Supplementary Material (ESI) for Chemical Communications This journal is (C) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Burkholder, Eric' 'Finn, R. C.' 'Zubieta, Jon' _publ_contact_author_name 'Prof Jon Zubieta' _publ_contact_author_address ; Department of Chemistry Syracuse University Syracuse New York 13244 UNITED STATES OF AMERICA ; _publ_contact_author_email JAZUBIET@SYR.EDU data_p-1 _database_code_CSD 165559 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H31 Cu2 Mo5 N6 O23 P2' _chemical_formula_weight 1560.37 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3132(6) _cell_length_b 12.8735(7) _cell_length_c 18.2974(10) _cell_angle_alpha 71.6900(10) _cell_angle_beta 82.9100(10) _cell_angle_gamma 65.5800(10) _cell_volume 2303.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.250 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1518 _exptl_absorpt_coefficient_mu 2.384 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15753 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.1543 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.17 _diffrn_reflns_theta_max 28.29 _reflns_number_total 10748 _reflns_number_gt 5996 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0580P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10748 _refine_ls_number_parameters 645 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1258 _refine_ls_R_factor_gt 0.0545 _refine_ls_wR_factor_ref 0.1463 _refine_ls_wR_factor_gt 0.1060 _refine_ls_goodness_of_fit_ref 0.963 _refine_ls_restrained_S_all 0.963 _refine_ls_shift/su_max 0.043 _refine_ls_shift/su_mean 0.002 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 0.12237(7) 0.81541(7) 0.34571(4) 0.01238(18) Uani 1 1 d . . . Mo2 Mo 0.35251(8) 0.92698(7) 0.28429(4) 0.01214(18) Uani 1 1 d . . . Mo3 Mo 0.14364(8) 0.63228(7) 0.23950(5) 0.01406(19) Uani 1 1 d . . . Mo4 Mo 0.40177(8) 0.60329(7) 0.12196(5) 0.0164(2) Uani 1 1 d . . . Mo5 Mo 0.57159(8) 0.74099(7) 0.16460(5) 0.01549(19) Uani 1 1 d . . . Cu1 Cu -0.23206(11) 0.91604(10) 0.37526(6) 0.0162(3) Uani 1 1 d . . . Cu2 Cu 0.22151(11) 1.14022(10) 0.12326(6) 0.0161(3) Uani 1 1 d . . . P1 P 0.4228(2) 0.6210(2) 0.30772(13) 0.0121(5) Uani 1 1 d . . . P2 P 0.2136(2) 0.8789(2) 0.14673(13) 0.0147(5) Uani 1 1 d . . . O1 O -0.0427(6) 0.9027(5) 0.3314(3) 0.0158(14) Uani 1 1 d . . . O2 O 0.1402(6) 0.7736(6) 0.4433(3) 0.0191(15) Uani 1 1 d . . . O3 O 0.1351(6) 0.6682(5) 0.3366(3) 0.0152(14) Uani 1 1 d . . . O4 O 0.1347(6) 0.8261(5) 0.2109(3) 0.0139(14) Uani 1 1 d . . . O5 O 0.1793(5) 0.9435(5) 0.3180(3) 0.0144(14) Uani 1 1 d . . . O6 O 0.3314(5) 0.7457(5) 0.3181(3) 0.0105(13) Uani 1 1 d . . . O7 O -0.0149(6) 0.6945(6) 0.2138(4) 0.0291(18) Uani 1 1 d . . . O8 O 0.1742(6) 0.4842(5) 0.2760(4) 0.0199(15) Uani 1 1 d . . . O9 O 0.2184(6) 0.6437(5) 0.1402(3) 0.0165(15) Uani 1 1 d . . . O10 O 0.3606(5) 0.5865(5) 0.2539(3) 0.0113(13) Uani 1 1 d . . . O11 O 0.4598(6) 0.4520(5) 0.1452(4) 0.0210(15) Uani 1 1 d . . . O12 O 0.3962(7) 0.6491(6) 0.0243(4) 0.0292(18) Uani 1 1 d . . . O13 O 0.3485(6) 0.7844(5) 0.1364(3) 0.0195(15) Uani 1 1 d . . . O14 O 0.5645(6) 0.6160(5) 0.1361(3) 0.0191(15) Uani 1 1 d . . . O15 O 0.5583(7) 0.8462(5) 0.0743(4) 0.0239(16) Uani 1 1 d . . . O16 O 0.7329(6) 0.6883(6) 0.1841(4) 0.0240(16) Uani 1 1 d . . . O17 O 0.4880(5) 0.8545(5) 0.2215(3) 0.0130(14) Uani 1 1 d . . . O18 O 0.5519(6) 0.6240(5) 0.2780(3) 0.0155(14) Uani 1 1 d . . . O19 O 0.2314(6) 0.9784(5) 0.1674(3) 0.0159(14) Uani 1 1 d . . . O20 O 0.3245(6) 1.0751(5) 0.2437(3) 0.0161(14) Uani 1 1 d . . . O21 O 0.4319(6) 0.8900(5) 0.3676(3) 0.0197(15) Uani 1 1 d . . . O22 O 0.3822(7) 1.0775(6) 0.0673(4) 0.0333(19) Uani 1 1 d . . . O100 O 0.8714(9) 0.7808(8) 0.0550(5) 0.063(3) Uani 1 1 d . . . N1 N -0.2974(7) 0.9831(6) 0.2700(4) 0.0146(17) Uani 1 1 d . . . N2 N -0.3806(7) 1.0670(6) 0.3869(4) 0.0128(16) Uani 1 1 d . . . N3 N -0.1572(7) 0.8595(7) 0.4794(4) 0.0170(18) Uani 1 1 d . . . N4 N -0.2094(7) 0.7413(6) 0.4040(4) 0.0167(18) Uani 1 1 d . . . N5 N 0.2033(8) 1.3094(7) 0.0822(4) 0.0178(18) Uani 1 1 d . . . N6 N 0.0447(7) 1.2168(7) 0.1641(4) 0.0163(17) Uani 1 1 d . . . C1 C -0.2452(10) 0.9352(9) 0.2122(6) 0.026(2) Uani 1 1 d . . . H1 H -0.1806 0.8585 0.2232 0.031 Uiso 1 1 calc R . . C2 C -0.2856(10) 0.9976(9) 0.1360(6) 0.031(3) Uani 1 1 d . . . H2 H -0.2502 0.9613 0.0973 0.037 Uiso 1 1 calc R . . C3 C -0.3783(10) 1.1138(9) 0.1180(6) 0.029(3) Uani 1 1 d . . . H3 H -0.4034 1.1579 0.0673 0.035 Uiso 1 1 calc R . . C4 C -0.4324(9) 1.1619(8) 0.1788(6) 0.021(2) Uani 1 1 d . . . H4 H -0.4953 1.2394 0.1686 0.026 Uiso 1 1 calc R . . C5 C -0.3944(8) 1.0967(8) 0.2528(5) 0.015(2) Uani 1 1 d . . . C6 C -0.4453(9) 1.1387(8) 0.3211(5) 0.016(2) Uani 1 1 d . . . C7 C -0.5531(9) 1.2425(8) 0.3170(5) 0.018(2) Uani 1 1 d . . . H7 H -0.5960 1.2897 0.2704 0.022 Uiso 1 1 calc R . . C8 C -0.5968(9) 1.2754(8) 0.3847(5) 0.020(2) Uani 1 1 d . . . H8 H -0.6698 1.3448 0.3839 0.024 Uiso 1 1 calc R . . C9 C -0.5314(8) 1.2048(8) 0.4511(6) 0.020(2) Uani 1 1 d . . . H9 H -0.5577 1.2264 0.4963 0.023 Uiso 1 1 calc R . . C10 C -0.4246(8) 1.0996(8) 0.4519(6) 0.019(2) Uani 1 1 d . . . H10 H -0.3822 1.0503 0.4983 0.023 Uiso 1 1 calc R . . C11 C -0.1247(9) 0.9224(8) 0.5119(5) 0.019(2) Uani 1 1 d . . . H11 H -0.1366 1.0001 0.4838 0.023 Uiso 1 1 calc R . . C12 C -0.0741(9) 0.8788(9) 0.5851(6) 0.025(2) Uani 1 1 d . . . H12 H -0.0535 0.9262 0.6063 0.030 Uiso 1 1 calc R . . C13 C -0.0548(9) 0.7638(9) 0.6263(6) 0.026(2) Uani 1 1 d . . . H13 H -0.0232 0.7331 0.6765 0.031 Uiso 1 1 calc R . . C14 C -0.0822(9) 0.6942(8) 0.5932(5) 0.020(2) Uani 1 1 d . . . H14 H -0.0661 0.6151 0.6200 0.024 Uiso 1 1 calc R . . C15 C -0.1348(9) 0.7439(8) 0.5187(5) 0.017(2) Uani 1 1 d . . . C16 C -0.1647(8) 0.6773(8) 0.4768(5) 0.015(2) Uani 1 1 d . . . C17 C -0.1518(8) 0.5602(8) 0.5071(5) 0.016(2) Uani 1 1 d . . . H17 H -0.1246 0.5185 0.5579 0.019 Uiso 1 1 calc R . . C18 C -0.1795(9) 0.5061(8) 0.4617(5) 0.019(2) Uani 1 1 d . . . H18 H -0.1712 0.4274 0.4813 0.022 Uiso 1 1 calc R . . C19 C -0.2194(9) 0.5687(8) 0.3874(6) 0.019(2) Uani 1 1 d . . . H19 H -0.2352 0.5325 0.3552 0.022 Uiso 1 1 calc R . . C20 C -0.2359(9) 0.6862(9) 0.3611(6) 0.024(2) Uani 1 1 d . . . H20 H -0.2668 0.7294 0.3112 0.028 Uiso 1 1 calc R . . C21 C 0.2868(10) 1.3496(9) 0.0392(5) 0.022(2) Uani 1 1 d . . . H21 H 0.3627 1.2943 0.0252 0.027 Uiso 1 1 calc R . . C22 C 0.2697(10) 1.4670(8) 0.0137(5) 0.024(2) Uani 1 1 d . . . H22 H 0.3327 1.4909 -0.0150 0.028 Uiso 1 1 calc R . . C23 C 0.1525(10) 1.5494(8) 0.0331(5) 0.019(2) Uani 1 1 d . . . H23 H 0.1338 1.6307 0.0154 0.023 Uiso 1 1 calc R . . C24 C 0.0657(9) 1.5081(9) 0.0784(5) 0.021(2) Uani 1 1 d . . . H24 H -0.0103 1.5616 0.0939 0.025 Uiso 1 1 calc R . . C25 C 0.0896(9) 1.3898(8) 0.1011(5) 0.016(3) Uani 0.99(3) 1 d P . . C26 C 0.0000(9) 1.3380(8) 0.1470(5) 0.017(2) Uani 1 1 d . . . C27 C -0.1224(9) 1.4041(9) 0.1711(6) 0.026(2) Uani 1 1 d . . . H27 H -0.1517 1.4865 0.1591 0.031 Uiso 1 1 calc R . . C28 C -0.2002(10) 1.3470(9) 0.2128(6) 0.031(3) Uani 1 1 d . . . H28 H -0.2824 1.3903 0.2286 0.037 Uiso 1 1 calc R . . C29 C -0.1539(9) 1.2258(9) 0.2303(6) 0.027(3) Uani 1 1 d . . . H29 H -0.2043 1.1856 0.2587 0.033 Uiso 1 1 calc R . . C30 C -0.0317(10) 1.1626(9) 0.2057(6) 0.026(2) Uani 1 1 d . . . H30 H -0.0014 1.0801 0.2184 0.031 Uiso 1 1 calc R . . C31 C 0.4460(9) 0.5146(8) 0.3994(5) 0.017(2) Uani 1 1 d . . . H31A H 0.3684 0.4983 0.4127 0.020 Uiso 1 1 calc R . . H31B H 0.5171 0.4408 0.3964 0.020 Uiso 1 1 calc R . . C32 C 0.4756(8) 0.5527(7) 0.4638(4) 0.0115(19) Uani 1 1 d . . . H32A H 0.5409 0.5855 0.4465 0.014 Uiso 1 1 calc R . . H32B H 0.3976 0.6146 0.4757 0.014 Uiso 1 1 calc R . . C33 C 0.1239(11) 0.9454(10) 0.0572(7) 0.037(3) Uiso 1 1 d . . . C34 C -0.003(2) 1.033(2) 0.0544(13) 0.038(6) Uiso 0.50 1 d P . . C35 C 0.085(3) 0.880(3) 0.0244(17) 0.064(8) Uiso 0.50 1 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 0.0098(4) 0.0124(4) 0.0111(4) -0.0014(3) 0.0020(3) -0.0026(3) Mo2 0.0125(4) 0.0147(4) 0.0099(4) -0.0040(3) 0.0005(3) -0.0059(3) Mo3 0.0107(4) 0.0121(4) 0.0174(4) -0.0027(3) -0.0019(3) -0.0032(3) Mo4 0.0265(5) 0.0130(4) 0.0101(4) -0.0040(3) 0.0036(3) -0.0087(4) Mo5 0.0164(4) 0.0157(5) 0.0152(4) -0.0060(3) 0.0071(3) -0.0080(4) Cu1 0.0146(6) 0.0130(6) 0.0129(6) -0.0003(5) 0.0025(5) -0.0008(5) Cu2 0.0201(6) 0.0119(6) 0.0140(6) -0.0006(5) -0.0006(5) -0.0063(5) P1 0.0099(12) 0.0142(13) 0.0089(12) -0.0024(10) 0.0003(9) -0.0024(10) P2 0.0252(14) 0.0128(13) 0.0061(12) -0.0004(10) -0.0017(10) -0.0088(11) O1 0.012(3) 0.011(3) 0.017(3) 0.001(3) 0.005(3) -0.001(3) O2 0.018(4) 0.026(4) 0.015(4) -0.009(3) 0.005(3) -0.010(3) O3 0.012(3) 0.012(3) 0.016(3) 0.000(3) 0.005(3) -0.005(3) O4 0.016(3) 0.013(3) 0.012(3) -0.001(3) -0.004(3) -0.005(3) O5 0.009(3) 0.019(4) 0.012(3) -0.005(3) 0.001(3) -0.003(3) O6 0.006(3) 0.012(3) 0.009(3) -0.003(3) 0.001(2) 0.001(3) O7 0.011(4) 0.018(4) 0.063(5) -0.022(4) -0.009(3) -0.001(3) O8 0.014(4) 0.010(3) 0.027(4) 0.002(3) 0.003(3) -0.002(3) O9 0.022(4) 0.017(4) 0.011(3) -0.005(3) -0.003(3) -0.007(3) O10 0.012(3) 0.009(3) 0.012(3) -0.004(3) 0.000(2) -0.003(3) O11 0.028(4) 0.018(4) 0.019(4) -0.008(3) 0.003(3) -0.010(3) O12 0.054(5) 0.019(4) 0.013(4) -0.005(3) 0.004(3) -0.013(4) O13 0.032(4) 0.015(4) 0.015(4) -0.008(3) 0.012(3) -0.014(3) O14 0.021(4) 0.024(4) 0.016(4) -0.008(3) 0.005(3) -0.012(3) O15 0.038(4) 0.018(4) 0.017(4) -0.008(3) 0.014(3) -0.014(3) O16 0.023(4) 0.029(4) 0.029(4) -0.015(3) 0.013(3) -0.017(3) O17 0.012(3) 0.015(3) 0.009(3) -0.004(3) 0.003(2) -0.004(3) O18 0.011(3) 0.017(3) 0.016(3) -0.002(3) 