#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/70/7207095.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_7207095
loop_
_publ_author_name
'Jin, Rui-Fang'
'Yang, Shi-Yao'
'Li, Hui-Min'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Effect of ionic radius on the assemblies of first row transition
 metal--5-tert-butylisophthalates--(2,2′-bipyridine or
 phenanthroline) coordination compounds
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1301
_journal_paper_doi               10.1039/c1ce05959a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C88 H88 N8 O20 Zn4'
_chemical_formula_sum            'C88 H88 N8 O20 Zn4'
_chemical_formula_weight         1839.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.535(1)
_cell_angle_beta                 97.856(1)
_cell_angle_gamma                107.013(1)
_cell_formula_units_Z            1
_cell_length_a                   9.3469(5)
_cell_length_b                   13.1507(7)
_cell_length_c                   18.4605(9)
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.7526
_cell_measurement_theta_min      2.1838
_cell_volume                     2106.52(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18693
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.7265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       grain
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9719
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0748P)²+1.2795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                7246
_reflns_number_total             9719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05959a.txt
_cod_data_source_block           ZnBpy-[Zn(bpy)(tbip)(H2O)]4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207095
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.02630(5) 0.23748(4) 0.53892(2) 0.03021(13) Uani 1 1 d . . .
Zn2 Zn 0.32248(5) 0.45580(4) 0.12294(3) 0.03584(14) Uani 1 1 d . . .
O1W O -0.1299(3) 0.0800(2) 0.49669(17) 0.0385(7) Uani 1 1 d D . .
H1WA H -0.117(6) 0.051(4) 0.4551(14) 0.058 Uiso 1 1 d D . .
H1WB H -0.099(5) 0.050(4) 0.531(2) 0.058 Uiso 1 1 d D . .
O1 O 0.1994(3) 0.2013(3) 0.49318(16) 0.0434(7) Uani 1 1 d . . .
O2W O 0.4777(4) 0.3965(3) 0.0727(2) 0.0559(9) Uani 1 1 d D . .
H2WA H 0.496(7) 0.399(5) 0.0292(14) 0.084 Uiso 1 1 d D . .
H2WB H 0.461(7) 0.338(3) 0.089(3) 0.084 Uiso 1 1 d D . .
O2 O 0.0537(3) 0.2578(2) 0.41607(18) 0.0460(8) Uani 1 1 d . . .
O3 O 0.3047(3) 0.3565(2) 0.19444(17) 0.0425(7) Uani 1 1 d . . .
O4 O 0.3979(5) 0.2361(3) 0.1386(2) 0.0784(13) Uani 1 1 d . . .
O5 O 0.4823(4) 0.5931(3) 0.17601(18) 0.0528(9) Uani 1 1 d . . .
O6 O 0.4525(3) 0.6347(3) 0.06509(17) 0.0493(8) Uani 1 1 d . . .
O7 O 0.9439(3) 0.7962(2) 0.35844(15) 0.0394(7) Uani 1 1 d . . .
O8 O 0.9798(3) 0.9736(2) 0.38338(16) 0.0411(7) Uani 1 1 d . . .
N1 N 0.1552(3) 0.4015(3) 0.59142(18) 0.0318(7) Uani 1 1 d . . .
N2 N -0.1404(3) 0.3164(3) 0.53975(18) 0.0311(7) Uani 1 1 d . . .
N3 N 0.1436(4) 0.5131(3) 0.1570(2) 0.0412(8) Uani 1 1 d . . .
N4 N 0.1340(4) 0.3763(3) 0.03587(19) 0.0366(8) Uani 1 1 d . . .
C1 C 0.2405(4) 0.1910(3) 0.3687(2) 0.0322(8) Uani 1 1 d . . .
C2 C 0.2472(4) 0.2416(3) 0.3088(2) 0.0331(8) Uani 1 1 d . . .
H2A H 0.2016 0.2953 0.3056 0.040 Uiso 1 1 calc R . .
C3 C 0.3218(4) 0.2128(3) 0.2531(2) 0.0324(8) Uani 1 1 d . . .
C4 C 0.3807(4) 0.1286(3) 0.2569(2) 0.0350(9) Uani 1 1 d . . .
H4A H 0.4259 0.1067 0.2182 0.042 Uiso 1 1 calc R . .
C5 C 0.3746(4) 0.0754(3) 0.3168(2) 0.0342(9) Uani 1 1 d . . .
C6 C 0.3062(4) 0.1102(3) 0.3728(2) 0.0346(9) Uani 1 1 d . . .
H6A H 0.3043 0.0784 0.4146 0.041 Uiso 1 1 calc R . .
C7 C 0.1595(5) 0.2188(3) 0.4294(3) 0.0375(9) Uani 1 1 d . . .
