#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/61/7006150.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_7006150
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         '(C36 H33 Cl3 N4 O Zn2) 2.5(C2 H3 N)'
_chemical_formula_sum            'C41 H40.5 Cl3 N6.5 O Zn2'
_chemical_formula_weight         877.39
_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                96.318(6)
_cell_angle_beta                 90.532(7)
_cell_angle_gamma                101.770(7)
_cell_formula_units_Z            4
_cell_length_a                   11.756(4)
_cell_length_b                   13.837(5)
_cell_length_c                   25.758(10)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.193
_cell_measurement_theta_min      2.267
_cell_volume                     4075(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 11746 reflections(SADABS);Rint 0.1369 before
correction and 0.0521 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         14208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0661
_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)+(0.0885P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                9530
_reflns_number_total             14208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709385c.txt
_cod_data_source_block           06058a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_original_formula_sum        'C41 H40.50 Cl3 N6.50 O Zn2'
_cod_database_code               7006150
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 0.86262(5) 0.15579(4) 0.47704(2) 0.02009(16) Uani 1 1 d . . .
Zn2 Zn 0.72272(5) 0.34324(4) 0.47799(2) 0.01967(16) Uani 1 1 d . . .
Cl1 Cl 0.89360(12) 0.31241(9) 0.43720(5) 0.0247(3) Uani 1 1 d . . .
Cl2 Cl 0.99505(12) 0.16377(10) 0.54115(5) 0.0300(3) Uani 1 1 d . . .
Cl3 Cl 0.56256(13) 0.28455(10) 0.42703(5) 0.0326(3) Uani 1 1 d . . .
O1 O 0.7351(3) 0.2160(2) 0.51070(13) 0.0211(8) Uani 1 1 d . . .
N1 N 0.8981(4) 0.0744(3) 0.40654(16) 0.0211(10) Uani 1 1 d . . .
N2 N 0.7411(4) 0.0209(3) 0.47721(16) 0.0198(10) Uani 1 1 d . . .
N3 N 0.7252(4) 0.4068(3) 0.55696(16) 0.0202(10) Uani 1 1 d . . .
N4 N 0.7527(4) 0.5012(3) 0.47110(16) 0.0183(9) Uani 1 1 d . . .
C1 C 0.9740(5) 0.1155(4) 0.3675(2) 0.0229(12) Uani 1 1 d . . .
C2 C 1.0929(5) 0.1262(4) 0.3745(2) 0.0240(12) Uani 1 1 d . . .
C3 C 1.1662(5) 0.1714(4) 0.3380(2) 0.0314(14) Uani 1 1 d . . .
H3 H 1.2480 0.1780 0.3415 0.038 Uiso 1 1 calc R . .
C4 C 1.1170(6) 0.2075(4) 0.2956(2) 0.0364(15) Uani 1 1 d . . .
H4 H 1.1659 0.2395 0.2707 0.044 Uiso 1 1 calc R . .
C5 C 0.9984(6) 0.1961(4) 0.2905(2) 0.0332(14) Uani 1 1 d . . .
H5 H 0.9669 0.2212 0.2619 0.040 Uiso 1 1 calc R . .
C6 C 0.9238(5) 0.1498(4) 0.3253(2) 0.0297(14) Uani 1 1 d . . .
C7 C 0.7943(5) 0.1356(4) 0.3186(2) 0.0368(15) Uani 1 1 d . . .
H7A H 0.7757 0.1696 0.2892 0.055 Uiso 1 1 calc R . .
H7B H 0.7627 0.1633 0.3506 0.055 Uiso 1 1 calc R . .
H7C H 0.7601 0.0645 0.3116 0.055 Uiso 1 1 calc R . .
C8 C 1.1436(5) 0.0854(4) 0.4193(2) 0.0294(13) Uani 1 1 d . . .
H8A H 1.1196 0.1158 0.4524 0.044 Uiso 1 1 calc R . .
H8B H 1.2286 0.1005 0.4181 0.044 Uiso 1 1 calc R . .
H8C H 1.1155 0.0132 0.4164 0.044 Uiso 1 1 calc R . .
C9 C 0.8430(5) -0.0165(4) 0.3993(2) 0.0229(12) Uani 1 1 d . . .
C10 C 0.8571(5) -0.0887(4) 0.3534(2) 0.0311(14) Uani 1 1 d . . .
H10A H 0.9149 -0.0560 0.3303 0.047 Uiso 1 1 calc R . .
H10B H 0.7824 -0.1119 0.3341 0.047 Uiso 1 1 calc R . .
H10C H 0.8831 -0.1455 0.3655 0.047 Uiso 1 1 calc R . .
C11 C 0.7555(5) -0.0503(4) 0.4394(2) 0.0216(12) Uani 1 1 d . . .
C12 C 0.6937(5) -0.1457(4) 0.4354(2) 0.0267(13) Uani 1 1 d . . .
H12 H 0.7083 -0.1948 0.4090 0.032 Uiso 1 1 calc R . .
C13 C 0.6078(5) -0.1679(4) 0.4718(2) 0.0295(14) Uani 1 1 d . . .
H13 H 0.5632 -0.2335 0.4709 0.035 Uiso 1 1 calc R . .
C14 C 0.5882(5) -0.0957(4) 0.5086(2) 0.0276(13) Uani 1 1 d . . .
H14 H 0.5264 -0.1103 0.5319 0.033 Uiso 1 1 calc R . .
C15 C 0.6580(4) 0.0004(4) 0.5126(2) 0.0214(12) Uani 1 1 d . . .
C16 C 0.6429(5) 0.0786(4) 0.55485(19) 0.0226(12) Uani 1 1 d . . .
C17 C 0.5804(5) 0.0470(4) 0.5986(2) 0.0312(14) Uani 1 1 d . . .
H17 H 0.5549 -0.0221 0.6007 0.037 Uiso 1 1 calc R . .
C18 C 0.5559(5) 0.1140(5) 0.6382(2) 0.0352(15) Uani 1 1 d . . .
H18 H 0.5112 0.0910 0.6666 0.042 Uiso 1 1 calc R . .
C19 C 0.5957(5) 0.2139(4) 0.6368(2) 0.0296(14) Uani 1 1 d . . .
H19 H 0.5778 0.2596 0.6643 0.035 Uiso 1 1 calc R . .
C20 C 0.6633(4) 0.2501(4) 0.59511(19) 0.0202(12) Uani 1 1 d . . .
C21 C 0.6809(4) 0.1818(4) 0.55205(19) 0.0221(12) Uani 1 1 d . . .
C22 C 0.7133(4) 0.3569(4) 0.5994(2) 0.0227(12) Uani 1 1 d . . .
C23 C 0.7477(5) 0.4089(4) 0.6495(2) 0.0270(13) Uani 1 1 d . . .
