#------------------------------------------------------------------------------
#$Date: 2017-09-19 04:50:53 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/06/7120673.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_7120673
loop_
_publ_author_name
'Xia, Mengfan'
'Zhuo, Caixia'
'Ma, Xuejuan'
'Zhang, Xiaohong'
'Sun, Huaming'
'Zhai, Quan-Guo'
'Zhang, Yaodong'
_publ_section_title
;
 Assembly of the active center of organophosphorus hydrolase in
 metal--organic frameworks via rational combination of functional ligands
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06270B
_journal_year                    2017
_chemical_formula_sum            'C27 H33 N7 O8 Zn'
_chemical_formula_weight         648.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-05 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.159(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.469(3)
_cell_length_b                   12.0512(10)
_cell_length_c                   21.5230(17)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    123(4)
_cell_measurement_theta_max      70.6440
_cell_measurement_theta_min      3.8730
_cell_volume                     5929.5(10)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      123(4)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11914
_diffrn_reflns_theta_full        66.04
_diffrn_reflns_theta_max         66.04
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_correction_T_min  0.7205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0664
_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)+(0.1079P)²+4.2016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                3654
_reflns_number_total             5174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc06270b2.cif
_cod_data_source_block           160125a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        5929.5(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7120673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.60884(2) 0.52999(6) 0.66868(3) 0.0316(2) Uani 1 1 d . . .
N1 N 0.54689(16) 0.6362(3) 0.66462(18) 0.0311(9) Uani 1 1 d . . .
N2 N 0.45893(18) 0.7020(4) 0.6347(2) 0.0422(10) Uani 1 1 d . . .
H2 H 0.4215 0.7046 0.6191 0.051 Uiso 1 1 calc R . .
N3 N 0.54818(16) 0.4253(3) 0.59688(18) 0.0316(9) Uani 1 1 d . . .
N4 N 0.46026(17) 0.3757(3) 0.52159(18) 0.0359(10) Uani 1 1 d . . .
H4 H 0.4228 0.3707 0.5007 0.043 Uiso 1 1 calc R . .
N5 N 0.6434(15) 0.067(2) 0.7469(16) 0.125(8) Uani 0.592(16) 1 d P A 1
N5' N 0.617(2) 0.027(5) 0.721(3) 0.155(18) Uani 0.408(16) 1 d P A 2
N6 N 0.2622(2) 0.8014(6) 0.6054(3) 0.084(2) Uani 1 1 d . . .
N7 N 0.427(3) 0.032(4) 0.519(3) 0.184(17) Uani 0.523(18) 1 d P B 1
N7' N 0.381(4) 0.052(5) 0.491(3) 0.20(2) Uani 0.477(18) 1 d P B 2
O1 O 0.65962(14) 0.4341(3) 0.74289(16) 0.0430(9) Uani 1 1 d . . .
O2 O 0.63936(15) 0.5057(3) 0.82528(17) 0.0397(8) Uani 1 1 d . . .
O3 O 0.64581(13) 0.5790(3) 0.60567(15) 0.0353(8) Uani 1 1 d . . .
O4 O 0.67941(14) 0.6748(4) 0.70238(16) 0.0477(10) Uani 1 1 d . . .
O5 O 0.40447(13) 0.4988(3) 0.58112(16) 0.0386(8) Uani 1 1 d . . .
H5 H 0.3890 0.5048 0.6073 0.058 Uiso 1 1 calc R . .
O6 O 0.6257(9) 0.1424(18) 0.6492(11) 0.217(11) Uani 0.592(16) 1 d P A 1
O6' O 0.5586(14) 0.0018(18) 0.7659(13) 0.160(10) Uani 0.408(16) 1 d P A 2
O7 O 0.3461(2) 0.7697(5) 0.5957(3) 0.0920(17) Uani 1 1 d . . .
O8 O 0.4706(12) 0.0565(16) 0.6294(12) 0.177(11) Uani 0.523(18) 1 d P B 1
O8' O 0.3893(17) 0.048(3) 0.597(2) 0.239(17) Uani 0.477(18) 1 d P B 2
C1 C 0.49038(19) 0.6113(4) 0.6378(2) 0.0304(10) Uani 1 1 d . . .
C2 C 0.4963(3) 0.7896(5) 0.6604(3) 0.0513(14) Uani 1 1 d . . .
H2A H 0.4863 0.8626 0.6643 0.062 Uiso 1 1 calc R . .
