#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:48:41 +0100 (vie 25 de mar de 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006161.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_7006161
loop_
_publ_author_name
'Prema, Dipesh'
'Wiznycia, Alexander V.'
'Scott, Benjamin M. T.'
'Hilborn, Jessica'
'Desper, John'
'Levy, Christopher J.'
_publ_section_title
;
 Dinuclear zinc(II) complexes of symmetric Schiff-base ligands with
 extended quinoline sidearms.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4788
_journal_page_last               4796
_journal_paper_doi               10.1039/b709454j
_journal_year                    2007
_chemical_formula_moiety         'C74 H70 Cl4 N4 Zn2'
_chemical_formula_sum            'C74 H70 Cl4 N4 Zn2'
_chemical_formula_weight         1287.88
_chemical_name_systematic
;
AL-3-163
;
_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                 116.636(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.5549(10)
_cell_length_b                   11.7013(7)
_cell_length_c                   17.5582(11)
_cell_measurement_reflns_used    4085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.2
_cell_volume                     3223.9(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24032
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12541
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0360
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.617
_reflns_number_gt                9556
_reflns_number_total             12541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709454j.txt
_cod_data_source_block           al0305m
_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 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7006161
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
C61 C 0.4923(2) 0.5601(3) -0.2074(2) 0.0413(8) Uani 1 1 d . . .
C62 C 0.4966(3) 0.5035(3) -0.1355(3) 0.0473(10) Uani 1 1 d . . .
H62 H 0.4465 0.4935 -0.1283 0.057 Uiso 1 1 calc R . .
C63 C 0.5726(3) 0.4627(3) -0.0758(3) 0.0542(12) Uani 1 1 d . . .
H63 H 0.5748 0.4233 -0.0275 0.065 Uiso 1 1 calc R . .
C64 C 0.6455(3) 0.4773(4) -0.0841(3) 0.0539(11) Uani 1 1 d . . .
H64 H 0.6980 0.4477 -0.0422 0.065 Uiso 1 1 calc R . .
C65 C 0.6426(3) 0.5347(4) -0.1526(3) 0.0567(12) Uani 1 1 d . . .
H65 H 0.6934 0.5469 -0.1581 0.068 Uiso 1 1 calc R . .
C66 C 0.5667(2) 0.5750(3) -0.2137(2) 0.0465(9) Uani 1 1 d . . .
H66 H 0.5654 0.6142 -0.2616 0.056 Uiso 1 1 calc R . .
C67 C 0.4098(3) 0.6004(3) -0.2771(3) 0.0630(13) Uani 1 1 d . . .
H67A H 0.3635 0.5838 -0.2621 0.094 Uiso 1 1 calc R . .
H67B H 0.3991 0.5609 -0.3302 0.094 Uiso 1 1 calc R . .
H67C H 0.4128 0.6830 -0.2848 0.094 Uiso 1 1 calc R . .
C71 C 0.8984(4) 0.1339(9) -0.0363(4) 0.110(2) Uani 1 1 d . . .
C72 C 0.9328(4) 0.0865(7) -0.0903(4) 0.115(3) Uani 1 1 d . . .
H72 H 0.9334 0.0066 -0.0995 0.138 Uiso 1 1 calc R . .
C73 C 0.9649(4) 0.1641(10) -0.1275(5) 0.128(4) Uani 1 1 d . . .
H73 H 0.9900 0.1378 -0.1622 0.154 Uiso 1 1 calc R . .
C74 C 0.9608(4) 0.2774(10) -0.1150(5) 0.138(4) Uani 1 1 d . . .
H74 H 0.9826 0.3282 -0.1427 0.166 Uiso 1 1 calc R . .
C75 C 0.9275(5) 0.3237(9) -0.0652(5) 0.138(3) Uani 1 1 d . . .
H75 H 0.9249 0.4038 -0.0577 0.165 Uiso 1 1 calc R . .
C76 C 0.9000(4) 0.2501(7) -0.0293(4) 0.098(2) Uani 1 1 d . . .
H76 H 0.8778 0.2805 0.0068 0.118 Uiso 1 1 calc R . .
C77 C 0.8704(6) 0.0531(9) 0.0004(6) 0.202(5) Uani 1 1 d . . .
H77A H 0.8801 -0.0229 -0.0170 0.303 Uiso 1 1 calc R . .
H77B H 0.8093 0.0638 -0.0178 0.303 Uiso 1 1 calc R . .
H77C H 0.9014 0.0599 0.0625 0.303 Uiso 1 1 calc R . .
C81 C 0.9257(3) 0.2350(4) 0.6049(3) 0.0630(12) Uani 1 1 d . . .
C82 C 0.9045(4) 0.3197(5) 0.6498(3) 0.0822(15) Uani 1 1 d . . .
H82 H 0.9447 0.3426 0.7052 0.099 Uiso 1 1 calc R . .
C83 C 0.8250(5) 0.3680(6) 0.6118(5) 0.102(2) Uani 1 1 d . . .
H83 H 0.8099 0.4249 0.6412 0.123 Uiso 1 1 calc R . .
