#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:27:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180506 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/75/7217588.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_7217588
loop_
_publ_author_name
'Hua, Ji-Ai'
'Zhao, Yue'
'Liu, Qing'
'Zhao, Dan'
'Chen, Kai'
'Sun, Wei-Yin'
_publ_section_title
;
 Zinc(ii) coordination polymers with substituted benzenedicarboxylate and
 tripodal imidazole ligands: syntheses, structures and properties
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              7536
_journal_paper_doi               10.1039/C4CE00835A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '[Zn5(C15H12N6)2(C8H5NO4)4(OH)2](H2O)'
_chemical_formula_sum            'C62 H48 N16 O19 Zn5'
_chemical_formula_weight         1648.01
_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                99.419(3)
_cell_angle_beta                 96.191(3)
_cell_angle_gamma                117.938(3)
_cell_formula_units_Z            1
_cell_length_a                   11.539(3)
_cell_length_b                   11.562(3)
_cell_length_c                   14.283(3)
_cell_measurement_reflns_used    3130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.26
_cell_volume                     1623.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11637
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  0.7015
_exptl_absorpt_correction_T_min  0.5983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.126
_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     476
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0663
_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)+(0.1221P)²+0.7683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                4081
_reflns_number_total             5614
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216228
_cod_data_source_file            c4ce00835a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1623.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217588
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 0.77670(6) 0.99036(7) 0.56524(5) 0.0385(2) Uani 1 1 d . . .
Zn2 Zn 1.01766(6) 0.25901(7) 0.94776(5) 0.0434(3) Uani 1 1 d . . .
Zn3 Zn 0.97769(19) -0.03174(15) 0.98117(13) 0.0410(5) Uani 0.50 1 d P . .
C1 C 1.0737(5) 0.7371(6) 0.7402(4) 0.0371(13) Uani 1 1 d . . .
H1 H 0.9864 0.7100 0.7479 0.045 Uiso 1 1 calc R . .
C2 C 1.1441(5) 0.8515(6) 0.7093(4) 0.0351(12) Uani 1 1 d . . .
C3 C 1.2777(5) 0.8972(6) 0.7015(4) 0.0353(12) Uani 1 1 d . . .
H3 H 1.3262 0.9762 0.6819 0.042 Uiso 1 1 calc R . .
C4 C 1.3347(5) 0.8220(6) 0.7236(4) 0.0332(12) Uani 1 1 d . . .
C5 C 1.2646(5) 0.7023(6) 0.7522(4) 0.0370(13) Uani 1 1 d . . .
H5 H 1.3044 0.6515 0.7656 0.044 Uiso 1 1 calc R . .
C6 C 1.1332(5) 0.6623(6) 0.7599(4) 0.0346(12) Uani 1 1 d . . .
C7 C 0.9597(5) 0.8860(6) 0.6405(4) 0.0396(13) Uani 1 1 d . . .
H7 H 0.8950 0.7953 0.6179 0.048 Uiso 1 1 calc R . .
C8 C 1.0602(6) 1.1025(6) 0.6724(5) 0.0422(14) Uani 1 1 d . . .
H8 H 1.0762 1.1899 0.6755 0.051 Uiso 1 1 calc R . .
C9 C 1.1513(6) 1.0700(6) 0.7094(5) 0.0436(14) Uani 1 1 d . . .
H9 H 1.2397 1.1294 0.7420 0.052 Uiso 1 1 calc R . .
C10 C 0.9247(6) 0.4470(6) 0.7525(5) 0.0493(16) Uani 1 1 d . . .
H10 H 0.8653 0.4549 0.7081 0.059 Uiso 1 1 calc R . .
C11 C 0.8963(6) 0.3446(7) 0.7937(5) 0.0513(16) Uani 1 1 d . . .
H11 H 0.8129 0.2671 0.7820 0.062 Uiso 1 1 calc R . .
C12 C 1.1044(6) 0.4893(6) 0.8511(5) 0.0494(16) Uani 1 1 d . . .
H12 H 1.1922 0.5331 0.8866 0.059 Uiso 1 1 calc R . .
C13 C 1.5688(6) 0.8735(7) 0.7833(5) 0.0492(16) Uani 1 1 d . . .
H13 H 1.5570 0.8432 0.8398 0.059 Uiso 1 1 calc R . .
