#------------------------------------------------------------------------------
#$Date: 2022-01-01 02:11:09 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244120.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_7244120
loop_
_publ_author_name
'Bai, Ye'
'Zhang, Mei-li'
'Wang, Bo-Tao'
'Ren, Yi-Xia'
'Zhao, Yu-Chao'
'Yang, Hua'
'Yang, Xiaogang'
_publ_section_title
;
 Four MOFs with isomeric ligands as fluorescent probes for highly
 selective, sensitive and stable detection of antibiotics in water
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              169
_journal_page_last               181
_journal_paper_doi               10.1039/D1CE01261D
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C44 H40 N8 O10 Zn2'
_chemical_formula_weight         971.58
_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-2018/3
_audit_update_record
;
2021-11-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9711(4)
_cell_length_b                   38.293(2)
_cell_length_c                   13.9006(7)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.59
_cell_volume                     4216.0(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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0291
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.063
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       rod
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6628
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7706
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0372P)²+2.3533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5773
_reflns_number_total             7706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01261d2.cif
_cod_data_source_block           1_a_CCDC1
_cod_original_cell_volume        4215.9(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7244120
_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_min   0.794
_shelx_estimated_absorpt_t_max   0.942
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 0.37154(5) 0.52051(2) 0.25071(3) 0.04366(12) Uani 1 1 d . . . . .
Zn2 Zn 0.13770(6) 0.76967(2) 0.20044(3) 0.05061(13) Uani 1 1 d . U . . .
O1 O 0.5386(3) 0.50181(6) 0.35009(18) 0.0538(6) Uani 1 1 d . . . . .
O2 O 0.3598(3) 0.45807(6) 0.35235(19) 0.0641(7) Uani 1 1 d . . . . .
O3 O -0.0092(3) 0.82067(7) 0.18133(19) 0.0669(7) Uani 1 1 d . . . . .
O4 O -0.0533(4) 0.77825(7) 0.0801(2) 0.0916(9) Uani 1 1 d . U . . .
O5 O 0.4974(3) 0.55387(6) 0.17946(18) 0.0618(7) Uani 1 1 d . . . . .
O6 O 0.4691(3) 0.59541(7) 0.28540(19) 0.0668(7) Uani 1 1 d . . . . .
O7 O 0.2892(4) 0.71951(8) 0.1613(2) 0.0792(8) Uani 1 1 d . U . . .
O8 O 0.3317(5) 0.77090(8) 0.1095(2) 0.0955(8) Uani 1 1 d . U . . .
N8 N 0.2174(4) 0.99072(7) 0.36542(19) 0.0456(7) Uani 1 1 d . . . . .
O9 O 0.3790(4) 0.39079(8) 0.2557(2) 0.0680(8) Uani 1 1 d D . . . .
H9D H 0.442(5) 0.3742(9) 0.280(3) 0.092(17) Uiso 1 1 d D . . . .
H9C H 0.403(6) 0.4108(7) 0.281(3) 0.12(2) Uiso 1 1 d D . . . .
O10 O 0.3575(4) 0.66561(11) 0.3058(2) 0.0859(10) Uani 1 1 d D . . . .
H10B H 0.406(5) 0.6461(6) 0.299(3) 0.094(17) Uiso 1 1 d D . . . .
H10A H 0.355(6) 0.6747(12) 0.2500(17) 0.11(2) Uiso 1 1 d D . . . .
N1 N 0.1651(3) 0.53768(7) 0.30634(19) 0.0436(6) Uani 1 1 d . . . . .
N2 N -0.0167(3) 0.57132(7) 0.37018(19) 0.0412(6) Uani 1 1 d . . . . .
N3 N -0.1291(3) 0.69566(7) 0.34913(19) 0.0422(6) Uani 1 1 d . . . . .
N4 N -0.0264(3) 0.73818(7) 0.2665(2) 0.0464(7) Uani 1 1 d . . . . .
N5 N 0.2800(3) 0.78848(7) 0.32062(19) 0.0439(7) Uani 1 1 d . . . . .
N6 N 0.4018(3) 0.82490(6) 0.42941(17) 0.0367(6) Uani 1 1 d . . . . .
N7 N 0.3442(3) 0.95054(6) 0.46033(18) 0.0392(6) Uani 1 1 d . . . . .
