#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202140.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_7202140
loop_
_publ_author_name
'Yao, Jing'
'Lu, Zhen-Da'
'Li, Yi-Zhi'
'Lin, Jian-Guo'
'Duan, Xian-Ying'
'Gao, Song'
'Meng, Qing-Jin'
'Lu, Chang-Sheng'
_publ_section_title
;
 Three-dimensional metal--organic frameworks constructed from bix and
 1,2,4-benzenetricarboxylate
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1379
_journal_paper_doi               10.1039/b805263h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C83 H65 N16 O18 Zn4'
_chemical_formula_sum            'C83 H65 N16 O18 Zn4'
_chemical_formula_weight         1836.07
_chemical_name_systematic
;
?
;
_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                114.061(2)
_cell_angle_beta                 106.5910(10)
_cell_angle_gamma                94.815(3)
_cell_formula_units_Z            1
_cell_length_a                   10.142(2)
_cell_length_b                   14.930(4)
_cell_length_c                   15.4664(16)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.458
_cell_measurement_theta_min      3.056
_cell_volume                     1995.0(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18626
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             939
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                5970
_reflns_number_total             7849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805263h.txt
_cod_data_source_block           70308b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7202140
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
C1 C 0.7796(11) 1.0129(7) 1.0041(7) 0.044(2) Uani 0.50 1 d P . .
C2 C 0.6407(5) 1.0002(4) 0.9978(3) 0.0503(13) Uani 1 1 d . . .
C3 C 0.5209(5) 0.9574(3) 0.9081(3) 0.0430(11) Uani 1 1 d . . .
C4 C 0.3862(5) 0.9551(3) 0.9060(3) 0.0415(11) Uani 1 1 d . . .
H4 H 0.3113 0.9256 0.8445 0.050 Uiso 1 1 calc R . .
C5 C 0.5526(6) 0.9064(4) 0.8131(3) 0.0518(13) Uani 1 1 d . . .
C6 C 0.2020(4) 0.7374(3) 0.4645(3) 0.0328(9) Uani 1 1 d . . .
C7 C 0.0507(4) 0.6821(3) 0.4013(3) 0.0265(8) Uani 1 1 d . . .
C8 C -0.0504(4) 0.7026(3) 0.4525(3) 0.0327(9) Uani 1 1 d . . .
H8 H -0.0191 0.7434 0.5219 0.039 Uiso 1 1 calc R . .
C9 C -0.1905(4) 0.6627(3) 0.4000(3) 0.0333(9) Uani 1 1 d . . .
H9 H -0.2549 0.6777 0.4333 0.040 Uiso 1 1 calc R . .
C10 C -0.2388(4) 0.5987(3) 0.2955(3) 0.0273(8) Uani 1 1 d . . .
C11 C -0.1410(4) 0.5795(3) 0.2464(3) 0.0366(9) Uani 1 1 d . . .
H11 H -0.1725 0.5374 0.1772 0.044 Uiso 1 1 calc R . .
C12 C 0.0054(4) 0.6227(3) 0.2997(3) 0.0345(9) Uani 1 1 d . . .
C13 C 0.0962(4) 0.5966(3) 0.2378(3) 0.0309(8) Uani 1 1 d . . .
C14 C -0.3953(4) 0.5627(3) 0.2358(3) 0.0333(9) Uani 1 1 d . . .
C15 C 0.5401(4) 0.8596(3) 0.4709(3) 0.0238(7) Uani 1 1 d . . .
H15 H 0.4567 0.8201 0.4175 0.029 Uiso 1 1 calc R . .
C16 C 0.7092(4) 0.9242(3) 0.6136(3) 0.0354(9) Uani 1 1 d . . .
H16 H 0.7671 0.9378 0.6783 0.042 Uiso 1 1 calc R . .
C17 C 0.7356(5) 0.9697(3) 0.5569(3) 0.0440(11) Uani 1 1 d . . .
H17 H 0.8127 1.0210 0.5765 0.053 Uiso 1 1 calc R . .
C18 C 0.6098(4) 0.9540(3) 0.3839(3) 0.0315(8) Uani 1 1 d . . .
H18A H 0.6288 1.0268 0.4115 0.038 Uiso 1 1 calc R . .
H18B H 0.5123 0.9272 0.3383 0.038 Uiso 1 1 calc R . .
C19 C 0.7059(5) 0.9147(3) 0.3252(3) 0.0387(10) Uani 1 1 d . . .