H23 H 0.7430 0.3735 0.6793 0.032 Uiso 1 1 calc R . .
C24 C 0.7877(5) 0.5094(4) 0.6553(2) 0.0265(13) Uani 1 1 d . . .
H24 H 0.8106 0.5440 0.6889 0.032 Uiso 1 1 calc R . .
C25 C 0.7943(5) 0.5607(4) 0.6115(2) 0.0260(13) Uani 1 1 d . . .
H25 H 0.8197 0.6308 0.6147 0.031 Uiso 1 1 calc R . .
C26 C 0.7631(4) 0.5068(4) 0.5635(2) 0.0198(12) Uani 1 1 d . . .
C27 C 0.7662(4) 0.5569(4) 0.5148(2) 0.0210(12) Uani 1 1 d . . .
C28 C 0.7817(5) 0.6682(4) 0.5216(2) 0.0286(13) Uani 1 1 d . . .
H28A H 0.7844 0.6925 0.4872 0.043 Uiso 1 1 calc R . .
H28B H 0.8544 0.6976 0.5413 0.043 Uiso 1 1 calc R . .
H28C H 0.7163 0.6870 0.5406 0.043 Uiso 1 1 calc R . .
C29 C 0.7546(5) 0.5483(4) 0.42310(19) 0.0187(11) Uani 1 1 d . . .
C30 C 0.8621(5) 0.5817(4) 0.4013(2) 0.0215(12) Uani 1 1 d . . .
C31 C 0.8595(6) 0.6265(4) 0.3549(2) 0.0343(15) Uani 1 1 d . . .
H31 H 0.9306 0.6506 0.3388 0.041 Uiso 1 1 calc R . .
C32 C 0.7588(6) 0.6361(4) 0.3326(2) 0.0372(16) Uani 1 1 d . . .
H32 H 0.7601 0.6649 0.3007 0.045 Uiso 1 1 calc R . .
C33 C 0.6545(6) 0.6050(4) 0.3551(2) 0.0345(15) Uani 1 1 d . . .
H33 H 0.5845 0.6131 0.3390 0.041 Uiso 1 1 calc R . .
C34 C 0.6506(5) 0.5611(4) 0.4021(2) 0.0255(13) Uani 1 1 d . . .
C35 C 0.5373(5) 0.5334(5) 0.4287(2) 0.0366(15) Uani 1 1 d . . .
H35A H 0.5281 0.4656 0.4381 0.055 Uiso 1 1 calc R . .
H35B H 0.4730 0.5371 0.4050 0.055 Uiso 1 1 calc R . .
H35C H 0.5369 0.5796 0.4604 0.055 Uiso 1 1 calc R . .
C36 C 0.9741(5) 0.5736(4) 0.4265(2) 0.0330(14) Uani 1 1 d . . .
H36A H 0.9798 0.6061 0.4624 0.049 Uiso 1 1 calc R . .
H36B H 1.0391 0.6060 0.4068 0.049 Uiso 1 1 calc R . .
H36C H 0.9768 0.5033 0.4267 0.049 Uiso 1 1 calc R . .
Zn1A Zn 0.25433(6) 0.68520(5) 0.94721(2) 0.02740(18) Uani 1 1 d . . .
Zn2A Zn 0.39826(6) 0.59929(5) 0.85023(2) 0.02624(17) Uani 1 1 d . . .
Cl1A Cl 0.42235(14) 0.75873(11) 0.89649(6) 0.0373(4) Uani 1 1 d . . .
Cl2A Cl 0.11851(14) 0.77648(12) 0.94034(7) 0.0452(4) Uani 1 1 d . . .
Cl3A Cl 0.46433(16) 0.49112(13) 0.89383(6) 0.0496(5) Uani 1 1 d . . .
O1A O 0.2374(3) 0.5875(3) 0.88318(14) 0.0288(9) Uani 1 1 d . . .
N1A N 0.3436(4) 0.7228(3) 1.02044(18) 0.0296(11) Uani 1 1 d . . .
N2A N 0.1946(4) 0.5552(3) 0.98467(17) 0.0254(11) Uani 1 1 d . . .
N3A N 0.2949(4) 0.5734(3) 0.77952(17) 0.0252(11) Uani 1 1 d . . .
N4A N 0.5247(4) 0.6311(3) 0.79163(17) 0.0260(11) Uani 1 1 d . . .
C1A C 0.4290(6) 0.8124(4) 1.0353(2) 0.0326(14) Uani 1 1 d . . .
C2A C 0.5450(6) 0.8078(5) 1.0277(2) 0.0416(17) Uani 1 1 d . . .
C3A C 0.6280(6) 0.8958(6) 1.0412(3) 0.0524(19) Uani 1 1 d . . .
H3A H 0.7083 0.8949 1.0382 0.063 Uiso 1 1 calc R . .
C4A C 0.5950(8) 0.9842(6) 1.0587(3) 0.058(2) Uani 1 1 d . . .
H4A H 0.6517 1.0441 1.0654 0.069 Uiso 1 1 calc R . .
C5A C 0.4801(7) 0.9844(5) 1.0664(3) 0.054(2) Uani 1 1 d . . .
H5A H 0.4588 1.0443 1.0806 0.064 Uiso 1 1 calc R . .
C6A C 0.3929(6) 0.8995(5) 1.0542(2) 0.0407(16) Uani 1 1 d . . .
C7A C 0.2677(7) 0.9005(5) 1.0636(3) 0.060(2) Uani 1 1 d . . .
H7A1 H 0.2439 0.8683 1.0949 0.090 Uiso 1 1 calc R . .
H7A2 H 0.2200 0.8645 1.0334 0.090 Uiso 1 1 calc R . .
H7A3 H 0.2572 0.9693 1.0686 0.090 Uiso 1 1 calc R . .
C8A C 0.5838(6) 0.7128(5) 1.0091(3) 0.0504(18) Uani 1 1 d . . .
H8A1 H 0.5651 0.6659 1.0351 0.076 Uiso 1 1 calc R . .
H8A2 H 0.6679 0.7272 1.0043 0.076 Uiso 1 1 calc R . .
H8A3 H 0.5435 0.6837 0.9758 0.076 Uiso 1 1 calc R . .
C9A C 0.3122(5) 0.6621(4) 1.0537(2) 0.0303(14) Uani 1 1 d . . .
C10A C 0.3514(6) 0.6813(5) 1.1110(2) 0.0380(15) Uani 1 1 d . . .
H10D H 0.3946 0.7499 1.1188 0.057 Uiso 1 1 calc R . .
H10E H 0.4016 0.6356 1.1183 0.057 Uiso 1 1 calc R . .
H10F H 0.2831 0.6707 1.1329 0.057 Uiso 1 1 calc R . .
