data_a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H50 Br4 Co2 N10 O15' _chemical_formula_weight 1588.60 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' 'Br' 'Br' -0.2901 2.4595 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.4057(11) _cell_length_b 27.443(2) _cell_length_c 18.1422(18) _cell_angle_alpha 90.00 _cell_angle_beta 101.147(8) _cell_angle_gamma 90.00 _cell_volume 6548.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 3821 _cell_measurement_theta_min 3.0670 _cell_measurement_theta_max 20.2490 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.611 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3176 _exptl_absorpt_coefficient_mu 3.019 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4645 _exptl_absorpt_correction_T_max 0.5074 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD area-detector' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40016 _diffrn_reflns_av_R_equivalents 0.1240 _diffrn_reflns_av_sigmaI/netI 0.1822 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 25.50 _reflns_number_total 11962 _reflns_number_gt 4969 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _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^)+(0.0781P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11962 _refine_ls_number_parameters 831 _refine_ls_number_restraints 35 _refine_ls_R_factor_all 0.2063 _refine_ls_R_factor_gt 0.0770 _refine_ls_wR_factor_ref 0.2206 _refine_ls_wR_factor_gt 0.1591 _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_restrained_S_all 0.996 _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 Co1 Co 0.93753(7) 0.24679(4) 0.31331(6) 0.0449(3) Uani 1 1 d . . . Co2 Co 0.68330(7) 0.37456(4) 0.22438(6) 0.0431(3) Uani 1 1 d . . . Br1 Br 0.8425(2) 0.11860(12) 0.10167(15) 0.1933(17) Uani 0.727(4) 1 d PD A 1 Br1' Br 1.1869(5) 0.1187(3) 0.3244(4) 0.174(4) Uani 0.273(4) 1 d PD A 2 Br2 Br 1.0077(2) 0.30733(9) 0.56203(14) 0.1163(12) Uani 0.534(3) 1 d PD B 3 Br2' Br 1.26179(19) 0.18285(11) 0.43142(18) 0.1092(13) Uani 0.466(3) 1 d PD B 4 N1 N 0.8470(5) 0.1889(3) 0.3147(4) 0.0542(19) Uani 1 1 d . . . N2 N 0.8820(5) 0.1490(2) 0.2798(4) 0.062(2) Uani 1 1 d . . . H2A H 0.8495 0.1218 0.2740 0.074 Uiso 1 1 calc R . . N3 N 1.0544(5) 0.2927(2) 0.3208(4) 0.0487(17) Uani 1 1 d . . . N4 N 1.1170(5) 0.2892(2) 0.3912(4) 0.0563(19) Uani 1 1 d . . . H4A H 1.1687 0.3079 0.4047 0.068 Uiso 1 1 calc R . . N5 N 0.7736(5) 0.4105(2) 0.1660(4) 0.0473(17) Uani 1 1 d . . . N6 N 0.7218(5) 0.4236(2) 0.0956(4) 0.0564(19) Uani 1 1 d . . . H6A H 0.7504 0.4398 0.0649 0.068 Uiso 1 1 calc R . . N7 N 0.5751(4) 0.3530(2) 0.2779(4) 0.0452(16) Uani 1 1 d . . . N8 N 0.5398(5) 0.3912(2) 0.3152(4) 0.0502(18) Uani 1 1 d . . . H8A H 0.4953 0.3868 0.3429 0.060 Uiso 1 1 calc R . . O1 O 0.8359(4) 0.28534(18) 0.3602(3) 0.0529(15) Uani 1 1 d . . . H1A H 0.8413 0.3191 0.3577 0.063 Uiso 1 1 calc R . . O2 O 1.0147(4) 0.1947(2) 0.2623(4) 0.0647(17) Uani 1 1 d . . . O3 O 0.8781(4) 0.27746(19) 0.2123(3) 0.0515(14) Uani 1 1 d . . . O4 O 1.0175(4) 0.2284(2) 0.4172(3) 0.0601(16) Uani 1 1 d . . . O5 O 0.8041(4) 0.36851(18) 0.3109(3) 0.0527(15) Uani 1 1 d . . . O6 O 0.5860(4) 0.3842(2) 0.1220(3) 0.0567(15) Uani 1 1 d . . . O7 O 0.7009(4) 0.30270(18) 0.1992(3) 