#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:08:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242731.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_7242731
loop_
_publ_author_name
'Gong, Qin'
'Wang, Jun'
'Shi, Chuncheng'
'Liu, Qiang-Qiang'
'Lu, Lu'
'Singh, Amita'
'Kumar, Abhinav'
_publ_section_title
;
 1,3-Bis(4′-carboxylatophenoxy)benzene and
 3,5-bis(1-imidazoly)pyridine derived Zn(ii)/Cd(ii) coordination polymers:
 synthesis, structure and photocatalytic properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3981
_journal_page_last               3988
_journal_paper_doi               10.1039/D1CE00498K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C62 H46 N10 O14 Zn2'
_chemical_formula_weight         1285.83
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-25 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                68.4160(10)
_cell_angle_beta                 87.073(2)
_cell_angle_gamma                72.227(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9539(9)
_cell_length_b                   11.8195(11)
_cell_length_c                   15.0910(15)
_cell_measurement_reflns_used    2612
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.58
_cell_volume                     1410.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8612
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_min         1.455
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0566P)²+0.2803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4568
_reflns_number_total             6182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00498k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7242731--7242732.cif.'
_cod_database_code               7242731
_shelx_shelxl_version_number     2014/7
_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_min   0.781
_shelx_estimated_absorpt_t_max   0.851
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
Zn1 Zn -0.16930(4) 0.25405(3) 0.93827(2) 0.03494(11) Uani 1 1 d . . . . .
O1 O -0.0179(2) 0.28734(18) 0.84043(13) 0.0438(5) Uani 1 1 d . . . . .
O2 O -0.2152(2) 0.2995(2) 0.75041(15) 0.0515(5) Uani 1 1 d . . . . .
O5 O 1.0783(3) -0.18073(19) 0.93114(14) 0.0498(5) Uani 1 1 d . . . . .
O6 O 1.0456(3) -0.3625(2) 0.93981(16) 0.0589(6) Uani 1 1 d . . . . .
O4 O 0.7273(3) 0.0022(2) 0.52631(16) 0.0573(6) Uani 1 1 d . . . . .
O3 O 0.2803(2) 0.3762(2) 0.43747(14) 0.0510(5) Uani 1 1 d . . . . .
N1 N -0.3418(3) 0.4195(2) 0.91085(16) 0.0364(5) Uani 1 1 d . . . . .
N2 N -0.4582(2) 0.6260(2) 0.86630(16) 0.0332(5) Uani 1 1 d . . . . .
N3 N -0.3454(3) 0.97623(19) 0.91635(15) 0.0328(5) Uani 1 1 d . . . . .
C31 C -0.2278(3) 0.9976(3) 1.0298(2) 0.0400(7) Uani 1 1 d . . . . .
H4 H -0.1806 0.9822 1.0884 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0341(3) -0.2488(3) 0.8954(2) 0.0376(6) Uani 1 1 d . . . . .
C17 C 0.9616(3) -0.1814(3) 0.79580(19) 0.0350(6) Uani 1 1 d . . . . .
C18 C 0.9086(3) -0.2457(3) 0.7492(2) 0.0401(6) Uani 1 1 d . . . . .
H18 H 0.9265 -0.3334 0.7789 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8309(3) -0.1823(3) 0.6606(2) 0.0412(7) Uani 1 1 d . . . . .
H19 H 0.7951 -0.2265 0.6310 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8057(3) -0.0523(3) 0.6153(2) 0.0399(7) Uani 1 1 d . . . . .
C15 C 0.8594(4) 0.0136(3) 0.6588(2) 0.0486(8) Uani 1 1 d . . . . .
H15 H 0.8434 0.1009 0.6282 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9371(3) -0.0516(3) 0.7481(2) 0.0434(7) Uani 1 1 d . . . . .
H16 H 0.9741 -0.0073 0.7772 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6661(4) 0.1351(3) 0.4847(2) 0.0445(7) Uani 1 1 d . . . . .
C11 C 0.7567(4) 0.2073(4) 0.4312(2) 0.0549(8) Uani 1 1 d . . . . .
H11 H 0.8629 0.1691 0.4270 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6887(4) 0.3363(4) 0.3840(2) 0.0585(9) Uani 1 1 d . . . . .
H12 H 0.7498 0.3861 0.3487 0.070 Uiso 1 1 calc R U . . .
C13 C 0.5302(4) 0.3930(3) 0.3884(2) 0.0490(8) Uani 1 1 d . . . . .
H13 H 0.4838 0.4802 0.3557 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4420(3) 0.3179(3) 0.4423(2) 0.0403(7) Uani 1 1 d . . . . .