C11A C 0.2359(5) 0.5656(4) 1.0358(2) 0.0276(13) Uani 1 1 d . . .
C12A C 0.2137(6) 0.4879(5) 1.0656(2) 0.0394(16) Uani 1 1 d . . .
H12A H 0.2436 0.4957 1.1005 0.047 Uiso 1 1 calc R . .
C13A C 0.1473(6) 0.3981(5) 1.0439(2) 0.0464(18) Uani 1 1 d . . .
H13A H 0.1296 0.3441 1.0643 0.056 Uiso 1 1 calc R . .
C14A C 0.1071(5) 0.3869(4) 0.9930(2) 0.0367(15) Uani 1 1 d . . .
H14A H 0.0626 0.3248 0.9778 0.044 Uiso 1 1 calc R . .
C15A C 0.1320(5) 0.4676(4) 0.9637(2) 0.0272(13) Uani 1 1 d . . .
C16A C 0.0929(5) 0.4523(4) 0.9075(2) 0.0270(13) Uani 1 1 d . . .
C17A C 0.0017(5) 0.3744(4) 0.8905(2) 0.0316(14) Uani 1 1 d . . .
H17A H -0.0397 0.3365 0.9154 0.038 Uiso 1 1 calc R . .
C18A C -0.0312(5) 0.3501(5) 0.8377(2) 0.0378(15) Uani 1 1 d . . .
H18A H -0.0944 0.2966 0.8270 0.045 Uiso 1 1 calc R . .
C19A C 0.0295(5) 0.4052(4) 0.8011(2) 0.0293(14) Uani 1 1 d . . .
H19A H 0.0095 0.3879 0.7650 0.035 Uiso 1 1 calc R . .
C20A C 0.1179(5) 0.4842(4) 0.8166(2) 0.0241(12) Uani 1 1 d . . .
C21A C 0.1519(5) 0.5109(4) 0.8703(2) 0.0247(13) Uani 1 1 d . . .
C22A C 0.1782(5) 0.5438(4) 0.7763(2) 0.0231(12) Uani 1 1 d . . .
C23A C 0.1160(5) 0.5643(4) 0.7337(2) 0.0268(13) Uani 1 1 d . . .
H23A H 0.0336 0.5456 0.7318 0.032 Uiso 1 1 calc R . .
C24A C 0.1748(5) 0.6120(4) 0.6940(2) 0.0291(14) Uani 1 1 d . . .
H24A H 0.1329 0.6271 0.6653 0.035 Uiso 1 1 calc R . .
C25A C 0.2946(5) 0.6373(4) 0.6968(2) 0.0261(13) Uani 1 1 d . . .
H25A H 0.3365 0.6675 0.6694 0.031 Uiso 1 1 calc R . .
C26A C 0.3532(5) 0.6177(4) 0.7406(2) 0.0255(13) Uani 1 1 d . . .
C27A C 0.4811(5) 0.6377(4) 0.7465(2) 0.0242(12) Uani 1 1 d . . .
C28A C 0.5521(5) 0.6594(5) 0.6993(2) 0.0342(15) Uani 1 1 d . . .
H28D H 0.5457 0.7247 0.6896 0.051 Uiso 1 1 calc R . .
H28E H 0.5233 0.6083 0.6701 0.051 Uiso 1 1 calc R . .
H28F H 0.6337 0.6594 0.7074 0.051 Uiso 1 1 calc R . .
C29A C 0.6452(5) 0.6313(5) 0.7995(2) 0.0313(14) Uani 1 1 d . . .
C30A C 0.7234(5) 0.7184(5) 0.8203(2) 0.0381(16) Uani 1 1 d . . .
C31A C 0.8388(6) 0.7111(6) 0.8300(2) 0.0463(18) Uani 1 1 d . . .
H31A H 0.8938 0.7684 0.8442 0.056 Uiso 1 1 calc R . .
C32A C 0.8731(6) 0.6224(7) 0.8194(3) 0.053(2) Uani 1 1 d . . .
H32A H 0.9518 0.6194 0.8262 0.064 Uiso 1 1 calc R . .
C33A C 0.7961(6) 0.5375(6) 0.7992(2) 0.0431(17) Uani 1 1 d . . .
H33A H 0.8218 0.4768 0.7920 0.052 Uiso 1 1 calc R . .
C34A C 0.6806(5) 0.5411(5) 0.7892(2) 0.0357(15) Uani 1 1 d . . .
C35A C 0.5970(6) 0.4484(5) 0.7674(2) 0.0410(17) Uani 1 1 d . . .
H35D H 0.6383 0.3936 0.7613 0.061 Uiso 1 1 calc R . .
H35E H 0.5624 0.4592 0.7343 0.061 Uiso 1 1 calc R . .
H35F H 0.5354 0.4316 0.7922 0.061 Uiso 1 1 calc R . .
C36A C 0.6864(6) 0.8160(5) 0.8295(3) 0.0495(18) Uani 1 1 d . . .
H36D H 0.7505 0.8664 0.8466 0.074 Uiso 1 1 calc R . .
H36E H 0.6190 0.8094 0.8519 0.074 Uiso 1 1 calc R . .
H36F H 0.6655 0.8361 0.7960 0.074 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 83.90(16) . . ?
O1 Zn1 N1 140.66(16) . . ?
N2 Zn1 N1 77.96(17) . . ?
O1 Zn1 Cl2 105.33(11) . . ?
N2 Zn1 Cl2 107.75(12) . . ?
N1 Zn1 Cl2 113.34(13) . . ?
O1 Zn1 Cl1 80.25(10) . . ?
N2 Zn1 Cl1 140.93(12) . . ?
N1 Zn1 Cl1 92.29(12) . . ?
Cl2 Zn1 Cl1 110.82(5) . . ?
O1 Zn2 N3 83.92(15) . . ?
O1 Zn2 N4 157.12(15) . . ?
N3 Zn2 N4 77.25(16) . . ?
O1 Zn2 Cl3 99.51(11) . . ?
N3 Zn2 Cl3 125.34(13) . . ?
N4 Zn2 Cl3 101.94(12) . . ?
O1 Zn2 Cl1 81.61(10) . . ?
N3 Zn2 Cl1 121.83(12) . . ?
N4 Zn2 Cl1 97.29(11) . . ?
Cl3 Zn2 Cl1 112.56(6) . . ?
Zn2 Cl1 Zn1 87.50(5) . . ?
C21 O1 Zn1 121.8(3) . . ?
C21 O1 Zn2 127.8(3) . . ?
Zn1 O1 Zn2 109.89(15) . . ?
C9 N1 C1 120.4(4) . . ?
C9 N1 Zn1 115.1(3) . . ?
C1 N1 Zn1 124.4(3) . . ?