0.0485(14) Uani 1 1 d . . . H7D H 0.7598 0.2952 0.1816 0.058 Uiso 1 1 calc R . . O8 O 0.6389(4) 0.44187(19) 0.2654(3) 0.0552(15) Uani 1 1 d . . . N10 N 0.3467(6) 0.1497(3) 0.9105(6) 0.075(2) Uani 1 1 d . . . O12 O 0.4286(5) 0.1258(3) 0.9279(4) 0.083(2) Uani 1 1 d . . . O13 O 0.2868(6) 0.1512(3) 0.9537(5) 0.104(3) Uani 1 1 d . . . O14 O 0.3256(5) 0.1682(4) 0.8473(5) 0.126(4) Uani 1 1 d . . . N9 N 0.8297(16) 0.0365(5) 0.3426(9) 0.277(15) Uani 1 1 d D . . O9 O 0.8002(10) -0.0048(4) 0.3516(7) 0.178(5) Uani 1 1 d D . . O10 O 0.7966(8) 0.0566(4) 0.2839(6) 0.144(4) Uani 1 1 d D . . O11 O 0.8462(8) 0.0643(4) 0.3927(7) 0.157(4) Uani 1 1 d D . . O15 O 0.8371(6) 0.4893(3) 0.0288(5) 0.123(3) Uani 1 1 d . . . H15A H 0.8718 0.5090 0.0597 0.147 Uiso 1 1 d R . . H15B H 0.8398 0.4908 -0.0176 0.147 Uiso 1 1 d R . . Br3 Br 0.38266(9) 0.43048(5) 0.06635(9) 0.1098(5) Uani 1 1 d . . . Br4 Br 0.72870(8) 0.46555(5) 0.45019(7) 0.0930(4) Uani 1 1 d U . . C1 C 0.7308(6) 0.2206(3) 0.3885(5) 0.051(2) Uani 1 1 d . . . C2 C 0.7622(6) 0.2688(3) 0.3941(5) 0.050(2) Uani 1 1 d . . . C3 C 0.7133(6) 0.3014(3) 0.4349(5) 0.057(2) Uani 1 1 d . . . H3 H 0.7344 0.3337 0.4393 0.069 Uiso 1 1 calc R . . C4 C 0.6353(7) 0.2867(4) 0.4685(5) 0.068(3) Uani 1 1 d . . . H4 H 0.6045 0.3093 0.4953 0.081 Uiso 1 1 calc R . . C5 C 0.6005(7) 0.2379(4) 0.4633(6) 0.072(3) Uani 1 1 d . . . C6 C 0.6498(7) 0.2059(3) 0.4224(5) 0.065(3) Uani 1 1 d . . . H6 H 0.6284 0.1737 0.4175 0.078 Uiso 1 1 calc R . . C7 C 0.5115(8) 0.2233(4) 0.4991(7) 0.100(4) Uani 1 1 d . . . H7A H 0.4564 0.2122 0.4608 0.150 Uiso 1 1 calc R . . H7B H 0.4898 0.2509 0.5244 0.150 Uiso 1 1 calc R . . H7C H 0.5321 0.1975 0.5345 0.150 Uiso 1 1 calc R . . C8 C 0.7721(7) 0.1836(3) 0.3479(5) 0.055(2) Uani 1 1 d . . . H8 H 0.7417 0.1531 0.3454 0.066 Uiso 1 1 calc R . . C9 C 0.9686(7) 0.1556(3) 0.2560(5) 0.057(2) Uani 1 1 d . . . C10 C 1.0094(6) 0.1114(2) 0.2188(5) 0.077(3) Uani 1 1 d G A . C11 C 1.1030(6) 0.0922(3) 0.2524(4) 0.147(6) Uani 1 1 d GD . . C12 C 1.1460(5) 0.0547(3) 0.2174(6) 0.149(6) Uani 1 1 d GU A . H12 H 1.2087 0.0418 0.2399 0.179 Uiso 1 1 calc R . . C13 C 1.0953(8) 0.0365(3) 0.1488(6) 0.141(5) Uani 1 1 d GU . . H13 H 1.1240 0.0115 0.1254 0.169 Uiso 1 1 calc R A . C14 C 1.0016(8) 0.0558(3) 0.1152(4) 0.149(6) Uani 1 1 d GU A . H14 H 0.9677 0.0436 0.0693 0.179 Uiso 1 1 calc R . . C15 C 0.9587(5) 0.0933(3) 0.1502(5) 0.113(4) Uani 1 1 d GDU . . C16 C 1.0254(6) 0.3253(3) 0.1963(5) 0.049(2) Uani 1 1 d . . . C17 C 0.9282(6) 0.3042(3) 0.1673(5) 0.051(2) Uani 1 1 d . . . C18 C 0.8832(6) 0.3126(3) 0.0939(5) 0.057(2) Uani 1 1 d . . . H18 H 0.8201 0.2986 0.0751 0.068 Uiso 1 1 calc R . . C19 C 0.9287(7) 0.3411(3) 0.0469(6) 0.069(3) Uani 1 1 d . . . H19 H 0.8962 0.3454 -0.0028 0.082 Uiso 1 1 calc R . . C20 C 1.0223(7) 0.3636(3) 0.0723(6) 0.060(2) Uani 1 1 d . . . C21 C 1.0692(7) 0.3543(3) 0.1462(6) 0.061(2) Uani 1 1 d . . . H21 H 1.1330 0.3678 0.1638 0.073 Uiso 1 1 calc R . . C22 C 1.0720(8) 0.3950(4) 0.0220(6) 0.082(3) Uani 1 1 d . . . H22A H 1.1253 0.3769 0.0059 0.123 Uiso 1 1 calc R . . H22B H 1.1002 0.4234 0.0491 0.123 Uiso 1 1 calc R . . H22C H 1.0224 0.4046 -0.0210 0.123 Uiso 1 1 calc R . . C23 C 1.0816(6) 0.3196(3) 0.2717(5) 0.048(2) Uani 1 1 d . . . H23 H 1.1422 