#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:23:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571429.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_1571429
loop_
_publ_author_name
'Murphy, Jennifer N.'
'Kobti, Joy-Lynn'
'Dao, Michelle'
'Wear, Darcy'
'Okoko, Michael'
'Pandey, Siyaram'
'Vukotic, V. Nicholas'
_publ_section_title
;
 Therapeutic coordination polymers: tailoring drug release through
 metal-ligand interactions.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7041
_journal_page_last               7050
_journal_paper_doi               10.1039/d4sc00732h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C42 H42 Cl4 N6 O4 Zn'
_chemical_formula_sum            'C42 H42 Cl4 N6 O4 Zn'
_chemical_formula_weight         901.98
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                113.7270(10)
_cell_angle_beta                 98.6240(10)
_cell_angle_gamma                97.2980(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3205(4)
_cell_length_b                   13.1000(5)
_cell_length_c                   15.6723(6)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      3.16
_cell_volume                     2058.10(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46068
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.097
_diffrn_reflns_theta_min         3.158
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0820 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.7680. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8063
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0361
_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)+(0.0492P)²+1.5498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7455
_reflns_number_total             8063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           jnm122
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571429
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.531
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
3. Rigid body (RIGU) restrains
 C37, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C42, C41
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C41, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C40, C39
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C39, C38
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38, C37
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C18(H18), C19(H19),
 C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C33(H33), C34(H34), C35(H35),
  C36(H36), C39(H39), C40(H40), C41(H41)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn01 Zn 0.14288(2) 0.55794(2) 0.27632(2) 0.02387(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64315(6) 0.26162(5) 0.06492(5) 0.05324(17) Uani 1 1 d . . . . .
Cl2 Cl 0.27156(5) 0.22008(5) 0.23613(5) 0.04813(15) Uani 1 1 d . . . . .
Cl3 Cl 0.42941(5) 0.73133(4) 0.45185(4) 0.03817(13) Uani 1 1 d . . . . .
Cl4 Cl 0.34129(7) 1.14759(5) 0.65410(4) 0.05517(18) Uani 1 1 d . . . . .
O1 O 0.30112(12) 0.51736(12) 0.24170(9) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.26759(13) 0.64539(12) 0.18722(10) 0.0325(3) Uani 1 1 d . . . . .
O3 O 0.12972(12) 0.71633(11) 0.34664(10) 0.0295(3) Uani 1 1 d . . . . .
O4 O -0.07112(14) 0.65878(14) 0.32164(13) 0.0447(4) Uani 1 1 d . . . . .
N1 N 0.03114(14) 0.45529(13) 0.14997(12) 0.0280(3) Uani 1 1 d . . . . .
N2 N -0.02515(15) 0.33287(14) -0.00133(12) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.12908(15) 0.50542(14) 0.38124(12) 0.0279(3) Uani 1 1 d . . . . .
N4 N 0.16235(14) 0.51273(14) 0.52569(12) 0.0279(3) Uani 1 1 d . . . . .
N5 N 0.26871(15) 0.89764(14) 0.52063(12) 0.0267(3) Uani 1 1 d . . . . .
N6 N 0.42531(16) 0.32957(14) 0.14330(12) 0.0282(3) Uani 1 1 d . . . . .
C1 C -0.07631(18) 0.47350(17) 0.11035(15) 0.0310(4) Uani 1 1 d . . . . .
H1 H -0.118940 0.529887 0.143185 0.037 Uiso 1 1 calc R . . . .
C2 C -0.11182(19) 0.39820(18) 0.01692(15) 0.0320(4) Uani 1 1 d . . . . .
H2 H -0.182835 0.391964 -0.027217 0.038 Uiso 1 1 calc R . . . .
C3 C 0.05892(18) 0.36999(17) 0.08029(14) 0.0301(4) Uani 1 1 d . . . . .
H3 H 0.129316 0.339065 0.087229 0.036 Uiso 1 1 calc R . . . .