C11 N2 C15 119.8(4) . . ?
C11 N2 Zn1 114.1(3) . . ?
C15 N2 Zn1 126.0(4) . . ?
C22 N3 C26 119.1(4) . . ?
C22 N3 Zn2 126.2(3) . . ?
C26 N3 Zn2 113.5(3) . . ?
C27 N4 C29 118.2(4) . . ?
C27 N4 Zn2 114.6(3) . . ?
C29 N4 Zn2 127.1(3) . . ?
C2 C1 C6 122.6(5) . . ?
C2 C1 N1 119.4(5) . . ?
C6 C1 N1 117.8(5) . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 C8 121.2(5) . . ?
C3 C2 C8 119.8(5) . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.4(6) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 117.1(6) . . ?
C5 C6 C7 121.9(5) . . ?
C1 C6 C7 121.0(5) . . ?
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 C10 124.5(5) . . ?
N1 C9 C11 116.9(5) . . ?
C10 C9 C11 118.6(5) . . ?
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 123.7(5) . . ?
N2 C11 C9 115.0(4) . . ?
C12 C11 C9 121.2(5) . . ?
C11 C12 C13 117.0(5) . . ?
C11 C12 H12 121.5 . . ?
C13 C12 H12 121.5 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N2 C15 C14 118.5(5) . . ?
N2 C15 C16 119.9(5) . . ?
C14 C15 C16 121.6(5) . . ?
C17 C16 C21 118.9(5) . . ?
C17 C16 C15 117.1(5) . . ?
C21 C16 C15 123.9(5) . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 C22 117.6(5) . . ?
C21 C20 C22 123.5(4) . . ?
O1 C21 C16 121.6(5) . . ?
O1 C21 C20 119.3(5) . . ?
C16 C21 C20 119.1(5) . . ?
N3 C22 C23 119.5(5) . . ?
N3 C22 C20 121.4(5) . . ?
C23 C22 C20 119.0(5) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 118.2(5) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
N3 C26 C25 123.2(5) . . ?
N3 C26 C27 115.5(4) . . ?
C25 C26 C27 121.2(5) . . ?
N4 C27 C26 117.3(5) . . ?
N4 C27 C28 125.8(5) . . ?
C26 C27 C28 116.9(5) . . ?
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 . . ?
C34 C29 C30 122.8(5) . . ?
C34 C29 N4 118.7(5) . . ?
C30 C29 N4 118.4(5) . . ?
C29 C30 C31 116.3(5) . . ?
C29 C30 C36 122.2(5) . . ?
C31 C30 C36 121.4(5) . . ?
C32 C31 C30 121.7(6) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 121.1(6) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 120.3(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 117.6(5) . . ?
C29 C34 C35 122.1(5) . . ?
C33 C34 C35 120.3(5) . . ?
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 . . ?
O1A Zn1A N1A 141.99(17) . . ?
O1A Zn1A N2A 82.94(16) . . ?
N1A Zn1A N2A 78.10(18) . . ?
O1A Zn1A Cl2A 107.00(13) . . ?
N1A Zn1A Cl2A 110.70(14) . . ?
N2A Zn1A Cl2A 113.16(13) . . ?
O1A Zn1A Cl1A 78.47(11) . . ?
N1A Zn1A Cl1A 94.91(14) . . ?
N2A Zn1A Cl1A 139.15(13) . . ?
Cl2A Zn1A Cl1A 106.99(7) . . ?
O1A Zn2A N3A 82.05(16) . . ?
O1A Zn2A N4A 156.24(16) . . ?
N3A Zn2A N4A 76.88(17) . . ?
O1A Zn2A Cl3A 98.13(12) . . ?
N3A Zn2A Cl3A 129.18(13) . . ?
N4A Zn2A Cl3A 103.63(13) . . ?
O1A Zn2A Cl1A 80.40(11) . . ?
N3A Zn2A Cl1A 116.38(13) . . ?
N4A Zn2A Cl1A 99.18(13) . . ?
Cl3A Zn2A Cl1A 113.66(7) . . ?
Zn2A Cl1A Zn1A 85.43(5) . . ?
C21A O1A Zn1A 127.6(3) . . ?
C21A O1A Zn2A 122.3(3) . . ?
Zn1A O1A Zn2A 107.84(17) . . ?
C9A N1A C1A 119.7(5) . . ?
C9A N1A Zn1A 115.1(4) . . ?
C1A N1A Zn1A 125.1(4) . . ?
C15A N2A C11A 119.4(5) . . ?
C15A N2A Zn1A 128.1(4) . . ?
C11A N2A Zn1A 112.3(4) . . ?
C22A N3A C26A 120.7(5) . . ?
C22A N3A Zn2A 125.0(3) . . ?
C26A N3A Zn2A 111.5(4) . . ?
C27A N4A C29A 122.0(5) . . ?
C27A N4A Zn2A 114.2(4) . . ?
C29A N4A Zn2A 123.2(3) . . ?
C2A C1A C6A 123.3(6) . . ?
C2A C1A N1A 117.0(5) . . ?
C6A C1A N1A 119.6(6) . . ?
C1A C2A C3A 116.9(7) . . ?
C1A C2A C8A 123.0(6) . . ?
C3A C2A C8A 119.9(7) . . ?
C4A C3A C2A 121.2(7) . . ?
C4A C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C5A C4A C3A 119.5(7) . . ?
C5A C4A H4A 120.3 . . ?
C3A C4A H4A 120.3 . . ?
C4A C5A C6A 122.3(7) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A H5A 118.9 . . ?
C5A C6A C1A 116.7(7) . . ?
C5A C6A C7A 121.6(6) . . ?
C1A C6A C7A 121.6(6) . . ?
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 118.5(5) . . ?
N1A C9A C10A 124.2(6) . . ?
C11A C9A C10A 117.4(5) . . ?
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 . . ?
C12A C11A N2A 121.3(5) . . ?
C12A C11A C9A 123.4(5) . . ?
N2A C11A C9A 115.1(5) . . ?
C11A C12A C13A 119.0(6) . . ?
C11A C12A H12A 120.5 . . ?
C13A C12A H12A 120.5 . . ?
C14A C13A C12A 120.0(6) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 119.5(6) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
N2A C15A C14A 120.8(5) . . ?
N2A C15A C16A 120.6(5) . . ?
C14A C15A C16A 118.6(5) . . ?
C17A C16A C21A 118.8(5) . . ?
C17A C16A C15A 119.4(5) . . ?
C21A C16A C15A 121.7(5) . . ?
C16A C17A C18A 122.0(5) . . ?
C16A C17A H17A 119.0 . . ?
C18A C17A H17A 119.0 . . ?
C19A C18A C17A 119.1(6) . . ?
C19A C18A H18A 120.4 . . ?
