#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:06:36 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/61/7046161.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_7046161
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Cai, Yan'
'Qian, Zi-Yue'
'Wen, Min'
'Shi, Zi-Fa'
'Lv, Dong-Yu'
'Kirillov, Alexander M.'
_publ_section_title
;
 A new series of Co, Ni, Zn, and Cd metal-organic architectures driven by
 an unsymmetrical biphenyl-tricarboxylic acid: hydrothermal assembly,
 structural features and properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7431
_journal_page_last               7444
_journal_paper_doi               10.1039/c8dt01299g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C66 H46 N8 O22 Zn3'
_chemical_formula_weight         1499.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.037(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2162(4)
_cell_length_b                   23.1617(10)
_cell_length_c                   14.1043(7)
_cell_measurement_reflns_used    6223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.050
_cell_measurement_theta_min      3.264
_cell_volume                     3463.7(3)
_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 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6223
_diffrn_reflns_point_group_measured_fraction_full 0.724
_diffrn_reflns_point_group_measured_fraction_max 0.725
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.264
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_transmission_factor_max   0.766
_exptl_transmission_factor_min   0.732
_platon_squeeze_details
;
;
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 797 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.047(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0599
_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)+(0.1060P)²+6.2749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.415
_reflns_Friedel_fraction_full    0.437
_reflns_Friedel_fraction_max     0.437
_reflns_number_gt                3421
_reflns_number_total             4454
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01299g2.cif
_cod_data_source_block           334-1Zn
_cod_depositor_comments
'Adding full bibliography for 7046153--7046164.cif.'
_cod_database_code               7046161
_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   0.739
_shelx_estimated_absorpt_t_max   0.776
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Zn1 Zn 0.84512(10) 0.27676(6) 0.70067(8) 0.0476(3) Uani 1 1 d . . .
Zn2 Zn 0.0000 0.47885(7) 0.5000 0.0502(5) Uani 1 2 d S T P
N1 N 0.7267(13) 0.1933(6) 1.0642(8) 0.085(4) Uani 1 1 d . . .
N2 N 0.8347(9) 0.2316(6) 0.5696(8) 0.070(3) Uani 1 1 d . . .
N3 N 0.8350(8) 0.1885(4) 0.7430(7) 0.054(2) Uani 1 1 d . . .
N4 N 0.0002(9) 0.5493(5) 0.5954(8) 0.066(3) Uani 1 1 d . . .
O1 O 0.6770(7) 0.3003(3) 0.7046(5) 0.0519(18) Uani 1 1 d . . .
O2 O 0.6431(8) 0.3863(4) 0.6292(7) 0.081(3) Uani 1 1 d . . .
O3 O 0.1819(7) 0.4458(3) 0.5330(6) 0.0562(19) Uani 1 1 d . . .
O4 O 0.0746(7) 0.4186(4) 0.6297(7) 0.070(2) Uani 1 1 d . . .
O5 O 1.0415(9) 0.3009(5) 1.1648(7) 0.099(3) Uani 1 1 d . . .
O6 O 0.9164(8) 0.2495(6) 1.2183(7) 0.117(5) Uani 1 1 d . . .
O7 O 0.8166(15) 0.1629(6) 1.0690(11) 0.138(6) Uani 1 1 d . . .
O8 O 0.6438(10) 0.1836(6) 1.0983(11) 0.132(5) Uani 1 1 d . . .
O9 O 0.8734(9) 0.3535(5) 0.6330(10) 0.121(5) Uani 1 1 d . . .
H9A H 0.9363 0.3738 0.6327 0.145 Uiso 1 1 d R U .
H9B H 0.8008 0.3640 0.6329 0.145 Uiso 1 1 d R U .
O10 O 0.0612(19) 0.4369(8) 0.1676(11) 0.182(7) Uani 1 1 d D . .
H10A H 0.0553 0.4003 0.1663 0.219 Uiso 1 1 d R U .
H10B H 0.0635 0.4158 0.2187 0.219 Uiso 1 1 d DR U .
O11 O 0.696(3) 0.4941(9) 0.7131(17) 0.269(13) Uani 1 1 d . . .
