data_awk803_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H46 Br4 N8 O8 Zn2' _chemical_formula_weight 1289.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 8.7923(9) _cell_length_b 20.2250(22) _cell_length_c 14.3873(14) _cell_angle_alpha 90.00 _cell_angle_beta 106.642(7) _cell_angle_gamma 90.00 _cell_volume 2451.25(44) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4994 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 26.56 _exptl_crystal_description Needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.732 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1284 _exptl_absorpt_coefficient_mu 4.262 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_process_details ; SADABS Version 2008/1 Bruker-Nonius Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_special_details ; It should be noted that the esd's of the cell dimensions are probably too low; they should be multiplied by a factor of 2 to 10 ; _diffrn_ambient_temperature 100(2) _diffrn_measurement_specimen_suppport 'magnetic support whith 10 micron nylon fiber cryoloop' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'rotating anode X-ray tube' _diffrn_source_type 'Bruker-Nonius FR 591' _diffrn_source_power 50 _diffrn_source_current 70 _diffrn_source_size '3 mm x 0.3 mm fine focus' _diffrn_radiation_monochromator 'Multilayer Montel 200 mirrors' _diffrn_detector_type '4K CCD area detector APEX II' _diffrn_measurement_device_type 'Kappa 4-axis goniometer bruker-nonius' _diffrn_measurement_method ; Fullsphere data collection, phi and omega scans ; _diffrn_detector_area_resol_mean 512 _diffrn_reflns_number 22737 _diffrn_reflns_av_R_equivalents 0.0927 _diffrn_reflns_av_sigmaI/netI 0.0880 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 27.11 _reflns_number_total 5416 _reflns_number_gt 3578 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2009.1-0' _computing_cell_refinement 'Bruker APEX2 v2009.1-0' _computing_data_reduction 'Bruker SAINT V7.60A' _computing_structure_solution 'SIR2008' _computing_structure_refinement 'SHELXS-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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. One DMF molecule, coordinated to the zinc, is disordered over two positions with occupations ratio 83:17 ; _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^)+(0.0431P)^2^+1.1989P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5416 _refine_ls_number_parameters 326 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0893 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.1103 _refine_ls_wR_factor_gt 