#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/25/4312570.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_4312570
loop_
_publ_author_name
'Lei Zhu'
'Osvaldo dos Santos'
'Chi Wan Koo'
'Marc Rybstein'
'Louise Pape'
'James W. Canary'
_publ_section_title
;
 Geometry-Dependent Phosphodiester Hydrolysis Catalyzed by Binuclear
 Copper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7912
_journal_page_last               7920
_journal_paper_doi               10.1021/ic0340985
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
;
'C46 H44 N10 Zn2, 4(Cl O4), 3(C2 H3 N), C4 H10 O'
;
_chemical_formula_sum            'C56 H63 Cl4 N13 O17 Zn2'
_chemical_formula_weight         1462.73
_chemical_name_common            02129
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier synthesis'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.138(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.411(3)
_cell_length_b                   11.1057(15)
_cell_length_c                   29.054(4)
_cell_measurement_reflns_used    3735
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.36
_cell_volume                     6443.7(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker 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  0.043
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            37432
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.319(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         14738
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0383
_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)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                12099
_reflns_number_total             14738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0340985si20030129_074641_2.cif
_cod_data_source_block           02129
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4312570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 -0.155933(16) 0.05632(3) -0.122191(13) 0.02364(9) Uani 1 1 d . . .
N1 N -0.09863(14) -0.0549(2) -0.15387(10) 0.0241(6) Uani 1 1 d . . .
N2 N -0.10791(15) 0.1853(2) -0.15002(11) 0.0262(6) Uani 1 1 d . . .
N3 N -0.23089(14) -0.0491(2) -0.16863(10) 0.0258(6) Uani 1 1 d . . .
N4 N -0.09642(13) -0.0400(2) -0.06059(10) 0.0235(6) Uani 1 1 d . . .
N1S N -0.21032(15) 0.1765(2) -0.09654(11) 0.0292(7) Uani 1 1 d . . .
C2S C -0.24133(18) 0.2362(3) -0.08249(14) 0.0294(8) Uani 1 1 d . . .
C3S C -0.2823(2) 0.3126(4) -0.06341(17) 0.0456(10) Uani 1 1 d . . .
H3S1 H -0.3274 0.3202 -0.0884 0.068 Uiso 1 1 calc R . .
H3S2 H -0.2618 0.3926 -0.0556 0.068 Uiso 1 1 calc R . .
H3S3 H -0.2851 0.2763 -0.0335 0.068 Uiso 1 1 calc R . .
C1 C -0.09630(17) 0.0116(3) -0.19673(13) 0.0287(8) Uani 1 1 d . . .
H1A H -0.1389 0.0001 -0.2249 0.034 Uiso 1 1 calc R . .
H1B H -0.0594 -0.0198 -0.2063 0.034 Uiso 1 1 calc R . .
C2 C -0.08546(18) 0.1439(3) -0.18487(13) 0.0283(8) Uani 1 1 d . . .
C3 C -0.05670(19) 0.2184(3) -0.20930(15) 0.0357(9) Uani 1 1 d . . .
H3A H -0.0423 0.1878 -0.2343 0.043 Uiso 1 1 calc R . .
C4 C -0.0491(2) 0.3392(3) -0.19672(15) 0.0395(9) Uani 1 1 d . . .
H4A H -0.0271 0.3913 -0.2119 0.047 Uiso 1 1 calc R . .
C5 C -0.0734(2) 0.3841(3) -0.16222(15) 0.0374(9) Uani 1 1 d . . .
H5A H -0.0703 0.4674 -0.1543 0.045 Uiso 1 1 calc R . .
C6 C -0.10230(18) 0.3040(3) -0.13972(13) 0.0296(8) Uani 1 1 d . . .
H6A H -0.1191 0.3338 -0.1158 0.035 Uiso 1 1 calc R . .
C11 C -0.13567(17) -0.1696(3) -0.16660(14) 0.0289(8) Uani 1 1 d . . .
H11A H -0.1220 -0.2226 -0.1372 0.035 Uiso 1 1 calc R . .
H11B H -0.1243 -0.2108 -0.1928 0.035 Uiso 1 1 calc R . .
C12 C -0.21004(18) -0.1489(3) -0.18428(12) 0.0271(7) Uani 1 1 d . . .
