#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001554.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_7001554
loop_
_publ_author_name
'Leung, Alfred C. W.'
'Hui, Joseph K.-H.'
'Chong, Jonathan H.'
'MacLachlan, Mark J.'
_publ_section_title
;
 Bimetallic Schiff base complexes: models for conjugated
 shape-persistent metallopolymers
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5199
_journal_page_last               5210
_journal_paper_doi               10.1039/b903963e
_journal_year                    2009
_chemical_formula_sum            'C61 H79 N4 O11 Zn2'
_chemical_formula_weight         1175.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.269(5)
_cell_angle_beta                 91.305(6)
_cell_angle_gamma                91.650(6)
_cell_formula_units_Z            2
_cell_length_a                   10.3632(17)
_cell_length_b                   17.347(3)
_cell_length_c                   17.738(3)
_cell_measurement_reflns_used    6990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.0065
_cell_measurement_theta_min      2.414
_cell_volume                     2926.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.754
_diffrn_measured_fraction_theta_max 0.754
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.1527
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29988
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1163P)²+0.8003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                5245
_reflns_number_total             8919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903963e.txt
_cod_data_source_block           mm056
_cod_original_cell_volume        2926.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001554
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25203(6) 0.24468(4) 0.12622(4) 0.0327(2) Uani 1 1 d . . .
Zn2 Zn 0.28131(6) -0.26123(4) -0.13822(4) 0.0309(2) Uani 1 1 d . . .
O8 O -0.1236(4) -0.4948(2) -0.4415(3) 0.0375(11) Uani 1 1 d . . .
O4 O 0.4047(4) -0.3177(2) -0.0927(2) 0.0324(10) Uani 1 1 d . . .
O2 O 0.2395(4) 0.1273(2) 0.1196(2) 0.0345(10) Uani 1 1 d . . .
O9 O 0.3898(4) 0.2256(3) 0.0384(3) 0.0408(11) Uani 1 1 d . . .
O6 O -0.2408(4) 0.3591(3) -0.0448(3) 0.0376(11) Uani 1 1 d . . .
O5 O -0.1427(4) 0.5018(3) 0.0502(3) 0.0386(11) Uani 1 1 d . . .
O3 O 0.2728(4) -0.1589(2) -0.0354(2) 0.0359(11) Uani 1 1 d . . .
O1 O 0.3703(4) 0.2895(3) 0.2244(2) 0.0361(11) Uani 1 1 d . . .
O7 O -0.1988(4) -0.3464(3) -0.4127(3) 0.0378(11) Uani 1 1 d . . .
N3 N 0.1207(4) -0.2270(3) -0.1859(3) 0.0297(12) Uani 1 1 d . . .
O10 O 0.4179(4) -0.2146(3) -0.1944(3) 0.0411(11) Uani 1 1 d . . .
N1 N 0.1829(4) 0.3640(3) 0.1555(3) 0.0291(12) Uani 1 1 d . . .
C12 C -0.0814(5) 0.2839(4) -0.0002(4) 0.0305(14) Uani 1 1 d . . .
H12 H -0.1169 0.2317 -0.0349 0.037 Uiso 1 1 calc R . .
N4 N 0.2090(4) -0.3790(3) -0.2209(3) 0.0266(11) Uani 1 1 d . . .
C18 C 0.2531(5) -0.0161(4) 0.0399(4) 0.0311(15) Uani 1 1 d . . .
H18 H 0.3053 -0.0203 0.0813 0.037 Uiso 1 1 calc R . .
C17 C 0.0944(5) -0.0039(3) -0.0795(4) 0.0285(14) Uani 1 1 d . . .
H17 H 0.0383 -0.0001 -0.1195 0.034 Uiso 1 1 calc R . .
N2 N 0.0910(4) 0.2169(3) 0.0481(3) 0.0276(12) Uani 1 1 d . . .
C22 C 0.0577(5) -0.2946(4) -0.2524(4) 0.0290(14) Uani 1 1 d . . .
C29 C 0.3611(6) -0.4623(4) -0.1826(4) 0.0298(14) Uani 1 1 d . . .
C27 C 0.1034(5) -0.3737(4) -0.2703(3) 0.0249(13) Uani 1 1 d . . .
C28 C 0.2573(6) -0.4483(4) -0.2295(4) 0.0313(15) Uani 1 1 d . . .
H28 H 0.2204 -0.4959 -0.2715 0.038 Uiso 1 1 calc R . .
C25 C -0.0591(6) -0.4330(4) -0.3786(4) 0.0299(14) Uani 1 1 d . . .
C19 C 0.1402(5) -0.0823(4) -0.0927(3) 0.0279(14) Uani 1 1 d . . .
C32 C 0.5268(6) -0.4207(4) -0.0736(4) 0.0385(16) Uani 1 1 d . . .
H32 H 0.5705 -0.3793 -0.0289 0.046 Uiso 1 1 calc R . .
C15 C 0.1258(5) 0.0688(4) -0.0118(3) 0.0282(14) Uani 1 1 d . . .
C26 C 0.0418(6) -0.4427(4) -0.3334(4) 0.0350(15) Uani 1 1 d . . .
H26 H 0.0708 -0.4962 -0.3447 0.042 Uiso 1 1 calc R . .
C20 C 0.2244(5) -0.0893(4) -0.0301(4) 0.0291(14) Uani 1 1 d . . .
C21 C 0.0882(5) -0.1505(4) -0.1619(3) 0.0285(14) Uani 1 1 d . . .
H21 H 0.0243 -0.1389 -0.1931 0.034 Uiso 1 1 calc R . .
C16 C 0.2086(5) 0.0626(4) 0.0517(4) 0.0279(14) Uani 1 1 d . . .
C23 C -0.0451(5) -0.2840(4) -0.2985(4) 0.0317(15) Uani 1 1 d . . .
H23 H -0.0753 -0.2305 -0.2861 0.038 Uiso 1 1 calc R . .
C9 C 0.0206(6) 0.4383(4) 0.1047(4) 0.0323(15) Uani 1 1 d . . .
H9 H 0.0547 0.4907 0.1400 0.039 Uiso 1 1 calc R . .