C1 C -0.0909(5) 0.80785(9) 0.1096(3) 0.0563(10) Uani 1 1 d . . . . .
C2 C 0.7377(5) 0.32665(9) 0.4450(3) 0.0626(11) Uani 1 1 d . . . . .
H2A H 0.719394 0.327982 0.512705 0.075 Uiso 1 1 calc R U . . .
H2AB H 0.839347 0.313053 0.440923 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7654(4) 0.36272(9) 0.4090(3) 0.0493(9) Uani 1 1 d . . . . .
C4 C 0.8583(5) 0.36867(12) 0.3330(3) 0.0706(12) Uani 1 1 d . . . . .
H4 H 0.910946 0.350035 0.305666 0.085 Uiso 1 1 calc R U . . .
C5 C 0.8747(6) 0.40211(14) 0.2964(4) 0.0861(14) Uani 1 1 d . . . . .
H5 H 0.936884 0.405771 0.244616 0.103 Uiso 1 1 calc R U . . .
C6 C 0.7984(5) 0.42979(11) 0.3372(3) 0.0717(12) Uani 1 1 d . . . . .
H6 H 0.809162 0.452159 0.312624 0.086 Uiso 1 1 calc R U . . .
C7 C 0.7063(4) 0.42475(8) 0.4141(2) 0.0469(8) Uani 1 1 d . . . . .
C8 C 0.6911(4) 0.39119(8) 0.4488(2) 0.0431(8) Uani 1 1 d . . . . .
H8 H 0.628882 0.387611 0.500672 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6176(5) 0.45498(9) 0.4574(3) 0.0578(10) Uani 1 1 d . . . . .
H9A H 0.557690 0.446489 0.509687 0.069 Uiso 1 1 calc R U . . .
H9AB H 0.700666 0.471905 0.484058 0.069 Uiso 1 1 calc R U . . .
C10 C 0.4942(5) 0.47245(8) 0.3818(2) 0.0478(8) Uani 1 1 d . . . . .
C11 C 0.5302(4) 0.58355(9) 0.2151(2) 0.0438(8) Uani 1 1 d . . . . .
C12 C 0.6515(4) 0.60572(9) 0.1655(3) 0.0507(9) Uani 1 1 d . . . . .
H12A H 0.716654 0.620029 0.213707 0.061 Uiso 1 1 calc R U . . .
H12B H 0.729609 0.590504 0.136899 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5661(4) 0.62914(8) 0.0878(2) 0.0396(7) Uani 1 1 d . . . . .
C14 C 0.4868(4) 0.61548(9) 0.0017(2) 0.0495(9) Uani 1 1 d . . . . .
H14 H 0.483476 0.591454 -0.008151 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4135(5) 0.63749(11) -0.0687(3) 0.0580(10) Uani 1 1 d . . . . .
H15 H 0.362321 0.628264 -0.126591 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4146(5) 0.67321(10) -0.0546(2) 0.0571(10) Uani 1 1 d . . . . .
H16 H 0.363434 0.687762 -0.102887 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4910(4) 0.68748(9) 0.0303(2) 0.0472(8) Uani 1 1 d . . . . .
C18 C 0.5672(4) 0.66495(8) 0.1001(2) 0.0427(8) Uani 1 1 d . . . . .
H18 H 0.620920 0.674266 0.157201 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4927(5) 0.72624(9) 0.0481(3) 0.0633(10) Uani 1 1 d . . . . .
H19A H 0.474007 0.738096 -0.013846 0.076 Uiso 1 1 calc R U . . .
H19B H 0.603979 0.732838 0.078101 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3634(5) 0.73893(11) 0.1111(3) 0.0629(9) Uani 1 1 d . U . . .
C21 C 0.1337(4) 0.56937(8) 0.3359(2) 0.0371(7) Uani 1 1 d . . . . .
H21 H 0.207001 0.588169 0.333350 0.045 Uiso 1 1 calc R U . . .
C22 C 0.0265(5) 0.51839(10) 0.3233(3) 0.0712(12) Uani 1 1 d . . . . .
H22 H 0.012449 0.494719 0.309736 0.085 Uiso 1 1 calc R U . . .
C23 C -0.0853(5) 0.53845(10) 0.3620(3) 0.0695(12) Uani 1 1 d . . . . .