H11A H 0.7642 0.4775 0.7467 0.322 Uiso 1 1 d R U .
H11B H 0.6785 0.4607 0.6872 0.322 Uiso 1 1 d R U .
C1 C 0.6176(9) 0.3470(5) 0.6807(7) 0.051(3) Uani 1 1 d . . .
C2 C 0.5047(8) 0.3558(4) 0.7137(7) 0.039(2) Uani 1 1 d . . .
C3 C 0.3970(9) 0.3808(4) 0.6484(7) 0.042(2) Uani 1 1 d . . .
H3 H 0.3966 0.3927 0.5854 0.051 Uiso 1 1 calc R U .
C4 C 0.2890(9) 0.3883(5) 0.6755(8) 0.048(2) Uani 1 1 d . . .
C5 C 0.1759(10) 0.4194(4) 0.6078(9) 0.050(3) Uani 1 1 d . . .
C6 C 0.2878(10) 0.3667(7) 0.7663(9) 0.069(4) Uani 1 1 d . . .
H6 H 0.2141 0.3681 0.7828 0.083 Uiso 1 1 calc R U .
C7 C 0.3945(10) 0.3433(6) 0.8322(8) 0.067(4) Uani 1 1 d . . .
H7 H 0.3934 0.3316 0.8950 0.081 Uiso 1 1 calc R U .
C8 C 0.5067(10) 0.3362(5) 0.8082(7) 0.053(3) Uani 1 1 d . . .
C9 C 0.6210(9) 0.3167(5) 0.8890(7) 0.050(3) Uani 1 1 d . . .
C10 C 0.6215(10) 0.2643(5) 0.9382(7) 0.050(3) Uani 1 1 d . . .
H10 H 0.5529 0.2393 0.9179 0.060 Uiso 1 1 calc R U .
C11 C 0.7276(10) 0.2509(5) 1.0182(7) 0.055(3) Uani 1 1 d . . .
C12 C 0.8303(9) 0.2863(6) 1.0568(7) 0.052(3) Uani 1 1 d . . .
C13 C 0.9370(11) 0.2766(8) 1.1538(7) 0.070(3) Uani 1 1 d . . .
C14 C 0.8263(10) 0.3380(6) 1.0034(7) 0.060(3) Uani 1 1 d . . .
H14 H 0.8947 0.3631 1.0231 0.073 Uiso 1 1 calc R U .
C15 C 0.7231(10) 0.3519(6) 0.9228(8) 0.056(3) Uani 1 1 d . . .
H15 H 0.7230 0.3867 0.8899 0.067 Uiso 1 1 calc R U .
C16 C 0.8313(14) 0.2536(8) 0.4807(11) 0.096(5) Uani 1 1 d . U .
H16 H 0.8302 0.2935 0.4721 0.115 Uiso 1 1 calc R U .
C17 C 0.8295(18) 0.2165(11) 0.3990(15) 0.113(4) Uani 1 1 d . U .
H17 H 0.8258 0.2326 0.3376 0.136 Uiso 1 1 calc R U .
C18 C 0.8327(19) 0.1651(11) 0.4087(15) 0.113(4) Uani 1 1 d . U .
H18 H 0.8339 0.1427 0.3543 0.136 Uiso 1 1 calc R U .
C19 C 0.8348(15) 0.1377(9) 0.4935(14) 0.098(4) Uani 1 1 d . U .
C20 C 0.8362(10) 0.1742(6) 0.5757(10) 0.064(4) Uani 1 1 d . . .
C21 C 0.8406(14) 0.0755(9) 0.5235(15) 0.098(4) Uani 1 1 d . U .
H21 H 0.8360 0.0489 0.4730 0.118 Uiso 1 1 calc R U .
C22 C 0.8506(16) 0.0552(9) 0.6051(15) 0.104(3) Uani 1 1 d . U .
H22 H 0.8609 0.0155 0.6144 0.124 Uiso 1 1 calc R U .
C23 C 0.8470(16) 0.0907(8) 0.6882(16) 0.103(3) Uani 1 1 d . U .