C4 C -0.0310(2) 0.23480(19) -0.09179(15) 0.0349(5) Uani 1 1 d . . . . .
H4A H 0.049055 0.212002 -0.091085 0.042 Uiso 1 1 calc R . . . .
H4B H -0.048509 0.256755 -0.145170 0.042 Uiso 1 1 calc R . . . .
C5 C -0.1297(2) 0.13410(18) -0.10804(15) 0.0345(5) Uani 1 1 d . . . . .
H5A H -0.133797 0.071872 -0.171504 0.041 Uiso 1 1 calc R . . . .
H5B H -0.209380 0.157700 -0.109813 0.041 Uiso 1 1 calc R . . . .
C6 C -0.11183(19) 0.08704(18) -0.03342(15) 0.0324(4) Uani 1 1 d . . . . .
H6A H -0.099600 0.150701 0.030754 0.039 Uiso 1 1 calc R . . . .
H6B H -0.187515 0.032617 -0.043599 0.039 Uiso 1 1 calc R . . . .
C7 C -0.00469(19) 0.02703(19) -0.03484(15) 0.0332(4) Uani 1 1 d . . . . .
H7A H -0.013229 -0.032894 -0.100267 0.040 Uiso 1 1 calc R . . . .
H7B H 0.072024 0.082912 -0.019160 0.040 Uiso 1 1 calc R . . . .
C8 C 0.09141(18) 0.39813(17) 0.37492(16) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.056363 0.331752 0.317272 0.038 Uiso 1 1 calc R . . . .
C9 C 0.11197(19) 0.40164(18) 0.46357(17) 0.0349(5) Uani 1 1 d . . . . .
H9 H 0.094829 0.339378 0.479458 0.042 Uiso 1 1 calc R . . . .
C10 C 0.17041(17) 0.57200(17) 0.47354(14) 0.0268(4) Uani 1 1 d . . . . .
H10 H 0.201817 0.651703 0.499528 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2123(2) 0.5549(2) 0.62862(15) 0.0356(5) Uani 1 1 d . . . . .
H11A H 0.149173 0.531195 0.658188 0.043 Uiso 1 1 calc R . . . .
H11B H 0.232883 0.639232 0.658127 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3256(2) 0.5104(2) 0.64927(17) 0.0404(5) Uani 1 1 d . . . . .
H12A H 0.303734 0.426100 0.618766 0.049 Uiso 1 1 calc R . . . .
H12B H 0.349414 0.535232 0.719140 0.049 Uiso 1 1 calc R . . . .
C13 C 0.43725(19) 0.5474(2) 0.61598(15) 0.0370(5) Uani 1 1 d . . . . .
H13A H 0.445892 0.629694 0.632386 0.044 Uiso 1 1 calc R . . . .
H13B H 0.510506 0.538401 0.653389 0.044 Uiso 1 1 calc R . . . .
C14 C 0.43787(17) 0.48536(18) 0.51024(14) 0.0297(4) Uani 1 1 d . . . . .
H14A H 0.415774 0.402115 0.489827 0.036 Uiso 1 1 calc R . . . .
H14B H 0.375380 0.506152 0.472364 0.036 Uiso 1 1 calc R . . . .
C15 C 0.32570(17) 0.57444(15) 0.19415(13) 0.0248(4) Uani 1 1 d . . . . .
C16 C 0.42764(18) 0.54639(16) 0.14052(14) 0.0280(4) Uani 1 1 d . . . . .
H16A H 0.455652 0.608798 0.123253 0.034 Uiso 1 1 calc R . . . .
H16B H 0.497848 0.538707 0.181872 0.034 Uiso 1 1 calc R . . . .
C17 C 0.38087(17) 0.43616(16) 0.05106(13) 0.0244(4) Uani 1 1 d . . . . .
C18 C 0.33509(18) 0.43634(17) -0.03650(14) 0.0288(4) Uani 1 1 d . . . . .