0.3368 0.2853 0.058 Uiso 1 1 calc R . . C24 C 1.0922(7) 0.2546(3) 0.4373(5) 0.057(2) Uani 1 1 d . . . C25 C 1.1572(6) 0.2500(3) 0.5142(6) 0.061(2) Uani 1 1 d . B . C26 C 1.1309(6) 0.2718(4) 0.5758(7) 0.081(3) Uani 1 1 d D . . C27 C 1.1879(10) 0.2611(4) 0.6458(6) 0.091(4) Uani 1 1 d . B . H27 H 1.1711 0.2754 0.6882 0.109 Uiso 1 1 calc R . . C28 C 1.2684(10) 0.2300(6) 0.6539(9) 0.109(5) Uani 1 1 d . . . H28 H 1.3056 0.2238 0.7018 0.131 Uiso 1 1 calc R B . C29 C 1.2959(9) 0.2074(6) 0.5930(9) 0.121(5) Uani 1 1 d . B . H29 H 1.3509 0.1861 0.6003 0.145 Uiso 1 1 calc R . . C30 C 1.2421(7) 0.2162(4) 0.5203(5) 0.086(3) Uani 1 1 d D . . C31 C 0.9230(6) 0.4204(3) 0.2632(5) 0.049(2) Uani 1 1 d . . . C32 C 0.8925(6) 0.3941(3) 0.3214(5) 0.046(2) Uani 1 1 d . . . C33 C 0.9573(7) 0.3928(3) 0.3906(5) 0.057(2) Uani 1 1 d . . . H33 H 0.9363 0.3774 0.4306 0.068 Uiso 1 1 calc R . . C34 C 1.0527(7) 0.4140(4) 0.4014(6) 0.073(3) Uani 1 1 d . . . H34 H 1.0953 0.4117 0.4482 0.087 Uiso 1 1 calc R . . C35 C 1.0859(7) 0.4386(3) 0.3443(6) 0.063(3) Uani 1 1 d . . . C36 C 1.0202(7) 0.4422(3) 0.2764(6) 0.058(2) Uani 1 1 d . . . H36 H 1.0404 0.4596 0.2378 0.070 Uiso 1 1 calc R . . C37 C 1.1913(7) 0.4612(4) 0.3553(7) 0.098(4) Uani 1 1 d . . . H37A H 1.2405 0.4385 0.3810 0.147 Uiso 1 1 calc R . . H37B H 1.1928 0.4904 0.3846 0.147 Uiso 1 1 calc R . . H37C H 1.2070 0.4690 0.3072 0.147 Uiso 1 1 calc R . . C38 C 0.8629(6) 0.4284(3) 0.1892(5) 0.052(2) Uani 1 1 d . . . H38 H 0.8904 0.4478 0.1561 0.062 Uiso 1 1 calc R . . C39 C 0.6232(6) 0.4094(3) 0.0775(5) 0.051(2) Uani 1 1 d . . . C40 C 0.5658(7) 0.4245(3) 0.0032(6) 0.059(2) Uani 1 1 d . . . C41 C 0.4624(7) 0.4339(3) -0.0086(6) 0.061(2) Uani 1 1 d . . . C42 C 0.4093(10) 0.4491(4) -0.0779(9) 0.094(4) Uani 1 1 d . . . H42 H 0.3404 0.4564 -0.0844 0.112 Uiso 1 1 calc R . . C43 C 0.4587(12) 0.4533(5) -0.1362(10) 0.118(5) Uani 1 1 d . . . H43 H 0.4227 0.4627 -0.1831 0.142 Uiso 1 1 calc R . . C44 C 0.5635(11) 0.4438(5) -0.1267(7) 0.108(4) Uani 1 1 d . . . H44 H 0.5976 0.4474 -0.1665 0.129 Uiso 1 1 calc R . . C45 C 0.6143(9) 0.4289(4) -0.0569(6) 0.080(3) Uani 1 1 d . . . H45 H 0.6833 0.4217 -0.0502 0.095 Uiso 1 1 calc R . . C46 C 0.5580(5) 0.2688(3) 0.2430(5) 0.045(2) Uani 1 1 d . . . C47 C 0.6392(6) 0.2651(3) 0.2045(5) 0.052(2) Uani 1 1 d . . . C48 C 0.6555(6) 0.2206(3) 0.1705(5) 0.061(2) Uani 1 1 d . . . H48 H 0.7087 0.2177 0.1447 0.073 Uiso 1 1 calc R . . C49 C 0.5933(7) 0.1812(3) 0.1750(6) 0.067(3) Uani 1 1 d . . . H49 H 0.6074 0.1517 0.1538 0.081 Uiso 1 1 calc R . . C50 C 0.5104(7) 0.1840(3) 0.2101(6) 0.064(3) Uani 1 1 d . . . C51 C 0.4967(6) 0.2268(3) 0.2468(5) 0.052(2) Uani 1 1 d . . . H51 H 0.4458 0.2283 0.2750 0.063 Uiso 1 1 calc R . . C52 C 0.4354(9) 0.1420(4) 0.2112(8) 0.111(4) Uani 1 1 d . . . H52A H 0.3904 0.1398 0.1633 0.166 Uiso 1 1 calc R . . H52B H 0.3965 0.1478 0.2496 0.166 Uiso 1 1 calc R . . H52C H 0.4722 0.1119 0.2215 0.166 Uiso 1 1 calc R . . C53 C 0.5311(6) 0.3117(3) 0.2795(5) 0.051(2) Uani 1 1 d . . . H53 H 0.4785 0.3094 0.3060 0.061 Uiso 1 1 calc R . . C54 C 0.5779(6) 0.4352(3) 0.3063(5) 0.051(2) Uani 1 1 d . . . C55 C 0.5401(6) 0.4764(3) 0.3483(5) 0.049(2) Uani 1 1 d . . . C56 C 0.6011(6) 0.4954(3) 0.4112(5) 0.057(2) Uani 1 1 d . . . C57 C 