#------------------------------------------------------------------------------
#$Date: 2021-02-12 16:00:40 +0200 (Fri, 12 Feb 2021) $
#$Revision: 261913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560349.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_1560349
loop_
_publ_author_name
'Yuan, Lv-Bing'
'He, Yan-Ping'
'Xu, Hai'
'Zhang, Jian'
_publ_section_title
;
 Syntheses, crystal structures and fluorescent properties of three metal-
 tris(4′-carboxybiphenyl)amine frameworks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              200
_journal_page_last               205
_journal_paper_doi               10.1016/j.jssc.2017.08.024
_journal_volume                  255
_journal_year                    2017
_chemical_formula_sum            'C44 H34 N4 O7.85 Zn'
_chemical_formula_weight         809.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.802(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.8058(8)
_cell_length_b                   14.0548(3)
_cell_length_c                   15.4366(4)
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.1190
_cell_measurement_theta_min      4.2650
_cell_volume                     7436.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.773
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       none
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.773
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8539
_diffrn_reflns_point_group_measured_fraction_full 0.773
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         59.205
_diffrn_reflns_theta_min         4.275
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3350
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.791
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1081
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3592
_refine_ls_wR_factor_ref         0.3770
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4500
_reflns_number_total             5201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1560349
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.11849(3) -0.70497(7) 0.73975(6) 0.0423(5) Uani 1 1 d . . . . .
O1 O 0.19915(11) -0.5536(3) 0.8036(3) 0.0299(10) Uani 1 1 d . U . . .
O2 O 0.13578(14) -0.5706(4) 0.7355(4) 0.0419(14) Uani 0.85 1 d . U P . .
O3 O 0.29218(12) 0.7823(3) 0.6352(3) 0.0288(10) Uani 1 1 d . . . . .
O4 O 0.34131(11) 0.7007(3) 0.7278(3) 0.0282(10) Uani 1 1 d . U . . .
O5 O 0.09830(18) -0.6946(4) 0.8430(5) 0.0657(17) Uani 1 1 d . U . . .
O6 O -0.07993(14) 0.2998(3) -0.1225(4) 0.0454(13) Uani 1 1 d . U . . .
O7 O -0.07190(17) 0.1513(4) -0.1614(4) 0.0386(14) Uani 0.8 1 d . . P . .
O7' O -0.0925(9) 0.148(2) -0.1355(19) 0.054(7) Uani 0.2 1 d . U P . .
N2 N 0.14997(13) 0.1196(3) 0.4696(3) 0.0246(11) Uani 1 1 d . . . . .
N3 N 0.0902(2) 0.4657(5) 0.5146(5) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.0872 0.4173 0.5459 0.077 Uiso 1 1 calc R U . . .
C2 C 0.1227(3) 0.4752(7) 0.4891(7) 0.070(3) Uani 1 1 d . . . . .
H2A H 0.1413 0.4274 0.5070 0.084 Uiso 1 1 calc R U . . .
C3 C 0.0584(3) 0.5426(13) 0.4871(12) 0.139(6) Uani 1 1 d . . . . .
H3B H 0.0370 0.5260 0.5102 0.209 Uiso 1 1 calc R U . . .
H3C H 0.0690 0.6028 0.5118 0.209 Uiso 1 1 calc R U . . .
H3D H 0.0493 0.5469 0.4224 0.209 Uiso 1 1 calc R U . . .
C4 C 0.28647(15) 0.6157(4) 0.6424(3) 0.0203(12) Uani 1 1 d . . . . .
C5 C 0.19761(17) -0.2858(4) 0.6868(4) 0.0264(14) Uani 1 1 d . . . . .
H5A H 0.2207 -0.2564 0.6853 0.032 Uiso 1 1 calc R U . . .
C6 C 0.19285(16) -0.0957(4) 0.5976(4) 0.0255(13) Uani 1 1 d . . . . .
