#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:51:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180452 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/21/7212112.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_7212112
loop_
_publ_author_name
'Bai, Yan'
'Gao, Hui'
'Dang, Dong-Bin'
'Guo, Xiang-Yang'
'An, Bing'
'Shang, Wei-Li'
_publ_section_title
;
 A series of metal--organic frameworks based on polydentate Schiff-base
 ligands derived from benzil dihydrazone: synthesis, crystal structures
 and luminescent properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1422
_journal_paper_doi               10.1039/b919813j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C56 H43 N15 S2 Zn'
_chemical_formula_weight         1055.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.780(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.062(7)
_cell_length_b                   9.816(3)
_cell_length_c                   23.111(7)
_cell_measurement_reflns_used    1034
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.52
_cell_volume                     5443(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1780
_diffrn_reflns_av_sigmaI/netI    0.2886
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27068
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.0464
_exptl_absorpt_correction_T_min  0.0179
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         9569
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.2630
_refine_ls_R_factor_gt           0.0564
_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
[0.00000+1.00000exp(5.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+0.0000*P+(0.0111P)²+0.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                2212
_reflns_number_total             9569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919813j.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7212112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -1.30328(3) 1.11889(7) -0.68560(3) 0.0745(2) Uani 1 1 d . . .
C1 C -1.1964(2) 0.8680(6) -0.7686(3) 0.105(2) Uani 1 1 d . . .
H1A H -1.1939 0.7750 -0.7749 0.126 Uiso 1 1 calc R . .
N1 N -1.23982(19) 1.0494(4) -0.7291(2) 0.0770(16) Uani 1 1 d . . .
C2 C -1.2328(3) 0.9151(6) -0.7385(3) 0.094(2) Uani 1 1 d . . .
H2A H -1.2534 0.8520 -0.7239 0.113 Uiso 1 1 calc R . .
N2 N -1.1140(2) 0.7831(5) -0.8220(2) 0.0932(18) Uani 1 1 d . . .
C3 C -1.2071(3) 1.1319(6) -0.7494(3) 0.101(2) Uani 1 1 d . . .
H3A H -1.2092 1.2245 -0.7419 0.121 Uiso 1 1 calc R . .
N3 N -1.0721(2) 0.7561(5) -0.8501(2) 0.0886(17) Uani 1 1 d . . .
C4 C -1.1706(3) 1.0921(6) -0.7801(3) 0.103(2) Uani 1 1 d . . .
H4A H -1.1504 1.1564 -0.7947 0.123 Uiso 1 1 calc R . .
N4 N -1.1064(2) 0.4471(4) -0.8177(2) 0.0795(17) Uani 1 1 d . . .
C5 C -1.1644(3) 0.9549(6) -0.7892(3) 0.079(2) Uani 1 1 d . . .
N5 N -1.1262(2) 0.4348(5) -0.8796(2) 0.0849(18) Uani 1 1 d . . .
C6 C -1.1242(3) 0.9073(6) -0.8184(3) 0.082(2) Uani 1 1 d . . .
H6A H -1.1054 0.9707 -0.8351 0.099 Uiso 1 1 calc R . .
N6 N -1.25028(19) 0.4394(4) -1.0948(2) 0.0741(15) Uani 1 1 d . . .
N7 N -1.36719(19) 1.1820(4) -0.6408(2) 0.0693(15) Uani 1 1 d . . .
N8 N -1.5410(2) 1.3175(4) -0.5898(2) 0.0746(16) Uani 1 1 d . . .
N9 N -1.57883(19) 1.3847(5) -0.5655(2) 0.0737(15) Uani 1 1 d . . .
C7 C -1.0510(2) 0.6367(6) -0.8369(3) 0.0790(19) Uani 1 1 d . . .
C8 C -1.0059(3) 0.5921(6) -0.8616(3) 0.086(2) Uani 1 1 d U . .
C9 C -0.9765(3) 0.4726(6) -0.8427(3) 0.102(2) Uani 1 1 d U . .
