Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'F. A. Cotton' _publ_contact_author_address ; Laboratory for Molecular Structure and Bonding Dept. of Chemistry Texas A&M University, PO Box 30012 College Station, TX 77842-3012, USA ; _publ_contact_author_email cotton@tamu.edu _publ_contact_author_fax '(979) 845 9351' _publ_contact_author_phone '(979) 845 4432' #AUTHOR LIST loop_ _publ_author_name _publ_author_address 'F. Albert Cotton' ; Laboratory for Molecular Structure and Bonding Dept. of Chemistry, PO Box 30012 College Station, TX 77842-3012, USA ; 'Carlos A. Murillo' ; Laboratory for Molecular Structure and Bonding Dept. of Chemistry, PO Box 30012 College Station, TX 77842-3012, USA ; 'Rongmin Yu' ; Laboratory for Molecular Structure and Bonding Dept. of Chemistry, PO Box 30012 College Station, TX 77842-3012, USA ; #======================================================== #Compound 1,2(C H2 Cl2), 9(C2 H6 O), 2(H2 O) #======================================================== data_compound-1 _database_code_depnum_ccdc_archive 'CCDC 603498' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C152 H120 F16 Mo8 N16 O32, 2(C H2 Cl2), 9(C2 H6 O), 2(H2 O)' _chemical_formula_sum 'C172 H182 Cl4 F16 Mo8 N16 O43' _chemical_formula_weight 4374.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M p-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.792(6) _cell_length_b 19.661(10) _cell_length_c 20.805(10) _cell_angle_alpha 85.705(9) _cell_angle_beta 89.699(8) _cell_angle_gamma 78.322(9) _cell_volume 5110(4) _cell_formula_units_Z 1 _cell_measurement_temperature 188(2) _cell_measurement_reflns_used 6895 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 24.99 _exptl_crystal_description needle _exptl_crystal_colour dark-red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2218 _exptl_absorpt_coefficient_mu 0.613 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8374 _exptl_absorpt_correction_T_max 0.8924 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 188(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000' _diffrn_measurement_method '\W scans' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 28138 _diffrn_reflns_av_R_equivalents 0.0427 _diffrn_reflns_av_sigmaI/netI 0.0781 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 25.04 _reflns_number_total 17168 _reflns_number_gt 12232 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Siemens, 1996)' _computing_publication_material CIFTAB _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+86.5870P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17168 _refine_ls_number_parameters 1091 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.1363 _refine_ls_R_factor_gt 0.0989 _refine_ls_wR_factor_ref 0.2761 _refine_ls_wR_factor_gt 0.2473 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.094 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo -0.01529(7) 0.71651(4) 0.64922(4) 0.0287(2) Uani 1 1 d . . . Mo2 Mo -0.17699(7) 0.74109(4) 0.67745(4) 0.0282(2) Uani 1 1 d . . . Mo3 Mo 0.21614(8) 0.80402(5) 1.15751(4) 0.0322(2) Uani 1 1 d . . . Mo4 Mo 0.05194(7) 0.83965(5) 1.17494(4) 0.0303(2) Uani 1 1 d . . . F1 F 0.1491(6) 0.6749(4) 0.8514(4) 0.063(2) Uani 1 1 d . . . F2 F 0.2053(6) 0.6982(4) 0.9669(4) 0.064(2) Uani 1 1 d . . . F3 F -0.0830(5) 0.8932(3) 0.9666(3) 0.0418(15) Uani 1 1 d . . . F4 F -0.1419(5) 0.8668(3) 0.8526(3) 0.0440(16) Uani 1 1 d . . . F5 F -0.2136(8) 0.5610(4) 0.8225(5) 0.086(3) Uani 1 1 d . . . F6 F -0.2252(8) 0.4337(4) 0.8634(4) 0.084(3) Uani 1 1 d . . . F7 F 0.0408(6) 0.3472(3) 0.7144(4) 0.060(2) Uani 1 1 d . . . F8 F 0.0471(6) 0.4737(3) 0.6701(4) 0.057(2) Uani 1 1 d . . . O1 O 0.2163(10) 0.5503(7) 0.3773(6) 0.089(4) Uani 1 1 d . . . O2 O -0.6643(7) 0.7056(6) 0.5433(5) 0.072(3) Uani 1 1 d . . . O3 O 0.3296(7) 0.9134(5) 0.4990(4) 0.058(2) Uani 1 1 d . . . O4 O -0.5884(8) 1.0285(5) 0.6844(5) 0.063(3) Uani 1 1 d . . . O5 O 0.6781(8) 0.7226(6) 1.3524(5) 0.070(3) Uani 1 1 d . . . O6 O -0.2338(8) 0.9348(5) 1.4541(4) 0.058(2) Uani 1 1 d . . . O7 O 0.6372(8) 0.9722(7) 1.0709(5) 0.080(3) Uani 1 1 d . . . O9 O 0.0386(5) 0.7381(4) 0.7416(3) 0.0301(15) Uani 1 1 d . . . O10 O -0.1327(5) 0.7623(3) 0.7716(3) 0.0284(15) Uani 1 1 d . . . O11 O 0.1861(6) 0.7937(4) 1.0574(3) 0.0300(16) Uani 1 1 d . . . O12 O 0.0132(5) 0.8310(4) 1.0758(3) 0.0303(16) Uani 1 1 d . . . O13 O -0.0036(6) 0.6109(3) 0.6887(3) 0.0327(16) Uani 1 1 d . . . O14 O -0.1751(6) 0.6383(3) 0.7169(4) 0.0331(17) Uani 1 1 d . . . O15 O -0.2002(6) 0.3023(4) 0.8238(4) 0.0363(17) Uani 1 1 d . . . O16 O -0.0275(6) 0.2640(4) 0.8059(3) 0.0345(17) Uani 1 1 d . . . N1 N -0.0579(7) 0.6861(5) 0.5593(4) 0.033(2) Uani 1 1 d . . . N2 N -0.2350(7) 0.7134(5) 0.5888(4) 0.0314(19) Uani 1 1 d . . . N3 N -0.0201(7) 0.8219(4) 0.6160(4) 0.033(2) Uani 1 1 d . . . N4 N -0.1944(7) 0.8481(4) 0.6484(4) 0.0288(19) Uani 1 1 d . . . N5 N 0.2577(7) 0.8051(5) 1.2556(4) 0.035(2) Uani 1 1 d . . . N6 N 0.0813(7) 0.8446(4) 1.2743(4) 0.0311(19) Uani 1 1 d . . . N7 N 0.2404(8) 0.9073(4) 1.1381(4) 0.035(2) Uani 1 1 d . . . N8 N 0.0626(7) 0.9455(4) 1.1545(4) 0.033(2) Uani 1 1 d . . . C1 C 0.0141(9) 0.6506(6) 0.5143(5) 0.037(3) Uani 1 1 d . . . C2 C 0.0709(13) 0.5830(8) 0.5262(7) 0.073(5) Uani 1 1 d . . . H2A H 0.0627 0.5595 0.5669 0.088 Uiso 1 1 calc R . . C3 C 0.1386(15) 0.5478(9) 0.4827(9) 0.087(5) Uani 1 1 d . . . H3A H 0.1760 0.5015 0.4939 0.104 Uiso 1 1 calc R . . C4 C 0.1516(11) 0.5791(8) 0.4244(7) 0.061(4) Uani 1 1 d . . . C5 C 0.0996(12) 0.6466(8) 0.4091(7) 0.061(4) Uani 1 1 d . . . H5A H 0.1106 0.6690 0.3683 0.073 Uiso 1 1 calc R . . C6 C 0.0296(12) 0.6829(7) 0.4538(6) 0.055(3) Uani 1 1 d . . . H6A H -0.0069 0.7293 0.4427 0.066 Uiso 1 1 calc R . . C7 C 0.2584(18) 0.4767(12) 0.3882(9) 0.111(8) Uani 1 1 d . . . H7A H 0.3041 0.4606 0.3521 0.167 Uiso 1 1 calc R . . H7B H 0.1993 0.4517 0.3915 0.167 Uiso 1 1 calc R . . H7C H 0.3004 0.4675 0.4283 0.167 Uiso 1 1 calc R . . C8 C -0.1613(9) 0.6882(6) 0.5478(5) 0.037(3) Uani 1 1 d . . . H8A H -0.1819 0.6711 0.5093 0.044 Uiso 1 1 calc R . . C9 C -0.3434(9) 0.7143(6) 0.5751(5) 0.037(3) Uani 1 1 d . . . C10 C -0.4127(10) 0.7011(7) 0.6246(6) 0.053(3) Uani 1 1 d . . . H10A H -0.3869 0.6936 0.6678 0.064 Uiso 1 1 calc R . . C11 C -0.5175(10) 0.6987(8) 0.6121(7) 0.059(4) Uani 1 1 d . . . H11A H -0.5620 0.6888 0.6468 0.070 Uiso 1 1 calc R . . C12 C -0.5584(10) 0.7102(8) 0.5514(7) 0.058(4) Uani 1 1 d . . . C13 C -0.4924(10) 0.7262(7) 0.5013(6) 0.051(3) Uani 1 1 d . . . H13A H -0.5201 0.7361 0.4585 0.061 Uiso 1 1 calc R . . C14 C -0.3878(10) 0.7276(7) 0.5137(6) 0.049(3) Uani 1 1 d . . . H14A H -0.3440 0.7380 0.4788 0.059 Uiso 1 1 calc R . . C15 C -0.7095(14) 0.7214(12) 0.4802(9) 0.099(7) Uani 1 1 d . . . H15A H -0.7840 0.7159 0.4810 0.149 Uiso 1 1 calc R . . H15B H -0.6691 0.6895 0.4506 0.149 Uiso 1 1 calc R . . H15C H -0.7066 0.7695 0.4655 0.149 Uiso 1 1 calc R . . C16 C 0.0693(9) 0.8465(5) 0.5869(5) 0.035(2) Uani 1 1 d . . . C17 C 0.0624(10) 0.8778(7) 0.5249(6) 0.048(3) Uani 1 1 d . . . H17A H -0.0026 0.8844 0.5012 0.058 Uiso 1 1 calc R . . C18 C 0.1513(11) 0.8996(7) 0.4970(6) 0.048(3) Uani 1 1 d . . . H18A H 0.1462 0.9207 0.4542 0.058 Uiso 1 1 calc R . . C19 C 0.2462(10) 0.8909(6) 0.5312(6) 0.044(3) Uani 1 1 d . . . C20 C 0.2529(10) 0.8605(6) 0.5929(6) 0.042(3) Uani 1 1 d . . . H20A H 0.3171 0.8549 0.6173 0.050 Uiso 1 1 calc R . . C21 C 0.1644(10) 0.8380(6) 0.6196(6) 0.040(3) Uani 1 1 d . . . H21A H 0.1702 0.8159 0.6620 0.048 Uiso 1 1 calc R . . C22 C 0.4193(10) 0.9182(8) 0.5362(7) 0.060(4) Uani 1 1 d . . . H22A H 0.4725 0.9345 0.5082 0.090 Uiso 1 1 calc R . . H22B H 0.4504 0.8723 0.5571 0.090 Uiso 1 1 calc R . . H22C H 0.3973 0.9512 0.5692 0.090 Uiso 1 1 calc R . . C23 C -0.1083(9) 0.8680(5) 0.6224(5) 0.033(2) Uani 1 1 d . . . H23A H -0.1112 0.9156 0.6086 0.040 Uiso 1 1 calc R . . C24 C -0.2906(9) 0.8968(6) 0.6580(5) 0.035(2) Uani 1 1 d . . . C25 C -0.3211(10) 0.9633(6) 0.6262(6) 0.047(3) Uani 1 1 d . . . H25A H -0.2740 0.9797 0.5961 0.056 Uiso 1 1 calc R . . C26 C -0.4196(11) 1.0059(6) 0.6381(7) 0.055(3) Uani 1 1 d . . . H26A H -0.4368 1.0515 0.6172 0.066 Uiso 1 1 calc R . . C27 C -0.4933(10) 0.9833(6) 0.6797(6) 0.041(3) Uani 1 1 d . . . C28 C -0.4644(10) 0.9192(6) 0.7102(7) 0.052(3) Uani 1 1 d . . . H28A H -0.5127 0.9025 0.7392 0.062 Uiso 1 1 calc R . . C29 C -0.3666(11) 0.8774(7) 0.7002(7) 0.058(4) Uani 1 1 d . . . H29A H -0.3497 0.8330 0.7232 0.070 Uiso 1 1 calc R . . C30 C -0.6715(12) 1.0032(8) 0.7207(8) 0.070(4) Uani 1 1 d . . . H30A H -0.7355 1.0403 0.7206 0.105 Uiso 1 1 calc R . . H30B H -0.6469 0.9893 0.7652 0.105 Uiso 1 1 calc R . . H30C H -0.6882 0.9630 0.7008 0.105 Uiso 1 1 calc R . . C31 C 0.3642(9) 0.7813(6) 1.2814(5) 0.042(3) Uani 1 1 d . . . C32 C 0.4112(12) 0.7139(8) 1.2893(9) 0.075(5) Uani 1 1 d . . . H32A H 0.3727 0.6801 1.2776 0.090 Uiso 1 1 calc R . . C33 C 0.5140(12) 0.6913(8) 1.3140(9) 0.075(5) Uani 1 1 d . . . H33A H 0.5426 0.6428 1.3212 0.090 Uiso 1 1 calc R . . C34 C 0.5735(11) 0.7375(8) 1.3280(6) 0.054(3) Uani 1 1 d . . . C35 C 0.5296(13) 0.8069(8) 1.3202(9) 0.074(5) Uani 1 1 d . . . H35A H 0.5693 0.8404 1.3312 0.088 Uiso 1 1 calc R . . C36 C 0.4251(13) 0.8281(8) 1.2959(8) 0.069(4) Uani 1 1 d . . . H36A H 0.3956 0.8764 1.2891 0.083 Uiso 1 1 calc R . . C37 C 0.7311(13) 0.6527(10) 1.3590(9) 0.085(5) Uani 1 1 d . . . H37A H 0.8031 0.6496 1.3763 0.127 Uiso 1 1 calc R . . H37B H 0.7359 0.6334 1.3167 0.127 Uiso 1 1 calc R . . H37C H 0.6914 0.6262 1.3885 0.127 Uiso 1 1 calc R . . C38 C 0.1790(9) 0.8258(6) 1.2950(5) 0.037(3) Uani 1 1 d . . . H38A H 0.1941 0.8270 1.3395 0.045 Uiso 1 1 calc R . . C39 C -0.0016(9) 0.8675(6) 1.3189(5) 0.036(3) Uani 1 1 d . . . C40 C -0.0083(10) 0.9299(6) 1.3474(5) 0.041(3) Uani 1 1 d . . . H40A H 0.0423 0.9580 1.3364 0.050 Uiso 1 1 calc R . . C41 C -0.0872(10) 0.9519(6) 1.3913(6) 0.044(3) Uani 1 1 d . . . H41A H -0.0918 0.9952 1.4097 0.053 Uiso 1 1 calc R . . C42 C -0.1597(10) 0.9098(6) 1.4081(5) 0.043(3) Uani 1 1 d . . . C43 C -0.1565(10) 0.8481(7) 1.3795(6) 0.047(3) Uani 1 1 d . . . H43A H -0.2064 0.8195 1.3909 0.056 Uiso 1 1 calc R . . C44 C -0.0797(9) 0.8290(6) 1.3342(5) 0.035(2) Uani 1 1 d . . . H44A H -0.0799 0.7882 1.3125 0.042 Uiso 1 1 calc R . . C45 C -0.3051(12) 0.8904(9) 1.4759(7) 0.072(5) Uani 1 1 d . . . H45A H -0.3536 0.9133 1.5079 0.108 Uiso 1 1 calc R . . H45B H -0.2637 0.8463 1.4955 0.108 Uiso 1 1 calc R . . H45C H -0.3465 0.8812 1.4392 0.108 Uiso 1 1 calc R . . C46 C 0.3430(9) 0.9231(5) 1.1203(5) 0.035(2) Uani 1 1 d . . . C47 C 0.4055(10) 0.8875(7) 1.0744(6) 0.049(3) Uani 1 1 d . . . H47A H 0.3807 0.8518 1.0544 0.059 Uiso 1 1 calc R . . C48 C 0.5036(11) 0.9024(7) 1.0567(7) 0.058(4) Uani 1 1 d . . . H48A H 0.5447 0.8772 1.0248 0.070 Uiso 1 1 calc R . . C49 C 0.5413(11) 0.9537(8) 1.0854(7) 0.056(4) Uani 1 1 d . . . C50 C 0.4796(11) 0.9904(7) 1.1313(7) 0.058(4) Uani 1 1 d . . . H50A H 0.5036 1.0271 1.1502 0.070 