C84 C 0.7690(4) 0.3361(6) 0.5344(5) 0.100(2) Uani 1 1 d . . .
H84 H 0.7140 0.3700 0.5098 0.120 Uiso 1 1 calc R . .
C85 C 0.7885(4) 0.2540(5) 0.4877(4) 0.0857(17) Uani 1 1 d . . .
H85 H 0.7481 0.2326 0.4319 0.103 Uiso 1 1 calc R . .
C86 C 0.8670(3) 0.2063(4) 0.5250(3) 0.0652(13) Uani 1 1 d . . .
H86 H 0.8815 0.1507 0.4943 0.078 Uiso 1 1 calc R . .
C87 C 1.0096(4) 0.1820(5) 0.6472(4) 0.101(2) Uani 1 1 d . . .
H87A H 1.0417 0.2162 0.7037 0.152 Uiso 1 1 calc R . .
H87B H 1.0403 0.1943 0.6131 0.152 Uiso 1 1 calc R . .
H87C H 1.0031 0.0998 0.6533 0.152 Uiso 1 1 calc R . .
C91 C 0.7367(3) 0.7940(5) -0.1871(3) 0.0754(15) Uani 1 1 d . . .
C92 C 0.7171(3) 0.7411(6) -0.2645(4) 0.0827(18) Uani 1 1 d . . .
H92 H 0.6706 0.7688 -0.3146 0.099 Uiso 1 1 calc R . .
C93 C 0.7636(4) 0.6489(6) -0.2708(4) 0.0889(18) Uani 1 1 d . . .
H93 H 0.7484 0.6131 -0.3242 0.107 Uiso 1 1 calc R . .
C94 C 0.8312(4) 0.6106(6) -0.1997(5) 0.095(2) Uani 1 1 d . . .
H94 H 0.8641 0.5483 -0.2034 0.114 Uiso 1 1 calc R . .
C95 C 0.8520(4) 0.6613(7) -0.1228(4) 0.095(2) Uani 1 1 d . . .
H95 H 0.8989 0.6330 -0.0732 0.114 Uiso 1 1 calc R . .
C96 C 0.8060(4) 0.7531(5) -0.1160(3) 0.0844(17) Uani 1 1 d . . .
H96 H 0.8220 0.7882 -0.0622 0.101 Uiso 1 1 calc R . .
C97 C 0.6846(5) 0.8901(6) -0.1800(4) 0.128(3) Uani 1 1 d . . .
H97A H 0.6388 0.9080 -0.2365 0.191 Uiso 1 1 calc R . .
H97B H 0.7209 0.9575 -0.1568 0.191 Uiso 1 1 calc R . .
H97C H 0.6599 0.8679 -0.1420 0.191 Uiso 1 1 calc R . .
Zn1 Zn 0.56628(2) 0.56184(3) 0.36670(2) 0.02727(9) Uani 1 1 d . . .
Zn2 Zn 0.80887(2) 0.31405(3) 0.23596(2) 0.02791(9) Uani 1 1 d . . .
Cl1 Cl 0.56716(8) 0.38452(8) 0.33219(7) 0.0571(3) Uani 1 1 d . . .
Cl2 Cl 0.67650(5) 0.64245(8) 0.47365(5) 0.0421(2) Uani 1 1 d . . .
Cl3 Cl 0.80730(7) 0.13761(8) 0.27878(8) 0.0558(3) Uani 1 1 d . . .
Cl4 Cl 0.80159(6) 0.34389(9) 0.11002(6) 0.0508(3) Uani 1 1 d . . .
C01 C 0.63753(18) 0.6488(2) 0.19692(19) 0.0222(6) Uani 1 1 d . . .
C02 C 0.61310(19) 0.7154(2) 0.24634(18) 0.0231(7) Uani 1 1 d . . .
N02 N 0.54977(15) 0.6751(2) 0.27058(15) 0.0223(5) Uani 1 1 d . . .
C03 C 0.65128(18) 0.8223(3) 0.27803(18) 0.0255(6) Uani 1 1 d . . .
H03 H 0.6335 0.8667 0.3125 0.031 Uiso 1 1 calc R . .
C04 C 0.71311(19) 0.8610(3) 0.2591(2) 0.0282(7) Uani 1 1 d . . .
H04 H 0.7398 0.9321 0.2817 0.034 Uiso 1 1 calc R . .
C05 C 0.73856(18) 0.7982(3) 0.20690(18) 0.0258(7) Uani 1 1 d . . .
C06 C 0.8015(2) 0.8402(3) 0.1836(2) 0.0337(8) Uani 1 1 d . . .
H06 H 0.8281 0.9116 0.2056 0.040 Uiso 1 1 calc R . .
C07 C 0.8240(2) 0.7810(3) 0.1311(2) 0.0412(9) Uani 1 1 d . . .
H07 H 0.8651 0.8115 0.1155 0.049 Uiso 1 1 calc R . .
C08 C 0.7869(2) 0.6742(3) 0.0994(2) 0.0403(9) Uani 1 1 d . . .
H08 H 0.8040 0.6320 0.0635 0.048 Uiso 1 1 calc R . .