H9A H -0.9860 0.4179 -0.8144 0.122 Uiso 1 1 calc R . .
C10 C -0.9323(3) 0.4324(7) -0.8656(3) 0.120(3) Uani 1 1 d U . .
H10A H -0.9111 0.3559 -0.8501 0.144 Uiso 1 1 calc R . .
C11 C -0.9215(3) 0.5036(8) -0.9087(4) 0.145(3) Uani 1 1 d U . .
H11A H -0.8937 0.4745 -0.9251 0.175 Uiso 1 1 calc R . .
C12 C -0.9500(4) 0.6183(9) -0.9297(4) 0.170(3) Uani 1 1 d U . .
H12A H -0.9416 0.6675 -0.9603 0.204 Uiso 1 1 calc R . .
C13 C -0.9928(3) 0.6646(8) -0.9055(4) 0.145(3) Uani 1 1 d U . .
H13A H -1.0118 0.7447 -0.9198 0.173 Uiso 1 1 calc R . .
N10 N -1.5602(2) 1.0963(4) -0.4934(2) 0.0756(16) Uani 1 1 d . . .
N11 N -1.5231(2) 1.1840(5) -0.4543(2) 0.0778(17) Uani 1 1 d . . .
N12 N -1.36152(18) 1.2974(4) -0.2692(2) 0.0645(14) Uani 1 1 d . . .
C14 C -1.0701(2) 0.5395(6) -0.7961(3) 0.074(2) Uani 1 1 d . . .
C15 C -1.0463(3) 0.5545(6) -0.7302(3) 0.075(2) Uani 1 1 d . . .
C16 C -1.0729(3) 0.4940(7) -0.6917(3) 0.113(3) Uani 1 1 d . . .
H16A H -1.1054 0.4439 -0.7073 0.136 Uiso 1 1 calc R . .
C17 C -1.0506(4) 0.5091(8) -0.6307(3) 0.133(3) Uani 1 1 d . . .
H17A H -1.0685 0.4657 -0.6057 0.159 Uiso 1 1 calc R . .
C18 C -1.0038(4) 0.5837(8) -0.6036(4) 0.143(4) Uani 1 1 d . . .
H18A H -0.9902 0.5916 -0.5618 0.172 Uiso 1 1 calc R . .
C19 C -0.9775(3) 0.6479(7) -0.6428(3) 0.122(3) Uani 1 1 d . . .
H19A H -0.9454 0.6993 -0.6268 0.146 Uiso 1 1 calc R . .
C20 C -0.9991(3) 0.6348(6) -0.7044(3) 0.097(2) Uani 1 1 d . . .
H20A H -0.9820 0.6802 -0.7296 0.117 Uiso 1 1 calc R . .
C21 C -1.1694(3) 0.4990(6) -0.9072(3) 0.079(2) Uani 1 1 d . . .
H21A H -1.1848 0.5592 -0.8854 0.095 Uiso 1 1 calc R . .
C22 C -1.1962(3) 0.4835(6) -0.9710(3) 0.079(2) Uani 1 1 d . . .
C23 C -1.2407(3) 0.5579(6) -1.0019(3) 0.090(2) Uani 1 1 d . . .
H23A H -1.2542 0.6260 -0.9819 0.108 Uiso 1 1 calc R . .
C24 C -1.2666(3) 0.5352(6) -1.0626(3) 0.095(3) Uani 1 1 d . . .
H24A H -1.2970 0.5894 -1.0819 0.114 Uiso 1 1 calc R . .
C25 C -1.2054(2) 0.3703(6) -1.0644(3) 0.087(2) Uani 1 1 d . . .
H25A H -1.1915 0.3056 -1.0857 0.104 Uiso 1 1 calc R . .
C26 C -1.1778(2) 0.3865(7) -1.0042(3) 0.084(2) Uani 1 1 d . . .
H26A H -1.1469 0.3327 -0.9859 0.100 Uiso 1 1 calc R . .