C24 C 0.8408(10) 0.1507(6) 0.6735(11) 0.068(4) Uani 1 1 d . . .
C25 C 0.8521(16) 0.0734(9) 0.7816(16) 0.105(3) Uani 1 1 d . U .
H25 H 0.8587 0.0340 0.7953 0.126 Uiso 1 1 calc R U .
C26 C 0.848(2) 0.1086(10) 0.8542(17) 0.127(7) Uani 1 1 d . U .
H26 H 0.8489 0.0945 0.9161 0.152 Uiso 1 1 calc R U .
C27 C 0.8431(14) 0.1686(7) 0.8340(12) 0.088(4) Uani 1 1 d . U .
H27 H 0.8455 0.1946 0.8848 0.105 Uiso 1 1 calc R U .
C28 C 0.0002(15) 0.5458(10) 0.6904(11) 0.106(6) Uani 1 1 d . . .
H28 H -0.0004 0.5107 0.7225 0.127 Uiso 1 1 calc R U .
C29 C 0.001(2) 0.6027(14) 0.7401(13) 0.142(10) Uani 1 1 d . . .
H29 H 0.0052 0.6043 0.8069 0.170 Uiso 1 1 calc R U .
C30 C -0.003(2) 0.6457(12) 0.694(2) 0.131(8) Uani 1 1 d . U .
H30 H -0.0119 0.6792 0.7276 0.158 Uiso 1 1 calc R U .
C31 C 0.0028(13) 0.6541(7) 0.6033(15) 0.091(4) Uani 1 1 d . U .
C32 C 0.0010(11) 0.6012(5) 0.5499(9) 0.061(3) Uani 1 1 d . U .
C33 C 0.0012(16) 0.7058(7) 0.5409(12) 0.097(5) Uani 1 1 d . U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O5 Zn1 O1 102.4(4) 2_757 .
O5 Zn1 O9 93.0(5) 2_757 .
O1 Zn1 O9 93.8(3) . .
O5 Zn1 N2 144.8(4) 2_757 .
O1 Zn1 N2 112.5(3) . .
O9 Zn1 N2 89.7(6) . .
O5 Zn1 N3 94.5(4) 2_757 .
O1 Zn1 N3 96.7(3) . .
O9 Zn1 N3 165.5(4) . .
N2 Zn1 N3 77.1(4) . .
O3 Zn2 O3 137.0(4) 2_556 .
O3 Zn2 N4 110.1(3) 2_556 2_556
O3 Zn2 N4 102.9(3) . 2_556
O3 Zn2 N4 102.9(3) 2_556 .
O3 Zn2 N4 110.1(3) . .
N4 Zn2 N4 79.0(6) 2_556 .
O3 Zn2 O4 60.7(3) 2_556 2_556
O3 Zn2 O4 91.8(3) . 2_556
N4 Zn2 O4 92.2(4) 2_556 2_556
N4 Zn2 O4 157.7(3) . 2_556
O3 Zn2 O4 91.8(3) 2_556 .
O3 Zn2 O4 60.7(3) . .
N4 Zn2 O4 157.7(3) 2_556 .
N4 Zn2 O4 92.2(4) . .
O4 Zn2 O4 102.7(5) 2_556 .
O3 Zn2 C5 30.0(3) 2_556 2_556
O3 Zn2 C5 117.3(3) . 2_556
N4 Zn2 C5 101.7(4) 2_556 2_556
N4 Zn2 C5 130.9(3) . 2_556
O4 Zn2 C5 30.7(3) 2_556 2_556
O4 Zn2 C5 99.6(3) . 2_556
O8 N1 O7 127.4(13) . .
O8 N1 C11 117.4(12) . .
O7 N1 C11 115.0(12) . .
C20 N2 C16 115.8(13) . .
C20 N2 Zn1 116.5(9) . .
C16 N2 Zn1 127.7(12) . .
C27 N3 C24 118.4(13) . .
C27 N3 Zn1 127.1(10) . .
C24 N3 Zn1 113.6(9) . .
C28 N4 C32 121.7(13) . .
C28 N4 Zn2 126.0(12) . .