0.0941 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.013 _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 Br1 Br 0.39403(5) 0.91575(3) 0.34073(3) 0.03405(15) Uani 1 1 d . . . Br2 Br 0.90762(6) 0.74433(3) 0.44323(3) 0.03829(16) Uani 1 1 d . . . C1 C 0.5378(5) 0.9809(2) 0.2142(3) 0.0202(10) Uani 1 1 d . . . C2 C 0.4052(5) 0.9835(2) 0.2524(3) 0.0230(10) Uani 1 1 d . . . C3 C 0.2903(5) 1.0307(3) 0.2278(3) 0.0251(11) Uani 1 1 d . . . H3 H 0.2064 1.0307 0.2569 0.030 Uiso 1 1 calc R . . C4 C 0.2956(5) 1.0791(2) 0.1602(3) 0.0233(10) Uani 1 1 d . . . H4 H 0.2170 1.1125 0.1438 0.028 Uiso 1 1 calc R . . C5 C 0.4161(5) 1.0776(2) 0.1178(3) 0.0223(10) Uani 1 1 d . . . H5 H 0.4177 1.1095 0.0699 0.027 Uiso 1 1 calc R . . C6 C 0.5385(5) 1.0299(2) 0.1431(3) 0.0190(10) Uani 1 1 d . . . C7 C 0.6559(5) 1.0320(2) 0.0905(3) 0.0185(9) Uani 1 1 d . . . H7 H 0.6381 1.0619 0.0378 0.022 Uiso 1 1 calc R . . C8 C 0.8891(4) 1.0004(2) 0.0520(3) 0.0169(9) Uani 1 1 d . . . C9 C 0.8860(5) 1.0495(2) -0.0158(3) 0.0179(9) Uani 1 1 d . . . H9 H 0.8083 1.0833 -0.0261 0.021 Uiso 1 1 calc R . . C10 C 1.0054(5) 0.9503(2) 0.0682(3) 0.0165(9) Uani 1 1 d . . . C11 C 1.0777(5) 0.8477(2) 0.1460(3) 0.0212(10) Uani 1 1 d . . . H11 H 1.1391 0.8414 0.1023 0.025 Uiso 1 1 calc R . . C12 C 1.0802(5) 0.7959(2) 0.2137(3) 0.0220(10) Uani 1 1 d . . . C13 C 1.1732(6) 0.7404(3) 0.2082(3) 0.0324(12) Uani 1 1 d . . . H13 H 1.2294 0.7399 0.1610 0.039 Uiso 1 1 calc R . . C14 C 1.1859(6) 0.6870(3) 0.2685(3) 0.0377(13) Uani 1 1 d . . . H14 H 1.2487 0.6501 0.2626 0.045 Uiso 1 1 calc R . . C15 C 1.1041(6) 0.6880(3) 0.3394(3) 0.0345(13) Uani 1 1 d . . . H15 H 1.1115 0.6517 0.3821 0.041 Uiso 1 1 calc R . . C16 C 1.0138(5) 0.7418(3) 0.3462(3) 0.0257(11) Uani 1 1 d . . . C17 C 0.9929(5) 0.7977(2) 0.2834(3) 0.0220(10) Uani 1 1 d . . . N1 N 0.7825(4) 0.99658(19) 0.1092(2) 0.0166(8) Uani 1 1 d . . . N2 N 0.9998(4) 0.90213(19) 0.1387(2) 0.0183(8) Uani 1 1 d . . . O1 O 0.6451(3) 0.93641(16) 0.2448(2) 0.0219(7) Uani 1 1 d . . . O2 O 0.8996(4) 0.84422(17) 0.29171(19) 0.0268(7) Uani 1 1 d . . . O3 O 0.9910(3) 0.98833(17) 0.33188(19) 0.0247(7) Uani 1 1 d . . . Zn1 Zn 0.85351(5) 0.92933(3) 0.22241(3) 0.01808(14) Uani 1 1 d . A . N1S N 0.5453(4) 0.7509(2) 0.0954(3) 0.0332(10) Uani 1 1 d . . . C1S C 0.4854(7) 0.7230(3) -0.0015(4) 0.0467(15) Uani 1 1 d . . . H1S1 H 0.4144 0.6861 0.0000 0.070 Uiso 1 1 calc R . . H1S2 H 0.5743 0.7072 -0.0235 0.070 Uiso 1 1 calc R . . H1S3 H 0.4272 0.7568 -0.0462 0.070 Uiso 1 1 calc R . . C2S C 0.6527(8) 0.7099(4) 0.1675(5) 0.074(2) Uani 1 1 d . . . H2S1 