C27 C -1.3923(2) 1.3166(5) -0.5672(3) 0.079(2) Uani 1 1 d . . .
H27A H -1.3810 1.3689 -0.5322 0.095 Uiso 1 1 calc R . .
C28 C -1.3531(3) 1.2603(5) -0.5926(3) 0.083(2) Uani 1 1 d . . .
H28A H -1.3156 1.2789 -0.5748 0.100 Uiso 1 1 calc R . .
C29 C -1.4214(3) 1.1616(6) -0.6660(3) 0.083(2) Uani 1 1 d . . .
H29A H -1.4316 1.1087 -0.7009 0.099 Uiso 1 1 calc R . .
C30 C -1.4634(3) 1.2115(5) -0.6454(3) 0.078(2) Uani 1 1 d . . .
H30A H -1.5006 1.1915 -0.6645 0.094 Uiso 1 1 calc R . .
C31 C -1.4477(3) 1.2934(5) -0.5945(3) 0.0670(19) Uani 1 1 d . . .
C32 C -1.4906(3) 1.3514(6) -0.5705(3) 0.077(2) Uani 1 1 d . . .
H32A H -1.4802 1.4159 -0.5398 0.093 Uiso 1 1 calc R . .
C34 C -1.6506(2) 1.3694(6) -0.5183(3) 0.0687(17) Uani 1 1 d . . .
C33 C -1.6062(2) 1.3087(5) -0.5396(3) 0.0628(18) Uani 1 1 d . . .
C35 C -1.6904(3) 1.4523(6) -0.5556(3) 0.089(2) Uani 1 1 d . . .
H35A H -1.6886 1.4733 -0.5942 0.107 Uiso 1 1 calc R . .
C36 C -1.7334(3) 1.5042(6) -0.5352(3) 0.102(3) Uani 1 1 d . . .
H36A H -1.7606 1.5591 -0.5604 0.123 Uiso 1 1 calc R . .
C37 C -1.7359(3) 1.4741(6) -0.4768(3) 0.102(3) Uani 1 1 d . . .
H37A H -1.7643 1.5096 -0.4628 0.123 Uiso 1 1 calc R . .
C38 C -1.6968(3) 1.3935(6) -0.4413(3) 0.095(2) Uani 1 1 d . . .
H38A H -1.6984 1.3728 -0.4026 0.114 Uiso 1 1 calc R . .
C39 C -1.6544(3) 1.3408(5) -0.4615(3) 0.081(2) Uani 1 1 d . . .
H39A H -1.6279 1.2848 -0.4361 0.098 Uiso 1 1 calc R . .
C40 C -1.5985(2) 1.1565(5) -0.5341(3) 0.0621(18) Uani 1 1 d . . .
C41 C -1.6404(3) 1.0751(5) -0.5759(3) 0.073(2) Uani 1 1 d . . .
C42 C -1.6709(3) 1.1266(7) -0.6299(3) 0.097(2) Uani 1 1 d U . .
H42A H -1.6641 1.2155 -0.6398 0.116 Uiso 1 1 calc R . .
C43 C -1.7121(3) 1.0510(7) -0.6711(4) 0.134(3) Uani 1 1 d U . .
H43A H -1.7320 1.0871 -0.7083 0.161 Uiso 1 1 calc R . .
C44 C -1.7219(3) 0.9231(8) -0.6546(4) 0.144(4) Uani 1 1 d . . .
H44A H -1.7497 0.8726 -0.6814 0.173 Uiso 1 1 calc R . .
C45 C -1.6937(3) 0.8643(8) -0.6017(4) 0.134(3) Uani 1 1 d U . .
H45A H -1.7017 0.7760 -0.5923 0.161 Uiso 1 1 calc R . .
C46 C -1.6515(3) 0.9420(6) -0.5611(3) 0.100(2) Uani 1 1 d . . .
H46A H -1.6312 0.9043 -0.5245 0.120 Uiso 1 1 calc R . .
C47 C -1.4886(2) 1.1211(6) -0.4121(3) 0.075(2) Uani 1 1 d . . .