Uiso 1 1 calc R . . C51 C 0.3840(10) 0.9739(7) 1.1496(6) 0.050(3) Uani 1 1 d . . . H51A H 0.3447 0.9976 1.1830 0.060 Uiso 1 1 calc R . . C52 C 0.6936(12) 0.9455(9) 1.0206(8) 0.074(5) Uani 1 1 d . . . H52A H 0.7594 0.9637 1.0166 0.112 Uiso 1 1 calc R . . H52B H 0.6509 0.9588 0.9809 0.112 Uiso 1 1 calc R . . H52C H 0.7115 0.8946 1.0275 0.112 Uiso 1 1 calc R . . C53 C 0.1590(9) 0.9586(5) 1.1398(5) 0.035(3) Uani 1 1 d . A . H53A H 0.1678 1.0052 1.1307 0.042 Uiso 1 1 calc R . . C61 C -0.0333(9) 0.7558(5) 0.7831(5) 0.032(2) Uani 1 1 d . . . C62 C 0.0005(8) 0.7692(5) 0.8477(5) 0.031(2) Uani 1 1 d . . . C63 C 0.0906(10) 0.7293(6) 0.8799(6) 0.041(3) Uani 1 1 d . . . C64 C 0.1197(9) 0.7416(6) 0.9388(6) 0.041(3) Uani 1 1 d . . . C65 C 0.0625(9) 0.7964(5) 0.9725(5) 0.035(2) Uani 1 1 d . . . C66 C -0.0253(8) 0.8381(5) 0.9398(5) 0.031(2) Uani 1 1 d . . . C67 C -0.0568(8) 0.8239(6) 0.8796(5) 0.033(2) Uani 1 1 d . . . C68 C 0.0897(8) 0.8085(5) 1.0396(5) 0.032(2) Uani 1 1 d . . . C69 C -0.0877(9) 0.5960(5) 0.7143(5) 0.035(2) Uani 1 1 d . . . C70 C -0.0840(9) 0.5222(5) 0.7421(5) 0.037(3) Uani 1 1 d . . . C71 C -0.1522(10) 0.5082(6) 0.7931(6) 0.049(3) Uani 1 1 d . . . C72 C -0.1569(11) 0.4420(6) 0.8138(6) 0.051(3) Uani 1 1 d . . . C73 C -0.0958(9) 0.3851(6) 0.7890(6) 0.038(3) Uani 1 1 d . . . C74 C -0.0242(9) 0.3986(6) 0.7421(5) 0.038(3) Uani 1 1 d . . . C75 C -0.0211(9) 0.4667(6) 0.7190(5) 0.038(3) Uani 1 1 d . . . C76 C -0.1078(9) 0.3116(5) 0.8084(5) 0.034(2) Uani 1 1 d . . . C54 C -0.0294(16) 1.0009(11) 1.1493(10) 0.031(3) Uiso 0.591(18) 1 d P A 1 C55 C -0.0520(19) 1.0436(12) 1.1997(12) 0.048(4) Uiso 0.591(18) 1 d P A 1 H55A H -0.0069 1.0362 1.2368 0.057 Uiso 0.591(18) 1 calc PR A 1 C56 C -0.145(2) 1.0994(12) 1.1953(12) 0.051(4) Uiso 0.591(18) 1 d P A 1 H56A H -0.1618 1.1289 1.2296 0.061 Uiso 0.591(18) 1 calc PR A 1 C57 C -0.2089(19) 1.1093(12) 1.1398(12) 0.049(4) Uiso 0.591(18) 1 d P A 1 C58 C -0.1819(18) 1.0709(12) 1.0904(13) 0.051(5) Uiso 0.591(18) 1 d P A 1 H58A H -0.2236 1.0801 1.0519 0.061 Uiso 0.591(18) 1 calc PR A 1 C59 C -0.0930(19) 1.0175(12) 1.0948(12) 0.050(5) Uiso 0.591(18) 1 d P A 1 H59A H -0.0749 0.9909 1.0586 0.060 Uiso 0.591(18) 1 calc PR A 1 O8 O -0.296(2) 1.1640(13) 1.1413(13) 0.086(5) Uiso 0.591(18) 1 d P A 1 C60 C -0.355(3) 1.178(2) 1.0931(19) 0.113(10) Uiso 0.591(18) 1 d P A 1 H60A H -0.4137 1.2168 1.1008 0.170 Uiso 0.591(18) 1 calc PR A 1 H60B H -0.3844 1.1369 1.0847 0.170 Uiso 0.591(18) 1 calc PR A 1 H60C H -0.3142 1.1904 1.0558 0.170 Uiso 0.591(18) 1 calc PR A 1 C54B C -0.0218(15) 1.0039(11) 1.1610(12) 0.031(3) Uiso 0.409(18) 1 d PG A 2 C55B C -0.0261(18) 1.0508(12) 1.2082(10) 0.048(4) Uiso 0.409(18) 1 d PG A 2 H55B H 0.0311 1.0459 1.2382 0.057 Uiso 0.409(18) 1 calc PR A 2 C56B C -0.114(2) 1.1050(11) 1.2114(11) 0.051(4) Uiso 0.409(18) 1 d PG A 2 H56B H -0.1170 1.1371 1.2436 0.061 Uiso 0.409(18) 1 calc PR A 2 C57B C -0.1978(16) 1.1123(10) 1.1674(14) 0.049(4) Uiso 0.409(18) 1 d PG A 2 C58B C -0.1935(15) 1.0654(12) 1.1203(13) 0.051(5) Uiso 0.409(18) 1 d PG A 2 H58B H -0.2507 1.0703 1.0902 0.061 Uiso 0.409(18) 1 calc PR A 2 C59B C -0.1055(18) 1.0111(11) 1.1171(12) 0.050(5) Uiso 0.409(18) 1 d PG A 2 H59B H -0.1025 0.9790 1.0849 0.060 Uiso 0.409(18) 1 calc PR A 2 O8B O -0.283(3) 1.1702(18) 1.1684(17) 0.086(5) Uiso 0.409(18) 1 d PD A 2 C60B C -0.312(4) 1.218(3) 1.218(2) 0.113(10) Uiso 0.409(18) 1 d PD A 2 H60D H -0.3749 1.2533 1.2038 0.170 Uiso 0.409(18) 1 calc PR A 2 H60E H -0.2521 1.2411 1.2252 0.170 Uiso 0.409(18) 1 calc PR A 2 H60F H -0.3275 1.1926 1.2577 0.170 Uiso 0.409(18) 1 calc PR A 2 O1S O 0.1830(8) 0.6720(5) 0.6376(4) 0.058(2) Uiso 1 1 d . . . H1SD H 0.1186 0.6685 0.6377 0.088 Uiso 1 1 calc R . . C1S C 0.292(2) 0.5470(16) 0.6643(16) 0.169(12) Uiso 1 1 d . . . H1SA H 0.3292 0.5176 0.7007 0.254 Uiso 1 1 calc R . . H1SB H 0.3426 0.5514 0.6295 0.254 Uiso 1 1 calc R . . H1SC H 0.2348 0.5257 0.6487 0.254 Uiso 1 1 calc R . . C2S C 0.241(2) 0.6244(13) 0.6878(12) 0.122(8) Uiso 1 1 d . . . H2SA H 0.1914 0.6192 0.7239 0.146 Uiso 1 1 calc R . . H2SB H 0.2988 0.6449 0.7043 0.146 Uiso 1 1 calc R . . O2S O 0.405(3) 0.738(2) 1.132(2) 0.095(5) Uiso 0.315(16) 1 d PD B 1 H2SC H 0.3796 0.7105 1.1572 0.142 Uiso 0.315(16) 1 calc PR B 1 C3S C 0.498(5) 0.699(3) 1.014(3) 0.100(8) Uiso 0.315(16) 1 d PD B 1 H3SA H 0.5036 0.6525 0.9991 0.150 Uiso 0.315(16) 1 calc PR B 1 H3SB H 0.5658 0.7145 1.0063 0.150 Uiso 0.315(16) 1 calc PR B 1 H3SC H 0.4409 0.7318 0.9892 0.150 Uiso 0.315(16) 1 calc PR B 1 C4S C 0.472(7) 0.699(4) 1.086(3) 0.143(14) Uiso 0.315(16) 1 d PD B 1 H4SA H 0.4545 0.6520 1.0942 0.172 Uiso 0.315(16) 1 calc PR B 1 H4SB H 0.5437 0.6940 1.1054 0.172 Uiso 0.315(16) 1 calc PR B 1 O2SB O 0.4657(17) 0.6899(11) 1.1181(9) 0.095(5) Uiso 0.685(16) 1 d PD B 2 H2SD H 0.4213 0.7249 1.1287 0.142 Uiso 0.685(16) 1 calc PR B 2 C3SB C 0.453(2) 0.5924(14) 1.0287(14) 0.100(8) Uiso 0.685(16) 1 d PD B 2 H3SE H 0.3946 0.5888 1.0000 0.150 Uiso 0.685(16) 1 calc PR B 2 H3SF H 0.4707 0.5504 1.0582 0.150 Uiso 0.685(16) 1 calc PR B 2 H3SG H 0.5163 0.5972 1.0029 0.150 Uiso 0.685(16) 1 calc PR B 2 C4SB C 0.420(3) 0.6574(18) 1.0682(17) 0.143(14) Uiso 0.685(16) 1 d PD B 2 H4SC H 0.4003 0.6959 1.0342 0.172 Uiso 0.685(16) 1 calc PR B 2 H4SD H 0.3510 0.6507 1.0871 0.172 Uiso 0.685(16) 1 calc PR B 2 O6S O 0.5219(10) 0.5481(7) 0.4535(6) 0.093(4) Uiso 1 1 d . . . O3S O 0.8274(11) 0.8672(7) 0.1738(7) 0.102(4) Uiso 1 1 d D . . H3SD H 0.8248 0.8976 0.2004 0.153 Uiso 1 1 calc R . . C6S C 0.752(2) 0.8246(16) 0.1912(16) 0.176(13) Uiso 1 1 d D . . H6SA H 0.6843 0.8590 0.1946 0.211 Uiso 1 1 calc R . . H6SB H 0.7726 0.8072 0.2362 0.211 Uiso 1 1 calc R . . C5S C 0.716(4) 0.762(2) 0.164(3) 0.32(3) Uiso 1 1 d D . . H5SA H 0.6598 0.7485 0.1912 0.480 Uiso 1 1 calc R . . H5SB H 0.7765 0.7233 0.1627 0.480 Uiso 1 1 calc R . . H5SC H 0.6873 0.7760 0.1200 0.480 Uiso 1 1 calc R . . C12S C 0.318(3) 0.2763(12) 0.1256(16) 0.115(15) Uiso 0.50 1 d PD . . H12A H 0.2416 0.2856 0.1384 0.138 Uiso 0.50 1 calc PR . . H12B H 0.3267 0.3098 0.0891 0.138 Uiso 0.50 1 calc PR . . Cl3 Cl 0.4015(11) 0.2842(7) 0.1920(7) 0.134(4) Uiso 0.50 1 d PD . . Cl4 Cl 0.3580(15) 0.1891(9) 0.1038(8) 0.174(6) Uiso 0.50 1 d PD . . C11S C 0.525(6) 0.5829(17) 0.782(4) 0.30(5) Uiso 0.50 1 d PD . . H11B H 0.5887 0.5949 0.8015 0.362 Uiso 0.50 1 calc PR . . H11C H 0.5059 0.6130 0.7420 0.362 Uiso 0.50 1 calc PR . . Cl1 Cl 0.5517(17) 0.4933(11) 0.7653(11) 0.212(9) Uiso 0.50 1 d PD . . Cl2 Cl 0.416(2) 0.5959(12) 0.8373(12) 0.242(11) Uiso 0.50 1 d PD . . O4S O 0.1828(16) 0.2798(10) 0.9951(10) 0.065(4) Uiso 0.502(13) 1 d PD C 1 H4SE H 0.2331 0.2674 0.9696 0.098 Uiso 0.502(13) 1 calc PR C 1 C8S C 0.095(3) 0.326(3) 0.960(3) 0.20(2) Uiso 0.502(13) 1 d PD C 1 H8SA H 0.0947 0.2990 0.9218 0.245 Uiso 0.502(13) 1 calc PR C 1 H8SB H 0.1328 0.3633 0.9456 0.245 Uiso 0.502(13) 1 calc PR C 1 C7S C -0.0203(19) 0.3681(13) 0.9549(13) 0.041(4) Uiso 0.502(13) 1 d PD C 1 H7SA H -0.0361 0.3860 0.9100 0.061 Uiso 0.502(13) 1 calc PR C 1 H7SB H -0.0282 0.4071 0.9824 0.061 Uiso 0.502(13) 1 calc PR C 1 H7SC H -0.0699 0.3381 0.9689 0.061 Uiso 0.502(13) 1 calc PR C 1 O4SB O 0.022(2) 0.3504(12) 0.9485(10) 0.065(4) Uiso 0.498(13) 1 d PD C 2 H4SF H 0.0771 0.3195 0.9556 0.098 Uiso 0.498(13) 1 calc PR C 2 C7SB C 0.0448(19) 0.4064(12) 1.0676(10) 0.041(4) Uiso 0.498(13) 1 d PD C 2 H7SD H 0.0023 0.4492 1.0830 0.061 Uiso 0.498(13) 1 calc PR C 2 H7SE H 0.1207 0.4086 1.0685 0.061 Uiso 0.498(13) 1 calc PR C 2 H7SF H 0.0332 0.3662 1.0955 0.061 Uiso 0.498(13) 1 calc PR C 2 C8SB C 0.011(6) 0.399(3) 0.9979(17) 0.20(2) Uiso 0.498(13) 1 d PD C 2 H8SC H -0.0679 0.4124 1.0007 0.245 Uiso 0.498(13) 1 calc PR C 2 H8SD H 0.0328 0.4391 0.9746 0.245 Uiso 0.498(13) 1 calc PR C 2 O5S O 0.7802(15) 0.5630(10) 0.1854(9) 0.063(5) Uiso 0.50 1 d PD D 3 H5SD H 0.7255 0.5535 0.2036 0.094 Uiso 0.50 1 calc PR D 3 C9S C 0.936(2) 0.4638(15) 0.1218(14) 0.065(8) Uiso 0.50 1 d PD D 3 H9SA H 0.9310 0.4150 0.1196 0.098 Uiso 0.50 1 calc PR D 3 H9SB H 1.0017 0.4661 0.1450 0.098 Uiso 0.50 1 calc PR D 3 H9SC H 0.9377 0.4858 0.0781 0.098 Uiso 0.50 1 calc PR D 3 C10S C 0.839(3) 0.5024(18) 0.158(2) 0.133(18) Uiso 0.50 1 d PD D 3 H10C H 0.7816 0.4933 0.1296 0.160 Uiso 0.50 1 calc PR D 3 H10B H 0.8398 0.4683 0.1953 0.160 Uiso 0.50 1 calc PR D 3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.0304(5) 0.0268(5) 0.0308(5) -0.0005(4) 0.0049(4) -0.0114(4) Mo2 0.0295(5) 0.0270(5) 0.0297(5) -0.0001(4) 0.0031(4) -0.0102(4) Mo3 0.0369(5) 0.0315(5) 0.0298(5) 0.0011(4) 0.0033(4) -0.0124(4) Mo4 0.0366(5) 0.0288(5) 0.0271(5) 0.0009(4) 0.0043(4) -0.0114(4) F1 0.070(5) 0.055(5) 0.053(4) -0.019(4) -0.009(4) 0.021(4) F2 0.059(5) 0.062(5) 0.058(5) -0.017(4) -0.018(4) 0.024(4) F3 0.048(4) 0.038(4) 0.034(3) -0.006(3) 0.001(3) 0.004(3) F4 0.045(4) 0.043(4) 0.040(4) -0.007(3) -0.012(3) 0.003(3) F5 0.124(8) 0.034(4) 0.098(7) -0.003(4) 0.078(6) -0.013(4) F6 0.115(7) 0.044(4) 0.092(6) -0.002(4) 0.073(6) -0.022(5) F7 0.069(5) 0.029(4) 0.079(5) 0.001(3) 0.036(4) -0.006(3) F8 0.070(5) 0.034(4) 0.065(5) 0.004(3) 0.035(4) -0.011(3) O1 0.080(8) 0.112(10) 0.077(8) -0.051(7) 0.014(6) -0.005(7) O2 0.036(5) 0.109(9) 0.076(7) -0.042(6) 0.000(5) -0.016(5) O3 0.058(6) 0.073(6) 0.054(5) -0.005(5) 0.023(5) -0.035(5) O4 0.064(6) 0.049(5) 0.068(6) 0.003(5) 0.009(5) 0.002(5) O5 0.053(6) 0.094(8) 0.060(6) 0.004(6) -0.009(5) -0.013(6) O6 0.063(6) 0.061(6) 0.051(5) -0.016(4) 0.022(5) -0.011(5) O7 0.052(6) 0.127(10) 0.079(7) -0.036(7) 0.028(5) -0.051(6) O9 0.028(4) 0.033(4) 0.031(4) -0.002(3) 0.001(3) -0.009(3) O10 0.019(4) 0.030(4) 0.035(4) -0.002(3) 0.002(3) -0.003(3) O11 0.033(4) 0.035(4) 0.023(3) 0.000(3) 0.000(3) -0.008(3) O12 0.030(4) 0.033(4) 0.027(4) 0.003(3) -0.005(3) -0.007(3) O13 0.034(4) 0.023(4) 0.039(4) 0.005(3) 0.009(3) -0.004(3) O14 0.033(4) 0.022(4) 0.044(4) 0.001(3) 0.011(3) -0.008(3) O15 0.037(4) 0.032(4) 0.040(4) 0.006(3) 0.005(3) -0.009(3) O16 0.042(4) 0.025(4) 0.036(4) 0.001(3) 0.009(3) -0.008(3) N1 0.031(5) 0.039(5) 0.029(5) -0.004(4) -0.002(4) -0.008(4) N2 0.030(5) 0.041(5) 0.023(4) -0.002(4) -0.008(4) -0.007(4) N3 0.034(5) 0.031(5) 0.038(5) -0.003(4) 0.015(4) -0.014(4) N4 0.034(5) 0.020(4) 0.031(4) -0.001(3) 0.008(4) -0.005(4) N5 0.030(5) 0.039(5) 0.033(5) 0.004(4) -0.001(4) -0.006(4) N6 0.030(5) 0.031(5) 0.030(5) 0.003(4) 0.001(4) -0.004(4) N7 0.049(6) 0.022(4) 0.036(5) -0.001(4) 0.017(4) -0.013(4) N8 0.048(6) 0.022(4) 0.030(5) -0.002(3) 0.013(4) -0.009(4) C1 0.034(6) 0.047(7) 0.032(6) -0.004(5) 0.006(5) -0.011(5) C2 0.092(12) 0.060(9) 0.053(9) 0.002(7) 0.020(8) 0.016(8) C3 0.102(14) 0.068(11) 0.080(12) -0.016(9) 0.017(10) 0.011(10) C4 0.051(8) 0.076(10) 0.053(8) -0.017(8) -0.006(7) 0.002(7) C5 0.068(10) 0.076(10) 0.045(8) -0.013(7) 0.016(7) -0.027(8) C6 0.076(10) 0.056(8) 0.036(7) -0.009(6) 0.018(6) -0.021(7) C7 0.114(17) 0.130(19) 0.075(13) -0.052(13) -0.013(12) 0.025(14) C8 0.047(7) 0.044(6) 0.023(5) -0.001(5) 