C8 C 0.3422(5) 0.2719(4) 0.1899(2) 0.0399(10) Uani 1 1 d . . .
C9 C 0.4421(6) -0.0171(4) 0.3178(3) 0.0493(12) Uani 1 1 d . . .
C10 C 0.3823(9) -0.0981(5) 0.2459(4) 0.094(2) Uani 1 1 d . . .
H10A H 0.2732 -0.1266 0.2386 0.141 Uiso 1 1 calc R . .
H10B H 0.4246 -0.1562 0.2475 0.141 Uiso 1 1 calc R . .
H10C H 0.4106 -0.0634 0.2054 0.141 Uiso 1 1 calc R . .
C11 C 0.4165(11) -0.0692(6) 0.3842(4) 0.120(3) Uani 1 1 d . . .
H11A H 0.3093 -0.1039 0.3807 0.180 Uiso 1 1 calc R . .
H11B H 0.4553 -0.0147 0.4291 0.180 Uiso 1 1 calc R . .
H11C H 0.4685 -0.1222 0.3853 0.180 Uiso 1 1 calc R . .
C12 C 0.6165(7) 0.0317(6) 0.3242(4) 0.093(2) Uani 1 1 d . . .
H12A H 0.6621 -0.0248 0.3249 0.139 Uiso 1 1 calc R . .
H12B H 0.6583 0.0852 0.3695 0.139 Uiso 1 1 calc R . .
H12C H 0.6372 0.0651 0.2823 0.139 Uiso 1 1 calc R . .
C13 C 0.8429(4) 0.8709(3) 0.2642(2) 0.0307(8) Uani 1 1 d . . .
C14 C 0.7300(4) 0.7742(3) 0.2327(2) 0.0303(8) Uani 1 1 d . . .
H14A H 0.7132 0.7172 0.2582 0.036 Uiso 1 1 calc R . .
C15 C 0.6417(4) 0.7613(3) 0.1637(2) 0.0312(8) Uani 1 1 d . . .
C16 C 0.6711(4) 0.8461(3) 0.1255(2) 0.0353(9) Uani 1 1 d . . .
H16A H 0.6136 0.8368 0.0783 0.042 Uiso 1 1 calc R . .
C17 C 0.7841(5) 0.9443(4) 0.1560(2) 0.0406(10) Uani 1 1 d . A .
C18 C 0.8699(5) 0.9555(3) 0.2261(2) 0.0365(9) Uani 1 1 d . . .
H18A H 0.9464 1.0206 0.2476 0.044 Uiso 1 1 calc R . .
C19 C 0.9300(4) 0.8833(3) 0.3415(2) 0.0313(8) Uani 1 1 d . . .
C20 C 0.5165(4) 0.6565(4) 0.1316(2) 0.0373(9) Uani 1 1 d . . .
C21 C 0.8159(6) 1.0376(4) 0.1130(3) 0.0577(13) Uani 1 1 d . . .
C22 C 0.9830(10) 1.0624(8) 0.0996(5) 0.086(3) Uani 0.761(7) 1 d P A 1
H22A H 1.0515 1.0784 0.1466 0.130 Uiso 0.761(7) 1 calc PR A 1
H22B H 1.0080 1.1238 0.0758 0.130 Uiso 0.761(7) 1 calc PR A 1
H22C H 0.9921 1.0004 0.0682 0.130 Uiso 0.761(7) 1 calc PR A 1
C22' C 0.944(3) 1.124(3) 0.1403(18) 0.086(3) Uani 0.239(7) 1 d P A 2
H22D H 0.9546 1.1449 0.1933 0.130 Uiso 0.239(7) 1 calc PR A 2
H22E H 0.9368 1.1842 0.1175 0.130 Uiso 0.239(7) 1 calc PR A 2
H22F H 1.0315 1.1054 0.1292 0.130 Uiso 0.239(7) 1 calc PR A 2
C23 C 0.8145(16) 1.1412(7) 0.1639(6) 0.123(5) Uani 0.761(7) 1 d P A 1
H23A H 0.8724 1.1487 0.2126 0.184 Uiso 0.761(7) 1 calc PR A 1
H23B H 0.7113 1.1363 0.1676 0.184 Uiso 0.761(7) 1 calc PR A 1
H23C H 0.8589 1.2032 0.1431 0.184 Uiso 0.761(7) 1 calc PR A 1
C23' C 0.813(6) 0.983(3) 0.024(2) 0.123(5) Uani 0.239(7) 1 d P A 2
H23D H 0.7166 0.9742 -0.0063 0.184 Uiso 0.239(7) 1 calc PR A 2
H23E H 0.8284 0.9136 0.0218 0.184 Uiso 0.239(7) 1 calc PR A 2
H23F H 0.8932 1.0303 0.0054 0.184 Uiso 0.239(7) 1 calc PR A 2
C24 C 0.7189(12) 1.0114(9) 0.0378(6) 0.097(3) Uani 0.761(7) 1 d PU A 1
H24A H 0.6207 1.0180 0.0423 0.145 Uiso 0.761(7) 1 calc PR A 1
H24B H 0.7069 0.9385 0.0142 0.145 Uiso 0.761(7) 1 calc PR A 1
H24C H 0.7662 1.0609 0.0081 0.145 Uiso 0.761(7) 1 calc PR A 1
C24' C 0.662(3) 1.069(3) 0.0968(19) 0.097(3) Uani 0.239(7) 1 d PU A 2
H24D H 0.6409 1.0997 0.1431 0.145 Uiso 0.239(7) 1 calc PR A 2
H24E H 0.5790 1.0052 0.0728 0.145 Uiso 0.239(7) 1 calc PR A 2
H24F H 0.6753 1.1212 0.0650 0.145 Uiso 0.239(7) 1 calc PR A 2
C25 C 0.3025(5) 0.4348(4) 0.6212(3) 0.0443(11) Uani 1 1 d . . .