H47A H -1.4912 1.0265 -0.4122 0.090 Uiso 1 1 calc R . .
C48 C -1.4457(2) 1.1822(5) -0.3640(3) 0.0647(18) Uani 1 1 d . . .
C49 C -1.4166(2) 1.1054(6) -0.3153(3) 0.079(2) Uani 1 1 d . . .
H49A H -1.4248 1.0134 -0.3134 0.095 Uiso 1 1 calc R . .
C50 C -1.3752(2) 1.1640(6) -0.2692(3) 0.073(2) Uani 1 1 d . . .
H50A H -1.3560 1.1098 -0.2369 0.087 Uiso 1 1 calc R . .
C51 C -1.3901(2) 1.3686(6) -0.3177(3) 0.073(2) Uani 1 1 d . . .
H51A H -1.3811 1.4601 -0.3195 0.088 Uiso 1 1 calc R . .
C52 C -1.4315(3) 1.3164(6) -0.3646(3) 0.081(2) Uani 1 1 d . . .
H52A H -1.4499 1.3719 -0.3967 0.097 Uiso 1 1 calc R . .
S1 S -1.20942(9) 1.55741(19) -0.66333(10) 0.1231(8) Uani 1 1 d U . .
C53 C -1.2415(3) 1.4127(6) -0.6666(3) 0.081(2) Uani 1 1 d U . .
N13 N -1.2636(2) 1.3104(4) -0.6696(2) 0.0744(17) Uani 1 1 d . . .
S2 S -1.41298(12) 0.7129(2) -0.71021(11) 0.1653(11) Uani 1 1 d U . .
C54 C -1.3714(3) 0.8414(6) -0.7055(3) 0.099(2) Uani 1 1 d U . .
N14 N -1.3416(2) 0.9299(4) -0.7013(2) 0.0814(17) Uani 1 1 d . . .
N15 N -1.1232(8) 1.4336(15) -0.4822(8) 0.226(7) Uiso 0.50 1 d PDU A 1
C55 C -1.1175(11) 1.5388(15) -0.5075(11) 0.194(5) Uiso 0.50 1 d PDU A 1
C56 C -1.1168(9) 1.6895(14) -0.5214(9) 0.202(7) Uiso 0.50 1 d PDU A 1
H56A H -1.1539 1.7194 -0.5418 0.303 Uiso 0.50 1 calc PR A 1
H56B H -1.0930 1.7052 -0.5467 0.303 Uiso 0.50 1 calc PR A 1
H56C H -1.1029 1.7394 -0.4843 0.303 Uiso 0.50 1 calc PR A 1
N15' N -1.1079(7) 1.4200(14) -0.5104(8) 0.199(6) Uiso 0.50 1 d PDU B 2
C55' C -1.1216(12) 1.5354(15) -0.5019(13) 0.192(5) Uiso 0.50 1 d PDU B 2
C56' C -1.1368(9) 1.6852(15) -0.5056(10) 0.203(7) Uiso 0.50 1 d PDU B 2
H56D H -1.1752 1.6950 -0.5065 0.304 Uiso 0.50 1 calc PR B 2
H56E H -1.1314 1.7235 -0.5417 0.304 Uiso 0.50 1 calc PR B 2
H56F H -1.1135 1.7318 -0.4710 0.304 Uiso 0.50 1 calc PR B 2
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'
S S 0.1246 0.1234 '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
N14 Zn1 N13 179.5(2) . .
N14 Zn1 N6 93.18(18) . 4_576
N13 Zn1 N6 86.59(17) . 4_576
N14 Zn1 N12 91.39(18) . 4_585
N13 Zn1 N12 88.89(17) . 4_585
N6 Zn1 N12 171.02(16) 4_576 4_585
N14 Zn1 N1 90.14(18) . .
N13 Zn1 N1 89.45(18) . .
N6 Zn1 N1 92.17(17) 4_576 .
N12 Zn1 N1 95.54(17) 4_585 .
N14 Zn1 N7 88.33(18) . .