0.001(5) -0.017(5) C9 0.039(6) 0.045(7) 0.032(6) -0.012(5) 0.003(5) -0.012(5) C10 0.046(8) 0.074(9) 0.039(7) -0.008(6) 0.007(6) -0.008(7) C11 0.035(7) 0.085(11) 0.057(8) -0.016(7) 0.005(6) -0.011(7) C12 0.030(7) 0.086(10) 0.059(9) -0.032(8) 0.000(6) -0.005(7) C13 0.046(8) 0.066(9) 0.040(7) -0.014(6) -0.010(6) -0.005(6) C14 0.045(7) 0.059(8) 0.044(7) 0.001(6) 0.000(6) -0.012(6) C15 0.060(11) 0.149(19) 0.091(13) -0.065(13) -0.022(10) -0.007(11) C16 0.045(7) 0.030(6) 0.034(6) 0.002(4) 0.003(5) -0.014(5) C17 0.053(8) 0.059(8) 0.039(7) 0.008(6) -0.001(6) -0.030(6) C18 0.061(8) 0.053(8) 0.034(6) 0.010(5) 0.006(6) -0.024(6) C19 0.047(7) 0.039(6) 0.049(7) -0.007(5) 0.015(6) -0.015(5) C20 0.042(7) 0.041(6) 0.043(7) -0.001(5) -0.003(5) -0.013(5) C21 0.051(7) 0.030(6) 0.041(6) 0.000(5) 0.007(6) -0.011(5) C22 0.045(8) 0.071(9) 0.072(9) -0.002(8) 0.013(7) -0.033(7) C23 0.044(7) 0.029(5) 0.028(5) 0.002(4) 0.005(5) -0.008(5) C24 0.041(6) 0.033(6) 0.029(5) 0.004(4) 0.000(5) -0.009(5) C25 0.044(7) 0.046(7) 0.052(7) -0.001(6) 0.009(6) -0.015(6) C26 0.063(9) 0.032(6) 0.064(9) 0.000(6) -0.009(7) 0.002(6) C27 0.045(7) 0.037(6) 0.039(6) -0.007(5) -0.001(5) -0.003(5) C28 0.049(8) 0.042(7) 0.063(8) 0.000(6) 0.014(6) -0.007(6) C29 0.052(8) 0.036(7) 0.079(10) 0.016(6) 0.023(7) -0.002(6) C30 0.058(9) 0.074(10) 0.069(10) 0.000(8) 0.008(8) 0.005(8) C31 0.042(7) 0.049(7) 0.036(6) -0.002(5) 0.005(5) -0.013(6) C32 0.058(10) 0.053(9) 0.116(14) -0.015(9) -0.027(9) -0.011(7) C33 0.055(9) 0.050(9) 0.113(14) -0.001(9) -0.022(9) 0.004(7) C34 0.049(8) 0.068(9) 0.042(7) -0.006(6) 0.004(6) -0.002(7) C35 0.064(10) 0.059(9) 0.100(13) 0.000(9) -0.032(9) -0.020(8) C36 0.072(10) 0.048(8) 0.087(11) -0.005(8) -0.024(9) -0.010(7) C37 0.060(10) 0.097(14) 0.086(12) -0.021(10) -0.009(9) 0.019(9) C38 0.043(7) 0.050(7) 0.019(5) 0.006(5) -0.012(5) -0.014(5) C39 0.039(6) 0.037(6) 0.025(5) 0.011(5) -0.007(5) 0.000(5) C40 0.050(7) 0.046(7) 0.030(6) 0.010(5) 0.003(5) -0.020(6) C41 0.056(8) 0.041(7) 0.039(6) -0.007(5) 0.005(6) -0.013(6) C42 0.043(7) 0.050(7) 0.032(6) -0.001(5) 0.002(5) -0.002(6) C43 0.045(7) 0.051(7) 0.047(7) -0.005(6) 0.009(6) -0.017(6) C44 0.046(7) 0.039(6) 0.027(5) -0.010(5) -0.002(5) -0.019(5) C45 0.058(9) 0.110(13) 0.055(9) -0.026(9) 0.028(7) -0.029(9) C46 0.035(6) 0.030(6) 0.042(6) 0.003(5) 0.005(5) -0.017(5) C47 0.046(7) 0.049(7) 0.058(8) -0.016(6) 0.012(6) -0.020(6) C48 0.053(8) 0.064(9) 0.061(9) -0.015(7) 0.024(7) -0.019(7) C49 0.058(9) 0.069(9) 0.051(8) -0.009(7) 0.008(7) -0.035(7) C50 0.062(9) 0.061(9) 0.060(9) -0.011(7) 0.007(7) -0.034(7) C51 0.049(8) 0.059(8) 0.047(7) -0.010(6) 0.012(6) -0.021(6) C52 0.048(9) 0.093(12) 0.085(12) -0.005(9) 0.017(8) -0.021(8) C53 0.049(7) 0.027(6) 0.034(6) -0.001(4) 0.010(5) -0.018(5) C61 0.044(7) 0.031(6) 0.020(5) 0.000(4) -0.004(5) -0.004(5) C62 0.035(6) 0.027(5) 0.035(6) -0.007(4) 0.005(5) -0.012(5) C63 0.045(7) 0.035(6) 0.041(7) -0.008(5) 0.003(5) 0.000(5) C64 0.040(7) 0.033(6) 0.044(7) 0.007(5) -0.002(5) 0.003(5) C65 0.039(6) 0.030(6) 0.038(6) 0.001(5) 0.008(5) -0.009(5) C66 0.036(6) 0.024(5) 0.030(5) 0.001(4) 0.003(4) -0.003(4) C67 0.029(6) 0.036(6) 0.035(6) 0.006(5) -0.003(5) -0.008(5) C68 0.022(6) 0.031(5) 0.041(6) 0.004(5) 0.003(5) -0.005(4) C69 0.041(7) 0.028(6) 0.039(6) -0.004(5) 0.008(5) -0.011(5) C70 0.039(6) 0.027(6) 0.042(6) 0.009(5) 0.003(5) -0.008(5) C71 0.055(8) 0.035(6) 0.056(8) 0.001(6) 0.025(6) -0.009(6) C72 0.061(8) 0.035(6) 0.055(8) 0.006(6) 0.033(6) -0.012(6) C73 0.039(6) 0.031(6) 0.043(6) 0.015(5) 0.003(5) -0.012(5) C74 0.037(6) 0.034(6) 0.040(6) 0.001(5) 0.007(5) -0.007(5) C75 0.034(6) 0.036(6) 0.044(6) 0.003(5) 0.007(5) -0.011(5) C76 0.048(7) 0.021(5) 0.034(6) 0.004(4) 0.007(5) -0.008(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1 N1 2.113(9) . ? Mo1 Mo2 2.1171(16) . ? Mo1 N3 2.123(8) . ? Mo1 O9 2.145(7) . ? Mo1 O13 2.152(7) . ? Mo2 N4 2.113(8) . ? Mo2 O14 2.119(7) . ? Mo2 O10 2.135(7) . ? Mo2 N2 2.139(8) . ? Mo3 N5 2.114(9) . ? Mo3 Mo4 2.1139(16) . ? Mo3 N7 2.125(8) . ? Mo3 O15 2.147(7) 2_567 ? Mo3 O11 2.152(7) . ? Mo4 N6 2.116(9) . ? Mo4 N8 2.125(8) . ? Mo4 O16 2.132(7) 2_567 ? Mo4 O12 2.150(7) . ? F1 C63 1.348(13) . ? F2 C64 1.349(13) . ? F3 C66 1.337(12) . ? F4 C67 1.333(12) . ? F5 C71 1.353(14) . ? F6 C72 1.369(13) . ? F7 C74 1.338(13) . ? F8 C75 1.353(12) . ? O1 C4 1.360(17) . ? O1 C7 1.44(2) . ? O2 C12 1.387(15) . ? O2 C15 1.43(2) . ? O3 C19 1.387(13) . ? O3 C22 1.410(16) . ? O4 C27 1.361(14) . ? O4 C30 1.446(17) . ? O5 C34 1.401(16) . ? O5 C37 1.401(19) . ? O6 C42 1.389(14) . ? O6 C45 1.435(17) . ? O7 C52 1.347(18) . ? O7 C49 1.374(15) . ? O9 C61 1.272(12) . ? O10 C61 1.274(13) . ? O11 C68 1.259(12) . ? O12 C68 1.261(12) . ? O13 C69 1.275(12) . ? O14 C69 1.255(13) . ? O15 C76 1.269(13) . ? O15 Mo3 2.147(7) 2_567 ? O16 C76 1.244(13) . ? O16 Mo4 2.133(7) 2_567 ? N1 C8 1.338(14) . ? N1 C1 1.428(14) . ? N2 C8 1.316(14) . ? N2 C9 1.413(14) . ? N3 C23 1.310(14) . ? N3 C16 1.443(13) . ? N4 C23 1.340(13) . ? N4 C24 1.421(14) . ? N5 C38 1.314(14) . ? N5 C31 1.441(15) . ? N6 C38 1.296(14) . ? N6 C39 1.432(14) . ? N7 C53 1.297(14) . ? N7 C46 1.449(13) . ? N8 C53 1.339(14) . ? N8 C54B 1.421(18) . ? N8 C54 1.43(2) . ? C1 C2 1.385(18) . ? C1 C6 1.399(16) . ? C2 C3 1.37(2) . ? C3 C4 1.34(2) . ? C4 C5 1.37(2) . ? C5 C6 1.418(19) . ? C9 C14 1.386(16) . ? C9 C10 1.399(16) . ? C10 C11 1.378(18) . ? C11 C12 1.355(19) . ? C12 C13 1.395(19) . ? C13 C14 1.371(17) . ? C16 C21 1.370(16) . ? C16 C17 1.381(15) . ? C17 C18 1.403(16) . ? C18 C19 1.383(18) . ? C19 C20 1.372(16) . ? C20 C21 1.395(16) . ? C24 C29 1.396(16) . ? C24 C25 1.404(16) . ? C25 C26 1.396(18) . ? C26 C27 1.393(18) . ? C27 C28 1.351(17) . ? C28 C29 1.374(18) . ? C31 C32 1.338(19) . ? C31 C36 1.371(18) . ? C32 C33 1.39(2) . ? C33 C34 1.35(2) . ? C34 C35 1.36(2) . ? C35 C36 1.40(2) . ? C39 C40 1.387(16) . ? C39 C44 1.392(15) . ? C40 C41 1.383(16) . ? C41 C42 1.389(17) . ? C42 C43 1.385(17) . ? C43 C44 1.374(16) . ? C46 C47 1.380(16) . ? C46 C51 1.397(16) . ? C47 C48 1.387(17) . ? C48 C49 1.377(19) . ? C49 C50 1.386(19) . ? C50 C51 1.372(17) . ? C61 C62 1.473(14) . ? C62 C67 1.384(15) . ? C62 C63 1.399(16) . ? C63 C64 1.337(17) . ? C64 C65 1.406(16) . ? C65 C66 1.395(15) . ? C65 C68 1.489(16) . ? C66 C67 1.384(15) . ? C69 C70 1.512(14) . ? C70 C75 1.338(16) . ? C70 C71 1.416(15) . ? C71 C72 1.352(16) . ? C72 C73 1.363(17) . ? C73 C74 1.382(15) . ? C73 C76 1.510(14) . ? C74 C75 1.396(15) . ? C54 C59 1.38(3) . ? C54 C55 1.38(3) . ? C55 C56 1.44(3) . ? C56 C57 1.40(3) . ? C57 C58 1.32(3) . ? C57 O8 1.38(3) . ? C58 C59 1.38(3) . ? O8 C60 1.24(4) . ? C54B C55B 1.3900 . ? C54B C59B 1.3900 . ? C55B C56B 1.3900 . ? C56B C57B 1.3900 . ? C57B C58B 1.3900 . ? C57B O8B 1.41(4) . ? C58B C59B 1.3900 . ? O8B C60B 1.441(10) . ? O1S C2S 1.45(2) . ? C1S C2S 1.64(3) . ? O2S C4S 1.437(10) . ? C3S C4S 1.540(10) . ? O2SB C4SB 1.445(10) . ? C3SB C4SB 1.558(10) . ? O3S C6S 1.429(10) . ? C6S C5S 1.541(10) . ? C12S Cl4 1.780(10) . ? C12S Cl3 1.788(10) . ? C11S Cl2 1.787(10) . ? C11S Cl1 1.788(10) . ? O4S C8S 1.448(10) . ? C8S C7S 1.542(10) . ? O4SB C8SB 1.438(10) . ? C7SB C8SB 1.543(10) . ? O5S C10S 1.431(10) . ? C9S C10S 1.543(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Mo1 Mo2 91.8(2) . . ? N1 Mo1 N3 95.0(3) . . ? Mo2 Mo1 N3 91.0(2) . . ? N1 Mo1 O9 174.6(3) . . ? Mo2 Mo1 O9 91.69(19) . . ? N3 Mo1 O9 89.2(3) . . ? N1 Mo1 O13 89.0(3) . . ? Mo2 Mo1 O13 90.21(19) . . ? N3 Mo1 O13 175.8(3) . . ? O9 Mo1 O13 86.8(3) . . ? N4 Mo2 Mo1 93.8(2) . . ? N4 Mo2 O14 171.9(3) . . ? Mo1 Mo2 O14 93.01(19) . . ? N4 Mo2 O10 89.0(3) . . ? Mo1 Mo2 O10 91.64(18) . . ? O14 Mo2 O10 86.4(3) . . ? N4 Mo2 N2 95.3(3) . . ? Mo1 Mo2 N2 93.4(2) . . ? O14 Mo2 N2 88.6(3) . . ? O10 Mo2 N2 173.1(3) . . ? N5 Mo3 Mo4 92.7(2) . . ? N5 Mo3 N7 91.1(4) . . ? Mo4 Mo3 N7 92.0(3) . . ? N5 Mo3 O15 88.8(3) . 2_567 ? Mo4 Mo3 O15 91.0(2) . 2_567 ? N7 Mo3 O15 177.0(3) . 2_567 ? N5 Mo3 O11 174.3(3) . . ? Mo4 Mo3 O11 91.91(19) . . ? N7 Mo3 O11 92.2(3) . . ? O15 Mo3 O11 87.7(3) 2_567 . ? Mo3 Mo4 N6 91.7(2) . . ? Mo3 Mo4 N8 92.4(3) . . ? N6 Mo4 N8 91.9(3) . . ? Mo3 Mo4 O16 92.0(2) . 2_567 ? N6 Mo4 O16 89.6(3) . 2_567 ? N8 Mo4 O16 175.3(3) . 2_567 ? Mo3 Mo4 O12 91.08(19) . . ? N6 Mo4 O12 176.0(3) . . ? N8 Mo4 O12 90.9(3) . . ? O16 Mo4 O12 87.4(3) 2_567 . ? C4 O1 C7 115.1(15) . . ? C12 O2 C15 117.6(13) . . ? C19 O3 C22 117.1(10) . . ? C27 O4 C30 117.2(10) . . ? C34 O5 C37 117.8(13) . . ? C42 O6 C45 116.6(10) . . ? C52 O7 C49 119.4(12) . . ? C61 O9 Mo1 116.4(6) . . ? C61 O10 Mo2 116.9(6) . . ? C68 O11 Mo3 116.0(7) . . ? C68 O12 Mo4 116.9(6) . . ? C69 O13 Mo1 116.5(6) . . ? C69 O14 Mo2 116.0(6) . . ? C76 O15 Mo3 116.0(6) . 2_567 ? C76 O16 Mo4 116.4(7) . 2_567 ? C8 N1 C1 115.1(9) . . ? C8 N1 Mo1 117.8(7) . . ? C1 N1 Mo1 125.8(7) . . ? C8 N2 C9 119.5(9) . . ? C8 N2 Mo2 115.5(7) . . ? C9 N2 Mo2 124.7(7) . . ? C23 N3 C16 117.2(9) . . ? C23 N3 Mo1 119.0(7) . . ? C16 N3 Mo1 123.8(7) . . ? C23 N4 C24 121.8(8) . . ? C23 N4 Mo2 116.2(7) . . ? C24 N4 Mo2 122.0(6) . . ? C38 N5 C31 119.1(9) . . ? C38 N5 Mo3 116.5(7) . . ? C31 N5 Mo3 124.2(7) . . ? C38 N6 C39 119.3(9) . . ? C38 N6 Mo4 117.8(7) . . ? C39 N6 Mo4 122.9(7) . . ? C53 N7 C46 118.3(9) . . ? C53 N7 Mo3 118.7(7) . . ? C46 N7 Mo3 123.0(7) . . ? C53 N8 C54B 117.2(13) . . ? C53 N8 C54 119.9(12) . . ? C53 N8 Mo4 117.2(7) . . ? C54B N8 Mo4 125.3(12) . . ? C54 N8 Mo4 122.6(11) . . ? C2 C1 C6 115.6(12) . . ? C2 C1 N1 123.6(11) . . ? C6 C1 N1 120.7(11) . . ? C3 C2 C1 124.1(14) . . ? C4 C3 C2 119.7(16) . . ? C3 C4 O1 125.6(15) . . ? C3 C4 C5 120.0(14) . . ? O1 C4 C5 114.3(14) . . ? C4 C5 C6 120.3(13) . . ? C1 C6 C5 120.2(13) . . ? N2 C8 N1 121.2(10) . . ? C14 C9 C10 116.0(11) . . ? C14 C9 N2 123.6(10) . . ? C10 C9 N2 120.4(10) . . ? C11 C10 C9 121.5(12) . . ? C12 C11 C10 121.4(13) . . ? C11 C12 O2 117.3(13) . . ? C11 C12 C13 118.5(12) . . ? O2 C12 C13 124.2(12) . . ? C14 C13 C12 120.0(12) . . ? C13 C14 C9 122.6(12) . . ? C21 C16 C17 118.1(10) . . ? C21 C16 N3 120.8(10) . . ? C17 C16 N3 121.1(10) . . ? C16 C17 C18 120.1(12) . . ? C19 C18 C17 120.7(11) . . ? C20 C19 C18 119.4(11) . . ? C20 C19 O3 124.4(12) . . ? C18 C19 O3 116.2(11) . . ? C19 C20 C21 119.2(11) . . ? C16 C21 C20 122.5(11) . . ? N3 C23 N4 119.9(9) . . ? C29 C24 C25 114.7(11) . . ? C29 C24 N4 119.1(9) . . ? C25 C24 N4 126.1(10) . . ? C26 C25 C24 121.0(11) . . ? C27 C26 C25 121.7(11) . . ? C28 C27 O4 126.8(12) . . ? C28 C27 C26 117.3(11) . . ? O4 C27 C26 115.9(10) . . ? C27 C28 C29 121.5(12) . . ? C28 C29 C24 123.6(11) . . ? C32 C31 C36 116.4(13) . . ? C32 C31 N5 123.0(11) . . ? C36 C31 N5 120.6(12) . . ? C31 C32 C33 122.7(14) . . ? C34 C33 C32 120.6(14) . . ? C33 C34 C35 119.0(13) . . ? C33 C34 O5 126.9(14) . . ? C35 C34 O5 114.0(13) . . ? C34 C35 C36 119.0(14) . . ? C31 C36 C35 122.2(14) . . ? N6 C38 N5 121.3(10) . . ? C40 C39 C44 117.7(10) . . ? C40 C39 N6 121.0(10) . . ? C44 C39 N6 121.3(10) . . ? C41 C40 C39 