C14 C 1.6848(6) 0.9303(7) 0.7523(5) 0.0495(16) Uani 1 1 d . . .
H14 H 1.7681 0.9495 0.7854 0.059 Uiso 1 1 calc R . .
C15 C 1.5306(6) 0.9181(6) 0.6441(5) 0.0444(15) Uani 1 1 d . . .
H15 H 1.4856 0.9246 0.5889 0.053 Uiso 1 1 calc R . .
C16 C 0.6275(7) 0.7558(8) 0.4358(5) 0.0606(19) Uani 1 1 d . E .
C17 C 0.2067(7) 0.3455(8) 0.1117(5) 0.0572(17) Uani 1 1 d . . .
C18 C 0.4685(8) 0.6849(9) 0.2757(6) 0.073(2) Uani 1 1 d . E .
H18 H 0.4995 0.7757 0.2778 0.088 Uiso 1 1 calc R . .
C19 C 0.3718(8) 0.5892(9) 0.1993(6) 0.068(2) Uani 1 1 d D . .
H19A H 0.3395 0.6170 0.1474 0.082 Uiso 0.50 1 d PR A 2
C20 C 0.3188(7) 0.4528(8) 0.1936(6) 0.0585(18) Uani 1 1 d . E .
C21 C 0.3673(9) 0.4148(9) 0.2695(6) 0.080(3) Uani 1 1 d . . .
H21 H 0.3320 0.3241 0.2697 0.096 Uiso 1 1 calc R E .
C22 C 0.4714(9) 0.5166(10) 0.3464(7) 0.094(3) Uani 1 1 d . E .
H22A H 0.5082 0.4905 0.3971 0.113 Uiso 0.50 1 d PR B 2
C23 C 0.5217(8) 0.6498(8) 0.3503(6) 0.065(2) Uani 1 1 d . . .
C24 C 0.8257(6) 1.2372(6) 0.5330(4) 0.0408(14) Uani 1 1 d . E .
C25 C 0.9166(6) 1.3749(6) 0.5170(4) 0.0400(13) Uani 1 1 d . . .
C26 C 0.8642(6) 1.4561(7) 0.4962(5) 0.0462(15) Uani 1 1 d . . .
H26A H 0.7707 1.4266 0.4933 0.055 Uiso 0.50 1 d PR C 2
C27 C 0.9488(6) 1.5814(6) 0.4794(5) 0.0429(14) Uani 1 1 d . . .
H27 H 0.9141 1.6362 0.4656 0.051 Uiso 1 1 calc R . .
C28 C 0.7829(6) 0.0932(6) 1.0114(5) 0.0446(14) Uani 1 1 d . . .
C29 C 0.5813(6) 0.1205(6) 0.9787(5) 0.0464(15) Uani 1 1 d . . .
H29 H 0.6362 0.2016 0.9637 0.056 Uiso 1 1 calc R . .
C30 C 0.6387(6) 0.0473(6) 1.0111(4) 0.0409(14) Uani 1 1 d . . .
C31 C 0.5555(6) -0.0758(7) 1.0318(5) 0.0467(15) Uani 1 1 d . . .
H31A H 0.5921 -0.1288 1.0530 0.056 Uiso 0.50 1 d PR D 2
N1 N 0.9404(5) 0.9865(5) 0.6296(4) 0.0398(11) Uani 1 1 d . . .
N2 N 1.0864(5) 0.9317(5) 0.6889(3) 0.0362(11) Uani 1 1 d . . .
N3 N 1.6588(4) 0.9555(5) 0.6622(4) 0.0391(11) Uani 1 1 d . . .
N4 N 1.4726(4) 0.8687(5) 0.7168(3) 0.0338(10) Uani 1 1 d . . .
N5 N 1.0101(5) 0.3713(5) 0.8568(4) 0.0466(13) Uani 1 1 d . . .
N6 N 1.0576(4) 0.5384(5) 0.7874(3) 0.0372(11) Uani 1 1 d . . .