C20 C 0.8073(5) 0.9805(4) 0.3223(3) 0.0439(11) Uani 1 1 d . . .
H20 H 0.8205 1.0497 0.3593 0.053 Uiso 1 1 calc R . .
C21 C 0.8898(5) 0.9420(4) 0.2634(4) 0.0525(13) Uani 1 1 d . . .
H21 H 0.9621 0.9853 0.2643 0.063 Uiso 1 1 calc R . .
C22 C 0.8647(4) 0.8437(3) 0.2064(3) 0.0323(9) Uani 1 1 d . . .
C23 C 0.7602(5) 0.7762(3) 0.2033(4) 0.0414(11) Uani 1 1 d . . .
H23 H 0.7447 0.7077 0.1614 0.050 Uiso 1 1 calc R . .
C24 C 0.6791(5) 0.8099(3) 0.2619(4) 0.0455(11) Uani 1 1 d . . .
H24 H 0.6080 0.7650 0.2602 0.055 Uiso 1 1 calc R . .
C25 C 0.9552(5) 0.8003(4) 0.1384(3) 0.0436(11) Uani 1 1 d . . .
H25A H 1.0113 0.8551 0.1367 0.052 Uiso 1 1 calc R . .
H25B H 1.0193 0.7668 0.1670 0.052 Uiso 1 1 calc R . .
C26 C 0.7667(4) 0.7528(3) -0.0286(3) 0.0371(10) Uani 1 1 d . . .
H26 H 0.7500 0.8162 -0.0176 0.045 Uiso 1 1 calc R . .
C27 C 0.7016(5) 0.6662(4) -0.1101(3) 0.0436(11) Uani 1 1 d . . .
H27 H 0.6329 0.6594 -0.1684 0.052 Uiso 1 1 calc R . .
C28 C 0.8511(4) 0.6323(3) -0.0064(3) 0.0339(9) Uani 1 1 d . . .
H28 H 0.9058 0.5975 0.0220 0.041 Uiso 1 1 calc R . .
C29 C 0.5312(4) 0.5887(3) 0.6232(3) 0.0328(9) Uani 1 1 d . . .
H29 H 0.4467 0.5714 0.6310 0.039 Uiso 1 1 calc R . .
C30 C 0.6962(4) 0.6728(3) 0.6066(3) 0.0271(8) Uani 1 1 d . . .
H30 H 0.7508 0.7226 0.6017 0.033 Uiso 1 1 calc R . .
C31 C 0.6273(5) 0.5347(3) 0.6191(3) 0.0391(10) Uani 1 1 d . . .
H31 H 0.6240 0.4743 0.6236 0.047 Uiso 1 1 calc R . .
C32 C 0.8686(4) 0.5599(3) 0.5941(2) 0.0274(8) Uani 1 1 d . . .
H32A H 0.8584 0.4878 0.5706 0.033 Uiso 1 1 calc R . .
H32B H 0.8845 0.5757 0.5424 0.033 Uiso 1 1 calc R . .
C33 C 0.9938(4) 0.6134(3) 0.6884(3) 0.0309(9) Uani 1 1 d . . .
C34 C 1.1262(5) 0.6397(4) 0.6807(3) 0.0419(10) Uani 1 1 d . . .
H34 H 1.1333 0.6313 0.6194 0.050 Uiso 1 1 calc R . .
C35 C 1.2471(5) 0.6794(4) 0.7701(3) 0.0437(11) Uani 1 1 d . . .
H35 H 1.3352 0.6964 0.7666 0.052 Uiso 1 1 calc R . .
C36 C 1.2386(4) 0.6933(3) 0.8605(3) 0.0263(8) Uani 1 1 d . . .
C37 C 1.1065(4) 0.6679(3) 0.8691(3) 0.0347(9) Uani 1 1 d . . .
H37 H 1.1005 0.6762 0.9307 0.042 Uiso 1 1 calc R . .
C38 C 0.9895(4) 0.6310(3) 0.7847(3) 0.0371(10) Uani 1 1 d . . .
H38 H 0.9021 0.6166 0.7902 0.045 Uiso 1 1 calc R . .
C39 C 1.3786(4) 0.7326(3) 0.9488(3) 0.0330(9) Uani 1 1 d . . .
H39A H 1.4466 0.6951 0.9277 0.040 Uiso 1 1 calc R . .
H39B H 1.4153 0.8029 0.9686 0.040 Uiso 1 1 calc R . .
