color: red: 1, green: 1, blue: 1, alpha: 1, style: 31, label: CILSEV, active: 1, visible: 1, selected: 0, labelled: 0 cell_edges: a: 14.531 0.000 0.000, b: 0.000 16.594 0.000, c: -3.313 0.000 16.949, box: min: 0.000 0.000 0.000, max: 1.000 1.000 1.000, color: red: 1, green: 1, blue: 1, alpha: 1, style: 1, label: , active: 1, visible: 0, selected: 0, labelled: 1 default_style: 1 , default_atom_colorer_type: By Element , default_bond_colorer_type: By Atom Colour , default_atom_labeller_type: By Atom Label , default_bond_labeller_type: Fixed Label orientation: -0.192 0.000 0.981 -12.210 -0.981 0.000 -0.192 -0.851 -0.000 -1.000 -0.000 4.022 0.000 0.000 0.000 1.000 rotation_centre: -3.177 4.022 11.820 show_slicing_bounds: 1 graphics atoms: 0: element: Mo, formal_charge: 0, radius: 1.540, label: Mo1, site: orth: -2.615 3.751 12.490, frac: -0.012 0.226 0.737, sof: 1.000, uncertainty: 0: Precision: 5 Uncertainty: 5 1: Precision: 5 Uncertainty: 5 2: Precision: 5 Uncertainty: 4 , atomic displacement parameters: 1: element: N, formal_charge: 0, radius: 0.680, label: N1, site: orth: -2.446 5.718 13.039, frac: 0.007 0.345 0.769, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 5 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 4 , atomic displacement parameters: 2: element: N, formal_charge: 0, radius: 0.680, label: N2, site: orth: -2.348 6.749 13.388, frac: 0.019 0.407 0.790, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 3: element: N, formal_charge: 0, radius: 0.680, label: N3, site: orth: -1.461 3.269 14.029, frac: 0.088 0.197 0.828, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 5 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 4: element: N, formal_charge: 0, radius: 0.680, label: N4, site: orth: -0.803 3.027 14.909, frac: 0.145 0.182 0.880, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 5: element: N, formal_charge: 0, radius: 0.680, label: N5, site: orth: -2.706 1.782 12.075, frac: -0.024 0.107 0.712, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 5 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 4 , atomic displacement parameters: 6: element: N, formal_charge: 0, radius: 0.680, label: N6, site: orth: -2.714 0.694 11.892, frac: -0.027 0.042 0.702, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 7: element: P, formal_charge: 0, radius: 1.050, label: P1, site: orth: -0.508 3.881 11.183, frac: 0.116 0.234 0.660, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 2 1: Precision: 4 Uncertainty: 1 2: Precision: 4 Uncertainty: 1 , atomic displacement parameters: 8: element: C, formal_charge: 0, radius: 0.680, label: C1, site: orth: -0.531 3.453 9.392, frac: 0.090 0.208 0.554, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 9: element: C, formal_charge: 0, radius: 0.680, label: C2, site: orth: -0.409 4.374 8.386, frac: 0.085 0.264 0.495, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 10: element: C, formal_charge: 0, radius: 0.680, label: C3, site: orth: -0.539 3.979 7.037, frac: 0.058 0.240 0.415, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 11: element: C, formal_charge: 0, radius: 0.680, label: C4, site: orth: -0.772 2.673 6.746, frac: 0.038 0.161 0.398, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 7 , atomic displacement parameters: 12: element: C, formal_charge: 0, radius: 0.680, label: C5, site: orth: -0.849 1.756 7.697, frac: 0.045 0.106 0.454, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 13: element: C, formal_charge: 0, radius: 0.680, label: C6, site: orth: -0.758 2.111 9.039, frac: 0.069 0.127 0.533, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 14: element: C, formal_charge: 0, radius: 0.680, label: C7, site: orth: 0.756 2.706 11.819, frac: 0.211 0.163 0.697, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 15: element: C, formal_charge: 0, radius: 0.680, label: C8, site: orth: 2.132 2.665 11.132, frac: 0.297 0.161 0.657, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 16: element: C, formal_charge: 0, radius: 0.680, label: C9, site: orth: 3.106 1.809 11.861, frac: 0.373 0.109 0.700, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 9 1: Precision: 4 Uncertainty: 10 2: Precision: 4 Uncertainty: 9 , atomic displacement parameters: 17: element: C, formal_charge: 0, radius: 0.680, label: C10, site: orth: 0.436 5.448 11.159, frac: 0.180 0.328 0.658, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 18: element: C, formal_charge: 0, radius: 0.680, label: C11, site: orth: 1.037 5.854 12.507, frac: 0.240 0.353 0.738, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 19: element: C, formal_charge: 0, radius: 0.680, label: C12, site: orth: 1.866 7.087 12.444, frac: 0.296 0.427 0.734, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 9 1: Precision: 4 Uncertainty: 8 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 20: element: P, formal_charge: 0, radius: 1.050, label: P2, site: orth: -3.971 4.588 10.548, frac: -0.131 0.277 0.622, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 2 1: Precision: 4 Uncertainty: 1 2: Precision: 4 Uncertainty: 1 , atomic displacement parameters: 21: element: C, formal_charge: 0, radius: 0.680, label: C13, site: orth: -5.695 5.131 10.846, frac: -0.246 0.309 0.640, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 22: element: C, formal_charge: 0, radius: 0.680, label: C14, site: orth: -6.794 4.611 10.188, frac: -0.331 0.278 0.601, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 23: element: C, formal_charge: 0, radius: 0.680, label: C15, site: orth: -8.084 5.078 10.507, frac: -0.415 0.306 0.620, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 24: element: C, formal_charge: 0, radius: 0.680, label: C16, site: orth: -8.269 6.062 11.451, frac: -0.415 0.365 0.676, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 25: element: C, formal_charge: 0, radius: 0.680, label: C17, site: orth: -7.188 6.575 12.122, frac: -0.332 0.396 0.715, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 26: element: C, formal_charge: 0, radius: 0.680, label: C18, site: orth: -5.912 6.087 11.815, frac: -0.248 0.367 0.697, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 27: element: C, formal_charge: 0, radius: 0.680, label: C19, site: orth: -3.278 6.181 9.873, frac: -0.093 0.373 0.583, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 28: element: C, formal_charge: 0, radius: 0.680, label: C20, site: orth: -4.060 6.847 8.737, frac: -0.162 0.413 0.516, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 9 1: Precision: 4 Uncertainty: 8 2: Precision: 4 Uncertainty: 8 , atomic displacement parameters: 29: element: C, formal_charge: 0, radius: 0.680, label: C21, site: orth: -3.497 8.113 8.307, frac: -0.129 0.489 0.490, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 10 1: Precision: 4 Uncertainty: 11 2: Precision: 4 Uncertainty: 10 , atomic displacement parameters: 30: element: C, formal_charge: 0, radius: 0.680, label: C22, site: orth: -4.119 3.632 8.978, frac: -0.163 0.219 0.530, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 31: element: C, formal_charge: 0, radius: 0.680, label: C23, site: orth: -4.529 2.175 9.068, frac: -0.190 0.131 0.535, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 32: element: C, formal_charge: 0, radius: 0.680, label: C24, site: orth: -4.699 1.561 7.695, frac: -0.220 0.094 0.454, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 33: element: P, formal_charge: 0, radius: 1.050, label: P3, site: orth: -4.510 3.430 14.085, frac: -0.121 0.207 0.831, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 2 1: Precision: 4 Uncertainty: 1 2: Precision: 4 Uncertainty: 1 , atomic displacement parameters: 34: element: C, formal_charge: 0, radius: 0.680, label: C25, site: orth: -4.730 4.852 15.231, frac: -0.121 0.292 0.899, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 35: element: C, formal_charge: 0, radius: 0.680, label: C26, site: orth: -5.862 5.627 15.263, frac: -0.198 0.339 0.901, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 36: element: C, formal_charge: 0, radius: 0.680, label: C27, site: orth: -5.934 6.759 16.071, frac: -0.192 0.407 0.948, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 37: element: C, formal_charge: 0, radius: 0.680, label: C28, site: orth: -4.857 7.089 16.856, frac: -0.108 0.427 0.995, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 38: element: C, formal_charge: 0, radius: 0.680, label: C29, site: orth: -3.725 6.317 16.820, frac: -0.030 0.381 0.992, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 39: element: C, formal_charge: 0, radius: 0.680, label: C30, site: orth: -3.670 5.224 16.015, frac: -0.037 0.315 0.945, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 40: element: C, formal_charge: 0, radius: 0.680, label: C31, site: orth: -6.215 3.032 13.536, frac: -0.246 0.183 0.799, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 41: element: C, formal_charge: 0, radius: 0.680, label: C32, site: orth: -6.302 1.759 12.751, frac: -0.262 0.106 0.752, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 42: element: C, formal_charge: 0, radius: 0.680, label: C33, site: orth: -7.714 1.417 12.278, frac: -0.366 0.085 0.724, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 7 , atomic displacement parameters: 43: element: C, formal_charge: 0, radius: 0.680, label: C34, site: orth: -4.224 2.036 15.290, frac: -0.085 0.123 0.902, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 44: element: C, formal_charge: 0, radius: 0.680, label: C35, site: orth: -5.316 1.789 16.342, frac: -0.146 0.108 0.964, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 45: element: C, formal_charge: 0, radius: 0.680, label: C36, site: orth: -4.992 0.649 17.275, frac: -0.111 0.039 1.019, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 46: element: H, formal_charge: 0, radius: 0.230, label: H1, site: orth: -0.230 5.312 8.605, frac: 0.100 0.320 0.508, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 47: element: H, formal_charge: 0, radius: 0.230, label: H2, site: orth: -0.461 4.641 6.319, frac: 0.053 0.280 0.373, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 48: element: H, formal_charge: 0, radius: 0.230, label: H3, site: orth: -0.884 2.404 5.810, frac: 0.017 0.145 0.343, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 49: element: H, formal_charge: 0, radius: 0.230, label: H4, site: orth: -0.973 0.815 7.451, frac: 0.033 0.049 0.440, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 50: element: H, formal_charge: 0, radius: 0.230, label: H5, site: orth: -0.851 1.429 9.737, frac: 0.072 0.086 