H25A H 0.3559 0.3853 0.6168 0.053 Uiso 1 1 calc R . .
C26 C 0.3794(5) 0.5393(4) 0.6585(3) 0.0578(14) Uani 1 1 d . . .
H26A H 0.4822 0.5602 0.6800 0.069 Uiso 1 1 calc R . .
C27 C 0.2987(6) 0.6128(4) 0.6629(3) 0.0637(15) Uani 1 1 d . . .
H27A H 0.3477 0.6846 0.6869 0.076 Uiso 1 1 calc R . .
C28 C 0.1462(5) 0.5791(4) 0.6317(3) 0.0507(12) Uani 1 1 d . . .
H28A H 0.0910 0.6276 0.6335 0.061 Uiso 1 1 calc R . .
C29 C 0.0768(4) 0.4707(3) 0.5973(2) 0.0326(8) Uani 1 1 d . . .
C30 C -0.0893(4) 0.4234(3) 0.5680(2) 0.0318(8) Uani 1 1 d . . .
C31 C -0.1890(5) 0.4830(4) 0.5706(3) 0.0462(11) Uani 1 1 d . . .
H31A H -0.1523 0.5574 0.5894 0.055 Uiso 1 1 calc R . .
C32 C -0.3417(5) 0.4321(4) 0.5452(3) 0.0582(14) Uani 1 1 d . . .
H32A H -0.4095 0.4715 0.5466 0.070 Uiso 1 1 calc R . .
C33 C -0.3941(5) 0.3226(4) 0.5178(3) 0.0551(13) Uani 1 1 d . . .
H33A H -0.4976 0.2860 0.5012 0.066 Uiso 1 1 calc R . .
C34 C -0.2890(5) 0.2681(4) 0.5155(2) 0.0405(10) Uani 1 1 d . . .
H34A H -0.3237 0.1940 0.4959 0.049 Uiso 1 1 calc R . .
C35 C 0.1580(7) 0.5850(4) 0.2195(3) 0.0602(14) Uani 1 1 d . . .
H35A H 0.2540 0.6194 0.2493 0.072 Uiso 1 1 calc R . .
C36 C 0.0332(9) 0.6089(5) 0.2407(4) 0.0751(19) Uani 1 1 d . . .
H36A H 0.0458 0.6600 0.2836 0.090 Uiso 1 1 calc R . .
C37 C -0.1080(9) 0.5572(6) 0.1983(4) 0.087(2) Uani 1 1 d . . .
H37A H -0.1930 0.5720 0.2121 0.104 Uiso 1 1 calc R . .
C38 C -0.1225(6) 0.4838(5) 0.1357(4) 0.0640(15) Uani 1 1 d . . .
H38A H -0.2183 0.4469 0.1065 0.077 Uiso 1 1 calc R . .
C39 C 0.0055(5) 0.4639(4) 0.1152(3) 0.0407(10) Uani 1 1 d . . .
C40 C 0.0006(4) 0.3887(3) 0.0461(2) 0.0382(9) Uani 1 1 d . . .
C41 C -0.1314(5) 0.3338(4) -0.0053(3) 0.0572(14) Uani 1 1 d . . .
H41A H -0.2235 0.3429 0.0024 0.069 Uiso 1 1 calc R . .
C42 C -0.1256(7) 0.2653(5) -0.0684(3) 0.0677(16) Uani 1 1 d . . .
