#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206186.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_7206186
loop_
_publ_author_name
'Li, Baiyan'
'Zhou, Xiaojing'
'Zhou, Qi'
'Li, Guanghua'
'Hua, Jia'
'Bi, Ye'
'Li, Yijin'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Design and construction of coordination polymers based on
 2,2′-dinitro-4,4′-biphenyldicarboxylate and
 imidazole-based ligands: The effect of ligand length and metal ions
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4592
_journal_paper_doi               10.1039/c1ce05061c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C39 H29 N8 O17 Zn2.50'
_chemical_formula_sum            'C39 H29 N8 O17 Zn2.5'
_chemical_formula_weight         1045.13
_chemical_melting_point          ?
_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                70.17(3)
_cell_angle_beta                 82.92(3)
_cell_angle_gamma                85.58(3)
_cell_formula_units_Z            2
_cell_length_a                   10.821(2)
_cell_length_b                   13.850(3)
_cell_length_c                   14.788(3)
_cell_measurement_reflns_used    9345
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.07
_cell_volume                     2067.5(8)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20515
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         9345
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+2.4351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                8289
_reflns_number_total             9345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05061c.txt
_cod_data_source_block           compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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_cell_volume        2067.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C39 H29 N8 O17 Zn2.50'
_cod_database_code               7206186
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 1.0000 1.0000 0.0000 0.01781(9) Uani 1 2 d S . .
Zn2 Zn 1.15185(3) 0.98457(2) 0.208727(19) 0.02240(8) Uani 1 1 d . . .
Zn3 Zn 1.30704(3) 0.98160(2) -0.007480(19) 0.02279(8) Uani 1 1 d . . .
O1 O 1.10383(19) 1.11524(15) -0.11337(15) 0.0393(5) Uani 1 1 d . . .
O2 O 1.30023(19) 1.06329(15) -0.14370(13) 0.0345(4) Uani 1 1 d . . .
O3 O 1.1813(2) 1.76108(14) -0.82699(13) 0.0349(4) Uani 1 1 d . . .
O4 O 1.2404(2) 1.84028(14) -0.73141(14) 0.0384(5) Uani 1 1 d . . .
O5 O 1.4730(3) 1.3801(3) -0.5394(3) 0.0958(13) Uani 1 1 d . . .
O6 O 1.5066(3) 1.2213(2) -0.4677(2) 0.0848(11) Uani 1 1 d . . .
O7 O 1.2430(4) 1.3046(2) -0.5950(2) 0.0919(13) Uani 1 1 d . . .
O8 O 1.1441(3) 1.3942(3) -0.7123(3) 0.0826(9) Uiso 1 1 d . . .
O9 O 1.05009(18) 1.12955(14) 0.15139(14) 0.0314(4) Uani 1 1 d . . .
O10 O 0.92200(19) 1.11325(15) 0.05055(15) 0.0360(5) Uani 1 1 d . . .
O11 O 0.58970(18) 1.92771(13) -0.02936(14) 0.0312(4) Uani 1 1 d . . .
O12 O 0.40720(17) 1.85286(13) 0.01453(15) 0.0318(4) Uani 1 1 d . . .
O13 O 0.8263(7) 1.5092(3) 0.2436(4) 0.173(3) Uani 1 1 d . . .
O14 O 0.8594(4) 1.3573(3) 0.3275(3) 0.1054(15) Uani 1 1 d . . .
O15 O 0.5712(3) 1.40054(19) 0.2218(3) 0.0759(10) Uani 1 1 d . . .
O16 O 0.4032(11) 1.4788(9) 0.1779(9) 0.054(3) Uani 0.50 1 d P . .
O16' O 0.4101(13) 1.4750(12) 0.1575(14) 0.128(7) Uani 0.50 1 d P . .
O17 O 1.15598(15) 0.96044(12) 0.08171(11) 0.0180(3) Uani 1 1 d D . .
N1 N 1.4425(3) 1.2985(2) -0.4791(2) 0.0610(9) Uani 1 1 d . . .
N2 N 1.1915(4) 1.3861(2) -0.6406(2) 0.0572(9) Uani 1 1 d . . .
N3 N 0.8441(5) 1.4232(3) 0.2506(3) 0.0885(15) Uani 1 1 d . . .
N4 N 0.5161(3) 1.47410(18) 0.1708(2) 0.0483(7) Uani 1 1 d . . .
N5 N 1.2819(2) 1.06590(16) 0.23711(16) 0.0278(4) Uani 1 1 d . . .
N6 N 1.4603(2) 1.13363(19) 0.23148(18) 0.0333(5) Uani 1 1 d . . .