0.575, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 51: element: H, formal_charge: 0, radius: 0.230, label: H6, site: orth: 0.373 1.807 11.754, frac: 0.184 0.109 0.694, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 52: element: H, formal_charge: 0, radius: 0.230, label: H7, site: orth: 0.909 2.929 12.761, frac: 0.234 0.177 0.753, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 53: element: H, formal_charge: 0, radius: 0.230, label: H8, site: orth: 2.487 3.576 11.086, frac: 0.320 0.216 0.654, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 54: element: H, formal_charge: 0, radius: 0.230, label: H9, site: orth: 2.019 2.312 10.225, frac: 0.277 0.139 0.603, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 55: element: H, formal_charge: 0, radius: 0.230, label: H10, site: orth: 3.963 1.814 11.387, frac: 0.426 0.109 0.672, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 56: element: H, formal_charge: 0, radius: 0.230, label: H11, site: orth: 2.764 0.891 11.907, frac: 0.350 0.054 0.703, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 57: element: H, formal_charge: 0, radius: 0.230, label: H12, site: orth: 3.232 2.156 12.768, frac: 0.394 0.130 0.753, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 58: element: H, formal_charge: 0, radius: 0.230, label: H13, site: orth: -0.167 6.163 10.868, frac: 0.135 0.371 0.641, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 59: element: H, formal_charge: 0, radius: 0.230, label: H14, site: orth: 1.168 5.355 10.515, frac: 0.222 0.323 0.620, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 60: element: H, formal_charge: 0, radius: 0.230, label: H15, site: orth: 1.601 5.119 12.827, frac: 0.283 0.309 0.757, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 61: element: H, formal_charge: 0, radius: 0.230, label: H16, site: orth: 0.305 6.005 13.139, frac: 0.198 0.362 0.775, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 62: element: H, formal_charge: 0, radius: 0.230, label: H17, site: orth: 2.219 7.290 13.336, frac: 0.332 0.439 0.787, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 63: element: H, formal_charge: 0, radius: 0.230, label: H18, site: orth: 1.315 7.836 12.134, frac: 0.254 0.472 0.716, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 64: element: H, formal_charge: 0, radius: 0.230, label: H19, site: orth: 2.611 6.950 11.822, frac: 0.339 0.419 0.698, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 65: element: H, formal_charge: 0, radius: 0.230, label: H20, site: orth: -6.676 3.921 9.502, frac: -0.332 0.236 0.561, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 66: element: H, formal_charge: 0, radius: 0.230, label: H21, site: orth: -8.864 4.696 10.051, frac: -0.475 0.283 0.593, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 67: element: H, formal_charge: 0, radius: 0.230, label: H22, site: orth: -9.169 6.397 11.642, frac: -0.474 0.386 0.687, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 68: element: H, formal_charge: 0, radius: 0.230, label: H23, site: orth: -7.307 7.268 12.805, frac: -0.331 0.438 0.756, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 69: element: H, formal_charge: 0, radius: 0.230, label: H24, site: orth: -5.142 6.440 12.310, frac: -0.188 0.388 0.726, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 70: element: H, formal_charge: 0, radius: 0.230, label: H25, site: orth: -2.375 5.994 9.541, frac: -0.035 0.361 0.563, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 71: element: H, formal_charge: 0, radius: 0.230, label: H26, site: orth: -3.230 6.820 10.614, frac: -0.080 0.411 0.626, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 72: element: H, formal_charge: 0, radius: 0.230, label: H27, site: orth: -4.978 7.006 9.044, frac: -0.221 0.422 0.534, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 73: element: H, formal_charge: 0, radius: 0.230, label: H28, site: orth: -4.073 6.238 7.970, frac: -0.173 0.376 0.470, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 74: element: H, formal_charge: 0, radius: 0.230, label: H29, site: orth: -4.042 8.483 7.581, frac: -0.176 0.511 0.447, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 75: element: H, formal_charge: 0, radius: 0.230, label: H30, site: orth: -2.583 7.972 7.986, frac: -0.070 0.480 0.471, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 76: element: H, formal_charge: 0, radius: 0.230, label: H31, site: orth: -3.487 8.738 9.059, frac: -0.118 0.527 0.534, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 77: element: H, formal_charge: 0, radius: 0.230, label: H32, site: orth: -3.245 3.662 8.534, frac: -0.109 0.221 0.504, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 78: element: H, formal_charge: 0, radius: 0.230, label: H33, site: orth: -4.785 4.089 8.420, frac: -0.216 0.246 0.497, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 79: element: H, formal_charge: 0, radius: 0.230, label: H34, site: orth: -5.378 2.112 9.553, frac: -0.242 0.127 0.564, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 80: element: H, formal_charge: 0, radius: 0.230, label: H35, site: orth: -3.838 1.679 9.554, frac: -0.136 0.101 0.564, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 81: element: H, formal_charge: 0, radius: 0.230, label: H36, site: orth: -4.963 0.622 7.788, frac: -0.237 0.037 0.460, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 82: element: H, formal_charge: 0, radius: 0.230, label: H37, site: orth: -3.853 1.616 7.207, frac: -0.168 0.097 0.425, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 83: element: H, formal_charge: 0, radius: 0.230, label: H38, site: orth: -5.392 2.049 7.203, frac: -0.274 0.124 0.425, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 84: element: H, formal_charge: 0, radius: 0.230, label: H39, site: orth: -6.631 5.380 14.709, frac: -0.259 0.324 0.868, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 85: element: H, formal_charge: 0, radius: 0.230, label: H40, site: orth: -6.744 7.311 16.080, frac: -0.248 0.441 0.949, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 86: element: H, formal_charge: 0, radius: 0.230, label: H41, site: orth: -4.897 7.876 17.441, frac: -0.102 0.475 1.029, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 87: element: H, formal_charge: 0, radius: 0.230, label: H42, site: orth: -2.953 6.555 17.375, frac: 0.031 0.395 1.025, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 88: element: H, formal_charge: 0, radius: 0.230, label: H43, site: orth: -2.851 4.686 15.998, frac: 0.019 0.282 0.944, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 89: element: H, formal_charge: 0, radius: 0.230, label: H44, site: orth: -6.539 3.767 12.975, frac: -0.276 0.227 0.766, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 90: element: H, formal_charge: 0, radius: 0.230, label: H45, site: orth: -6.785 2.949 14.327, frac: -0.274 0.178 0.845, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 91: element: H, formal_charge: 0, radius: 0.230, label: H46, site: orth: -5.726 1.842 11.963, frac: -0.233 0.111 0.706, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 92: element: H, formal_charge: 0, radius: 0.230, label: H47, site: orth: -5.981 1.026 13.315, frac: -0.233 0.062 0.786, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 93: element: H, formal_charge: 0, radius: 0.230, label: H48, site: orth: -7.695 0.577 11.775, frac: -0.371 0.035 0.695, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 94: element: H, formal_charge: 0, radius: 0.230, label: H49, site: orth: -8.047 2.137 11.702, frac: -0.396 0.129 0.690, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 95: element: H, formal_charge: 0, radius: 0.230, label: H50, site: orth: -8.303 1.321 13.056, frac: -0.396 0.080 0.770, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 96: element: H, formal_charge: 0, radius: 0.230, label: H51, site: orth: -3.390 2.225 15.768, frac: -0.021 0.134 0.930, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 97: element: H, formal_charge: 0, radius: 0.230, label: H52, site: orth: -4.122 1.211 14.770, frac: -0.085 0.073 0.871, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 98: element: H, formal_charge: 0, radius: 0.230, label: H53, site: orth: -6.155 1.583 15.880, frac: -0.210 0.095 0.937, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 99: element: H, formal_charge: 0, radius: 0.230, label: H54, site: orth: -5.427 2.604 16.875, frac: -0.147 0.157 0.996, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 100: element: H, formal_charge: 0, radius: 0.230, label: H55, site: orth: -5.720 0.538 17.920, frac: -0.153 0.032 1.057, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 101: element: H, formal_charge: 0, radius: 0.230, label: H56, site: orth: -4.159 0.845 17.753, frac: -0.047 0.051 1.047, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 102: element: H, formal_charge: 0, radius: 0.230, label: H57, site: orth: -4.887 -0.178 16.758, frac: -0.111 -0.011 0.989, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: graphics bonds: 0: atom1: 0 (Mo1), atom2: 1 (N1), type: 1, polymeric: 0, cyclic: 0 1: atom1: 1 (N1), atom2: 2 (N2), type: 3, polymeric: 0, cyclic: 0 2: atom1: 3 (N3), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 3: atom1: 4 (N4), atom2: 3 (N3), type: 3, polymeric: 0, cyclic: 0 4: atom1: 5 (N5), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 5: atom1: 6 (N6), atom2: 5 (N5), type: 3, polymeric: 0, cyclic: 0 6: atom1: 7 (P1), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 7: atom1: 8 (C1), atom2: 7 (P1), type: 1, polymeric: 0, cyclic: 0 8: atom1: 9 (C2), atom2: 8 (C1), type: 5, polymeric: 0, cyclic: 1 9: atom1: 10 (C3), atom2: 9 (C2), type: 5, polymeric: 0, cyclic: 1 10: atom1: 11 (C4), atom2: 10 (C3), type: 5, polymeric: 0, cyclic: 1 11: atom1: 12 (C5), atom2: 11 (C4), type: 5, polymeric: 0, cyclic: 1 12: atom1: 13 (C6), atom2: 8 (C1), type: 5, polymeric: 0, cyclic: 1 13: atom1: 14 (C7), atom2: 7 (P1), type: 1, polymeric: 0, cyclic: 0 14: atom1: 15 (C8), atom2: 14 (C7), type: 1, polymeric: 0, cyclic: 0 15: atom1: 16 (C9), atom2: 15 (C8), type: 1, polymeric: 0, cyclic: 0 16: atom1: 17 (C10), atom2: 7 (P1), type: 1, polymeric: 0, cyclic: 0 17: atom1: 18 (C11), atom2: 17 (C10), type: 1, polymeric: 0, cyclic: 0 18: atom1: 19 (C12), atom2: 18 (C11), type: 1, polymeric: 0, cyclic: 0 19: atom1: 20 (P2), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 20: atom1: 21 (C13), atom2: 20 (P2), type: 1, polymeric: 0, cyclic: 0 21: atom1: 22 (C14), atom2: 21 (C13), type: 5, polymeric: 