#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:06:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178885 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/14/4111482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4111482
loop_
_publ_author_name
'Bun Yeoul Lee'
'Heon Yong Kwon'
'Su Yeon Lee'
'Sung Jae Na'
'Song-i Han'
'Hoseop Yun'
'Hyosun Lee'
'Young-Whan Park'
_publ_section_title
;
 Bimetallic Anilido-Aldimine Zinc Complexes for Epoxide/CO2
 Copolymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3031
_journal_page_last               3037
_journal_paper_doi               10.1021/ja0435135
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C68 H83 N4 O4.5 S2 Zn2'
_chemical_formula_weight         1223.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.4620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4623(10)
_cell_length_b                   12.9181(3)
_cell_length_c                   24.3219(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6756.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65938
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.012
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         15472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          8.347
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                8743
_reflns_number_total             15472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0435135si20041104_113906.cif
_cod_data_source_block           34
_cod_database_code               4111482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, -y, z'
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
C1 C -0.0898(2) 0.2292(4) 0.3862(2) 0.0279(10) Uani 1 1 d .
C2 C -0.0310(2) 0.2480(4) 0.4374(2) 0.0342(12) Uani 1 1 d .
C3 C -0.0133(3) 0.3506(5) 0.4543(3) 0.0552(17) Uani 1 1 d .
H3 H 0.0258 0.3652 0.4874 0.07(2) Uiso 1 1 calc R
C4 C -0.0534(4) 0.4313(5) 0.4223(3) 0.0601(19) Uani 1 1 d .
H4 H -0.0406 0.4995 0.4335 0.12(3) Uiso 1 1 calc R
C5 C -0.1118(3) 0.4112(5) 0.3742(3) 0.0499(15) Uani 1 1 d .
H5 H -0.1387 0.4659 0.3542 0.09(3) Uiso 1 1 calc R
C6 C -0.1313(2) 0.3102(4) 0.3550(2) 0.0340(11) Uani 1 1 d .
C7 C -0.1466(2) 0.0685(4) 0.3699(2) 0.0236(10) Uani 1 1 d .
C8 C -0.1687(2) 0.1008(4) 0.4124(2) 0.0305(11) Uani 1 1 d .
H8 H -0.1534 0.1618 0.4349 0.018(11) Uiso 1 1 calc R
C9 C -0.2109(2) 0.0453(4) 0.4205(2) 0.0357(12) Uani 1 1 d .
H9 H -0.2235 0.0688 0.4489 0.044(16) Uiso 1 1 calc R
C10 C -0.2366(2) -0.0467(4) 0.3877(2) 0.0360(12) Uani 1 1 d .
H10 H -0.2664 -0.0834 0.3932 0.040(15) Uiso 1 1 calc R
C11 C -0.2164(2) -0.0802(4) 0.3476(2) 0.0290(11) Uani 1 1 d .
H11 H -0.2326 -0.1416 0.3259 0.013(11) Uiso 1 1 calc R
C12 C -0.1716(2) -0.0259(4) 0.3371(2) 0.0233(9) Uani 1 1 d .
C13 C -0.1208(2) -0.0957(4) 0.2202(2) 0.0286(11) Uani 1 1 d .
C14 C -0.0821(2) -0.1810(4) 0.2322(3) 0.0380(13) Uani 1 1 d .
C15 C -0.0844(3) -0.2342(5) 0.1803(3) 0.0480(16) Uani 1 1 d .
H15 H -0.0594 -0.2922 0.1872 0.043(16) Uiso 1 1 calc R
C16 C -0.1231(3) -0.2015(5) 0.1193(3) 0.0457(16) Uani 1 1 d .
C17 C -0.1594(3) -0.1154(5) 0.1100(3) 0.0409(14) Uani 1 1 d .
H17 H -0.1844 -0.0925 0.0693 0.025(13) Uiso 1 1 calc R
C18 C -0.1603(3) -0.0610(4) 0.1587(2) 0.0352(12) Uani 1 1 d .
