Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_shelxl _database_code_CSD 163649 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H51 Cr2 N13' _chemical_formula_weight 938.04 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' 'Cr' 'Cr' 0.3209 0.6236 '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 13.2998(4) _cell_length_b 13.3683(3) _cell_length_c 15.7869(4) _cell_angle_alpha 65.2084(16) _cell_angle_beta 79.8988(17) _cell_angle_gamma 76.4268(16) _cell_volume 2467.55(11) _cell_formula_units_Z 2 _cell_measurement_temperature 200(1) _cell_measurement_reflns_used 21909 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.263 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 980 _exptl_absorpt_coefficient_mu 0.488 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8754 _exptl_absorpt_correction_T_max 0.9304 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling algorithm (Fox & Holmes, 1966) which effectively corrects for absorption effects. High redundancy data were used in the scaling program hence the 'multi-scan' code word was used. No transmission coefficients are available from the program (only scale factors for each frame). The scale factors in the experimental table are calculated from the 'size' command in the SHELXL-97 input file. ; _diffrn_ambient_temperature 200(1) _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 'Nonius KappaCCD Diffractometer' _diffrn_measurement_method 'Phi plus Omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% '<2.0' _diffrn_reflns_number 16356 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_sigmaI/netI 0.0700 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 27.49 _reflns_number_total 10914 _reflns_number_gt 6833 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution SIR97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WinGX, Ortep3' _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^)+(0.0528P)^2^+0.7149P] 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 fixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0005(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10914 _refine_ls_number_parameters 600 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0993 _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_ref 0.1334 _refine_ls_wR_factor_gt 0.1129 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.000 _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 Cr1 Cr 0.21021(3) 0.57267(3) 0.23168(2) 0.02667(12) Uani 1 1 d . . . Cr2 Cr 0.19982(3) 0.07623(3) 0.22849(2) 0.02769(12) Uani 1 1 d . . . N1 N 0.7290(2) 0.54748(19) 0.23682(17) 0.0550(6) Uani 1 1 d . . . N2 N 0.75926(19) 0.34639(19) 0.30537(15) 0.0490(6) Uani 1 1 d . . . N3 N 0.64126(18) 0.45582(18) 0.17808(16) 0.0501(6) Uani 1 1 d . . . N4 N 0.57770(17) 0.26070(18) 0.33637(15) 0.0452(6) Uani 1 1 d . . . N5 N 0.66819(18) 0.0904(2) 0.44615(15) 0.0544(7) Uani 1 1 d . . . N6 N 0.73557(17) 0.14743(17) 0.28503(14) 0.0417(5) Uani 1 1 d . . . N7 N 0.5555(2) 0.7354(2) 0.0879(2) 0.0794(10) Uani 1 1 d . . . N8 N 0.8637(3) 0.4450(3) 0.42723(18) 0.0763(9) Uani 1 1 d . . . N9 N 0.8666(2) 0.3373(2) 0.09768(16) 0.0534(6) Uani 1 1 d . . . N10 N 0.5638(2) 0.2520(2) 0.12709(17) 0.0554(7) Uani 1 1 d . . . N11 N 0.4722(3) 0.2109(3) 0.5574(2) 0.1099(14) Uani 1 1 d . . . N12 N 0.8736(2) -0.0985(2) 0.41540(17) 0.0578(7) Uani 1 1 d . . . N13 N 0.1526(3) 0.1551(3) 0.8790(2) 0.0983(12) Uani 1 1 d . . . C1 C 0.2104(2) 0.74656(18) 0.14053(17) 0.0354(6) Uani 1 1 d . . . C2 C 0.1139(2) 0.73515(18) 0.19428(18) 0.0375(6) Uani 1 1 d . . . H2 H 0.0517 0.7648 0.1636 0.045 Uiso 1 1 calc R . . C3 C 0.1083(2) 0.6802(2) 0.29341(18) 0.0390(6) Uani 1 1 d . . . C4 C 0.2016(2) 0.6353(2) 0.33740(17) 0.0389(6) Uani 1 1 d . . . H4 H 0.1986 0.5976 0.4037 0.047 Uiso 1 1 calc R . . C5 C 0.2990(2) 0.6448(2) 0.28591(18) 0.0403(6) Uani 1 1 d . . . C6 C 0.3019(2) 0.70107(19) 0.18694(17) 0.0368(6) Uani 1 1 d . . . H6 H 0.3671 0.7082 0.1512 0.044 Uiso 1 1 calc R . . C7 C 0.2151(3) 0.8048(2) 0.03517(18) 0.0519(8) Uani 1 1 d . . . H7A H 0.1617 0.7855 0.0120 0.078 Uiso 1 1 calc R . . H7B H 0.2837 0.7807 0.0081 0.078 Uiso 1 1 calc R . . H7C H 0.2028 0.8861 0.0170 0.078 Uiso 1 1 calc R . . C8 C 0.0046(2) 0.6684(2) 0.3500(2) 0.0574(8) Uani 1 1 d . . . H8A H 0.0117 0.5978 0.4054 0.086 Uiso 1 1 calc R . . H8B H -0.0461 0.6686 0.3117 0.086 Uiso 1 1 calc R . . H8C H -0.0193 0.7312 0.3697 0.086 Uiso 1 1 calc R . . C9 C 0.3986(3) 0.5957(3) 0.3343(2) 0.0624(9) Uani 1 1 d . . . H9A H 0.4502 0.5601 0.2981 0.094 Uiso 1 1 calc R . . H9B H 0.3847 0.5397 0.3974 0.094 Uiso 1 1 calc R . . H9C H 0.4254 0.6555 0.3388 0.094 Uiso 1 1 calc R . . C10 C 0.11252(19) 0.49279(19) 0.19359(17) 0.0342(6) Uani 1 1 d . . . C11 C 0.1288(2) 0.43514(18) 0.28991(17) 0.0364(6) Uani 1 1 d . . . H11 H 0.0705 0.4222 0.3348 0.044 Uiso 1 1 calc R . . C12 C 0.2292(2) 0.39663(19) 0.32076(16) 0.0365(6) Uani 1 1 d . . . C13 C 0.3158(2) 0.41664(18) 0.25332(17) 0.0361(6) Uani 1 1 d . . . H13 H 0.3839 0.3909 0.2734 0.043 Uiso 1 1 calc R . . C14 C 0.30251(19) 0.47472(18) 0.15590(16) 0.0319(5) Uani 1 1 d . . . C15 C 0.20058(19) 0.51229(18) 0.12797(16) 0.0316(5) Uani 1 1 d . . . H15 H 0.1907 0.5518 0.0632 0.038 Uiso 1 1 calc R . . C16 C 0.0048(2) 0.5347(2) 0.1612(2) 0.0545(8) Uani 1 1 d . . . H16A H 0.0064 0.5965 0.0994 0.082 Uiso 1 1 calc R . . H16B H -0.0418 0.5611 0.2060 0.082 Uiso 1 1 calc R . . H16C H -0.0204 0.4737 0.1572 0.082 Uiso 1 1 calc R . . C17 C 0.2451(3) 0.3365(2) 0.42397(18) 0.0581(8) Uani 1 1 d . . . H17A H 0.1852 0.3623 0.4604 0.087 Uiso 1 1 calc R . . H17B H 0.3082 0.3528 0.4359 0.087 Uiso 1 1 calc R . . H17C H 0.2523 0.2556 0.4425 0.087 Uiso 1 1 calc R . . C18 C 0.3939(2) 0.4971(2) 0.08420(19) 0.0483(7) Uani 1 1 d . . . H18A H 0.4531 0.4972 0.1134 0.072 Uiso 1 1 calc R . . H18B H 0.3761 0.5702 0.0330 0.072 Uiso 1 1 calc R . . H18C H 0.4123 0.4385 0.0594 0.072 Uiso 1 1 calc R . . C19 C 0.1883(2) 0.25246(19) 0.14138(17) 0.0357(6) Uani 1 1 d . . . C20 C 0.0984(2) 0.23409(19) 0.20437(17) 0.0356(6) Uani 1 1 d . . . H20 H 0.0320 0.2619 0.1806 0.043 Uiso 1 1 calc R . . C21 C 0.1048(2) 0.17527(19) 0.30198(17) 0.0357(6) Uani 1 1 d . . . C22 C 0.2039(2) 0.13305(19) 0.33560(17) 0.0342(6) Uani 1 1 d . . . H22 H 0.2091 0.0920 0.4009 0.041 Uiso 1 1 calc R . . C23 C 0.29551(19) 0.14982(19) 0.27517(16) 0.0339(6) Uani 1 1 d . . . C24 C 0.28667(19) 0.20956(18) 0.17781(16) 0.0334(6) Uani 1 1 d . . . H24 H 0.3478 0.2211 0.1362 0.040 Uiso 1 1 calc R . . C25 C 0.1789(3) 0.3138(2) 0.03732(18) 0.0522(8) Uani 1 1 d . . . H25A H 0.1132 0.3065 0.0224 0.078 Uiso 1 1 calc R . . H25B H 0.2368 0.2815 0.0034 0.078 Uiso 1 1 calc R . . H25C H 0.1805 0.3932 0.0186 0.078 Uiso 1 1 calc R . . C26 C 0.0082(2) 0.1563(2) 0.3684(2) 0.0543(8) Uani 1 1 d . . . H26A H 0.0202 0.0809 0.4180 0.082 Uiso 1 1 calc R . . H26B H -0.0497 0.1638 0.3341 0.082 Uiso 1 1 calc R . . H26C H -0.0087 0.2120 0.3964 0.082 Uiso 1 1 calc R . . C27 C 0.4003(2) 0.1041(2) 0.3132(2) 0.0520(7) Uani 1 1 d . . . H27A H 0.4495 0.0781 0.2694 0.078 Uiso 1 1 calc R . . H27B H 0.3948 0.0412 0.3740 0.078 Uiso 1 1 calc R . . H27C H 0.4251 0.1630 0.3209 0.078 Uiso 1 1 calc R . . C28 C 0.1111(2) 0.0057(2) 0.1723(2) 0.0441(7) Uani 1 1 d . . . C29 C 0.1092(2) -0.0526(2) 0.27068(19) 0.0416(6) Uani 1 1 d . . . H29 H 0.0443 -0.0607 0.3069 0.050 Uiso 1 1 calc R . . C30 C 0.2012(2) -0.09870(19) 0.31596(17) 0.0390(6) Uani 1 1 d . . . C31 C 0.2968(2) -0.08479(19) 0.26164(19) 0.0440(7) Uani 1 1 d . . . H31 H 0.3595 -0.1146 0.2917 0.053 Uiso 1 1 calc R . . C32 C 0.3013(2) -0.0273(2) 0.16308(19) 0.0466(7) Uani 1 1 d . . . C33 C 0.2078(2) 0.0175(2) 0.12026(18) 0.0456(7) Uani 1 1 d . . . H33 H 0.2100 0.0570 0.0542 0.055 Uiso 1 1 calc R . . C34 C 0.0114(3) 0.0544(3) 0.1249(3) 0.0783(11) Uani 1 1 d . . . H34A H 0.0205 0.1221 0.0687 0.117 Uiso 1 1 calc R . . H34B H -0.0444 0.0735 0.1681 0.117 Uiso 1 1 calc R . . H34C H -0.0067 -0.0007 0.1070 0.117 Uiso 1 1 calc R . . C35 C 0.1970(3) -0.1594(2) 0.42166(19) 0.0693(10) Uani 1 1 d . . . H35A H 0.2041 -0.2400 0.4388 0.104 Uiso 1 1 calc R . . H35B H 0.1303 -0.1320 0.4496 0.104 Uiso 1 1 calc R . . H35C H 0.2537 -0.1454 0.4449 0.104 Uiso 1 1 calc R . . C36 C 0.4041(3) -0.0127(3) 0.1056(3) 0.0839(13) Uani 1 1 d . . . H36A H 0.4302 -0.0762 0.0871 0.126 Uiso 1 1 calc R . . H36B H 0.4539 -0.0094 0.1429 0.126 Uiso 1 1 calc R . . H36C H 0.3949 0.0570 0.0495 0.126 Uiso 1 1 calc R . . C37 C 0.6617(2) 0.5410(2) 0.18533(19) 0.0423(6) Uani 1 1 d . . . C38 C 0.7660(2) 0.4441(2) 0.29862(17) 0.0418(6) Uani 1 1 d . . . C39 C 0.7133(2) 0.3523(2) 0.22537(17) 0.0403(6) Uani 1 1 d . . . C40 C 0.6568(2) 0.2491(2) 0.26250(17) 0.0384(6) Uani 1 1 d . . . C41 C 0.5950(2) 0.1834(2) 0.41812(18) 0.0442(7) Uani 1 1 d . . . C42 C 0.73152(19) 0.08217(19) 0.37238(16) 0.0350(6) Uani 1 1 d . . . C43 C 0.6004(2) 0.6494(2) 0.1305(2) 0.0525(8) Uani 1 1 d . . . C44 C 0.8199(3) 0.4442(3) 0.3721(2) 0.0539(8) Uani 1 1 d . . . C45 C 0.7996(2) 0.3395(2) 0.15373(19) 0.0419(7) Uani 1 1 d . . . C46 C 0.6032(2) 0.2551(2) 0.18420(18) 0.0405(6) Uani 1 1 d . . . C47 C 0.5234(3) 0.1991(3) 0.4954(2) 0.0685(10) Uani 1 1 d . . . C48 C 0.8116(2) -0.0206(2) 0.39651(17) 0.0416(6) Uani 1 1 d . . . C49 C 0.2153(3) 0.1670(4) 0.8200(3) 0.0837(12) Uani 1 1 d . . . C50 C 0.2944(4) 0.1879(5) 0.7392(4) 0.150(2) Uani 1 1 d . . . H50A H 0.2603 0.2168 0.6812 0.224 Uiso 1 1 calc R . . H50B H 0.3425 0.1178 0.7456 0.224 Uiso 1 1 calc R . . H50C H 0.3330 0.2430 0.7373 0.224 Uiso 1 1 calc R . . 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 Cr1 0.0314(2) 0.02186(19) 0.0274(2) -0.01063(16) 0.00067(16) -0.00664(15) Cr2 0.0325(2) 0.02064(19) 0.0300(2) -0.01055(16) 0.00181(16) -0.00727(15) N1 0.0650(17) 0.0423(13) 0.0557(14) -0.0115(12) -0.0086(13) -0.0183(12) N2 0.0571(16) 0.0447(13) 0.0461(13) -0.0154(11) -0.0175(12) -0.0062(11) N3 0.0486(15) 0.0386(13) 0.0569(14) -0.0105(11) -0.0219(12) 0.0007(10) N4 0.0412(13) 0.0508(13) 0.0371(12) -0.0160(11) -0.0031(10) 0.0011(10) N5 0.0506(15) 0.0574(15) 0.0347(12) -0.0078(11) 0.0002(11) 0.0057(12) N6 0.0459(13) 0.0362(12) 0.0324(11) -0.0079(10) 0.0015(10) -0.0026(10) N7 0.0521(17) 0.0389(15) 0.110(2) -0.0007(16) 0.0049(16) -0.0039(13) N8 0.103(2) 0.099(2) 0.0388(14) -0.0180(15) 0.0015(15) -0.0621(19) N9 0.0475(15) 0.0608(16) 0.0400(13) -0.0048(12) -0.0097(12) -0.0123(12) N10 0.0631(17) 0.0624(16) 0.0435(13) -0.0174(12) -0.0083(13) -0.0205(13) N11 0.087(2) 0.146(3) 0.0580(18) -0.038(2) 0.0097(17) 0.033(2) N12 0.0584(17) 0.0392(13) 0.0543(15) -0.0053(12) 0.0073(12) -0.0030(12) N13 0.094(3) 0.121(3) 0.063(2) -0.023(2) -0.0010(19) -0.018(2) C1 0.0523(16) 0.0202(11) 0.0351(13) -0.0119(10) 0.0006(12) -0.0105(11) C2 0.0418(15) 0.0243(12) 0.0474(15) -0.0175(11) -0.0055(12) -0.0002(10) C3 0.0471(16) 0.0316(13) 0.0442(14) -0.0240(12) 0.0087(12) -0.0098(11) C4 0.0590(18) 0.0332(13) 0.0309(12) -0.0163(11) 0.0002(12) -0.0158(12) C5 0.0484(17) 0.0392(14) 0.0427(14) -0.0203(12) -0.0064(13) -0.0159(12) C6 0.0425(15) 0.0332(13) 0.0394(14) -0.0160(11) 0.0047(12) -0.0180(11) C7 0.082(2) 0.0312(14) 0.0376(14) -0.0073(12) -0.0046(14) -0.0139(14) C8 0.0511(19) 0.0545(17) 0.069(2) -0.0373(16) 0.0200(15) -0.0087(14) C9 0.064(2) 0.066(2) 0.065(2) -0.0222(17) -0.0219(17) -0.0211(16) C10 0.0354(14) 0.0282(12) 0.0447(14) -0.0180(11) -0.0067(11) -0.0072(10) C11 0.0429(15) 0.0277(12) 0.0395(13) -0.0127(11) 0.0073(12) -0.0172(11) C12 0.0502(17) 0.0249(12) 0.0323(13) -0.0083(10) -0.0029(12) -0.0094(11) C13 0.0399(15) 0.0254(12) 0.0419(14) -0.0140(11) -0.0091(12) 0.0012(10) C14 0.0369(14) 0.0249(12) 0.0357(13) -0.0161(10) 0.0002(11) -0.0033(10) C15 0.0416(15) 0.0277(12) 0.0279(12) -0.0132(10) -0.0032(11) -0.0064(10) C16 0.0401(17) 0.0569(18) 0.072(2) -0.0276(16) -0.0109(15) -0.0109(14) C17 0.088(2) 0.0398(16) 0.0365(15) -0.0036(13) -0.0097(15) -0.0126(15) C18 0.0448(17) 0.0502(16) 0.0474(15) -0.0225(14) 0.0086(13) -0.0069(13) C19 0.0492(16) 0.0236(12) 0.0356(13) -0.0110(10) -0.0062(12) -0.0082(11) C20 0.0347(14) 0.0284(12) 0.0465(14) -0.0186(11) -0.0096(12) 0.0010(10) C21 0.0407(15) 0.0286(12) 0.0436(14) -0.0221(11) 0.0037(12) -0.0075(11) C22 0.0466(16) 0.0288(12) 0.0308(12) -0.0123(10) -0.0005(11) -0.0140(11) C23 0.0355(14) 0.0282(12) 0.0386(13) -0.0105(11) -0.0049(11) -0.0105(10) C24 0.0382(14) 0.0249(12) 0.0353(13) -0.0086(10) 0.0031(11) -0.0134(10) C25 0.074(2) 0.0396(15) 0.0382(14) -0.0094(13) -0.0124(14) -0.0079(14) C26 0.0460(18) 0.0588(18) 0.0638(18) -0.0363(16) 0.0187(15) -0.0139(14) C27 0.0441(17) 0.0487(16) 0.0582(17) -0.0081(14) -0.0152(14) -0.0159(13) C28 0.0565(18) 0.0331(13) 0.0553(17) -0.0251(13) -0.0149(14) -0.0093(12) C29 0.0455(16) 0.0369(14) 0.0521(16) -0.0249(13) 0.0115(13) -0.0226(12) C30 0.0595(18) 0.0242(12) 0.0354(13) -0.0114(11) 0.0017(13) -0.0163(12) C31 0.0506(18) 0.0228(12) 0.0555(17) -0.0140(12) -0.0097(14) 