0.005(3) -0.006(3) O19 0.024(4) 0.010(3) 0.014(3) -0.006(3) -0.002(3) -0.006(3) O20 0.014(3) 0.014(3) 0.020(4) -0.008(3) 0.002(3) -0.004(3) O21 0.021(4) 0.023(4) 0.021(4) -0.010(3) 0.000(3) -0.011(3) O22 0.046(5) 0.015(4) 0.024(4) -0.002(3) 0.018(4) -0.005(4) O100 0.083(7) 0.046(6) 0.059(6) -0.022(5) 0.025(5) -0.027(5) N1 0.010(4) 0.016(4) 0.010(4) 0.000(3) 0.004(3) -0.002(3) N2 0.016(4) 0.013(4) 0.011(4) -0.001(3) 0.003(3) -0.009(3) N3 0.018(4) 0.014(4) 0.014(4) -0.002(3) 0.006(3) -0.004(4) N4 0.014(4) 0.012(4) 0.016(4) -0.004(3) -0.001(3) 0.003(3) N5 0.022(5) 0.013(4) 0.016(4) 0.000(3) -0.003(3) -0.007(4) N6 0.013(4) 0.016(4) 0.015(4) 0.001(3) -0.007(3) -0.003(3) C1 0.025(6) 0.018(6) 0.024(6) -0.001(5) 0.006(5) -0.003(5) C2 0.035(7) 0.027(6) 0.022(6) -0.005(5) 0.014(5) -0.011(5) C3 0.035(7) 0.021(6) 0.024(6) 0.002(5) -0.003(5) -0.009(5) C4 0.020(5) 0.013(5) 0.026(6) -0.001(4) -0.004(4) -0.003(4) C5 0.009(5) 0.013(5) 0.025(5) -0.004(4) 0.002(4) -0.010(4) C6 0.013(5) 0.014(5) 0.025(6) -0.007(4) 0.004(4) -0.010(4) C7 0.017(5) 0.018(5) 0.023(6) -0.005(4) -0.002(4) -0.011(4) C8 0.010(5) 0.017(5) 0.026(6) -0.006(4) -0.003(4) 0.001(4) C9 0.011(5) 0.017(5) 0.030(6) -0.012(5) 0.006(4) -0.002(4) C10 0.008(5) 0.024(6) 0.026(6) -0.011(5) 0.004(4) -0.006(4) C11 0.024(6) 0.010(5) 0.023(6) -0.006(4) 0.011(4) -0.007(4) C12 0.022(6) 0.027(6) 0.027(6) -0.019(5) 0.004(5) -0.002(5) C13 0.019(6) 0.031(6) 0.020(6) -0.008(5) 0.004(4) -0.003(5) C14 0.020(5) 0.015(5) 0.014(5) 0.006(4) 0.002(4) -0.004(4) C15 0.014(5) 0.024(6) 0.010(5) 0.000(4) 0.004(4) -0.008(4) C16 0.008(5) 0.016(5) 0.017(5) -0.003(4) 0.008(4) -0.005(4) C17 0.014(5) 0.010(5) 0.016(5) 0.002(4) 0.001(4) -0.002(4) C18 0.019(5) 0.012(5) 0.020(5) -0.001(4) 0.004(4) -0.006(4) C19 0.017(5) 0.017(5) 0.025(6) -0.004(4) -0.003(4) -0.010(4) C20 0.008(5) 0.031(6) 0.027(6) -0.006(5) 0.003(4) -0.006(5) C21 0.035(6) 0.032(6) 0.005(5) -0.005(4) 0.002(4) -0.017(5) C22 0.034(6) 0.019(6) 0.020(6) -0.002(4) -0.002(5) -0.015(5) C23 0.033(6) 0.009(5) 0.011(5) 0.010(4) -0.012(4) -0.010(4) C24 0.014(5) 0.028(6) 0.024(6) -0.010(5) -0.001(4) -0.008(5) C25 0.017(6) 0.022(6) 0.006(5) 0.001(4) -0.010(4) -0.006(4) C26 0.014(5) 0.012(5) 0.021(5) 0.001(4) -0.004(4) -0.005(4) C27 0.021(6) 0.023(6) 0.030(6) 0.000(5) -0.006(5) -0.011(5) C28 0.016(6) 0.027(6) 0.039(7) -0.007(5) -0.007(5) 0.000(5) C29 0.015(5) 0.018(6) 0.032(6) 0.009(5) 0.001(5) -0.003(5) C30 0.034(7) 0.016(5) 0.026(6) 0.007(4) -0.009(5) -0.014(5) C31 0.015(5) 0.012(5) 0.016(5) -0.003(4) 0.002(4) -0.001(4) C32 0.010(4) 0.007(5) 0.007(4) 0.006(4) 0.001(3) 0.001(4) _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 O2 1.707(6) . ? Mo1 O1 1.737(6) . ? Mo1 O3 1.898(6) . ? Mo1 O5 1.914(6) . ? Mo1 O6 2.211(6) . ? Mo1 O4 2.417(6) . ? Mo2 O21 1.699(6) . ? Mo2 O20 1.719(6) . ? Mo2 O17 1.896(6) . ? Mo2 O5 1.925(6) . ? Mo2 O6 2.325(6) . ? Mo2 O19 2.445(6) . ? Mo3 O7 1.692(6) . ? Mo3 O8 1.706(6) . ? Mo3 O9 1.895(6) . ? Mo3 O3 1.955(6) . ? Mo3 O10 2.303(6) . ? Mo3 O4 2.343(6) . ? Mo4 O12 1.698(6) . ? Mo4 O11 1.702(6) . ? Mo4 O9 1.932(6) . ? Mo4 O14 1.969(6) . ? Mo4 O13 2.249(6) . ? Mo4 O10 2.359(6) . ? Mo5 O16 1.704(6) . ? Mo5 O15 1.753(6) . ? Mo5 O14 1.874(6) . ? Mo5 O17 1.920(6) . ? Mo5 O18 2.196(6) . ? Mo5 O13 2.433(7) . ? Cu1 N1 1.944(7) . ? Cu1 N3 1.973(7) . ? Cu1 N2 2.030(7) . ? Cu1 N4 2.053(8) . ? Cu1 O1 2.150(6) . ? Cu2 O19 1.943(6) . ? Cu2 O22 1.962(7) . ? Cu2 N5 1.998(8) . ? Cu2 N6 1.999(8) . ? Cu2 O20 2.363(6) . ? P1 O18 1.506(6) . ? P1 O10 1.539(6) . ? P1 O6 1.567(6) . ? P1 C31 1.768(9) . ? P2 O19 1.536(6) . ? P2 O4 1.543(6) . ? P2 O13 1.543(7) . ? P2 C33 1.805(11) . ? N1 C1 1.342(11) . ? N1 C5 1.383(11) . ? N2 C6 1.342(11) . ? N2 C10 1.353(11) . ? N3 C11 1.323(11) . ? N3 C15 1.362(11) . ? N4 C20 1.339(12) . ? N4 C16 1.357(11) . ? N5 C21 1.321(12) . ? N5 C25 1.363(11) . ? N6 C30 1.347(12) . ? N6 C26 1.367(11) . ? C1 C2 1.395(13) . ? C2 C3 1.387(13) . ? C3 C4 1.395(13) . ? C4 C5 1.361(12) . ? C5 C6 1.475(12) . ? C6 C7 1.375(12) . ? C7 C8 1.402(13) . ? C8 C9 1.350(12) . ? C9 C10 1.390(12) . ? C11 C12 1.375(13) . ? C12 C13 1.370(14) . ? C13 C14 1.372(13) . ? C14 C15 1.401(12) . ? C15 C16 1.468(13) . ? C16 C17 1.383(12) . ? C17 C18 1.373(12) . ? C18 C19 1.365(12) . ? C19 C20 1.373(13) . ? C21 C22 1.370(13) . ? C22 C23 1.402(13) . ? C23 C24 1.375(13) . ? C24 C25 1.363(13) . ? C25 C26 1.474(13) . ? C26 C27 1.396(13) . ? C27 C28 1.383(14) . ? C28 C29 1.365(14) . ? C29 C30 1.386(14) . ? C31 C32 1.530(11) . ? C32 C32 1.527(15) 2_666 ? C33 C35 1.40(3) . ? C33 C34 1.41(2) . ? C34 C35 1.63(3) 2_575 ? C34 C35 2.02(4) . ? C35 C34 1.63(3) 2_575 ? 