C6 C 0.3311(5) 0.4375(4) 0.2701(4) 0.0319(15) Uani 1 1 d . . .
C30 C 0.4287(5) -0.3972(4) -0.1164(4) 0.0285(14) Uani 1 1 d . . .
C24 C -0.1023(6) -0.3510(4) -0.3617(4) 0.0313(15) Uani 1 1 d . . .
C48 C -0.3426(7) -0.2727(5) -0.4645(5) 0.052(2) Uani 1 1 d D . .
C54 C -0.1856(6) -0.6376(4) -0.5204(4) 0.0415(17) Uani 1 1 d . . .
H54A H -0.1775 -0.6277 -0.5702 0.050 Uiso 1 1 calc R . .
H54B H -0.2732 -0.6257 -0.5024 0.050 Uiso 1 1 calc R . .
C8 C 0.0772(5) 0.3662(4) 0.1043(4) 0.0286(14) Uani 1 1 d . . .
C3 C 0.4950(6) 0.3856(4) 0.3356(4) 0.0408(17) Uani 1 1 d . . .
H3 H 0.5375 0.3411 0.3402 0.049 Uiso 1 1 calc R . .
C31 C 0.3972(6) -0.5448(4) -0.2035(4) 0.0417(17) Uani 1 1 d . . .
H31 H 0.3551 -0.5875 -0.2480 0.050 Uiso 1 1 calc R . .
C13 C 0.0264(5) 0.2885(4) 0.0493(4) 0.0303(15) Uani 1 1 d . . .
C36 C -0.1919(7) 0.6436(4) 0.0994(5) 0.0494(19) Uani 1 1 d . . .
H36A H -0.2811 0.6247 0.0988 0.059 Uiso 1 1 calc R . .
H36B H -0.1765 0.6461 0.0467 0.059 Uiso 1 1 calc R . .
C5 C 0.3968(5) 0.3685(4) 0.2742(4) 0.0323(15) Uani 1 1 d . . .
C10 C -0.0827(6) 0.4336(4) 0.0550(4) 0.0331(15) Uani 1 1 d . . .
C2 C 0.4663(7) 0.5329(5) 0.3840(4) 0.053(2) Uani 1 1 d . . .
H2 H 0.4904 0.5874 0.4198 0.063 Uiso 1 1 calc R . .
C41 C -0.3079(6) 0.2810(4) -0.0943(4) 0.0457(18) Uani 1 1 d . . .
H41A H -0.3972 0.2918 -0.1031 0.055 Uiso 1 1 calc R . .
H41B H -0.3075 0.2443 -0.0648 0.055 Uiso 1 1 calc R . .
C47 C -0.2490(6) -0.2653(4) -0.3954(4) 0.0440(18) Uani 1 1 d . A .
H47A H -0.1792 -0.2251 -0.3910 0.053 Uiso 1 1 calc R . .
H47B H -0.2928 -0.2459 -0.3438 0.053 Uiso 1 1 calc R . .
C34 C 0.5589(6) -0.5025(4) -0.0962(4) 0.0432(17) Uani 1 1 d . . .
H34 H 0.6255 -0.5160 -0.0682 0.052 Uiso 1 1 calc R . .
C4 C 0.3687(6) 0.5183(4) 0.3266(4) 0.0423(17) Uani 1 1 d . . .
H4 H 0.3254 0.5638 0.3248 0.051 Uiso 1 1 calc R . .
C53 C -0.0937(6) -0.5789(4) -0.4556(4) 0.0408(17) Uani 1 1 d . . .
H53A H -0.1012 -0.5879 -0.4053 0.049 Uiso 1 1 calc R . .
H53B H -0.0057 -0.5893 -0.4734 0.049 Uiso 1 1 calc R . .
C11 C -0.1364(5) 0.3555(4) 0.0013(4) 0.0308(15) Uani 1 1 d . . .
C7 C 0.2286(6) 0.4306(4) 0.2129(4) 0.0338(15) Uani 1 1 d . . .
H7 H 0.1908 0.4803 0.2180 0.041 Uiso 1 1 calc R . .
C14 C 0.0678(5) 0.1439(3) -0.0072(4) 0.0256(14) Uani 1 1 d . . .
H14 H 0.0073 0.1391 -0.0486 0.031 Uiso 1 1 calc R . .
C55 C -0.1622(8) -0.7284(4) -0.5391(4) 0.0514(19) Uani 1 1 d . . .
H55A H -0.0749 -0.7406 -0.5575 0.062 Uiso 1 1 calc R . .
H55B H -0.1702 -0.7385 -0.4894 0.062 Uiso 1 1 calc R . .
C33 C 0.4921(7) -0.5651(4) -0.1608(5) 0.0488(19) Uani 1 1 d . . .
H33 H 0.5118 -0.6210 -0.1752 0.059 Uiso 1 1 calc R . .
C35 C -0.1050(7) 0.5820(4) 0.1113(4) 0.0404(17) Uani 1 1 d . . .
H35A H -0.0157 0.5962 0.1052 0.048 Uiso 1 1 calc R . .
H35B H -0.1137 0.5822 0.1657 0.048 Uiso 1 1 calc R . .
C1 C 0.5290(7) 0.4651(5) 0.3882(4) 0.0493(19) Uani 1 1 d . . .
H1 H 0.5951 0.4742 0.4275 0.059 Uiso 1 1 calc R . .
C060 C 0.4379(7) -0.1313(4) -0.1896(5) 0.056(2) Uani 1 1 d . . .
H06A H 0.5088 -0.1293 -0.2227 0.083 Uiso 1 1 calc R . .
H06B H 0.4570 -0.0940 -0.1335 0.083 Uiso 1 1 calc R . .
H06C H 0.3612 -0.1143 -0.2092 0.083 Uiso 1 1 calc R . .
C42 C -0.2496(9) 0.2379(6) -0.1748(5) 0.071(2) Uani 1 1 d . . .
H42A H -0.1662 0.2188 -0.1651 0.085 Uiso 1 1 calc R . .
H42B H -0.3035 0.1883 -0.2060 0.085 Uiso 1 1 calc R . .
C37 C -0.1706(10) 0.7298(5) 0.1662(6) 0.082(3) Uani 1 1 d . . .
