#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:01:05 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232449.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_7232449
loop_
_publ_author_name
'Yao, Xiao-Qiang'
'Xiao, Guo-Bin'
'Xie, Hua'
'Qin, Dong-Dong'
'Ma, Heng-Chang'
'Liu, Jia-Cheng'
'Yan, Pen-Ji'
_publ_section_title
;
 Two triphenylamine-based luminescent metal--organic frameworks as a
 dual-functional sensor for the detection of nitroaromatic compounds and
 ofloxacin antibiotic
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2559
_journal_paper_doi               10.1039/C8CE02122H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C61 H60 N16 O14 Zn2'
_chemical_formula_weight         1371.99
_space_group_IT_number           17
_space_group_name_Hall           'P 2c 2'
_space_group_name_H-M_alt        'P 2 2 21'
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-17 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2598(6)
_cell_length_b                   13.9770(11)
_cell_length_c                   30.125(2)
_cell_measurement_temperature    291(2)
_cell_volume                     3477.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18951
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_correction_T_min  0.7713
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0597
_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)+(0.0649P)²+0.3801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                5301
_reflns_number_total             6823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce02122h2.cif
_cod_data_source_block           yao
_cod_depositor_comments
'Adding full bibliography for 7232449--7232450.cif.'
_cod_original_cell_volume        3477.9(5)
_cod_database_code               7232449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'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
C1 C 0.1669(6) 0.0770(3) 0.36705(17) 0.0457(12) Uani 1 1 d .
H1 H 0.1677 0.0790 0.3979 0.055 Uiso 1 1 calc R
C2 C 0.2151(6) 0.1484(3) 0.34001(15) 0.0436(11) Uani 1 1 d .
H2 H 0.2530 0.2082 0.3487 0.052 Uiso 1 1 calc R
C3 C 0.1385(6) 0.0288(3) 0.30022(15) 0.0428(11) Uani 1 1 d .
H3 H 0.1152 -0.0088 0.2756 0.051 Uiso 1 1 calc R
C4 C -0.1114(6) -0.1545(3) 0.44817(14) 0.0422(11) Uani 1 1 d .
H4 H -0.0290 -0.1969 0.4556 0.051 Uiso 1 1 calc R
C5 C -0.2574(6) -0.0550(3) 0.41304(15) 0.0419(10) Uani 1 1 d .
H5 H -0.2948 -0.0140 0.3910 0.050 Uiso 1 1 calc R
C6 C -0.3321(6) -0.0705(3) 0.45225(16) 0.0450(11) Uani 1 1 d .
H6 H -0.4289 -0.0437 0.4619 0.054 Uiso 1 1 calc R
C7 C 0.4747(7) -0.2396(3) 0.38774(14) 0.0455(11) Uani 1 1 d .
H7 H 0.5831 -0.2347 0.3957 0.055 Uiso 1 1 calc R
C8 C 0.3663(6) -0.1686(3) 0.38720(16) 0.0470(12) Uani 1 1 d .
H8 H 0.3871 -0.1052 0.3946 0.056 Uiso 1 1 calc R
C9 C 0.2392(6) -0.2957(3) 0.36653(15) 0.0431(10) Uani 1 1 d .
H9 H 0.1588 -0.3378 0.3573 0.052 Uiso 1 1 calc R
C10 C 0.2385(6) 0.1659(3) 0.25766(14) 0.0421(11) Uani 1 1 d .
C11 C 0.2151(6) 0.2643(3) 0.25427(16) 0.0402(10) Uani 1 1 d .
H11 H 0.1740 0.2982 0.2783 0.048 Uiso 1 1 calc R
C12 C 0.2527(6) 0.3118(3) 0.21550(14) 0.0395(10) Uani 1 1 d .
H12 H 0.2382 0.3776 0.2135 0.047 Uiso 1 1 calc R
C13 C 0.3112(6) 0.2618(4) 0.17997(15) 0.0427(11) Uani 1 1 d .
C14 C 0.3345(6) 0.1638(3) 0.18288(16) 0.0438(11) Uani 1 1 d .
H14 H 0.3757 0.1303 0.1587 0.053 Uiso 1 1 calc R
C15 C 0.2965(6) 0.1154(3) 0.22188(14) 0.0415(10) Uani 1 1 d .
H15 H 0.3102 0.0495 0.2237 0.050 Uiso 1 1 calc R
C16 C 0.4099(6) 0.4037(3) 0.13804(15) 0.0430(10) Uani 1 1 d .