H23 H -0.189288 0.531519 0.379831 0.083 Uiso 1 1 calc R U . . .
C24 C -0.0894(4) 0.60188(8) 0.4078(2) 0.0395(7) Uani 1 1 d . . . . .
C25 C -0.0683(4) 0.63350(8) 0.3631(2) 0.0371(7) Uani 1 1 d . . . . .
H25 H -0.005253 0.635037 0.310890 0.045 Uiso 1 1 calc R U . . .
C26 C -0.1432(4) 0.66293(8) 0.3976(2) 0.0406(7) Uani 1 1 d . . . . .
C27 C -0.2343(4) 0.66093(10) 0.4762(3) 0.0555(9) Uani 1 1 d . . . . .
H27 H -0.282760 0.680848 0.499562 0.067 Uiso 1 1 calc R U . . .
C28 C -0.2524(5) 0.62908(11) 0.5192(3) 0.0602(10) Uani 1 1 d . . . . .
H28 H -0.313876 0.627620 0.572138 0.072 Uiso 1 1 calc R U . . .
C29 C -0.1815(4) 0.59916(10) 0.4858(2) 0.0524(9) Uani 1 1 d . . . . .
H29 H -0.195379 0.577694 0.515183 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0046(4) 0.70754(8) 0.3085(2) 0.0432(8) Uani 1 1 d . . . . .
H30 H 0.106588 0.695678 0.309753 0.052 Uiso 1 1 calc R U . . .
C31 C -0.1891(5) 0.74587(9) 0.2813(3) 0.0555(9) Uani 1 1 d . . . . .
H31 H -0.246416 0.766031 0.259606 0.067 Uiso 1 1 calc R U . . .
C32 C -0.2544(5) 0.72030(9) 0.3316(3) 0.0561(10) Uani 1 1 d . . . . .
H32 H -0.362395 0.719417 0.350698 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3542(4) 0.76977(8) 0.3985(3) 0.0502(9) Uani 1 1 d . . . . .
H33 H 0.353200 0.745563 0.403755 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3110(4) 0.82142(8) 0.3423(2) 0.0424(8) Uani 1 1 d . . . . .
H34 H 0.274739 0.840044 0.302262 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4281(4) 0.79154(8) 0.4656(3) 0.0507(9) Uani 1 1 d . . . . .
H35 H 0.485993 0.785396 0.524989 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4529(4) 0.85677(7) 0.4773(2) 0.0327(7) Uani 1 1 d . . . . .
C37 C 0.3787(4) 0.88787(7) 0.4438(2) 0.0346(7) Uani 1 1 d . . . . .
H37 H 0.297841 0.888073 0.390065 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4266(4) 0.91851(8) 0.4914(2) 0.0355(7) Uani 1 1 d . . . . .
C39 C 0.5461(4) 0.91859(8) 0.5718(2) 0.0421(8) Uani 1 1 d . . . . .
H39 H 0.578535 0.939393 0.602991 0.050 Uiso 1 1 calc R U . . .
C40 C 0.6161(4) 0.88731(9) 0.6047(2) 0.0443(8) Uani 1 1 d . . . . .
H40 H 0.695469 0.887068 0.659075 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5703(4) 0.85633(8) 0.5582(2) 0.0404(7) Uani 1 1 d . . . . .
H41 H 0.618073 0.835359 0.581170 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2938(5) 0.97660(8) 0.5192(2) 0.0538(9) Uani 1 1 d . . . . .
H42 H 0.309933 0.977183 0.586495 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2943(4) 0.96029(8) 0.3686(2) 0.0449(8) Uani 1 1 d . . . . .
H43 H 0.311920 0.947176 0.314354 0.054 Uiso 1 1 calc R U . . .
C44 C 0.2171(5) 1.00094(9) 0.4604(3) 0.0542(9) Uani 1 1 d . . . . .
H44 H 0.170621 1.021582 0.480693 0.065 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 0.0033 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
O1 Zn1 O5 104.50(11) . . ?
O1 Zn1 N1 111.89(11) . . ?
O5 Zn1 N1 118.02(11) . . ?
O1 Zn1 N8 120.41(10) . 2_545 ?
O5 Zn1 N8 96.70(11) . 2_545 ?
N1 Zn1 N8 105.15(11) . 2_545 ?