H37A H -0.0836 0.7507 0.1637 0.099 Uiso 1 1 calc R . .
H37B H -0.1786 0.7264 0.2192 0.099 Uiso 1 1 calc R . .
C063 C 0.4312(8) 0.1422(6) -0.0185(6) 0.084(3) Uani 1 1 d . . .
H06D H 0.4957 0.1494 -0.0534 0.126 Uiso 1 1 calc R . .
H06E H 0.3581 0.1103 -0.0515 0.126 Uiso 1 1 calc R . .
H06F H 0.4666 0.1128 0.0126 0.126 Uiso 1 1 calc R . .
C56 C -0.2556(10) -0.7860(5) -0.6038(6) 0.079(3) Uani 1 1 d . . .
H56A H -0.2398 -0.7812 -0.6555 0.095 Uiso 1 1 calc R . .
H56B H -0.3429 -0.7689 -0.5887 0.095 Uiso 1 1 calc R . .
C40 C -0.4010(19) 0.9144(11) 0.2284(14) 0.307(16) Uani 1 1 d . . .
H40A H -0.4087 0.9626 0.2788 0.461 Uiso 1 1 calc R . .
H40B H -0.4749 0.8769 0.2198 0.461 Uiso 1 1 calc R . .
H40C H -0.3964 0.9320 0.1835 0.461 Uiso 1 1 calc R . .
C57 C -0.2441(12) -0.8784(7) -0.6152(7) 0.109(4) Uani 1 1 d . . .
H57A H -0.2503 -0.8824 -0.5624 0.130 Uiso 1 1 calc R . .
H57B H -0.3151 -0.9120 -0.6506 0.130 Uiso 1 1 calc R . .
C58 C -0.1221(14) -0.9115(7) -0.6511(8) 0.143(6) Uani 1 1 d . . .
H58A H -0.1167 -0.9685 -0.6561 0.214 Uiso 1 1 calc R . .
H58B H -0.0517 -0.8780 -0.6163 0.214 Uiso 1 1 calc R . .
H58C H -0.1175 -0.9098 -0.7044 0.214 Uiso 1 1 calc R . .
C38 C -0.2669(15) 0.7912(6) 0.1583(8) 0.143(6) Uani 1 1 d D . .
H38A H -0.2424 0.8066 0.1135 0.171 Uiso 1 1 calc R . .
H38B H -0.3516 0.7629 0.1442 0.171 Uiso 1 1 calc R . .
C39 C -0.276(3) 0.8685(10) 0.2332(10) 0.294(16) Uani 1 1 d D . .
H39A H -0.2009 0.9054 0.2391 0.353 Uiso 1 1 calc R . .
H39B H -0.2774 0.8544 0.2810 0.353 Uiso 1 1 calc R . .
O101 O 0.1711(6) 0.0845(4) 0.2437(3) 0.0751(17) Uani 1 1 d . . .
C101 C 0.2249(12) 0.0201(7) 0.2587(7) 0.124(5) Uani 1 1 d . . .
H10A H 0.3174 0.0256 0.2585 0.186 Uiso 1 1 calc R . .
H10B H 0.1956 -0.0327 0.2167 0.186 Uiso 1 1 calc R . .
H10C H 0.1994 0.0226 0.3113 0.186 Uiso 1 1 calc R . .
C49A C -0.2865(10) -0.2943(7) -0.5455(6) 0.070(3) Uani 0.788(7) 1 d P A .
H49A H -0.3566 -0.2985 -0.5843 0.083 Uiso 0.788(7) 1 calc PR . .
H49B H -0.2524 -0.3499 -0.5619 0.083 Uiso 0.788(7) 1 calc PR . .
C50A C -0.1836(13) -0.2385(11) -0.5552(10) 0.121(6) Uani 0.788(7) 1 d PD . .
H50A H -0.1558 -0.2622 -0.6113 0.145 Uiso 0.788(7) 1 calc PR A .
H50B H -0.1100 -0.2366 -0.5196 0.145 Uiso 0.788(7) 1 calc PR . .
C51A C -0.2243(16) -0.1504(11) -0.5355(12) 0.168(9) Uani 0.788(7) 1 d PD A .
H51A H -0.2396 -0.1218 -0.4774 0.201 Uiso 0.788(7) 1 calc PR . .
H51B H -0.3025 -0.1504 -0.5666 0.201 Uiso 0.788(7) 1 calc PR . .
C52A C -0.111(2) -0.1081(19) -0.5601(16) 0.30(2) Uani 0.788(7) 1 d PD . .
H52A H -0.1299 -0.0509 -0.5489 0.455 Uiso 0.788(7) 1 calc PR A .
H52B H -0.0975 -0.1375 -0.6176 0.455 Uiso 0.788(7) 1 calc PR . .
H52C H -0.0345 -0.1095 -0.5292 0.455 Uiso 0.788(7) 1 calc PR . .
C49B C -0.359(5) -0.184(3) -0.462(3) 0.083(14) Uiso 0.212(7) 1 d PD A 1
H49C H -0.4003 -0.1511 -0.4114 0.099 Uiso 0.212(7) 1 calc PR A 1
H49D H -0.2732 -0.1582 -0.4587 0.099 Uiso 0.212(7) 1 calc PR A 1
C50B C -0.434(6) -0.173(4) -0.532(3) 0.14(2) Uiso 0.212(7) 1 d PD A 1
H50C H -0.5165 -0.2036 -0.5388 0.171 Uiso 0.212(7) 1 calc PR A 1
H50D H -0.3877 -0.2010 -0.5816 0.171 Uiso 0.212(7) 1 calc PR A 1
C51B C -0.463(10) -0.086(4) -0.527(7) 0.22(4) Uiso 0.212(7) 1 d PD . 1
H51C H -0.4550 -0.0543 -0.4681 0.259 Uiso 0.212(7) 1 calc PR A 1
H51D H -0.3822 -0.0719 -0.5470 0.259 Uiso 0.212(7) 1 calc PR A 1
C52B C -0.553(9) -0.030(6) -0.550(6) 0.25(5) Uiso 0.212(7) 1 d PD . 1
H52D H -0.5038 0.0156 -0.5546 0.373 Uiso 0.212(7) 1 calc PR A 1
H52E H -0.6152 -0.0082 -0.5084 0.373 Uiso 0.212(7) 1 calc PR A 1
H52F H -0.5967 -0.0626 -0.6017 0.373 Uiso 0.212(7) 1 calc PR A 1
C43 C -0.2303(12) 0.2856(7) -0.2267(7) 0.109(4) Uiso 1 1 d . . .