H42A H -0.2134 0.2283 -0.1038 0.081 Uiso 1 1 calc R . .
C43 C 0.0090(7) 0.2527(5) -0.0778(3) 0.0636(15) Uani 1 1 d . . .
H43A H 0.0152 0.2063 -0.1197 0.076 Uiso 1 1 calc R . .
C44 C 0.1370(6) 0.3092(4) -0.0248(3) 0.0545(12) Uani 1 1 d . . .
H44A H 0.2296 0.3002 -0.0317 0.065 Uiso 1 1 calc R . .
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
O7 Zn1 O1 103.91(12) 2_666 .
O7 Zn1 N2 104.19(12) 2_666 .
O1 Zn1 N2 150.40(13) . .
O7 Zn1 O1W 90.65(12) 2_666 .
O1 Zn1 O1W 93.31(12) . .
N2 Zn1 O1W 95.49(12) . .
O7 Zn1 N1 85.93(12) 2_666 .
O1 Zn1 N1 96.30(12) . .
N2 Zn1 N1 76.65(12) . .
O1W Zn1 N1 170.33(12) . .
O7 Zn1 O2 162.83(11) 2_666 .
O1 Zn1 O2 58.93(11) . .
N2 Zn1 O2 92.84(11) . .
O1W Zn1 O2 89.79(11) . .
N1 Zn1 O2 96.14(12) . .
O7 Zn1 C7 133.47(13) 2_666 .
O1 Zn1 C7 29.66(12) . .
N2 Zn1 C7 122.03(14) . .
O1W Zn1 C7 90.04(12) . .
N1 Zn1 C7 98.88(13) . .
O2 Zn1 C7 29.37(12) . .
O3 Zn2 O5 105.73(13) . .
O3 Zn2 O2W 93.33(13) . .
O5 Zn2 O2W 93.03(16) . .
O3 Zn2 N4 104.06(13) . .
O5 Zn2 N4 148.33(14) . .
O2W Zn2 N4 95.76(15) . .
O3 Zn2 N3 92.53(13) . .
O5 Zn2 N3 91.98(15) . .
O2W Zn2 N3 170.98(14) . .
N4 Zn2 N3 76.15(14) . .
Zn1 O1W H1WA 113(4) . .
Zn1 O1W H1WB 97(3) . .
H1WA O1W H1WB 109(5) . .
C7 O1 Zn1 96.3(2) . .
Zn2 O2W H2WA 128(4) . .
Zn2 O2W H2WB 97(4) . .
H2WA O2W H2WB 121(6) . .
C7 O2 Zn1 82.9(3) . .
C8 O3 Zn2 127.1(3) . .
C20 O5 Zn2 110.3(3) . .
C19 O7 Zn1 127.2(3) . 2_666
C25 N1 C29 119.6(4) . .
C25 N1 Zn1 124.4(3) . .
C29 N1 Zn1 115.9(3) . .
C34 N2 C30 118.8(3) . .
C34 N2 Zn1 125.0(3) . .
C30 N2 Zn1 116.1(2) . .
C39 N3 C35 118.7(4) . .
C39 N3 Zn2 115.5(3) . .
C35 N3 Zn2 125.5(4) . .
C44 N4 C40 118.7(4) . .
C44 N4 Zn2 124.4(3) . .
C40 N4 Zn2 116.7(3) . .
C2 C1 C6 119.9(4) . .
C2 C1 C7 121.6(4) . .
C6 C1 C7 118.5(4) . .
C1 C2 C3 120.1(4) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C4 C3 C2 118.9(4) . .
C4 C3 C8 119.5(4) . .
C2 C3 C8 121.7(4) . .
C3 C4 C5 122.2(4) . .
C3 C4 H4A 118.9 . .
C5 C4 H4A 118.9 . .
C6 C5 C4 117.0(4) . .
C6 C5 C9 123.4(4) . .
C4 C5 C9 119.6(4) . .
C5 C6 C1 121.8(4) . .
C5 C6 H6A 119.1 . .
C1 C6 H6A 119.1 . .
O2 C7 O1 121.5(4) . .
O2 C7 C1 120.0(4) . .
O1 C7 C1 118.5(4) . .
O2 C7 Zn1 67.7(2) . .
O1 C7 Zn1 54.1(2) . .
C1 C7 Zn1 170.4(3) . .
O4 C8 O3 125.1(4) . .
O4 C8 C3 118.3(4) . .
O3 C8 C3 116.6(4) . .
C10 C9 C11 112.0(6) . .
C10 C9 C5 110.4(4) . .
C11 C9 C5 112.0(4) . .
C10 C9 C12 107.4(5) . .
C11 C9 C12 107.1(5) . .