0.0000(11) C32 0.0550(18) 0.0285(13) 0.0511(16) -0.0197(13) 0.0161(14) -0.0059(12) C33 0.080(2) 0.0249(12) 0.0315(13) -0.0128(11) -0.0005(14) -0.0084(13) C34 0.083(3) 0.061(2) 0.113(3) -0.043(2) -0.050(2) -0.0061(18) C35 0.130(3) 0.0399(16) 0.0366(15) -0.0067(13) -0.0010(18) -0.0328(18) C36 0.077(3) 0.055(2) 0.103(3) -0.038(2) 0.050(2) -0.0113(18) C37 0.0348(15) 0.0360(14) 0.0462(15) -0.0082(12) 0.0025(12) -0.0080(11) C38 0.0403(15) 0.0541(17) 0.0319(13) -0.0153(13) 0.0065(11) -0.0203(13) C39 0.0429(16) 0.0384(14) 0.0384(14) -0.0124(12) -0.0152(12) -0.0014(12) C40 0.0404(15) 0.0364(14) 0.0334(13) -0.0101(11) -0.0050(11) -0.0030(11) C41 0.0366(15) 0.0562(17) 0.0366(14) -0.0178(13) -0.0036(12) -0.0033(13) C42 0.0351(14) 0.0348(13) 0.0342(13) -0.0117(11) -0.0021(11) -0.0089(11) C43 0.0361(16) 0.0428(16) 0.0679(19) -0.0130(15) 0.0064(14) -0.0124(13) C44 0.063(2) 0.065(2) 0.0365(15) -0.0153(15) 0.0083(14) -0.0360(16) C45 0.0478(17) 0.0348(14) 0.0361(14) -0.0014(12) -0.0177(13) -0.0083(12) C46 0.0433(16) 0.0365(14) 0.0353(14) -0.0072(12) -0.0012(12) -0.0105(12) C47 0.053(2) 0.088(2) 0.0432(17) -0.0223(17) -0.0026(15) 0.0183(17) C48 0.0446(16) 0.0371(15) 0.0345(13) -0.0072(12) 0.0051(12) -0.0110(13) C49 0.074(3) 0.114(3) 0.067(2) -0.042(2) -0.006(2) -0.014(2) C50 0.105(4) 0.230(7) 0.139(4) -0.110(5) 0.042(4) -0.045(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 Cr1 C4 2.135(2) . ? Cr1 C11 2.136(2) . ? Cr1 C15 2.140(2) . ? Cr1 C2 2.143(2) . ? Cr1 C6 2.143(2) . ? Cr1 C13 2.153(2) . ? Cr1 C5 2.154(2) . ? Cr1 C3 2.156(2) . ? Cr1 C12 2.156(2) . ? Cr1 C10 2.157(2) . ? Cr1 C1 2.161(2) . ? Cr1 C14 2.167(2) . ? Cr2 C31 2.136(2) . ? Cr2 C22 2.137(2) . ? Cr2 C33 2.138(3) . ? Cr2 C20 2.142(2) . ? Cr2 C29 2.143(2) . ? Cr2 C24 2.144(2) . ? Cr2 C32 2.153(3) . ? Cr2 C19 2.157(2) . ? Cr2 C23 2.158(2) . ? Cr2 C30 2.158(2) . ? Cr2 C28 2.160(3) . ? Cr2 C21 2.164(2) . ? N1 C37 1.348(3) . ? N1 C38 1.350(3) . ? N2 C38 1.289(3) . ? N2 C39 1.463(3) . ? N3 C37 1.285(3) . ? N3 C39 1.467(3) . ? N4 C41 1.289(3) . ? N4 C40 1.461(3) . ? N5 C42 1.341(3) . ? N5 C41 1.345(3) . ? N6 C42 1.286(3) . ? N6 C40 1.460(3) . ? N7 C43 1.141(3) . ? N8 C44 1.134(4) . ? N9 C45 1.145(3) . ? N10 C46 1.139(3) . ? N11 C47 1.136(4) . ? N12 C48 1.130(3) . ? N13 C49 1.119(5) . ? C1 C6 1.407(4) . ? C1 C2 1.411(3) . ? C1 C7 1.509(3) . ? C2 C3 1.419(3) . ? C2 H2 0.9500 . ? C3 C4 1.409(4) . ? C3 C8 1.509(4) . ? C4 C5 1.406(4) . ? C4 H4 0.9500 . ? C5 C6 1.419(3) . ? C5 C9 1.516(4) . ? C6 H6 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C15 1.416(3) . ? C10 C11 1.417(3) . ? C10 C16 1.506(4) . ? C11 C12 1.407(4) . ? C11 H11 0.9500 . ? C12 C13 1.417(3) . ? C12 C17 1.513(3) . ? C13 C14 1.424(3) . ? C13 H13 0.9500 . ? C14 C15 1.410(3) . ? C14 C18 1.501(3) . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.413(3) . ? C19 C24 1.417(3) . ? C19 C25 1.510(3) . ? C20 C21 1.414(3) . ? C20 H20 0.9500 . ? C21 C22 1.407(3) . ? C21 C26 1.507(3) . ? C22 C23 1.410(3) . ? C22 H22 0.9500 . ? C23 C24 1.416(3) . ? C23 C27 1.505(3) . ? C24 H24 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C33 1.403(4) . ? C28 C29 1.415(4) . ? C28 C34 1.509(4) . ? C29 C30 1.404(4) . ? C29 H29 0.9500 . ? C30 C31 1.408(4) . ? C30 C35 1.516(3) . ? C31 C32 1.415(4) . ? C31 H31 0.9500 . ? C32 C33 1.403(4) . ? C32 C36 1.507(4) . ? C33 H33 0.9500 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C43 1.468(4) . ? C38 C44 1.467(4) . ? C39 C45 1.497(4) . ? C39 C40 1.570(4) . ? C40 C46 1.497(4) . ? C41 C47 1.467(4) . ? C42 C48 1.477(4) . ? C49 C50 1.477(6) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? 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 C4 Cr1 C11 107.13(9) . . ? C4 Cr1 C15 173.68(10) . . ? C11 Cr1 C15 69.26(9) . . ? C4 Cr1 C2 69.26(10) . . ? C11 Cr1 C2 115.23(10) . . ? C15 Cr1 C2 107.20(9) . . ? C4 Cr1 C6 69.05(9) . . ? C11 Cr1 C6 173.46(10) . . ? C15 Cr1 C6 115.04(9) . . ? C2 Cr1 C6 68.89(10) . . ? C4 Cr1 C13 114.97(10) . . ? C11 Cr1 C13 69.01(10) . . ? C15 Cr1 C13 69.06(9) . . ? C2 Cr1 C13 173.43(9) . . ? C6 Cr1 C13 107.38(10) . . ? C4 Cr1 C5 38.26(10) . . ? C11 Cr1 C5 135.45(10) . . ? C15 Cr1 C5 147.68(10) . . ? C2 Cr1 C5 82.32(10) . . ? C6 Cr1 C5 38.57(9) . . ? C13 Cr1 C5 98.08(10) . . ? C4 Cr1 C3 38.34(10) . . ? C11 Cr1 C3 98.23(9) . . ? C15 Cr1 C3 135.96(10) . . ? C2 Cr1 C3 38.56(9) . . ? C6 Cr1 C3 82.01(10) . . ? C13 Cr1 C3 147.58(10) . . ? C5 Cr1 C3 69.59(10) . . ? C4 Cr1 C12 98.08(9) . . ? C11 Cr1 C12 38.25(9) . . ? C15 Cr1 C12 82.24(9) . . ? C2 Cr1 C12 147.76(10) . . ? C6 Cr1 C12 135.88(10) . . ? C13 Cr1 C12 38.39(9) . . ? C5 Cr1 C12 106.39(10) . . ? C3 Cr1 C12 114.46(9) . . ? C4 Cr1 C10 135.79(10) . . ? C11 Cr1 C10 38.54(9) . . ? C15 Cr1 C10 38.47(9) . . ? C2 Cr1 C10 98.15(10) . . ? C6 Cr1 C10 147.62(10) . . ? C13 Cr1 C10 82.22(9) . . ? C5 Cr1 C10 173.34(10) . . ? C3 Cr1 C10 106.68(10) . . ? C12 Cr1 C10 69.75(9) . . ? C4 Cr1 C1 82.11(9) . . ? C11 Cr1 C1 147.90(10) . . ? C15 Cr1 C1 98.31(9) . . ? C2 Cr1 C1 38.26(9) . . ? C6 Cr1 C1 38.15(9) . . ? C13 Cr1 C1 135.80(10) . . ? C5 Cr1 C1 69.73(10) . . ? C3 Cr1 C1 69.63(9) . . ? C12 Cr1 C1 173.44(10) . . ? C10 Cr1 C1 114.63(9) . . ? C4 Cr1 C14 147.68(10) . . ? C11 Cr1 C14 82.25(9) . . ? C15 Cr1 C14 38.22(9) . . ? C2 Cr1 C14 135.55(9) . . ? C6 Cr1 C14 98.27(9) . . ? C13 Cr1 C14 38.50(9) . . ? C5 Cr1 C14 114.57(10) . . ? C3 Cr1 C14 173.48(10) . . ? C12 Cr1 C14 69.83(9) . . ? C10 Cr1 C14 69.68(9) . . ? C1 Cr1 C14 106.59(9) . . ? C31 Cr2 C22 108.52(10) . . ? C31 Cr2 C33 69.02(11) . . ? C22 Cr2 C33 175.85(11) . . ? C31 Cr2 C20 176.34(10) . . ? C22 Cr2 C20 68.96(9) . . ? C33 Cr2 C20 113.65(10) . . ? C31 Cr2 C29 68.87(10) . . ? C22 Cr2 C29 113.74(9) . . ? C33 Cr2 C29 68.83(10) . . ? C20 Cr2 C29 109.42(10) . . ? C31 Cr2 C24 112.74(10) . . ? C22 Cr2 C24 69.09(9) . . ? C33 Cr2 C24 108.48(10) . . ? C20 Cr2 C24 69.15(9) . . ? C29 Cr2 C24 176.39(10) . . ? C31 Cr2 C32 38.52(10) . . ? C22 Cr2 C32 138.04(11) . . ? C33 Cr2 C32 38.16(11) . . ? C20 Cr2 C32 145.04(10) . . ? C29 Cr2 C32 81.89(10) . . ? C24 Cr2 C32 97.44(10) . . ? C31 Cr2 C19 144.82(10) . . ? C22 Cr2 C19 82.12(9) . . ? C33 Cr2 C19 98.03(9) . . ? C20 Cr2 C19 38.36(9) . . ? C29 Cr2 C19 138.63(10) . . ? C24 Cr2 C19 38.47(9) . . ? C32 Cr2 C19 112.41(9) . . ? C31 Cr2 C23 97.49(10) . . ? C22 Cr2 C23 38.32(9) . . ? C33 Cr2 C23 137.90(11) . . ? C20 Cr2 C23 82.14(9) . . ? C29 Cr2 C23 145.15(10) . . ? C24 Cr2 C23 38.42(9) . . ? C32 Cr2 C23 107.75(11) . . ? C19 Cr2 C23 69.75(9) . . ? C31 Cr2 C30 38.28(10) . . ? C22 Cr2 C30 98.31(9) . . ? C33 Cr2 C30 81.80(9) . . ? C20 Cr2 C30 138.62(10) . . ? C29 Cr2 C30 38.09(10) . . ? C24 Cr2 C30 144.87(10) . . ? C32 Cr2 C30 69.55(10) . . ? C19 Cr2 C30 176.50(10) . . ? C23 Cr2 C30 112.70(10) . . ? C31 Cr2 C28 82.04(10) . . ? C22 Cr2 C28 145.72(10) . . ? C33 Cr2 C28 38.12(11) . . ? C20 Cr2 C28 98.60(10) . . ? C29 Cr2 C28 38.40(10) . . ? C24 Cr2 C28 138.07(10) . . ? C32 Cr2 C28 69.33(11) . . ? C19 Cr2 C28 108.31(10) . . ? C23 Cr2 C28 175.83(10) . . ? C30 Cr2 C28 69.42(10) . . ? C31 Cr2 C21 138.17(10) . . ? C22 Cr2 C21 38.19(9) . . ? C33 Cr2 C21 145.66(11) . . ? C20 Cr2 C21 38.32(9) . . ? C29 Cr2 C21 98.80(9) . . ? C24 Cr2 C21 82.11(9) . . ? C32 Cr2 C21 176.06(11) . . ? C19 Cr2 C21 69.60(9) . . ? C23 Cr2 C21 69.49(9) . . ? C30 Cr2 C21 108.62(9) . . ? C28 Cr2 C21 113.58(10) . . ? C37 N1 C38 110.0(2) . . ? C38 N2 C39 112.0(2) . . ? C37 N3 C39 112.4(2) . . ? C41 N4 C40 113.6(2) . . ? C42 N5 C41 110.2(2) . . ? C42 N6 C40 113.8(2) . . ? C6 C1 C2 118.7(2) . . ? C6 C1 C7 120.8(2) . . ? C2 C1 C7 120.5(3) . . ? C6 C1 Cr1 70.25(13) . . ? C2 C1 Cr1 70.16(13) . . ? C7 C1 Cr1 130.81(17) . . ? C1 C2 C3 121.1(2) . . ? C1 C2 Cr1 71.58(13) . . ? C3 C2 Cr1 71.24(14) . . ? C1 C2 H2 119.4 . . ? C3 C2 H2 119.4 . . ? Cr1 C2 H2 130.5 . . ? C4 C3 C2 118.5(2) . . ? C4 C3 C8 120.9(2) . . ? C2 C3 C8 120.6(3) . . ? C4 C3 Cr1 70.04(14) . . ? C2 C3 Cr1 70.20(14) . . ? C8 C3 Cr1 130.79(18) . . ? C5 C4 C3 121.8(2) . . ? C5 C4 Cr1 71.58(14) . . ? C3 C4 Cr1 71.62(14) . . ? C5 C4 H4 119.1 . . ? C3 C4 H4 119.1 . . ? Cr1 C4 H4 130.5 . . ? C4 C5 C6 118.3(2) . . ? C4 C5 C9 121.1(2) . . ? C6 C5 C9 120.6(2) . . ? C4 C5 Cr1 70.16(14) . . ? C6 C5 Cr1 70.31(14) . . ? C9 C5 Cr1 130.80(19) . . ? C1 C6 C5 121.5(2) . . ? C1 C6 Cr1 71.60(13) . . ? C5 C6 Cr1 71.11(13) . . ? C1 C6 H6 119.2 . . ? C5 C6 H6 119.2 . . ? Cr1 C6 H6 130.9 . . ? C1 C7 H7A 109.5 . . ? C1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C15 C10 C11 118.2(2) . . ? C15 C10 C16 120.4(2) . . ? C11 C10 C16 121.4(2) . . ? C15 C10 Cr1 70.10(13) . . ? C11 C10 Cr1 69.93(14) . . ? C16 C10 Cr1 130.61(17) . . ? C12 C11 C10 121.7(2) . . ? C12 C11 Cr1 71.65(13) . . ? C10 C11 Cr1 71.53(13) . . ? C12 C11 H11 119.1 . . ? C10 C11 H11 119.1 . . ? Cr1 C11 H11 130.4 . . ? C11 C12 C13 118.8(2) . . ? C11 C12 C17 121.0(2) . . ? C13 C12 C17 120.2(2) . . ? C11 C12 Cr1 70.10(13) . . ? C13 C12 Cr1 70.67(13) . . ? C17 C12 Cr1 130.38(18) . . ? C12 C13 C14 121.1(2) . . ? C12 C13 Cr1 70.94(14) . . ? C14 C13 Cr1 71.29(13) . . ? C12 C13 H13 119.4 . . ? C14 C13 H13 119.4 . . ? Cr1 C13 H13 131.2 . . ? C15 C14 C13 118.3(2) . . ? C15 C14 C18 120.4(2) . . ? C13 C14 C18 121.4(2) . . ? C15 C14 Cr1 69.84(13) . . ? C13 C14 Cr1 70.20(13) . . ? C18 C14 Cr1 131.15(17) . . ? C14 C15 C10 121.9(2) . . ? C14 C15 Cr1 71.95(13) . . ? C10 C15 Cr1 71.44(13) . . ? C14 C15 H15 119.0 . . ? C10 C15 H15 119.0 . . ? Cr1 C15 H15 130.3 . . ? C10 C16 H16A 109.5 . . ? C10 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C10 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C24 118.6(2) . . ? C20 C19 C25 120.3(2) . . ? C24 C19 C25 121.1(2) . . ? C20 C19 Cr2 70.26(13) . . ? C24 C19 Cr2 70.28(12) . . ? C25 C19 Cr2 129.91(18) . . ? C19 C20 C21 121.5(2) . . ? C19 C20 Cr2 71.38(13) . . ? C21 C20 Cr2 71.69(13) . . ? C19 C20 H20 119.2 . . ? C21 C20 H20 119.2 . . ? Cr2 C20 H20 130.4 . . ? C22 C21 C20 118.3(2) . . ? C22 C21 C26 120.7(2) . . ? C20 C21 C26 121.0(2) . . ? C22 C21 Cr2 69.85(14) . . ? C20 C21 Cr2 69.99(14) . . ? C26 C21 Cr2 131.15(18) . . ? C21 C22 C23 121.9(2) . . ? C21 C22 Cr2 71.96(14) . . ? C23 C22 Cr2 71.63(14) . . ? C21 C22 H22 119.0 . . ? C23 C22 H22 119.0 . . ? Cr2 C22 H22 130.1 . . ? C22 C23 C24 118.5(2) . . ? C22 C23 C27 120.7(2) . . ? C24 C23 C27 120.8(2) . . ? C22 C23 Cr2 70.05(13) . . ? C24 C23 Cr2 70.28(14) . . ? C27 C23 Cr2 130.94(18) . . ? C23 C24 C19 121.1(2) . . ? C23 C24 Cr2 71.30(13) . . ? C19 C24 Cr2 71.25(13) . . ? C23 C24 H24 119.4 . . ? C19 C24 H24 119.4 . . ? Cr2 C24 H24 130.8 . . ? C19 C25 H25A 109.5 . . ? C19 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C19 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C33 C28 C29 118.3(3) . . ? C33 C28 C34 121.1(3) . . ? C29 C28 C34 120.6(3) . . ? C33 C28 Cr2 70.09(15) . . ? C29 C28 Cr2 70.16(14) . . ? C34 C28 Cr2 131.10(19) . . ? C30 C29 C28 121.4(2) . . ? C30 C29 Cr2 71.52(14) . . ? C28 C29 Cr2 71.44(14) . . ? C30 C29 H29 119.3 . . ? C28 C29 H29 119.3 . . ? Cr2 C29 H29 130.5 . . ? C29 C30 C31 118.8(2) . . ? C29 C30 C35 120.3(3) . . ? C31 C30 C35 120.9(3) . . ? C29 C30 Cr2 70.38(13) . . ? C31 C30 Cr2 70.01(13) . . ? C35 C30 Cr2 130.24(18) . . ? C30 C31 C32 121.2(3) . . ? C30 C31 Cr2 71.71(14) . . ? C32 C31 Cr2 71.40(14) . . ? C30 C31 H31 119.4 . . ? C32 C31 H31 119.4 . . ? Cr2 C31 H31 130.1 . . ? C33 C32 C31 118.5(2) . . ? C33 C32 C36 120.8(3) . . ? C31 C32 C36 120.7(3) . . ? C33 C32 Cr2 70.33(14) . . ? C31 C32 Cr2 70.08(14) . . ? C36 C32 Cr2 130.6(2) . . ? C32 C33 C28 121.9(2) . . ? C32 C33 Cr2 71.50(15) . . ? C28 C33 Cr2 71.79(15) . . ? C32 C33 H33 119.1 . . ? C28 C33 H33 119.1 . . ? Cr2 C33 H33 130.4 . . ? C28 C34 H34A 109.5 . . ? C28 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C28 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C30 C35 H35A 109.5 . . ? C30 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C30 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C32 C36 H36A 109.5 . . ? C32 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C32 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N3 C37 N1 130.6(2) . . ? N3 C37 C43 115.2(3) . . ? N1 C37 C43 114.2(3) . . ? N2 C38 N1 131.0(3) . . ? N2 C38 C44 115.1(2) . . ? N1 C38 C44 113.9(3) . . ? N2 C39 N3 116.5(2) . . ? N2 C39 C45 108.1(2) . . ? N3 C39 C45 107.1(2) . . ? N2 C39 C40 106.4(2) . . ? N3 C39 C40 110.0(2) . . ? C45 C39 C40 108.6(2) . . ? N6 C40 N4 118.5(2) . . ? N6 C40 C46 106.0(2) . . ? N4 C40 C46 108.3(2) . . ? N6 C40 C39 108.2(2) . . ? N4 C40 C39 107.1(2) . . ? C46 C40 C39 108.38(19) . . ? N4 C41 N5 131.6(2) . . ? N4 C41 C47 115.0(2) . . ? N5 C41 C47 113.4(2) . . ? N6 C42 N5 131.8(2) . . ? N6 C42 C48 114.4(2) . . ? N5 C42 C48 113.7(2) . . ? N7 C43 C37 177.6(3) . . ? N8 C44 C38 178.2(3) . . ? N9 C45 C39 175.1(3) . . ? N10 C46 C40 175.4(3) . . ? N11 C47 C41 176.6(4) . . ? N12 C48 C42 179.1(3) . . ? N13 