C32 N4 Zn2 112.3(8) . .
C1 O1 Zn1 131.0(6) . .
C5 O3 Zn2 92.8(6) . .
C5 O4 Zn2 85.3(6) . .
C13 O5 Zn1 105.7(8) . 2_757
Zn1 O9 H9A 136.4 . .
Zn1 O9 H9B 87.6 . .
H9A O9 H9B 129.5 . .
H10A O10 H10B 55.6 . .
H11A O11 H11B 82.4 . .
O1 C1 O2 125.4(10) . .
O1 C1 C2 117.5(9) . .
O2 C1 C2 117.1(10) . .
C8 C2 C3 120.5(8) . .
C8 C2 C1 119.9(8) . .
C3 C2 C1 119.5(8) . .
C2 C3 C4 121.2(8) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C6 C4 C3 118.7(9) . .
C6 C4 C5 120.2(9) . .
C3 C4 C5 121.1(9) . .
O3 C5 O4 121.0(10) . .
O3 C5 C4 120.6(9) . .
O4 C5 C4 118.4(10) . .
C7 C6 C4 120.3(9) . .
C7 C6 H6 119.9 . .
C4 C6 H6 119.9 . .
C6 C7 C8 122.3(9) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C2 C8 C7 116.8(9) . .
C2 C8 C9 124.8(9) . .
C7 C8 C9 117.8(8) . .
C15 C9 C10 118.7(10) . .
C15 C9 C8 120.4(10) . .
C10 C9 C8 120.6(10) . .
C11 C10 C9 117.6(11) . .
C11 C10 H10 121.2 . .
C9 C10 H10 121.2 . .
C12 C11 C10 125.3(10) . .
C12 C11 N1 119.2(10) . .
C10 C11 N1 115.5(11) . .
C11 C12 C14 114.8(9) . .
C11 C12 C13 125.7(12) . .
C14 C12 C13 119.3(12) . .
O6 C13 O5 123.0(11) . .
O6 C13 C12 118.5(12) . .
O5 C13 C12 118.2(11) . .
C15 C14 C12 121.0(12) . .
C15 C14 H14 119.5 . .
C12 C14 H14 119.5 . .
C9 C15 C14 122.5(12) . .
C9 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
N2 C16 C17 120.8(18) . .
N2 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 121(2) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 124(2) . .
C17 C18 H18 117.9 . .
C19 C18 H18 117.9 . .
C18 C19 C20 115.6(19) . .
C18 C19 C21 133.8(18) . .
C20 C19 C21 110.6(17) . .
N2 C20 C19 122.8(15) . .
N2 C20 C24 115.2(10) . .
C19 C20 C24 122.0(15) . .
C22 C21 C19 128.5(18) . .
C22 C21 H21 115.7 . .
C19 C21 H21 115.7 . .
C21 C22 C23 122(2) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C25 C23 C24 114.8(17) . .
C25 C23 C22 128.0(19) . .
C24 C23 C22 117.2(18) . .
N3 C24 C23 123.6(15) . .
N3 C24 C20 117.0(13) . .
C23 C24 C20 119.4(13) . .
C23 C25 C26 125(2) . .
C23 C25 H25 117.7 . .
C26 C25 H25 117.7 . .
C25 C26 C27 117.4(19) . .
C25 C26 H26 121.3 . .
C27 C26 H26 121.3 . .
N3 C27 C26 121.1(17) . .
N3 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
N4 C28 C29 114.3(19) . .
N4 C28 H28 122.8 . .
C29 C28 H28 122.8 . .
C30 C29 C28 120(2) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.2 . .
C29 C30 C31 131(3) . .
C29 C30 H30 114.6 . .
C31 C30 H30 114.6 . .
C30 C31 C32 112.7(19) . .
C30 C31 C33 134.6(18) . .
C32 C31 C33 112.5(15) . .
N4 C32 C32 118.2(7) . 2_556
N4 C32 C31 120.5(13) . .
C32 C32 C31 121.3(10) 2_556 .
C33 C33 C31 126.2(9) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.989(9) 2_757
Zn1 O1 1.982(7) .
Zn1 O9 2.089(10) .
