# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnCl2_original_THF
_database_code_depnum_ccdc_archive 'CCDC 2279103'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H88 Cl4 N4 O9 Zn2'
_chemical_formula_weight         1618.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0038 0.0019 '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 0.0074 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0126 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1603 0.1746 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2662 1.5418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.135(2)
_cell_length_b                   19.665(4)
_cell_length_c                   21.122(4)
_cell_angle_alpha                106.71(3)
_cell_angle_beta                 102.08(3)
_cell_angle_gamma                104.65(3)
_cell_volume                     4082.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    68101
_cell_measurement_theta_min      0.424
_cell_measurement_theta_max      33.521

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.740
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37941
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.194
_diffrn_reflns_theta_max         32.977
_diffrn_reflns_theta_full        26.359
_diffrn_measured_fraction_theta_max 0.722
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.722
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             19656
_reflns_number_gt                8850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1547P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19656
_refine_ls_number_parameters     1102
_refine_ls_number_restraints     1767
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.2321
_refine_ls_wR_factor_gt          0.2005
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1B O 0.577(2) 0.6223(8) 0.6066(11) 0.234(4) Uani 0.382(5) 1 d D U P A -2
C1E C 0.576(2) 0.5791(11) 0.6525(8) 0.209(4) Uani 0.382(5) 1 d D U P A -2
H1EA H 0.554506 0.603706 0.693317 0.251 Uiso 0.382(5) 1 calc R U P A -2
H1EB H 0.660068 0.573062 0.667014 0.251 Uiso 0.382(5) 1 calc R U P A -2
C1F C 0.4709(19) 0.5032(10) 0.6083(10) 0.197(5) Uani 0.382(5) 1 d D U P A -2
H1FA H 0.384305 0.505823 0.605873 0.236 Uiso 0.382(5) 1 calc R U P A -2
H1FB H 0.482370 0.464063 0.625869 0.236 Uiso 0.382(5) 1 calc R U P A -2
C1G C 0.496(2) 0.4905(9) 0.5380(9) 0.194(5) Uani 0.382(5) 1 d D U P A -2
H1GA H 0.565479 0.469702 0.535528 0.233 Uiso 0.382(5) 1 calc R U P A -2
H1GB H 0.417630 0.457107 0.500284 0.233 Uiso 0.382(5) 1 calc R U P A -2
C1H C 0.534(2) 0.5692(12) 0.5363(10) 0.213(5) Uani 0.382(5) 1 d D U P A -2
H1HA H 0.602828 0.576824 0.515151 0.255 Uiso 0.382(5) 1 calc R U P A -2
H1HB H 0.459421 0.576474 0.509137 0.255 Uiso 0.382(5) 1 calc R U P A -2
O1 O 0.9052(9) 0.8993(5) 0.6606(6) 0.297(3) Uani 1 1 d D U . . .
C1 C 0.6924(4) 0.2460(2) 0.6913(2) 0.0888(11) Uani 1 1 d . U . . .
H1 H 0.677623 0.211128 0.713014 0.107 Uiso 1 1 calc R U . . .
Zn2 Zn 0.34474(4) 0.87762(2) 0.53876(2) 0.07749(16) Uani 1 1 d . U . . .
Cl2 Cl 0.19771(11) 0.79048(6) 0.55523(6) 0.0963(3) Uani 1 1 d . U . . .
O2 O 0.7475(3) 0.39863(15) 0.59008(15) 0.0881(7) Uani 1 1 d . U . . .
O2A O 0.3962(14) 0.8214(6) 0.8183(7) 0.221(4) Uani 0.572(6) 1 d D U P B 3
C2A C 0.4931(13) 0.7960(12) 0.8469(11) 0.240(4) Uani 0.572(6) 1 d D U P B 3
H2AA H 0.570916 0.838273 0.876132 0.288 Uiso 0.572(6) 1 calc R U P B 3
H2AB H 0.515311 0.763508 0.810376 0.288 Uiso 0.572(6) 1 calc R U P B 3
C2B C 0.4386(16) 0.7520(7) 0.8901(8) 0.227(4) Uani 0.572(6) 1 d D U P B 3
H2BA H 0.464412 0.783737 0.938674 0.272 Uiso 0.572(6) 1 calc R U P B 3
H2BB H 0.466518 0.708473 0.886238 0.272 Uiso 0.572(6) 1 calc R U P B 3
C2C C 0.2885(14) 0.7281(9) 0.8555(10) 0.230(4) Uani 0.572(6) 1 d D U P B 3
H2CA H 0.256434 0.680820 0.816381 0.276 Uiso 0.572(6) 1 calc R U P B 3
H2CB H 0.241021 0.723519 0.888513 0.276 Uiso 0.572(6) 1 calc R U P B 3
C2D C 0.2785(13) 0.7934(9) 0.8321(10) 0.213(4) Uani 0.572(6) 1 d D U P B 3
H2DA H 0.204922 0.776195 0.790696 0.255 Uiso 0.572(6) 1 calc R U P B 3
H2DB H 0.267006 0.832355 0.868303 0.255 Uiso 0.572(6) 1 calc R U P B 3
O2B O 0.4019(18) 0.6885(8) 0.8428(9) 0.236(4) Uani 0.428(6) 1 d D U P B 4
C2E C 0.502(2) 0.7505(12) 0.8426(14) 0.234(4) Uani 0.428(6) 1 d D U P B 4
H2E1 H 0.505664 0.743746 0.795830 0.281 Uiso 0.428(6) 1 calc R U P B 4
H2E2 H 0.585871 0.755762 0.871549 0.281 Uiso 0.428(6) 1 calc R U P B 4
C2F C 0.461(2) 0.8212(9) 0.8724(14) 0.223(4) Uani 0.428(6) 1 d D U P B 4
H2F1 H 0.533500 0.860433 0.910170 0.268 Uiso 0.428(6) 1 calc R U P B 4
H2F2 H 0.436221 0.841046 0.836561 0.268 Uiso 0.428(6) 1 calc R U P B 4
C2G C 0.348(2) 0.7956(11) 0.8982(13) 0.222(4) Uani 0.428(6) 1 d D U P B 4
H2G1 H 0.267485 0.793576 0.868033 0.266 Uiso 0.428(6) 1 calc R U P B 4
H2G2 H 0.361940 0.828767 0.944977 0.266 Uiso 0.428(6) 1 calc R U P B 4
C2H C 0.345(2) 0.7148(11) 0.8963(12) 0.231(4) Uani 0.428(6) 1 d D U P B 4
H2H1 H 0.395773 0.717056 0.940675 0.277 Uiso 0.428(6) 1 calc R U P B 4
H2H2 H 0.256433 0.681950 0.885142 0.277 Uiso 0.428(6) 1 calc R U P B 4
N2 N 0.4409(3) 0.43450(19) 0.85381(18) 0.0869(9) Uani 1 1 d . U . . .
C2 C 0.6110(4) 0.2906(2) 0.6869(2) 0.0784(9) Uani 1 1 d . U . . .
Zn3 Zn 0.31333(5) 0.33579(3) 0.77566(2) 0.08486(17) Uani 1 1 d . U . . .
Cl3 Cl 0.28548(11) 0.94163(6) 0.47586(6) 0.0937(3) Uani 1 1 d . U . . .
O3 O 0.9930(6) 0.6016(3) 0.8569(4) 0.211(2) Uani 1 1 d . U . . .
O3A O 0.7111(15) 0.3042(8) 0.8845(7) 0.261(4) Uani 0.598(6) 1 d D U P C 5
C3A C 0.6445(12) 0.2409(11) 0.8999(11) 0.269(4) Uani 0.598(6) 1 d D U P C 5
H3AA H 0.611376 0.195233 0.859123 0.322 Uiso 0.598(6) 1 calc R U P C 5
H3AB H 0.572176 0.249389 0.916005 0.322 Uiso 0.598(6) 1 calc R U P C 5
C3B C 0.7475(19) 0.2347(10) 0.9575(9) 0.257(4) Uani 0.598(6) 1 d D U P C 5
H3BA H 0.745585 0.262699 1.003107 0.309 Uiso 0.598(6) 1 calc R U P C 5
H3BB H 0.733063 0.182564 0.952923 0.309 Uiso 0.598(6) 1 calc R U P C 5
C3C C 0.8739(14) 0.2682(11) 0.9464(10) 0.242(4) Uani 0.598(6) 1 d D U P C 5
H3CA H 0.903591 0.228902 0.922150 0.291 Uiso 0.598(6) 1 calc R U P C 5
H3CB H 0.940065 0.299414 0.990411 0.291 Uiso 0.598(6) 1 calc R U P C 5
C3D C 0.8465(15) 0.3152(11) 0.9030(11) 0.256(5) Uani 0.598(6) 1 d D U P C 5
H3DA H 0.895619 0.368025 0.929262 0.307 Uiso 0.598(6) 1 calc R U P C 5
H3DB H 0.872567 0.300056 0.861485 0.307 Uiso 0.598(6) 1 calc R U P C 5
O3B O 0.701(2) 0.3153(12) 0.9666(9) 0.261(4) Uani 0.402(6) 1 d D U P C 6
C3E C 0.825(2) 0.3350(11) 0.9535(15) 0.258(4) Uani 0.402(6) 1 d D U P C 6
H3E1 H 0.895833 0.349909 0.995809 0.309 Uiso 0.402(6) 1 calc R U P C 6
H3E2 H 0.835537 0.376747 0.937046 0.309 Uiso 0.402(6) 1 calc R U P C 6
C3F C 0.829(2) 0.2664(16) 0.8990(15) 0.259(4) Uani 0.402(6) 1 d D U P C 6
H3F1 H 0.884268 0.242773 0.919697 0.311 Uiso 0.402(6) 1 calc R U P C 6
H3F2 H 0.860379 0.280070 0.863377 0.311 Uiso 0.402(6) 1 calc R U P C 6
C3G C 0.688(3) 0.2142(12) 0.8689(10) 0.261(5) Uani 0.402(6) 1 d D U P C 6
H3G1 H 0.682001 0.161735 0.853650 0.314 Uiso 0.402(6) 1 calc R U P C 6
H3G2 H 0.640546 0.224245 0.830400 0.314 Uiso 0.402(6) 1 calc R U P C 6
C3H C 0.637(2) 0.2355(13) 0.9322(14) 0.270(5) Uani 0.402(6) 1 d D U P C 6
H3H1 H 0.543041 0.223340 0.917366 0.324 Uiso 0.402(6) 1 calc R U P C 6
H3H2 H 0.659071 0.208933 0.962717 0.324 Uiso 0.402(6) 1 calc R U P C 6
N3 N 0.4784(3) 0.83276(17) 0.50601(16) 0.0777(8) Uani 1 1 d . U . . .
C3 C 0.4468(5) 0.5033(2) 0.8471(2) 0.0952(12) Uani 1 1 d . U . . .
H3 H 0.388732 0.503740 0.808626 0.114 Uiso 1 1 calc R U . . .
Cl4 Cl 0.14445(11) 0.36566(7) 0.73301(6) 0.1013(3) Uani 1 1 d . U . . .
O4 O 0.7757(3) 0.68729(14) 0.47082(15) 0.0849(7) Uani 1 1 d . U . . .
N4 N 0.4359(3) 0.32986(18) 0.71493(17) 0.0829(8) Uani 1 1 d . U . . .
C4 C 0.4989(4) 0.7740(2) 0.5230(2) 0.0819(10) Uani 1 1 d . U . . .
H4 H 0.446534 0.752634 0.545931 0.098 Uiso 1 1 calc R U . . .
Cl5 Cl 0.29496(15) 0.23792(7) 0.80862(7) 0.1171(4) Uani 1 1 d . U . . .
O5 O 0.7089(3) 0.70361(15) 0.99281(15) 0.0945(8) Uani 1 1 d . U . . .
N5 N 0.4675(3) 0.94289(19) 0.63857(17) 0.0859(8) Uani 1 1 d . U . . .
C5 C 0.6742(4) 0.7773(2) 0.47407(19) 0.0740(9) Uani 1 1 d . U . . .
O6 O 0.7374(4) 1.00342(19) 0.87791(17) 0.1228(11) Uani 1 1 d . U . . .
C6 C 0.7854(4) 0.5000(3) 0.3654(2) 0.0904(11) Uani 1 1 d . U . . .
H6 H 0.786777 0.537838 0.347144 0.108 Uiso 1 1 calc R U . . .
C7 C 1.1045(13) 0.9795(7) 0.6699(7) 0.248(4) Uani 1 1 d . U . . .
H7A H 1.164374 0.969324 0.644005 0.297 Uiso 1 1 calc R U . . .
H7B H 1.123985 1.033584 0.689241 0.297 Uiso 1 1 calc R U . . .
C8 C 0.8687(10) 0.5724(6) 0.8637(6) 0.225(3) Uani 1 1 d . U . . .
H8A H 0.875990 0.584396 0.912498 0.270 Uiso 1 1 calc R U . . .
H8B H 0.811179 0.596281 0.844903 0.270 Uiso 1 1 calc R U . . .
C9 C 0.8242(4) 0.5197(2) 0.4376(2) 0.0799(9) Uani 1 1 d . U . . .
C10 C 0.7460(5) 0.4277(3) 0.3212(3) 0.1079(13) Uani 1 1 d . U . . .
H10 H 0.721672 0.417025 0.273550 0.129 Uiso 1 1 calc R U . . .
C11 C 0.7413(5) 0.3685(3) 0.3464(3) 0.1084(14) Uani 1 1 d . U . . .
H11 H 0.715007 0.319155 0.315522 0.130 Uiso 1 1 calc R U . . .
C12 C 0.7753(4) 0.3834(2) 0.4159(3) 0.0970(12) Uani 1 1 d . U . . .
H12 H 0.770171 0.343632 0.431760 0.116 Uiso 1 1 calc R U . . .
C13 C 0.8189(4) 0.4588(2) 0.4654(2) 0.0819(10) Uani 1 1 d . U . . .
C14 C 0.8565(4) 0.4765(2) 0.5359(2) 0.0825(10) Uani 1 1 d . U . . .
C15 C 0.8943(4) 0.5493(2) 0.5827(2) 0.0828(10) Uani 1 1 d . U . . .
C16 C 0.9003(4) 0.6103(2) 0.5561(2) 0.0805(9) Uani 1 1 d . U . . .
C17 C 0.8677(4) 0.5939(2) 0.4845(2) 0.0788(9) Uani 1 1 d . U . . .
C18 C 0.9260(5) 0.5683(3) 0.6549(2) 0.1003(12) Uani 1 1 d . U . . .
H18 H 0.923215 0.530283 0.673011 0.120 Uiso 1 1 calc R U . . .
C19 C 0.9612(5) 0.6413(3) 0.6998(3) 0.1128(14) Uani 1 1 d . U . . .
H19 H 0.978034 0.652190 0.747287 0.135 Uiso 1 1 calc R U . . .
C20 C 0.9712(5) 0.6985(3) 0.6730(3) 0.1077(13) Uani 1 1 d D U . . .
H20 H 1.000164 0.748241 0.703398 0.129 Uiso 1 1 calc R U . . .
C21 C 0.9405(4) 0.6840(2) 0.6051(2) 0.0916(11) Uani 1 1 d . U . . .
H21 H 0.945588 0.723947 0.589337 0.110 Uiso 1 1 calc R U . . .
C22 C 0.8596(4) 0.4138(2) 0.5654(2) 0.0862(10) Uani 1 1 d . U . . .
H22A H 0.855817 0.368711 0.529539 0.103 Uiso 1 1 calc R U . . .
H22B H 0.939324 0.429802 0.603124 0.103 Uiso 1 1 calc R U . . .
C23 C 0.7377(4) 0.3490(2) 0.6243(2) 0.0785(9) Uani 1 1 d . U . . .
C24 C 0.6354(4) 0.3427(2) 0.65356(19) 0.0756(9) Uani 1 1 d . U . . .
C25 C 0.7924(4) 0.2548(2) 0.6632(2) 0.0869(10) Uani 1 1 d . U . . .
H25 H 0.846541 0.226165 0.666847 0.104 Uiso 1 1 calc R U . . .
C26 C 0.8153(4) 0.3052(2) 0.6297(2) 0.0823(10) Uani 1 1 d . U . . .
H26 H 0.883632 0.309567 0.610571 0.099 Uiso 1 1 calc R U . . .
C27 C 0.8791(4) 0.6580(2) 0.4591(2) 0.0810(10) Uani 1 1 d . U . . .
H27A H 0.963214 0.696972 0.483907 0.097 Uiso 1 1 calc R U . . .
H27B H 0.870935 0.640735 0.409980 0.097 Uiso 1 1 calc R U . . .
C28 C 0.7735(4) 0.7504(2) 0.4570(2) 0.0801(9) Uani 1 1 d . U . . .
C29 C 0.8542(4) 0.7854(2) 0.4259(2) 0.0878(10) Uani 1 1 d . U . . .
H29 H 0.919864 0.767753 0.414658 0.105 Uiso 1 1 calc R U . . .
C30 C 0.8362(5) 0.8474(2) 0.4116(2) 0.0976(12) Uani 1 1 d . U . . .
H30 H 0.891392 0.871225 0.391206 0.117 Uiso 1 1 calc R U . . .
C31 C 0.7408(5) 0.8742(2) 0.4264(2) 0.0922(11) Uani 1 1 d . U . . .
H31 H 0.730427 0.915498 0.415669 0.111 Uiso 1 1 calc R U . . .
C32 C 0.6574(4) 0.8394(2) 0.4580(2) 0.0799(9) Uani 1 1 d . U . . .
C33 C 0.5528(4) 0.3879(2) 0.6513(2) 0.0818(10) Uani 1 1 d . U . . .
H33 H 0.564063 0.421988 0.628519 0.098 Uiso 1 1 calc R U . . .
C34 C 0.4587(4) 0.3807(2) 0.6825(2) 0.0839(10) Uani 1 1 d . U . . .
H34 H 0.407428 0.411354 0.681958 0.101 Uiso 1 1 calc R U . . .
C35 C 0.5091(4) 0.2877(2) 0.7170(2) 0.0826(10) Uani 1 1 d . U . . .
H35 H 0.492984 0.253684 0.739545 0.099 Uiso 1 1 calc R U . . .
C36 C 0.5548(4) 0.8634(2) 0.4749(2) 0.0823(10) Uani 1 1 d . U . . .
H36 H 0.540604 0.903391 0.463157 0.099 Uiso 1 1 calc R U . . .
C37 C 0.5913(4) 0.7457(2) 0.5080(2) 0.0800(10) Uani 1 1 d . U . . .
H37 H 0.600882 0.705001 0.520005 0.096 Uiso 1 1 calc R U . . .
C38 C 0.5318(4) 0.5688(2) 0.8931(2) 0.0948(12) Uani 1 1 d D U . . .
H38 H 0.532108 0.613365 0.885912 0.114 Uiso 1 1 calc R U . . .
C39 C 0.6217(4) 0.5712(2) 0.9528(2) 0.0837(10) Uani 1 1 d . U . . .
C40 C 0.6188(4) 0.5012(2) 0.9599(2) 0.0793(9) Uani 1 1 d . U . . .
C41 C 0.5245(4) 0.4352(2) 0.9084(2) 0.0834(10) Uani 1 1 d . U . . .
H41 H 0.521293 0.389350 0.913294 0.100 Uiso 1 1 calc R U . . .
C42 C 0.5760(4) 0.9965(2) 0.6493(2) 0.0848(10) Uani 1 1 d . U . . .
H42 H 0.585522 1.013446 0.613250 0.102 Uiso 1 1 calc R U . . .
C43 C 0.6792(4) 1.0301(2) 0.7124(2) 0.0880(10) Uani 1 1 d . U . . .
C44 C 0.6611(5) 1.0039(2) 0.7658(2) 0.0933(11) Uani 1 1 d . U . . .
C45 C 0.5432(5) 0.9479(3) 0.7546(2) 0.0986(12) Uani 1 1 d . U . . .
H45 H 0.528555 0.930423 0.789781 0.118 Uiso 1 1 calc R U . . .
C46 C 0.4520(5) 0.9199(3) 0.6923(2) 0.0981(12) Uani 1 1 d . U . . .
H46 H 0.374363 0.882967 0.685433 0.118 Uiso 1 1 calc R U . . .
C47 C 0.7109(4) 0.6387(2) 1.0047(2) 0.0862(10) Uani 1 1 d . U . . .
C48 C 0.7948(4) 0.6354(2) 1.0602(2) 0.0917(11) Uani 1 1 d . U . . .
H48 H 0.855708 0.679542 1.093909 0.110 Uiso 1 1 calc R U . . .
C49 C 0.7896(5) 0.5653(3) 1.0667(2) 0.0974(12) Uani 1 1 d . U . . .
H49 H 0.845843 0.564026 1.105335 0.117 Uiso 1 1 calc R U . . .
C50 C 0.7040(4) 0.4998(3) 1.0176(2) 0.0923(11) Uani 1 1 d . U . . .
H50 H 0.702229 0.454133 1.022531 0.111 Uiso 1 1 calc R U . . .
C51 C 0.8087(5) 0.7720(2) 1.0400(2) 0.0936(11) Uani 1 1 d . U . . .
H51A H 0.893305 0.765441 1.045834 0.112 Uiso 1 1 calc R U . . .
H51B H 0.794124 0.785581 1.085005 0.112 Uiso 1 1 calc R U . . .
C52 C 0.8045(4) 0.8334(2) 1.0103(2) 0.0915(11) Uani 1 1 d . U . . .
C53 C 0.7459(5) 0.8869(3) 1.0365(2) 0.1004(12) Uani 1 1 d . U . . .
C54 C 0.7533(5) 0.9482(3) 1.0105(2) 0.1020(13) Uani 1 1 d . U . . .
C55 C 0.8206(5) 0.9540(3) 0.9622(2) 0.1016(13) Uani 1 1 d . U . . .
C56 C 0.8722(5) 0.8978(3) 0.9338(2) 0.1033(13) Uani 1 1 d . U . . .
C57 C 0.8641(5) 0.8368(3) 0.9589(2) 0.0977(12) Uani 1 1 d . U . . .
C58 C 0.7959(5) 1.0854(2) 0.7211(2) 0.0990(12) Uani 1 1 d . U . . .
H58 H 0.807253 1.102097 0.685122 0.119 Uiso 1 1 calc R U . . .
C59 C 0.8904(5) 1.1136(3) 0.7818(3) 0.1179(15) Uani 1 1 d . U . . .
H59 H 0.967751 1.150172 0.787628 0.141 Uiso 1 1 calc R U . . .
C60 C 0.8749(5) 1.0890(3) 0.8374(3) 0.1167(16) Uani 1 1 d . U . . .
H60 H 0.941396 1.110151 0.879401 0.140 Uiso 1 1 calc R U . . .
C61 C 0.7636(5) 1.0347(3) 0.8298(2) 0.1058(13) Uani 1 1 d . U . . .
C62 C 0.6767(5) 0.8828(3) 1.0844(3) 0.1114(14) Uani 1 1 d D U . . .
H62 H 0.671469 0.844092 1.101861 0.134 Uiso 1 1 calc R U . . .
C63 C 0.6175(6) 0.9331(4) 1.1060(3) 0.1362(17) Uani 1 1 d D U . . .
H63 H 0.571162 0.927768 1.137195 0.163 Uiso 1 1 calc R U . . .
C64 C 0.6244(7) 0.9937(4) 1.0822(3) 0.1360(17) Uani 1 1 d . U . . .
H64 H 0.584841 1.028814 1.098192 0.163 Uiso 1 1 calc R U . . .
C65 C 0.6892(6) 0.9996(3) 1.0362(3) 0.1191(15) Uani 1 1 d . U . . .
H65 H 0.692525 1.039238 1.020118 0.143 Uiso 1 1 calc R U . . .
C66 C 0.8434(5) 1.0215(3) 0.9405(2) 0.1124(15) Uani 1 1 d . U . . .
H66A H 0.844772 1.065008 0.977147 0.135 Uiso 1 1 calc R U . . .
H66B H 0.926458 1.032905 0.931141 0.135 Uiso 1 1 calc R U . . .
C67 C 0.9337(6) 0.8994(3) 0.8821(3) 0.1249(16) Uani 1 1 d . U . . .
H67 H 0.938094 0.938202 0.864874 0.150 Uiso 1 1 calc R U . . .
C68 C 0.9866(7) 0.8468(4) 0.8565(3) 0.1395(18) Uani 1 1 d . U . . .
H68 H 1.027111 0.850171 0.822639 0.167 Uiso 1 1 calc R U . . .
C69 C 0.9803(7) 0.7862(4) 0.8812(3) 0.1391(18) Uani 1 1 d . U . . .
H69 H 1.016502 0.749738 0.864145 0.167 Uiso 1 1 calc R U . . .
C70 C 0.9193(5) 0.7830(3) 0.9310(3) 0.1151(14) Uani 1 1 d . U . . .
H70 H 0.914335 0.743226 0.946973 0.138 Uiso 1 1 calc R U . . .
C71 C 0.9920(11) 0.9100(5) 0.7233(5) 0.223(3) Uani 1 1 d D U . . .
H71A H 0.992179 0.862171 0.727437 0.267 Uiso 1 1 calc R U . . .
H71B H 0.970016 0.938711 0.762249 0.267 Uiso 1 1 calc R U . . .
C72 C 1.1150(11) 0.9510(7) 0.7204(7) 0.258(4) Uani 1 1 d D U . . .
H72A H 1.161356 0.991809 0.764614 0.309 Uiso 1 1 calc R U . . .
H72B H 1.166169 0.917812 0.713167 0.309 Uiso 1 1 calc R U . . .
C73 C 0.9674(13) 0.9418(7) 0.6243(6) 0.260(4) Uani 1 1 d D U . . .
H73A H 0.926757 0.978529 0.618075 0.313 Uiso 1 1 calc R U . . .
H73B H 0.963244 0.908820 0.579208 0.313 Uiso 1 1 calc R U . . .
C74 C 0.8143(9) 0.4945(5) 0.8293(5) 0.215(3) Uani 1 1 d D U . . .
H74A H 0.743963 0.481386 0.787397 0.258 Uiso 1 1 calc R U . . .
H74B H 0.781994 0.469769 0.859056 0.258 Uiso 1 1 calc R U . . .
C75 C 0.9247(8) 0.4750(5) 0.8135(5) 0.192(3) Uani 1 1 d D U . . .
H75A H 0.942269 0.439703 0.835106 0.230 Uiso 1 1 calc R U . . .
H75B H 0.903980 0.450713 0.763756 0.230 Uiso 1 1 calc R U . . .
C76 C 1.0395(8) 0.5417(4) 0.8385(5) 0.176(2) Uani 1 1 d . U . . .
H76A H 1.102535 0.542384 0.878334 0.211 Uiso 1 1 calc R U . . .
H76B H 1.080235 0.543657 0.802448 0.211 Uiso 1 1 calc R U . . .
O1A O 0.6250(13) 0.7117(8) 0.6764(7) 0.262(4) Uani 0.618(5) 1 d D U P A 1
C1A C 0.600(2) 0.6319(9) 0.6519(7) 0.239(4) Uani 0.618(5) 1 d D U P A 1
H1AA H 0.662732 0.619948 0.628898 0.287 Uiso 0.618(5) 1 calc R U P A 1
H1AB H 0.513275 0.605891 0.618937 0.287 Uiso 0.618(5) 1 calc R U P A 1
C1B C 0.6109(16) 0.6073(7) 0.7148(9) 0.212(4) Uani 0.618(5) 1 d D U P A 1
H1BA H 0.542094 0.560325 0.704316 0.255 Uiso 0.618(5) 1 calc R U P A 1
H1BB H 0.694572 0.600991 0.729731 0.255 Uiso 0.618(5) 1 calc R U P A 1
C1C C 0.5971(17) 0.6701(9) 0.7686(7) 0.237(5) Uani 0.618(5) 1 d D U P A 1
H1CA H 0.650296 0.677688 0.814408 0.284 Uiso 0.618(5) 1 calc R U P A 1
H1CB H 0.507022 0.660032 0.768224 0.284 Uiso 0.618(5) 1 calc R U P A 1
C1D C 0.644(2) 0.7381(7) 0.7489(8) 0.268(5) Uani 0.618(5) 1 d D U P A 1
H1DA H 0.594337 0.771541 0.760427 0.321 Uiso 0.618(5) 1 calc R U P A 1
H1DB H 0.735099 0.765523 0.774055 0.321 Uiso 0.618(5) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1B C1H 1.443(9) . ?
O1B C1E 1.459(10) . ?
C1E C1F 1.525(9) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1F C1G 1.528(9) . ?
C1F H1FA 0.9700 . ?
C1F H1FB 0.9700 . ?
C1G C1H 1.511(9) . ?
C1G H1GA 0.9700 . ?
C1G H1GB 0.9700 . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
O1 C71 1.391(7) . ?
O1 C73 1.436(8) . ?
C1 C25 1.363(6) . ?
C1 C2 1.419(5) . ?
C1 H1 0.9300 . ?
Zn2 N3 2.054(3) . ?
Zn2 N5 2.076(4) . ?
Zn2 Cl3 2.1909(12) . ?
Zn2 Cl2 2.2135(13) . ?
O2 C23 1.368(4) . ?
O2 C22 1.447(4) . ?
O2A C2A 1.397(8) . ?
O2A C2D 1.412(8) . ?
C2A C2B 1.540(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2B C2C 1.562(9) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2C C2D 1.523(9) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
O2B C2E 1.428(9) . ?
O2B C2H 1.440(9) . ?
C2E C2F 1.569(10) . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
C2F C2G 1.504(10) . ?
C2F H2F1 0.9700 . ?
C2F H2F2 0.9700 . ?
C2G C2H 1.568(10) . ?
C2G H2G1 0.9700 . ?
C2G H2G2 0.9700 . ?
C2H H2H1 0.9700 . ?
C2H H2H2 0.9700 . ?
N2 C41 1.315(5) . ?
N2 C3 1.387(5) . ?
N2 Zn3 2.072(4) . ?
C2 C24 1.405(5) . ?
C2 C35 1.408(5) . ?
Zn3 N4 2.061(3) . ?
Zn3 Cl4 2.2015(14) . ?
Zn3 Cl5 2.2048(13) . ?
O3 C76 1.393(8) . ?
O3 C8 1.412(10) . ?
O3A C3D 1.418(8) . ?
O3A C3A 1.439(9) . ?
C3A C3B 1.543(9) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3B C3C 1.491(9) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3C C3D 1.518(8) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
O3B C3H 1.437(9) . ?
O3B C3E 1.445(9) . ?
C3E C3F 1.514(9) . ?
C3E H3E1 0.9700 . ?
C3E H3E2 0.9700 . ?
C3F C3G 1.521(10) . ?
C3F H3F1 0.9700 . ?
C3F H3F2 0.9700 . ?
C3G C3H 1.549(10) . ?
C3G H3G1 0.9700 . ?
C3G H3G2 0.9700 . ?
C3H H3H1 0.9700 . ?
C3H H3H2 0.9700 . ?
N3 C36 1.312(5) . ?
N3 C4 1.360(4) . ?
C3 C38 1.334(6) . ?
C3 H3 0.9300 . ?
O4 C28 1.359(4) . ?
O4 C27 1.446(4) . ?
N4 C35 1.304(5) . ?
N4 C34 1.367(5) . ?
C4 C37 1.339(5) . ?
C4 H4 0.9300 . ?
O5 C47 1.375(5) . ?
O5 C51 1.430(5) . ?
N5 C42 1.313(5) . ?
N5 C46 1.363(5) . ?
C5 C32 1.405(5) . ?
C5 C28 1.409(5) . ?
C5 C37 1.412(5) . ?
O6 C61 1.374(5) . ?
O6 C66 1.460(5) . ?
C6 C10 1.355(6) . ?
C6 C9 1.402(6) . ?
C6 H6 0.9300 . ?
C7 C72 1.338(12) . ?
C7 C73 1.487(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C74 1.396(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C17 1.399(6) . ?
C9 C13 1.470(5) . ?
C10 C11 1.406(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.435(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(6) . ?
C14 C15 1.381(6) . ?
C14 C22 1.538(5) . ?
C15 C18 1.404(6) . ?
C15 C16 1.458(5) . ?
C16 C17 1.396(5) . ?
C16 C21 1.410(6) . ?
C17 C27 1.494(5) . ?
C18 C19 1.375(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.330(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C26 1.376(5) . ?
C23 C24 1.402(5) . ?
C24 C33 1.434(5) . ?
C25 C26 1.378(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.382(5) . ?
C29 C30 1.387(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.354(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.406(5) . ?
C31 H31 0.9300 . ?
C32 C36 1.415(5) . ?
C33 C34 1.349(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.417(6) . ?
C38 H38 0.9300 . ?
C39 C47 1.411(6) . ?
C39 C40 1.421(5) . ?
C40 C50 1.391(6) . ?
C40 C41 1.411(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.415(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.399(5) . ?
C43 C58 1.405(6) . ?
C44 C45 1.408(6) . ?
C44 C61 1.425(6) . ?
C45 C46 1.345(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.367(6) . ?
C48 C49 1.411(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.356(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.520(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.394(6) . ?
C52 C53 1.416(6) . ?
C53 C62 1.403(7) . ?
C53 C54 1.452(6) . ?
C54 C55 1.401(7) . ?
C54 C65 1.428(7) . ?
C55 C56 1.412(7) . ?
C55 C66 1.504(6) . ?
C56 C67 1.410(7) . ?
C56 C57 1.434(6) . ?
C57 C70 1.403(7) . ?
C58 C59 1.337(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.420(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.361(6) . ?
C60 H60 0.9300 . ?
C62 C63 1.349(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.412(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.341(8) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.353(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.425(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.373(7) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.426(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.451(7) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.451(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
O1A C1D 1.421(9) . ?
O1A C1A 1.435(9) . ?
C1A C1B 1.533(8) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1B C1C 1.483(9) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1C C1D 1.512(9) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?