N8 N 0.3570(15) 0.6388(14) 0.1154(9) 0.088 Uani 0.50 1 d PD E 1
H8A H 0.3569 0.5796 0.0669 0.132 Uiso 0.50 1 d PR E 1
H8C H 0.2792 0.6382 0.1050 0.132 Uiso 0.50 1 d PR E 1
N8' N 0.5369(12) 0.4609(13) 0.4018(10) 0.067 Uani 0.50 1 d P E 1
H8'A H 0.6128 0.4726 0.3846 0.101 Uiso 0.50 1 d PR E 1
H8'B H 0.5549 0.5049 0.4634 0.101 Uiso 0.50 1 d PR E 1
N9 N 0.6036(13) -0.1592(14) 1.0569(11) 0.076(4) Uani 0.50 1 d P . .
H9A H 0.5493 -0.2443 1.0236 0.114 Uiso 0.50 1 d PR . .
H9B H 0.6078 -0.1541 1.1201 0.114 Uiso 0.50 1 d PR . .
O1 O 0.6550(5) 0.8760(6) 0.4403(4) 0.0683(14) Uani 1 1 d . . .
O2 O 0.6760(7) 0.7232(6) 0.4999(5) 0.098(2) Uani 1 1 d . . .
O3 O 0.1798(6) 0.3849(6) 0.0427(5) 0.0854(18) Uani 1 1 d . . .
O4 O 0.1516(6) 0.2244(6) 0.1178(4) 0.0822(17) Uani 1 1 d . . .
O5 O 0.8845(4) 1.1680(4) 0.5445(4) 0.0564(12) Uani 1 1 d . . .
O6 O 0.7094(4) 1.2001(5) 0.5377(4) 0.0551(12) Uani 1 1 d . . .
O7 O 0.8503(4) 0.2073(4) 0.9915(3) 0.0512(11) Uani 1 1 d . . .
O8 O 0.8291(4) 0.0202(5) 1.0300(4) 0.0619(14) Uani 1 1 d . . .
O9 O 1.0113(5) 0.0919(4) 0.8995(3) 0.0493(11) Uani 1 1 d . . .
H9D H 1.0247 0.0699 0.8353 0.059 Uiso 1 1 d R . .
N7 N 0.7311(13) 1.4321(15) 0.4973(13) 0.086(4) Uani 0.50 1 d P . .
H7A H 0.7194 1.4423 0.5580 0.128 Uiso 0.50 1 d PR . .
H7B H 0.6738 1.3478 0.4637 0.128 Uiso 0.50 1 d PR . .
O1W O 0.410(2) 0.543(2) 0.9217(19) 0.175(8) Uani 0.50 1 d PU . .
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
O5 Zn1 O1 106.6(2) . .
O5 Zn1 N3 122.9(2) . 1_455
O1 Zn1 N3 104.8(2) . 1_455
O5 Zn1 N1 92.62(19) . .
O1 Zn1 N1 127.1(2) . .
N3 Zn1 N1 104.62(19) 1_455 .
O9 Zn2 O3 112.4(2) . 1_656
O9 Zn2 O7 104.23(19) . .
O3 Zn2 O7 116.2(3) 1_656 .
O9 Zn2 N5 120.2(2) . .
O3 Zn2 N5 102.2(2) 1_656 .
O7 Zn2 N5 101.7(2) . .
O9 Zn2 Zn3 39.94(13) . 2_757
O3 Zn2 Zn3 89.55(18) 1_656 2_757
O7 Zn2 Zn3 86.90(13) . 2_757
N5 Zn2 Zn3 160.16(17) . 2_757
Zn3 Zn3 O9 81.9(3) 2_757 .
Zn3 Zn3 O9 76.0(3) 2_757 2_757
O9 Zn3 O9 157.96(8) . 2_757
Zn3 Zn3 O4 175.0(4) 2_757 2_656
O9 Zn3 O4 103.1(2) . 2_656
O9 Zn3 O4 98.9(2) 2_757 2_656
Zn3 Zn3 O8 81.2(4) 2_757 2_757
O9 Zn3 O8 89.01(19) . 2_757
O9 Zn3 O8 87.7(2) 2_757 2_757
O4 Zn3 O8 98.5(2) 2_656 2_757
Zn3 Zn3 O8 79.4(4) 2_757 .
O9 Zn3 O8 88.28(19) . .
O9 Zn3 O8 87.68(19) 2_757 .
O4 Zn3 O8 100.8(2) 2_656 .
O8 Zn3 O8 160.61(7) 2_757 .