C13 C -0.25494(18) -0.2334(3) -0.21309(13) 0.0307(8) Uani 1 1 d . . .
H13A H -0.2393 -0.3054 -0.2229 0.037 Uiso 1 1 calc R . .
C14 C -0.3225(2) -0.2112(3) -0.22725(14) 0.0362(9) Uani 1 1 d . . .
H14A H -0.3540 -0.2662 -0.2481 0.043 Uiso 1 1 calc R . .
C15 C -0.3441(2) -0.1079(3) -0.21083(15) 0.0361(9) Uani 1 1 d . . .
H15A H -0.3905 -0.0924 -0.2195 0.043 Uiso 1 1 calc R . .
C16 C -0.29807(18) -0.0293(3) -0.18229(13) 0.0307(8) Uani 1 1 d . . .
H16A H -0.3130 0.0420 -0.1714 0.037 Uiso 1 1 calc R . .
C21 C -0.03271(17) -0.0670(3) -0.11459(13) 0.0256(7) Uani 1 1 d . . .
H21A H -0.0046 0.0029 -0.1157 0.031 Uiso 1 1 calc R . .
H21B H -0.0106 -0.1406 -0.1204 0.031 Uiso 1 1 calc R . .
C22 C -0.03760(17) -0.0739(3) -0.06407(13) 0.0225(7) Uani 1 1 d . . .
C23 C 0.01601(17) -0.1115(3) -0.02398(13) 0.0278(8) Uani 1 1 d . . .
H23A H 0.0567 -0.1339 -0.0278 0.033 Uiso 1 1 calc R . .
C24 C 0.01067(18) -0.1165(3) 0.02160(13) 0.0306(8) Uani 1 1 d . . .
H24A H 0.0478 -0.1394 0.0499 0.037 Uiso 1 1 calc R . .
C25 C -0.0517(2) -0.0866(3) 0.02546(14) 0.0308(8) Uani 1 1 d . . .
H25A H -0.0577 -0.0914 0.0563 0.037 Uiso 1 1 calc R . .
C26 C -0.10283(16) -0.0508(3) -0.01607(12) 0.0234(7) Uani 1 1 d . . .
C31 C -0.17103(16) -0.0311(3) -0.01496(12) 0.0241(7) Uani 1 1 d . . .
C32 C -0.22621(19) -0.0859(3) -0.05051(14) 0.0253(8) Uani 1 1 d . . .
H32A H -0.2202 -0.1339 -0.0757 0.030 Uiso 1 1 calc R . .
C33 C -0.29015(18) -0.0704(3) -0.04908(13) 0.0258(7) Uani 1 1 d . . .
H33A H -0.3277 -0.1074 -0.0733 0.031 Uiso 1 1 calc R . .
C34 C -0.29877(16) -0.0008(3) -0.01228(12) 0.0233(7) Uani 1 1 d . . .
C35 C -0.24394(18) 0.0530(3) 0.02310(13) 0.0254(8) Uani 1 1 d . . .
H35A H -0.2502 0.1015 0.0480 0.031 Uiso 1 1 calc R . .
C36 C -0.18031(17) 0.0369(3) 0.02245(12) 0.0254(7) Uani 1 1 d . . .
H36A H -0.1429 0.0721 0.0475 0.030 Uiso 1 1 calc R . .
Zn2 Zn -0.314282(16) -0.08857(3) 0.095876(13) 0.02450(9) Uani 1 1 d . . .
N5 N -0.37081(14) 0.0267(2) 0.12666(11) 0.0247(6) Uani 1 1 d . . .
N6 N -0.37432(13) 0.0088(2) 0.03337(10) 0.0213(5) Uani 1 1 d . . .
N7 N -0.35697(15) -0.2151(2) 0.12736(11) 0.0280(7) Uani 1 1 d . . .
N8 N -0.23832(13) 0.0160(2) 0.14113(10) 0.0250(6) Uani 1 1 d . . .
N3S N -0.26185(17) -0.2084(3) 0.06910(12) 0.0328(7) Uani 1 1 d . . .
C5S C -0.2315(2) -0.2676(3) 0.05330(14) 0.0341(8) Uani 1 1 d . . .
C6S C -0.1928(3) -0.3425(4) 0.0333(2) 0.0564(13) Uani 1 1 d . . .
H6S1 H -0.2186 -0.3589 -0.0016 0.085 Uiso 1 1 calc R . .