C19 C -0.1238(3) -0.2598(5) 0.0662(3) 0.0486(16) Uani 1 1 d .
C20 C -0.1641(4) -0.3423(7) 0.0390(4) 0.098(4) Uani 1 1 d .
H20 H -0.1905 -0.3621 0.0547 2.0(15) Uiso 1 1 calc R
C21 C -0.1656(3) -0.3959(6) -0.0111(3) 0.068(2) Uani 1 1 d .
H21 H -0.1938 -0.4495 -0.0297 0.08(2) Uiso 1 1 calc R
C22 C -0.1251(2) -0.3693(4) -0.0331(2) 0.0361(12) Uani 1 1 d .
H22 H -0.1253 -0.4057 -0.0662 0.042(16) Uiso 1 1 calc R
C23 C -0.0845(2) -0.2886(4) -0.0059(2) 0.0347(12) Uani 1 1 d .
H23 H -0.0575 -0.2707 -0.0213 0.030(13) Uiso 1 1 calc R
C24 C -0.0824(2) -0.2330(4) 0.0441(2) 0.0274(10) Uani 1 1 d .
C25 C -0.0393(2) -0.1440(4) 0.0732(2) 0.0266(10) Uani 1 1 d .
C26 C -0.0551(2) -0.0457(4) 0.0489(2) 0.0336(12) Uani 1 1 d .
H26 H -0.0924 -0.0358 0.0124 0.030(14) Uiso 1 1 calc R
C27 C -0.0173(2) 0.0393(4) 0.0772(2) 0.0341(11) Uani 1 1 d .
C28 C 0.0394(2) 0.0221(4) 0.1317(2) 0.0258(10) Uani 1 1 d .
C29 C 0.0571(2) -0.0763(4) 0.1570(2) 0.0305(11) Uani 1 1 d .
C30 C 0.0169(2) -0.1578(4) 0.1270(2) 0.0342(12) Uani 1 1 d .
H30 H 0.0281 -0.2241 0.1437 0.024(12) Uiso 1 1 calc R
C31 C 0.1681(2) 0.2103(3) 0.1727(2) 0.0227(9) Uani 1 1 d .
C32 C 0.2130(2) 0.2080(4) 0.1515(2) 0.0276(10) Uani 1 1 d .
H32 H 0.2112 0.1541 0.1253 0.017(11) Uiso 1 1 calc R
C33 C 0.2584(2) 0.2803(4) 0.1673(2) 0.0320(11) Uani 1 1 d .
H33 H 0.2880 0.2751 0.1538 0.008(10) Uiso 1 1 calc R
C34 C 0.2590(2) 0.3637(4) 0.2051(3) 0.0343(12) Uani 1 1 d .
H34 H 0.2891 0.4149 0.2160 0.022(12) Uiso 1 1 calc R
C35 C 0.2163(2) 0.3705(4) 0.2260(2) 0.0317(11) Uani 1 1 d .
H35 H 0.2176 0.4277 0.2498 0.029(13) Uiso 1 1 calc R
C36 C 0.1700(2) 0.2942(3) 0.2129(2) 0.0239(10) Uani 1 1 d .
C37 C 0.1241(2) 0.3979(4) 0.2617(2) 0.0295(11) Uani 1 1 d .
C38 C 0.0870(2) 0.4781(4) 0.2222(3) 0.0345(12) Uani 1 1 d .
C39 C 0.0803(3) 0.5675(4) 0.2498(3) 0.0432(14) Uani 1 1 d .
H39 H 0.0556 0.6210 0.2247 0.041(16) Uiso 1 1 calc R
C40 C 0.1095(3) 0.5785(5) 0.3135(3) 0.0500(16) Uani 1 1 d .
H40 H 0.1040 0.6389 0.3310 0.10(3) Uiso 1 1 calc R
C41 C 0.1468(3) 0.5015(5) 0.3516(3) 0.0451(14) Uani 1 1 d .