H6A H 0.2173 -0.1235 0.6202 0.031 Uiso 1 1 calc R U . . .
C7 C 0.16265(15) -0.2375(4) 0.6535(3) 0.0167(11) Uani 1 1 d . . . . .
C8 C 0.16674(17) -0.5197(5) 0.7617(4) 0.0329(15) Uani 1 1 d . U . . .
C9 C 0.20787(15) 0.3371(4) 0.4665(3) 0.0210(12) Uani 1 1 d . . . . .
H9A H 0.2138 0.3767 0.4240 0.025 Uiso 1 1 calc R U . . .
C10 C 0.29887(15) 0.5327(4) 0.6896(3) 0.0204(12) Uani 1 1 d . . . . .
H10A H 0.3211 0.5324 0.7390 0.024 Uiso 1 1 calc R U . . .
C11 C 0.15434(16) 0.0341(4) 0.5189(4) 0.0232(12) Uani 1 1 d . U . . .
C12 C 0.18483(15) 0.2569(4) 0.4375(4) 0.0223(12) Uani 1 1 d . . . . .
H12A H 0.1754 0.2436 0.3760 0.027 Uiso 1 1 calc R U . . .
C13 C 0.24505(16) 0.4469(4) 0.5888(3) 0.0206(12) Uani 1 1 d . . . . .
C14 C 0.19909(15) -0.3759(4) 0.7220(4) 0.0238(13) Uani 1 1 d . . . . .
H14A H 0.2230 -0.4067 0.7418 0.029 Uiso 1 1 calc R U . . .
C15 C 0.07654(15) 0.0715(4) 0.2484(4) 0.0256(13) Uani 1 1 d . . . . .
H15A H 0.0699 0.0227 0.2060 0.031 Uiso 1 1 calc R U . . .
C16 C 0.16034(15) -0.1424(4) 0.6096(3) 0.0181(12) Uani 1 1 d . . . . .
C17 C 0.30861(17) 0.7058(4) 0.6697(4) 0.0231(13) Uani 1 1 d . U . . .
C18 C 0.18985(15) -0.0100(4) 0.5535(4) 0.0260(13) Uani 1 1 d . . . . .
H18A H 0.2122 0.0188 0.5468 0.031 Uiso 1 1 calc R U . . .
C19 C 0.05572(15) 0.1574(4) 0.2335(4) 0.0226(12) Uani 1 1 d . . . . .
C20 C 0.27745(16) 0.4483(4) 0.6622(3) 0.0211(12) Uani 1 1 d . . . . .
H20A H 0.2855 0.3926 0.6946 0.025 Uiso 1 1 calc R U . . .
C21 C 0.22222(15) 0.3592(4) 0.5583(3) 0.0205(12) Uani 1 1 d . . . . .
C22 C 0.16622(15) -0.4216(4) 0.7286(3) 0.0222(12) Uani 1 1 d . . . . .
C23 C 0.00287(16) 0.0969(5) 0.0977(4) 0.0322(15) Uani 1 1 d . . . . .
H23A H 0.0074 0.0357 0.1212 0.039 Uiso 1 1 calc R U . . .
C24 C 0.23271(16) 0.5325(4) 0.5410(3) 0.0218(12) Uani 1 1 d . . . . .
H24A H 0.2106 0.5325 0.4913 0.026 Uiso 1 1 calc R U . . .
C25 C 0.25308(15) 0.6156(4) 0.5671(3) 0.0221(13) Uani 1 1 d . . . . .
H25A H 0.2448 0.6716 0.5351 0.027 Uiso 1 1 calc R U . . .
C26 C 0.17606(17) 0.1977(4) 0.4990(4) 0.0232(13) Uani 1 1 d . . . . .
C27 C 0.12893(18) -0.2824(5) 0.6616(5) 0.0380(17) Uani 1 1 d . . . . .
