#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/61/7006149.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_7006149
loop_
_publ_author_name
'Champouret, Yohan D. M.'
'Nodes, William J.'
'Scrimshire, Jason A.'
'Singh, Kuldip'
'Solan, Gregory A.'
'Young, Isla'
_publ_section_title
;
 Sterically variable dizinc complexes bearing
 bis(iminopyridyl)phenolate ligands: synthesis, structures and
 reactivity studies.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4565
_journal_page_last               4575
_journal_paper_doi               10.1039/b709385c
_journal_year                    2007
_chemical_formula_moiety         '(C38 H37 Cl3 N4 O Zn2)2(C2 H3 N)'
_chemical_formula_sum            'C42 H43 Cl3 N6 O Zn2'
_chemical_formula_weight         884.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.102(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.894(12)
_cell_length_b                   25.95(2)
_cell_length_c                   13.804(14)
_cell_measurement_reflns_used    852
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.106
_cell_measurement_theta_min      2.202
_cell_volume                     4166(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.1332
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32596
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 10370 reflections(SADABS);Rint 0.0635 before
correction and 0.0487 after
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.523(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         16235
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0166P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                10655
_reflns_number_total             16235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709385c.txt
_cod_data_source_block           06057a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7006149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.97274(6) 0.77062(3) 0.06411(6) 0.0256(2) Uani 1 1 d . . .
Zn2 Zn 0.83625(6) 0.77123(3) 0.25128(5) 0.02506(18) Uani 1 1 d . . .
Cl1 Cl 1.00946(16) 0.80961(8) 0.22847(13) 0.0355(5) Uani 1 1 d . . .
Cl2 Cl 1.10178(15) 0.70932(7) 0.05040(12) 0.0323(4) Uani 1 1 d . . .
Cl3 Cl 0.67554(18) 0.81607(8) 0.19190(14) 0.0523(6) Uani 1 1 d . . .
O1 O 0.8492(4) 0.73446(19) 0.1206(3) 0.0244(11) Uani 1 1 d . . .
N1 N 1.0054(5) 0.8418(2) -0.0037(4) 0.0245(15) Uani 1 1 d . . .
N2 N 0.8458(4) 0.7696(2) -0.0692(3) 0.0264(12) Uani 1 1 d . . .
N3 N 0.8281(4) 0.6945(2) 0.3022(4) 0.0219(13) Uani 1 1 d . . .
N4 N 0.8619(4) 0.7825(2) 0.4107(4) 0.0242(15) Uani 1 1 d . . .
C1 C 1.0810(6) 0.8808(3) 0.0443(5) 0.0284(17) Uani 1 1 d . . .
C2 C 1.1998(6) 0.8770(3) 0.0472(5) 0.0273(17) Uani 1 1 d . . .
C3 C 1.2699(6) 0.9162(3) 0.0965(5) 0.0350(19) Uani 1 1 d . . .
H3 H 1.3505 0.9136 0.1008 0.042 Uiso 1 1 calc R . .
C4 C 1.2294(7) 0.9581(3) 0.1389(5) 0.0367(19) Uani 1 1 d . . .
C5 C 1.1138(7) 0.9602(3) 0.1360(5) 0.040(2) Uani 1 1 d . . .
H5 H 1.0847 0.9885 0.1670 0.048 Uiso 1 1 calc R . .
C6 C 1.0366(7) 0.9227(3) 0.0894(5) 0.0353(19) Uani 1 1 d . . .
C7 C 0.9088(6) 0.9270(3) 0.0878(6) 0.053(2) Uani 1 1 d . . .
H7A H 0.8671 0.9346 0.0203 0.079 Uiso 1 1 calc R . .
H7B H 0.8958 0.9548 0.1323 0.079 Uiso 1 1 calc R . .
H7C H 0.8810 0.8944 0.1098 0.079 Uiso 1 1 calc R . .
C8 C 1.2486(6) 0.8332(3) -0.0024(5) 0.0340(19) Uani 1 1 d . . .
H8A H 1.2191 0.8004 0.0175 0.051 Uiso 1 1 calc R . .
H8B H 1.3326 0.8336 0.0175 0.051 Uiso 1 1 calc R . .
H8C H 1.2257 0.8370 -0.0745 0.051 Uiso 1 1 calc R . .
C9 C 0.9462(6) 0.8470(3) -0.0923(5) 0.0278(18) Uani 1 1 d . . .
C10 C 0.9583(6) 0.8941(3) -0.1557(5) 0.034(2) Uani 1 1 d . . .
H10A H 1.0217 0.9157 -0.1210 0.052 Uiso 1 1 calc R . .
H10B H 0.8867 0.9140 -0.1675 0.052 Uiso 1 1 calc R . .
H10C H 0.9743 0.8828 -0.2192 0.052 Uiso 1 1 calc R . .
C11 C 0.8609(5) 0.8076(3) -0.1331(5) 0.0273(16) Uani 1 1 d . . .
C12 C 0.7949(6) 0.8114(3) -0.2278(5) 0.0325(18) Uani 1 1 d . . .
H12 H 0.8081 0.8378 -0.2719 0.039 Uiso 1 1 calc R . .
C13 C 0.7078(5) 0.7748(3) -0.2563(5) 0.0367(18) Uani 1 1 d . . .
H13 H 0.6610 0.7758 -0.3211 0.044 Uiso 1 1 calc R . .
C14 C 0.6896(6) 0.7372(3) -0.1903(5) 0.0330(18) Uani 1 1 d . . .
H14 H 0.6280 0.7135 -0.2084 0.040 Uiso 1 1 calc R . .
C15 C 0.7628(5) 0.7343(3) -0.0965(5) 0.0251(15) Uani 1 1 d . . .
C16 C 0.7464(6) 0.6921(3) -0.0253(5) 0.0270(19) Uani 1 1 d . . .
C17 C 0.6789(6) 0.6495(3) -0.0654(5) 0.038(2) Uani 1 1 d . . .
H17 H 0.6524 0.6471 -0.1351 0.046 Uiso 1 1 calc R . .
C18 C 0.6504(6) 0.6110(3) -0.0050(5) 0.040(2) Uani 1 1 d . . .
H18 H 0.6023 0.5832 -0.0331 0.047 Uiso 1 1 calc R . .
C19 C 0.6926(6) 0.6132(3) 0.0972(5) 0.0335(18) Uani 1 1 d . . .
H19 H 0.6736 0.5868 0.1387 0.040 Uiso 1 1 calc R . .
C20 C 0.7633(6) 0.6546(3) 0.1390(5) 0.0239(16) Uani 1 1 d . . .
C21 C 0.7877(5) 0.6957(3) 0.0786(5) 0.0259(16) Uani 1 1 d . . .
C22 C 0.8121(6) 0.6515(3) 0.2465(5) 0.0238(17) Uani 1 1 d . . .
C23 C 0.8371(6) 0.6032(3) 0.2920(5) 0.0338(19) Uani 1 1 d . . .
H23 H 0.8269 0.5729 0.2525 0.041 Uiso 1 1 calc R . .
C24 C 0.8758(6) 0.5992(3) 0.3917(6) 0.039(2) Uani 1 1 d . . .
H24 H 0.8944 0.5665 0.4216 0.047 Uiso 1 1 calc R . .
C25 C 0.8878(6) 0.6437(3) 0.4490(5) 0.0317(18) Uani 1 1 d . . .
H25 H 0.9130 0.6418 0.5189 0.038 Uiso 1 1 calc R . .
C26 C 0.8620(6) 0.6909(3) 0.4020(5) 0.0273(17) Uani 1 1 d . . .