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 O2 Mo1 O1 103.3(3) . . ? O2 Mo1 O3 97.9(3) . . ? O1 Mo1 O3 102.2(3) . . ? O2 Mo1 O5 99.3(3) . . ? O1 Mo1 O5 97.1(3) . . ? O3 Mo1 O5 150.4(2) . . ? O2 Mo1 O6 96.9(2) . . ? O1 Mo1 O6 158.2(2) . . ? O3 Mo1 O6 83.0(2) . . ? O5 Mo1 O6 71.2(2) . . ? O2 Mo1 O4 166.2(2) . . ? O1 Mo1 O4 87.6(2) . . ? O3 Mo1 O4 71.2(2) . . ? O5 Mo1 O4 87.6(2) . . ? O6 Mo1 O4 73.9(2) . . ? O21 Mo2 O20 103.3(3) . . ? O21 Mo2 O17 102.4(3) . . ? O20 Mo2 O17 101.4(3) . . ? O21 Mo2 O5 103.2(3) . . ? O20 Mo2 O5 99.2(3) . . ? O17 Mo2 O5 142.2(3) . . ? O21 Mo2 O6 92.4(2) . . ? O20 Mo2 O6 162.1(2) . . ? O17 Mo2 O6 83.2(2) . . ? O5 Mo2 O6 68.5(2) . . ? O21 Mo2 O19 177.8(3) . . ? O20 Mo2 O19 77.7(2) . . ? O17 Mo2 O19 79.2(2) . . ? O5 Mo2 O19 74.6(2) . . ? O6 Mo2 O19 86.27(19) . . ? O7 Mo3 O8 103.0(3) . . ? O7 Mo3 O9 98.9(3) . . ? O8 Mo3 O9 103.1(3) . . ? O7 Mo3 O3 101.8(3) . . ? O8 Mo3 O3 98.4(3) . . ? O9 Mo3 O3 145.7(3) . . ? O7 Mo3 O10 166.8(3) . . ? O8 Mo3 O10 89.1(3) . . ? O9 Mo3 O10 73.0(2) . . ? O3 Mo3 O10 81.1(2) . . ? O7 Mo3 O4 87.6(3) . . ? O8 Mo3 O4 167.1(3) . . ? O9 Mo3 O4 82.0(2) . . ? O3 Mo3 O4 72.0(2) . . ? O10 Mo3 O4 81.0(2) . . ? O12 Mo4 O11 104.3(3) . . ? O12 Mo4 O9 97.9(3) . . ? O11 Mo4 O9 101.2(3) . . ? O12 Mo4 O14 98.5(3) . . ? O11 Mo4 O14 97.9(3) . . ? O9 Mo4 O14 150.9(2) . . ? O12 Mo4 O13 96.0(3) . . ? O11 Mo4 O13 158.8(3) . . ? O9 Mo4 O13 81.8(2) . . ? O14 Mo4 O13 72.7(2) . . ? O12 Mo4 O10 164.9(3) . . ? O11 Mo4 O10 88.2(2) . . ? O9 Mo4 O10 71.1(2) . . ? O14 Mo4 O10 87.8(2) . . ? O13 Mo4 O10 72.7(2) . . ? O16 Mo5 O15 101.5(3) . . ? O16 Mo5 O14 101.3(3) . . ? O15 Mo5 O14 100.7(3) . . ? O16 Mo5 O17 104.9(3) . . ? O15 Mo5 O17 96.2(3) . . ? O14 Mo5 O17 145.2(3) . . ? O16 Mo5 O18 88.0(3) . . ? O15 Mo5 O18 170.2(3) . . ? O14 Mo5 O18 79.5(2) . . ? O17 Mo5 O18 78.9(2) . . ? O16 Mo5 O13 170.9(3) . . ? O15 Mo5 O13 82.5(3) . . ? O14 Mo5 O13 69.9(2) . . ? O17 Mo5 O13 82.5(2) . . ? O18 Mo5 O13 88.4(2) . . ? N1 Cu1 N3 174.2(3) . . ? N1 Cu1 N2 81.6(3) . . ? N3 Cu1 N2 97.2(3) . . ? N1 Cu1 N4 104.1(3) . . ? N3 Cu1 N4 80.9(3) . . ? N2 Cu1 N4 133.2(3) . . ? N1 Cu1 O1 88.9(3) . . ? N3 Cu1 O1 87.2(3) . . ? N2 Cu1 O1 125.7(3) . . ? N4 Cu1 O1 101.0(3) . . ? O19 Cu2 O22 88.7(3) . . ? O19 Cu2 N5 176.7(3) . . ? O22 Cu2 N5 94.5(3) . . ? O19 Cu2 N6 94.9(3) . . ? O22 Cu2 N6 171.1(3) . . ? N5 Cu2 N6 82.0(3) . . ? O19 Cu2 O20 76.1(2) . . ? O22 Cu2 O20 95.2(3) . . ? N5 Cu2 O20 103.0(3) . . ? N6 Cu2 O20 93.5(3) . . ? O18 P1 O10 111.6(3) . . ? O18 P1 O6 109.0(3) . . ? O10 P1 O6 111.0(3) . . ? O18 P1 C31 109.0(4) . . ? O10 P1 C31 108.6(4) . . ? O6 P1 C31 107.6(4) . . ? O19 P2 O4 108.7(3) . . ? O19 P2 O13 108.9(4) . . ? O4 P2 O13 112.3(3) . . ? O19 P2 C33 107.6(4) . . ? O4 P2 C33 109.5(5) . . ? O13 P2 C33 109.7(4) . . ? Mo1 O1 Cu1 143.7(3) . . ? Mo1 O3 Mo3 125.0(3) . . ? P2 O4 Mo3 124.3(3) . . ? P2 O4 Mo1 128.7(3) . . ? Mo3 O4 Mo1 91.8(2) . . ? Mo1 O5 Mo2 123.7(3) . . ? P1 O6 Mo1 129.8(3) . . ? P1 O6 Mo2 132.4(3) . . ? Mo1 O6 Mo2 96.5(2) . . ? Mo3 O9 Mo4 123.3(3) . . ? P1 O10 Mo3 127.9(3) . . ? P1 O10 Mo4 127.9(3) . . ? Mo3 O10 Mo4 92.5(2) . . ? P2 O13 Mo4 129.5(4) . . ? P2 O13 Mo5 135.7(3) . . ? Mo4 O13 Mo5 92.7(2) . . ? Mo5 O14 Mo4 123.9(3) . . ? Mo2 O17 Mo5 152.2(4) . . ? P1 O18 Mo5 122.1(3) . . ? P2 O19 Cu2 142.0(4) . . ? P2 O19 Mo2 118.7(3) . . ? Cu2 O19 Mo2 97.8(2) . . ? Mo2 O20 Cu2 108.0(3) . . ? C1 N1 C5 118.4(8) . . ? C1 N1 Cu1 125.4(6) . . ? C5 N1 Cu1 115.6(6) . . ? C6 N2 C10 117.7(8) . . ? C6 N2 Cu1 113.7(6) . . ? C10 N2 Cu1 128.5(6) . . ? C11 N3 C15 118.9(8) . . ? C11 N3 Cu1 125.8(6) . . ? C15 N3 Cu1 115.3(6) . . ? C20 N4 C16 117.9(8) . . ? C20 N4 Cu1 128.3(6) . . ? C16 N4 Cu1 113.8(6) . . ? C21 N5 C25 118.4(8) . . ? C21 N5 Cu2 127.4(7) . . ? C25 N5 Cu2 114.2(6) . . ? C30 N6 C26 118.3(8) . . ? C30 N6 Cu2 127.5(7) . . ? C26 N6 Cu2 114.2(6) . . ? N1 C1 C2 121.7(9) . . ? C3 C2 C1 120.1(9) . . ? C2 C3 C4 117.5(9) . . ? C5 C4 C3 120.8(9) . . ? C4 C5 N1 121.4(8) . . ? C4 C5 C6 125.2(8) . . ? N1 C5 C6 113.4(8) . . ? N2 C6 C7 123.1(9) . . ? N2 C6 C5 115.1(8) . . ? C7 C6 C5 121.8(9) . . ? C6 C7 C8 118.5(9) . . ? C9 C8 C7 119.0(9) . . ? C8 C9 C10 119.9(9) . . ? N2 C10 C9 121.8(9) . . ? N3 C11 C12 123.3(9) . . ? C13 C12 C11 118.4(10) . . ? C14 C13 C12 119.9(9) . . ? C13 C14 C15 119.0(9) . . ? N3 C15 C14 120.3(9) . . ? N3 C15 C16 115.7(8) . . ? C14 C15 C16 123.9(9) . . ? N4 C16 C17 121.3(9) . . ? N4 C16 C15 114.1(8) . . ? C17 C16 C15 124.6(8) . . ? C18 C17 C16 119.4(9) . . ? C19 C18 C17 119.5(9) . . ? C18 C19 C20 118.8(9) . . ? N4 C20 C19 123.0(9) . . ? N5 C21 C22 124.7(10) . . ? C21 C22 C23 116.7(10) . . ? C24 C23 C22 118.9(9) . . ? C25 C24 C23 120.8(9) . . ? N5 C25 C24 120.4(9) . . ? N5 C25 C26 115.0(8) . . ? C24 C25 C26 124.6(9) . . ? N6 C26 C27 120.8(9) . . ? N6 C26 C25 114.7(8) . . ? C27 C26 C25 124.5(9) . . ? C28 C27 C26 120.0(10) . . ? C29 C28 C27 118.6(10) . . ? C28 C29 C30 120.0(10) . . ? N6 C30 C29 122.2(9) . . ? C32 C31 P1 114.3(6) . . ? C32 C32 C31 111.1(9) 2_666 . ? C35 C33 C34 92.4(16) . . ? C35 C33 P2 122.1(14) . . ? C34 C33 P2 118.9(12) . . ? C33 C34 C35 124.8(19) . 