C49 C50 177.0(5) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 Cr1 C1 C6 65.93(15) . . . . ? C11 Cr1 C1 C6 175.71(17) . . . . ? C15 Cr1 C1 C6 -120.44(15) . . . . ? C2 Cr1 C1 C6 132.3(2) . . . . ? C13 Cr1 C1 C6 -52.0(2) . . . . ? C5 Cr1 C1 C6 28.48(15) . . . . ? C3 Cr1 C1 C6 103.45(16) . . . . ? C12 Cr1 C1 C6 -26.1(9) . . . . ? C10 Cr1 C1 C6 -156.97(14) . . . . ? C14 Cr1 C1 C6 -82.16(15) . . . . ? C4 Cr1 C1 C2 -66.33(16) . . . . ? C11 Cr1 C1 C2 43.4(2) . . . . ? C15 Cr1 C1 C2 107.30(15) . . . . ? C6 Cr1 C1 C2 -132.3(2) . . . . ? C13 Cr1 C1 C2 175.71(15) . . . . ? C5 Cr1 C1 C2 -103.78(17) . . . . ? C3 Cr1 C1 C2 -28.82(15) . . . . ? C12 Cr1 C1 C2 -158.4(8) . . . . ? C10 Cr1 C1 C2 70.77(17) . . . . ? C14 Cr1 C1 C2 145.58(15) . . . . ? C4 Cr1 C1 C7 -180.0(3) . . . . ? C11 Cr1 C1 C7 -70.2(3) . . . . ? C15 Cr1 C1 C7 -6.4(3) . . . . ? C2 Cr1 C1 C7 -113.7(3) . . . . ? C6 Cr1 C1 C7 114.1(3) . . . . ? C13 Cr1 C1 C7 62.1(3) . . . . ? C5 Cr1 C1 C7 142.6(3) . . . . ? C3 Cr1 C1 C7 -142.5(3) . . . . ? C12 Cr1 C1 C7 88.0(9) . . . . ? C10 Cr1 C1 C7 -42.9(3) . . . . ? C14 Cr1 C1 C7 31.9(3) . . . . ? C6 C1 C2 C3 0.7(3) . . . . ? C7 C1 C2 C3 179.8(2) . . . . ? Cr1 C1 C2 C3 53.3(2) . . . . ? C6 C1 C2 Cr1 -52.59(19) . . . . ? C7 C1 C2 Cr1 126.4(2) . . . . ? C4 Cr1 C2 C1 104.06(17) . . . . ? C11 Cr1 C2 C1 -156.18(15) . . . . ? C15 Cr1 C2 C1 -81.48(16) . . . . ? C6 Cr1 C2 C1 29.34(14) . . . . ? C13 Cr1 C2 C1 -27.1(9) . . . . ? C5 Cr1 C2 C1 66.83(16) . . . . ? C3 Cr1 C2 C1 133.5(2) . . . . ? C12 Cr1 C2 C1 175.48(17) . . . . ? C10 Cr1 C2 C1 -119.89(15) . . . . ? C14 Cr1 C2 C1 -50.7(2) . . . . ? C4 Cr1 C2 C3 -29.48(15) . . . . ? C11 Cr1 C2 C3 70.29(17) . . . . ? C15 Cr1 C2 C3 144.98(15) . . . . ? C6 Cr1 C2 C3 -104.19(17) . . . . ? C13 Cr1 C2 C3 -160.6(8) . . . . ? C5 Cr1 C2 C3 -66.71(16) . . . . ? C12 Cr1 C2 C3 41.9(3) . . . . ? C10 Cr1 C2 C3 106.58(16) . . . . ? C1 Cr1 C2 C3 -133.5(2) . . . . ? C14 Cr1 C2 C3 175.79(15) . . . . ? C1 C2 C3 C4 -1.0(3) . . . . ? Cr1 C2 C3 C4 52.52(19) . . . . ? C1 C2 C3 C8 -179.9(2) . . . . ? Cr1 C2 C3 C8 -126.4(2) . . . . ? C1 C2 C3 Cr1 -53.5(2) . . . . ? C11 Cr1 C3 C4 107.26(15) . . . . ? C15 Cr1 C3 C4 175.84(13) . . . . ? C2 Cr1 C3 C4 -132.1(2) . . . . ? C6 Cr1 C3 C4 -66.14(15) . . . . ? C13 Cr1 C3 C4 43.8(2) . . . . ? C5 Cr1 C3 C4 -28.33(14) . . . . ? C12 Cr1 C3 C4 70.96(16) . . . . ? C10 Cr1 C3 C4 145.84(14) . . . . ? C1 Cr1 C3 C4 -103.49(16) . . . . ? C14 Cr1 C3 C4 -159.0(7) . . . . ? C4 Cr1 C3 C2 132.1(2) . . . . ? C11 Cr1 C3 C2 -120.63(16) . . . . ? C15 Cr1 C3 C2 -52.1(2) . . . . ? C6 Cr1 C3 C2 65.97(16) . . . . ? C13 Cr1 C3 C2 175.94(17) . . . . ? C5 Cr1 C3 C2 103.77(16) . . . . ? C12 Cr1 C3 C2 -156.94(15) . . . . ? C10 Cr1 C3 C2 -82.05(16) . . . . ? C1 Cr1 C3 C2 28.61(15) . . . . ? C14 Cr1 C3 C2 -26.9(9) . . . . ? C4 Cr1 C3 C8 -114.1(3) . . . . ? C11 Cr1 C3 C8 -6.8(3) . . . . ? C15 Cr1 C3 C8 61.7(3) . . . . ? C2 Cr1 C3 C8 113.8(3) . . . . ? C6 Cr1 C3 C8 179.8(3) . . . . ? C13 Cr1 C3 C8 -70.3(3) . . . . ? C5 Cr1 C3 C8 -142.4(3) . . . . ? C12 Cr1 C3 C8 -43.1(3) . . . . ? C10 Cr1 C3 C8 31.7(3) . . . . ? C1 Cr1 C3 C8 142.4(3) . . . . ? C14 Cr1 C3 C8 86.9(8) . . . . ? C2 C3 C4 C5 0.7(3) . . . . ? C8 C3 C4 C5 179.7(2) . . . . ? Cr1 C3 C4 C5 53.3(2) . . . . ? C2 C3 C4 Cr1 -52.60(19) . . . . ? C8 C3 C4 Cr1 126.3(2) . . . . ? C11 Cr1 C4 C5 144.44(15) . . . . ? C15 Cr1 C4 C5 -161.3(7) . . . . ? C2 Cr1 C4 C5 -104.45(16) . . . . ? C6 Cr1 C4 C5 -29.95(15) . . . . ? C13 Cr1 C4 C5 70.10(17) . . . . ? C3 Cr1 C4 C5 -134.1(2) . . . . ? C12 Cr1 C4 C5 106.27(16) . . . . ? C10 Cr1 C4 C5 175.44(14) . . . . ? C1 Cr1 C4 C5 -67.11(16) . . . . ? C14 Cr1 C4 C5 41.6(2) . . . . ? C11 Cr1 C4 C3 -81.48(15) . . . . ? C15 Cr1 C4 C3 -27.2(8) . . . . ? C2 Cr1 C4 C3 29.64(14) . . . . ? C6 Cr1 C4 C3 104.13(16) . . . . ? C13 Cr1 C4 C3 -155.82(14) . . . . ? C5 Cr1 C4 C3 134.1(2) . . . . ? C12 Cr1 C4 C3 -119.64(15) . . . . ? C10 Cr1 C4 C3 -50.47(19) . . . . ? C1 Cr1 C4 C3 66.98(15) . . . . ? C14 Cr1 C4 C3 175.64(15) . . . . ? C3 C4 C5 C6 -0.2(4) . . . . ? Cr1 C4 C5 C6 53.1(2) . . . . ? C3 C4 C5 C9 -179.7(2) . . . . ? Cr1 C4 C5 C9 -126.4(2) . . . . ? C3 C4 C5 Cr1 -53.3(2) . . . . ? C11 Cr1 C5 C4 -52.4(2) . . . . ? C15 Cr1 C5 C4 176.22(16) . . . . ? C2 Cr1 C5 C4 66.04(16) . . . . ? C6 Cr1 C5 C4 131.6(2) . . . . ? C13 Cr1 C5 C4 -120.58(15) . . . . ? C3 Cr1 C5 C4 28.39(14) . . . . ? C12 Cr1 C5 C4 -82.16(16) . . . . ? C10 Cr1 C5 C4 -28.5(9) . . . . ? C1 Cr1 C5 C4 103.41(16) . . . . ? C14 Cr1 C5 C4 -157.04(14) . . . . ? C4 Cr1 C5 C6 -131.6(2) . . . . ? C11 Cr1 C5 C6 176.01(15) . . . . ? C15 Cr1 C5 C6 44.6(2) . . . . ? C2 Cr1 C5 C6 -65.56(16) . . . . ? C13 Cr1 C5 C6 107.82(16) . . . . ? C3 Cr1 C5 C6 -103.21(17) . . . . ? C12 Cr1 C5 C6 146.24(15) . . . . ? C10 Cr1 C5 C6 -160.1(8) . . . . ? C1 Cr1 C5 C6 -28.19(15) . . . . ? C14 Cr1 C5 C6 71.35(17) . . . . ? C4 Cr1 C5 C9 114.5(3) . . . . ? C11 Cr1 C5 C9 62.1(3) . . . . ? C15 Cr1 C5 C9 -69.3(3) . . . . ? C2 Cr1 C5 C9 -179.5(3) . . . . ? C6 Cr1 C5 C9 -113.9(3) . . . . ? C13 Cr1 C5 C9 -6.1(3) . . . . ? C3 Cr1 C5 C9 142.9(3) . . . . ? C12 Cr1 C5 C9 32.3(3) . . . . ? C10 Cr1 C5 C9 86.0(9) . . . . ? C1 Cr1 C5 C9 -142.1(3) . . . . ? C14 Cr1 C5 C9 -42.6(3) . . . . ? C2 C1 C6 C5 -0.3(3) . . . . ? C7 C1 C6 C5 -179.3(2) . . . . ? Cr1 C1 C6 C5 -52.8(2) . . . . ? C2 C1 C6 Cr1 52.55(19) . . . . ? C7 C1 C6 Cr1 -126.5(2) . . . . ? C4 C5 C6 C1 0.0(4) . . . . ? C9 C5 C6 C1 179.5(2) . . . . ? Cr1 C5 C6 C1 53.0(2) . . . . ? C4 C5 C6 Cr1 -53.0(2) . . . . ? C9 C5 C6 Cr1 126.5(2) . . . . ? C4 Cr1 C6 C1 -104.44(16) . . . . ? C11 Cr1 C6 C1 -159.6(8) . . . . ? C15 Cr1 C6 C1 70.33(16) . . . . ? C2 Cr1 C6 C1 -29.42(14) . . . . ? C13 Cr1 C6 C1 144.84(14) . . . . ? C5 Cr1 C6 C1 -134.2(2) . . . . ? C3 Cr1 C6 C1 -67.03(15) . . . . ? C12 Cr1 C6 C1 175.86(14) . . . . ? C10 Cr1 C6 C1 41.6(2) . . . . ? C14 Cr1 C6 C1 106.39(15) . . . . ? C4 Cr1 C6 C5 29.72(16) . . . . ? C11 Cr1 C6 C5 -25.4(9) . . . . ? C15 Cr1 C6 C5 -155.51(15) . . . . ? C2 Cr1 C6 C5 104.73(17) . . . . ? C13 Cr1 C6 C5 -81.00(17) . . . . ? C3 Cr1 C6 C5 67.13(16) . . . . ? C12 Cr1 C6 C5 -50.0(2) . . . . ? C10 Cr1 C6 C5 175.77(17) . . . . ? C1 Cr1 C6 C5 134.2(2) . . . . ? C14 Cr1 C6 C5 -119.45(16) . . . . ? C4 Cr1 C10 C15 176.00(14) . . . . ? C11 Cr1 C10 C15 -131.8(2) . . . . ? C2 Cr1 C10 C15 107.45(14) . . . . ? C6 Cr1 C10 C15 44.4(2) . . . . ? C13 Cr1 C10 C15 -65.93(14) . . . . ? C5 Cr1 C10 C15 -158.9(8) . . . . ? C3 Cr1 C10 C15 146.03(14) . . . . ? C12 Cr1 C10 C15 -103.47(15) . . . . ? C1 Cr1 C10 C15 71.24(15) . . . . ? C14 Cr1 C10 C15 -28.27(13) . . . . ? C4 Cr1 C10 C11 -52.2(2) . . . . ? C15 Cr1 C10 C11 131.8(2) . . . . ? C2 Cr1 C10 C11 -120.75(15) . . . . ? C6 Cr1 C10 C11 176.21(17) . . . . ? C13 Cr1 C10 C11 65.88(15) . . . . ? C5 Cr1 C10 C11 -27.1(9) . . . . ? C3 Cr1 C10 C11 -82.16(16) . . . . ? C12 Cr1 C10 C11 28.33(14) . . . . ? C1 Cr1 C10 C11 -156.96(14) . . . . ? C14 Cr1 C10 C11 103.54(15) . . . . ? C4 Cr1 C10 C16 62.5(3) . . . . ? C11 Cr1 C10 C16 114.7(3) . . . . ? C15 Cr1 C10 C16 -113.5(3) . . . . ? C2 Cr1 C10 C16 -6.1(3) . . . . ? C6 Cr1 C10 C16 -69.1(3) . . . . ? C13 Cr1 C10 C16 -179.5(3) . . . . ? C5 Cr1 C10 C16 87.5(8) . . . . ? C3 Cr1 C10 C16 32.5(3) . . . . ? C12 Cr1 C10 C16 143.0(3) . . . . ? C1 Cr1 C10 C16 -42.3(3) . . . . ? C14 Cr1 C10 C16 -141.8(3) . . . . ? C15 C10 C11 C12 -0.7(3) . . . . ? C16 C10 C11 C12 -179.4(2) . . . . ? Cr1 C10 C11 C12 -53.4(2) . . . . ? C15 C10 C11 Cr1 52.66(19) . . . . ? C16 C10 C11 Cr1 -126.1(2) . . . . ? C4 Cr1 C11 C12 -81.18(16) . . . . ? C15 Cr1 C11 C12 104.30(16) . . . . ? C2 Cr1 C11 C12 -155.85(14) . . . . ? C6 Cr1 C11 C12 -27.9(9) . . . . ? C13 Cr1 C11 C12 29.61(14) . . . . ? C5 Cr1 C11 C12 -50.3(2) . . . . ? C3 Cr1 C11 C12 -119.48(15) . . . . ? C10 Cr1 C11 C12 134.0(2) . . . . ? C1 Cr1 C11 C12 176.07(16) . . . . ? C14 Cr1 C11 C12 67.08(15) . . . . ? C4 Cr1 C11 C10 144.79(15) . . . . ? C15 Cr1 C11 C10 -29.73(14) . . . . ? C2 Cr1 C11 C10 70.13(16) . . . . ? C6 Cr1 C11 C10 -161.9(8) . . . . ? C13 Cr1 C11 C10 -104.41(16) . . . . ? C5 Cr1 C11 C10 175.68(15) . . . . ? C3 Cr1 C11 C10 106.49(15) . . . . ? C12 Cr1 C11 C10 -134.0(2) . . . . ? C1 Cr1 C11 C10 42.0(2) . . . . ? C14 Cr1 C11 C10 -66.95(15) . . . . ? C10 C11 C12 C13 0.2(3) . . . . ? Cr1 C11 C12 C13 -53.11(19) . . . . ? C10 C11 C12 C17 179.2(2) . . . . ? Cr1 C11 C12 C17 125.9(2) . . . . ? C10 C11 C12 Cr1 53.3(2) . . . . ? C4 Cr1 C12 C11 107.48(15) . . . . ? C15 Cr1 C12 C11 -66.15(15) . . . . ? C2 Cr1 C12 C11 43.9(2) . . . . ? C6 Cr1 C12 C11 175.61(15) . . . . ? C13 Cr1 C12 C11 -132.0(2) . . . . ? C5 Cr1 C12 C11 145.76(15) . . . . ? C3 Cr1 C12 C11 71.16(17) . . . . ? C10 Cr1 C12 C11 -28.52(14) . . . . ? C1 Cr1 C12 C11 -161.4(8) . . . . ? C14 Cr1 C12 C11 -103.52(16) . . . . ? C4 Cr1 C12 C13 -120.50(16) . . . . ? C11 Cr1 C12 C13 132.0(2) . . . . ? C15 Cr1 C12 C13 65.87(15) . . . . ? C2 Cr1 C12 C13 175.94(17) . . . . ? C6 Cr1 C12 C13 -52.4(2) . . . . ? C5 Cr1 C12 C13 -82.22(16) . . . . ? C3 Cr1 C12 C13 -156.82(15) . . . . ? C10 Cr1 C12 C13 103.49(16) . . . . ? C1 Cr1 C12 C13 -29.4(9) . . . . ? C14 Cr1 C12 C13 28.49(14) . . . . ? C4 Cr1 C12 C17 -6.8(3) . . . . ? C11 Cr1 C12 C17 -114.3(3) . . . . ? C15 Cr1 C12 C17 179.5(3) . . . . ? C2 Cr1 C12 C17 -70.4(3) . . . . ? C6 Cr1 C12 C17 61.3(3) . . . . ? C13 Cr1 C12 C17 113.7(3) . . . . ? C5 Cr1 C12 C17 31.5(3) . . . . ? C3 Cr1 C12 C17 -43.1(3) . . . . ? C10 Cr1 C12 C17 -142.8(3) . . . . ? C1 Cr1 C12 C17 84.3(9) . . . . ? C14 Cr1 C12 C17 142.2(3) . . . . ? C11 C12 C13 C14 0.1(3) . . . . ? C17 C12 C13 C14 -178.9(2) . . . . ? Cr1 C12 C13 C14 -52.8(2) . . . . ? C11 C12 C13 Cr1 52.84(19) . . . . ? C17 C12 C13 Cr1 -126.2(2) . . . . ? C4 Cr1 C13 C12 70.22(17) . . . . ? C11 Cr1 C13 C12 -29.52(14) . . . . ? C15 Cr1 C13 C12 -104.49(16) . . . . ? C2 Cr1 C13 C12 -160.7(8) . . . . ? C6 Cr1 C13 C12 144.71(15) . . . . ? C5 Cr1 C13 C12 106.24(15) . . . . ? C3 Cr1 C13 C12 41.9(2) . . . . ? C10 Cr1 C13 C12 -67.04(15) . . . . ? C1 Cr1 C13 C12 175.39(15) . . . . ? C14 Cr1 C13 C12 -134.0(2) . . . . ? C4 Cr1 C13 C14 -155.77(14) . . . . ? C11 Cr1 C13 C14 104.49(16) . . . . ? C15 Cr1 C13 C14 29.52(14) . . . . ? C2 Cr1 C13 C14 -26.7(9) . . . . ? C6 Cr1 C13 C14 -81.29(15) . . . . ? C5 Cr1 C13 C14 -119.75(15) . . . . ? C3 Cr1 C13 C14 175.94(17) . . . . ? C12 Cr1 C13 C14 134.0(2) . . . . ? C10 Cr1 C13 C14 66.97(15) . . . . ? C1 Cr1 C13 C14 -50.6(2) . . . . ? C12 C13 C14 C15 0.1(3) . . . . ? Cr1 C13 C14 C15 -52.45(18) . . . . ? C12 C13 C14 C18 179.4(2) . . . . ? Cr1 C13 C14 C18 126.8(2) . . . . ? C12 C13 C14 Cr1 52.6(2) . . . . ? C4 Cr1 C14 C15 176.03(15) . . . . ? C11 Cr1 C14 C15 66.12(14) . . . . ? C2 Cr1 C14 C15 -52.27(19) . . . . ? C6 Cr1 C14 C15 -120.46(14) . . . . ? C13 Cr1 C14 C15 131.9(2) . . . . ? C5 Cr1 C14 C15 -157.12(13) . . . . ? C3 Cr1 C14 C15 -28.5(8) . . . . ? C12 Cr1 C14 C15 103.53(15) . . . . ? C10 Cr1 C14 C15 28.44(13) . . . . ? C1 Cr1 C14 C15 -82.26(14) . . . . ? C4 Cr1 C14 C13 44.1(2) . . . . ? C11 Cr1 C14 C13 -65.82(15) . . . . ? C15 Cr1 C14 C13 -131.9(2) . . . . ? C2 Cr1 C14 C13 175.79(15) . . . . ? C6 Cr1 C14 C13 107.59(15) . . . . ? C5 Cr1 C14 C13 70.94(16) . . . . ? C3 Cr1 C14 C13 -160.5(7) . . . . ? C12 Cr1 C14 C13 -28.41(14) . . . . ? C10 Cr1 C14 C13 -103.51(16) . . . . ? C1 Cr1 C14 C13 145.80(15) . . . . ? C4 Cr1 C14 C18 -70.8(3) . . . . ? C11 Cr1 C14 C18 179.3(2) . . . . ? C15 Cr1 C14 C18 113.2(3) . . . . ? C2 Cr1 C14 C18 60.9(3) . . . . ? C6 Cr1 C14 C18 -7.3(3) . . . . ? C13 Cr1 C14 C18 -114.8(3) . . . . ? C5 Cr1 C14 C18 -43.9(3) . . . . ? C3 Cr1 C14 C18 84.7(8) . . . . ? C12 Cr1 C14 C18 -143.3(3) . . . . ? C10 Cr1 C14 C18 141.6(3) . . . . ? C1 Cr1 C14 C18 30.9(3) . . . . ? C13 C14 C15 C10 -0.7(3) . . . . ? C18 C14 C15 C10 -180.0(2) . . . . ? Cr1 C14 C15 C10 -53.30(19) . . . . ? C13 C14 C15 Cr1 52.62(18) . . . . ? C18 C14 C15 Cr1 -126.7(2) . . . . ? C11 C10 C15 C14 1.0(3) . . . . ? C16 C10 C15 C14 179.7(2) . . . . ? Cr1 C10 C15 C14 53.53(19) . . . . ? C11 C10 C15 Cr1 -52.58(19) . . . . ? C16 C10 C15 Cr1 126.2(2) . . . . ? C4 Cr1 C15 C14 -160.4(7) . . . . ? C11 Cr1 C15 C14 -104.34(14) . . . . ? C2 Cr1 C15 C14 144.56(13) . . . . ? C6 Cr1 C15 C14 70.31(15) . . . . ? C13 Cr1 C15 C14 -29.72(13) . . . . ? C5 Cr1 C15 C14 41.4(2) . . . . ? C3 Cr1 C15 C14 175.53(13) . . . . ? C12 Cr1 C15 C14 -67.08(14) . . . . ? C10 Cr1 C15 C14 -134.12(19) . . . . ? C1 Cr1 C15 C14 106.32(14) . . . . ? C4 Cr1 C15 C10 -26.2(8) . . . . ? C11 Cr1 C15 C10 29.78(14) . . . . ? C2 Cr1 C15 C10 -81.32(15) . . . . ? C6 Cr1 C15 C10 -155.57(14) . . . . ? C13 Cr1 C15 C10 104.40(15) . . . . ? C5 Cr1 C15 C10 175.52(16) . . . . ? C3 Cr1 C15 C10 -50.35(18) . . . . ? C12 Cr1 C15 C10 67.04(14) . . . . ? C1 Cr1 C15 C10 -119.56(14) . . . . ? C14 Cr1 C15 C10 134.12(19) . . . . ? C31 Cr2 C19 C20 -176.97(17) . . . . ? C22 Cr2 C19 C20 -65.85(15) . . . . ? C33 