C17A C18A H18A 120.4 . . ?
C20A C19A C18A 120.5(5) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C19A C20A C21A 121.2(5) . . ?
C19A C20A C22A 118.9(5) . . ?
C21A C20A C22A 119.9(5) . . ?
O1A C21A C16A 122.9(5) . . ?
O1A C21A C20A 118.8(5) . . ?
C16A C21A C20A 118.3(5) . . ?
N3A C22A C23A 119.7(5) . . ?
N3A C22A C20A 119.4(5) . . ?
C23A C22A C20A 120.8(5) . . ?
C24A C23A C22A 120.0(5) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C25A C24A C23A 119.3(5) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 118.8(5) . . ?
C24A C25A H25A 120.6 . . ?
C26A C25A H25A 120.6 . . ?
N3A C26A C25A 121.3(5) . . ?
N3A C26A C27A 115.3(5) . . ?
C25A C26A C27A 123.3(5) . . ?
N4A C27A C26A 117.3(5) . . ?
N4A C27A C28A 124.0(5) . . ?
C26A C27A C28A 118.6(5) . . ?
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 . . ?
C34A C29A C30A 121.4(6) . . ?
C34A C29A N4A 117.6(6) . . ?
C30A C29A N4A 120.8(6) . . ?
C31A C30A C29A 117.4(7) . . ?
C31A C30A C36A 121.1(6) . . ?
C29A C30A C36A 121.4(6) . . ?
C32A C31A C30A 120.8(7) . . ?
C32A C31A H31A 119.6 . . ?
C30A C31A H31A 119.6 . . ?
C31A C32A C33A 121.5(7) . . ?
C31A C32A H32A 119.2 . . ?
C33A C32A H32A 119.2 . . ?
C32A C33A C34A 119.7(7) . . ?
C32A C33A H33A 120.1 . . ?
C34A C33A H33A 120.1 . . ?
C33A C34A C29A 119.2(6) . . ?
C33A C34A C35A 119.5(6) . . ?
C29A C34A C35A 121.3(5) . . ?
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 . . ?
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 2.017(3) . ?
Zn1 N2 2.107(4) . ?
Zn1 N1 2.120(4) . ?
Zn1 Cl2 2.2372(16) . ?
Zn1 Cl1 2.4610(16) . ?
Zn2 O1 2.064(3) . ?
Zn2 N3 2.123(4) . ?
Zn2 N4 2.169(4) . ?
Zn2 Cl3 2.2413(17) . ?
Zn2 Cl1 2.3690(16) . ?
O1 C21 1.328(6) . ?
N1 C9 1.285(7) . ?
N1 C1 1.437(6) . ?
N2 C11 1.345(6) . ?
N2 C15 1.352(6) . ?
N3 C22 1.350(6) . ?
N3 C26 1.356(6) . ?
N4 C27 1.281(6) . ?
N4 C29 1.458(6) . ?
C1 C2 1.384(8) . ?
C1 C6 1.405(8) . ?
C2 C3 1.394(8) . ?
C2 C8 1.506(7) . ?
C3 C4 1.415(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(8) . ?
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 C10 1.496(7) . ?
C9 C11 1.507(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.363(7) . ?
C12 C13 1.396(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.355(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.487(7) . ?
C16 C17 1.412(7) . ?
C16 C21 1.416(7) . ?
C17 C18 1.375(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.421(7) . ?
C20 C22 1.466(7) . ?
C22 C23 1.420(7) . ?
C23 C24 1.365(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.496(7) . ?
C27 C28 1.504(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.385(7) . ?
C29 C30 1.399(7) . ?
C30 C31 1.410(8) . ?
C30 C36 1.492(8) . ?
C31 C32 1.348(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.503(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Zn1A O1A 1.996(4) . ?
Zn1A N1A 2.110(5) . ?
Zn1A N2A 2.130(4) . ?
Zn1A Cl2A 2.2456(18) . ?
Zn1A Cl1A 2.4827(17) . ?
Zn2A O1A 2.063(4) . ?
Zn2A N3A 2.135(5) . ?
Zn2A N4A 2.145(4) . ?
Zn2A Cl3A 2.2209(18) . ?
Zn2A Cl1A 2.3511(17) . ?
O1A C21A 1.314(6) . ?
N1A C9A 1.271(7) . ?
N1A C1A 1.439(7) . ?
N2A C15A 1.337(7) . ?
N2A C11A 1.383(7) . ?
N3A C22A 1.348(7) . ?
N3A C26A 1.352(7) . ?
N4A C27A 1.286(7) . ?
N4A C29A 1.429(7) . ?
C1A C2A 1.393(9) . ?
C1A C6A 1.398(8) . ?
C2A C3A 1.404(9) . ?
C2A C8A 1.508(9) . ?
C3A C4A 1.389(10) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.367(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.396(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.496(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(8) . ?
C9A C10A 1.519(8) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.372(8) . ?
C12A C13A 1.381(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.371(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.401(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.492(8) . ?
C16A C17A 1.385(8) . ?
C16A C21A 1.418(7) . ?
C17A C18A 1.394(8) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.389(8) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.366(8) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.424(7) . ?
C20A C22A 1.492(7) . ?
C22A C23A 1.400(7) . ?
C23A C24A 1.390(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.379(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.396(7) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.475(8) . ?
C27A C28A 1.504(7) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A C34A 1.394(8) . ?
C29A C30A 1.407(9) . ?
C30A C31A 1.403(9) . ?
C30A C36A 1.497(9) . ?
C31A C32A 1.369(10) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.375(10) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.391(9) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.499(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 . ?
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 5.81(10) . . . . ?
N3 Zn2 Cl1 Zn1 83.25(14) . . . . ?
N4 Zn2 Cl1 Zn1 162.74(12) . . . . ?
Cl3 Zn2 Cl1 Zn1 -91.06(6) . . . . ?
O1 Zn1 Cl1 Zn2 -5.96(11) . . . . ?
N2 Zn1 Cl1 Zn2 61.5(2) . . . . ?
N1 Zn1 Cl1 Zn2 135.16(12) . . . . ?
Cl2 Zn1 Cl1 Zn2 -108.77(6) . . . . ?
N2 Zn1 O1 C21 50.8(4) . . . . ?
N1 Zn1 O1 C21 113.3(4) . . . . ?
Cl2 Zn1 O1 C21 -56.0(4) . . . . ?
Cl1 Zn1 O1 C21 -165.0(4) . . . . ?
N2 Zn1 O1 Zn2 -136.87(19) . . . . ?
N1 Zn1 O1 Zn2 -74.3(3) . . . . ?
Cl2 Zn1 O1 Zn2 116.36(14) . . . . ?
Cl1 Zn1 O1 Zn2 7.28(13) . . . . ?