C27 C 0.8687(5) 0.7399(3) 0.4587(4) 0.0230(17) Uani 1 1 d . . .
C28 C 0.8803(6) 0.7356(3) 0.5703(4) 0.0344(18) Uani 1 1 d . . .
H28A H 0.9533 0.7188 0.5995 0.052 Uiso 1 1 calc R . .
H28B H 0.8165 0.7151 0.5845 0.052 Uiso 1 1 calc R . .
H28C H 0.8787 0.7701 0.5987 0.052 Uiso 1 1 calc R . .
C29 C 0.8652(6) 0.8306(3) 0.4606(5) 0.0216(16) Uani 1 1 d . . .
C30 C 0.9697(6) 0.8555(3) 0.4972(5) 0.0288(17) Uani 1 1 d . . .
C31 C 0.9673(7) 0.9027(3) 0.5449(5) 0.041(2) Uani 1 1 d . . .
H31 H 1.0382 0.9197 0.5703 0.049 Uiso 1 1 calc R . .
C32 C 0.8671(8) 0.9259(3) 0.5570(5) 0.043(2) Uani 1 1 d . . .
C33 C 0.7667(7) 0.8999(3) 0.5235(5) 0.044(2) Uani 1 1 d . . .
H33 H 0.6968 0.9149 0.5329 0.052 Uiso 1 1 calc R . .
C34 C 0.7627(6) 0.8524(3) 0.4761(5) 0.0308(18) Uani 1 1 d . . .
C35 C 0.6492(6) 0.8248(3) 0.4427(6) 0.045(2) Uani 1 1 d . . .
H35A H 0.6402 0.7988 0.4921 0.068 Uiso 1 1 calc R . .
H35B H 0.6476 0.8079 0.3789 0.068 Uiso 1 1 calc R . .
H35C H 0.5861 0.8498 0.4354 0.068 Uiso 1 1 calc R . .
C36 C 1.0830(5) 0.8315(3) 0.4892(5) 0.039(2) Uani 1 1 d . . .
H36A H 1.0831 0.7950 0.5073 0.058 Uiso 1 1 calc R . .
H36B H 1.1458 0.8493 0.5341 0.058 Uiso 1 1 calc R . .
H36C H 1.0937 0.8347 0.4209 0.058 Uiso 1 1 calc R . .
C37 C 1.3089(8) 1.0000(4) 0.1881(6) 0.059(3) Uani 1 1 d . . .
H37A H 1.3368 0.9915 0.2582 0.089 Uiso 1 1 calc R . .
H37B H 1.2673 1.0329 0.1826 0.089 Uiso 1 1 calc R . .
H37C H 1.3743 1.0030 0.1555 0.089 Uiso 1 1 calc R . .
C38 C 0.8740(9) 0.9776(3) 0.6098(6) 0.068(3) Uani 1 1 d . . .
H38A H 0.9468 0.9798 0.6586 0.102 Uiso 1 1 calc R . .
H38B H 0.8097 0.9808 0.6437 0.102 Uiso 1 1 calc R . .
H38C H 0.8701 1.0054 0.5613 0.102 Uiso 1 1 calc R . .
Zn1A Zn 0.76846(6) 0.22923(3) 0.26677(5) 0.02434(18) Uani 1 1 d . . .
Zn2A Zn 0.63027(6) 0.22965(3) 0.45269(5) 0.02501(18) Uani 1 1 d . . .
Cl1A Cl 0.80715(16) 0.19345(7) 0.43302(12) 0.0354(5) Uani 1 1 d . . .
Cl2A Cl 0.89623(15) 0.29044(7) 0.25157(12) 0.0335(4) Uani 1 1 d . . .
Cl3A Cl 0.47491(17) 0.18047(8) 0.39800(13) 0.0462(5) Uani 1 1 d . . .
O1A O 0.6399(3) 0.26436(17) 0.3208(3) 0.0217(10) Uani 1 1 d . . .
N1A N 0.8034(5) 0.1583(2) 0.2031(4) 0.0283(15) Uani 1 1 d . . .
N2A N 0.6441(4) 0.2277(2) 0.1322(4) 0.0266(12) Uani 1 1 d . . .
N3A N 0.6200(4) 0.3068(2) 0.5000(4) 0.0230(13) Uani 1 1 d . . .
N4A N 0.6577(4) 0.2209(2) 0.6122(4) 0.0185(13) Uani 1 1 d . . .
C1A C 0.8807(6) 0.1184(3) 0.2538(5) 0.0306(18) Uani 1 1 d . . .
C2A C 0.9957(7) 0.1207(3) 0.2541(5) 0.0320(19) Uani 1 1 d . . .
C3A C 1.0672(7) 0.0813(3) 0.3014(5) 0.037(2) Uani 1 1 d . . .
H3A H 1.1472 0.0822 0.3020 0.045 Uiso 1 1 calc R . .
C4A C 1.0222(8) 0.0412(3) 0.3473(6) 0.047(2) Uani 1 1 d . . .
C5A C 0.9055(7) 0.0411(3) 0.3478(5) 0.046(2) Uani 1 1 d . . .
H5A H 0.8752 0.0142 0.3814 0.055 Uiso 1 1 calc R . .
C6A C 0.8330(7) 0.0786(3) 0.3011(5) 0.040(2) Uani 1 1 d . . .
C7A C 0.7062(7) 0.0773(3) 0.3004(7) 0.065(3) Uani 1 1 d . . .
H7A1 H 0.6895 0.0481 0.3403 0.098 Uiso 1 1 calc R . .
H7A2 H 0.6628 0.0734 0.2322 0.098 Uiso 1 1 calc R . .
H7A3 H 0.6837 0.1094 0.3284 0.098 Uiso 1 1 calc R . .
C8A C 1.0457(6) 0.1646(3) 0.2028(5) 0.0325(19) Uani 1 1 d . . .
H8A1 H 1.0176 0.1619 0.1309 0.049 Uiso 1 1 calc R . .
H8A2 H 1.1298 0.1624 0.2184 0.049 Uiso 1 1 calc R . .
H8A3 H 1.0216 0.1977 0.2261 0.049 Uiso 1 1 calc R . .
C9A C 0.7468(6) 0.1499(3) 0.1149(5) 0.0284(18) Uani 1 1 d . . .
C10A C 0.7561(6) 0.1025(3) 0.0530(5) 0.038(2) Uani 1 1 d . . .
H10D H 0.8139 0.0791 0.0903 0.057 Uiso 1 1 calc R . .
H10E H 0.7789 0.1128 -0.0085 0.057 Uiso 1 1 calc R . .
H10F H 0.6815 0.0850 0.0370 0.057 Uiso 1 1 calc R . .
C11A C 0.6603(6) 0.1886(3) 0.0713(5) 0.0252(16) Uani 1 1 d . . .
C12A C 0.5933(6) 0.1845(3) -0.0244(5) 0.0308(18) Uani 1 1 d . . .
H12A H 0.6069 0.1579 -0.0677 0.037 Uiso 1 1 calc R . .
C13A C 0.5068(6) 0.2201(3) -0.0548(5) 0.0351(19) Uani 1 1 d . . .
H13A H 0.4602 0.2183 -0.1196 0.042 Uiso 1 1 calc R . .
C14A C 0.4889(6) 0.2577(3) 0.0086(5) 0.0263(18) Uani 1 1 d . . .
H14A H 0.4278 0.2814 -0.0116 0.032 Uiso 1 1 calc R . .
C15A C 0.5595(5) 0.2621(3) 0.1041(5) 0.0255(17) Uani 1 1 d . . .
C16A C 0.5424(6) 0.3052(3) 0.1700(5) 0.0191(17) Uani 1 1 d . . .
