data_5000362 'minor manual editing of SDT2CIF v. 1.1 BETA output' _chemical_formula_sum 'C45 H100 Mo2 O9' _chemical_formula_moiety 'C45 H100 Mo2 O9' _chemical_formula_weight 977.164 _cell_length_a 14.797(7) _cell_length_b 20.757(10) _cell_length_c 17.778(8) _cell_angle_alpha 90 _cell_angle_beta 90.29(2) _cell_angle_gamma 90 _cell_volume 5460(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 136 _cell_measurement_theta_min 8.93 _cell_measurement_theta_max 15.19 _cell_measurement_temperature 128 _exptl_crystal_colour black _exptl_crystal_description irregular _exptl_crystal_size_max .25 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .10 _exptl_crystal_density_diffrn 1.189 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2104 _exptl_absorpt_coefficient_mu 0.5028 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa _exptl_absorpt_correction_T_min 0.887 _exptl_absorpt_correction_T_max 0.975 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z x,1/2-y,1/2+z -x,-y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 128 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 14156 _diffrn_reflns_av_R_equivalents 0.118 _diffrn_reflns_theta_min 3.01712 _diffrn_reflns_theta_max 25.1074 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 4 _diffrn_standards_decay_% 17 _diffrn_standards_interval_count 300 _reflns_number_total 9695 _reflns_number_gt 3910 _reflns_threshold_expression F>3.0\s(F) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source MO Mo -1.825 0.688 'International Tables Vol. IV (1974) Table 2.2B' O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 9695 _refine_ls_number_parameters 465 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_coef -0.00000002(5) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.07F)^2^ _refine_ls_R_factor_gt 0.0921 _refine_ls_wR_factor_ref 0.0761 _refine_ls_goodness_of_fit_ref 1.2505 _refine_ls_shift/su_max 0.0724 _refine_diff_density_max 0.97 _refine_diff_density_min -1.57 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_disorder_group _atom_site_disorder_assembly MO1 MO 0.66063(7) 0.08139(6) 0.75345(6) 0.0251(4) Uani 1 0 . MO2 MO 0.79920(9) 0.00331(7) 0.74976(6) 0.0392(5) Uani 1 0 . O3 O 0.6554(5) -0.0161(4) 0.7436(4) 0.030(3) Uani 1 0 . C4 C 0.6069(10) -0.0554(7) 0.6887(7) 0.040(5) Uani 1 0 . C5 C 0.5311(9) -0.0963(7) 0.7252(8) 0.041(5) Uani 1 0 . C6 C 0.5669(10) -0.1356(8) 0.7888(10) 0.060(7) Uani 1 0 . C7 C 0.4969(13) -0.1379(8) 0.6630(10) 0.074(8) Uani 1 0 . C8 C 0.4551(10) -0.0508(8) 0.7494(10) 0.059(6) Uani 1 0 . O9 O 0.7531(5) 0.0647(4) 0.6658(4) 0.029(3) Uani 1 0 . C10 C 0.7317(8) 0.0492(7) 0.5880(7) 0.036(5) Uani 1 0 . C11 C 0.7920(9) 0.0800(7) 0.5302(6) 0.037(5) Uani 1 0 . C12 C 0.8881(10) 0.0602(8) 0.5423(8) 0.061(7) Uani 1 0 . C13 C 0.7590(11) 0.0547(8) 0.4545(7) 0.060(6) Uani 1 0 . C14 C 0.7868(12) 0.1535(9) 0.5309(8) 0.070(7) Uani 1 0 . O15 O 0.7549(5) 0.0580(4) 0.8370(4) 