0.5717(8) 0.5354(3) 0.4477(5) 0.066(3) Uani 1 1 d . . . H57 H 0.6155 0.5490 0.4885 0.079 Uiso 1 1 calc R . . C58 C 0.4771(8) 0.5549(3) 0.4230(6) 0.068(3) Uani 1 1 d . . . H58 H 0.4557 0.5815 0.4477 0.081 Uiso 1 1 calc R . . C59 C 0.4135(7) 0.5351(3) 0.3613(6) 0.061(2) Uani 1 1 d . . . H59 H 0.3491 0.5482 0.3448 0.073 Uiso 1 1 calc R . . C60 C 0.4450(6) 0.4964(3) 0.3246(6) 0.063(3) Uani 1 1 d . . . H60 H 0.4017 0.4833 0.2830 0.076 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 0.0417(6) 0.0462(6) 0.0476(8) -0.0009(6) 0.0103(5) -0.0076(5) Co2 0.0424(6) 0.0454(6) 0.0431(7) 0.0019(5) 0.0125(5) -0.0035(5) Br1 0.181(3) 0.251(3) 0.120(2) -0.100(2) -0.0394(17) 0.047(2) Br1' 0.123(5) 0.241(9) 0.147(6) 0.019(5) 0.003(4) 0.098(5) Br2 0.183(3) 0.1056(19) 0.0672(18) 0.0086(13) 0.0420(16) 0.0674(17) Br2' 0.0784(19) 0.126(2) 0.121(3) -0.0111(19) 0.0135(16) 0.0138(15) N1 0.037(4) 0.064(5) 0.062(5) -0.003(4) 0.009(4) -0.007(3) N2 0.069(5) 0.047(4) 0.071(6) -0.006(4) 0.018(4) -0.008(4) N3 0.044(4) 0.067(5) 0.035(5) -0.002(4) 0.008(3) -0.006(3) N4 0.053(4) 0.058(4) 0.057(5) 0.004(4) 0.011(4) -0.019(3) N5 0.065(5) 0.045(4) 0.036(5) -0.006(3) 0.019(4) -0.003(3) N6 0.069(5) 0.061(5) 0.041(5) 0.015(4) 0.017(4) -0.005(4) N7 0.037(4) 0.056(4) 0.044(4) -0.006(4) 0.011(3) -0.002(3) N8 0.057(4) 0.039(4) 0.060(5) -0.003(4) 0.025(4) -0.007(3) O1 0.058(3) 0.043(3) 0.062(4) 0.006(3) 0.023(3) -0.002(3) O2 0.055(4) 0.057(4) 0.085(5) -0.015(3) 0.020(3) -0.010(3) O3 0.050(3) 0.060(3) 0.046(4) -0.002(3) 0.013(3) -0.009(3) O4 0.057(4) 0.066(4) 0.055(4) 0.005(3) 0.002(3) -0.018(3) O5 0.047(3) 0.055(3) 0.056(4) 0.008(3) 0.010(3) -0.013(3) O6 0.044(3) 0.069(4) 0.056(4) 0.009(3) 0.007(3) -0.006(3) O7 0.046(3) 0.052(3) 0.051(4) -0.009(3) 0.017(3) -0.006(3) O8 0.055(4) 0.054(3) 0.061(4) 0.004(3) 0.021(3) -0.001(3) N10 0.059(6) 0.074(6) 0.098(8) 0.004(5) 0.028(6) 0.006(4) O12 0.062(4) 0.110(5) 0.085(5) 0.025(4) 0.033(4) 0.036(4) O13 0.082(5) 0.136(7) 0.110(7) 0.024(5) 0.060(5) 0.040(5) O14 0.064(5) 0.208(10) 0.113(7) 0.096(7) 0.030(5) 0.037(5) N9 0.72(5) 0.071(9) 0.095(12) -0.033(9) 0.20(2) -0.098(16) O9 0.286(14) 0.089(7) 0.179(12) 0.022(7) 0.096(10) -0.006(8) O10 0.209(10) 0.116(8) 0.111(9) -0.014(6) 0.041(7) -0.088(7) O11 0.179(10) 0.163(10) 0.124(10) 0.011(8) 0.022(7) -0.012(8) O15 0.122(6) 0.127(7) 0.122(8) 0.052(6) 0.031(5) -0.022(5) Br3 0.0643(7) 0.1347(11) 0.1299(12) 0.0091(9) 0.0178(7) 0.0125(7) Br4 0.0716(7) 0.1182(9) 0.0800(9) -0.0134(7) -0.0083(6) 0.0221(6) C1 0.044(5) 0.057(6) 0.055(6) 0.001(5) 0.022(4) -0.005(4) C2 0.042(5) 0.063(6) 0.043(6) 0.010(5) 0.009(4) 0.001(4) C3 0.058(6) 0.069(6) 0.045(6) -0.004(5) 0.011(5) -0.001(5) C4 0.071(6) 0.080(7) 0.056(7) 0.012(6) 0.022(5) 0.009(5) C5 0.059(6) 0.089(8) 0.072(8) 0.021(6) 0.021(5) 0.005(5) C6 0.062(6) 0.062(6) 0.070(7) 0.004(5) 0.009(5) 0.002(5) C7 0.073(7) 0.135(10) 0.101(10) -0.004(8) 0.038(7) -0.015(7) C8 0.060(6) 0.046(5) 0.057(7) 0.003(5) 0.004(5) -0.008(4) C9 0.052(6) 0.065(6) 0.053(6) 0.002(5) 0.009(5) -0.005(5) C10 0.094(8) 0.055(6) 0.096(9) 0.001(6) 0.050(7) 0.005(5) C11 0.106(11) 0.116(11) 0.23(2) -0.021(12) 0.071(13) 0.028(9) C12 0.141(9) 0.137(9) 0.175(10) 0.014(8) 0.042(8) 0.032(7) C13 0.159(9) 0.121(8) 0.152(10) -0.001(8) 0.055(8) 