#------------------------------------------------------------------------------
#$Date: 2017-10-04 22:51:50 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229275.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_7229275
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Kumar, Abhinav'
'Li, Baohong'
'Prasad, Rajendra'
'Batten, Stuart R.'
'Wu, Jian'
'Jin, Juncheng'
'He, Yongxiang'
_publ_section_title
;
 A 3D luminescent Zn(II) MOF for the detection of high explosives and the
 degradation of organic dyes: an experimental and computational study
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01341H
_journal_year                    2017
_chemical_formula_sum            'C17.89 H21.07 N2.3 O6.5 Zn'
_chemical_formula_weight         437.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.444(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9954(14)
_cell_length_b                   16.749(2)
_cell_length_c                   15.358(2)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.53
_cell_measurement_theta_min      2.86
_cell_volume                     2452.9(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       APEX
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.1414
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22190
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 2162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         11040
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0692P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1680
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                6571
_reflns_number_total             11040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01341h2.cif
_cod_data_source_block           Zn
_cod_original_cell_volume        2452.8(6)
_cod_original_formula_sum        'C17.89 H21.07 N2.30 O6.50 Zn'
_cod_database_code               7229275
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.27623(10) 0.23473(6) -0.00757(6) 0.0342(3) Uani 1 1 d . . . . .
Zn2 Zn 0.01299(10) 0.28506(5) 0.16827(6) 0.0322(3) Uani 1 1 d . . . . .
O1 O -0.0822(6) 0.2948(4) 0.0172(4) 0.0381(14) Uani 1 1 d . . . . .
O2 O 0.0030(8) 0.3981(4) 0.1022(5) 0.0537(19) Uani 1 1 d . . . . .
O3 O 0.1673(7) 0.6330(4) -0.0390(4) 0.0438(16) Uani 1 1 d . . . . .
O4 O 0.0106(8) 0.6671(4) -0.1731(4) 0.0495(19) Uani 1 1 d . . . . .
O5 O -0.8110(6) 0.3074(4) -0.7163(4) 0.0429(16) Uani 1 1 d . . . . .
O6 O -0.7786(7) 0.2735(5) -0.8457(4) 0.056(2) Uani 1 1 d . . . . .
O7 O -0.3087(6) 0.2682(4) -0.8852(4) 0.0420(16) Uani 1 1 d . . . . .
O8 O -0.1265(6) 0.3114(4) -0.7697(4) 0.0416(16) Uani 1 1 d . . . . .
C1 C -0.0452(10) 0.3684(6) 0.0256(6) 0.039(2) Uani 1 1 d . . . . .
C2 C -0.0546(9) 0.4152(5) -0.0584(5) 0.033(2) Uani 1 1 d . . . . .
C3 C -0.1145(10) 0.3852(5) -0.1455(6) 0.038(2) Uani 1 1 d . . . . .
H3 H -0.1524 0.3341 -0.1533 0.046 Uiso 1 1 calc R U . . .
C4 C -0.1178(9) 0.4319(6) -0.2212(6) 0.036(2) Uani 1 1 d . . . . .
C5 C -0.0593(10) 0.5079(5) -0.2074(6) 0.039(2) Uani 1 1 d . . . . .
H5 H -0.0621 0.5394 -0.2578 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0029(9) 0.5378(5) -0.1212(6) 0.0300(19) Uani 1 1 d . . . . .
C7 C 0.0099(10) 0.4910(5) -0.0466(6) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.0573 0.5092 0.0117 0.045 Uiso 1 1 calc R U . . .
C8 C 0.0638(10) 0.6200(6) -0.1103(6) 0.040(2) Uani 1 1 d . . . . .
C9 C -0.1807(10) 0.4018(6) -0.3170(6) 0.039(2) Uani 1 1 d . . . . .
C10 C -0.2990(11) 0.3550(6) -0.3411(6) 0.051(3) Uani 1 1 d . . . . .