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
C1H O1B C1E 107.5(7) . . ?
O1B C1E C1F 104.2(8) . . ?
O1B C1E H1EA 110.9 . . ?
C1F C1E H1EA 110.9 . . ?
O1B C1E H1EB 110.9 . . ?
C1F C1E H1EB 110.9 . . ?
H1EA C1E H1EB 108.9 . . ?
C1E C1F C1G 101.2(7) . . ?
C1E C1F H1FA 111.5 . . ?
C1G C1F H1FA 111.5 . . ?
C1E C1F H1FB 111.5 . . ?
C1G C1F H1FB 111.5 . . ?
H1FA C1F H1FB 109.3 . . ?
C1H C1G C1F 102.3(7) . . ?
C1H C1G H1GA 111.3 . . ?
C1F C1G H1GA 111.3 . . ?
C1H C1G H1GB 111.3 . . ?
C1F C1G H1GB 111.3 . . ?
H1GA C1G H1GB 109.2 . . ?
O1B C1H C1G 108.4(7) . . ?
O1B C1H H1HA 110.0 . . ?
C1G C1H H1HA 110.0 . . ?
O1B C1H H1HB 110.0 . . ?
C1G C1H H1HB 110.0 . . ?
H1HA C1H H1HB 108.4 . . ?
C71 O1 C73 111.2(8) . . ?
C25 C1 C2 119.3(4) . . ?
C25 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
N3 Zn2 N5 95.41(13) . . ?
N3 Zn2 Cl3 110.34(9) . . ?
N5 Zn2 Cl3 114.82(10) . . ?
N3 Zn2 Cl2 109.05(9) . . ?
N5 Zn2 Cl2 103.17(11) . . ?
Cl3 Zn2 Cl2 120.91(5) . . ?
C23 O2 C22 116.9(3) . . ?
C2A O2A C2D 112.0(6) . . ?
O2A C2A C2B 107.3(6) . . ?
O2A C2A H2AA 110.2 . . ?
C2B C2A H2AA 110.2 . . ?
O2A C2A H2AB 110.2 . . ?
C2B C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?
C2A C2B C2C 101.6(6) . . ?
C2A C2B H2BA 111.5 . . ?
C2C C2B H2BA 111.5 . . ?
C2A C2B H2BB 111.5 . . ?
C2C C2B H2BB 111.5 . . ?
H2BA C2B H2BB 109.3 . . ?
C2D C2C C2B 101.8(7) . . ?
C2D C2C H2CA 111.4 . . ?
C2B C2C H2CA 111.4 . . ?
C2D C2C H2CB 111.4 . . ?
C2B C2C H2CB 111.4 . . ?
H2CA C2C H2CB 109.3 . . ?
O2A C2D C2C 106.5(6) . . ?
O2A C2D H2DA 110.4 . . ?
C2C C2D H2DA 110.4 . . ?
O2A C2D H2DB 110.4 . . ?
C2C C2D H2DB 110.4 . . ?
H2DA C2D H2DB 108.6 . . ?
C2E O2B C2H 109.4(8) . . ?
O2B C2E C2F 104.9(8) . . ?
O2B C2E H2E1 110.8 . . ?
C2F C2E H2E1 110.8 . . ?
O2B C2E H2E2 110.8 . . ?
C2F C2E H2E2 110.8 . . ?
H2E1 C2E H2E2 108.8 . . ?
C2G C2F C2E 106.9(8) . . ?
C2G C2F H2F1 110.3 . . ?
C2E C2F H2F1 110.3 . . ?
C2G C2F H2F2 110.3 . . ?
C2E C2F H2F2 110.3 . . ?
H2F1 C2F H2F2 108.6 . . ?
C2F C2G C2H 103.4(10) . . ?
C2F C2G H2G1 111.1 . . ?
C2H C2G H2G1 111.1 . . ?
C2F C2G H2G2 111.1 . . ?
C2H C2G H2G2 111.1 . . ?
H2G1 C2G H2G2 109.1 . . ?
O2B C2H C2G 104.7(8) . . ?
O2B C2H H2H1 110.8 . . ?
C2G C2H H2H1 110.8 . . ?
O2B C2H H2H2 110.8 . . ?
C2G C2H H2H2 110.8 . . ?
H2H1 C2H H2H2 108.9 . . ?
C41 N2 C3 117.4(4) . . ?
C41 N2 Zn3 122.8(3) . . ?
C3 N2 Zn3 119.7(3) . . ?
C24 C2 C35 117.7(3) . . ?
C24 C2 C1 119.0(4) . . ?
C35 C2 C1 123.2(3) . . ?
N4 Zn3 N2 94.72(14) . . ?
N4 Zn3 Cl4 113.36(10) . . ?
N2 Zn3 Cl4 104.80(10) . . ?
N4 Zn3 Cl5 105.69(10) . . ?
N2 Zn3 Cl5 111.80(10) . . ?
Cl4 Zn3 Cl5 122.93(6) . . ?
C76 O3 C8 107.0(7) . . ?
C3D O3A C3A 109.1(6) . . ?
O3A C3A C3B 105.5(6) . . ?
O3A C3A H3AA 110.6 . . ?
C3B C3A H3AA 110.6 . . ?
O3A C3A H3AB 110.6 . . ?
C3B C3A H3AB 110.6 . . ?
H3AA C3A H3AB 108.8 . . ?
C3C C3B C3A 104.1(6) . . ?
C3C C3B H3BA 110.9 . . ?
C3A C3B H3BA 110.9 . . ?
C3C C3B H3BB 110.9 . . ?
C3A C3B H3BB 110.9 . . ?
H3BA C3B H3BB 108.9 . . ?
C3B C3C C3D 105.5(5) . . ?
C3B C3C H3CA 110.6 . . ?
C3D C3C H3CA 110.6 . . ?
C3B C3C H3CB 110.6 . . ?
C3D C3C H3CB 110.6 . . ?
H3CA C3C H3CB 108.8 . . ?
O3A C3D C3C 108.6(5) . . ?
O3A C3D H3DA 110.0 . . ?
C3C C3D H3DA 110.0 . . ?
O3A C3D H3DB 110.0 . . ?
C3C C3D H3DB 110.0 . . ?
H3DA C3D H3DB 108.4 . . ?
C3H O3B C3E 108.3(7) . . ?
O3B C3E C3F 107.9(6) . . ?
O3B C3E H3E1 110.1 . . ?
C3F C3E H3E1 110.1 . . ?
O3B C3E H3E2 110.1 . . ?
C3F C3E H3E2 110.1 . . ?
H3E1 C3E H3E2 108.4 . . ?
C3E C3F C3G 104.4(7) . . ?
C3E C3F H3F1 110.9 . . ?
C3G C3F H3F1 110.9 . . ?
C3E C3F H3F2 110.9 . . ?
C3G C3F H3F2 110.9 . . ?
H3F1 C3F H3F2 108.9 . . ?
C3F C3G C3H 101.3(8) . . ?
C3F C3G H3G1 111.5 . . ?
C3H C3G H3G1 111.5 . . ?
C3F C3G H3G2 111.5 . . ?
C3H C3G H3G2 111.5 . . ?
H3G1 C3G H3G2 109.3 . . ?
O3B C3H C3G 104.7(8) . . ?
O3B C3H H3H1 110.8 . . ?
C3G C3H H3H1 110.8 . . ?
O3B C3H H3H2 110.8 . . ?
C3G C3H H3H2 110.8 . . ?
H3H1 C3H H3H2 108.9 . . ?
C36 N3 C4 117.9(3) . . ?
C36 N3 Zn2 122.2(2) . . ?
C4 N3 Zn2 119.6(3) . . ?
C38 C3 N2 123.1(4) . . ?
C38 C3 H3 118.4 . . ?
N2 C3 H3 118.4 . . ?
C28 O4 C27 118.1(3) . . ?
C35 N4 C34 119.1(3) . . ?
C35 N4 Zn3 120.5(2) . . ?
C34 N4 Zn3 119.3(3) . . ?
C37 C4 N3 122.9(3) . . ?
C37 C4 H4 118.6 . . ?
N3 C4 H4 118.6 . . ?
C47 O5 C51 116.7(3) . . ?
C42 N5 C46 117.9(4) . . ?
C42 N5 Zn2 121.0(3) . . ?
C46 N5 Zn2 119.5(3) . . ?
C32 C5 C28 118.9(3) . . ?
C32 C5 C37 117.8(3) . . ?
C28 C5 C37 123.3(3) . . ?
C61 O6 C66 118.3(4) . . ?
C10 C6 C9 122.3(4) . . ?
C10 C6 H6 118.9 . . ?
C9 C6 H6 118.9 . . ?
C72 C7 C73 106.0(10) . . ?
C72 C7 H7A 110.5 . . ?
C73 C7 H7A 110.5 . . ?
C72 C7 H7B 110.5 . . ?
C73 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C74 C8 O3 112.1(8) . . ?
C74 C8 H8A 109.2 . . ?
O3 C8 H8A 109.2 . . ?
C74 C8 H8B 109.2 . . ?
O3 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C17 C9 C6 123.6(4) . . ?
C17 C9 C13 118.4(4) . . ?
C6 C9 C13 118.0(4) . . ?
C6 C10 C11 120.8(5) . . ?
C6 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 121.9(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 123.8(4) . . ?
C14 C13 C9 119.2(4) . . ?
C12 C13 C9 117.0(4) . . ?
C13 C14 C15 122.9(4) . . ?
C13 C14 C22 119.5(4) . . ?
C15 C14 C22 117.6(4) . . ?
C14 C15 C18 124.0(4) . . ?
C14 C15 C16 118.6(4) . . ?
C18 C15 C16 117.4(4) . . ?
C17 C16 C21 123.2(4) . . ?
C17 C16 C15 119.4(4) . . ?
C21 C16 C15 117.3(4) . . ?
C16 C17 C9 121.4(3) . . ?
C16 C17 C27 118.1(4) . . ?
C9 C17 C27 120.5(4) . . ?
C19 C18 C15 122.3(4) . . ?
C19 C18 H18 118.9 . . ?
C15 C18 H18 118.9 . . ?
C18 C19 C20 118.9(5) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 121.7(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C16 122.3(4) . . ?
C20 C21 H21 118.8 . . ?
C16 C21 H21 118.8 . . ?
O2 C22 C14 107.2(3) . . ?
O2 C22 H22A 110.3 . . ?
C14 C22 H22A 110.3 . . ?
O2 C22 H22B 110.3 . . ?
C14 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
O2 C23 C26 125.8(3) . . ?
O2 C23 C24 114.4(3) . . ?
C26 C23 C24 119.7(3) . . ?
C23 C24 C2 119.8(4) . . ?
C23 C24 C33 122.6(3) . . ?
C2 C24 C33 117.6(3) . . ?
C1 C25 C26 121.6(4) . . ?
C1 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C23 C26 C25 120.4(4) . . ?
C23 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O4 C27 C17 107.7(3) . . ?
O4 C27 H27A 110.2 . . ?
C17 C27 H27A 110.2 . . ?
O4 C27 H27B 110.2 . . ?
C17 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O4 C28 C29 125.5(3) . . ?
O4 C28 C5 114.0(3) . . ?
C29 C28 C5 120.4(3) . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 122.2(4) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C5 C32 C31 119.7(4) . . ?
C5 C32 C36 116.8(3) . . ?
C31 C32 C36 123.5(3) . . ?
C34 C33 C24 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C24 C33 H33 120.2 . . ?
C33 C34 N4 122.4(4) . . ?
C33 C34 H34 118.8 . . ?
N4 C34 H34 118.8 . . ?
N4 C35 C2 123.8(3) . . ?
N4 C35 H35 118.1 . . ?
C2 C35 H35 118.1 . . ?
N3 C36 C32 124.3(3) . . ?
N3 C36 H36 117.9 . . ?
C32 C36 H36 117.9 . . ?
C4 C37 C5 120.4(3) . . ?
C4 C37 H37 119.8 . . ?
C5 C37 H37 119.8 . . ?
C3 C38 C39 120.6(4) . . ?
C3 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C47 C39 C38 123.5(4) . . ?
C47 C39 C40 119.4(4) . . ?
C38 C39 C40 117.0(4) . . ?
C50 C40 C41 122.5(4) . . ?
C50 C40 C39 119.8(4) . . ?
C41 C40 C39 117.7(4) . . ?
N2 C41 C40 124.1(4) . . ?
N2 C41 H41 117.9 . . ?
C40 C41 H41 117.9 . . ?
N5 C42 C43 124.1(4) . . ?
N5 C42 H42 118.0 . . ?
C43 C42 H42 118.0 . . ?
C44 C43 C58 121.1(4) . . ?
C44 C43 C42 116.5(4) . . ?
C58 C43 C42 122.4(4) . . ?
C43 C44 C45 119.2(4) . . ?
C43 C44 C61 118.6(4) . . ?
C45 C44 C61 122.2(4) . . ?
C46 C45 C44 119.0(4) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 N5 123.3(4) . . ?
C45 C46 H46 118.3 . . ?
N5 C46 H46 118.3 . . ?
C48 C47 O5 125.1(4) . . ?
C48 C47 C39 119.4(4) . . ?
O5 C47 C39 115.4(3) . . ?
C47 C48 C49 120.4(4) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 121.2(4) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C40 119.9(4) . . ?
C49 C50 H50 120.1 . . ?
C40 C50 H50 120.1 . . ?
O5 C51 C52 108.1(3) . . ?
O5 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
O5 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C57 C52 C53 121.7(4) . . ?
C57 C52 C51 118.0(4) . . ?
C53 C52 C51 120.3(4) . . ?
C62 C53 C52 123.7(4) . . ?
C62 C53 C54 117.9(5) . . ?
C52 C53 C54 118.4(4) . . ?
C55 C54 C65 123.5(4) . . ?
C55 C54 C53 119.6(5) . . ?
C65 C54 C53 116.9(5) . . ?
C54 C55 C56 121.0(4) . . ?
C54 C55 C66 120.9(5) . . ?
C56 C55 C66 118.1(5) . . ?
C67 C56 C55 122.6(5) . . ?
C67 C56 C57 118.0(5) . . ?
C55 C56 C57 119.4(4) . . ?
C52 C57 C70 122.4(4) . . ?
C52 C57 C56 119.6(5) . . ?
C70 C57 C56 117.9(4) . . ?
C59 C58 C43 119.2(4) . . ?
C59 C58 H58 120.4 . . ?
C43 C58 H58 120.4 . . ?
C58 C59 C60 121.3(5) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 120.5(5) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 O6 126.8(4) . . ?
C60 C61 C44 119.3(4) . . ?
O6 C61 C44 113.9(4) . . ?
C63 C62 C53 122.0(5) . . ?
C63 C62 H62 119.0 . . ?
C53 C62 H62 119.0 . . ?
C62 C63 C64 121.3(6) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C65 C64 C63 118.5(6) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C54 123.3(5) . . ?
C64 C65 H65 118.3 . . ?
C54 C65 H65 118.3 . . ?
O6 C66 C55 107.7(4) . . ?
O6 C66 H66A 110.2 . . ?
C55 C66 H66A 110.2 . . ?
O6 C66 H66B 110.2 . . ?
C55 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
C68 C67 C56 122.7(6) . . ?
C68 C67 H67 118.7 . . ?
C56 C67 H67 118.7 . . ?
C67 C68 C69 120.0(6) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 118.3(6) . . ?
C70 C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C69 C70 C57 123.1(5) . . ?
C69 C70 H70 118.4 . . ?
C57 C70 H70 118.4 . . ?
O1 C71 C72 103.7(8) . . ?
O1 C71 H71A 111.0 . . ?
C72 C71 H71A 111.0 . . ?
O1 C71 H71B 111.0 . . ?
C72 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
C7 C72 C71 113.1(11) . . ?
C7 C72 H72A 109.0 . . ?
C71 C72 H72A 109.0 . . ?
C7 C72 H72B 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
O1 C73 C7 104.2(8) . . ?
O1 C73 H73A 110.9 . . ?
C7 C73 H73A 110.9 . . ?
O1 C73 H73B 110.9 . . ?
C7 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C8 C74 C75 102.0(8) . . ?
C8 C74 H74A 111.4 . . ?
C75 C74 H74A 111.4 . . ?
C8 C74 H74B 111.4 . . ?
C75 C74 H74B 111.4 . . ?
H74A C74 H74B 109.2 . . ?
C76 C75 C74 110.8(7) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
O3 C76 C75 104.5(7) . . ?
O3 C76 H76A 110.8 . . ?
C75 C76 H76A 110.8 . . ?
O3 C76 H76B 110.8 . . ?
C75 C76 H76B 110.8 . . ?
H76A C76 H76B 108.9 . . ?
C1D O1A C1A 109.0(6) . . ?
O1A C1A C1B 107.8(7) . . ?
O1A C1A H1AA 110.1 . . ?
C1B C1A H1AA 110.1 . . ?
O1A C1A H1AB 110.1 . . ?
C1B C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.5 . . ?
C1C C1B C1A 103.6(6) . . ?
C1C C1B H1BA 111.0 . . ?
C1A C1B H1BA 111.0 . . ?
C1C C1B H1BB 111.0 . . ?
C1A C1B H1BB 111.0 . . ?
H1BA C1B H1BB 109.0 . . ?
C1B C1C C1D 104.6(6) . . ?
C1B C1C H1CA 110.8 . . ?
C1D C1C H1CA 110.8 . . ?
C1B C1C H1CB 110.8 . . ?
C1D C1C H1CB 110.8 . . ?
H1CA C1C H1CB 108.9 . . ?
O1A C1D C1C 107.6(7) . . ?
O1A C1D H1DA 110.2 . . ?
C1C C1D H1DA 110.2 . . ?
O1A C1D H1DB 110.2 . . ?
C1C C1D H1DB 110.2 . . ?
H1DA C1D H1DB 108.5 . . ?

