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#$Date: 2022-06-28 01:33:40 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/51/7245104.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_7245104
loop_
_publ_author_name
'Gu, Wen-Jun'
'Gu, Jinzhong'
'Kirillova, Marina'
'Kirillov, Alexander'
_publ_section_title
;
 Zn(II) metal-organic architectures from ether-bridged tetracarboxylate
 linkers: assembly, structural variety and catalytic features
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00722C
_journal_year                    2022
_chemical_formula_sum            'C36 H24 N4 O10 Zn2'
_chemical_formula_weight         803.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.141(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2220(6)
_cell_length_b                   24.6834(15)
_cell_length_c                   13.1944(9)
_cell_measurement_reflns_used    13024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.828
_cell_measurement_theta_min      3.581
_cell_volume                     3473.1(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.1329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13024
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.828
_diffrn_reflns_theta_min         3.581
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.697
_exptl_transmission_factor_min   0.669
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0762
_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)+(0.0852P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3159
_reflns_number_total             6442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00722c1.cif
_cod_data_source_block           474-25Zn2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245104
_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   0.661
_shelx_estimated_absorpt_t_max   0.714
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'
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 -0.04135(9) 0.87965(5) 0.51433(8) 0.0454(3) Uani 1 1 d . . . . .
Zn2 Zn 0.84271(9) 0.87211(5) 0.90955(8) 0.0509(3) Uani 1 1 d . . . . .
N1 N -0.0229(6) 0.8127(3) 0.4284(6) 0.0558(19) Uani 1 1 d . . . . .
N2 N 0.0211(6) 0.9143(3) 0.3888(5) 0.0508(17) Uani 1 1 d . . . . .
N3 N 0.8472(6) 0.7896(3) 0.9335(5) 0.0524(18) Uani 1 1 d . . . . .
N4 N 0.7792(6) 0.8658(3) 1.0434(5) 0.0536(19) Uani 1 1 d . . . . .
O1 O 0.1529(5) 0.8253(3) 0.6922(4) 0.0558(15) Uani 1 1 d . . . . .
O2 O 0.0894(4) 0.9093(2) 0.6382(4) 0.0457(13) Uani 1 1 d . . . . .
O3 O 0.0251(5) 0.8964(3) 0.9781(4) 0.0665(19) Uani 1 1 d . . . . .
O4 O -0.0205(4) 0.8714(2) 0.8137(4) 0.0554(16) Uani 1 1 d . . . . .
O5 O 0.3965(4) 0.9038(2) 0.7336(4) 0.0420(13) Uani 1 1 d . . . . .
O6 O 0.6669(6) 0.8743(3) 0.7683(6) 0.084(2) Uani 1 1 d . . . . .
O7 O 0.7532(6) 0.9459(3) 0.8543(5) 0.076(2) Uani 1 1 d . . . . .
O8 O 0.1820(4) 1.0680(2) 0.5296(4) 0.0554(15) Uani 1 1 d . . . . .
O9 O 0.3369(6) 1.1180(3) 0.5124(7) 0.112(3) Uani 1 1 d . . . . .
O10 O -0.1321(5) 0.8328(2) 0.6066(4) 0.0615(17) Uani 1 1 d . . . . .
H1W H -0.0975 0.8440 0.6699 0.074 Uiso 1 1 d R U . . .
H2W H -0.1984 0.8480 0.5675 0.074 Uiso 1 1 d R U . . .
C1 C 0.1517(6) 0.8739(4) 0.7051(6) 0.0386(18) Uani 1 1 d . . . . .
C2 C 0.2308(6) 0.8982(3) 0.8113(5) 0.0353(17) Uani 1 1 d . . . . .
C3 C 0.1872(6) 0.9049(3) 0.8981(6) 0.0413(19) Uani 1 1 d . . . . .
C4 C 0.0570(7) 0.8895(3) 0.8954(6) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.2680(7) 0.9260(3) 0.9917(6) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.2393 0.9299 1.0503 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3897(7) 0.9416(4) 1.0015(6) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.4414 0.9562 1.0650 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4323(7) 0.9350(3) 0.9142(6) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.5134 0.9452 0.9181 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3530(6) 0.9133(3) 0.8221(6) 0.0402(18) Uani 1 1 d . . . . .
C9 C 0.4393(7) 0.9503(3) 0.6933(6) 0.0414(18) Uani 1 1 d . . . . .