H10 H -0.3388 0.3392 -0.2964 0.061 Uiso 1 1 calc R U . . .
C11 C -0.3609(11) 0.3305(7) -0.4312(6) 0.052(3) Uani 1 1 d . . . . .
H11 H -0.4396 0.2977 -0.4455 0.063 Uiso 1 1 calc R U . . .
C12 C -0.3044(11) 0.3554(6) -0.4999(6) 0.046(2) Uani 1 1 d . . . . .
C13 C -0.1841(10) 0.4023(6) -0.4750(6) 0.044(2) Uani 1 1 d . . . . .
H13 H -0.1440 0.4190 -0.5193 0.053 Uiso 1 1 calc R U . . .
C14 C -0.1241(11) 0.4243(6) -0.3860(6) 0.046(2) Uani 1 1 d . . . . .
H14 H -0.0431 0.4552 -0.3710 0.055 Uiso 1 1 calc R U . . .
C15 C -0.3680(10) 0.3345(5) -0.5960(6) 0.039(2) Uani 1 1 d . . . . .
C16 C -0.5147(10) 0.3238(6) -0.6323(6) 0.039(2) Uani 1 1 d . . . . .
H16 H -0.5718 0.3307 -0.5950 0.046 Uiso 1 1 calc R U . . .
C17 C -0.5745(9) 0.3030(5) -0.7243(6) 0.039(2) Uani 1 1 d . . . . .
C18 C -0.4889(9) 0.2927(6) -0.7803(6) 0.041(2) Uani 1 1 d . . . . .
H18 H -0.5279 0.2779 -0.8411 0.049 Uiso 1 1 calc R U . . .
C19 C -0.3461(9) 0.3046(5) -0.7454(6) 0.036(2) Uani 1 1 d . . . . .
C20 C -0.2888(10) 0.3244(6) -0.6538(6) 0.040(2) Uani 1 1 d . . . . .
H20 H -0.1922 0.3310 -0.6309 0.048 Uiso 1 1 calc R U . . .
C21 C -0.7302(10) 0.2950(6) -0.7633(6) 0.044(2) Uani 1 1 d . . . . .
C22 C -0.2542(9) 0.2944(6) -0.8055(6) 0.037(2) Uani 1 1 d . . . . .
O9 O -0.4705(8) 0.1748(5) -0.0327(5) 0.062(2) Uani 1 1 d . . . . .
C23 C -0.4939(15) 0.1418(9) 0.0349(12) 0.086(5) Uani 1 1 d . . . . .
H23 H -0.4170 0.1266 0.0833 0.103 Uiso 1 1 calc R U . . .
N1 N -0.6262(17) 0.1267(10) 0.0422(12) 0.129(6) Uani 1 1 d . . . . .
C24 C -0.7450(17) 0.1584(15) -0.0348(14) 0.159(10) Uani 1 1 d . . . . .
H24A H -0.7114 0.2006 -0.0651 0.239 Uiso 1 1 calc R U . . .
H24B H -0.8171 0.1787 -0.0113 0.239 Uiso 1 1 calc R U . . .
H24C H -0.7825 0.1163 -0.0775 0.239 Uiso 1 1 calc R U . . .
C25 C -0.644(2) 0.0852(13) 0.1257(16) 0.159(10) Uani 1 1 d . . . . .
H25A H -0.6869 0.1210 0.1580 0.239 Uiso 1 1 calc R U . . .
H25B H -0.5533 0.0694 0.1650 0.239 Uiso 1 1 calc R U . . .
H25C H -0.7016 0.0388 0.1072 0.239 Uiso 1 1 calc R U . . .
O10 O -0.2742(8) 0.1989(4) -0.1390(4) 0.0492(18) Uani 1 1 d D . . . .
C26 C -0.2810(14) 0.1265(6) -0.1566(7) 0.064(3) Uani 1 1 d D . . . .