H41 H 0.1671 0.5112 0.3947 0.08(2) Uiso 1 1 calc R
C42 C 0.1546(2) 0.4096(4) 0.3270(2) 0.0340(12) Uani 1 1 d .
C43 C 0.0122(2) 0.1605(5) 0.4751(2) 0.0410(13) Uani 1 1 d .
H43 H 0.0000 0.0985 0.4486 0.030(14) Uiso 1 1 calc R
C44 C 0.0032(3) 0.1375(6) 0.5315(3) 0.0624(19) Uani 1 1 d .
H44A H 0.0300 0.0816 0.5551 0.10(3) Uiso 1 1 calc R
H44B H -0.0393 0.1183 0.5177 0.08(2) Uiso 1 1 calc R
H44C H 0.0131 0.1980 0.5574 0.11(3) Uiso 1 1 calc R
C45 C 0.0804(3) 0.1818(8) 0.4953(4) 0.074(2) Uani 1 1 d .
H45A H 0.1050 0.1234 0.5181 0.06(2) Uiso 1 1 calc R
H45B H 0.0936 0.2421 0.5216 0.10(3) Uiso 1 1 calc R
H45C H 0.0854 0.1934 0.4590 0.054(19) Uiso 1 1 calc R
C46 C -0.1964(2) 0.2922(4) 0.3010(3) 0.0380(12) Uani 1 1 d .
H46 H -0.2017 0.2174 0.2936 0.030(13) Uiso 1 1 calc R
C47 C -0.2471(3) 0.3292(6) 0.3162(3) 0.0603(19) Uani 1 1 d .
H47A H -0.2872 0.3159 0.2812 0.09(3) Uiso 1 1 calc R
H47B H -0.2424 0.4021 0.3248 0.08(3) Uiso 1 1 calc R
H47C H -0.2434 0.2928 0.3522 0.058(19) Uiso 1 1 calc R
C48 C -0.2048(3) 0.3430(6) 0.2407(3) 0.0543(17) Uani 1 1 d .
H48A H -0.2461 0.3300 0.2077 0.10(3) Uiso 1 1 calc R
H48B H -0.1751 0.3147 0.2295 0.044(16) Uiso 1 1 calc R
H48C H -0.1984 0.4163 0.2469 0.08(2) Uiso 1 1 calc R
C49 C 0.1965(3) 0.3245(4) 0.3704(2) 0.0382(12) Uani 1 1 d .
H49 H 0.1926 0.2636 0.3448 0.07(2) Uiso 1 1 calc R
C50 C 0.2648(3) 0.3599(6) 0.4019(3) 0.0588(18) Uani 1 1 d .
H50A H 0.2908 0.3059 0.4288 0.08(2) Uiso 1 1 calc R
H50B H 0.2695 0.4211 0.4262 0.11(3) Uiso 1 1 calc R
H50C H 0.2767 0.3748 0.3704 0.07(2) Uiso 1 1 calc R
C51 C 0.1769(3) 0.2933(6) 0.4188(3) 0.0538(17) Uani 1 1 d .
H51A H 0.2039 0.2394 0.4449 0.053(18) Uiso 1 1 calc R
H51B H 0.1348 0.2685 0.3979 0.059(19) Uiso 1 1 calc R
H51C H 0.1797 0.3521 0.4441 0.045(17) Uiso 1 1 calc R
C52 C 0.0564(3) 0.4697(5) 0.1511(3) 0.0449(14) Uani 1 1 d .
H52 H 0.0665 0.4017 0.1404 0.038(15) Uiso 1 1 calc R
C53 C 0.0805(4) 0.5522(5) 0.1241(3) 0.0589(18) Uani 1 1 d .
H53A H 0.0609 0.5448 0.0795 0.058(19) Uiso 1 1 calc R
H53B H 0.1247 0.5449 0.1413 0.09(3) Uiso 1 1 calc R
H53C H 0.0712 0.6193 0.1345 0.07(2) Uiso 1 1 calc R
C54 C -0.0141(3) 0.4786(7) 0.1222(3) 0.074(2) Uani 1 1 d .