C17 C 0.5237(6) 0.4349(3) 0.16818(14) 0.0415(10) Uani 1 1 d .
H17 H 0.5577 0.3948 0.1910 0.050 Uiso 1 1 calc R
C18 C 0.5882(6) 0.5275(3) 0.16433(15) 0.0403(10) Uani 1 1 d .
H18 H 0.6665 0.5484 0.1843 0.048 Uiso 1 1 calc R
C19 C 0.5347(6) 0.5879(3) 0.13068(15) 0.0471(11) Uani 1 1 d .
C20 C 0.4202(6) 0.5552(3) 0.10045(15) 0.0461(11) Uani 1 1 d .
H20 H 0.3856 0.5952 0.0777 0.055 Uiso 1 1 calc R
C21 C 0.3570(6) 0.4637(3) 0.10384(16) 0.0467(12) Uani 1 1 d .
H21 H 0.2802 0.4423 0.0836 0.056 Uiso 1 1 calc R
C22 C 0.3227(6) 0.2608(3) 0.09846(15) 0.0420(11) Uani 1 1 d .
C23 C 0.4490(6) 0.2485(3) 0.06863(14) 0.0430(11) Uani 1 1 d .
H23 H 0.5525 0.2688 0.0764 0.052 Uiso 1 1 calc R
C24 C 0.4241(6) 0.2071(3) 0.02795(15) 0.0422(11) Uani 1 1 d .
H24 H 0.5087 0.2004 0.0078 0.051 Uiso 1 1 calc R
C25 C 0.2673(6) 0.1751(3) 0.01748(13) 0.0380(10) Uani 1 1 d .
C26 C 0.1468(6) 0.1803(3) 0.04807(15) 0.0453(11) Uani 1 1 d .
H26 H 0.0466 0.1530 0.0420 0.054 Uiso 1 1 calc R
C27 C 0.1718(6) 0.2256(3) 0.08784(14) 0.0417(11) Uani 1 1 d .
H27 H 0.0866 0.2325 0.1078 0.050 Uiso 1 1 calc R
C28 C -0.1549(6) -0.2132(4) 0.30139(16) 0.0462(11) Uani 1 1 d .
C29 C -0.2538(6) -0.2611(3) 0.26517(14) 0.0417(10) Uani 1 1 d .
H29A H -0.1780 -0.2971 0.2471 0.050 Uiso 1 1 calc R
H29B H -0.3225 -0.3077 0.2798 0.050 Uiso 1 1 calc R
C30 C -0.3590(6) -0.2080(3) 0.23391(16) 0.0462(11) Uani 1 1 d .
H30A H -0.2911 -0.1620 0.2186 0.055 Uiso 1 1 calc R
H30B H -0.3964 -0.2534 0.2118 0.055 Uiso 1 1 calc R
C31 C -0.5000 -0.1569(5) 0.2500 0.0524(17) Uani 1 2 d S
H31A H -0.5362 -0.1155 0.2261 0.063 Uiso 0.50 1 calc PR
H31B H -0.4638 -0.1155 0.2739 0.063 Uiso 0.50 1 calc PR
N1 N 0.1168(5) 0.0013(3) 0.34185(13) 0.0438(9) Uani 1 1 d .
N2 N 0.1981(5) 0.1173(3) 0.29826(12) 0.0409(8) Uani 1 1 d .
N3 N -0.1205(5) -0.1077(3) 0.41045(12) 0.0429(9) Uani 1 1 d .
N4 N -0.2376(5) -0.1327(3) 0.47455(12) 0.0419(8) Uani 1 1 d .
N5 N 0.2186(5) -0.2045(3) 0.37384(12) 0.0431(9) Uani 1 1 d .
N6 N 0.3972(5) -0.3199(3) 0.37456(13) 0.0445(9) Uani 1 1 d .
N7 N 0.3505(4) 0.3081(2) 0.13968(12) 0.0405(8) Uani 1 1 d .
N9 N 0.1167(5) 0.4103(3) 0.38679(13) 0.0476(10) Uani 1 1 d .
O1 O -0.1211(4) -0.1309(2) 0.30163(10) 0.0461(7) Uani 1 1 d .
O2 O -0.1057(4) -0.2686(2) 0.33047(10) 0.0469(8) Uani 1 1 d .
O3 O 0.0865(4) 0.4904(2) 0.39971(11) 0.0498(8) Uani 1 1 d .
O4 O 0.0740(4) 0.3840(3) 0.35001(10) 0.0516(8) Uani 1 1 d .