H18 H 0.334663 0.507201 -0.039666 0.035 Uiso 1 1 calc R . . . .
C19 C 0.29035(19) 0.33669(19) -0.11875(14) 0.0322(4) Uani 1 1 d . . . . .
H19 H 0.259537 0.339084 -0.177587 0.039 Uiso 1 1 calc R . . . .
C20 C 0.2909(2) 0.23301(18) -0.11454(14) 0.0325(4) Uani 1 1 d . . . . .
H20 H 0.260754 0.163876 -0.170786 0.039 Uiso 1 1 calc R . . . .
C21 C 0.33537(19) 0.23014(17) -0.02830(14) 0.0299(4) Uani 1 1 d . . . . .
H21 H 0.335152 0.158849 -0.025807 0.036 Uiso 1 1 calc R . . . .
C22 C 0.38031(17) 0.33062(16) 0.05457(13) 0.0246(4) Uani 1 1 d . . . . .
C23 C 0.45536(18) 0.23119(16) 0.14688(13) 0.0267(4) Uani 1 1 d . . . . .
C24 C 0.5536(2) 0.18809(18) 0.11068(16) 0.0333(4) Uani 1 1 d . . . . .
C25 C 0.5836(2) 0.0890(2) 0.11096(17) 0.0403(5) Uani 1 1 d . . . . .
H25 H 0.649377 0.061205 0.084102 0.048 Uiso 1 1 calc R . . . .
C26 C 0.5171(2) 0.03066(19) 0.15071(16) 0.0399(5) Uani 1 1 d . . . . .
H26 H 0.536436 -0.037779 0.150767 0.048 Uiso 1 1 calc R . . . .
C27 C 0.4226(2) 0.07222(19) 0.19016(15) 0.0376(5) Uani 1 1 d . . . . .
H27 H 0.378330 0.033714 0.219222 0.045 Uiso 1 1 calc R . . . .
C28 C 0.39226(18) 0.17031(18) 0.18744(14) 0.0300(4) Uani 1 1 d . . . . .
C29 C 0.02223(17) 0.73305(16) 0.35668(14) 0.0271(4) Uani 1 1 d . . . . .
C30 C 0.01905(19) 0.85525(17) 0.42219(16) 0.0334(4) Uani 1 1 d . . . . .
H30A H 0.075984 0.908625 0.409478 0.040 Uiso 1 1 calc R . . . .
H30B H -0.064224 0.868985 0.408631 0.040 Uiso 1 1 calc R . . . .
C31 C 0.05460(19) 0.87734(15) 0.52544(15) 0.0309(4) Uani 1 1 d . . . . .
C32 C 0.17721(19) 0.89714(15) 0.57196(14) 0.0285(4) Uani 1 1 d . . . . .
C33 C 0.2065(2) 0.91537(19) 0.66750(16) 0.0425(6) Uani 1 1 d . . . . .
H33 H 0.289272 0.926986 0.698221 0.051 Uiso 1 1 calc R . . . .
C34 C 0.1151(3) 0.9166(2) 0.71775(19) 0.0555(8) Uani 1 1 d . . . . .
H34 H 0.135626 0.929583 0.782841 0.067 Uiso 1 1 calc R . . . .
C35 C -0.0050(3) 0.8990(2) 0.6737(2) 0.0558(8) Uani 1 1 d . . . . .
H35 H -0.067298 0.900598 0.708345 0.067 Uiso 1 1 calc R . . . .
C36 C -0.0347(2) 0.87886(18) 0.5784(2) 0.0456(6) Uani 1 1 d . . . . .
H36 H -0.118025 0.865749 0.548274 0.055 Uiso 1 1 calc R . . . .
C37 C 0.39287(18) 0.93940(17) 0.56330(13) 0.0280(4) Uani 1 1 d . U . . .
C38 C 0.47925(19) 0.87130(18) 0.53804(15) 0.0311(4) Uani 1 1 d . U . . .