121.4(11) . . ? C40 C41 C42 119.0(11) . . ? C43 C42 O6 124.0(11) . . ? C43 C42 C41 120.8(11) . . ? O6 C42 C41 115.2(11) . . ? C44 C43 C42 118.7(11) . . ? C43 C44 C39 122.2(11) . . ? C47 C46 C51 117.1(10) . . ? C47 C46 N7 121.3(10) . . ? C51 C46 N7 121.5(10) . . ? C46 C47 C48 121.9(12) . . ? C49 C48 C47 120.0(13) . . ? O7 C49 C48 124.1(13) . . ? O7 C49 C50 116.7(12) . . ? C48 C49 C50 119.2(12) . . ? C51 C50 C49 120.3(13) . . ? C50 C51 C46 121.5(12) . . ? N7 C53 N8 119.6(9) . . ? O9 C61 O10 123.4(9) . . ? O9 C61 C62 118.1(10) . . ? O10 C61 C62 118.5(9) . . ? C67 C62 C63 116.4(10) . . ? C67 C62 C61 120.4(10) . . ? C63 C62 C61 123.1(10) . . ? C64 C63 F1 118.3(10) . . ? C64 C63 C62 122.5(10) . . ? F1 C63 C62 119.1(10) . . ? C63 C64 F2 118.1(11) . . ? C63 C64 C65 122.2(11) . . ? F2 C64 C65 119.7(11) . . ? C66 C65 C64 115.7(10) . . ? C66 C65 C68 121.2(10) . . ? C64 C65 C68 123.0(10) . . ? F3 C66 C67 117.7(9) . . ? F3 C66 C65 120.5(9) . . ? C67 C66 C65 121.8(10) . . ? F4 C67 C62 121.6(10) . . ? F4 C67 C66 117.1(10) . . ? C62 C67 C66 121.3(10) . . ? O11 C68 O12 124.1(10) . . ? O11 C68 C65 118.7(9) . . ? O12 C68 C65 117.1(9) . . ? O14 C69 O13 124.3(9) . . ? O14 C69 C70 117.1(9) . . ? O13 C69 C70 118.6(10) . . ? C75 C70 C71 116.1(10) . . ? C75 C70 C69 123.0(10) . . ? C71 C70 C69 120.8(10) . . ? C72 C71 F5 118.5(10) . . ? C72 C71 C70 121.1(11) . . ? F5 C71 C70 120.4(10) . . ? C71 C72 C73 123.2(10) . . ? C71 C72 F6 116.8(11) . . ? C73 C72 F6 120.0(10) . . ? C72 C73 C74 115.9(10) . . ? C72 C73 C76 123.0(10) . . ? C74 C73 C76 121.1(10) . . ? F7 C74 C73 121.6(10) . . ? F7 C74 C75 117.0(9) . . ? C73 C74 C75 121.3(10) . . ? C70 C75 F8 121.4(9) . . ? C70 C75 C74 122.3(10) . . ? F8 C75 C74 116.3(10) . . ? O16 C76 O15 124.5(9) . . ? O16 C76 C73 118.0(10) . . ? O15 C76 C73 117.4(9) . . ? C59 C54 C55 117.6(19) . . ? C59 C54 N8 123.5(18) . . ? C55 C54 N8 118.7(17) . . ? C54 C55 C56 119(2) . . ? C57 C56 C55 119(2) . . ? C58 C57 O8 125(2) . . ? C58 C57 C56 121(2) . . ? O8 C57 C56 114(2) . . ? C57 C58 C59 120(2) . . ? C54 C59 C58 123(2) . . ? C60 O8 C57 118(3) . . ? C55B C54B C59B 120.0 . . ? C55B C54B N8 124.8(14) . . ? C59B C54B N8 115.2(14) . . ? C54B C55B C56B 120.0 . . ? C57B C56B C55B 120.0 . . ? C56B C57B C58B 120.0 . . ? C56B C57B O8B 119(2) . . ? C58B C57B O8B 120(2) . . ? C59B C58B C57B 120.0 . . ? C58B C59B C54B 120.0 . . ? C57B O8B C60B 129(4) . . ? O1S C2S C1S 114(2) . . ? O2S C4S C3S 142(7) . . ? O2SB C4SB C3SB 137(3) . . ? O3S C6S C5S 136(3) . . ? Cl4 C12S Cl3 105.9(8) . . ? Cl2 C11S Cl1 107.7(8) . . ? O4S C8S C7S 153(4) . . ? O4SB C8SB C7SB 143(4) . . ? O5S C10S C9S 152(4) . . ? _diffrn_measured_fraction_theta_max 0.948 _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction_theta_full 0.948 _refine_diff_density_max 2.227 _refine_diff_density_min -1.669 _refine_diff_density_rms 0.176 #===END of CIF for Compound 1 =============================== #======================================================== #Compound 2, 3.5(CH2Cl2), 3.5(C2H6O), (H2O) #======================================================== data_compound-2 _database_code_depnum_ccdc_archive 'CCDC 603499' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C114 H90 F12 Mo6 N12 O24, 3.5(C H2 CL2 ), 3.5 (C2 H6 O), H2 O' _chemical_formula_sum 'C124.50 H120 Cl7 F12 Mo6 N12 O28.50' _chemical_formula_weight 3293.12 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.657(5) _cell_length_b 20.015(7) _cell_length_c 29.685(11) _cell_angle_alpha 103.632(7) _cell_angle_beta 100.921(6) _cell_angle_gamma 97.011(6) _cell_volume 7065(4) _cell_formula_units_Z 2 _cell_measurement_temperature 186(2) _cell_measurement_reflns_used 6905 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 50.13 _exptl_crystal_description prism _exptl_crystal_colour black-red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.548 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3318 _exptl_absorpt_coefficient_mu 0.737 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8092 _exptl_absorpt_correction_T_max 0.8975 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 186(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000' _diffrn_measurement_method '\W scans' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 41659 _diffrn_reflns_av_R_equivalents 0.0298 _diffrn_reflns_av_sigmaI/netI 0.0518 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 25.19 _reflns_number_total 24540 _reflns_number_gt 19842 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Siemens, 1996)' _computing_publication_material CIFTAB _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+59.3509P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24540 _refine_ls_number_parameters 1712 _refine_ls_number_restraints 47 _refine_ls_R_factor_all 0.0980 _refine_ls_R_factor_gt 0.0808 _refine_ls_wR_factor_ref 0.2169 _refine_ls_wR_factor_gt 0.2048 _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_restrained_S_all 1.141 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.23650(5) 0.25039(4) 0.46005(2) 0.03236(17) Uani 1 1 d . A . Mo2 Mo 0.40563(5) 0.25439(4) 0.48535(2) 0.03010(17) Uani 1 1 d . A . Mo3 Mo 0.27704(5) -0.08482(3) 0.10430(2) 0.02595(16) Uani 1 1 d . . . Mo4 Mo 0.44846(5) -0.07369(3) 0.12858(2) 0.02671(16) Uani 1 1 d . . . Mo6 Mo 0.65479(5) 0.48921(4) 0.21575(3) 0.03562(18) Uani 1 1 d . B . Mo5 Mo 0.49733(5) 0.50599(3) 0.18738(3) 0.03335(18) Uani 1 1 d . B . F1 F 0.4611(4) 0.0522(3) 0.37847(17) 0.0493(13) Uani 1 1 d . . . F2 F 0.4698(5) -0.0278(3) 0.29541(18) 0.0535(14) Uani 1 1 d . . . F3 F 0.2168(6) 0.0896(3) 0.21958(18) 0.0662(18) Uani 1 1 d . . . F4 F 0.2050(6) 0.1670(3) 0.3015(2) 0.076(2) Uani 1 1 d . . . F5 F 0.5573(4) 0.4443(3) 0.4353(2) 0.0590(15) Uani 1 1 d . . . F6 F 0.2268(4) 0.3244(3) 0.3272(2) 0.0592(16) Uani 1 1 d . . . F7 F 0.2878(4) 0.3753(3) 0.2612(2) 0.0567(15) Uani 1 1 d . . . F8 F 0.6207(4) 0.4922(3) 0.3684(2) 0.0535(14) Uani 1 1 d . . . F9 F 0.5800(4) 0.1267(3) 0.0898(2) 0.0552(15) Uani 1 1 d . . . F10 F 0.6354(5) 0.2636(3) 0.1114(3) 0.0648(17) Uani 1 1 d . . . F11 F 0.3117(4) 0.2891(2) 0.1670(2) 0.0508(14) Uani 1 1 d . . . F12 F 0.2549(4) 0.1519(2) 0.1449(2) 0.0438(12) Uani 1 1 d . . . O2 O 0.7971(8) 0.4735(6) 0.6804(4) 0.099(3) Uani 1 1 d . A . O4 O 0.7043(7) 0.0666(5) 0.6213(4) 0.099(4) Uani 1 1 d . A . O5 O -0.1639(6) -0.3526(4) 0.0609(3) 0.066(2) Uani 1 1 d . . . O6 O 0.8318(6) -0.2653(5) 0.1937(3) 0.073(2) Uani 1 1 d . . . O7 O -0.0483(6) -0.2393(4) -0.1315(2) 0.0610(19) Uani 1 1 d . . . O8 O 0.8861(5) -0.1034(4) 0.0162(2) 0.0561(18) Uani 1 1 d . . . O9 O 0.1954(6) 0.7747(3) 0.2341(3) 0.0586(18) Uani 1 1 d . B . O12 O 1.1394(5) 0.4724(4) 0.1383(3) 0.062(2) Uani 1 1 d . B . O11 O 0.2363(8) 0.6023(5) -0.0068(3) 0.093(3) Uani 1 1 d . B . O13 O 0.2352(4) 0.1750(3) 0.3952(2) 0.0374(13) Uani 1 1 d . . . O14 O 0.4138(4) 0.1786(3) 0.42180(19) 0.0337(12) Uani 1 1 d . . . O15 O 0.2619(4) -0.0372(3) 0.17506(18) 0.0296(11) Uani 1 1 d . . . O16 O 0.4433(4) -0.0258(3) 0.20024(18) 0.0343(12) Uani 1 1 d . . . O17 O 0.2653(5) 0.3246(3) 0.4201(2) 0.0422(14) Uani 1 1 d . . . O18 O 0.4442(4) 0.3288(3) 0.4467(2) 0.0370(13) Uani 1 1 d . . . O20 O 0.5978(4) 0.4622(3) 0.2741(2) 0.0400(14) Uani 1 1 d . . . O19 O 0.4305(4) 0.4778(3) 0.2430(2) 0.0365(13) Uani 1 1 d . . . O21 O 0.2982(4) 0.0227(3) 0.09830(18) 0.0297(11) Uani 1 1 d . . . O22 O 0.4784(4) 0.0305(3) 0.1241(2) 0.0328(12) Uani 1 1 d . . . O24 O 0.6112(4) 0.3792(3) 0.1813(2) 0.0440(15) Uani 1 1 d . . . O23 O 0.4454(4) 0.3984(3) 0.1502(2) 0.0400(14) Uani 1 1 d . . . N1 N 0.2269(6) 0.3304(4) 0.5189(3) 0.0403(17) Uani 1 1 d . . . N2 N 0.4107(5) 0.3344(4) 0.5464(2) 0.0356(15) Uani 1 1 d . . . N3 N 0.1942(6) 0.1676(4) 0.4899(2) 0.0383(16) Uani 1 1 d . . . N4 N 0.3772(6) 0.1734(3) 0.5185(2) 0.0360(15) Uani 1 1 d . . . N5 N 0.2535(5) -0.1864(3) 0.1158(2) 0.0289(14) Uani 1 1 d . . . N6 N 0.4381(5) -0.1731(3) 0.1410(2) 0.0298(14) Uani 1 1 d . . . N7 N 0.2858(5) -0.1231(3) 0.0321(2) 0.0283(13) Uani 1 1 d . . . N8 N 0.4731(5) -0.1086(3) 0.0600(2) 0.0283(13) Uani 1 1 d . . . N10 N 0.7018(5) 0.5945(4) 0.2557(3) 0.0390(16) Uani 1 1 d . . . N9 N 0.5280(5) 0.6116(3) 0.2265(2) 0.0341(15) Uani 1 1 d . . . N12 N 0.7145(5) 0.5045(3) 0.1566(3) 0.0334(15) Uani 1 1 d . . . N11 N 0.5442(5) 0.5266(3) 0.1266(2) 0.0336(15) Uani 1 1 d . . . C8 C 0.3192(7) 0.3569(5) 0.5514(3) 0.045(2) Uani 1 1 d . A . H8A H 0.3192 0.3928 0.5788 0.054 Uiso 1 1 calc R . . C9 C 0.5072(7) 0.3679(4) 0.5823(3) 0.041(2) Uani 1 1 d . A . C10 C 0.5198(8) 0.3667(5) 0.6289(3) 0.046(2) Uani 1 1 d . . . H10A H 0.4624 0.3418 0.6381 0.055 Uiso 1 1 calc R A . C11 C 0.6136(9) 0.4006(6) 0.6628(4) 0.058(3) Uani 1 1 d . A . H11A H 0.6194 0.3996 0.6950 0.070 Uiso 1 1 calc R . . C12 C 0.6985(8) 0.4359(6) 0.6501(4) 0.061(3) Uani 1 1 d . . . C13 C 0.6888(9) 0.4380(7) 0.6034(4) 0.071(3) Uani 1 1 d . A . H13A H 0.7469 0.4623 0.5942 0.085 Uiso 1 1 calc R . . C14 C 0.5932(8) 0.4041(6) 0.5696(3) 0.055(3) Uani 1 1 d . . . H14A H 0.5866 0.4057 0.5375 0.066 Uiso 1 1 calc R A . C15 C 0.8160(12) 0.4736(10) 0.7275(6) 0.111(6) Uani 1 1 d . . . H15A H 0.8875 0.5019 0.7443 0.166 Uiso 1 1 calc R A . H15B H 0.8148 0.4257 0.7301 0.166 Uiso 1 1 calc R . . H15C H 0.7590 0.4934 0.7417 0.166 Uiso 1 1 calc R . . C23 C 0.2751(7) 0.1439(5) 0.5134(3) 0.041(2) Uani 1 1 d . A . H23A H 0.2594 0.1059 0.5265 0.049 Uiso 1 1 calc R . . C24 C 0.4616(5) 0.1447(3) 0.5439(2) 0.045(2) Uani 1 1 d G A . C25 C 0.5206(6) 0.1007(4) 0.5193(2) 0.074(4) Uani 1 1 d G . . H25A H 0.5053 0.0891 0.4855 0.089 Uiso 1 1 calc R A . C26 C 0.6019(6) 0.0736(4) 0.5440(3) 0.097(5) Uani 1 1 d G A . H26A H 0.6422 0.0435 0.5272 0.116 Uiso 1 1 calc R . . C27 C 0.6243(5) 0.0905(4) 0.5935(3) 0.072(4) Uani 1 1 d G . . C28 C 0.5653(7) 0.1345(4) 0.6181(2) 0.083(4) Uani 1 1 d G A . H28A H 0.5806 0.1461 0.6519 0.099 Uiso 1 1 calc R . . C29 C 0.4840(6) 0.1616(3) 0.5933(2) 0.068(3) Uani 1 1 d G . . H29A H 0.4437 0.1917 0.6102 0.082 Uiso 1 1 calc R A . C30 C 0.7648(13) 0.0210(12) 0.5969(8) 0.157(10) Uani 1 1 d . . . H30A H 0.8187 0.0077 0.6200 0.236 Uiso 1 1 calc R A . H30B H 0.8026 0.0448 0.5776 0.236 Uiso 1 1 calc R . . H30C H 0.7150 -0.0209 0.5762 0.236 Uiso 1 1 calc R . . C31 C 0.1489(7) -0.2324(4) 0.1030(3) 0.0351(18) Uani 1 1 d . . . C32 C 0.1334(8) -0.2982(4) 0.0728(3) 0.044(2) Uani 1 1 d . . . H32A H 0.1932 -0.3152 0.0616 0.053 Uiso 1 1 calc R . . C33 C 0.0285(8) -0.3407(5) 0.0582(4) 0.054(3) Uani 1 1 d . . . H33A H 0.0180 -0.3863 0.0377 0.065 Uiso 1 1 calc R . . C34 C -0.0583(7) -0.3154(5) 0.0740(4) 0.048(2) Uani 1 1 d . . . C35 C -0.0432(7) -0.2504(5) 0.1047(3) 0.046(2) Uani 1 1 d . . . H35A H -0.1030 -0.2338 0.1160 0.055 Uiso 1 1 calc R . . C36 C 0.0582(7) -0.2093(4) 0.1191(3) 0.0373(19) Uani 1 1 d . . . H36A H 0.0678 -0.1643 0.1405 0.045 Uiso 1 1 calc R . . C37 C -0.1821(11) -0.4170(7) 0.0269(5) 0.091(4) Uani 1 1 d . . . H37A H -0.2590 -0.4387 0.0203 0.137 Uiso 1 1 calc R . . H37B