_refine_diff_density_max         0.791
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnCl_Aniline_Ex
_database_code_depnum_ccdc_archive 'CCDC 2279106'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 Cl4 N4 O2 Zn2, 2(C6 H7 N)'
_chemical_formula_sum            'C58 H52 Cl4 N6 O2 Zn2'
_chemical_formula_weight         1137.59

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.0205(10)
_cell_length_b                   18.300(3)
_cell_length_c                   23.836(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.674(5)
_cell_angle_gamma                90
_cell_volume                     2625.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.167
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius Microfocus'
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            153310
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5383
_reflns_number_gt                4097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+3.9546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5383
_refine_ls_number_parameters     371
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.79535(16) 0.36810(5) 0.96619(4) 0.0482(2) Uani 1 1 d . . . . .
Zn1 Zn 0.67707(6) 0.46759(2) 0.92094(2) 0.03808(13) Uani 1 1 d . . . . .
Cl2 Cl 0.30854(14) 0.48306(5) 0.92195(4) 0.0491(2) Uani 1 1 d . . . . .
N2 N 0.8120(6) 0.56486(18) 0.94724(13) 0.0456(7) Uani 1 1 d . . . . .
H1 H 0.952(8) 0.559(2) 0.9562(19) 0.068 Uiso 1 1 d . U . . .
H6 H 0.742(8) 0.575(3) 0.9735(19) 0.068 Uiso 1 1 d . U . . .
N1 N 0.7598(5) 0.45636(15) 0.83897(11) 0.0384(6) Uani 1 1 d . . . . .
O1 O 0.8122(4) 0.47015(13) 0.63206(9) 0.0423(6) Uani 1 1 d . . . . .
C1 C 0.6597(6) 0.55519(19) 0.51361(12) 0.0394(7) Uani 1 1 d . . . . .
C2 C 0.8136(7) 0.6130(2) 0.52618(14) 0.0475(9) Uani 1 1 d . . . . .
H2 H 0.933954 0.604132 0.551949 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7922(7) 0.6797(2) 0.50239(15) 0.0518(9) Uani 1 1 d . . . . .
H3 H 0.897957 0.716858 0.511073 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6121(8) 0.6943(2) 0.46452(15) 0.0547(10) Uani 1 1 d . . . . .
H4 H 0.597251 0.741335 0.447970 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4619(7) 0.6419(2) 0.45182(14) 0.0479(9) Uani 1 1 d . . . . .
H5 H 0.342994 0.652954 0.426135 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4752(6) 0.57010(19) 0.47575(12) 0.0404(8) Uani 1 1 d . . . . .
C7 C 0.6824(6) 0.48458(19) 0.53696(13) 0.0406(8) Uani 1 1 d . . . . .
C8 C 0.8798(6) 0.4657(2) 0.57453(13) 0.0457(8) Uani 1 1 d . . . . .
H8A H 0.932339 0.415741 0.566180 0.055 Uiso 1 1 calc R U . . .
H8B H 1.002897 0.500355 0.568147 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9504(5) 0.43812(18) 0.67139(13) 0.0375(7) Uani 1 1 d . . . . .
C10 C 0.8799(5) 0.44484(17) 0.72742(13) 0.0342(7) Uani 1 1 d . . . . .
C11 C 1.0062(5) 0.40941(17) 0.77038(13) 0.0358(7) Uani 1 1 d . . . . .
C12 C 1.1995(6) 0.3699(2) 0.75768(15) 0.0470(9) Uani 1 1 d . . . . .
H12 H 1.281294 0.345122 0.786544 0.056 Uiso 1 1 calc R U . . .
C13 C 1.2678(6) 0.3676(2) 0.70400(16) 0.0482(9) Uani 1 1 d . . . . .
H13 H 1.400542 0.342323 0.695621 0.058 Uiso 1 1 calc R U . . .
C14 C 1.1445(6) 0.40224(19) 0.66056(14) 0.0427(8) Uani 1 1 d . . . . .
H14 H 1.196300 0.400742 0.623309 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6943(5) 0.48626(19) 0.74264(13) 0.0400(8) Uani 1 1 d . . . . .
H15 H 0.606183 0.510368 0.714595 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6415(6) 0.4918(2) 0.79728(13) 0.0415(8) Uani 1 1 d . . . . .
H16 H 0.518291 0.521114 0.807003 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9330(6) 0.41717(18) 0.82556(13) 0.0395(7) Uani 1 1 d . . . . .
H17 H 1.013580 0.392657 0.854809 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7805(6) 0.62353(18) 0.90719(13) 0.0373(7) Uani 1 1 d . . . . .
C19 C 0.5875(6) 0.6634(2) 0.90652(17) 0.0500(9) Uani 1 1 d . . . . .
H19 H 0.478127 0.654483 0.933649 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5538(7) 0.7162(2) 0.8662(2) 0.0628(11) Uani 1 1 d . . . . .
H20 H 0.420461 0.744015 0.865759 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7098(7) 0.7295(2) 0.82663(17) 0.0579(10) Uani 1 1 d . . . . .
H21 H 0.684549 0.765886 0.798767 0.070 Uiso 1 1 calc R U . . .
C22 C 0.9046(7) 0.6890(2) 0.82781(16) 0.0517(9) Uani 1 1 d . . . . .
H22 H 1.014104 0.698036 0.800754 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9402(6) 0.6358(2) 0.86811(15) 0.0438(8) Uani 1 1 d . . . . .
H23 H 1.073428 0.607937 0.868860 0.053 Uiso 1 1 calc R U . . .
C24A C 0.3246(15) 0.2417(3) 0.8820(4) 0.045(2) Uani 0.575(7) 1 d G U P A 1
C25A C 0.4916(11) 0.2175(3) 0.8475(3) 0.0445(18) Uani 0.575(7) 1 d G U P A 1
H25A H 0.619585 0.246872 0.842387 0.053 Uiso 0.575(7) 1 calc R U P A 1
C26A C 0.4713(9) 0.1505(3) 0.8205(2) 0.0410(16) Uani 0.575(7) 1 d G U P A 1
H26A H 0.585380 0.133965 0.796871 0.049 Uiso 0.575(7) 1 calc R U P A 1
C27A C 0.2840(10) 0.1076(2) 0.8280(3) 0.0484(18) Uani 0.575(7) 1 d G U P A 1
H27A H 0.270067 0.061719 0.809496 0.058 Uiso 0.575(7) 1 calc R U P A 1
C28A C 0.1170(9) 0.1317(4) 0.8625(3) 0.060(2) Uani 0.575(7) 1 d G U P A 1
H28A H -0.011046 0.102380 0.867635 0.072 Uiso 0.575(7) 1 calc R U P A 1
C29A C 0.1373(13) 0.1988(4) 0.8895(4) 0.061(2) Uani 0.575(7) 1 d G U P A 1
H29A H 0.023154 0.215288 0.913152 0.073 Uiso 0.575(7) 1 calc R U P A 1
N30A N 0.2805(15) 0.2959(4) 0.9197(4) 0.113(3) Uani 0.575(7) 1 d . U P A 1
H30A H 0.381303 0.329501 0.927568 0.136 Uiso 0.575(7) 1 calc R U P A 1
H30B H 0.151340 0.297203 0.936035 0.136 Uiso 0.575(7) 1 calc R U P A 1
C24B C 0.300(2) 0.2339(5) 0.8922(5) 0.046(3) Uani 0.425(7) 1 d G U P A 2
H24B H 0.270954 0.273116 0.917049 0.055 Uiso 0.425(7) 1 calc R U P A 2
C25B C 0.4881(18) 0.2351(5) 0.8599(5) 0.052(2) Uani 0.425(7) 1 d G U P A 2
C26B C 0.5301(15) 0.1777(7) 0.8235(4) 0.061(3) Uani 0.425(7) 1 d G U P A 2
H26B H 0.658883 0.178583 0.801368 0.073 Uiso 0.425(7) 1 calc R U P A 2
C27B C 0.384(2) 0.1192(5) 0.8194(4) 0.065(3) Uani 0.425(7) 1 d G U P A 2
H27B H 0.412287 0.079938 0.794477 0.078 Uiso 0.425(7) 1 calc R U P A 2
C28B C 0.1951(19) 0.1179(4) 0.8517(5) 0.066(3) Uani 0.425(7) 1 d G U P A 2
H28B H 0.095024 0.077881 0.848871 0.079 Uiso 0.425(7) 1 calc R U P A 2
C29B C 0.1532(17) 0.1753(6) 0.8881(5) 0.052(3) Uani 0.425(7) 1 d G U P A 2
H29B H 0.024354 0.174469 0.910157 0.063 Uiso 0.425(7) 1 calc R U P A 2
N30B N 0.6703(14) 0.2660(5) 0.8399(4) 0.063(2) Uani 0.425(7) 1 d . U P A 2
H30C H 0.746164 0.243368 0.814054 0.076 Uiso 0.425(7) 1 calc R U P A 2
H30D H 0.714604 0.308906 0.852471 0.076 Uiso 0.425(7) 1 calc R U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Cl1 Zn1 2.2228(10) . ?
Zn1 N1 2.041(3) . ?
Zn1 N2 2.047(3) . ?
Zn1 Cl2 2.2376(10) . ?
N2 C18 1.446(4) . ?
N2 H1 0.87(5) . ?
N2 H6 0.78(5) . ?
N1 C17 1.313(4) . ?
N1 C16 1.369(4) . ?
O1 C9 1.367(4) . ?
O1 C8 1.444(4) . ?
C1 C7 1.412(5) . ?
C1 C2 1.432(5) . ?
C1 C6 1.437(5) . ?
C2 C3 1.352(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.346(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.435(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(5) 3_666 ?
C7 C8 1.507(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.371(5) . ?
C9 C10 1.418(4) . ?
C10 C15 1.406(5) . ?
C10 C11 1.415(4) . ?
C11 C17 1.406(5) . ?
C11 C12 1.410(5) . ?
C12 C13 1.356(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.353(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.371(5) . ?
C18 C23 1.377(5) . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24A N30A 1.369(9) . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
N30A H30A 0.8800 . ?
N30A H30B 0.8800 . ?
C24B C25B 1.3900 . ?
C24B C29B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B N30B 1.334(11) . ?
C25B C26B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B N30B 1.858(15) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
N30B H30C 0.8800 . ?
N30B H30D 0.8800 . ?

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
N1 Zn1 N2 105.96(12) . . ?
N1 Zn1 Cl1 107.37(8) . . ?
N2 Zn1 Cl1 116.41(9) . . ?
N1 Zn1 Cl2 107.03(8) . . ?
N2 Zn1 Cl2 105.75(11) . . ?
Cl1 Zn1 Cl2 113.71(4) . . ?
C18 N2 Zn1 113.6(2) . . ?
C18 N2 H1 111(3) . . ?
Zn1 N2 H1 110(3) . . ?
C18 N2 H6 107(3) . . ?
Zn1 N2 H6 103(4) . . ?
H1 N2 H6 112(4) . . ?
C17 N1 C16 118.8(3) . . ?
C17 N1 Zn1 120.4(2) . . ?
C16 N1 Zn1 120.7(2) . . ?
C9 O1 C8 116.4(3) . . ?
C7 C1 C2 122.6(3) . . ?
C7 C1 C6 119.1(3) . . ?
C2 C1 C6 118.4(3) . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 122.5(3) 3_666 . ?
C7 C6 C1 120.3(3) 3_666 . ?
C5 C6 C1 117.2(3) . . ?
C6 C7 C1 120.6(3) 3_666 . ?
C6 C7 C8 118.7(3) 3_666 . ?
C1 C7 C8 120.6(3) . . ?
O1 C8 C7 108.2(3) . . ?
O1 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
O1 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O1 C9 C14 125.5(3) . . ?
O1 C9 C10 114.5(3) . . ?
C14 C9 C10 119.9(3) . . ?
C15 C10 C11 118.3(3) . . ?
C15 C10 C9 123.5(3) . . ?
C11 C10 C9 118.2(3) . . ?
C17 C11 C12 122.4(3) . . ?
C17 C11 C10 117.0(3) . . ?
C12 C11 C10 120.6(3) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.7(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C10 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C15 C16 N1 122.1(3) . . ?
C15 C16 H16 118.9 . . ?
N1 C16 H16 118.9 . . ?
N1 C17 C11 123.7(3) . . ?
N1 C17 H17 118.1 . . ?
C11 C17 H17 118.1 . . ?
C19 C18 C23 120.9(3) . . ?
C19 C18 N2 119.8(3) . . ?
C23 C18 N2 119.1(3) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C18 C23 C22 119.2(3) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N30A C24A C25A 140.9(7) . . ?
N30A C24A C29A 98.7(7) . . ?
C25A C24A C29A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C24A C29A H29A 120.0 . . ?
C24A N30A H30A 120.0 . . ?
C24A N30A H30B 120.0 . . ?
H30A N30A H30B 120.0 . . ?
C25B C24B C29B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C29B C24B H24B 120.0 . . ?
N30B C25B C26B 86.0(9) . . ?
N30B C25B C24B 153.9(9) . . ?
C26B C25B C24B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B N30B 45.7(6) . . ?
C27B C26B N30B 165.6(6) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
N30B C26B H26B 74.3 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B C24B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C24B C29B H29B 120.0 . . ?
C25B N30B C26B 48.3(5) . . ?
C25B N30B H30C 120.0 . . ?
C26B N30B H30C 71.7 . . ?
C25B N30B H30D 120.0 . . ?
C26B N30B H30D 168.3 . . ?
H30C N30B H30D 120.0 . . ?