H26 H -0.3073 0.0927 -0.1165 0.077 Uiso 1 1 calc R U . . .
N2 N -0.2546(13) 0.0939(6) -0.2260(7) 0.077(3) Uani 1 1 d D . . . .
C27 C -0.224(3) 0.1439(11) -0.2957(13) 0.204(15) Uani 1 1 d D . . . .
H27A H -0.1526 0.1187 -0.3167 0.305 Uiso 1 1 calc R U . . .
H27B H -0.1905 0.1951 -0.2701 0.305 Uiso 1 1 calc R U . . .
H27C H -0.3071 0.1507 -0.3461 0.305 Uiso 1 1 calc R U . . .
C28 C -0.2684(19) 0.0099(8) -0.2456(12) 0.110(6) Uani 1 1 d D . . . .
H28A H -0.3519 0.0006 -0.2953 0.165 Uiso 1 1 calc R U . . .
H28B H -0.2742 -0.0184 -0.1926 0.165 Uiso 1 1 calc R U . . .
H28C H -0.1882 -0.0084 -0.2621 0.165 Uiso 1 1 calc R U . . .
O11 O -0.3841(8) 0.3368(4) -0.0651(5) 0.0589(19) Uani 1 1 d D U . . .
H11A H -0.4483 0.3505 -0.0420 0.088 Uiso 0.414(4) 1 d DR U P A 3
H11B H -0.4156 0.3487 -0.1213 0.088 Uiso 0.414(4) 1 d DR U P A 3
C35 C -0.507(2) 0.3297(18) -0.122(2) 0.074(5) Uani 0.389(4) 1 d D U P B 1
H35 H -0.5259 0.2837 -0.1580 0.088 Uiso 0.389(4) 1 calc R U P B 1
N5 N -0.606(2) 0.3829(16) -0.1342(19) 0.087(6) Uani 0.389(4) 1 d D U P B 1
C36 C -0.635(4) 0.426(2) -0.056(2) 0.101(8) Uani 0.389(4) 1 d D U P B 1
H36A H -0.7118 0.4624 -0.0789 0.151 Uiso 0.389(4) 1 calc R U P B 1
H36B H -0.6590 0.3879 -0.0162 0.151 Uiso 0.389(4) 1 calc R U P B 1
H36C H -0.5532 0.4552 -0.0223 0.151 Uiso 0.389(4) 1 calc R U P B 1
C37 C -0.748(3) 0.358(2) -0.192(3) 0.110(9) Uani 0.389(4) 1 d D U P B 1
H37A H -0.8127 0.4014 -0.1960 0.165 Uiso 0.389(4) 1 calc R U P B 1
H37B H -0.7445 0.3444 -0.2518 0.165 Uiso 0.389(4) 1 calc R U P B 1
H37C H -0.7784 0.3126 -0.1647 0.165 Uiso 0.389(4) 1 calc R U P B 1
C35B C -0.490(3) 0.364(3) -0.050(4) 0.074(6) Uani 0.197(4) 1 d D U P B 2
H35B H -0.4732 0.3918 0.0051 0.089 Uiso 0.197(4) 1 calc R U P B 2
N5B N -0.620(4) 0.359(3) -0.098(4) 0.085(6) Uani 0.197(4) 1 d D U P B 2
C36B C -0.677(7) 0.303(4) -0.175(4) 0.098(9) Uani 0.197(4) 1 d D U P B 2
H36D H -0.7765 0.3106 -0.2002 0.147 Uiso 0.197(4) 1 calc R U P B 2
H36E H -0.6325 0.3121 -0.2214 0.147 Uiso 0.197(4) 1 calc R U P B 2
H36F H -0.6593 0.2489 -0.1531 0.147 Uiso 0.197(4) 1 calc R U P B 2
C37B C -0.712(6) 0.428(3) -0.109(5) 0.091(10) Uani 0.197(4) 1 d D U P B 2
H37D H -0.8044 0.4144 -0.1465 0.137 Uiso 0.197(4) 1 calc R U P B 2
H37E H -0.7166 0.4455 -0.0500 0.137 Uiso 0.197(4) 1 calc R U P B 2
H37F H -0.6760 0.4711 -0.1370 0.137 Uiso 0.197(4) 1 calc R U P B 2
O12 O -0.049(2) 0.5009(12) -0.6488(14) 0.197(7) Uani 1 1 d D U . . .