C40 C 1.3181(4) 0.7900(3) 1.1080(3) 0.0344(9) Uani 1 1 d . . .
H40 H 1.3041 0.8532 1.1155 0.041 Uiso 1 1 calc R . .
H41 H 1.2701 0.7690 1.2229 0.041 Uiso 1 1 d R . .
C41 C 1.3001(4) 0.7425(3) 1.1688(3) 0.0303(8) Uani 1 1 d . . .
C42 C 1.3652(5) 0.6421(3) 1.0532(3) 0.0395(10) Uani 1 1 d . . .
H42 H 1.3896 0.5849 1.0132 0.047 Uiso 1 1 calc R . .
N1 N 0.5710(3) 0.6735(2) 0.6144(2) 0.0286(7) Uani 1 1 d . . .
N2 N 0.7339(4) 0.5867(3) 0.6068(2) 0.0344(8) Uani 1 1 d . . .
N3 N 1.3603(3) 0.7226(3) 1.0369(2) 0.0299(7) Uani 1 1 d . . .
N4 N 1.3324(4) 0.6519(3) 1.1300(2) 0.0350(8) Uani 1 1 d . . .
N5 N 0.5813(3) 0.8545(2) 0.5574(2) 0.0305(7) Uani 1 1 d . . .
N6 N 0.6288(4) 0.9260(2) 0.4683(3) 0.0324(7) Uani 1 1 d . . .
N7 N 0.8642(4) 0.7294(3) 0.0364(2) 0.0336(8) Uani 1 1 d . . .
N8 N 0.7481(4) 0.5898(3) -0.0969(3) 0.0355(8) Uani 1 1 d . . .
O1 O 0.8406(7) 1.0567(4) 0.9685(5) 0.0452(15) Uani 0.50 1 d P . .
O2 O 0.8657(8) 0.9852(6) 1.0601(5) 0.061(2) Uani 0.50 1 d P . .
H2A H 0.9538 0.9886 1.0488 0.073 Uiso 0.50 1 d PR . .
O3 O 0.6786(4) 0.9017(3) 0.8120(2) 0.0624(10) Uani 1 1 d . . .
O4 O 0.4471(3) 0.8660(2) 0.7298(2) 0.0372(7) Uani 1 1 d . . .
O5 O 0.2724(3) 0.7009(2) 0.5201(2) 0.0406(7) Uani 1 1 d . . .
O6 O 0.2435(3) 0.8135(2) 0.4630(2) 0.0352(6) Uani 1 1 d . . .
O7 O 0.2281(3) 0.6069(2) 0.2897(2) 0.0371(7) Uani 1 1 d . . .
O8 O 0.0507(3) 0.5670(2) 0.1467(2) 0.0372(7) Uani 1 1 d . . .
O9 O -0.4781(3) 0.5816(2) 0.2846(2) 0.0410(7) Uani 1 1 d . . .
O10 O -0.4323(3) 0.5140(3) 0.1406(2) 0.0487(8) Uani 1 1 d . . .
Zn1 Zn 0.67232(5) 0.44311(4) -0.19128(3) 0.03301(13) Uani 1 1 d . . .
Zn2 Zn 0.46611(5) 0.77978(3) 0.60436(3) 0.02773(12) 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 0.0033 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 C1 O2 111.4(9) . . ?
O1 C1 C2 129.1(9) . . ?
O2 C1 C2 119.2(9) . . ?
C1 C2 C3 126.3(5) . . ?
C1 C2 C4 116.9(5) . 2_677 ?
C3 C2 C4 116.5(4) . 2_677 ?
C4 C3 C2 124.1(4) . . ?
C4 C3 C5 121.3(4) . . ?
C2 C3 C5 114.5(4) . . ?
C3 C4 C2 119.4(4) . 2_677 ?
C3 C4 H4 120.3 . . ?
C2 C4 H4 120.3 2_677 . ?
O4 C5 O3 119.8(4) . . ?
O4 C5 C3 116.8(5) . . ?
O3 C5 C3 123.4(4) . . ?
O6 C6 O5 125.7(4) . . ?
O6 C6 C7 117.8(4) . . ?
O5 C6 C7 116.4(4) . . ?
C12 C7 C8 120.0(3) . . ?
C12 C7 C6 123.4(4) . . ?
C8 C7 C6 116.3(3) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 C14 120.6(3) . . ?