H6S2 H -0.1823 -0.4186 0.0515 0.085 Uiso 1 1 calc R . .
H6S3 H -0.1511 -0.3011 0.0362 0.085 Uiso 1 1 calc R . .
C41 C -0.43781(17) 0.0363(3) 0.08785(13) 0.0273(7) Uani 1 1 d . . .
H41A H -0.4606 0.1092 0.0935 0.033 Uiso 1 1 calc R . .
H41B H -0.4650 -0.0347 0.0894 0.033 Uiso 1 1 calc R . .
C42 C -0.43244(17) 0.0429(3) 0.03755(13) 0.0239(7) Uani 1 1 d . . .
C43 C -0.48531(19) 0.0824(3) -0.00306(14) 0.0302(8) Uani 1 1 d . . .
H43A H -0.5257 0.1077 0.0005 0.036 Uiso 1 1 calc R . .
C44 C -0.47968(18) 0.0852(3) -0.04890(14) 0.0321(8) Uani 1 1 d . . .
H44A H -0.5167 0.1081 -0.0773 0.038 Uiso 1 1 calc R . .
C45 C -0.41985(19) 0.0545(3) -0.05259(15) 0.0299(8) Uani 1 1 d . . .
H45A H -0.4147 0.0570 -0.0837 0.036 Uiso 1 1 calc R . .
C46 C -0.36640(17) 0.0194(3) -0.01047(12) 0.0267(7) Uani 1 1 d . . .
C51 C -0.37394(19) -0.0390(3) 0.17043(13) 0.0290(8) Uani 1 1 d . . .
H51A H -0.4117 -0.0077 0.1790 0.035 Uiso 1 1 calc R . .
H51B H -0.3320 -0.0255 0.1990 0.035 Uiso 1 1 calc R . .
C52 C -0.38331(17) -0.1707(3) 0.15969(12) 0.0261(7) Uani 1 1 d . . .
C53 C -0.41600(19) -0.2435(3) 0.18268(14) 0.0346(8) Uani 1 1 d . . .
H53A H -0.4357 -0.2094 0.2042 0.042 Uiso 1 1 calc R . .
C54 C -0.4196(2) -0.3662(4) 0.17390(16) 0.0435(10) Uani 1 1 d . . .
H54A H -0.4401 -0.4181 0.1903 0.052 Uiso 1 1 calc R . .
C55 C -0.3928(2) -0.4116(3) 0.14092(17) 0.0428(10) Uani 1 1 d . . .
H55A H -0.3956 -0.4953 0.1337 0.051 Uiso 1 1 calc R . .
C56 C -0.3617(2) -0.3349(3) 0.11837(16) 0.0358(9) Uani 1 1 d . . .
H56A H -0.3431 -0.3673 0.0959 0.043 Uiso 1 1 calc R . .
C61 C -0.33395(17) 0.1399(3) 0.13924(13) 0.0271(7) Uani 1 1 d . . .
H61A H -0.3441 0.1800 0.1662 0.033 Uiso 1 1 calc R . .
H61B H -0.3485 0.1940 0.1102 0.033 Uiso 1 1 calc R . .
C62 C -0.25853(17) 0.1184(3) 0.15556(12) 0.0260(7) Uani 1 1 d . . .
C63 C -0.21466(19) 0.2051(3) 0.18219(13) 0.0319(8) Uani 1 1 d . . .
H63A H -0.2305 0.2764 0.1924 0.038 Uiso 1 1 calc R . .
C64 C -0.14528(19) 0.1857(3) 0.19409(14) 0.0377(9) Uani 1 1 d . . .
H64A H -0.1134 0.2449 0.2113 0.045 Uiso 1 1 calc R . .
C65 C -0.1255(2) 0.0786(3) 0.17990(15) 0.0357(9) Uani 1 1 d . . .
H65A H -0.0792 0.0615 0.1886 0.043 Uiso 1 1 calc R . .
C66 C -0.17224(17) -0.0031(3) 0.15335(12) 0.0291(7) Uani 1 1 d . . .
H66A H -0.1576 -0.0757 0.1432 0.035 Uiso 1 1 calc R . .
Cl1 Cl -0.00406(5) -0.21484(7) 0.16750(3) 0.0333(2) Uani 1 1 d . . .