N3 Zn2 O1 C21 40.7(4) . . . . ?
N4 Zn2 O1 C21 75.3(6) . . . . ?
Cl3 Zn2 O1 C21 -84.2(4) . . . . ?
Cl1 Zn2 O1 C21 164.2(4) . . . . ?
N3 Zn2 O1 Zn1 -131.03(19) . . . . ?
N4 Zn2 O1 Zn1 -96.4(4) . . . . ?
Cl3 Zn2 O1 Zn1 104.08(15) . . . . ?
Cl1 Zn2 O1 Zn1 -7.53(13) . . . . ?
O1 Zn1 N1 C9 -71.2(5) . . . . ?
N2 Zn1 N1 C9 -6.8(4) . . . . ?
Cl2 Zn1 N1 C9 97.5(4) . . . . ?
Cl1 Zn1 N1 C9 -148.6(4) . . . . ?
O1 Zn1 N1 C1 106.4(4) . . . . ?
N2 Zn1 N1 C1 170.9(4) . . . . ?
Cl2 Zn1 N1 C1 -84.8(4) . . . . ?
Cl1 Zn1 N1 C1 29.1(4) . . . . ?
O1 Zn1 N2 C11 153.3(4) . . . . ?
N1 Zn1 N2 C11 8.4(4) . . . . ?
Cl2 Zn1 N2 C11 -102.5(4) . . . . ?
Cl1 Zn1 N2 C11 87.0(4) . . . . ?
O1 Zn1 N2 C15 -30.4(4) . . . . ?
N1 Zn1 N2 C15 -175.3(4) . . . . ?
Cl2 Zn1 N2 C15 73.8(4) . . . . ?
Cl1 Zn1 N2 C15 -96.7(4) . . . . ?
O1 Zn2 N3 C22 -11.7(4) . . . . ?
N4 Zn2 N3 C22 -178.6(5) . . . . ?
Cl3 Zn2 N3 C22 85.7(4) . . . . ?
Cl1 Zn2 N3 C22 -87.9(4) . . . . ?
O1 Zn2 N3 C26 156.0(4) . . . . ?
N4 Zn2 N3 C26 -11.0(3) . . . . ?
Cl3 Zn2 N3 C26 -106.7(3) . . . . ?
Cl1 Zn2 N3 C26 79.8(4) . . . . ?
O1 Zn2 N4 C27 -30.5(6) . . . . ?
N3 Zn2 N4 C27 4.8(4) . . . . ?
Cl3 Zn2 N4 C27 128.8(4) . . . . ?
Cl1 Zn2 N4 C27 -116.2(4) . . . . ?
O1 Zn2 N4 C29 151.8(4) . . . . ?
N3 Zn2 N4 C29 -172.8(4) . . . . ?
Cl3 Zn2 N4 C29 -48.9(4) . . . . ?
Cl1 Zn2 N4 C29 66.1(4) . . . . ?
C9 N1 C1 C2 -101.8(6) . . . . ?
Zn1 N1 C1 C2 80.6(6) . . . . ?
C9 N1 C1 C6 82.6(6) . . . . ?
Zn1 N1 C1 C6 -95.0(5) . . . . ?
C6 C1 C2 C3 -0.9(8) . . . . ?
N1 C1 C2 C3 -176.3(5) . . . . ?
C6 C1 C2 C8 -177.8(5) . . . . ?
N1 C1 C2 C8 6.8(8) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C8 C2 C3 C4 178.6(5) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C4 C5 C6 C1 1.2(8) . . . . ?
C4 C5 C6 C7 -178.5(6) . . . . ?
C2 C1 C6 C5 -0.5(8) . . . . ?
N1 C1 C6 C5 174.9(5) . . . . ?
C2 C1 C6 C7 179.2(5) . . . . ?
N1 C1 C6 C7 -5.4(8) . . . . ?
C1 N1 C9 C10 4.3(8) . . . . ?
Zn1 N1 C9 C10 -177.9(4) . . . . ?
C1 N1 C9 C11 -173.5(4) . . . . ?
Zn1 N1 C9 C11 4.2(6) . . . . ?
C15 N2 C11 C12 -2.9(8) . . . . ?
Zn1 N2 C11 C12 173.7(4) . . . . ?
C15 N2 C11 C9 174.6(4) . . . . ?
Zn1 N2 C11 C9 -8.8(6) . . . . ?
N1 C9 C11 N2 3.1(7) . . . . ?
C10 C9 C11 N2 -174.8(5) . . . . ?
N1 C9 C11 C12 -179.3(5) . . . . ?
C10 C9 C11 C12 2.8(8) . . . . ?
N2 C11 C12 C13 2.6(8) . . . . ?
C9 C11 C12 C13 -174.8(5) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C12 C13 C14 C15 -3.9(8) . . . . ?
C11 N2 C15 C14 -0.3(7) . . . . ?
Zn1 N2 C15 C14 -176.4(4) . . . . ?
C11 N2 C15 C16 179.3(5) . . . . ?
Zn1 N2 C15 C16 3.1(7) . . . . ?
C13 C14 C15 N2 3.7(8) . . . . ?
C13 C14 C15 C16 -175.9(5) . . . . ?
N2 C15 C16 C17 -162.1(5) . . . . ?
C14 C15 C16 C17 17.4(8) . . . . ?
N2 C15 C16 C21 21.8(8) . . . . ?
C14 C15 C16 C21 -158.6(5) . . . . ?
C21 C16 C17 C18 0.2(8) . . . . ?
C15 C16 C17 C18 -176.1(5) . . . . ?
C16 C17 C18 C19 -2.4(9) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C19 C20 C21 5.5(8) . . . . ?
C18 C19 C20 C22 -173.4(5) . . . . ?
Zn1 O1 C21 C16 -44.6(6) . . . . ?
Zn2 O1 C21 C16 144.5(4) . . . . ?
Zn1 O1 C21 C20 133.8(4) . . . . ?
Zn2 O1 C21 C20 -37.1(7) . . . . ?
C17 C16 C21 O1 -176.7(5) . . . . ?
C15 C16 C21 O1 -0.7(8) . . . . ?
C17 C16 C21 C20 4.9(8) . . . . ?
C15 C16 C21 C20 -179.1(5) . . . . ?
C19 C20 C21 O1 173.9(5) . . . . ?
C22 C20 C21 O1 -7.2(8) . . . . ?
C19 C20 C21 C16 -7.6(8) . . . . ?
C22 C20 C21 C16 171.2(5) . . . . ?
C26 N3 C22 C23 -4.2(7) . . . . ?
Zn2 N3 C22 C23 162.9(4) . . . . ?
C26 N3 C22 C20 174.7(5) . . . . ?
Zn2 N3 C22 C20 -18.3(7) . . . . ?
C19 C20 C22 N3 -145.7(5) . . . . ?