Cr2 C19 C20 118.34(16) . . . . ? C29 Cr2 C19 C20 51.4(2) . . . . ? C24 Cr2 C19 C20 -132.0(2) . . . . ? C32 Cr2 C19 C20 155.14(16) . . . . ? C23 Cr2 C19 C20 -103.37(16) . . . . ? C30 Cr2 C19 C20 31.5(16) . . . . ? C28 Cr2 C19 C20 80.55(16) . . . . ? C21 Cr2 C19 C20 -28.51(15) . . . . ? C31 Cr2 C19 C24 -45.0(2) . . . . ? C22 Cr2 C19 C24 66.11(15) . . . . ? C33 Cr2 C19 C24 -109.70(16) . . . . ? C20 Cr2 C19 C24 132.0(2) . . . . ? C29 Cr2 C19 C24 -176.65(15) . . . . ? C32 Cr2 C19 C24 -72.91(17) . . . . ? C23 Cr2 C19 C24 28.59(14) . . . . ? C30 Cr2 C19 C24 163.4(15) . . . . ? C28 Cr2 C19 C24 -147.50(15) . . . . ? C21 Cr2 C19 C24 103.45(16) . . . . ? C31 Cr2 C19 C25 69.6(3) . . . . ? C22 Cr2 C19 C25 -179.3(3) . . . . ? C33 Cr2 C19 C25 4.9(3) . . . . ? C20 Cr2 C19 C25 -113.4(3) . . . . ? C29 Cr2 C19 C25 -62.0(3) . . . . ? C24 Cr2 C19 C25 114.6(3) . . . . ? C32 Cr2 C19 C25 41.7(3) . . . . ? C23 Cr2 C19 C25 143.2(3) . . . . ? C30 Cr2 C19 C25 -82.0(16) . . . . ? C28 Cr2 C19 C25 -32.9(3) . . . . ? C21 Cr2 C19 C25 -141.9(3) . . . . ? C24 C19 C20 C21 0.6(3) . . . . ? C25 C19 C20 C21 178.9(2) . . . . ? Cr2 C19 C20 C21 53.5(2) . . . . ? C24 C19 C20 Cr2 -52.86(19) . . . . ? C25 C19 C20 Cr2 125.4(2) . . . . ? C31 Cr2 C20 C19 151.5(16) . . . . ? C22 Cr2 C20 C19 104.44(16) . . . . ? C33 Cr2 C20 C19 -72.08(17) . . . . ? C29 Cr2 C20 C19 -146.80(15) . . . . ? C24 Cr2 C20 C19 29.67(14) . . . . ? C32 Cr2 C20 C19 -42.7(2) . . . . ? C23 Cr2 C20 C19 67.14(15) . . . . ? C30 Cr2 C20 C19 -177.24(15) . . . . ? C28 Cr2 C20 C19 -108.71(16) . . . . ? C21 Cr2 C20 C19 133.8(2) . . . . ? C31 Cr2 C20 C21 17.7(17) . . . . ? C22 Cr2 C20 C21 -29.39(14) . . . . ? C33 Cr2 C20 C21 154.09(15) . . . . ? C29 Cr2 C20 C21 79.37(16) . . . . ? C24 Cr2 C20 C21 -104.17(16) . . . . ? C32 Cr2 C20 C21 -176.54(18) . . . . ? C19 Cr2 C20 C21 -133.8(2) . . . . ? C23 Cr2 C20 C21 -66.70(15) . . . . ? C30 Cr2 C20 C21 48.9(2) . . . . ? C28 Cr2 C20 C21 117.45(15) . . . . ? C19 C20 C21 C22 -1.1(3) . . . . ? Cr2 C20 C21 C22 52.20(19) . . . . ? C19 C20 C21 C26 179.9(2) . . . . ? Cr2 C20 C21 C26 -126.7(2) . . . . ? C19 C20 C21 Cr2 -53.3(2) . . . . ? C31 Cr2 C21 C22 49.5(2) . . . . ? C33 Cr2 C21 C22 -177.39(15) . . . . ? C20 Cr2 C21 C22 -132.2(2) . . . . ? C29 Cr2 C21 C22 117.52(14) . . . . ? C24 Cr2 C21 C22 -66.02(14) . . . . ? C32 Cr2 C21 C22 17.7(14) . . . . ? C19 Cr2 C21 C22 -103.66(15) . . . . ? C23 Cr2 C21 C22 -28.45(13) . . . . ? C30 Cr2 C21 C22 79.53(15) . . . . ? C28 Cr2 C21 C22 154.60(14) . . . . ? C31 Cr2 C21 C20 -178.33(16) . . . . ? C22 Cr2 C21 C20 132.2(2) . . . . ? C33 Cr2 C21 C20 -45.2(2) . . . . ? C29 Cr2 C21 C20 -110.29(15) . . . . ? C24 Cr2 C21 C20 66.18(15) . . . . ? C32 Cr2 C21 C20 149.8(13) . . . . ? C19 Cr2 C21 C20 28.53(14) . . . . ? C23 Cr2 C21 C20 103.75(15) . . . . ? C30 Cr2 C21 C20 -148.27(15) . . . . ? C28 Cr2 C21 C20 -73.20(16) . . . . ? C31 Cr2 C21 C26 -64.2(3) . . . . ? C22 Cr2 C21 C26 -113.7(3) . . . . ? C33 Cr2 C21 C26 69.0(3) . . . . ? C20 Cr2 C21 C26 114.1(3) . . . . ? C29 Cr2 C21 C26 3.9(3) . . . . ? C24 Cr2 C21 C26 -179.7(3) . . . . ? C32 Cr2 C21 C26 -96.0(14) . . . . ? C19 Cr2 C21 C26 142.7(3) . . . . ? C23 Cr2 C21 C26 -142.1(3) . . . . ? C30 Cr2 C21 C26 -34.1(3) . . . . ? C28 Cr2 C21 C26 40.9(3) . . . . ? C20 C21 C22 C23 1.3(3) . . . . ? C26 C21 C22 C23 -179.7(2) . . . . ? Cr2 C21 C22 C23 53.6(2) . . . . ? C20 C21 C22 Cr2 -52.27(19) . . . . ? C26 C21 C22 Cr2 126.7(2) . . . . ? C31 Cr2 C22 C21 -147.68(14) . . . . ? C33 Cr2 C22 C21 159.1(12) . . . . ? C20 Cr2 C22 C21 29.49(13) . . . . ? C29 Cr2 C22 C21 -73.22(16) . . . . ? C24 Cr2 C22 C21 104.35(15) . . . . ? C32 Cr2 C22 C21 -178.21(14) . . . . ? C19 Cr2 C22 C21 66.84(14) . . . . ? C23 Cr2 C22 C21 134.0(2) . . . . ? C30 Cr2 C22 C21 -109.65(15) . . . . ? C28 Cr2 C22 C21 -44.3(2) . . . . ? C31 Cr2 C22 C23 78.33(15) . . . . ? C33 Cr2 C22 C23 25.2(13) . . . . ? C20 Cr2 C22 C23 -104.50(15) . . . . ? C29 Cr2 C22 C23 152.79(14) . . . . ? C24 Cr2 C22 C23 -29.64(13) . . . . ? C32 Cr2 C22 C23 47.80(19) . . . . ? C19 Cr2 C22 C23 -67.14(14) . . . . ? C30 Cr2 C22 C23 116.36(15) . . . . ? C28 Cr2 C22 C23 -178.24(15) . . . . ? C21 Cr2 C22 C23 -134.0(2) . . . . ? C21 C22 C23 C24 -1.0(3) . . . . ? Cr2 C22 C23 C24 52.75(19) . . . . ? C21 C22 C23 C27 179.8(2) . . . . ? Cr2 C22 C23 C27 -126.5(2) . . . . ? C21 C22 C23 Cr2 -53.7(2) . . . . ? C31 Cr2 C23 C22 -110.52(15) . . . . ? C33 Cr2 C23 C22 -177.37(14) . . . . ? C20 Cr2 C23 C22 65.81(14) . . . . ? C29 Cr2 C23 C22 -47.1(2) . . . . ? C24 Cr2 C23 C22 132.0(2) . . . . ? C32 Cr2 C23 C22 -148.66(14) . . . . ? C19 Cr2 C23 C22 103.36(15) . . . . ? C30 Cr2 C23 C22 -73.95(16) . . . . ? C28 Cr2 C23 C22 166.3(12) . . . . ? C21 Cr2 C23 C22 28.36(13) . . . . ? C31 Cr2 C23 C24 117.50(15) . . . . ? C22 Cr2 C23 C24 -132.0(2) . . . . ? C33 Cr2 C23 C24 50.6(2) . . . . ? C20 Cr2 C23 C24 -66.18(15) . . . . ? C29 Cr2 C23 C24 -179.08(16) . . . . ? C32 Cr2 C23 C24 79.35(16) . . . . ? C19 Cr2 C23 C24 -28.62(14) . . . . ? C30 Cr2 C23 C24 154.07(14) . . . . ? C28 Cr2 C23 C24 34.3(13) . . . . ? C21 Cr2 C23 C24 -103.63(15) . . . . ? C31 Cr2 C23 C27 3.4(2) . . . . ? C22 Cr2 C23 C27 113.9(3) . . . . ? C33 Cr2 C23 C27 -63.5(3) . . . . ? C20 Cr2 C23 C27 179.7(2) . . . . ? C29 Cr2 C23 C27 66.8(3) . . . . ? C24 Cr2 C23 C27 -114.1(3) . . . . ? C32 Cr2 C23 C27 -34.8(3) . . . . ? C19 Cr2 C23 C27 -142.7(3) . . . . ? C30 Cr2 C23 C27 40.0(3) . . . . ? C28 Cr2 C23 C27 -79.8(13) . . . . ? C21 Cr2 C23 C27 142.3(3) . . . . ? C22 C23 C24 C19 0.4(3) . . . . ? C27 C23 C24 C19 179.7(2) . . . . ? Cr2 C23 C24 C19 53.1(2) . . . . ? C22 C23 C24 Cr2 -52.64(19) . . . . ? C27 C23 C24 Cr2 126.6(2) . . . . ? C20 C19 C24 C23 -0.2(3) . . . . ? C25 C19 C24 C23 -178.5(2) . . . . ? Cr2 C19 C24 C23 -53.1(2) . . . . ? C20 C19 C24 Cr2 52.85(19) . . . . ? C25 C19 C24 Cr2 -125.4(2) . . . . ? C31 Cr2 C24 C23 -72.48(16) . . . . ? C22 Cr2 C24 C23 29.56(14) . . . . ? C33 Cr2 C24 C23 -146.86(15) . . . . ? C20 Cr2 C24 C23 104.15(16) . . . . ? C29 Cr2 C24 C23 171.6(15) . . . . ? C32 Cr2 C24 C23 -109.27(16) . . . . ? C19 Cr2 C24 C23 133.7(2) . . . . ? C30 Cr2 C24 C23 -44.5(2) . . . . ? C28 Cr2 C24 C23 -176.48(15) . . . . ? C21 Cr2 C24 C23 66.77(15) . . . . ? C31 Cr2 C24 C19 153.78(15) . . . . ? C22 Cr2 C24 C19 -104.18(16) . . . . ? C33 Cr2 C24 C19 79.39(16) . . . . ? C20 Cr2 C24 C19 -29.59(14) . . . . ? C29 Cr2 C24 C19 37.9(16) . . . . ? C32 Cr2 C24 C19 116.99(16) . . . . ? C23 Cr2 C24 C19 -133.7(2) . . . . ? C30 Cr2 C24 C19 -178.27(16) . . . . ? C28 Cr2 C24 C19 49.8(2) . . . . ? C21 Cr2 C24 C19 -66.97(15) . . . . ? C31 Cr2 C28 C33 -65.96(16) . . . . ? C22 Cr2 C28 C33 -177.33(15) . . . . ? C20 Cr2 C28 C33 117.68(15) . . . . ? C29 Cr2 C28 C33 -131.8(2) . . . . ? C24 Cr2 C28 C33 49.4(2) . . . . ? C32 Cr2 C28 C33 -28.29(14) . . . . ? C19 Cr2 C28 C33 79.43(16) . . . . ? C23 Cr2 C28 C33 17.8(13) . . . . ? C30 Cr2 C28 C33 -103.39(17) . . . . ? C21 Cr2 C28 C33 154.58(15) . . . . ? C31 Cr2 C28 C29 65.83(16) . . . . ? C22 Cr2 C28 C29 -45.5(2) . . . . ? C33 Cr2 C28 C29 131.8(2) . . . . ? C20 Cr2 C28 C29 -110.53(16) . . . . ? C24 Cr2 C28 C29 -178.80(15) . . . . ? C32 Cr2 C28 C29 103.50(17) . . . . ? C19 Cr2 C28 C29 -148.78(16) . . . . ? C23 Cr2 C28 C29 149.6(12) . . . . ? C30 Cr2 C28 C29 28.40(15) . . . . ? C21 Cr2 C28 C29 -73.63(17) . . . . ? C31 Cr2 C28 C34 179.7(3) . . . . ? C22 Cr2 C28 C34 68.3(4) . . . . ? C33 Cr2 C28 C34 -114.4(4) . . . . ? C20 Cr2 C28 C34 3.3(3) . . . . ? C29 Cr2 C28 C34 113.9(4) . . . . ? C24 Cr2 C28 C34 -64.9(4) . . . . ? C32 Cr2 C28 C34 -142.7(3) . . . . ? C19 Cr2 C28 C34 -34.9(3) . . . . ? C23 Cr2 C28 C34 -96.5(13) . . . . ? C30 Cr2 C28 C34 142.2(3) . . . . ? C21 Cr2 C28 C34 40.2(3) . . . . ? C33 C28 C29 C30 -0.6(4) . . . . ? C34 C28 C29 C30 179.9(2) . . . . ? Cr2 C28 C29 C30 -53.3(2) . . . . ? C33 C28 C29 Cr2 52.8(2) . . . . ? C34 C28 C29 Cr2 -126.8(2) . . . . ? C31 Cr2 C29 C30 29.42(15) . . . . ? C22 Cr2 C29 C30 -72.24(17) . . . . ? C33 Cr2 C29 C30 104.24(17) . . . . ? C20 Cr2 C29 C30 -147.12(15) . . . . ? C24 Cr2 C29 C30 146.7(15) . . . . ? C32 Cr2 C29 C30 67.03(16) . . . . ? C19 Cr2 C29 C30 -178.07(15) . . . . ? C23 Cr2 C29 C30 -42.5(2) . . . . ? C28 Cr2 C29 C30 133.8(2) . . . . ? C21 Cr2 C29 C30 -109.04(15) . . . . ? C31 Cr2 C29 C28 -104.39(18) . . . . ? C22 Cr2 C29 C28 153.95(16) . . . . ? C33 Cr2 C29 C28 -29.57(16) . . . . ? C20 Cr2 C29 C28 79.07(17) . . . . ? C24 Cr2 C29 C28 12.8(16) . . . . ? C32 Cr2 C29 C28 -66.78(17) . . . . ? C19 Cr2 C29 C28 48.1(2) . . . . ? C23 Cr2 C29 C28 -176.31(16) . . . . ? C30 Cr2 C29 C28 -133.8(2) . . . . ? C21 Cr2 C29 C28 117.15(16) . . . . ? C28 C29 C30 C31 0.9(4) . . . . ? Cr2 C29 C30 C31 -52.4(2) . . . . ? C28 C29 C30 C35 179.2(2) . . . . ? Cr2 C29 C30 C35 125.9(2) . . . . ? C28 C29 C30 Cr2 53.3(2) . . . . ? C31 Cr2 C30 C29 -132.3(2) . . . . ? C22 Cr2 C30 C29 118.23(15) . . . . ? C33 Cr2 C30 C29 -65.96(16) . . . . ? C20 Cr2 C30 C29 50.8(2) . . . . ? C24 Cr2 C30 C29 -176.55(16) . . . . ? C32 Cr2 C30 C29 -103.39(17) . . . . ? C19 Cr2 C30 C29 21.4(16) . . . . ? C23 Cr2 C30 C29 155.26(15) . . . . ? C28 Cr2 C30 C29 -28.61(15) . . . . ? C21 Cr2 C30 C29 80.32(16) . . . . ? C22 Cr2 C30 C31 -109.46(16) . . . . ? C33 Cr2 C30 C31 66.35(17) . . . . ? C20 Cr2 C30 C31 -176.93(16) . . . . ? C29 Cr2 C30 C31 132.3(2) . . . . ? C24 Cr2 C30 C31 -44.2(2) . . . . ? C32 Cr2 C30 C31 28.92(17) . . . . ? C19 Cr2 C30 C31 153.7(15) . . . . ? C23 Cr2 C30 C31 -72.43(17) . . . . ? C28 Cr2 C30 C31 103.70(18) . . . . ? C21 Cr2 C30 C31 -147.37(16) . . . . ? C31 Cr2 C30 C35 114.0(4) . . . . ? C22 Cr2 C30 C35 4.6(3) . . . . ? C33 Cr2 C30 C35 -179.6(3) . . . . ? C20 Cr2 C30 C35 -62.9(3) . . . . ? C29 Cr2 C30 C35 -113.6(3) . . . . ? C24 Cr2 C30 C35 69.8(3) . . . . ? C32 Cr2 C30 C35 143.0(3) . . . . ? C19 Cr2 C30 C35 -92.2(16) . . . . ? C23 Cr2 C30 C35 41.6(3) . . . . ? C28 Cr2 C30 C35 -142.3(3) . . . . ? C21 Cr2 C30 C35 -33.3(3) . . . . ? C29 C30 C31 C32 -1.1(4) . . . . ? C35 C30 C31 C32 -179.4(2) . . . . ? Cr2 C30 C31 C32 -53.7(2) . . . . ? C29 C30 C31 Cr2 52.6(2) . . . . ? C35 C30 C31 Cr2 -125.7(2) . . . . ? C22 Cr2 C31 C30 79.72(17) . . . . ? C33 Cr2 C31 C30 -103.83(18) . . . . ? C20 Cr2 C31 C30 33.6(17) . . . . ? C29 Cr2 C31 C30 -29.29(15) . . . . ? C24 Cr2 C31 C30 154.20(15) . . . . ? C32 Cr2 C31 C30 -133.3(2) . . . . ? C19 Cr2 C31 C30 -177.31(16) . . . . ? C23 Cr2 C31 C30 117.49(16) . . . . ? C28 Cr2 C31 C30 -66.69(17) . . . . ? C21 Cr2 C31 C30 50.0(2) . . . . ? C22 Cr2 C31 C32 -146.95(16) . . . . ? C33 Cr2 C31 C32 29.50(17) . . . . ? C20 Cr2 C31 C32 167.0(15) . . . . ? C29 Cr2 C31 C32 104.04(18) . . . . ? C24 Cr2 C31 C32 -72.48(18) . . . . ? C19 Cr2 C31 C32 -44.0(3) . . . . ? C23 Cr2 C31 C32 -109.18(17) . . . . ? C30 Cr2 C31 C32 133.3(2) . . . . ? C28 Cr2 C31 C32 66.63(18) . . . . ? C21 Cr2 C31 C32 -176.66(16) . . . . ? C30 C31 C32 C33 1.0(4) . . . . ? Cr2 C31 C32 C33 -52.9(2) . . . . ? C30 C31 C32 C36 179.9(2) . . . . ? Cr2 C31 C32 C36 126.1(3) . . . . ? C30 C31 C32 Cr2 53.8(2) . . . . ? C31 Cr2 C32 C33 131.9(2) . . . . ? C22 Cr2 C32 C33 -177.42(14) . . . . ? C20 Cr2 C32 C33 -46.6(2) . . . . ? C29 Cr2 C32 C33 65.86(16) . . . . ? C24 Cr2 C32 C33 -110.56(15) . . . . ? C19 Cr2 C32 C33 -73.72(17) . . . . ? C23 Cr2 C32 C33 -148.58(15) . . . . ? C30 Cr2 C32 C33 103.18(17) . . . . ? C28 Cr2 C32 C33 28.26(15) . . . . ? C21 Cr2 C32 C33 166.3(13) . . . . ? C22 Cr2 C32 C31 50.7(2) . . . . ? C33 Cr2 C32 C31 -131.9(2) . . . . ? C20 Cr2 C32 C31 -178.56(17) . . . . ? C29 Cr2 C32 C31 -66.07(17) . . . . ? C24 Cr2 C32 C31 117.51(17) . . . . ? C19 Cr2 C32 C31 154.35(16) . . . . ? C23 Cr2 C32 C31 79.49(17) . . . . ? C30 Cr2 C32 C31 -28.75(16) . . . . ? C28 Cr2 C32 C31 -103.67(18) . . . . ? C21 Cr2 C32 C31 34.4(14) . . . . ? C31 Cr2 C32 C36 -113.9(4) . . . . ? C22 Cr2 C32 C36 -63.2(4) . . . . ? C33 Cr2 C32 C36 114.2(4) . . . . ? C20 Cr2 C32 C36 67.6(4) . . . . ? C29 Cr2 C32 C36 -180.0(3) . . . . ? C24 Cr2 C32 C36 3.6(3) . . . . ? C19 Cr2 C32 C36 40.5(3) . . . . ? C23 Cr2 C32 C36 -34.4(3) . . . . ? C30 Cr2 C32 C36 -142.6(3) . . . . ? C28 Cr2 C32 C36 142.5(3) . . . . ? C21 Cr2 C32 C36 -79.5(14) . . . . ? C31 C32 C33 C28 -0.7(4) . . . . ? C36 C32 C33 C28 -179.6(3) . . . . ? Cr2 C32 C33 C28 -53.4(2) . . . . ? C31 C32 C33 Cr2 52.7(2) . . . . ? C36 C32 C33 Cr2 -126.2(3) . . . . ? C29 C28 C33 C32 0.5(4) . . . . ? C34 C28 C33 C32 -180.0(2) . . . . ? Cr2 C28 C33 C32 53.3(2) . . . . ? C29 C28 C33 Cr2 -52.8(2) . . . . ? C34 C28 C33 Cr2 126.7(2) . . . . ? C31 Cr2 C33 C32 -29.75(15) . . . . ? C22 Cr2 C33 C32 24.6(13) . . . . ? C20 Cr2 C33 C32 152.95(14) . . . . ? C29 Cr2 C33 C32 -104.36(16) . . . . ? C24 Cr2 C33 C32 78.21(16) . . . . ? C19 Cr2 C33 C32 116.34(15) . . . . ? C23 Cr2 C33 C32 47.8(2) . . . . ? C30 Cr2 C33 C32 -67.19(16) . . . . ? C28 Cr2 C33 C32 -134.1(2) . . . . ? C21 Cr2 C33 C32 -178.35(15) . . . . ? C31 