C39 C 0.6037(2) 0.9118(2) 0.57568(17) 0.0433(5) Uani 1 1 d . U . . .
H39 H 0.659445 0.863027 0.556404 0.052 Uiso 1 1 calc R . . . .
C40 C 0.6453(2) 1.0236(3) 0.64128(18) 0.0517(6) Uani 1 1 d . U . . .
H40 H 0.730318 1.051875 0.668028 0.062 Uiso 1 1 calc R . . . .
C41 C 0.5653(3) 1.0946(2) 0.66840(15) 0.0509(6) Uani 1 1 d . U . . .
H41 H 0.594820 1.171483 0.714185 0.061 Uiso 1 1 calc R . . . .
C42 C 0.4394(2) 1.05363(19) 0.62851(14) 0.0386(5) Uani 1 1 d . U . . .
H6 H 0.396(2) 0.365(2) 0.1849(19) 0.036(7) Uiso 1 1 d . . . . .
H5 H 0.251(2) 0.846(2) 0.4654(19) 0.034(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn01 N3 102.79(6) . . ?
O3 Zn01 O1 121.54(6) . . ?
O3 Zn01 N1 121.78(6) . . ?
O3 Zn01 N3 98.20(6) . . ?
N1 Zn01 O1 97.74(6) . . ?
N1 Zn01 N3 114.05(7) . . ?
C15 O1 Zn01 102.92(11) . . ?
C29 O3 Zn01 116.20(12) . . ?
C1 N1 Zn01 126.96(13) . . ?
C3 N1 Zn01 125.74(13) . . ?
C3 N1 C1 105.88(16) . . ?
C2 N2 C4 125.34(17) . . ?
C3 N2 C2 107.23(16) . . ?
C3 N2 C4 127.24(17) . . ?
C8 N3 Zn01 130.22(14) . . ?
C10 N3 Zn01 123.90(14) . . ?
C10 N3 C8 105.49(17) . . ?
C9 N4 C11 125.62(18) . . ?
C10 N4 C9 107.27(17) . . ?
C10 N4 C11 126.69(18) . . ?
C37 N5 C32 123.74(17) . . ?
C23 N6 C22 120.47(16) . . ?
C2 C1 N1 109.18(18) . . ?
C1 C2 N2 106.51(17) . . ?
N1 C3 N2 111.19(17) . . ?
N2 C4 C5 111.33(17) . . ?
C4 C5 C6 115.38(17) . . ?
C7 C6 C5 114.67(18) . . ?
C7 C7 C6 113.4(2) 2 . ?
C9 C8 N3 109.52(18) . . ?
C8 C9 N4 106.33(18) . . ?
N3 C10 N4 111.38(18) . . ?
N4 C11 C12 112.28(18) . . ?
C11 C12 C13 116.49(19) . . ?
C14 C13 C12 117.41(18) . . ?
C14 C14 C13 112.1(2) 2_666 . ?
O1 C15 C16 116.80(17) . . ?
O2 C15 O1 123.07(18) . . ?
O2 C15 C16 120.05(18) . . ?
C17 C16 C15 109.40(15) . . ?
C18 C17 C16 121.04(17) . . ?
C18 C17 C22 118.26(17) . . ?
C22 C17 C16 120.68(17) . . ?
C19 C18 C17 121.99(19) . . ?
C18 C19 C20 119.24(19) . . ?
C19 C20 C21 120.07(19) . . ?
C20 C21 C22 120.64(19) . . ?
C17 C22 N6 118.67(17) . . ?
C21 C22 N6 121.53(17) . . ?
C21 C22 C17 119.80(18) . . ?
N6 C23 C24 121.38(18) . . ?
N6 C23 C28 122.97(18) . . ?
C28 C23 C24 115.64(18) . . ?
C23 C24 Cl1 119.34(15) . . ?
C25 C24 Cl1 117.97(17) . . ?
C25 C24 C23 122.7(2) . . ?