Zn3 Zn3 Zn2 108.1(4) 2_757 2_757
O9 Zn3 Zn2 156.42(17) . 2_757
O9 Zn3 Zn2 38.71(14) 2_757 2_757
O4 Zn3 Zn2 67.10(18) 2_656 2_757
O8 Zn3 Zn2 72.12(13) 2_757 2_757
O8 Zn3 Zn2 114.20(14) . 2_757
C2 C1 C6 119.3(5) . .
C2 C1 H1 120.3 . .
C6 C1 H1 120.3 . .
C1 C2 C3 121.2(5) . .
C1 C2 N2 120.9(5) . .
C3 C2 N2 117.8(5) . .
C4 C3 C2 117.9(5) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C5 122.5(5) . .
C3 C4 N4 118.5(5) . .
C5 C4 N4 119.0(5) . .
C6 C5 C4 117.2(5) . .
C6 C5 H5 121.4 . .
C4 C5 H5 121.4 . .
C1 C6 C5 121.7(5) . .
C1 C6 N6 119.7(5) . .
C5 C6 N6 118.6(5) . .
N1 C7 N2 111.0(5) . .
N1 C7 H7 124.5 . .
N2 C7 H7 124.5 . .
C9 C8 N1 109.7(5) . .
C9 C8 H8 125.2 . .
N1 C8 H8 125.2 . .
C8 C9 N2 105.9(5) . .
C8 C9 H9 127.1 . .
N2 C9 H9 127.1 . .
C11 C10 N6 107.1(6) . .
C11 C10 H10 126.5 . .
N6 C10 H10 126.5 . .
C10 C11 N5 109.2(5) . .
C10 C11 H11 125.4 . .
N5 C11 H11 125.4 . .
N5 C12 N6 111.0(5) . .
N5 C12 H12 124.5 . .
N6 C12 H12 124.5 . .
C14 C13 N4 107.3(5) . .
C14 C13 H13 126.4 . .
N4 C13 H13 126.4 . .
C13 C14 N3 108.6(5) . .
C13 C14 H14 125.7 . .
N3 C14 H14 125.7 . .
N3 C15 N4 110.9(5) . .
N3 C15 H15 124.6 . .
N4 C15 H15 124.6 . .
O2 C16 O1 122.8(7) . .
O2 C16 C23 120.3(7) . .
O1 C16 C23 116.7(7) . .
O3 C17 O4 125.4(7) . .
O3 C17 C20 115.6(7) . .
O4 C17 C20 119.0(7) . .
C19 C18 C23 121.1(8) . .
C19 C18 H18 119.4 . .
C23 C18 H18 119.4 . .
C18 C19 C20 122.0(7) . .
C18 C19 N8 114.1(9) . .
C20 C19 N8 121.8(9) . .
C18 C19 H19A 119.0 . .
C20 C19 H19A 118.9 . .
N8 C19 H19A 15.1 . .
C19 C20 C21 117.9(7) . .
C19 C20 C17 122.6(7) . .
C21 C20 C17 119.4(7) . .
C20 C21 C22 118.7(8) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 C21 122.2(8) . .
C23 C22 N8' 124.9(9) . .
C21 C22 N8' 111.0(10) . .
C23 C22 H22A 119.0 . .
C21 C22 H22A 118.9 . .
N8' C22 H22A 15.3 . .
C22 C23 C18 117.9(7) . .
C22 C23 C16 120.9(7) . .
C18 C23 C16 121.2(7) . .
O6 C24 O5 124.4(6) . .
O6 C24 C25 121.8(5) . .
O5 C24 C25 113.8(5) . .
C27 C25 C26 119.7(5) 2_786 .
C27 C25 C24 120.3(5) 2_786 .
C26 C25 C24 120.0(5) . .
C25 C26 C27 119.2(6) . .
C25 C26 N7 127.2(8) . .
C27 C26 N7 113.4(8) . .
C25 C26 H26A 120.4 . .
C27 C26 H26A 120.4 . .
N7 C26 H26A 8.2 . .
C25 C27 C26 121.1(5) 2_786 .
C25 C27 H27 119.5 2_786 .
C26 C27 H27 119.5 . .
O8 C28 O7 124.6(5) . .
O8 C28 C30 119.1(5) . .
O7 C28 C30 116.3(5) . .