C3 C 0.5511(2) 0.7488(4) 0.6792(3) 0.0438(13) Uani 1 1 d . . .
H3 H 0.5856 0.7897 0.6986 0.053 Uiso 1 1 calc R . .
C4 C 0.4911(2) 0.4361(4) 0.5780(2) 0.0323(11) Uani 1 1 d . . .
C5 C 0.4988(2) 0.3228(4) 0.5026(2) 0.0406(12) Uani 1 1 d . . .
H5A H 0.4895 0.2754 0.4651 0.049 Uiso 1 1 calc R . .
C6 C 0.5529(2) 0.3536(4) 0.5491(2) 0.0372(11) Uani 1 1 d . . .
H6 H 0.5878 0.3305 0.5492 0.045 Uiso 1 1 calc R . .
C7 C 0.4659(2) 0.4947(4) 0.6203(2) 0.0331(11) Uani 1 1 d . . .
C8 C 0.5000 0.4851(6) 0.7500 0.0301(14) Uani 1 2 d S . .
H8 H 0.5000 0.5623 0.7500 0.036 Uiso 1 2 calc SR . .
C9 C 0.4844(2) 0.4296(4) 0.6884(2) 0.0312(10) Uani 1 1 d . . .
C10 C 0.4835(3) 0.3148(5) 0.6885(3) 0.0500(14) Uani 1 1 d . . .
H10 H 0.4718 0.2761 0.6471 0.060 Uiso 1 1 calc R . .
C11 C 0.5000 0.2572(7) 0.7500 0.061(2) Uani 1 2 d S . .
H11 H 0.5000 0.1800 0.7500 0.074 Uiso 1 2 calc SR . .
C12 C 0.66457(19) 0.4386(4) 0.8042(2) 0.0355(11) Uani 1 1 d . . .
C13 C 0.67887(19) 0.6543(5) 0.6454(2) 0.0370(12) Uani 1 1 d . . .
C14 C 0.70666(19) 0.3546(4) 0.8532(2) 0.0357(11) Uani 1 1 d . . .
C15 C 0.7424(2) 0.2948(5) 0.8327(2) 0.0406(13) Uani 1 1 d . . .
H15 H 0.7404 0.3062 0.7889 0.049 Uiso 1 1 calc R . .
C16 C 0.7819(2) 0.2171(4) 0.8774(2) 0.0356(11) Uani 1 1 d . . .
C17 C 0.7846(2) 0.1998(4) 0.9432(2) 0.0351(11) Uani 1 1 d . . .
H17 H 0.8107 0.1478 0.9728 0.042 Uiso 1 1 calc R . .
C18 C 0.7488(2) 0.2594(4) 0.9648(2) 0.0355(11) Uani 1 1 d . . .
C19 C 0.7104(2) 0.3380(5) 0.9195(2) 0.0376(12) Uani 1 1 d . . .
H19 H 0.6870 0.3800 0.9336 0.045 Uiso 1 1 calc R . .
C20 C 0.6145(10) 0.1421(19) 0.6998(10) 0.107(7) Uani 0.592(16) 1 d P A 1
H20 H 0.5880 0.1909 0.7041 0.129 Uiso 0.592(16) 1 calc PR A 1
C21 C 0.6339(13) 0.061(3) 0.8102(15) 0.157(11) Uani 0.592(16) 1 d P A 1
H21A H 0.5997 0.1025 0.8032 0.236 Uiso 0.592(16) 1 calc PR A 1
H21B H 0.6673 0.0906 0.8488 0.236 Uiso 0.592(16) 1 calc PR A 1
H21C H 0.6285 -0.0155 0.8194 0.236 Uiso 0.592(16) 1 calc PR A 1
C22 C 0.6873(13) -0.012(2) 0.7460(14) 0.116(8) Uani 0.592(16) 1 d P A 1
H22A H 0.6834 -0.0817 0.7655 0.175 Uiso 0.592(16) 1 calc PR A 1
H22B H 0.7258 0.0171 0.7728 0.175 Uiso 0.592(16) 1 calc PR A 1
H22C H 0.6812 -0.0236 0.6992 0.175 Uiso 0.592(16) 1 calc PR A 1
C20' C 0.611(3) -0.004(4) 0.777(3) 0.146(15) Uani 0.408(16) 1 d P A 2
H20' H 0.6418 -0.0271 0.8186 0.175 Uiso 0.408(16) 1 calc PR A 2
C21' C 0.563(2) 0.059(3) 0.659(2) 0.19(2) Uani 0.408(16) 1 d P A 2
H21D H 0.5495 0.1291 0.6664 0.291 Uiso 0.408(16) 1 calc PR A 2
H21E H 0.5336 0.0036 0.6491 0.291 Uiso 0.408(16) 1 calc PR A 2
H21F H 0.5723 0.0647 0.6197 0.291 Uiso 0.408(16) 1 calc PR A 2
C22' C 0.671(3) 0.030(5) 0.713(3) 0.18(2) Uani 0.408(16) 1 d P A 2
H22D H 0.6919 0.0964 0.7337 0.276 Uiso 0.408(16) 1 calc PR A 2
H22E H 0.6618 0.0280 0.6649 0.276 Uiso 0.408(16) 1 calc PR A 2
H22F H 0.6944 -0.0336 0.7359 0.276 Uiso 0.408(16) 1 calc PR A 2
C23 C 0.3141(3) 0.7528(7) 0.6234(4) 0.078(2) Uani 1 1 d . . .