0.024(3) Uani 1 0 . C16 C 0.7543(9) 0.0453(7) 0.9178(7) 0.039(5) Uani 1 0 . C17 C 0.8054(9) 0.0948(8) 0.9658(8) 0.048(6) Uani 1 0 . C18 C 0.8970(18) 0.1179(14) 0.9346(15) 0.057(7) Uiso 0.5901 0 . C19 C 0.7804(16) 0.0672(12) 1.0522(13) 0.031(6) Uiso 0.5901 0 . C20 C 0.7399(15) 0.1619(11) 0.9581(11) 0.032(5) Uiso 0.5901 0 . O21 O 0.5712(6) 0.0913(5) 0.6757(5) 0.045(4) Uani 1 0 . C22 C 0.506(3) 0.139(2) 0.672(3) 0.046(12) Uiso 0.393 0 . C23 C 0.4516(10) 0.1365(7) 0.5988(8) 0.047(4) Uiso 1 0 . C24 C 0.4493(11) 0.0753(9) 0.5499(9) 0.066(5) Uiso 1 0 . C25 C 0.357(2) 0.173(2) 0.613(2) 0.082(11) Uiso 0.5278 0 . C26 C 0.513(2) 0.1856(15) 0.5561(16) 0.055(8) Uiso 0.5278 0 . O27 O 0.5675(6) 0.0893(5) 0.8255(5) 0.049(4) Uani 1 0 . C28 C 0.5409(13) 0.0748(11) 0.8925(11) 0.036(5) Uiso 0.6398 0 . C29 C 0.4522(10) 0.1165(8) 0.9159(8) 0.048(4) Uiso 1 0 . C30 C 0.4394(16) 0.0937(12) 1.0006(13) 0.058(7) Uiso 0.6463 0 . C31 C 0.3693(14) 0.0790(12) 0.8725(12) 0.049(6) Uiso 0.6463 0 . C32 C 0.4616(16) 0.1825(12) 0.9037(13) 0.052(6) Uiso 0.6463 0 . O33 O 0.7023(7) 0.1642(4) 0.7540(5) 0.042(3) Uani 1 0 . C34 C 0.7837(10) 0.1986(7) 0.7436(7) 0.042(5) Uani 1 0 . C35 C 0.7708(9) 0.2695(7) 0.7400(7) 0.038(5) Uani 1 0 . C36 C 0.6980(9) 0.2873(7) 0.6812(8) 0.044(5) Uani 1 0 . C37 C 0.7432(13) 0.2954(8) 0.8163(9) 0.075(8) Uani 1 0 . C38 C 0.8602(12) 0.3019(9) 0.7164(11) 0.081(8) Uani 1 0 . O39 O 0.8121(6) -0.0614(4) 0.6739(4) 0.040(3) Uani 1 0 . C40 C 0.8870(9) -0.1028(7) 0.6626(6) 0.036(5) Uani 1 0 . C41 C 0.8673(9) -0.1577(7) 0.6092(7) 0.038(5) Uani 1 0 . C42 C 0.9551(10) -0.1961(6) 0.5999(8) 0.046(5) Uani 1 0 . C43 C 0.7946(9) -0.2021(8) 0.6401(9) 0.055(6) Uani 1 0 . C44 C 0.8376(12) -0.1305(8) 0.5326(8) 0.069(7) Uani 1 0 . O45 O 0.9230(10) 0.0501(9) 0.7395(8) 0.024(4) Uiso 0.6 0 . C46 C 1.0038(15) 0.0245(11) 0.7763(12) 0.032(6) Uiso 0.5584 0 . C47 C 1.0729(11) 0.0700(9) 0.7487(9) 0.062(5) Uiso 1 0 . C48 C 1.0806(17) 0.1453(13) 0.7407(15) 0.048(7) Uiso 0.5921 0 . C49 C 1.167(2) 0.0425(14) 0.7925(16) 0.066(8) Uiso 0.5921 0 . C50 C 1.0906(19) 0.0355(15) 0.6732(16) 0.053(8) Uiso 0.5805 0 . O51 O 0.8539(8) -0.0537(6) 0.8219(7) 0.023(3) Uiso 0.6325 0 . C52 C 0.7978(14) -0.1106(13) 0.8436(12) 0.041(6) Uiso 0.7403 0 . C53 C 0.8574(9) -0.1534(7) 0.8971(8) 0.041(4) Uiso 1 0 . C54 C 0.8668(17) -0.1103(13) 0.9769(14) 0.041(7) Uiso 0.5863 0 . C55 C 0.7865(17) -0.2098(13) 0.9131(14) 0.051(7) Uiso 0.5863 0 . C56 C 0.9409(16) -0.1725(13) 0.8727(13) 0.039(6) Uiso 0.5863 0 . C57 C 0.908(2) 0.0538(19) 0.957(2) 0.054(11) Uiso 0.4099 0 . C58 C 0.814(2) 0.0795(16) 1.0410(15) 0.017(7) Uiso 0.4099 0 . C59 C 0.816(4) 0.156(3) 0.960(3) 0.095(17) Uiso 0.4099 0 . C60 C 0.539(3) 0.146(2) 0.643(3) 0.039(13) Uiso 0.3123 0 . C61 C 0.479(2) 0.1153(19) 0.6814(19) 0.005(8) Uiso 0.2947 0 . C62 C 0.357(3) 0.126(2) 0.640(2) 0.070(11) Uiso 0.472196 0 . C63 C 0.440(2) 0.1948(18) 0.5544(19) 0.062(10) Uiso 0.4722 0 . C64 C 0.500(2) 0.1237(17) 0.8311(19) 0.029(8) Uiso 0.3602 0 . C65 C 0.417(3) 0.062(2) 0.934(3) 0.068(14) Uiso 0.3537 0 . C66 C 0.515(3) 0.156(2) 0.972(3) 0.065(14) Uiso 0.3537 0 . C67 C 0.377(3) 0.180(2) 0.903(2) 0.055(12) Uiso 0.3537 0 . O68 O 0.9082(13) 0.0198(10) 0.7493(10) 0.013(5) Uiso 0.4 0 . C69 C 0.951(3) 0.083(2) 0.749(2) 0.068(12) Uiso 0.4416 0 . C70 C 1.071(2) 0.1376(17) 0.785(2) 0.041(9) Uiso 0.4079 0 . C71 C 1.090(3) 0.039(2) 0.813(3) 0.074(13) Uiso 0.4079 0 . C72 C 1.088(2) 0.068(2) 0.658(2) 0.046(10) Uiso 0.4195 0 . O73 O 0.7880(15) -0.0681(12) 0.8342(12) 0.026(6) Uiso 0.3675 0 . C74 C 0.787(3) -0.140(3) 0.832(3) 0.024(13) Uiso 0.2597 0 . C75 C 0.842(2) -0.1393(18) 0.971(2) 0.039(9) Uiso 0.4137 0 . C76 C 0.882(3) -0.229(2) 0.877(2) 0.068(12) Uiso 0.4137 0 . C77 C 0.960(2) -0.1244(16) 0.8720(16) 0.029(7) Uiso 0.4137 0 . H1 H 0.5807 -0.0282 0.6514 0.0515 Uiso 1 0 . H2 H 0.6488 -0.0839 0.6649 0.0515 Uiso 1 0 . H3 H 0.5187 -0.1616 0.8079 0.0706 Uiso 1 0 . H4 H 0.614 -0.1624 0.7719 0.0706 Uiso 1 0 . H5 H 0.5879 -0.1079 0.8275 0.0706 Uiso 1 0 . H6 H 0.4483 -0.1629 0.6807 0.0838 Uiso 1 0 . H7 H 0.4776 -0.1117 0.6222 0.0838 Uiso 1 0 . H8 H 0.5445 -0.1655 0.6464 0.0838 Uiso 1 0 . H9 H 0.4763 -0.0234 0.7881 0.0688 Uiso 1 0 . H10 H 0.4354 -0.0261 0.7077 0.0688 Uiso 1 0 . H11 H 0.4061 -0.0762 0.7676 0.0688 Uiso 1 0 . H12 H 0.7357 0.0037 0.5825 0.0442 Uiso 1 0 . H13 H 0.6716 0.0627 0.5782 0.0442 Uiso 1 0 . H14 H 0.892 0.0143 0.5411 0.0673 Uiso 1 0 . H15 H 0.9244 0.0776 0.5034 0.0673 Uiso 1 0 . H16 H 0.9087 0.0754 0.5896 0.0673 Uiso 1 0 . H17 H 0.6979 0.0685 0.4472 0.0693 Uiso 1 0 . H18 H 0.7953 0.0722 0.4157 0.0693 Uiso 1 0 . H19 H 0.7618 0.0094 0.4538 0.0693 Uiso 1 0 . H20 H 0.8089 0.1688 0.5783 0.0792 Uiso 1 0 . H21 H 0.8234 0.1701 0.4919 0.0792 Uiso 1 0 . H22 H 0.7264 0.1663 0.5242 0.0792 Uiso 1 0 . H23 H 0.693 0.0446 0.9339 0.0478 Uiso 1 0 . H24 H 0.7805 0.004 0.9261 0.0478 Uiso 1 0 . H25 H 0.8248 0.1896 0.7836 0.0523 Uiso 1 0 . H26 H 0.8109 0.1852 0.6972 0.0523 Uiso 1 0 . H27 H 0.6911 0.333 0.6795 0.0565 Uiso 1 0 . H28 H 0.7145 0.2717 0.6336 0.0565 Uiso 1 0 . H29 H 0.6419 0.2686 0.6961 0.0565 Uiso 1 0 . H30 H 0.79 0.286 0.8518 0.08 Uiso 1 0 . H31 H 0.7365 0.3411 0.813 0.08 Uiso 1 0 . H32 H 0.689 0.2764 0.8309 0.08 Uiso 1 0 . H33 H 0.9061 0.2905 0.7517 0.0883 Uiso 1 0 . H34 H 0.8769 0.286 0.6679 0.0883 Uiso 1 0 . H35 H 0.853 0.3467 0.7147 0.0883 Uiso 1 0 . H36 H 0.9353 -0.0779 0.6426 0.0459 Uiso 1 0 . H37 H 0.9048 -0.1198 0.7101 0.0459 Uiso 1 0 . H38 H 0.9742 -0.2129 0.6469 0.0587 Uiso 1 0 . H39 H 0.9455 -0.2304 0.5653 0.0587 Uiso 1 0 . H40 H 1.0008 -0.1682 0.5806 0.0587 Uiso 1 0 . H41 H 0.7402 -0.1786 0.645 0.0668 Uiso 1 0 . H42 H 0.786 -0.2367 0.6057 0.0668 Uiso 1 0 . H43 H 0.8133 -0.2183 0.6873 0.0668 Uiso 1 0 . H44 H 0.8833 -0.1038 0.5141 0.075 Uiso 1 0 . H45 H 0.8271 -0.1657 0.4994 0.075 Uiso 1 0 . H46 H 0.7831 -0.1071 0.5392 0.075 Uiso 1 0 .