C09 C 0.7257(2) 0.6305(3) 0.1202(2) 0.0324(7) Uani 1 1 d . . .
H09 H 0.7002 0.5588 0.0975 0.039 Uiso 1 1 calc R . .
C10 C 0.70057(19) 0.6907(3) 0.17479(19) 0.0244(7) Uani 1 1 d . . .
N11 N 0.44452(16) 0.6208(2) 0.34191(16) 0.0256(6) Uani 1 1 d . . .
C12 C 0.4197(2) 0.6979(3) 0.2795(2) 0.0288(7) Uani 1 1 d . . .
C13 C 0.3385(2) 0.7446(3) 0.2403(3) 0.0442(9) Uani 1 1 d . . .
H13 H 0.3245 0.8026 0.1984 0.053 Uiso 1 1 calc R . .
C14 C 0.2792(2) 0.7043(4) 0.2640(3) 0.0523(11) Uani 1 1 d . . .
H14 H 0.2225 0.7326 0.2367 0.063 Uiso 1 1 calc R . .
C15 C 0.3008(2) 0.6231(3) 0.3272(2) 0.0400(9) Uani 1 1 d . . .
C16 C 0.2399(3) 0.5802(4) 0.3508(3) 0.0563(11) Uani 1 1 d . . .
H16 H 0.1828 0.6069 0.3229 0.068 Uiso 1 1 calc R . .
C17 C 0.2621(3) 0.5014(4) 0.4129(3) 0.0593(12) Uani 1 1 d . . .
H17 H 0.2202 0.4711 0.4275 0.071 Uiso 1 1 calc R . .
C18 C 0.3466(3) 0.4637(3) 0.4560(3) 0.0461(10) Uani 1 1 d . . .
H18 H 0.3604 0.4088 0.5001 0.055 Uiso 1 1 calc R . .
C19 C 0.4102(2) 0.5022(3) 0.4377(2) 0.0342(8) Uani 1 1 d . . .
C20 C 0.3869(2) 0.5822(3) 0.3688(2) 0.0303(8) Uani 1 1 d . . .
C21 C 0.4819(2) 0.7332(3) 0.2504(2) 0.0274(7) Uani 1 1 d . . .
H21 H 0.4719 0.7998 0.2163 0.033 Uiso 1 1 calc R . .
C22 C 0.4996(2) 0.4595(3) 0.4919(2) 0.0441(10) Uani 1 1 d . . .
H22 H 0.5370 0.4916 0.4678 0.053 Uiso 1 1 calc R . .
C23 C 0.5328(3) 0.5009(5) 0.5814(3) 0.0721(14) Uani 1 1 d . . .
H23A H 0.5285 0.5844 0.5816 0.108 Uiso 1 1 calc R . .
H23B H 0.5926 0.4781 0.6138 0.108 Uiso 1 1 calc R . .
H23C H 0.4991 0.4675 0.6076 0.108 Uiso 1 1 calc R . .
C24 C 0.5046(3) 0.3285(3) 0.4891(3) 0.0605(11) Uani 1 1 d . . .
H24A H 0.4796 0.3030 0.4296 0.091 Uiso 1 1 calc R . .
H24B H 0.4731 0.2947 0.5175 0.091 Uiso 1 1 calc R . .
H24C H 0.5644 0.3044 0.5182 0.091 Uiso 1 1 calc R . .
C31 C 0.59407(18) 0.5367(2) 0.16220(19) 0.0225(7) Uani 1 1 d . . .
C32 C 0.63561(19) 0.4338(3) 0.18656(19) 0.0235(7) Uani 1 1 d . . .
N32 N 0.72199(15) 0.4218(2) 0.24735(15) 0.0224(5) Uani 1 1 d . . .
C33 C 0.59444(19) 0.3304(3) 0.14909(19) 0.0269(7) Uani 1 1 d . . .
H33 H 0.6253 0.2606 0.1645 0.032 Uiso 1 1 calc R . .
C34 C 0.51131(19) 0.3300(3) 0.09134(19) 0.0285(7) Uani 1 1 d . . .
H34 H 0.4834 0.2594 0.0692 0.034 Uiso 1 1 calc R . .
C35 C 0.46586(19) 0.4327(3) 0.06385(19) 0.0250(7) Uani 1 1 d . . .
C36 C 0.3796(2) 0.4347(3) 0.0005(2) 0.0331(8) Uani 1 1 d . . .
H36 H 0.3506 0.3648 -0.0218 0.040 Uiso 1 1 calc R . .
C37 C 0.3382(2) 0.5354(3) -0.0286(2) 0.0384(9) Uani 1 1 d . . .
H37 H 0.2805 0.5352 -0.0709 0.046 Uiso 1 1 calc R . .
C38 C 0.3796(2) 0.6396(3) 0.0034(2) 0.0349(8) Uani 1 1 d . . .
H38 H 0.3502 0.7096 -0.0176 0.042 Uiso 1 1 calc R . .
C39 C 0.4623(2) 0.6403(3) 0.06468(19) 0.0283(7) Uani 1 1 d . . .