H23 H 0.3268 0.7024 0.6598 0.094 Uiso 1 1 calc R . .
C24 C 0.2373(4) 0.8794(7) 0.5491(4) 0.106(3) Uani 1 1 d . . .
H24A H 0.2196 0.9395 0.5623 0.159 Uiso 1 1 calc R . .
H24B H 0.2082 0.8428 0.5091 0.159 Uiso 1 1 calc R . .
H24C H 0.2675 0.9077 0.5383 0.159 Uiso 1 1 calc R . .
C25 C 0.2234(4) 0.7670(10) 0.6373(5) 0.130(4) Uani 1 1 d . . .
H25A H 0.1849 0.7526 0.6015 0.195 Uiso 1 1 calc R . .
H25B H 0.2217 0.8252 0.6668 0.195 Uiso 1 1 calc R . .
H25C H 0.2387 0.7009 0.6642 0.195 Uiso 1 1 calc R . .
C26 C 0.4752(17) 0.063(3) 0.574(2) 0.165(14) Uani 0.523(18) 1 d P B 1
H26 H 0.5089 0.0876 0.5716 0.198 Uiso 0.523(18) 1 calc PR B 1
C27 C 0.375(3) -0.005(5) 0.526(4) 0.21(3) Uani 0.523(18) 1 d P B 1
H27A H 0.3699 -0.0834 0.5175 0.314 Uiso 0.523(18) 1 calc PR B 1
H27B H 0.3414 0.0339 0.4940 0.314 Uiso 0.523(18) 1 calc PR B 1
H27C H 0.3804 0.0096 0.5727 0.314 Uiso 0.523(18) 1 calc PR B 1
C28 C 0.422(3) 0.032(4) 0.449(3) 0.22(2) Uani 0.523(18) 1 d P B 1
H28A H 0.4586 0.0079 0.4496 0.329 Uiso 0.523(18) 1 calc PR B 1
H28B H 0.4138 0.1062 0.4299 0.329 Uiso 0.523(18) 1 calc PR B 1
H28C H 0.3915 -0.0168 0.4199 0.329 Uiso 0.523(18) 1 calc PR B 1
C26' C 0.398(3) 0.098(4) 0.553(3) 0.182(18) Uani 0.477(18) 1 d P B 2
H26' H 0.4168 0.1665 0.5628 0.219 Uiso 0.477(18) 1 calc PR B 2
C27' C 0.392(2) 0.114(3) 0.438(2) 0.179(16) Uani 0.477(18) 1 d P B 2
H27D H 0.4268 0.1575 0.4607 0.269 Uiso 0.477(18) 1 calc PR B 2
H27E H 0.3593 0.1625 0.4134 0.269 Uiso 0.477(18) 1 calc PR B 2
H27F H 0.3961 0.0630 0.4068 0.269 Uiso 0.477(18) 1 calc PR B 2
C28' C 0.351(2) -0.055(4) 0.468(3) 0.24(2) Uani 0.477(18) 1 d P B 2
H28D H 0.3780 -0.1086 0.4659 0.361 Uiso 0.477(18) 1 calc PR B 2
H28E H 0.3191 -0.0457 0.4228 0.361 Uiso 0.477(18) 1 calc PR B 2
H28F H 0.3365 -0.0791 0.4998 0.361 Uiso 0.477(18) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 N1 130.17(14) . .