N5 Zn2 N4 99.39(11) . . ?
N5 Zn2 O8 96.05(13) . . ?
N4 Zn2 O8 145.46(11) . . ?
N5 Zn2 O4 149.24(11) . . ?
N4 Zn2 O4 90.37(13) . . ?
O8 Zn2 O4 91.90(14) . . ?
N5 Zn2 O3 91.37(10) . . ?
N4 Zn2 O3 102.06(11) . . ?
O8 Zn2 O3 108.28(11) . . ?
O4 Zn2 O3 57.98(10) . . ?
N5 Zn2 O7 102.94(11) . . ?
N4 Zn2 O7 89.64(10) . . ?
O8 Zn2 O7 56.72(11) . . ?
O4 Zn2 O7 106.24(11) . . ?
O3 Zn2 O7 159.87(11) . . ?
N5 Zn2 C1 120.11(11) . . ?
N4 Zn2 C1 95.82(12) . . ?
O8 Zn2 C1 102.80(12) . . ?
O4 Zn2 C1 29.29(11) . . ?
O3 Zn2 C1 28.74(10) . . ?
O7 Zn2 C1 134.83(12) . . ?
N5 Zn2 C20 101.62(12) . . ?
N4 Zn2 C20 117.23(12) . . ?
O8 Zn2 C20 28.69(12) . . ?
O4 Zn2 C20 99.56(13) . . ?
O3 Zn2 C20 135.39(12) . . ?
O7 Zn2 C20 28.05(11) . . ?
C1 Zn2 C20 121.32(12) . . ?
C10 O1 Zn1 112.1(2) . . ?
C1 O3 Zn2 88.3(2) . . ?
C1 O4 Zn2 93.3(2) . . ?
C11 O5 Zn1 119.1(2) . . ?
C20 O7 Zn2 85.9(3) . . ?
C20 O8 Zn2 97.3(3) . . ?
C43 N8 C44 105.7(3) . . ?
C43 N8 Zn1 129.9(2) . 2 ?
C44 N8 Zn1 124.2(2) . 2 ?
H9D O9 H9C 114(5) . . ?
H10B O10 H10A 103(5) . . ?
C21 N1 C22 105.0(3) . . ?
C21 N1 Zn1 128.0(2) . . ?
C22 N1 Zn1 127.0(2) . . ?
C21 N2 C23 106.5(3) . . ?
C21 N2 C24 126.2(3) . . ?
C23 N2 C24 127.3(3) . . ?
C30 N3 C32 106.7(3) . . ?
C30 N3 C26 127.1(3) . . ?
C32 N3 C26 126.1(3) . . ?
C30 N4 C31 104.9(3) . . ?
C30 N4 Zn2 128.1(2) . . ?
C31 N4 Zn2 126.8(2) . . ?
C34 N5 C33 105.5(3) . . ?
C34 N5 Zn2 126.8(2) . . ?
C33 N5 Zn2 127.6(2) . . ?
C34 N6 C35 106.3(3) . . ?
C34 N6 C36 126.9(2) . . ?
C35 N6 C36 126.7(3) . . ?
C43 N7 C42 106.7(3) . . ?
C43 N7 C38 126.8(3) . . ?
C42 N7 C38 126.4(3) . . ?
O3 C1 O4 120.1(4) . . ?
O3 C1 C2 121.9(3) . 2 ?
O4 C1 C2 118.0(3) . 2 ?
O3 C1 Zn2 62.9(2) . . ?
O4 C1 Zn2 57.36(19) . . ?
C2 C1 Zn2 173.5(3) 2 . ?
C3 C2 C1 114.2(3) . 2_545 ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 2_545 . ?
C3 C2 H2AB 108.7 . . ?
C1 C2 H2AB 108.7 2_545 . ?
H2A C2 H2AB 107.6 . . ?
C4 C3 C8 117.9(3) . . ?
C4 C3 C2 121.5(4) . . ?
C8 C3 C2 120.5(3) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.5(3) . . ?
C6 C7 C9 121.0(3) . . ?
C8 C7 C9 120.5(3) . . ?
C7 C8 C3 122.2(3) . . ?
C7 C8 H8 118.9 . . ?
C3 C8 H8 118.9 . . ?
C10 C9 C7 111.0(3) . . ?
C10 C9 H9A 109.4 . . ?