C29 C -0.125(3) 0.4942(16) -0.7289(18) 0.174(8) Uani 1 1 d D U . . .
H29 H -0.0861 0.4685 -0.7693 0.209 Uiso 1 1 calc R U . . .
N3 N -0.254(2) 0.5200(13) -0.7622(17) 0.180(7) Uani 1 1 d D U . . .
C30 C -0.355(3) 0.5393(19) -0.710(2) 0.227(11) Uani 1 1 d D U . . .
H30A H -0.4424 0.5569 -0.7516 0.340 Uiso 1 1 calc R U . . .
H30B H -0.3709 0.4925 -0.6783 0.340 Uiso 1 1 calc R U . . .
H30C H -0.3167 0.5809 -0.6666 0.340 Uiso 1 1 calc R U . . .
C31 C -0.341(3) 0.4910(14) -0.8502(17) 0.201(11) Uani 1 1 d D U . . .
H31A H -0.4321 0.5155 -0.8646 0.302 Uiso 1 1 calc R U . . .
H31B H -0.2983 0.5042 -0.8965 0.302 Uiso 1 1 calc R U . . .
H31C H -0.3510 0.4341 -0.8476 0.302 Uiso 1 1 calc R U . . .
O13 O -0.427(5) 0.654(3) -0.560(3) 0.454(19) Uani 1 1 d D U . . .
C32 C -0.370(5) 0.630(5) -0.480(3) 0.458(19) Uani 1 1 d D U . . .
H32 H -0.2758 0.6426 -0.4534 0.550 Uiso 1 1 calc R U . . .
N4 N -0.434(6) 0.590(3) -0.433(3) 0.460(19) Uani 1 1 d D U . . .
C33 C -0.557(6) 0.536(4) -0.460(4) 0.47(2) Uani 1 1 d D U . . .
H33A H -0.5765 0.5167 -0.4064 0.712 Uiso 1 1 calc R U . . .
H33B H -0.6368 0.5650 -0.4972 0.712 Uiso 1 1 calc R U . . .
H33C H -0.5368 0.4923 -0.4941 0.712 Uiso 1 1 calc R U . . .
C34 C -0.408(6) 0.605(4) -0.336(3) 0.48(2) Uani 1 1 d D U . . .
H34A H -0.4650 0.5698 -0.3130 0.726 Uiso 1 1 calc R U . . .
H34B H -0.3109 0.5955 -0.3047 0.726 Uiso 1 1 calc R U . . .
H34C H -0.4310 0.6594 -0.3270 0.726 Uiso 1 1 calc R U . . .
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'
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'
N N 0.0061 0.0033 '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
O3 Zn1 O11 175.3(3) 2_545 .
O3 Zn1 O7 96.9(2) 2_545 1_556
O11 Zn1 O7 87.8(3) . 1_556
O3 Zn1 O10 86.6(3) 2_545 .
O11 Zn1 O10 88.8(3) . .
O7 Zn1 O10 171.9(3) 1_556 .
O3 Zn1 O1 88.3(3) 2_545 .
O11 Zn1 O1 90.9(3) . .
O7 Zn1 O1 95.3(2) 1_556 .
O10 Zn1 O1 92.1(3) . .
O3 Zn1 O9 91.8(3) 2_545 .
O11 Zn1 O9 89.0(3) . .
O7 Zn1 O9 84.8(3) 1_556 .
O10 Zn1 O9 87.8(3) . .
O1 Zn1 O9 179.9(3) . .