H -0.1358 -0.4476 0.0391 0.137 Uiso 1 1 calc R . . H37C H -0.1641 -0.4098 -0.0025 0.137 Uiso 1 1 calc R . . C38 C 0.3397(7) -0.2116(4) 0.1315(3) 0.0340(18) Uani 1 1 d . . . H38A H 0.3318 -0.2572 0.1360 0.041 Uiso 1 1 calc R . . C39 C 0.5344(7) -0.1988(4) 0.1568(3) 0.0336(18) Uani 1 1 d . . . C40 C 0.6192(7) -0.1530(5) 0.1914(3) 0.044(2) Uani 1 1 d . . . H40A H 0.6089 -0.1074 0.2061 0.053 Uiso 1 1 calc R . . C41 C 0.7196(8) -0.1740(5) 0.2048(4) 0.052(2) Uani 1 1 d . . . H41A H 0.7773 -0.1424 0.2281 0.062 Uiso 1 1 calc R . . C42 C 0.7348(8) -0.2407(5) 0.1839(4) 0.049(2) Uani 1 1 d . . . C43 C 0.6490(8) -0.2874(5) 0.1507(4) 0.058(3) Uani 1 1 d . . . H43A H 0.6579 -0.3338 0.1372 0.069 Uiso 1 1 calc R . . C44 C 0.5504(7) -0.2658(5) 0.1376(4) 0.046(2) Uani 1 1 d . . . H44A H 0.4922 -0.2979 0.1149 0.055 Uiso 1 1 calc R . . C45 C 0.9238(10) -0.2169(9) 0.2228(6) 0.098(5) Uani 1 1 d . . . H45A H 0.9869 -0.2405 0.2270 0.147 Uiso 1 1 calc R . . H45B H 0.9085 -0.1970 0.2539 0.147 Uiso 1 1 calc R . . H45C H 0.9398 -0.1793 0.2077 0.147 Uiso 1 1 calc R . . C46 C 0.1976(6) -0.1474(4) -0.0094(3) 0.0311(17) Uani 1 1 d . . . C47 C 0.1982(7) -0.1249(4) -0.0501(3) 0.0375(19) Uani 1 1 d . . . H47A H 0.2551 -0.0888 -0.0495 0.045 Uiso 1 1 calc R . . C48 C 0.1188(7) -0.1533(5) -0.0914(3) 0.0391(19) Uani 1 1 d . . . H48A H 0.1217 -0.1373 -0.1190 0.047 Uiso 1 1 calc R . . C49 C 0.0350(7) -0.2051(5) -0.0923(3) 0.042(2) Uani 1 1 d . . . C50 C 0.0295(8) -0.2263(5) -0.0511(4) 0.050(2) Uani 1 1 d . . . H50A H -0.0297 -0.2604 -0.0511 0.060 Uiso 1 1 calc R . . C51 C 0.1105(7) -0.1975(4) -0.0106(3) 0.0388(19) Uani 1 1 d . . . H51A H 0.1065 -0.2122 0.0174 0.047 Uiso 1 1 calc R . . C52 C -0.0471(9) -0.2206(7) -0.1739(4) 0.065(3) Uani 1 1 d . . . H52A H -0.1099 -0.2484 -0.1987 0.098 Uiso 1 1 calc R . . H52B H 0.0207 -0.2294 -0.1838 0.098 Uiso 1 1 calc R . . H52C H -0.0512 -0.1709 -0.1690 0.098 Uiso 1 1 calc R . . C53 C 0.3856(6) -0.1258(4) 0.0240(3) 0.0303(17) Uani 1 1 d . . . H53A H 0.3943 -0.1402 -0.0077 0.036 Uiso 1 1 calc R . . C54 C 0.5778(6) -0.1060(4) 0.0481(3) 0.0344(18) Uani 1 1 d . . . C55 C 0.6056(7) -0.0704(4) 0.0165(3) 0.041(2) Uani 1 1 d . . . H55A H 0.5542 -0.0465 0.0021 0.049 Uiso 1 1 calc R . . C56 C 0.7082(6) -0.0685(4) 0.0050(3) 0.0383(19) Uani 1 1 d . . . H56A H 0.7259 -0.0434 -0.0168 0.046 Uiso 1 1 calc R . . C57 C 0.7822(7) -0.1028(5) 0.0252(3) 0.041(2) Uani 1 1 d . . . C58 C 0.7607(9) -0.1328(8) 0.0596(5) 0.087(5) Uani 1 1 d . . . H58A H 0.8154 -0.1527 0.0759 0.104 Uiso 1 1 calc R . . C59 C 0.6585(9) -0.1348(7) 0.0712(4) 0.071(4) Uani 1 1 d . . . H59A H 0.6444 -0.1562 0.0954 0.086 Uiso 1 1 calc R . . C60 C 0.9041(7) -0.0803(5) -0.0235(3) 0.048(2) Uani 1 1 d . . . H60A H 0.9793 -0.0830 -0.0266 0.072 Uiso 1 1 calc R . . H60B H 0.8924 -0.0319 -0.0192 0.072 Uiso 1 1 calc R . . H60C H 0.8531 -0.1101 -0.0523 0.072 Uiso 1 1 calc R . . C68 C 0.6271(7) 0.6348(4) 0.2540(3) 0.0375(19) Uani 1 1 d . B . H68A H 0.6450 0.6818 0.2730 0.045 Uiso 1 1 calc R . . C61 C 0.4480(7) 0.6569(4) 0.2281(3) 0.0362(18) Uani 1 1 d . B . C62 C 0.3378(7) 0.6272(5) 0.2138(4) 0.048(2) Uani 1 1 d . . . H62A H 0.3177 0.5779 0.2027 0.058 Uiso 1 1 calc R B . C63 C 0.2563(8) 0.6678(5) 0.2155(4) 0.055(3) Uani 1 1 d . B . H63A H 0.1817 0.6460 0.2047 0.065 Uiso 1 1 calc R . . C64 C 0.2830(8) 0.7396(5) 0.2326(3) 0.043(2) Uani 1 1 d . . . C65 C 0.3916(8) 0.7703(4) 0.2458(3) 0.046(2) Uani 1 1 d . B . H65A H 0.4111 0.8197 0.2565 0.055 Uiso 1 1 calc R . . C66 C 0.4726(7) 0.7299(5) 0.2435(3) 0.045(2) Uani 1 1 d . . . H66A H 0.5469 0.7522 0.2526 0.054 Uiso 1 1 calc R B . C67 C 0.2207(9) 0.8487(6) 0.2475(4) 0.065(3) Uani 1 1 d . . . H67A H 0.1530 0.8679 0.2473 0.098 Uiso 1 1 calc R B . H67B H 0.2581 0.8644 0.2248 0.098 Uiso 1 1 calc R . . H67C H 0.2683 0.8650 0.2794 0.098 Uiso 1 1 calc R . . C84 C 0.8221(6) 0.4953(4) 0.1506(3) 0.0362(19) Uani 1 1 d . B . C85 C 0.8926(7) 0.5471(5) 0.1410(4) 0.045(2) Uani 1 1 d . . . H85A H 0.8687 0.5892 0.1375 0.054 Uiso 1 1 calc R B . C86 C 0.9967(7) 0.5372(5) 0.1367(4) 0.051(2) Uani 1 1 d . B . H86A H 1.0434 0.5725 0.1298 0.061 Uiso 1 1 calc R . . C87 C 1.0345(7) 0.4766(5) 0.1423(4) 0.045(2) Uani 1 1 d . . . C88 C 0.9656(7) 0.4255(4) 0.1520(4) 0.047(2) Uani 1 1 d . B . H88A H 0.9898 0.3836 0.1558 0.056 Uiso 1 1 calc R . . C89 C 0.8604(6) 0.4353(4) 0.1563(3) 0.0381(19) Uani 1 1 d . . . H89A H 0.8140 0.4000 0.1634 0.046 Uiso 1 1 calc R B . C90 C 1.1791(8) 0.4101(6) 0.1438(5) 0.077(4) Uani 1 1 d . . . H90A H 1.2548 0.4135 0.1402 0.115 Uiso 1 1 calc R B . H90B H 1.1335 0.3697 0.1195 0.115 Uiso 1 1 calc R . . H90C H 1.1761 0.4045 0.1755 0.115 Uiso 1 1 calc R . . C83 C 0.6461(6) 0.5191(4) 0.1223(3) 0.0359(19) Uani 1 1 d . B . H83A H 0.6690 0.5244 0.0944 0.043 Uiso 1 1 calc R . . C76 C 0.4708(7) 0.5440(4) 0.0899(3) 0.039(2) Uani 1 1 d . B . C77 C 0.3611(8) 0.5385(5) 0.0921(4) 0.058(3) Uani 1 1 d . . . H77A H 0.3376 0.5210 0.1164 0.070 Uiso 1 1 calc R B . C78 C 0.2858(9) 0.5582(6) 0.0597(4) 0.068(3) Uani 1 1 d . B . H78A H 0.2114 0.5536 0.0616 0.082 Uiso 1 1 calc R . . C79 C 0.3186(10) 0.5849(6) 0.0241(4) 0.066(3) Uani 1 1 d . . . C80 C 0.4244(11) 0.5894(6) 0.0216(4) 0.071(3) Uani 1 1 d . B . H80A H 0.4474 0.6059 -0.0031 0.085 Uiso 1 1 calc R . . C81 C 0.5004(9) 0.5704(6) 0.0544(4) 0.057(3) Uani 1 1 d . . . H81A H 0.5748 0.5757 0.0523 0.068 Uiso 1 1 calc R B . C82 C 0.2714(15) 0.6466(9) -0.0353(4) 0.119(7) Uani 1 1 d . . . H82A H 0.2073 0.6556 -0.0557 0.179 Uiso 1 1 calc R B . H82B H 0.3168 0.6232 -0.0552 0.179 Uiso 1 1 calc R . . H82C H 0.3140 0.6909 -0.0144 0.179 Uiso 1 1 calc R . . C91 C 0.3264(7) 0.1575(4) 0.3902(3) 0.0351(18) Uani 1 1 d . . . C92 C 0.3311(7) 0.1126(4) 0.3434(3) 0.0354(18) Uani 1 1 d . . . C93 C 0.3990(7) 0.0616(4) 0.3394(3) 0.0363(18) Uani 1 1 d . . . C94 C 0.4043(7) 0.0211(4) 0.2965(3) 0.0364(18) Uani 1 1 d . . . C95 C 0.3429(6) 0.0272(4) 0.2543(3) 0.0350(18) Uani 1 1 d . . . C96 C 0.2758(8) 0.0777(5) 0.2583(3) 0.041(2) Uani 1 1 d . . . C97 C 0.2707(8) 0.1188(5) 0.3015(3) 0.045(2) Uani 1 1 d . . . C98 C 0.3490(7) -0.0158(4) 0.2064(3) 0.0331(18) Uani 1 1 d . . . C99 C 0.3654(7) 0.3436(4) 0.4200(3) 0.0368(18) Uani 1 1 d . . . C100 C 0.3905(7) 0.3798(4) 0.3840(3) 0.0385(19) Uani 1 1 d . . . C101 C 0.4899(7) 0.4247(5) 0.3924(3) 0.041(2) Uani 1 1 d . . . C102 C 0.5222(7) 0.4506(4) 0.3572(3) 0.040(2) Uani 1 1 d . . . C103 C 0.4572(7) 0.4360(4) 0.3122(3) 0.040(2) Uani 1 1 d . . . C104 C 0.3554(7) 0.3949(4) 0.3044(3) 0.042(2) Uani 1 1 d . . . C105 C 0.3241(7) 0.3676(4) 0.3397(3) 0.041(2) Uani 1 1 d . . . C106 C 0.4975(7) 0.4612(4) 0.2739(3) 0.0361(19) Uani 1 1 d . . . C107 C 0.3934(6) 0.0573(4) 0.1120(3) 0.0292(16) Uani 1 1 d . . . C108 C 0.4150(6) 0.1342(4) 0.1174(3) 0.0349(18) Uani 1 1 d . . . C109 C 0.5128(7) 0.1658(4) 0.1093(4) 0.042(2) Uani 1 1 d . . . C110 C 0.5414(7) 0.2366(4) 0.1202(4) 0.045(2) Uani 1 1 d . . . C111 C 0.4763(7) 0.2814(4) 0.1404(4) 0.042(2) Uani 1 1 d . . . C112 C 0.3781(6) 0.2494(4) 0.1464(3) 0.0368(19) Uani 1 1 d . . . C113 C 0.3488(6) 0.1776(4) 0.1351(3) 0.0338(18) Uani 1 1 d . . . C114 C 0.5141(7) 0.3586(4) 0.1582(4) 0.043(2) Uani 1 1 d . . . C1 C 0.1464(19) 0.3713(14) 0.5301(8) 0.038(4) Uani 0.50 1 d P A 1 C2 C 0.1560(18) 0.4401(12) 0.5472(8) 0.058(4) Uani 0.50 1 d P A 1 H2A H 0.2274 0.4672 0.5564 0.069 Uiso 0.50 1 calc PR A 1 C3 C 0.0694(18) 0.4751(13) 0.5526(8) 0.064(4) Uani 0.50 1 d P A 1 H3A H 0.0838 0.5244 0.5652 0.077 Uiso 0.50 1 calc PR A 1 C4 C -0.034(2) 0.4413(18) 0.5406(10) 0.059(7) Uani 0.50 1 d PD A 1 C5 C -0.0548(17) 0.3662(12) 0.5170(8) 0.059(4) Uani 0.50 1 d P A 1 H5A H -0.1277 0.3416 0.5051 0.071 Uiso 0.50 1 calc PR A 1 C6 C 0.0325(15) 0.3312(11) 0.5121(7) 0.049(3) Uani 0.50 1 d P A 1 H6A H 0.0198 0.2824 0.4975 0.058 Uiso 0.50 1 calc PR A 1 O1 O -0.130(2) 0.4666(17) 0.5411(14) 0.089(4) Uani 0.50 1 d PD A 1 C7 C -0.113(2) 0.5412(14) 0.5639(10) 0.085(6) Uani 0.50 1 d PD A 1 H7A H -0.1845 0.5556 0.5649 0.127 Uiso 0.50 1 calc PR A 1 H7B H -0.0755 0.5672 0.5457 0.127 Uiso 0.50 1 calc PR A 1 H7C H -0.0693 0.5511 0.5964 0.127 Uiso 0.50 1 calc PR A 1 C1B C 0.1241(11) 0.3584(10) 0.5188(5) 0.038(4) Uani 0.50 1 d PG A 2 C2B C 0.0984(12) 0.3831(9) 0.5625(4) 0.058(4) Uani 0.50 1 d PG A 2 H2BA H 0.1433 0.3783 0.5907 0.069 Uiso 0.50 1 calc PR A 2 C3B C 0.0071(13) 0.4147(9) 0.5651(4) 0.064(4) Uani 0.50 1 d PG A 2 H3BA H -0.0104 0.4315 0.5950 0.077 Uiso 0.50 1 calc PR A 2 C4B C -0.0586(12) 0.4217(11) 0.5238(5) 0.059(7) Uani 0.50 1 d PGD A 2 C5B C -0.0329(11) 0.3971(9) 0.4801(4) 0.059(4) Uani 0.50 1 d PG A 2 H5BA H -0.0778 0.4018 0.4519 0.071 Uiso 0.50 1 calc PR A 2 C6B C 0.0584(11) 0.3654(8) 0.4776(4) 0.049(3) Uani 0.50 1 d PG A 2 H6BA H 0.0760 0.3486 0.4477 0.058 Uiso 0.50 1 calc PR A 2 O1B O -0.138(2) 0.4609(19) 0.5328(12) 0.089(4) Uani 0.50 1 d PD A 2 C7B C -0.217(2) 0.4607(14) 0.4901(9) 0.085(6) Uani 0.50 1 d PD A 2 H7BA H -0.2686 0.4915 0.4989 0.127 Uiso 0.50 1 calc PR A 2 H7BB H -0.2572 0.4131 0.4749 0.127 Uiso 0.50 1 calc PR A 2 H7BC H -0.1791 0.4773 0.4679 0.127 Uiso 0.50 1 calc PR A 2 C16 C 0.0866(18) 0.1250(10) 0.4811(9) 0.044(3) Uani 0.50 1 d PG A 1 C17 C 0.009(3) 0.1285(11) 0.4422(8) 0.048(6) Uani 0.50 1 d PG A 1 H17A H 0.0283 0.1552 0.4216 0.057 Uiso 0.50 1 calc PR A 1 C18 C -0.098(2) 0.0931(14) 0.4336(8) 0.054(6) Uani 0.50 1 d PG A 1 H18A H -0.1507 0.0955 0.4070 0.065 Uiso 0.50 1 calc PR A 1 C19 C -0.1261(15) 0.0540(12) 0.4639(9) 0.057(5) Uani 0.50 1 d PG A 1 C20 C -0.0483(15) 0.0505(10) 0.5028(7) 0.087(7) Uani 0.50 1 d PG A 1 H20A H -0.0679 0.0238 0.5234 0.104 Uiso 0.50 1 calc PR A 1 C21 C 0.0580(13) 0.0860(10) 0.5114(7) 0.082(7) Uani 0.50 1 d PG A 1 H21A H 0.1112 0.0836 0.5380 0.098 Uiso 0.50 1 calc PR A 1 O3 O -0.227(5) 0.016(3) 0.458(3) 0.076(10) Uani 0.50 1 d P A 1 C22 C -0.303(3) 0.010(2) 0.4154(15) 0.050(5) Uani 0.50 1 d P A 1 H22A H -0.3718 -0.0182 0.4155 0.076 Uiso 0.50 1 calc PR A 1 H22B H -0.2747 -0.0130 0.3882 0.076 Uiso 0.50 1 calc PR A 1 H22C H -0.3154 0.0563 0.4128 0.076 Uiso 0.50 1 calc PR A 1 C16B C 0.0801(19) 0.1366(10) 0.4847(9) 0.044(3) Uani 0.50 1 d PG A 2 C17B C 0.019(3) 0.1041(12) 0.4390(7) 0.048(6) Uani 0.50 1 d PG A 2 H17B H 0.0499 0.1046 0.4123 0.057 Uiso 0.50 1 calc PR A 2 C18B C -0.088(2) 0.0708(13) 0.4322(6) 0.054(6) Uani 0.50 1 d PG A 2 H18B H -0.1302 0.0486 0.4009 0.065 Uiso 0.50 1 calc PR A 2 C19B C -0.1339(15) 0.0699(12) 0.4712(9) 0.057(5) Uani 0.50 1 d PG A 2 C20B C -0.0725(14) 0.1024(11) 0.5169(7) 0.087(7) Uani 0.50 1 d PG A 2 H20B H -0.1036 0.1018 0.5436 0.104 Uiso 0.50 1 calc PR A 2 C21B C 0.0345(14) 0.1357(10) 0.5237(7) 0.082(7) Uani 0.50 1 d PG A 2 H21B H 0.0765 0.1579 0.5550 0.098 Uiso 0.50 1 calc PR A 2 O3B O -0.242(5) 0.037(3) 0.469(3) 0.076(10) Uani 0.50 1 d P A 2 C22B C -0.319(3) 0.024(2) 0.4294(14) 0.050(5) Uani 0.50 1 d P A 2 H22D H -0.3875 0.0016 0.4339 0.076 Uiso 0.50 1 calc PR A 2 H22E H -0.2966 -0.0062 0.4031 0.076 Uiso 0.50 1 calc PR A 2 H22F H -0.3289 0.0686 0.4218 0.076 Uiso 0.50 1 calc PR A 2 C69 C 0.810(2) 0.615(2) 0.2851(10) 0.043(6) Uani 0.50 1 d P B 1 C70 C 0.8412(19) 0.6091(16) 0.3286(9) 0.079(6) Uani 0.50 1 d P B 1 H70A H 0.7892 0.5892 0.3431 0.095 Uiso 0.50 1 calc PR B 1 C71 C 0.953(2) 0.6316(19) 0.3544(9) 0.103(8) Uani 0.50 1 d P B 1 H71A H 0.9749 0.6252 0.3853 0.124 Uiso 0.50 1 calc PR B 1 C72 C 1.0306(13) 0.6627(12) 0.3345(10) 0.063(5) Uani 0.50 1 d PD B 1 C73 C 0.999(2) 0.670(2) 0.2916(13) 0.059(6) Uani 0.50 1 d P B 1 H73A H 1.0491 0.6922 0.2776 0.071 Uiso 0.50 1 calc PR B 1 C74 C 0.892(3) 0.644(2) 0.2664(12) 0.053(9) Uani 0.50 1 d P B 1 H74A H 0.8730 0.6459 0.2342 0.064 Uiso 0.50 1 calc PR B 1 O10 O 1.1337(13) 0.6852(11) 0.3620(8) 0.096(5) Uani 0.50 1 d PD B 1 C75 C 1.204(3) 0.730(3) 0.344(2) 0.097(13) Uani 0.50 1 d PD B 1 H75A H 1.2766 0.7442 0.3654 0.145 Uiso 0.50 1 calc PR B 1 H75B H 1.1725 0.7720 0.3416 0.145 Uiso 0.50 1 calc PR B 1 H75C H 1.2109 0.7051 0.3122 0.145 Uiso 0.50 1 calc PR B 1 C69B C 0.8059(16) 0.6315(18) 0.2854(8) 0.043(6) Uani 0.50 1 d PG B 2 C70B C 0.8112(11) 0.6708(13) 0.3313(7) 0.079(6) Uani 0.50 1 d PG B 2 H70B H 0.7462 0.6743 0.3427 0.095 Uiso 0.50 1 calc PR B 2 C71B C 0.9116(13) 0.7051(11) 0.3607(5) 0.103(8) Uani 0.50 1 d PG B 2 H71B H 0.9153 0.7320 0.3921 0.124 Uiso 0.50 1 calc PR B 2 C72B C 1.0067(10) 0.7001(11) 0.3441(7) 0.063(5) Uani 0.50 1 d PGD B 2 C73B C 1.0014(17) 0.6607(18) 0.2982(9) 0.059(6) Uani 0.50 1 d PG B 2 H73B H 1.0664 0.6573 0.2868 0.071 Uiso 0.50 1 calc PR B 2 C74B C 0.901(2) 0.626(2) 0.2688(8) 0.053(9) Uani 0.50 1 d PG B 2 H74B H 0.8974 0.5995 0.2374 0.064 Uiso 0.50 1 calc PR B 2 O10B O 1.1012(13) 0.7348(11) 0.3759(7) 0.096(5) Uani 0.50 1 d PD B 2 C75B C 1.205(3) 0.728(3) 0.3626(19) 0.097(13) Uani 0.50 1 d PD B 2 H75D H 1.2651 0.7552 0.3890 0.145 Uiso 0.50 1 calc PR B 2 H75E H 1.2072 0.7457 0.3345 0.145 Uiso 0.50 1 calc PR B 2 H75F H 1.2130 0.6788 0.3551 0.145 Uiso 0.50 1 calc PR B 2 C15S C 0.8714(19) 0.7983(16) 0.3684(16) 0.108(15) Uiso 0.368(13) 1 d PD C 3 Cl9 Cl 0.9744(13) 0.8635(8) 0.3629(5) 0.129(6) Uiso 0.368(13) 1 d PD C 3 Cl10 Cl 0.7649(18) 0.8404(17) 0.3444(11) 0.194(11) Uiso 0.368(13) 1 d PD C 3 C15B C 0.768(3) 0.866(4) 0.339(3) 0.16(4) Uiso 0.332(13) 1 d PD C 4 Cl9B Cl 0.911(2) 0.8992(15) 0.3492(10) 0.207(12) Uiso 0.332(13) 1 d PD C 4 Cl0B Cl 0.7443(17) 0.7989(12) 0.3677(8) 0.165(9) Uiso 0.332(13) 1 d PD C 4 O1S O 0.0803(5) -0.0629(3) 0.0873(2) 0.0443(14) Uiso 1 1 d . . . C1S C -0.0029(10) -0.0156(7) 0.1544(5) 0.073(3) Uiso 1 1 d . . . C2S C 0.0468(8) -0.0009(5) 0.1140(4) 0.051(2) Uiso 1 1 d . . . O3S O 0.6097(12) 0.2598(7) 0.5038(5) 0.071(3) Uiso 0.613(14) 1 d PD D 1 C5S C 0.784(3) 0.213(2) 0.5078(14) 0.169(13) Uiso 0.613(14) 1 d PD D 1 C6S C 0.6827(19) 0.2296(14) 0.4774(8) 0.094(6) Uiso 0.613(14) 1 d PD D 1 O3SB O 0.644(2) 0.2531(12) 0.4863(9) 0.071(3) Uiso 0.387(14) 1 d PD D 2 C5SB C 0.804(5) 0.205(3) 0.537(3) 0.169(13) Uiso 0.387(14) 1 d PD D 2 C6SB C 0.712(3) 0.250(2) 0.5297(10) 0.094(6) Uiso 0.387(14) 1 d PD D 2 C12S C 1.0311(18) 0.259(2) 0.3432(6) 0.108(8) Uiso 0.466(8) 1 d PD E 1 Cl3 Cl 0.9506(16) 0.2407(11) 0.3832(5) 0.200(6) Uiso 0.466(8) 1 d PD E 1 Cl4 Cl 0.9487(14) 0.2224(9) 0.2846(5) 0.189(5) Uiso 0.466(8) 1 d PD E 1 C12B C 1.024(4) 0.2321(16) 0.3349(15) 0.108(8) Uiso 0.334(8) 1 d PD E 2 Cl3B Cl 0.981(2) 0.2799(16) 0.3845(9) 0.200(6) Uiso 0.334(8) 1 d PD E 2 Cl4B Cl 0.9481(19) 0.1466(12) 0.3075(9) 0.189(5) Uiso 0.334(8) 1 d PD E 2 C16S C 0.9344(17) 0.0538(8) 0.299(2) 0.21(2) Uiso 0.50 1 d PD F 3 Cl11 Cl 0.7980(8) 0.0134(7) 0.2959(5) 0.163(4) Uiso 0.50 1 d PD F 3 Cl12 Cl 1.0162(7) -0.0121(6) 0.2874(4) 0.128(3) Uiso 0.50 1 d PD F 3 C13S C 0.6785(19) 0.1004(7) 0.2085(8) 0.122(8) Uiso 0.735(10) 1 d PD G 1 Cl5 Cl 0.7355(7) 0.0349(4) 0.1736(3) 0.137(2) Uiso 0.735(10) 1 d PD G 1 Cl6 Cl 0.7276(12) 0.1840(5) 0.2005(5) 0.235(5) Uiso 0.735(10) 1 d PD G 1 C13B C 0.724(5) 0.0937(15) 0.2402(18) 0.122(8) Uiso 0.265(10) 1 d PD G 2 Cl5B Cl 0.7361(18) 0.0174(11) 0.1970(10) 0.137(2) Uiso 0.265(10) 1 d PD G 2 Cl6B Cl 0.797(3) 0.1673(12) 0.2272(15) 0.235(5) Uiso 0.265(10) 1 d PD G 2 C14S C 0.3496(15) 0.3241(13) 0.0189(12) 0.066(8) Uiso 0.355(5) 1 d PD H 1 Cl7 Cl 0.2444(9) 0.2846(7) 0.0415(6) 0.099(3) Uiso 0.355(5) 1 d PD H 1 Cl8 Cl 0.4596(8) 0.2765(6) 0.0232(4) 0.088(3) Uiso 0.355(5) 1 d PD H 1 C14B C 0.340(4) 0.282(3) 0.0075(16) 0.066(8) Uiso 0.145(5) 1 d PD H 2 Cl7B Cl 0.227(2) 0.2649(17) 0.0336(14) 0.099(3) Uiso 0.145(5) 1 d PD H 2 Cl8B Cl 0.4298(18) 0.3581(13) 0.0459(9) 0.088(3) Uiso 0.145(5) 1 d PD H 2 O4S O 0.8195(19) 0.4560(11) 0.2625(8) 0.100(4) Uiso 0.608(18) 1 d PD I 1 C7S C 0.965(3) 0.379(3) 0.2747(19) 0.207(17) Uiso 0.608(18) 1 d PD I 1 C8S C 0.847(3) 0.3927(14) 0.2709(14) 0.152(11) Uiso 0.608(18) 1 d PD I 1 O4SB O 0.844(3) 0.4424(17) 0.2686(13) 0.100(4) Uiso 0.392(18) 1 d PD I 2 C7SB C 0.837(6) 0.407(4) 0.341(3) 0.207(17) Uiso 0.392(18) 1 d PD I 2 C8SB C 0.871(5) 0.467(3) 0.3193(13) 0.152(11) Uiso 0.392(18) 1 d PD I 2 O2S O 0.4705(16) 0.2337(10) 0.2616(6) 0.085(5) Uiso 0.50 1 d PD J 1 C4S C 0.508(2) 0.2414(17) 0.3109(7) 0.102(9) Uiso 0.50 1 d PD J 1 C3S C 0.621(4) 0.286(4) 0.3346(15) 0.29(4) Uiso 0.50 1 d PD J 1 O11S O 0.6490(15) 0.1704(10) 0.3509(7) 0.070(3) Uiso 0.438(4) 1 d P K 2 O12S O 0.707(3) 0.329(2) 0.3914(14) 0.070(3) Uiso 0.206(12) 1 d P L 3 O13S O 0.533(2) 0.2530(12) 0.2589(8) 0.070(3) Uiso 0.357(12) 1 d P M 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.0310(4) 0.0364(4) 0.0311(4) 0.0087(3) 0.0111(3) 0.0057(3) Mo2 0.0319(4) 0.0319(4) 0.0269(4) 0.0058(3) 0.0099(3) 0.0060(3) Mo3 0.0272(3) 0.0230(3) 0.0282(3) 0.0059(3) 0.0077(3) 0.0060(2) Mo4 0.0283(3) 0.0220(3) 0.0299(4) 0.0055(3) 0.0066(3) 0.0070(2) Mo6 0.0249(3) 0.0340(4) 0.0532(5) 0.0243(3) 0.0066(3) 0.0033(3) Mo5 0.0256(3) 0.0250(3) 0.0534(5) 0.0206(3) 0.0063(3) 0.0033(3) F1 0.062(3) 0.055(3) 0.030(3) 0.007(2) 0.003(2) 0.027(3) F2 0.064(3) 0.055(3) 0.040(3) 0.004(2) 0.004(3) 0.035(3) F3 0.105(5) 0.064(4) 0.032(3) 0.007(3) 0.004(3) 0.054(4) F4 0.115(5) 0.084(4) 0.037(3) 0.010(3) 0.013(3) 0.071(4) F5 0.053(3) 0.067(4) 0.047(3) 0.017(3) 0.001(3) -0.014(3) F6 0.044(3) 0.075(4) 0.058(4) 0.037(3) 0.003(3) -0.017(3) F7 0.042(3) 0.071(4) 0.056(3) 0.037(3) -0.003(3) -0.011(3) F8 0.047(3) 0.050(3) 0.058(3) 0.018(3) 0.006(3) -0.014(2) F9 0.055(3) 0.041(3) 0.086(4) 0.024(3) 0.045(3) 0.016(2) F10 0.054(3) 0.046(3) 0.117(5) 0.039(3) 0.050(3) 0.009(3) F11 0.040(3) 0.024(2) 0.095(4) 0.013(3) 0.032(3) 0.010(2) F12 0.031(2) 0.028(2) 0.075(4) 0.012(2) 0.024(2) 0.0015(19) O2 0.075(6) 0.115(8) 0.073(6) -0.008(6) -0.018(5) 0.012(5) O4 0.060(5) 0.097(7) 0.146(9) 0.082(7) -0.019(5) -0.001(5) O5 0.062(4) 0.048(4) 0.073(5) 0.001(4) 0.018(4) -0.021(3) O6 0.049(4) 0.093(6) 0.096(6) 0.045(5) 0.022(4) 0.035(4) O7 0.064(4) 0.061(4) 0.041(4) 0.009(3) -0.008(3) -0.011(4) O8 0.031(3) 0.097(6) 0.058(4) 0.040(4) 0.018(3) 0.025(3) O9 0.057(4) 0.047(4) 0.077(5) 0.020(4) 0.015(4) 0.022(3) O12 0.029(3) 0.050(4) 0.108(6) 0.026(4) 0.013(4) 0.005(3) O11 0.113(7) 0.094(6) 0.055(5) 0.000(5) -0.026(5) 0.064(6) O13 0.037(3) 0.040(3) 0.033(3) 0.008(3) 0.007(2) 0.004(3) O14 0.033(3) 0.035(3) 0.031(3) 0.006(2) 0.007(2) 0.008(2) O15 0.033(3) 0.028(3) 0.028(3) 0.005(2) 0.009(2) 0.008(2) O16 0.039(3) 0.034(3) 0.025(3) 0.001(2) 0.003(2) 0.008(2) O17 0.036(3) 0.048(4) 0.054(4) 0.023(3) 0.018(3) 0.015(3) O18 0.031(3) 0.043(3) 0.039(3) 0.015(3) 0.008(3) 0.008(2) O20 0.032(3) 0.046(3) 0.052(4) 0.029(3) 0.011(3) 0.009(3) O19 0.031(3) 0.037(3) 0.050(4) 0.026(3) 0.012(3) 0.007(2) O21 0.030(3) 0.029(3) 0.033(3) 0.013(2) 0.007(2) 0.009(2) O22 0.030(3) 0.026(3) 0.044(3) 0.011(2) 0.009(2) 0.007(2) O24 0.029(3) 0.032(3) 0.078(5) 0.028(3) 0.012(3) 0.007(2) O23 0.027(3) 0.026(3) 0.070(4) 0.023(3) 0.007(3) 0.002(2) N1 0.042(4) 0.037(4) 0.041(4) 0.000(3) 0.018(3) 0.011(3) N2 0.036(4) 0.036(4) 0.030(4) 0.003(3) 0.007(3) 0.003(3) N3 0.040(4) 0.039(4) 0.035(4) 0.010(3) 0.011(3) 0.000(3) N4 0.042(4) 0.033(4) 0.033(4) 0.009(3) 0.011(3) 0.006(3) N5 0.031(3) 0.026(3) 0.029(3) 0.005(3) 0.008(3) 0.002(3) N6 0.031(3) 0.025(3) 0.033(4) 0.003(3) 0.008(3) 0.007(3) N7 0.029(3) 0.026(3) 0.029(3) 0.002(3) 0.009(3) 0.005(3) N8 0.025(3) 0.029(3) 0.031(3) 0.007(3) 0.008(3) 0.007(3) N10 0.032(4) 0.037(4) 0.045(4) 0.014(3) 0.004(3) -0.002(3) N9 0.037(4) 0.025(3) 0.045(4) 0.017(3) 0.011(3) 0.004(3) N12 0.026(3) 0.028(3) 0.051(4) 0.019(3) 0.009(3) 0.004(3) N11 0.036(4) 0.022(3) 0.044(4) 0.016(3) 0.001(3) 0.006(3) C8 0.043(5) 0.044(5) 0.047(5) 0.005(4) 0.021(4) 0.006(4) C9 0.044(5) 0.037(5) 0.039(5) 0.005(4) 0.012(4) 0.004(4) C10 0.048(5) 0.045(5) 0.043(5) 0.006(4) 0.014(4) 0.009(4) C11 0.079(8) 0.061(7) 0.034(5) 0.007(5) 0.008(5) 0.027(6) C12 0.044(6) 0.060(7) 0.060(7) -0.006(5) -0.001(5) 0.003(5) C13 0.045(6) 0.094(9) 0.063(8) 0.004(6) 0.016(5) -0.002(6) C14 0.052(6) 0.065(7) 0.037(5) -0.001(5) 0.014(4) -0.006(5) C15 0.063(9) 0.132(14) 0.111(14) 0.001(11) -0.005(9) 0.019(9) C23 0.046(5) 0.039(5) 0.036(5) 0.013(4) 0.007(4) -0.001(4) C24 0.044(5) 0.039(5) 0.056(6) 0.024(4) 0.014(4) 0.002(4) C25 0.088(9) 0.101(10) 0.065(7) 0.047(7) 0.037(7) 0.054(8) C26 0.089(9) 0.146(14) 0.120(12) 0.102(11) 0.062(9) 0.075(9) C27 0.045(6) 0.066(8) 0.111(11) 0.055(8) -0.002(6) -0.007(5) C28 0.104(10) 0.046(6) 0.071(8) 0.015(6) -0.033(7) -0.003(7) C29 0.087(8) 0.042(6) 0.058(7) 0.009(5) -0.014(6) 0.006(5) C30 0.079(10) 0.26(3) 0.24(2) 0.20(2) 0.068(13) 0.092(14) C31 0.043(5) 0.031(4) 0.034(4) 0.014(3) 0.011(4) 0.002(3) C32 0.047(5) 0.032(5) 0.055(6) 0.013(4) 0.018(4) 0.000(4) C33 0.067(7) 0.027(5) 0.061(6) 0.008(4) 0.012(5) -0.012(4) C34 0.042(5) 0.045(5) 0.053(6) 0.016(5) 0.012(4) -0.010(4) C35 0.040(5) 0.045(5) 0.056(6) 0.018(5) 0.017(4) 0.002(4) C36 0.044(5) 0.031(4) 0.040(5) 0.008(4) 0.016(4) 0.009(4) C37 0.082(9) 0.079(9) 0.091(10) -0.005(8) 0.023(8) -0.025(7) C38 0.044(5) 0.028(4) 0.034(4) 0.009(3) 0.015(4) 0.008(3) C39 0.041(4) 0.024(4) 0.039(5) 0.012(3) 0.012(4) 0.008(3) C40 0.047(5) 0.040(5) 0.050(6) 0.014(4) 0.011(4) 0.018(4) C41 0.047(5) 0.049(6) 0.058(6) 0.018(5) 0.004(5) 0.010(4) C42 0.046(5) 0.056(6) 0.065(6) 0.034(5) 0.027(5) 0.024(5) C43 0.053(6) 0.034(5) 0.101(9) 0.029(5) 0.031(6) 0.021(4) C44 0.038(5) 0.033(5) 0.076(7) 0.018(5) 0.022(5) 0.015(4) C45 0.050(7) 0.128(13) 0.111(12) 0.023(10) 0.005(7) 0.038(8) C46 0.029(4) 0.027(4) 0.038(4) 0.004(3) 0.012(3) 0.009(3) C47 0.033(4) 0.041(5) 0.042(5) 0.012(4) 0.012(4) 0.007(4) C48 0.036(4) 0.046(5) 0.039(5) 0.014(4) 0.014(4) 0.009(4) C49 0.042(5) 0.041(5) 0.036(5) 0.003(4) 0.004(4) 0.005(4) C50 0.050(5) 0.043(5) 0.053(6) 0.015(5) 0.009(5) -0.009(4) C51 0.050(5) 0.032(4) 0.031(4) 0.007(4) 0.010(4) 0.001(4) C52 0.052(6) 0.085(8) 0.045(6) 0.004(6) 0.003(5) 0.000(6) C53 0.035(4) 0.031(4) 0.028(4) 0.006(3) 0.012(3) 0.011(3) C54 0.029(4) 0.042(5) 0.030(4) 0.006(4) 0.003(3) 0.008(3) C55 0.033(4) 0.037(5) 0.060(6) 0.024(4) 0.014(4) 0.010(4) C56 0.028(4) 0.040(5) 0.050(5) 