0, cyclic: 1 22: atom1: 23 (C15), atom2: 22 (C14), type: 5, polymeric: 0, cyclic: 1 23: atom1: 24 (C16), atom2: 23 (C15), type: 5, polymeric: 0, cyclic: 1 24: atom1: 25 (C17), atom2: 24 (C16), type: 5, polymeric: 0, cyclic: 1 25: atom1: 26 (C18), atom2: 21 (C13), type: 5, polymeric: 0, cyclic: 1 26: atom1: 27 (C19), atom2: 20 (P2), type: 1, polymeric: 0, cyclic: 0 27: atom1: 28 (C20), atom2: 27 (C19), type: 1, polymeric: 0, cyclic: 0 28: atom1: 29 (C21), atom2: 28 (C20), type: 1, polymeric: 0, cyclic: 0 29: atom1: 30 (C22), atom2: 20 (P2), type: 1, polymeric: 0, cyclic: 0 30: atom1: 31 (C23), atom2: 30 (C22), type: 1, polymeric: 0, cyclic: 0 31: atom1: 32 (C24), atom2: 31 (C23), type: 1, polymeric: 0, cyclic: 0 32: atom1: 33 (P3), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 33: atom1: 34 (C25), atom2: 33 (P3), type: 1, polymeric: 0, cyclic: 0 34: atom1: 35 (C26), atom2: 34 (C25), type: 5, polymeric: 0, cyclic: 1 35: atom1: 36 (C27), atom2: 35 (C26), type: 5, polymeric: 0, cyclic: 1 36: atom1: 37 (C28), atom2: 36 (C27), type: 5, polymeric: 0, cyclic: 1 37: atom1: 38 (C29), atom2: 37 (C28), type: 5, polymeric: 0, cyclic: 1 38: atom1: 39 (C30), atom2: 34 (C25), type: 5, polymeric: 0, cyclic: 1 39: atom1: 40 (C31), atom2: 33 (P3), type: 1, polymeric: 0, cyclic: 0 40: atom1: 41 (C32), atom2: 40 (C31), type: 1, polymeric: 0, cyclic: 0 41: atom1: 42 (C33), atom2: 41 (C32), type: 1, polymeric: 0, cyclic: 0 42: atom1: 43 (C34), atom2: 33 (P3), type: 1, polymeric: 0, cyclic: 0 43: atom1: 44 (C35), atom2: 43 (C34), type: 1, polymeric: 0, cyclic: 0 44: atom1: 45 (C36), atom2: 44 (C35), type: 1, polymeric: 0, cyclic: 0 45: atom1: 46 (H1), atom2: 9 (C2), type: 1, polymeric: 0, cyclic: 0 46: atom1: 47 (H2), atom2: 10 (C3), type: 1, polymeric: 0, cyclic: 0 47: atom1: 48 (H3), atom2: 11 (C4), type: 1, polymeric: 0, cyclic: 0 48: atom1: 49 (H4), atom2: 12 (C5), type: 1, polymeric: 0, cyclic: 0 49: atom1: 50 (H5), atom2: 13 (C6), type: 1, polymeric: 0, cyclic: 0 50: atom1: 51 (H6), atom2: 14 (C7), type: 1, polymeric: 0, cyclic: 0 51: atom1: 52 (H7), atom2: 14 (C7), type: 1, polymeric: 0, cyclic: 0 52: atom1: 53 (H8), atom2: 15 (C8), type: 1, polymeric: 0, cyclic: 0 53: atom1: 54 (H9), atom2: 15 (C8), type: 1, polymeric: 0, cyclic: 0 54: atom1: 55 (H10), atom2: 16 (C9), type: 1, polymeric: 0, cyclic: 0 55: atom1: 56 (H11), atom2: 16 (C9), type: 1, polymeric: 0, cyclic: 0 56: atom1: 57 (H12), atom2: 16 (C9), type: 1, polymeric: 0, cyclic: 0 57: atom1: 58 (H13), atom2: 17 (C10), type: 1, polymeric: 0, cyclic: 0 58: atom1: 59 (H14), atom2: 17 (C10), type: 1, polymeric: 0, cyclic: 0 59: atom1: 60 (H15), atom2: 18 (C11), type: 1, polymeric: 0, cyclic: 0 60: atom1: 61 (H16), atom2: 18 (C11), type: 1, polymeric: 0, cyclic: 0 61: atom1: 62 (H17), atom2: 19 (C12), type: 1, polymeric: 0, cyclic: 0 62: atom1: 63 (H18), atom2: 19 (C12), type: 1, polymeric: 0, cyclic: 0 63: atom1: 64 (H19), atom2: 19 (C12), type: 1, polymeric: 0, cyclic: 0 64: atom1: 65 (H20), atom2: 22 (C14), type: 1, polymeric: 0, cyclic: 0 65: atom1: 66 (H21), atom2: 23 (C15), type: 1, polymeric: 0, cyclic: 0 66: atom1: 67 (H22), atom2: 24 (C16), type: 1, polymeric: 0, cyclic: 0 67: atom1: 68 (H23), atom2: 25 (C17), type: 1, polymeric: 0, cyclic: 0 68: atom1: 69 (H24), atom2: 26 (C18), type: 1, polymeric: 0, cyclic: 0 69: atom1: 70 (H25), atom2: 27 (C19), type: 1, polymeric: 0, cyclic: 0 70: atom1: 71 (H26), atom2: 27 (C19), type: 1, polymeric: 0, cyclic: 0 71: atom1: 72 (H27), atom2: 28 (C20), type: 1, polymeric: 0, cyclic: 0 72: atom1: 73 (H28), atom2: 28 (C20), type: 1, polymeric: 0, cyclic: 0 73: atom1: 74 (H29), atom2: 29 (C21), type: 1, polymeric: 0, cyclic: 0 74: atom1: 75 (H30), atom2: 29 (C21), type: 1, polymeric: 0, cyclic: 0 75: atom1: 76 (H31), atom2: 29 (C21), type: 1, polymeric: 0, cyclic: 0 76: atom1: 77 (H32), atom2: 30 (C22), type: 1, polymeric: 0, cyclic: 0 77: atom1: 78 (H33), atom2: 30 (C22), type: 1, polymeric: 0, cyclic: 0 78: atom1: 79 (H34), atom2: 31 (C23), type: 1, polymeric: 0, cyclic: 0 79: atom1: 80 (H35), atom2: 31 (C23), type: 1, polymeric: 0, cyclic: 0 80: atom1: 81 (H36), atom2: 32 (C24), type: 1, polymeric: 0, cyclic: 0 81: atom1: 82 (H37), atom2: 32 (C24), type: 1, polymeric: 0, cyclic: 0 82: atom1: 83 (H38), atom2: 32 (C24), type: 1, polymeric: 0, cyclic: 0 83: atom1: 84 (H39), atom2: 35 (C26), type: 1, polymeric: 0, cyclic: 0 84: atom1: 85 (H40), atom2: 36 (C27), type: 1, polymeric: 0, cyclic: 0 85: atom1: 86 (H41), atom2: 37 (C28), type: 1, polymeric: 0, cyclic: 0 86: atom1: 87 (H42), atom2: 38 (C29), type: 1, polymeric: 0, cyclic: 0 87: atom1: 88 (H43), atom2: 39 (C30), type: 1, polymeric: 0, cyclic: 0 88: atom1: 89 (H44), atom2: 40 (C31), type: 1, polymeric: 0, cyclic: 0 89: atom1: 90 (H45), atom2: 40 (C31), type: 1, polymeric: 0, cyclic: 0 90: atom1: 91 (H46), atom2: 41 (C32), type: 1, polymeric: 0, cyclic: 0 91: atom1: 92 (H47), atom2: 41 (C32), type: 1, polymeric: 0, cyclic: 0 92: atom1: 93 (H48), atom2: 42 (C33), type: 1, polymeric: 0, cyclic: 0 93: atom1: 94 (H49), atom2: 42 (C33), type: 1, polymeric: 0, cyclic: 0 94: atom1: 95 (H50), atom2: 42 (C33), type: 1, polymeric: 0, cyclic: 0 95: atom1: 96 (H51), atom2: 43 (C34), type: 1, polymeric: 0, cyclic: 0 96: atom1: 97 (H52), atom2: 43 (C34), type: 1, polymeric: 0, cyclic: 0 97: atom1: 98 (H53), atom2: 44 (C35), type: 1, polymeric: 0, cyclic: 0 98: atom1: 99 (H54), atom2: 44 (C35), type: 1, polymeric: 0, cyclic: 0 99: atom1: 100 (H55), atom2: 45 (C36), type: 1, polymeric: 0, cyclic: 0 100: atom1: 101 (H56), atom2: 45 (C36), type: 1, polymeric: 0, cyclic: 0 101: atom1: 102 (H57), atom2: 45 (C36), type: 1, polymeric: 0, cyclic: 0 102: atom1: 12 (C5), atom2: 13 (C6), type: 5, polymeric: 0, cyclic: 1 103: atom1: 25 (C17), atom2: 26 (C18), type: 5, polymeric: 0, cyclic: 1 104: atom1: 38 (C29), atom2: 39 (C30), type: 5, polymeric: 0, cyclic: 1 graphics primitives: graphics surfaces: packing: (CrystalStructurePackingView) packing: 0 packing_box (Box) xmin: 0.000 ymin: 0.000 zmin: 0.000 xmax: 1.000 ymax: 1.000 zmax: 1.000 slicing: (CrystalStructureSlicingView) slicing: 0 plane (Plane) normal (Vector) vector (Container) count: 3 item: 1.000 item: 0.000 item: 0.000 distance: 0.000 v1 (Vector) vector (Container) count: 3 item: 0.000 item: -1.000 item: 0.000 v2 (Vector) vector (Container) count: 3 item: 0.000 item: 0.000 item: -1.000 thickness: 10.000 width: 20.000 displacement: 0.000 crystal: crystal_structure: cell: a: 14.531(4), b: 16.594(5), c: 17.270(5), alpha: 90, beta: 101.06(2), gamma: 90 spacegroup: name: P21/n, number: 14, nsymmops: 4 symmop 0: x,y,z symmop 1: 1/2-x,1/2+y,1/2-z symmop 2: -x,-y,-z symmop 3: 1/2+x,1/2-y,1/2+z molecule: atoms: 103, bonds: 105 0: element: Mo, formal_charge: 0, radius: 1.540, label: Mo1, site: orth: -2.615 3.751 12.490, frac: -0.012 0.226 0.737, sof: 1.000, uncertainty: 0: Precision: 5 Uncertainty: 5 1: Precision: 5 Uncertainty: 5 2: Precision: 5 Uncertainty: 4 , atomic displacement parameters: 1: element: N, formal_charge: 0, radius: 0.680, label: N1, site: orth: -2.446 5.718 13.039, frac: 0.007 0.345 0.769, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 5 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 4 , atomic displacement parameters: 2: element: N, formal_charge: 0, radius: 0.680, label: N2, site: orth: -2.348 6.749 13.388, frac: 0.019 0.407 0.790, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 3: element: N, formal_charge: 0, radius: 0.680, label: N3, site: orth: -1.461 3.269 14.029, frac: 0.088 0.197 0.828, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 5 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 4: element: N, formal_charge: 0, radius: 0.680, label: N4, site: orth: -0.803 3.027 14.909, frac: 0.145 0.182 0.880, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 5: element: N, formal_charge: 0, radius: 0.680, label: N5, site: orth: -2.706 1.782 12.075, frac: -0.024 0.107 0.712, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 5 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 4 , atomic displacement parameters: 6: element: N, formal_charge: 0, radius: 0.680, label: N6, site: orth: -2.714 0.694 11.892, frac: -0.027 0.042 0.702, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 7: element: P, formal_charge: 0, radius: 1.050, label: P1, site: orth: -0.508 3.881 11.183, frac: 0.116 0.234 0.660, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 2 1: Precision: 4 Uncertainty: 1 2: Precision: 4 Uncertainty: 1 , atomic displacement parameters: 8: element: C, formal_charge: 0, radius: 0.680, label: C1, site: orth: -0.531 3.453 9.392, frac: 0.090 0.208 0.554, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 9: element: C, formal_charge: 0, radius: 0.680, label: C2, site: orth: -0.409 4.374 8.386, frac: 0.085 0.264 0.495, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 10: element: C, formal_charge: 0, radius: 0.680, label: C3, site: orth: -0.539 3.979 7.037, frac: 0.058 0.240 0.415, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 11: element: C, formal_charge: 0, radius: 0.680, label: C4, site: orth: -0.772 2.673 6.746, frac: 0.038 0.161 0.398, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 7 , atomic displacement parameters: 12: element: C, formal_charge: 0, radius: 0.680, label: C5, site: orth: -0.849 1.756 7.697, frac: 0.045 0.106 0.454, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 13: element: C, formal_charge: 0, radius: 0.680, label: C6, site: orth: -0.758 2.111 9.039, frac: 0.069 0.127 0.533, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 14: element: C, formal_charge: 0, radius: 0.680, label: C7, site: orth: 0.756 2.706 11.819, frac: 0.211 0.163 0.697, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 15: element: C, formal_charge: 0, radius: 0.680, label: C8, site: orth: 2.132 2.665 11.132, frac: 0.297 0.161 0.657, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 16: element: C, formal_charge: 0, radius: 0.680, label: C9, site: orth: 3.106 1.809 11.861, frac: 0.373 0.109 0.700, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 9 1: Precision: 4 Uncertainty: 10 2: Precision: 4 Uncertainty: 9 , atomic displacement parameters: 17: element: C, formal_charge: 0, radius: 0.680, label: C10, site: orth: 0.436 5.448 11.159, frac: 0.180 0.328 0.658, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 18: element: C, formal_charge: 0, radius: 0.680, label: C11, site: orth: 1.037 5.854 12.507, frac: 0.240 0.353 0.738, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 19: element: C, formal_charge: 0, radius: 0.680, label: C12, site: orth: 1.866 7.087 12.444, frac: 0.296 0.427 0.734, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 9 1: Precision: 4 Uncertainty: 8 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 20: element: P, formal_charge: 0, radius: 1.050, label: P2, site: orth: -3.971 4.588 10.548, frac: -0.131 0.277 0.622, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 2 1: Precision: 4 Uncertainty: 1 2: Precision: 4 Uncertainty: 1 , atomic displacement parameters: 21: element: C, formal_charge: 0, radius: 0.680, label: C13, site: orth: -5.695 5.131 10.846, frac: -0.246 0.309 0.640, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 22: element: C, formal_charge: 0, radius: 0.680, label: C14, site: orth: -6.794 4.611 10.188, frac: -0.331 0.278 0.601, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 23: element: C, formal_charge: 0, radius: 0.680, label: C15, site: orth: -8.084 5.078 10.507, frac: -0.415 0.306 0.620, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 24: element: C, formal_charge: 0, radius: 0.680, label: C16, site: orth: -8.269 6.062 11.451, frac: -0.415 0.365 0.676, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 25: element: C, formal_charge: 0, radius: 0.680, label: C17, site: orth: -7.188 6.575 12.122, frac: -0.332 0.396 0.715, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 26: element: C, formal_charge: 0, radius: 0.680, label: C18, site: orth: -5.912 6.087 11.815, frac: -0.248 0.367 0.697, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 27: element: C, formal_charge: 0, radius: 0.680, label: C19, site: orth: -3.278 6.181 9.873, frac: -0.093 0.373 0.583, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 28: element: C, formal_charge: 0, radius: 0.680, label: C20, site: orth: -4.060 6.847 8.737, frac: -0.162 0.413 0.516, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 9 1: Precision: 4 Uncertainty: 8 2: Precision: 4 Uncertainty: 8 , atomic displacement parameters: 29: element: C, formal_charge: 0, radius: 0.680, label: C21, site: orth: -3.497 8.113 8.307, frac: -0.129 0.489 0.490, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 10 1: Precision: 4 Uncertainty: 11 2: Precision: 4 Uncertainty: 10 , atomic displacement parameters: 30: element: C, formal_charge: 0, radius: 0.680, label: C22, site: orth: -4.119 3.632 8.978, frac: -0.163 0.219 0.530, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 31: element: C, formal_charge: 0, radius: 0.680, label: C23, site: orth: -4.529 2.175 9.068, frac: -0.190 0.131 0.535, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 32: element: C, formal_charge: 0, radius: 0.680, label: C24, site: orth: -4.699 1.561 7.695, frac: -0.220 0.094 0.454, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 33: element: P, formal_charge: 0, radius: 1.050, label: P3, site: orth: -4.510 3.430 14.085, frac: -0.121 0.207 0.831, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 2 1: Precision: 4 Uncertainty: 1 2: Precision: 4 Uncertainty: 1 , atomic displacement parameters: 34: element: C, formal_charge: 0, radius: 0.680, label: C25, site: orth: -4.730 4.852 15.231, frac: -0.121 0.292 0.899, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 35: element: C, formal_charge: 0, radius: 0.680, label: C26, site: orth: -5.862 5.627 15.263, frac: -0.198 0.339 0.901, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 36: element: C, formal_charge: 0, radius: 0.680, label: C27, site: orth: -5.934 6.759 16.071, frac: -0.192 0.407 0.948, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 37: element: C, formal_charge: 0, radius: 0.680, label: C28, site: orth: -4.857 7.089 16.856, frac: -0.108 0.427 0.995, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 38: element: C, formal_charge: 0, radius: 0.680, label: C29, site: orth: -3.725 6.317 16.820, frac: -0.030 0.381 0.992, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 39: element: C, formal_charge: 0, radius: 0.680, label: C30, site: orth: -3.670 5.224 16.015, frac: -0.037 0.315 0.945, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 40: element: C, formal_charge: 0, radius: 0.680, label: C31, site: orth: -6.215 3.032 13.536, frac: -0.246 0.183 0.799, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 41: element: C, formal_charge: 0, radius: 0.680, label: C32, site: orth: -6.302 1.759 12.751, frac: -0.262 0.106 0.752, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 42: element: C, formal_charge: 0, radius: 0.680, label: C33, site: orth: -7.714 1.417 12.278, frac: -0.366 0.085 0.724, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 7 , atomic displacement parameters: 43: element: C, formal_charge: 0, radius: 0.680, label: C34, site: orth: -4.224 2.036 15.290, frac: -0.085 0.123 0.902, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 44: element: C, formal_charge: 0, radius: 0.680, label: C35, site: orth: -5.316 1.789 16.342, frac: -0.146 0.108 0.964, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 45: element: C, formal_charge: 0, radius: 0.680, label: C36, site: orth: -4.992 0.649 17.275, frac: -0.111 0.039 1.019, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 46: element: H, formal_charge: 0, radius: 0.230, label: H1, site: orth: -0.230 5.312 8.605, frac: 0.100 0.320 0.508, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 47: element: H, formal_charge: 0, radius: 0.230, label: H2, site: orth: -0.461 4.641 6.319, frac: 0.053 0.280 0.373, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 48: element: H, formal_charge: 0, radius: 0.230, label: H3, site: orth: -0.884 2.404 5.810, frac: 0.017 0.145 0.343, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 49: element: H, formal_charge: 0, radius: 0.230, label: H4, site: orth: -0.973 0.815 7.451, frac: 0.033 0.049 0.440, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 50: element: H, formal_charge: 0, radius: 0.230, label: H5, site: orth: -0.851 1.429 9.737, frac: 0.072 0.086 0.575, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 51: element: H, formal_charge: 0, radius: 0.230, label: H6, site: orth: 0.373 1.807 11.754, frac: 0.184 0.109 0.694, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 52: element: H, formal_charge: 0, radius: 0.230, label: H7, site: orth: 0.909 2.929 12.761, frac: 0.234 0.177 0.753, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 53: element: H, formal_charge: 0, radius: 0.230, label: H8, site: orth: 2.487 3.576 11.086, frac: 0.320 0.216 0.654, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 54: element: H, formal_charge: 0, radius: 0.230, label: H9, site: orth: 2.019 2.312 10.225, frac: 0.277 0.139 0.603, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 55: element: H, formal_charge: 0, radius: 0.230, label: H10, site: orth: 3.963 1.814 11.387, frac: 0.426 0.109 0.672, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 56: element: H, formal_charge: 0, radius: 0.230, label: H11, site: orth: 2.764 0.891 11.907, frac: 0.350 0.054 0.703, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 57: element: H, formal_charge: 0, radius: 0.230, label: H12, site: orth: 3.232 2.156 12.768, frac: 0.394 0.130 0.753, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 58: element: H, formal_charge: 0, radius: 0.230, label: H13, site: orth: -0.167 6.163 10.868, frac: 0.135 0.371 0.641, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 59: element: H, formal_charge: 0, radius: 0.230, label: H14, site: orth: 1.168 5.355 10.515, frac: 0.222 0.323 0.620, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 60: element: H, formal_charge: 0, radius: 0.230, label: H15, site: orth: 1.601 5.119 12.827, frac: 0.283 0.309 0.757, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 61: element: H, formal_charge: 0, radius: 0.230, label: H16, site: orth: 0.305 6.005 13.139, frac: 0.198 0.362 0.775, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 62: element: H, formal_charge: 0, radius: 0.230, label: H17, site: orth: 2.219 7.290 13.336, frac: 0.332 0.439 0.787, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 63: element: H, formal_charge: 0, radius: 0.230, label: H18, site: orth: 1.315 7.836 12.134, frac: 0.254 0.472 0.716, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 64: element: H, formal_charge: 0, radius: 0.230, label: H19, site: orth: 2.611 6.950 11.822, frac: 0.339 0.419 0.698, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 65: element: H, formal_charge: 0, radius: 0.230, label: H20, site: orth: -6.676 3.921 9.502, frac: -0.332 0.236 0.561, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 66: element: H, formal_charge: 0, radius: 0.230, label: H21, site: orth: -8.864 4.696 10.051, frac: -0.475 0.283 0.593, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 67: element: H, formal_charge: 0, radius: 0.230, label: H22, site: orth: -9.169 6.397 11.642, frac: -0.474 0.386 0.687, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 68: element: H, formal_charge: 0, radius: 0.230, label: H23, site: orth: -7.307 7.268 12.805, frac: -0.331 0.438 0.756, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 69: element: H, formal_charge: 0, radius: 0.230, label: H24, site: orth: -5.142 6.440 12.310, frac: -0.188 0.388 0.726, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 70: element: H, formal_charge: 0, radius: 0.230, label: H25, site: orth: -2.375 5.994 9.541, frac: -0.035 0.361 0.563, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 71: element: H, formal_charge: 0, radius: 0.230, label: H26, site: orth: -3.230 6.820 10.614, frac: -0.080 0.411 0.626, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 72: element: H, formal_charge: 0, radius: 0.230, label: H27, site: orth: -4.978 7.006 9.044, frac: -0.221 0.422 0.534, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 73: element: H, formal_charge: 0, radius: 0.230, label: H28, site: orth: -4.073 6.238 7.970, frac: -0.173 0.376 0.470, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 74: element: H, formal_charge: 0, radius: 0.230, label: H29, site: orth: -4.042 8.483 7.581, frac: -0.176 0.511 0.447, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 75: element: H, formal_charge: 0, radius: 0.230, label: H30, site: orth: -2.583 7.972 7.986, frac: -0.070 0.480 0.471, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 76: element: H, formal_charge: 0, radius: 0.230, label: H31, site: orth: -3.487 8.738 9.059, frac: -0.118 0.527 0.534, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 77: element: H, formal_charge: 0, radius: 