# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1715 data_global #=============================================================== # SUBMISSION DETAILS _publ_contact_author ; Dr. Michael Ward School of Chemistry University of Bristol Cantock's Close BS8 1TS Bristol UK ; _publ_contact_author_phone '0117 9287655' _publ_contact_author_fax '0117 9290509' _publ_contact_author_email mike.ward@bristol.ac.uk _publ_contact_letter ; This CIF file contains details of the crystal structure in the paper 'Very weak magnetic exchange interactions...' by P. K. A. Shonfield, et al, submitted to Dalton Transactions for publication. ; #=============================================================== data_jj _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C69 H94 B2 Cl2 Mo2 N16 O6' _chemical_formula_weight 1528.00 _chemical_melting_point ? _chemical_compound_source ? 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' 'B' 'B' 0.0013 0.0007 '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' 'Mo' 'Mo' -1.6832 0.6857 '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' _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 15.366(3) _cell_length_b 16.789(3) _cell_length_c 18.212(4) _cell_angle_alpha 107.15(3) _cell_angle_beta 110.24(3) _cell_angle_gamma 104.79(3) _cell_volume 3863.0(13) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour ? _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.314 _exptl_crystal_density_method ? _exptl_crystal_F_000 1592 _exptl_absorpt_coefficient_mu 0.452 _exptl_absorpt_correction_type 'Empirical, pseudo-azimuthal scan (SADABS)' _exptl_absorpt_correction_T_min 0.822 _exptl_absorpt_correction_T_max 0.911 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens SMART Area Detector' _diffrn_measurement_method '\w rotation with narrow frames (0.3 degrees)' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18101 _diffrn_reflns_av_R_equivalents 0.0536 _diffrn_reflns_av_sigmaI/netI 0.0817 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 24.99 _reflns_number_total 12793 _reflns_number_observed 8728 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 480 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+35.9000P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12313 _refine_ls_number_parameters 869 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1469 _refine_ls_R_factor_obs 0.0918 _refine_ls_wR_factor_all 0.2499 _refine_ls_wR_factor_obs 0.1927 _refine_ls_goodness_of_fit_all 1.138 _refine_ls_goodness_of_fit_obs 1.161 _refine_ls_restrained_S_all 1.233 _refine_ls_restrained_S_obs 1.161 _refine_ls_shift/esd_max 0.180 _refine_ls_shift/esd_mean 0.007 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Mo1 Mo -0.84956(6) -0.18195(5) -0.34886(5) 0.0334(2) Uani 1 d . . Mo2 Mo 0.66658(6) 0.42374(6) 0.79395(5) 0.0333(2) Uani 1 d . . B1 B -1.0636(8) -0.3386(7) -0.5074(7) 0.038(3) Uani 1 d . . H1 H -1.1296(8) -0.3861(7) -0.5561(7) 0.046 Uiso 1 calc R . B2 B 0.7830(8) 0.4065(8) 0.9736(6) 0.038(2) Uani 1 d . . H2 H 0.8192(8) 0.4019(8) 1.0286(6) 0.045 Uiso 1 calc R . N1 N -0.7684(28) -0.0983(21) -0.3521(18) 0.034(6) Uani 0.39(5) d P . N1' N -0.8317(14) -0.1035(19) -0.2440(20) 0.050(6) Uiso 0.61(5) d P . O1 O -0.6883(26) -0.0271(33) -0.3474(23) 0.080(14) Uani 0.39(5) d P . O1' O -0.8170(25) -0.0536(21) -0.1816(27) 0.079(7) Uani 0.61(5) d P . Cl1 Cl -0.8384(10) -0.0824(7) -0.2165(6) 0.038(5) Uani 0.39(5) d P . Cl1' Cl -0.7267(6) -0.0645(5) -0.3563(4) 0.055(6) Uani 0.61(5) d P . N2 N 0.7138(23) 0.4379(21) 0.7151(27) 0.043(8) Uani 0.53(6) d P . N2' N 0.6079(22) 0.4975(17) 0.7753(15) 0.037(7) Uiso 0.47(6) d P . O2 O 0.7470(27) 0.4552(22) 0.6775(36) 0.079(10) Uani 0.53(6) d P . O2' O 0.5552(24) 0.5439(26) 0.7527(20) 0.069(9) Uani 0.47(6) d P . Cl2 Cl 0.5741(7) 0.5178(6) 0.7690(6) 0.059(7) Uani 0.53(6) d P . Cl2' Cl 0.7458(10) 0.4469(9) 0.7053(9) 0.041(5) Uani 0.47(6) d P . N11 N -1.0623(6) -0.2435(5) -0.4952(5) 0.040(2) Uani 1 d . . N12 N -0.9800(6) -0.1668(5) -0.4284(5) 0.040(2) Uani 1 d . . C13 C -1.0004(8) -0.0943(7) -0.4311(7) 0.049(3) Uani 1 d . . C14 C -1.0953(9) -0.1243(8) -0.5001(7) 0.054(3) Uani 1 d . . H14 H -1.1283(9) -0.0875(8) -0.5174(7) 0.065 Uiso 1 calc R . C15 C -1.1314(7) -0.2162(7) -0.5376(6) 0.047(3) Uani 1 d . . C16 C -1.2300(9) -0.2840(9) -0.6157(7) 0.075(4) Uani 1 d . . H16A H -1.2700(31) -0.2517(10) -0.6375(36) 0.112 Uiso 1 calc R . H16B H -1.2680(31) -0.3260(38) -0.5993(15) 0.112 Uiso 1 calc R . H16C H -1.2159(9) -0.3183(43) -0.6608(22) 0.112 Uiso 1 calc R . C17 C -0.9309(9) -0.0003(7) -0.3678(8) 0.067(3) Uani 1 d . . H17A H -0.9286(48) 0.0087(18) -0.3114(15) 0.101 Uiso 1 calc R . H17B H -0.9549(36) 0.0423(7) -0.3868(28) 0.101 Uiso 1 calc R . H17C H -0.8630(17) 0.0107(19) -0.3630(40) 0.101 Uiso 1 calc R . N21 N -1.0485(5) -0.3501(5) -0.4250(5) 0.037(2) Uani 1 d . . N22 N -0.9610(5) -0.2959(5) -0.3494(4) 0.034(2) Uani 1 d . . C23 C -0.9726(7) -0.3195(6) -0.2882(6) 0.040(2) Uani 1 d . . C24 C -1.0673(7) -0.3866(7) -0.3234(6) 0.044(2) Uani 1 d . . H24 H -1.0948(7) -0.4143(7) -0.2934(6) 0.052 Uiso 1 calc R . C25 C -1.1150(7) -0.4067(7) -0.4100(6) 0.043(2) Uani 1 d . . C26 C -1.2188(8) -0.4734(8) -0.4780(7) 0.062(3) Uani 1 d . . H26A H -1.2142(8) -0.5143(34) -0.5261(23) 0.093 Uiso 1 calc R . H26B H -1.2590(20) -0.4407(8) -0.4988(36) 0.093 Uiso 1 calc R . H26C H -1.2513(23) -0.5089(37) -0.4535(15) 0.093 Uiso 1 calc R . C27 C -0.8919(8) -0.2774(7) -0.1971(6) 0.054(3) Uani 1 d . . H27A H -0.8980(34) -0.3218(17) -0.1724(16) 0.081 Uiso 1 calc R . H27B H -0.8992(33) -0.2244(29) -0.1633(12) 0.081 Uiso 1 calc R . H27C H -0.8254(8) -0.2583(44) -0.1960(7) 0.081 Uiso 1 calc R . N31 N -0.9759(5) -0.3466(5) -0.5290(4) 0.034(2) Uani 1 d . . N32 N -0.8778(5) -0.2855(5) -0.4723(4) 0.034(2) Uani 1 d . . C33 C -0.8205(7) -0.3038(6) -0.5112(6) 0.039(2) Uani 1 d . . C34 C -0.8821(7) -0.3758(7) -0.5918(6) 0.043(2) Uani 1 d . . H34 H -0.8610(7) -0.4026(7) -0.6326(6) 0.051 Uiso 1 calc R . C35 C -0.9786(7) -0.4012(6) -0.6016(5) 0.037(2) Uani 1 d . . C36 C -1.0736(8) -0.4736(7) -0.6761(6) 0.049(3) Uani 1 d . . H36A H -1.0582(10) -0.5063(30) -0.7209(19) 0.073 Uiso 1 calc R . H36B H -1.1194(22) -0.4462(8) -0.6994(28) 0.073 Uiso 1 calc R . H36C H -1.1060(27) -0.5161(26) -0.6570(11) 0.073 Uiso 1 calc R . C37 C -0.7081(7) -0.2507(7) -0.4699(7) 0.051(3) Uani 1 d . . H37A H -0.6847(11) -0.2611(38) -0.5143(9) 0.077 Uiso 1 calc R . H37B H -0.6738(8) -0.2706(33) -0.4270(32) 0.077 Uiso 1 calc R . H37C H -0.6924(9) -0.1858(8) -0.4416(38) 0.077 Uiso 1 calc R . N41 N -0.7277(5) -0.2173(5) -0.2810(5) 0.036(2) Uani 1 d . . C42 C -0.6424(7) -0.1524(7) -0.2121(6) 0.047(3) Uani 1 d . . H42 H -0.6367(7) -0.0914(7) -0.1936(6) 0.056 Uiso 1 calc R . C43 C -0.5635(7) -0.1700(7) -0.1672(7) 0.049(3) Uani 1 d . . H43 H -0.5040(7) -0.1209(7) -0.1205(7) 0.059 Uiso 1 calc R . C44 C -0.5686(7) -0.2581(6) -0.1886(6) 