H54A H -0.0325 0.4728 0.0776 0.051(17) Uiso 1 1 calc R
H54B H -0.0247 0.5445 0.1329 0.11(4) Uiso 1 1 calc R
H54C H -0.0295 0.4242 0.1380 0.09(3) Uiso 1 1 calc R
C55 C 0.1186(3) -0.0963(5) 0.2149(3) 0.0506(16) Uani 1 1 d .
H55A H 0.1136 -0.1525 0.2385 0.060(19) Uiso 1 1 calc R
H55B H 0.1307 -0.0350 0.2411 0.11(3) Uiso 1 1 calc R
C56 C 0.1701(3) -0.1240(7) 0.1984(4) 0.077(2) Uani 1 1 d .
H56A H 0.2083 -0.1353 0.2362 0.07(2) Uiso 1 1 calc R
H56B H 0.1753 -0.0682 0.1753 0.11(3) Uiso 1 1 calc R
H56C H 0.1587 -0.1858 0.1735 0.05(2) Uiso 1 1 calc R
C57 C -0.0364(3) 0.1484(5) 0.0515(4) 0.064(2) Uani 1 1 d .
H57A H -0.0208 0.1943 0.0873 0.40(14) Uiso 1 1 calc R
H57B H -0.0134 0.1647 0.0292 2.0(15) Uiso 1 1 calc R
C58 C -0.0899(6) 0.1737(9) 0.0174(10) 0.40(2) Uani 1 1 d .
H58A H -0.0921 0.2475 0.0120 0.25(7) Uiso 1 1 calc R
H58B H -0.1152 0.1530 0.0358 2.0(15) Uiso 1 1 calc R
H58C H -0.1046 0.1407 -0.0225 0.004(10) Uiso 1 1 calc R
C59 C -0.0395(3) -0.2201(5) 0.2978(3) 0.0474(15) Uani 1 1 d .
H59A H -0.0321 -0.1647 0.3275 0.052(17) Uiso 1 1 calc R
H59B H 0.0002 -0.2394 0.3009 0.064(19) Uiso 1 1 calc R
C60 C -0.0672(4) -0.3153(6) 0.3156(4) 0.076(2) Uani 1 1 d .
H60A H -0.0390 -0.3367 0.3575 0.13(4) Uiso 1 1 calc R
H60B H -0.0734 -0.3712 0.2872 0.08(2) Uiso 1 1 calc R
H60C H -0.1064 -0.2965 0.3129 0.11(4) Uiso 1 1 calc R
C61 C -0.2012(3) 0.0298(5) 0.1491(3) 0.0435(14) Uani 1 1 d .
H61A H -0.1753 0.0886 0.1711 0.038(15) Uiso 1 1 calc R
H61B H -0.2275 0.0149 0.1679 0.059(19) Uiso 1 1 calc R
C62 C -0.2417(4) 0.0600(7) 0.0826(3) 0.078(2) Uani 1 1 d .
H62A H -0.2658 0.1198 0.0809 0.09(3) Uiso 1 1 calc R
H62B H -0.2691 0.0037 0.0606 0.16(5) Uiso 1 1 calc R
H62C H -0.2163 0.0758 0.0634 0.21(6) Uiso 1 1 calc R
C63 C 0.1147(3) -0.0474(5) 0.3746(3) 0.0521(17) Uani 1 1 d .
H63A H 0.0974 -0.1068 0.3845 0.06(2) Uiso 1 1 calc R
H63B H 0.1341 -0.0031 0.4105 0.027(14) Uiso 1 1 calc R
H63C H 0.1451 -0.0695 0.3627 0.07(2) Uiso 1 1 calc R
C64 C -0.0065(3) 0.3103(7) 0.2919(4) 0.111(4) Uani 1 1 d .