C10 C 0.5663(7) 0.9587(4) 0.7105(7) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.6664(8) 0.9235(4) 0.7819(8) 0.062(3) Uani 1 1 d . . . . .
C12 C 0.6015(8) 1.0046(4) 0.6681(8) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.6862 1.0108 0.6783 0.082 Uiso 1 1 calc R U . . .
C13 C 0.5161(7) 1.0409(4) 0.6119(7) 0.062(3) Uani 1 1 d . . . . .
H13 H 0.5428 1.0712 0.5830 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3876(7) 1.0335(3) 0.5965(6) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.2973(7) 1.0769(4) 0.5419(6) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.3498(6) 0.9884(3) 0.6376(6) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.2652 0.9829 0.6288 0.053 Uiso 1 1 calc R U . . .
C17 C -0.0432(9) 0.7622(4) 0.4566(9) 0.089(2) Uani 1 1 d . U . . .
H17 H -0.0690 0.7567 0.5163 0.107 Uiso 1 1 calc R U . . .
C18 C -0.0259(10) 0.7172(5) 0.3965(9) 0.091(2) Uani 1 1 d . U . . .
H18 H -0.0431 0.6824 0.4146 0.109 Uiso 1 1 calc R U . . .
C19 C 0.0165(10) 0.7258(5) 0.3110(9) 0.090(2) Uani 1 1 d . U . . .
H19 H 0.0296 0.6965 0.2713 0.108 Uiso 1 1 calc R U . . .
C20 C 0.0393(10) 0.7768(4) 0.2847(9) 0.089(2) Uani 1 1 d . U . . .
H20 H 0.0687 0.7822 0.2269 0.106 Uiso 1 1 calc R U . . .
C21 C 0.0200(8) 0.8214(4) 0.3422(7) 0.059(3) Uani 1 1 d . . . . .
C22 C 0.0375(6) 0.8783(4) 0.3181(6) 0.050(2) Uani 1 1 d . . . . .
C23 C 0.0639(8) 0.8945(4) 0.2260(6) 0.057(2) Uani 1 1 d . . . . .
H23 H 0.0774 0.8692 0.1784 0.069 Uiso 1 1 calc R U . . .
C24 C 0.0693(7) 0.9495(5) 0.2083(7) 0.067(3) Uani 1 1 d . . . . .
H24 H 0.0853 0.9618 0.1472 0.080 Uiso 1 1 calc R U . . .
C25 C 0.0509(8) 0.9863(4) 0.2807(6) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.0538 1.0234 0.2696 0.079 Uiso 1 1 calc R U . . .
C26 C 0.0280(8) 0.9660(4) 0.3697(6) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.0167 0.9905 0.4195 0.074 Uiso 1 1 calc R U . . .
C27 C 0.8916(10) 0.7514(5) 0.8824(8) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.9187 0.7627 0.8260 0.096 Uiso 1 1 calc R U . . .
C28 C 0.9003(12) 0.6977(5) 0.9063(9) 0.099(4) Uani 1 1 d . . . . .
H28 H 0.9322 0.6734 0.8674 0.118 Uiso 1 1 calc R U . . .
C29 C 0.8610(12) 0.6804(5) 0.9886(9) 0.096(4) Uani 1 1 d . . . . .
H29 H 0.8664 0.6440 1.0079 0.115 Uiso 1 1 calc R U . . .
C30 C 0.8133(9) 0.7177(4) 1.0424(7) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.7833 0.7066 1.0972 0.087 Uiso 1 1 calc R U . . .
C31 C 0.8098(7) 0.7723(4) 1.0150(6) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.7685(7) 0.8153(4) 1.0734(6) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.7221(7) 0.8049(4) 1.1591(6) 0.061(3) Uani 1 1 d . . . . .
H33 H 0.7133 0.7696 1.1804 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6902(9) 0.8484(5) 1.2103(8) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.6589 0.8423 1.2668 0.090 Uiso 1 1 calc R U . . .
C35 C 0.7033(8) 0.9004(5) 1.1802(8) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.6825 0.9298 1.2154 0.089 Uiso 1 1 calc R U . . .
C36 C 0.7493(8) 0.9076(5) 1.0941(7) 0.068(3) Uani 1 1 d . . . . .
H36 H 0.7592 0.9426 1.0717 0.082 Uiso 1 1 calc R U . . .