O8 Zn2 O4 95.5(3) 1_556 2_545
O8 Zn2 O5 95.0(2) 1_556 1_656
O4 Zn2 O5 102.8(3) 2_545 1_656
O8 Zn2 O2 95.3(3) 1_556 .
O4 Zn2 O2 155.1(3) 2_545 .
O5 Zn2 O2 98.6(3) 1_656 .
O8 Zn2 O6 156.0(2) 1_556 1_656
O4 Zn2 O6 92.5(3) 2_545 1_656
O5 Zn2 O6 61.2(2) 1_656 1_656
O2 Zn2 O6 86.6(3) . 1_656
O8 Zn2 O1 110.1(2) 1_556 .
O4 Zn2 O1 95.3(2) 2_545 .
O5 Zn2 O1 147.4(2) 1_656 .
O2 Zn2 O1 59.8(2) . .
O6 Zn2 O1 91.5(2) 1_656 .
O8 Zn2 C21 125.3(3) 1_556 1_656
O4 Zn2 C21 99.8(3) 2_545 1_656
O5 Zn2 C21 30.4(3) 1_656 1_656
O2 Zn2 C21 92.1(3) . 1_656
O6 Zn2 C21 30.8(3) 1_656 1_656
O1 Zn2 C21 120.1(3) . 1_656
O8 Zn2 C1 106.6(3) 1_556 .
O4 Zn2 C1 125.7(3) 2_545 .
O5 Zn2 C1 123.2(3) 1_656 .
O2 Zn2 C1 29.4(3) . .
O6 Zn2 C1 86.6(3) 1_656 .
O1 Zn2 C1 30.6(3) . .
C21 Zn2 C1 105.8(3) 1_656 .
C1 O1 Zn1 134.2(6) . .
C1 O1 Zn2 86.9(5) . .
Zn1 O1 Zn2 103.6(3) . .
C1 O2 Zn2 92.6(6) . .
C8 O3 Zn1 130.8(6) . 2
C8 O4 Zn2 129.2(6) . 2
C21 O5 Zn2 90.3(5) . 1_454
C21 O6 Zn2 88.0(6) . 1_454
C22 O7 Zn1 146.5(6) . 1_554
C22 O8 Zn2 120.8(6) . 1_554
O2 C1 O1 120.1(8) . .
O2 C1 C2 121.2(8) . .
O1 C1 C2 118.6(8) . .
O2 C1 Zn2 58.1(5) . .
O1 C1 Zn2 62.5(4) . .
C2 C1 Zn2 170.3(7) . .
C3 C2 C7 119.9(8) . .
C3 C2 C1 122.8(8) . .
C7 C2 C1 117.1(7) . .
C2 C3 C4 119.9(8) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 118.8(8) . .
C5 C4 C9 119.3(8) . .
C3 C4 C9 121.9(8) . .
C6 C5 C4 121.9(8) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C7 C6 C5 119.3(8) . .
C7 C6 C8 121.0(8) . .
C5 C6 C8 119.7(8) . .
C6 C7 C2 120.0(8) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O4 C8 O3 127.4(9) . .
O4 C8 C6 115.8(8) . .
O3 C8 C6 116.8(8) . .
C10 C9 C14 117.5(8) . .
C10 C9 C4 122.0(9) . .
C14 C9 C4 120.5(8) . .
C9 C10 C11 121.7(9) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C12 120.0(9) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 118.1(9) . .
C13 C12 C15 119.4(9) . .
C11 C12 C15 122.5(9) . .
C14 C13 C12 120.7(9) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C9 122.0(9) . .
C13 C14 H14 119.0 . .
C9 C14 H14 119.0 . .
C20 C15 C16 117.5(8) . .
C20 C15 C12 121.6(9) . .
C16 C15 C12 120.9(9) . .
C17 C16 C15 120.4(9) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C18 C17 C16 119.8(8) . .
C18 C17 C21 119.9(8) . .