C7 C9 H9A 109.4 . . ?
C10 C9 H9AB 109.4 . . ?
C7 C9 H9AB 109.4 . . ?
H9A C9 H9AB 108.0 . . ?
O2 C10 O1 123.0(3) . . ?
O2 C10 C9 120.4(3) . . ?
O1 C10 C9 116.6(3) . . ?
O6 C11 O5 124.4(3) . . ?
O6 C11 C12 119.2(3) . . ?
O5 C11 C12 116.4(3) . . ?
C13 C12 C11 113.7(3) . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C18 C13 C14 118.4(3) . . ?
C18 C13 C12 120.4(3) . . ?
C14 C13 C12 121.2(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 118.0(3) . . ?
C16 C17 C19 121.7(3) . . ?
C18 C17 C19 120.3(3) . . ?
C13 C18 C17 122.4(3) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C17 C19 C20 114.8(3) . . ?
C17 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C17 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
O7 C20 O8 119.9(4) . . ?
O7 C20 C19 123.0(4) . . ?
O8 C20 C19 117.1(4) . . ?
O7 C20 Zn2 66.0(2) . . ?
O8 C20 Zn2 54.0(2) . . ?
C19 C20 Zn2 170.4(3) . . ?
N1 C21 N2 111.8(3) . . ?
N1 C21 H21 124.1 . . ?
N2 C21 H21 124.1 . . ?
C23 C22 N1 110.3(3) . . ?
C23 C22 H22 124.9 . . ?
N1 C22 H22 124.9 . . ?
C22 C23 N2 106.4(3) . . ?
C22 C23 H23 126.8 . . ?
N2 C23 H23 126.8 . . ?
C25 C24 C29 121.5(3) . . ?
C25 C24 N2 118.6(3) . . ?
C29 C24 N2 119.9(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 N3 119.7(3) . . ?
C25 C26 N3 119.3(3) . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 118.4(3) . . ?
C24 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N4 C30 N3 111.7(3) . . ?
N4 C30 H30 124.2 . . ?
N3 C30 H30 124.2 . . ?
C32 C31 N4 110.6(3) . . ?
C32 C31 H31 124.7 . . ?
N4 C31 H31 124.7 . . ?
C31 C32 N3 106.1(3) . . ?
C31 C32 H32 127.0 . . ?
N3 C32 H32 127.0 . . ?
C35 C33 N5 109.9(3) . . ?
C35 C33 H33 125.0 . . ?
N5 C33 H33 125.0 . . ?
N5 C34 N6 111.7(3) . . ?
N5 C34 H34 124.2 . . ?
N6 C34 H34 124.2 . . ?
C33 C35 N6 106.6(3) . . ?
C33 C35 H35 126.7 . . ?
N6 C35 H35 126.7 . . ?
C41 C36 C37 120.6(3) . . ?
C41 C36 N6 120.1(3) . . ?
C37 C36 N6 119.3(3) . . ?
C38 C37 C36 119.0(3) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 N7 119.3(3) . . ?
C39 C38 N7 119.4(3) . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 121.1(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C36 C41 C40 119.4(3) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C44 C42 N7 106.5(3) . . ?
C44 C42 H42 126.7 . . ?
N7 C42 H42 126.7 . . ?
N8 C43 N7 111.4(3) . . ?
N8 C43 H43 124.3 . . ?
N7 C43 H43 124.3 . . ?
C42 C44 N8 109.7(3) . . ?
C42 C44 H44 125.2 . . ?
N8 C44 H44 125.2 . . ?
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 O1 1.944(2) . ?
Zn1 O5 1.960(2) . ?
Zn1 N1 2.007(3) . ?
Zn1 N8 2.038(3) 2_545 ?
Zn2 N5 2.042(3) . ?
Zn2 N4 2.069(3) . ?
Zn2 O8 2.105(3) . ?
Zn2 O4 2.156(3) . ?
Zn2 O3 2.277(3) . ?
Zn2 O7 2.365(3) . ?
Zn2 C1 2.556(4) . ?
Zn2 C20 2.582(4) . ?
O1 C10 1.272(4) . ?
O2 C10 1.233(4) . ?
O3 C1 1.230(4) . ?
O4 C1 1.253(4) . ?
O5 C11 1.255(4) . ?