H43A H -0.1732 0.3341 -0.1971 0.130 Uiso 1 1 calc R . .
H43B H -0.3128 0.3061 -0.2359 0.130 Uiso 1 1 calc R . .
C44 C -0.1719(17) 0.2339(15) -0.3123(10) 0.274(14) Uani 1 1 d D . .
H44A H -0.1695 0.2651 -0.3472 0.329 Uiso 1 1 calc R . .
H44B H -0.0864 0.2150 -0.3067 0.329 Uiso 1 1 calc R . .
C45 C -0.274(3) 0.1616(16) -0.343(3) 0.62(5) Uani 1 1 d D . .
H45A H -0.2331 0.1104 -0.3767 0.738 Uiso 1 1 calc R . .
H45B H -0.3077 0.1533 -0.2957 0.738 Uiso 1 1 calc R . .
C46 C -0.385(2) 0.177(2) -0.3914(12) 0.45(3) Uani 1 1 d D . .
H46A H -0.4345 0.1258 -0.4197 0.669 Uiso 1 1 calc R . .
H46B H -0.3509 0.1972 -0.4307 0.669 Uiso 1 1 calc R . .
H46C H -0.4387 0.2186 -0.3548 0.669 Uiso 1 1 calc R . .
H48A H -0.394(6) -0.316(3) -0.456(4) 0.07(3) Uiso 1 1 d D . .
H48B H -0.389(6) -0.221(2) -0.442(5) 0.10(3) Uiso 1 1 d D . .
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'
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 Zn1 O2 96.18(17) . . ?
O1 Zn1 N2 163.56(18) . . ?
O2 Zn1 N2 88.38(17) . . ?
O1 Zn1 O9 97.69(17) . . ?
O2 Zn1 O9 97.14(17) . . ?
N2 Zn1 O9 97.39(18) . . ?
O1 Zn1 N1 89.90(18) . . ?
O2 Zn1 N1 153.41(18) . . ?
N2 Zn1 N1 79.32(18) . . ?
O9 Zn1 N1 107.69(18) . . ?
O4 Zn2 O3 95.23(16) . . ?
O4 Zn2 N3 165.13(18) . . ?
O3 Zn2 N3 90.34(17) . . ?
O4 Zn2 O10 95.90(17) . . ?
O3 Zn2 O10 97.28(18) . . ?
N3 Zn2 O10 97.06(19) . . ?
O4 Zn2 N4 89.26(17) . . ?
O3 Zn2 N4 152.11(18) . . ?
N3 Zn2 N4 79.54(18) . . ?
O10 Zn2 N4 109.64(18) . . ?
C25 O8 C53 116.9(5) . . ?
C30 O4 Zn2 130.4(4) . . ?
C16 O2 Zn1 123.0(4) . . ?
C063 O9 Zn1 124.8(4) . . ?
C11 O6 C41 117.2(5) . . ?
C10 O5 C35 116.6(5) . . ?
C20 O3 Zn2 125.1(4) . . ?
C5 O1 Zn1 128.6(4) . . ?
C24 O7 C47 117.1(5) . . ?
C21 N3 C22 123.8(5) . . ?
C21 N3 Zn2 122.4(4) . . ?
C22 N3 Zn2 113.6(4) . . ?
C060 O10 Zn2 129.1(4) . . ?
C7 N1 C8 121.1(5) . . ?
C7 N1 Zn1 125.1(4) . . ?
C8 N1 Zn1 113.8(4) . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C28 N4 C27 122.6(5) . . ?
C28 N4 Zn2 124.5(4) . . ?
C27 N4 Zn2 112.9(4) . . ?
C16 C18 C20 124.4(5) . . ?
C16 C18 H18 117.8 . . ?
C20 C18 H18 117.8 . . ?
C15 C17 C19 125.0(5) . . ?
C15 C17 H17 117.5 . . ?
C19 C17 H17 117.5 . . ?
C14 N2 C13 122.5(5) . . ?
C14 N2 Zn1 121.9(4) . . ?
C13 N2 Zn1 114.2(4) . . ?
C27 C22 C23 120.1(5) . . ?
C27 C22 N3 116.8(5) . . ?
C23 C22 N3 123.1(5) . . ?
C31 C29 C30 118.6(6) . . ?
C31 C29 C28 117.7(6) . . ?
C30 C29 C28 123.7(5) . . ?
C22 C27 C26 119.0(6) . . ?
C22 C27 N4 116.5(5) . . ?
C26 C27 N4 124.5(5) . . ?
N4 C28 C29 128.1(6) . . ?
N4 C28 H28 116.0 . . ?
C29 C28 H28 116.0 . . ?
O8 C25 C26 126.2(6) . . ?
O8 C25 C24 114.5(5) . . ?
C26 C25 C24 119.2(5) . . ?
C17 C19 C21 116.7(5) . . ?
C17 C19 C20 117.9(5) . . ?
C21 C19 C20 125.0(5) . . ?
C34 C32 C30 121.8(6) . . ?
C34 C32 H32 119.1 . . ?
C30 C32 H32 119.1 . . ?
C17 C15 C14 117.7(5) . . ?
C17 C15 C16 117.7(5) . . ?
C14 C15 C16 124.5(5) . . ?
C25 C26 C27 121.4(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
O3 C20 C18 119.3(5) . . ?
O3 C20 C19 123.5(5) . . ?
C18 C20 C19 117.2(5) . . ?
N3 C21 C19 126.2(5) . . ?
N3 C21 H21 116.9 . . ?
C19 C21 H21 116.9 . . ?
O2 C16 C18 119.9(5) . . ?
O2 C16 C15 122.3(5) . . ?
C18 C16 C15 117.7(5) . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C4 C6 C5 118.1(6) . . ?
C4 C6 C7 117.3(6) . . ?