C31 C29 C30 122.1(5) 2_657 .
C31 C29 H29 119.0 2_657 .
C30 C29 H29 119.0 . .
C31 C30 C29 118.8(5) . .
C31 C30 C28 121.2(5) . .
C29 C30 C28 119.5(5) . .
C29 C31 C30 119.1(5) 2_657 .
C29 C31 N9 118.8(8) 2_657 .
C30 C31 N9 122.0(8) . .
C29 C31 H31A 120.4 2_657 .
C30 C31 H31A 120.5 . .
N9 C31 H31A 3.8 . .
C7 N1 C8 106.0(5) . .
C7 N1 Zn1 131.6(4) . .
C8 N1 Zn1 122.4(4) . .
C7 N2 C9 107.4(5) . .
C7 N2 C2 126.4(5) . .
C9 N2 C2 126.1(5) . .
C15 N3 C14 105.8(5) . .
C15 N3 Zn1 125.8(4) . 1_655
C14 N3 Zn1 126.4(4) . 1_655
C15 N4 C13 107.4(5) . .
C15 N4 C4 126.6(5) . .
C13 N4 C4 126.0(5) . .
C12 N5 C11 105.7(5) . .
C12 N5 Zn2 128.5(4) . .
C11 N5 Zn2 125.4(4) . .
C12 N6 C10 106.9(5) . .
C12 N6 C6 126.6(5) . .
C10 N6 C6 126.5(5) . .
C19 N8 H19A 26.1 . .
C19 N8 H8A 103.6 . .
H19A N8 H8A 113.5 . .
C19 N8 H8C 111.1 . .
H19A N8 H8C 85.0 . .
H8A N8 H8C 109.5 . .
C22 N8' H22A 25.7 . .
C22 N8' H8'A 112.7 . .
H22A N8' H8'A 130.1 . .
C22 N8' H8'B 105.5 . .
H22A N8' H8'B 81.0 . .
H8'A N8' H8'B 109.5 . .
C31 N9 H31A 8.3 . .
C31 N9 H9A 110.8 . .
H31A N9 H9A 118.5 . .
C31 N9 H9B 108.0 . .
H31A N9 H9B 101.6 . .
H9A N9 H9B 109.5 . .
C16 O1 Zn1 108.8(5) . .
C17 O3 Zn2 116.9(5) . 1_454
C17 O4 Zn3 135.5(5) . 2_656
C24 O5 Zn1 117.0(4) . .
C28 O7 Zn2 122.4(4) . .
C28 O8 Zn3 131.5(4) . 2_757
C28 O8 Zn3 136.6(4) . .
Zn3 O8 Zn3 19.39(7) 2_757 .
Zn2 O9 Zn3 119.0(2) . .
Zn2 O9 Zn3 101.4(2) . 2_757
Zn3 O9 Zn3 22.04(8) . 2_757
Zn2 O9 H9D 120.5 . .
Zn3 O9 H9D 120.4 . .
Zn3 O9 H9D 136.0 2_757 .
C26 N7 H26A 16.0 . .
C26 N7 H7A 110.2 . .
H26A N7 H7A 114.2 . .
C26 N7 H7B 108.1 . .
H26A N7 H7B 92.4 . .
H7A N7 H7B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.934(4) .
Zn1 O1 1.962(5) .
Zn1 N3 2.001(5) 1_455
Zn1 N1 2.033(5) .
Zn2 O9 1.906(4) .
Zn2 O3 1.927(6) 1_656
Zn2 O7 1.943(4) .
Zn2 N5 2.004(5) .
Zn2 Zn3 2.989(2) 2_757
Zn3 Zn3 0.742(2) 2_757
Zn3 O9 1.918(4) .
Zn3 O9 1.957(5) 2_757
Zn3 O4 2.141(6) 2_656
Zn3 O8 2.195(5) 2_757
Zn3 O8 2.207(5) .
Zn3 Zn2 2.989(2) 2_757
C1 C2 1.366(8) .
C1 C6 1.375(8) .
C1 H1 0.9300 .
C2 C3 1.400(7) .
C2 N2 1.420(7) .
C3 C4 1.366(8) .
C3 H3 0.9300 .
C4 C5 1.394(8) .
C4 N4 1.442(6) .