C16 C17 C21 120.2(9) . .
C19 C18 C17 119.7(8) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 119.5(8) . .
C18 C19 C22 119.9(8) . .
C20 C19 C22 120.6(8) . .
C15 C20 C19 122.9(8) . .
C15 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
O5 C21 O6 120.4(8) . .
O5 C21 C17 121.8(8) . .
O6 C21 C17 117.8(9) . .
O5 C21 Zn2 59.3(5) . 1_454
O6 C21 Zn2 61.2(5) . 1_454
C17 C21 Zn2 178.0(7) . 1_454
O7 C22 O8 126.0(8) . .
O7 C22 C19 118.3(7) . .
O8 C22 C19 115.7(7) . .
C23 O9 Zn1 116.4(8) . .
O9 C23 N1 124.5(16) . .
O9 C23 H23 117.8 . .
N1 C23 H23 117.8 . .
C23 N1 C24 114.9(17) . .
C23 N1 C25 120.5(19) . .
C24 N1 C25 124.5(16) . .
N1 C24 H24A 109.5 . .
N1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 H25A 109.5 . .
N1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 O10 Zn1 118.1(7) . .
O10 C26 N2 125.5(11) . .
O10 C26 H26 117.2 . .
N2 C26 H26 117.2 . .
C26 N2 C28 123.8(12) . .
C26 N2 C27 120.1(11) . .
C28 N2 C27 115.8(12) . .
N2 C27 H27A 109.5 . .
N2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N2 C28 H28A 109.5 . .
N2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C35B O11 Zn1 126(3) . .
C35 O11 Zn1 119.0(14) . .
Zn1 O11 H11A 113.9 . .
Zn1 O11 H11B 128.0 . .
H11A O11 H11B 105.3 . .
O11 C35 N5 124(2) . .
O11 C35 H35 117.9 . .
N5 C35 H35 117.9 . .
C35 N5 C37 116(2) . .
C35 N5 C36 123(2) . .
C37 N5 C36 103(2) . .
N5 C36 H36A 109.5 . .
N5 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N5 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N5 C37 H37A 109.5 . .
N5 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N5 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O11 C35B N5B 130(4) . .
O11 C35B H35B 115.2 . .
N5B C35B H35B 115.2 . .
C35B N5B C37B 121(3) . .
C35B N5B C36B 125(3) . .
C37B N5B C36B 110(3) . .
N5B C36B H36D 109.5 . .
N5B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
N5B C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
N5B C37B H37D 109.5 . .
N5B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
N5B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
O12 C29 N3 126(3) . .
O12 C29 H29 116.8 . .
N3 C29 H29 116.8 . .
C29 N3 C31 120(2) . .
C29 N3 C30 127(2) . .
C31 N3 C30 105(2) . .
N3 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N3 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O13 C32 N4 124(4) . .
O13 C32 H32 118.1 . .
N4 C32 H32 118.1 . .
C32 N4 C34 122(4) . .
C32 N4 C33 132(3) . .
C34 N4 C33 106(3) . .
N4 C33 H33A 109.5 . .
N4 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N4 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N4 C34 H34A 109.5 . .
N4 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N4 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.034(6) 2_545
Zn1 O11 2.072(7) .
Zn1 O7 2.078(6) 1_556
Zn1 O10 2.111(6) .
Zn1 O1 2.115(6) .
Zn1 O9 2.116(8) .
Zn2 O8 1.960(6) 1_556
Zn2 O4 1.993(7) 2_545
Zn2 O5 2.123(6) 1_656
Zn2 O2 2.137(7) .
Zn2 O6 2.166(7) 1_656
Zn2 O1 2.234(6) .
Zn2 C21 2.470(9) 1_656
Zn2 C1 2.515(9) .
O1 C1 1.282(11) .
O2 C1 1.234(11) .
O3 C8 1.279(10) .
O3 Zn1 2.034(6) 2
O4 C8 1.237(11) .