H39 H 0.4900 0.7113 0.0856 0.034 Uiso 1 1 calc R . .
C40 C 0.50756(18) 0.5372(3) 0.09780(19) 0.0240(7) Uani 1 1 d . . .
N41 N 0.89215(15) 0.3982(2) 0.34926(15) 0.0229(6) Uani 1 1 d . . .
C42 C 0.84507(19) 0.4609(3) 0.3761(2) 0.0258(7) Uani 1 1 d . . .
C43 C 0.8768(2) 0.5066(3) 0.4580(2) 0.0357(8) Uani 1 1 d . . .
H43 H 0.8416 0.5517 0.4743 0.043 Uiso 1 1 calc R . .
C44 C 0.9586(2) 0.4852(3) 0.5135(2) 0.0385(9) Uani 1 1 d . . .
H44 H 0.9815 0.5158 0.5695 0.046 Uiso 1 1 calc R . .
C45 C 1.0100(2) 0.4184(3) 0.4894(2) 0.0330(8) Uani 1 1 d . . .
C46 C 1.0942(2) 0.3916(3) 0.5469(2) 0.0407(9) Uani 1 1 d . . .
H46 H 1.1172 0.4193 0.6038 0.049 Uiso 1 1 calc R . .
C47 C 1.1428(2) 0.3275(3) 0.5227(2) 0.0433(9) Uani 1 1 d . . .
H47 H 1.1989 0.3068 0.5629 0.052 Uiso 1 1 calc R . .
C48 C 1.1104(2) 0.2906(3) 0.4374(2) 0.0356(8) Uani 1 1 d . . .
H48 H 1.1462 0.2467 0.4211 0.043 Uiso 1 1 calc R . .
C49 C 1.02943(18) 0.3156(3) 0.37709(19) 0.0294(7) Uani 1 1 d . . .
C50 C 0.97549(19) 0.3772(3) 0.40413(19) 0.0249(7) Uani 1 1 d . . .
C51 C 0.75510(19) 0.4766(3) 0.3171(2) 0.0264(7) Uani 1 1 d . . .
H51 H 0.7213 0.5279 0.3311 0.032 Uiso 1 1 calc R . .
C52 C 1.0041(2) 0.2829(3) 0.2855(2) 0.0376(9) Uani 1 1 d . . .
H52 H 0.9422 0.3012 0.2519 0.045 Uiso 1 1 calc R . .
C53 C 1.0147(3) 0.1551(4) 0.2741(3) 0.0611(12) Uani 1 1 d . . .
H53A H 0.9827 0.1109 0.2976 0.092 Uiso 1 1 calc R . .
H53B H 1.0752 0.1347 0.3041 0.092 Uiso 1 1 calc R . .
H53C H 0.9930 0.1377 0.2134 0.092 Uiso 1 1 calc R . .
C54 C 1.0521(3) 0.3550(4) 0.2496(3) 0.0658(13) Uani 1 1 d . . .
H54A H 1.1133 0.3397 0.2814 0.099 Uiso 1 1 calc R . .
H54B H 1.0413 0.4361 0.2548 0.099 Uiso 1 1 calc R . .
H54C H 1.0328 0.3359 0.1894 0.099 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'
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
C66 C61 C62 117.7(4) . . ?
C66 C61 C67 120.2(4) . . ?
C62 C61 C67 122.1(4) . . ?
C63 C62 C61 120.0(4) . . ?
C62 C63 C64 121.1(4) . . ?
C65 C64 C63 119.5(4) . . ?
C64 C65 C66 120.1(4) . . ?
C65 C66 C61 121.5(4) . . ?
C77 C71 C76 130.5(9) . . ?
C77 C71 C72 113.1(10) . . ?
C76 C71 C72 116.4(6) . . ?
C73 C72 C71 116.0(8) . . ?
C74 C73 C72 120.5(7) . . ?
C73 C74 C75 124.3(10) . . ?
C76 C75 C74 114.3(10) . . ?
C75 C76 C71 128.5(8) . . ?
C86 C81 C82 118.7(5) . . ?
C86 C81 C87 123.2(5) . . ?
C82 C81 C87 118.2(5) . . ?
C83 C82 C81 118.9(6) . . ?
C84 C83 C82 120.6(6) . . ?
C83 C84 C85 122.0(6) . . ?
C86 C85 C84 117.5(6) . . ?
C85 C86 C81 122.4(5) . . ?
C96 C91 C92 117.4(6) . . ?
C96 C91 C97 120.7(6) . . ?
C92 C91 C97 121.8(5) . . ?
C93 C92 C91 121.9(5) . . ?
C94 C93 C92 119.1(6) . . ?
C93 C94 C95 120.2(7) . . ?
C94 C95 C96 121.0(6) . . ?
C91 C96 C95 120.3(6) . . ?
N02 Zn1 N11 82.10(10) . . ?
N02 Zn1 Cl1 113.79(7) . . ?
N11 Zn1 Cl1 113.06(7) . . ?
N02 Zn1 Cl2 99.73(7) . . ?
N11 Zn1 Cl2 117.24(7) . . ?