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
C7 C1 C2 C3 178.4(3) . . . . ?
C6 C1 C2 C3 -1.7(5) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C7 179.4(3) . . . 3_666 ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C7 C1 C6 C7 1.2(5) . . . 3_666 ?
C2 C1 C6 C7 -178.8(3) . . . 3_666 ?
C7 C1 C6 C5 -178.3(3) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C2 C1 C7 C6 178.8(3) . . . 3_666 ?
C6 C1 C7 C6 -1.2(5) . . . 3_666 ?
C2 C1 C7 C8 -3.2(5) . . . . ?
C6 C1 C7 C8 176.9(3) . . . . ?
C9 O1 C8 C7 164.6(3) . . . . ?
C6 C7 C8 O1 -82.2(4) 3_666 . . . ?
C1 C7 C8 O1 99.7(4) . . . . ?
C8 O1 C9 C14 -0.5(5) . . . . ?
C8 O1 C9 C10 178.9(3) . . . . ?
O1 C9 C10 C15 -5.4(5) . . . . ?
C14 C9 C10 C15 174.1(3) . . . . ?
O1 C9 C10 C11 176.2(3) . . . . ?
C14 C9 C10 C11 -4.3(5) . . . . ?
C15 C10 C11 C17 1.3(5) . . . . ?
C9 C10 C11 C17 179.8(3) . . . . ?
C15 C10 C11 C12 -177.1(3) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C17 C11 C12 C13 -176.6(3) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C11 C12 C13 C14 -2.0(6) . . . . ?
O1 C9 C14 C13 -176.3(3) . . . . ?
C10 C9 C14 C13 4.3(5) . . . . ?
C12 C13 C14 C9 -1.1(6) . . . . ?
C11 C10 C15 C16 0.4(5) . . . . ?
C9 C10 C15 C16 -178.0(3) . . . . ?
C10 C15 C16 N1 -1.9(5) . . . . ?
C17 N1 C16 C15 1.5(5) . . . . ?
Zn1 N1 C16 C15 179.0(3) . . . . ?
C16 N1 C17 C11 0.3(5) . . . . ?
Zn1 N1 C17 C11 -177.2(3) . . . . ?
C12 C11 C17 N1 176.7(3) . . . . ?
C10 C11 C17 N1 -1.7(5) . . . . ?
Zn1 N2 C18 C19 85.0(4) . . . . ?
Zn1 N2 C18 C23 -91.3(3) . . . . ?
C23 C18 C19 C20 0.0(6) . . . . ?
N2 C18 C19 C20 -176.3(4) . . . . ?
C18 C19 C20 C21 0.3(7) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C19 C18 C23 C22 0.0(5) . . . . ?
N2 C18 C23 C22 176.3(3) . . . . ?
C21 C22 C23 C18 -0.2(6) . . . . ?
N30A C24A C25A C26A 171.2(13) . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
N30A C24A C29A C28A -174.4(8) . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
C29B C24B C25B N30B 174(2) . . . . ?
C29B C24B C25B C26B 0.0 . . . . ?
N30B C25B C26B C27B -177.2(9) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C24B C25B C26B N30B 177.2(9) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
N30B C26B C27B C28B -8(3) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C24B 0.0 . . . . ?
C25B C24B C29B C28B 0.0 . . . . ?
C24B C25B N30B C26B -174.5(17) . . . . ?
C27B C26B N30B C25B 10(3) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.069

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnCl2_oX
_database_code_depnum_ccdc_archive 'CCDC 2279104'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C217 H210 Cl10 N8 O12 Zn4'
_chemical_formula_weight         3737.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0026 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0085 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1242 0.1265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3273 1.1646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.164(3)
_cell_length_b                   17.894(4)
_cell_length_c                   21.651(4)
_cell_angle_alpha                76.66(3)
_cell_angle_beta                 72.73(3)
_cell_angle_gamma                85.85(3)
_cell_volume                     4738.8(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    150855
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.507
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47887
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23947
_reflns_number_gt                19006
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1376P)²+3.1169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23947
_refine_ls_number_parameters     1240
_refine_ls_number_restraints     2204
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2431
_refine_ls_wR_factor_gt          0.2352
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.07934(3) 0.16752(2) 0.62944(2) 0.04156(11) Uani 1 1 d . . . . .
N2 N 0.1497(2) 0.10531(16) 0.69838(14) 0.0440(6) Uani 1 1 d . U . . .
O2 O 0.4116(2) 0.03108(14) 0.82658(13) 0.0508(5) Uani 1 1 d . U . . .
C2 C 0.4732(3) 0.4902(2) 0.8772(2) 0.0573(9) Uani 1 1 d . U . . .
H2 H 0.420509 0.491607 0.854927 0.069 Uiso 1 1 calc R U . . .
Cl2 Cl 0.02109(6) 0.27494(5) 0.66375(4) 0.04788(18) Uani 1 1 d . . . . .
Cl1 Cl -0.01694(7) 0.08962(5) 0.60434(5) 0.0528(2) Uani 1 1 d . . . . .
N1 N 0.5148(2) 0.55794(17) 0.87723(15) 0.0484(6) Uani 1 1 d . U . . .
C1 C 0.5873(3) 0.5563(2) 0.90923(17) 0.0480(7) Uani 1 1 d . U . . .
H1 H 0.615435 0.603578 0.909619 0.058 Uiso 1 1 calc R U . . .
O3 O 0.77858(19) 0.55878(14) 0.51977(12) 0.0469(5) Uani 1 1 d . U . . .
N3 N 0.5883(2) 0.64186(17) 0.72932(16) 0.0479(6) Uani 1 1 d . U . . .
C3 C 0.5039(3) 0.4209(2) 0.9075(2) 0.0540(8) Uani 1 1 d . U . . .
H3 H 0.473287 0.374976 0.906357 0.065 Uiso 1 1 calc R U . . .
O4 O 0.57250(17) 0.29725(13) 0.41608(12) 0.0439(5) Uani 1 1 d . U . . .
Cl5 Cl 0.5066(3) 0.4326(3) 0.5579(4) 0.292(4) Uani 1 1 d D U . . .
N4 N 0.2165(2) 0.19547(16) 0.55330(14) 0.0427(6) Uani 1 1 d . U . . .
C4 C 0.5818(3) 0.4181(2) 0.94056(17) 0.0451(7) Uani 1 1 d . U . . .
C32 C 0.2676(3) 0.1076(2) 0.76361(18) 0.0482(7) Uani 1 1 d . U . . .
H32 H 0.302139 0.135989 0.783528 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6804(3) 0.67765(19) 0.70468(18) 0.0467(7) Uani 1 1 d . U . . .
H35 H 0.695775 0.712329 0.727956 0.056 Uiso 1 1 calc R U . . .
C36 C 0.5664(3) 0.5920(2) 0.69479(19) 0.0486(7) Uani 1 1 d . U . . .
H36 H 0.500358 0.565690 0.711894 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7334(3) 0.61731(18) 0.61089(17) 0.0431(6) Uani 1 1 d . U . . .
C39 C 0.7572(3) 0.66791(19) 0.64654(17) 0.0442(7) Uani 1 1 d . U . . .
C3A C 1.0239(4) 0.8079(3) 0.6893(2) 0.0703(11) Uani 1 1 d . U . . .
H3A H 1.094518 0.805502 0.661502 0.084 Uiso 1 1 calc R U . . .
C3B C -0.0148(3) -0.1036(3) 0.8521(2) 0.0689(11) Uani 1 1 d . U . . .
H3B H -0.038680 -0.136853 0.830884 0.083 Uiso 1 1 calc R U . . .
O1 O 0.5749(2) 0.28494(14) 0.96548(14) 0.0531(6) Uani 1 1 d . U . . .
Zn2 Zn 0.48284(3) 0.65667(2) 0.81679(2) 0.04557(12) Uani 1 1 d . . . . .
Cl3 Cl 0.31696(7) 0.65179(5) 0.81326(4) 0.04771(18) Uani 1 1 d . . . . .
Cl4 Cl 0.53971(7) 0.75429(5) 0.84485(5) 0.05004(19) Uani 1 1 d . . . . .
C5 C 0.6241(3) 0.4876(2) 0.94249(17) 0.0462(7) Uani 1 1 d . U . . .
C6 C 0.7031(3) 0.4861(2) 0.9756(2) 0.0561(8) Uani 1 1 d . U . . .
H6 H 0.733302 0.532542 0.975959 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7350(3) 0.4173(2) 1.0067(2) 0.0590(9) Uani 1 1 d . U . . .
H7 H 0.786595 0.416470 1.029675 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6932(3) 0.3470(2) 1.00578(19) 0.0534(8) Uani 1 1 d . U . . .
H8 H 0.716290 0.299749 1.028081 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6193(3) 0.3476(2) 0.97248(18) 0.0473(7) Uani 1 1 d . U . . .
C10 C 0.6162(3) 0.2102(2) 0.98849(19) 0.0487(7) Uani 1 1 d . U . . .
H10A H 0.587830 0.193593 1.037261 0.058 Uiso 1 1 calc R U . . .
H10B H 0.694817 0.211336 0.976487 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5806(3) 0.15638(19) 0.95490(17) 0.0453(7) Uani 1 1 d . U . . .
C12 C 0.6481(3) 0.1408(2) 0.89548(18) 0.0503(7) Uani 1 1 d . U . . .
C13 C 0.7476(3) 0.1797(3) 0.8619(2) 0.0624(10) Uani 1 1 d . U . . .
H13 H 0.770348 0.215791 0.881050 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8096(4) 0.1658(3) 0.8032(2) 0.0736(12) Uani 1 1 d . U . . .
H14 H 0.874832 0.192529 0.781727 0.088 Uiso 1 1 calc R U . . .
C15 C 0.7789(4) 0.1126(3) 0.7740(2) 0.0762(13) Uani 1 1 d . U . . .
H15 H 0.823611 0.103648 0.732950 0.091 Uiso 1 1 calc R U . . .
C16 C 0.6864(4) 0.0737(3) 0.8034(2) 0.0647(10) Uani 1 1 d . U . . .
H16 H 0.667836 0.036980 0.783171 0.078 Uiso 1 1 calc R U . . .
C17 C 0.6155(3) 0.0872(2) 0.86483(18) 0.0515(8) Uani 1 1 d . U . . .
C18 C 0.5164(3) 0.0513(2) 0.89394(17) 0.0471(7) Uani 1 1 d . U . . .
C19 C 0.4459(3) 0.0720(2) 0.94979(17) 0.0468(7) Uani 1 1 d . U . . .
C20 C 0.3397(3) 0.0426(2) 0.97731(19) 0.0568(9) Uani 1 1 d . U . . .
H20 H 0.316577 0.007498 0.957457 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2718(4) 0.0637(3) 1.0306(2) 0.0680(11) Uani 1 1 d . U . . .
H21 H 0.201844 0.043353 1.047630 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3035(3) 0.1157(3) 1.0615(2) 0.0640(10) Uani 1 1 d . U . . .
H22 H 0.254808 0.129937 1.099186 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4027(3) 0.1451(2) 1.03772(18) 0.0519(8) Uani 1 1 d . U . . .
H23 H 0.422792 0.179997 1.059074 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4785(3) 0.12506(19) 0.98107(17) 0.0454(7) Uani 1 1 d . U . . .
C25 C 0.4799(3) -0.0080(2) 0.86555(19) 0.0513(8) Uani 1 1 d . U . . .
H25A H 0.541874 -0.031027 0.837311 0.062 Uiso 1 1 calc R U . . .
H25B H 0.440372 -0.049487 0.901700 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3575(3) -0.0137(2) 0.80387(16) 0.0451(7) Uani 1 1 d . U . . .
C27 C 0.3677(3) -0.0913(2) 0.81088(17) 0.0497(7) Uani 1 1 d . U . . .
H27 H 0.415774 -0.118638 0.833214 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3067(3) -0.1314(2) 0.78496(17) 0.0482(7) Uani 1 1 d . U . . .
H28 H 0.312881 -0.185660 0.791576 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2396(3) -0.09402(19) 0.75094(17) 0.0453(7) Uani 1 1 d . U . . .
H29 H 0.200853 -0.121709 0.732883 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2280(2) -0.01297(18) 0.74262(15) 0.0410(6) Uani 1 1 d . U . . .
C31 C 0.2850(3) 0.02766(19) 0.77027(16) 0.0432(6) Uani 1 1 d . U . . .
C33 C 0.2010(3) 0.1435(2) 0.72845(18) 0.0480(7) Uani 1 1 d . U . . .
H33 H 0.189533 0.197218 0.724580 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1623(3) 0.02972(19) 0.70629(16) 0.0431(6) Uani 1 1 d . U . . .
H34 H 0.125120 0.003162 0.686452 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6345(3) 0.57891(19) 0.63788(18) 0.0457(7) Uani 1 1 d . U . . .
H37 H 0.616076 0.543925 0.616004 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8560(3) 0.7074(2) 0.62232(18) 0.0486(7) Uani 1 1 d . U . . .
H40 H 0.872409 0.741134 0.646062 0.058 Uiso 1 1 calc R U . . .
C41 C 0.9270(3) 0.6965(2) 0.56476(18) 0.0493(7) Uani 1 1 d . U . . .
H41 H 0.993087 0.722674 0.548767 0.059 Uiso 1 1 calc R U . . .
C42 C 0.9039(3) 0.6466(2) 0.52818(18) 0.0468(7) Uani 1 1 d . U . . .
H42 H 0.954226 0.640065 0.488009 0.056 Uiso 1 1 calc R U . . .
C43 C 0.8090(3) 0.60796(18) 0.55088(17) 0.0435(6) Uani 1 1 d . U . . .
C44 C 0.8586(3) 0.5387(2) 0.46383(18) 0.0474(7) Uani 1 1 d . U . . .
H44A H 0.921936 0.516677 0.477360 0.057 Uiso 1 1 calc R U . . .
H44B H 0.880838 0.585093 0.427962 0.057 Uiso 1 1 calc R U . . .
C45 C 0.8114(2) 0.48049(19) 0.43951(17) 0.0445(7) Uani 1 1 d . U . . .
C46 C 0.7839(2) 0.50184(19) 0.37947(17) 0.0449(7) Uani 1 1 d . U . . .
C47 C 0.7951(3) 0.5785(2) 0.34002(19) 0.0510(8) Uani 1 1 d . U . . .
H47 H 0.822289 0.616955 0.354524 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7678(3) 0.5982(2) 0.2820(2) 0.0582(9) Uani 1 1 d . U . . .
H48 H 0.774338 0.649846 0.257444 0.070 Uiso 1 1 calc R U . . .
C49 C 0.7300(4) 0.5412(2) 0.2590(2) 0.0596(9) Uani 1 1 d . U . . .
H49 H 0.713179 0.554486 0.218091 0.072 Uiso 1 1 calc R U . . .
C50 C 0.7173(3) 0.4674(2) 0.29473(19) 0.0512(8) Uani 1 1 d . U . . .
H50 H 0.691059 0.430240 0.278305 0.061 Uiso 1 1 calc R U . . .
C51 C 0.7426(2) 0.44413(19) 0.35644(17) 0.0434(6) Uani 1 1 d . U . . .
C52 C 0.7291(2) 0.36816(19) 0.39448(17) 0.0434(6) Uani 1 1 d . U . . .
C53 C 0.7564(2) 0.34708(19) 0.45424(17) 0.0440(6) Uani 1 1 d . U . . .
C54 C 0.7454(3) 0.2708(2) 0.49360(19) 0.0509(7) Uani 1 1 d . U . . .
H54 H 0.717809 0.232193 0.479447 0.061 Uiso 1 1 calc R U . . .
C55 C 0.7734(3) 0.2518(2) 0.5509(2) 0.0564(8) Uani 1 1 d . U . . .
H55 H 0.766554 0.200199 0.575643 0.068 Uiso 1 1 calc R U . . .
C56 C 0.8126(3) 0.3084(2) 0.5737(2) 0.0561(8) Uani 1 1 d . U . . .
H56 H 0.831586 0.294831 0.613917 0.067 Uiso 1 1 calc R U . . .
C57 C 0.8232(3) 0.3819(2) 0.53835(19) 0.0521(8) Uani 1 1 d . U . . .
H57 H 0.848427 0.419405 0.554862 0.063 Uiso 1 1 calc R U . . .
C58 C 0.7977(3) 0.40463(19) 0.47718(17) 0.0442(6) Uani 1 1 d . U . . .
C59 C 0.6804(3) 0.3081(2) 0.37299(18) 0.0458(7) Uani 1 1 d . U . . .
H59A H 0.680478 0.325886 0.326150 0.055 Uiso 1 1 calc R U . . .
H59B H 0.720968 0.259375 0.377534 0.055 Uiso 1 1 calc R U . . .
C60 C 0.5110(2) 0.24562(17) 0.40604(16) 0.0397(6) Uani 1 1 d . U . . .
C61 C 0.5364(3) 0.21091(19) 0.35350(16) 0.0440(7) Uani 1 1 d . U . . .
H61 H 0.602340 0.221582 0.320030 0.053 Uiso 1 1 calc R U . . .
C62 C 0.4639(3) 0.1588(2) 0.34898(18) 0.0482(7) Uani 1 1 d . U . . .
H62 H 0.482471 0.134884 0.312242 0.058 Uiso 1 1 calc R U . . .
C63 C 0.3681(3) 0.14214(19) 0.39612(17) 0.0458(7) Uani 1 1 d . U . . .
H63 H 0.320578 0.107361 0.392002 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3408(2) 0.17744(17) 0.45125(16) 0.0396(6) Uani 1 1 d . U . . .
C65 C 0.4118(2) 0.23045(17) 0.45652(15) 0.0383(6) Uani 1 1 d . U . . .
C66 C 0.3816(2) 0.26468(18) 0.51164(16) 0.0423(6) Uani 1 1 d . U . . .
H66 H 0.427520 0.299987 0.516657 0.051 Uiso 1 1 calc R U . . .
C67 C 0.2855(2) 0.24662(19) 0.55788(17) 0.0437(6) Uani 1 1 d . U . . .
H67 H 0.265489 0.270402 0.594724 0.052 Uiso 1 1 calc R U . . .
C68 C 0.2437(2) 0.16322(18) 0.50144(16) 0.0414(6) Uani 1 1 d . U . . .
H68 H 0.195154 0.128702 0.498000 0.050 Uiso 1 1 calc R U . . .
C69 C 0.4869(15) 0.4674(6) 0.4799(7) 0.245(8) Uani 0.5 1 d D U P . .
H69A H 0.415969 0.449440 0.482629 0.294 Uiso 0.5 1 calc R U P . .
H69B H 0.539760 0.441306 0.448538 0.294 Uiso 0.5 1 calc R U P . .
C1A C 0.8803(3) 0.7514(3) 0.7837(2) 0.0624(10) Uani 1 1 d . U . . .
C2A C 0.9856(3) 0.7472(3) 0.7427(2) 0.0660(10) Uani 1 1 d . U . . .
C4A C 0.9631(4) 0.8705(3) 0.6756(3) 0.0764(13) Uani 1 1 d . U . . .
H4A H 0.991571 0.911052 0.638545 0.092 Uiso 1 1 calc R U . . .
C5A C 0.8599(4) 0.8757(3) 0.7154(3) 0.0767(12) Uani 1 1 d . U . . .
H5A H 0.817614 0.919886 0.706264 0.092 Uiso 1 1 calc R U . . .
C6A C 0.8196(4) 0.8159(3) 0.7682(2) 0.0668(10) Uani 1 1 d . U . . .
H6A H 0.748272 0.818841 0.794798 0.080 Uiso 1 1 calc R U . . .
C7A C 0.8332(4) 0.6885(4) 0.8423(3) 0.0822(14) Uani 1 1 d . U . . .
H7AA H 0.763895 0.705143 0.867627 0.123 Uiso 1 1 calc R U . . .
H7AB H 0.880779 0.676650 0.870572 0.123 Uiso 1 1 calc R U . . .
H7AC H 0.824074 0.642618 0.827103 0.123 Uiso 1 1 calc R U . . .
C8A C 1.0549(4) 0.6792(4) 0.7570(3) 0.0878(15) Uani 1 1 d . U . . .
H8AA H 1.063444 0.674129 0.801216 0.132 Uiso 1 1 calc R U . . .
H8AB H 1.124786 0.686407 0.723818 0.132 Uiso 1 1 calc R U . . .
H8AC H 1.021886 0.632706 0.755255 0.132 Uiso 1 1 calc R U . . .
C1B C 0.0765(3) -0.0839(3) 0.9283(2) 0.0599(9) Uani 1 1 d . U . . .
C2B C 0.0418(3) -0.1345(3) 0.8981(2) 0.0634(10) Uani 1 1 d . U . . .
C4B C -0.0363(3) -0.0267(3) 0.8372(2) 0.0704(11) Uani 1 1 d . U . . .
H4B H -0.074519 -0.007219 0.805877 0.084 Uiso 1 1 calc R U . . .
C5B C -0.0026(3) 0.0230(3) 0.8675(2) 0.0697(11) Uani 1 1 d . U . . .
H5B H -0.017864 0.076351 0.857545 0.084 Uiso 1 1 calc R U . . .
C6B C 0.0539(3) -0.0068(3) 0.9127(2) 0.0641(10) Uani 1 1 d . U . . .
H6B H 0.077638 0.027061 0.933356 0.077 Uiso 1 1 calc R U . . .
C7B C 0.1390(4) -0.1148(3) 0.9774(3) 0.0771(13) Uani 1 1 d . U . . .
H7BA H 0.151515 -0.073296 0.996878 0.116 Uiso 1 1 calc R U . . .
H7BB H 0.207408 -0.135177 0.954457 0.116 Uiso 1 1 calc R U . . .
H7BC H 0.098604 -0.155860 1.012486 0.116 Uiso 1 1 calc R U . . .
C8B C 0.0645(5) -0.2187(3) 0.9133(3) 0.0883(16) Uani 1 1 d . U . . .
H8BA H 0.036738 -0.239312 0.961100 0.132 Uiso 1 1 calc R U . . .
H8BB H 0.141566 -0.227282 0.899143 0.132 Uiso 1 1 calc R U . . .
H8BC H 0.030275 -0.244637 0.889587 0.132 Uiso 1 1 calc R U . . .
C1C C 0.6677(3) 0.0572(2) 0.57777(18) 0.0499(7) Uani 1 1 d . U . . .
C2C C 0.5765(3) 0.06790(19) 0.55485(17) 0.0460(7) Uani 1 1 d . U . . .
C3C C 0.5895(3) 0.0707(2) 0.48863(18) 0.0507(7) Uani 1 1 d . U . . .
H3C H 0.528592 0.078231 0.472876 0.061 Uiso 1 1 calc R U . . .
C4C C 0.6877(3) 0.0630(2) 0.44459(19) 0.0563(8) Uani 1 1 d . U . . .
H4C H 0.694147 0.065504 0.399281 0.068 Uiso 1 1 calc R U . . .
C5C C 0.7762(3) 0.0517(2) 0.4671(2) 0.0609(9) Uani 1 1 d . U . . .
H5C H 0.844272 0.045516 0.437512 0.073 Uiso 1 1 calc R U . . .
C6C C 0.7657(3) 0.0494(2) 0.5332(2) 0.0570(9) Uani 1 1 d . U . . .
H6C H 0.827332 0.042324 0.548206 0.068 Uiso 1 1 calc R U . . .
C7C C 0.6579(4) 0.0526(3) 0.6489(2) 0.0663(10) Uani 1 1 d . U . . .
H7CA H 0.728634 0.046033 0.655640 0.099 Uiso 1 1 calc R U . . .
H7CB H 0.613209 0.008675 0.676358 0.099 Uiso 1 1 calc R U . . .
H7CC H 0.625317 0.099954 0.661377 0.099 Uiso 1 1 calc R U . . .
C8C C 0.4680(3) 0.0744(3) 0.6017(2) 0.0618(9) Uani 1 1 d . U . . .
H8CA H 0.415421 0.085159 0.576790 0.093 Uiso 1 1 calc R U . . .
H8CB H 0.467546 0.116221 0.624049 0.093 Uiso 1 1 calc R U . . .
H8CC H 0.450209 0.026014 0.634716 0.093 Uiso 1 1 calc R U . . .
C1D C 0.9272(10) 0.6257(5) 0.0908(6) 0.114(4) Uani 0.506(8) 1 d DG U P A 1
C2D C 0.8591(8) 0.6859(7) 0.0762(5) 0.113(3) Uani 0.506(8) 1 d DG U P A 1
C3D C 0.8643(9) 0.7548(6) 0.0943(6) 0.135(4) Uani 0.506(8) 1 d DG U P A 1
H3D H 0.817747 0.795937 0.084308 0.162 Uiso 0.506(8) 1 calc R U P A 1
C4D C 0.9375(11) 0.7637(6) 0.1269(5) 0.117(4) Uani 0.506(8) 1 d G U P A 1
H4D H 0.940985 0.810821 0.139296 0.141 Uiso 0.506(8) 1 calc R U P A 1
C5D C 1.0056(9) 0.7035(9) 0.1415(6) 0.130(5) Uani 0.506(8) 1 d G U P A 1
H5D H 1.055592 0.709588 0.163833 0.156 Uiso 0.506(8) 1 calc R U P A 1
C6D C 1.0004(9) 0.6346(7) 0.1234(6) 0.127(4) Uani 0.506(8) 1 d G U P A 1
H6D H 1.046959 0.593470 0.133382 0.153 Uiso 0.506(8) 1 calc R U P A 1
C7D C 0.9211(17) 0.5504(8) 0.0727(10) 0.173(7) Uani 0.506(8) 1 d D U P A 1
H7DA H 0.972935 0.514412 0.087854 0.259 Uiso 0.506(8) 1 calc R U P A 1
H7DB H 0.937065 0.558411 0.024425 0.259 Uiso 0.506(8) 1 calc R U P A 1
H7DC H 0.849367 0.529271 0.093882 0.259 Uiso 0.506(8) 1 calc R U P A 1
C8D C 0.7779(18) 0.6773(12) 0.0414(14) 0.193(8) Uani 0.506(8) 1 d D U P A 1
H8DA H 0.712424 0.655416 0.074360 0.290 Uiso 0.506(8) 1 calc R U P A 1
H8DB H 0.806271 0.643183 0.010745 0.290 Uiso 0.506(8) 1 calc R U P A 1
H8DC H 0.762410 0.727801 0.016638 0.290 Uiso 0.506(8) 1 calc R U P A 1
C1E C 0.9297(9) 0.6864(7) 0.1170(5) 0.109(3) Uani 0.494(8) 1 d DG U P A 2
C2E C 0.9067(10) 0.6232(6) 0.0964(6) 0.115(4) Uani 0.494(8) 1 d DG U P A 2
C3E C 0.8323(12) 0.6296(8) 0.0614(7) 0.140(4) Uani 0.494(8) 1 d G U P A 2
H3E H 0.816543 0.586386 0.047285 0.168 Uiso 0.494(8) 1 calc R U P A 2
C4E C 0.7809(11) 0.6992(10) 0.0469(7) 0.154(5) Uani 0.494(8) 1 d G U P A 2
H4E H 0.729987 0.703616 0.023002 0.185 Uiso 0.494(8) 1 calc R U P A 2
C5E C 0.8039(11) 0.7624(7) 0.0675(8) 0.148(5) Uani 0.494(8) 1 d G U P A 2
H5E H 0.768716 0.810021 0.057668 0.177 Uiso 0.494(8) 1 calc R U P A 2
C6E C 0.8783(11) 0.7560(6) 0.1025(6) 0.122(4) Uani 0.494(8) 1 d G U P A 2
H6E H 0.894001 0.799198 0.116616 0.147 Uiso 0.494(8) 1 calc R U P A 2
C7E C 1.0126(14) 0.6789(10) 0.1526(10) 0.126(5) Uani 0.494(8) 1 d D U P A 2
H7E1 H 0.999476 0.632351 0.188087 0.190 Uiso 0.494(8) 1 calc R U P A 2
H7E2 H 1.009553 0.723871 0.171765 0.190 Uiso 0.494(8) 1 calc R U P A 2
H7E3 H 1.083095 0.675592 0.121364 0.190 Uiso 0.494(8) 1 calc R U P A 2
C8E C 0.9629(14) 0.5464(7) 0.1092(9) 0.128(5) Uani 0.494(8) 1 d D U P A 2
H8EA H 1.032806 0.548200 0.076325 0.191 Uiso 0.494(8) 1 calc R U P A 2
H8EB H 0.920217 0.505670 0.105841 0.191 Uiso 0.494(8) 1 calc R U P A 2
H8EC H 0.971819 0.535873 0.153776 0.191 Uiso 0.494(8) 1 calc R U P A 2
O1F O 0.9334(8) 0.5105(6) 0.7138(6) 0.231(4) Uani 1 1 d . U . . .
C1F C 0.8395(9) 0.5127(7) 0.7728(5) 0.165(4) Uani 1 1 d . U . . .
H1FA H 0.864723 0.506958 0.812396 0.199 Uiso 1 1 calc R U . . .
H1FB H 0.804317 0.563501 0.765913 0.199 Uiso 1 1 calc R U . . .
C2F C 0.7644(5) 0.4550(5) 0.7848(3) 0.102(2) Uani 1 1 d . U . . .
H2FA H 0.691347 0.475831 0.789957 0.122 Uiso 1 1 calc R U . . .
H2FB H 0.765760 0.413531 0.823750 0.122 Uiso 1 1 calc R U . . .
C3F C 0.8143(7) 0.4275(5) 0.7146(4) 0.119(2) Uani 1 1 d . U . . .
H3FA H 0.833410 0.372302 0.723089 0.143 Uiso 1 1 calc R U . . .
H3FB H 0.761713 0.435473 0.689092 0.143 Uiso 1 1 calc R U . . .
C4F C 0.9197(4) 0.4792(4) 0.6734(3) 0.0855(17) Uani 1 1 d . U . . .
H4FA H 0.981482 0.446621 0.657386 0.103 Uiso 1 1 calc R U . . .
H4FB H 0.907197 0.517152 0.635145 0.103 Uiso 1 1 calc R U . . .
O1G O 0.5533(10) 0.3539(8) 0.7579(8) 0.184(5) Uani 0.561(8) 1 d D U P B 1
C1G C 0.4446(8) 0.3406(5) 0.8036(6) 0.092(3) Uani 0.561(8) 1 d D U P B 1
H1GA H 0.439532 0.356292 0.845356 0.111 Uiso 0.561(8) 1 calc R U P B 1
H1GB H 0.392340 0.370839 0.783080 0.111 Uiso 0.561(8) 1 calc R U P B 1
C2G C 0.4233(9) 0.2583(5) 0.8168(5) 0.087(3) Uani 0.561(8) 1 d D U P B 1
H2GA H 0.346221 0.246949 0.834307 0.104 Uiso 0.561(8) 1 calc R U P B 1
H2GB H 0.461069 0.227498 0.847503 0.104 Uiso 0.561(8) 1 calc R U P B 1
C3G C 0.4698(13) 0.2466(9) 0.7463(7) 0.142(4) Uani 0.561(8) 1 d D U P B 1
H3GA H 0.426434 0.272061 0.716971 0.170 Uiso 0.561(8) 1 calc R U P B 1
H3GB H 0.478939 0.191572 0.744952 0.170 Uiso 0.561(8) 1 calc R U P B 1
C4G C 0.5773(10) 0.2871(9) 0.7289(9) 0.134(4) Uani 0.561(8) 1 d D U P B 1
H4GA H 0.628077 0.252730 0.747877 0.161 Uiso 0.561(8) 1 calc R U P B 1
H4GB H 0.608504 0.302487 0.680261 0.161 Uiso 0.561(8) 1 calc R U P B 1
O1H O 0.4999(16) 0.3633(10) 0.7492(10) 0.166(5) Uani 0.439(8) 1 d D U P B 2
C1H C 0.5321(18) 0.3606(11) 0.6803(10) 0.149(5) Uani 0.439(8) 1 d D U P B 2
H1HA H 0.609887 0.366999 0.660475 0.179 Uiso 0.439(8) 1 calc R U P B 2
H1HB H 0.494625 0.399816 0.654499 0.179 Uiso 0.439(8) 1 calc R U P B 2
C2H C 0.4971(16) 0.2802(10) 0.6858(9) 0.126(4) Uani 0.439(8) 1 d D U P B 2
H2HA H 0.537214 0.260525 0.646236 0.151 Uiso 0.439(8) 1 calc R U P B 2
H2HB H 0.420160 0.279173 0.690190 0.151 Uiso 0.439(8) 1 calc R U P B 2
C3H C 0.521(2) 0.2325(11) 0.7479(10) 0.131(5) Uani 0.439(8) 1 d D U P B 2
H3HA H 0.473560 0.187451 0.767660 0.157 Uiso 0.439(8) 1 calc R U P B 2
H3HB H 0.595980 0.214507 0.737844 0.157 Uiso 0.439(8) 1 calc R U P B 2
C4H C 0.501(2) 0.2880(10) 0.7938(10) 0.145(4) Uani 0.439(8) 1 d D U P B 2
H4HA H 0.431417 0.277460 0.828341 0.174 Uiso 0.439(8) 1 calc R U P B 2
H4HB H 0.557743 0.284792 0.815477 0.174 Uiso 0.439(8) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N4 2.052(3) . ?
Zn1 N2 2.057(3) . ?
Zn1 Cl1 2.2044(10) . ?
Zn1 Cl2 2.2230(11) . ?
N2 C34 1.328(4) . ?
N2 C33 1.371(4) . ?
O2 C26 1.364(4) . ?
O2 C25 1.448(4) . ?
C2 C3 1.356(5) . ?
C2 N1 1.367(5) . ?
N1 C1 1.331(5) . ?
N1 Zn2 2.040(3) . ?
C1 C5 1.407(5) . ?
O3 C43 1.369(4) . ?
O3 C44 1.447(4) . ?
N3 C35 1.318(5) . ?
N3 C36 1.382(4) . ?
N3 Zn2 2.049(3) . ?
C3 C4 1.407(5) . ?
O4 C60 1.365(3) . ?
O4 C59 1.447(4) . ?
Cl5 C69 1.749(9) . ?
Cl5 C69 1.785(9) 2_666 ?
N4 C68 1.324(4) . ?
N4 C67 1.374(4) . ?
C4 C5 1.412(5) . ?
C4 C9 1.422(5) . ?
C32 C33 1.361(5) . ?
C32 C31 1.412(5) . ?
C35 C39 1.399(5) . ?
C36 C37 1.351(5) . ?
C38 C37 1.414(5) . ?
C38 C43 1.420(5) . ?
C38 C39 1.421(4) . ?
C39 C40 1.423(5) . ?
C3A C4A 1.357(8) . ?
C3A C2A 1.387(7) . ?
C3B C4B 1.368(7) . ?
C3B C2B 1.407(7) . ?
O1 C9 1.360(4) . ?
O1 C10 1.442(4) . ?
Zn2 Cl3 2.2161(10) . ?
Zn2 Cl4 2.2203(10) . ?
C5 C6 1.423(5) . ?
C6 C7 1.363(6) . ?
C7 C8 1.415(5) . ?
C8 C9 1.371(5) . ?
C10 C11 1.505(5) . ?
C11 C24 1.398(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.436(6) . ?
C12 C17 1.438(5) . ?
C13 C14 1.358(6) . ?
C14 C15 1.398(7) . ?
C15 C16 1.353(7) . ?
C16 C17 1.441(5) . ?
C17 C18 1.399(5) . ?
C18 C19 1.396(5) . ?
C18 C25 1.512(5) . ?
C19 C20 1.434(5) . ?
C19 C24 1.439(5) . ?
C20 C21 1.346(6) . ?
C21 C22 1.413(6) . ?
C22 C23 1.351(6) . ?
C23 C24 1.433(5) . ?
C26 C27 1.363(5) . ?
C26 C31 1.431(5) . ?
C27 C28 1.418(5) . ?
C28 C29 1.357(5) . ?
C29 C30 1.422(5) . ?
C30 C34 1.407(5) . ?
C30 C31 1.414(4) . ?
C40 C41 1.364(5) . ?
C41 C42 1.422(5) . ?
C42 C43 1.373(5) . ?
C44 C45 1.514(4) . ?
C45 C58 1.406(5) . ?
C45 C46 1.413(5) . ?
C46 C47 1.431(5) . ?
C46 C51 1.445(4) . ?
C47 C48 1.369(5) . ?
C48 C49 1.411(5) . ?
C49 C50 1.362(5) . ?
C50 C51 1.434(5) . ?
C51 C52 1.410(5) . ?
C52 C53 1.407(5) . ?
C52 C59 1.513(4) . ?
C53 C54 1.425(5) . ?
C53 C58 1.442(4) . ?
C54 C55 1.359(5) . ?
C55 C56 1.412(6) . ?
C56 C57 1.355(6) . ?
C57 C58 1.424(5) . ?
C60 C61 1.365(4) . ?
C60 C65 1.428(4) . ?
C61 C62 1.419(4) . ?
C62 C63 1.368(5) . ?
C63 C64 1.419(5) . ?
C64 C68 1.405(4) . ?
C64 C65 1.425(4) . ?
C65 C66 1.406(4) . ?
C66 C67 1.366(5) . ?
C1A C6A 1.390(7) . ?
C1A C2A 1.415(6) . ?
C1A C7A 1.495(7) . ?
C2A C8A 1.496(7) . ?
C4A C5A 1.386(7) . ?
C5A C6A 1.375(7) . ?
C1B C6B 1.375(7) . ?
C1B C2B 1.403(6) . ?
C1B C7B 1.514(7) . ?
C2B C8B 1.494(7) . ?
C4B C5B 1.383(7) . ?
C5B C6B 1.389(7) . ?
C1C C6C 1.383(6) . ?
C1C C2C 1.414(5) . ?
C1C C7C 1.489(5) . ?
C2C C3C 1.382(5) . ?
C2C C8C 1.500(5) . ?
C3C C4C 1.379(6) . ?
C4C C5C 1.377(6) . ?
C5C C6C 1.387(6) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.501(9) . ?
C2D C3D 1.3900 . ?
C2D C8D 1.513(9) . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C7E 1.495(9) . ?
C2E C3E 1.3900 . ?
C2E C8E 1.519(9) . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
O1F C4F 1.200(13) . ?
O1F C1F 1.497(13) . ?
C1F C2F 1.407(13) . ?
C2F C3F 1.641(9) . ?
C3F C4F 1.628(11) . ?
O1G C4G 1.448(9) . ?
O1G C1G 1.477(9) . ?
C1G C2G 1.465(8) . ?
C2G C3G 1.525(9) . ?
C3G C4G 1.540(9) . ?
O1H C1H 1.435(10) . ?
O1H C4H 1.467(10) . ?
C1H C2H 1.511(10) . ?
C2H C3H 1.523(10) . ?
C3H C4H 1.518(10) . ?