N7 N 2.0207(2) 0.9524(2) 0.32637(18) 0.0386(6) Uani 1 1 d . . .
N8 N 1.8924(2) 0.9842(3) 0.44076(19) 0.0471(7) Uani 1 1 d . . .
C1 C 1.2352(3) 1.3716(2) -0.43731(19) 0.0345(6) Uani 1 1 d . . .
C2 C 1.3293(3) 1.2958(2) -0.4130(2) 0.0377(7) Uani 1 1 d . . .
C3 C 1.3216(3) 1.2151(2) -0.3258(2) 0.0357(6) Uani 1 1 d . . .
H3 H 1.3868 1.1664 -0.3112 0.080 Uiso 1 1 calc . . .
C4 C 1.2157(3) 1.20758(18) -0.26053(18) 0.0269(5) Uani 1 1 d . . .
C5 C 1.1202(3) 1.2814(2) -0.28370(19) 0.0316(6) Uani 1 1 d . . .
H5 H 1.0488 1.2769 -0.2408 0.080 Uiso 1 1 calc . . .
C6 C 1.1306(3) 1.3622(2) -0.3706(2) 0.0346(6) Uani 1 1 d . . .
H6 H 1.0658 1.4114 -0.3846 0.080 Uiso 1 1 calc . . .
C7 C 1.2043(2) 1.12168(18) -0.16490(17) 0.0263(5) Uani 1 1 d . . .
C8 C 1.2409(3) 1.4676(2) -0.52428(19) 0.0347(6) Uani 1 1 d . . .
C9 C 1.2147(3) 1.4768(2) -0.6165(2) 0.0348(6) Uani 1 1 d . . .
C10 C 1.2083(3) 1.57048(19) -0.68994(18) 0.0307(6) Uani 1 1 d . . .
H10 H 1.1876 1.5740 -0.7502 0.080 Uiso 1 1 calc . . .
C11 C 1.2330(3) 1.65895(19) -0.67270(18) 0.0290(5) Uani 1 1 d . . .
C12 C 1.2613(3) 1.6516(2) -0.5819(2) 0.0417(7) Uani 1 1 d . . .
H12 H 1.2785 1.7106 -0.5697 0.080 Uiso 1 1 calc . . .
C13 C 1.2642(4) 1.5570(2) -0.5088(2) 0.0436(8) Uani 1 1 d . . .
H13 H 1.2823 1.5538 -0.4480 0.080 Uiso 1 1 calc . . .
C14 C 1.2182(2) 1.76164(18) -0.75139(18) 0.0273(5) Uani 1 1 d . . .
C15 C 0.7782(3) 1.4506(2) 0.0884(2) 0.0329(6) Uani 1 1 d . . .
C16 C 0.8458(3) 1.3932(2) 0.1640(2) 0.0430(7) Uani 1 1 d . . .
C17 C 0.9087(3) 1.3026(2) 0.1660(2) 0.0358(6) Uani 1 1 d . . .
H17 H 0.9568 1.2683 0.2161 0.080 Uiso 1 1 calc . . .
C18 C 0.9003(2) 1.26231(18) 0.09333(18) 0.0249(5) Uani 1 1 d . . .
C19 C 0.8309(3) 1.3151(2) 0.0190(2) 0.0397(7) Uani 1 1 d . . .
H19 H 0.8225 1.2879 -0.0293 0.080 Uiso 1 1 calc . . .
C20 C 0.7728(3) 1.4095(2) 0.0159(2) 0.0446(8) Uani 1 1 d . . .
H20 H 0.7292 1.4459 -0.0365 0.080 Uiso 1 1 calc . . .
C21 C 0.9636(2) 1.15970(17) 0.09841(17) 0.0217(5) Uani 1 1 d . . .
C22 C 0.7126(3) 1.5525(2) 0.0785(2) 0.0335(6) Uani 1 1 d . . .
C23 C 0.5876(3) 1.56465(19) 0.1102(2) 0.0325(6) Uani 1 1 d . . .
C24 C 0.5245(2) 1.65900(19) 0.0881(2) 0.0311(6) Uani 1 1 d . . .
H24 H 0.4401 1.6639 0.1084 0.080 Uiso 1 1 calc . . .
C25 C 0.5896(2) 1.74648(18) 0.03490(19) 0.0258(5) Uani 1 1 d . . .
C26 C 0.7153(3) 1.7370(2) 0.0049(2) 0.0376(7) Uani 1 1 d . . .
H26 H 0.7599 1.7955 -0.0290 0.080 Uiso 1 1 calc . . .