O4 Zn2 1.993(6) 2
O5 C21 1.251(11) .
O5 Zn2 2.123(6) 1_454
O6 C21 1.264(10) .
O6 Zn2 2.166(7) 1_454
O7 C22 1.259(10) .
O7 Zn1 2.077(6) 1_554
O8 C22 1.262(10) .
O8 Zn2 1.960(6) 1_554
C1 C2 1.488(12) .
C2 C3 1.385(11) .
C2 C7 1.410(12) .
C3 C4 1.393(12) .
C3 H3 0.9300 .
C4 C5 1.390(13) .
C4 C9 1.502(12) .
C5 C6 1.376(12) .
C5 H5 0.9300 .
C6 C7 1.372(12) .
C6 C8 1.495(12) .
C7 H7 0.9300 .
C9 C10 1.374(13) .
C9 C14 1.394(13) .
C10 C11 1.397(13) .
C10 H10 0.9300 .
C11 C12 1.401(13) .
C11 H11 0.9300 .
C12 C13 1.391(13) .
C12 C15 1.464(12) .
C13 C14 1.368(12) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.365(13) .
C15 C16 1.414(13) .
C16 C17 1.403(12) .
C16 H16 0.9300 .
C17 C18 1.394(12) .
C17 C21 1.497(12) .
C18 C19 1.381(12) .
C18 H18 0.9300 .
C19 C20 1.389(11) .
C19 C22 1.495(12) .
C20 H20 0.9300 .
C21 Zn2 2.470(9) 1_454
O9 C23 1.258(18) .
C23 N1 1.384(19) .
C23 H23 0.9300 .
N1 C24 1.50(2) .
N1 C25 1.51(2) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O10 C26 1.241(11) .
C26 N2 1.294(13) .
C26 H26 0.9300 .
N2 C28 1.435(14) .
N2 C27 1.464(18) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O11 C35B 1.24(2) .
O11 C35 1.28(2) .
O11 H11A 0.8531 .
O11 H11B 0.8484 .
C35 N5 1.31(2) .
C35 H35 0.9300 .
N5 C37 1.49(2) .
N5 C36 1.51(3) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C35B N5B 1.30(2) .
C35B H35B 0.9300 .
N5B C37B 1.45(3) .
N5B C36B 1.49(3) .
C36B H36D 0.9600 .
C36B H36E 0.9600 .
C36B H36F 0.9600 .
C37B H37D 0.9600 .
C37B H37E 0.9600 .
C37B H37F 0.9600 .
O12 C29 1.240(19) .
C29 N3 1.31(2) .
C29 H29 0.9300 .
N3 C31 1.46(2) .
N3 C30 1.50(2) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
O13 C32 1.25(2) .
C32 N4 1.29(2) .
C32 H32 0.9300 .
N4 C34 1.45(3) .
N4 C33 1.48(3) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
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
Zn2 O2 C1 O1 8.1(10) .
Zn2 O2 C1 C2 -168.7(8) .
Zn1 O1 C1 O2 98.2(10) .
Zn2 O1 C1 O2 -7.7(9) .
Zn1 O1 C1 C2 -85.0(11) .
Zn2 O1 C1 C2 169.1(8) .
Zn1 O1 C1 Zn2 105.9(7) .
O2 C1 C2 C3 -176.6(10) .
O1 C1 C2 C3 6.6(14) .
O2 C1 C2 C7 7.9(14) .
O1 C1 C2 C7 -168.9(8) .
C7 C2 C3 C4 -3.6(14) .
C1 C2 C3 C4 -179.0(9) .
C2 C3 C4 C5 0.6(14) .
C2 C3 C4 C9 179.6(9) .
C3 C4 C5 C6 0.7(15) .
C9 C4 C5 C6 -178.4(9) .
C4 C5 C6 C7 1.3(15) .
C4 C5 C6 C8 -179.8(9) .