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
N4 Zn1 N2 97.00(11) . . ?
N4 Zn1 Cl1 109.65(9) . . ?
N2 Zn1 Cl1 109.01(8) . . ?
N4 Zn1 Cl2 106.51(9) . . ?
N2 Zn1 Cl2 105.41(8) . . ?
Cl1 Zn1 Cl2 125.50(4) . . ?
C34 N2 C33 118.5(3) . . ?
C34 N2 Zn1 121.3(2) . . ?
C33 N2 Zn1 119.2(2) . . ?
C26 O2 C25 117.0(3) . . ?
C3 C2 N1 122.8(3) . . ?
C1 N1 C2 118.9(3) . . ?
C1 N1 Zn2 121.1(2) . . ?
C2 N1 Zn2 119.3(2) . . ?
N1 C1 C5 122.8(3) . . ?
C43 O3 C44 116.6(2) . . ?
C35 N3 C36 117.4(3) . . ?
C35 N3 Zn2 121.6(2) . . ?
C36 N3 Zn2 121.0(2) . . ?
C2 C3 C4 119.1(3) . . ?
C60 O4 C59 117.5(2) . . ?
C69 Cl5 C69 58.1(9) . 2_666 ?
C68 N4 C67 118.6(3) . . ?
C68 N4 Zn1 122.5(2) . . ?
C67 N4 Zn1 118.8(2) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C9 122.3(3) . . ?
C5 C4 C9 118.7(3) . . ?
C33 C32 C31 119.5(3) . . ?
N3 C35 C39 124.3(3) . . ?
C37 C36 N3 123.1(3) . . ?
C37 C38 C43 123.8(3) . . ?
C37 C38 C39 117.3(3) . . ?
C43 C38 C39 118.9(3) . . ?
C35 C39 C38 117.9(3) . . ?
C35 C39 C40 122.1(3) . . ?
C38 C39 C40 120.0(3) . . ?
C4A C3A C2A 121.8(4) . . ?
C4B C3B C2B 121.5(4) . . ?
C9 O1 C10 118.2(3) . . ?
N1 Zn2 N3 98.50(13) . . ?
N1 Zn2 Cl3 108.58(9) . . ?
N3 Zn2 Cl3 110.50(9) . . ?
N1 Zn2 Cl4 107.63(9) . . ?
N3 Zn2 Cl4 107.71(9) . . ?
Cl3 Zn2 Cl4 121.46(4) . . ?
C1 C5 C4 117.4(3) . . ?
C1 C5 C6 122.5(3) . . ?
C4 C5 C6 120.0(3) . . ?
C7 C6 C5 119.3(3) . . ?
C6 C7 C8 121.6(4) . . ?
C9 C8 C7 119.6(4) . . ?
O1 C9 C8 126.2(3) . . ?
O1 C9 C4 113.1(3) . . ?
C8 C9 C4 120.7(3) . . ?
O1 C10 C11 106.2(3) . . ?
C24 C11 C12 120.1(3) . . ?
C24 C11 C10 119.9(3) . . ?
C12 C11 C10 119.9(3) . . ?
C11 C12 C13 122.0(4) . . ?
C11 C12 C17 119.8(3) . . ?
C13 C12 C17 118.1(4) . . ?
C14 C13 C12 121.0(4) . . ?
C13 C14 C15 121.0(4) . . ?
C16 C15 C14 120.8(4) . . ?
C15 C16 C17 121.1(4) . . ?
C18 C17 C12 119.9(3) . . ?
C18 C17 C16 122.1(4) . . ?
C12 C17 C16 118.0(4) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 C25 117.8(3) . . ?
C17 C18 C25 122.2(3) . . ?
C18 C19 C20 121.9(3) . . ?
C18 C19 C24 120.2(3) . . ?
C20 C19 C24 117.8(3) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C21 C22 120.8(4) . . ?
C23 C22 C21 120.2(4) . . ?
C22 C23 C24 121.6(3) . . ?
C11 C24 C23 122.3(3) . . ?
C11 C24 C19 119.7(3) . . ?
C23 C24 C19 118.0(3) . . ?
O2 C25 C18 107.1(3) . . ?
C27 C26 O2 125.7(3) . . ?
C27 C26 C31 120.0(3) . . ?
O2 C26 C31 114.3(3) . . ?
C26 C27 C28 120.3(3) . . ?
C29 C28 C27 121.6(3) . . ?
C28 C29 C30 119.2(3) . . ?
C34 C30 C31 117.7(3) . . ?
C34 C30 C29 122.3(3) . . ?
C31 C30 C29 120.0(3) . . ?
C32 C31 C30 118.3(3) . . ?
C32 C31 C26 122.9(3) . . ?
C30 C31 C26 118.8(3) . . ?
C32 C33 N2 122.6(3) . . ?
N2 C34 C30 123.2(3) . . ?
C36 C37 C38 120.0(3) . . ?
C41 C40 C39 119.4(3) . . ?
C40 C41 C42 121.3(3) . . ?
C43 C42 C41 120.0(3) . . ?
O3 C43 C42 125.0(3) . . ?
O3 C43 C38 114.6(3) . . ?
C42 C43 C38 120.4(3) . . ?
O3 C44 C45 108.3(3) . . ?
C58 C45 C46 120.9(3) . . ?
C58 C45 C44 118.6(3) . . ?
C46 C45 C44 120.5(3) . . ?
C45 C46 C47 122.9(3) . . ?
C45 C46 C51 119.0(3) . . ?
C47 C46 C51 118.1(3) . . ?
C48 C47 C46 122.1(3) . . ?
C47 C48 C49 119.5(4) . . ?
C50 C49 C48 120.9(4) . . ?
C49 C50 C51 121.8(3) . . ?
C52 C51 C50 122.7(3) . . ?
C52 C51 C46 119.7(3) . . ?
C50 C51 C46 117.6(3) . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 C59 118.5(3) . . ?
C51 C52 C59 120.4(3) . . ?
C52 C53 C54 122.9(3) . . ?
C52 C53 C58 119.1(3) . . ?
C54 C53 C58 118.0(3) . . ?
C55 C54 C53 121.7(3) . . ?
C54 C55 C56 120.3(4) . . ?
C57 C56 C55 120.1(4) . . ?
C56 C57 C58 122.0(3) . . ?
C45 C58 C57 122.1(3) . . ?
C45 C58 C53 120.0(3) . . ?
C57 C58 C53 117.9(3) . . ?
O4 C59 C52 106.3(2) . . ?
O4 C60 C61 125.8(3) . . ?
O4 C60 C65 113.5(3) . . ?
C61 C60 C65 120.7(3) . . ?
C60 C61 C62 119.8(3) . . ?
C63 C62 C61 121.8(3) . . ?
C62 C63 C64 119.1(3) . . ?
C68 C64 C63 122.3(3) . . ?
C68 C64 C65 117.6(3) . . ?
C63 C64 C65 120.1(3) . . ?
C66 C65 C64 118.4(3) . . ?
C66 C65 C60 123.1(3) . . ?
C64 C65 C60 118.5(3) . . ?
C67 C66 C65 119.3(3) . . ?
C66 C67 N4 122.7(3) . . ?
N4 C68 C64 123.3(3) . . ?
Cl5 C69 Cl5 121.9(9) . 2_666 ?
C6A C1A C2A 118.4(4) . . ?
C6A C1A C7A 119.8(4) . . ?
C2A C1A C7A 121.9(5) . . ?
C3A C2A C1A 118.6(5) . . ?
C3A C2A C8A 120.6(4) . . ?
C1A C2A C8A 120.8(5) . . ?
C3A C4A C5A 120.4(5) . . ?
C6A C5A C4A 118.9(5) . . ?
C5A C6A C1A 121.9(4) . . ?
C6B C1B C2B 119.5(4) . . ?
C6B C1B C7B 120.9(4) . . ?
C2B C1B C7B 119.6(4) . . ?
C1B C2B C3B 118.0(4) . . ?
C1B C2B C8B 121.5(5) . . ?
C3B C2B C8B 120.4(5) . . ?
C3B C4B C5B 120.4(5) . . ?
C4B C5B C6B 118.7(5) . . ?
C1B C6B C5B 122.0(4) . . ?
C6C C1C C2C 118.7(3) . . ?
C6C C1C C7C 120.7(4) . . ?
C2C C1C C7C 120.6(4) . . ?
C3C C2C C1C 118.4(3) . . ?
C3C C2C C8C 120.8(3) . . ?
C1C C2C C8C 120.7(3) . . ?
C4C C3C C2C 122.4(4) . . ?
C5C C4C C3C 119.2(4) . . ?
C4C C5C C6C 119.7(4) . . ?
C1C C6C C5C 121.6(4) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C7D 120.5(10) . . ?
C6D C1D C7D 119.4(10) . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D C8D 119.0(8) . . ?
C1D C2D C8D 121.0(8) . . ?
C2D C3D C4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C7E 119.1(11) . . ?
C6E C1E C7E 120.8(11) . . ?
C3E C2E C1E 120.0 . . ?
C3E C2E C8E 117.9(11) . . ?
C1E C2E C8E 122.0(11) . . ?
C2E C3E C4E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C4F O1F C1F 115.9(10) . . ?
C2F C1F O1F 113.3(8) . . ?
C1F C2F C3F 96.9(6) . . ?
C4F C3F C2F 107.0(6) . . ?
O1F C4F C3F 103.1(7) . . ?
C4G O1G C1G 104.8(7) . . ?
C2G C1G O1G 107.2(7) . . ?
C1G C2G C3G 98.2(8) . . ?
C2G C3G C4G 98.7(9) . . ?
O1G C4G C3G 105.3(8) . . ?
C1H O1H C4H 113.7(17) . . ?
O1H C1H C2H 99.7(17) . . ?
C1H C2H C3H 105.0(17) . . ?
C4H C3H C2H 103.5(16) . . ?
O1H C4H C3H 103.4(16) . . ?