Zn1 N2 2.093(11) .
Zn1 N3 2.143(10) .
Zn2 O3 2.084(7) 2_556
Zn2 O3 2.084(7) .
Zn2 N4 2.114(10) 2_556
Zn2 N4 2.114(10) .
Zn2 O4 2.235(8) 2_556
Zn2 O4 2.235(8) .
Zn2 C5 2.478(11) 2_556
N1 O8 1.200(13) .
N1 O7 1.214(15) .
N1 C11 1.485(16) .
N2 C20 1.333(18) .
N2 C16 1.343(17) .
N3 C27 1.338(16) .
N3 C24 1.332(15) .
N4 C28 1.342(17) .
N4 C32 1.363(17) .
O1 C1 1.256(13) .
O2 C1 1.255(13) .
O3 C5 1.241(13) .
O4 C5 1.270(12) .
O5 C13 1.264(16) .
O5 Zn1 1.989(9) 2_757
O6 C13 1.188(15) .
O9 H9A 0.8500 .
O9 H9B 0.8501 .
O10 H10A 0.8503 .
O10 H10B 0.8638 .
O11 H11A 0.8499 .
O11 H11B 0.8503 .
C1 C2 1.498(13) .
C2 C8 1.403(13) .
C2 C3 1.384(13) .
C3 C4 1.395(13) .
C3 H3 0.9300 .
C4 C6 1.379(15) .
C4 C5 1.500(14) .
C6 C7 1.365(15) .
C6 H6 0.9300 .
C7 C8 1.414(14) .
C7 H7 0.9300 .
C8 C9 1.481(14) .
C9 C15 1.359(15) .
C9 C10 1.399(15) .
C10 C11 1.381(14) .
C10 H10 0.9300 .
C11 C12 1.374(16) .
C12 C14 1.408(17) .
C12 C13 1.512(14) .
C14 C15 1.370(14) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.43(2) .
C16 H16 0.9300 .
C17 C18 1.20(3) .
C17 H17 0.9300 .
C18 C19 1.35(3) .
C18 H18 0.9300 .
C19 C20 1.431(19) .
C19 C21 1.50(3) .
C20 C24 1.47(2) .
C21 C22 1.21(2) .
C21 H21 0.9300 .
C22 C23 1.44(2) .
C22 H22 0.9300 .
C23 C25 1.36(2) .
C23 C24 1.40(2) .
C25 C26 1.32(3) .
C25 H25 0.9300 .
C26 C27 1.42(2) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.49(3) .
C28 H28 0.9300 .
C29 C30 1.18(3) .
C29 H29 0.9300 .
C30 C31 1.32(3) .
C30 H30 0.9300 .
C31 C32 1.436(19) .
C31 C33 1.48(2) .
C32 C32 1.40(3) 2_556
C33 C33 1.15(3) 2_556
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
C28 H28 O10 0.93 2.55 3.43(3) 158.2 2_556
C17 H17 O6 0.93 2.27 3.11(2) 149.9 1_554
C16 H16 O9 0.93 2.57 3.09(2) 115.5 .
C10 H10 O8 0.93 2.50 3.408(17) 164.9 2_657
O11 H11B O2 0.85 1.89 2.74(2) 178.8 .
O11 H11A O10 0.85 2.15 3.00(3) 179.0 2_656
O10 H10B O9 0.86 2.45 3.29(2) 165.4 2_656
O10 H10A O5 0.85 2.31 3.16(2) 179.2 1_454
O9 H9B O2 0.85 1.83 2.677(12) 178.5 .
O9 H9B O1 0.85 2.46 2.973(11) 119.7 .
O9 H9A O4 0.85 1.88 2.727(12) 179.0 1_655
C28 H28 O10 0.93 2.55 3.43(3) 158.2 2_556
C17 H17 O6 0.93 2.27 3.11(2) 149.9 1_554
C16 H16 O9 0.93 2.57 3.09(2) 115.5 .
C10 H10 O8 0.93 2.50 3.408(17) 164.9 2_657
O11 H11B O2 0.85 1.89 2.74(2) 178.8 .