C17A C 0.4779(6) 0.3479(3) 0.1295(5) 0.0289(18) Uani 1 1 d . . .
H17A H 0.4529 0.3500 0.0596 0.035 Uiso 1 1 calc R . .
C18A C 0.4489(6) 0.3874(3) 0.1869(5) 0.0341(18) Uani 1 1 d . . .
H18A H 0.4024 0.4152 0.1568 0.041 Uiso 1 1 calc R . .
C19A C 0.4872(5) 0.3860(3) 0.2864(5) 0.0330(18) Uani 1 1 d . . .
H19A H 0.4673 0.4133 0.3257 0.040 Uiso 1 1 calc R . .
C20A C 0.5549(6) 0.3457(3) 0.3325(5) 0.0248(16) Uani 1 1 d . . .
C21A C 0.5810(5) 0.3035(3) 0.2757(5) 0.0217(16) Uani 1 1 d . . .
C22A C 0.6008(5) 0.3493(3) 0.4413(5) 0.0201(15) Uani 1 1 d . . .
C23A C 0.6250(5) 0.3978(3) 0.4849(5) 0.0284(17) Uani 1 1 d . . .
H23A H 0.6158 0.4277 0.4442 0.034 Uiso 1 1 calc R . .
C24A C 0.6619(6) 0.4030(3) 0.5858(5) 0.0331(19) Uani 1 1 d . . .
H24A H 0.6772 0.4362 0.6144 0.040 Uiso 1 1 calc R . .
C25A C 0.6764(6) 0.3602(3) 0.6445(5) 0.0278(17) Uani 1 1 d . . .
H25A H 0.7011 0.3629 0.7144 0.033 Uiso 1 1 calc R . .
C26A C 0.6539(5) 0.3122(3) 0.5988(5) 0.0238(16) Uani 1 1 d . . .
C27A C 0.6617(5) 0.2637(3) 0.6581(5) 0.0230(16) Uani 1 1 d . . .
C28A C 0.6754(5) 0.2689(3) 0.7688(4) 0.0350(18) Uani 1 1 d . . .
H28D H 0.6800 0.2346 0.7989 0.053 Uiso 1 1 calc R . .
H28E H 0.6092 0.2874 0.7835 0.053 Uiso 1 1 calc R . .
H28F H 0.7460 0.2881 0.7958 0.053 Uiso 1 1 calc R . .
C29A C 0.6592(6) 0.1734(3) 0.6651(5) 0.0215(17) Uani 1 1 d . . .
C30A C 0.7630(6) 0.1476(3) 0.6981(4) 0.0236(17) Uani 1 1 d . . .
C31A C 0.7619(6) 0.1001(3) 0.7450(5) 0.0368(19) Uani 1 1 d . . .
H31A H 0.8321 0.0820 0.7662 0.044 Uiso 1 1 calc R . .
C32A C 0.6597(7) 0.0785(3) 0.7618(5) 0.042(2) Uani 1 1 d . . .
C33A C 0.5596(6) 0.1062(3) 0.7312(5) 0.040(2) Uani 1 1 d . . .
H33A H 0.4901 0.0926 0.7442 0.049 Uiso 1 1 calc R . .
C34A C 0.5555(6) 0.1534(3) 0.6821(5) 0.0294(17) Uani 1 1 d . . .
C35A C 0.4444(5) 0.1825(3) 0.6530(5) 0.0354(19) Uani 1 1 d . . .
H35D H 0.4489 0.2143 0.6918 0.053 Uiso 1 1 calc R . .
H35E H 0.3811 0.1612 0.6659 0.053 Uiso 1 1 calc R . .
H35F H 0.4306 0.1910 0.5823 0.053 Uiso 1 1 calc R . .
C36A C 0.8757(5) 0.1703(3) 0.6882(5) 0.0361(19) Uani 1 1 d . . .
H36D H 0.9059 0.1919 0.7461 0.054 Uiso 1 1 calc R . .
H36E H 0.8647 0.1914 0.6280 0.054 Uiso 1 1 calc R . .
H36F H 0.9304 0.1426 0.6841 0.054 Uiso 1 1 calc R . .
C37A C 1.0982(8) -0.0025(3) 0.3968(6) 0.063(3) Uani 1 1 d . . .
H37D H 1.1752 0.0109 0.4250 0.095 Uiso 1 1 calc R . .
H37E H 1.1036 -0.0291 0.3476 0.095 Uiso 1 1 calc R . .
H37F H 1.0649 -0.0174 0.4497 0.095 Uiso 1 1 calc R . .
C38A C 0.6581(9) 0.0258(3) 0.8067(7) 0.075(3) Uani 1 1 d . . .
H38D H 0.5950 0.0237 0.8422 0.112 Uiso 1 1 calc R . .
H38E H 0.7313 0.0196 0.8530 0.112 Uiso 1 1 calc R . .
H38F H 0.6469 -0.0002 0.7541 0.112 Uiso 1 1 calc R . .
N5 N 0.3011(9) 0.9937(4) 0.6765(7) 0.109(4) Uani 1 1 d . . .
C39 C 0.2846(10) 0.9653(4) 0.7322(8) 0.078(4) Uani 1 1 d . . .
C40 C 0.2594(9) 0.9278(4) 0.8036(8) 0.118(5) Uani 1 1 d . . .
H40A H 0.1907 0.9386 0.8269 0.177 Uiso 1 1 calc R . .
H40B H 0.3248 0.9257 0.8601 0.177 Uiso 1 1 calc R . .
H40C H 0.2459 0.8940 0.7719 0.177 Uiso 1 1 calc R . .
N6 N 0.583(3) 0.9858(18) 0.065(3) 0.115(13) Uani 0.50 1 d P A 1
N6A N 0.528(4) 0.9862(18) 0.030(4) 0.22(3) Uani 0.50 1 d P A 2
C41 C 0.6058(17) 0.9667(9) 0.1293(16) 0.136(10) Uani 1 1 d . . .
C42 C 0.6444(15) 0.9476(6) 0.2248(14) 0.193(10) Uani 1 1 d . A .
H42A H 0.6328 0.9736 0.2732 0.289 Uiso 1 1 calc R . .
H42B H 0.7264 0.9393 0.2348 0.289 Uiso 1 1 calc R . .
H42C H 0.6012 0.9164 0.2335 0.289 Uiso 1 1 calc R . .
N7 N 0.0620(7) 0.0149(3) 0.8549(6) 0.068(2) Uani 1 1 d . . .
C43 C 0.0531(7) 0.0431(3) 0.9144(7) 0.047(2) Uani 1 1 d . . .
C44 C 0.0437(7) 0.0802(3) 0.9901(6) 0.053(2) Uani 1 1 d . . .
H44A H 0.0025 0.1108 0.9593 0.079 Uiso 1 1 calc R . .
H44B H 0.1208 0.0902 1.0257 0.079 Uiso 1 1 calc R . .
H44C H 0.0013 0.0649 1.0367 0.079 Uiso 1 1 calc R . .
N8 N 0.4505(12) 0.4964(6) 0.5432(17) 0.249(11) Uani 1 1 d . . .
C45 C 0.5004(14) 0.5254(7) 0.5273(16) 0.160(10) Uani 1 1 d . . .
C46 C 0.5878(13) 0.5604(5) 0.5074(8) 0.143(6) Uani 1 1 d . . .
H46A H 0.6476 0.5647 0.5675 0.214 Uiso 1 1 calc R . .
H46B H 0.5528 0.5939 0.4868 0.214 Uiso 1 1 calc R . .