C9 C10 C14 119.9(3) . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 118.8(4) . . ?
C7 C12 C13 125.8(4) . . ?
C11 C12 C13 115.4(3) . . ?
O8 C13 O7 123.7(4) . . ?
O8 C13 C12 122.5(4) . . ?
O7 C13 C12 113.8(3) . . ?
O9 C14 O10 125.4(4) . . ?
O9 C14 C10 117.6(3) . . ?
O10 C14 C10 117.0(3) . . ?
N6 C15 N5 112.7(3) . . ?
N6 C15 H15 123.7 . . ?
N5 C15 H15 123.7 . . ?
C17 C16 N5 107.9(4) . . ?
C17 C16 H16 126.1 . . ?
N5 C16 H16 126.1 . . ?
N6 C17 C16 106.6(4) . . ?
N6 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
N6 C18 C19 112.5(3) . . ?
N6 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N6 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C24 119.5(4) . . ?
C20 C19 C18 120.8(4) . . ?
C24 C19 C18 119.2(4) . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 122.5(4) . . ?
C21 C22 C25 119.9(4) . . ?
C23 C22 C25 117.6(4) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
C19 C24 H24 120.7 . . ?
N7 C25 C22 110.4(4) . . ?
N7 C25 H25A 109.6 . . ?
C22 C25 H25A 109.6 . . ?
N7 C25 H25B 109.6 . . ?
C22 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 N7 105.4(4) . . ?
C27 C26 H26 127.3 . . ?
N7 C26 H26 127.3 . . ?
C26 C27 N8 110.7(4) . . ?
C26 C27 H27 124.7 . . ?
N8 C27 H27 124.7 . . ?
N7 C28 N8 110.3(4) . . ?
N7 C28 H28 124.8 . . ?
N8 C28 H28 124.8 . . ?
C31 C29 N1 111.7(4) . . ?
C31 C29 H29 124.2 . . ?
N1 C29 H29 124.2 . . ?
N1 C30 N2 109.0(4) . . ?
N1 C30 H30 125.5 . . ?
N2 C30 H30 125.5 . . ?
C29 C31 N2 105.3(4) . . ?
C29 C31 H31 127.4 . . ?
N2 C31 H31 127.4 . . ?
C33 C32 N2 113.4(3) . . ?
C33 C32 H32A 108.9 . . ?
N2 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
N2 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 C32 122.8(4) . . ?
C34 C33 C32 118.4(4) . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 C39 115.9(3) . . ?
C37 C36 C39 123.1(3) . . ?
C38 C37 C36 117.8(3) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C37 C38 C33 123.2(4) . . ?
C37 C38 H38 118.4 . . ?
C33 C38 H38 118.4 . . ?
N3 C39 C36 111.0(3) . . ?
N3 C39 H39A 109.4 . . ?
C36 C39 H39A 109.4 . . ?
N3 C39 H39B 109.4 . . ?
C36 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N3 C40 C41 104.7(4) . . ?
N3 C40 H40 127.7 . . ?
C41 C40 H40 127.7 . . ?
N4 C41 C40 106.9(3) . . ?
N4 C41 H41 127.5 . . ?
C40 C41 H41 125.6 . . ?
N4 C42 N3 112.4(4) . . ?
N4 C42 H42 123.8 . . ?
N3 C42 H42 123.8 . . ?
C30 N1 C29 106.4(3) . . ?
C30 N1 Zn2 122.6(3) . . ?
C29 N1 Zn2 130.9(3) . . ?
C30 N2 C31 107.7(3) . . ?
C30 N2 C32 122.8(4) . . ?
C31 N2 C32 129.6(3) . . ?
C42 N3 C40 107.8(4) . . ?
C42 N3 C39 126.4(4) . . ?
C40 N3 C39 125.3(3) . . ?
C42 N4 C41 108.2(4) . . ?
C42 N4 Zn1 129.5(3) . 2_766 ?
C41 N4 Zn1 122.3(3) . 2_766 ?
C15 N5 C16 104.6(3) . . ?
C15 N5 Zn2 126.7(3) . . ?
C16 N5 Zn2 127.9(3) . . ?
C15 N6 C17 108.2(3) . . ?
C15 N6 C18 126.1(3) . . ?
C17 N6 C18 125.6(3) . . ?
C28 N7 C26 108.0(3) . . ?
C28 N7 C25 126.6(4) . . ?
C26 N7 C25 125.2(4) . . ?