N13 Zn1 N7 92.07(18) . .
N6 Zn1 N7 86.93(17) 4_576 .
N12 Zn1 N7 85.49(16) 4_585 .
N1 Zn1 N7 178.18(17) . .
C5 C1 C2 121.0(6) . .
C5 C1 H1A 119.5 . .
C2 C1 H1A 119.5 . .
C3 N1 C2 114.5(5) . .
C3 N1 Zn1 124.6(4) . .
C2 N1 Zn1 120.9(4) . .
N1 C2 C1 122.9(6) . .
N1 C2 H2A 118.6 . .
C1 C2 H2A 118.6 . .
C6 N2 N3 113.9(5) . .
N1 C3 C4 125.6(6) . .
N1 C3 H3A 117.2 . .
C4 C3 H3A 117.2 . .
C7 N3 N2 111.8(5) . .
C3 C4 C5 118.7(6) . .
C3 C4 H4A 120.7 . .
C5 C4 H4A 120.7 . .
C14 N4 N5 118.0(5) . .
C1 C5 C4 117.3(6) . .
C1 C5 C6 121.8(6) . .
C4 C5 C6 120.8(6) . .
C21 N5 N4 118.8(6) . .
N2 C6 C5 122.0(6) . .
N2 C6 H6A 119.0 . .
C5 C6 H6A 119.0 . .
C25 N6 C24 114.5(5) . .
C25 N6 Zn1 123.7(4) . 4_575
C24 N6 Zn1 121.0(4) . 4_575
C28 N7 C29 116.7(5) . .
C28 N7 Zn1 120.2(4) . .
C29 N7 Zn1 122.2(4) . .
C32 N8 N9 117.5(5) . .
C33 N9 N8 115.6(5) . .
N3 C7 C8 119.2(6) . .
N3 C7 C14 122.8(6) . .
C8 C7 C14 118.0(5) . .
C13 C8 C9 117.3(7) . .
C13 C8 C7 120.9(6) . .
C9 C8 C7 121.8(6) . .
C8 C9 C10 121.4(7) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
C11 C10 C9 119.5(7) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C10 C11 C12 121.2(9) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
C11 C12 C13 120.5(9) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C8 C13 C12 120.1(8) . .
C8 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C40 N10 N11 114.3(4) . .
C47 N11 N10 112.3(5) . .
C51 N12 C50 115.5(5) . .
C51 N12 Zn1 126.4(4) . 4_586
C50 N12 Zn1 117.5(4) . 4_586
N4 C14 C15 120.3(6) . .
N4 C14 C7 121.4(6) . .
C15 C14 C7 118.3(5) . .
C16 C15 C20 118.1(6) . .
C16 C15 C14 119.5(6) . .
C20 C15 C14 122.3(6) . .
C17 C16 C15 119.0(7) . .
C17 C16 H16A 120.5 . .
C15 C16 H16A 120.5 . .
C16 C17 C18 124.7(9) . .
C16 C17 H17A 117.6 . .
C18 C17 H17A 117.6 . .
C17 C18 C19 116.2(8) . .
C17 C18 H18A 121.9 . .
C19 C18 H18A 121.9 . .
C20 C19 C18 120.3(8) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C19 C20 C15 121.5(7) . .
C19 C20 H20A 119.2 . .
C15 C20 H20A 119.2 . .
N5 C21 C22 123.0(6) . .
N5 C21 H21A 118.5 . .
C22 C21 H21A 118.5 . .
C23 C22 C26 115.8(6) . .
C23 C22 C21 123.6(6) . .
C26 C22 C21 120.5(6) . .
C22 C23 C24 121.6(6) . .
C22 C23 H23A 119.2 . .
C24 C23 H23A 119.2 . .
N6 C24 C23 123.3(6) . .
N6 C24 H24A 118.4 . .
C23 C24 H24A 118.4 . .
N6 C25 C26 125.4(6) . .
N6 C25 H25A 117.3 . .
C26 C25 H25A 117.3 . .