H 0.6746 0.7310 0.2311 0.112 Uiso 1 1 calc R . . H2S2 H 0.7519 0.7044 0.1505 0.112 Uiso 1 1 calc R . . H2S3 H 0.6041 0.6667 0.1695 0.112 Uiso 1 1 calc R . . C3S C 0.4985(6) 0.8094(3) 0.1161(3) 0.0307(12) Uani 1 1 d . . . H3S H 0.5413 0.8254 0.1802 0.037 Uiso 1 1 calc R . . O1S O 0.4045(4) 0.8443(2) 0.0589(2) 0.0463(10) Uani 1 1 d . . . C2A C 0.852(3) 1.108(2) 0.481(2) 0.0420(18) Uani 0.168(4) 1 d P A 1 H2A1 H 0.7515 1.0837 0.4677 0.063 Uiso 0.168(4) 1 calc PR A 1 H2A2 H 0.8319 1.1522 0.4541 0.063 Uiso 0.168(4) 1 calc PR A 1 H2A3 H 0.9009 1.1103 0.5510 0.063 Uiso 0.168(4) 1 calc PR A 1 C3A C 0.905(3) 1.0268(16) 0.3725(17) 0.0255(13) Uani 0.168(4) 1 d P A 1 H3A H 0.7938 1.0195 0.3530 0.031 Uiso 0.168(4) 1 calc PR A 1 N1A N 0.957(2) 1.0734(14) 0.4364(15) 0.0291(12) Uani 0.168(4) 1 d P A 1 C1A C 1.122(4) 1.092(2) 0.462(2) 0.0413(19) Uani 0.168(4) 1 d P A 1 H1A1 H 1.1852 1.0531 0.4554 0.062 Uiso 0.168(4) 1 calc PR A 1 H1A2 H 1.1555 1.1070 0.5294 0.062 Uiso 0.168(4) 1 calc PR A 1 H1A3 H 1.1369 1.1268 0.4192 0.062 Uiso 0.168(4) 1 calc PR A 1 C2B C 1.2048(8) 1.0591(4) 0.4783(5) 0.0413(19) Uani 0.832(4) 1 d P A 2 H2B1 H 1.3000 1.0663 0.4575 0.062 Uiso 0.832(4) 1 calc PR A 2 H2B2 H 1.2206 1.0776 0.5431 0.062 Uiso 0.832(4) 1 calc PR A 2 H2B3 H 1.1142 1.0807 0.4327 0.062 Uiso 0.832(4) 1 calc PR A 2 N1B N 1.1744(5) 0.9892(3) 0.4804(3) 0.0291(12) Uani 0.832(4) 1 d P A 2 C3B C 1.0735(6) 0.9582(3) 0.4078(3) 0.0255(13) Uani 0.832(4) 1 d P A 2 H3B H 1.0618 0.9119 0.4120 0.031 Uiso 0.832(4) 1 calc PR A 2 C1B C 1.2710(7) 0.9504(4) 0.5619(4) 0.0420(18) Uani 0.832(4) 1 d P A 2 H1B1 H 1.2307 0.9051 0.5573 0.063 Uiso 0.832(4) 1 calc PR A 2 H1B2 H 1.2656 0.9701 0.6229 0.063 Uiso 0.832(4) 1 calc PR A 2 H1B3 H 1.3812 0.9500 0.5600 0.063 Uiso 0.832(4) 1 calc PR A 2 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 Br1 0.0328(3) 0.0391(4) 0.0332(3) 0.0108(2) 0.01417(19) -0.0034(2) Br2 0.0601(3) 0.0313(4) 0.0268(2) 0.0131(2) 0.0177(2) 0.0044(3) C1 0.023(2) 0.018(3) 0.0168(19) -0.0056(18) 0.0008(16) -0.0052(18) C2 0.027(2) 0.023(3) 0.0172(19) -0.0034(19) 0.0051(17) -0.007(2) C3 0.025(2) 0.030(3) 0.023(2) -0.007(2) 0.0096(18) -0.009(2) C4 0.028(2) 0.010(3) 0.031(2) -0.0042(19) 0.0065(18) 0.0006(18) C5 0.030(2) 0.011(3) 0.024(2) -0.0025(18) 0.0042(17) -0.0025(18) C6 0.021(2) 0.017(3) 0.0171(19) -0.0030(17) 0.0022(16) -0.0016(17) C7 0.027(2) 0.014(3) 0.0115(18) -0.0011(16) 0.0014(16) -0.0030(18) C8 0.022(2) 0.016(3) 0.0113(17) -0.0054(17) 0.0020(15) -0.0044(17) C9 0.025(2) 0.013(3) 0.0151(18) -0.0012(17) 0.0045(16) 0.0040(17) C10 0.025(2) 0.010(3) 