C26 C25 C24 119.4(2) . . ?
C27 C26 C25 119.8(2) . . ?
C26 C27 C28 120.0(2) . . ?
C23 C28 Cl2 118.38(16) . . ?
C27 C28 Cl2 119.18(16) . . ?
C27 C28 C23 122.4(2) . . ?
O3 C29 C30 114.15(17) . . ?
O4 C29 O3 124.90(18) . . ?
O4 C29 C30 120.87(18) . . ?
C31 C30 C29 110.82(16) . . ?
C32 C31 C30 121.79(17) . . ?
C36 C31 C30 120.4(2) . . ?
C36 C31 C32 117.8(2) . . ?
N5 C32 C31 118.87(18) . . ?
C33 C32 N5 121.0(2) . . ?
C33 C32 C31 120.14(19) . . ?
C34 C33 C32 120.3(3) . . ?
C35 C34 C33 120.3(3) . . ?
C34 C35 C36 119.7(2) . . ?
C35 C36 C31 121.8(3) . . ?
N5 C37 C38 121.62(18) . . ?
N5 C37 C42 122.1(2) . . ?
C38 C37 C42 116.09(19) . . ?
C37 C38 Cl3 118.73(15) . . ?
C39 C38 Cl3 118.23(19) . . ?
C39 C38 C37 123.0(2) . . ?
C40 C39 C38 119.1(3) . . ?
C41 C40 C39 120.6(2) . . ?
C40 C41 C42 120.0(2) . . ?
C37 C42 Cl4 119.27(18) . . ?
C37 C42 C41 121.1(2) . . ?
C41 C42 Cl4 119.46(19) . . ?
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
Zn01 O1 2.0218(13) . ?
Zn01 O3 1.9569(13) . ?
Zn01 N1 2.0008(16) . ?
Zn01 N3 2.0402(17) . ?
Cl1 C24 1.731(2) . ?
Cl2 C28 1.736(2) . ?
Cl3 C38 1.738(2) . ?
Cl4 C42 1.730(3) . ?
O1 C15 1.284(2) . ?
O2 C15 1.234(2) . ?
O3 C29 1.285(2) . ?
O4 C29 1.225(2) . ?
N1 C1 1.374(3) . ?
N1 C3 1.323(3) . ?
N2 C2 1.370(3) . ?
N2 C3 1.340(3) . ?
N2 C4 1.466(3) . ?
N3 C8 1.375(3) . ?
N3 C10 1.323(3) . ?
N4 C9 1.369(3) . ?
N4 C10 1.340(3) . ?
N4 C11 1.469(3) . ?
N5 C32 1.405(2) . ?
N5 C37 1.397(3) . ?
N6 C22 1.414(3) . ?
N6 C23 1.394(3) . ?
C1 C2 1.356(3) . ?
C4 C5 1.524(3) . ?
C5 C6 1.526(3) . ?
C6 C7 1.525(3) . ?
C7 C7 1.521(4) 2 ?
C8 C9 1.355(3) . ?
C11 C12 1.519(3) . ?
C12 C13 1.533(3) . ?
C13 C14 1.526(3) . ?
C14 C14 1.525(4) 2_666 ?
C15 C16 1.524(3) . ?
C16 C17 1.512(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.405(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.391(3) . ?
C23 C24 1.403(3) . ?
C23 C28 1.396(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.385(3) . ?
C26 C27 1.377(4) . ?
C27 C28 1.387(3) . ?
C29 C30 1.524(3) . ?
C30 C31 1.504(3) . ?
C31 C32 1.406(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.397(3) . ?
C33 C34 1.390(3) . ?
C34 C35 1.374(5) . ?
C35 C36 1.387(4) . ?
C37 C38 1.401(3) . ?
C37 C42 1.403(3) . ?
C38 C39 1.387(3) . ?
C39 C40 1.375(4) . ?
C40 C41 1.370(4) . ?
C41 C42 1.406(4) . ?