O6 C11 1.228(4) . ?
O7 C20 1.217(5) . ?
O8 C20 1.250(5) . ?
N8 C43 1.315(4) . ?
N8 C44 1.377(4) . ?
O9 H9D 0.851(18) . ?
O9 H9C 0.855(18) . ?
O10 H10B 0.850(9) . ?
O10 H10A 0.847(9) . ?
N1 C21 1.314(4) . ?
N1 C22 1.371(4) . ?
N2 C21 1.341(4) . ?
N2 C23 1.372(4) . ?
N2 C24 1.430(4) . ?
N3 C30 1.340(4) . ?
N3 C32 1.375(4) . ?
N3 C26 1.433(4) . ?
N4 C30 1.321(4) . ?
N4 C31 1.368(4) . ?
N5 C34 1.314(4) . ?
N5 C33 1.375(4) . ?
N6 C34 1.346(4) . ?
N6 C35 1.380(4) . ?
N6 C36 1.427(4) . ?
N7 C43 1.345(4) . ?
N7 C42 1.379(4) . ?
N7 C38 1.435(4) . ?
C1 C2 1.505(5) 2 ?
C2 C3 1.494(5) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
C3 C4 1.376(5) . ?
C3 C8 1.386(5) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 C9 1.516(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.511(5) . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C11 C12 1.510(5) . ?
C12 C13 1.506(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.382(4) . ?
C13 C14 1.391(5) . ?
C14 C15 1.371(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(5) . ?
C17 C19 1.505(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.507(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21 0.9300 . ?
C22 C23 1.335(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.380(4) . ?
C24 C29 1.381(4) . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(4) . ?
C27 C28 1.374(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.342(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C35 1.336(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.380(4) . ?
C36 C37 1.387(4) . ?
C37 C38 1.380(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(4) . ?
C39 C40 1.377(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C44 1.341(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
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
Zn2 O3 C1 O4 -4.7(4) . . . . ?
Zn2 O3 C1 C2 175.0(3) . . . 2 ?
Zn2 O4 C1 O3 5.0(4) . . . . ?
Zn2 O4 C1 C2 -174.7(3) . . . 2 ?
C1 C2 C3 C4 -85.1(5) 2_545 . . . ?
C1 C2 C3 C8 92.0(4) 2_545 . . . ?
C8 C3 C4 C5 -1.0(6) . . . . ?
C2 C3 C4 C5 176.1(4) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C5 C6 C7 C9 -178.1(4) . . . . ?
C6 C7 C8 C3 0.1(5) . . . . ?
C9 C7 C8 C3 177.7(3) . . . . ?
C4 C3 C8 C7 0.6(5) . . . . ?
C2 C3 C8 C7 -176.5(3) . . . . ?
C6 C7 C9 C10 58.0(5) . . . . ?
C8 C7 C9 C10 -119.5(3) . . . . ?
Zn1 O1 C10 O2 -0.4(4) . . . . ?
Zn1 O1 C10 C9 178.2(2) . . . . ?
C7 C9 C10 O2 73.6(4) . . . . ?
C7 C9 C10 O1 -105.0(4) . . . . ?
Zn1 O5 C11 O6 -10.9(5) . . . . ?
Zn1 O5 C11 C12 170.1(2) . . . . ?
O6 C11 C12 C13 -87.7(4) . . . . ?
O5 C11 C12 C13 91.4(4) . . . . ?
C11 C12 C13 C18 111.8(4) . . . . ?
C11 C12 C13 C14 -69.2(4) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
C12 C13 C14 C15 -178.5(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C15 C16 C17 C19 -179.4(3) . . . . ?
C14 C13 C18 C17 0.6(5) . . . . ?
C12 C13 C18 C17 179.7(3) . . . . ?
C16 C17 C18 C13 -1.2(5) . . . . ?
C19 C17 C18 C13 178.8(3) . . . . ?
C16 C17 C19 C20 100.4(4) . . . . ?
C18 C17 C19 C20 -79.5(4) . . . . ?
Zn2 O7 C20 O8 2.8(4) . . . . ?
Zn2 O7 C20 C19 -176.3(4) . . . . ?
Zn2 O8 C20 O7 -3.1(5) . . . . ?
Zn2 O8 C20 C19 176.0(3) . . . . ?