_refine_diff_density_max         1.633
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.095

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnCl2_pX
_database_code_depnum_ccdc_archive 'CCDC 2279105'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT341_ZnCl2_pX            
; 
RESPONSE: The crystals all showed strong diffuse scattering in the 
form of diffuse Bragg peaks and scattering between them. 
As the model does not account for this type of disorder this is 
results in low bond precision.
;
_vrf_PLAT084_ZnCl2_pX            
; 
RESPONSE: Exchanged structure is unstable and has many dispersed peak
so it has little high WR2 value.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H48 Cl4 N4 O4 Zn2, 4(C8 H10)'
_chemical_formula_sum            'C100 H88 Cl4 N4 O4 Zn2'
_chemical_formula_weight         1682.28

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7962(11)
_cell_length_b                   17.9965(12)
_cell_length_c                   20.9970(15)
_cell_angle_alpha                75.579(4)
_cell_angle_beta                 72.959(5)
_cell_angle_gamma                88.789(5)
_cell_volume                     4819.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.658
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius Microfocus'
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96812
_diffrn_reflns_av_unetI/netI     0.1461
_diffrn_reflns_av_R_equivalents  0.1498
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.170
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             17330
_reflns_number_gt                8121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1915P)²+49.0643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17330
_refine_ls_number_parameters     1186
_refine_ls_number_restraints     2109
_refine_ls_R_factor_all          0.2581
_refine_ls_R_factor_gt           0.1320
_refine_ls_wR_factor_ref         0.4546
_refine_ls_wR_factor_gt          0.3165
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.7766(8) 0.7976(5) 0.4457(5) 0.048(2) Uani 1 1 d . U . . .
O2 O 0.4203(6) 0.7107(4) 0.5749(4) 0.0469(18) Uani 1 1 d . U . . .
C2 C 0.2345(11) 0.3192(6) 0.3657(7) 0.056(3) Uani 1 1 d . U . . .
N1 N 0.4030(9) 0.3405(5) 0.2870(6) 0.060(3) Uani 1 1 d . U . . .
C1 C 0.3125(13) 0.3056(6) 0.3090(7) 0.065(3) Uani 1 1 d . U . . .
H1 H 0.298418 0.269717 0.286032 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4477(3) 0.23305(17) 0.16580(18) 0.0665(10) Uani 1 1 d . . . . .
Zn1 Zn 0.50275(14) 0.32957(8) 0.19642(8) 0.0664(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6622(3) 0.33964(16) 0.19665(18) 0.0659(10) Uani 1 1 d . . . . .
Cl3 Cl 0.9648(2) 0.72601(16) 0.32723(17) 0.0542(8) Uani 1 1 d . . . . .
O4 O 0.4308(7) 0.7065(4) 0.0450(4) 0.061(2) Uani 1 1 d . U . . .
Cl4 Cl 1.0113(3) 0.90254(19) 0.39155(19) 0.0643(9) Uani 1 1 d . . . . .
O3 O 0.5895(7) 0.9699(5) 0.1757(5) 0.068(2) Uani 1 1 d . U . . .
N3 N 0.8463(7) 0.8934(5) 0.2976(5) 0.049(2) Uani 1 1 d . U . . .
N4 N 0.4738(10) 0.4314(6) 0.1368(6) 0.073(3) Uani 1 1 d . U . . .
O1 O 0.2099(7) 0.4395(4) 0.4851(5) 0.058(2) Uani 1 1 d . U . . .
Zn2 Zn 0.91263(11) 0.82733(7) 0.36649(7) 0.0497(4) Uani 1 1 d . . . . .
C3 C 0.1368(13) 0.2815(7) 0.3885(8) 0.070(3) Uani 1 1 d . U . . .
H3 H 0.121346 0.245659 0.365964 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0649(11) 0.2972(7) 0.4435(8) 0.064(3) Uani 1 1 d . U . . .
H4 H -0.000859 0.272280 0.458539 0.076 Uiso 1 1 calc R U . . .
C5 C 0.0866(11) 0.3507(6) 0.4789(7) 0.058(3) Uani 1 1 d . U . . .
H5 H 0.036340 0.360458 0.517453 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1795(10) 0.3868(6) 0.4565(7) 0.054(3) Uani 1 1 d . U . . .
C7 C 0.2553(11) 0.3722(6) 0.4003(6) 0.051(2) Uani 1 1 d . U . . .
C8 C 0.3536(10) 0.4070(6) 0.3757(7) 0.054(3) Uani 1 1 d . U . . .
H8 H 0.371265 0.442655 0.397624 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4251(11) 0.3908(6) 0.3203(7) 0.060(3) Uani 1 1 d . U . . .
H9 H 0.491201 0.415123 0.305008 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1324(10) 0.4632(6) 0.5377(7) 0.053(3) Uani 1 1 d . U . . .
H10A H 0.105964 0.419029 0.578078 0.064 Uiso 1 1 calc R U . . .
H10B H 0.075418 0.483202 0.519948 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2246(14) 0.7475(9) 0.4322(9) 0.093(4) Uani 1 1 d . U . . .
H11 H 0.234549 0.798303 0.403247 0.111 Uiso 1 1 calc R U . . .
C12 C 0.1832(13) 0.6898(9) 0.4123(8) 0.088(4) Uani 1 1 d . U . . .
H12 H 0.163336 0.701424 0.371425 0.106 Uiso 1 1 calc R U . . .
C13 C 0.1722(10) 0.6178(8) 0.4521(7) 0.067(3) Uani 1 1 d . U . . .
H13 H 0.147792 0.577785 0.437670 0.080 Uiso 1 1 calc R U . . .
C14 C 0.1962(9) 0.5996(6) 0.5157(6) 0.050(3) Uani 1 1 d . U . . .
C15 C 0.1797(10) 0.5261(6) 0.5584(7) 0.058(3) Uani 1 1 d . U . . .
C16 C 0.2082(15) 0.5085(7) 0.6189(8) 0.088(4) Uani 1 1 d . U . . .
C17 C 0.197(2) 0.4326(9) 0.6637(11) 0.141(6) Uani 1 1 d . U . . .
H17 H 0.173319 0.391537 0.650427 0.169 Uiso 1 1 calc R U . . .
C18 C 0.220(2) 0.4170(11) 0.7235(13) 0.177(7) Uani 1 1 d . U . . .
H18 H 0.206290 0.366996 0.753723 0.212 Uiso 1 1 calc R U . . .
C19 C 0.265(2) 0.4781(11) 0.7409(13) 0.179(7) Uani 1 1 d . U . . .
H19 H 0.283141 0.468187 0.782393 0.215 Uiso 1 1 calc R U . . .
C20 C 0.281(2) 0.5482(10) 0.6985(11) 0.140(6) Uani 1 1 d . U . . .
H20 H 0.312652 0.586823 0.710611 0.168 Uiso 1 1 calc R U . . .
C21 C 0.2544(14) 0.5688(8) 0.6370(8) 0.086(4) Uani 1 1 d . U . . .
C22 C 0.2659(10) 0.6434(6) 0.5953(6) 0.051(3) Uani 1 1 d . U . . .
C23 C 0.2376(9) 0.6599(6) 0.5349(6) 0.047(2) Uani 1 1 d . U . . .
C24 C 0.2506(11) 0.7338(7) 0.4905(8) 0.069(3) Uani 1 1 d . U . . .
H24 H 0.278203 0.774796 0.502022 0.083 Uiso 1 1 calc R U . . .
C25 C 0.3153(10) 0.7053(6) 0.6141(6) 0.051(3) Uani 1 1 d . U . . .
H25A H 0.283960 0.754869 0.602224 0.061 Uiso 1 1 calc R U . . .
H25B H 0.307747 0.691491 0.664022 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4833(9) 0.7632(6) 0.5838(6) 0.045(2) Uani 1 1 d . U . . .
C27 C 0.4578(9) 0.8020(5) 0.6336(6) 0.044(2) Uani 1 1 d . U . . .
H27 H 0.391557 0.795171 0.665334 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5315(9) 0.8529(6) 0.6375(6) 0.044(2) Uani 1 1 d . U . . .
H28 H 0.513672 0.879380 0.672805 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6248(10) 0.8651(5) 0.5935(6) 0.044(2) Uani 1 1 d . U . . .
H29 H 0.671570 0.900786 0.596916 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6541(9) 0.8248(5) 0.5416(6) 0.040(2) Uani 1 1 d . U . . .
C31 C 0.7518(9) 0.8354(6) 0.4934(6) 0.044(2) Uani 1 1 d . U . . .
H31 H 0.800313 0.870598 0.495658 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7099(9) 0.7454(6) 0.4416(6) 0.044(2) Uani 1 1 d . U . . .
H32 H 0.730648 0.717332 0.407565 0.052 Uiso 1 1 calc R U . . .
C33 C 0.6160(9) 0.7333(5) 0.4848(6) 0.042(2) Uani 1 1 d . U . . .
H33 H 0.570515 0.697786 0.479769 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5816(8) 0.7720(5) 0.5384(6) 0.036(2) Uani 1 1 d . U . . .
C35 C 0.8371(9) 0.9680(6) 0.2910(6) 0.044(3) Uani 1 1 d . U . . .
H35 H 0.875580 0.993394 0.311030 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7742(9) 1.0119(6) 0.2565(6) 0.045(2) Uani 1 1 d . U . . .
C37 C 0.7642(10) 1.0909(7) 0.2512(7) 0.056(3) Uani 1 1 d . U . . .
H37 H 0.804275 1.117905 0.268917 0.067 Uiso 1 1 calc R U . . .
C38 C 0.6978(11) 1.1277(7) 0.2211(7) 0.060(3) Uani 1 1 d . U . . .
H38 H 0.691488 1.181149 0.217275 0.073 Uiso 1 1 calc R U . . .
C39 C 0.6370(11) 1.0887(7) 0.1948(7) 0.065(3) Uani 1 1 d . U . . .
H39 H 0.590180 1.116545 0.173939 0.078 Uiso 1 1 calc R U . . .
C40 C 0.6435(11) 1.0146(7) 0.1986(7) 0.059(3) Uani 1 1 d . U . . .
C41 C 0.7145(10) 0.9730(6) 0.2283(6) 0.050(3) Uani 1 1 d . U . . .
C42 C 0.7300(10) 0.8939(6) 0.2326(6) 0.050(3) Uani 1 1 d . U . . .
H42 H 0.696045 0.866706 0.211178 0.060 Uiso 1 1 calc R U . . .
C43 C 0.7938(9) 0.8570(6) 0.2674(6) 0.047(3) Uani 1 1 d . U . . .
H43 H 0.801821 0.803697 0.270757 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5228(12) 1.0070(7) 0.1380(7) 0.069(3) Uani 1 1 d . U . . .
H44A H 0.559308 1.050490 0.099699 0.083 Uiso 1 1 calc R U . . .
H44B H 0.464638 1.026637 0.168586 0.083 Uiso 1 1 calc R U . . .
C45 C 0.4867(11) 0.9463(7) 0.1107(6) 0.056(3) Uani 1 1 d . U . . .
C46 C 0.5545(10) 0.9324(6) 0.0509(6) 0.050(2) Uani 1 1 d . U . . .
C47 C 0.6530(11) 0.9700(7) 0.0192(7) 0.065(3) Uani 1 1 d . U . . .
H47 H 0.673949 1.006507 0.038970 0.078 Uiso 1 1 calc R U . . .
C48 C 0.7170(13) 0.9557(9) -0.0375(8) 0.081(4) Uani 1 1 d . U . . .
H48 H 0.781471 0.982681 -0.057603 0.097 Uiso 1 1 calc R U . . .
C49 C 0.6897(13) 0.9012(9) -0.0675(8) 0.081(4) Uani 1 1 d . U . . .
H49 H 0.736855 0.890724 -0.106947 0.097 Uiso 1 1 calc R U . . .
C50 C 0.5978(11) 0.8635(7) -0.0412(7) 0.060(3) Uani 1 1 d . U . . .
H50 H 0.580609 0.827637 -0.063154 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5256(10) 0.8762(6) 0.0191(6) 0.050(2) Uani 1 1 d . U . . .
C52 C 0.4308(10) 0.8374(6) 0.0499(7) 0.053(3) Uani 1 1 d . U . . .
C53 C 0.3666(11) 0.8468(8) 0.1127(7) 0.062(3) Uani 1 1 d . U . . .
C54 C 0.2755(13) 0.8024(10) 0.1498(8) 0.083(4) Uani 1 1 d . U . . .
H54 H 0.255231 0.763982 0.131623 0.100 Uiso 1 1 calc R U . . .
C55 C 0.2179(16) 0.8124(12) 0.2087(10) 0.111(5) Uani 1 1 d . U . . .
H55 H 0.156889 0.781127 0.231436 0.134 Uiso 1 1 calc R U . . .
C56 C 0.2418(16) 0.8658(13) 0.2388(9) 0.108(5) Uani 1 1 d . U . . .
H56 H 0.197640 0.871279 0.281376 0.130 Uiso 1 1 calc R U . . .
C57 C 0.3304(14) 0.9120(11) 0.2071(8) 0.093(4) Uani 1 1 d . U . . .
H57 H 0.347777 0.948821 0.227936 0.112 Uiso 1 1 calc R U . . .
C58 C 0.3962(12) 0.9034(8) 0.1417(7) 0.064(3) Uani 1 1 d . U . . .
C59 C 0.3989(10) 0.7814(7) 0.0165(7) 0.058(3) Uani 1 1 d . U . . .
H59A H 0.324326 0.779830 0.025622 0.069 Uiso 1 1 calc R U . . .
H59B H 0.431167 0.797217 -0.034005 0.069 Uiso 1 1 calc R U . . .
C1F C 0.810(3) 0.696(2) 0.0583(19) 0.185(12) Uani 0.5 1 d DG U P A 4
C2F C 0.841(3) 0.7536(19) 0.082(2) 0.190(12) Uani 0.5 1 d DG U P A 4
H2F H 0.806034 0.799757 0.080789 0.228 Uiso 0.5 1 calc R U P A 4
C3F C 0.923(3) 0.744(2) 0.1089(19) 0.188(12) Uani 0.5 1 d G U P A 4
H3F H 0.944144 0.783718 0.125336 0.226 Uiso 0.5 1 calc R U P A 4
C4F C 0.974(2) 0.677(2) 0.1113(19) 0.186(12) Uani 0.5 1 d DG U P A 4
C5F C 0.944(3) 0.6186(19) 0.087(2) 0.183(12) Uani 0.5 1 d DG U P A 4
H5F H 0.978549 0.572484 0.088817 0.220 Uiso 0.5 1 calc R U P A 4
C6F C 0.861(3) 0.6281(19) 0.0607(18) 0.186(12) Uani 0.5 1 d G U P A 4
H6F H 0.840438 0.588522 0.044270 0.223 Uiso 0.5 1 calc R U P A 4
C7F C 1.069(3) 0.669(3) 0.133(3) 0.197(17) Uani 0.5 1 d D U P A 4
H7FA H 1.050932 0.662170 0.183125 0.296 Uiso 0.5 1 calc R U P A 4
H7FB H 1.113720 0.715233 0.109632 0.296 Uiso 0.5 1 calc R U P A 4
H7FC H 1.104026 0.624051 0.121229 0.296 Uiso 0.5 1 calc R U P A 4
C8F C 0.727(4) 0.703(3) 0.027(3) 0.197(17) Uani 0.5 1 d D U P A 4
H8FA H 0.747345 0.682099 -0.013683 0.296 Uiso 0.5 1 calc R U P A 4
H8FB H 0.713044 0.756931 0.013502 0.296 Uiso 0.5 1 calc R U P A 4
H8FC H 0.666547 0.673705 0.060444 0.296 Uiso 0.5 1 calc R U P A 4
C60 C 0.3933(11) 0.6445(7) 0.0324(7) 0.060(3) Uani 1 1 d . U . . .
C61 C 0.3305(12) 0.6460(8) -0.0068(8) 0.074(4) Uani 1 1 d . U . . .
H61 H 0.311069 0.693605 -0.030012 0.089 Uiso 1 1 calc R U . . .
C62 C 0.2938(14) 0.5748(8) -0.0130(8) 0.088(4) Uani 1 1 d . U . . .
H62 H 0.250341 0.575837 -0.040890 0.106 Uiso 1 1 calc R U . . .
C63 C 0.3201(13) 0.5053(8) 0.0206(8) 0.080(4) Uani 1 1 d . U . . .
H63 H 0.295866 0.458716 0.015600 0.096 Uiso 1 1 calc R U . . .
C64 C 0.3834(11) 0.5040(7) 0.0627(7) 0.060(3) Uani 1 1 d . U . . .
C65 C 0.4125(11) 0.4345(7) 0.0981(7) 0.063(3) Uani 1 1 d . U . . .
H65 H 0.387230 0.387631 0.094218 0.075 Uiso 1 1 calc R U . . .
C66 C 0.5122(13) 0.4988(7) 0.1408(8) 0.079(4) Uani 1 1 d . U . . .
H66 H 0.558316 0.496567 0.167083 0.094 Uiso 1 1 calc R U . . .
C67 C 0.4879(12) 0.5685(7) 0.1093(8) 0.073(3) Uani 1 1 d . U . . .
H67 H 0.515025 0.614097 0.114240 0.087 Uiso 1 1 calc R U . . .
C68 C 0.4206(11) 0.5724(7) 0.0686(7) 0.058(3) Uani 1 1 d . U . . .
C1A C 0.2299(10) 0.9431(7) 0.4877(8) 0.061(3) Uani 1 1 d . U . B 1
C2A C 0.2967(10) 0.9387(7) 0.5257(7) 0.058(3) Uani 1 1 d . U . B 1
H2A H 0.271327 0.938403 0.573050 0.069 Uiso 1 1 calc R U . B 1
C3A C 0.3995(10) 0.9348(6) 0.4969(6) 0.049(3) Uani 1 1 d . U . B 1
H3A H 0.443688 0.931576 0.524593 0.059 Uiso 1 1 calc R U . B 1
C4A C 0.4393(9) 0.9354(6) 0.4279(6) 0.045(2) Uani 1 1 d . U . B 1
C5A C 0.3705(10) 0.9382(6) 0.3904(6) 0.050(3) Uani 1 1 d . U . B 1
H5A H 0.394121 0.937378 0.343348 0.060 Uiso 1 1 calc R U . B 1
C6A C 0.2698(11) 0.9422(7) 0.4210(7) 0.061(3) Uani 1 1 d . U . B 1
H6A H 0.224832 0.944365 0.393908 0.073 Uiso 1 1 calc R U . B 1
C7A C 0.1196(11) 0.9458(11) 0.5207(11) 0.103(6) Uani 1 1 d . U . B 1
H7AA H 0.089583 0.979789 0.488119 0.155 Uiso 1 1 calc R U . B 1
H7AB H 0.108920 0.965381 0.561648 0.155 Uiso 1 1 calc R U . B 1
H7AC H 0.087356 0.893967 0.534126 0.155 Uiso 1 1 calc R U . B 1
C8A C 0.5493(10) 0.9335(8) 0.3949(7) 0.068(3) Uani 1 1 d . U . B 1
H8AA H 0.562308 0.888852 0.375346 0.102 Uiso 1 1 calc R U . B 1
H8AB H 0.585467 0.929647 0.429305 0.102 Uiso 1 1 calc R U . B 1
H8AC H 0.573224 0.980602 0.358141 0.102 Uiso 1 1 calc R U . B 1
C1C C 0.542(3) 0.6985(17) 0.2641(16) 0.191(13) Uani 0.5 1 d DG U P C 3
C2C C 0.578(2) 0.6252(17) 0.2720(16) 0.189(14) Uani 0.5 1 d DG U P C 3
H2C H 0.616881 0.609110 0.232737 0.227 Uiso 0.5 1 calc R U P C 3
C3C C 0.558(2) 0.5754(15) 0.3372(17) 0.180(13) Uani 0.5 1 d DG U P C 3
H3C H 0.582392 0.525242 0.342559 0.215 Uiso 0.5 1 calc R U P C 3
C4C C 0.501(2) 0.5989(17) 0.3946(16) 0.166(12) Uani 0.5 1 d DG U P C 3
C5C C 0.4644(19) 0.6722(17) 0.3867(16) 0.161(12) Uani 0.5 1 d G U P C 3
H5C H 0.425503 0.688244 0.425976 0.193 Uiso 0.5 1 calc R U P C 3
C6C C 0.485(2) 0.7220(15) 0.3215(18) 0.163(12) Uani 0.5 1 d DG U P C 3
H6C H 0.459990 0.772113 0.316153 0.196 Uiso 0.5 1 calc R U P C 3
C7C C 0.494(3) 0.545(2) 0.4644(17) 0.157(13) Uani 0.5 1 d D U P C 3
H7CA H 0.551667 0.512648 0.460138 0.235 Uiso 0.5 1 calc R U P C 3
H7CB H 0.430440 0.513276 0.481187 0.235 Uiso 0.5 1 calc R U P C 3
H7CC H 0.494453 0.575900 0.497011 0.235 Uiso 0.5 1 calc R U P C 3
C8C C 0.555(3) 0.748(2) 0.1933(17) 0.157(14) Uani 0.5 1 d D U P C 3
H8C1 H 0.626052 0.749862 0.165695 0.235 Uiso 0.5 1 calc R U P C 3
H8C2 H 0.535613 0.800287 0.196068 0.235 Uiso 0.5 1 calc R U P C 3
H8C3 H 0.511623 0.727040 0.171739 0.235 Uiso 0.5 1 calc R U P C 3
C1B C 0.0743(11) 0.4709(10) 0.2729(10) 0.075(6) Uani 0.5 1 d DG U P D 1
C2B C 0.0625(11) 0.5326(12) 0.3028(11) 0.103(7) Uani 0.5 1 d G U P D 1
H2B H -0.003399 0.544612 0.326514 0.123 Uiso 0.5 1 calc R U P D 1
C3B C 0.1472(14) 0.5766(10) 0.2979(11) 0.096(7) Uani 0.5 1 d DG U P D 1
H3B H 0.139126 0.618783 0.318307 0.115 Uiso 0.5 1 calc R U P D 1
C4B C 0.2436(12) 0.5590(10) 0.2631(10) 0.077(6) Uani 0.5 1 d DG U P D 1
C5B C 0.2554(10) 0.4973(9) 0.2332(8) 0.061(5) Uani 0.5 1 d G U P D 1
H5B H 0.321331 0.485259 0.209489 0.073 Uiso 0.5 1 calc R U P D 1
C6B C 0.1708(13) 0.4532(8) 0.2381(9) 0.069(6) Uani 0.5 1 d DG U P D 1
H6B H 0.178808 0.411087 0.217696 0.082 Uiso 0.5 1 calc R U P D 1
C7B C -0.0143(18) 0.418(2) 0.284(2) 0.124(11) Uani 0.5 1 d D U P D 1
H7BA H -0.058157 0.409809 0.331461 0.186 Uiso 0.5 1 calc R U P D 1
H7BB H 0.009830 0.368887 0.275447 0.186 Uiso 0.5 1 calc R U P D 1
H7BC H -0.052787 0.441154 0.252109 0.186 Uiso 0.5 1 calc R U P D 1
C8B C 0.3323(18) 0.612(2) 0.254(2) 0.123(11) Uani 0.5 1 d D U P D 1
H8B1 H 0.337201 0.656623 0.215348 0.185 Uiso 0.5 1 calc R U P D 1
H8B2 H 0.395069 0.584657 0.245559 0.185 Uiso 0.5 1 calc R U P D 1
H8B3 H 0.322374 0.629451 0.296371 0.185 Uiso 0.5 1 calc R U P D 1
C1G C -0.091(3) 0.808(2) 0.757(2) 0.099(6) Uani 0.310(12) 1 d DG U P E 1
C2G C -0.153(2) 0.762(2) 0.818(2) 0.102(7) Uani 0.310(12) 1 d G U P E 1
H2G H -0.222909 0.772028 0.833704 0.123 Uiso 0.310(12) 1 calc R U P E 1
C3G C -0.113(3) 0.702(2) 0.8564(19) 0.111(9) Uani 0.310(12) 1 d G U P E 1
H3G H -0.155851 0.670221 0.898241 0.133 Uiso 0.310(12) 1 calc R U P E 1
C4G C -0.011(3) 0.687(2) 0.833(2) 0.116(8) Uani 0.310(12) 1 d DG U P E 1
C5G C 0.051(2) 0.734(3) 0.772(2) 0.118(8) Uani 0.310(12) 1 d G U P E 1
H5G H 0.120934 0.723784 0.756605 0.142 Uiso 0.310(12) 1 calc R U P E 1
C6G C 0.011(3) 0.794(2) 0.734(2) 0.106(6) Uani 0.310(12) 1 d G U P E 1
H6G H 0.053877 0.825592 0.692066 0.128 Uiso 0.310(12) 1 calc R U P E 1
C7G C -0.130(5) 0.877(3) 0.717(3) 0.101(10) Uani 0.310(12) 1 d D U P E 1
H7GA H -0.107569 0.878336 0.667826 0.152 Uiso 0.310(12) 1 calc R U P E 1
H7GB H -0.104270 0.924158 0.723492 0.152 Uiso 0.310(12) 1 calc R U P E 1
H7GC H -0.204628 0.874226 0.733250 0.152 Uiso 0.310(12) 1 calc R U P E 1
C8G C 0.018(5) 0.615(3) 0.877(3) 0.130(18) Uani 0.310(12) 1 d D U P E 1
H8GA H 0.080283 0.596968 0.849243 0.194 Uiso 0.310(12) 1 calc R U P E 1
H8GB H -0.036655 0.575312 0.891784 0.194 Uiso 0.310(12) 1 calc R U P E 1
H8GC H 0.030939 0.626216 0.917111 0.194 Uiso 0.310(12) 1 calc R U P E 1
C1D C 0.0015(11) 0.7560(10) 0.7474(11) 0.113(6) Uani 0.690(12) 1 d DG U P E 2
C2D C 0.0193(10) 0.8237(10) 0.6953(9) 0.099(5) Uani 0.690(12) 1 d G U P E 2
H2D H 0.084555 0.835923 0.662503 0.119 Uiso 0.690(12) 1 calc R U P E 2
C3D C -0.0582(13) 0.8736(8) 0.6913(8) 0.088(5) Uani 0.690(12) 1 d G U P E 2
H3D H -0.046042 0.919836 0.655704 0.106 Uiso 0.690(12) 1 calc R U P E 2
C4D C -0.1537(11) 0.8557(9) 0.7394(10) 0.080(5) Uani 0.690(12) 1 d G U P E 2
C5D C -0.1715(10) 0.7881(9) 0.7915(8) 0.085(5) Uani 0.690(12) 1 d G U P E 2
H5D H -0.236704 0.775858 0.824306 0.101 Uiso 0.690(12) 1 calc R U P E 2
C6D C -0.0939(13) 0.7382(8) 0.7955(9) 0.109(5) Uani 0.690(12) 1 d G U P E 2
H6D H -0.106108 0.691944 0.831106 0.131 Uiso 0.690(12) 1 calc R U P E 2
C7D C -0.235(2) 0.9099(14) 0.7330(15) 0.101(7) Uani 0.690(12) 1 d . U P E 2
H7DA H -0.301470 0.882016 0.754834 0.152 Uiso 0.690(12) 1 calc R U P E 2
H7DB H -0.227331 0.932889 0.684127 0.152 Uiso 0.690(12) 1 calc R U P E 2
H7DC H -0.230012 0.950447 0.755669 0.152 Uiso 0.690(12) 1 calc R U P E 2
C8D C 0.081(2) 0.6985(19) 0.752(2) 0.165(11) Uani 0.690(12) 1 d D U P E 2
H8D1 H 0.115972 0.691928 0.706249 0.248 Uiso 0.690(12) 1 calc R U P E 2
H8D2 H 0.048924 0.649182 0.782535 0.248 Uiso 0.690(12) 1 calc R U P E 2
H8D3 H 0.130396 0.716940 0.771050 0.248 Uiso 0.690(12) 1 calc R U P E 2
C1E C 1.0210(11) 1.0320(11) 0.1421(8) 0.071(5) Uani 0.5 1 d G U P F 5
H1E H 1.065565 1.015937 0.169250 0.086 Uiso 0.5 1 calc R U P F 5
C2E C 0.9951(14) 1.1082(10) 0.1282(9) 0.082(6) Uani 0.5 1 d DG U P F 5
H2E H 1.021936 1.144123 0.145853 0.099 Uiso 0.5 1 calc R U P F 5
C3E C 0.9299(14) 1.1318(8) 0.0885(10) 0.084(6) Uani 0.5 1 d DG U P F 5
C4E C 0.8905(12) 1.0792(11) 0.0627(8) 0.072(5) Uani 0.5 1 d G U P F 5
H4E H 0.845971 1.095305 0.035562 0.087 Uiso 0.5 1 calc R U P F 5
C5E C 0.9165(12) 1.0030(10) 0.0766(8) 0.064(5) Uani 0.5 1 d DG U P F 5
H5E H 0.889600 0.967119 0.058958 0.077 Uiso 0.5 1 calc R U P F 5
C6E C 0.9817(13) 0.9795(8) 0.1163(8) 0.067(5) Uani 0.5 1 d DG U P F 5
C7E C 1.015(3) 0.9001(15) 0.130(2) 0.133(11) Uani 0.5 1 d D U P F 5
H7EA H 1.065704 0.896443 0.154793 0.199 Uiso 0.5 1 calc R U P F 5
H7EB H 1.045381 0.886700 0.086005 0.199 Uiso 0.5 1 calc R U P F 5
H7EC H 0.956668 0.864644 0.157618 0.199 Uiso 0.5 1 calc R U P F 5
C8E C 0.891(3) 1.2078(16) 0.071(2) 0.159(13) Uani 0.5 1 d D U P F 5
H8EA H 0.854907 1.222363 0.113551 0.239 Uiso 0.5 1 calc R U P F 5
H8EB H 0.844393 1.206887 0.043980 0.239 Uiso 0.5 1 calc R U P F 5
H8EC H 0.947797 1.245305 0.044231 0.239 Uiso 0.5 1 calc R U P F 5