H46C H 0.6220 0.5462 0.4544 0.214 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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 N2 83.51(19) . . ?
O1 Zn1 N1 141.0(2) . . ?
N2 Zn1 N1 78.1(2) . . ?
O1 Zn1 Cl2 105.48(15) . . ?
N2 Zn1 Cl2 107.01(16) . . ?
N1 Zn1 Cl2 112.63(16) . . ?
O1 Zn1 Cl1 80.65(13) . . ?
N2 Zn1 Cl1 140.20(15) . . ?
N1 Zn1 Cl1 91.99(18) . . ?
Cl2 Zn1 Cl1 112.34(8) . . ?
O1 Zn2 N3 82.7(2) . . ?
O1 Zn2 N4 157.0(2) . . ?
N3 Zn2 N4 78.3(2) . . ?
O1 Zn2 Cl3 97.71(14) . . ?
N3 Zn2 Cl3 120.92(16) . . ?
N4 Zn2 Cl3 103.18(16) . . ?
O1 Zn2 Cl1 81.52(13) . . ?
N3 Zn2 Cl1 122.74(15) . . ?
N4 Zn2 Cl1 97.86(14) . . ?
Cl3 Zn2 Cl1 115.59(11) . . ?
Zn2 Cl1 Zn1 87.60(7) . . ?
C21 O1 Zn1 124.7(4) . . ?
C21 O1 Zn2 127.1(4) . . ?
Zn1 O1 Zn2 108.2(2) . . ?
C9 N1 C1 122.4(6) . . ?
C9 N1 Zn1 113.1(5) . . ?
C1 N1 Zn1 124.4(4) . . ?
C15 N2 C11 120.1(5) . . ?
C15 N2 Zn1 126.9(4) . . ?
C11 N2 Zn1 112.8(4) . . ?
C22 N3 C26 120.0(6) . . ?
C22 N3 Zn2 126.8(5) . . ?
C26 N3 Zn2 112.2(5) . . ?
C27 N4 C29 120.9(6) . . ?
C27 N4 Zn2 112.8(4) . . ?
C29 N4 Zn2 126.2(4) . . ?
C2 C1 C6 120.5(7) . . ?
C2 C1 N1 119.8(6) . . ?
C6 C1 N1 119.7(6) . . ?
C3 C2 C1 117.2(6) . . ?
C3 C2 C8 121.5(6) . . ?
C1 C2 C8 121.3(6) . . ?
C4 C3 C2 123.9(7) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 117.4(7) . . ?
C5 C4 C37 121.1(7) . . ?
C3 C4 C37 121.5(8) . . ?
C4 C5 C6 123.0(7) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 118.0(7) . . ?
C5 C6 C7 120.9(7) . . ?
C1 C6 C7 121.1(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C11 119.3(7) . . ?
N1 C9 C10 122.1(7) . . ?
C11 C9 C10 118.6(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 122.7(7) . . ?
N2 C11 C9 115.5(6) . . ?
C12 C11 C9 121.6(7) . . ?
C11 C12 C13 117.2(7) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N2 C15 C14 120.0(7) . . ?
N2 C15 C16 120.0(6) . . ?
C14 C15 C16 120.0(6) . . ?
C17 C16 C21 119.8(7) . . ?
C17 C16 C15 117.0(6) . . ?
C21 C16 C15 123.1(7) . . ?
C18 C17 C16 121.4(7) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 119.7(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.2(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 C22 116.4(6) . . ?
C21 C20 C22 123.0(6) . . ?
O1 C21 C16 122.8(6) . . ?
O1 C21 C20 118.8(6) . . ?
C16 C21 C20 118.3(7) . . ?
N3 C22 C23 119.5(7) . . ?
N3 C22 C20 120.5(6) . . ?
C23 C22 C20 119.9(7) . . ?
C24 C23 C22 121.0(8) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.0(7) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 118.7(7) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N3 C26 C25 121.6(7) . . ?
N3 C26 C27 116.6(6) . . ?
C25 C26 C27 121.8(6) . . ?
N4 C27 C26 118.3(6) . . ?
N4 C27 C28 124.7(6) . . ?
C26 C27 C28 117.0(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 119.8(6) . . ?
C30 C29 N4 120.8(6) . . ?
C34 C29 N4 119.4(6) . . ?
C31 C30 C29 118.1(7) . . ?
C31 C30 C36 120.3(7) . . ?
C29 C30 C36 121.6(6) . . ?
C32 C31 C30 123.1(7) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C33 C32 C31 117.4(8) . . ?
C33 C32 C38 123.7(8) . . ?
C31 C32 C38 118.9(8) . . ?
C32 C33 C34 122.6(8) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C29 118.9(7) . . ?
C33 C34 C35 120.2(7) . . ?
C29 C34 C35 120.9(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4 C37 H37A 109.5 . . ?
C4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1A Zn1A N2A 83.72(19) . . ?
O1A Zn1A N1A 139.76(19) . . ?
N2A Zn1A N1A 77.3(2) . . ?
O1A Zn1A Cl2A 106.94(15) . . ?
N2A Zn1A Cl2A 107.11(16) . . ?
N1A Zn1A Cl2A 112.44(17) . . ?
O1A Zn1A Cl1A 80.46(13) . . ?
N2A Zn1A Cl1A 141.30(15) . . ?
N1A Zn1A Cl1A 92.58(17) . . ?
Cl2A Zn1A Cl1A 111.23(8) . . ?
O1A Zn2A N3A 82.90(19) . . ?
O1A Zn2A N4A 156.96(19) . . ?
N3A Zn2A N4A 78.0(2) . . ?
O1A Zn2A Cl3A 98.40(13) . . ?
N3A Zn2A Cl3A 123.06(15) . . ?
N4A Zn2A Cl3A 102.73(15) . . ?
O1A Zn2A Cl1A 81.78(13) . . ?
N3A Zn2A Cl1A 121.32(15) . . ?
N4A Zn2A Cl1A 97.26(14) . . ?
Cl3A Zn2A Cl1A 115.09(10) . . ?
Zn2A Cl1A Zn1A 87.69(7) . . ?
C21A O1A Zn1A 122.4(4) . . ?
C21A O1A Zn2A 129.4(4) . . ?
Zn1A O1A Zn2A 108.14(19) . . ?
C9A N1A C1A 119.2(6) . . ?
C9A N1A Zn1A 115.6(5) . . ?
C1A N1A Zn1A 125.1(4) . . ?
C15A N2A C11A 121.0(5) . . ?
C15A N2A Zn1A 125.8(5) . . ?
C11A N2A Zn1A 113.2(4) . . ?
C26A N3A C22A 119.8(6) . . ?
C26A N3A Zn2A 112.7(5) . . ?
C22A N3A Zn2A 126.6(4) . . ?
C27A N4A C29A 120.1(6) . . ?
C27A N4A Zn2A 113.3(5) . . ?
C29A N4A Zn2A 126.2(4) . . ?
C2A C1A C6A 122.1(7) . . ?
C2A C1A N1A 120.0(7) . . ?
C6A C1A N1A 117.9(7) . . ?
C1A C2A C3A 118.6(7) . . ?
C1A C2A C8A 121.1(7) . . ?
C3A C2A C8A 120.3(7) . . ?
C4A C3A C2A 120.5(8) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 119.2(7) . . ?
C3A C4A C37A 121.1(8) . . ?
C5A C4A C37A 119.8(8) . . ?
C6A C5A C4A 121.8(8) . . ?
C6A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 . . ?
C5A C6A C1A 117.8(8) . . ?
C5A C6A C7A 121.2(7) . . ?
C1A C6A C7A 121.0(7) . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C2A C8A H8A1 109.5 . . ?