2_575 ? C33 C34 C35 43.6(11) . . ? C35 C34 C35 99.4(16) 2_575 . ? C33 C35 C34 110(2) . 2_575 ? C33 C35 C34 44.0(11) . . ? C34 C35 C34 80.6(16) 2_575 . ? _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 1.855 _refine_diff_density_min -1.267 _refine_diff_density_rms 0.254 #====END data_p-1_2 _database_code_CSD 165560 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H35 Cu2 Mo5 N6 O28.50 P2' _chemical_formula_weight 1556.32 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' 'Cu' 'Cu' 0.3201 1.2651 '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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.0806(5) _cell_length_b 14.6803(6) _cell_length_c 15.5760(6) _cell_angle_alpha 107.6130(10) _cell_angle_beta 101.4800(10) _cell_angle_gamma 113.9350(10) _cell_volume 2236.26(16) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.311 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1518 _exptl_absorpt_coefficient_mu 2.463 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15258 _diffrn_reflns_av_R_equivalents 0.0692 _diffrn_reflns_av_sigmaI/netI 0.0937 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 28.29 _reflns_number_total 10416 _reflns_number_gt 7235 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0600P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10416 _refine_ls_number_parameters 633 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0715 _refine_ls_R_factor_gt 0.0422 _refine_ls_wR_factor_ref 0.1279 _refine_ls_wR_factor_gt 0.1083 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 10.911 _refine_ls_shift/su_mean 0.061 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 0.60782(5) 0.22002(4) 0.26124(4) 0.00946(13) Uani 1 1 d . . . Mo2 Mo 0.77576(5) 0.09167(4) 0.29522(4) 0.00972(13) Uani 1 1 d . . . Mo3 Mo 0.52338(5) -0.19736(4) 0.21831(4) 0.01038(13) Uani 1 1 d . . . Mo4 Mo 0.25308(5) -0.18449(4) 0.22784(4) 0.01058(13) Uani 1 1 d . . . Mo5 Mo 0.29456(5) 0.06181(5) 0.23573(4) 0.01032(13) Uani 1 1 d . . . Cu1 Cu 0.68558(8) -0.28239(6) 0.39091(5) 0.01106(17) Uani 1 1 d . . . Cu2 Cu 0.57004(7) 0.27639(6) 0.03188(5) 0.00987(17) Uani 1 1 d . . . P1 P 0.54067(16) 0.04670(13) 0.38245(11) 0.0097(3) Uani 1 1 d . . . P2 P 0.44992(16) -0.05107(13) 0.11091(11) 0.0081(3) Uani 1 1 d . . . O1 O 0.1062(4) -0.2585(4) 0.1340(3) 0.0143(10) Uani 1 1 d . . . O2 O 0.2223(4) -0.2297(4) 0.3146(3) 0.0169(10) Uani 1 1 d . . . O3 O 0.3378(4) -0.2624(3) 0.1747(3) 0.0108(9) Uani 1 1 d . . . O4 O 0.4645(4) -0.0752(4) 0.3045(3) 0.0103(9) Uani 1 1 d . . . O5 O 0.2521(4) -0.0488(3) 0.2841(3) 0.0113(9) Uani 1 1 d . . . O6 O 0.3294(4) -0.0768(3) 0.1383(3) 0.0097(9) Uani 1 1 d . . . O7 O 0.5570(4) -0.2246(4) 0.3173(3) 0.0131(10) Uani 1 1 d . . . O8 O 0.5340(5) -0.2941(4) 0.1293(3) 0.0177(10) Uani 1 1 d . . . O9 O 0.6794(4) -0.0667(4) 0.2532(3) 0.0134(10) Uani 1 1 d . . . O10 O 0.8255(4) 0.0940(4) 0.2002(3) 0.0146(10) Uani 1 1 d . . . O11 O 0.6431(4) 0.2428(4) 0.1656(3) 0.0136(10) Uani 1 1 d . . . O12 O 0.6335(5) 0.3440(4) 0.3389(3) 0.0170(10) Uani 1 1 d . . . O13 O 0.7601(4) 0.2236(3) 0.3297(3) 0.0116(9) Uani 1 1 d . . . O14 O 0.4200(4) 0.1470(4) 0.1953(3) 0.0116(9) Uani 1 1 d . . . O15 O 0.5044(4) 0.1215(4) 0.3458(3) 0.0120(9) Uani 1 1 d . . . O16 O 0.2859(4) 0.1606(4) 0.3242(3) 0.0153(10) Uani 1 1 d . . . O17 O 0.6855(4) 0.0866(4) 0.4094(3) 0.0112(9) Uani 1 1 d . . . O18 O 0.4714(4) -0.1516(3) 0.0846(3) 0.0103(9) Uani 1 1 d . . . O19 O 0.5740(4) 0.0480(3) 0.1949(3) 0.0084(9) Uani 1 1 d . . . O20 O 0.1548(4) 0.0067(4) 0.1390(3) 0.0161(10) Uani 1 1 d . . . O21 O 0.9157(4) 0.1341(4) 0.3857(3) 0.0143(10) Uani 1 1 d . . . O22 O 0.8333(4) -0.3134(4) 0.4807(3) 0.0192(11) Uani 1 1 d . . . O100 O 0.1681(7) 0.6645(5) 0.4519(4) 0.0466(17) Uani 1 1 d . . . O101 O 0.8874(8) 0.5352(6) 0.3795(6) 0.068(2) Uani 1 1 d . . . O102 O 0.8272(4) 0.0526(4) 0.5433(3) 0.0156(10) Uani 1 1 d . . . O103 O 0.7416(5) -0.1551(4) 0.5116(3) 0.0187(11) Uani 1 1 d . . . O104 O 0.5575(12) 0.5287(12) 0.0036(12) 0.140(5) Uani 1 1 d . . . O105 O 0.2725(12) 0.4982(9) 0.0870(10) 0.144(5) Uani 1 1 d . . . O106 O 0.061(4) 0.309(4) 0.2120(19) 0.27(2) Uani 0.50 1 d P . . C1 C 0.8416(6) 0.3407(6) 0.0403(5) 0.0150(14) Uani 1 1 d . . . H1 H 0.8061 0.2700 -0.0079 0.018 Uiso 1 1 calc R . . C2 C 0.9757(7) 0.4071(6) 0.0815(5) 0.0190(15) Uani 1 1 d . . . H2 H 1.0288 0.3816 0.0605 0.023 Uiso 1 1 calc R . . C3 C 1.0293(7) 0.5110(6) 0.1538(5) 0.0217(16) Uani 1 1 d . . . H3 H 1.1193 0.5567 0.1830 0.026 Uiso 1 1 calc R . . C4 C 0.9459(7) 0.5467(5) 0.1828(5) 0.0173(15) Uani 1 1 d . . . H4 H 0.9798 0.6165 0.2320 0.021 Uiso 1 1 calc R . . C5 C 0.8127(7) 