O1 O -0.07083(18) -0.2114(3) 0.13235(14) 0.0725(10) Uani 1 1 d . . .
O2 O 0.00877(18) -0.3265(3) 0.19290(14) 0.0685(10) Uani 1 1 d . . .
O3 O 0.0060(2) -0.1209(3) 0.20384(14) 0.0680(10) Uani 1 1 d . . .
O4 O 0.04157(16) -0.1949(3) 0.14206(13) 0.0549(8) Uani 1 1 d . . .
Cl2 Cl -0.29759(5) 0.39119(7) 0.05816(3) 0.0337(2) Uani 1 1 d . . .
O5 O -0.23063(16) 0.3750(3) 0.06326(16) 0.0735(11) Uani 1 1 d . . .
O6 O -0.32401(16) 0.4946(3) 0.02799(12) 0.0568(8) Uani 1 1 d . . .
O7 O -0.3025(2) 0.4086(3) 0.10562(13) 0.0660(11) Uani 1 1 d . . .
O8 O -0.33581(14) 0.2869(2) 0.03601(11) 0.0433(7) Uani 1 1 d . . .
Cl3 Cl -0.46313(5) 0.19423(8) -0.19563(4) 0.0366(2) Uani 1 1 d . . .
O9 O -0.39595(19) 0.2017(4) -0.16465(18) 0.0985(15) Uani 1 1 d . . .
O10 O -0.4700(2) 0.1006(3) -0.22978(15) 0.0793(12) Uani 1 1 d . . .
O11 O -0.50263(19) 0.1667(3) -0.16706(14) 0.0685(10) Uani 1 1 d . . .
O12 O -0.48423(19) 0.3051(3) -0.22109(13) 0.0662(10) Uani 1 1 d . . .
Cl4 Cl -0.17523(5) -0.41754(7) -0.08634(3) 0.0332(2) Uani 1 1 d . . .
O13 O -0.24406(16) -0.3917(3) -0.09287(15) 0.0693(10) Uani 1 1 d . . .
O14 O -0.15266(17) -0.5226(2) -0.05626(11) 0.0562(8) Uani 1 1 d . . .
O15 O -0.13493(14) -0.3161(2) -0.06265(11) 0.0392(6) Uani 1 1 d . . .
O16 O -0.1681(2) -0.4378(2) -0.13282(12) 0.0618(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Zn1 N1S 101.29(12) . . ?
N3 Zn1 N4 111.31(10) . . ?
N1S Zn1 N4 105.69(11) . . ?
N3 Zn1 N2 120.98(11) . . ?
N1S Zn1 N2 96.68(10) . . ?
N4 Zn1 N2 116.84(11) . . ?
N3 Zn1 N1 79.84(11) . . ?
N1S Zn1 N1 174.31(11) . . ?
N4 Zn1 N1 78.88(11) . . ?
N2 Zn1 N1 78.07(11) . . ?
C1 N1 C21 112.9(3) . . ?
C1 N1 C11 113.7(3) . . ?
C21 N1 C11 113.3(3) . . ?
C1 N1 Zn1 105.76(19) . . ?
C21 N1 Zn1 104.77(19) . . ?
C11 N1 Zn1 105.3(2) . . ?
C6 N2 C2 118.2(3) . . ?
C6 N2 Zn1 127.0(2) . . ?
C2 N2 Zn1 114.6(2) . . ?
C12 N3 C16 118.8(3) . . ?
C12 N3 Zn1 114.8(2) . . ?
C16 N3 Zn1 126.3(2) . . ?
C22 N4 C26 117.7(3) . . ?
C22 N4 Zn1 112.1(2) . . ?
C26 N4 Zn1 128.7(2) . . ?
C2S N1S Zn1 176.5(3) . . ?
N1S C2S C3S 178.9(4) . . ?
N1 C1 C2 110.3(3) . . ?
N2 C2 C3 122.1(3) . . ?
N2 C2 C1 115.9(3) . . ?
C3 C2 C1 122.0(3) . . ?
C2 C3 C4 118.7(4) . . ?
C5 C4 C3 120.2(3) . . ?
C6 C5 C4 117.6(3) . . ?
N2 C6 C5 123.1(3) . . ?
N1 C11 C12 111.2(3) . . ?
N3 C12 C13 121.5(3) . . ?