C9 C 0.5074(3) 0.1884(3) 0.4912(2) 0.0415(7) Uani 1 1 d . . . . .
H9 H 0.4469 0.1387 0.5274 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2019(3) 0.3508(3) 0.5203(2) 0.0403(7) Uani 1 1 d . . . . .
C6 C 0.2632(4) 0.3413(3) 0.6058(2) 0.0468(7) Uani 1 1 d . . . . .
H6A H 0.3642 0.3457 0.6109 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1719(3) 0.3252(3) 0.6841(2) 0.0440(7) Uani 1 1 d . . . . .
H7 H 0.2125 0.3182 0.7420 0.053 Uiso 1 1 calc R U . . .
C2 C 0.0213(3) 0.3195(2) 0.67657(19) 0.0369(6) Uani 1 1 d . . . . .
C3 C -0.0384(3) 0.3307(3) 0.5895(2) 0.0405(7) Uani 1 1 d . . . . .
H3 H -0.1400 0.3278 0.5837 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0514(4) 0.3460(3) 0.5116(2) 0.0433(7) Uani 1 1 d . . . . .
H4A H 0.0109 0.3531 0.4536 0.052 Uiso 1 1 calc R U . . .
C1 C -0.0801(3) 0.3020(2) 0.7595(2) 0.0385(6) Uani 1 1 d . . . . .
C21 C -0.3225(3) 0.5295(2) 0.8999(2) 0.0365(6) Uani 1 1 d . . . . .
H21 H -0.2283 0.5396 0.9135 0.044 Uiso 1 1 calc R U . . .
C23 C -0.5695(3) 0.5719(3) 0.8564(2) 0.0403(7) Uani 1 1 d . . . . .
H23 H -0.6746 0.6144 0.8351 0.048 Uiso 1 1 calc R U . . .
C22 C -0.4964(3) 0.4460(3) 0.8837(2) 0.0403(7) Uani 1 1 d . . . . .
H22 H -0.5435 0.3857 0.8842 0.048 Uiso 1 1 calc R U . . .
C24 C -0.4788(3) 0.7586(2) 0.84085(19) 0.0332(6) Uani 1 1 d . . . . .
C25 C -0.3996(3) 0.7985(2) 0.89442(18) 0.0314(6) Uani 1 1 d . . . . .
H25 H -0.3352 0.7406 0.9486 0.038 Uiso 1 1 calc R U . . .
C26 C -0.4206(3) 0.9277(2) 0.86385(19) 0.0337(6) Uani 1 1 d . . . . .
C27 C -0.5187(4) 1.0098(3) 0.7837(2) 0.0532(8) Uani 1 1 d . . . . .
H27 H -0.5326 1.0969 0.7646 0.064 Uiso 1 1 calc R U . . .
N5 N -0.5945(3) 0.9717(2) 0.7323(2) 0.0623(8) Uani 1 1 d . . . . .
C29 C -0.5732(4) 0.8467(3) 0.7614(2) 0.0511(8) Uani 1 1 d . . . . .
H29 H -0.6246 0.8177 0.7263 0.061 Uiso 1 1 calc R U . . .
C32 C -0.2859(3) 0.9162(3) 1.0102(2) 0.0401(7) Uani 1 1 d . . . . .
H32 H -0.2859 0.8355 1.0518 0.048 Uiso 1 1 calc R U . . .
C30 C -0.3189(3) 1.0906(2) 0.8828(2) 0.0376(6) Uani 1 1 d . . . . .
H30 H -0.3462 1.1500 0.8207 0.045 Uiso 1 1 calc R U . . .
O7 O 0.8253(3) 0.5851(3) 0.1133(2) 0.0680(7) Uani 1 1 d D . . . .
N4 N -0.2491(3) 1.10680(19) 0.94987(16) 0.0361(5) Uani 1 1 d . . . . .
H7A H 0.889(4) 0.614(3) 0.131(3) 0.069(12) Uiso 1 1 d D . . . .
H7B H 0.872(4) 0.524(3) 0.095(3) 0.097(16) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O1 114.35(9) 2_657 . ?
O5 Zn1 N1 112.64(9) 2_657 . ?
O1 Zn1 N1 106.61(9) . . ?
O5 Zn1 N4 95.18(9) 2_657 1_545 ?
O1 Zn1 N4 115.00(8) . 1_545 ?
N1 Zn1 N4 113.05(9) . 1_545 ?
C1 O1 Zn1 108.41(17) . . ?
C20 O5 Zn1 120.47(19) . 2_657 ?