0.4773(5) 0.1377(5) 0.0140(14) Uani 1 1 d . . . C6 C 0.7154(6) 0.5004(5) 0.1689(4) 0.0104(13) Uani 1 1 d . . . C7 C 0.5017(6) 0.4012(5) 0.1672(5) 0.0118(13) Uani 1 1 d . . . C8 C 0.5359(6) 0.4914(5) 0.2549(4) 0.0103(13) Uani 1 1 d . . . C9 C 0.3755(6) 0.2990(5) 0.1024(4) 0.0115(13) Uani 1 1 d . . . C10 C 0.2546(7) 0.2814(6) 0.1039(5) 0.0158(14) Uani 1 1 d . . . H10 H 0.2469 0.3350 0.1485 0.019 Uiso 1 1 calc R . . C11 C 0.1443(7) 0.1812(6) 0.0369(5) 0.0175(15) Uani 1 1 d . . . H11 H 0.0621 0.1658 0.0383 0.021 Uiso 1 1 calc R . . C12 C 0.1583(7) 0.1056(6) -0.0311(5) 0.0170(15) Uani 1 1 d . . . H12 H 0.0862 0.0378 -0.0753 0.020 Uiso 1 1 calc R . . C13 C 0.2811(6) 0.1319(5) -0.0326(4) 0.0124(13) Uani 1 1 d . . . H13 H 0.2898 0.0824 -0.0807 0.015 Uiso 1 1 calc R . . C14 C 0.8882(6) -0.1043(5) 0.3557(5) 0.0131(14) Uani 1 1 d . . . H14 H 0.8899 -0.0526 0.4090 0.016 Uiso 1 1 calc R . . C15 C 0.9588(6) -0.0672(6) 0.3004(5) 0.0145(14) Uani 1 1 d . . . H15 H 1.0067 0.0078 0.3171 0.017 Uiso 1 1 calc R . . C16 C 0.9563(6) -0.1429(5) 0.2216(5) 0.0130(14) Uani 1 1 d . . . H16 H 1.0021 -0.1198 0.1838 0.016 Uiso 1 1 calc R . . C17 C 0.8845(6) -0.2548(5) 0.1985(5) 0.0149(14) Uani 1 1 d . . . H17 H 0.8816 -0.3076 0.1453 0.018 Uiso 1 1 calc R . . C18 C 0.8180(6) -0.2855(5) 0.2562(4) 0.0111(13) Uani 1 1 d . . . C19 C 0.7275(6) -0.4011(5) 0.2324(4) 0.0110(13) Uani 1 1 d . . . C20 C 0.4730(6) -0.5037(5) 0.3263(5) 0.0117(13) Uani 1 1 d . . . C21 C 0.3821(7) -0.5943(5) 0.3316(5) 0.0161(15) Uani 1 1 d . . . H21 H 0.3600 -0.6652 0.2908 0.019 Uiso 1 1 calc R . . C22 C 0.3238(7) -0.5780(6) 0.3991(5) 0.0205(16) Uani 1 1 d . . . H22 H 0.2588 -0.6377 0.4019 0.025 Uiso 1 1 calc R . . C23 C 0.3644(7) -0.4715(6) 0.4619(5) 0.0243(17) Uani 1 1 d . . . H23 H 0.3247 -0.4585 0.5060 0.029 Uiso 1 1 calc R . . C24 C 0.4645(7) -0.3842(6) 0.4586(5) 0.0174(15) Uani 1 1 d . . . H24 H 0.4936 -0.3131 0.5036 0.021 Uiso 1 1 calc R . . C100 C 0.4974(6) 0.0457(5) 0.4852(5) 0.0123(13) Uani 1 1 d . . . H10A H 0.5560 0.1171 0.5397 0.015 Uiso 1 1 calc R . . H10B H 0.4098 0.0348 0.4713 0.015 Uiso 1 1 calc R . . C101 C 0.4366(6) -0.0157(5) 0.0113(4) 0.0099(13) Uani 1 1 d . . . H10C H 0.3631 -0.0777 -0.0453 0.012 Uiso 1 1 calc R . . H10D H 0.4209 0.0460 0.0263 0.012 Uiso 1 1 calc R . . N1 N 0.5219(5) -0.3969(4) 0.3939(4) 0.0138(12) Uani 1 1 d . . . N2 N 0.6418(5) -0.4139(4) 0.2764(4) 0.0102(11) Uani 1 1 d . . . N3 N 0.8186(5) -0.2110(4) 0.3348(4) 0.0097(11) Uani 1 1 d . . . N4 N 0.7610(5) 0.3743(4) 0.0673(4) 0.0120(11) Uani 1 1 d . . . N5 N 0.5993(5) 0.4102(4) 0.1336(4) 0.0104(11) Uani 1 1 d . . . N6 N 0.3886(5) 0.2264(4) 0.0328(4) 0.0103(11) Uani 1 1 d . . . 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 0.0125(3) 0.0073(3) 0.0079(3) 0.0026(2) 0.0046(2) 0.0044(2) Mo2 0.0100(3) 0.0093(3) 0.0084(3) 0.0030(2) 0.0039(2) 0.0040(2) Mo3 0.0135(3) 0.0087(3) 0.0101(3) 0.0049(2) 0.0053(2) 0.0056(2) Mo4 0.0109(3) 0.0088(3) 0.0084(3) 0.0022(2) 0.0047(2) 0.0023(2) Mo5 0.0119(3) 0.0109(3) 0.0093(3) 0.0044(2) 0.0060(2) 0.0056(2) Cu1 0.0145(4) 0.0078(4) 0.0099(4) 0.0024(3) 0.0065(3) 0.0048(3) Cu2 0.0109(4) 0.0073(4) 0.0093(4) 0.0013(3) 0.0052(3) 0.0036(3) P1 0.0111(8) 0.0091(8) 0.0072(8) 0.0032(6) 0.0039(6) 0.0035(7) P2 0.0098(8) 0.0065(7) 0.0073(7) 0.0031(6) 0.0039(6) 0.0028(7) O1 0.013(2) 0.014(2) 0.010(2) -0.0002(19) 0.0044(18) 0.005(2) O2 0.020(3) 0.010(2) 0.015(2) 0.0032(19) 0.009(2) 0.002(2) O3 0.011(2) 0.008(2) 0.009(2) 0.0017(18) 0.0038(18) 0.0028(19) O4 0.012(2) 0.012(2) 0.008(2) 0.0064(18) 0.0048(18) 0.0051(19) O5 0.015(2) 0.009(2) 0.009(2) 0.0019(18) 0.0062(18) 0.0052(19) O6 0.011(2) 0.009(2) 0.007(2) 0.0026(18) 0.0050(17) 0.0034(19) O7 0.020(3) 0.014(2) 0.010(2) 0.0072(19) 0.0084(19) 0.010(2) O8 0.023(3) 0.013(2) 0.017(2) 0.006(2) 0.010(2) 0.009(2) O9 0.016(2) 0.010(2) 0.010(2) 0.0036(18) 0.0048(19) 0.004(2) O10 0.016(2) 0.012(2) 0.013(2) 0.0031(19) 0.0059(19) 0.005(2) O11 0.015(2) 0.010(2) 0.013(2) 0.0038(19) 0.0061(19) 0.005(2) O12 0.025(3) 0.012(2) 0.013(2) 0.0015(19) 0.009(2) 0.010(2) O13 0.013(2) 0.009(2) 0.011(2) 0.0040(18) 0.0067(18) 0.0036(19) O14 0.013(2) 0.013(2) 0.009(2) 0.0041(18) 0.0056(18) 0.007(2) O15 0.013(2) 0.011(2) 0.011(2) 0.0046(18) 0.0054(18) 0.0038(19) O16 0.021(3) 0.013(2) 0.014(2) 0.0038(19) 0.010(2) 0.010(2) O17 0.014(2) 0.011(2) 0.007(2) 0.0040(18) 0.0041(18) 0.0043(19) O18 0.012(2) 0.009(2) 0.006(2) 0.0014(17) 0.0014(17) 0.0044(19) O19 0.012(2) 0.006(2) 0.005(2) 0.0013(17) 0.0051(17) 0.0020(18) O20 0.016(2) 0.023(3) 0.013(2) 0.009(2) 0.0081(19) 0.010(2) O21 0.013(2) 0.013(2) 0.013(2) 0.0011(19) 0.0040(19) 0.006(2) O22 0.015(3) 0.020(3) 0.020(3) 0.010(2) 0.002(2) 0.006(2) O100 0.066(5) 0.030(3) 0.030(3) 0.004(3) 0.005(3) 0.025(3) O101 0.077(6) 0.040(4) 0.084(6) 0.013(4) 0.052(5) 0.026(4) O102 0.022(3) 