H27A H 0.1052 -0.2503 0.6434 0.046 Uiso 1 1 calc R U . . .
C28 C 0.21388(19) 0.2959(4) 0.6207(4) 0.0267(14) Uani 1 1 d . . . . .
H28A H 0.2242 0.3072 0.6824 0.032 Uiso 1 1 calc R U . . .
C29 C 0.01625(18) 0.2639(5) 0.1100(4) 0.0311(14) Uani 1 1 d . . . . .
H29A H 0.0306 0.3152 0.1402 0.037 Uiso 1 1 calc R U . . .
C30 C 0.06511(16) 0.2264(4) 0.2994(4) 0.0277(14) Uani 1 1 d . . . . .
H30A H 0.0506 0.2823 0.2915 0.033 Uiso 1 1 calc R U . . .
C31 C 0.09589(18) 0.2142(4) 0.3779(4) 0.0266(14) Uani 1 1 d . . . . .
H31A H 0.1018 0.2615 0.4219 0.032 Uiso 1 1 calc R U . . .
C32 C 0.02451(16) 0.1735(4) 0.1465(4) 0.0265(13) Uani 1 1 d . . . . .
C33 C -0.02476(18) 0.1114(4) 0.0162(4) 0.0318(15) Uani 1 1 d . . . . .
H33A H -0.0381 0.0599 -0.0162 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1904(2) 0.2166(4) 0.5913(4) 0.0303(15) Uani 1 1 d . . . . .
H34A H 0.1843 0.1764 0.6331 0.036 Uiso 1 1 calc R U . . .
C35 C 0.11754(15) 0.1313(4) 0.3898(4) 0.0219(12) Uani 1 1 d . . . . .
C36 C -0.03294(19) 0.2042(5) -0.0185(5) 0.0356(16) Uani 1 1 d . . . . .
C37 C 0.12229(17) -0.0104(5) 0.5318(5) 0.046(2) Uani 1 1 d . U . . .
H37A H 0.0979 0.0177 0.5086 0.055 Uiso 1 1 calc R U . . .
C38 C 0.10734(15) 0.0598(4) 0.3275(4) 0.0249(13) Uani 1 1 d . . . . .
H38A H 0.1210 0.0026 0.3378 0.030 Uiso 1 1 calc R U . . .
C39 C 0.12477(18) -0.0949(5) 0.5778(6) 0.048(2) Uani 1 1 d . . . . .
H39A H 0.1025 -0.1209 0.5877 0.057 Uiso 1 1 calc R U . . .
C40 C 0.13016(18) -0.3724(5) 0.6958(5) 0.047(2) Uani 1 1 d . . . . .
H40A H 0.1071 -0.4019 0.6976 0.056 Uiso 1 1 calc R U . . .
C41 C -0.01263(18) 0.2799(5) 0.0300(4) 0.0316(15) Uani 1 1 d . . . . .
H41A H -0.0184 0.3417 0.0088 0.038 Uiso 1 1 calc R U . . .
C42 C -0.06426(19) 0.2177(5) -0.1063(4) 0.0369(17) Uani 1 1 d . U . . .
C43 C 0.0890(5) -0.7567(13) 0.8930(11) 0.141(5) Uani 1 1 d D U . . .
H43A H 0.1013 -0.7626 0.9547 0.169 Uiso 1 1 calc R U . . .
N1 N 0.0576(5) -0.8170(11) 0.8440(11) 0.168(5) Uani 1 1 d D U . . .
H1A H 0.0515 -0.8159 0.7859 0.202 Uiso 1 1 calc R U . . .
O8 O 0.1300(6) 0.5359(17) 0.448(3) 0.61(5) Uani 1 1 d . . . . .
C1 C 0.0358(6) -0.8780(17) 0.8844(15) 0.196(7) Uani 1 1 d D U . . .
H1B H 0.0164 -0.9109 0.8380 0.295 Uiso 1 1 calc R U . . .