C2A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C2A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N1A C9A C11A 117.2(7) . . ?
N1A C9A C10A 126.0(7) . . ?
C11A C9A C10A 116.7(6) . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N2A C11A C12A 121.0(6) . . ?
N2A C11A C9A 115.7(6) . . ?
C12A C11A C9A 123.1(6) . . ?
C13A C12A C11A 118.6(6) . . ?
C13A C12A H12A 120.7 . . ?
C11A C12A H12A 120.7 . . ?
C14A C13A C12A 119.5(6) . . ?
C14A C13A H13A 120.2 . . ?
C12A C13A H13A 120.2 . . ?
C13A C14A C15A 121.2(7) . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A H14A 119.4 . . ?
N2A C15A C14A 118.6(6) . . ?
N2A C15A C16A 121.1(6) . . ?
C14A C15A C16A 120.2(6) . . ?
C17A C16A C21A 117.6(6) . . ?
C17A C16A C15A 119.2(6) . . ?
C21A C16A C15A 123.0(6) . . ?
C18A C17A C16A 122.8(6) . . ?
C18A C17A H17A 118.6 . . ?
C16A C17A H17A 118.6 . . ?
C19A C18A C17A 119.4(7) . . ?
C19A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C18A C19A C20A 121.5(7) . . ?
C18A C19A H19A 119.2 . . ?
C20A C19A H19A 119.2 . . ?
C19A C20A C21A 120.1(6) . . ?
C19A C20A C22A 118.0(6) . . ?
C21A C20A C22A 121.9(6) . . ?
O1A C21A C20A 119.5(6) . . ?
O1A C21A C16A 122.0(6) . . ?
C20A C21A C16A 118.5(6) . . ?
N3A C22A C23A 118.7(6) . . ?
N3A C22A C20A 122.1(6) . . ?
C23A C22A C20A 119.2(6) . . ?
C24A C23A C22A 121.1(7) . . ?
C24A C23A H23A 119.5 . . ?
C22A C23A H23A 119.5 . . ?
C25A C24A C23A 119.7(7) . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A H24A 120.2 . . ?
C24A C25A C26A 118.0(6) . . ?
C24A C25A H25A 121.0 . . ?
C26A C25A H25A 121.0 . . ?
N3A C26A C25A 122.6(7) . . ?
N3A C26A C27A 116.0(6) . . ?
C25A C26A C27A 121.3(6) . . ?
N4A C27A C26A 118.1(6) . . ?
N4A C27A C28A 124.5(7) . . ?
C26A C27A C28A 117.4(6) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C30A C29A C34A 121.1(7) . . ?
C30A C29A N4A 119.8(6) . . ?
C34A C29A N4A 119.1(6) . . ?
C31A C30A C29A 118.9(7) . . ?
C31A C30A C36A 119.1(6) . . ?
C29A C30A C36A 121.9(7) . . ?
C30A C31A C32A 121.6(7) . . ?
C30A C31A H31A 119.2 . . ?
C32A C31A H31A 119.2 . . ?
C33A C32A C31A 117.6(7) . . ?
C33A C32A C38A 121.1(8) . . ?
C31A C32A C38A 121.3(8) . . ?
C32A C33A C34A 123.2(7) . . ?
C32A C33A H33A 118.4 . . ?
C34A C33A H33A 118.4 . . ?
C33A C34A C29A 117.6(7) . . ?
C33A C34A C35A 120.7(7) . . ?
C29A C34A C35A 121.6(6) . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C30A C36A H36D 109.5 . . ?
C30A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C30A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C4A C37A H37D 109.5 . . ?
C4A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C4A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C32A C38A H38D 109.5 . . ?
C32A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C32A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N5 C39 C40 178.3(15) . . ?
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 . . ?
N6 C41 C42 171(4) . . ?
N6 C41 N6A 21(4) . . ?
C42 C41 N6A 164(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 C44 178.6(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 170(2) . . ?
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 2.031(4) . ?
Zn1 N2 2.121(5) . ?
Zn1 N1 2.143(6) . ?
Zn1 Cl2 2.246(2) . ?
Zn1 Cl1 2.439(3) . ?
Zn2 O1 2.075(4) . ?
Zn2 N3 2.120(6) . ?
Zn2 N4 2.177(6) . ?
Zn2 Cl3 2.241(3) . ?
Zn2 Cl1 2.368(3) . ?
O1 C21 1.307(7) . ?
N1 C9 1.285(8) . ?
N1 C1 1.421(9) . ?
N2 C15 1.342(8) . ?
N2 C11 1.360(8) . ?
N3 C22 1.348(8) . ?
N3 C26 1.355(8) . ?
N4 C27 1.283(8) . ?
N4 C29 1.424(8) . ?
C1 C2 1.408(9) . ?
C1 C6 1.411(9) . ?
C2 C3 1.398(9) . ?
C2 C8 1.505(9) . ?
C3 C4 1.371(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(9) . ?
C4 C37 1.507(10) . ?
C5 C6 1.399(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.519(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.468(9) . ?
C9 C10 1.526(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.380(8) . ?
C12 C13 1.401(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.511(10) . ?
C16 C17 1.408(10) . ?
C16 C21 1.418(9) . ?
C17 C18 1.388(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.421(9) . ?
C20 C22 1.478(9) . ?
C22 C23 1.404(10) . ?
C23 C24 1.361(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.486(9) . ?
C27 C28 1.521(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.397(9) . ?
C29 C34 1.400(9) . ?
C30 C31 1.395(10) . ?
C30 C36 1.508(9) . ?
C31 C32 1.377(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.364(10) . ?
C32 C38 1.520(10) . ?
C33 C34 1.394(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.512(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Zn1A O1A 2.051(4) . ?
Zn1A N2A 2.118(5) . ?
Zn1A N1A 2.119(6) . ?
Zn1A Cl2A 2.238(2) . ?
Zn1A Cl1A 2.429(3) . ?
Zn2A O1A 2.056(4) . ?
Zn2A N3A 2.118(6) . ?
Zn2A N4A 2.169(5) . ?
Zn2A Cl3A 2.242(2) . ?
Zn2A Cl1A 2.371(3) . ?
O1A C21A 1.314(7) . ?
N1A C9A 1.279(8) . ?
N1A C1A 1.461(9) . ?
N2A C15A 1.341(8) . ?
N2A C11A 1.356(8) . ?
N3A C26A 1.345(8) . ?
N3A C22A 1.359(8) . ?
N4A C27A 1.273(8) . ?
N4A C29A 1.431(8) . ?
C1A C2A 1.368(9) . ?
C1A C6A 1.405(9) . ?
C2A C3A 1.400(9) . ?
C2A C8A 1.527(10) . ?
C3A C4A 1.383(10) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.389(11) . ?
C4A C37A 1.521(10) . ?
C5A C6A 1.368(10) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.507(10) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A C11A 1.472(9) . ?
C9A C10A 1.516(9) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.398(8) . ?
C12A C13A 1.380(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.356(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.411(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.483(9) . ?
C16A C17A 1.397(9) . ?
C16A C21A 1.435(8) . ?
C17A C18A 1.381(9) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.354(9) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.390(9) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.419(9) . ?
C20A C22A 1.489(8) . ?
C22A C23A 1.400(9) . ?
C23A C24A 1.376(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.366(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.396(9) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.494(9) . ?
C27A C28A 1.508(8) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A C30A 1.394(9) . ?
C29A C34A 1.403(9) . ?
C30A C31A 1.393(9) . ?
C30A C36A 1.498(9) . ?
C31A C32A 1.402(10) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.379(9) . ?