H64A H -0.0268 0.3379 0.3142 0.058(19) Uiso 1 1 calc R
H64B H 0.0204 0.3619 0.2893 0.08(2) Uiso 1 1 calc R
H64C H 0.0175 0.2507 0.3137 0.17(4) Uiso 1 1 calc R
C65 C -0.1590(2) -0.0713(4) 0.2906(2) 0.0250(10) Uani 1 1 d .
H65 H -0.1810 -0.1313 0.2718 0.029(13) Uiso 1 1 calc R
C66 C 0.1225(2) 0.1303(4) 0.1492(2) 0.0252(10) Uani 1 1 d .
H66 H 0.1243 0.0872 0.1195 0.026(13) Uiso 1 1 calc R
S67 S -0.05540(7) 0.27900(12) 0.22612(7) 0.0438(4) Uani 1 1 d .
S68 S 0.05448(5) 0.02141(10) 0.31168(6) 0.0312(3) Uani 1 1 d .
O69 O -0.01279(16) 0.2396(3) 0.20254(17) 0.0407(9) Uani 1 1 d .
O70 O 0.09249(15) 0.1090(3) 0.30549(16) 0.0334(8) Uani 1 1 d .
O71 O -0.08524(17) 0.1918(3) 0.24230(18) 0.0422(9) Uani 1 1 d .
O72 O 0.01954(15) 0.0611(3) 0.34489(16) 0.0367(9) Uani 1 1 d .
N73 N 0.07919(18) 0.1091(3) 0.16336(18) 0.0256(9) Uani 1 1 d .
N74 N 0.12794(17) 0.3010(3) 0.23436(17) 0.0240(8) Uani 1 1 d .
N75 N -0.12062(17) -0.0390(3) 0.27115(17) 0.0253(8) Uani 1 1 d .
N76 N -0.10493(17) 0.1260(3) 0.36113(17) 0.0236(8) Uani 1 1 d .
Zn77 Zn 0.07135(2) 0.19155(4) 0.22886(3) 0.02582(16) Uani 1 1 d .
Zn78 Zn -0.07039(2) 0.08799(4) 0.30690(2) 0.02505(16) Uani 1 1 d .
C79 C 0.3003(6) 0.6848(10) 0.5047(6) 0.121(5) Uani 1 1 d .
H79A H 0.3157 0.7270 0.5421 0.10(3) Uiso 1 1 calc R
H79B H 0.2852 0.7315 0.4692 0.17(5) Uiso 1 1 calc R
C80 C 0.3520(8) 0.6274(10) 0.5070(7) 0.140(5) Uani 1 1 d .
H80C H 0.3839 0.6748 0.5109 0.11(4) Uiso 1 1 calc R
H80D H 0.3382 0.5878 0.4694 2.0(18) Uiso 1 1 calc R
H80E H 0.3683 0.5817 0.5424 0.24(8) Uiso 1 1 calc R
O81 O 0.2500 0.6274(8) 0.5000 0.124(4) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C2 C1 C6 121.5(5) .
C2 C1 N76 119.0(4) .
C6 C1 N76 119.1(4) .
C3 C2 C1 117.9(5) .
C3 C2 C43 120.1(5) .
C1 C2 C43 122.0(5) .
C4 C3 C2 120.8(6) .
C5 C4 C3 120.3(6) .
C4 C5 C6 121.1(6) .
C5 C6 C1 118.2(5) .
C5 C6 C46 118.9(5) .
C1 C6 C46 122.9(5) .
N76 C7 C12 122.3(4) .
N76 C7 C8 121.4(4) .
C12 C7 C8 116.3(4) .
C9 C8 C7 121.8(5) .
C8 C9 C10 122.3(5) .
C11 C10 C9 117.5(5) .
C10 C11 C12 123.1(5) .
C11 C12 C7 119.0(4) .
C11 C12 C65 114.4(4) .
C7 C12 C65 126.5(4) .
C14 C13 C18 121.8(5) .
C14 C13 N75 120.1(4) .
C18 C13 N75 118.0(4) .
C13 C14 C15 117.7(5) .
C13 C14 C59 122.8(5) .
C15 C14 C59 119.4(5) .