0.015(2) 0.015(2) 0.006(2) 0.010(2) 0.012(2) O103 0.030(3) 0.013(2) 0.012(2) 0.0040(19) 0.009(2) 0.010(2) O104 0.170(17) 0.114(14) 0.153(10) 0.071(11) 0.058(14) 0.075(13) O105 0.121(10) 0.065(7) 0.217(14) 0.054(8) 0.046(9) 0.034(7) O106 0.30(4) 0.44(6) 0.10(2) 0.03(3) 0.03(2) 0.29(5) C1 0.013(3) 0.017(3) 0.012(3) 0.004(3) 0.007(3) 0.006(3) C2 0.017(4) 0.015(4) 0.023(4) 0.003(3) 0.011(3) 0.009(3) C3 0.015(4) 0.013(3) 0.030(4) 0.003(3) 0.011(3) 0.003(3) C4 0.017(4) 0.010(3) 0.014(3) -0.001(3) 0.006(3) 0.003(3) C5 0.025(4) 0.011(3) 0.014(3) 0.007(3) 0.014(3) 0.011(3) C6 0.011(3) 0.012(3) 0.006(3) 0.005(3) 0.002(2) 0.004(3) C7 0.017(4) 0.010(3) 0.012(3) 0.008(3) 0.006(3) 0.007(3) C8 0.012(3) 0.012(3) 0.012(3) 0.007(3) 0.004(3) 0.008(3) C9 0.014(3) 0.013(3) 0.009(3) 0.006(3) 0.007(3) 0.007(3) C10 0.020(4) 0.015(3) 0.011(3) 0.003(3) 0.007(3) 0.009(3) C11 0.012(3) 0.020(4) 0.024(4) 0.012(3) 0.010(3) 0.008(3) C12 0.021(4) 0.012(3) 0.012(3) 0.005(3) 0.003(3) 0.005(3) C13 0.014(3) 0.015(3) 0.009(3) 0.006(3) 0.004(3) 0.008(3) C14 0.013(3) 0.008(3) 0.014(3) 0.000(3) 0.005(3) 0.005(3) C15 0.013(3) 0.015(3) 0.020(4) 0.010(3) 0.007(3) 0.007(3) C16 0.013(3) 0.016(3) 0.012(3) 0.009(3) 0.005(3) 0.008(3) C17 0.019(4) 0.012(3) 0.012(3) 0.003(3) 0.007(3) 0.009(3) C18 0.012(3) 0.006(3) 0.011(3) 0.002(2) 0.001(3) 0.004(3) C19 0.011(3) 0.007(3) 0.010(3) 0.002(2) 0.001(3) 0.002(3) C20 0.015(3) 0.011(3) 0.012(3) 0.005(3) 0.004(3) 0.008(3) C21 0.019(4) 0.008(3) 0.012(3) 0.001(3) 0.007(3) 0.001(3) C22 0.023(4) 0.015(4) 0.018(4) 0.007(3) 0.013(3) 0.003(3) C23 0.026(4) 0.024(4) 0.021(4) 0.007(3) 0.017(3) 0.009(3) C24 0.020(4) 0.013(3) 0.018(4) 0.002(3) 0.010(3) 0.008(3) C100 0.013(3) 0.013(3) 0.011(3) 0.005(3) 0.006(3) 0.006(3) C101 0.013(3) 0.007(3) 0.010(3) 0.005(2) 0.007(3) 0.003(3) N1 0.019(3) 0.012(3) 0.007(3) 0.000(2) 0.004(2) 0.008(2) N2 0.013(3) 0.009(3) 0.008(3) 0.004(2) 0.004(2) 0.006(2) N3 0.010(3) 0.008(3) 0.010(3) 0.002(2) 0.001(2) 0.005(2) N4 0.016(3) 0.007(3) 0.010(3) 0.003(2) 0.005(2) 0.004(2) N5 0.016(3) 0.008(3) 0.011(3) 0.004(2) 0.008(2) 0.007(2) N6 0.014(3) 0.008(3) 0.010(3) 0.006(2) 0.006(2) 0.005(2) _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 O12 1.713(4) . ? Mo1 O11 1.717(4) . ? Mo1 O13 1.906(4) . ? Mo1 O14 1.946(4) . ? Mo1 O19 2.242(4) . ? Mo1 O15 2.394(4) . ? Mo2 O21 1.703(4) . ? Mo2 O10 1.710(4) . ? Mo2 O9 1.941(4) . ? Mo2 O13 1.945(4) . ? Mo2 O17 2.268(4) . ? Mo2 O19 2.325(4) . ? Mo3 O7 1.719(4) . ? Mo3 O8 1.727(5) . ? Mo3 O9 1.886(4) . ? Mo3 O3 1.914(4) . ? Mo3 O4 2.342(4) . ? Mo3 O18 2.418(4) . ? Mo4 O1 1.705(4) . ? Mo4 O2 1.716(4) . ? Mo4 O5 1.924(4) . ? Mo4 O3 1.937(4) . ? Mo4 O4 2.197(4) . ? Mo4 O6 2.441(4) . ? Mo5 O20 1.708(4) . ? Mo5 O16 1.728(4) . ? Mo5 O14 1.891(4) . ? Mo5 O5 1.920(4) . ? Mo5 O15 2.386(4) . ? Mo5 O6 2.388(4) . ? Cu1 O103 1.956(5) . ? Cu1 N2 1.975(5) . ? Cu1 N1 2.030(6) . ? Cu1 N3 2.047(5) . ? Cu1 O22 2.324(5) . ? Cu1 O7 2.323(4) . ? Cu2 O18 1.945(4) 2_655 ? Cu2 N5 1.956(5) . ? Cu2 N4 2.004(5) . ? Cu2 N6 2.014(5) . ? Cu2 O11 2.368(4) . ? P1 O17 1.519(5) . ? P1 O15 1.547(5) . ? P1 O4 1.558(5) . ? P1 C100 1.783(6) . ? P2 O6 1.531(4) . ? P2 O19 1.540(4) . ? P2 O18 1.549(5) . ? P2 C101 1.777(6) . ? O18 Cu2 1.945(4) 2_655 ? O104 O104 1.26(2) 2_665 ? C1 N4 1.340(8) . ? C1 C2 1.382(9) . ? C2 C3 1.372(9) . ? C3 C4 1.400(10) . ? C4 C5 1.381(9) . ? C5 N4 1.355(8) . ? C5 C6 1.479(9) . ? C6 N5 1.330(8) . ? C6 C19 1.412(9) 1_565 ? C7 N5 1.357(8) . ? C7 C8 1.424(9) . ? C7 C9 1.487(9) . ? C8 N2 1.336(8) 1_565 ? C8 C20 1.468(9) 1_565 ? C9 N6 1.358(8) . ? C9 C10 1.383(9) . ? C10 C11 1.399(9) . ? C11 C12 1.376(10) . ? C12 C13 1.381(9) . ? C13 N6 1.343(8) . ? C14 N3 1.334(8) . ? C14 C15 1.402(9) . ? C15 C16 1.369(9) . ? C16 C17 1.394(9) . ? C17 C18 1.377(9) . ? C18 N3 1.369(8) . ? C18 C19 1.472(8) . ? C19 N2 1.334(8) . ? C19 C6 1.412(9) 1_545 ? C20 C21 1.379(9) . ? C20 N1 1.385(8) . ? C20 C8 1.468(9) 1_545 ? C21 C22 1.391(9) . ? C22 C23 1.380(10) . ? C23 C24 1.383(10) . ? C24 N1 1.342(9) . ? C100 C100 1.564(12) 2_656 ? C101 C101 1.557(12) 2_655 ? N2 C8 1.336(8) 1_545 ? 