C14 O4 C10 119.0(2) . . ?
C5 O3 C8 119.2(2) . . ?
C21 N1 C22 106.2(2) . . ?
C21 N1 Zn1 125.48(19) . . ?
C22 N1 Zn1 127.41(17) . . ?
C21 N2 C23 106.9(2) . . ?
C21 N2 C24 126.2(2) . . ?
C23 N2 C24 126.9(2) . . ?
C30 N3 C32 106.9(2) . . ?
C30 N3 C26 126.1(2) . . ?
C32 N3 C26 127.0(2) . . ?
C32 C31 N4 109.3(2) . . ?
C32 C31 H4 125.3 . . ?
N4 C31 H4 125.3 . . ?
O6 C20 O5 123.4(3) . . ?
O6 C20 C17 120.9(2) . . ?
O5 C20 C17 115.7(2) . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C20 121.2(2) . . ?
C18 C17 C20 121.0(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
O4 C14 C15 124.5(3) . . ?
O4 C14 C19 115.3(2) . . ?
C15 C14 C19 120.2(3) . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 O4 120.8(3) . . ?
C9 C10 O4 117.0(3) . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 118.9(3) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C9 C8 C13 121.8(3) . . ?
C9 C8 O3 120.9(3) . . ?
C13 C8 O3 117.0(3) . . ?
C8 C9 C10 117.6(3) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 O3 122.7(3) . . ?
C4 C5 O3 116.2(3) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 122.0(3) . . ?
C3 C2 C1 118.8(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
O2 C1 O1 122.5(3) . . ?
O2 C1 C2 120.7(3) . . ?
O1 C1 C2 116.8(2) . . ?
N1 C21 N2 110.7(2) . . ?
N1 C21 H21 124.6 . . ?
N2 C21 H21 124.6 . . ?
C22 C23 N2 106.4(2) . . ?
C22 C23 H23 126.8 . . ?
N2 C23 H23 126.8 . . ?
C23 C22 N1 109.8(2) . . ?
C23 C22 H22 125.1 . . ?
N1 C22 H22 125.1 . . ?
C29 C24 C25 120.0(2) . . ?
C29 C24 N2 119.9(2) . . ?
C25 C24 N2 120.1(2) . . ?
C26 C25 C24 117.0(2) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C25 C26 C27 119.3(2) . . ?
C25 C26 N3 120.2(2) . . ?
C27 C26 N3 120.4(2) . . ?
N5 C27 C26 123.7(3) . . ?
N5 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C27 N5 C29 117.0(3) . . ?
N5 C29 C24 123.0(3) . . ?
N5 C29 H29 118.5 . . ?
C24 C29 H29 118.5 . . ?
C31 C32 N3 106.5(2) . . ?
C31 C32 H32 126.7 . . ?
N3 C32 H32 126.7 . . ?
N4 C30 N3 110.8(2) . . ?
N4 C30 H30 124.6 . . ?
N3 C30 H30 124.6 . . ?
H7A O7 H7B 112(3) . . ?
C30 N4 C31 106.4(2) . . ?
C30 N4 Zn1 128.12(18) . 1_565 ?
C31 N4 Zn1 125.27(18) . 1_565 ?
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 O5 1.943(2) 2_657 ?
Zn1 O1 1.9666(19) . ?
Zn1 N1 2.002(2) . ?
Zn1 N4 2.023(2) 1_545 ?
O1 C1 1.299(3) . ?
O2 C1 1.235(3) . ?
O5 C20 1.277(3) . ?
O5 Zn1 1.943(2) 2_657 ?
O6 C20 1.236(3) . ?
O4 C14 1.376(3) . ?
O4 C10 1.394(4) . ?
O3 C5 1.382(3) . ?
O3 C8 1.393(3) . ?
N1 C21 1.314(3) . ?
N1 C22 1.371(3) . ?
N2 C21 1.351(3) . ?
N2 C23 1.377(3) . ?
N2 C24 1.424(3) . ?
N3 C30 1.349(3) . ?
N3 C32 1.379(3) . ?
N3 C26 1.427(3) . ?
C31 C32 1.346(4) . ?
C31 N4 1.373(3) . ?
C31 H4 0.9300 . ?
C20 C17 1.489(4) . ?
C17 C16 1.385(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.369(4) . ?
C18 H18 0.9300 . ?
C19 C14 1.382(4) . ?
C19 H19 0.9300 . ?
C14 C15 1.381(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C10 C11 1.373(4) . ?
C10 C9 1.383(4) . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C8 1.379(4) . ?