O11 H11A O10 0.85 2.15 3.00(3) 179.0 2_656
O10 H10B O9 0.86 2.45 3.29(2) 165.4 2_656
O10 H10A O5 0.85 2.31 3.16(2) 179.2 1_454
O9 H9B O2 0.85 1.83 2.677(12) 178.5 .
O9 H9B O1 0.85 2.46 2.973(11) 119.7 .
O9 H9A O4 0.85 1.88 2.727(12) 179.0 1_655
O9 H9A O4 0.85 1.88 2.727(12) 179.0 1_655
O9 H9B O1 0.85 2.46 2.973(11) 119.7 .
O9 H9B O2 0.85 1.83 2.677(12) 178.5 .
O10 H10A O5 0.85 2.31 3.16(2) 179.2 1_454
O10 H10B O9 0.86 2.45 3.29(2) 165.4 2_656
O11 H11A O10 0.85 2.15 3.00(3) 179.0 2_656
O11 H11B O2 0.85 1.89 2.74(2) 178.8 .
C10 H10 O8 0.93 2.50 3.408(17) 164.9 2_657
C16 H16 O9 0.93 2.57 3.09(2) 115.5 .
C17 H17 O6 0.93 2.27 3.11(2) 149.9 1_554
C28 H28 O10 0.93 2.55 3.43(3) 158.2 2_556
O9 H9A O4 0.85 1.88 2.727(12) 179.0 1_655
O9 H9B O1 0.85 2.46 2.973(11) 119.7 .
O9 H9B O2 0.85 1.83 2.677(12) 178.5 .
O10 H10A O5 0.85 2.31 3.16(2) 179.2 1_454
O10 H10B O9 0.86 2.45 3.29(2) 165.4 2_656
O11 H11A O10 0.85 2.15 3.00(3) 179.0 2_656
O11 H11B O2 0.85 1.89 2.74(2) 178.8 .
C10 H10 O8 0.93 2.50 3.408(17) 164.9 2_657
C16 H16 O9 0.93 2.57 3.09(2) 115.5 .
C17 H17 O6 0.93 2.27 3.11(2) 149.9 1_554
C28 H28 O10 0.93 2.55 3.43(3) 158.2 2_556
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_4
Zn1 O1 C1 O2 15.2(17) . .
Zn1 O1 C1 C2 -166.7(6) . .
O1 C1 C2 C8 37.9(15) . .
O2 C1 C2 C8 -143.8(11) . .
O1 C1 C2 C3 -138.9(10) . .
O2 C1 C2 C3 39.4(15) . .
C8 C2 C3 C4 1.5(16) . .
C1 C2 C3 C4 178.3(10) . .
C2 C3 C4 C6 -4.5(17) . .
C2 C3 C4 C5 175.2(9) . .
Zn2 O3 C5 O4 4.6(11) . .
Zn2 O3 C5 C4 -174.7(8) . .
Zn2 O4 C5 O3 -4.3(10) . .
Zn2 O4 C5 C4 175.1(8) . .
C6 C4 C5 O3 170.0(12) . .
C3 C4 C5 O3 -9.7(16) . .
C6 C4 C5 O4 -9.4(16) . .
C3 C4 C5 O4 171.0(10) . .
C3 C4 C6 C7 6(2) . .
C5 C4 C6 C7 -173.6(13) . .
C4 C6 C7 C8 -5(2) . .
C3 C2 C8 C7 0.1(17) . .
C1 C2 C8 C7 -176.7(12) . .
C3 C2 C8 C9 -170.8(11) . .
C1 C2 C8 C9 12.4(18) . .
C6 C7 C8 C2 2(2) . .
C6 C7 C8 C9 173.1(13) . .
C2 C8 C9 C15 55.6(17) . .
C7 C8 C9 C15 -115.2(13) . .
C2 C8 C9 C10 -130.5(11) . .
C7 C8 C9 C10 58.7(16) . .
C15 C9 C10 C11 -0.9(14) . .
C8 C9 C10 C11 -174.8(9) . .
C9 C10 C11 C12 3.6(15) . .
C9 C10 C11 N1 -176.5(9) . .