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'
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
O2 Zn1 O8 108.7(2) . 3_576 ?
O2 Zn1 N1 125.6(2) . . ?
O8 Zn1 N1 124.9(2) 3_576 . ?
O2 Zn1 O10 95.3(2) . . ?
O8 Zn1 O10 92.4(2) 3_576 . ?
N1 Zn1 O10 91.5(3) . . ?
O2 Zn1 N2 98.8(2) . . ?
O8 Zn1 N2 86.4(2) 3_576 . ?
N1 Zn1 N2 77.4(3) . . ?
O10 Zn1 N2 165.5(2) . . ?
O3 Zn2 N3 104.3(3) 1_655 . ?
O3 Zn2 O7 101.7(3) 1_655 . ?
N3 Zn2 O7 153.9(3) . . ?
O3 Zn2 N4 101.7(2) 1_655 . ?
N3 Zn2 N4 78.3(3) . . ?
O7 Zn2 N4 96.0(3) . . ?
O3 Zn2 O6 148.6(2) 1_655 . ?
N3 Zn2 O6 97.1(3) . . ?
O7 Zn2 O6 59.4(2) . . ?
N4 Zn2 O6 104.9(3) . . ?
O3 Zn2 O4 59.60(19) 1_655 1_655 ?
N3 Zn2 O4 95.1(2) . 1_655 ?
O7 Zn2 O4 98.4(2) . 1_655 ?
N4 Zn2 O4 158.4(2) . 1_655 ?
O6 Zn2 O4 96.3(2) . 1_655 ?
O3 Zn2 C11 128.2(3) 1_655 . ?
N3 Zn2 C11 125.5(3) . . ?
O7 Zn2 C11 30.1(3) . . ?
N4 Zn2 C11 101.4(3) . . ?
O6 Zn2 C11 29.3(3) . . ?
O4 Zn2 C11 99.1(2) 1_655 . ?
O3 Zn2 C4 30.1(2) 1_655 1_655 ?
N3 Zn2 C4 101.7(3) . 1_655 ?
O7 Zn2 C4 101.1(3) . 1_655 ?
N4 Zn2 C4 131.2(2) . 1_655 ?
O6 Zn2 C4 123.2(3) . 1_655 ?
O4 Zn2 C4 29.5(2) 1_655 1_655 ?
C11 Zn2 C4 116.0(3) . 1_655 ?
C17 N1 C21 120.4(9) . . ?
C17 N1 Zn1 122.7(7) . . ?
C21 N1 Zn1 116.8(6) . . ?
C26 N2 C22 118.9(8) . . ?
C26 N2 Zn1 125.8(6) . . ?
C22 N2 Zn1 114.7(6) . . ?
C27 N3 C31 116.0(8) . . ?
C27 N3 Zn2 127.8(6) . . ?
C31 N3 Zn2 116.0(6) . . ?
C32 N4 C36 121.3(8) . . ?
C32 N4 Zn2 114.0(6) . . ?
C36 N4 Zn2 124.7(7) . . ?
C1 O2 Zn1 115.1(5) . . ?
C4 O3 Zn2 95.3(5) . 1_455 ?
C4 O4 Zn2 85.8(4) . 1_455 ?
C9 O5 C8 114.9(6) . . ?
C11 O6 Zn2 86.9(6) . . ?
C11 O7 Zn2 93.3(6) . . ?
C15 O8 Zn1 127.6(6) . 3_576 ?
Zn1 O10 H1W 103.2 . . ?
Zn1 O10 H2W 84.1 . . ?
H1W O10 H2W 119.8 . . ?
O1 C1 O2 127.2(7) . . ?
O1 C1 C2 119.3(7) . . ?
O2 C1 C2 113.5(7) . . ?
C8 C2 C3 118.4(7) . . ?
C8 C2 C1 118.3(6) . . ?
C3 C2 C1 123.3(6) . . ?
C5 C3 C2 118.6(7) . . ?
C5 C3 C4 118.6(7) . . ?
C2 C3 C4 122.8(7) . . ?
O4 C4 O3 119.3(7) . . ?
O4 C4 C3 121.9(7) . . ?
O3 C4 C3 118.8(7) . . ?
O4 C4 Zn2 64.7(4) . 1_455 ?
O3 C4 Zn2 54.6(4) . 1_455 ?
C3 C4 Zn2 172.7(6) . 1_455 ?