C21 C20 C22 N3 35.4(8) . . . . ?
C19 C20 C22 C23 33.1(7) . . . . ?
C21 C20 C22 C23 -145.8(5) . . . . ?
N3 C22 C23 C24 3.1(8) . . . . ?
C20 C22 C23 C24 -175.8(5) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C23 C24 C25 C26 -1.8(8) . . . . ?
C22 N3 C26 C25 2.4(8) . . . . ?
Zn2 N3 C26 C25 -166.3(4) . . . . ?
C22 N3 C26 C27 -176.1(4) . . . . ?
Zn2 N3 C26 C27 15.3(5) . . . . ?
C24 C25 C26 N3 0.7(8) . . . . ?
C24 C25 C26 C27 179.0(5) . . . . ?
C29 N4 C27 C26 179.6(4) . . . . ?
Zn2 N4 C27 C26 1.7(6) . . . . ?
C29 N4 C27 C28 1.4(8) . . . . ?
Zn2 N4 C27 C28 -176.5(4) . . . . ?
N3 C26 C27 N4 -11.6(7) . . . . ?
C25 C26 C27 N4 169.9(5) . . . . ?
N3 C26 C27 C28 166.8(4) . . . . ?
C25 C26 C27 C28 -11.7(7) . . . . ?
C27 N4 C29 C34 -91.7(6) . . . . ?
Zn2 N4 C29 C34 85.9(5) . . . . ?
C27 N4 C29 C30 86.1(6) . . . . ?
Zn2 N4 C29 C30 -96.3(5) . . . . ?
C34 C29 C30 C31 -2.4(7) . . . . ?
N4 C29 C30 C31 179.9(4) . . . . ?
C34 C29 C30 C36 175.7(5) . . . . ?
N4 C29 C30 C36 -2.0(7) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C36 C30 C31 C32 -178.5(5) . . . . ?
C30 C31 C32 C33 1.8(9) . . . . ?
C31 C32 C33 C34 -0.7(9) . . . . ?
C30 C29 C34 C33 3.5(8) . . . . ?
N4 C29 C34 C33 -178.8(4) . . . . ?
C30 C29 C34 C35 -174.1(5) . . . . ?
N4 C29 C34 C35 3.6(8) . . . . ?
C32 C33 C34 C29 -1.9(8) . . . . ?
C32 C33 C34 C35 175.8(5) . . . . ?
O1A Zn2A Cl1A Zn1A 18.40(11) . . . . ?
N3A Zn2A Cl1A Zn1A 94.49(15) . . . . ?
N4A Zn2A Cl1A Zn1A 174.32(13) . . . . ?
Cl3A Zn2A Cl1A Zn1A -76.33(8) . . . . ?
O1A Zn1A Cl1A Zn2A -19.17(12) . . . . ?
N1A Zn1A Cl1A Zn2A 122.97(13) . . . . ?
N2A Zn1A Cl1A Zn2A 45.5(2) . . . . ?
Cl2A Zn1A Cl1A Zn2A -123.63(7) . . . . ?
N1A Zn1A O1A C21A 103.0(5) . . . . ?
N2A Zn1A O1A C21A 42.7(4) . . . . ?
Cl2A Zn1A O1A C21A -69.4(4) . . . . ?
Cl1A Zn1A O1A C21A -173.9(4) . . . . ?
N1A Zn1A O1A Zn2A -60.1(3) . . . . ?
N2A Zn1A O1A Zn2A -120.4(2) . . . . ?
Cl2A Zn1A O1A Zn2A 127.53(14) . . . . ?
Cl1A Zn1A O1A Zn2A 23.08(13) . . . . ?
N3A Zn2A O1A C21A 52.9(4) . . . . ?
N4A Zn2A O1A C21A 80.6(6) . . . . ?
Cl3A Zn2A O1A C21A -75.7(4) . . . . ?
Cl1A Zn2A O1A C21A 171.5(4) . . . . ?
N3A Zn2A O1A Zn1A -142.9(2) . . . . ?
N4A Zn2A O1A Zn1A -115.3(4) . . . . ?
Cl3A Zn2A O1A Zn1A 88.48(16) . . . . ?
Cl1A Zn2A O1A Zn1A -24.29(14) . . . . ?
O1A Zn1A N1A C9A -70.3(5) . . . . ?
N2A Zn1A N1A C9A -8.6(4) . . . . ?
Cl2A Zn1A N1A C9A 101.9(4) . . . . ?
Cl1A Zn1A N1A C9A -147.8(4) . . . . ?
O1A Zn1A N1A C1A 113.6(5) . . . . ?
N2A Zn1A N1A C1A 175.4(5) . . . . ?
Cl2A Zn1A N1A C1A -74.2(5) . . . . ?
Cl1A Zn1A N1A C1A 36.1(5) . . . . ?
O1A Zn1A N2A C15A -23.5(5) . . . . ?
N1A Zn1A N2A C15A -170.4(5) . . . . ?
Cl2A Zn1A N2A C15A 82.0(5) . . . . ?
Cl1A Zn1A N2A C15A -86.7(5) . . . . ?
O1A Zn1A N2A C11A 151.3(4) . . . . ?
N1A Zn1A N2A C11A 4.4(4) . . . . ?
Cl2A Zn1A N2A C11A -103.2(4) . . . . ?
Cl1A Zn1A N2A C11A 88.1(4) . . . . ?
O1A Zn2A N3A C22A -11.2(4) . . . . ?
N4A Zn2A N3A C22A 179.8(5) . . . . ?
Cl3A Zn2A N3A C22A 82.8(4) . . . . ?
Cl1A Zn2A N3A C22A -86.3(4) . . . . ?
O1A Zn2A N3A C26A 150.1(4) . . . . ?
N4A Zn2A N3A C26A -18.8(4) . . . . ?
Cl3A Zn2A N3A C26A -115.9(3) . . . . ?
Cl1A Zn2A N3A C26A 75.0(4) . . . . ?
O1A Zn2A N4A C27A -16.3(7) . . . . ?
N3A Zn2A N4A C27A 11.8(4) . . . . ?
Cl3A Zn2A N4A C27A 139.5(4) . . . . ?
Cl1A Zn2A N4A C27A -103.3(4) . . . . ?
O1A Zn2A N4A C29A 172.0(4) . . . . ?
N3A Zn2A N4A C29A -159.8(5) . . . . ?
Cl3A Zn2A N4A C29A -32.2(5) . . . . ?
Cl1A Zn2A N4A C29A 85.0(4) . . . . ?
C9A N1A C1A C2A 90.5(7) . . . . ?
Zn1A N1A C1A C2A -93.6(6) . . . . ?
C9A N1A C1A C6A -92.1(7) . . . . ?