O8 N1 C11 C12 120.1(14) . .
O7 N1 C11 C12 -54.8(17) . .
O8 N1 C11 C10 -59.9(16) . .
O7 N1 C11 C10 125.3(14) . .
C10 C11 C12 C14 -4.8(15) . .
N1 C11 C12 C14 175.3(9) . .
C10 C11 C12 C13 169.5(10) . .
N1 C11 C12 C13 -10.4(16) . .
Zn1 O5 C13 O6 5(2) 2_757 .
Zn1 O5 C13 C12 -179.4(10) 2_757 .
C11 C12 C13 O6 -27(2) . .
C14 C12 C13 O6 147.4(15) . .
C11 C12 C13 O5 157.9(13) . .
C14 C12 C13 O5 -28.1(18) . .
C11 C12 C14 C15 3.4(15) . .
C13 C12 C14 C15 -171.2(10) . .
C10 C9 C15 C14 -0.2(16) . .
C8 C9 C15 C14 173.7(10) . .
C12 C14 C15 C9 -1.1(17) . .
C20 N2 C16 C17 0(2) . .
Zn1 N2 C16 C17 177.3(11) . .
N2 C16 C17 C18 -1(3) . .
C16 C17 C18 C19 2(4) . .
C17 C18 C19 C20 -2(3) . .
C17 C18 C19 C21 -179(2) . .
C16 N2 C20 C19 0.2(19) . .
Zn1 N2 C20 C19 -177.4(10) . .
C16 N2 C20 C24 179.6(10) . .
Zn1 N2 C20 C24 2.0(14) . .
C18 C19 C20 N2 0(2) . .
C21 C19 C20 N2 178.5(13) . .
C18 C19 C20 C24 -178.9(13) . .
C21 C19 C20 C24 -0.9(19) . .
C18 C19 C21 C22 175(2) . .
C20 C19 C21 C22 -3(3) . .
C19 C21 C22 C23 6(3) . .
C21 C22 C23 C25 177.2(19) . .
C21 C22 C23 C24 -5(3) . .
C27 N3 C24 C23 4.2(18) . .
Zn1 N3 C24 C23 174.2(11) . .
C27 N3 C24 C20 -177.8(10) . .
Zn1 N3 C24 C20 -7.8(12) . .
C25 C23 C24 N3 -3(2) . .
C22 C23 C24 N3 178.9(13) . .
C25 C23 C24 C20 179.4(13) . .
C22 C23 C24 C20 1(2) . .
N2 C20 C24 N3 4.1(15) . .
C19 C20 C24 N3 -176.5(11) . .
N2 C20 C24 C23 -177.9(12) . .
C19 C20 C24 C23 1.5(19) . .
C24 C23 C25 C26 2(3) . .
C22 C23 C25 C26 -180.0(19) . .
C23 C25 C26 C27 -2(3) . .
C24 N3 C27 C26 -5(2) . .
Zn1 N3 C27 C26 -173.2(13) . .
C25 C26 C27 N3 4(3) . .
C32 N4 C28 C29 0.0(19) . .
Zn2 N4 C28 C29 179.6(11) . .
N4 C28 C29 C30 3(3) . .
C28 C29 C30 C31 -7(5) . .
C29 C30 C31 C32 7(4) . .
C29 C30 C31 C33 -178(3) . .
C28 N4 C32 C32 -179.1(14) . 2_556
Zn2 N4 C32 C32 1.3(17) . 2_556
C28 N4 C32 C31 0.5(18) . .
Zn2 N4 C32 C31 -179.2(10) . .
C30 C31 C32 N4 -3(2) . .
C33 C31 C32 N4 -179.0(12) . .
C30 C31 C32 C32 176.2(17) . 2_556
C33 C31 C32 C32 1(2) . 2_556
C30 C31 C33 C33 -174(3) . 2_556
C32 C31 C33 C33 0(3) . 2_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 0.006 0.000 221 19 ' '
2 -0.013 0.506 0.000 221 19 ' '
3 0.000 0.973 0.500 9 1 ' '
4 0.500 0.473 0.500 9 1 ' '