N3 C12 C11 117.0(3) . . ?
C13 C12 C11 121.4(3) . . ?
C14 C13 C12 119.0(3) . . ?
C13 C14 C15 119.4(4) . . ?
C16 C15 C14 119.1(4) . . ?
C15 C16 N3 122.1(3) . . ?
N1 C21 C22 112.1(3) . . ?
N4 C22 C23 122.5(3) . . ?
N4 C22 C21 116.8(3) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C25 118.4(3) . . ?
C26 C25 C24 118.4(3) . . ?
N4 C26 C25 123.1(3) . . ?
N4 C26 C31 116.5(3) . . ?
C25 C26 C31 120.3(3) . . ?
C36 C31 C32 119.4(3) . . ?
C36 C31 C26 120.9(3) . . ?
C32 C31 C26 119.6(3) . . ?
C33 C32 C31 120.1(3) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 C46 121.0(3) . . ?
C35 C34 C46 119.0(3) . . ?
C36 C35 C34 120.6(3) . . ?
C35 C36 C31 120.0(3) . . ?
N8 Zn2 N7 118.62(12) . . ?
N8 Zn2 N3S 101.17(12) . . ?
N7 Zn2 N3S 96.67(11) . . ?
N8 Zn2 N6 111.09(10) . . ?
N7 Zn2 N6 120.14(11) . . ?
N3S Zn2 N6 104.57(11) . . ?
N8 Zn2 N5 80.34(11) . . ?
N7 Zn2 N5 79.43(11) . . ?
N3S Zn2 N5 176.04(11) . . ?
N6 Zn2 N5 78.12(10) . . ?
C61 N5 C41 114.8(3) . . ?
C61 N5 C51 113.3(3) . . ?
C41 N5 C51 110.9(3) . . ?
C61 N5 Zn2 106.3(2) . . ?
C41 N5 Zn2 105.1(2) . . ?
C51 N5 Zn2 105.50(19) . . ?
C42 N6 C46 119.7(3) . . ?
C42 N6 Zn2 111.3(2) . . ?
C46 N6 Zn2 127.8(2) . . ?
C52 N7 C56 118.2(3) . . ?
C52 N7 Zn2 115.0(2) . . ?
C56 N7 Zn2 126.8(3) . . ?
C62 N8 C66 118.7(3) . . ?
C62 N8 Zn2 114.3(2) . . ?
C66 N8 Zn2 126.7(2) . . ?
C5S N3S Zn2 175.4(3) . . ?
N3S C5S C6S 179.8(6) . . ?
N5 C41 C42 110.6(3) . . ?
N6 C42 C43 120.8(3) . . ?
N6 C42 C41 118.0(3) . . ?
C43 C42 C41 121.2(3) . . ?
C42 C43 C44 120.1(3) . . ?
C45 C44 C43 118.7(3) . . ?
C44 C45 C46 119.7(3) . . ?
N6 C46 C45 120.6(3) . . ?
N6 C46 C34 118.4(3) . . ?
C45 C46 C34 120.9(3) . . ?
N5 C51 C52 110.2(3) . . ?
N7 C52 C53 122.1(3) . . ?
N7 C52 C51 116.4(3) . . ?
C53 C52 C51 121.5(3) . . ?
C54 C53 C52 119.3(3) . . ?
C55 C54 C53 118.6(3) . . ?
C54 C55 C56 119.8(4) . . ?
N7 C56 C55 122.0(4) . . ?
N5 C61 C62 111.0(3) . . ?
N8 C62 C63 122.7(3) . . ?
N8 C62 C61 117.5(3) . . ?
C63 C62 C61 119.8(3) . . ?
C62 C63 C64 118.4(3) . . ?
C65 C64 C63 117.9(3) . . ?
C66 C65 C64 120.2(4) . . ?
N8 C66 C65 122.1(3) . . ?
O2 Cl1 O1 110.6(2) . . ?
O2 Cl1 O4 111.2(2) . . ?
O1 Cl1 O4 108.6(2) . . ?
O2 Cl1 O3 107.6(2) . . ?
O1 Cl1 O3 110.6(2) . . ?
O4 Cl1 O3 108.32(19) . . ?
O5 Cl2 O8 110.0(2) . . ?
O5 Cl2 O6 109.4(2) . . ?
O8 Cl2 O6 109.80(19) . . ?