H1C H 0.0530 -0.9234 0.9224 0.295 Uiso 1 1 calc R U . . .
H1D H 0.0233 -0.8410 0.9203 0.295 Uiso 1 1 calc R U . . .
C45 C 0.0157(9) 0.570(4) 0.242(3) 0.34(3) Uani 1 1 d . . . . .
N4 N 0.0325(9) 0.5152(16) 0.211(3) 0.33(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
O4 Zn1 O5 105.6(2) 4_536 .
O4 Zn1 O6 123.2(2) 4_536 2_545
O5 Zn1 O6 115.6(3) . 2_545
O4 Zn1 O2 116.60(19) 4_536 .
O5 Zn1 O2 98.6(3) . .
O6 Zn1 O2 94.6(2) 2_545 .
O4 Zn1 O7' 73.7(7) 4_536 2_545
O5 Zn1 O7' 114.4(7) . 2_545
O6 Zn1 O7' 54.7(6) 2_545 2_545
O2 Zn1 O7' 141.8(6) . 2_545
O4 Zn1 C42 104.37(19) 4_536 2_545
O5 Zn1 C42 108.0(2) . 2_545
O6 Zn1 C42 27.6(2) 2_545 2_545
O2 Zn1 C42 122.2(2) . 2_545
O7' Zn1 C42 30.7(7) 2_545 2_545
C8 O2 Zn1 139.9(4) . .
C17 O4 Zn1 128.5(4) . 4_566
C43 O5 Zn1 132.3(11) . .
C42 O6 Zn1 107.9(4) . 2_565
O7' O7 C42 78.1(19) . .
O7 O7' C42 60.7(19) . .
O7 O7' Zn1 83(2) . 2_565
C42 O7' Zn1 74.6(13) . 2_565
C11 N2 C26 121.6(4) . .
C11 N2 C35 119.8(4) . .
C26 N2 C35 118.5(4) . .
C2 N3 C3 119.1(9) . .
C2 N3 H3A 120.4 . .
C3 N3 H3A 120.4 . .
O8 C2 N3 126.7(16) . .
O8 C2 H2A 116.7 . .
N3 C2 H2A 116.7 . .
N3 C3 H3B 109.5 . .
N3 C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N3 C3 H3D 109.5 . .
H3B C3 H3D 109.5 . .
H3C C3 H3D 109.5 . .
C10 C4 C25 120.2(5) . .
C10 C4 C17 120.4(5) . .
C25 C4 C17 119.3(5) . .
C14 C5 C7 121.8(5) . .
C14 C5 H5A 119.1 . .
C7 C5 H5A 119.1 . .
C18 C6 C16 122.0(5) . .
C18 C6 H6A 119.0 . .
C16 C6 H6A 119.0 . .
C5 C7 C27 117.1(5) . .
C5 C7 C16 122.3(5) . .
C27 C7 C16 120.6(5) . .
O1 C8 O2 122.7(6) . .
O1 C8 C22 117.1(5) . .
O2 C8 C22 119.4(5) . .
C12 C9 C21 121.1(5) . .
C12 C9 H9A 119.4 . .
C21 C9 H9A 119.4 . .
C4 C10 C20 119.3(5) . .
C4 C10 H10A 120.4 . .
C20 C10 H10A 120.4 . .
C18 C11 C37 117.1(5) . .
C18 C11 N2 122.7(5) . .
C37 C11 N2 120.1(5) . .
C26 C12 C9 120.3(5) . .
C26 C12 H12A 119.9 . .
C9 C12 H12A 119.9 . .
C20 C13 C24 118.8(5) . .
C20 C13 C21 122.3(5) . .
C24 C13 C21 118.9(5) . .
C5 C14 C22 121.7(5) . .
C5 C14 H14A 119.1 . .
C22 C14 H14A 119.1 . .
C38 C15 C19 119.5(5) . .
C38 C15 H15A 120.3 . .