C5 C9 C12 107.6(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 120.0(4) . .
C14 C13 C19 118.5(3) . .
C18 C13 C19 121.4(4) . .
C13 C14 C15 120.5(4) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
C14 C15 C16 119.0(4) . .
C14 C15 C20 119.5(4) . .
C16 C15 C20 121.5(4) . .
C15 C16 C17 121.6(4) . .
C15 C16 H16A 119.2 . .
C17 C16 H16A 119.2 . .
C16 C17 C18 118.1(4) . .
C16 C17 C21 121.2(4) . .
C18 C17 C21 120.7(4) . .
C13 C18 C17 120.7(4) . .
C13 C18 H18A 119.6 . .
C17 C18 H18A 119.6 . .
O8 C19 O7 125.3(4) . .
O8 C19 C13 119.7(4) . .
O7 C19 C13 115.0(3) . .
O6 C20 O5 123.1(4) . .
O6 C20 C15 121.1(4) . .
O5 C20 C15 115.8(4) . .
C22' C21 C24 126.6(13) . .
C22' C21 C17 117.9(13) . .
C24 C21 C17 114.2(5) . .
C22' C21 C23 57.6(15) . .
C24 C21 C23 114.8(7) . .
C17 C21 C23 108.7(5) . .
C22' C21 C22 47.6(15) . .
C24 C21 C22 105.5(7) . .
C17 C21 C22 107.8(5) . .
C23 C21 C22 105.1(7) . .
C22' C21 C24' 114(2) . .
C24 C21 C24' 57.0(12) . .
C17 C21 C24' 107.8(10) . .
C23 C21 C24' 64.6(13) . .
C22 C21 C24' 144.3(11) . .
C22' C21 C23' 111(2) . .
C17 C21 C23' 107.2(10) . .
C23 C21 C23' 143.2(10) . .
C22 C21 C23' 70.8(17) . .
C24' C21 C23' 96.8(19) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
C21 C22' H22D 109.5 . .
C21 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C21 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
C21 C23' H23D 109.5 . .
C21 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C21 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
C21 C24' H24D 109.5 . .
C21 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C21 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
N1 C25 C26 122.7(4) . .
N1 C25 H25A 118.6 . .
C26 C25 H25A 118.6 . .
C25 C26 C27 117.8(4) . .
C25 C26 H26A 121.1 . .
C27 C26 H26A 121.1 . .
C28 C27 C26 119.8(5) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C27 C28 C29 118.3(4) . .
C27 C28 H28A 120.9 . .
C29 C28 H28A 120.9 . .
N1 C29 C28 121.6(4) . .
N1 C29 C30 115.4(3) . .
C28 C29 C30 122.9(4) . .
N2 C30 C31 120.8(4) . .
N2 C30 C29 115.9(3) . .
C31 C30 C29 123.4(4) . .
C32 C31 C30 119.7(4) . .
C32 C31 H31A 120.2 . .
C30 C31 H31A 120.2 . .
C31 C32 C33 119.5(4) . .
C31 C32 H32A 120.2 . .
C33 C32 H32A 120.2 . .
C32 C33 C34 118.1(4) . .
C32 C33 H33A 121.0 . .
C34 C33 H33A 121.0 . .
N2 C34 C33 123.1(4) . .
N2 C34 H34A 118.4 . .
C33 C34 H34A 118.4 . .
N3 C35 C36 121.4(6) . .
N3 C35 H35A 119.3 . .
C36 C35 H35A 119.3 . .
C37 C36 C35 119.7(6) . .
C37 C36 H36A 120.2 . .
C35 C36 H36A 120.2 . .
C38 C37 C36 118.8(6) . .
C38 C37 H37A 120.6 . .
C36 C37 H37A 120.6 . .
C37 C38 C39 120.0(6) . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
N3 C39 C38 121.4(5) . .
N3 C39 C40 115.1(4) . .
C38 C39 C40 123.5(5) . .
N4 C40 C41 121.0(4) . .
N4 C40 C39 115.8(4) . .
C41 C40 C39 123.2(4) . .
C40 C41 C42 119.4(5) . .
C40 C41 H41A 120.3 . .
C42 C41 H41A 120.3 . .
C43 C42 C41 119.1(5) . .
C43 C42 H42A 120.4 . .
C41 C42 H42A 120.4 . .
C42 C43 C44 119.0(5) . .
C42 C43 H43A 120.5 . .
C44 C43 H43A 120.5 . .
N4 C44 C43 122.7(5) . .
N4 C44 H44A 118.6 . .
C43 C44 H44A 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 2.010(3) 2_666
Zn1 O1 2.064(3) .
Zn1 N2 2.111(3) .