0.230, label: H32, site: orth: -3.245 3.662 8.534, frac: -0.109 0.221 0.504, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 78: element: H, formal_charge: 0, radius: 0.230, label: H33, site: orth: -4.785 4.089 8.420, frac: -0.216 0.246 0.497, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 79: element: H, formal_charge: 0, radius: 0.230, label: H34, site: orth: -5.378 2.112 9.553, frac: -0.242 0.127 0.564, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 80: element: H, formal_charge: 0, radius: 0.230, label: H35, site: orth: -3.838 1.679 9.554, frac: -0.136 0.101 0.564, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 81: element: H, formal_charge: 0, radius: 0.230, label: H36, site: orth: -4.963 0.622 7.788, frac: -0.237 0.037 0.460, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 82: element: H, formal_charge: 0, radius: 0.230, label: H37, site: orth: -3.853 1.616 7.207, frac: -0.168 0.097 0.425, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 83: element: H, formal_charge: 0, radius: 0.230, label: H38, site: orth: -5.392 2.049 7.203, frac: -0.274 0.124 0.425, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 84: element: H, formal_charge: 0, radius: 0.230, label: H39, site: orth: -6.631 5.380 14.709, frac: -0.259 0.324 0.868, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 85: element: H, formal_charge: 0, radius: 0.230, label: H40, site: orth: -6.744 7.311 16.080, frac: -0.248 0.441 0.949, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 86: element: H, formal_charge: 0, radius: 0.230, label: H41, site: orth: -4.897 7.876 17.441, frac: -0.102 0.475 1.029, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 87: element: H, formal_charge: 0, radius: 0.230, label: H42, site: orth: -2.953 6.555 17.375, frac: 0.031 0.395 1.025, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 88: element: H, formal_charge: 0, radius: 0.230, label: H43, site: orth: -2.851 4.686 15.998, frac: 0.019 0.282 0.944, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 89: element: H, formal_charge: 0, radius: 0.230, label: H44, site: orth: -6.539 3.767 12.975, frac: -0.276 0.227 0.766, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 90: element: H, formal_charge: 0, radius: 0.230, label: H45, site: orth: -6.785 2.949 14.327, frac: -0.274 0.178 0.845, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 91: element: H, formal_charge: 0, radius: 0.230, label: H46, site: orth: -5.726 1.842 11.963, frac: -0.233 0.111 0.706, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 92: element: H, formal_charge: 0, radius: 0.230, label: H47, site: orth: -5.981 1.026 13.315, frac: -0.233 0.062 0.786, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 93: element: H, formal_charge: 0, radius: 0.230, label: H48, site: orth: -7.695 0.577 11.775, frac: -0.371 0.035 0.695, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 94: element: H, formal_charge: 0, radius: 0.230, label: H49, site: orth: -8.047 2.137 11.702, frac: -0.396 0.129 0.690, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 95: element: H, formal_charge: 0, radius: 0.230, label: H50, site: orth: -8.303 1.321 13.056, frac: -0.396 0.080 0.770, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 96: element: H, formal_charge: 0, radius: 0.230, label: H51, site: orth: -3.390 2.225 15.768, frac: -0.021 0.134 0.930, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 97: element: H, formal_charge: 0, radius: 0.230, label: H52, site: orth: -4.122 1.211 14.770, frac: -0.085 0.073 0.871, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 98: element: H, formal_charge: 0, radius: 0.230, label: H53, site: orth: -6.155 1.583 15.880, frac: -0.210 0.095 0.937, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 99: element: H, formal_charge: 0, radius: 0.230, label: H54, site: orth: -5.427 2.604 16.875, frac: -0.147 0.157 0.996, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 100: element: H, formal_charge: 0, radius: 0.230, label: H55, site: orth: -5.720 0.538 17.920, frac: -0.153 0.032 1.057, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 101: element: H, formal_charge: 0, radius: 0.230, label: H56, site: orth: -4.159 0.845 17.753, frac: -0.047 0.051 1.047, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 102: element: H, formal_charge: 0, radius: 0.230, label: H57, site: orth: -4.887 -0.178 16.758, frac: -0.111 -0.011 0.989, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 0: atom1: 0 (Mo1), atom2: 1 (N1), type: 1, polymeric: 0, cyclic: 0 1: atom1: 1 (N1), atom2: 2 (N2), type: 3, polymeric: 0, cyclic: 0 2: atom1: 3 (N3), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 3: atom1: 4 (N4), atom2: 3 (N3), type: 3, polymeric: 0, cyclic: 0 4: atom1: 5 (N5), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 5: atom1: 6 (N6), atom2: 5 (N5), type: 3, polymeric: 0, cyclic: 0 6: atom1: 7 (P1), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 7: atom1: 8 (C1), atom2: 7 (P1), type: 1, polymeric: 0, cyclic: 0 8: atom1: 9 (C2), atom2: 8 (C1), type: 5, polymeric: 0, cyclic: 1 9: atom1: 10 (C3), atom2: 9 (C2), type: 5, polymeric: 0, cyclic: 1 10: atom1: 11 (C4), atom2: 10 (C3), type: 5, polymeric: 0, cyclic: 1 11: atom1: 12 (C5), atom2: 11 (C4), type: 5, polymeric: 0, cyclic: 1 12: atom1: 13 (C6), atom2: 8 (C1), type: 5, polymeric: 0, cyclic: 1 13: atom1: 14 (C7), atom2: 7 (P1), type: 1, polymeric: 0, cyclic: 0 14: atom1: 15 (C8), atom2: 14 (C7), type: 1, polymeric: 0, cyclic: 0 15: atom1: 16 (C9), atom2: 15 (C8), type: 1, polymeric: 0, cyclic: 0 16: atom1: 17 (C10), atom2: 7 (P1), type: 1, polymeric: 0, cyclic: 0 17: atom1: 18 (C11), atom2: 17 (C10), type: 1, polymeric: 0, cyclic: 0 18: atom1: 19 (C12), atom2: 18 (C11), type: 1, polymeric: 0, cyclic: 0 19: atom1: 20 (P2), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 20: atom1: 21 (C13), atom2: 20 (P2), type: 1, polymeric: 0, cyclic: 0 21: atom1: 22 (C14), atom2: 21 (C13), type: 5, polymeric: 0, cyclic: 1 22: atom1: 23 (C15), atom2: 22 (C14), type: 5, polymeric: 0, cyclic: 1 23: atom1: 24 (C16), atom2: 23 (C15), type: 5, polymeric: 0, cyclic: 1 24: atom1: 25 (C17), atom2: 24 (C16), type: 5, polymeric: 0, cyclic: 1 25: atom1: 26 (C18), atom2: 21 (C13), type: 5, polymeric: 0, cyclic: 1 26: atom1: 27 (C19), atom2: 20 (P2), type: 1, polymeric: 0, cyclic: 0 27: atom1: 28 (C20), atom2: 27 (C19), type: 1, polymeric: 0, cyclic: 0 28: atom1: 29 (C21), atom2: 28 (C20), type: 1, polymeric: 0, cyclic: 0 29: atom1: 30 (C22), atom2: 20 (P2), type: 1, polymeric: 0, cyclic: 0 30: atom1: 31 (C23), atom2: 30 (C22), type: 1, polymeric: 0, cyclic: 0 31: atom1: 32 (C24), atom2: 31 (C23), type: 1, polymeric: 0, cyclic: 0 32: atom1: 33 (P3), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 33: atom1: 34 (C25), atom2: 33 (P3), type: 1, polymeric: 0, cyclic: 0 34: atom1: 35 (C26), atom2: 34 (C25), type: 5, polymeric: 0, cyclic: 1 35: atom1: 36 (C27), atom2: 35 (C26), type: 5, polymeric: 0, cyclic: 1 36: atom1: 37 (C28), atom2: 36 (C27), type: 5, polymeric: 0, cyclic: 1 37: atom1: 38 (C29), atom2: 37 (C28), type: 5, polymeric: 0, cyclic: 1 38: atom1: 39 (C30), atom2: 34 (C25), type: 5, polymeric: 0, cyclic: 1 39: atom1: 40 (C31), atom2: 33 (P3), type: 1, polymeric: 0, cyclic: 0 40: atom1: 41 (C32), atom2: 40 (C31), type: 1, polymeric: 0, cyclic: 0 41: atom1: 42 (C33), atom2: 41 (C32), type: 1, polymeric: 0, cyclic: 0 42: atom1: 43 (C34), atom2: 33 (P3), type: 1, polymeric: 0, cyclic: 0 43: atom1: 44 (C35), atom2: 43 (C34), type: 1, polymeric: 0, cyclic: 0 44: atom1: 45 (C36), atom2: 44 (C35), type: 1, polymeric: 0, cyclic: 0 45: atom1: 46 (H1), atom2: 9 (C2), type: 1, polymeric: 0, cyclic: 0 46: atom1: 47 (H2), atom2: 10 (C3), type: 1, polymeric: 0, cyclic: 0 47: atom1: 48 (H3), atom2: 11 (C4), type: 1, polymeric: 0, cyclic: 0 48: atom1: 49 (H4), atom2: 12 (C5), type: 1, polymeric: 0, cyclic: 0 49: atom1: 50 (H5), atom2: 13 (C6), type: 1, polymeric: 0, cyclic: 0 50: atom1: 51 (H6), atom2: 14 (C7), type: 1, polymeric: 0, cyclic: 0 51: atom1: 52 (H7), atom2: 14 (C7), type: 1, polymeric: 0, cyclic: 0 52: atom1: 53 (H8), atom2: 15 (C8), type: 1, polymeric: 0, cyclic: 0 53: atom1: 54 (H9), atom2: 15 (C8), type: 1, polymeric: 0, cyclic: 0 54: atom1: 55 (H10), atom2: 16 (C9), type: 1, polymeric: 0, cyclic: 0 55: atom1: 56 (H11), atom2: 16 (C9), type: 1, polymeric: 0, cyclic: 0 56: atom1: 57 (H12), atom2: 16 (C9), type: 1, polymeric: 0, cyclic: 0 57: atom1: 58 (H13), atom2: 17 (C10), type: 1, polymeric: 0, cyclic: 0 58: atom1: 59 (H14), atom2: 17 (C10), type: 1, polymeric: 0, cyclic: 0 59: atom1: 60 (H15), atom2: 18 (C11), type: 1, polymeric: 0, cyclic: 0 60: atom1: 61 (H16), atom2: 18 (C11), type: 1, polymeric: 0, cyclic: 0 61: atom1: 62 (H17), atom2: 19 (C12), type: 1, polymeric: 0, cyclic: 0 62: atom1: 63 (H18), atom2: 19 (C12), type: 1, polymeric: 0, cyclic: 0 63: atom1: 64 (H19), atom2: 19 (C12), type: 1, polymeric: 0, cyclic: 0 64: atom1: 65 (H20), atom2: 22 (C14), type: 1, polymeric: 0, cyclic: 0 65: atom1: 66 (H21), atom2: 23 (C15), type: 1, polymeric: 0, cyclic: 0 66: atom1: 67 (H22), atom2: 24 (C16), type: 1, polymeric: 0, cyclic: 0 67: atom1: 68 (H23), atom2: 25 (C17), type: 1, polymeric: 0, cyclic: 0 68: atom1: 69 (H24), atom2: 26 (C18), type: 1, polymeric: 0, cyclic: 0 69: atom1: 70 (H25), atom2: 27 (C19), type: 1, polymeric: 0, cyclic: 0 70: atom1: 71 (H26), atom2: 27 (C19), type: 1, polymeric: 0, cyclic: 0 71: atom1: 72 (H27), atom2: 28 (C20), type: 1, polymeric: 0, cyclic: 0 72: atom1: 73 (H28), atom2: 28 (C20), type: 1, polymeric: 0, cyclic: 0 73: atom1: 74 (H29), atom2: 29 (C21), type: 1, polymeric: 0, cyclic: 0 74: atom1: 75 (H30), atom2: 29 (C21), type: 1, polymeric: 0, cyclic: 0 75: atom1: 76 (H31), atom2: 29 (C21), type: 1, polymeric: 0, cyclic: 0 76: atom1: 77 (H32), atom2: 30 (C22), type: 1, polymeric: 0, cyclic: 0 77: atom1: 78 (H33), atom2: 30 (C22), type: 1, polymeric: 0, cyclic: 0 78: atom1: 79 (H34), atom2: 31 (C23), type: 1, polymeric: 0, cyclic: 0 79: atom1: 80 (H35), atom2: 31 (C23), type: 1, polymeric: 0, cyclic: 0 80: atom1: 81 (H36), atom2: 32 (C24), type: 1, polymeric: 0, cyclic: 0 81: atom1: 82 (H37), atom2: 32 (C24), type: 1, polymeric: 0, cyclic: 0 82: atom1: 83 (H38), atom2: 32 (C24), type: 1, polymeric: 0, cyclic: 0 83: atom1: 84 (H39), atom2: 35 (C26), type: 1, polymeric: 0, cyclic: 0 84: atom1: 85 (H40), atom2: 36 (C27), type: 1, polymeric: 0, cyclic: 0 85: atom1: 86 (H41), atom2: 37 (C28), type: 1, polymeric: 0, cyclic: 0 86: atom1: 87 (H42), atom2: 38 (C29), type: 