C19 C15 H15A 120.3 . .
C39 C16 C6 116.1(5) . .
C39 C16 C7 120.9(5) . .
C6 C16 C7 123.0(5) . .
O4 C17 O3 125.0(5) . .
O4 C17 C4 117.6(5) . .
O3 C17 C4 117.3(5) . .
C6 C18 C11 121.3(5) . .
C6 C18 H18A 119.4 . .
C11 C18 H18A 119.4 . .
C30 C19 C15 118.7(5) . .
C30 C19 C32 121.2(5) . .
C15 C19 C32 120.1(5) . .
C13 C20 C10 121.3(5) . .
C13 C20 H20A 119.4 . .
C10 C20 H20A 119.4 . .
C9 C21 C28 117.8(5) . .
C9 C21 C13 121.1(5) . .
C28 C21 C13 121.1(5) . .
C14 C22 C40 117.2(5) . .
C14 C22 C8 122.8(5) . .
C40 C22 C8 119.9(5) . .
C33 C23 C32 121.0(6) . .
C33 C23 H23A 119.5 . .
C32 C23 H23A 119.5 . .
C25 C24 C13 120.7(5) . .
C25 C24 H24A 119.6 . .
C13 C24 H24A 119.6 . .
C24 C25 C4 119.7(5) . .
C24 C25 H25A 120.2 . .
C4 C25 H25A 120.2 . .
C12 C26 C34 120.2(5) . .
C12 C26 N2 120.6(5) . .
C34 C26 N2 119.1(5) . .
C40 C27 C7 121.3(6) . .
C40 C27 H27A 119.4 . .
C7 C27 H27A 119.4 . .
C34 C28 C21 120.8(5) . .
C34 C28 H28A 119.6 . .
C21 C28 H28A 119.6 . .
C41 C29 C32 122.0(6) . .
C41 C29 H29A 119.0 . .
C32 C29 H29A 119.0 . .
C31 C30 C19 121.3(5) . .
C31 C30 H30A 119.4 . .
C19 C30 H30A 119.4 . .
C30 C31 C35 119.5(5) . .
C30 C31 H31A 120.3 . .
C35 C31 H31A 120.3 . .
C29 C32 C23 117.5(5) . .
C29 C32 C19 121.4(5) . .
C23 C32 C19 121.1(5) . .
C23 C33 C36 120.1(6) . .
C23 C33 H33A 119.9 . .
C36 C33 H33A 119.9 . .
C28 C34 C26 119.7(5) . .
C28 C34 H34A 120.1 . .
C26 C34 H34A 120.1 . .
C38 C35 C31 120.1(5) . .
C38 C35 N2 120.3(5) . .
C31 C35 N2 119.6(5) . .
C41 C36 C33 119.2(6) . .
C41 C36 C42 122.1(6) . .
C33 C36 C42 118.7(6) . .
C39 C37 C11 122.6(6) . .
C39 C37 H37A 118.7 . .
C11 C37 H37A 118.7 . .
C35 C38 C15 120.7(5) . .
C35 C38 H38A 119.6 . .
C15 C38 H38A 119.6 . .
C37 C39 C16 120.8(6) . .
C37 C39 H39A 119.6 . .
C16 C39 H39A 119.6 . .
C27 C40 C22 120.8(6) . .
C27 C40 H40A 119.6 . .
C22 C40 H40A 119.6 . .
C36 C41 C29 120.0(6) . .
C36 C41 H41A 120.0 . .
C29 C41 H41A 120.0 . .
O7 C42 O6 123.4(6) . .
O7 C42 O7' 41.2(12) . .
O6 C42 O7' 109.9(12) . .
O7 C42 C36 118.9(6) . .
O6 C42 C36 117.6(6) . .
O7' C42 C36 119.1(12) . .