C16 C15 C14 121.4(6) .
C17 C16 C15 118.6(5) .
C17 C16 C19 121.9(6) .
C15 C16 C19 119.5(6) .
C16 C17 C18 122.9(6) .
C17 C18 C13 117.5(5) .
C17 C18 C61 123.3(5) .
C13 C18 C61 119.2(4) .
C20 C19 C24 119.3(5) .
C20 C19 C16 120.8(5) .
C24 C19 C16 119.9(5) .
C21 C20 C19 121.1(6) .
C22 C21 C20 119.7(5) .
C23 C22 C21 119.5(5) .
C22 C23 C24 122.0(5) .
C23 C24 C19 118.4(4) .
C23 C24 C25 122.4(4) .
C19 C24 C25 119.2(4) .
C26 C25 C30 118.2(5) .
C26 C25 C24 121.2(4) .
C30 C25 C24 120.5(5) .
C25 C26 C27 122.2(5) .
C26 C27 C28 117.9(5) .
C26 C27 C57 121.7(5) .
C28 C27 C57 120.4(5) .
C29 C28 C27 121.4(4) .
C29 C28 N73 119.1(4) .
C27 C28 N73 119.4(4) .
C30 C29 C28 117.9(5) .
C30 C29 C55 120.1(5) .
C28 C29 C55 122.0(5) .
C29 C30 C25 122.3(5) .
C32 C31 C66 115.6(4) .
C32 C31 C36 118.8(4) .
C66 C31 C36 125.5(4) .
C33 C32 C31 123.4(5) .
C32 C33 C34 117.7(4) .
C35 C34 C33 121.2(5) .
C34 C35 C36 122.8(5) .
N74 C36 C35 122.6(4) .
N74 C36 C31 121.4(4) .
C35 C36 C31 115.9(4) .
C42 C37 C38 120.9(5) .
C42 C37 N74 119.9(4) .
C38 C37 N74 119.2(5) .
C39 C38 C37 118.0(5) .
C39 C38 C52 120.1(5) .
C37 C38 C52 121.8(5) .
C40 C39 C38 121.1(6) .
C41 C40 C39 120.7(5) .
C40 C41 C42 121.0(6) .
C41 C42 C37 118.3(5) .
C41 C42 C49 120.1(5) .
C37 C42 C49 121.6(4) .
C44 C43 C2 109.5(5) .
C44 C43 C45 110.6(5) .
C2 C43 C45 113.5(5) .
C6 C46 C47 112.2(5) .
C6 C46 C48 111.7(5) .
C47 C46 C48 110.1(5) .
C51 C49 C42 111.8(5) .
C51 C49 C50 111.2(5) .
C42 C49 C50 110.0(5) .
C53 C52 C38 111.1(5) .
C53 C52 C54 109.6(5) .
C38 C52 C54 110.7(5) .
C29 C55 C56 111.9(6) .
C58 C57 C27 123.4(8) .
C14 C59 C60 112.4(5) .
C18 C61 C62 115.2(6) .
N75 C65 C12 128.2(4) .
N73 C66 C31 129.3(4) .
O71 S67 O69 111.1(2) .
O71 S67 C64 99.2(3) .
O69 S67 C64 98.7(3) .
O70 S68 O72 109.2(2) .
O70 S68 C63 99.4(2) .
O72 S68 C63 99.0(3) .
S67 O69 Zn77 143.5(2) .
S68 O70 Zn77 126.5(2) .
S67 O71 Zn78 143.0(3) .
S68 O72 Zn78 126.6(2) .
C66 N73 C28 116.9(4) .
C66 N73 Zn77 120.1(3) .
C28 N73 Zn77 122.9(3) .
C36 N74 C37 117.4(4) .
C36 N74 Zn77 124.9(3) .
C37 N74 Zn77 117.6(3) .
C65 N75 C13 116.2(4) .
C65 N75 Zn78 120.5(3) .
C13 N75 Zn78 123.1(3) .
C7 N76 C1 120.1(4) .