C6 C5 C3 122.7(7) . . ?
C6 C5 H5 118.7 . . ?
C3 C5 H5 118.7 . . ?
C5 C6 C7 118.3(7) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 119.0(7) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C2 123.0(7) . . ?
C7 C8 O5 119.9(6) . . ?
C2 C8 O5 117.1(6) . . ?
C10 C9 C16 121.1(7) . . ?
C10 C9 O5 120.9(7) . . ?
C16 C9 O5 118.0(6) . . ?
C12 C10 C9 117.9(8) . . ?
C12 C10 C11 118.6(7) . . ?
C9 C10 C11 123.2(8) . . ?
O6 C11 O7 120.4(9) . . ?
O6 C11 C10 121.2(9) . . ?
O7 C11 C10 118.4(9) . . ?
O6 C11 Zn2 63.8(5) . . ?
O7 C11 Zn2 56.6(5) . . ?
C10 C11 Zn2 175.0(8) . . ?
C13 C12 C10 121.6(8) . . ?
C13 C12 H12 119.2 . . ?
C10 C12 H12 119.2 . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C16 C14 C13 118.8(7) . . ?
C16 C14 C15 121.9(7) . . ?
C13 C14 C15 119.2(8) . . ?
O9 C15 O8 124.1(8) . . ?
O9 C15 C14 119.3(8) . . ?
O8 C15 C14 116.6(8) . . ?
C14 C16 C9 119.6(7) . . ?
C14 C16 H16 120.2 . . ?
C9 C16 H16 120.2 . . ?
N1 C17 C18 120.6(12) . . ?
N1 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.1(12) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 119.8(12) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.5(13) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
N1 C21 C20 118.6(10) . . ?
N1 C21 C22 115.6(8) . . ?
C20 C21 C22 125.8(10) . . ?
N2 C22 C23 121.9(9) . . ?
N2 C22 C21 115.2(8) . . ?
C23 C22 C21 122.8(9) . . ?
C24 C23 C22 117.4(9) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C25 C24 C23 120.4(9) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 117.4(10) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
N2 C26 C25 124.0(9) . . ?
N2 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
N3 C27 C28 125.4(10) . . ?
N3 C27 H27 117.3 . . ?
C28 C27 H27 117.3 . . ?
C27 C28 C29 118.2(11) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C28 C29 C30 118.5(11) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 120.1(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N3 C31 C30 121.7(8) . . ?
N3 C31 C32 114.8(8) . . ?
C30 C31 C32 123.4(8) . . ?
N4 C32 C33 120.2(9) . . ?
N4 C32 C31 116.7(7) . . ?
C33 C32 C31 123.0(9) . . ?
C34 C33 C32 117.9(10) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C35 C34 C33 121.6(9) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 117.2(10) . . ?
C34 C35 H35 121.4 . . ?
C36 C35 H35 121.4 . . ?
N4 C36 C35 121.7(10) . . ?
N4 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
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 O2 1.966(5) . ?
Zn1 O8 1.982(5) 3_576 ?
Zn1 N1 2.051(7) . ?
Zn1 O10 2.152(5) . ?
Zn1 N2 2.165(7) . ?
Zn2 O3 2.052(5) 1_655 ?
Zn2 N3 2.059(7) . ?
Zn2 O7 2.098(7) . ?
Zn2 N4 2.106(7) . ?
Zn2 O6 2.254(7) . ?
Zn2 O4 2.272(5) 1_655 ?
Zn2 C11 2.507(9) . ?
Zn2 C4 2.506(7) 1_655 ?
N1 C17 1.342(12) . ?
N1 C21 1.382(11) . ?
N2 C26 1.309(11) . ?
N2 C22 1.342(10) . ?
N3 C27 1.341(11) . ?
N3 C31 1.340(9) . ?
N4 C32 1.324(10) . ?
N4 C36 1.329(11) . ?
O1 C1 1.212(9) . ?
O2 C1 1.284(9) . ?
O3 C4 1.262(9) . ?
O3 Zn2 2.052(5) 1_455 ?
O4 C4 1.238(9) . ?
O4 Zn2 2.272(5) 1_455 ?
O5 C9 1.410(8) . ?
O5 C8 1.419(8) . ?
O6 C11 1.228(11) . ?
O7 C11 1.259(11) . ?
O8 C15 1.272(9) . ?