0.017(4) 0.010(4) 0.004(3) C57 0.034(4) 0.063(6) 0.033(5) 0.016(4) 0.011(4) 0.018(4) C58 0.053(7) 0.152(13) 0.111(10) 0.100(10) 0.044(7) 0.064(8) C59 0.056(6) 0.111(10) 0.082(8) 0.065(8) 0.035(6) 0.040(7) C60 0.029(4) 0.068(6) 0.050(6) 0.022(5) 0.012(4) 0.006(4) C68 0.044(5) 0.031(4) 0.034(5) 0.007(4) 0.009(4) -0.002(4) C61 0.045(5) 0.033(4) 0.038(5) 0.019(4) 0.014(4) 0.007(4) C62 0.041(5) 0.037(5) 0.066(6) 0.015(5) 0.009(5) 0.006(4) C63 0.039(5) 0.044(5) 0.078(7) 0.018(5) 0.004(5) 0.008(4) C64 0.051(5) 0.037(5) 0.050(5) 0.018(4) 0.017(4) 0.016(4) C65 0.061(6) 0.027(4) 0.056(6) 0.013(4) 0.025(5) 0.009(4) C66 0.044(5) 0.038(5) 0.056(6) 0.014(4) 0.020(4) 0.003(4) C67 0.070(7) 0.054(6) 0.080(8) 0.023(6) 0.017(6) 0.031(6) C84 0.027(4) 0.029(4) 0.055(5) 0.018(4) 0.007(4) 0.007(3) C85 0.040(5) 0.033(5) 0.065(6) 0.022(4) 0.008(4) 0.007(4) C86 0.038(5) 0.040(5) 0.078(7) 0.028(5) 0.010(5) -0.003(4) C87 0.028(4) 0.038(5) 0.065(6) 0.016(4) 0.004(4) 0.003(4) C88 0.039(5) 0.030(4) 0.071(7) 0.018(4) 0.003(4) 0.007(4) C89 0.032(4) 0.031(4) 0.052(5) 0.018(4) 0.005(4) 0.002(3) C90 0.035(5) 0.056(7) 0.137(12) 0.025(7) 0.014(6) 0.016(5) C83 0.033(4) 0.026(4) 0.049(5) 0.015(4) 0.005(4) 0.001(3) C76 0.043(5) 0.015(4) 0.051(5) 0.004(3) -0.004(4) 0.007(3) C77 0.051(6) 0.057(6) 0.070(7) 0.027(6) 0.006(5) 0.013(5) C78 0.054(6) 0.063(7) 0.074(8) 0.010(6) -0.013(6) 0.021(5) C79 0.075(8) 0.062(7) 0.049(6) -0.001(5) -0.012(6) 0.045(6) C80 0.103(10) 0.079(8) 0.042(6) 0.023(6) 0.010(6) 0.052(7) C81 0.063(6) 0.066(7) 0.056(6) 0.027(5) 0.018(5) 0.035(5) C82 0.179(17) 0.148(15) 0.038(7) 0.015(8) -0.001(9) 0.118(14) C91 0.042(5) 0.035(4) 0.028(4) 0.005(3) 0.011(4) 0.010(4) C92 0.044(5) 0.032(4) 0.028(4) 0.003(3) 0.011(4) 0.005(4) C93 0.042(5) 0.034(4) 0.029(4) 0.006(3) 0.004(4) 0.005(4) C94 0.038(4) 0.033(4) 0.037(5) 0.005(4) 0.007(4) 0.013(4) C95 0.036(4) 0.038(4) 0.035(4) 0.011(4) 0.011(4) 0.009(4) C96 0.059(6) 0.041(5) 0.026(4) 0.006(4) 0.008(4) 0.023(4) C97 0.060(6) 0.045(5) 0.034(5) 0.010(4) 0.010(4) 0.030(4) C98 0.041(5) 0.025(4) 0.035(4) 0.010(3) 0.008(4) 0.011(3) C99 0.037(5) 0.041(5) 0.034(5) 0.010(4) 0.013(4) 0.008(4) C100 0.040(5) 0.031(4) 0.048(5) 0.013(4) 0.014(4) 0.007(4) C101 0.038(5) 0.040(5) 0.038(5) 0.008(4) 0.003(4) 0.001(4) C102 0.034(4) 0.031(4) 0.055(6) 0.015(4) 0.009(4) 0.001(3) C103 0.042(5) 0.030(4) 0.053(6) 0.019(4) 0.015(4) 0.007(4) C104 0.042(5) 0.035(5) 0.047(5) 0.018(4) 0.002(4) -0.001(4) C105 0.032(4) 0.036(5) 0.055(6) 0.019(4) 0.004(4) -0.003(4) C106 0.037(4) 0.027(4) 0.050(5) 0.020(4) 0.011(4) 0.004(3) C107 0.028(4) 0.029(4) 0.033(4) 0.008(3) 0.011(3) 0.007(3) C108 0.035(4) 0.030(4) 0.044(5) 0.017(4) 0.010(4) 0.007(3) C109 0.039(5) 0.036(5) 0.065(6) 0.022(4) 0.027(4) 0.016(4) C110 0.037(5) 0.032(4) 0.074(7) 0.023(4) 0.023(5) 0.006(4) C111 0.033(4) 0.037(5) 0.066(6) 0.030(4) 0.014(4) 0.010(4) C112 0.028(4) 0.027(4) 0.059(6) 0.016(4) 0.013(4) 0.009(3) C113 0.028(4) 0.027(4) 0.050(5) 0.016(4) 0.011(4) 0.006(3) C114 0.030(4) 0.035(5) 0.076(7) 0.033(5) 0.017(4) 0.007(4) C1 0.031(8) 0.045(9) 0.032(9) 0.001(8) 0.001(8) 0.002(8) C2 0.061(9) 0.066(10) 0.054(9) 0.021(7) 0.017(7) 0.023(8) C3 0.062(10) 0.082(11) 0.066(10) 0.024(9) 0.035(8) 0.041(9) C4 0.065(11) 0.091(18) 0.046(16) 0.035(15) 0.035(12) 0.047(13) C5 0.049(8) 0.067(10) 0.066(10) 0.024(8) 0.012(7) 0.022(7) C6 0.041(7) 0.055(8) 0.049(8) 0.008(6) 0.017(6) 0.005(6) O1 0.079(7) 0.119(9) 0.112(12) 0.059(8) 0.059(7) 0.066(7) C7 0.104(14) 0.088(13) 0.083(13) 0.016(10) 0.050(11) 0.067(12) C1B 0.031(8) 0.045(9) 0.032(9) 0.001(8) 0.001(8) 0.002(8) C2B 0.061(9) 0.066(10) 0.054(9) 0.021(7) 0.017(7) 0.023(8) C3B 0.062(10) 0.082(11) 0.066(10) 0.024(9) 0.035(8) 0.041(9) C4B 0.065(11) 0.091(18) 0.046(16) 0.035(15) 0.035(12) 0.047(13) C5B 0.049(8) 0.067(10) 0.066(10) 0.024(8) 0.012(7) 0.022(7) C6B 0.041(7) 0.055(8) 0.049(8) 0.008(6) 0.017(6) 0.005(6) O1B 0.079(7) 0.119(9) 0.112(12) 0.059(8) 0.059(7) 0.066(7) C7B 0.104(14) 0.088(13) 0.083(13) 0.016(10) 0.050(11) 0.067(12) C16 0.039(5) 0.046(8) 0.048(7) 0.016(6) 0.012(5) 0.000(5) C17 0.044(8) 0.044(17) 0.059(8) 0.021(10) 0.016(6) 0.004(11) C18 0.042(7) 0.051(18) 0.071(8) 0.025(9) 0.005(6) 0.004(10) C19 0.040(6) 0.059(12) 0.070(10) 0.025(9) 0.009(6) -0.009(6) C20 0.070(12) 0.109(18) 0.081(14) 0.016(13) 0.045(10) -0.012(12) C21 0.061(11) 0.12(2) 0.056(12) 0.021(13) 0.024(8) -0.025(13) O3 0.031(15) 0.09(3) 0.11(3) 0.04(2) 0.027(11) 0.000(14) C22 0.024(11) 0.064(16) 0.07(2) 0.007(14) 0.028(10) 0.016(9) C16B 0.039(5) 0.046(8) 0.048(7) 0.016(6) 0.012(5) 0.000(5) C17B 0.044(8) 0.044(17) 0.059(8) 0.021(10) 0.016(6) 0.004(11) C18B 0.042(7) 0.051(18) 0.071(8) 0.025(9) 0.005(6) 0.004(10) C19B 0.040(6) 0.059(12) 0.070(10) 0.025(9) 0.009(6) -0.009(6) C20B 0.070(12) 0.109(18) 0.081(14) 0.016(13) 0.045(10) -0.012(12) C21B 0.061(11) 0.12(2) 0.056(12) 0.021(13) 0.024(8) -0.025(13) O3B 0.031(15) 0.09(3) 0.11(3) 0.04(2) 0.027(11) 0.000(14) C22B 0.024(11) 0.064(16) 0.07(2) 0.007(14) 0.028(10) 0.016(9) C69 0.045(5) 0.036(16) 0.047(6) 0.019(6) 0.004(4) -0.008(6) C70 0.049(9) 0.116(17) 0.052(9) 0.006(12) 0.002(8) -0.014(10) C71 0.082(14) 0.14(2) 0.047(10) -0.021(12) -0.009(9) 0.007(13) C72 0.029(8) 0.057(12) 0.084(13) -0.001(11) 0.001(8) -0.005(8) C73 0.035(5) 0.065(11) 0.072(11) 0.018(9) 0.003(6) 0.002(5) C74 0.036(7) 0.06(2) 0.064(7) 0.007(9) 0.012(6) 0.010(9) O10 0.055(8) 0.094(12) 0.114(12) 0.019(10) -0.022(7) -0.006(7) C75 0.053(8) 0.098(12) 0.12(4) 0.05(2) -0.030(15) -0.022(8) C69B 0.045(5) 0.036(16) 0.047(6) 0.019(6) 0.004(4) -0.008(6) C70B 0.049(9) 0.116(17) 0.052(9) 0.006(12) 0.002(8) -0.014(10) C71B 0.082(14) 0.14(2) 0.047(10) -0.021(12) -0.009(9) 0.007(13) C72B 0.029(8) 0.057(12) 0.084(13) -0.001(11) 0.001(8) -0.005(8) C73B 0.035(5) 0.065(11) 0.072(11) 0.018(9) 0.003(6) 0.002(5) C74B 0.036(7) 0.06(2) 0.064(7) 0.007(9) 0.012(6) 0.010(9) O10B 0.055(8) 0.094(12) 0.114(12) 0.019(10) -0.022(7) -0.006(7) C75B 0.053(8) 0.098(12) 0.12(4) 0.05(2) -0.030(15) -0.022(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1 N1 2.107(7) . ? Mo1 N3 2.115(7) . ? Mo1 Mo2 2.1150(12) . ? Mo1 O13 2.145(6) . ? Mo1 O17 2.147(6) . ? Mo2 N2 2.101(7) . ? Mo2 N4 2.115(7) . ? Mo2 O18 2.147(6) . ? Mo2 O14 2.153(5) . ? Mo3 Mo4 2.1191(12) . ? Mo3 N7 2.128(6) . ? Mo3 N5 2.136(6) . ? Mo3 O15 2.147(5) . ? Mo3 O21 2.190(5) . ? Mo4 N8 2.086(6) . ? Mo4 N6 2.100(6) . ? Mo4 O22 2.114(5) . ? Mo4 O16 2.134(5) . ? Mo6 N10 2.109(7) . ? Mo6 N12 2.110(7) . ? Mo6 Mo5 2.1106(11) . ? Mo6 O24 2.151(6) . ? Mo6 O20 2.152(6) . ? Mo5 N9 2.107(7) . ? Mo5 N11 2.114(7) . ? Mo5 O23 2.133(6) . ? Mo5 O19 2.147(5) . ? F1 C93 1.338(9) . ? F2 C94 1.357(9) . ? F3 C96 1.336(9) . ? F4 C97 1.348(10) . ? F5 C101 1.330(10) . ? F6 C105 1.348(9) . ? F7 C104 1.341(10) . ? F8 C102 1.348(9) . ? F9 C109 1.343(9) . ? F10 C110 1.342(9) . ? F11 C112 1.357(9) . ? F12 C113 1.347(9) . ? O2 C15 1.373(19) . ? O2 C12 1.400(13) . ? O4 C27 1.387(9) . ? O4 C30 1.42(2) . ? O5 C34 1.384(11) . ? O5 C37 1.399(14) . ? O6 C42 1.382(11) . ? O6 C45 1.411(16) . ? O7 C49 1.385(10) . ? O7 C52 1.397(12) . ? O8 C57 1.393(10) . ? O8 C60 1.409(11) . ? O9 C64 1.385(11) . ? O9 C67 1.419(12) . ? O12 C87 1.365(10) . ? O12 C90 1.432(12) . ? O11 C79 1.387(12) . ? O11 C82 1.45(2) . ? O13 C91 1.270(10) . ? O14 C91 1.260(10) . ? O15 C98 1.253(9) . ? O16 C98 1.273(9) . ? O17 C99 1.278(10) . ? O18 C99 1.264(10) . ? O20 C106 1.266(10) . ? O19 C106 1.260(9) . ? O21 C107 1.254(9) . ? O22 C107 1.289(9) . ? O24 C114 1.255(10) . ? O23 C114 1.275(9) . ? N1 C8 1.326(12) . ? N1 C1 1.42(2) . ? N1 C1B 1.478(12) . ? N2 C8 1.314(11) . ? N2 C9 1.431(11) . ? N3 C23 1.328(11) . ? N3 C16 1.46(2) . ? N3 C16B 1.47(2) . ? N4 C23 1.319(11) . ? N4 C24 1.445(8) . ? N5 C38 1.309(10) . ? N5 C31 1.446(10) . ? N6 C38 1.324(10) . ? N6 C39 1.420(10) . ? N7 C53 1.335(9) . ? N7 C46 1.438(10) . ? N8 C53 1.330(10) . ? N8 C54 1.433(10) . ? N10 C68 1.317(11) . ? N10 C69 1.43(3) . ? N10 C69B 1.441(14) . ? N9 C68 1.321(10) . ? N9 C61 1.439(10) . ? N12 C83 1.320(10) . ? N12 C84 1.435(10) . ? N11 C83 1.343(10) . ? N11 C76 1.430(10) . ? C9 C10 1.369(13) . ? C9 C14 1.392(13) . ? C10 C11 1.384(14) . ? C11 C12 1.374(16) . ? C12 C13 1.380(16) . ? C13 C14 1.396(14) . ? C24 C25 1.3900 . ? C24 C29 1.3900 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C31 C32 1.375(12) . ? C31 C36 1.412(12) . ? C32 C33 1.416(12) . ? C33 C34 1.379(14) . ? C34 C35 1.369(13) . ? C35 C36 1.369(12) . ? C39 C44 1.383(11) . ? C39 C40 1.396(12) . ? C40 C41 1.402(12) . ? C41 C42 1.387(14) . ? C42 C43 1.391(15) . ? C43 C44 1.387(13) . ? C46 C47 1.385(11) . ? C46 C51 1.386(11) . ? C47 C48 1.379(12) . ? C48 C49 1.383(12) . ? C49 C50 1.396(13) . ? C50 C51 1.377(12) . ? C54 C55 1.376(12) . ? C54 C59 1.383(12) . ? C55 C56 1.401(11) . ? C56 C57 1.359(11) . ? C57 C58 1.352(14) . ? C58 C59 1.399(14) . ? C61 C62 1.390(12) . ? C61 C66 1.399(12) . ? C62 C63 1.389(13) . ? C63 C64 1.383(13) . ? C64 C65 1.376(13) . ? C65 C66 1.383(13) . ? C84 C89 1.383(11) . ? C84 C85 1.399(11) . ? C85 C86 1.381(13) . ? C86 C87 1.390(12) . ? C87 C88 1.382(12) . ? C88 C89 1.394(12) . ? C76 C81 1.376(13) . ? C76 C77 1.395(13) . ? C77 C78 1.384(14) . ? C78 C79 1.396(18) . ? C79 C80 1.349(17) . ? C80 C81 1.390(14) . ? C91 C92 1.483(11) . ? C92 C97 1.372(12) . ? C92 C93 1.411(12) . ? C93 C94 1.358(12) . ? C94 C95 1.385(11) . ? C95 C96 1.396(11) . ? C95 C98 1.500(11) . ? C96 C97 1.368(12) . ? C99 C100 1.485(11) . ? C100 C105 1.369(12) . ? C100 C101 1.396(12) . ? C101 C102 1.377(12) . ? C102 C103 1.374(13) . ? C103 C104 1.389(12) . ? C103 C106 1.497(11) . ? C104 C105 1.389(12) . ? C107 C108 1.495(10) . ? C108 C113 1.365(11) . ? C108 C109 1.408(11) . ? C109 C110 1.362(12) . ? C110 C111 1.400(12) . ? C111 C112 1.388(11) . ? C111 C114 1.495(12) . ? C112 C113 1.383(11) . ? C1 C2 1.33(3) . ? C1 C6 1.49(3) . ? C2 C3 1.38(3) . ? C3 C4 1.34(4) . ? C4 O1 1.370(10) . ? C4 C5 1.47(4) . ? C5 C6 1.39(3) . ? O1 C7 1.458(10) . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C2B C3B 1.3900 . ? C3B C4B 1.3900 . ? C4B O1B 1.371(10) . ? C4B C5B 1.3900 . ? C5B C6B 1.3900 . ? O1B C7B 1.459(10) . ? C16 C17 1.3900 . ? C16 C21 1.3900 . ? C17 C18 1.3900 . ? C18 C19 1.3900 . ? C19 O3 1.35(7) . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? O3 C22 1.40(9) . ? C16B C17B 1.3900 . ? C16B C21B 1.3900 . ? C17B C18B 1.3900 . ? C18B C19B 1.3900 . ? C19B C20B 1.3900 . ? C19B O3B 1.43(7) . ? C20B C21B 1.3900 . ? O3B C22B 1.33(9) . ? C69 C70 1.32(4) . ? C69 C74 1.39(3) . ? C70 C71 1.44(3) . ? C71 C72 1.39(4) . ? C72 C73 1.30(4) . ? C72 O10 1.361(10) . ? C73 C74 1.39(3) . ? O10 C75 1.456(10) . ? C69B C70B 1.3900 . ? C69B C74B 1.3900 . ? C70B C71B 1.3900 . ? C71B C72B 1.3900 . ? C72B O10B 1.365(10) . ? C72B C73B 1.3900 . ? C73B C74B 1.3900 . ? O10B C75B 1.456(10) . ? C15S Cl9 1.787(10) . ? C15S Cl10 1.797(10) . ? C15B Cl9B 1.789(10) . ? C15B Cl0B 1.794(10) . ? O1S C2S 1.464(12) . ? C1S C2S 1.524(16) . ? O3S C6S 1.421(10) . ? C5S C6S 1.539(10) . ? O3SB C6SB 1.431(10) . ? C5SB C6SB 1.553(10) . ? C12S Cl3 1.775(10) . ? C12S Cl4 1.782(10) . ? C12B Cl4B 1.779(10) . ? C12B Cl3B 1.780(10) . ? C16S Cl12 1.784(10) . ? C16S Cl11 1.792(10) . ? C13S Cl5 1.786(10) . ? C13S Cl6 1.797(10) . ? C13B Cl5B 1.790(10) . ? C13B Cl6B 1.799(10) . ? C14S Cl8 1.783(7) . ? C14S Cl7 1.783(7) . ? C14B Cl8B 1.786(10) . ? C14B Cl7B 1.790(10) . ? O4S C8S 1.420(10) . ? C7S C8S 1.540(10) . ? O4SB C8SB 1.429(10) . ? C7SB C8SB 1.544(10) . ? O2S C4S 1.415(10) . ? C4S C3S 1.530(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Mo1 N3 95.3(3) . . ? N1 Mo1 Mo2 93.2(2) . . ? N3 Mo1 Mo2 92.33(19) . . ? N1 Mo1 O13 173.4(3) . . ? N3 Mo1 O13 89.1(2) . . ? Mo2 Mo1 O13 91.54(15) . . ? N1 Mo1 O17 91.3(3) . . ? N3 Mo1 O17 171.6(3) . . ? Mo2 Mo1 O17 92.46(15) . . ? O13 Mo1 O17 83.9(2) . . ? N2 Mo2 N4 94.1(3) . . ? N2 Mo2 Mo1 91.88(19) . . ? N4 Mo2 Mo1 92.39(19) . . ? N2 Mo2 O18 91.6(2) . . ? N4 Mo2 O18 173.4(2) . . ? Mo1 Mo2 O18 90.80(14) . . ? N2 Mo2 O14 174.5(2) . . ? N4 Mo2 O14 90.0(2) . . ? Mo1 Mo2 O14 91.67(14) . . ? O18 Mo2 O14 84.1(2) . . ? Mo4 Mo3 N7 92.11(17) . . ? Mo4 Mo3 N5 91.00(17) . . ? N7 Mo3 N5 93.8(2) . . ? Mo4 Mo3 O15 90.58(14) . . ? N7 Mo3 O15 174.1(2) . . ? N5 Mo3 O15 91.4(2) . . ? Mo4 Mo3 O21 89.57(13) . . ? N7 Mo3 O21 91.0(2) . . ? N5 Mo3 O21 175.2(2) . . ? O15 Mo3 O21 83.80(19) . . ? N8 Mo4 N6 94.0(2) . . ? N8 Mo4 O22 89.8(2) . . ? N6 Mo4 O22 171.9(2) . . ? N8 Mo4 Mo3 93.23(17) . . ? N6 Mo4 Mo3 93.27(17) . . ? O22 Mo4 Mo3 93.63(14) . . ? N8 Mo4 O16 171.4(2) . . ? N6 Mo4 O16 91.8(2) . . ? O22 Mo4 O16 83.7(2) . . ? Mo3 Mo4 O16 92.69(15) . . ? N10 Mo6 N12 95.0(3) . . ? N10 Mo6 Mo5 91.56(19) . . ? N12 Mo6 Mo5 92.86(17) . . ? N10 Mo6 O24 174.6(3) . . ? N12 Mo6 O24 89.3(2) . . ? Mo5 Mo6 O24 91.54(15) . . ? N10 Mo6 O20 90.4(3) . . ? N12 Mo6 O20 173.7(2) . . ? Mo5 Mo6 O20 90.13(15) . . ? O24 Mo6 O20 85.1(2) . . ? N9 Mo5 Mo6 93.67(18) . . ? N9 Mo5 N11 94.9(2) . . ? Mo6 Mo5 N11 92.43(18) . . ? N9 Mo5 O23 172.3(2) . . ? Mo6 Mo5 O23 92.01(14) . . ? N11 Mo5 O23 90.1(2) . . ? N9 Mo5 O19 89.5(2) . . ? Mo6 Mo5 O19 93.16(14) . . ? N11 Mo5 O19 172.7(2) . . ? O23 Mo5 O19 85.0(2) . . ? C15 O2 C12 118.4(12) . . ? C27 O4 C30 116.7(12) . . ? C34 O5 C37 116.4(9) . . ? C42 O6 C45 117.4(10) . . ? C49 O7 C52 117.5(8) . . ? C57 O8 C60 116.2(6) . . ? C64 O9 C67 116.5(8) . . ? C87 O12 C90 117.3(7) . . ? C79 O11 C82 116.2(12) . . ? C91 O13 Mo1 116.4(5) . . ? C91 O14 Mo2 116.1(5) . . ? C98 O15 Mo3 116.6(5) . . ? C98 O16 Mo4 114.8(5) . . ? C99 O17 Mo1 115.4(5) . . ? C99 O18 Mo2 117.3(5) . . ? C106 O20 Mo6 117.4(5) . . ? C106 O19 Mo5 114.9(5) . . ? C107 O21 Mo3 116.9(5) . . ? C107 O22 Mo4 116.1(5) . . ? C114 O24 Mo6 115.5(5) . . ? C114 O23 Mo5 115.5(5) . . ? C8 N1 C1 108.6(12) . . ? C8 N1 C1B 124.5(9) . . ? C8 N1 Mo1 116.0(6) . . ? C1 N1 Mo1 134.7(11) . . ? C1B N1 Mo1 119.1(7) . . ? C8 N2 C9 117.3(7) . . ? C8 N2 Mo2 117.8(6) . . ? C9 N2 Mo2 124.9(5) . . ? C23 N3 C16 114.4(11) . . ? C23 N3 C16B 120.6(12) . . ? C23 N3 Mo1 117.6(5) . . ? C16 N3 Mo1 127.1(11) . . ? C16B N3 Mo1 121.8(11) . . ? C23 N4 C24 117.2(7) . . ? C23 N4 Mo2 117.8(6) . . ? C24 N4 Mo2 124.9(5) . . ? C38 N5 C31 117.2(6) . . ? C38 N5 Mo3 118.4(5) . . ? C31 N5 Mo3 124.1(5) . . ? C38 N6 C39 121.8(6) . . ? C38 N6 Mo4 117.7(5) . . ? C39 N6 Mo4 120.5(5) . . ? C53 N7 C46 115.3(6) . . ? C53 N7 Mo3 116.4(5) . . ? C46 N7 Mo3 128.4(5) . . ? C53 N8 C54 117.0(6) . . ? C53 N8 Mo4 117.5(5) . . ? C54 N8 Mo4 124.8(5) . . ? C68 N10 C69 124.8(18) . . ? C68 N10 C69B 112.5(16) . . ? C68 N10 Mo6 117.5(5) . . ? C69 N10 Mo6 117.6(17) . . ? C69B N10 Mo6 130.1(15) . . ? C68 N9 C61 119.1(7) . . ? C68 N9 Mo5 115.5(5) . . ? C61 N9 Mo5 125.1(5) . . ? C83 N12 C84 119.0(7) . . ? C83 N12 Mo6 117.5(5) . . ? C84 N12 Mo6 123.4(5) . . ? C83 N11 C76 120.1(7) . . ? C83 N11 Mo5 117.0(5) . . ? C76 N11 Mo5 122.8(6) . . ? N2 C8 N1 121.2(8) . . ? C10 C9 C14 117.8(9) . . ? C10 C9 N2 123.3(8) . . ? C14 C9 N2 118.9(8) . . ? C9 C10 C11 121.8(9) . . ? C12 C11 C10 120.2(10) . . ? C11 C12 C13 119.5(10) . . ? C11 C12 O2 126.7(11) . . ? C13 C12 O2 113.7(11) . . ? C12 C13 C14 119.6(10) . . ? C9 C14 C13 121.1(10) . . ? N4 C23 N3 119.8(8) . . ? C25 C24 C29 120.0 . . ? C25 C24 N4 120.5(5) . . ? C29 C24 N4 119.5(5) . . ? C24 C25 C26 120.0 . . ? C27 C26 C25 120.0 . . ? O4 C27 C26 124.2(8) . . ? O4 C27 C28 115.7(8) . . ? C26 C27 C28 120.0 . . ? C27 C28 C29 120.0 . . ? C28 C29 C24 120.0 . . ? C32 C31 C36 118.2(8) . . ? C32 C31 N5 121.1(8) . . ? C36 C31 N5 120.6(7) . . ? C31 C32 C33 120.1(9) . . ? C34 C33 C32 119.7(9) . . ? C35 C34 C33 120.5(8) . . ? C35 C34 O5 115.8(9) . . ? C33 C34 O5 123.7(9) . . ? C34 C35 C36 120.0(9) . . ? C35 C36 C31 121.4(8) . . ? N5 C38 N6 119.6(7) . . ? C44 C39 C40 118.4(8) . . ? C44 C39 N6 123.2(8) . . ? C40 C39 N6 118.3(7) . . ? C39 C40 C41 120.3(8) . . ? C42 C41 C40 120.1(9) . . ? O6 C42 C41 124.2(10) . . ? O6 C42 C43 116.1(9) . . ? C41 C42 C43 119.7(8) . . ? C44 C43 C42 119.6(9) . . ? C39 C44 C43 121.8(9) . . ? C47 C46 C51 117.7(7) . . ? C47 C46 N7 122.2(7) . . ? C51 C46 N7 120.0(7) . . ? C48 C47 C46 122.0(8) . . ? C47 C48 C49 119.2(8) . . ? C48 C49 O7 125.4(8) . . ? C48 C49 C50 119.9(8) . . ? O7 C49 C50 114.8(8) . . ? C51 C50 C49 119.5(8) . . ? C50 C51 C46 121.6(8) . . ? N8 C53 N7 120.7(7) . . ? C55 C54 C59 117.1(8) . . ? C55 C54 N8 122.1(7) . . ? C59 C54 N8 120.6(8) . . ? C54 C55 C56 121.6(8) . . ? C57 C56 C55 119.6(8) . . ? C58 C57 C56 119.9(8) . . ? C58 C57 O8 116.2(8) . . ? C56 C57 O8 123.6(8) . . ? C57 C58 C59 120.4(9) . . ? C54 C59 C58 120.8(9) . . ? N10 C68 N9 121.7(8) . . ? C62 C61 C66 116.6(8) . . ? C62 C61 N9 118.7(7) . . ? C66 C61 N9 124.7(8) . . ? C63 C62 C61 121.7(9) . . ? C64 C63 C62 120.4(9) . . ? C65 C64 C63 118.8(8) . . ? C65 C64 O9 125.6(8) . . ? C63 C64 O9 115.6(8) . . ? C64 C65 C66 120.7(8) . . ? C65 C66 C61 121.8(8) . . ? C89 C84 C85 118.3(7) . . ? C89 C84 N12 120.0(7) . . ? C85 C84 N12 121.7(7) . . ? C86 C85 C84 120.1(8) . . ? C85 C86 C87 121.3(8) . . ? O12 C87 C88 124.3(8) . . ? O12 C87 C86 116.9(8) . . ? C88 C87 C86 118.8(8) . . ? C87 C88 C89 120.0(8) . . ? C84 C89 C88 121.5(7) . . ? N12 C83 N11 120.1(8) . . ? C81 C76 C77 117.0(8) . . ? C81 C76 N11 125.5(8) . . ? C77 C76 N11 117.4(8) . . ? C78 C77 C76 121.1(11) . . ? C77 C78 C79 120.5(11) . . ? C80 C79 O11 125.8(12) . . ? C80 C79 C78 118.5(9) . . ? O11 C79 C78 115.6(12) . . ? C79 C80 C81 121.2(11) . . ? C76 C81 C80 121.7(11) . . ? O14 C91 O13 124.1(7) . . ? O14 C91 C92 118.1(7) . . ? O13 C91 C92 117.7(7) . . ? C97 C92 C93 116.2(7) . . ? C97 C92 C91 121.9(8) . . ? C93 C92 C91 121.8(7) . . ? F1 C93 C94 118.0(7) . . ? F1 C93 C92 120.2(7) . . ? C94 C93 C92 121.8(7) . . ? F2 C94 C93 118.6(7) . . ? F2 C94 C95 119.5(7) . . ? C93 C94 C95 121.9(8) . . ? C94 C95 C96 116.1(8) . . ? C94 C95 C98 123.0(7) . . ? C96 C95 C98 120.8(7) . . ? F3 C96 C97 117.2(7) . . ? F3 C96 C95 120.7(7) . . ? C97 C96 C95 122.1(8) . . ? F4 C97 C96 117.4(7) . . ? F4 C97 C92 120.7(8) . . ? C96 C97 C92 121.9(8) . . ? O15 C98 O16 125.0(7) . . ? O15 C98 C95 117.8(7) . . ? O16 C98 C95 117.1(7) . . ? O18 C99 O17 123.3(7) . . ? O18 C99 C100 117.9(7) . . ? O17 C99 C100 118.6(7) . . ? C105 C100 C101 115.8(8) . . ? C105 C100 C99 123.3(8) . . ? C101 C100 C99 120.7(8) . . ? F5 C101 C102 117.2(8) . . ? F5 C101 C100 121.0(8) . . ? C102 C101 C100 121.8(8) . . ? F8 C102 C103 120.3(8) . . ? F8 C102 C101 117.6(8) . . ? C103 C102 C101 122.1(8) . . ? C102 C103 C104 116.3(8) . . ? C102 C103 C106 120.9(8) . . ? C104 C103 C106 122.8(8) . . ? F7 C104 C105 117.6(7) . . ? F7 C104 C103 120.8(8) . . ? C105 C104 C103 121.3(8) . . ? F6 C105 C100 121.2(8) . . ? F6 C105 C104 116.3(8) . . ? C100 C105 C104 122.4(8) . . ? O19 C106 O20 124.3(7) . . ? O19 C106 C103 119.1(7) . . ? O20 C106 C103 116.6(7) . . ? O21 C107 O22 123.3(7) . . ? O21 C107 C108 121.5(7) . . ? O22 C107 C108 115.2(6) . . ? C113 C108 C109 117.0(7) . . ? C113 C108 C107 122.4(7) . . ? C109 C108 C107 120.2(7) . . ? F9 C109 C110 118.0(7) . . ? F9 C109 C108 120.7(7) . . ? C110 C109 C108 121.3(8) . . ? F10 C110 C109 118.5(8) . . ? F10 C110 C111 119.5(7) . . ? C109 C110 C111 122.0(8) . . ? C112 C111 C110 115.9(8) . . ? C112 C111 C114 121.9(8) . . ? C110 C111 C114 122.0(7) . . ? F11 C112 C113 118.2(7) . . ? F11 C112 C111 119.6(7) . . ? C113 C112 C111 122.1(8) . . ? F12 C113 C108 120.9(7) . . ? F12 C113 C112 117.3(7) . . ? C108 C113 C112 121.6(7) . . ? O24 C114 O23 125.0(8) . . ? O24 C114 C111 116.7(7) . . ? O23 C114 C111 118.2(7) . . ? C2 C1 N1 130(2) . . ? C2 C1 C6 116.1(19) . . ? N1 C1 C6 113(2) . . ? C1 C2 C3 125(2) . . ? C4 C3 C2 122(2) . . ? C3 C4 O1 130(3) . . ? C3 C4 C5 117.7(18) . . ? O1 C4 C5 111(3) . . ? C6 C5 C4 120(2) . . ? C5 C6 C1 119(2) . . ? C4 O1 C7 113(3) . . ? C2B C1B C6B 120.0 . . ? C2B C1B N1 117.4(9) . . ? C6B C1B N1 122.5(9) . . ? C1B C2B C3B 120.0 . . ? C4B C3B C2B 120.0 . . ? O1B C4B C3B 112.9(17) . . ? O1B C4B C5B 126.7(19) . . ? C3B C4B C5B 120.0 . . ? C6B C5B C4B 120.0 . . ? C5B C6B C1B 120.0 . . ? C4B O1B C7B 114(2) . . ? C17 C16 C21 120.0 . . ? C17 C16 N3 116.9(17) . . ? C21 C16 N3 123.0(17) . . ? C16 C17 C18 120.0 . . ? C19 C18 C17 120.0 . . ? O3 C19 C18 124(4) . . ? O3 C19 C20 116(4) . . ? C18 C19 C20 120.0 . . ? C19 C20 C21 120.0 . . ? C20 C21 C16 120.0 . . ? C19 O3 C22 118(6) . . ? C17B C16B C21B 120.0 . . ? C17B C16B N3 117.6(17) . . ? C21B C16B N3 122.3(17) . . ? C18B C17B C16B 120.0 . . ? C17B C18B C19B 120.0 . . ? C20B C19B C18B 120.0 . . ? C20B C19B O3B 115(3) . . ? C18B C19B O3B 125(3) . . ? C19B C20B C21B 120.0 . . ? C20B C21B C16B 120.0 . . ? C22B O3B C19B 120(6) . . ? C70 C69 C74 115(2) . . ? C70 C69 N10 127(3) . . ? C74 C69 N10 118(2) . . ? C69 C70 C71 121(3) . . ? C72 C71 C70 121(3) . . ? C73 C72 O10 125(3) . . ? C73 C72 C71 118(2) . . ? O10 C72 C71 117(2) . . ? C72 C73 C74 120(2) . . ? C73 C74 C69 124(2) . . ? C72 O10 C75 114(3) . . ? C70B C69B C74B 120.0 . . ? C70B C69B N10 119.6(17) . . ? C74B C69B N10 120.4(17) . . ? C71B C70B C69B 120.0 . . ? C70B C71B C72B 120.0 . . ? O10B C72B C71B 115.5(17) . . ? O10B C72B C73B 124.5(17) . . ? C71B C72B C73B 120.0 . . ? C74B C73B C72B 120.0 . . ? C73B C74B C69B 120.0 . . ? C72B O10B C75B 119(3) . . ? Cl9 C15S Cl10 91.4(13) . . ? Cl9B C15B Cl0B 111(2) . . ? O1S C2S C1S 111.8(8) . . ? O3S C6S C5S 114(2) . . ? O3SB C6SB C5SB 129(4) . . ? Cl3 C12S Cl4 106.9(8) . . ? Cl4B C12B Cl3B 115(2) . . ? Cl12 C16S Cl11 109.2(8) . . ? Cl5 C13S Cl6 109.2(7) . . ? Cl5B C13B Cl6B 106.9(8) . . ? Cl8 C14S Cl7 108.4(7) . . ? Cl8B C14B Cl7B 108.0(8) . . ? O4S C8S C7S 121(3) . . ? O4SB C8SB C7SB 110(5) . . ? O2S C4S C3S 116.7(12) . . ? _diffrn_measured_fraction_theta_max 0.966 _diffrn_reflns_theta_full 25.19 _diffrn_measured_fraction_theta_full 0.966 _refine_diff_density_max 1.925 _refine_diff_density_min -1.313 _refine_diff_density_rms 0.143 #===END of CIF for Compound 2===============================