0.039(2) Uani 1 d . . C45 C -0.6557(7) -0.3251(6) -0.2617(6) 0.039(2) Uani 1 d . . H45 H -0.6626(7) -0.3865(6) -0.2819(6) 0.047 Uiso 1 calc R . C46 C -0.7312(7) -0.3025(6) -0.3042(6) 0.038(2) Uani 1 d . . H46 H -0.7900(7) -0.3499(6) -0.3533(6) 0.045 Uiso 1 calc R . C1 C -0.4885(7) -0.2808(7) -0.1389(6) 0.044(2) Uani 1 d . . H1A H -0.4872(7) -0.3381(7) -0.1653(6) 0.053 Uiso 1 calc R . C2 C -0.4181(7) -0.2256(7) -0.0594(7) 0.052(3) Uani 1 d . . H2A H -0.4163(7) -0.1659(7) -0.0384(7) 0.062 Uiso 1 calc R . C51 C -0.3420(7) -0.2436(6) 0.0013(6) 0.044(2) Uani 1 d . . C52 C -0.2786(8) -0.1756(7) 0.0839(7) 0.062(3) Uani 1 d . . H52 H -0.2831(8) -0.1181(7) 0.0991(7) 0.074 Uiso 1 calc R . C53 C -0.2091(8) -0.1907(7) 0.1442(7) 0.061(3) Uani 1 d . . H53 H -0.1646(8) -0.1427(7) 0.1998(7) 0.073 Uiso 1 calc R . C54 C -0.2027(7) -0.2749(6) 0.1250(6) 0.041(2) Uani 1 d . . C55 C -0.2670(6) -0.3429(6) 0.0425(6) 0.036(2) Uani 1 d . . H55 H -0.2649(6) -0.4013(6) 0.0282(6) 0.043 Uiso 1 calc R . C56 C -0.3344(7) -0.3274(7) -0.0198(6) 0.043(2) Uani 1 d . . H56 H -0.3753(7) -0.3739(7) -0.0768(6) 0.051 Uiso 1 calc R . C3 C -0.1347(7) -0.2944(6) 0.1909(6) 0.037(2) Uani 1 d . . O3 O -0.1598(5) -0.3686(5) 0.1927(5) 0.055(2) Uani 1 d . . C61 C -0.0332(7) -0.2204(6) 0.2586(5) 0.036(2) Uani 1 d . . C62 C 0.0184(7) -0.1532(6) 0.2416(6) 0.043(2) Uani 1 d . . H62 H -0.0096(7) -0.1541(6) 0.1858(6) 0.052 Uiso 1 calc R . C63 C 0.1112(7) -0.0841(6) 0.3059(6) 0.041(2) Uani 1 d . . H63 H 0.1473(7) -0.0392(6) 0.2934(6) 0.049 Uiso 1 calc R . C64 C 0.1512(6) -0.0811(6) 0.3896(5) 0.033(2) Uani 1 d . . C65 C 0.0990(7) -0.1493(6) 0.4046(6) 0.040(2) Uani 1 d . . H65 H 0.1257(7) -0.1490(6) 0.4602(6) 0.048 Uiso 1 calc R . C66 C 0.0083(7) -0.2180(7) 0.3399(6) 0.043(2) Uani 1 d . . H66 H -0.0262(7) -0.2646(7) 0.3516(6) 0.052 Uiso 1 calc R . C4 C 0.2429(7) -0.0048(6) 0.4621(6) 0.036(2) Uani 1 d . . H4 H 0.2698(7) -0.0125(6) 0.5137(6) 0.043 Uiso 1 calc R . C5 C 0.2925(7) 0.0737(7) 0.4639(6) 0.041(2) Uani 1 d . . H5 H 0.2721(7) 0.0796(7) 0.4109(6) 0.050 Uiso 1 calc R . C71 C 0.3759(6) 0.1516(6) 0.5408(6) 0.037(2) Uani 1 d . . C72 C 0.4173(7) 0.2327(6) 0.5338(6) 0.041(2) Uani 1 d . . H72 H 0.3923(7) 0.2360(6) 0.4797(6) 0.049 Uiso 1 calc R . C73 C 0.4937(7) 0.3063(7) 0.6058(6) 0.043(2) Uani 1 d . . H73 H 0.5201(7) 0.3607(7) 0.6003(6) 0.051 Uiso 1 calc R . N74 N 0.5338(5) 0.3063(5) 0.6845(4) 0.032(2) Uani 1 d . . C75 C 0.4924(6) 0.2305(6) 0.6910(6) 0.036(2) Uani 1 d . . H75 H 0.5171(6) 0.2303(6) 0.7465(6) 0.044 Uiso 1 calc R . C76 C 0.4160(7) 0.1521(7) 0.6225(5) 0.040(2) Uani 1 d . . H76 H 0.3910(7) 0.0992(7) 0.6307(5) 0.048 Uiso 1 calc R . N81 N 0.6770(5) 0.4032(5) 0.9606(4) 0.033(2) Uani 1 d . . N82 N 0.6109(5) 0.4014(5) 0.8859(4) 0.035(2) Uani 1 d . . C83 C 0.5266(7) 0.3995(7) 0.8958(6) 0.041(2) Uani 1 d . . C84 C 0.5405(7) 0.4018(7) 0.9762(6) 0.041(2) Uani 1 d . . H84 H 0.4935(7) 0.4015(7) 0.9990(6) 0.049 Uiso 1 calc R . C85 C 0.6358(7) 0.4045(6) 1.0156(6) 0.040(2) Uani 1 d . . C86 C 0.6901(8) 0.4077(7) 1.1027(6) 0.049(3) Uani 1 d . . H86A H 0.7558(23) 0.4594(28) 1.1351(17) 0.073 Uiso 1 calc R . H86B H 0.7002(45) 0.3512(20) 1.0962(6) 0.073 Uiso 1 calc R . H86C H 0.6497(25) 0.4145(46) 1.1338(17) 0.073 Uiso 1 calc R . C87 C 0.4336(7) 0.3944(9) 0.8264(7) 0.065(4) Uani 1 d . . H87A H 0.4372(29) 0.4560(10) 0.8359(30) 0.097 Uiso 1 calc R . H87B H 0.3733(8) 0.3598(47) 0.8284(34) 0.097 Uiso 1 calc R . H87C