C7 N76 Zn78 124.9(3) .
C1 N76 Zn78 114.6(3) .
N74 Zn77 O69 113.55(16) .
N74 Zn77 O70 117.90(15) .
O69 Zn77 O70 103.96(14) .
N74 Zn77 N73 96.15(15) .
O69 Zn77 N73 113.35(16) .
O70 Zn77 N73 112.33(15) .
N76 Zn78 O71 113.40(16) .
N76 Zn78 O72 118.51(15) .
O71 Zn78 O72 103.61(15) .
N76 Zn78 N75 97.35(15) .
O71 Zn78 N75 111.96(16) .
O72 Zn78 N75 112.32(16) .
O81 C79 C80 117.0(12) .
C79 O81 C79 115.8(16) 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.403(7) .
C1 C6 1.403(7) .
C1 N76 1.439(6) .
C2 C3 1.394(8) .
C2 C43 1.520(8) .
C3 C4 1.388(10) .
C4 C5 1.372(10) .
C5 C6 1.392(8) .
C6 C46 1.523(8) .
C7 N76 1.358(6) .
C7 C12 1.426(6) .
C7 C8 1.439(6) .
C8 C9 1.347(7) .
C9 C10 1.402(7) .
C10 C11 1.359(7) .
C11 C12 1.421(6) .
C12 C65 1.433(6) .
C13 C14 1.389(7) .
C13 C18 1.412(7) .
C13 N75 1.438(6) .
C14 C15 1.414(7) .
C14 C59 1.518(8) .
C15 C16 1.393(9) .
C16 C17 1.373(9) .
C16 C19 1.488(7) .
C17 C18 1.387(7) .
C18 C61 1.488(8) .
C19 C20 1.387(8) .
C19 C24 1.396(7) .
C20 C21 1.386(8) .
C21 C22 1.375(8) .
C22 C23 1.373(7) .
C23 C24 1.392(6) .
C24 C25 1.490(7) .
C25 C26 1.376(7) .
C25 C30 1.387(7) .
C26 C27 1.389(7) .
C27 C28 1.405(7) .
C27 C57 1.523(8) .
C28 C29 1.389(7) .
C28 N73 1.445(6) .
C29 C30 1.387(7) .
C29 C55 1.514(7) .
C31 C32 1.419(6) .
C31 C66 1.425(6) .
C31 C36 1.446(6) .
C32 C33 1.359(7) .
C33 C34 1.410(7) .
C34 C35 1.366(7) .
C35 C36 1.418(6) .
C36 N74 1.360(5) .
C37 C42 1.405(7) .
C37 C38 1.409(7) .
C37 N74 1.441(6) .
C38 C39 1.384(7) .
C38 C52 1.526(8) .
C39 C40 1.369(9) .
C40 C41 1.368(9) .
C41 C42 1.384(7) .
C42 C49 1.531(8) .
C43 C44 1.519(8) .
C43 C45 1.523(8) .
C46 C47 1.530(7) .
C46 C48 1.530(8) .
C49 C51 1.520(8) .
C49 C50 1.539(8) .
C52 C53 1.511(8) .
C52 C54 1.527(9) .
C55 C56 1.534(9) .
C57 C58 1.212(12) .
C59 C60 1.561(9) .
C61 C62 1.491(9) .
C63 S68 1.775(6) .
C64 S67 1.526(10) .
C65 N75 1.304(5) .
C66 N73 1.290(5) .
S67 O71 1.494(4) .
S67 O69 1.498(3) .
S68 O70 1.517(3) .
S68 O72 1.518(3) .
O69 Zn77 1.943(3) .
O70 Zn77 1.990(3) .
O71 Zn78 1.963(4) .
O72 Zn78 1.969(3) .
N73 Zn77 2.000(4) .
N74 Zn77 1.938(4) .
N75 Zn78 1.984(4) .
N76 Zn78 1.938(4) .
C79 O81 1.394(10) .
C79 C80 1.443(16) .
O81 C79 1.394(10) 2_556