O8 Zn1 1.981(5) 3_576 ?
O9 C15 1.219(10) . ?
O10 H1W 0.8500 . ?
O10 H2W 0.8500 . ?
C1 C2 1.529(9) . ?
C2 C8 1.384(9) . ?
C2 C3 1.388(9) . ?
C3 C5 1.386(10) . ?
C3 C4 1.499(9) . ?
C4 Zn2 2.506(7) 1_455 ?
C5 C6 1.386(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(10) . ?
C7 H7 0.9300 . ?
C9 C10 1.387(9) . ?
C9 C16 1.405(10) . ?
C10 C12 1.374(11) . ?
C10 C11 1.498(11) . ?
C12 C13 1.353(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(10) . ?
C13 H13 0.9300 . ?
C14 C16 1.363(10) . ?
C14 C15 1.496(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.412(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.351(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.466(12) . ?
C22 C23 1.396(11) . ?
C23 C24 1.384(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.360(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.469(11) . ?
C32 C33 1.408(10) . ?
C33 C34 1.375(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
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
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676
O10 H1W O4 0.85 1.95 2.795(8) 178.6 .
O10 H2W O8 0.85 2.47 2.986(8) 119.5 3_576
O10 H2W O9 0.85 1.79 2.642(8) 178.1 3_576
C17 H17 O10 0.93 2.44 3.029(13) 121.0 .
C23 H23 O3 0.93 2.61 3.163(10) 118.6 1_554
C30 H30 O1 0.93 2.34 3.240(11) 162.7 4_676
C33 H33 O1 0.93 2.46 3.366(12) 165.8 4_676
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 O2 C1 O1 12.9(9) . . . . ?
Zn1 O2 C1 C2 -166.9(4) . . . . ?
O1 C1 C2 C8 89.6(9) . . . . ?
O2 C1 C2 C8 -90.6(8) . . . . ?
O1 C1 C2 C3 -88.9(9) . . . . ?
O2 C1 C2 C3 90.9(9) . . . . ?
C8 C2 C3 C5 -0.3(12) . . . . ?
C1 C2 C3 C5 178.2(7) . . . . ?
C8 C2 C3 C4 -179.4(7) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
Zn2 O4 C4 O3 1.7(8) 1_455 . . . ?
Zn2 O4 C4 C3 -176.5(7) 1_455 . . . ?
Zn2 O3 C4 O4 -1.9(9) 1_455 . . . ?
Zn2 O3 C4 C3 176.4(6) 1_455 . . . ?
C5 C3 C4 O4 178.5(8) . . . . ?
C2 C3 C4 O4 -2.4(13) . . . . ?
C5 C3 C4 O3 0.3(12) . . . . ?
C2 C3 C4 O3 179.4(8) . . . . ?
C2 C3 C5 C6 1.2(13) . . . . ?
C4 C3 C5 C6 -179.7(8) . . . . ?
C3 C5 C6 C7 -0.9(14) . . . . ?
C5 C6 C7 C8 -0.2(13) . . . . ?
C6 C7 C8 C2 1.0(13) . . . . ?
C6 C7 C8 O5 -177.1(7) . . . . ?
C3 C2 C8 C7 -0.8(12) . . . . ?
C1 C2 C8 C7 -179.4(7) . . . . ?
C3 C2 C8 O5 177.3(7) . . . . ?
C1 C2 C8 O5 -1.2(10) . . . . ?
C9 O5 C8 C7 -59.6(9) . . . . ?
C9 O5 C8 C2 122.2(7) . . . . ?
C8 O5 C9 C10 106.8(8) . . . . ?
C8 O5 C9 C16 -71.8(8) . . . . ?
C16 C9 C10 C12 -2.2(13) . . . . ?
O5 C9 C10 C12 179.3(8) . . . . ?
C16 C9 C10 C11 171.2(8) . . . . ?
O5 C9 C10 C11 -7.3(13) . . . . ?
Zn2 O6 C11 O7 2.3(9) . . . . ?
Zn2 O6 C11 C10 179.7(7) . . . . ?
Zn2 O7 C11 O6 -2.4(9) . . . . ?
Zn2 O7 C11 C10 -179.9(6) . . . . ?
C12 C10 C11 O6 -131.0(10) . . . . ?
C9 C10 C11 O6 55.7(13) . . . . ?
C12 C10 C11 O7 46.5(13) . . . . ?