1, polymeric: 0, cyclic: 0 87: atom1: 88 (H43), atom2: 39 (C30), type: 1, polymeric: 0, cyclic: 0 88: atom1: 89 (H44), atom2: 40 (C31), type: 1, polymeric: 0, cyclic: 0 89: atom1: 90 (H45), atom2: 40 (C31), type: 1, polymeric: 0, cyclic: 0 90: atom1: 91 (H46), atom2: 41 (C32), type: 1, polymeric: 0, cyclic: 0 91: atom1: 92 (H47), atom2: 41 (C32), type: 1, polymeric: 0, cyclic: 0 92: atom1: 93 (H48), atom2: 42 (C33), type: 1, polymeric: 0, cyclic: 0 93: atom1: 94 (H49), atom2: 42 (C33), type: 1, polymeric: 0, cyclic: 0 94: atom1: 95 (H50), atom2: 42 (C33), type: 1, polymeric: 0, cyclic: 0 95: atom1: 96 (H51), atom2: 43 (C34), type: 1, polymeric: 0, cyclic: 0 96: atom1: 97 (H52), atom2: 43 (C34), type: 1, polymeric: 0, cyclic: 0 97: atom1: 98 (H53), atom2: 44 (C35), type: 1, polymeric: 0, cyclic: 0 98: atom1: 99 (H54), atom2: 44 (C35), type: 1, polymeric: 0, cyclic: 0 99: atom1: 100 (H55), atom2: 45 (C36), type: 1, polymeric: 0, cyclic: 0 100: atom1: 101 (H56), atom2: 45 (C36), type: 1, polymeric: 0, cyclic: 0 101: atom1: 102 (H57), atom2: 45 (C36), type: 1, polymeric: 0, cyclic: 0 102: atom1: 12 (C5), atom2: 13 (C6), type: 5, polymeric: 0, cyclic: 1 103: atom1: 25 (C17), atom2: 26 (C18), type: 5, polymeric: 0, cyclic: 1 104: atom1: 38 (C29), atom2: 39 (C30), type: 5, polymeric: 0, cyclic: 1 crystal symmetry match: size: 103 asymmetric unit size: 103 atom: 0 base: 0 atom: 1 base: 1 atom: 2 base: 2 atom: 3 base: 3 atom: 4 base: 4 atom: 5 base: 5 atom: 6 base: 6 atom: 7 base: 7 atom: 8 base: 8 atom: 9 base: 9 atom: 10 base: 10 atom: 11 base: 11 atom: 12 base: 12 atom: 13 base: 13 atom: 14 base: 14 atom: 15 base: 15 atom: 16 base: 16 atom: 17 base: 17 atom: 18 base: 18 atom: 19 base: 19 atom: 20 base: 20 atom: 21 base: 21 atom: 22 base: 22 atom: 23 base: 23 atom: 24 base: 24 atom: 25 base: 25 atom: 26 base: 26 atom: 27 base: 27 atom: 28 base: 28 atom: 29 base: 29 atom: 30 base: 30 atom: 31 base: 31 atom: 32 base: 32 atom: 33 base: 33 atom: 34 base: 34 atom: 35 base: 35 atom: 36 base: 36 atom: 37 base: 37 atom: 38 base: 38 atom: 39 base: 39 atom: 40 base: 40 atom: 41 base: 41 atom: 42 base: 42 atom: 43 base: 43 atom: 44 base: 44 atom: 45 base: 45 atom: 46 base: 46 atom: 47 base: 47 atom: 48 base: 48 atom: 49 base: 49 atom: 50 base: 50 atom: 51 base: 51 atom: 52 base: 52 atom: 53 base: 53 atom: 54 base: 54 atom: 55 base: 55 atom: 56 base: 56 atom: 57 base: 57 atom: 58 base: 58 atom: 59 base: 59 atom: 60 base: 60 atom: 61 base: 61 atom: 62 base: 62 atom: 63 base: 63 atom: 64 base: 64 atom: 65 base: 65 atom: 66 base: 66 atom: 67 base: 67 atom: 68 base: 68 atom: 69 base: 69 atom: 70 base: 70 atom: 71 base: 71 atom: 72 base: 72 atom: 73 base: 73 atom: 74 base: 74 atom: 75 base: 75 atom: 76 base: 76 atom: 77 base: 77 atom: 78 base: 78 atom: 79 base: 79 atom: 80 base: 80 atom: 81 base: 81 atom: 82 base: 82 atom: 83 base: 83 atom: 84 base: 84 atom: 85 base: 85 atom: 86 base: 86 atom: 87 base: 87 atom: 88 base: 88 atom: 89 base: 89 atom: 90 base: 90 atom: 91 base: 91 atom: 92 base: 92 atom: 93 base: 93 atom: 94 base: 94 atom: 95 base: 95 atom: 96 base: 96 atom: 97 base: 97 atom: 98 base: 98 atom: 99 base: 99 atom: 100 base: 100 atom: 101 base: 101 atom: 102 base: 102 disorder assemblies: (Container) count: 0 crystal_structure_unit: 0 molecules: 0: atom selection: 0: 0 1: 1 2: 2 3: 3 4: 4 5: 5 6: 6 7: 7 8: 8 9: 9 10: 10 11: 11 12: 12 13: 13 14: 14 15: 15 16: 16 17: 17 18: 18 19: 19 20: 20 21: 21 22: 22 23: 23 24: 24 25: 25 26: 26 27: 27 28: 28 29: 29 30: 30 31: 31 32: 32 33: 33 34: 34 35: 35 36: 36 37: 37 38: 38 39: 39 40: 40 41: 41 42: 42 43: 43 44: 44 45: 45 46: 46 47: 47 48: 48 49: 49 50: 50 51: 51 52: 52 53: 53 54: 54 55: 55 56: 56 57: 57 58: 58 59: 59 60: 60 61: 61 62: 62 63: 63 64: 64 65: 65 66: 66 67: 67 68: 68 69: 69 70: 70 71: 71 72: 72 73: 73 74: 74 75: 75 76: 76 77: 77 78: 78 79: 79 80: 80 81: 81 82: 82 83: 83 84: 84 85: 85 86: 86 87: 87 88: 88 89: 89 90: 90 91: 91 92: 92 93: 93 94: 94 95: 95 96: 96 97: 97 98: 98 99: 99 100: 100 101: 101 102: 102 bond selection: 0: 0 1: 1 2: 2 3: 3 4: 4 5: 5 6: 6 7: 7 8: 8 9: 9 10: 10 11: 11 12: 12 13: 13 14: 14 15: 15 16: 16 17: 17 18: 18 19: 19 20: 20 21: 21 22: 22 23: 23 24: 24 25: 25 26: 26 27: 27 28: 28 29: 29 30: 30 31: 31 32: 32 33: 33 34: 34 35: 35 36: 36 37: 37 38: 38 39: 39 40: 40 41: 41 42: 42 43: 43 44: 44 45: 45 46: 46 47: 47 48: 48 49: 49 50: 50 51: 51 52: 52 53: 53 54: 54 55: 55 56: 56 57: 57 58: 58 59: 59 60: 60 61: 61 62: 62 63: 63 64: 64 65: 65 66: 66 67: 67 68: 68 69: 69 70: 70 71: 71 72: 72 73: 73 74: 74 75: 75 76: 76 77: 77 78: 78 79: 79 80: 80 81: 81 82: 82 83: 83 84: 84 85: 85 86: 86 87: 87 88: 88 89: 89 90: 90 91: 91 92: 92 93: 93 94: 94 95: 95 96: 96 97: 97 98: 98 99: 99 100: 100 101: 101 102: 102 103: 103 104: 104 atoms: 103, bonds: 105 0: element: Mo, formal_charge: 0, radius: 1.540, label: Mo1, site: orth: -2.615 3.751 12.490, frac: -0.012 0.226 0.737, sof: 1.000, uncertainty: 0: Precision: 5 Uncertainty: 5 1: Precision: 5 Uncertainty: 5 2: Precision: 5 Uncertainty: 4 , atomic displacement parameters: 1: element: N, formal_charge: 0, radius: 0.680, label: N1, site: orth: -2.446 5.718 13.039, frac: 0.007 0.345 0.769, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 5 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 4 , atomic displacement parameters: 2: element: N, formal_charge: 0, radius: 0.680, label: N2, site: orth: -2.348 6.749 13.388, frac: 0.019 0.407 0.790, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 3: element: N, formal_charge: 0, radius: 0.680, label: N3, site: orth: -1.461 3.269 14.029, frac: 0.088 0.197 0.828, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 5 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 4: element: N, formal_charge: 0, radius: 0.680, label: N4, site: orth: -0.803 3.027 14.909, frac: 0.145 0.182 0.880, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 5: element: N, formal_charge: 0, radius: 0.680, label: N5, site: orth: -2.706 1.782 12.075, frac: -0.024 0.107 0.712, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 5 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 4 , atomic displacement parameters: 6: element: N, formal_charge: 0, radius: 0.680, label: N6, site: orth: -2.714 0.694 11.892, frac: -0.027 0.042 0.702, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 7: element: P, formal_charge: 0, radius: 1.050, label: P1, site: orth: -0.508 3.881 11.183, frac: 0.116 0.234 0.660, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 2 1: Precision: 4 Uncertainty: 1 2: Precision: 4 Uncertainty: 1 , atomic displacement parameters: 8: element: C, formal_charge: 0, radius: 0.680, label: C1, site: orth: -0.531 3.453 9.392, frac: 0.090 0.208 0.554, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 9: element: C, formal_charge: 0, radius: 0.680, label: C2, site: orth: -0.409 4.374 8.386, frac: 0.085 0.264 0.495, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 10: element: C, formal_charge: 0, radius: 0.680, label: C3, site: orth: -0.539 3.979 7.037, frac: 0.058 0.240 0.415, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 11: element: C, formal_charge: 0, radius: 0.680, label: C4, site: orth: -0.772 2.673 6.746, frac: 0.038 0.161 0.398, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 7 , atomic displacement parameters: 12: element: C, formal_charge: 0, radius: 0.680, label: C5, site: orth: -0.849 1.756 7.697, frac: 0.045 0.106 0.454, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 13: element: C, formal_charge: 0, radius: 0.680, label: C6, site: orth: -0.758 2.111 9.039, frac: 0.069 0.127 0.533, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 14: element: C, formal_charge: 0, radius: 0.680, label: C7, site: orth: 0.756 2.706 11.819, frac: 0.211 0.163 0.697, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 15: element: C, formal_charge: 0, radius: 0.680, label: C8, site: orth: 2.132 2.665 11.132, frac: 0.297 0.161 0.657, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 16: element: C, formal_charge: 0, radius: 0.680, label: C9, site: orth: 3.106 1.809 11.861, frac: 0.373 0.109 0.700, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 9 1: Precision: 4 Uncertainty: 10 2: Precision: 4 Uncertainty: 9 , atomic displacement parameters: 17: element: C, formal_charge: 0, radius: 0.680, label: C10, site: orth: 0.436 5.448 11.159, frac: 0.180 0.328 0.658, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 18: element: C, formal_charge: 0, radius: 0.680, label: C11, site: orth: 1.037 5.854 12.507, frac: 0.240 0.353 0.738, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 19: element: C, formal_charge: 0, radius: 0.680, label: C12, site: orth: 1.866 7.087 12.444, frac: 0.296 0.427 0.734, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 9 1: Precision: 4 Uncertainty: 8 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 20: element: P, formal_charge: 0, radius: 1.050, label: P2, site: orth: -3.971 4.588 10.548, frac: -0.131 0.277 0.622, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 2 1: Precision: 4 Uncertainty: 1 2: Precision: 4 Uncertainty: 1 , atomic displacement parameters: 21: element: C, formal_charge: 0, radius: 0.680, label: C13, site: orth: -5.695 5.131 10.846, frac: -0.246 0.309 0.640, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 22: element: C, formal_charge: 0, radius: 0.680, label: C14, site: orth: -6.794 4.611 10.188, frac: -0.331 0.278 0.601, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 23: element: C, formal_charge: 0, radius: 0.680, label: C15, site: orth: -8.084 5.078 10.507, frac: -0.415 0.306 0.620, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 24: element: C, formal_charge: 0, radius: 0.680, label: C16, site: orth: -8.269 6.062 11.451, frac: -0.415 0.365 0.676, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 25: element: C, formal_charge: 0, radius: 0.680, label: C17, site: orth: -7.188 6.575 12.122, frac: -0.332 0.396 0.715, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 26: element: C, formal_charge: 0, radius: 0.680, label: C18, site: orth: -5.912 6.087 11.815, frac: -0.248 0.367 0.697, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 27: element: C, formal_charge: 0, radius: 0.680, label: C19, site: orth: -3.278 6.181 9.873, frac: -0.093 0.373 0.583, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 28: element: C, formal_charge: 0, radius: 0.680, label: C20, site: orth: -4.060 6.847 8.737, frac: -0.162 0.413 0.516, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 9 1: Precision: 4 Uncertainty: 8 2: Precision: 4 Uncertainty: 8 , atomic displacement parameters: 29: element: C, formal_charge: 0, radius: 0.680, label: C21, site: orth: -3.497 8.113 8.307, frac: -0.129 0.489 0.490, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 10 1: Precision: 4 Uncertainty: 11 2: Precision: 4 Uncertainty: 10 , atomic displacement parameters: 30: element: C, formal_charge: 0, radius: 0.680, label: C22, site: orth: -4.119 3.632 8.978, frac: -0.163 0.219 0.530, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 31: element: C, formal_charge: 0, radius: 0.680, label: C23, site: orth: -4.529 2.175 9.068, frac: -0.190 0.131 0.535, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 32: element: C, formal_charge: 0, radius: 0.680, label: C24, site: orth: -4.699 1.561 7.695, frac: -0.220 0.094 0.454, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 33: element: P, formal_charge: 0, radius: 1.050, label: P3, site: orth: -4.510 3.430 14.085, frac: -0.121 0.207 0.831, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 2 1: Precision: 4 Uncertainty: 1 2: Precision: 4 Uncertainty: 1 , atomic displacement parameters: 34: element: C, formal_charge: 0, radius: 0.680, label: C25, site: orth: -4.730 4.852 15.231, frac: -0.121 0.292 0.899, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 35: element: C, formal_charge: 0, radius: 0.680, label: C26, site: orth: -5.862 5.627 15.263, frac: -0.198 0.339 0.901, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 36: element: C, formal_charge: 0, radius: 0.680, label: C27, site: orth: -5.934 6.759 16.071, frac: -0.192 0.407 0.948, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 37: element: C, formal_charge: 0, radius: 0.680, label: C28, site: orth: -4.857 7.089 16.856, frac: -0.108 0.427 0.995, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 38: element: C, formal_charge: 0, radius: 0.680, label: C29, site: orth: -3.725 6.317 16.820, frac: -0.030 0.381 0.992, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 39: element: C, formal_charge: 0, radius: 0.680, label: C30, site: orth: -3.670 5.224 16.015, frac: -0.037 0.315 0.945, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 40: element: C, formal_charge: 0, radius: 0.680, label: C31, site: orth: -6.215 3.032 13.536, frac: -0.246 0.183 0.799, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 41: element: C, formal_charge: 0, radius: 0.680, label: C32, site: orth: -6.302 1.759 12.751, frac: -0.262 0.106 0.752, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 42: element: C, formal_charge: 0, radius: 0.680, label: C33, site: orth: -7.714 1.417 12.278, frac: -0.366 0.085 0.724, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 7 , atomic displacement parameters: 43: element: C, formal_charge: 0, radius: 0.680, label: C34, site: orth: -4.224 2.036 15.290, frac: -0.085 0.123 0.902, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 6 1: Precision: 4 Uncertainty: 5 2: Precision: 4 Uncertainty: 5 , atomic displacement parameters: 44: element: C, formal_charge: 0, radius: 0.680, label: C35, site: orth: -5.316 1.789 16.342, frac: -0.146 0.108 0.964, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 7 1: Precision: 4 Uncertainty: 6 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 45: element: C, formal_charge: 0, radius: 0.680, label: C36, site: orth: -4.992 0.649 17.275, frac: -0.111 0.039 1.019, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 8 1: Precision: 4 Uncertainty: 7 2: Precision: 4 Uncertainty: 6 , atomic displacement parameters: 46: element: H, formal_charge: 0, radius: 0.230, label: H1, site: orth: -0.230 5.312 8.605, frac: 0.100 0.320 0.508, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 47: element: H, formal_charge: 0, radius: 0.230, label: H2, site: orth: -0.461 4.641 6.319, frac: 0.053 0.280 0.373, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 48: element: H, formal_charge: 0, radius: 0.230, label: H3, site: orth: -0.884 2.404 5.810, frac: 0.017 0.145 0.343, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 49: element: H, formal_charge: 0, radius: 0.230, label: H4, site: orth: -0.973 0.815 7.451, frac: 0.033 0.049 0.440, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 50: element: H, formal_charge: 0, radius: 0.230, label: H5, site: orth: -0.851 1.429 9.737, frac: 0.072 0.086 0.575, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 51: element: H, formal_charge: 0, radius: 0.230, label: H6, site: orth: 0.373 1.807 11.754, frac: 0.184 0.109 0.694, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 52: element: H, formal_charge: 0, radius: 0.230, label: H7, site: orth: 0.909 2.929 12.761, frac: 0.234 0.177 0.753, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 53: element: H, formal_charge: 0, radius: 0.230, label: H8, site: orth: 2.487 3.576 11.086, frac: 0.320 0.216 0.654, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 54: element: H, formal_charge: 0, radius: 0.230, label: H9, site: orth: 2.019 2.312 10.225, frac: 0.277 0.139 0.603, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 55: element: H, formal_charge: 0, radius: 0.230, label: H10, site: orth: 3.963 1.814 11.387, frac: 0.426 0.109 0.672, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 56: element: H, formal_charge: 0, radius: 0.230, label: H11, site: orth: 2.764 0.891 11.907, frac: 0.350 0.054 0.703, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 57: element: H, formal_charge: 0, radius: 0.230, label: H12, site: orth: 3.232 2.156 12.768, frac: 0.394 0.130 0.753, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 58: element: H, formal_charge: 0, radius: 0.230, label: H13, site: orth: -0.167 6.163 10.868, frac: 0.135 0.371 0.641, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 59: element: H, formal_charge: 0, radius: 0.230, label: H14, site: orth: 1.168 5.355 10.515, frac: 0.222 0.323 0.620, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 60: element: H, formal_charge: 0, radius: 0.230, label: H15, site: orth: 1.601 5.119 12.827, frac: 0.283 0.309 0.757, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 61: element: H, formal_charge: 0, radius: 0.230, label: H16, site: orth: 0.305 6.005 13.139, frac: 0.198 0.362 0.775, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 62: element: H, formal_charge: 0, radius: 0.230, label: H17, site: orth: 2.219 7.290 13.336, frac: 0.332 0.439 0.787, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 63: element: H, formal_charge: 0, radius: 0.230, label: H18, site: orth: 1.315 7.836 12.134, frac: 0.254 0.472 0.716, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 64: element: H, formal_charge: 0, radius: 0.230, label: H19, site: orth: 2.611 6.950 11.822, frac: 0.339 0.419 0.698, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 65: element: H, formal_charge: 0, radius: 0.230, label: H20, site: orth: -6.676 3.921 9.502, frac: -0.332 0.236 0.561, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 66: element: H, formal_charge: 0, radius: 0.230, label: H21, site: orth: -8.864 4.696 10.051, frac: -0.475 0.283 0.593, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 67: element: H, formal_charge: 0, radius: 0.230, label: H22, site: orth: -9.169 6.397 11.642, frac: -0.474 0.386 0.687, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 68: element: H, formal_charge: 0, radius: 0.230, label: H23, site: orth: -7.307 7.268 12.805, frac: -0.331 0.438 0.756, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 69: element: H, formal_charge: 0, radius: 0.230, label: H24, site: orth: -5.142 6.440 12.310, frac: -0.188 0.388 0.726, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 70: element: H, formal_charge: 0, radius: 0.230, label: H25, site: orth: -2.375 5.994 9.541, frac: -0.035 0.361 0.563, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 71: element: H, formal_charge: 0, radius: 0.230, label: H26, site: orth: -3.230 6.820 10.614, frac: -0.080 0.411 0.626, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 72: element: H, formal_charge: 0, radius: 0.230, label: H27, site: orth: -4.978 7.006 9.044, frac: -0.221 0.422 0.534, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 73: element: H, formal_charge: 0, radius: 0.230, label: H28, site: orth: -4.073 6.238 7.970, frac: -0.173 0.376 0.470, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 74: element: H, formal_charge: 0, radius: 0.230, label: H29, site: orth: -4.042 8.483 7.581, frac: -0.176 0.511 0.447, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 75: element: H, formal_charge: 0, radius: 0.230, label: H30, site: orth: -2.583 7.972 7.986, frac: -0.070 0.480 0.471, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 76: element: H, formal_charge: 0, radius: 0.230, label: H31, site: orth: -3.487 8.738 9.059, frac: -0.118 0.527 0.534, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 77: element: H, formal_charge: 0, radius: 0.230, label: H32, site: orth: -3.245 3.662 8.534, frac: -0.109 0.221 0.504, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 78: element: H, formal_charge: 0, radius: 0.230, label: H33, site: orth: -4.785 4.089 8.420, frac: -0.216 0.246 0.497, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 79: element: H, formal_charge: 0, radius: 0.230, label: H34, site: orth: -5.378 2.112 9.553, frac: -0.242 0.127 0.564, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 80: element: H, formal_charge: 0, radius: 0.230, label: H35, site: orth: -3.838 1.679 9.554, frac: -0.136 0.101 0.564, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 81: element: H, formal_charge: 0, radius: 0.230, label: H36, site: orth: -4.963 0.622 7.788, frac: -0.237 0.037 0.460, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 82: element: H, formal_charge: 0, radius: 0.230, label: H37, site: orth: -3.853 1.616 7.207, frac: -0.168 0.097 0.425, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 83: element: H, formal_charge: 0, radius: 0.230, label: H38, site: orth: -5.392 2.049 7.203, frac: -0.274 0.124 0.425, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 84: element: H, formal_charge: 0, radius: 0.230, label: H39, site: orth: -6.631 5.380 14.709, frac: -0.259 0.324 0.868, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 85: element: H, formal_charge: 0, radius: 0.230, label: H40, site: orth: -6.744 7.311 16.080, frac: -0.248 0.441 0.949, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 86: element: H, formal_charge: 0, radius: 0.230, label: H41, site: orth: -4.897 7.876 17.441, frac: -0.102 0.475 1.029, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 