0.0122(18) 0.0003(16) 0.0028(16) -0.0017(17) C11 0.029(2) 0.015(3) 0.020(2) 0.0007(18) 0.0071(17) 0.0007(19) C12 0.032(2) 0.013(3) 0.021(2) 0.0016(18) 0.0063(17) -0.0002(19) C13 0.041(3) 0.028(4) 0.029(2) 0.010(2) 0.011(2) 0.005(2) C14 0.051(3) 0.030(4) 0.032(3) 0.011(2) 0.011(2) 0.015(2) C15 0.044(3) 0.026(4) 0.029(2) 0.016(2) 0.003(2) 0.005(2) C16 0.036(2) 0.021(3) 0.0183(19) 0.0039(19) 0.0047(18) -0.003(2) C17 0.027(2) 0.019(3) 0.016(2) 0.0014(18) 0.0004(17) -0.0002(19) N1 0.0202(17) 0.016(2) 0.0133(16) -0.0014(14) 0.0039(13) -0.0008(15) N2 0.0246(18) 0.016(2) 0.0136(16) -0.0002(14) 0.0036(13) -0.0003(15) O1 0.0237(15) 0.021(2) 0.0207(14) 0.0038(13) 0.0062(12) -0.0022(13) O2 0.0403(18) 0.021(2) 0.0215(15) 0.0039(14) 0.0131(13) 0.0028(15) O3 0.0251(15) 0.031(2) 0.0191(14) -0.0047(14) 0.0076(12) -0.0070(14) Zn1 0.0264(3) 0.0137(3) 0.0142(2) 0.0011(2) 0.00589(18) -0.0003(2) N1S 0.029(2) 0.020(3) 0.041(2) 0.0005(19) -0.0057(17) 0.0028(17) C1S 0.054(3) 0.040(4) 0.044(3) -0.010(3) 0.010(3) 0.005(3) C2S 0.079(5) 0.039(5) 0.071(4) 0.004(4) -0.032(4) 0.014(4) C3S 0.039(3) 0.020(3) 0.032(2) 0.003(2) 0.009(2) 0.001(2) O1S 0.060(2) 0.037(3) 0.042(2) 0.0152(19) 0.0145(18) 0.022(2) C2A 0.032(3) 0.066(6) 0.024(3) -0.017(3) 0.002(2) 0.012(3) C3A 0.020(2) 0.035(4) 0.021(2) -0.005(2) 0.007(2) 0.002(2) N1A 0.019(2) 0.045(4) 0.021(2) -0.015(2) 0.0031(17) -0.001(2) C1A 0.035(4) 0.056(6) 0.035(3) -0.019(3) 0.013(3) -0.021(3) C2B 0.035(4) 0.056(6) 0.035(3) -0.019(3) 0.013(3) -0.021(3) N1B 0.019(2) 0.045(4) 0.021(2) -0.015(2) 0.0031(17) -0.001(2) C3B 0.020(2) 0.035(4) 0.021(2) -0.005(2) 0.007(2) 0.002(2) C1B 0.032(3) 0.066(6) 0.024(3) -0.017(3) 0.002(2) 0.012(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 Br1 C2 1.890(4) . ? Br2 C16 1.889(5) . ? C1 O1 1.291(5) . ? C1 C2 1.429(6) . ? C1 C6 1.429(6) . ? C2 C3 1.366(7) . ? C3 C4 1.393(6) . ? C4 C5 1.370(6) . ? C5 C6 1.418(6) . ? C6 C7 1.449(6) . ? C7 N1 1.289(5) . ? C8 C9 1.390(6) . ? C8 C10 1.415(6) . ? C8 N1 1.420(5) . ? C9 C10 1.380(6) 3_775 ? C10 C9 1.380(6) 3_775 ? C10 N2 1.417(5) . ? C11 N2 1.290(6) . ? C11 C12 1.431(6) . ? C12 C13 1.409(7) . ? C12 C17 1.431(6) . ? C13 C14 1.375(7) . ? C14 C15 1.410(7) . ? C15 C16 1.371(7) . ? C16 C17 1.432(6) . ? C17 O2 1.280(5) . ? N1 Zn1 2.076(3) . ? N2 Zn1 2.072(3) . ? O1 Zn1 1.955(3) . ? O2 Zn1 1.972(3) . ? O3 C3B 1.282(6) . ? O3 C3A 1.34(3) . ? O3 Zn1 2.068(3) . ? N1S C3S 1.321(6) . ? N1S C2S 1.450(7) . ? N1S C1S 1.460(6) . ? C3S O1S 1.215(6) . ? C2A N1A 1.45(4) . ? C3A N1A 1.31(4) . ? N1A C1A 1.44(4) . ? C2B N1B 1.446(9) . ? N1B C3B 1.322(6) . ? N1B C1B 1.468(8) . ? 