Cl1 Zn1 Cl2 122.20(4) . . ?
N32 Zn2 N41 81.54(10) . . ?
N32 Zn2 Cl4 106.92(7) . . ?
N41 Zn2 Cl4 125.50(7) . . ?
N32 Zn2 Cl3 114.72(7) . . ?
N41 Zn2 Cl3 103.00(7) . . ?
Cl4 Zn2 Cl3 119.43(4) . . ?
C02 C01 C10 118.9(3) . . ?
C02 C01 C31 120.5(3) . . ?
C10 C01 C31 120.5(3) . . ?
C01 C02 C03 121.7(3) . . ?
C01 C02 N02 120.3(3) . . ?
C03 C02 N02 117.9(3) . . ?
C21 N02 C02 119.6(3) . . ?
C21 N02 Zn1 109.9(2) . . ?
C02 N02 Zn1 127.59(19) . . ?
C04 C03 C02 119.6(3) . . ?
C03 C04 C05 121.0(3) . . ?
C04 C05 C10 119.8(3) . . ?
C04 C05 C06 121.6(3) . . ?
C10 C05 C06 118.6(3) . . ?
C07 C06 C05 121.4(3) . . ?
C06 C07 C08 120.3(3) . . ?
C09 C08 C07 120.2(3) . . ?
C08 C09 C10 120.9(3) . . ?
C09 C10 C01 122.4(3) . . ?
C09 C10 C05 118.6(3) . . ?
C01 C10 C05 119.0(3) . . ?
C12 N11 C20 119.2(3) . . ?
C12 N11 Zn1 108.7(2) . . ?
C20 N11 Zn1 131.4(2) . . ?
N11 C12 C13 123.9(3) . . ?
N11 C12 C21 117.4(3) . . ?
C13 C12 C21 118.7(3) . . ?
C14 C13 C12 117.9(3) . . ?
C13 C14 C15 120.6(4) . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 C20 119.2(3) . . ?
C16 C15 C20 120.0(3) . . ?
C17 C16 C15 120.2(4) . . ?
C16 C17 C18 120.4(4) . . ?
C19 C18 C17 123.2(4) . . ?
C18 C19 C20 117.3(3) . . ?
C18 C19 C22 118.1(3) . . ?
C20 C19 C22 124.6(3) . . ?
N11 C20 C15 119.1(3) . . ?
N11 C20 C19 122.1(3) . . ?
C15 C20 C19 118.9(3) . . ?
N02 C21 C12 120.3(3) . . ?
C23 C22 C19 111.1(4) . . ?
C23 C22 C24 110.9(3) . . ?
C19 C22 C24 111.6(3) . . ?
C32 C31 C40 118.5(3) . . ?
C32 C31 C01 122.5(3) . . ?
C40 C31 C01 118.9(3) . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 N32 124.1(3) . . ?
C33 C32 N32 114.7(3) . . ?
C51 N32 C32 123.3(3) . . ?
C51 N32 Zn2 111.4(2) . . ?
C32 N32 Zn2 125.27(19) . . ?
C34 C33 C32 120.5(3) . . ?
C33 C34 C35 120.7(3) . . ?
C34 C35 C40 119.3(3) . . ?
C34 C35 C36 121.6(3) . . ?
C40 C35 C36 119.0(3) . . ?
C37 C36 C35 120.7(3) . . ?
C36 C37 C38 120.7(3) . . ?
C39 C38 C37 119.8(3) . . ?
C38 C39 C40 121.4(3) . . ?
C35 C40 C39 118.3(3) . . ?
C35 C40 C31 119.7(3) . . ?
C39 C40 C31 122.0(3) . . ?
C42 N41 C50 119.1(3) . . ?
C42 N41 Zn2 108.13(19) . . ?
C50 N41 Zn2 130.6(2) . . ?
N41 C42 C43 123.3(3) . . ?
N41 C42 C51 117.5(3) . . ?
C43 C42 C51 119.2(3) . . ?
C44 C43 C42 118.5(3) . . ?
C43 C44 C45 120.5(3) . . ?
C44 C45 C46 121.5(3) . . ?
C44 C45 C50 118.7(3) . . ?
C46 C45 C50 119.7(3) . . ?
C47 C46 C45 120.8(3) . . ?
C46 C47 C48 119.8(3) . . ?
C49 C48 C47 122.7(3) . . ?
C48 C49 C50 117.6(3) . . ?
C48 C49 C52 118.4(3) . . ?
C50 C49 C52 123.9(3) . . ?
N41 C50 C45 119.8(3) . . ?
N41 C50 C49 121.1(3) . . ?
C45 C50 C49 119.1(3) . . ?
N32 C51 C42 120.1(3) . . ?
C49 C52 C54 110.3(3) . . ?
C49 C52 C53 113.0(3) . . ?
C54 C52 C53 111.5(3) . . ?
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
C61 C66 1.370(5) . ?
C61 C62 1.398(5) . ?
C61 C67 1.492(6) . ?
C62 C63 1.361(6) . ?
C63 C64 1.363(6) . ?
C64 C65 1.359(6) . ?