Cr2 C33 C28 104.38(17) . . . . ? C22 Cr2 C33 C28 158.8(12) . . . . ? C20 Cr2 C33 C28 -72.92(17) . . . . ? C29 Cr2 C33 C28 29.78(15) . . . . ? C24 Cr2 C33 C28 -147.66(15) . . . . ? C32 Cr2 C33 C28 134.1(2) . . . . ? C19 Cr2 C33 C28 -109.52(16) . . . . ? C23 Cr2 C33 C28 -178.10(14) . . . . ? C30 Cr2 C33 C28 66.95(16) . . . . ? C21 Cr2 C33 C28 -44.2(2) . . . . ? C39 N3 C37 N1 -8.5(4) . . . . ? C39 N3 C37 C43 173.2(2) . . . . ? C38 N1 C37 N3 -10.8(4) . . . . ? C38 N1 C37 C43 167.5(2) . . . . ? C39 N2 C38 N1 7.6(4) . . . . ? C39 N2 C38 C44 -174.7(2) . . . . ? C37 N1 C38 N2 11.3(4) . . . . ? C37 N1 C38 C44 -166.3(2) . . . . ? C38 N2 C39 N3 -27.8(3) . . . . ? C38 N2 C39 C45 92.7(3) . . . . ? C38 N2 C39 C40 -150.8(2) . . . . ? C37 N3 C39 N2 28.3(3) . . . . ? C37 N3 C39 C45 -92.7(3) . . . . ? C37 N3 C39 C40 149.4(2) . . . . ? C42 N6 C40 N4 -6.1(3) . . . . ? C42 N6 C40 C46 -127.9(2) . . . . ? C42 N6 C40 C39 116.0(2) . . . . ? C41 N4 C40 N6 8.3(4) . . . . ? C41 N4 C40 C46 128.9(2) . . . . ? C41 N4 C40 C39 -114.4(3) . . . . ? N2 C39 C40 N6 -68.6(3) . . . . ? N3 C39 C40 N6 164.4(2) . . . . ? C45 C39 C40 N6 47.5(3) . . . . ? N2 C39 C40 N4 60.2(3) . . . . ? N3 C39 C40 N4 -66.7(3) . . . . ? C45 C39 C40 N4 176.37(19) . . . . ? N2 C39 C40 C46 176.8(2) . . . . ? N3 C39 C40 C46 49.9(3) . . . . ? C45 C39 C40 C46 -67.0(3) . . . . ? C40 N4 C41 N5 -5.4(5) . . . . ? C40 N4 C41 C47 173.7(3) . . . . ? C42 N5 C41 N4 -0.1(5) . . . . ? C42 N5 C41 C47 -179.1(3) . . . . ? C40 N6 C42 N5 0.2(4) . . . . ? C40 N6 C42 C48 -179.3(2) . . . . ? C41 N5 C42 N6 3.1(4) . . . . ? C41 N5 C42 C48 -177.4(2) . . . . ? N3 C37 C43 N7 -155(8) . . . . ? N1 C37 C43 N7 27(9) . . . . ? N2 C38 C44 N8 106(12) . . . . ? N1 C38 C44 N8 -76(12) . . . . ? N2 C39 C45 N9 -72(3) . . . . ? N3 C39 C45 N9 54(3) . . . . ? C40 C39 C45 N9 173(3) . . . . ? N6 C40 C46 N10 31(4) . . . . ? N4 C40 C46 N10 -97(4) . . . . ? C39 C40 C46 N10 147(3) . . . . ? N4 C41 C47 N11 -125(7) . . . . ? N5 C41 C47 N11 55(7) . . . . ? N6 C42 C48 N12 101(21) . . . . ? N5 C42 C48 N12 -79(21) . . . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 0.294 _refine_diff_density_min -0.334 _refine_diff_density_rms 0.053 data_jsm026 _database_code_CSD 163650 loop_ _publ_author_name ' Del Sesto,Rico E.' 'Atta M. Arif' 'Joel S. Miller' _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' _publ_section_title ; Formation of Different Framework Structured Dimeric Dianions formed from the Reduction of 2,4,6-Tricyano-1,3,5-triazine and 1,3,5-Tricyanobenzene ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H69 Co2 N7' _chemical_formula_weight 1006.08 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' 'Co' 'Co' 0.3494 0.9721 '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 12.4960(3) _cell_length_b 15.2636(4) _cell_length_c 16.2297(4) _cell_angle_alpha 76.7828(14) _cell_angle_beta 67.4061(12) _cell_angle_gamma 70.5232(12) _cell_volume 2676.40(12) _cell_formula_units_Z 2 _cell_measurement_temperature 200(1) _cell_measurement_reflns_used 28762 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 27.50 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.248 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1064 _exptl_absorpt_coefficient_mu 0.664 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8358 _exptl_absorpt_correction_T_max 0.9365 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling algorithm (Fox & Holmes, 1966) which effectively corrects for absorption effects. High redundancy data were used in the scaling program hence the 'multi-scan' code word was used. No transmission coefficients are available from the program (only scale factors for each frame). The scale factors in the experimental table are calculated from the 'size' command in the SHELXL-97 input file. ; _diffrn_ambient_temperature 200(1) _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 'Nonius KappaCCD Diffractometer' _diffrn_measurement_method 'Phi plus Omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% '<2.0' _diffrn_reflns_number 18947 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_sigmaI/netI 0.0786 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.46 _diffrn_reflns_theta_max 27.49 _reflns_number_total 12130 _reflns_number_gt 7865 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution SIR97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WinGX, Ortep3' _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^)+(0.0385P)^2^+1.2007P] 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 12130 _refine_ls_number_parameters 643 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0974 _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_ref 0.1179 _refine_ls_wR_factor_gt 0.1008 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 Co1 Co 0.37004(3) 0.31613(2) 0.00789(2) 0.02517(10) Uani 1 1 d . . . Co2 Co 0.67474(3) 0.17609(2) 0.45235(2) 0.02581(10) Uani 1 1 d . . . N1 N 0.2134(3) 0.6073(2) 0.28612(17) 0.0637(9) Uani 1 1 d . . . N2 N 0.2661(2) 0.48329(19) 0.70978(18) 0.0524(7) Uani 1 1 d . . . N3 N -0.2782(2) 0.6795(2) 0.63909(18) 0.0568(8) Uani 1 1 d . . . N4 N 0.0601(3) 0.72800(19) 0.0400(2) 0.0637(8) Uani 1 1 d . . . N5 N 0.1785(3) 0.9981(2) 0.26478(19) 0.0603(8) Uani 1 1 d . . . N6 N 0.2713(3) 1.0810(2) -0.1888(2) 0.0582(7) Uani 1 1 d . . . N7 N 0.0732(4) 0.2079(2) 0.6091(3) 0.1001(13) Uani 1 1 d . . . C1 C 0.4071(3) 0.1972(2) -0.0472(2) 0.0442(7) Uani 1 1 d . . . C2 C 0.2897(3) 0.2545(2) -0.0422(2) 0.0413(7) Uani 1 1 d . . . C3 C 0.2224(3) 0.2663(2) 0.0497(2) 0.0421(7) Uani 1 1 d . . . C4 C 0.2987(3) 0.2168(2) 0.10084(19) 0.0423(7) Uani 1 1 d . . . C5 C 0.4123(3) 0.1746(2) 0.0413(2) 0.0466(8) Uani 1 1 d . . . C6 C 0.5059(4) 0.1639(3) -0.1316(3) 0.0872(14) Uani 1 1 d . . . H6A H 0.5843 0.1534 -0.1253 0.131 Uiso 1 1 calc R . . H6B H 0.4983 0.2112 -0.1827 0.131 Uiso 1 1 calc R . . H6C H 0.4994 0.1052 -0.1417 0.131 Uiso 1 1 calc R . . C7 C 0.2429(4) 0.2923(3) -0.1195(3) 0.0757(12) Uani 1 1 d . . . H7A H 0.3093 0.3026 -0.1743 0.114 Uiso 1 1 calc R . . H7B H 0.1807 0.3517 -0.1068 0.114 Uiso 1 1 calc R . . H7C H 0.2083 0.2473 -0.1276 0.114 Uiso 1 1 calc R . . C8 C 0.0922(3) 0.3172(3) 0.0861(3) 0.0862(14) Uani 1 1 d . . . H8A H 0.0429 0.2758 0.0935 0.129 Uiso 1 1 calc R . . H8B H 0.0731 0.3725 0.0442 0.129 Uiso 1 1 calc R . . H8C H 0.0752 0.3366 0.1444 0.129 Uiso 1 1 calc R . . C9 C 0.2633(4) 0.2085(3) 0.2015(2) 0.0758(13) Uani 1 1 d . . . H9A H 0.1999 0.2645 0.2239 0.114 Uiso 1 1 calc R . . H9B H 0.3337 0.2023 0.2176 0.114 Uiso 1 1 calc R . . H9C H 0.2334 0.1532 0.2285 0.114 Uiso 1 1 calc R . . C10 C 0.5183(4) 0.1120(3) 0.0686(4) 0.0962(16) Uani 1 1 d . . . H10A H 0.5229 0.1367 0.1174 0.144 Uiso 1 1 calc R . . H10B H 0.5927 0.1098 0.0170 0.144 Uiso 1 1 calc R . . H10C H 0.5083 0.0487 0.0891 0.144 Uiso 1 1 calc R . . C11 C 0.4464(2) 0.41218(17) -0.08664(17) 0.0285(6) Uani 1 1 d . . . C12 C 0.3293(2) 0.45763(17) -0.03051(18) 0.0322(6) Uani 1 1 d . . . C13 C 0.3288(3) 0.43771(19) 0.06025(18) 0.0372(7) Uani 1 1 d . . . C14 C 0.4451(3) 0.3810(2) 0.05981(19) 0.0385(7) Uani 1 1 d . . . C15 C 0.5186(3) 0.3643(2) -0.03059(19) 0.0369(7) Uani 1 1 d . . . C16 C 0.4886(3) 0.4160(2) -0.18673(17) 0.0391(7) Uani 1 1 d . . . H16A H 0.4199 0.4256 -0.2061 0.059 Uiso 1 1 calc R . . H16B H 0.5482 0.3570 -0.2052 0.059 Uiso 1 1 calc R . . H16C H 0.5254 0.4678 -0.2144 0.059 Uiso 1 1 calc R . . C17 C 0.2273(3) 0.5178(2) -0.0618(2) 0.0506(8) Uani 1 1 d . . . H17A H 0.2258 0.5836 -0.0686 0.076 Uiso 1 1 calc R . . H17B H 0.1512 0.5084 -0.0175 0.076 Uiso 1 1 calc R . . H17C H 0.2380 0.5008 -0.1197 0.076 Uiso 1 1 calc R . . C18 C 0.2248(3) 0.4735(2) 0.1404(2) 0.0619(10) Uani 1 1 d . . . H18A H 0.2283 0.4281 0.1935 0.093 Uiso 1 1 calc R . . H18B H 0.1492 0.4824 0.1303 0.093 Uiso 1 1 calc R . . H18C H 0.2286 0.5333 0.1499 0.093 Uiso 1 1 calc R . . C19 C 0.4874(3) 0.3465(3) 0.1398(2) 0.0629(10) Uani 1 1 d . . . H19A H 0.5280 0.3893 0.1441 0.094 Uiso 1 1 calc R . . H19B H 0.5436 0.2839 0.1328 0.094 Uiso 1 1 calc R . . H19C H 0.4179 0.3437 0.1946 0.094 Uiso 1 1 calc R . . C20 C 0.6479(3) 0.3102(3) -0.0610(2) 0.0624(10) Uani 1 1 d . . . H20A H 0.6979 0.3487 -0.0627 0.094 Uiso 1 1 calc R . . H20B H 0.6703 0.2930 -0.1211 0.094 Uiso 1 1 calc R . . H20C H 0.6606 0.2535 -0.0191 0.094 Uiso 1 1 calc R . . C21 C 0.7316(2) 0.05738(17) 0.39123(18) 0.0326(6) Uani 1 1 d . . . C22 C 0.6107(2) 0.10670(18) 0.39543(19) 0.0338(6) Uani 1 1 d . . . C23 C 0.5385(2) 0.11366(18) 0.4878(2) 0.0362(7) Uani 1 1 d . . . C24 C 0.6154(2) 0.06934(18) 0.54034(19) 0.0342(6) Uani 1 1 d . . . C25 C 0.7342(2) 0.03413(17) 0.48126(18) 0.0316(6) Uani 1 1 d . . . C26 C 0.8357(3) 0.0308(2) 0.3076(2) 0.0490(8) Uani 1 1 d . . . H26A H 0.9111 0.0235 0.3172 0.073 Uiso 1 1 calc R . . H26B H 0.8274 0.0799 0.2578 0.073 Uiso 1 1 calc R . . H26C H 0.8368 -0.0284 0.2929 0.073 Uiso 1 1 calc R . . C27 C 0.5688(3) 0.1412(2) 0.3157(2) 0.0522(9) Uani 1 1 d . . . H27A H 0.6232 0.1751 0.2692 0.078 Uiso 1 1 calc R . . H27B H 0.4870 0.1832 0.3340 0.078 Uiso 1 1 calc R . . H27C H 0.5688 0.0878 0.2917 0.078 Uiso 1 1 calc R . . C28 C 0.4053(3) 0.1565(2) 0.5238(2) 0.0556(9) Uani 1 1 d . . . H28A H 0.3632 0.1096 0.5319 0.083 Uiso 1 1 calc R . . H28B H 0.3813 0.2094 0.4814 0.083 Uiso 1 1 calc R . . H28C H 0.3842 0.1783 0.5818 0.083 Uiso 1 1 calc R . . C29 C 0.5783(3) 0.0571(2) 0.6413(2) 0.0545(9) Uani 1 1 d . . . H29A H 0.5651 -0.0050 0.6648 0.082 Uiso 1 1 calc R . . H29B H 0.5037 0.1052 0.6659 0.082 Uiso 1 1 calc R . . H29C H 0.6421 0.0630 0.6590 0.082 Uiso 1 1 calc R . . C30 C 0.8415(3) -0.02149(19) 0.5088(2) 0.0439(7) Uani 1 1 d . . . H30A H 0.8352 -0.0005 0.5636 0.066 Uiso 1 1 calc R . . H30B H 0.9152 -0.0124 0.4606 0.066 Uiso 1 1 calc R . . H30C H 0.8444 -0.0880 0.5201 0.066 Uiso 1 1 calc R . . C31 C 0.6245(3) 0.31682(18) 0.4161(2) 0.0426(7) Uani 1 1 d . . . C32 C 0.6159(3) 0.2982(2) 0.5074(2) 0.0549(9) Uani 1 1 d . . . C33 C 0.7303(4) 0.2484(2) 0.5117(3) 0.0640(11) Uani 1 1 d . . . C34 C 0.8099(3) 0.2366(2) 0.4246(3) 0.0560(10) Uani 1 1 d . . . C35 C 0.7448(3) 0.27832(19) 0.3650(2) 0.0426(7) Uani 1 1 d . . . C36 C 0.5249(4) 0.3720(3) 0.3799(4) 0.113(2) Uani 1 1 d . . . H36A H 0.5189 0.4388 0.3729 0.169 Uiso 1 1 calc R . . H36B H 0.4487 0.3605 0.4218 0.169 Uiso 1 1 calc R . . H36C H 0.5420 0.3530 0.3215 0.169 Uiso 1 1 calc R . . C37 C 0.5033(6) 0.3302(3) 0.5850(4) 0.157(3) Uani 1 1 d . . . H37A H 0.5058 0.2855 0.6387 0.236 Uiso 1 1 calc R . . H37B H 0.4327 0.3337 0.5704 0.236 Uiso 1 1 calc R . . H37C H 0.4982 0.3920 0.5963 0.236 Uiso 1 1 calc R . . C38 C 0.7634(8) 0.2161(4) 0.5965(4) 0.177(4) Uani 1 1 d . . . H38A H 0.8180 0.1527 0.5933 0.266 Uiso 1 1 calc R . . H38B H 0.6902 0.2161 0.6488 0.266 Uiso 1 1 calc R . . H38C H 0.8033 0.2587 0.6022 0.266 Uiso 1 1 calc R . . C39 C 0.9436(4) 0.1908(3) 0.3984(5) 0.162(3) Uani 1 1 d . . . H39A H 0.9857 0.2374 0.3911 0.242 Uiso 1 1 calc R . . H39B H 0.9717 0.1645 0.3416 0.242 Uiso 1 1 calc R . . H39C H 0.9603 0.1407 0.4454 0.242 Uiso 1 1 calc R . . C40 C 0.7947(5) 0.2850(3) 0.2642(3) 0.117(2) Uani 1 1 d . . . H40A H 0.7317 0.2879 0.2411 0.175 Uiso 1 1 calc R . . H40B H 0.8625 0.2299 0.2457 0.175 Uiso 1 1 calc R . . H40C H 0.8225 0.3416 0.2402 0.175 Uiso 1 1 calc R . . C41 C 0.0008(2) 0.55180(17) 0.49526(16) 0.0251(5) Uani 1 1 d . . . H41 H -0.0456 0.5914 0.4552 0.030 Uiso 1 1 calc R . . C42 C 0.1291(2) 0.55963(18) 0.45551(16) 0.0287(6) Uani 1 1 d . . . C43 C 0.1966(2) 0.53990(17) 0.51040(17) 0.0301(6) Uani 1 1 d . . . H43 H 0.2812 0.5311 0.4848 0.036 Uiso 1 1 calc R . . C44 C 0.1413(2) 0.53254(18) 0.60448(17) 0.0288(6) Uani 1 1 d . . . C45 C 0.0145(2) 0.56763(17) 0.63920(17) 0.0293(6) Uani 1 1 d . . . H45 H -0.0232 0.5771 0.7008 0.035 Uiso 1 1 calc R . . C46 C -0.0548(2) 0.58811(17) 0.58611(16) 0.0266(5) Uani 1 1 d . . . C47 C 0.1778(3) 0.5851(2) 0.3616(2) 0.0411(7) Uani 1 1 d . . . C48 C 0.2107(2) 0.50608(19) 0.66222(19) 0.0353(6) Uani 1 1 d . . . C49 C -0.1781(3) 0.6385(2) 0.61555(18) 0.0372(7) Uani 1 1 d . . . C50 C 0.0652(2) 0.96665(17) -0.01488(17) 0.0302(6) Uani 1 1 d . . . H50 H 0.0812 0.9428 -0.0722 0.036 Uiso 1 1 calc R . . C51 C 0.0808(2) 0.88499(18) 0.05628(18) 0.0321(6) Uani 1 1 d . . . C52 C 0.1041(2) 0.89579(19) 0.12818(19) 0.0345(6) Uani 1 1 d . . . H52 H 0.0957 0.8502 0.1793 0.041 Uiso 1 1 calc R . . C53 C 0.1410(2) 0.97489(19) 0.12728(18) 0.0345(6) Uani 1 1 d . . . C54 C 0.1792(2) 1.02813(18) 0.04408(19) 0.0333(6) Uani 1 1 d . . . H54 H 0.2208 1.0722 0.0386 0.040 Uiso 1 1 calc R . . C55 C 0.1577(2) 1.01790(18) -0.02905(18) 0.0310(6) Uani 1 1 d . . . C56 C 0.0682(3) 0.7979(2) 0.0484(2) 0.0419(7) Uani 1 1 d . . . C57 C 0.1617(3) 0.9871(2) 0.2037(2) 0.0411(7) Uani 1 1 d . . . C58 C 0.2200(3) 1.0540(2) -0.1170(2) 0.0393(7) Uani 1 1 d . . . C59 C 0.0842(3) 0.2433(2) 0.6571(3) 0.0593(9) Uani 1 1 d . . . C60 C 0.0970(4) 0.2900(3) 0.7189(3) 0.0830(13) Uani 1 1 d . . . H60A H 0.1505 0.3302 0.6855 0.125 Uiso 1 1 calc R . . H60B H 0.1315 0.2434 0.7611 0.125 Uiso 1 1 calc R . . H60C H 0.0178 0.3282 0.7522 0.125 Uiso 1 1 calc R . . 