C27 C 0.7747(3) 1.6408(2) 0.0253(3) 0.0431(7) Uani 1 1 d . . .
H27 H 0.8582 1.6356 0.0026 0.080 Uiso 1 1 calc . . .
C28 C 0.5242(2) 1.85033(17) 0.00594(17) 0.0232(5) Uani 1 1 d . . .
C29 C 1.4040(3) 1.0527(2) 0.2278(2) 0.0300(5) Uani 1 1 d . . .
H29 H 1.4458 0.9944 0.2196 0.080 Uiso 1 1 calc . . .
C30 C 1.2598(3) 1.1602(2) 0.2500(2) 0.0360(6) Uani 1 1 d . . .
H30 H 1.1815 1.1900 0.2598 0.080 Uiso 1 1 calc . . .
C31 C 1.3692(3) 1.2023(2) 0.2461(3) 0.0410(7) Uani 1 1 d . . .
H31 H 1.3806 1.2657 0.2522 0.080 Uiso 1 1 calc . . .
C32 C 1.5945(3) 1.1502(3) 0.2207(2) 0.0423(7) Uani 1 1 d . . .
H32A H 1.6113 1.2189 0.1766 0.080 Uiso 1 1 calc . . .
H32B H 1.6395 1.1016 0.1933 0.080 Uiso 1 1 calc . . .
C33 C 1.6402(3) 1.1372(3) 0.3168(3) 0.0472(8) Uani 1 1 d . . .
H33A H 1.7245 1.1611 0.3059 0.080 Uiso 1 1 calc . . .
H33B H 1.5878 1.1793 0.3480 0.080 Uiso 1 1 calc . . .
C34 C 1.6391(3) 1.0276(3) 0.3827(3) 0.0526(9) Uani 1 1 d . . .
H34A H 1.6991 0.9876 0.3542 0.080 Uiso 1 1 calc . . .
H34B H 1.5574 1.0015 0.3861 0.080 Uiso 1 1 calc . . .
C35 C 1.6688(3) 1.0105(4) 0.4846(3) 0.0706(13) Uani 1 1 d . . .
H35A H 1.6583 0.9388 0.5229 0.080 Uiso 1 1 calc . . .
H35B H 1.6098 1.0511 0.5132 0.080 Uiso 1 1 calc . . .
C36 C 1.8006(3) 1.0392(4) 0.4886(3) 0.0654(12) Uani 1 1 d . . .
H36A H 1.8087 1.1126 0.4572 0.080 Uiso 1 1 calc . . .
H36B H 1.8164 1.0223 0.5555 0.080 Uiso 1 1 calc . . .
C37 C 1.9534(3) 1.0233(3) 0.3531(2) 0.0409(7) Uani 1 1 d . . .
H37 H 1.9489 1.0923 0.3153 0.080 Uiso 1 1 calc . . .
C38 C 2.0009(4) 0.8618(3) 0.4022(3) 0.0548(9) Uani 1 1 d . . .
H38 H 2.0362 0.7976 0.4050 0.080 Uiso 1 1 calc . . .
C39 C 1.9205(4) 0.8828(4) 0.4720(3) 0.0607(11) Uani 1 1 d . . .
H39 H 1.8905 0.8356 0.5308 0.080 Uiso 1 1 calc . . .
H1A H 1.153(4) 0.8964(15) 0.104(3) 0.058(12) Uiso 1 1 d 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
O10 Zn1 O10 180.000(1) 2_775 . ?
O10 Zn1 O17 98.04(7) 2_775 2_775 ?
O10 Zn1 O17 81.96(7) . 2_775 ?
O10 Zn1 O17 81.96(7) 2_775 . ?
O10 Zn1 O17 98.04(7) . . ?
O17 Zn1 O17 180.00(7) 2_775 . ?
O10 Zn1 O1 91.63(9) 2_775 . ?
O10 Zn1 O1 88.37(9) . . ?
O17 Zn1 O1 89.25(8) 2_775 . ?
O17 Zn1 O1 90.75(8) . . ?
O10 Zn1 O1 88.37(9) 2_775 2_775 ?
O10 Zn1 O1 91.63(9) . 2_775 ?
O17 Zn1 O1 90.75(8) 2_775 2_775 ?
O17 Zn1 O1 89.25(8) . 2_775 ?
O1 Zn1 O1 180.00(10) . 2_775 ?
O17 Zn2 N5 122.92(8) . . ?
O17 Zn2 N7 131.32(9) . 1_455 ?
N5 Zn2 N7 105.46(10) . 1_455 ?
O17 Zn2 O4 90.38(8) . 1_546 ?
N5 Zn2 O4 95.47(9) . 1_546 ?