C32A C38A 1.503(11) . ?
C33A C34A 1.396(9) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.501(9) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
N5 C39 1.111(12) . ?
C39 C40 1.461(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N6 C41 1.00(4) . ?
N6A C41 1.57(6) . ?
C41 C42 1.39(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N7 C43 1.122(10) . ?
C43 C44 1.443(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N8 C45 1.01(3) . ?
C45 C46 1.45(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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 Zn2 Cl1 Zn1 9.58(14) . . . . ?
N3 Zn2 Cl1 Zn1 85.23(18) . . . . ?
N4 Zn2 Cl1 Zn1 166.31(17) . . . . ?
Cl3 Zn2 Cl1 Zn1 -84.95(10) . . . . ?
O1 Zn1 Cl1 Zn2 -9.81(14) . . . . ?
N2 Zn1 Cl1 Zn2 58.1(3) . . . . ?
N1 Zn1 Cl1 Zn2 131.71(16) . . . . ?
Cl2 Zn1 Cl1 Zn2 -112.80(10) . . . . ?
N2 Zn1 O1 C21 46.7(5) . . . . ?
N1 Zn1 O1 C21 108.5(5) . . . . ?
Cl2 Zn1 O1 C21 -59.2(5) . . . . ?
Cl1 Zn1 O1 C21 -170.0(5) . . . . ?
N2 Zn1 O1 Zn2 -131.6(3) . . . . ?
N1 Zn1 O1 Zn2 -69.7(4) . . . . ?
Cl2 Zn1 O1 Zn2 122.54(18) . . . . ?
Cl1 Zn1 O1 Zn2 11.80(16) . . . . ?
N3 Zn2 O1 C21 44.9(5) . . . . ?
N4 Zn2 O1 C21 79.6(7) . . . . ?
Cl3 Zn2 O1 C21 -75.4(5) . . . . ?
Cl1 Zn2 O1 C21 169.7(5) . . . . ?
N3 Zn2 O1 Zn1 -136.9(2) . . . . ?
N4 Zn2 O1 Zn1 -102.3(5) . . . . ?
Cl3 Zn2 O1 Zn1 102.74(19) . . . . ?
Cl1 Zn2 O1 Zn1 -12.13(17) . . . . ?
O1 Zn1 N1 C9 -71.1(6) . . . . ?
N2 Zn1 N1 C9 -7.5(5) . . . . ?
Cl2 Zn1 N1 C9 96.1(5) . . . . ?
Cl1 Zn1 N1 C9 -148.6(5) . . . . ?
O1 Zn1 N1 C1 106.7(5) . . . . ?
N2 Zn1 N1 C1 170.2(5) . . . . ?
Cl2 Zn1 N1 C1 -86.1(5) . . . . ?
Cl1 Zn1 N1 C1 29.1(5) . . . . ?
O1 Zn1 N2 C15 -30.0(5) . . . . ?
N1 Zn1 N2 C15 -175.5(5) . . . . ?
Cl2 Zn1 N2 C15 74.2(5) . . . . ?
Cl1 Zn1 N2 C15 -96.9(6) . . . . ?
O1 Zn1 N2 C11 155.3(4) . . . . ?
N1 Zn1 N2 C11 9.8(4) . . . . ?
Cl2 Zn1 N2 C11 -100.5(4) . . . . ?
Cl1 Zn1 N2 C11 88.3(4) . . . . ?
O1 Zn2 N3 C22 -12.5(5) . . . . ?
N4 Zn2 N3 C22 -179.4(6) . . . . ?
Cl3 Zn2 N3 C22 82.2(5) . . . . ?
Cl1 Zn2 N3 C22 -87.5(6) . . . . ?
O1 Zn2 N3 C26 156.0(4) . . . . ?
N4 Zn2 N3 C26 -10.9(4) . . . . ?
Cl3 Zn2 N3 C26 -109.4(4) . . . . ?
Cl1 Zn2 N3 C26 81.0(4) . . . . ?
O1 Zn2 N4 C27 -30.2(7) . . . . ?
N3 Zn2 N4 C27 4.9(4) . . . . ?
Cl3 Zn2 N4 C27 124.3(4) . . . . ?
Cl1 Zn2 N4 C27 -117.0(4) . . . . ?
O1 Zn2 N4 C29 153.0(5) . . . . ?
N3 Zn2 N4 C29 -171.9(5) . . . . ?
Cl3 Zn2 N4 C29 -52.5(5) . . . . ?
Cl1 Zn2 N4 C29 66.2(5) . . . . ?
C9 N1 C1 C2 -98.9(8) . . . . ?
Zn1 N1 C1 C2 83.5(7) . . . . ?
C9 N1 C1 C6 81.6(9) . . . . ?
Zn1 N1 C1 C6 -96.0(7) . . . . ?
C6 C1 C2 C3 0.2(10) . . . . ?
N1 C1 C2 C3 -179.3(6) . . . . ?
C6 C1 C2 C8 -178.6(6) . . . . ?
N1 C1 C2 C8 1.9(10) . . . . ?
C1 C2 C3 C4 -2.0(10) . . . . ?
C8 C2 C3 C4 176.9(7) . . . . ?
C2 C3 C4 C5 2.9(11) . . . . ?
C2 C3 C4 C37 -177.9(7) . . . . ?
C3 C4 C5 C6 -2.1(11) . . . . ?
C37 C4 C5 C6 178.7(7) . . . . ?
C4 C5 C6 C1 0.5(11) . . . . ?
C4 C5 C6 C7 -179.7(7) . . . . ?
C2 C1 C6 C5 0.4(10) . . . . ?
N1 C1 C6 C5 179.9(6) . . . . ?
C2 C1 C6 C7 -179.4(6) . . . . ?
N1 C1 C6 C7 0.1(10) . . . . ?
C1 N1 C9 C11 -173.6(6) . . . . ?
Zn1 N1 C9 C11 4.2(8) . . . . ?
C1 N1 C9 C10 4.0(10) . . . . ?
Zn1 N1 C9 C10 -178.1(5) . . . . ?
C15 N2 C11 C12 -1.2(9) . . . . ?
Zn1 N2 C11 C12 173.9(5) . . . . ?
C15 N2 C11 C9 174.1(6) . . . . ?
Zn1 N2 C11 C9 -10.7(7) . . . . ?
N1 C9 C11 N2 4.5(9) . . . . ?
C10 C9 C11 N2 -173.2(6) . . . . ?
N1 C9 C11 C12 179.8(6) . . . . ?
C10 C9 C11 C12 2.1(10) . . . . ?
N2 C11 C12 C13 1.5(10) . . . . ?
C9 C11 C12 C13 -173.5(6) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C12 C13 C14 C15 -3.3(10) . . . . ?
C11 N2 C15 C14 -1.5(9) . . . . ?
Zn1 N2 C15 C14 -175.9(4) . . . . ?
C11 N2 C15 C16 179.9(6) . . . . ?
Zn1 N2 C15 C16 5.5(9) . . . . ?
C13 C14 C15 N2 3.7(10) . . . . ?
C13 C14 C15 C16 -177.7(6) . . . . ?
N2 C15 C16 C17 -164.7(6) . . . . ?
C14 C15 C16 C17 16.7(9) . . . . ?
N2 C15 C16 C21 20.5(10) . . . . ?
C14 C15 C16 C21 -158.1(7) . . . . ?
C21 C16 C17 C18 0.8(11) . . . . ?
C15 C16 C17 C18 -174.2(6) . . . . ?
C16 C17 C18 C19 -2.4(11) . . . . ?
C17 C18 C19 C20 0.4(11) . . . . ?