Zn1A N1A C1A C6A 83.8(6) . . . . ?
C6A C1A C2A C3A 1.3(9) . . . . ?
N1A C1A C2A C3A 178.7(5) . . . . ?
C6A C1A C2A C8A 177.8(6) . . . . ?
N1A C1A C2A C8A -4.9(8) . . . . ?
C1A C2A C3A C4A -3.0(9) . . . . ?
C8A C2A C3A C4A -179.6(6) . . . . ?
C2A C3A C4A C5A 4.4(11) . . . . ?
C3A C4A C5A C6A -4.0(11) . . . . ?
C4A C5A C6A C1A 2.2(10) . . . . ?
C4A C5A C6A C7A 179.1(7) . . . . ?
C2A C1A C6A C5A -0.9(9) . . . . ?
N1A C1A C6A C5A -178.2(5) . . . . ?
C2A C1A C6A C7A -177.8(6) . . . . ?
N1A C1A C6A C7A 4.9(9) . . . . ?
C1A N1A C9A C11A -172.6(5) . . . . ?
Zn1A N1A C9A C11A 11.1(7) . . . . ?
C1A N1A C9A C10A 5.6(9) . . . . ?
Zn1A N1A C9A C10A -170.7(4) . . . . ?
C15A N2A C11A C12A -0.3(8) . . . . ?
Zn1A N2A C11A C12A -175.6(5) . . . . ?
C15A N2A C11A C9A 174.8(5) . . . . ?
Zn1A N2A C11A C9A -0.5(6) . . . . ?
N1A C9A C11A C12A 167.8(6) . . . . ?
C10A C9A C11A C12A -10.5(9) . . . . ?
N1A C9A C11A N2A -7.2(8) . . . . ?
C10A C9A C11A N2A 174.6(5) . . . . ?
N2A C11A C12A C13A -0.9(9) . . . . ?
C9A C11A C12A C13A -175.6(6) . . . . ?
C11A C12A C13A C14A 1.6(10) . . . . ?
C12A C13A C14A C15A -1.2(10) . . . . ?
C11A N2A C15A C14A 0.7(8) . . . . ?
Zn1A N2A C15A C14A 175.2(4) . . . . ?
C11A N2A C15A C16A -176.0(5) . . . . ?
Zn1A N2A C15A C16A -1.5(8) . . . . ?
C13A C14A C15A N2A 0.0(9) . . . . ?
C13A C14A C15A C16A 176.8(6) . . . . ?
N2A C15A C16A C17A -160.7(5) . . . . ?
C14A C15A C16A C17A 22.5(8) . . . . ?
N2A C15A C16A C21A 23.8(8) . . . . ?
C14A C15A C16A C21A -152.9(5) . . . . ?
C21A C16A C17A C18A 2.1(9) . . . . ?
C15A C16A C17A C18A -173.4(5) . . . . ?
C16A C17A C18A C19A 0.3(9) . . . . ?
C17A C18A C19A C20A -2.1(9) . . . . ?
C18A C19A C20A C21A 1.4(9) . . . . ?
C18A C19A C20A C22A -177.8(5) . . . . ?
Zn1A O1A C21A C16A -36.0(7) . . . . ?
Zn2A O1A C21A C16A 124.9(5) . . . . ?
Zn1A O1A C21A C20A 145.2(4) . . . . ?
Zn2A O1A C21A C20A -53.9(6) . . . . ?
C17A C16A C21A O1A 178.4(5) . . . . ?
C15A C16A C21A O1A -6.2(8) . . . . ?
C17A C16A C21A C20A -2.8(8) . . . . ?
C15A C16A C21A C20A 172.6(5) . . . . ?
C19A C20A C21A O1A 180.0(5) . . . . ?
C22A C20A C21A O1A -0.9(8) . . . . ?
C19A C20A C21A C16A 1.1(8) . . . . ?
C22A C20A C21A C16A -179.8(5) . . . . ?
C26A N3A C22A C23A -3.7(8) . . . . ?
Zn2A N3A C22A C23A 156.0(4) . . . . ?
C26A N3A C22A C20A 172.5(5) . . . . ?
Zn2A N3A C22A C20A -27.8(7) . . . . ?
C19A C20A C22A N3A -137.9(5) . . . . ?
C21A C20A C22A N3A 43.0(7) . . . . ?
C19A C20A C22A C23A 38.3(8) . . . . ?
C21A C20A C22A C23A -140.9(5) . . . . ?
N3A C22A C23A C24A 2.1(8) . . . . ?
C20A C22A C23A C24A -174.1(5) . . . . ?
C22A C23A C24A C25A 1.1(8) . . . . ?
C23A C24A C25A C26A -2.6(8) . . . . ?
C22A N3A C26A C25A 2.2(8) . . . . ?
Zn2A N3A C26A C25A -160.1(4) . . . . ?
C22A N3A C26A C27A -174.4(5) . . . . ?
Zn2A N3A C26A C27A 23.4(6) . . . . ?
C24A C25A C26A N3A 1.0(8) . . . . ?
C24A C25A C26A C27A 177.3(5) . . . . ?
C29A N4A C27A C26A 168.6(5) . . . . ?
Zn2A N4A C27A C26A -3.2(6) . . . . ?
C29A N4A C27A C28A -8.2(9) . . . . ?
Zn2A N4A C27A C28A -180.0(4) . . . . ?
N3A C26A C27A N4A -14.0(7) . . . . ?
C25A C26A C27A N4A 169.5(5) . . . . ?
N3A C26A C27A C28A 163.0(5) . . . . ?
C25A C26A C27A C28A -13.5(8) . . . . ?
C27A N4A C29A C34A -84.5(7) . . . . ?
Zn2A N4A C29A C34A 86.5(5) . . . . ?
C27A N4A C29A C30A 99.7(7) . . . . ?
Zn2A N4A C29A C30A -89.3(6) . . . . ?
C34A C29A C30A C31A 0.4(8) . . . . ?
N4A C29A C30A C31A 176.0(5) . . . . ?
C34A C29A C30A C36A 177.7(5) . . . . ?
N4A C29A C30A C36A -6.7(8) . . . . ?
C29A C30A C31A C32A 0.2(9) . . . . ?
C36A C30A C31A C32A -177.1(6) . . . . ?
C30A C31A C32A C33A -0.3(9) . . . . ?
C31A C32A C33A C34A -0.1(9) . . . . ?
C32A C33A C34A C29A 0.7(8) . . . . ?
C32A C33A C34A C35A -179.8(5) . . . . ?
C30A C29A C34A C33A -0.8(8) . . . . ?
N4A C29A C34A C33A -176.6(5) . . . . ?
C30A C29A C34A C35A 179.7(5) . . . . ?
N4A C29A C34A C35A 3.9(8) . . . . ?