O5 O 0.1909(4) 0.3545(2) 0.41160(11) 0.0484(8) Uani 1 1 d .
O1W O 0.0457(10) 0.6151(5) 0.0408(2) 0.0440(18) Uani 0.40 1 d P
H1X H 0.1081 0.5956 0.0202 0.053 Uiso 0.40 1 d PR
H1Y H -0.0515 0.6149 0.0315 0.053 Uiso 0.40 1 d PR
O2W O 0.9906(10) 0.5390(5) 0.2980(2) 0.0451(18) Uani 0.40 1 d P
H2X H 0.9497 0.5497 0.3234 0.054 Uiso 0.40 1 d PR
H2Y H 1.0285 0.4825 0.2973 0.054 Uiso 0.40 1 d PR
O3W O 0.0742(7) 0.0000 0.5000 0.0460(14) Uani 0.80 2 d SP
H3X H 0.1199 -0.0190 0.5237 0.055 Uiso 0.40 1 d PR
H3Y H -0.0124 0.0297 0.5065 0.055 Uiso 0.40 1 d PR
O4W O 0.2059(9) 0.7403(6) 0.4963(3) 0.0423(18) Uani 0.40 1 d P
H4X H 0.2788 0.7298 0.4769 0.051 Uiso 0.40 1 d PR
H4Y H 0.1758 0.6875 0.5076 0.051 Uiso 0.40 1 d PR
O5W O 0.3370(8) 0.5000 0.5000 0.0518(15) Uani 0.80 2 d SP
H5X H 0.3306 0.4399 0.4962 0.062 Uiso 0.40 1 d PR
H5Y H 0.2567 0.5271 0.4876 0.062 Uiso 0.40 1 d PR
Zn1 Zn 0.02328(7) -0.12604(4) 0.358730(17) 0.04220(15) 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
C2 C1 N1 109.1(4) . .
C2 C1 H1 125.5 . .
N1 C1 H1 125.5 . .
N2 C2 C1 107.2(4) . .
N2 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
N1 C3 N2 111.2(4) . .
N1 C3 H3 124.4 . .
N2 C3 H3 124.4 . .
N3 C4 N4 110.7(4) . .
N3 C4 H4 124.6 . .
N4 C4 H4 124.6 . .
C6 C5 N3 110.2(4) . .
C6 C5 H5 124.9 . .
N3 C5 H5 124.9 . .
N4 C6 C5 106.0(4) . .
N4 C6 H6 127.0 . .
C5 C6 H6 127.0 . .
C8 C7 N6 107.2(4) . .
C8 C7 H7 126.4 . .
N6 C7 H7 126.4 . .
C7 C8 N5 109.0(4) . .
C7 C8 H8 125.5 . .
N5 C8 H8 125.5 . .
N5 C9 N6 109.6(4) . .
N5 C9 H9 125.2 . .
N6 C9 H9 125.2 . .
C15 C10 C11 119.9(4) . .
C15 C10 N2 120.4(4) . .
C11 C10 N2 119.8(4) . .
C12 C11 C10 120.4(5) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C11 119.8(4) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 120.3(4) . .
C12 C13 N7 121.4(4) . .
C14 C13 N7 118.3(4) . .
C13 C14 C15 120.1(4) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C10 C15 C14 119.4(4) . .
C10 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C17 C16 C21 120.6(4) . .
C17 C16 N7 120.6(4) . .
C21 C16 N7 118.7(4) . .
C16 C17 C18 119.7(4) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 120.0(4) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C20 C19 C18 119.5(4) . .
C20 C19 N6 119.8(4) . 3_665
C18 C19 N6 120.5(4) . 3_665
C21 C20 C19 120.8(4) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C16 119.3(4) . .
C20 C21 H21 120.3 . .
C16 C21 H21 120.3 . .
C27 C22 C23 119.0(4) . .
C27 C22 N7 120.9(4) . .
C23 C22 N7 120.0(4) . .
C24 C23 C22 121.2(4) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C25 118.2(4) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
C26 C25 C24 120.4(4) . .
C26 C25 N4 120.3(4) . 2_554
C24 C25 N4 119.2(4) . 2_554
C25 C26 C27 120.5(5) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C27 C22 120.3(5) . .
C26 C27 H27 119.9 . .
C22 C27 H27 119.9 . .
O1 C28 O2 121.8(5) . .
O1 C28 C29 124.0(5) . .
O2 C28 C29 114.2(4) . .
O1 C28 Zn1 53.3(2) . .