O5 Cl2 O7 110.0(3) . . ?
O8 Cl2 O7 108.3(2) . . ?
O6 Cl2 O7 109.34(19) . . ?
O9 Cl3 O10 108.7(3) . . ?
O9 Cl3 O11 109.2(3) . . ?
O10 Cl3 O11 108.7(2) . . ?
O9 Cl3 O12 110.1(3) . . ?
O10 Cl3 O12 109.8(2) . . ?
O11 Cl3 O12 110.3(2) . . ?
O16 Cl4 O14 108.69(18) . . ?
O16 Cl4 O15 109.0(2) . . ?
O14 Cl4 O15 109.54(19) . . ?
O16 Cl4 O13 111.0(2) . . ?
O14 Cl4 O13 110.2(2) . . ?
O15 Cl4 O13 108.38(18) . . ?
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 N3 2.051(3) . ?
Zn1 N1S 2.078(3) . ?
Zn1 N4 2.080(3) . ?
Zn1 N2 2.088(3) . ?
Zn1 N1 2.166(3) . ?
N1 C1 1.464(4) . ?
N1 C21 1.466(4) . ?
N1 C11 1.475(4) . ?
N2 C6 1.348(4) . ?
N2 C2 1.349(4) . ?
N3 C12 1.334(4) . ?
N3 C16 1.365(4) . ?
N4 C22 1.353(4) . ?
N4 C26 1.354(4) . ?
N1S C2S 1.115(4) . ?
C2S C3S 1.466(5) . ?
C1 C2 1.508(5) . ?
C2 C3 1.372(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.378(6) . ?
C5 C6 1.376(5) . ?
C11 C12 1.504(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.375(5) . ?
C14 C15 1.385(5) . ?
C15 C16 1.353(5) . ?
C21 C22 1.511(5) . ?
C22 C23 1.373(5) . ?
C23 C24 1.371(5) . ?
C24 C25 1.420(5) . ?
C25 C26 1.363(5) . ?
C26 C31 1.489(4) . ?
C31 C36 1.395(4) . ?
C31 C32 1.398(5) . ?
C32 C33 1.395(5) . ?
C33 C34 1.384(4) . ?
C34 C35 1.386(5) . ?
C34 C46 1.485(4) . ?
C35 C36 1.381(5) . ?
Zn2 N8 2.044(3) . ?
Zn2 N7 2.061(3) . ?
Zn2 N3S 2.066(3) . ?
Zn2 N6 2.106(3) . ?
Zn2 N5 2.164(3) . ?
N5 C61 1.459(4) . ?
N5 C41 1.474(4) . ?
N5 C51 1.488(4) . ?
N6 C42 1.348(4) . ?
N6 C46 1.350(4) . ?
N7 C52 1.351(4) . ?
N7 C56 1.353(4) . ?
N8 C62 1.337(4) . ?
N8 C66 1.345(4) . ?
N3S C5S 1.131(4) . ?
C5S C6S 1.438(5) . ?
C41 C42 1.509(5) . ?
C42 C43 1.379(5) . ?
C43 C44 1.380(5) . ?
C44 C45 1.367(5) . ?
C45 C46 1.396(5) . ?
C51 C52 1.494(5) . ?
C52 C53 1.388(5) . ?
C53 C54 1.384(5) . ?
C54 C55 1.378(6) . ?
C55 C56 1.383(5) . ?
C61 C62 1.529(5) . ?
C62 C63 1.373(5) . ?
C63 C64 1.415(5) . ?
C64 C65 1.374(5) . ?
C65 C66 1.365(5) . ?
Cl1 O2 1.418(3) . ?
Cl1 O1 1.427(4) . ?
Cl1 O4 1.439(3) . ?
Cl1 O3 1.444(3) . ?
Cl2 O5 1.399(3) . ?
Cl2 O8 1.430(3) . ?
Cl2 O6 1.432(3) . ?
Cl2 O7 1.433(4) . ?
Cl3 O9 1.397(4) . ?
Cl3 O10 1.407(3) . ?
Cl3 O11 1.416(3) . ?
Cl3 O12 1.423(3) . ?
Cl4 O16 1.431(4) . ?
Cl4 O14 1.433(3) . ?
Cl4 O15 1.435(3) . ?
Cl4 O13 1.445(3) . ?