H 0.4299(33) 0.3642(50) 0.7698(8) 0.097 Uiso 1 calc R . N91 N 0.7692(5) 0.3270(5) 0.8960(5) 0.035(2) Uani 1 d . . N92 N 0.7336(5) 0.3251(5) 0.8145(4) 0.033(2) Uani 1 d . . C93 C 0.7357(7) 0.2501(6) 0.7624(6) 0.039(2) Uani 1 d . . C94 C 0.7705(7) 0.2036(7) 0.8104(6) 0.048(3) Uani 1 d . . H94 H 0.7787(7) 0.1485(7) 0.7896(6) 0.058 Uiso 1 calc R . C95 C 0.7905(7) 0.2531(7) 0.8933(6) 0.045(2) Uani 1 d . . C96 C 0.8276(8) 0.2339(8) 0.9711(7) 0.057(3) Uani 1 d . . H96A H 0.8465(52) 0.1819(32) 0.9573(15) 0.085 Uiso 1 calc R . H96B H 0.7739(20) 0.2199(49) 0.9884(29) 0.085 Uiso 1 calc R . H96C H 0.8867(34) 0.2873(19) 1.0186(16) 0.085 Uiso 1 calc R . C97 C 0.7060(7) 0.2257(7) 0.6688(6) 0.046(2) Uani 1 d . . H97A H 0.6401(24) 0.1742(29) 0.6337(6) 0.069 Uiso 1 calc R . H97B H 0.7568(26) 0.2088(43) 0.6548(11) 0.069 Uiso 1 calc R . H97C H 0.7018(48) 0.2779(16) 0.6564(10) 0.069 Uiso 1 calc R . N01 N 0.8427(5) 0.4967(5) 0.9755(5) 0.037(2) Uani 1 d . . N02 N 0.8028(5) 0.5232(5) 0.9110(5) 0.037(2) Uani 1 d . . C03 C 0.8644(7) 0.6085(6) 0.9350(6) 0.043(2) Uani 1 d . . C04 C 0.9449(7) 0.6371(7) 1.0168(6) 0.045(2) Uani 1 d . . H04 H 0.9996(7) 0.6950(7) 1.0497(6) 0.054 Uiso 1 calc R . C05 C 0.9304(6) 0.5671(7) 1.0402(6) 0.042(2) Uani 1 d . . C06 C 0.9933(7) 0.5593(7) 1.1199(7) 0.051(3) Uani 1 d . . H06A H 0.9576(24) 0.5577(47) 1.1552(22) 0.076 Uiso 1 calc R . H06B H 1.0584(22) 0.6119(24) 1.1534(23) 0.076 Uiso 1 calc R . H06C H 1.0049(44) 0.5034(24) 1.1032(7) 0.076 Uiso 1 calc R . C07 C 0.8451(8) 0.6583(7) 0.8813(7) 0.056(3) Uani 1 d . . H07A H 0.8443(54) 0.6263(27) 0.8264(20) 0.085 Uiso 1 calc R . H07B H 0.8986(31) 0.7197(18) 0.9115(21) 0.085 Uiso 1 calc R . H07C H 0.7796(26) 0.6622(43) 0.8701(39) 0.085 Uiso 1 calc R . C101 C -0.3634(38) -0.0481(32) -0.2526(32) 0.301(22) Uiso 1 d . . C102 C -0.3087(42) -0.0646(37) -0.1820(37) 0.178(20) Uiso 0.50 d P . C103 C -0.4984(22) -0.0342(20) -0.4226(20) 0.074(8) Uiso 0.50 d P . C104 C -0.4636(12) -0.0116(11) -0.3742(11) 0.085(5) Uiso 1 d . . C105 C -0.4530(38) -0.0375(32) -0.2958(32) 0.153(16) Uiso 0.50 d P . C106 C -0.4018(15) -0.1159(15) -0.3002(13) 0.118(6) Uiso 1 d . . C201 C -0.2744(30) -0.0046(27) -0.0322(25) 0.126(13) Uiso 0.50 d P . C202 C -0.3493(20) 0.0325(18) 0.0047(17) 0.176(10) Uiso 1 d . . C203 C -0.3950(15) 0.0592(14) -0.0890(13) 0.127(6) Uiso 1 d . . C204 C -0.4483(20) 0.1137(18) -0.0540(17) 0.176(10) Uiso 1 d . . C205 C -0.4831(17) 0.1458(15) -0.1277(15) 0.147(8) Uiso 1 d . . C301 C 0.4882(24) 0.3633(20) 0.4006(20) 0.204(12) Uiso 1 d . . C302 C 0.3788(20) 0.3381(17) 0.3359(16) 0.160(9) Uiso 1 d . . O303 O 0.3112(10) 0.2717(9) 0.3515(8) 0.124(4) Uiso 1 d . . C304 C 0.2078(16) 0.2405(13) 0.2943(13) 0.123(6) Uiso 1 d . . C305 C 0.1439(13) 0.1828(11) 0.3199(11) 0.102(5) Uiso 1 d . . C402 C 1.0232(28) 0.9204(26) 0.9518(24) 0.120(12) Uiso 0.50 d P . C401 C 0.9901(30) 0.9304(27) 1.0550(26) 0.129(13) Uiso 0.50 d P . 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 0.0334(4) 0.0332(4) 0.0267(4) 0.0106(3) 0.0082(3) 0.0133(4) Mo2 0.0270(4) 0.0407(5) 0.0278(4) 0.0131(4) 0.0115(3) 0.0101(4) B1 0.023(5) 0.041(6) 0.028(5) 0.004(5) 0.002(4) 0.005(5) B2 0.034(6) 0.051(7) 0.023(5) 0.014(5) 0.008(4) 0.019(5) N1 0.025(14) 0.023(13) 0.043(14) 0.016(11) 0.010(11) -0.003(11) O1 0.020(14) 0.070(22) 0.088(22) 0.038(17) -0.010(13) -0.028(14) O1' 0.110(16) 0.033(12) 0.063(16) 0.004(11) 0.026(14) 0.022(11) Cl1 0.057(6) 0.020(7) 0.024(8) -0.003(5) 