0.000(7) C14 0.175(10) 0.129(9) 0.150(10) -0.017(8) 0.046(8) -0.005(8) C15 0.146(8) 0.093(7) 0.101(8) -0.023(6) 0.028(7) 0.013(6) C16 0.051(5) 0.045(5) 0.053(6) 0.008(4) 0.019(4) -0.003(4) C17 0.053(5) 0.052(5) 0.049(6) -0.001(5) 0.016(5) 0.000(4) C18 0.049(5) 0.077(6) 0.045(6) -0.006(5) 0.011(5) -0.013(4) C19 0.069(7) 0.073(6) 0.065(7) 0.008(6) 0.015(5) -0.006(5) C20 0.073(6) 0.058(6) 0.052(7) 0.013(5) 0.019(5) 0.002(5) C21 0.061(6) 0.056(5) 0.066(7) -0.004(5) 0.015(5) 0.002(4) C22 0.100(8) 0.086(7) 0.071(8) 0.028(6) 0.041(6) -0.008(6) C23 0.040(5) 0.055(5) 0.051(6) -0.004(5) 0.013(4) -0.005(4) C24 0.055(6) 0.063(6) 0.052(6) 0.004(5) 0.006(5) 0.005(5) C25 0.056(6) 0.065(6) 0.060(7) 0.013(5) 0.010(5) -0.012(5) C26 0.107(9) 0.082(7) 0.052(8) -0.009(6) 0.009(7) -0.011(6) C27 0.110(10) 0.105(9) 0.054(8) -0.015(7) 0.004(7) -0.042(8) C28 0.068(9) 0.142(12) 0.106(13) 0.027(10) -0.015(8) -0.027(8) C29 0.067(8) 0.190(16) 0.101(12) 0.052(11) 0.003(8) 0.001(8) C30 0.058(6) 0.122(9) 0.079(9) 0.038(7) 0.015(6) -0.003(6) C31 0.040(5) 0.049(5) 0.054(6) -0.008(5) 0.001(4) 0.000(4) C32 0.050(5) 0.046(5) 0.045(6) -0.003(4) 0.018(4) -0.004(4) C33 0.063(6) 0.068(6) 0.039(6) -0.007(5) 0.009(5) 0.002(5) C34 0.063(6) 0.083(7) 0.061(7) -0.007(6) -0.019(5) -0.013(5) C35 0.062(6) 0.057(6) 0.067(8) -0.015(5) 0.005(5) -0.013(4) C36 0.068(6) 0.044(5) 0.063(7) -0.010(5) 0.014(5) -0.008(4) C37 0.068(7) 0.104(8) 0.112(10) -0.007(7) -0.009(6) -0.045(6) C38 0.056(6) 0.051(5) 0.050(6) 0.004(4) 0.015(5) -0.011(4) C39 0.051(6) 0.046(5) 0.055(7) -0.011(5) 0.009(5) -0.003(4) C40 0.070(7) 0.049(5) 0.054(7) 0.003(5) 0.004(5) -0.001(4) C41 0.063(6) 0.052(5) 0.064(7) -0.004(5) 0.003(5) -0.005(4) C42 0.080(8) 0.087(8) 0.105(12) -0.016(8) -0.005(8) 0.004(6) C43 0.116(12) 0.098(10) 0.114(14) 0.014(9) -0.042(10) -0.010(8) C44 0.131(12) 0.132(11) 0.055(9) 0.021(8) 0.005(7) -0.004(9) C45 0.099(8) 0.081(7) 0.051(8) 0.014(6) -0.005(6) 0.000(6) C46 0.038(4) 0.046(5) 0.047(6) -0.002(4) 0.001(4) 0.003(4) C47 0.041(5) 0.053(5) 0.060(6) -0.014(5) 0.003(4) -0.010(4) C48 0.060(6) 0.049(5) 0.077(7) -0.009(5) 0.020(5) -0.004(4) C49 0.052(6) 0.059(6) 0.092(8) -0.018(5) 0.015(5) 0.004(5) C50 0.066(6) 0.040(5) 0.085(8) -0.010(5) 0.008(5) -0.006(4) C51 0.041(5) 0.055(5) 0.061(6) 0.004(5) 0.008(4) -0.013(4) C52 0.103(9) 0.073(7) 0.157(13) -0.028(8) 0.025(8) -0.035(6) C53 0.039(5) 0.055(5) 0.058(6) 0.006(5) 0.011(4) -0.003(4) C54 0.042(5) 0.051(5) 0.060(7) -0.001(5) 0.016(4) -0.006(4) C55 0.050(5) 0.049(5) 0.050(6) -0.002(4) 0.014(4) -0.008(4) C56 0.063(6) 0.058(6) 0.050(6) 0.005(5) 0.012(5) 0.005(4) C57 0.092(8) 0.058(6) 0.044(6) -0.002(5) 0.005(5) -0.007(5) C58 0.079(7) 0.043(5) 0.086(8) -0.002(5) 0.028(6) 0.002(5) C59 0.057(6) 0.052(5) 0.076(8) 0.007(5) 0.016(5) 0.004(4) C60 0.053(6) 0.051(5) 0.083(8) -0.004(5) 0.008(5) 0.002(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 Co1 N3 1.995(6) . ? Co1 N1 2.003(7) . ? Co1 O3 2.034(6) . ? Co1 O1 2.037(5) . ? Co1 O4 2.044(6) . ? Co1 O2 2.083(6) . ? Co2 N7 1.985(6) . ? Co2 N5 2.013(7) . ? Co2 O5 2.033(5) . ? Co2 O7 2.049(5) . ? Co2 O6 2.069(6) . ? Co2 O8 2.119(5) . ? Br1 C15 1.776(6) . ? Br1' C11 1.713(7) . ? Br2 C26 1.892(8) . ? Br2' C30 1.916(8) . ? N1 C8 1.275(10) . ? N1 N2 