C17 C19 C20 O7 15.7(6) . . . . ?
C17 C19 C20 O8 -163.4(4) . . . . ?
C22 N1 C21 N2 -0.2(4) . . . . ?
Zn1 N1 C21 N2 -179.2(2) . . . . ?
C23 N2 C21 N1 0.2(4) . . . . ?
C24 N2 C21 N1 -179.9(3) . . . . ?
C21 N1 C22 C23 0.2(5) . . . . ?
Zn1 N1 C22 C23 179.2(3) . . . . ?
N1 C22 C23 N2 -0.1(5) . . . . ?
C21 N2 C23 C22 0.0(4) . . . . ?
C24 N2 C23 C22 -180.0(3) . . . . ?
C21 N2 C24 C25 38.7(4) . . . . ?
C23 N2 C24 C25 -141.3(4) . . . . ?
C21 N2 C24 C29 -142.7(3) . . . . ?
C23 N2 C24 C29 37.3(5) . . . . ?
C29 C24 C25 C26 -0.5(5) . . . . ?
N2 C24 C25 C26 178.0(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C24 C25 C26 N3 -177.1(3) . . . . ?
C30 N3 C26 C27 145.0(3) . . . . ?
C32 N3 C26 C27 -38.2(5) . . . . ?
C30 N3 C26 C25 -36.7(5) . . . . ?
C32 N3 C26 C25 140.1(3) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
N3 C26 C27 C28 177.3(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C25 C24 C29 C28 -0.4(5) . . . . ?
N2 C24 C29 C28 -178.9(3) . . . . ?
C27 C28 C29 C24 0.6(6) . . . . ?
C31 N4 C30 N3 -0.2(4) . . . . ?
Zn2 N4 C30 N3 176.0(2) . . . . ?
C32 N3 C30 N4 0.2(4) . . . . ?
C26 N3 C30 N4 177.5(3) . . . . ?
C30 N4 C31 C32 0.1(4) . . . . ?
Zn2 N4 C31 C32 -176.2(2) . . . . ?
N4 C31 C32 N3 0.0(4) . . . . ?
C30 N3 C32 C31 -0.1(4) . . . . ?
C26 N3 C32 C31 -177.5(3) . . . . ?
C34 N5 C33 C35 0.1(4) . . . . ?
Zn2 N5 C33 C35 -176.1(2) . . . . ?
C33 N5 C34 N6 0.3(4) . . . . ?
Zn2 N5 C34 N6 176.6(2) . . . . ?
C35 N6 C34 N5 -0.6(4) . . . . ?
C36 N6 C34 N5 -177.6(3) . . . . ?
N5 C33 C35 N6 -0.5(4) . . . . ?
C34 N6 C35 C33 0.7(4) . . . . ?
C36 N6 C35 C33 177.6(3) . . . . ?
C34 N6 C36 C41 -168.5(3) . . . . ?
C35 N6 C36 C41 15.2(5) . . . . ?
C34 N6 C36 C37 13.9(5) . . . . ?
C35 N6 C36 C37 -162.4(3) . . . . ?
C41 C36 C37 C38 1.3(4) . . . . ?
N6 C36 C37 C38 178.9(3) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C36 C37 C38 N7 -176.8(3) . . . . ?
C43 N7 C38 C37 -38.2(5) . . . . ?
C42 N7 C38 C37 138.6(3) . . . . ?
C43 N7 C38 C39 145.3(3) . . . . ?
C42 N7 C38 C39 -38.0(5) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
N7 C38 C39 C40 175.8(3) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C37 C36 C41 C40 -1.3(5) . . . . ?
N6 C36 C41 C40 -178.8(3) . . . . ?
C39 C40 C41 C36 0.2(5) . . . . ?
C43 N7 C42 C44 -0.4(4) . . . . ?
C38 N7 C42 C44 -177.7(3) . . . . ?
C44 N8 C43 N7 -0.4(4) . . . . ?
Zn1 N8 C43 N7 175.4(2) 2 . . . ?
C42 N7 C43 N8 0.5(4) . . . . ?
C38 N7 C43 N8 177.8(3) . . . . ?
N7 C42 C44 N8 0.2(4) . . . . ?
C43 N8 C44 C42 0.1(4) . . . . ?
Zn1 N8 C44 C42 -176.0(3) 2 . . . ?