0.016(5) 0.015(4) Cl1' 0.049(10) 0.058(10) 0.044(3) 0.020(4) 0.011(4) 0.016(9) N2 0.020(14) 0.029(10) 0.068(18) 0.019(10) 0.011(11) 0.006(11) O2 0.093(18) 0.054(12) 0.119(26) 0.045(16) 0.086(19) 0.010(11) O2' 0.079(17) 0.077(18) 0.058(15) 0.044(14) 0.019(12) 0.042(13) Cl2 0.065(9) 0.060(7) 0.036(5) 0.011(3) 0.019(5) 0.016(6) Cl2' 0.034(9) 0.047(6) 0.048(6) 0.022(4) 0.031(5) 0.006(6) N11 0.044(5) 0.052(5) 0.035(4) 0.020(4) 0.018(4) 0.034(4) N12 0.045(5) 0.047(5) 0.031(4) 0.016(4) 0.015(4) 0.028(4) C13 0.060(7) 0.058(7) 0.049(6) 0.027(5) 0.030(6) 0.042(6) C14 0.075(8) 0.065(7) 0.049(6) 0.032(6) 0.032(6) 0.053(7) C15 0.046(6) 0.065(7) 0.032(5) 0.020(5) 0.013(5) 0.033(5) C16 0.061(8) 0.099(10) 0.057(8) 0.025(7) 0.007(6) 0.057(8) C17 0.078(9) 0.041(6) 0.077(9) 0.023(6) 0.025(7) 0.031(6) N21 0.025(4) 0.045(5) 0.032(4) 0.014(4) 0.006(3) 0.012(4) N22 0.028(4) 0.042(4) 0.029(4) 0.013(3) 0.012(3) 0.014(3) C23 0.044(6) 0.044(6) 0.032(5) 0.013(4) 0.015(4) 0.020(5) C24 0.047(6) 0.050(6) 0.043(6) 0.023(5) 0.027(5) 0.017(5) C25 0.040(5) 0.042(6) 0.043(6) 0.012(5) 0.017(5) 0.016(5) C26 0.035(6) 0.063(7) 0.058(7) 0.022(6) 0.007(5) 0.002(5) C27 0.063(7) 0.052(6) 0.038(6) 0.021(5) 0.018(5) 0.013(6) N31 0.027(4) 0.034(4) 0.030(4) 0.009(3) 0.006(3) 0.011(3) N32 0.033(4) 0.040(4) 0.025(4) 0.009(3) 0.012(3) 0.016(4) C33 0.044(6) 0.040(5) 0.035(5) 0.017(4) 0.018(4) 0.018(5) C34 0.042(6) 0.047(6) 0.039(6) 0.014(5) 0.022(5) 0.020(5) C35 0.045(6) 0.028(5) 0.028(5) 0.007(4) 0.008(4) 0.020(4) C36 0.054(6) 0.043(6) 0.032(5) 0.006(5) 0.008(5) 0.024(5) C37 0.041(6) 0.057(7) 0.050(6) 0.020(5) 0.020(5) 0.014(5) N41 0.032(4) 0.034(4) 0.029(4) 0.012(3) 0.005(3) 0.007(3) C42 0.039(6) 0.037(5) 0.046(6) 0.015(5) 0.003(5) 0.012(5) C43 0.039(6) 0.038(6) 0.050(6) 0.015(5) 0.003(5) 0.015(5) C44 0.032(5) 0.041(5) 0.036(5) 0.017(4) 0.010(4) 0.011(4) C45 0.041(5) 0.027(5) 0.035(5) 0.008(4) 0.008(4) 0.008(4) C46 0.032(5) 0.030(5) 0.032(5) 0.010(4) 0.003(4) 0.003(4) C1 0.028(5) 0.048(6) 0.048(6) 0.020(5) 0.007(5) 0.016(5) C2 0.036(6) 0.037(6) 0.061(7) 0.019(5) 0.006(5) 0.007(5) C51 0.036(5) 0.037(5) 0.045(6) 0.015(5) 0.004(5) 0.016(4) C52 0.060(7) 0.040(6) 0.048(7) 0.004(5) -0.006(6) 0.024(6) C53 0.042(6) 0.043(6) 0.055(7) 0.006(5) -0.011(5) 0.018(5) C54 0.029(5) 0.037(5) 0.036(5) 0.008(4) -0.001(4) 0.011(4) C55 0.021(4) 0.035(5) 0.041(5) 0.011(4) 0.006(4) 0.010(4) C56 0.027(5) 0.045(6) 0.039(5) 0.008(5) 0.011(4) 0.005(4) C3 0.037(5) 0.037(5) 0.035(5) 0.014(4) 0.014(4) 0.017(4) O3 0.050(4) 0.040(4) 0.053(5) 0.021(4) 0.006(4) 0.011(3) C61 0.034(5) 0.033(5) 0.026(5) 0.009(4) 0.001(4) 0.013(4) C62 0.041(5) 0.035(5) 0.028(5) 0.002(4) 0.000(4) 0.013(5) C63 0.049(6) 0.035(5) 0.033(5) 0.014(4) 0.017(5) 0.012(5) C64 0.031(5) 0.031(5) 0.025(5) 0.006(4) 0.004(4) 0.012(4) C65 0.042(6) 0.038(5) 0.031(5) 0.013(4) 0.007(4) 0.018(5) C66 0.041(6) 0.042(6) 0.041(6) 0.013(5) 0.013(5) 0.022(5) C4 0.035(5) 0.033(5) 0.029(5) 0.009(4) 0.009(4) 0.013(4) C5 0.037(5) 0.049(6) 0.033(5) 0.015(5) 0.010(4) 0.020(5) C71 0.027(5) 0.041(5) 0.035(5) 0.012(4) 0.011(4) 0.012(4) C72 0.038(5) 0.044(6) 0.030(5) 0.017(4) 0.010(4) 0.005(4) C73 0.042(6) 0.045(6) 0.036(5) 0.019(5) 0.013(5) 0.013(5) N74 0.031(4) 0.039(4) 0.024(4) 0.012(3) 0.010(3) 0.012(3) C75 0.032(5) 0.049(6) 0.025(5) 0.019(4) 0.010(4) 0.012(4) C76 0.039(5) 0.051(6) 0.025(5) 0.018(4) 0.007(4) 0.018(5) N81 0.025(4) 0.040(4) 0.023(4) 0.008(3) 0.008(3) 0.010(3) N82 