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
N2 C31 1.308(14) . ?
N2 C32 1.365(13) . ?
N2 Zn2 2.084(10) . ?
O2 C26 1.378(12) . ?
O2 C25 1.433(14) . ?
C2 C7 1.413(15) . ?
C2 C3 1.42(2) . ?
C2 C1 1.42(2) . ?
N1 C1 1.311(18) . ?
N1 C9 1.360(14) . ?
N1 Zn1 2.047(12) . ?
C1 H1 0.9500 . ?
Cl1 Zn1 2.215(3) . ?
Zn1 N4 2.051(10) . ?
Zn1 Cl2 2.212(4) . ?
Cl3 Zn2 2.206(3) . ?
O4 C60 1.356(14) . ?
O4 C59 1.448(13) . ?
Cl4 Zn2 2.194(3) . ?
O3 C40 1.364(15) . ?
O3 C44 1.433(15) . ?
N3 C35 1.324(13) . ?
N3 C43 1.361(14) . ?
N3 Zn2 2.053(9) . ?
N4 C65 1.324(16) . ?
N4 C66 1.366(16) . ?
O1 C6 1.375(13) . ?
O1 C10 1.438(15) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.439(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.347(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(18) . ?
C7 C8 1.401(18) . ?
C8 C9 1.377(18) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.528(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C24 1.339(19) . ?
C11 C12 1.40(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.340(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.427(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(17) . ?
C14 C23 1.430(15) . ?
C15 C16 1.398(18) . ?
C16 C17 1.43(2) . ?
C16 C21 1.450(17) . ?
C17 C18 1.34(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.45(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.33(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.41(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(17) . ?
C22 C23 1.395(16) . ?
C22 C25 1.506(15) . ?
C23 C24 1.401(17) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.358(15) . ?
C26 C34 1.395(16) . ?
C27 C28 1.415(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.332(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.414(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.411(16) . ?
C30 C34 1.421(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.330(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.430(15) . ?
C33 H33 0.9500 . ?
C35 C36 1.399(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(15) . ?
C36 C41 1.427(16) . ?
C37 C38 1.334(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.411(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.319(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.417(17) . ?
C41 C42 1.420(15) . ?
C42 C43 1.364(15) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.508(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C58 1.375(19) . ?
C45 C46 1.404(17) . ?
C46 C47 1.425(19) . ?
C46 C51 1.462(16) . ?
C47 C48 1.34(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.40(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.35(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.429(18) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(18) . ?
C52 C53 1.404(18) . ?
C52 C59 1.502(17) . ?
C53 C54 1.41(2) . ?
C53 C58 1.431(19) . ?
C54 C55 1.31(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.37(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.38(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.45(2) . ?
C57 H57 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C1F C8F 1.464(19) . ?
C2F C3F 1.3900 . ?
C2F H2F 0.9500 . ?
C3F C4F 1.3900 . ?
C3F H3F 0.9500 . ?
C4F C5F 1.3900 . ?
C4F C7F 1.500(19) . ?
C5F C6F 1.3900 . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C7F H7FA 0.9800 . ?
C7F H7FB 0.9800 . ?
C7F H7FC 0.9800 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C60 C61 1.354(17) . ?
C60 C68 1.434(16) . ?
C61 C62 1.437(19) . ?
C61 H61 0.9500 . ?
C62 C63 1.37(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.408(18) . ?
C63 H63 0.9500 . ?
C64 C68 1.391(16) . ?
C64 C65 1.403(17) . ?
C65 H65 0.9500 . ?
C66 C67 1.350(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.426(18) . ?
C67 H67 0.9500 . ?
C1A C6A 1.351(19) . ?
C1A C2A 1.375(18) . ?
C1A C7A 1.48(2) . ?
C2A C3A 1.377(17) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.389(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(16) . ?
C4A C8A 1.476(18) . ?
C5A C6A 1.358(18) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C C8C 1.493(11) . ?
C2C C3C 1.3900 . ?
C2C H2C 0.9500 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9500 . ?
C4C C5C 1.3900 . ?
C4C C7C 1.517(18) . ?
C5C C6C 1.3900 . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C C7C 1.97(7) 2_666 ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C7B 1.490(17) . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B C8B 1.508(16) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C1G C7G 1.50(2) . ?
C2G C3G 1.3900 . ?
C2G H2G 0.9500 . ?
C3G C4G 1.3900 . ?
C3G H3G 0.9500 . ?
C4G C5G 1.3900 . ?
C4G C8G 1.51(2) . ?
C5G C6G 1.3900 . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C7G H7GA 0.9800 . ?
C7G H7GB 0.9800 . ?
C7G H7GC 0.9800 . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C8D 1.501(18) . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D C7D 1.48(3) . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E H1E 0.9500 . ?
C2E C3E 1.3900 . ?
C2E H2E 0.9500 . ?
C3E C4E 1.3900 . ?
C3E C8E 1.459(17) . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3900 . ?
C5E H5E 0.9500 . ?
C6E C7E 1.476(17) . ?
C7E H7EA 0.9800 . ?
C7E H7EB 0.9800 . ?
C7E H7EC 0.9800 . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?