C9 C10 C11 O7 -126.8(9) . . . . ?
C9 C10 C12 C13 0.4(15) . . . . ?
C11 C10 C12 C13 -173.2(9) . . . . ?
C10 C12 C13 C14 1.3(16) . . . . ?
C12 C13 C14 C16 -1.2(14) . . . . ?
C12 C13 C14 C15 174.8(9) . . . . ?
Zn1 O8 C15 O9 -12.0(14) 3_576 . . . ?
Zn1 O8 C15 C14 168.0(5) 3_576 . . . ?
C16 C14 C15 O9 175.5(9) . . . . ?
C13 C14 C15 O9 -0.4(14) . . . . ?
C16 C14 C15 O8 -4.4(12) . . . . ?
C13 C14 C15 O8 179.6(8) . . . . ?
C13 C14 C16 C9 -0.5(12) . . . . ?
C15 C14 C16 C9 -176.5(7) . . . . ?
C10 C9 C16 C14 2.2(12) . . . . ?
O5 C9 C16 C14 -179.2(7) . . . . ?
C21 N1 C17 C18 -2.4(13) . . . . ?
Zn1 N1 C17 C18 -178.2(7) . . . . ?
N1 C17 C18 C19 2.4(15) . . . . ?
C17 C18 C19 C20 -1.0(16) . . . . ?
C18 C19 C20 C21 -0.4(16) . . . . ?
C17 N1 C21 C20 1.0(12) . . . . ?
Zn1 N1 C21 C20 177.1(6) . . . . ?
C17 N1 C21 C22 179.3(7) . . . . ?
Zn1 N1 C21 C22 -4.6(9) . . . . ?
C19 C20 C21 N1 0.4(14) . . . . ?
C19 C20 C21 C22 -177.7(8) . . . . ?
C26 N2 C22 C23 1.3(11) . . . . ?
Zn1 N2 C22 C23 172.8(6) . . . . ?
C26 N2 C22 C21 -176.1(7) . . . . ?
Zn1 N2 C22 C21 -4.6(8) . . . . ?
N1 C21 C22 N2 6.1(10) . . . . ?
C20 C21 C22 N2 -175.8(8) . . . . ?
N1 C21 C22 C23 -171.3(7) . . . . ?
C20 C21 C22 C23 6.9(13) . . . . ?
N2 C22 C23 C24 -1.8(12) . . . . ?
C21 C22 C23 C24 175.3(7) . . . . ?
C22 C23 C24 C25 1.0(12) . . . . ?
C23 C24 C25 C26 0.3(13) . . . . ?
C22 N2 C26 C25 0.2(13) . . . . ?
Zn1 N2 C26 C25 -170.3(6) . . . . ?
C24 C25 C26 N2 -0.9(14) . . . . ?
C31 N3 C27 C28 0.6(16) . . . . ?
Zn2 N3 C27 C28 175.2(9) . . . . ?
N3 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 0.8(19) . . . . ?
C28 C29 C30 C31 -2.2(18) . . . . ?
C27 N3 C31 C30 -2.0(12) . . . . ?
Zn2 N3 C31 C30 -177.3(7) . . . . ?
C27 N3 C31 C32 176.6(8) . . . . ?
Zn2 N3 C31 C32 1.3(9) . . . . ?
C29 C30 C31 N3 2.9(15) . . . . ?
C29 C30 C31 C32 -175.6(9) . . . . ?
C36 N4 C32 C33 1.4(11) . . . . ?
Zn2 N4 C32 C33 -177.4(6) . . . . ?
C36 N4 C32 C31 -177.2(7) . . . . ?
Zn2 N4 C32 C31 4.0(8) . . . . ?
N3 C31 C32 N4 -3.6(10) . . . . ?
C30 C31 C32 N4 175.0(8) . . . . ?
N3 C31 C32 C33 177.8(7) . . . . ?
C30 C31 C32 C33 -3.6(13) . . . . ?
N4 C32 C33 C34 -0.7(12) . . . . ?
C31 C32 C33 C34 177.8(8) . . . . ?
C32 C33 C34 C35 -0.4(14) . . . . ?
C33 C34 C35 C36 0.7(15) . . . . ?
C32 N4 C36 C35 -1.0(13) . . . . ?
Zn2 N4 C36 C35 177.6(6) . . . . ?
C34 C35 C36 N4 0.0(14) . . . . ?