N7 Zn2 O4 90.07(11) 1_455 1_546 ?
O17 Zn2 O9 90.33(7) . . ?
N5 Zn2 O9 86.93(8) . . ?
N7 Zn2 O9 86.95(10) 1_455 . ?
O4 Zn2 O9 176.59(8) 1_546 . ?
O17 Zn3 O2 120.15(8) . . ?
O17 Zn3 O12 110.54(8) . 1_645 ?
O2 Zn3 O12 114.26(9) . 1_645 ?
O17 Zn3 O11 106.23(8) . 2_785 ?
O2 Zn3 O11 98.88(9) . 2_785 ?
O12 Zn3 O11 104.43(8) 1_645 2_785 ?
C7 O1 Zn1 138.35(18) . . ?
C7 O2 Zn3 116.73(17) . . ?
C14 O4 Zn2 123.08(17) . 1_564 ?
C21 O9 Zn2 134.63(16) . . ?
C21 O10 Zn1 131.34(17) . . ?
C28 O11 Zn3 142.11(18) . 2_785 ?
C28 O12 Zn3 122.46(16) . 1_465 ?
Zn3 O17 Zn2 120.57(8) . . ?
Zn3 O17 Zn1 108.46(7) . . ?
Zn2 O17 Zn1 121.41(8) . . ?
Zn3 O17 H1A 103(3) . . ?
Zn2 O17 H1A 97(3) . . ?
Zn1 O17 H1A 102(3) . . ?
O6 N1 O5 122.1(3) . . ?
O6 N1 C2 118.7(3) . . ?
O5 N1 C2 119.0(3) . . ?
O8 N2 O7 121.0(3) . . ?
O8 N2 C9 121.0(3) . . ?
O7 N2 C9 116.6(3) . . ?
O13 N3 O14 122.0(4) . . ?
O13 N3 C16 119.0(4) . . ?
O14 N3 C16 119.0(3) . . ?
O16' N4 O15 124.2(8) . . ?
O16' N4 O16 15.4(14) . . ?
O15 N4 O16 120.5(6) . . ?
O16' N4 C23 116.6(8) . . ?
O15 N4 C23 118.7(3) . . ?
O16 N4 C23 120.2(6) . . ?
C29 N5 C30 105.4(2) . . ?
C29 N5 Zn2 128.18(18) . . ?
C30 N5 Zn2 125.06(18) . . ?
C29 N6 C31 107.4(2) . . ?
C29 N6 C32 128.1(3) . . ?
C31 N6 C32 124.4(3) . . ?
C37 N7 C38 105.5(3) . . ?
C37 N7 Zn2 123.7(2) . 1_655 ?
C38 N7 Zn2 129.7(3) . 1_655 ?
C37 N8 C39 107.1(3) . . ?
C37 N8 C36 126.2(4) . . ?
C39 N8 C36 126.4(3) . . ?
C6 C1 C2 116.8(2) . . ?
C6 C1 C8 116.8(2) . . ?
C2 C1 C8 126.1(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 N1 116.8(3) . . ?
C1 C2 N1 120.9(2) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 C7 119.7(2) . . ?
C3 C4 C7 121.1(2) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
O1 C7 O2 125.8(2) . . ?
O1 C7 C4 117.7(2) . . ?
O2 C7 C4 116.5(2) . . ?
C13 C8 C9 116.8(2) . . ?
C13 C8 C1 116.5(3) . . ?
C9 C8 C1 126.5(3) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 N2 116.4(3) . . ?
C8 C9 N2 120.9(2) . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C14 121.8(2) . . ?
C10 C11 C14 118.9(2) . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 121.6(3) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O3 C14 O4 126.4(2) . . ?
O3 C14 C11 117.2(2) . . ?
O4 C14 C11 116.4(2) . . ?
C20 C15 C16 116.3(2) . . ?
C20 C15 C22 117.9(3) . . ?
C16 C15 C22 125.8(3) . . ?
C17 C16 C15 122.6(3) . . ?
C17 C16 N3 116.6(3) . . ?
C15 C16 N3 120.6(3) . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 C21 121.0(2) . . ?
C17 C18 C21 119.9(2) . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.9(3) . . ?
C15 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O10 C21 O9 126.9(2) . . ?
O10 C21 C18 116.1(2) . . ?
O9 C21 C18 116.9(2) . . ?
C27 C22 C23 116.9(2) . . ?
C27 C22 C15 118.5(2) . . ?
C23 C22 C15 124.2(2) . . ?
C24 C23 C22 123.1(2) . . ?
C24 C23 N4 116.8(2) . . ?