Zn1 O1W 2.114(3) .
Zn1 N1 2.141(3) .
Zn1 O2 2.362(3) .
Zn1 C7 2.534(4) .
Zn2 O3 1.979(3) .
Zn2 O5 1.987(3) .
Zn2 O2W 2.095(3) .
Zn2 N4 2.105(3) .
Zn2 N3 2.155(4) .
O1W H1WA 0.85(4) .
O1W H1WB 0.86(4) .
O1 C7 1.261(5) .
O2W H2WA 0.85(4) .
O2W H2WB 0.85(4) .
O2 C7 1.252(5) .
O3 C8 1.255(5) .
O4 C8 1.239(5) .
O5 C20 1.260(5) .
O6 C20 1.242(5) .
O7 C19 1.268(5) .
O7 Zn1 2.010(3) 2_666
O8 C19 1.236(4) .
N1 C25 1.326(5) .
N1 C29 1.327(5) .
N2 C34 1.327(5) .
N2 C30 1.342(5) .
N3 C39 1.330(6) .
N3 C35 1.342(6) .
N4 C44 1.328(6) .
N4 C40 1.338(5) .
C1 C2 1.372(5) .
C1 C6 1.381(5) .
C1 C7 1.495(5) .
C2 C3 1.387(5) .
C2 H2A 0.9300 .
C3 C4 1.379(5) .
C3 C8 1.499(5) .
C4 C5 1.393(5) .
C4 H4A 0.9300 .
C5 C6 1.378(5) .
C5 C9 1.526(6) .
C6 H6A 0.9300 .
C9 C10 1.496(7) .
C9 C11 1.505(7) .
C9 C12 1.548(8) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.377(5) .
C13 C18 1.384(5) .
C13 C19 1.504(5) .
C14 C15 1.379(5) .
C14 H14A 0.9300 .
C15 C16 1.386(5) .
C15 C20 1.498(5) .
C16 C17 1.388(6) .
C16 H16A 0.9300 .
C17 C18 1.390(6) .
C17 C21 1.537(6) .
C18 H18A 0.9300 .
C21 C22' 1.36(3) .
C21 C24 1.484(10) .
C21 C23 1.540(10) .
C21 C22 1.562(10) .
C21 C24' 1.61(3) .
C21 C23' 1.69(3) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C22' H22D 0.9600 .
C22' H22E 0.9600 .
C22' H22F 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C23' H23D 0.9600 .
C23' H23E 0.9600 .
C23' H23F 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C24' H24D 0.9600 .
C24' H24E 0.9600 .
C24' H24F 0.9600 .
C25 C26 1.372(6) .
C25 H25A 0.9300 .
C26 C27 1.389(7) .
C26 H26A 0.9300 .
C27 C28 1.375(7) .
C27 H27A 0.9300 .
C28 C29 1.390(6) .
C28 H28A 0.9300 .
C29 C30 1.481(5) .
C30 C31 1.384(5) .
C31 C32 1.368(6) .
C31 H31A 0.9300 .
C32 C33 1.369(7) .
C32 H32A 0.9300 .
C33 C34 1.376(6) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.383(8) .
C35 H35A 0.9300 .
C36 C37 1.360(9) .
C36 H36A 0.9300 .
C37 C38 1.354(9) .
C37 H37A 0.9300 .
C38 C39 1.387(6) .
C38 H38A 0.9300 .
C39 C40 1.480(6) .
C40 C41 1.378(6) .
C41 C42 1.380(8) .
C41 H41A 0.9300 .
C42 C43 1.347(8) .
C42 H42A 0.9300 .
C43 C44 1.373(7) .
C43 H43A 0.9300 .
C44 H44A 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
O2W H2WB O4 0.86(4) 1.73(2) 2.564(5) 164(6) .
O1W H1WA O8 0.85(4) 2.02(5) 2.818(4) 158(5) 1_445
O1W H1WB O8 0.85(4) 1.93(2) 2.749(4) 162(5) 2_666
O2W H2WA O6 0.85(4) 1.89(2) 2.714(5) 163(6) 2_665
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
O7 Zn1 O1 C7 175.8(2) 2_666
N2 Zn1 O1 C7 -22.9(4) .
O1W Zn1 O1 C7 84.3(3) .
N1 Zn1 O1 C7 -96.9(3) .
O2 Zn1 O1 C7 -3.5(2) .
O7 Zn1 O2 C7 1.1(5) 2_666
O1 Zn1 O2 C7 3.5(2) .
N2 Zn1 O2 C7 174.1(2) .
O1W Zn1 O2 C7 -90.5(2) .
N1 Zn1 O2 C7 97.2(2) .
O5 Zn2 O3 C8 -111.6(4) .