C25 C26 C22 119.4(6) . .
C25 C26 H26A 120.3 . .
C22 C26 H26A 120.3 . .
C31 C27 C28 118.9(6) . .
C31 C27 H27A 120.6 . .
C28 C27 H27A 120.6 . .
N7 C28 C27 122.6(6) . .
N7 C28 H28A 118.7 . .
C27 C28 H28A 118.7 . .
N7 C29 C30 125.9(6) . .
N7 C29 H29A 117.1 . .
C30 C29 H29A 117.1 . .
C29 C30 C31 116.4(6) . .
C29 C30 H30A 121.8 . .
C31 C30 H30A 121.8 . .
C27 C31 C30 119.4(6) . .
C27 C31 C32 121.3(6) . .
C30 C31 C32 119.3(6) . .
N8 C32 C31 122.5(6) . .
N8 C32 H32A 118.8 . .
C31 C32 H32A 118.8 . .
C39 C34 C35 118.7(6) . .
C39 C34 C33 120.5(5) . .
C35 C34 C33 120.8(6) . .
N9 C33 C34 118.9(5) . .
N9 C33 C40 123.1(5) . .
C34 C33 C40 117.8(5) . .
C34 C35 C36 119.7(6) . .
C34 C35 H35A 120.1 . .
C36 C35 H35A 120.1 . .
C35 C36 C37 120.2(7) . .
C35 C36 H36A 119.9 . .
C37 C36 H36A 119.9 . .
C38 C37 C36 119.2(7) . .
C38 C37 H37A 120.4 . .
C36 C37 H37A 120.4 . .
C37 C38 C39 120.8(7) . .
C37 C38 H38A 119.6 . .
C39 C38 H38A 119.6 . .
C34 C39 C38 121.4(6) . .
C34 C39 H39A 119.3 . .
C38 C39 H39A 119.3 . .
N10 C40 C41 118.8(5) . .
N10 C40 C33 124.8(5) . .
C41 C40 C33 116.3(5) . .
C42 C41 C46 118.2(6) . .
C42 C41 C40 121.0(5) . .
C46 C41 C40 120.8(6) . .
C41 C42 C43 122.5(7) . .
C41 C42 H42A 118.7 . .
C43 C42 H42A 118.7 . .
C44 C43 C42 117.2(8) . .
C44 C43 H43A 121.4 . .
C42 C43 H43A 121.4 . .
C45 C44 C43 124.1(8) . .
C45 C44 H44A 118.0 . .
C43 C44 H44A 118.0 . .
C44 C45 C46 117.7(8) . .
C44 C45 H45A 121.2 . .
C46 C45 H45A 121.2 . .
C41 C46 C45 120.3(7) . .
C41 C46 H46A 119.8 . .
C45 C46 H46A 119.8 . .
N11 C47 C48 125.9(6) . .
N11 C47 H47A 117.0 . .
C48 C47 H47A 117.0 . .
C52 C48 C49 117.3(6) . .
C52 C48 C47 122.3(6) . .
C49 C48 C47 120.4(5) . .
C48 C49 C50 120.4(5) . .
C48 C49 H49A 119.8 . .
C50 C49 H49A 119.8 . .
N12 C50 C49 122.5(5) . .
N12 C50 H50A 118.8 . .
C49 C50 H50A 118.8 . .
N12 C51 C52 124.6(5) . .
N12 C51 H51A 117.7 . .
C52 C51 H51A 117.7 . .
C51 C52 C48 119.7(6) . .
C51 C52 H52A 120.2 . .
C48 C52 H52A 120.2 . .
N13 C53 S1 178.8(7) . .
C53 N13 Zn1 173.1(5) . .
N14 C54 S2 178.7(7) . .
C54 N14 Zn1 164.6(5) . .
N15 C55 C56 160(3) . .
N15' C55' C56' 167(3) . .
C55' C56' H56D 109.5 . .
C55' C56' H56E 109.5 . .
H56D C56' H56E 109.5 . .