C5 C6 C7 124.6(6) . . ?
O4 C30 C32 118.7(5) . . ?
O4 C30 C29 123.7(5) . . ?
C32 C30 C29 117.6(5) . . ?
O7 C24 C23 125.1(6) . . ?
O7 C24 C25 115.4(5) . . ?
C23 C24 C25 119.5(6) . . ?
C49A C48 C47 115.9(8) . . ?
C49A C48 C49B 87.2(18) . . ?
C47 C48 C49B 107.5(17) . . ?
C49A C48 H48A 118(4) . . ?
C47 C48 H48A 92(5) . . ?
C49B C48 H48A 138(4) . . ?
C49A C48 H48B 117(5) . . ?
C47 C48 H48B 104(6) . . ?
C49B C48 H48B 33(4) . . ?
H48A C48 H48B 107.4(15) . . ?
C53 C54 C55 112.7(6) . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C13 C8 C9 118.1(5) . . ?
C13 C8 N1 116.0(5) . . ?
C9 C8 N1 125.9(5) . . ?
C1 C3 C5 121.8(7) . . ?
C1 C3 H3 119.1 . . ?
C5 C3 H3 119.1 . . ?
C33 C31 C29 122.2(6) . . ?
C33 C31 H31 118.9 . . ?
C29 C31 H31 118.9 . . ?
C12 C13 C8 120.3(5) . . ?
C12 C13 N2 123.5(5) . . ?
C8 C13 N2 116.2(5) . . ?
C35 C36 C37 111.8(7) . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
O1 C5 C3 118.3(6) . . ?
O1 C5 C6 123.8(5) . . ?
C3 C5 C6 117.9(6) . . ?
C9 C10 O5 125.1(6) . . ?
C9 C10 C11 120.7(5) . . ?
O5 C10 C11 114.3(5) . . ?
C4 C2 C1 118.9(6) . . ?
C4 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
O6 C41 C42 112.7(6) . . ?
O6 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
O6 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
O7 C47 C48 108.2(5) . . ?
O7 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
O7 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C32 C34 C33 119.9(6) . . ?
C32 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C2 C4 C6 122.6(6) . . ?
C2 C4 H4 118.7 . . ?
C6 C4 H4 118.7 . . ?
O8 C53 C54 108.8(6) . . ?
O8 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
O8 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O6 C11 C12 126.3(5) . . ?
O6 C11 C10 115.1(5) . . ?
C12 C11 C10 118.7(5) . . ?
N1 C7 C6 127.2(6) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
N2 C14 C15 126.0(5) . . ?
N2 C14 H14 117.0 . . ?
C15 C14 H14 117.0 . . ?
C56 C55 C54 111.8(7) . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C31 C33 C34 119.9(6) . . ?
C31 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
O5 C35 C36 106.8(6) . . ?
O5 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O5 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C3 C1 C2 120.7(6) . . ?
C3 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
O10 C060 H06A 109.5 . . ?
O10 C060 H06B 109.5 . . ?
H06A C060 H06B 109.5 . . ?
O10 C060 H06C 109.5 . . ?
H06A C060 H06C 109.5 . . ?
H06B C060 H06C 109.5 . . ?
C43 C42 C41 117.9(8) . . ?
C43 C42 H42A 107.8 . . ?
C41 C42 H42A 107.8 . . ?
C43 C42 H42B 107.8 . . ?
C41 C42 H42B 107.8 . . ?
H42A C42 H42B 107.2 . . ?
C36 C37 C38 111.9(9) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O9 C063 H06D 109.5 . . ?
O9 C063 H06E 109.5 . . ?
H06D C063 H06E 109.5 . . ?
O9 C063 H06F 109.5 . . ?
H06D C063 H06F 109.5 . . ?
H06E C063 H06F 109.5 . . ?
C55 C56 C57 112.1(8) . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C58 C57 C56 111.3(10) . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C39 C38 C37 114.3(12) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 110.2(15) . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
O101 C101 H10A 109.5 . . ?
O101 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O101 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C48 C49A C50A 119.2(11) . . ?
C48 C49A H49A 107.5 . . ?
C50A C49A H49A 107.5 . . ?
C48 C49A H49B 107.5 . . ?
C50A C49A H49B 107.5 . . ?
H49A C49A H49B 107.0 . . ?
C49A C50A C51A 113.7(13) . . ?
C49A C50A H50A 108.8 . . ?
C51A C50A H50A 108.8 . . ?
C49A C50A H50B 108.8 . . ?
C51A C50A H50B 108.8 . . ?
H50A C50A H50B 107.7 . . ?
C50A C51A C52A 104.6(17) . . ?
C50A C51A H51A 110.8 . . ?
C52A C51A H51A 110.8 . . ?
C50A C51A H51B 110.8 . . ?
C52A C51A H51B 110.8 . . ?
H51A C51A H51B 108.9 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C50B C49B C48 119(4) . . ?
C50B C49B H49C 107.5 . . ?
C48 C49B H49C 107.5 . . ?
C50B C49B H49D 107.5 . . ?
C48 C49B H49D 107.5 . . ?
H49C C49B H49D 107.0 . . ?
C50B C49B H48B 119(8) . . ?
C48 C49B H48B 36(3) . . ?
H49C C49B H48B 73.9 . . ?
H49D C49B H48B 131.1 . . ?
C49B C50B C51B 120(6) . . ?
C49B C50B H50C 107.3 . . ?
C51B C50B H50C 107.3 . . ?
C49B C50B H50D 107.3 . . ?
C51B C50B H50D 107.3 . . ?
H50C C50B H50D 106.9 . . ?
C52B C51B C50B 148(10) . . ?
C52B C51B C52B 68(7) . 2_454 ?
C50B C51B C52B 140(9) . 2_454 ?
C52B C51B H51C 99.8 . . ?
C50B C51B H51C 99.8 . . ?
C52B C51B H51C 41.7 2_454 . ?
C52B C51B H51D 99.8 . . ?
C50B C51B H51D 99.8 . . ?
C52B C51B H51D 83.7 2_454 . ?
H51C C51B H51D 104.1 . . ?
C51B C52B C51B 112(7) . 2_454 ?