0.022(4) 0.049(5) 0.023(4) 0.014(3) 0.003(3) 0.010(3) C83 0.031(5) 0.048(6) 0.036(5) 0.013(5) 0.014(4) 0.015(4) C84 0.027(5) 0.059(6) 0.033(5) 0.018(5) 0.015(4) 0.012(5) C85 0.042(5) 0.039(5) 0.026(5) 0.010(4) 0.012(4) 0.009(4) C86 0.055(6) 0.065(7) 0.029(5) 0.023(5) 0.022(5) 0.021(6) C87 0.030(5) 0.127(11) 0.045(6) 0.036(7) 0.018(5) 0.040(7) N91 0.030(4) 0.041(4) 0.030(4) 0.009(3) 0.013(3) 0.012(3) N92 0.027(4) 0.041(4) 0.026(4) 0.011(3) 0.009(3) 0.012(3) C93 0.029(5) 0.044(6) 0.035(5) 0.012(5) 0.011(4) 0.011(4) C94 0.047(6) 0.053(6) 0.042(6) 0.016(5) 0.018(5) 0.025(5) C95 0.034(5) 0.052(6) 0.045(6) 0.021(5) 0.015(5) 0.013(5) C96 0.056(7) 0.071(8) 0.050(7) 0.033(6) 0.021(6) 0.030(6) C97 0.045(6) 0.055(6) 0.035(5) 0.014(5) 0.019(5) 0.021(5) N01 0.023(4) 0.043(5) 0.035(4) 0.009(4) 0.010(3) 0.009(3) N02 0.028(4) 0.042(5) 0.031(4) 0.011(4) 0.011(3) 0.007(4) C03 0.028(5) 0.039(6) 0.051(6) 0.015(5) 0.015(5) 0.005(4) C04 0.037(5) 0.037(6) 0.047(6) 0.008(5) 0.018(5) 0.003(4) C05 0.022(5) 0.061(7) 0.040(5) 0.015(5) 0.014(4) 0.017(5) C06 0.025(5) 0.060(7) 0.054(7) 0.021(6) 0.015(5) 0.007(5) C07 0.045(6) 0.053(7) 0.061(7) 0.025(6) 0.021(6) 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 1.65(5) . ? Mo1 N1' 1.85(4) . ? Mo1 N12 2.156(7) . ? Mo1 N41 2.187(7) . ? Mo1 N22 2.213(7) . ? Mo1 N32 2.213(7) . ? Mo1 Cl1 2.414(10) . ? Mo1 Cl1' 2.430(9) . ? Mo2 N2' 1.75(3) . ? Mo2 N2 1.86(5) . ? Mo2 N02 2.177(7) . ? Mo2 N74 2.199(7) . ? Mo2 N82 2.208(7) . ? Mo2 N92 2.215(7) . ? Mo2 Cl2' 2.394(10) . ? Mo2 Cl2 2.417(11) . ? B1 N21 1.516(13) . ? B1 N11 1.539(13) . ? B1 N31 1.554(12) . ? B2 N91 1.537(12) . ? B2 N01 1.540(13) . ? B2 N81 1.546(12) . ? N1 Cl1' 0.78(5) . ? N1 O1 1.44(8) . ? N1' Cl1 0.58(3) . ? N1' O1' 1.10(7) . ? O1 Cl1' 0.67(4) . ? O1' Cl1 0.58(4) . ? N2 Cl2' 0.58(5) . ? N2 O2 1.05(9) . ? N2' Cl2 0.69(4) . ? N2' O2' 1.31(7) . ? O2 Cl2' 0.57(5) . ? O2' Cl2 0.67(4) . ? N11 C15 1.350(11) . ? N11 N12 1.384(10) . ? N12 C13 1.343(12) . ? C13 C14 1.394(14) . ? C13 C17 1.475(15) . ? C14 C15 1.355(14) . ? C15 C16 1.513(15) . ? N21 C25 1.368(12) . ? N21 N22 1.373(9) . ? N22 C23 1.340(11) . ? C23 C24 1.374(13) . ? C23 C27 1.491(13) . ? C24 C25 1.378(13) . ? C25 C26 1.495(13) . ? N31 C35 1.349(11) . ? N31 N32 1.379(9) . ? N32 C33 1.347(11) . ? C33 C34 1.385(13) . ? C33 C37 1.505(13) . ? C34 C35 1.364(13) . ? C35 C36 1.483(12) . ? N41 C42 1.344(11) . ? N41 C46 1.348(11) . ? C42 C43 1.364(13) . ? C43 C44 1.388(13) . ? C44 C45 1.395(12) . ? C44 C1 1.467(12) . ? C45 C46 1.366(12) . ? C1 C2 1.319(13) . ? C2 C51 1.471(13) . ? C51 C52 1.386(13) . ? C51 C56 1.392(13) . ? C52 C53 1.379(14) . ? C53 C54 1.391(13) . ? C54 C55 1.387(12) . ? C54 C3 1.475(12) . ? C55 C56 1.387(12) . ? C3 O3 1.220(11) . ? C3 C61 1.508(12) . ? C61 C66 1.377(12) . ? C61 C62 1.384(13) . ? C62 C63 1.396(13) . ? C63 C64 1.412(12) . ? C64 C65 1.376(13) . ? C64 C4 1.471(12) . ? C65 C66 1.379(13) . ? C4 C5 1.327(13) . ? C5 C71 1.463(12) . ? C71 C76 1.397(12) . ? C71 C72 1.410(13) . ? C72 C73 1.366(13) . ? C73 N74 1.351(11) . ? N74 C75 1.329(11) . ? C75 C76 1.377(12) . ? N81 C85 1.355(11) . ? N81 N82 1.375(9) . ? N82 C83 1.361(11) . ? C83 C84 1.390(13) . ? C83 C87 1.508(13) . ? C84 C85 1.372(13) . ? C85 C86 1.492(12) . ? N91 C95 1.353(12) . ? N91 N92 1.381(10) . ? N92 C93 1.351(11) . ? C93 C94 1.397(13) . ? C93 C97 1.496(12) . ? C94 C95 1.368(13) . ? C95 C96 1.497(13) . ? N01 C05 1.367(12) . ? N01 N02 1.380(10) . ? N02 C03 1.338(12) . ? C03 C04 1.407(13) . ? C03 C07 1.468(14) . ? C04 C05 1.357(14) . ? C05 C06 1.504(13) . ? C101 C106 1.06(5) . ? C101 C105 1.42(6) . ? C101 C102 1.42(6) . ? C102 C106 1.89(6) . ? C103 C104 0.76(3) . ? C104 C105 1.58(5) . ? C105 C106 1.69(5) . ? C201 C202 1.68(4) . ? C202 C203 1.84(3) . ? C203 C204 1.52(3) . ? C204 C205 1.57(3) . ? C301 C302 1.54(3) . ? C302 O303 1.48(3) . ? O303 C304 1.41(2) . ? C304 C305 1.49(2) . ? 