O2W Zn2 O3 C8 -17.5(4) .
N4 Zn2 O3 C8 79.3(4) .
N3 Zn2 O3 C8 155.6(4) .
O3 Zn2 O5 C20 171.1(3) .
O2W Zn2 O5 C20 76.8(3) .
N4 Zn2 O5 C20 -29.3(5) .
N3 Zn2 O5 C20 -95.7(3) .
O7 Zn1 N1 C25 68.5(3) 2_666
O1 Zn1 N1 C25 -35.1(4) .
N2 Zn1 N1 C25 174.1(4) .
O2 Zn1 N1 C25 -94.4(3) .
C7 Zn1 N1 C25 -64.9(4) .
O7 Zn1 N1 C29 -107.4(3) 2_666
O1 Zn1 N1 C29 149.0(3) .
N2 Zn1 N1 C29 -1.8(3) .
O2 Zn1 N1 C29 89.7(3) .
C7 Zn1 N1 C29 119.2(3) .
O7 Zn1 N2 C34 -95.0(3) 2_666
O1 Zn1 N2 C34 103.8(4) .
O1W Zn1 N2 C34 -2.9(3) .
N1 Zn1 N2 C34 -177.2(4) .
O2 Zn1 N2 C34 87.2(3) .
C7 Zn1 N2 C34 90.6(3) .
O7 Zn1 N2 C30 84.3(3) 2_666
O1 Zn1 N2 C30 -77.0(4) .
O1W Zn1 N2 C30 176.4(3) .
N1 Zn1 N2 C30 2.1(3) .
O2 Zn1 N2 C30 -93.5(3) .
C7 Zn1 N2 C30 -90.1(3) .
O3 Zn2 N3 C39 -95.8(3) .
O5 Zn2 N3 C39 158.4(3) .
N4 Zn2 N3 C39 8.1(3) .
O3 Zn2 N3 C35 77.3(4) .
O5 Zn2 N3 C35 -28.5(4) .
N4 Zn2 N3 C35 -178.8(4) .
O3 Zn2 N4 C44 -92.1(4) .
O5 Zn2 N4 C44 108.1(4) .
O2W Zn2 N4 C44 2.8(4) .
N3 Zn2 N4 C44 178.7(4) .
O3 Zn2 N4 C40 82.6(3) .
O5 Zn2 N4 C40 -77.2(4) .
O2W Zn2 N4 C40 177.5(3) .
N3 Zn2 N4 C40 -6.6(3) .
C6 C1 C2 C3 -1.0(6) .
C7 C1 C2 C3 -179.2(4) .
C1 C2 C3 C4 3.8(6) .
C1 C2 C3 C8 -175.2(4) .
C2 C3 C4 C5 -3.4(6) .
C8 C3 C4 C5 175.6(4) .
C3 C4 C5 C6 0.2(6) .
C3 C4 C5 C9 -179.9(4) .
C4 C5 C6 C1 2.7(6) .
C9 C5 C6 C1 -177.2(4) .
C2 C1 C6 C5 -2.4(6) .
C7 C1 C6 C5 175.9(4) .
Zn1 O2 C7 O1 -5.8(4) .
Zn1 O2 C7 C1 173.6(3) .
Zn1 O1 C7 O2 6.6(4) .
Zn1 O1 C7 C1 -172.8(3) .
C2 C1 C7 O2 25.3(6) .
C6 C1 C7 O2 -152.9(4) .
C2 C1 C7 O1 -155.2(4) .
C6 C1 C7 O1 26.5(5) .
O7 Zn1 C7 O2 -179.6(2) 2_666
O1 Zn1 C7 O2 -173.9(4) .
N2 Zn1 C7 O2 -7.0(3) .
O1W Zn1 C7 O2 89.5(2) .
N1 Zn1 C7 O2 -86.7(2) .
O7 Zn1 C7 O1 -5.7(3) 2_666
N2 Zn1 C7 O1 166.9(2) .
O1W Zn1 C7 O1 -96.6(3) .
N1 Zn1 C7 O1 87.1(3) .
O2 Zn1 C7 O1 173.9(4) .
Zn2 O3 C8 O4 0.1(7) .
Zn2 O3 C8 C3 178.0(3) .
C4 C3 C8 O4 7.3(6) .
C2 C3 C8 O4 -173.7(4) .
C4 C3 C8 O3 -170.8(4) .
C2 C3 C8 O3 8.2(6) .
C6 C5 C9 C10 129.0(5) .
C4 C5 C9 C10 -50.9(6) .
C6 C5 C9 C11 3.4(7) .
C4 C5 C9 C11 -176.5(5) .
C6 C5 C9 C12 -114.1(5) .