C5 C6 C7 C2 -4.3(14) .
C8 C6 C7 C2 176.7(9) .
C3 C2 C7 C6 5.6(14) .
C1 C2 C7 C6 -178.8(9) .
Zn2 O4 C8 O3 -34.1(15) 2
Zn2 O4 C8 C6 148.3(7) 2
Zn1 O3 C8 O4 5.8(15) 2
Zn1 O3 C8 C6 -176.7(6) 2
C7 C6 C8 O4 -154.1(9) .
C5 C6 C8 O4 27.0(13) .
C7 C6 C8 O3 28.0(13) .
C5 C6 C8 O3 -150.9(9) .
C5 C4 C9 C10 -143.4(10) .
C3 C4 C9 C10 37.6(15) .
C5 C4 C9 C14 33.3(14) .
C3 C4 C9 C14 -145.7(10) .
C14 C9 C10 C11 0.0(16) .
C4 C9 C10 C11 176.8(10) .
C9 C10 C11 C12 -1.6(18) .
C10 C11 C12 C13 1.9(17) .
C10 C11 C12 C15 -177.3(10) .
C11 C12 C13 C14 -0.8(16) .
C15 C12 C13 C14 178.5(10) .
C12 C13 C14 C9 -0.8(17) .
C10 C9 C14 C13 1.2(16) .
C4 C9 C14 C13 -175.7(10) .
C13 C12 C15 C20 32.0(14) .
C11 C12 C15 C20 -148.8(11) .
C13 C12 C15 C16 -148.3(10) .
C11 C12 C15 C16 31.0(15) .
C20 C15 C16 C17 0.5(14) .
C12 C15 C16 C17 -179.3(9) .
C15 C16 C17 C18 0.0(14) .
C15 C16 C17 C21 -177.6(9) .
C16 C17 C18 C19 -1.3(15) .
C21 C17 C18 C19 176.4(9) .
C17 C18 C19 C20 2.0(14) .
C17 C18 C19 C22 -179.5(9) .
C16 C15 C20 C19 0.3(15) .
C12 C15 C20 C19 -180.0(9) .
C18 C19 C20 C15 -1.5(15) .
C22 C19 C20 C15 180.0(9) .
Zn2 O5 C21 O6 -3.3(10) 1_454
Zn2 O5 C21 C17 178.1(8) 1_454
Zn2 O6 C21 O5 3.2(10) 1_454
Zn2 O6 C21 C17 -178.1(8) 1_454
C18 C17 C21 O5 -176.6(9) .
C16 C17 C21 O5 1.0(15) .
C18 C17 C21 O6 4.7(14) .
C16 C17 C21 O6 -177.7(9) .
Zn1 O7 C22 O8 -0.6(18) 1_554
Zn1 O7 C22 C19 -178.8(7) 1_554
Zn2 O8 C22 O7 -8.2(13) 1_554
Zn2 O8 C22 C19 170.1(6) 1_554
C18 C19 C22 O7 -6.0(13) .
C20 C19 C22 O7 172.5(9) .
C18 C19 C22 O8 175.6(8) .
C20 C19 C22 O8 -5.8(13) .
Zn1 O9 C23 N1 154.6(11) .
O9 C23 N1 C24 -4(2) .
O9 C23 N1 C25 178.7(16) .
Zn1 O10 C26 N2 -166.1(10) .
O10 C26 N2 C28 -177.8(13) .
O10 C26 N2 C27 -5(2) .
Zn1 O11 C35 N5 150(3) .
O11 C35 N5 C37 -170(3) .
O11 C35 N5 C36 -41(5) .
Zn1 O11 C35B N5B -102(7) .
O11 C35B N5B C37B -138(7) .
O11 C35B N5B C36B 16(11) .
O12 C29 N3 C31 -165(3) .
O12 C29 N3 C30 -21(5) .
O13 C32 N4 C34 -141(7) .
O13 C32 N4 C33 27(17) .