C5 C6 1.386(8) .
C5 H5 0.9300 .
C6 N6 1.434(7) .
C7 N1 1.312(7) .
C7 N2 1.353(7) .
C7 H7 0.9300 .
C8 C9 1.357(9) .
C8 N1 1.377(8) .
C8 H8 0.9300 .
C9 N2 1.371(8) .
C9 H9 0.9300 .
C10 C11 1.328(9) .
C10 N6 1.364(8) .
C10 H10 0.9300 .
C11 N5 1.380(8) .
C11 H11 0.9300 .
C12 N5 1.310(7) .
C12 N6 1.338(7) .
C12 H12 0.9300 .
C13 C14 1.348(9) .
C13 N4 1.355(8) .
C13 H13 0.9300 .
C14 N3 1.397(8) .
C14 H14 0.9300 .
C15 N3 1.313(7) .
C15 N4 1.355(7) .
C15 H15 0.9300 .
C16 O2 1.223(9) .
C16 O1 1.260(9) .
C16 C23 1.506(10) .
C17 O3 1.221(9) .
C17 O4 1.261(9) .
C17 C20 1.509(10) .
C18 C19 1.358(12) .
C18 C23 1.383(11) .
C18 H18 0.9300 .
C19 C20 1.383(11) .
C19 N8 1.438(9) .
C19 H19A 0.9600 .
C20 C21 1.391(11) .
C21 C22 1.415(12) .
C21 H21 0.9300 .
C22 C23 1.356(12) .
C22 N8' 1.451(15) .
C22 H22A 0.9601 .
C24 O6 1.216(7) .
C24 O5 1.286(7) .
C24 C25 1.514(8) .
C25 C27 1.381(8) 2_786
C25 C26 1.387(8) .
C26 C27 1.396(9) .
C26 N7 1.429(15) .
C26 H26A 0.9600 .
C27 C25 1.381(8) 2_786
C27 H27 0.9300 .
C28 O8 1.237(8) .
C28 O7 1.279(7) .
C28 C30 1.491(8) .
C29 C31 1.393(8) 2_657
C29 C30 1.398(9) .
C29 H29 0.9300 .
C30 C31 1.398(8) .
C31 C29 1.393(8) 2_657
C31 N9 1.392(14) .
C31 H31A 0.9600 .
N3 Zn1 2.001(5) 1_655
N8 H19A 0.5690 .
N8 H8A 0.8900 .
N8 H8C 0.8901 .
N8' H22A 0.5832 .
N8' H8'A 0.8899 .
N8' H8'B 0.8900 .
N9 H31A 0.4386 .
N9 H9A 0.8900 .
N9 H9B 0.8900 .
O3 Zn2 1.927(5) 1_454
O4 Zn3 2.141(6) 2_656
O8 Zn3 2.195(5) 2_757
O9 Zn3 1.957(5) 2_757
O9 H9D 0.9600 .
N7 H26A 0.4976 .
N7 H7A 0.8899 .
N7 H7B 0.8901 .
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_4
C6 C1 C2 C3 -2.9(9) . .
C6 C1 C2 N2 -179.6(5) . .
C1 C2 C3 C4 1.5(9) . .
N2 C2 C3 C4 178.3(5) . .
C2 C3 C4 C5 0.7(9) . .
C2 C3 C4 N4 -179.4(5) . .
C3 C4 C5 C6 -1.4(9) . .
N4 C4 C5 C6 178.7(5) . .
C2 C1 C6 C5 2.1(9) . .
C2 C1 C6 N6 -176.7(5) . .
C4 C5 C6 C1 0.0(9) . .
C4 C5 C6 N6 178.9(5) . .
N1 C8 C9 N2 0.0(7) . .
N6 C10 C11 N5 1.3(8) . .
N4 C13 C14 N3 -2.9(8) . .
C23 C18 C19 C20 2.1(14) . .
C23 C18 C19 N8 -161.6(11) . .
C18 C19 C20 C21 0.2(13) . .
N8 C19 C20 C21 162.6(11) . .
C18 C19 C20 C17 176.9(8) . .
N8 C19 C20 C17 -20.6(14) . .
O3 C17 C20 C19 11.3(11) . .
O4 C17 C20 C19 -170.8(8) . .
O3 C17 C20 C21 -172.0(8) . .