1.391(9) . ? N2 C9 1.327(10) . ? N2 H2A 0.8600 . ? N3 C23 1.263(10) . ? N3 N4 1.389(9) . ? N4 C24 1.348(11) . ? N4 H4A 0.8600 . ? N5 C38 1.288(9) . ? N5 N6 1.378(9) . ? N6 C39 1.355(10) . ? N6 H6A 0.8600 . ? N7 C53 1.282(9) . ? N7 N8 1.379(8) . ? N8 C54 1.332(9) . ? N8 H8A 0.8600 . ? O1 C2 1.340(9) . ? O1 H1A 0.9300 . ? O2 C9 1.233(9) . ? O3 C17 1.366(9) . ? O4 C24 1.229(10) . ? O5 C32 1.359(9) . ? O6 C39 1.240(10) . ? O7 C47 1.337(9) . ? O7 H7D 0.9300 . ? O8 C54 1.219(9) . ? N10 O13 1.226(10) . ? N10 O14 1.236(10) . ? N10 O12 1.264(9) . ? N9 O11 1.174(15) . ? N9 O10 1.205(17) . ? N9 O9 1.223(14) . ? O15 H15A 0.8500 . ? O15 H15B 0.8500 . ? Br3 C41 1.888(10) . ? Br4 C56 1.905(8) . ? C1 C2 1.385(11) . ? C1 C6 1.407(11) . ? C1 C8 1.427(12) . ? C2 C3 1.402(11) . ? C3 C4 1.370(12) . ? C3 H3 0.9300 . ? C4 C5 1.417(13) . ? C4 H4 0.9300 . ? C5 C6 1.394(13) . ? C5 C7 1.517(13) . ? C6 H6 0.9300 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8 0.9300 . ? C9 C10 1.538(11) . ? C10 C11 1.3900 . ? C10 C15 1.3900 . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C12 H12 0.9300 . ? C13 C14 1.3900 . ? C13 H13 0.9300 . ? C14 C15 1.3900 . ? C14 H14 0.9300 . ? C16 C21 1.418(11) . ? C16 C17 1.429(11) . ? C16 C23 1.438(11) . ? C17 C18 1.372(11) . ? C18 C19 1.383(12) . ? C18 H18 0.9300 . ? C19 C20 1.393(12) . ? C19 H19 0.9300 . ? C20 C21 1.390(12) . ? C20 C22 1.501(12) . ? C21 H21 0.9300 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23 0.9300 . ? C24 C25 1.501(12) . ? C25 C26 1.372(13) . ? C25 C30 1.457(13) . ? C26 C27 1.382(14) . ? C27 C28 1.361(17) . ? C27 H27 0.9300 . ? C28 C29 1.379(18) . ? C28 H28 0.9300 . ? C29 C30 1.396(15) . ? C29 H29 0.9300 . ? C31 C32 1.403(11) . ? C31 C36 1.412(11) . ? C31 C38 1.443(11) . ? C32 C33 1.381(11) . ? C33 C34 1.384(12) . ? C33 H33 0.9300 . ? C34 C35 1.380(13) . ? C34 H34 0.9300 . ? C35 C36 1.372(12) . ? C35 C37 1.521(12) . ? C36 H36 0.9300 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38 0.9300 . ? C39 C40 1.476(12) . ? C40 C45 1.379(13) . ? C40 C41 1.384(12) . ? C41 C42 1.383(15) . ? C42 C43 1.358(18) . ? C42 H42 0.9300 . ? C43 C44 1.406(18) . ? C43 H43 0.9300 . ? C44 C45 1.379(14) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 C47 1.406(11) . ? C46 C51 1.424(10) . ? C46 C53 1.430(11) . ? C47 C48 1.405(11) . ? C48 C49 1.377(12) . ? C48 H48 0.9300 . ? C49 C50 1.384(12) . ? C49 H49 0.9300 . ? C50 C51 1.381(11) . ? C50 C52 1.533(12) . ? C51 H51 0.9300 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53 0.9300 . ? C54 C55 1.507(11) . ? C55 C56 1.371(11) . ? C55 C60 1.378(11) . ? C56 C57 1.379(12) . ? C57 C58 1.370(12) . ? C57 H57 0.9300 . ? C58 C59 1.379(13) . ? C58 H58 0.9300 . ? C59 C60 1.365(12) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? 