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 N1' 90.4(11) . . ? N1 Mo1 N12 93.7(9) . . ? N1' Mo1 N12 96.4(6) . . ? N1 Mo1 N41 91.1(9) . . ? N1' Mo1 N41 89.9(6) . . ? N12 Mo1 N41 172.0(3) . . ? N1 Mo1 N22 178.1(10) . . ? N1' Mo1 N22 91.2(6) . . ? N12 Mo1 N22 85.1(3) . . ? N41 Mo1 N22 89.9(3) . . ? N1 Mo1 N32 94.4(10) . . ? N1' Mo1 N32 175.1(6) . . ? N12 Mo1 N32 84.4(3) . . ? N41 Mo1 N32 88.9(3) . . ? N22 Mo1 N32 84.0(3) . . ? N1 Mo1 Cl1 92.6(10) . . ? N1' Mo1 Cl1 3.9(6) . . ? N12 Mo1 Cl1 93.0(3) . . ? N41 Mo1 Cl1 93.1(3) . . ? N22 Mo1 Cl1 89.0(3) . . ? N32 Mo1 Cl1 172.7(4) . . ? N1 Mo1 Cl1' 3.0(10) . . ? N1' Mo1 Cl1' 92.7(6) . . ? N12 Mo1 Cl1' 95.5(3) . . ? N41 Mo1 Cl1' 89.1(2) . . ? N22 Mo1 Cl1' 176.0(2) . . ? N32 Mo1 Cl1' 92.1(2) . . ? Cl1 Mo1 Cl1' 94.9(3) . . ? N2' Mo2 N2 87.6(11) . . ? N2' Mo2 N02 97.8(8) . . ? N2 Mo2 N02 97.4(9) . . ? N2' Mo2 N74 91.0(8) . . ? N2 Mo2 N74 87.3(9) . . ? N02 Mo2 N74 170.2(3) . . ? N2' Mo2 N82 94.5(8) . . ? N2 Mo2 N82 177.6(10) . . ? N02 Mo2 N82 83.5(3) . . ? N74 Mo2 N82 91.6(3) . . ? N2' Mo2 N92 177.3(8) . . ? N2 Mo2 N92 93.4(9) . . ? N02 Mo2 N92 84.5(3) . . ? N74 Mo2 N92 86.5(3) . . ? N82 Mo2 N92 84.4(3) . . ? N2' Mo2 Cl2' 91.3(8) . . ? N2 Mo2 Cl2' 6.4(10) . . ? N02 Mo2 Cl2' 91.6(4) . . ? N74 Mo2 Cl2' 92.5(4) . . ? N82 Mo2 Cl2' 172.9(4) . . ? N92 Mo2 Cl2' 89.9(4) . . ? N2' Mo2 Cl2 4.7(8) . . ? N2 Mo2 Cl2 91.3(9) . . ? N02 Mo2 Cl2 100.2(3) . . ? N74 Mo2 Cl2 88.3(3) . . ? N82 Mo2 Cl2 90.7(3) . . ? N92 Mo2 Cl2 172.8(3) . . ? Cl2' Mo2 Cl2 95.3(4) . . ? N21 B1 N11 109.7(8) . . ? N21 B1 N31 110.1(7) . . ? N11 B1 N31 107.8(8) . . ? N91 B2 N01 109.1(8) . . ? N91 B2 N81 108.0(7) . . ? N01 B2 N81 108.1(8) . . ? Cl1' N1 O1 8.4(17) . . ? Cl1' N1 Mo1 170.7(30) . . ? O1 N1 Mo1 173.0(28) . . ? Cl1 N1' O1' 19.0(23) . . ? Cl1 N1' Mo1 163.8(29) . . ? O1' N1' Mo1 176.3(22) . . ? Cl1' O1 N1 9.8(21) . . ? Cl1 O1' N1' 19.0(23) . . ? O1' Cl1 N1' 142.1(45) . . ? O1' Cl1 Mo1 154.3(34) . . ? N1' Cl1 Mo1 12.4(23) . . ? O1 Cl1' N1 161.7(37) . . ? O1 Cl1' Mo1 165.4(34) . . ? N1 Cl1' Mo1 6.3(20) . . ? Cl2' N2 O2 23.8(36) . . ? Cl2' N2 Mo2 152.5(53) . . ? O2 N2 Mo2 171.9(40) . . ? Cl2 N2' O2' 14.8(21) . . ? Cl2 N2' Mo2 163.3(27) . . ? O2' N2' Mo2 172.9(26) . . ? Cl2' O2 N2 24.3(32) . . ? Cl2 O2' N2' 15.2(22) . . ? O2' Cl2 N2' 150.1(43) . . ? O2' Cl2 Mo2 160.3(35) . . ? N2' Cl2 Mo2 12.0(20) . . ? O2 Cl2' N2 131.9(67) . . ? O2 Cl2' Mo2 151.6(43) . . ? N2 Cl2' Mo2 21.1(44) . . ? C15 N11 N12 108.0(8) . . ? C15 N11 B1 132.0(8) . . ? N12 N11 B1 120.0(7) . . ? C13 N12 N11 107.5(7) . . ? C13 N12 Mo1 133.3(7) . . ? N11 N12 Mo1 119.2(5) . . ? N12 C13 C14 108.7(9) . . ? N12 C13 C17 122.9(9) . . ? C14 C13 C17 128.3(9) . . ? C15 C14 C13 106.6(9) . . ? N11 C15 C14 109.3(9) . . ? N11 C15 C16 121.3(10) . . ? C14 C15 C16 129.4(9) . . ? C25 N21 N22 109.5(7) . . ? C25 N21 B1 129.1(7) . . ? N22 N21 B1 121.3(7) . . ? C23 N22 N21 107.0(7) . . ? C23 N22 Mo1 134.6(6) . . ? N21 N22 Mo1 117.5(5) . . ? N22 C23 C24 109.4(8) . . ? N22 