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 O1 C1 C2 119.6(4) . . ? O1 C1 C6 125.3(4) . . ? C2 C1 C6 115.1(4) . . ? C3 C2 C1 123.6(4) . . ? C3 C2 Br1 120.4(3) . . ? C1 C2 Br1 116.0(4) . . ? C2 C3 C4 120.3(4) . . ? C5 C4 C3 118.9(4) . . ? C4 C5 C6 122.1(4) . . ? C5 C6 C1 120.0(4) . . ? C5 C6 C7 116.8(4) . . ? C1 C6 C7 123.2(4) . . ? N1 C7 C6 125.4(4) . . ? C9 C8 C10 119.9(4) . . ? C9 C8 N1 124.4(4) . . ? C10 C8 N1 115.7(4) . . ? C10 C9 C8 120.6(4) 3_775 . ? C9 C10 C8 119.5(4) 3_775 . ? C9 C10 N2 124.4(4) 3_775 . ? C8 C10 N2 116.2(4) . . ? N2 C11 C12 126.0(4) . . ? C13 C12 C11 116.4(4) . . ? C13 C12 C17 119.9(4) . . ? C11 C12 C17 123.7(4) . . ? C14 C13 C12 122.6(5) . . ? C13 C14 C15 118.8(5) . . ? C16 C15 C14 119.4(5) . . ? C15 C16 C17 124.0(4) . . ? C15 C16 Br2 119.6(4) . . ? C17 C16 Br2 116.4(4) . . ? O2 C17 C12 125.1(4) . . ? O2 C17 C16 119.7(4) . . ? C12 C17 C16 115.2(4) . . ? C7 N1 C8 121.7(4) . . ? C7 N1 Zn1 125.2(3) . . ? C8 N1 Zn1 113.1(3) . . ? C11 N2 C10 121.4(4) . . ? C11 N2 Zn1 125.8(3) . . ? C10 N2 Zn1 112.8(3) . . ? C1 O1 Zn1 128.6(3) . . ? C17 O2 Zn1 129.9(3) . . ? C3B O3 C3A 99.2(11) . . ? C3B O3 Zn1 116.0(4) . . ? C3A O3 Zn1 113.0(11) . . ? O1 Zn1 O2 92.70(13) . . ? O1 Zn1 O3 101.68(12) . . ? O2 Zn1 O3 97.45(13) . . ? O1 Zn1 N2 151.99(12) . . ? O2 Zn1 N2 89.40(14) . . ? O3 Zn1 N2 105.74(12) . . ? O1 Zn1 N1 89.78(12) . . ? O2 Zn1 N1 160.14(13) . . ? O3 Zn1 N1 101.34(13) . . ? N2 Zn1 N1 79.39(14) . . ? C3S N1S C2S 122.4(5) . . ? C3S N1S C1S 121.1(4) . . ? C2S N1S C1S 116.5(5) . . ? O1S C3S N1S 124.5(5) . . ? N1A C3A O3 127(2) . . ? C3A N1A C1A 119(2) . . ? C3A N1A C2A 121(2) . . ? C1A N1A C2A 119(3) . . ? C3B N1B C2B 122.5(5) . . ? C3B N1B C1B 118.8(6) . . ? C2B N1B C1B 118.4(5) . . ? O3 C3B N1B 122.4(6) . . ? 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 O1 C1 C2 C3 176.7(4) . . . . ? C6 C1 C2 C3 -3.3(6) . . . . ? O1 C1 C2 Br1 -3.9(5) . . . . ? C6 C1 C2 Br1 176.1(3) . . . . ? C1 C2 C3 C4 1.8(7) . . . . ? Br1 C2 C3 C4 -177.7(3) . . . . ? C2 C3 C4 C5 1.2(6) . . . . ? C3 C4 C5 C6 -2.3(6) . . . . ? C4 C5 C6 C1 0.6(6) . . . . ? C4 C5 C6 C7 177.8(4) . . . . ? O1 C1 C6 C5 -177.9(4) . . . . ? C2 C1 C6 C5 2.1(6) . . . . ? O1 C1 C6 C7 5.1(7) . . . . ? C2 C1 C6 C7 -174.9(4) . . . . ? C5 C6 C7 N1 173.5(4) . . . . ? C1 C6 C7 N1 -9.4(7) . . . . ? C10 C8 C9 C10 0.5(6) . . . 3_775 ? N1 C8 C9 C10 179.8(4) . . . 3_775 ? C9 C8 C10 C9 -0.5(6) . . . 3_775 ? N1 C8 C10 C9 -179.9(3) . . . 