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 N3 Co1 N1 166.0(3) . . ? N3 Co1 O3 88.0(2) . . ? N1 Co1 O3 102.0(3) . . ? N3 Co1 O1 102.9(2) . . ? N1 Co1 O1 87.2(3) . . ? O3 Co1 O1 89.1(2) . . ? N3 Co1 O4 80.1(3) . . ? N1 Co1 O4 90.2(3) . . ? O3 Co1 O4 167.9(2) . . ? O1 Co1 O4 91.0(2) . . ? N3 Co1 O2 90.8(2) . . ? N1 Co1 O2 79.4(3) . . ? O3 Co1 O2 91.4(2) . . ? O1 Co1 O2 166.3(2) . . ? O4 Co1 O2 91.3(2) . . ? N7 Co2 N5 166.8(3) . . ? N7 Co2 O5 98.4(2) . . ? N5 Co2 O5 88.6(3) . . ? N7 Co2 O7 87.1(2) . . ? N5 Co2 O7 104.3(2) . . ? O5 Co2 O7 89.1(2) . . ? N7 Co2 O6 94.8(2) . . ? N5 Co2 O6 78.7(3) . . ? O5 Co2 O6 166.7(2) . . ? O7 Co2 O6 90.1(2) . . ? N7 Co2 O8 78.8(2) . . ? N5 Co2 O8 89.8(2) . . ? O5 Co2 O8 92.0(2) . . ? O7 Co2 O8 165.9(2) . . ? O6 Co2 O8 91.9(2) . . ? C8 N1 N2 119.5(7) . . ? C8 N1 Co1 129.1(6) . . ? N2 N1 Co1 111.1(5) . . ? C9 N2 N1 115.7(7) . . ? C9 N2 H2A 122.1 . . ? N1 N2 H2A 122.1 . . ? C23 N3 N4 118.9(7) . . ? C23 N3 Co1 130.6(6) . . ? N4 N3 Co1 110.2(5) . . ? C24 N4 N3 116.2(7) . . ? C24 N4 H4A 121.9 . . ? N3 N4 H4A 121.9 . . ? C38 N5 N6 118.2(7) . . ? C38 N5 Co2 129.1(6) . . ? N6 N5 Co2 111.7(5) . . ? C39 N6 N5 116.3(7) . . ? C39 N6 H6A 121.9 . . ? N5 N6 H6A 121.9 . . ? C53 N7 N8 117.3(6) . . ? C53 N7 Co2 131.1(6) . . ? N8 N7 Co2 111.5(5) . . ? C54 N8 N7 116.9(7) . . ? C54 N8 H8A 121.5 . . ? N7 N8 H8A 121.5 . . ? C2 O1 Co1 128.9(5) . . ? C2 O1 H1A 115.6 . . ? Co1 O1 H1A 115.6 . . ? C9 O2 Co1 110.8(6) . . ? C17 O3 Co1 127.5(5) . . ? C24 O4 Co1 112.3(6) . . ? C32 O5 Co2 127.5(5) . . ? C39 O6 Co2 113.1(5) . . ? C47 O7 Co2 128.8(5) . . ? C47 O7 H7D 115.6 . . ? Co2 O7 H7D 115.6 . . ? C54 O8 Co2 110.4(5) . . ? O13 N10 O14 121.2(9) . . ? O13 N10 O12 120.1(10) . . ? O14 N10 O12 118.5(9) . . ? O11 N9 O10 111.7(14) . . ? O11 N9 O9 121.1(15) . . ? O10 N9 O9 117.9(17) . . ? H15A O15 H15B 120.0 . . ? C2 C1 C6 119.4(8) . . ? C2 C1 C8 125.1(8) . . ? C6 C1 C8 115.5(8) . . ? O1 C2 C1 122.0(8) . . ? O1 C2 C3 119.2(8) . . ? C1 C2 C3 118.8(8) . . ? C4 C3 C2 121.6(9) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 121.2(9) . . ? C3 C4 H4 119.4 . . ? C5 C4 H4 119.4 . . ? C6 C5 C4 116.6(9) . . ? C6 C5 C7 123.7(10) . . ? C4 C5 C7 119.8(10) . . ? C5 C6 C1 122.6(9) . . ? C5 C6 H6 118.7 . . ? C1 C6 H6 118.7 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N1 C8 C1 125.7(8) . . ? N1 C8 H8 117.2 . . ? C1 C8 H8 117.2 . . ? O2 C9 N2 122.9(8) . . ? O2 C9 C10 120.8(8) . . ? N2 C9 C10 116.3(8) . . ? C11 C10 C15 120.0 . . ? C11 C10 C9 118.3(7) . . ? C15 C10 C9 121.5(7) . . ? C10 C11 C12 120.0 . . ? C10 C11 Br1' 125.2(7) . . ? C12 C11 Br1' 113.2(7) . . ? C13 C12 C11 120.0 . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C14 C13 C12 120.0 . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C15 120.0 . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C14 C15 C10 120.0 . . ? C14 C15 Br1 117.7(6) . . ? C10 C15 Br1 122.2(6) . . ? C21 C16 C17 116.9(8) . . ? C21 C16 C23 117.7(8) . . ? C17 C16 C23 125.4(8) . . ? O3 C17 C18 119.7(7) . . ? O3 C17 C16 121.1(8) . . ? C18 C17 C16 119.2(8) . . ? C17 C18 C19 121.9(8) . . ? C17 C18 H18 119.0 . . ? C19 C18 H18 119.0 . . ? C18 C19 C20 121.6(9) . . ? C18 C19 H19 119.2 . . ? C20 C19 H19 119.2 . . ? C21 C20 C19 116.6(8) . . ? C21 C20 C22 121.3(9) . . ? C19 C20 C22 122.1(9) . . ? C20 C21 C16 123.7(8) . . ? C20 C21 H21 118.2 . . ? C16 C21 H21 118.2 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N3 C23 C16 124.4(7) . . ? N3 C23 H23 117.8 . . ? C16 C23 H23 117.8 . . ? O4 C24 N4 120.9(8) . . ? O4 C24 C25 121.3(8) . . ? N4 C24 C25 117.8(8) . . ? C26 C25 C30 122.4(8) . . ? C26 C25 C24 121.8(8) . . ? C30 C25 C24 115.3(9) . . ? C25 C26 C27 118.2(9) . . ? C25 C26 Br2 118.2(7) . . ? C27 C26 Br2 