O4 C17 C20 C21 5.9(11) . .
C19 C20 C21 C22 -2.4(13) . .
C17 C20 C21 C22 -179.3(8) . .
C20 C21 C22 C23 2.6(16) . .
C20 C21 C22 N8' -162.4(10) . .
C21 C22 C23 C18 -0.4(16) . .
N8' C22 C23 C18 162.4(11) . .
C21 C22 C23 C16 176.7(9) . .
N8' C22 C23 C16 -20.4(17) . .
C19 C18 C23 C22 -2.0(14) . .
C19 C18 C23 C16 -179.1(8) . .
O2 C16 C23 C22 4.9(13) . .
O1 C16 C23 C22 -170.3(9) . .
O2 C16 C23 C18 -178.1(9) . .
O1 C16 C23 C18 6.7(12) . .
O6 C24 C25 C27 174.3(6) . 2_786
O5 C24 C25 C27 -3.2(9) . 2_786
O6 C24 C25 C26 -7.5(10) . .
O5 C24 C25 C26 175.1(6) . .
C27 C25 C26 C27 -0.2(11) 2_786 .
C24 C25 C26 C27 -178.5(6) . .
C27 C25 C26 N7 -174.5(10) 2_786 .
C24 C25 C26 N7 7.2(13) . .
C25 C26 C27 C25 0.2(11) . 2_786
N7 C26 C27 C25 175.3(9) . 2_786
C31 C29 C30 C31 1.2(11) 2_657 .
C31 C29 C30 C28 173.9(6) 2_657 .
O8 C28 C30 C31 0.3(10) . .
O7 C28 C30 C31 -180.0(6) . .
O8 C28 C30 C29 -172.2(6) . .
O7 C28 C30 C29 7.5(9) . .
C29 C30 C31 C29 -1.2(11) . 2_657
C28 C30 C31 C29 -173.7(6) . 2_657
C29 C30 C31 N9 174.8(10) . .
C28 C30 C31 N9 2.2(13) . .
N2 C7 N1 C8 0.4(7) . .
N2 C7 N1 Zn1 -179.9(4) . .
C9 C8 N1 C7 -0.2(7) . .
C9 C8 N1 Zn1 180.0(4) . .
O5 Zn1 N1 C7 -156.7(6) . .
O1 Zn1 N1 C7 -43.6(6) . .
N3 Zn1 N1 C7 78.3(6) 1_455 .
O5 Zn1 N1 C8 23.0(5) . .
O1 Zn1 N1 C8 136.1(4) . .
N3 Zn1 N1 C8 -102.0(5) 1_455 .
N1 C7 N2 C9 -0.3(7) . .
N1 C7 N2 C2 -176.7(5) . .
C8 C9 N2 C7 0.2(7) . .
C8 C9 N2 C2 176.6(5) . .
C1 C2 N2 C7 -42.8(8) . .
C3 C2 N2 C7 140.4(6) . .
C1 C2 N2 C9 141.5(6) . .
C3 C2 N2 C9 -35.3(8) . .
N4 C15 N3 C14 -0.8(7) . .
N4 C15 N3 Zn1 163.7(4) . 1_655
C13 C14 N3 C15 2.3(8) . .
C13 C14 N3 Zn1 -162.1(5) . 1_655
N3 C15 N4 C13 -0.9(7) . .
N3 C15 N4 C4 178.0(5) . .
C14 C13 N4 C15 2.3(8) . .
C14 C13 N4 C4 -176.6(6) . .
C3 C4 N4 C15 -44.1(8) . .
C5 C4 N4 C15 135.9(6) . .
C3 C4 N4 C13 134.6(6) . .
C5 C4 N4 C13 -45.4(8) . .
N6 C12 N5 C11 -0.6(8) . .
N6 C12 N5 Zn2 -174.1(4) . .
C10 C11 N5 C12 -0.4(8) . .
C10 C11 N5 Zn2 173.3(5) . .
O9 Zn2 N5 C12 -112.1(6) . .
O3 Zn2 N5 C12 13.1(7) 1_656 .
O7 Zn2 N5 C12 133.6(6) . .
Zn3 Zn2 N5 C12 -112.0(7) 2_757 .
O9 Zn2 N5 C11 75.6(6) . .