C28 N8 C27 105.5(3) . . ?
C28 N8 Zn1 127.8(3) . . ?
C27 N8 Zn1 126.7(3) . . ?
C1 O2 H2A 109.8 . . ?
C5 O4 Zn2 121.7(3) . . ?
C6 O5 Zn2 114.2(3) . . ?
C13 O7 Zn1 107.3(2) . 2_665 ?
C14 O9 Zn1 109.7(2) . 2_565 ?
O9 Zn1 O7 100.48(12) 2_565 2_665 ?
O9 Zn1 N8 110.71(14) 2_565 . ?
O7 Zn1 N8 112.15(14) 2_665 . ?
O9 Zn1 N4 107.04(14) 2_565 2_766 ?
O7 Zn1 N4 107.50(13) 2_665 2_766 ?
N8 Zn1 N4 117.50(14) . 2_766 ?
O4 Zn2 O5 102.88(13) . . ?
O4 Zn2 N1 112.75(13) . . ?
O5 Zn2 N1 102.66(13) . . ?
O4 Zn2 N5 112.74(13) . . ?
O5 Zn2 N5 121.99(13) . . ?
N1 Zn2 N5 103.60(14) . . ?
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
C1 O1 1.238(12) . ?
C1 O2 1.266(12) . ?
C1 C2 1.375(11) . ?
C2 C3 1.411(7) . ?
C2 C4 1.479(5) 2_677 ?
C3 C4 1.353(7) . ?
C3 C5 1.497(7) . ?
C4 C2 1.479(5) 2_677 ?
C4 H4 0.9300 . ?
C5 O4 1.281(5) . ?
C5 O3 1.290(7) . ?
C6 O6 1.189(5) . ?
C6 O5 1.283(5) . ?
C6 C7 1.505(5) . ?
C7 C12 1.360(5) . ?
C7 C8 1.445(6) . ?
C8 C9 1.355(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(6) . ?
C10 C14 1.508(6) . ?
C11 C12 1.417(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.475(6) . ?
C13 O8 1.217(5) . ?
C13 O7 1.308(5) . ?
C14 O9 1.258(5) . ?
C14 O10 1.266(5) . ?
C15 N6 1.303(5) . ?
C15 N5 1.319(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(6) . ?
C16 N5 1.383(5) . ?
C16 H16 0.9300 . ?
C17 N6 1.335(5) . ?
C17 H17 0.9300 . ?
C18 N6 1.493(5) . ?
C18 C19 1.512(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.384(6) . ?
C19 C24 1.417(6) . ?
C20 C21 1.396(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.323(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(6) . ?
C22 C25 1.570(6) . ?
C23 C24 1.370(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N7 1.451(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.323(6) . ?
C26 N7 1.373(5) . ?
C26 H26 0.9300 . ?
C27 N8 1.339(6) . ?
C27 H27 0.9300 . ?
C28 N7 1.301(5) . ?
C28 N8 1.335(5) . ?
C28 H28 0.9300 . ?
C29 C31 1.315(6) . ?
C29 N1 1.367(5) . ?
C29 H29 0.9300 . ?
C30 N1 1.310(5) . ?
C30 N2 1.373(5) . ?
C30 H30 0.9300 . ?
C31 N2 1.381(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.483(5) . ?
C32 N2 1.499(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.418(6) . ?
C33 C34 1.419(6) . ?
C34 C35 1.417(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.420(5) . ?
C36 C39 1.525(5) . ?
C37 C38 1.354(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 N3 1.490(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N3 1.358(5) . ?
C40 C41 1.429(6) . ?
C40 H40 0.9300 . ?
C41 N4 1.349(5) . ?
C41 H41 0.9201 . ?
C42 N4 1.279(6) . ?
C42 N3 1.326(5) . ?
C42 H42 0.9300 . ?
N1 Zn2 2.015(3) . ?
N4 Zn1 2.006(4) 2_766 ?
N5 Zn2 2.016(3) . ?
N8 Zn1 1.997(4) . ?
O2 H2A 0.9600 . ?
O4 Zn2 1.917(3) . ?
O5 Zn2 1.960(3) . ?
O7 Zn1 1.993(3) 2_665 ?
O9 Zn1 1.979(3) 2_565 ?
Zn1 O9 1.979(3) 2_565 ?
Zn1 O7 1.993(3) 2_665 ?
Zn1 N4 2.006(4) 2_766 ?