C18 C19 C20 C21 3.3(10) . . . . ?
C18 C19 C20 C22 -174.9(6) . . . . ?
Zn1 O1 C21 C16 -38.4(8) . . . . ?
Zn2 O1 C21 C16 139.5(5) . . . . ?
Zn1 O1 C21 C20 139.8(5) . . . . ?
Zn2 O1 C21 C20 -42.3(8) . . . . ?
C17 C16 C21 O1 -179.0(6) . . . . ?
C15 C16 C21 O1 -4.3(10) . . . . ?
C17 C16 C21 C20 2.8(10) . . . . ?
C15 C16 C21 C20 177.5(6) . . . . ?
C19 C20 C21 O1 176.9(6) . . . . ?
C22 C20 C21 O1 -5.0(10) . . . . ?
C19 C20 C21 C16 -4.8(10) . . . . ?
C22 C20 C21 C16 173.2(6) . . . . ?
C26 N3 C22 C23 -3.5(9) . . . . ?
Zn2 N3 C22 C23 164.1(5) . . . . ?
C26 N3 C22 C20 173.4(6) . . . . ?
Zn2 N3 C22 C20 -18.9(9) . . . . ?
C19 C20 C22 N3 -145.9(6) . . . . ?
C21 C20 C22 N3 36.0(10) . . . . ?
C19 C20 C22 C23 31.0(9) . . . . ?
C21 C20 C22 C23 -147.1(7) . . . . ?
N3 C22 C23 C24 0.8(10) . . . . ?
C20 C22 C23 C24 -176.2(6) . . . . ?
C22 C23 C24 C25 1.6(11) . . . . ?
C23 C24 C25 C26 -1.4(11) . . . . ?
C22 N3 C26 C25 3.9(10) . . . . ?
Zn2 N3 C26 C25 -165.5(5) . . . . ?
C22 N3 C26 C27 -175.3(6) . . . . ?
Zn2 N3 C26 C27 15.3(7) . . . . ?
C24 C25 C26 N3 -1.4(10) . . . . ?
C24 C25 C26 C27 177.8(6) . . . . ?
C29 N4 C27 C26 178.6(6) . . . . ?
Zn2 N4 C27 C26 1.7(7) . . . . ?
C29 N4 C27 C28 0.3(10) . . . . ?
Zn2 N4 C27 C28 -176.7(5) . . . . ?
N3 C26 C27 N4 -11.8(9) . . . . ?
C25 C26 C27 N4 169.1(6) . . . . ?
N3 C26 C27 C28 166.7(5) . . . . ?
C25 C26 C27 C28 -12.5(9) . . . . ?
C27 N4 C29 C30 89.4(8) . . . . ?
Zn2 N4 C29 C30 -94.1(7) . . . . ?
C27 N4 C29 C34 -88.4(8) . . . . ?
Zn2 N4 C29 C34 88.1(7) . . . . ?
C34 C29 C30 C31 -2.5(10) . . . . ?
N4 C29 C30 C31 179.7(6) . . . . ?
C34 C29 C30 C36 175.2(6) . . . . ?
N4 C29 C30 C36 -2.6(10) . . . . ?
C29 C30 C31 C32 -0.4(11) . . . . ?
C36 C30 C31 C32 -178.2(7) . . . . ?
C30 C31 C32 C33 2.5(11) . . . . ?
C30 C31 C32 C38 -179.7(7) . . . . ?
C31 C32 C33 C34 -1.8(12) . . . . ?
C38 C32 C33 C34 -179.4(7) . . . . ?
C32 C33 C34 C29 -1.1(11) . . . . ?
C32 C33 C34 C35 178.6(7) . . . . ?
C30 C29 C34 C33 3.3(10) . . . . ?
N4 C29 C34 C33 -178.9(6) . . . . ?
C30 C29 C34 C35 -176.4(6) . . . . ?
N4 C29 C34 C35 1.5(10) . . . . ?
O1A Zn2A Cl1A Zn1A -9.45(13) . . . . ?
N3A Zn2A Cl1A Zn1A -85.92(18) . . . . ?
N4A Zn2A Cl1A Zn1A -166.22(16) . . . . ?
Cl3A Zn2A Cl1A Zn1A 86.02(10) . . . . ?
O1A Zn1A Cl1A Zn2A 9.51(13) . . . . ?
N2A Zn1A Cl1A Zn2A -57.7(3) . . . . ?
N1A Zn1A Cl1A Zn2A -130.60(16) . . . . ?
Cl2A Zn1A Cl1A Zn2A 114.09(10) . . . . ?
N2A Zn1A O1A C21A -49.4(5) . . . . ?
N1A Zn1A O1A C21A -111.2(5) . . . . ?
Cl2A Zn1A O1A C21A 56.7(4) . . . . ?
Cl1A Zn1A O1A C21A 166.1(4) . . . . ?
N2A Zn1A O1A Zn2A 133.0(2) . . . . ?
N1A Zn1A O1A Zn2A 71.1(3) . . . . ?
Cl2A Zn1A O1A Zn2A -120.99(16) . . . . ?
Cl1A Zn1A O1A Zn2A -11.56(15) . . . . ?
N3A Zn2A O1A C21A -42.5(5) . . . . ?
N4A Zn2A O1A C21A -76.4(7) . . . . ?
Cl3A Zn2A O1A C21A 80.0(5) . . . . ?
Cl1A Zn2A O1A C21A -165.6(5) . . . . ?
N3A Zn2A O1A Zn1A 135.0(2) . . . . ?
N4A Zn2A O1A Zn1A 101.0(5) . . . . ?
Cl3A Zn2A O1A Zn1A -102.52(18) . . . . ?
Cl1A Zn2A O1A Zn1A 11.80(15) . . . . ?
O1A Zn1A N1A C9A 70.7(6) . . . . ?
N2A Zn1A N1A C9A 6.7(5) . . . . ?
Cl2A Zn1A N1A C9A -96.8(5) . . . . ?
Cl1A Zn1A N1A C9A 149.0(5) . . . . ?
O1A Zn1A N1A C1A -105.8(5) . . . . ?
N2A Zn1A N1A C1A -169.8(6) . . . . ?
Cl2A Zn1A N1A C1A 86.7(5) . . . . ?
Cl1A Zn1A N1A C1A -27.6(5) . . . . ?
O1A Zn1A N2A C15A 30.0(5) . . . . ?
N1A Zn1A N2A C15A 174.2(5) . . . . ?
Cl2A Zn1A N2A C15A -75.9(5) . . . . ?
Cl1A Zn1A N2A C15A 96.1(6) . . . . ?
O1A Zn1A N2A C11A -153.1(4) . . . . ?
N1A Zn1A N2A C11A -8.8(4) . . . . ?
Cl2A Zn1A N2A C11A 101.1(4) . . . . ?
Cl1A Zn1A N2A C11A -86.9(5) . . . . ?
O1A Zn2A N3A C26A -156.5(4) . . . . ?
N4A Zn2A N3A C26A 10.6(4) . . . . ?
Cl3A Zn2A N3A C26A 108.1(4) . . . . ?
Cl1A Zn2A N3A C26A -80.6(4) . . . . ?
O1A Zn2A N3A C22A 13.0(5) . . . . ?
N4A Zn2A N3A C22A -179.9(5) . . . . ?
Cl3A Zn2A N3A C22A -82.5(5) . . . . ?
Cl1A Zn2A N3A C22A 88.8(5) . . . . ?
O1A Zn2A N4A C27A 30.8(8) . . . . ?
N3A Zn2A N4A C27A -3.7(4) . . . . ?