C13 H13 0.9300 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9300 . ?
C5 C6 1.381(4) . ?
C5 C4 1.381(4) . ?
C6 C7 1.389(4) . ?
C6 H6A 0.9300 . ?
C7 C2 1.384(4) . ?
C7 H7 0.9300 . ?
C2 C3 1.390(4) . ?
C2 C1 1.497(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?
C21 H21 0.9300 . ?
C23 C22 1.339(4) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C24 C29 1.373(4) . ?
C24 C25 1.386(3) . ?
C25 C26 1.376(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(4) . ?
C27 N5 1.328(4) . ?
C27 H27 0.9300 . ?
N5 C29 1.330(4) . ?
C29 H29 0.9300 . ?
C32 H32 0.9300 . ?
C30 N4 1.316(3) . ?
C30 H30 0.9300 . ?
O7 H7A 0.85(3) . ?
O7 H7B 0.855(18) . ?
N4 Zn1 2.023(2) 1_565 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O6 0.855(18) 2.07(2) 2.916(4) 170(4) 2_756
O7 H7A O1 0.85(3) 2.02(3) 2.867(3) 171(3) 2_666
C30 H30 O2 0.93 2.32 2.920(3) 121.9 1_565
C32 H32 O7 0.93 2.62 3.469(4) 151.3 1_456
C25 H25 O7 0.93 2.65 3.575(4) 174.1 1_456
C22 H22 O7 0.93 2.44 3.073(4) 125.3 2_566
C21 H21 O6 0.93 2.61 3.163(3) 118.4 2_657
C19 H19 O3 0.93 2.61 3.532(4) 172.9 2_656
O7 H7B O6 0.855(18) 2.07(2) 2.916(4) 170(4) 2_756
O7 H7A O1 0.85(3) 2.02(3) 2.867(3) 171(3) 2_666
C30 H30 O2 0.93 2.32 2.920(3) 121.9 1_565
C32 H32 O7 0.93 2.62 3.469(4) 151.3 1_456
C25 H25 O7 0.93 2.65 3.575(4) 174.1 1_456
C22 H22 O7 0.93 2.44 3.073(4) 125.3 2_566
C21 H21 O6 0.93 2.61 3.163(3) 118.4 2_657
C19 H19 O3 0.93 2.61 3.532(4) 172.9 2_656
O7 H7B O6 0.855(18) 2.07(2) 2.916(4) 170(4) 2_756
O7 H7A O1 0.85(3) 2.02(3) 2.867(3) 171(3) 2_666
C30 H30 O2 0.93 2.32 2.920(3) 121.9 1_565
C32 H32 O7 0.93 2.62 3.469(4) 151.3 1_456
C25 H25 O7 0.93 2.65 3.575(4) 174.1 1_456
C22 H22 O7 0.93 2.44 3.073(4) 125.3 2_566
C21 H21 O6 0.93 2.61 3.163(3) 118.4 2_657
C19 H19 O3 0.93 2.61 3.532(4) 172.9 2_656
C19 H19 O3 0.93 2.61 3.532(4) 172.9 2_656
C21 H21 O6 0.93 2.61 3.163(3) 118.4 2_657
C22 H22 O7 0.93 2.44 3.073(4) 125.3 2_566
C25 H25 O7 0.93 2.65 3.575(4) 174.1 1_456
C32 H32 O7 0.93 2.62 3.469(4) 151.3 1_456
C30 H30 O2 0.93 2.32 2.920(3) 121.9 1_565
O7 H7A O1 0.85(3) 2.02(3) 2.867(3) 171(3) 2_666
O7 H7B O6 0.855(18) 2.07(2) 2.916(4) 170(4) 2_756
C19 H19 O3 0.93 2.61 3.532(4) 172.9 2_656
C21 H21 O6 0.93 2.61 3.163(3) 118.4 2_657
C22 H22 O7 0.93 2.44 3.073(4) 125.3 2_566
C25 H25 O7 0.93 2.65 3.575(4) 174.1 1_456
C32 H32 O7 0.93 2.62 3.469(4) 151.3 1_456
C30 H30 O2 0.93 2.32 2.920(3) 121.9 1_565
O7 H7A O1 0.85(3) 2.02(3) 2.867(3) 171(3) 2_666
O7 H7B O6 0.855(18) 2.07(2) 2.916(4) 170(4) 2_756
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
Zn1 O5 C20 O6 0.1(4) 2_657 . . . ?
Zn1 O5 C20 C17 178.18(17) 2_657 . . . ?
O6 C20 C17 C16 174.9(3) . . . . ?