O7 C42 Zn1 78.9(4) . 2_565
O6 C42 Zn1 44.6(3) . 2_565
O7' C42 Zn1 74.7(12) . 2_565
C36 C42 Zn1 162.1(5) . 2_565
O5 C43 N1 112.8(13) . .
O5 C43 H43A 123.6 . .
N1 C43 H43A 123.6 . .
C1 N1 C43 124.8(16) . .
C1 N1 H1A 117.6 . .
C43 N1 H1A 117.6 . .
N1 C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C1 H1D 109.5 . .
H1B C1 H1D 109.5 . .
H1C C1 H1D 109.5 . .
N4 C45 C45 134(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.915(4) 4_536
Zn1 O5 1.936(7) .
Zn1 O6 1.935(5) 2_545
Zn1 O2 1.995(5) .
Zn1 O7' 2.62(3) 2_545
Zn1 C42 2.624(6) 2_545
O1 C8 1.248(7) .
O2 C8 1.282(8) .
O3 C17 1.267(7) .
O4 C17 1.254(7) .
O4 Zn1 1.915(4) 4_566
O5 C43 1.272(15) .
O6 C42 1.276(8) .
O6 Zn1 1.934(5) 2_565
O7 O7' 0.94(3) .
O7 C42 1.239(9) .
O7' C42 1.39(3) .
O7' Zn1 2.62(3) 2_565
N2 C11 1.406(7) .
N2 C26 1.427(7) .
N2 C35 1.437(7) .
N3 C2 1.339(12) .
N3 C3 1.539(16) .
N3 H3A 0.8600 .
C2 O8 1.14(3) .
C2 H2A 0.9300 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C3 H3D 0.9600 .
C4 C10 1.379(8) .
C4 C25 1.407(7) .
C4 C17 1.489(8) .
C5 C14 1.372(8) .
C5 C7 1.386(8) .
C5 H5A 0.9300 .
C6 C18 1.373(8) .
C6 C16 1.395(7) .
C6 H6A 0.9300 .
C7 C27 1.400(8) .
C7 C16 1.490(8) .
C8 C22 1.470(8) .
C9 C12 1.392(8) .
C9 C21 1.395(7) .
C9 H9A 0.9300 .
C10 C20 1.409(8) .
C10 H10A 0.9300 .
C11 C18 1.376(8) .
C11 C37 1.372(8) .
C12 C26 1.366(8) .
C12 H12A 0.9300 .
C13 C20 1.368(7) .
C13 C24 1.413(8) .
C13 C21 1.479(8) .
C14 C22 1.370(8) .
C14 H14A 0.9300 .
C15 C38 1.398(8) .
C15 C19 1.404(8) .
C15 H15A 0.9300 .
C16 C39 1.395(8) .
C18 H18A 0.9300 .
C19 C30 1.376(8) .
C19 C32 1.494(8) .
C20 H20A 0.9300 .
C21 C28 1.406(8) .
C22 C40 1.422(8) .
C23 C33 1.373(8) .
C23 C32 1.410(8) .
C23 H23A 0.9300 .
C24 C25 1.375(8) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C34 1.394(9) .
C27 C40 1.367(9) .
C27 H27A 0.9300 .
C28 C34 1.391(8) .
C28 H28A 0.9300 .
C29 C41 1.380(9) .
C29 C32 1.386(9) .
C29 H29A 0.9300 .
C30 C31 1.392(9) .
C30 H30A 0.9300 .
C31 C35 1.382(8) .
C31 H31A 0.9300 .
C33 C36 1.407(9) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C38 1.366(8) .
C36 C41 1.381(9) .
C36 C42 1.500(9) .
C37 C39 1.373(9) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C42 Zn1 2.624(6) 2_565
C43 N1 1.436(9) .
C43 H43A 0.9300 .
N1 C1 1.419(10) .
N1 H1A 0.8600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 H1D 0.9600 .
C45 N4 1.16(6) .
C45 C45 1.21(9) 2