O3 Zn2 N5 C11 -159.1(6) 1_656 .
O7 Zn2 N5 C11 -38.7(6) . .
Zn3 Zn2 N5 C11 75.7(8) 2_757 .
N5 C12 N6 C10 1.4(8) . .
N5 C12 N6 C6 -177.6(6) . .
C11 C10 N6 C12 -1.6(8) . .
C11 C10 N6 C6 177.4(6) . .
C1 C6 N6 C12 -144.5(6) . .
C5 C6 N6 C12 36.5(9) . .
C1 C6 N6 C10 36.6(9) . .
C5 C6 N6 C10 -142.3(6) . .
O2 C16 O1 Zn1 -2.4(10) . .
C23 C16 O1 Zn1 172.7(5) . .
O5 Zn1 O1 C16 151.2(5) . .
N3 Zn1 O1 C16 -77.1(5) 1_455 .
N1 Zn1 O1 C16 44.7(6) . .
O4 C17 O3 Zn2 13.2(11) . 1_454
C20 C17 O3 Zn2 -169.1(5) . 1_454
O3 C17 O4 Zn3 12.5(13) . 2_656
C20 C17 O4 Zn3 -165.2(5) . 2_656
O6 C24 O5 Zn1 2.6(9) . .
C25 C24 O5 Zn1 -179.9(4) . .
O1 Zn1 O5 C24 72.1(5) . .
N3 Zn1 O5 C24 -48.6(5) 1_455 .
N1 Zn1 O5 C24 -157.9(5) . .
O8 C28 O7 Zn2 19.8(10) . .
C30 C28 O7 Zn2 -159.9(4) . .
O9 Zn2 O7 C28 20.6(5) . .
O3 Zn2 O7 C28 -103.6(5) 1_656 .
N5 Zn2 O7 C28 146.3(5) . .
Zn3 Zn2 O7 C28 -15.7(5) 2_757 .
O7 C28 O8 Zn3 -9.5(11) . 2_757
C30 C28 O8 Zn3 170.2(4) . 2_757
O7 C28 O8 Zn3 -35.7(11) . .
C30 C28 O8 Zn3 144.0(5) . .
Zn3 Zn3 O8 C28 84.2(8) 2_757 .
O9 Zn3 O8 C28 2.1(7) . .
O9 Zn3 O8 C28 160.4(7) 2_757 .
O4 Zn3 O8 C28 -100.9(7) 2_656 .
O8 Zn3 O8 C28 84.2(8) 2_757 .
Zn2 Zn3 O8 C28 -170.5(7) 2_757 .
O9 Zn3 O8 Zn3 -82.1(3) . 2_757
O9 Zn3 O8 Zn3 76.2(3) 2_757 2_757
O4 Zn3 O8 Zn3 174.9(4) 2_656 2_757
O8 Zn3 O8 Zn3 0.0 2_757 2_757
Zn2 Zn3 O8 Zn3 105.2(4) 2_757 2_757
O3 Zn2 O9 Zn3 73.8(3) 1_656 .
O7 Zn2 O9 Zn3 -53.0(3) . .
N5 Zn2 O9 Zn3 -165.9(2) . .
Zn3 Zn2 O9 Zn3 14.10(15) 2_757 .
O3 Zn2 O9 Zn3 59.7(3) 1_656 2_757
O7 Zn2 O9 Zn3 -67.1(2) . 2_757
N5 Zn2 O9 Zn3 179.95(19) . 2_757
Zn3 Zn3 O9 Zn2 -39.5(4) 2_757 .
O9 Zn3 O9 Zn2 -39.5(4) 2_757 .
O4 Zn3 O9 Zn2 140.7(3) 2_656 .
O8 Zn3 O9 Zn2 -120.8(3) 2_757 .
O8 Zn3 O9 Zn2 40.0(3) . .
Zn2 Zn3 O9 Zn2 -157.0(2) 2_757 .
O9 Zn3 O9 Zn3 0.003(2) 2_757 2_757
O4 Zn3 O9 Zn3 -179.7(5) 2_656 2_757
O8 Zn3 O9 Zn3 -81.3(4) 2_757 2_757
O8 Zn3 O9 Zn3 79.5(4) . 2_757
Zn2 Zn3 O9 Zn3 -117.4(6) 2_757 2_757