C65 C66 1.367(5) . ?
C71 C77 1.355(10) . ?
C71 C76 1.365(10) . ?
C71 C72 1.443(9) . ?
C72 C73 1.378(11) . ?
C73 C74 1.351(12) . ?
C74 C75 1.363(10) . ?
C75 C76 1.282(9) . ?
C81 C86 1.358(6) . ?
C81 C82 1.416(7) . ?
C81 C87 1.457(7) . ?
C82 C83 1.371(8) . ?
C83 C84 1.324(8) . ?
C84 C85 1.402(8) . ?
C85 C86 1.352(7) . ?
C91 C96 1.381(7) . ?
C91 C92 1.389(7) . ?
C91 C97 1.489(8) . ?
C92 C93 1.386(8) . ?
C93 C94 1.356(8) . ?
C94 C95 1.366(8) . ?
C95 C96 1.382(8) . ?
Zn1 N02 2.062(2) . ?
Zn1 N11 2.098(3) . ?
Zn1 Cl1 2.1635(10) . ?
Zn1 Cl2 2.2140(10) . ?
Zn2 N32 2.056(2) . ?
Zn2 N41 2.111(2) . ?
Zn2 Cl4 2.1852(10) . ?
Zn2 Cl3 2.2017(10) . ?
C01 C02 1.370(4) . ?
C01 C10 1.415(4) . ?
C01 C31 1.503(4) . ?
C02 C03 1.410(4) . ?
C02 N02 1.436(4) . ?
N02 C21 1.276(4) . ?
C03 C04 1.348(4) . ?
C04 C05 1.396(4) . ?
C05 C10 1.417(4) . ?
C05 C06 1.428(4) . ?
C06 C07 1.345(5) . ?
C07 C08 1.403(5) . ?
C08 C09 1.379(5) . ?
C09 C10 1.411(4) . ?
N11 C12 1.333(4) . ?
N11 C20 1.370(4) . ?
C12 C13 1.388(5) . ?
C12 C21 1.457(4) . ?
C13 C14 1.367(5) . ?
C14 C15 1.379(5) . ?
C15 C16 1.402(5) . ?
C15 C20 1.435(5) . ?
C16 C17 1.345(6) . ?
C17 C18 1.401(6) . ?
C18 C19 1.368(5) . ?
C19 C20 1.437(5) . ?
C19 C22 1.511(5) . ?
C22 C23 1.491(6) . ?
C22 C24 1.537(5) . ?
C31 C32 1.374(4) . ?
C31 C40 1.430(4) . ?
C32 C33 1.411(4) . ?
C32 N32 1.417(4) . ?
N32 C51 1.270(4) . ?
C33 C34 1.353(4) . ?
C34 C35 1.404(4) . ?
C35 C40 1.413(4) . ?
C35 C36 1.421(4) . ?
C36 C37 1.358(5) . ?
C37 C38 1.402(5) . ?
C38 C39 1.365(4) . ?
C39 C40 1.417(4) . ?
N41 C42 1.339(4) . ?
N41 C50 1.366(4) . ?
C42 C43 1.395(4) . ?
C42 C51 1.461(4) . ?
C43 C44 1.350(5) . ?
C44 C45 1.395(5) . ?
C45 C46 1.402(5) . ?
C45 C50 1.424(4) . ?
C46 C47 1.340(5) . ?
C47 C48 1.411(5) . ?
C48 C49 1.370(4) . ?
C49 C50 1.430(4) . ?
C49 C52 1.513(4) . ?
C52 C54 1.516(5) . ?
C52 C53 1.531(5) . ?
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
C66 C61 C62 C63 -1.7(5) . . . . ?
C67 C61 C62 C63 176.4(4) . . . . ?
C61 C62 C63 C64 0.9(6) . . . . ?
C62 C63 C64 C65 0.7(6) . . . . ?
C63 C64 C65 C66 -1.5(6) . . . . ?
C64 C65 C66 C61 0.7(6) . . . . ?
C62 C61 C66 C65 0.9(6) . . . . ?
C67 C61 C66 C65 -177.2(4) . . . . ?
C77 C71 C72 C73 -178.1(7) . . . . ?
C76 C71 C72 C73 1.1(9) . . . . ?
C71 C72 C73 C74 -2.0(10) . . . . ?
C72 C73 C74 C75 1.2(12) . . . . ?
C73 C74 C75 C76 0.5(11) . . . . ?
C74 C75 C76 C71 -1.5(12) . . . . ?
C77 C71 C76 C75 179.7(8) . . . . ?
C72 C71 C76 C75 0.7(11) . . . . ?
C86 C81 C82 C83 1.3(8) . . . . ?
C87 C81 C82 C83 -178.2(5) . . . . ?
C81 C82 C83 C84 -0.1(9) . . . . ?
C82 C83 C84 C85 -1.1(10) . . . . ?
C83 C84 C85 C86 0.9(9) . . . . ?
C84 C85 C86 C81 0.3(8) . . . . ?
C82 C81 C86 C85 -1.4(7) . . . . ?
C87 C81 C86 C85 178.1(5) . . . . ?