87: element: H, formal_charge: 0, radius: 0.230, label: H42, site: orth: -2.953 6.555 17.375, frac: 0.031 0.395 1.025, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 88: element: H, formal_charge: 0, radius: 0.230, label: H43, site: orth: -2.851 4.686 15.998, frac: 0.019 0.282 0.944, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 89: element: H, formal_charge: 0, radius: 0.230, label: H44, site: orth: -6.539 3.767 12.975, frac: -0.276 0.227 0.766, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 90: element: H, formal_charge: 0, radius: 0.230, label: H45, site: orth: -6.785 2.949 14.327, frac: -0.274 0.178 0.845, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 91: element: H, formal_charge: 0, radius: 0.230, label: H46, site: orth: -5.726 1.842 11.963, frac: -0.233 0.111 0.706, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 92: element: H, formal_charge: 0, radius: 0.230, label: H47, site: orth: -5.981 1.026 13.315, frac: -0.233 0.062 0.786, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 93: element: H, formal_charge: 0, radius: 0.230, label: H48, site: orth: -7.695 0.577 11.775, frac: -0.371 0.035 0.695, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 94: element: H, formal_charge: 0, radius: 0.230, label: H49, site: orth: -8.047 2.137 11.702, frac: -0.396 0.129 0.690, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 95: element: H, formal_charge: 0, radius: 0.230, label: H50, site: orth: -8.303 1.321 13.056, frac: -0.396 0.080 0.770, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 96: element: H, formal_charge: 0, radius: 0.230, label: H51, site: orth: -3.390 2.225 15.768, frac: -0.021 0.134 0.930, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 97: element: H, formal_charge: 0, radius: 0.230, label: H52, site: orth: -4.122 1.211 14.770, frac: -0.085 0.073 0.871, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 98: element: H, formal_charge: 0, radius: 0.230, label: H53, site: orth: -6.155 1.583 15.880, frac: -0.210 0.095 0.937, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 99: element: H, formal_charge: 0, radius: 0.230, label: H54, site: orth: -5.427 2.604 16.875, frac: -0.147 0.157 0.996, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 100: element: H, formal_charge: 0, radius: 0.230, label: H55, site: orth: -5.720 0.538 17.920, frac: -0.153 0.032 1.057, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 101: element: H, formal_charge: 0, radius: 0.230, label: H56, site: orth: -4.159 0.845 17.753, frac: -0.047 0.051 1.047, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 102: element: H, formal_charge: 0, radius: 0.230, label: H57, site: orth: -4.887 -0.178 16.758, frac: -0.111 -0.011 0.989, sof: 1.000, uncertainty: 0: Precision: 4 Uncertainty: 0 1: Precision: 4 Uncertainty: 0 2: Precision: 4 Uncertainty: 0 , atomic displacement parameters: 0: atom1: 0 (Mo1), atom2: 1 (N1), type: 1, polymeric: 0, cyclic: 0 1: atom1: 1 (N1), atom2: 2 (N2), type: 3, polymeric: 0, cyclic: 0 2: atom1: 3 (N3), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 3: atom1: 4 (N4), atom2: 3 (N3), type: 3, polymeric: 0, cyclic: 0 4: atom1: 5 (N5), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 5: atom1: 6 (N6), atom2: 5 (N5), type: 3, polymeric: 0, cyclic: 0 6: atom1: 7 (P1), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 7: atom1: 8 (C1), atom2: 7 (P1), type: 1, polymeric: 0, cyclic: 0 8: atom1: 9 (C2), atom2: 8 (C1), type: 5, polymeric: 0, cyclic: 1 9: atom1: 10 (C3), atom2: 9 (C2), type: 5, polymeric: 0, cyclic: 1 10: atom1: 11 (C4), atom2: 10 (C3), type: 5, polymeric: 0, cyclic: 1 11: atom1: 12 (C5), atom2: 11 (C4), type: 5, polymeric: 0, cyclic: 1 12: atom1: 13 (C6), atom2: 8 (C1), type: 5, polymeric: 0, cyclic: 1 13: atom1: 14 (C7), atom2: 7 (P1), type: 1, polymeric: 0, cyclic: 0 14: atom1: 15 (C8), atom2: 14 (C7), type: 1, polymeric: 0, cyclic: 0 15: atom1: 16 (C9), atom2: 15 (C8), type: 1, polymeric: 0, cyclic: 0 16: atom1: 17 (C10), atom2: 7 (P1), type: 1, polymeric: 0, cyclic: 0 17: atom1: 18 (C11), atom2: 17 (C10), type: 1, polymeric: 0, cyclic: 0 18: atom1: 19 (C12), atom2: 18 (C11), type: 1, polymeric: 0, cyclic: 0 19: atom1: 20 (P2), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 20: atom1: 21 (C13), atom2: 20 (P2), type: 1, polymeric: 0, cyclic: 0 21: atom1: 22 (C14), atom2: 21 (C13), type: 5, polymeric: 0, cyclic: 1 22: atom1: 23 (C15), atom2: 22 (C14), type: 5, polymeric: 0, cyclic: 1 23: atom1: 24 (C16), atom2: 23 (C15), type: 5, polymeric: 0, cyclic: 1 24: atom1: 25 (C17), atom2: 24 (C16), type: 5, polymeric: 0, cyclic: 1 25: atom1: 26 (C18), atom2: 21 (C13), type: 5, polymeric: 0, cyclic: 1 26: atom1: 27 (C19), atom2: 20 (P2), type: 1, polymeric: 0, cyclic: 0 27: atom1: 28 (C20), atom2: 27 (C19), type: 1, polymeric: 0, cyclic: 0 28: atom1: 29 (C21), atom2: 28 (C20), type: 1, polymeric: 0, cyclic: 0 29: atom1: 30 (C22), atom2: 20 (P2), type: 1, polymeric: 0, cyclic: 0 30: atom1: 31 (C23), atom2: 30 (C22), type: 1, polymeric: 0, cyclic: 0 31: atom1: 32 (C24), atom2: 31 (C23), type: 1, polymeric: 0, cyclic: 0 32: atom1: 33 (P3), atom2: 0 (Mo1), type: 1, polymeric: 0, cyclic: 0 33: atom1: 34 (C25), atom2: 33 (P3), type: 1, polymeric: 0, cyclic: 0 34: atom1: 35 (C26), atom2: 34 (C25), type: 5, polymeric: 0, cyclic: 1 35: atom1: 36 (C27), atom2: 35 (C26), type: 5, polymeric: 0, cyclic: 1 36: atom1: 37 (C28), atom2: 36 (C27), type: 5, polymeric: 0, cyclic: 1 37: atom1: 38 (C29), atom2: 37 (C28), type: 5, polymeric: 0, cyclic: 1 38: atom1: 39 (C30), atom2: 34 (C25), type: 5, polymeric: 0, cyclic: 1 39: atom1: 40 (C31), atom2: 33 (P3), type: 1, polymeric: 0, cyclic: 0 40: atom1: 41 (C32), atom2: 40 (C31), type: 1, polymeric: 0, cyclic: 0 41: atom1: 42 (C33), atom2: 41 (C32), type: 1, polymeric: 0, cyclic: 0 42: atom1: 43 (C34), atom2: 33 (P3), type: 1, polymeric: 0, cyclic: 0 43: atom1: 44 (C35), atom2: 43 (C34), type: 1, polymeric: 0, cyclic: 0 44: atom1: 45 (C36), atom2: 44 (C35), type: 1, polymeric: 0, cyclic: 0 45: atom1: 46 (H1), atom2: 9 (C2), type: 1, polymeric: 0, cyclic: 0 46: atom1: 47 (H2), atom2: 10 (C3), type: 1, polymeric: 0, cyclic: 0 47: atom1: 48 (H3), atom2: 11 (C4), type: 1, polymeric: 0, cyclic: 0 48: atom1: 49 (H4), atom2: 12 (C5), type: 1, polymeric: 0, cyclic: 0 49: atom1: 50 (H5), atom2: 13 (C6), type: 1, polymeric: 0, cyclic: 0 50: atom1: 51 (H6), atom2: 14 (C7), type: 1, polymeric: 0, cyclic: 0 51: atom1: 52 (H7), atom2: 14 (C7), type: 1, polymeric: 0, cyclic: 0 52: atom1: 53 (H8), atom2: 15 (C8), type: 1, polymeric: 0, cyclic: 0 53: atom1: 54 (H9), atom2: 15 (C8), type: 1, polymeric: 0, cyclic: 0 54: atom1: 55 (H10), atom2: 16 (C9), type: 1, polymeric: 0, cyclic: 0 55: atom1: 56 (H11), atom2: 16 (C9), type: 1, polymeric: 0, cyclic: 0 56: atom1: 57 (H12), atom2: 16 (C9), type: 1, polymeric: 0, cyclic: 0 57: atom1: 58 (H13), atom2: 17 (C10), type: 1, polymeric: 0, cyclic: 0 58: atom1: 59 (H14), atom2: 17 (C10), type: 1, polymeric: 0, cyclic: 0 59: atom1: 60 (H15), atom2: 18 (C11), type: 1, polymeric: 0, cyclic: 0 60: atom1: 61 (H16), atom2: 18 (C11), type: 1, polymeric: 0, cyclic: 0 61: atom1: 62 (H17), atom2: 19 (C12), type: 1, polymeric: 0, cyclic: 0 62: atom1: 63 (H18), atom2: 19 (C12), type: 1, polymeric: 0, cyclic: 0 63: atom1: 64 (H19), atom2: 19 (C12), type: 1, polymeric: 0, cyclic: 0 64: atom1: 65 (H20), atom2: 22 (C14), type: 1, polymeric: 0, cyclic: 0 65: atom1: 66 (H21), atom2: 23 (C15), type: 1, polymeric: 0, cyclic: 0 66: atom1: 67 (H22), atom2: 24 (C16), type: 1, polymeric: 0, cyclic: 0 67: atom1: 68 (H23), atom2: 25 (C17), type: 1, polymeric: 0, cyclic: 0 68: atom1: 69 (H24), atom2: 26 (C18), type: 1, polymeric: 0, cyclic: 0 69: atom1: 70 (H25), atom2: 27 (C19), type: 1, polymeric: 0, cyclic: 0 70: atom1: 71 (H26), atom2: 27 (C19), type: 1, polymeric: 0, cyclic: 0 71: atom1: 72 (H27), atom2: 28 (C20), type: 1, polymeric: 0, cyclic: 0 72: atom1: 73 (H28), atom2: 28 (C20), type: 1, polymeric: 0, cyclic: 0 73: atom1: 74 (H29), atom2: 29 (C21), type: 1, polymeric: 0, cyclic: 0 74: atom1: 75 (H30), atom2: 29 (C21), type: 1, polymeric: 0, cyclic: 0 75: atom1: 76 (H31), atom2: 29 (C21), type: 1, polymeric: 0, cyclic: 0 76: atom1: 77 (H32), atom2: 30 (C22), type: 1, polymeric: 0, cyclic: 0 77: atom1: 78 (H33), atom2: 30 (C22), type: 1, polymeric: 0, cyclic: 0 78: atom1: 79 (H34), atom2: 31 (C23), type: 1, polymeric: 0, cyclic: 0 79: atom1: 80 (H35), atom2: 31 (C23), type: 1, polymeric: 0, cyclic: 0 80: atom1: 81 (H36), atom2: 32 (C24), type: 1, polymeric: 0, cyclic: 0 81: atom1: 82 (H37), atom2: 32 (C24), type: 1, polymeric: 0, cyclic: 0 82: atom1: 83 (H38), atom2: 32 (C24), type: 1, polymeric: 0, cyclic: 0 83: atom1: 84 (H39), atom2: 35 (C26), type: 1, polymeric: 0, cyclic: 0 84: atom1: 85 (H40), atom2: 36 (C27), type: 1, polymeric: 0, cyclic: 0 85: atom1: 86 (H41), atom2: 37 (C28), type: 1, polymeric: 0, cyclic: 0 86: atom1: 87 (H42), atom2: 38 (C29), type: 1, polymeric: 0, cyclic: 0 87: atom1: 88 (H43), atom2: 39 (C30), type: 1, polymeric: 0, cyclic: 0 88: atom1: 89 (H44), atom2: 40 (C31), type: 1, polymeric: 0, cyclic: 0 89: atom1: 90 (H45), atom2: 40 (C31), type: 1, polymeric: 0, cyclic: 0 90: atom1: 91 (H46), atom2: 41 (C32), type: 1, polymeric: 0, cyclic: 0 91: atom1: 92 (H47), atom2: 41 (C32), type: 1, polymeric: 0, cyclic: 0 92: atom1: 93 (H48), atom2: 42 (C33), type: 1, polymeric: 0, cyclic: 0 93: atom1: 94 (H49), atom2: 42 (C33), type: 1, polymeric: 0, cyclic: 0 94: atom1: 95 (H50), atom2: 42 (C33), type: 1, polymeric: 0, cyclic: 0 95: atom1: 96 (H51), atom2: 43 (C34), type: 1, polymeric: 0, cyclic: 0 96: atom1: 97 (H52), atom2: 43 (C34), type: 1, polymeric: 0, cyclic: 0 97: atom1: 98 (H53), atom2: 44 (C35), type: 1, polymeric: 0, cyclic: 0 98: atom1: 99 (H54), atom2: 44 (C35), type: 1, polymeric: 0, cyclic: 0 99: atom1: 100 (H55), atom2: 45 (C36), type: 1, polymeric: 0, cyclic: 0 100: atom1: 101 (H56), atom2: 45 (C36), type: 1, polymeric: 0, cyclic: 0 101: atom1: 102 (H57), atom2: 45 (C36), type: 1, polymeric: 0, cyclic: 0 102: atom1: 12 (C5), atom2: 13 (C6), type: 5, polymeric: 0, cyclic: 1 103: atom1: 25 (C17), atom2: 26 (C18), type: 5, polymeric: 0, cyclic: 1 104: atom1: 38 (C29), atom2: 39 (C30), type: 5, polymeric: 0, cyclic: 1 symmetry_inclusion_condition (Handle) serial_number: 1 value (IfCentroidIncluded) transformed_solid (Handle) serial_number: 0 disorder_selector (CrystalStructureView::DisorderSelector) assembly_nsteps (Container) count: 0 assembly_steps (Container) count: 0