O2 C28 Zn1 68.5(3) . .
C29 C28 Zn1 176.2(4) . .
C30 C29 C28 123.5(4) . .
C30 C29 H29A 106.5 . .
C28 C29 H29A 106.5 . .
C30 C29 H29B 106.5 . .
C28 C29 H29B 106.5 . .
H29A C29 H29B 106.5 . .
C31 C30 C29 120.4(4) . .
C31 C30 H30A 107.2 . .
C29 C30 H30A 107.2 . .
C31 C30 H30B 107.2 . .
C29 C30 H30B 107.2 . .
H30A C30 H30B 106.9 . .
C30 C31 C30 120.9(6) . 3_455
C30 C31 H31A 107.1 . .
C30 C31 H31A 107.1 3_455 .
C30 C31 H31B 107.1 . .
C30 C31 H31B 107.1 3_455 .
H31A C31 H31B 106.8 . .
C3 N1 C1 105.1(4) . .
C3 N1 Zn1 123.3(3) . .
C1 N1 Zn1 131.5(3) . .
C3 N2 C2 107.4(4) . .
C3 N2 C10 124.1(4) . .
C2 N2 C10 128.5(4) . .
C4 N3 C5 105.6(4) . .
C4 N3 Zn1 125.7(3) . .
C5 N3 Zn1 128.2(3) . .
C4 N4 C6 107.5(4) . .
C4 N4 C25 124.6(4) . 2
C6 N4 C25 127.8(4) . 2
C9 N5 C8 106.8(4) . .
C9 N5 Zn1 126.9(3) . .
C8 N5 Zn1 125.5(3) . .
C7 N6 C9 107.3(4) . .
C7 N6 C19 126.9(4) . 3_645
C9 N6 C19 125.8(4) . 3_645
C13 N7 C16 122.6(4) . .
C13 N7 C22 120.0(3) . .
C16 N7 C22 117.4(3) . .
O3 N9 O4 120.8(4) . .
O3 N9 O5 119.3(4) . .
O4 N9 O5 119.9(4) . .
C28 O1 Zn1 99.8(3) . .
C28 O2 Zn1 83.0(3) . .
H1X O1W H1Y 109.5 . .
H2X O2W H2Y 109.5 . .
H3X O3W H3Y 109.5 . .
H4X O4W H4Y 109.5 . .
H5X O5W H5Y 109.5 . .
N3 Zn1 N5 112.08(16) . .
N3 Zn1 N1 108.43(16) . .
N5 Zn1 N1 103.48(16) . .
N3 Zn1 O1 108.04(14) . .
N5 Zn1 O1 128.87(14) . .
N1 Zn1 O1 92.29(15) . .
N3 Zn1 O2 96.89(14) . .
N5 Zn1 O2 89.08(14) . .
N1 Zn1 O2 144.38(14) . .
O1 Zn1 O2 55.41(12) . .
N3 Zn1 C28 104.29(16) . .
N5 Zn1 C28 110.72(16) . .
N1 Zn1 C28 118.02(17) . .
O1 Zn1 C28 26.92(14) . .
O2 Zn1 C28 28.49(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.348(6) .
C1 N1 1.366(6) .
C1 H1 0.9300 .
C2 N2 1.338(6) .
C2 H2 0.9300 .
C3 N1 1.324(6) .
C3 N2 1.333(6) .
C3 H3 0.9300 .
C4 N3 1.313(5) .
C4 N4 1.346(6) .
C4 H4 0.9300 .
C5 C6 1.350(6) .
C5 N3 1.352(6) .
C5 H5 0.9300 .
C6 N4 1.347(6) .
C6 H6 0.9300 .
C7 C8 1.337(6) .
C7 N6 1.352(6) .
C7 H7 0.9300 .
C8 N5 1.378(6) .
C8 H8 0.9300 .
C9 N5 1.305(6) .
C9 N6 1.370(6) .
C9 H9 0.9300 .
C10 C15 1.374(6) .
C10 C11 1.393(6) .
C10 N2 1.438(6) .
C11 C12 1.379(6) .
C11 H11 0.9300 .
C12 C13 1.366(7) .
C12 H12 0.9300 .
C13 C14 1.387(7) .
C13 N7 1.413(5) .
C14 C15 1.392(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.377(6) .
C16 C21 1.398(6) .
C16 N7 1.425(5) .
C17 C18 1.404(6) .
C17 H17 0.9300 .
C18 C19 1.391(6) .
C18 H18 0.9300 .
C19 C20 1.391(6) .