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 O12 Mo1 O11 104.4(2) . . ? O12 Mo1 O13 99.3(2) . . ? O11 Mo1 O13 101.9(2) . . ? O12 Mo1 O14 98.9(2) . . ? O11 Mo1 O14 94.60(19) . . ? O13 Mo1 O14 151.50(18) . . ? O12 Mo1 O19 164.40(18) . . ? O11 Mo1 O19 90.81(18) . . ? O13 Mo1 O19 73.64(17) . . ? O14 Mo1 O19 83.12(17) . . ? O12 Mo1 O15 94.15(19) . . ? O11 Mo1 O15 158.53(18) . . ? O13 Mo1 O15 85.42(16) . . ? O14 Mo1 O15 71.54(16) . . ? O19 Mo1 O15 71.70(15) . . ? O21 Mo2 O10 102.5(2) . . ? O21 Mo2 O9 103.8(2) . . ? O10 Mo2 O9 99.1(2) . . ? O21 Mo2 O13 102.1(2) . . ? O10 Mo2 O13 99.8(2) . . ? O9 Mo2 O13 143.52(19) . . ? O21 Mo2 O17 84.84(19) . . ? O10 Mo2 O17 172.44(19) . . ? O9 Mo2 O17 80.58(17) . . ? O13 Mo2 O17 76.63(17) . . ? O21 Mo2 O19 169.36(18) . . ? O10 Mo2 O19 86.89(18) . . ? O9 Mo2 O19 79.20(17) . . ? O13 Mo2 O19 71.06(16) . . ? O17 Mo2 O19 85.63(15) . . ? O7 Mo3 O8 103.5(2) . . ? O7 Mo3 O9 101.1(2) . . ? O8 Mo3 O9 102.5(2) . . ? O7 Mo3 O3 101.9(2) . . ? O8 Mo3 O3 99.1(2) . . ? O9 Mo3 O3 143.50(19) . . ? O7 Mo3 O4 88.75(18) . . ? O8 Mo3 O4 164.89(19) . . ? O9 Mo3 O4 83.35(17) . . ? O3 Mo3 O4 69.28(16) . . ? O7 Mo3 O18 176.36(18) . . ? O8 Mo3 O18 80.04(18) . . ? O9 Mo3 O18 78.64(16) . . ? O3 Mo3 O18 76.61(16) . . ? O4 Mo3 O18 87.61(14) . . ? O1 Mo4 O2 104.2(2) . . ? O1 Mo4 O5 99.1(2) . . ? O2 Mo4 O5 97.1(2) . . ? O1 Mo4 O3 98.8(2) . . ? O2 Mo4 O3 101.7(2) . . ? O5 Mo4 O3 149.92(18) . . ? O1 Mo4 O4 157.98(18) . . ? O2 Mo4 O4 97.38(19) . . ? O5 Mo4 O4 82.28(17) . . ? O3 Mo4 O4 72.20(17) . . ? O1 Mo4 O6 86.58(18) . . ? O2 Mo4 O6 166.07(18) . . ? O5 Mo4 O6 72.20(16) . . ? O3 Mo4 O6 85.01(16) . . ? O4 Mo4 O6 72.83(14) . . ? O20 Mo5 O16 103.4(2) . . ? O20 Mo5 O14 100.8(2) . . ? O16 Mo5 O14 102.8(2) . . ? O20 Mo5 O5 102.2(2) . . ? O16 Mo5 O5 99.2(2) . . ? O14 Mo5 O5 143.30(19) . . ? O20 Mo5 O15 167.92(19) . . ? O16 Mo5 O15 88.12(19) . . ? O14 Mo5 O15 72.57(16) . . ? O5 Mo5 O15 79.21(16) . . ? O20 Mo5 O6 86.01(19) . . ? O16 Mo5 O6 169.33(18) . . ? O14 Mo5 O6 80.03(17) . . ? O5 Mo5 O6 73.54(16) . . ? O15 Mo5 O6 82.90(15) . . ? O103 Cu1 N2 174.2(2) . . ? O103 Cu1 N1 101.1(2) . . ? N2 Cu1 N1 79.7(2) . . ? O103 Cu1 N3 99.9(2) . . ? N2 Cu1 N3 80.0(2) . . ? N1 Cu1 N3 158.2(2) . . ? O103 Cu1 O22 85.35(19) . . ? N2 Cu1 O22 88.84(19) . . ? N1 Cu1 O22 97.26(19) . . ? N3 Cu1 O22 89.94(18) . . ? O103 Cu1 O7 87.16(18) . . ? N2 Cu1 O7 98.64(18) . . ? N1 Cu1 O7 87.80(19) . . ? N3 Cu1 O7 87.72(18) . . ? O22 Cu1 O7 171.65(17) . . ? O18 Cu2 N5 170.1(2) 2_655 . ? O18 Cu2 N4 101.8(2) 2_655 . ? N5 Cu2 N4 79.9(2) . . ? O18 Cu2 N6 98.0(2) 2_655 . ? N5 Cu2 N6 79.9(2) . . ? N4 Cu2 N6 159.8(2) . . ? O18 Cu2 O11 107.10(16) 2_655 . ? N5 Cu2 O11 82.71(18) . . ? N4 Cu2 O11 83.40(18) . . ? N6 Cu2 O11 94.19(18) . . ? O17 P1 O15 111.0(2) . . ? O17 P1 O4 108.1(2) . . ? O15 P1 O4 111.8(2) . . ? O17 P1 C100 109.7(3) . . ? O15 P1 C100 109.6(3) . . ? O4 P1 C100 106.6(3) . . ? O6 P2 O19 111.7(2) . . ? O6 P2 O18 110.3(2) . . ? O19 P2 O18 107.8(2) . . ? O6 P2 C101 112.1(3) . . ? O19 P2 C101 106.0(3) . . ? O18 P2 C101 108.8(3) . . ? Mo3 O3 Mo4 122.4(2) . . ? P1 O4 Mo4 128.8(3) . . ? P1 O4 Mo3 134.8(3) . . ? Mo4 O4 Mo3 96.07(16) . . ? Mo5 O5 Mo4 124.5(2) . . ? P2 O6 Mo5 123.5(2) . . ? P2 O6 Mo4 128.1(2) . . ? Mo5 O6 Mo4 89.59(14) . . ? Mo3 O7 Cu1 140.8(2) . . ? Mo3 O9 Mo2 150.8(3) . . ? Mo1 O11 Cu2 143.6(2) . . ? Mo1 O13 Mo2 120.9(2) . . ? Mo5 O14 Mo1 125.0(2) . . ? P1 O15 Mo5 124.3(2) . . ? P1 O15 Mo1 126.6(3) . . ? Mo5 O15 Mo1 90.82(14) . . ? P1 O17 Mo2 120.1(2) . . ? P2 O18 Cu2 137.6(3) . 2_655 ? P2 O18 Mo3 114.3(2) . . ? Cu2 O18 Mo3 106.21(18) 2_655 . ? P2 O19 Mo1 125.2(2) . . ? P2 O19 Mo2 140.4(3) . . ? Mo1 O19 Mo2 94.35(15) . . ? N4 C1 C2 122.6(6) . . ? C3 C2 C1 119.3(7) . . ? C2 C3 C4 118.6(7) . . ? C5 C4 C3 119.4(6) . . ? N4 C5 C4 121.4(6) . . ? N4 C5 C6 113.8(6) . . ? C4 C5 C6 124.4(6) . . ? N5 C6 C19 116.4(6) . 1_565 ? N5 C6 C5 112.4(6) . . ? C19 C6 C5 131.1(6) 1_565 . ? N5 C7 C8 115.5(6) . . ? N5 C7 C9 113.0(6) . . ? C8 C7 C9 131.5(6) . . ? N2 C8 C7 115.6(6) 1_565 . ? N2 C8 C20 114.6(6) 1_565 1_565 ? C7 C8 C20 129.8(6) . 1_565 ? N6 C9 C10 121.8(6) . . ? N6 C9 C7 112.6(6) . . ? C10 C9 C7 125.3(6) . . ? C9 C10 C11 118.5(6) . . ? C12 C11 C10 119.4(6) . . ? C11 C12 C13 118.9(6) . . ? N6 C13 C12 122.5(6) . . ? N3 C14 C15 122.5(6) . . ? C16 C15 C14 119.1(6) . . ? C15 C16 C17 119.4(6) . . ? C18 C17 C16 118.4(6) . . ? N3 C18 C17 122.9(6) . . ? N3 C18 C19 113.7(6) . . ? C17 C18 C19 123.0(6) . . ? N2 C19 C6 115.6(6) . 1_545 ? N2 C19 C18 114.1(6) . . ? C6 C19 C18 130.3(6) 1_545 . ? C21 C20 N1 122.5(6) . . ? C21 C20 C8 124.8(6) . 1_545 ? N1 C20 C8 112.5(6) . 1_545 ? C20 C21 C22 118.9(6) . . ? C23 C22 C21 118.7(6) . . ? C22 C23 C24 119.5(7) . . ? N1 C24 C23 123.3(7) . . ? C100 C100 P1 113.6(6) 2_656 . ? C101 C101 P2 110.7(6) 2_655 . ? C24 N1 C20 116.5(6) . . ? C24 N1 Cu1 128.5(5) . . ? C20 N1 Cu1 114.6(4) . . ? C19 N2 C8 126.0(6) . 1_545 ? C19 N2 Cu1 116.2(4) . . ? C8 N2 Cu1 117.6(4) 1_545 . ? C14 N3 C18 117.6(6) . . ? C14 N3 Cu1 128.0(4) . . ? C18 N3 Cu1 113.5(4) . . ? C1 N4 C5 118.8(6) . . ? C1 N4 Cu2 125.3(4) . . ? C5 N4 Cu2 114.8(4) . . ? C6 N5 C7 125.0(6) . . ? C6 N5 Cu2 117.9(4) . . ? C7 N5 Cu2 116.9(4) . . ? C13 N6 C9 118.6(6) . . ? C13 N6 Cu2 125.5(5) . . ? C9 N6 Cu2 115.8(4) . . ? _diffrn_measured_fraction_theta_max 0.938 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.938 _refine_diff_density_max 2.159 _refine_diff_density_min -1.488 _refine_diff_density_rms 0.232 #====END