Cl3A Zn2A N4A C27A -125.3(4) . . . . ?
Cl1A Zn2A N4A C27A 116.8(4) . . . . ?
O1A Zn2A N4A C29A -156.0(5) . . . . ?
N3A Zn2A N4A C29A 169.5(5) . . . . ?
Cl3A Zn2A N4A C29A 47.9(5) . . . . ?
Cl1A Zn2A N4A C29A -70.0(5) . . . . ?
C9A N1A C1A C2A 97.0(8) . . . . ?
Zn1A N1A C1A C2A -86.5(7) . . . . ?
C9A N1A C1A C6A -83.0(8) . . . . ?
Zn1A N1A C1A C6A 93.5(7) . . . . ?
C6A C1A C2A C3A 1.4(10) . . . . ?
N1A C1A C2A C3A -178.6(6) . . . . ?
C6A C1A C2A C8A -179.5(6) . . . . ?
N1A C1A C2A C8A 0.5(10) . . . . ?
C1A C2A C3A C4A -0.4(11) . . . . ?
C8A C2A C3A C4A -179.5(7) . . . . ?
C2A C3A C4A C5A -1.4(12) . . . . ?
C2A C3A C4A C37A 178.5(7) . . . . ?
C3A C4A C5A C6A 2.2(12) . . . . ?
C37A C4A C5A C6A -177.6(7) . . . . ?
C4A C5A C6A C1A -1.3(11) . . . . ?
C4A C5A C6A C7A 178.7(7) . . . . ?
C2A C1A C6A C5A -0.6(11) . . . . ?
N1A C1A C6A C5A 179.4(6) . . . . ?
C2A C1A C6A C7A 179.5(7) . . . . ?
N1A C1A C6A C7A -0.6(10) . . . . ?
C1A N1A C9A C11A 173.2(6) . . . . ?
Zn1A N1A C9A C11A -3.6(8) . . . . ?
C1A N1A C9A C10A -3.5(10) . . . . ?
Zn1A N1A C9A C10A 179.8(5) . . . . ?
C15A N2A C11A C12A 3.3(9) . . . . ?
Zn1A N2A C11A C12A -173.8(5) . . . . ?
C15A N2A C11A C9A -173.0(6) . . . . ?
Zn1A N2A C11A C9A 9.8(7) . . . . ?
N1A C9A C11A N2A -4.3(9) . . . . ?
C10A C9A C11A N2A 172.6(6) . . . . ?
N1A C9A C11A C12A 179.4(6) . . . . ?
C10A C9A C11A C12A -3.6(9) . . . . ?
N2A C11A C12A C13A -2.4(10) . . . . ?
C9A C11A C12A C13A 173.6(6) . . . . ?
C11A C12A C13A C14A -0.2(10) . . . . ?
C12A C13A C14A C15A 2.1(10) . . . . ?
C11A N2A C15A C14A -1.5(9) . . . . ?
Zn1A N2A C15A C14A 175.3(4) . . . . ?
C11A N2A C15A C16A -179.3(6) . . . . ?
Zn1A N2A C15A C16A -2.5(9) . . . . ?
C13A C14A C15A N2A -1.3(10) . . . . ?
C13A C14A C15A C16A 176.6(6) . . . . ?
N2A C15A C16A C17A 161.5(6) . . . . ?
C14A C15A C16A C17A -16.3(10) . . . . ?
N2A C15A C16A C21A -23.9(10) . . . . ?
C14A C15A C16A C21A 158.3(6) . . . . ?
C21A C16A C17A C18A -1.2(10) . . . . ?
C15A C16A C17A C18A 173.8(6) . . . . ?
C16A C17A C18A C19A 2.4(11) . . . . ?
C17A C18A C19A C20A -0.2(11) . . . . ?
C18A C19A C20A C21A -3.0(10) . . . . ?
C18A C19A C20A C22A 175.4(6) . . . . ?
Zn1A O1A C21A C20A -138.0(5) . . . . ?
Zn2A O1A C21A C20A 39.1(8) . . . . ?
Zn1A O1A C21A C16A 41.5(7) . . . . ?
Zn2A O1A C21A C16A -141.4(5) . . . . ?
C19A C20A C21A O1A -176.4(6) . . . . ?
C22A C20A C21A O1A 5.3(9) . . . . ?
C19A C20A C21A C16A 4.1(9) . . . . ?
C22A C20A C21A C16A -174.3(6) . . . . ?
C17A C16A C21A O1A 178.4(6) . . . . ?
C15A C16A C21A O1A 3.7(10) . . . . ?
C17A C16A C21A C20A -2.0(9) . . . . ?
C15A C16A C21A C20A -176.7(6) . . . . ?
C26A N3A C22A C23A 4.6(9) . . . . ?
Zn2A N3A C22A C23A -164.1(4) . . . . ?
C26A N3A C22A C20A -175.4(5) . . . . ?
Zn2A N3A C22A C20A 15.8(8) . . . . ?
C19A C20A C22A N3A 149.2(6) . . . . ?
C21A C20A C22A N3A -32.4(9) . . . . ?
C19A C20A C22A C23A -30.8(9) . . . . ?
C21A C20A C22A C23A 147.6(6) . . . . ?
N3A C22A C23A C24A -3.4(10) . . . . ?
C20A C22A C23A C24A 176.7(6) . . . . ?
C22A C23A C24A C25A 0.7(10) . . . . ?
C23A C24A C25A C26A 0.6(10) . . . . ?
C22A N3A C26A C25A -3.4(9) . . . . ?
Zn2A N3A C26A C25A 166.8(5) . . . . ?
C22A N3A C26A C27A 174.1(5) . . . . ?
Zn2A N3A C26A C27A -15.6(6) . . . . ?
C24A C25A C26A N3A 0.7(10) . . . . ?
C24A C25A C26A C27A -176.7(6) . . . . ?
C29A N4A C27A C26A -177.0(6) . . . . ?
Zn2A N4A C27A C26A -3.3(7) . . . . ?
C29A N4A C27A C28A 4.0(9) . . . . ?
Zn2A N4A C27A C28A 177.6(4) . . . . ?
N3A C26A C27A N4A 13.1(8) . . . . ?
C25A C26A C27A N4A -169.3(6) . . . . ?
N3A C26A C27A C28A -167.8(5) . . . . ?
C25A C26A C27A C28A 9.8(9) . . . . ?
C27A N4A C29A C30A -95.4(8) . . . . ?
Zn2A N4A C29A C30A 91.8(7) . . . . ?
C27A N4A C29A C34A 85.2(8) . . . . ?
Zn2A N4A C29A C34A -87.6(7) . . . . ?
C34A C29A C30A C31A 2.6(10) . . . . ?
N4A C29A C30A C31A -176.8(6) . . . . ?
C34A C29A C30A C36A -174.8(6) . . . . ?
N4A C29A C30A C36A 5.8(10) . . . . ?
C29A C30A C31A C32A -1.5(10) . . . . ?
C36A C30A C31A C32A 176.0(6) . . . . ?
C30A C31A C32A C33A -0.8(11) . . . . ?
C30A C31A C32A C38A 176.1(7) . . . . ?
C31A C32A C33A C34A 2.1(11) . . . . ?
C38A C32A C33A C34A -174.8(7) . . . . ?
C32A C33A C34A C29A -1.0(11) . . . . ?
C32A C33A C34A C35A -178.4(7) . . . . ?
C30A C29A C34A C33A -1.4(10) . . . . ?
N4A C29A C34A C33A 178.0(6) . . . . ?
C30A C29A C34A C35A 175.9(6) . . . . ?
N4A C29A C34A C35A -4.7(10) . . . . ?