O5 C20 C17 C16 -3.3(4) . . . . ?
O6 C20 C17 C18 -1.8(4) . . . . ?
O5 C20 C17 C18 -179.9(2) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C20 C17 C18 C19 174.8(2) . . . . ?
C17 C18 C19 C14 0.9(4) . . . . ?
C10 O4 C14 C15 -15.0(4) . . . . ?
C10 O4 C14 C19 165.8(3) . . . . ?
C18 C19 C14 O4 179.6(3) . . . . ?
C18 C19 C14 C15 0.4(4) . . . . ?
O4 C14 C15 C16 -179.7(3) . . . . ?
C19 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C18 C17 C16 C15 1.7(4) . . . . ?
C20 C17 C16 C15 -175.0(3) . . . . ?
C14 O4 C10 C11 87.3(4) . . . . ?
C14 O4 C10 C9 -99.5(3) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
O4 C10 C11 C12 173.9(3) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 C12 C13 C8 0.9(5) . . . . ?
C12 C13 C8 C9 -0.3(5) . . . . ?
C12 C13 C8 O3 -174.0(3) . . . . ?
C5 O3 C8 C9 48.3(4) . . . . ?
C5 O3 C8 C13 -138.0(3) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
O3 C8 C9 C10 173.4(2) . . . . ?
C11 C10 C9 C8 -0.4(4) . . . . ?
O4 C10 C9 C8 -173.5(2) . . . . ?
C8 O3 C5 C6 40.6(4) . . . . ?
C8 O3 C5 C4 -144.9(3) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
O3 C5 C6 C7 175.1(3) . . . . ?
C5 C6 C7 C2 -0.4(4) . . . . ?
C6 C7 C2 C3 -0.3(4) . . . . ?
C6 C7 C2 C1 179.9(3) . . . . ?
C7 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C4 -179.5(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
O3 C5 C4 C3 -175.1(2) . . . . ?
Zn1 O1 C1 O2 2.8(3) . . . . ?
Zn1 O1 C1 C2 -175.94(17) . . . . ?
C7 C2 C1 O2 178.7(3) . . . . ?
C3 C2 C1 O2 -1.1(4) . . . . ?
C7 C2 C1 O1 -2.6(4) . . . . ?
C3 C2 C1 O1 177.6(2) . . . . ?
C22 N1 C21 N2 -0.4(3) . . . . ?
Zn1 N1 C21 N2 169.52(17) . . . . ?
C23 N2 C21 N1 0.5(3) . . . . ?
C24 N2 C21 N1 -176.2(2) . . . . ?
C21 N2 C23 C22 -0.4(3) . . . . ?
C24 N2 C23 C22 176.2(2) . . . . ?
N2 C23 C22 N1 0.2(3) . . . . ?
C21 N1 C22 C23 0.1(3) . . . . ?
Zn1 N1 C22 C23 -169.54(19) . . . . ?
C21 N2 C24 C29 140.1(3) . . . . ?
C23 N2 C24 C29 -35.9(4) . . . . ?
C21 N2 C24 C25 -37.8(4) . . . . ?
C23 N2 C24 C25 146.2(3) . . . . ?
C29 C24 C25 C26 -0.1(4) . . . . ?
N2 C24 C25 C26 177.8(2) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C24 C25 C26 N3 178.8(2) . . . . ?
C30 N3 C26 C25 160.3(3) . . . . ?
C32 N3 C26 C25 -19.6(4) . . . . ?
C30 N3 C26 C27 -21.7(4) . . . . ?
C32 N3 C26 C27 158.4(3) . . . . ?
C25 C26 C27 N5 -0.8(5) . . . . ?
N3 C26 C27 N5 -178.9(3) . . . . ?
C26 C27 N5 C29 0.3(5) . . . . ?
C27 N5 C29 C24 0.3(5) . . . . ?
C25 C24 C29 N5 -0.4(5) . . . . ?
N2 C24 C29 N5 -178.3(3) . . . . ?
N4 C31 C32 N3 -0.3(3) . . . . ?
C30 N3 C32 C31 0.8(3) . . . . ?
C26 N3 C32 C31 -179.3(2) . . . . ?
C32 N3 C30 N4 -1.0(3) . . . . ?
C26 N3 C30 N4 179.1(2) . . . . ?
N3 C30 N4 C31 0.7(3) . . . . ?
N3 C30 N4 Zn1 175.82(17) . . . 1_565 ?
C32 C31 N4 C30 -0.2(3) . . . . ?
C32 C31 N4 Zn1 -175.49(19) . . . 1_565 ?