C23 C27 123.0(9) . . ? C24 C23 C27 127.6(9) . . ? C23 C24 C25 107.7(9) . . ? N21 C25 C24 106.3(8) . . ? N21 C25 C26 123.7(9) . . ? C24 C25 C26 130.0(10) . . ? C35 N31 N32 109.5(7) . . ? C35 N31 B1 130.3(7) . . ? N32 N31 B1 120.0(7) . . ? C33 N32 N31 106.6(7) . . ? C33 N32 Mo1 135.2(6) . . ? N31 N32 Mo1 118.1(5) . . ? N32 C33 C34 108.9(8) . . ? N32 C33 C37 122.8(8) . . ? C34 C33 C37 128.3(9) . . ? C35 C34 C33 107.3(8) . . ? N31 C35 C34 107.7(8) . . ? N31 C35 C36 122.8(9) . . ? C34 C35 C36 129.5(9) . . ? C42 N41 C46 115.6(8) . . ? C42 N41 Mo1 120.4(6) . . ? C46 N41 Mo1 123.9(6) . . ? N41 C42 C43 123.3(9) . . ? C42 C43 C44 121.3(9) . . ? C43 C44 C45 115.5(8) . . ? C43 C44 C1 123.2(8) . . ? C45 C44 C1 121.3(9) . . ? C46 C45 C44 120.0(9) . . ? N41 C46 C45 124.2(8) . . ? C2 C1 C44 123.3(10) . . ? C1 C2 C51 128.9(10) . . ? C52 C51 C56 119.0(9) . . ? C52 C51 C2 118.4(9) . . ? C56 C51 C2 122.5(9) . . ? C53 C52 C51 120.5(10) . . ? C52 C53 C54 121.3(9) . . ? C55 C54 C53 117.8(8) . . ? C55 C54 C3 120.3(8) . . ? C53 C54 C3 121.9(8) . . ? C56 C55 C54 121.5(9) . . ? C55 C56 C51 119.9(9) . . ? O3 C3 C54 121.3(8) . . ? O3 C3 C61 119.4(8) . . ? C54 C3 C61 119.3(8) . . ? C66 C61 C62 119.1(8) . . ? C66 C61 C3 119.5(9) . . ? C62 C61 C3 121.4(8) . . ? C61 C62 C63 120.4(9) . . ? C62 C63 C64 119.8(9) . . ? C65 C64 C63 118.6(8) . . ? C65 C64 C4 119.2(8) . . ? C63 C64 C4 122.1(8) . . ? C64 C65 C66 120.8(9) . . ? C61 C66 C65 121.3(10) . . ? C5 C4 C64 127.7(9) . . ? C4 C5 C71 125.2(9) . . ? C76 C71 C72 117.2(8) . . ? C76 C71 C5 123.9(9) . . ? C72 C71 C5 118.8(8) . . ? C73 C72 C71 119.1(9) . . ? N74 C73 C72 123.8(9) . . ? C75 N74 C73 116.7(8) . . ? C75 N74 Mo2 122.2(6) . . ? C73 N74 Mo2 121.1(6) . . ? N74 C75 C76 124.3(8) . . ? C75 C76 C71 118.9(9) . . ? C85 N81 N82 110.3(7) . . ? C85 N81 B2 129.2(7) . . ? N82 N81 B2 120.5(7) . . ? C83 N82 N81 105.3(7) . . ? C83 N82 Mo2 135.2(6) . . ? N81 N82 Mo2 118.6(5) . . ? N82 C83 C84 110.3(8) . . ? N82 C83 C87 122.4(8) . . ? C84 C83 C87 127.3(9) . . ? C85 C84 C83 105.9(8) . . ? N81 C85 C84 108.1(8) . . ? N81 C85 C86 122.9(8) . . ? C84 C85 C86 129.0(9) . . ? C95 N91 N92 109.5(7) . . ? C95 N91 B2 129.4(8) . . ? N92 N91 B2 121.0(7) . . ? C93 N92 N91 106.5(7) . . ? C93 N92 Mo2 135.1(6) . . ? N91 N92 Mo2 117.5(5) . . ? N92 C93 C94 109.3(8) . . ? N92 C93 C97 122.9(8) . . ? C94 C93 C97 127.9(9) . . ? C95 C94 C93 106.6(9) . . ? N91 C95 C94 108.2(9) . . ? N91 C95 C96 122.4(9) . . ? C94 C95 C96 129.4(10) . . ? C05 N01 N02 108.6(8) . . ? C05 N01 B2 129.5(8) . . ? N02 N01 B2 121.3(7) . . ? C03 N02 N01 108.2(7) . . ? C03 N02 Mo2 133.5(7) . . ? N01 N02 Mo2 118.2(5) . . ? N02 C03 C04 107.8(9) . . ? N02 C03 C07 122.9(9) . . ? C04 C03 C07 129.3(9) . . ? C05 C04 C03 107.8(9) . . ? C04 C05 N01 107.7(9) . . ? C04 C05 C06 130.6(9) . . ? N01 C05 C06 121.7(9) . . ? C106 C101 C105 85.2(43) . . ? C106 C101 C102 98.3(48) . . ? C105 C101 C102 144.8(54) . . ? C101 C102 C106 33.6(24) . . ? C103 C104 C105 135.9(36) . . ? C101 C105 C104 117.6(41) . . ? C101 C105 C106 38.4(24) . . ? C104 C105 C106 109.4(29) . . ? C101 C106 C105 56.4(32) . . ? C101 C106 C102 48.1(32) . . ? C105 C106 C102 97.9(26) . . ? C201 C202 C203 88.0(20) . . ? C204 C203 C202 94.1(17) . . ? C203 C204 C205 97.5(20) . . ? O303 C302 C301 107.5(21) . . ? C304 O303 C302 113.4(16) . . ? O303 C304 C305 110.4(16) . . ? _refine_diff_density_max 1.558 _refine_diff_density_min -0.670 _refine_diff_density_rms 0.129