C19 N6 1.414(6) 3_665
C20 C21 1.385(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.378(6) .
C22 C23 1.388(7) .
C22 N7 1.425(6) .
C23 C24 1.371(6) .
C23 H23 0.9300 .
C24 C25 1.406(6) .
C24 H24 0.9300 .
C25 C26 1.359(7) .
C25 N4 1.444(5) 2_554
C26 C27 1.371(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O1 1.183(6) .
C28 O2 1.238(6) .
C28 C29 1.519(6) .
C28 Zn1 2.575(5) .
C29 C30 1.480(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.450(6) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C30 1.450(6) 3_455
C31 H31A 0.9700 .
C31 H31B 0.9700 .
N1 Zn1 2.006(4) .
N3 Zn1 1.976(4) .
N4 C25 1.444(5) 2
N5 Zn1 2.003(4) .
N6 C19 1.414(6) 3_645
N9 O3 1.211(5) .
N9 O4 1.220(5) .
N9 O5 1.242(5) .
O1 Zn1 2.095(3) .
O2 Zn1 2.414(3) .
O1W H1X 0.8501 .
O1W H1Y 0.8499 .
O2W H2X 0.8499 .
O2W H2Y 0.8501 .
O3W H3X 0.8501 .
O3W H3Y 0.8500 .
O4W H4X 0.8500 .
O4W H4Y 0.8501 .
O5W H5X 0.8500 .
O5W H5Y 0.8499 .
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
N1 C1 C2 N2 -1.0(5) . .
N3 C5 C6 N4 1.1(6) . .
N6 C7 C8 N5 0.4(6) . .
C15 C10 C11 C12 -1.2(7) . .
N2 C10 C11 C12 -179.7(4) . .
C10 C11 C12 C13 0.8(7) . .
C11 C12 C13 C14 -0.6(7) . .
C11 C12 C13 N7 179.8(4) . .
C12 C13 C14 C15 0.8(7) . .
N7 C13 C14 C15 -179.6(4) . .
C11 C10 C15 C14 1.3(7) . .
N2 C10 C15 C14 179.9(4) . .
C13 C14 C15 C10 -1.1(7) . .
C21 C16 C17 C18 -0.5(8) . .
N7 C16 C17 C18 176.1(5) . .
C16 C17 C18 C19 1.2(8) . .
C17 C18 C19 C20 -1.4(8) . .
C17 C18 C19 N6 -177.7(5) . 3_665
C18 C19 C20 C21 1.0(8) . .
N6 C19 C20 C21 177.2(5) 3_665 .
C19 C20 C21 C16 -0.2(8) . .
C17 C16 C21 C20 0.0(8) . .
N7 C16 C21 C20 -176.6(5) . .
C27 C22 C23 C24 3.8(7) . .
N7 C22 C23 C24 -177.1(4) . .
C22 C23 C24 C25 -1.5(7) . .
C23 C24 C25 C26 -3.8(7) . .
C23 C24 C25 N4 179.0(4) . 2_554
C24 C25 C26 C27 6.7(8) . .
N4 C25 C26 C27 -176.1(5) 2_554 .
C25 C26 C27 C22 -4.3(8) . .
C23 C22 C27 C26 -1.0(7) . .
N7 C22 C27 C26 179.9(4) . .
O1 C28 C29 C30 -19.0(8) . .
O2 C28 C29 C30 163.7(4) . .
Zn1 C28 C29 C30 -62(5) . .
C28 C29 C30 C31 -65.0(7) . .
C29 C30 C31 C30 -70.4(4) . 3_455
N2 C3 N1 C1 -0.4(5) . .
N2 C3 N1 Zn1 178.3(3) . .
C2 C1 N1 C3 0.9(5) . .
C2 C1 N1 Zn1 -177.6(3) . .
N1 C3 N2 C2 -0.2(6) . .
N1 C3 N2 C10 178.3(4) . .
C1 C2 N2 C3 0.8(5) . .
C1 C2 N2 C10 -177.7(4) . .
C15 C10 N2 C3 -33.3(7) . .
C11 C10 N2 C3 145.3(5) . .
C15 C10 N2 C2 144.9(5) . .
C11 C10 N2 C2 -36.5(7) . .
N4 C4 N3 C5 -0.3(6) . .
N4 C4 N3 Zn1 -173.1(3) . .
C6 C5 N3 C4 -0.5(6) . .
C6 C5 N3 Zn1 172.1(3) . .
N3 C4 N4 C6 1.0(6) . .