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 Co1 0.02563(19) 0.0290(2) 0.02248(19) -0.00242(14) -0.00779(15) -0.01012(15) Co2 0.0263(2) 0.02456(19) 0.0277(2) -0.00299(14) -0.01070(16) -0.00647(14) N1 0.0620(19) 0.113(3) 0.0266(15) -0.0054(15) -0.0018(13) -0.0542(19) N2 0.0527(17) 0.0614(18) 0.0539(17) -0.0013(14) -0.0334(15) -0.0145(14) N3 0.0368(16) 0.079(2) 0.0460(16) -0.0232(15) -0.0155(13) 0.0074(14) N4 0.0587(19) 0.0424(16) 0.107(3) -0.0190(16) -0.0439(18) -0.0091(14) N5 0.084(2) 0.0672(19) 0.0509(17) -0.0065(15) -0.0389(17) -0.0275(16) N6 0.0588(19) 0.069(2) 0.0472(18) -0.0047(15) -0.0111(15) -0.0274(16) N7 0.139(4) 0.059(2) 0.118(3) -0.026(2) -0.068(3) -0.006(2) C1 0.055(2) 0.0353(16) 0.0390(17) -0.0134(14) -0.0009(15) -0.0193(15) C2 0.056(2) 0.0427(17) 0.0416(17) -0.0017(14) -0.0248(16) -0.0258(15) C3 0.0344(17) 0.0536(19) 0.0442(18) -0.0126(15) -0.0040(14) -0.0256(14) C4 0.062(2) 0.0463(18) 0.0315(16) 0.0035(13) -0.0143(15) -0.0373(16) C5 0.052(2) 0.0303(16) 0.061(2) 0.0036(15) -0.0249(18) -0.0151(14) C6 0.097(3) 0.064(3) 0.073(3) -0.040(2) 0.019(2) -0.023(2) C7 0.124(4) 0.082(3) 0.067(3) 0.010(2) -0.065(3) -0.059(3) C8 0.033(2) 0.122(4) 0.104(3) -0.039(3) -0.001(2) -0.031(2) C9 0.125(4) 0.092(3) 0.0332(19) 0.0103(18) -0.019(2) -0.079(3) C10 0.088(3) 0.043(2) 0.157(5) 0.019(3) -0.073(3) 0.000(2) C11 0.0307(14) 0.0312(14) 0.0242(13) 0.0035(11) -0.0097(12) -0.0133(12) C12 0.0392(16) 0.0270(14) 0.0293(14) -0.0044(11) -0.0102(13) -0.0083(12) C13 0.0548(19) 0.0335(15) 0.0279(15) -0.0060(12) -0.0101(14) -0.0207(14) C14 0.0541(19) 0.0445(17) 0.0327(16) 0.0065(13) -0.0213(14) -0.0324(15) C15 0.0369(16) 0.0464(17) 0.0340(16) 0.0090(13) -0.0159(13) -0.0241(14) C16 0.0421(17) 0.0486(18) 0.0214(14) 0.0035(12) -0.0073(13) -0.0148(14) C17 0.0467(19) 0.0413(18) 0.0479(19) -0.0056(15) -0.0158(16) 0.0083(14) C18 0.091(3) 0.051(2) 0.0322(17) -0.0188(15) 0.0027(18) -0.0229(19) C19 0.093(3) 0.083(3) 0.046(2) 0.0169(18) -0.044(2) -0.056(2) C20 0.0335(18) 0.081(3) 0.069(2) 0.023(2) -0.0236(17) -0.0236(17) C21 0.0392(16) 0.0254(14) 0.0369(16) -0.0065(12) -0.0181(13) -0.0052(12) C22 0.0398(16) 0.0283(14) 0.0424(17) -0.0032(12) -0.0239(14) -0.0092(12) C23 0.0331(15) 0.0314(15) 0.0495(18) 0.0008(13) -0.0175(14) -0.0149(12) C24 0.0384(16) 0.0293(14) 0.0384(16) 0.0027(12) -0.0146(14) -0.0157(12) C25 0.0382(16) 0.0214(13) 0.0389(16) -0.0018(11) -0.0206(13) -0.0050(11) C26 0.054(2) 0.0466(18) 0.0427(18) -0.0205(15) -0.0164(16) 0.0016(15) C27 0.067(2) 0.0492(19) 0.060(2) -0.0057(16) -0.0460(19) -0.0112(16) C28 0.0314(17) 0.060(2) 0.077(2) -0.0066(18) -0.0165(17) -0.0164(15) C29 0.062(2) 0.061(2) 0.0397(19) 0.0103(16) -0.0130(17) -0.0306(18) C30 0.0518(19) 0.0314(15) 0.056(2) -0.0023(14) -0.0359(17) -0.0018(13) C31 0.0413(18) 0.0235(14) 0.071(2) 0.0019(14) -0.0311(17) -0.0096(13) C32 0.071(2) 0.0362(18) 0.0443(19) -0.0172(15) 0.0089(18) -0.0238(17) C33 0.124(4) 0.0369(19) 0.070(3) 0.0159(17) -0.067(3) -0.045(2) C34 0.0365(18) 0.0260(16) 0.113(3) 0.0042(18) -0.038(2) -0.0111(13) C35 0.053(2) 0.0292(15) 0.0372(16) -0.0043(13) -0.0003(15) -0.0180(14) C36 0.102(4) 0.037(2) 0.236(7) 0.024(3) -0.126(4) -0.012(2) C37 0.186(6) 0.083(4) 0.122(4) -0.070(3) 0.094(4) -0.068(4) C38 0.415(11) 0.105(4) 0.166(5) 0.074(4) -0.239(7) -0.156(6) C39 0.040(2) 0.053(3) 0.379(10) 0.007(4) -0.072(4) -0.016(2) C40 0.205(6) 0.079(3) 0.043(2) -0.002(2) 0.013(3) -0.079(4) C41 0.0229(13) 0.0304(14) 0.0231(12) -0.0043(11) -0.0077(11) -0.0081(11) C42 0.0288(14) 0.0368(15) 0.0225(13) -0.0054(11) -0.0047(11) -0.0147(12) C43 0.0250(14) 0.0346(15) 0.0340(15) -0.0080(12) -0.0086(12) -0.0113(11) C44 0.0289(14) 0.0326(14) 0.0304(14) -0.0053(11) -0.0145(12) -0.0088(11) C45 0.0304(14) 0.0326(14) 0.0262(14) -0.0080(11) -0.0080(12) -0.0090(11) C46 0.0231(13) 0.0308(14) 0.0236(13) -0.0071(11) -0.0056(11) -0.0043(11) C47 0.0341(16) 0.065(2) 0.0335(17) -0.0115(15) -0.0063(13) -0.0270(15) C48 0.0341(15) 0.0385(16) 0.0384(16) -0.0053(13) -0.0175(13) -0.0095(12) C49 0.0325(16) 0.0486(17) 0.0305(15) -0.0138(13) -0.0120(13) -0.0033(13) C50 0.0245(14) 0.0351(15) 0.0335(15) -0.0115(12) -0.0112(12) -0.0045(11) C51 0.0262(14) 0.0316(14) 0.0414(16) -0.0077(12) -0.0151(13) -0.0050(11) C52 0.0274(14) 0.0369(15) 0.0384(16) -0.0040(13) -0.0137(13) -0.0048(12) C53 0.0350(16) 0.0387(16) 0.0345(15) -0.0094(13) -0.0169(13) -0.0065(12) C54 0.0279(14) 0.0317(15) 0.0444(17) -0.0109(13) -0.0153(13) -0.0049(11) C55 0.0242(14) 0.0318(14) 0.0367(15) -0.0084(12) -0.0109(12) -0.0035(11) C56 0.0332(16) 0.0393(17) 0.058(2) -0.0099(15) -0.0245(15) -0.0026(13) C57 0.0427(18) 0.0422(17) 0.0439(18) -0.0068(14) -0.0204(15) -0.0105(14) C58 0.0348(17) 0.0422(17) 0.0427(18) -0.0069(14) -0.0149(15) -0.0094(14) C59 0.071(3) 0.0402(19) 0.066(2) 0.0071(17) -0.031(2) -0.0136(17) C60 0.123(4) 0.070(3) 0.080(3) 0.011(2) -0.065(3) -0.033(3) _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 Co1 C2 2.040(2) . ? Co1 C5 2.041(3) . ? Co1 C1 2.043(3) . ? Co1 C13 2.044(3) . ? Co1 C14 2.044(2) . ? Co1 C3 2.045(3) . ? Co1 C15 2.046(3) . ? Co1 C4 2.048(3) . ? Co1 C11 2.048(2) . ? Co1 C12 2.051(3) . ? Co2 C33 2.034(3) . ? Co2 C35 2.039(3) . ? Co2 C32 2.039(3) . ? Co2 C31 2.040(3) . ? Co2 C24 2.042(3) . ? Co2 C34 2.044(3) . ? Co2 C21 2.048(2) . ? Co2 C22 2.048(2) . ? Co2 C25 2.049(2) . ? Co2 C23 2.053(2) . ? N1 C47 1.143(4) . ? N2 C48 1.150(3) . ? N3 C49 1.151(3) . ? N4 C56 1.147(3) . ? N5 C57 1.146(3) . ? N6 C58 1.150(4) . ? N7 C59 1.116(4) . ? C1 C2 1.418(4) . ? C1 C5 1.419(4) . ? C1 C6 1.503(4) . ? C2 C3 1.422(4) . ? C2 C7 1.501(4) . ? C3 C4 1.417(4) . ? C3 C8 1.492(4) . ? C4 C5 1.409(4) . ? C4 C9 1.506(4) . ? C5 C10 1.510(5) . ? C11 C12 1.428(4) . ? C11 C15 1.436(3) . ? C11 C16 1.496(3) . ? C12 C13 1.432(4) . ? C12 C17 1.493(4) . ? C13 C14 1.420(4) . ? C13 C18 1.494(4) . ? C14 C15 1.428(4) . ? C14 C19 1.507(4) . ? C15 C20 1.489(4) . ? C21 C22 1.428(4) . ? C21 C25 1.433(4) . ? C21 C26 1.498(4) . ? C22 C23 1.429(4) . ? C22 C27 1.501(4) . ? C23 C24 1.429(4) . ? C23 C28 1.497(4) . ? C24 C25 1.422(4) . ? C24 C29 1.507(4) . ? C25 C30 1.498(3) . ? C31 C35 1.403(4) . ? C31 C32 1.412(5) . ? C31 C36 1.496(4) . ? C32 C33 1.399(5) . ? C32 C37 1.505(5) . ? C33 C34 1.392(5) . ? C33 C38 1.516(5) . ? C34 C35 1.407(4) . ? C34 C39 1.507(5) . ? C35 C40 1.503(5) . ? C41 C46 1.515(3) . ? C41 C42 1.516(3) . ? C41 C41 1.560(5) 2_566 ? C42 C43 1.371(3) . ? C42 C47 1.420(4) . ? C43 C44 1.409(4) . ? C44 C45 1.415(3) . ? C44 C48 1.418(3) . ? C45 C46 1.363(3) . ? C46 C49 1.416(4) . ? C50 C51 1.509(4) . ? C50 C55 1.523(3) . ? C50 C50 1.561(5) 2_575 ? C51 C52 1.362(4) . ? C51 C56 1.429(4) . ? C52 C53 1.424(4) . ? C53 C54 1.405(4) . ? C53 C57 1.424(4) . ? C54 C55 1.364(3) . ? C55 C58 1.421(4) . ? C59 C60 1.437(5) . ? 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 C2 Co1 C5 68.39(12) . . ? C2 Co1 C1 40.64(12) . . ? C5 Co1 C1 40.67(12) . . ? C2 Co1 C13 137.50(12) . . ? C5 Co1 C13 141.15(12) . . ? C1 Co1 C13 177.87(13) . . ? C2 Co1 C14 178.09(13) . . ? C5 Co1 C14 112.82(12) . . ? C1 Co1 C14 141.22(13) . . ? C13 Co1 C14 40.65(12) . . ? C2 Co1 C3 40.76(11) . . ? C5 Co1 C3 68.09(13) . . ? C1 Co1 C3 68.27(12) . . ? C13 Co1 C3 110.91(12) . . ? C14 Co1 C3 137.97(12) . . ? C2 Co1 C15 140.44(12) . . ? C5 Co1 C15 110.99(12) . . ? C1 Co1 C15 112.00(12) . . ? C13 Co1 C15 68.88(12) . . ? C14 Co1 C15 40.88(11) . . ? C3 Co1 C15 178.37(12) . . ? C2 Co1 C4 68.39(11) . . ? C5 Co1 C4 40.31(12) . . ? C1 Co1 C4 68.16(12) . . ? C13 Co1 C4 112.61(11) . . ? C14 Co1 C4 111.47(11) . . ? C3 Co1 C4 40.53(12) . . ? C15 Co1 C4 137.92(12) . . ? C2 Co1 C11 111.48(11) . . ? C5 Co1 C11 137.85(12) . . ? C1 Co1 C11 110.47(11) . . ? C13 Co1 C11 68.81(10) . . ? C14 Co1 C11 68.72(10) . . ? C3 Co1 C11 140.49(11) . . ? C15 Co1 C11 41.08(10) . . ? C4 Co1 C11 178.15(12) . . ? C2 Co1 C12 110.23(11) . . ? C5 Co1 C12 177.88(12) . . ? C1 Co1 C12 137.26(12) . . ? C13 Co1 C12 40.94(10) . . ? C14 Co1 C12 68.60(11) . . ? C3 Co1 C12 112.04(12) . . ? C15 Co1 C12 68.93(11) . . ? C4 Co1 C12 141.07(12) . . ? C11 Co1 C12 40.78(10) . . ? C33 Co2 C35 67.62(13) . . ? C33 Co2 C32 40.17(15) . . ? C35 Co2 C32 67.72(12) . . ? C33 Co2 C31 67.80(12) . . ? C35 Co2 C31 40.23(12) . . ? C32 Co2 C31 40.51(13) . . ? C33 Co2 C24 110.84(12) . . ? C35 Co2 C24 176.28(12) . . ? C32 Co2 C24 113.49(12) . . ? C31 Co2 C24 142.87(12) . . ? C33 Co2 C34 39.93(15) . . ? C35 Co2 C34 40.31(13) . . ? C32 Co2 C34 67.35(14) . . ? C31 Co2 C34 67.62(11) . . ? C24 Co2 C34 136.40(13) . . ? C33 Co2 C21 141.73(15) . . ? C35 Co2 C21 110.27(11) . . ? C32 Co2 C21 176.96(13) . . ? C31 Co2 C21 136.50(12) . . ? C24 Co2 C21 68.67(11) . . ? C34 Co2 C21 112.75(13) . . ? C33 Co2 C22 177.35(16) . . ? C35 Co2 C22 112.99(12) . . ? C32 Co2 C22 137.37(14) . . ? C31 Co2 C22 110.86(11) . . ? C24 Co2 C22 68.72(11) . . ? C34 Co2 C22 142.11(15) . . ? C21 Co2 C22 40.79(10) . . ? C33 Co2 C25 112.71(12) . . ? C35 Co2 C25 136.27(12) . . ? C32 Co2 C25 142.06(13) . . ? C31 Co2 C25 176.35(13) . . ? C24 Co2 C25 40.68(11) . . ? C34 Co2 C25 110.27(11) . . ? C21 Co2 C25 40.96(10) . . ? C22 Co2 C25 68.79(10) . . ? C33 Co2 C23 137.26(16) . . ? C35 Co2 C23 142.52(12) . . ? C32 Co2 C23 111.46(13) . . ? C31 Co2 C23 113.65(11) . . ? C24 Co2 C23 40.84(10) . . ? C34 Co2 C23 176.73(15) . . ? C21 Co2 C23 68.61(11) . . ? C22 Co2 C23 40.77(11) . . ? C25 Co2 C23 68.63(11) . . ? C2 C1 C5 107.9(3) . . ? C2 C1 C6 125.3(3) . . ? C5 C1 C6 126.8(3) . . ? C2 C1 Co1 69.59(15) . . ? C5 C1 Co1 69.60(16) . . ? C6 C1 Co1 128.2(2) . . ? C1 C2 C3 107.7(3) . . ? C1 C2 C7 126.2(3) . . ? C3 C2 C7 126.1(3) . . ? C1 C2 Co1 69.78(15) . . ? C3 C2 Co1 69.79(15) . . ? C7 C2 Co1 127.9(2) . . ? C4 C3 C2 108.0(3) . . ? C4 C3 C8 126.2(3) . . ? C2 C3 C8 125.7(3) . . ? C4 C3 Co1 69.85(15) . . ? C2 C3 Co1 69.45(15) . . ? C8 C3 Co1 129.0(2) . . ? C5 C4 C3 108.1(3) . . ? C5 C4 C9 126.0(3) . . ? C3 C4 C9 125.9(3) . . ? C5 C4 Co1 69.59(16) . . ? C3 C4 Co1 69.62(16) . . ? C9 C4 Co1 127.7(2) . . ? C4 C5 C1 108.3(3) . . ? C4 C5 C10 125.2(3) . . ? C1 C5 C10 126.4(3) . . ? C4 C5 Co1 70.10(17) . . ? C1 C5 Co1 69.73(16) . . ? C10 C5 Co1 128.3(2) . . ? C12 C11 C15 108.1(2) . . ? C12 C11 C16 126.3(2) . . ? C15 C11 C16 125.6(2) . . ? C12 C11 Co1 69.74(14) . . ? C15 C11 Co1 69.39(14) . . ? C16 C11 Co1 127.97(18) . . ? C11 C12 C13 107.9(2) . . ? C11 C12 C17 125.8(2) . . ? C13 C12 C17 126.3(3) . . ? C11 C12 Co1 69.48(14) . . ? C13 C12 Co1 69.26(15) . . ? C17 C12 Co1 128.3(2) . . ? C14 C13 C12 108.0(2) . . ? C14 C13 C18 126.4(3) . . ? C12 C13 C18 125.5(3) . . ? C14 C13 Co1 69.69(15) . . ? C12 C13 Co1 69.80(14) . . ? C18 C13 Co1 127.7(2) . . ? C13 C14 C15 108.6(2) . . ? C13 C14 C19 126.5(3) . . ? C15 C14 C19 124.9(3) . . ? C13 C14 Co1 69.66(14) . . ? C15 C14 Co1 69.61(14) . . ? C19 C14 Co1 128.3(2) . . ? C14 C15 C11 107.5(2) . . ? C14 C15 C20 125.9(3) . . ? C11 C15 C20 126.6(3) . . ? C14 C15 Co1 69.51(14) . . ? C11 C15 Co1 69.53(14) . . ? C20 C15 Co1 128.1(2) . . ? C22 C21 C25 108.0(2) . . ? C22 C21 C26 125.8(2) . . ? C25 C21 C26 126.2(2) . . ? C22 C21 Co2 69.61(14) . . ? C25 C21 Co2 69.55(14) . . ? C26 C21 Co2 128.6(2) . . ? C21 C22 C23 108.0(2) . . ? C21 C22 C27 124.9(3) . . ? C23 C22 C27 127.1(3) . . ? C21 C22 Co2 69.59(14) . . ? C23 C22 Co2 69.79(14) . . ? C27 C22 Co2 127.89(19) . . ? C22 C23 C24 107.8(2) . . ? C22 C23 C28 126.4(3) . . ? C24 C23 C28 125.7(3) . . ? C22 C23 Co2 69.44(14) . . ? C24 C23 Co2 69.19(14) . . ? C28 C23 Co2 128.5(2) . . ? C25 C24 C23 108.4(2) . . ? C25 C24 C29 124.8(3) . . ? C23 C24 C29 126.7(3) . . ? C25 C24 Co2 69.89(15) . . ? C23 C24 Co2 69.97(15) . . ? C29 C24 Co2 128.00(19) . . ? C24 C25 C21 107.8(2) . . ? C24 C25 C30 125.9(3) . . ? C21 C25 C30 126.2(3) . . ? C24 C25 Co2 69.43(14) . . ? C21 C25 Co2 69.49(14) . . ? C30 C25 Co2 128.81(18) . . ? C35 C31 C32 107.6(3) . . ? C35 C31 C36 126.1(4) . . ? C32 C31 C36 126.2(4) . . ? C35 C31 Co2 69.84(16) . . ? C32 C31 Co2 69.70(17) . . ? C36 C31 Co2 128.3(2) . . ? C33 C32 C31 107.9(3) . . ? C33 C32 C37 126.8(5) . . ? C31 C32 C37 125.2(4) . . ? C33 C32 Co2 69.75(18) . . ? C31 C32 Co2 69.78(16) . . ? C37 C32 Co2 127.6(2) . . ? C34 C33 C32 108.4(3) . . ? C34 C33 C38 125.7(5) . . ? C32 C33 C38 125.9(5) . . ? C34 C33 Co2 70.39(17) . . ? C32 C33 Co2 70.09(17) . . ? C38 C33 Co2 127.3(2) . . ? C33 C34 C35 108.1(3) . . ? C33 C34 C39 125.9(4) . . ? C35 C34 C39 125.9(5) . . ? C33 C34 Co2 69.68(18) . . ? C35 C34 Co2 69.66(16) . . ? C39 C34 Co2 128.2(2) . . ? C31 C35 C34 107.9(3) . . ? C31 C35 C40 125.3(4) . . ? C34 C35 C40 126.7(4) . . ? C31 C35 Co2 69.93(16) . . ? C34 C35 Co2 70.02(17) . . ? C40 C35 Co2 127.6(2) . . ? C46 C41 C42 107.50(19) . . ? C46 C41 C41 110.8(2) . 