C22 C23 N4 120.1(2) . . ?
C23 C24 C25 118.7(2) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 C28 119.8(2) . . ?
C24 C25 C28 120.7(2) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C22 C27 C26 121.4(3) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
O11 C28 O12 124.7(2) . . ?
O11 C28 C25 117.9(2) . . ?
O12 C28 C25 117.2(2) . . ?
N5 C29 N6 111.3(2) . . ?
N5 C29 H29 124.3 . . ?
N6 C29 H29 124.3 . . ?
C31 C30 N5 109.4(3) . . ?
C31 C30 H30 125.3 . . ?
N5 C30 H30 125.3 . . ?
C30 C31 N6 106.4(3) . . ?
C30 C31 H31 126.8 . . ?
N6 C31 H31 126.8 . . ?
N6 C32 C33 111.3(3) . . ?
N6 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
N6 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 112.3(3) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 115.2(4) . . ?
C33 C34 H34A 108.5 . . ?
C35 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
C35 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 113.0(3) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N8 C36 C35 110.8(4) . . ?
N8 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N7 C37 N8 111.8(3) . . ?
N7 C37 H37 124.1 . . ?
N8 C37 H37 124.1 . . ?
C39 C38 N7 108.0(4) . . ?
C39 C38 H38 126.0 . . ?
N7 C38 H38 126.0 . . ?
N8 C39 C38 107.6(3) . . ?
N8 C39 H39 126.2 . . ?
C38 C39 H39 126.2 . . ?
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 O10 2.0413(19) 2_775 ?
Zn1 O10 2.0413(19) . ?
Zn1 O17 2.1262(17) 2_775 ?
Zn1 O17 2.1262(17) . ?
Zn1 O1 2.149(2) . ?
Zn1 O1 2.149(2) 2_775 ?
Zn2 O17 2.0112(16) . ?
Zn2 N5 2.034(2) . ?
Zn2 N7 2.050(3) 1_455 ?
Zn2 O4 2.100(2) 1_546 ?
Zn2 O9 2.1675(19) . ?
Zn3 O17 1.9436(17) . ?
Zn3 O2 1.9548(19) . ?
Zn3 O12 1.9636(18) 1_645 ?
Zn3 O11 1.988(2) 2_785 ?
O1 C7 1.239(3) . ?
O2 C7 1.269(3) . ?
O3 C14 1.235(3) . ?
O4 C14 1.268(3) . ?
O4 Zn2 2.100(2) 1_564 ?
O5 N1 1.217(4) . ?
O6 N1 1.202(4) . ?
O7 N2 1.232(4) . ?
O8 N2 1.201(5) . ?
O9 C21 1.250(3) . ?
O10 C21 1.245(3) . ?
O11 C28 1.253(3) . ?
O11 Zn3 1.988(2) 2_785 ?
O12 C28 1.255(3) . ?
O12 Zn3 1.9636(18) 1_465 ?
O13 N3 1.162(5) . ?
O14 N3 1.213(5) . ?
O15 N4 1.208(4) . ?
O16 N4 1.211(12) . ?
O16' N4 1.186(14) . ?
O17 H1A 0.836(19) . ?
N1 C2 1.464(4) . ?
N2 C9 1.464(4) . ?
N3 C16 1.473(5) . ?
N4 C23 1.481(4) . ?
N5 C29 1.317(3) . ?
N5 C30 1.382(3) . ?
N6 C29 1.337(4) . ?
N6 C31 1.366(4) . ?
N6 C32 1.469(4) . ?
N7 C37 1.316(4) . ?
N7 C38 1.380(4) . ?
N7 Zn2 2.050(3) 1_655 ?
N8 C37 1.333(4) . ?
N8 C39 1.344(6) . ?
N8 C36 1.464(5) . ?
C1 C6 1.390(4) . ?
C1 C2 1.392(4) . ?
C1 C8 1.503(3) . ?
C2 C3 1.390(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C7 1.506(3) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C13 1.380(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.384(3) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 C14 1.514(3) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C20 1.382(4) . ?
C15 C16 1.388(4) . ?
C15 C22 1.499(3) . ?
C16 C17 1.375(4) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(4) . ?
C18 C21 1.512(3) . ?
C19 C20 1.396(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C27 1.383(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(4) . ?
C25 C28 1.501(3) . ?
C26 C27 1.387(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.347(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.511(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.499(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.516(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.524(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37 0.9300 . ?
C38 C39 1.361(6) . ?
C38 H38 0.9300 . ?
C39 H39 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
O17 H1A O3 0.836(19) 1.83(2) 2.640(2) 163(4) 1_546