C4 C5 C9 C12 66.0(6) .
C18 C13 C14 C15 -0.9(6) .
C19 C13 C14 C15 176.5(3) .
C13 C14 C15 C16 1.8(6) .
C13 C14 C15 C20 -178.2(3) .
C14 C15 C16 C17 -1.8(6) .
C20 C15 C16 C17 178.1(4) .
C15 C16 C17 C18 0.9(6) .
C15 C16 C17 C21 179.8(4) .
C14 C13 C18 C17 0.0(6) .
C19 C13 C18 C17 -177.3(4) .
C16 C17 C18 C13 -0.1(6) .
C21 C17 C18 C13 -178.9(4) .
Zn1 O7 C19 O8 24.9(6) 2_666
Zn1 O7 C19 C13 -154.0(3) 2_666
C14 C13 C19 O8 -148.7(4) .
C18 C13 C19 O8 28.6(6) .
C14 C13 C19 O7 30.3(5) .
C18 C13 C19 O7 -152.4(4) .
Zn2 O5 C20 O6 2.5(5) .
Zn2 O5 C20 C15 -177.1(3) .
C14 C15 C20 O6 -167.4(4) .
C16 C15 C20 O6 12.7(6) .
C14 C15 C20 O5 12.2(6) .
C16 C15 C20 O5 -167.7(4) .
C16 C17 C21 C22' -169.0(19) .
C18 C17 C21 C22' 10(2) .
C16 C17 C21 C24 -1.3(9) .
C18 C17 C21 C24 177.6(7) .
C16 C17 C21 C23 128.4(7) .
C18 C17 C21 C23 -52.8(8) .
C16 C17 C21 C22 -118.2(6) .
C18 C17 C21 C22 60.7(7) .
C16 C17 C21 C24' 59.9(16) .
C18 C17 C21 C24' -121.3(15) .
C16 C17 C21 C23' -43.4(19) .
C18 C17 C21 C23' 135.4(18) .
C29 N1 C25 C26 -0.1(7) .
Zn1 N1 C25 C26 -175.9(4) .
N1 C25 C26 C27 -1.7(8) .
C25 C26 C27 C28 1.2(9) .
C26 C27 C28 C29 1.0(8) .
C25 N1 C29 C28 2.5(6) .
Zn1 N1 C29 C28 178.6(3) .
C25 N1 C29 C30 -174.9(4) .
Zn1 N1 C29 C30 1.2(4) .
C27 C28 C29 N1 -2.9(7) .
C27 C28 C29 C30 174.3(4) .
C34 N2 C30 C31 -1.2(6) .
Zn1 N2 C30 C31 179.5(3) .
C34 N2 C30 C29 177.2(4) .
Zn1 N2 C30 C29 -2.2(4) .
N1 C29 C30 N2 0.6(5) .
C28 C29 C30 N2 -176.7(4) .
N1 C29 C30 C31 178.9(4) .
C28 C29 C30 C31 1.6(6) .
N2 C30 C31 C32 1.1(7) .
C29 C30 C31 C32 -177.1(4) .
C30 C31 C32 C33 0.2(8) .
C31 C32 C33 C34 -1.3(8) .
C30 N2 C34 C33 0.0(7) .
Zn1 N2 C34 C33 179.2(4) .
C32 C33 C34 N2 1.3(8) .
C39 N3 C35 C36 -0.4(7) .
Zn2 N3 C35 C36 -173.4(4) .
N3 C35 C36 C37 1.4(9) .
C35 C36 C37 C38 -0.6(9) .
C36 C37 C38 C39 -1.0(9) .
C35 N3 C39 C38 -1.2(7) .
Zn2 N3 C39 C38 172.4(3) .
C35 N3 C39 C40 178.1(4) .
Zn2 N3 C39 C40 -8.3(5) .
C37 C38 C39 N3 2.0(8) .
C37 C38 C39 C40 -177.3(5) .
C44 N4 C40 C41 -0.4(6) .
Zn2 N4 C40 C41 -175.4(3) .
C44 N4 C40 C39 179.4(4) .
Zn2 N4 C40 C39 4.4(5) .
N3 C39 C40 N4 2.7(5) .
C38 C39 C40 N4 -178.0(4) .
N3 C39 C40 C41 -177.5(4) .
C38 C39 C40 C41 1.8(7) .
N4 C40 C41 C42 -0.2(7) .
C39 C40 C41 C42 180.0(4) .
C40 C41 C42 C43 0.7(8) .
C41 C42 C43 C44 -0.6(9) .
C40 N4 C44 C43 0.5(7) .
Zn2 N4 C44 C43 175.1(4) .
C42 C43 C44 N4 0.0(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354046