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
C31 N2 C32 121.3(11) . . ?
C31 N2 Zn2 119.8(8) . . ?
C32 N2 Zn2 118.5(8) . . ?
C26 O2 C25 117.5(8) . . ?
C7 C2 C3 119.1(13) . . ?
C7 C2 C1 118.8(13) . . ?
C3 C2 C1 122.1(11) . . ?
C1 N1 C9 119.3(12) . . ?
C1 N1 Zn1 119.7(8) . . ?
C9 N1 Zn1 120.5(10) . . ?
N1 C1 C2 122.8(11) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N1 Zn1 N4 96.0(4) . . ?
N1 Zn1 Cl2 111.6(3) . . ?
N4 Zn1 Cl2 107.1(4) . . ?
N1 Zn1 Cl1 109.2(3) . . ?
N4 Zn1 Cl1 109.1(3) . . ?
Cl2 Zn1 Cl1 120.93(14) . . ?
C60 O4 C59 117.9(9) . . ?
C40 O3 C44 117.9(9) . . ?
C35 N3 C43 118.4(10) . . ?
C35 N3 Zn2 122.2(8) . . ?
C43 N3 Zn2 118.2(7) . . ?
C65 N4 C66 118.5(11) . . ?
C65 N4 Zn1 122.0(9) . . ?
C66 N4 Zn1 119.3(8) . . ?
C6 O1 C10 116.3(10) . . ?
N3 Zn2 N2 94.4(4) . . ?
N3 Zn2 Cl4 108.7(3) . . ?
N2 Zn2 Cl4 110.6(3) . . ?
N3 Zn2 Cl3 106.0(3) . . ?
N2 Zn2 Cl3 109.4(3) . . ?
Cl4 Zn2 Cl3 123.73(14) . . ?
C4 C3 C2 119.2(12) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.5(13) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 118.8(13) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 O1 124.7(12) . . ?
C5 C6 C7 121.4(11) . . ?
O1 C6 C7 113.8(11) . . ?
C8 C7 C6 123.7(10) . . ?
C8 C7 C2 116.3(12) . . ?
C6 C7 C2 119.9(12) . . ?
C9 C8 C7 121.4(10) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N1 C9 C8 121.4(13) . . ?
N1 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
O1 C10 C15 108.0(10) . . ?
O1 C10 H10A 110.1 . . ?
C15 C10 H10A 110.1 . . ?
O1 C10 H10B 110.1 . . ?
C15 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C24 C11 C12 122.4(14) . . ?
C24 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 118.7(13) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.7(12) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 121.5(10) . . ?
C15 C14 C23 120.2(11) . . ?
C13 C14 C23 118.3(11) . . ?
C14 C15 C16 120.7(11) . . ?
C14 C15 C10 119.1(11) . . ?
C16 C15 C10 120.1(11) . . ?
C15 C16 C17 123.4(12) . . ?
C15 C16 C21 119.1(12) . . ?
C17 C16 C21 117.4(13) . . ?
C18 C17 C16 123.0(15) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C19 118.6(16) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 119.7(17) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 124.2(16) . . ?
C19 C20 H20 117.9 . . ?
C21 C20 H20 117.9 . . ?
C22 C21 C20 123.6(12) . . ?
C22 C21 C16 119.5(12) . . ?
C20 C21 C16 116.9(13) . . ?
C21 C22 C23 120.6(10) . . ?
C21 C22 C25 119.0(11) . . ?
C23 C22 C25 120.3(10) . . ?
C22 C23 C24 122.5(10) . . ?
C22 C23 C14 119.7(10) . . ?
C24 C23 C14 117.8(11) . . ?
C11 C24 C23 121.1(12) . . ?
C11 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O2 C25 C22 105.9(9) . . ?
O2 C25 H25A 110.6 . . ?
C22 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
C22 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C27 C26 O2 125.3(11) . . ?
C27 C26 C34 120.2(10) . . ?
O2 C26 C34 114.4(9) . . ?
C26 C27 C28 119.0(12) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 122.5(11) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 119.9(10) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 122.4(10) . . ?
C31 C30 C34 119.5(10) . . ?
C29 C30 C34 118.0(11) . . ?
N2 C31 C30 121.1(10) . . ?
N2 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 N2 120.8(11) . . ?
C33 C32 H32 119.6 . . ?
N2 C32 H32 119.6 . . ?
C32 C33 C34 122.1(10) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C26 C34 C30 120.3(10) . . ?
C26 C34 C33 124.5(9) . . ?
C30 C34 C33 115.2(11) . . ?
N3 C35 C36 124.0(10) . . ?
N3 C35 H35 118.0 . . ?
C36 C35 H35 118.0 . . ?
C35 C36 C37 123.1(11) . . ?
C35 C36 C41 117.6(10) . . ?
C37 C36 C41 119.2(11) . . ?
C38 C37 C36 119.4(12) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 121.3(11) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 121.6(12) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 O3 127.8(12) . . ?
C39 C40 C41 119.6(12) . . ?
O3 C40 C41 112.6(10) . . ?
C40 C41 C42 124.0(11) . . ?
C40 C41 C36 118.8(10) . . ?
C42 C41 C36 117.2(10) . . ?
C43 C42 C41 119.9(10) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
N3 C43 C42 122.6(10) . . ?
N3 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
O3 C44 C45 105.8(9) . . ?
O3 C44 H44A 110.6 . . ?
C45 C44 H44A 110.6 . . ?
O3 C44 H44B 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
C58 C45 C46 120.0(12) . . ?
C58 C45 C44 124.5(13) . . ?
C46 C45 C44 115.5(13) . . ?
C45 C46 C47 123.1(12) . . ?
C45 C46 C51 119.8(12) . . ?
C47 C46 C51 117.1(12) . . ?
C48 C47 C46 122.3(13) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C49 120.6(16) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 121.1(15) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 121.3(13) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 124.1(11) . . ?
C52 C51 C46 118.3(12) . . ?
C50 C51 C46 117.7(12) . . ?
C51 C52 C53 121.8(12) . . ?
C51 C52 C59 118.7(12) . . ?
C53 C52 C59 119.5(12) . . ?
C52 C53 C54 123.7(14) . . ?
C52 C53 C58 118.4(13) . . ?
C54 C53 C58 117.9(14) . . ?
C55 C54 C53 121.9(18) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C54 C55 C56 123(2) . . ?
C54 C55 H55 118.6 . . ?
C56 C55 H55 118.6 . . ?
C55 C56 C57 119.9(18) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 119.3(18) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C45 C58 C53 121.5(13) . . ?
C45 C58 C57 120.3(14) . . ?
C53 C58 C57 118.1(15) . . ?
O4 C59 C52 107.8(9) . . ?
O4 C59 H59A 110.1 . . ?
C52 C59 H59A 110.1 . . ?
O4 C59 H59B 110.1 . . ?
C52 C59 H59B 110.1 . . ?
H59A C59 H59B 108.5 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F C8F 123(2) . . ?
C6F C1F C8F 117(2) . . ?
C1F C2F C3F 120.0 . . ?
C1F C2F H2F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C3F C4F C7F 120.3(19) . . ?
C5F C4F C7F 119.4(19) . . ?
C4F C5F C6F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C4F C7F H7FA 109.5 . . ?
C4F C7F H7FB 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
C4F C7F H7FC 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
C1F C8F H8FA 109.5 . . ?
C1F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
C1F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
C61 C60 O4 125.9(11) . . ?
C61 C60 C68 120.2(12) . . ?
O4 C60 C68 113.9(10) . . ?
C60 C61 C62 119.3(12) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C63 C62 C61 121.4(13) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.2(12) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C68 C64 C65 118.4(11) . . ?
C68 C64 C63 120.2(11) . . ?
C65 C64 C63 121.4(11) . . ?
N4 C65 C64 122.8(11) . . ?
N4 C65 H65 118.6 . . ?
C64 C65 H65 118.6 . . ?
C67 C66 N4 123.1(12) . . ?
C67 C66 H66 118.5 . . ?
N4 C66 H66 118.5 . . ?
C66 C67 C68 118.8(12) . . ?
C66 C67 H67 120.6 . . ?
C68 C67 H67 120.6 . . ?
C64 C68 C67 118.3(11) . . ?
C64 C68 C60 119.9(11) . . ?
C67 C68 C60 121.7(11) . . ?
C6A C1A C2A 116.8(13) . . ?
C6A C1A C7A 123.0(14) . . ?
C2A C1A C7A 120.1(14) . . ?
C1A C2A C3A 121.5(12) . . ?
C1A C2A H2A 119.2 . . ?
C3A C2A H2A 119.2 . . ?
C2A C3A C4A 120.8(11) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C3A C4A C5A 116.9(12) . . ?
C3A C4A C8A 122.2(11) . . ?
C5A C4A C8A 120.9(11) . . ?
C6A C5A C4A 120.2(12) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C1A C6A C5A 123.6(12) . . ?
C1A C6A H6A 118.2 . . ?
C5A C6A H6A 118.2 . . ?
C1A C7A H7AA 109.5 . . ?
C1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C C8C 119.2(11) . . ?
C6C C1C C8C 120.4(11) . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C C7C 122.8(16) . . ?
C3C C4C C7C 116.6(16) . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C4C C7C C7C 161(3) . 2_666 ?
C4C C7C H7CA 109.5 . . ?
C7C C7C H7CA 55.1 2_666 . ?
C4C C7C H7CB 109.5 . . ?
C7C C7C H7CB 71.0 2_666 . ?
H7CA C7C H7CB 109.5 . . ?
C4C C7C H7CC 109.5 . . ?
C7C C7C H7CC 87.2 2_666 . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C1C C8C H8C1 109.5 . . ?
C1C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C1C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C7B 120.6(15) . . ?
C6B C1B C7B 119.1(14) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C8B 118.1(13) . . ?
C5B C4B C8B 121.8(14) . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C1B C7B H7BA 109.5 . . ?
C1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8B1 109.5 . . ?
C4B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C4B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G C7G 121(4) . . ?
C6G C1G C7G 119(4) . . ?
C1G C2G C3G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C5G C4G C8G 126(4) . . ?
C3G C4G C8G 114(4) . . ?
C4G C5G C6G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C1G C6G H6G 120.0 . . ?
C1G C7G H7GA 109.5 . . ?
C1G C7G H7GB 109.5 . . ?
H7GA C7G H7GB 109.5 . . ?
C1G C7G H7GC 109.5 . . ?
H7GA C7G H7GC 109.5 . . ?
H7GB C7G H7GC 109.5 . . ?
C4G C8G H8GA 109.5 . . ?
C4G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
C4G C8G H8GC 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C8D 122.1(19) . . ?
C6D C1D C8D 117.8(19) . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D C7D 121.5(16) . . ?
C3D C4D C7D 118.5(16) . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C4D C7D H7DA 109.5 . . ?
C4D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C4D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
C1D C8D H8D1 109.5 . . ?
C1D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C1D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E H1E 120.0 . . ?
C6E C1E H1E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E C8E 112.3(18) . . ?
C2E C3E C8E 127.7(18) . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E C7E 122.0(16) . . ?
C1E C6E C7E 117.9(17) . . ?
C6E C7E H7EA 109.5 . . ?
C6E C7E H7EB 109.5 . . ?
H7EA C7E H7EB 109.5 . . ?
C6E C7E H7EC 109.5 . . ?
H7EA C7E H7EC 109.5 . . ?
H7EB C7E H7EC 109.5 . . ?
C3E C8E H8EA 109.5 . . ?
C3E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C3E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?

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
C9 N1 C1 C2 1.5(17) . . . . ?
Zn1 N1 C1 C2 -170.7(8) . . . . ?
C7 C2 C1 N1 -0.5(17) . . . . ?
C3 C2 C1 N1 179.5(11) . . . . ?
C7 C2 C3 C4 0.1(17) . . . . ?
C1 C2 C3 C4 -179.9(11) . . . . ?
C2 C3 C4 C5 -0.6(18) . . . . ?
C3 C4 C5 C6 1.1(17) . . . . ?
C4 C5 C6 O1 179.4(10) . . . . ?
C4 C5 C6 C7 -1.1(17) . . . . ?
C10 O1 C6 C5 -7.2(15) . . . . ?
C10 O1 C6 C7 173.3(9) . . . . ?
C5 C6 C7 C8 -178.9(10) . . . . ?
O1 C6 C7 C8 0.7(15) . . . . ?
C5 C6 C7 C2 0.6(16) . . . . ?
O1 C6 C7 C2 -179.8(9) . . . . ?
C3 C2 C7 C8 179.4(10) . . . . ?
C1 C2 C7 C8 -0.6(15) . . . . ?
C3 C2 C7 C6 -0.1(16) . . . . ?
C1 C2 C7 C6 179.9(10) . . . . ?
C6 C7 C8 C9 -179.9(10) . . . . ?
C2 C7 C8 C9 0.6(15) . . . . ?
C1 N1 C9 C8 -1.5(16) . . . . ?
Zn1 N1 C9 C8 170.7(8) . . . . ?
C7 C8 C9 N1 0.4(16) . . . . ?
C6 O1 C10 C15 -175.6(9) . . . . ?
C24 C11 C12 C13 -2(3) . . . . ?
C11 C12 C13 C14 4(3) . . . . ?
C12 C13 C14 C15 176.5(15) . . . . ?
C12 C13 C14 C23 -3(2) . . . . ?
C13 C14 C15 C16 176.8(15) . . . . ?
C23 C14 C15 C16 -4(2) . . . . ?
C13 C14 C15 C10 -1.4(19) . . . . ?
C23 C14 C15 C10 178.3(11) . . . . ?
O1 C10 C15 C14 77.0(14) . . . . ?
O1 C10 C15 C16 -101.2(16) . . . . ?
C14 C15 C16 C17 -177.0(19) . . . . ?
C10 C15 C16 C17 1(3) . . . . ?
C14 C15 C16 C21 1(3) . . . . ?
C10 C15 C16 C21 179.0(15) . . . . ?
C15 C16 C17 C18 -176(3) . . . . ?
C21 C16 C17 C18 6(4) . . . . ?
C16 C17 C18 C19 -5(5) . . . . ?
C17 C18 C19 C20 2(5) . . . . ?
C18 C19 C20 C21 2(5) . . . . ?
C19 C20 C21 C22 176(3) . . . . ?
C19 C20 C21 C16 -1(4) . . . . ?
C15 C16 C21 C22 2(3) . . . . ?
C17 C16 C21 C22 -179.6(19) . . . . ?
C15 C16 C21 C20 180(2) . . . . ?
C17 C16 C21 C20 -2(3) . . . . ?
C20 C21 C22 C23 -179.9(19) . . . . ?
C16 C21 C22 C23 -3(2) . . . . ?
C20 C21 C22 C25 4(3) . . . . ?
C16 C21 C22 C25 -179.2(15) . . . . ?
C21 C22 C23 C24 -178.2(15) . . . . ?
C25 C22 C23 C24 -1.9(19) . . . . ?
C21 C22 C23 C14 0(2) . . . . ?
C25 C22 C23 C14 176.4(11) . . . . ?
C15 C14 C23 C22 3.1(18) . . . . ?
C13 C14 C23 C22 -177.3(12) . . . . ?
C15 C14 C23 C24 -178.5(13) . . . . ?
C13 C14 C23 C24 1.1(18) . . . . ?
C12 C11 C24 C23 0(3) . . . . ?
C22 C23 C24 C11 178.6(15) . . . . ?
C14 C23 C24 C11 0(2) . . . . ?
C26 O2 C25 C22 -178.9(9) . . . . ?
C21 C22 C25 O2 95.2(15) . . . . ?
C23 C22 C25 O2 -81.1(13) . . . . ?
C25 O2 C26 C27 10.3(15) . . . . ?
C25 O2 C26 C34 -172.8(9) . . . . ?
O2 C26 C27 C28 178.4(9) . . . . ?
C34 C26 C27 C28 1.7(15) . . . . ?
C26 C27 C28 C29 0.9(15) . . . . ?
C27 C28 C29 C30 -1.8(15) . . . . ?
C28 C29 C30 C31 179.8(10) . . . . ?
C28 C29 C30 C34 0.0(14) . . . . ?
C32 N2 C31 C30 -1.4(15) . . . . ?
Zn2 N2 C31 C30 170.3(7) . . . . ?
C29 C30 C31 N2 -179.6(9) . . . . ?
C34 C30 C31 N2 0.2(14) . . . . ?
C31 N2 C32 C33 2.3(15) . . . . ?
Zn2 N2 C32 C33 -169.5(8) . . . . ?
N2 C32 C33 C34 -2.0(16) . . . . ?
C27 C26 C34 C30 -3.5(15) . . . . ?
O2 C26 C34 C30 179.5(8) . . . . ?
C27 C26 C34 C33 179.5(9) . . . . ?
O2 C26 C34 C33 2.4(14) . . . . ?
C31 C30 C34 C26 -177.2(9) . . . . ?
C29 C30 C34 C26 2.6(13) . . . . ?
C31 C30 C34 C33 0.1(13) . . . . ?
C29 C30 C34 C33 179.9(9) . . . . ?
C32 C33 C34 C26 178.0(10) . . . . ?
C32 C33 C34 C30 0.8(14) . . . . ?
C43 N3 C35 C36 1.9(17) . . . . ?
Zn2 N3 C35 C36 -165.6(9) . . . . ?
N3 C35 C36 C37 178.9(12) . . . . ?
N3 C35 C36 C41 1.7(18) . . . . ?
C35 C36 C37 C38 -175.9(12) . . . . ?
C41 C36 C37 C38 1.2(19) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C39 C40 O3 179.8(13) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C44 O3 C40 C39 5(2) . . . . ?
C44 O3 C40 C41 -173.6(12) . . . . ?
C39 C40 C41 C42 -177.7(13) . . . . ?
O3 C40 C41 C42 1.4(19) . . . . ?
C39 C40 C41 C36 3(2) . . . . ?
O3 C40 C41 C36 -178.0(11) . . . . ?
C35 C36 C41 C40 174.4(11) . . . . ?
C37 C36 C41 C40 -2.9(18) . . . . ?
C35 C36 C41 C42 -5.1(17) . . . . ?
C37 C36 C41 C42 177.7(11) . . . . ?
C40 C41 C42 C43 -174.3(12) . . . . ?
C36 C41 C42 C43 5.1(18) . . . . ?
C35 N3 C43 C42 -1.9(18) . . . . ?
Zn2 N3 C43 C42 166.0(9) . . . . ?
C41 C42 C43 N3 -1.7(19) . . . . ?
C40 O3 C44 C45 171.7(11) . . . . ?
O3 C44 C45 C58 96.9(14) . . . . ?
O3 C44 C45 C46 -80.5(13) . . . . ?
C58 C45 C46 C47 -174.6(11) . . . . ?
C44 C45 C46 C47 2.8(15) . . . . ?
C58 C45 C46 C51 4.3(15) . . . . ?
C44 C45 C46 C51 -178.3(9) . . . . ?
C45 C46 C47 C48 179.4(12) . . . . ?
C51 C46 C47 C48 0.5(18) . . . . ?
C46 C47 C48 C49 -1(2) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
C49 C50 C51 C52 -177.9(12) . . . . ?
C49 C50 C51 C46 0.7(17) . . . . ?
C45 C46 C51 C52 -0.5(14) . . . . ?
C47 C46 C51 C52 178.5(10) . . . . ?
C45 C46 C51 C50 -179.2(10) . . . . ?
C47 C46 C51 C50 -0.2(14) . . . . ?
C50 C51 C52 C53 173.8(11) . . . . ?
C46 C51 C52 C53 -4.7(15) . . . . ?
C50 C51 C52 C59 -3.3(16) . . . . ?
C46 C51 C52 C59 178.1(9) . . . . ?
C51 C52 C53 C54 -172.4(12) . . . . ?
C59 C52 C53 C54 4.8(17) . . . . ?
C51 C52 C53 C58 6.1(16) . . . . ?
C59 C52 C53 C58 -176.8(10) . . . . ?
C52 C53 C54 C55 179.4(15) . . . . ?
C58 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C56 -1(3) . . . . ?
C54 C55 C56 C57 0(3) . . . . ?
C55 C56 C57 C58 1(3) . . . . ?
C46 C45 C58 C53 -3.0(17) . . . . ?
C44 C45 C58 C53 179.8(10) . . . . ?
C46 C45 C58 C57 173.9(11) . . . . ?
C44 C45 C58 C57 -3.3(18) . . . . ?
C52 C53 C58 C45 -2.1(17) . . . . ?
C54 C53 C58 C45 176.4(12) . . . . ?
C52 C53 C58 C57 -179.0(11) . . . . ?
C54 C53 C58 C57 -0.5(18) . . . . ?
C56 C57 C58 C45 -177.2(14) . . . . ?
C56 C57 C58 C53 0(2) . . . . ?
C60 O4 C59 C52 167.6(11) . . . . ?
C51 C52 C59 O4 90.8(12) . . . . ?
C53 C52 C59 O4 -86.5(13) . . . . ?
C6F C1F C2F C3F 0.0 . . . . ?
C8F C1F C2F C3F -177(5) . . . . ?
C1F C2F C3F C4F 0.0 . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C2F C3F C4F C7F 174(4) . . . . ?
C3F C4F C5F C6F 0.0 . . . . ?
C7F C4F C5F C6F -174(4) . . . . ?
C4F C5F C6F C1F 0.0 . . . . ?
C2F C1F C6F C5F 0.0 . . . . ?
C8F C1F C6F C5F 177(4) . . . . ?
C59 O4 C60 C61 2(2) . . . . ?
C59 O4 C60 C68 -173.9(12) . . . . ?
O4 C60 C61 C62 -177.4(14) . . . . ?
C68 C60 C61 C62 -1(2) . . . . ?
C60 C61 C62 C63 1(3) . . . . ?
C61 C62 C63 C64 1(3) . . . . ?
C62 C63 C64 C68 -2(2) . . . . ?
C62 C63 C64 C65 -180.0(15) . . . . ?
C66 N4 C65 C64 -2(2) . . . . ?
Zn1 N4 C65 C64 173.1(11) . . . . ?
C68 C64 C65 N4 0(2) . . . . ?
C63 C64 C65 N4 178.5(15) . . . . ?
C65 N4 C66 C67 2(2) . . . . ?
Zn1 N4 C66 C67 -172.5(13) . . . . ?
N4 C66 C67 C68 -1(3) . . . . ?
C65 C64 C68 C67 1(2) . . . . ?
C63 C64 C68 C67 -177.4(14) . . . . ?
C65 C64 C68 C60 179.3(13) . . . . ?
C63 C64 C68 C60 1(2) . . . . ?
C66 C67 C68 C64 0(2) . . . . ?
C66 C67 C68 C60 -178.5(15) . . . . ?
C61 C60 C68 C64 1(2) . . . . ?
O4 C60 C68 C64 177.1(12) . . . . ?
C61 C60 C68 C67 178.9(15) . . . . ?
O4 C60 C68 C67 -5(2) . . . . ?
C6A C1A C2A C3A 1.0(18) . . . . ?
C7A C1A C2A C3A 178.8(12) . . . . ?
C1A C2A C3A C4A 0.3(17) . . . . ?
C2A C3A C4A C5A -1.6(15) . . . . ?
C2A C3A C4A C8A 178.3(11) . . . . ?
C3A C4A C5A C6A 1.7(15) . . . . ?
C8A C4A C5A C6A -178.2(11) . . . . ?
C2A C1A C6A C5A -0.9(18) . . . . ?
C7A C1A C6A C5A -178.7(13) . . . . ?
C4A C5A C6A C1A -0.4(18) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C8C C1C C2C C3C -174(4) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C2C C3C C4C C7C -172(3) . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C7C C4C C5C C6C 172(3) . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C8C C1C C6C C5C 173(4) . . . . ?
C5C C4C C7C C7C 180(10) . . . 2_666 ?
C3C C4C C7C C7C -9(13) . . . 2_666 ?
C6B C1B C2B C3B 0.0 . . . . ?
C7B C1B C2B C3B 173(3) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C8B 175(3) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C8B C4B C5B C6B -175(3) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C7B C1B C6B C5B -174(3) . . . . ?
C6G C1G C2G C3G 0.0 . . . . ?
C7G C1G C2G C3G -176(5) . . . . ?
C1G C2G C3G C4G 0.0 . . . . ?
C2G C3G C4G C5G 0.0 . . . . ?
C2G C3G C4G C8G -174(5) . . . . ?
C3G C4G C5G C6G 0.0 . . . . ?
C8G C4G C5G C6G 173(6) . . . . ?
C4G C5G C6G C1G 0.0 . . . . ?
C2G C1G C6G C5G 0.0 . . . . ?
C7G C1G C6G C5G 176(5) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C8D C1D C2D C3D 177(3) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C2D C3D C4D C7D -179.3(19) . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C7D C4D C5D C6D 179(2) . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C8D C1D C6D C5D -177(3) . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C1E C2E C3E C8E 177(3) . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C8E C3E C4E C5E -178(2) . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
C4E C5E C6E C7E -177(2) . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
C2E C1E C6E C7E 177(2) . . . . ?

_refine_diff_density_max         1.554
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.163