N3 C4 N4 C25 177.1(4) . 2
C5 C6 N4 C4 -1.2(5) . .
C5 C6 N4 C25 -177.2(4) . 2
N6 C9 N5 C8 -0.4(5) . .
N6 C9 N5 Zn1 169.9(3) . .
C7 C8 N5 C9 0.0(6) . .
C7 C8 N5 Zn1 -170.5(3) . .
C8 C7 N6 C9 -0.6(6) . .
C8 C7 N6 C19 178.6(5) . 3_645
N5 C9 N6 C7 0.6(5) . .
N5 C9 N6 C19 -178.6(4) . 3_645
C12 C13 N7 C16 32.0(7) . .
C14 C13 N7 C16 -147.5(5) . .
C12 C13 N7 C22 -144.5(5) . .
C14 C13 N7 C22 35.9(6) . .
C17 C16 N7 C13 42.0(7) . .
C21 C16 N7 C13 -141.3(5) . .
C17 C16 N7 C22 -141.3(5) . .
C21 C16 N7 C22 35.3(7) . .
C27 C22 N7 C13 54.8(6) . .
C23 C22 N7 C13 -124.3(5) . .
C27 C22 N7 C16 -121.9(5) . .
C23 C22 N7 C16 59.0(6) . .
O2 C28 O1 Zn1 0.4(5) . .
C29 C28 O1 Zn1 -176.7(4) . .
O1 C28 O2 Zn1 -0.3(5) . .
C29 C28 O2 Zn1 177.1(4) . .
C4 N3 Zn1 N5 -12.6(5) . .
C5 N3 Zn1 N5 176.3(4) . .
C4 N3 Zn1 N1 -126.2(4) . .
C5 N3 Zn1 N1 62.7(4) . .
C4 N3 Zn1 O1 135.0(4) . .
C5 N3 Zn1 O1 -36.1(4) . .
C4 N3 Zn1 O2 79.2(4) . .
C5 N3 Zn1 O2 -91.9(4) . .
C4 N3 Zn1 C28 107.2(4) . .
C5 N3 Zn1 C28 -63.9(4) . .
C9 N5 Zn1 N3 98.7(4) . .
C8 N5 Zn1 N3 -92.7(4) . .
C9 N5 Zn1 N1 -144.7(4) . .
C8 N5 Zn1 N1 23.9(4) . .
C9 N5 Zn1 O1 -40.4(5) . .
C8 N5 Zn1 O1 128.1(4) . .
C9 N5 Zn1 O2 1.6(4) . .
C8 N5 Zn1 O2 170.2(4) . .
C9 N5 Zn1 C28 -17.3(4) . .
C8 N5 Zn1 C28 151.3(4) . .
C3 N1 Zn1 N3 -141.1(4) . .
C1 N1 Zn1 N3 37.1(5) . .
C3 N1 Zn1 N5 99.7(4) . .
C1 N1 Zn1 N5 -82.0(4) . .
C3 N1 Zn1 O1 -31.3(4) . .
C1 N1 Zn1 O1 147.0(4) . .
C3 N1 Zn1 O2 -8.1(5) . .
C1 N1 Zn1 O2 170.1(3) . .
C3 N1 Zn1 C28 -23.0(4) . .
C1 N1 Zn1 C28 155.3(4) . .
C28 O1 Zn1 N3 -86.1(3) . .
C28 O1 Zn1 N5 54.3(4) . .
C28 O1 Zn1 N1 163.7(3) . .
C28 O1 Zn1 O2 -0.2(3) . .
C28 O2 Zn1 N3 107.4(3) . .
C28 O2 Zn1 N5 -140.5(3) . .
C28 O2 Zn1 N1 -28.3(4) . .
C28 O2 Zn1 O1 0.2(3) . .
O1 C28 Zn1 N3 101.8(3) . .
O2 C28 Zn1 N3 -77.9(3) . .
C29 C28 Zn1 N3 147(5) . .
O1 C28 Zn1 N5 -137.5(3) . .
O2 C28 Zn1 N5 42.9(3) . .
C29 C28 Zn1 N5 -92(5) . .
O1 C28 Zn1 N1 -18.6(4) . .
O2 C28 Zn1 N1 161.8(3) . .
C29 C28 Zn1 N1 27(5) . .
O2 C28 Zn1 O1 -179.7(5) . .
C29 C28 Zn1 O1 45(5) . .
O1 C28 Zn1 O2 179.7(5) . .
C29 C28 Zn1 O2 -135(5) . .