C96 C91 C92 C93 1.4(8) . . . . ?
C97 C91 C92 C93 -177.6(5) . . . . ?
C91 C92 C93 C94 -1.3(8) . . . . ?
C92 C93 C94 C95 1.0(9) . . . . ?
C93 C94 C95 C96 -1.0(9) . . . . ?
C92 C91 C96 C95 -1.3(8) . . . . ?
C97 C91 C96 C95 177.7(6) . . . . ?
C94 C95 C96 C91 1.2(9) . . . . ?
C10 C01 C02 C03 -2.3(4) . . . . ?
C31 C01 C02 C03 -178.4(3) . . . . ?
C10 C01 C02 N02 -179.5(3) . . . . ?
C31 C01 C02 N02 4.4(4) . . . . ?
C01 C02 N02 C21 -121.9(3) . . . . ?
C03 C02 N02 C21 60.8(4) . . . . ?
C01 C02 N02 Zn1 79.6(3) . . . . ?
C03 C02 N02 Zn1 -97.7(3) . . . . ?
N11 Zn1 N02 C21 7.3(2) . . . . ?
Cl1 Zn1 N02 C21 119.1(2) . . . . ?
Cl2 Zn1 N02 C21 -109.1(2) . . . . ?
N11 Zn1 N02 C02 167.6(2) . . . . ?
Cl1 Zn1 N02 C02 -80.6(2) . . . . ?
Cl2 Zn1 N02 C02 51.2(2) . . . . ?
C01 C02 C03 C04 0.4(4) . . . . ?
N02 C02 C03 C04 177.6(3) . . . . ?
C02 C03 C04 C05 1.6(4) . . . . ?
C03 C04 C05 C10 -1.6(4) . . . . ?
C03 C04 C05 C06 177.4(3) . . . . ?
C04 C05 C06 C07 -178.0(3) . . . . ?
C10 C05 C06 C07 1.1(5) . . . . ?
C05 C06 C07 C08 -1.4(5) . . . . ?
C06 C07 C08 C09 1.5(6) . . . . ?
C07 C08 C09 C10 -1.3(5) . . . . ?
C08 C09 C10 C01 179.5(3) . . . . ?
C08 C09 C10 C05 1.0(5) . . . . ?
C02 C01 C10 C09 -176.3(3) . . . . ?
C31 C01 C10 C09 -0.2(4) . . . . ?
C02 C01 C10 C05 2.2(4) . . . . ?
C31 C01 C10 C05 178.3(3) . . . . ?
C04 C05 C10 C09 178.2(3) . . . . ?
C06 C05 C10 C09 -0.9(4) . . . . ?
C04 C05 C10 C01 -0.3(4) . . . . ?
C06 C05 C10 C01 -179.4(3) . . . . ?
N02 Zn1 N11 C12 0.0(2) . . . . ?
Cl1 Zn1 N11 C12 -112.58(19) . . . . ?
Cl2 Zn1 N11 C12 96.9(2) . . . . ?
N02 Zn1 N11 C20 169.2(3) . . . . ?
Cl1 Zn1 N11 C20 56.7(3) . . . . ?
Cl2 Zn1 N11 C20 -93.8(3) . . . . ?
C20 N11 C12 C13 1.4(5) . . . . ?
Zn1 N11 C12 C13 172.2(3) . . . . ?
C20 N11 C12 C21 -177.5(3) . . . . ?
Zn1 N11 C12 C21 -6.8(3) . . . . ?
N11 C12 C13 C14 -3.7(6) . . . . ?
C21 C12 C13 C14 175.2(3) . . . . ?
C12 C13 C14 C15 2.4(6) . . . . ?
C13 C14 C15 C16 -179.0(4) . . . . ?
C13 C14 C15 C20 0.9(6) . . . . ?
C14 C15 C16 C17 -179.7(4) . . . . ?
C20 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C18 1.7(7) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 C20 -2.1(6) . . . . ?
C17 C18 C19 C22 176.9(4) . . . . ?
C12 N11 C20 C15 2.0(4) . . . . ?
Zn1 N11 C20 C15 -166.3(2) . . . . ?
C12 N11 C20 C19 -177.8(3) . . . . ?
Zn1 N11 C20 C19 13.9(4) . . . . ?
C14 C15 C20 N11 -3.1(5) . . . . ?
C16 C15 C20 N11 176.7(3) . . . . ?
C14 C15 C20 C19 176.7(4) . . . . ?
C16 C15 C20 C19 -3.5(5) . . . . ?
C18 C19 C20 N11 -176.0(3) . . . . ?
C22 C19 C20 N11 5.1(5) . . . . ?
C18 C19 C20 C15 4.2(5) . . . . ?
C22 C19 C20 C15 -174.7(3) . . . . ?
C02 N02 C21 C12 -175.7(3) . . . . ?
Zn1 N02 C21 C12 -13.6(4) . . . . ?
N11 C12 C21 N02 14.7(4) . . . . ?
C13 C12 C21 N02 -164.3(3) . . . . ?
C18 C19 C22 C23 -65.9(4) . . . . ?