123.0(9) . . ? C28 C27 C26 121.3(12) . . ? C28 C27 H27 119.4 . . ? C26 C27 H27 119.4 . . ? C27 C28 C29 121.7(13) . . ? C27 C28 H28 119.2 . . ? C29 C28 H28 119.2 . . ? C28 C29 C30 120.6(13) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C25 115.8(10) . . ? C29 C30 Br2' 125.6(11) . . ? C25 C30 Br2' 118.3(7) . . ? C32 C31 C36 118.9(8) . . ? C32 C31 C38 126.0(7) . . ? C36 C31 C38 115.1(8) . . ? O5 C32 C33 119.5(8) . . ? O5 C32 C31 122.2(7) . . ? C33 C32 C31 118.3(7) . . ? C32 C33 C34 121.3(9) . . ? C32 C33 H33 119.3 . . ? C34 C33 H33 119.3 . . ? C35 C34 C33 121.5(9) . . ? C35 C34 H34 119.3 . . ? C33 C34 H34 119.3 . . ? C36 C35 C34 117.7(8) . . ? C36 C35 C37 120.4(10) . . ? C34 C35 C37 121.8(9) . . ? C35 C36 C31 122.2(9) . . ? C35 C36 H36 118.9 . . ? C31 C36 H36 118.9 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N5 C38 C31 124.2(8) . . ? N5 C38 H38 117.9 . . ? C31 C38 H38 117.9 . . ? O6 C39 N6 119.9(8) . . ? O6 C39 C40 123.1(8) . . ? N6 C39 C40 117.0(9) . . ? C45 C40 C41 118.2(9) . . ? C45 C40 C39 120.3(9) . . ? C41 C40 C39 121.5(9) . . ? C42 C41 C40 121.4(10) . . ? C42 C41 Br3 113.9(9) . . ? C40 C41 Br3 124.7(8) . . ? C43 C42 C41 119.3(12) . . ? C43 C42 H42 120.3 . . ? C41 C42 H42 120.3 . . ? C42 C43 C44 121.0(13) . . ? C42 C43 H43 119.5 . . ? C44 C43 H43 119.5 . . ? C45 C44 C43 118.1(13) . . ? C45 C44 H44 120.9 . . ? C43 C44 H44 120.9 . . ? C44 C45 C40 121.8(11) . . ? C44 C45 H45 119.1 . . ? C40 C45 H45 119.1 . . ? C47 C46 C51 118.3(7) . . ? C47 C46 C53 125.3(7) . . ? C51 C46 C53 116.4(7) . . ? O7 C47 C48 119.2(8) . . ? O7 C47 C46 122.0(7) . . ? C48 C47 C46 118.8(7) . . ? C49 C48 C47 120.6(8) . . ? C49 C48 H48 119.7 . . ? C47 C48 H48 119.7 . . ? C48 C49 C50 122.2(8) . . ? C48 C49 H49 118.9 . . ? C50 C49 H49 118.9 . . ? C51 C50 C49 117.5(8) . . ? C51 C50 C52 119.0(9) . . ? C49 C50 C52 123.5(9) . . ? C50 C51 C46 122.3(8) . . ? C50 C51 H51 118.9 . . ? C46 C51 H51 118.9 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N7 C53 C46 124.0(8) . . ? N7 C53 H53 118.0 . . ? C46 C53 H53 118.0 . . ? O8 C54 N8 121.9(8) . . ? O8 C54 C55 121.7(7) . . ? N8 C54 C55 116.4(8) . . ? C56 C55 C60 118.5(8) . . ? C56 C55 C54 120.1(8) . . ? C60 C55 C54 121.4(8) . . ? C55 C56 C57 121.4(8) . . ? C55 C56 Br4 119.6(7) . . ? C57 C56 Br4 119.0(7) . . ? C58 C57 C56 119.2(9) . . ? C58 C57 H57 120.4 . . ? C56 C57 H57 120.4 . . ? C57 C58 C59 120.0(9) . . ? C57 C58 H58 120.0 . . ? C59 C58 H58 120.0 . . ? C60 C59 C58 120.1(9) . . ? C60 C59 H59 120.0 . . ? C58 C59 H59 120.0 . . ? C59 C60 C55 120.8(9) . . ? C59 C60 H60 119.6 . . ? C55 C60 H60 119.6 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2A O10 0.86 1.94 2.787(11) 166.2 . N2 H2A N9 0.86 2.69 3.409(16) 142.3 . N4 H4A O13 0.86 2.00 2.855(10) 170.3 4_665 N4 H4A O14 0.86 2.61 3.270(10) 134.9 4_665 N4 H4A N10 0.86 2.64 3.465(11) 161.5 4_665 N6 H6A O15 0.86 1.98 2.799(10) 159.1 . N8 H8A O12 0.86 1.96 2.793(9) 163.7 4_565 O1 H1A O5 0.93 1.63 2.458(7) 146.8 . O7 H7D O3 0.93 1.65 2.442(7) 140.8 . O15 H15B O11 0.85 2.23 2.896(14) 134.7 4_565 O15 H15B O9 0.85 2.36 3.185(15) 163.4 4_565 O15 H15B N9 0.85 2.62 3.433(18) 159.9 4_565 _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.861 _refine_diff_density_min -1.102 _refine_diff_density_rms 0.083