C51B C52B C52B 66(5) . 2_454 ?
C51B C52B C52B 46(3) 2_454 2_454 ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52D 51.7 2_454 . ?
C52B C52B H52D 69.4 2_454 . ?
C51B C52B H52E 109.5 . . ?
C51B C52B H52E 59.8 2_454 . ?
C52B C52B H52E 76.3 2_454 . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
C51B C52B H52F 138.2 2_454 . ?
C52B C52B H52F 173.9 2_454 . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C42 C43 C44 114.4(12) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 98(2) . . ?
C45 C44 H44A 112.2 . . ?
C43 C44 H44A 112.2 . . ?
C45 C44 H44B 112.2 . . ?
C43 C44 H44B 112.2 . . ?
H44A C44 H44B 109.8 . . ?
C46 C45 C44 112.8(10) . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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
Zn1 O1 1.980(4) . ?
Zn1 O2 1.993(4) . ?
Zn1 N2 2.064(4) . ?
Zn1 O9 2.073(4) . ?
Zn1 N1 2.078(5) . ?
Zn2 O4 1.974(4) . ?
Zn2 O3 1.986(4) . ?
Zn2 N3 2.056(5) . ?
Zn2 O10 2.072(4) . ?
Zn2 N4 2.093(5) . ?
O8 C25 1.349(7) . ?
O8 C53 1.425(7) . ?
O4 C30 1.308(7) . ?
O2 C16 1.306(7) . ?
O9 C063 1.482(10) . ?
O6 C11 1.358(7) . ?
O6 C41 1.438(7) . ?
O5 C10 1.382(7) . ?
O5 C35 1.422(7) . ?
O3 C20 1.291(7) . ?
O1 C5 1.321(7) . ?
O7 C24 1.358(7) . ?
O7 C47 1.433(7) . ?
N3 C21 1.282(7) . ?
N3 C22 1.421(7) . ?
O10 C060 1.421(8) . ?
N1 C7 1.269(7) . ?
N1 C8 1.418(8) . ?
C12 C11 1.372(8) . ?
C12 C13 1.386(8) . ?
C12 H12 0.9300 . ?
N4 C28 1.270(7) . ?
N4 C27 1.414(7) . ?
C18 C16 1.391(8) . ?
C18 C20 1.399(8) . ?
C18 H18 0.9300 . ?
C17 C15 1.379(8) . ?
C17 C19 1.386(8) . ?
C17 H17 0.9300 . ?
N2 C14 1.270(7) . ?
N2 C13 1.422(7) . ?
C22 C27 1.382(8) . ?
C22 C23 1.389(8) . ?
C29 C31 1.394(8) . ?
C29 C30 1.419(8) . ?
C29 C28 1.429(9) . ?
C27 C26 1.399(8) . ?
C28 H28 0.9300 . ?
C25 C26 1.357(9) . ?
C25 C24 1.422(9) . ?
C19 C21 1.408(8) . ?
C19 C20 1.441(8) . ?
C32 C34 1.367(9) . ?
C32 C30 1.418(8) . ?
C32 H32 0.9300 . ?
C15 C14 1.424(8) . ?
C15 C16 1.440(8) . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C23 C24 1.364(8) . ?
C23 H23 0.9300 . ?
C9 C10 1.352(9) . ?
C9 C8 1.394(8) . ?
C9 H9 0.9300 . ?
C6 C4 1.401(8) . ?
C6 C5 1.419(9) . ?
C6 C7 1.421(9) . ?
C48 C49A 1.471(13) . ?
C48 C47 1.508(9) . ?
C48 C49B 1.54(5) . ?
C48 H48A 0.970(10) . ?
C48 H48B 0.976(10) . ?
C54 C53 1.495(9) . ?
C54 C55 1.505(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C8 C13 1.393(8) . ?
C3 C1 1.355(9) . ?
C3 C5 1.410(9) . ?
C3 H3 0.9300 . ?
C31 C33 1.364(9) . ?
C31 H31 0.9300 . ?
C36 C35 1.490(9) . ?
C36 C37 1.503(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C10 C11 1.402(8) . ?
C2 C4 1.363(9) . ?
C2 C1 1.387(10) . ?
C2 H2 0.9300 . ?
C41 C42 1.478(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C34 C33 1.381(9) . ?
C34 H34 0.9300 . ?
C4 H4 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C55 C56 1.496(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C33 H33 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C1 H1 0.9300 . ?
C060 H06A 0.9600 . ?
C060 H06B 0.9600 . ?
C060 H06C 0.9600 . ?
C42 C43 1.474(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C37 C38 1.523(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C063 H06D 0.9600 . ?
C063 H06E 0.9600 . ?
C063 H06F 0.9600 . ?
C56 C57 1.543(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C40 C39 1.56(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C57 C58 1.457(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C38 C39 1.476(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O101 C101 1.376(11) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C49A C50A 1.479(16) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C50A C51A 1.502(10) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C51A C52A 1.527(10) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C49B C50B 1.522(10) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C49B H48B 0.90(7) . ?
C50B C51B 1.524(10) . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
C51B C52B 1.521(10) . ?
C51B C52B 1.93(10) 2_454 ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C52B C51B 1.93(10) 2_454 ?
C52B C52B 1.96(19) 2_454 ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C43 C44 1.573(18) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.531(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.518(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
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
O3 Zn2 O4 C30 157.9(5) . . . . ?
N3 Zn2 O4 C30 46.4(9) . . . . ?
O10 Zn2 O4 C30 -104.2(5) . . . . ?
N4 Zn2 O4 C30 5.5(5) . . . . ?
O1 Zn1 O2 C16 -156.5(4) . . . . ?
N2 Zn1 O2 C16 39.4(4) . . . . ?
O9 Zn1 O2 C16 -57.9(4) . . . . ?
N1 Zn1 O2 C16 101.3(5) . . . . ?
O1 Zn1 O9 C063 108.9(6) . . . . ?
O2 Zn1 O9 C063 11.6(6) . . . . ?
N2 Zn1 O9 C063 -77.7(6) . . . . ?
N1 Zn1 O9 C063 -158.8(5) . . . . ?
O4 Zn2 O3 C20 166.1(5) . . . . ?