2_566 ? C42 C41 C41 110.5(2) . 2_566 ? C43 C42 C47 121.4(2) . . ? C43 C42 C41 119.4(2) . . ? C47 C42 C41 119.1(2) . . ? C42 C43 C44 120.5(2) . . ? C43 C44 C45 117.6(2) . . ? C43 C44 C48 121.1(2) . . ? C45 C44 C48 120.4(2) . . ? C46 C45 C44 121.4(2) . . ? C45 C46 C49 121.7(2) . . ? C45 C46 C41 118.7(2) . . ? C49 C46 C41 119.5(2) . . ? N1 C47 C42 177.9(4) . . ? N2 C48 C44 178.8(3) . . ? N3 C49 C46 179.7(3) . . ? C51 C50 C55 107.1(2) . . ? C51 C50 C50 110.9(3) . 2_575 ? C55 C50 C50 110.7(2) . 2_575 ? C52 C51 C56 120.8(3) . . ? C52 C51 C50 119.6(2) . . ? C56 C51 C50 119.5(2) . . ? C51 C52 C53 120.5(3) . . ? C54 C53 C57 121.1(2) . . ? C54 C53 C52 117.4(2) . . ? C57 C53 C52 120.2(3) . . ? C55 C54 C53 121.4(2) . . ? C54 C55 C58 121.2(2) . . ? C54 C55 C50 118.7(2) . . ? C58 C55 C50 120.2(2) . . ? N4 C56 C51 178.4(4) . . ? N5 C57 C53 179.2(3) . . ? N6 C58 C55 178.3(3) . . ? N7 C59 C60 179.2(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 Co1 C1 C2 119.3(3) . . . . ? C13 Co1 C1 C2 -30(3) . . . . ? C14 Co1 C1 C2 179.34(18) . . . . ? C3 Co1 C1 C2 38.03(17) . . . . ? C15 Co1 C1 C2 -143.71(17) . . . . ? C4 Co1 C1 C2 81.83(19) . . . . ? C11 Co1 C1 C2 -99.51(18) . . . . ? C12 Co1 C1 C2 -61.4(2) . . . . ? C2 Co1 C1 C5 -119.3(3) . . . . ? C13 Co1 C1 C5 -149(3) . . . . ? C14 Co1 C1 C5 60.1(3) . . . . ? C3 Co1 C1 C5 -81.2(2) . . . . ? C15 Co1 C1 C5 97.04(19) . . . . ? C4 Co1 C1 C5 -37.43(18) . . . . ? C11 Co1 C1 C5 141.24(17) . . . . ? C12 Co1 C1 C5 179.34(18) . . . . ? C2 Co1 C1 C6 119.4(4) . . . . ? C5 Co1 C1 C6 -121.3(4) . . . . ? C13 Co1 C1 C6 90(3) . . . . ? C14 Co1 C1 C6 -61.2(4) . . . . ? C3 Co1 C1 C6 157.5(4) . . . . ? C15 Co1 C1 C6 -24.3(4) . . . . ? C4 Co1 C1 C6 -158.7(4) . . . . ? C11 Co1 C1 C6 19.9(4) . . . . ? C12 Co1 C1 C6 58.0(4) . . . . ? C5 C1 C2 C3 -0.5(3) . . . . ? C6 C1 C2 C3 177.2(3) . . . . ? Co1 C1 C2 C3 -59.72(18) . . . . ? C5 C1 C2 C7 -178.0(3) . . . . ? C6 C1 C2 C7 -0.3(5) . . . . ? Co1 C1 C2 C7 122.8(3) . . . . ? C5 C1 C2 Co1 59.25(19) . . . . ? C6 C1 C2 Co1 -123.0(3) . . . . ? C5 Co1 C2 C1 -37.70(18) . . . . ? C13 Co1 C2 C1 178.43(18) . . . . ? C14 Co1 C2 C1 -167(3) . . . . ? C3 Co1 C2 C1 -118.8(3) . . . . ? C15 Co1 C2 C1 59.5(3) . . . . ? C4 Co1 C2 C1 -81.21(19) . . . . ? C11 Co1 C2 C1 96.81(18) . . . . ? C12 Co1 C2 C1 140.57(17) . . . . ? C5 Co1 C2 C3 81.1(2) . . . . ? C1 Co1 C2 C3 118.8(3) . . . . ? C13 Co1 C2 C3 -62.8(2) . . . . ? C14 Co1 C2 C3 -49(4) . . . . ? C15 Co1 C2 C3 178.28(19) . . . . ? C4 Co1 C2 C3 37.56(19) . . . . ? C11 Co1 C2 C3 -144.42(18) . . . . ? C12 Co1 C2 C3 -100.66(19) . . . . ? C5 Co1 C2 C7 -158.4(4) . . . . ? C1 Co1 C2 C7 -120.7(4) . . . . ? C13 Co1 C2 C7 57.7(4) . . . . ? C14 Co1 C2 C7 72(4) . . . . ? C3 Co1 C2 C7 120.5(4) . . . . ? C15 Co1 C2 C7 -61.2(4) . . . . ? C4 Co1 C2 C7 158.1(4) . . . . ? C11 Co1 C2 C7 -23.9(4) . . . . ? C12 Co1 C2 C7 19.9(4) . . . . ? C1 C2 C3 C4 0.3(3) . . . . ? C7 C2 C3 C4 177.8(3) . . . . ? Co1 C2 C3 C4 -59.42(18) . . . . ? C1 C2 C3 C8 -176.3(3) . . . . ? C7 C2 C3 C8 1.2(5) . . . . ? Co1 C2 C3 C8 124.0(3) . . . . ? C1 C2 C3 Co1 59.71(19) . . . . ? C7 C2 C3 Co1 -122.8(3) . . . . ? C2 Co1 C3 C4 119.3(3) . . . . ? C5 Co1 C3 C4 37.40(17) . . . . ? C1 Co1 C3 C4 81.37(19) . . . . ? C13 Co1 C3 C4 -100.75(19) . . . . ? C14 Co1 C3 C4 -62.9(2) . . . . ? C15 Co1 C3 C4 -19(4) . . . . ? C11 Co1 C3 C4 177.59(17) . . . . ? C12 Co1 C3 C4 -144.88(17) . . . . ? C5 Co1 C3 C2 -81.88(19) . . . . ? C1 Co1 C3 C2 -37.92(18) . . . . ? C13 Co1 C3 C2 139.97(18) . . . . ? C14 Co1 C3 C2 177.86(18) . . . . ? C15 Co1 C3 C2 -138(4) . . . . ? C4 Co1 C3 C2 -119.3(3) . . . . ? C11 Co1 C3 C2 58.3(2) . . . . ? C12 Co1 C3 C2 95.84(19) . . . . ? C2 Co1 C3 C8 -119.9(4) . . . . ? C5 Co1 C3 C8 158.2(4) . . . . ? C1 Co1 C3 C8 -157.9(4) . . . . ? C13 Co1 C3 C8 20.0(4) . . . . ? C14 Co1 C3 C8 57.9(4) . . . . ? C15 Co1 C3 C8 102(4) . . . . ? C4 Co1 C3 C8 120.8(4) . . . . ? C11 Co1 C3 C8 -61.6(4) . . . . ? C12 Co1 C3 C8 -24.1(4) . . . . ? C2 C3 C4 C5 0.0(3) . . . . ? C8 C3 C4 C5 176.6(3) . . . . ? Co1 C3 C4 C5 -59.17(19) . . . . ? C2 C3 C4 C9 -178.4(3) . . . . ? C8 C3 C4 C9 -1.8(5) . . . . ? Co1 C3 C4 C9 122.4(3) . . . . ? C2 C3 C4 Co1 59.18(18) . . . . ? C8 C3 C4 Co1 -124.2(3) . . . . ? C2 Co1 C4 C5 81.65(19) . . . . ? C1 Co1 C4 C5 37.75(17) . . . . ? C13 Co1 C4 C5 -144.40(18) . . . . ? C14 Co1 C4 C5 -100.40(19) . . . . ? C3 Co1 C4 C5 119.4(2) . . . . ? C15 Co1 C4 C5 -61.4(2) . . . . ? C11 Co1 C4 C5 -5(3) . . . . ? C12 Co1 C4 C5 177.47(17) . . . . ? C2 Co1 C4 C3 -37.77(17) . . . . ? C5 Co1 C4 C3 -119.4(2) . . . . ? C1 Co1 C4 C3 -81.66(19) . . . . ? C13 Co1 C4 C3 96.19(18) . . . . ? C14 Co1 C4 C3 140.19(17) . . . . ? C15 Co1 C4 C3 179.23(17) . . . . ? C11 Co1 C4 C3 -124(3) . . . . ? C12 Co1 C4 C3 58.1(2) . . . . ? C2 Co1 C4 C9 -158.0(4) . . . . ? C5 Co1 C4 C9 120.3(4) . . . . ? C1 Co1 C4 C9 158.1(4) . . . . ? C13 Co1 C4 C9 -24.1(4) . . . . ? C14 Co1 C4 C9 19.9(4) . . . . ? C3 Co1 C4 C9 -120.3(4) . . . . ? C15 Co1 C4 C9 59.0(4) . . . . ? C11 Co1 C4 C9 116(3) . . . . ? C12 Co1 C4 C9 -62.2(4) . . . . ? C3 C4 C5 C1 -0.3(3) . . . . ? C9 C4 C5 C1 178.1(3) . . . . ? Co1 C4 C5 C1 -59.49(19) . . . . ? C3 C4 C5 C10 -177.4(3) . . . . ? C9 C4 C5 C10 1.0(5) . . . . ? Co1 C4 C5 C10 123.4(3) . . . . ? C3 C4 C5 Co1 59.20(19) . . . . ? C9 C4 C5 Co1 -122.4(3) . . . . ? C2 C1 C5 C4 0.5(3) . . . . ? C6 C1 C5 C4 -177.2(3) . . . . ? Co1 C1 C5 C4 59.72(19) . . . . ? C2 C1 C5 C10 177.5(3) . . . . ? C6 C1 C5 C10 -0.2(5) . . . . ? Co1 C1 C5 C10 -123.2(3) . . . . ? C2 C1 C5 Co1 -59.25(19) . . . . ? C6 C1 C5 Co1 123.1(3) . . . . ? C2 Co1 C5 C4 -81.64(18) . . . . ? C1 Co1 C5 C4 -119.3(2) . . . . ? C13 Co1 C5 C4 58.9(3) . . . . ? C14 Co1 C5 C4 96.77(18) . . . . ? C3 Co1 C5 C4 -37.60(16) . . . . ? C15 Co1 C5 C4 140.95(16) . . . . ? C11 Co1 C5 C4 179.77(15) . . . . ? C12 Co1 C5 C4 -132(3) . . . . ? C2 Co1 C5 C1 37.67(18) . . . . ? C13 Co1 C5 C1 178.25(19) . . . . ? C14 Co1 C5 C1 -143.92(18) . . . . ? C3 Co1 C5 C1 81.71(19) . . . . ? C15 Co1 C5 C1 -99.74(19) . . . . ? C4 Co1 C5 C1 119.3(2) . . . . ? C11 Co1 C5 C1 -60.9(2) . . . . ? C12 Co1 C5 C1 -12(3) . . . . ? C2 Co1 C5 C10 158.7(4) . . . . ? C1 Co1 C5 C10 121.0(4) . . . . ? C13 Co1 C5 C10 -60.8(4) . . . . ? C14 Co1 C5 C10 -22.9(4) . . . . ? C3 Co1 C5 C10 -157.3(4) . . . . ? C15 Co1 C5 C10 21.2(4) . . . . ? C4 Co1 C5 C10 -119.7(4) . . . . ? C11 Co1 C5 C10 60.1(4) . . . . ? C12 Co1 C5 C10 109(3) . . . . ? C2 Co1 C11 C12 96.47(17) . . . . ? C5 Co1 C11 C12 177.56(17) . . . . ? C1 Co1 C11 C12 140.12(16) . . . . ? C13 Co1 C11 C12 -37.73(15) . . . . ? C14 Co1 C11 C12 -81.49(16) . . . . ? C3 Co1 C11 C12 59.8(2) . . . . ? C15 Co1 C11 C12 -119.5(2) . . . . ? C4 Co1 C11 C12 -178(100) . . . . ? C2 Co1 C11 C15 -144.04(17) . . . . ? C5 Co1 C11 C15 -62.9(2) . . . . ? C1 Co1 C11 C15 -100.39(18) . . . . ? C13 Co1 C11 C15 81.76(17) . . . . ? C14 Co1 C11 C15 38.00(17) . . . . ? C3 Co1 C11 C15 179.31(18) . . . . ? C4 Co1 C11 C15 -58(3) . . . . ? C12 Co1 C11 C15 119.5(2) . . . . ? C2 Co1 C11 C16 -24.4(3) . . . . ? C5 Co1 C11 C16 56.7(3) . . . . ? C1 Co1 C11 C16 19.3(3) . . . . ? C13 Co1 C11 C16 -158.6(3) . . . . ? C14 Co1 C11 C16 157.7(3) . . . . ? C3 Co1 C11 C16 -61.0(3) . . . . ? C15 Co1 C11 C16 119.7(3) . . . . ? C4 Co1 C11 C16 61(3) . . . . ? C12 Co1 C11 C16 -120.8(3) . . . . ? C15 C11 C12 C13 -0.2(3) . . . . ? C16 C11 C12 C13 -178.3(2) . . . . ? Co1 C11 C12 C13 58.82(17) . . . . ? C15 C11 C12 C17 178.0(3) . . . . ? C16 C11 C12 C17 -0.2(4) . . . . ? Co1 C11 C12 C17 -123.0(3) . . . . ? C15 C11 C12 Co1 -58.98(17) . . . . ? C16 C11 C12 Co1 122.9(3) . . . . ? C2 Co1 C12 C11 -99.80(16) . . . . ? C5 Co1 C12 C11 -51(3) . . . . ? C1 Co1 C12 C11 -62.3(2) . . . . ? C13 Co1 C12 C11 119.5(2) . . . . ? C14 Co1 C12 C11 81.81(16) . . . . ? C3 Co1 C12 C11 -143.60(15) . . . . ? C15 Co1 C12 C11 37.80(14) . . . . ? C4 Co1 C12 C11 179.89(16) . . . . ? C2 Co1 C12 C13 140.74(17) . . . . ? C5 Co1 C12 C13 -170(3) . . . . ? C1 Co1 C12 C13 178.29(18) . . . . ? C14 Co1 C12 C13 -37.65(16) . . . . ? C3 Co1 C12 C13 96.94(18) . . . . ? C15 Co1 C12 C13 -81.65(17) . . . . ? C4 Co1 C12 C13 60.4(2) . . . . ? C11 Co1 C12 C13 -119.5(2) . . . . ? C2 Co1 C12 C17 20.2(3) . . . . ? C5 Co1 C12 C17 69(3) . . . . ? C1 Co1 C12 C17 57.7(3) . . . . ? C13 Co1 C12 C17 -120.6(3) . . . . ? C14 Co1 C12 C17 -158.2(3) . . . . ? C3 Co1 C12 C17 -23.6(3) . . . . ? C15 Co1 C12 C17 157.8(3) . . . . ? C4 Co1 C12 C17 -60.1(3) . . . . ? C11 Co1 C12 C17 120.0(3) . . . . ? C11 C12 C13 C14 0.5(3) . . . . ? C17 C12 C13 C14 -177.7(3) . . . . ? Co1 C12 C13 C14 59.42(18) . . . . ? C11 C12 C13 C18 178.6(3) . . . . ? C17 C12 C13 C18 0.4(4) . . . . ? Co1 C12 C13 C18 -122.5(3) . . . . ? C11 C12 C13 Co1 -58.95(17) . . . . ? C17 C12 C13 Co1 122.9(3) . . . . ? C2 Co1 C13 C14 179.29(17) . . . . ? C5 Co1 C13 C14 60.2(3) . . . . ? C1 Co1 C13 C14 -152(3) . . . . ? C3 Co1 C13 C14 140.86(17) . . . . ? C15 Co1 C13 C14 -37.41(16) . . . . ? C4 Co1 C13 C14 97.10(18) . . . . ? C11 Co1 C13 C14 -81.61(17) . . . . ? C12 Co1 C13 C14 -119.2(2) . . . . ? C2 Co1 C13 C12 -61.5(2) . . . . ? C5 Co1 C13 C12 179.41(19) . . . . ? C1 Co1 C13 C12 -33(3) . . . . ? C14 Co1 C13 C12 119.2(2) . . . . ? C3 Co1 C13 C12 -99.94(18) . . . . ? C15 Co1 C13 C12 81.79(17) . . . . ? C4 Co1 C13 C12 -143.70(17) . . . . ? C11 Co1 C13 C12 37.59(15) . . . . ? C2 Co1 C13 C18 58.4(3) . . . . ? C5 Co1 C13 C18 -60.7(4) . . . . ? C1 Co1 C13 C18 87(3) . . . . ? C14 Co1 C13 C18 -120.9(4) . . . . ? C3 Co1 C13 C18 19.9(3) . . . . ? C15 Co1 C13 C18 -158.3(3) . . . . ? C4 Co1 C13 C18 -23.8(3) . . . . ? C11 Co1 C13 C18 157.5(3) . . . . ? C12 Co1 C13 C18 119.9(4) . . . . ? C12 C13 C14 C15 -0.6(3) . . . . ? C18 C13 C14 C15 -178.7(3) . . . . ? Co1 C13 C14 C15 58.90(18) . . . . ? C12 C13 C14 C19 177.3(2) . . . . ? C18 C13 C14 C19 -0.7(4) . . . . ? Co1 C13 C14 C19 -123.2(3) . . . . ? C12 C13 C14 Co1 -59.49(17) . . . . ? C18 C13 C14 Co1 122.4(3) . . . . ? C2 Co1 C14 C13 -15(4) . . . . ? C5 Co1 C14 C13 -143.80(17) . . . . ? C1 Co1 C14 C13 178.41(18) . . . . ? C3 Co1 C14 C13 -61.7(2) . . . . ? C15 Co1 C14 C13 120.0(2) . . . . ? C4 Co1 C14 C13 -100.14(18) . . . . ? C11 Co1 C14 C13 81.83(17) . . . . ? C12 Co1 C14 C13 37.90(16) . . . . ? C2 Co1 C14 C15 -135(3) . . . . ? C5 Co1 C14 C15 96.19(19) . . . . ? C1 Co1 C14 C15 58.4(2) . . . . ? C13 Co1 C14 C15 -120.0(2) . . . . ? C3 Co1 C14 C15 178.26(18) . . . . ? C4 Co1 C14 C15 139.84(17) . . . . ? C11 Co1 C14 C15 -38.18(16) . . . . ? C12 Co1 C14 C15 -82.11(17) . . . . ? C2 Co1 C14 C19 106(3) . . . . ? C5 Co1 C14 C19 -22.7(3) . . . . ? C1 Co1 C14 C19 -60.5(4) . . . . ? C13 Co1 C14 C19 121.1(4) . . . . ? C3 Co1 C14 C19 59.3(4) . . . . ? C15 Co1 C14 C19 -118.9(4) . . . . ? C4 Co1 C14 C19 20.9(3) . . . . ? C11 Co1 C14 C19 -157.1(3) . . . . ? C12 Co1 C14 C19 159.0(3) . . . . ? C13 C14 C15 C11 0.5(3) . . . . ? C19 C14 C15 C11 -177.5(2) . . . . ? Co1 C14 C15 C11 59.41(17) . . . . ? C13 C14 C15 C20 178.1(3) . . . . ? C19 C14 C15 C20 0.2(4) . . . . ? Co1 C14 C15 C20 -122.9(3) . . . . ? C13 C14 C15 Co1 -58.93(18) . . . . ? C19 C14 C15 Co1 123.1(3) . . . . ? C12 C11 C15 C14 -0.2(3) . . . . ? C16 C11 C15 C14 178.0(2) . . . . ? Co1 C11 C15 C14 -59.40(17) . . . . ? C12 C11 C15 C20 -177.8(3) . . . . ? C16 C11 C15 C20 0.3(4) . . . . ? Co1 C11 C15 C20 123.0(3) . . . . ? C12 C11 C15 Co1 59.21(17) . . . . ? C16 C11 C15 Co1 -122.6(2) . . . . ? C2 Co1 C15 C14 177.87(19) . . . . ? C5 Co1 C15 C14 -101.03(19) . . . . ? C1 Co1 C15 C14 -144.88(18) . . . . ? C13 Co1 C15 C14 37.21(17) . . . . ? C3 Co1 C15 C14 -46(4) . . . . ? C4 Co1 C15 C14 -63.6(2) . . . . ? C11 Co1 C15 C14 118.8(2) . . . . ? C12 Co1 C15 C14 81.24(17) . . . . ? C2 Co1 C15 C11 59.1(2) . . . . ? C5 Co1 C15 C11 140.19(17) . . . . ? C1 Co1 C15 C11 96.35(18) . . . . ? C13 Co1 C15 C11 -81.56(17) . . . . ? C14 Co1 C15 C11 -118.8(2) . . . . ? C3 Co1 C15 C11 -164(4) . . . . ? C4 Co1 C15 C11 177.65(17) . . . . ? C12 Co1 C15 C11 -37.54(15) . . . . ? C2 Co1 C15 C20 -61.9(3) . . . . ? C5 Co1 C15 C20 19.2(3) . . . . ? C1 Co1 C15 C20 -24.7(3) . . . . ? C13 Co1 C15 C20 157.4(3) . . . . ? C14 Co1 C15 C20 120.2(3) . . . . ? C3 Co1 C15 C20 75(4) . . . . ? C4 Co1 C15 C20 56.6(3) . . . . ? C11 Co1 C15 C20 -121.0(3) . . . . ? C12 Co1 C15 C20 -158.6(3) . . . . ? C33 Co2 C21 C22 178.7(2) . . . . ? C35 Co2 C21 C22 -102.09(18) . . . . ? C32 Co2 C21 C22 -54(2) . . . . ? C31 Co2 C21 C22 -64.6(2) . . . . ? C24 Co2 C21 C22 81.73(17) . . . . ? C34 Co2 C21 C22 -145.49(18) . . . . ? C25 Co2 C21 C22 119.3(2) . . . . ? C23 Co2 C21 C22 37.73(16) . . . . ? C33 Co2 C21 C25 59.4(3) . . . . ? C35 Co2 C21 C25 138.57(17) . . . . ? C32 Co2 C21 C25 -174(2) . . . . ? C31 Co2 C21 C25 176.08(16) . . . . ? C24 Co2 C21 C25 -37.62(15) . . . . ? C34 Co2 C21 C25 95.17(19) . . . . ? C22 Co2 C21 C25 -119.3(2) . . . . ? C23 Co2 C21 C25 -81.62(17) . . . . ? C33 