3_775 ? C9 C8 C10 N2 -180.0(3) . . . . ? N1 C8 C10 N2 0.7(5) . . . . ? N2 C11 C12 C13 179.6(4) . . . . ? N2 C11 C12 C17 0.7(7) . . . . ? C11 C12 C13 C14 -179.7(4) . . . . ? C17 C12 C13 C14 -0.7(7) . . . . ? C12 C13 C14 C15 -0.7(8) . . . . ? C13 C14 C15 C16 0.3(7) . . . . ? C14 C15 C16 C17 1.6(7) . . . . ? C14 C15 C16 Br2 -178.5(4) . . . . ? C13 C12 C17 O2 -176.7(4) . . . . ? C11 C12 C17 O2 2.2(7) . . . . ? C13 C12 C17 C16 2.4(6) . . . . ? C11 C12 C17 C16 -178.7(4) . . . . ? C15 C16 C17 O2 176.3(4) . . . . ? Br2 C16 C17 O2 -3.6(5) . . . . ? C15 C16 C17 C12 -2.9(6) . . . . ? Br2 C16 C17 C12 177.2(3) . . . . ? C6 C7 N1 C8 178.1(4) . . . . ? C6 C7 N1 Zn1 -1.9(6) . . . . ? C9 C8 N1 C7 12.7(6) . . . . ? C10 C8 N1 C7 -168.0(4) . . . . ? C9 C8 N1 Zn1 -167.3(3) . . . . ? C10 C8 N1 Zn1 12.0(4) . . . . ? C12 C11 N2 C10 -179.8(4) . . . . ? C12 C11 N2 Zn1 -0.9(6) . . . . ? C9 C10 N2 C11 -13.4(6) 3_775 . . . ? C8 C10 N2 C11 166.0(4) . . . . ? C9 C10 N2 Zn1 167.6(3) 3_775 . . . ? C8 C10 N2 Zn1 -13.0(4) . . . . ? C2 C1 O1 Zn1 -169.2(3) . . . . ? C6 C1 O1 Zn1 10.8(6) . . . . ? C12 C17 O2 Zn1 -4.6(6) . . . . ? C16 C17 O2 Zn1 176.3(3) . . . . ? C1 O1 Zn1 O2 -176.3(3) . . . . ? C1 O1 Zn1 O3 85.5(3) . . . . ? C1 O1 Zn1 N2 -82.5(5) . . . . ? C1 O1 Zn1 N1 -16.0(3) . . . . ? C17 O2 Zn1 O1 155.4(4) . . . . ? C17 O2 Zn1 O3 -102.4(4) . . . . ? C17 O2 Zn1 N2 3.4(4) . . . . ? C17 O2 Zn1 N1 58.6(6) . . . . ? C3B O3 Zn1 O1 98.8(3) . . . . ? C3A O3 Zn1 O1 -14.8(14) . . . . ? C3B O3 Zn1 O2 4.5(3) . . . . ? C3A O3 Zn1 O2 -109.1(14) . . . . ? C3B O3 Zn1 N2 -87.0(3) . . . . ? C3A O3 Zn1 N2 159.4(14) . . . . ? C3B O3 Zn1 N1 -169.1(3) . . . . ? C3A O3 Zn1 N1 77.4(14) . . . . ? C11 N2 Zn1 O1 -95.3(4) . . . . ? C10 N2 Zn1 O1 83.7(4) . . . . ? C11 N2 Zn1 O2 -0.7(3) . . . . ? C10 N2 Zn1 O2 178.3(3) . . . . ? C11 N2 Zn1 O3 96.9(4) . . . . ? C10 N2 Zn1 O3 -84.1(3) . . . . ? C11 N2 Zn1 N1 -164.2(4) . . . . ? C10 N2 Zn1 N1 14.8(3) . . . . ? C7 N1 Zn1 O1 11.5(3) . . . . ? C8 N1 Zn1 O1 -168.5(3) . . . . ? C7 N1 Zn1 O2 108.8(5) . . . . ? C8 N1 Zn1 O2 -71.2(5) . . . . ? C7 N1 Zn1 O3 -90.4(3) . . . . ? C8 N1 Zn1 O3 89.6(3) . . . . ? C7 N1 Zn1 N2 165.5(4) . . . . ? C8 N1 Zn1 N2 -14.5(3) . . . . ? C2S N1S C3S O1S -177.3(6) . . . . ? C1S N1S C3S O1S 0.2(8) . . . . ? C3B O3 C3A N1A 64(3) . . . . ? Zn1 O3 C3A N1A -173(2) . . . . ? O3 C3A N1A C1A 6(5) . . . . ? O3 C3A N1A C2A -175(3) . . . . ? C3A O3 C3B N1B -63.3(14) . . . . ? Zn1 O3 C3B N1B 175.4(4) . . . . ? C2B N1B C3B O3 -2.8(8) . . . . ? C1B N1B C3B O3 -176.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.11 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.321 _refine_diff_density_min -0.710 _refine_diff_density_rms 0.126