N3 Zn2 O3 C20 -27.7(5) . . . . ?
O10 Zn2 O3 C20 69.4(5) . . . . ?
N4 Zn2 O3 C20 -95.6(6) . . . . ?
O2 Zn1 O1 C5 -163.2(5) . . . . ?
N2 Zn1 O1 C5 -57.8(9) . . . . ?
O9 Zn1 O1 C5 98.7(5) . . . . ?
N1 Zn1 O1 C5 -9.1(5) . . . . ?
O4 Zn2 N3 C21 137.0(7) . . . . ?
O3 Zn2 N3 C21 24.8(5) . . . . ?
O10 Zn2 N3 C21 -72.6(5) . . . . ?
N4 Zn2 N3 C21 178.7(5) . . . . ?
O4 Zn2 N3 C22 -48.6(9) . . . . ?
O3 Zn2 N3 C22 -160.7(4) . . . . ?
O10 Zn2 N3 C22 101.9(4) . . . . ?
N4 Zn2 N3 C22 -6.9(4) . . . . ?
O4 Zn2 O10 C060 -129.6(5) . . . . ?
O3 Zn2 O10 C060 -33.5(5) . . . . ?
N3 Zn2 O10 C060 57.7(5) . . . . ?
N4 Zn2 O10 C060 139.1(5) . . . . ?
O1 Zn1 N1 C7 6.7(5) . . . . ?
O2 Zn1 N1 C7 110.4(5) . . . . ?
N2 Zn1 N1 C7 174.2(5) . . . . ?
O9 Zn1 N1 C7 -91.4(5) . . . . ?
O1 Zn1 N1 C8 -173.8(4) . . . . ?
O2 Zn1 N1 C8 -70.1(6) . . . . ?
N2 Zn1 N1 C8 -6.3(4) . . . . ?
O9 Zn1 N1 C8 88.2(4) . . . . ?
O4 Zn2 N4 C28 -6.4(5) . . . . ?
O3 Zn2 N4 C28 -106.2(5) . . . . ?
N3 Zn2 N4 C28 -176.6(5) . . . . ?
O10 Zn2 N4 C28 89.6(5) . . . . ?
O4 Zn2 N4 C27 176.7(4) . . . . ?
O3 Zn2 N4 C27 76.9(5) . . . . ?
N3 Zn2 N4 C27 6.6(4) . . . . ?
O10 Zn2 N4 C27 -87.3(4) . . . . ?
O1 Zn1 N2 C14 -138.9(6) . . . . ?
O2 Zn1 N2 C14 -32.3(5) . . . . ?
O9 Zn1 N2 C14 64.7(5) . . . . ?
N1 Zn1 N2 C14 171.4(5) . . . . ?
O1 Zn1 N2 C13 54.3(9) . . . . ?
O2 Zn1 N2 C13 160.8(4) . . . . ?
O9 Zn1 N2 C13 -102.2(4) . . . . ?
N1 Zn1 N2 C13 4.5(4) . . . . ?
C21 N3 C22 C27 -179.3(6) . . . . ?
Zn2 N3 C22 C27 6.3(7) . . . . ?
C21 N3 C22 C23 0.6(9) . . . . ?
Zn2 N3 C22 C23 -173.7(5) . . . . ?
C23 C22 C27 C26 -2.0(9) . . . . ?
N3 C22 C27 C26 177.9(5) . . . . ?
C23 C22 C27 N4 179.4(5) . . . . ?
N3 C22 C27 N4 -0.6(8) . . . . ?
C28 N4 C27 C22 177.8(5) . . . . ?
Zn2 N4 C27 C22 -5.3(6) . . . . ?
C28 N4 C27 C26 -0.6(9) . . . . ?
Zn2 N4 C27 C26 176.3(5) . . . . ?
C27 N4 C28 C29 -178.3(6) . . . . ?
Zn2 N4 C28 C29 5.1(9) . . . . ?
C31 C29 C28 N4 179.7(6) . . . . ?
C30 C29 C28 N4 -0.1(11) . . . . ?
C53 O8 C25 C26 8.3(9) . . . . ?
C53 O8 C25 C24 -173.6(5) . . . . ?
C15 C17 C19 C21 174.4(5) . . . . ?
C15 C17 C19 C20 1.7(9) . . . . ?
C19 C17 C15 C14 -178.7(6) . . . . ?
C19 C17 C15 C16 -2.4(9) . . . . ?
O8 C25 C26 C27 178.7(5) . . . . ?
C24 C25 C26 C27 0.6(9) . . . . ?
C22 C27 C26 C25 1.7(9) . . . . ?
N4 C27 C26 C25 -179.9(6) . . . . ?
Zn2 O3 C20 C18 -163.7(4) . . . . ?
Zn2 O3 C20 C19 16.8(9) . . . . ?
C16 C18 C20 O3 178.7(6) . . . . ?
C16 C18 C20 C19 -1.8(9) . . . . ?
C17 C19 C20 O3 179.9(6) . . . . ?
C21 C19 C20 O3 7.8(10) . . . . ?
C17 C19 C20 C18 0.4(9) . . . . ?
C21 C19 C20 C18 -171.7(5) . . . . ?
C22 N3 C21 C19 174.6(5) . . . . ?
Zn2 N3 C21 C19 -11.5(9) . . . . ?
C17 C19 C21 N3 177.6(6) . . . . ?
C20 C19 C21 N3 -10.2(10) . . . . ?
Zn1 O2 C16 C18 152.2(5) . . . . ?
Zn1 O2 C16 C15 -29.7(7) . . . . ?
C20 C18 C16 O2 179.3(5) . . . . ?
C20 C18 C16 C15 1.1(10) . . . . ?
C17 C15 C16 O2 -177.2(5) . . . . ?
C14 C15 C16 O2 -1.2(10) . . . . ?
C17 C15 C16 C18 1.0(9) . . . . ?
C14 C15 C16 C18 177.0(6) . . . . ?
C27 C22 C23 C24 0.0(9) . . . . ?
N3 C22 C23 C24 -180.0(5) . . . . ?
Zn2 O4 C30 C32 177.9(4) . . . . ?
Zn2 O4 C30 C29 -2.8(9) . . . . ?