Co2 C21 C26 -61.2(3) . . . . ? C35 Co2 C21 C26 18.0(3) . . . . ? C32 Co2 C21 C26 66(2) . . . . ? C31 Co2 C21 C26 55.5(3) . . . . ? C24 Co2 C21 C26 -158.2(3) . . . . ? C34 Co2 C21 C26 -25.4(3) . . . . ? C22 Co2 C21 C26 120.1(3) . . . . ? C25 Co2 C21 C26 -120.6(3) . . . . ? C23 Co2 C21 C26 157.8(3) . . . . ? C25 C21 C22 C23 -0.3(3) . . . . ? C26 C21 C22 C23 177.1(2) . . . . ? Co2 C21 C22 C23 -59.43(17) . . . . ? C25 C21 C22 C27 -178.2(2) . . . . ? C26 C21 C22 C27 -0.9(4) . . . . ? Co2 C21 C22 C27 122.6(3) . . . . ? C25 C21 C22 Co2 59.17(17) . . . . ? C26 C21 C22 Co2 -123.5(3) . . . . ? C33 Co2 C22 C21 -162(3) . . . . ? C35 Co2 C22 C21 94.84(18) . . . . ? C32 Co2 C22 C21 176.36(18) . . . . ? C31 Co2 C22 C21 138.30(17) . . . . ? C24 Co2 C22 C21 -81.60(17) . . . . ? C34 Co2 C22 C21 58.3(2) . . . . ? C25 Co2 C22 C21 -37.80(16) . . . . ? C23 Co2 C22 C21 -119.3(2) . . . . ? C33 Co2 C22 C23 -43(3) . . . . ? C35 Co2 C22 C23 -145.90(16) . . . . ? C32 Co2 C22 C23 -64.4(2) . . . . ? C31 Co2 C22 C23 -102.44(18) . . . . ? C24 Co2 C22 C23 37.66(16) . . . . ? C34 Co2 C22 C23 177.57(18) . . . . ? C21 Co2 C22 C23 119.3(2) . . . . ? C25 Co2 C22 C23 81.46(17) . . . . ? C33 Co2 C22 C27 79(3) . . . . ? C35 Co2 C22 C27 -24.1(3) . . . . ? C32 Co2 C22 C27 57.4(3) . . . . ? C31 Co2 C22 C27 19.4(3) . . . . ? C24 Co2 C22 C27 159.5(3) . . . . ? C34 Co2 C22 C27 -60.6(3) . . . . ? C21 Co2 C22 C27 -118.9(3) . . . . ? C25 Co2 C22 C27 -156.7(3) . . . . ? C23 Co2 C22 C27 121.8(3) . . . . ? C21 C22 C23 C24 0.6(3) . . . . ? C27 C22 C23 C24 178.4(2) . . . . ? Co2 C22 C23 C24 -58.74(17) . . . . ? C21 C22 C23 C28 -177.4(3) . . . . ? C27 C22 C23 C28 0.5(4) . . . . ? Co2 C22 C23 C28 123.3(3) . . . . ? C21 C22 C23 Co2 59.30(17) . . . . ? C27 C22 C23 Co2 -122.8(3) . . . . ? C33 Co2 C23 C22 177.32(19) . . . . ? C35 Co2 C23 C22 58.0(2) . . . . ? C32 Co2 C23 C22 138.99(18) . . . . ? C31 Co2 C23 C22 95.02(18) . . . . ? C24 Co2 C23 C22 -119.5(2) . . . . ? C34 Co2 C23 C22 -153(2) . . . . ? C21 Co2 C23 C22 -37.75(15) . . . . ? C25 Co2 C23 C22 -81.89(16) . . . . ? C33 Co2 C23 C24 -63.2(2) . . . . ? C35 Co2 C23 C24 177.48(18) . . . . ? C32 Co2 C23 C24 -101.55(19) . . . . ? C31 Co2 C23 C24 -145.52(17) . . . . ? C34 Co2 C23 C24 -33(2) . . . . ? C21 Co2 C23 C24 81.72(17) . . . . ? C22 Co2 C23 C24 119.5(2) . . . . ? C25 Co2 C23 C24 37.57(16) . . . . ? C33 Co2 C23 C28 56.5(4) . . . . ? C35 Co2 C23 C28 -62.8(4) . . . . ? C32 Co2 C23 C28 18.2(3) . . . . ? C31 Co2 C23 C28 -25.8(3) . . . . ? C24 Co2 C23 C28 119.8(3) . . . . ? C34 Co2 C23 C28 86(2) . . . . ? C21 Co2 C23 C28 -158.5(3) . . . . ? C22 Co2 C23 C28 -120.8(3) . . . . ? C25 Co2 C23 C28 157.3(3) . . . . ? C22 C23 C24 C25 -0.7(3) . . . . ? C28 C23 C24 C25 177.3(2) . . . . ? Co2 C23 C24 C25 -59.55(17) . . . . ? C22 C23 C24 C29 -178.0(3) . . . . ? C28 C23 C24 C29 -0.1(4) . . . . ? Co2 C23 C24 C29 123.1(3) . . . . ? C22 C23 C24 Co2 58.89(17) . . . . ? C28 C23 C24 Co2 -123.2(3) . . . . ? C33 Co2 C24 C25 -101.0(2) . . . . ? C35 Co2 C24 C25 -36.2(17) . . . . ? C32 Co2 C24 C25 -144.44(18) . . . . ? C31 Co2 C24 C25 178.62(17) . . . . ? C34 Co2 C24 C25 -63.2(2) . . . . ? C21 Co2 C24 C25 37.87(14) . . . . ? C22 Co2 C24 C25 81.80(16) . . . . ? C23 Co2 C24 C25 119.4(2) . . . . ? C33 Co2 C24 C23 139.6(2) . . . . ? C35 Co2 C24 C23 -155.6(16) . . . . ? C32 Co2 C24 C23 96.2(2) . . . . ? C31 Co2 C24 C23 59.2(2) . . . . ? C34 Co2 C24 C23 177.4(2) . . . . ? C21 Co2 C24 C23 -81.54(17) . . . . ? C22 Co2 C24 C23 -37.60(16) . . . . ? C25 Co2 C24 C23 -119.4(2) . . . . ? C33 Co2 C24 C29 18.1(3) . . . . ? C35 Co2 C24 C29 82.8(17) . . . . ? C32 Co2 C24 C29 -25.4(3) . . . . ? C31 Co2 C24 C29 -62.3(3) . . . . ? C34 Co2 C24 C29 55.9(4) . . . . ? C21 Co2 C24 C29 156.9(3) . . . . ? C22 Co2 C24 C29 -159.1(3) . . . . ? C25 Co2 C24 C29 119.0(3) . . . . ? C23 Co2 C24 C29 -121.5(3) . . . . ? C23 C24 C25 C21 0.5(3) . . . . ? C29 C24 C25 C21 177.9(2) . . . . ? Co2 C24 C25 C21 -59.10(17) . . . . ? C23 C24 C25 C30 -176.7(2) . . . . ? C29 C24 C25 C30 0.7(4) . . . . ? Co2 C24 C25 C30 123.7(3) . . . . ? C23 C24 C25 Co2 59.60(17) . . . . ? C29 C24 C25 Co2 -123.0(3) . . . . ? C22 C21 C25 C24 -0.2(3) . . . . ? C26 C21 C25 C24 -177.5(2) . . . . ? Co2 C21 C25 C24 59.06(17) . . . . ? C22 C21 C25 C30 177.0(2) . . . . ? C26 C21 C25 C30 -0.3(4) . . . . ? Co2 C21 C25 C30 -123.7(3) . . . . ? C22 C21 C25 Co2 -59.21(17) . . . . ? C26 C21 C25 Co2 123.5(3) . . . . ? C33 Co2 C25 C24 96.0(2) . . . . ? C35 Co2 C25 C24 176.82(17) . . . . ? C32 Co2 C25 C24 60.2(3) . . . . ? C31 Co2 C25 C24 -166.8(16) . . . . ? C34 Co2 C25 C24 138.99(18) . . . . ? C21 Co2 C25 C24 -119.3(2) . . . . ? C22 Co2 C25 C24 -81.62(16) . . . . ? C23 Co2 C25 C24 -37.71(15) . . . . ? C33 Co2 C25 C21 -144.7(2) . . . . ? C35 Co2 C25 C21 -63.9(2) . . . . ? C32 Co2 C25 C21 179.4(2) . . . . ? C31 Co2 C25 C21 -47.6(17) . . . . ? C24 Co2 C25 C21 119.3(2) . . . . ? C34 Co2 C25 C21 -101.7(2) . . . . ? C22 Co2 C25 C21 37.66(15) . . . . ? C23 Co2 C25 C21 81.56(17) . . . . ? C33 Co2 C25 C30 -24.1(3) . . . . ? C35 Co2 C25 C30 56.7(3) . . . . ? C32 Co2 C25 C30 -60.0(4) . . . . ? C31 Co2 C25 C30 73.0(17) . . . . ? C24 Co2 C25 C30 -120.2(3) . . . . ? C34 Co2 C25 C30 18.8(3) . . . . ? C21 Co2 C25 C30 120.6(3) . . . . ? C22 Co2 C25 C30 158.2(3) . . . . ? C23 Co2 C25 C30 -157.9(3) . . . . ? C33 Co2 C31 C35 81.1(2) . . . . ? C32 Co2 C31 C35 118.7(3) . . . . ? C24 Co2 C31 C35 176.71(18) . . . . ? C34 Co2 C31 C35 37.81(19) . . . . ? C21 Co2 C31 C35 -62.2(2) . . . . ? C22 Co2 C31 C35 -101.34(18) . . . . ? C25 Co2 C31 C35 -17.5(17) . . . . ? C23 Co2 C31 C35 -145.46(18) . . . . ? C33 Co2 C31 C32 -37.5(2) . . . . ? C35 Co2 C31 C32 -118.7(3) . . . . ? C24 Co2 C31 C32 58.1(3) . . . . ? C34 Co2 C31 C32 -80.8(2) . . . . ? C21 Co2 C31 C32 179.16(19) . . . . ? C22 Co2 C31 C32 140.0(2) . . . . ? C25 Co2 C31 C32 -136.2(16) . . . . ? C23 Co2 C31 C32 95.9(2) . . . . ? C33 Co2 C31 C36 -158.2(5) . . . . ? C35 Co2 C31 C36 120.7(5) . . . . ? C32 Co2 C31 C36 -120.6(5) . . . . ? C24 Co2 C31 C36 -62.6(5) . . . . ? C34 Co2 C31 C36 158.5(4) . . . . ? C21 Co2 C31 C36 58.5(5) . . . . ? C22 Co2 C31 C36 19.4(4) . . . . ? C25 Co2 C31 C36 103.2(16) . . . . ? C23 Co2 C31 C36 -24.8(4) . . . . ? C35 C31 C32 C33 -0.2(3) . . . . ? C36 C31 C32 C33 -177.2(3) . . . . ? Co2 C31 C32 C33 59.6(2) . . . . ? C35 C31 C32 C37 177.8(3) . . . . ? C36 C31 C32 C37 0.8(5) . . . . ? Co2 C31 C32 C37 -122.4(3) . . . . ? C35 C31 C32 Co2 -59.80(19) . . . . ? C36 C31 C32 Co2 123.2(3) . . . . ? C35 Co2 C32 C33 -81.2(2) . . . . ? C31 Co2 C32 C33 -119.0(3) . . . . ? C24 Co2 C32 C33 95.0(2) . . . . ? C34 Co2 C32 C33 -37.4(2) . . . . ? C21 Co2 C32 C33 -130(2) . . . . ? C22 Co2 C32 C33 178.5(2) . . . . ? C25 Co2 C32 C33 56.9(3) . . . . ? C23 Co2 C32 C33 139.3(2) . . . . ? C33 Co2 C32 C31 119.0(3) . . . . ? C35 Co2 C32 C31 37.77(18) . . . . ? C24 Co2 C32 C31 -146.05(17) . . . . ? C34 Co2 C32 C31 81.6(2) . . . . ? C21 Co2 C32 C31 -11(2) . . . . ? C22 Co2 C32 C31 -62.5(2) . . . . ? C25 Co2 C32 C31 175.88(17) . . . . ? C23 Co2 C32 C31 -101.74(19) . . . . ? C33 Co2 C32 C37 -121.5(6) . . . . ? C35 Co2 C32 C37 157.3(5) . . . . ? C31 Co2 C32 C37 119.5(6) . . . . ? C24 Co2 C32 C37 -26.6(5) . . . . ? C34 Co2 C32 C37 -158.9(5) . . . . ? C21 Co2 C32 C37 108(2) . . . . ? C22 Co2 C32 C37 57.0(5) . . . . ? C25 Co2 C32 C37 -64.6(6) . . . . ? C23 Co2 C32 C37 17.8(5) . . . . ? C31 C32 C33 C34 0.6(3) . . . . ? C37 C32 C33 C34 -177.4(3) . . . . ? Co2 C32 C33 C34 60.2(2) . . . . ? C31 C32 C33 C38 178.2(3) . . . . ? C37 C32 C33 C38 0.2(5) . . . . ? Co2 C32 C33 C38 -122.2(3) . . . . ? C31 C32 C33 Co2 -59.6(2) . . . . ? C37 C32 C33 Co2 122.4(3) . . . . ? C35 Co2 C33 C34 -37.55(18) . . . . ? C32 Co2 C33 C34 -119.0(3) . . . . ? C31 Co2 C33 C34 -81.2(2) . . . . ? C24 Co2 C33 C34 138.81(18) . . . . ? C21 Co2 C33 C34 57.2(3) . . . . ? C22 Co2 C33 C34 -141(3) . . . . ? C25 Co2 C33 C34 94.89(19) . . . . ? C23 Co2 C33 C34 177.46(17) . . . . ? C35 Co2 C33 C32 81.5(2) . . . . ? C31 Co2 C33 C32 37.9(2) . . . . ? C24 Co2 C33 C32 -102.1(2) . . . . ? C34 Co2 C33 C32 119.0(3) . . . . ? C21 Co2 C33 C32 176.25(19) . . . . ? C22 Co2 C33 C32 -22(3) . . . . ? C25 Co2 C33 C32 -146.06(19) . . . . ? C23 Co2 C33 C32 -63.5(3) . . . . ? C35 Co2 C33 C38 -158.0(6) . . . . ? C32 Co2 C33 C38 120.5(6) . . . . ? C31 Co2 C33 C38 158.4(6) . . . . ? C24 Co2 C33 C38 18.4(6) . . . . ? C34 Co2 C33 C38 -120.4(6) . . . . ? C21 Co2 C33 C38 -63.2(6) . . . . ? C22 Co2 C33 C38 98(3) . . . . ? C25 Co2 C33 C38 -25.6(6) . . . . ? C23 Co2 C33 C38 57.0(6) . . . . ? C32 C33 C34 C35 -0.8(3) . . . . ? C38 C33 C34 C35 -178.4(3) . . . . ? Co2 C33 C34 C35 59.3(2) . . . . ? C32 C33 C34 C39 176.9(3) . . . . ? C38 C33 C34 C39 -0.7(5) . . . . ? Co2 C33 C34 C39 -123.1(3) . . . . ? C32 C33 C34 Co2 -60.0(2) . . . . ? C38 C33 C34 Co2 122.4(3) . . . . ? C35 Co2 C34 C33 119.4(3) . . . . ? C32 Co2 C34 C33 37.7(2) . . . . ? C31 Co2 C34 C33 81.7(2) . . . . ? C24 Co2 C34 C33 -63.2(3) . . . . ? C21 Co2 C34 C33 -145.63(19) . . . . ? C22 Co2 C34 C33 177.3(2) . . . . ? C25 Co2 C34 C33 -101.5(2) . . . . ? C23 Co2 C34 C33 -32(2) . . . . ? C33 Co2 C34 C35 -119.4(3) . . . . ? C32 Co2 C34 C35 -81.8(2) . . . . ? C31 Co2 C34 C35 -37.74(18) . . . . ? C24 Co2 C34 C35 177.39(17) . . . . ? C21 Co2 C34 C35 94.95(19) . . . . ? C22 Co2 C34 C35 57.9(3) . . . . ? C25 Co2 C34 C35 139.06(18) . . . . ? C23 Co2 C34 C35 -151(2) . . . . ? C33 Co2 C34 C39 120.3(6) . . . . ? C35 Co2 C34 C39 -120.3(6) . . . . ? C32 Co2 C34 C39 157.9(5) . . . . ? C31 Co2 C34 C39 -158.0(5) . . . . ? C24 Co2 C34 C39 57.1(6) . . . . ? C21 Co2 C34 C39 -25.3(5) . . . . ? C22 Co2 C34 C39 -62.4(6) . . . . ? C25 Co2 C34 C39 18.8(5) . . . . ? C23 Co2 C34 C39 89(2) . . . . ? C32 C31 C35 C34 -0.2(3) . . . . ? C36 C31 C35 C34 176.8(3) . . . . ? Co2 C31 C35 C34 -59.95(19) . . . . ? C32 C31 C35 C40 -177.7(3) . . . . ? C36 C31 C35 C40 -0.7(5) . . . . ? Co2 C31 C35 C40 122.5(3) . . . . ? C32 C31 C35 Co2 59.71(19) . . . . ? C36 C31 C35 Co2 -123.3(3) . . . . ? C33 C34 C35 C31 0.6(3) . . . . ? C39 C34 C35 C31 -177.0(3) . . . . ? Co2 C34 C35 C31 59.90(19) . . . . ? C33 C34 C35 C40 178.1(3) . . . . ? C39 C34 C35 C40 0.4(5) . . . . ? Co2 C34 C35 C40 -122.7(3) . . . . ? C33 C34 C35 Co2 -59.3(2) . . . . ? C39 C34 C35 Co2 123.1(3) . . . . ? C33 Co2 C35 C31 -81.6(2) . . . . ? C32 Co2 C35 C31 -38.03(19) . . . . ? C24 Co2 C35 C31 -147.7(16) . . . . ? C34 Co2 C35 C31 -118.8(3) . . . . ? C21 Co2 C35 C31 139.54(17) . . . . ? C22 Co2 C35 C31 95.59(18) . . . . ? C25 Co2 C35 C31 178.41(16) . . . . ? C23 Co2 C35 C31 58.6(3) . . . . ? C33 Co2 C35 C34 37.2(2) . . . . ? C32 Co2 C35 C34 80.8(2) . . . . ? C31 Co2 C35 C34 118.8(3) . . . . ? C24 Co2 C35 C34 -28.9(17) . . . . ? C21 Co2 C35 C34 -101.7(2) . . . . ? C22 Co2 C35 C34 -145.6(2) . . . . ? C25 Co2 C35 C34 -62.8(2) . . . . ? C23 Co2 C35 C34 177.4(2) . . . . ? C33 Co2 C35 C40 158.7(4) . . . . ? C32 Co2 C35 C40 -157.7(4) . . . . ? C31 Co2 C35 C40 -119.7(5) . . . . ? C24 Co2 C35 C40 92.6(17) . . . . ? C34 Co2 C35 C40 121.5(5) . . . . ? C21 Co2 C35 C40 19.8(4) . . . . ? C22 Co2 C35 C40 -24.1(4) . . . . ? C25 Co2 C35 C40 58.7(4) . . . . ? C23 Co2 C35 C40 -61.1(5) . . . . ? C46 C41 C42 C43 38.7(3) . . . . ? C41 C41 C42 C43 -82.3(3) 2_566 . . . ? C46 C41 C42 C47 -142.8(2) . . . . ? C41 C41 C42 C47 96.1(3) 2_566 . . . ? C47 C42 C43 C44 167.7(3) . . . . ? C41 C42 C43 C44 -13.9(4) . . . . ? C42 C43 C44 C45 -14.9(4) . . . . ? C42 C43 C44 C48 175.8(2) . . . . ? C43 C44 C45 C46 14.6(4) . . . . ? C48 C44 C45 C46 -175.9(2) . . . . ? C44 C45 C46 C49 -168.5(2) . . . . ? C44 C45 C46 C41 14.5(4) . . . . ? C42 C41 C46 C45 -38.8(3) . . . . ? C41 C41 C46 C45 82.1(3) 2_566 . . . ? C42 C41 C46 C49 144.1(2) . . . . ? C41 C41 C46 C49 -95.0(3) 2_566 . . . ? C43 C42 C47 N1 -148(8) . . . . ? C41 C42 C47 N1 34(9) . . . . ? C43 C44 C48 N2 -123(16) . . . . ? C45 C44 C48 N2 68(16) . . . . ? C45 C46 C49 N3 164(100) . . . . ? C41 C46 C49 N3 -19(89) . . . . ? C55 C50 C51 C52 39.4(3) . . . . ? C50 C50 C51 C52 -81.5(3) 2_575 . . . ? C55 C50 C51 C56 -142.0(2) . . . . ? C50 C50 C51 C56 97.1(3) 2_575 . . . ? C56 C51 C52 C53 167.0(3) . . . . ? C50 C51 C52 C53 -14.5(4) . . . . ? C51 C52 C53 C54 -14.5(4) . . . . ? C51 C52 C53 C57 178.2(3) . . . . ? C57 C53 C54 C55 -178.9(3) . . . . ? C52 C53 C54 C55 13.9(4) . . . . ? C53 C54 C55 C58 -164.7(3) . . . . ? C53 C54 C55 C50 15.3(4) . . . . ? C51 C50 C55 C54 -39.7(3) . . . . ? C50 C50 C55 C54 81.3(3) 2_575 . . . ? C51 C50 C55 C58 140.3(3) . . . . ? C50 C50 C55 C58 -98.7(3) 2_575 . . . ? C52 C51 C56 N4 -128(11) . . . . ? C50 C51 C56 N4 53(11) . . . . ? C54 C53 C57 N5 25(24) . . . . ? C52 C53 C57 N5 -168(100) . . . . ? C54 C55 C58 N6 125(11) . . . . ? C50 C55 C58 N6 -55(11) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.456 _refine_diff_density_min -0.291 _refine_diff_density_rms 0.061