#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:04:33 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247220
loop_
_publ_author_name
'Kim, Gyeongwoo'
'Han, Jihun'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Single crystals of cyclodimeric zinc(ii) complexes containing
 9,10-bis((isoquinolin-5-yloxy)methyl)anthracene: reversible adsorption of
 target molecules and recognition of CH2I2 in an SCSC mode
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5077
_journal_page_last               5084
_journal_paper_doi               10.1039/D3CE00671A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C88 H88 Cl4 N4 O9 Zn2'
_chemical_formula_weight         1618.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-07-04 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.71(3)
_cell_angle_beta                 102.08(3)
_cell_angle_gamma                104.65(3)
_cell_formula_units_Z            2
_cell_length_a                   11.135(2)
_cell_length_b                   19.665(4)
_cell_length_c                   21.122(4)
_cell_measurement_reflns_used    68101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.521
_cell_measurement_theta_min      0.424
_cell_volume                     4082(2)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.722
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.740
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.722
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37941
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_theta_full        26.359
_diffrn_reflns_theta_max         32.977
_diffrn_reflns_theta_min         1.194
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         19656
_refine_ls_number_restraints     1767
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8850
_reflns_number_total             19656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00671a2.cif
_cod_data_source_block           ZnCl2_original_THF
_cod_depositor_comments
'Adding full bibliography for 7247220--7247223.cif.'
_cod_original_cell_volume        4082.5(17)
_cod_database_code               7247220
_shelx_shelxl_version_number     2019/3
_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'
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
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'
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 . . ?
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 . ?