C34 C32 C30 O4 -178.6(6) . . . . ?
C34 C32 C30 C29 2.0(10) . . . . ?
C31 C29 C30 O4 178.7(6) . . . . ?
C28 C29 C30 O4 -1.5(10) . . . . ?
C31 C29 C30 C32 -2.0(9) . . . . ?
C28 C29 C30 C32 177.8(6) . . . . ?
C47 O7 C24 C23 -3.8(9) . . . . ?
C47 O7 C24 C25 177.3(6) . . . . ?
C22 C23 C24 O7 -176.6(6) . . . . ?
C22 C23 C24 C25 2.3(9) . . . . ?
O8 C25 C24 O7 -1.9(8) . . . . ?
C26 C25 C24 O7 176.4(5) . . . . ?
O8 C25 C24 C23 179.1(5) . . . . ?
C26 C25 C24 C23 -2.6(9) . . . . ?
C10 C9 C8 C13 1.7(9) . . . . ?
C10 C9 C8 N1 -178.0(5) . . . . ?
C7 N1 C8 C13 -173.3(5) . . . . ?
Zn1 N1 C8 C13 7.1(6) . . . . ?
C7 N1 C8 C9 6.4(9) . . . . ?
Zn1 N1 C8 C9 -173.2(5) . . . . ?
C30 C29 C31 C33 2.1(11) . . . . ?
C28 C29 C31 C33 -177.7(6) . . . . ?
C11 C12 C13 C8 2.9(10) . . . . ?
C11 C12 C13 N2 -177.2(6) . . . . ?
C9 C8 C13 C12 -3.2(9) . . . . ?
N1 C8 C13 C12 176.5(5) . . . . ?
C9 C8 C13 N2 176.9(5) . . . . ?
N1 C8 C13 N2 -3.4(8) . . . . ?
C14 N2 C13 C12 11.3(9) . . . . ?
Zn1 N2 C13 C12 178.0(5) . . . . ?
C14 N2 C13 C8 -168.8(5) . . . . ?
Zn1 N2 C13 C8 -2.1(7) . . . . ?
Zn1 O1 C5 C3 -173.5(4) . . . . ?
Zn1 O1 C5 C6 7.3(9) . . . . ?
C1 C3 C5 O1 179.1(6) . . . . ?
C1 C3 C5 C6 -1.7(10) . . . . ?
C4 C6 C5 O1 180.0(5) . . . . ?
C7 C6 C5 O1 0.4(10) . . . . ?
C4 C6 C5 C3 0.8(9) . . . . ?
C7 C6 C5 C3 -178.8(6) . . . . ?
C8 C9 C10 O5 -178.5(6) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C35 O5 C10 C9 -10.3(9) . . . . ?
C35 O5 C10 C11 171.0(5) . . . . ?
C11 O6 C41 C42 -85.1(8) . . . . ?
C24 O7 C47 C48 173.2(6) . . . . ?
C49A C48 C47 O7 -65.0(10) . . . . ?
C49B C48 C47 O7 -161(2) . . . . ?
C30 C32 C34 C33 -2.1(11) . . . . ?
C1 C2 C4 C6 -1.6(11) . . . . ?
C5 C6 C4 C2 0.8(10) . . . . ?
C7 C6 C4 C2 -179.6(6) . . . . ?
C25 O8 C53 C54 173.1(5) . . . . ?
C55 C54 C53 O8 -179.5(5) . . . . ?
C41 O6 C11 C12 6.3(9) . . . . ?
C41 O6 C11 C10 -173.5(5) . . . . ?
C13 C12 C11 O6 179.2(6) . . . . ?
C13 C12 C11 C10 -1.0(10) . . . . ?
C9 C10 C11 O6 179.3(6) . . . . ?
O5 C10 C11 O6 -2.0(8) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
O5 C10 C11 C12 178.3(6) . . . . ?
C8 N1 C7 C6 178.0(6) . . . . ?
Zn1 N1 C7 C6 -2.5(9) . . . . ?
C4 C6 C7 N1 177.6(6) . . . . ?
C5 C6 C7 N1 -2.7(11) . . . . ?
C13 N2 C14 C15 -178.4(6) . . . . ?
Zn1 N2 C14 C15 15.9(8) . . . . ?
C17 C15 C14 N2 -175.9(6) . . . . ?
C16 C15 C14 N2 8.1(10) . . . . ?
C53 C54 C55 C56 179.7(7) . . . . ?
C29 C31 C33 C34 -2.2(12) . . . . ?
C32 C34 C33 C31 2.1(11) . . . . ?
C10 O5 C35 C36 -173.8(5) . . . . ?
C37 C36 C35 O5 174.0(6) . . . . ?
C5 C3 C1 C2 1.0(11) . . . . ?
C4 C2 C1 C3 0.7(11) . . . . ?
O6 C41 C42 C43 -53.5(10) . . . . ?
C35 C36 C37 C38 -175.1(9) . . . . ?
C54 C55 C56 C57 -172.5(8) . . . . ?
C55 C56 C57 C58 -68.4(13) . . . . ?
C36 C37 C38 C39 163.4(16) . . . . ?
C37 C38 C39 C40 -164.0(18) . . . . ?
C47 C48 C49A C50A -58.9(14) . . . . ?
C49B C48 C49A C50A 49(2) . . . . ?
C48 C49A C50A C51A -60.0(18) . . . . ?
C49A C50A C51A C52A -172.9(14) . . . . ?
C49A C48 C49B C50B 56(5) . . . . ?
C47 C48 C49B C50B 172(4) . . . . ?
C48 C49B C50B C51B 174(6) . . . . ?
C49B C50B C51B C52B -149(15) . . . . ?
C49B C50B C51B C52B -8(15) . . . 2_454 ?
C50B C51B C52B C51B 154(16) . . . 2_454 ?
C52B C51B C52B C51B 0.000(10) 2_454 . . 2_454 ?
C50B C51B C52B C52B 154(16) . . . 2_454 ?
C41 C42 C43 C44 -178.1(10) . . . . ?
C42 C43 C44 C45 55.7(15) . . . . ?
C43 C44 C45 C46 91(3) . . . . ?