C20 C19 C22 C23 113.0(4) . . . . ?
C18 C19 C22 C24 58.4(5) . . . . ?
C20 C19 C22 C24 -122.6(4) . . . . ?
C02 C01 C31 C32 -114.6(3) . . . . ?
C10 C01 C31 C32 69.4(4) . . . . ?
C02 C01 C31 C40 69.1(4) . . . . ?
C10 C01 C31 C40 -107.0(3) . . . . ?
C40 C31 C32 C33 0.2(4) . . . . ?
C01 C31 C32 C33 -176.2(3) . . . . ?
C40 C31 C32 N32 177.8(3) . . . . ?
C01 C31 C32 N32 1.4(5) . . . . ?
C31 C32 N32 C51 43.6(4) . . . . ?
C33 C32 N32 C51 -138.7(3) . . . . ?
C31 C32 N32 Zn2 -137.3(3) . . . . ?
C33 C32 N32 Zn2 40.4(3) . . . . ?
N41 Zn2 N32 C51 -6.3(2) . . . . ?
Cl4 Zn2 N32 C51 -130.9(2) . . . . ?
Cl3 Zn2 N32 C51 94.2(2) . . . . ?
N41 Zn2 N32 C32 174.5(2) . . . . ?
Cl4 Zn2 N32 C32 49.9(2) . . . . ?
Cl3 Zn2 N32 C32 -85.0(2) . . . . ?
C31 C32 C33 C34 -3.6(5) . . . . ?
N32 C32 C33 C34 178.6(3) . . . . ?
C32 C33 C34 C35 3.8(5) . . . . ?
C33 C34 C35 C40 -0.7(5) . . . . ?
C33 C34 C35 C36 177.1(3) . . . . ?
C34 C35 C36 C37 -176.4(3) . . . . ?
C40 C35 C36 C37 1.4(5) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C34 C35 C40 C39 175.5(3) . . . . ?
C36 C35 C40 C39 -2.3(4) . . . . ?
C34 C35 C40 C31 -2.7(4) . . . . ?
C36 C35 C40 C31 179.4(3) . . . . ?
C38 C39 C40 C35 2.0(4) . . . . ?
C38 C39 C40 C31 -179.8(3) . . . . ?
C32 C31 C40 C35 2.9(4) . . . . ?
C01 C31 C40 C35 179.5(3) . . . . ?
C32 C31 C40 C39 -175.3(3) . . . . ?
C01 C31 C40 C39 1.3(4) . . . . ?
N32 Zn2 N41 C42 9.82(19) . . . . ?
Cl4 Zn2 N41 C42 114.62(18) . . . . ?
Cl3 Zn2 N41 C42 -103.73(19) . . . . ?
N32 Zn2 N41 C50 172.4(3) . . . . ?
Cl4 Zn2 N41 C50 -82.8(3) . . . . ?
Cl3 Zn2 N41 C50 58.8(3) . . . . ?
C50 N41 C42 C43 0.0(4) . . . . ?
Zn2 N41 C42 C43 164.9(3) . . . . ?
C50 N41 C42 C51 -176.9(3) . . . . ?
Zn2 N41 C42 C51 -11.9(3) . . . . ?
N41 C42 C43 C44 -1.0(5) . . . . ?
C51 C42 C43 C44 175.8(3) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C43 C44 C45 C46 -177.7(4) . . . . ?
C43 C44 C45 C50 2.5(5) . . . . ?
C44 C45 C46 C47 -179.9(4) . . . . ?
C50 C45 C46 C47 -0.1(5) . . . . ?
C45 C46 C47 C48 3.0(6) . . . . ?
C46 C47 C48 C49 -1.5(6) . . . . ?
C47 C48 C49 C50 -2.9(5) . . . . ?
C47 C48 C49 C52 173.6(3) . . . . ?
C42 N41 C50 C45 2.3(4) . . . . ?
Zn2 N41 C50 C45 -158.7(2) . . . . ?
C42 N41 C50 C49 -176.8(3) . . . . ?
Zn2 N41 C50 C49 22.2(4) . . . . ?
C44 C45 C50 N41 -3.5(5) . . . . ?
C46 C45 C50 N41 176.7(3) . . . . ?
C44 C45 C50 C49 175.5(3) . . . . ?
C46 C45 C50 C49 -4.3(5) . . . . ?
C48 C49 C50 N41 -175.3(3) . . . . ?
C52 C49 C50 N41 8.4(5) . . . . ?
C48 C49 C50 C45 5.6(5) . . . . ?
C52 C49 C50 C45 -170.7(3) . . . . ?
C32 N32 C51 C42 -179.0(3) . . . . ?
Zn2 N32 C51 C42 1.7(4) . . . . ?
N41 C42 C51 N32 7.6(4) . . . . ?
C43 C42 C51 N32 -169.4(3) . . . . ?
C48 C49 C52 C54 -68.4(4) . . . . ?
C50 C49 C52 C54 107.9(4) . . . . ?
C48 C49 C52 C53 57.2(4) . . . . ?
C50 C49 C52 C53 -126.5(4) . . . . ?