C55' C56' H56F 109.5 . .
H56D C56' H56F 109.5 . .
H56E C56' H56F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N14 2.072(5) .
Zn1 N13 2.108(5) .
Zn1 N6 2.210(5) 4_576
Zn1 N12 2.216(4) 4_585
Zn1 N1 2.221(5) .
Zn1 N7 2.232(5) .
C1 C5 1.348(8) .
C1 C2 1.377(8) .
C1 H1A 0.9300 .
N1 C3 1.330(7) .
N1 C2 1.356(6) .
C2 H2A 0.9300 .
N2 C6 1.254(6) .
N2 N3 1.411(6) .
C3 C4 1.366(8) .
C3 H3A 0.9300 .
N3 C7 1.286(7) .
C4 C5 1.379(7) .
C4 H4A 0.9300 .
N4 C14 1.278(7) .
N4 N5 1.378(6) .
C5 C6 1.441(8) .
N5 C21 1.256(7) .
C6 H6A 0.9300 .
N6 C25 1.328(7) .
N6 C24 1.336(7) .
N6 Zn1 2.210(5) 4_575
N7 C28 1.314(7) .
N7 C29 1.330(7) .
N8 C32 1.257(7) .
N8 N9 1.399(6) .
N9 C33 1.274(6) .
C7 C8 1.473(8) .
C7 C14 1.513(8) .
C8 C13 1.355(9) .
C8 C9 1.387(8) .
C9 C10 1.413(9) .
C9 H9A 0.9300 .
C10 C11 1.307(10) .
C10 H10A 0.9300 .
C11 C12 1.347(10) .
C11 H11A 0.9300 .
C12 C13 1.419(10) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
N10 C40 1.278(6) .
N10 N11 1.391(6) .
N11 C47 1.263(6) .
N12 C51 1.340(6) .
N12 C50 1.353(6) .
N12 Zn1 2.216(4) 4_586
C14 C15 1.475(8) .
C15 C16 1.390(9) .
C15 C20 1.403(8) .
C16 C17 1.367(9) .
C16 H16A 0.9300 .
C17 C18 1.372(10) .
C17 H17A 0.9300 .
C18 C19 1.414(10) .
C18 H18A 0.9300 .
C19 C20 1.377(9) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.441(8) .
C21 H21A 0.9300 .
C22 C23 1.352(8) .
C22 C26 1.383(8) .
C23 C24 1.382(8) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.374(7) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C31 1.367(7) .
C27 C28 1.396(8) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.365(7) .
C29 H29A 0.9300 .
C30 C31 1.385(7) .
C30 H30A 0.9300 .
C31 C32 1.461(8) .
C32 H32A 0.9300 .
C34 C39 1.373(7) .
C34 C35 1.380(7) .
C34 C33 1.466(7) .
C33 C40 1.507(7) .
C35 C36 1.392(8) .
C35 H35A 0.9300 .
C36 C37 1.399(9) .
C36 H36A 0.9300 .
C37 C38 1.339(8) .
C37 H37A 0.9300 .
C38 C39 1.379(8) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 C41 1.444(7) .
C41 C42 1.359(8) .
C41 C46 1.399(7) .
C42 C43 1.399(9) .
C42 H42A 0.9300 .
C43 C44 1.355(10) .
C43 H43A 0.9300 .
C44 C45 1.353(10) .
C44 H44A 0.9300 .
C45 C46 1.415(9) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C48 1.437(7) .
C47 H47A 0.9300 .
C48 C52 1.365(7) .
C48 C49 1.376(7) .
C49 C50 1.380(7) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 C52 1.365(7) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
S1 C53 1.623(6) .
C53 N13 1.140(6) .
S2 C54 1.621(7) .
C54 N14 1.131(7) .
N15 C55 1.215(16) .
C55 C56 1.515(14) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
N15' C55' 1.216(15) .
C55' C56' 1.515(15) .
C56' H56D 0.9600 .
C56' H56E 0.9600 .
C56' H56F 0.9600 .