O1 Zn1 O3 112.56(14) . .
N1 Zn1 O3 111.70(15) . .
O1 Zn1 N3 105.11(17) . .
N1 Zn1 N3 92.45(15) . .
O3 Zn1 N3 95.24(13) . .
O1 Zn1 O4 92.65(15) . .
N1 Zn1 O4 91.10(15) . .
O3 Zn1 O4 58.95(12) . .
N3 Zn1 O4 153.20(13) . .
C1 N1 C3 106.4(4) . .
C1 N1 Zn1 123.8(3) . .
C3 N1 Zn1 129.4(3) . .
C1 N2 C2 108.5(4) . .
C1 N2 H2 125.8 . .
C2 N2 H2 125.8 . .
C4 N3 C6 105.9(4) . .
C4 N3 Zn1 121.7(3) . .
C6 N3 Zn1 130.9(3) . .
C4 N4 C5 108.3(4) . .
C4 N4 H4 125.9 . .
C5 N4 H4 125.9 . .
C20 N5 C22 127(3) . .
C20 N5 C21 119(3) . .
C22 N5 C21 114(2) . .
C20' N5' C22' 126(5) . .
C20' N5' C21' 118(6) . .
C22' N5' C21' 115(6) . .
C23 N6 C24 122.8(8) . .
C23 N6 C25 121.1(7) . .
C24 N6 C25 115.7(6) . .
C26 N7 C28 123(6) . .
C26 N7 C27 121(6) . .
C28 N7 C27 116(5) . .
C26' N7' C28' 127(8) . .
C26' N7' C27' 118(6) . .
C28' N7' C27' 115(5) . .
C12 O1 Zn1 123.8(3) . .
C13 O3 Zn1 97.0(3) . .
C13 O4 Zn1 82.8(3) . .
C7 O5 H5 109.5 . .
N1 C1 N2 110.3(4) . .
N1 C1 C7 124.5(4) . .
N2 C1 C7 124.9(4) . .
C3 C2 N2 106.3(5) . .
C3 C2 H2A 126.8 . .
N2 C2 H2A 126.8 . .
C2 C3 N1 108.5(5) . .
C2 C3 H3 125.7 . .
N1 C3 H3 125.7 . .
N3 C4 N4 110.4(4) . .
N3 C4 C7 124.2(4) . .
N4 C4 C7 124.8(4) . .
C6 C5 N4 106.3(4) . .
C6 C5 H5A 126.8 . .
N4 C5 H5A 126.8 . .
C5 C6 N3 109.1(4) . .
C5 C6 H6 125.5 . .
N3 C6 H6 125.5 . .
O5 C7 C4 108.2(4) . .
O5 C7 C1 110.0(4) . .
C4 C7 C1 110.3(4) . .
O5 C7 C9 112.3(4) . .
C4 C7 C9 107.7(4) . .
C1 C7 C9 108.3(4) . .
C9 C8 C9 121.9(6) . 2_656
C9 C8 H8 119.0 . .
C9 C8 H8 119.0 2_656 .
C8 C9 C10 118.8(5) . .
C8 C9 C7 120.4(5) . .
C10 C9 C7 120.7(4) . .
C9 C10 C11 120.2(5) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C11 C10 119.9(8) . 2_656
C10 C11 H11 120.1 . .
C10 C11 H11 120.1 2_656 .
O2 C12 O1 125.4(4) . .
O2 C12 C14 120.3(4) . .
O1 C12 C14 114.3(4) . .
O4 C13 O3 121.2(4) . .
O4 C13 C16 120.2(4) . 4_656
O3 C13 C16 118.6(4) . 4_656
C15 C14 C19 119.6(4) . .
C15 C14 C12 119.4(4) . .
C19 C14 C12 121.0(4) . .
C14 C15 C16 120.3(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C17 119.6(4) . .
C15 C16 C13 119.6(4) . 4_646
C17 C16 C13 120.8(4) . 4_646
C18 C17 C16 120.8(4) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 118.3(4) . .
C17 C18 C18 121.0(5) . 7_657
C19 C18 C18 120.6(5) . 7_657
C14 C19 C18 121.3(4) . .
C14 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
O6 C20 N5 114(3) . .
O6 C20 H20 122.9 . .
N5 C20 H20 122.9 . .
N5 C21 H21A 109.5 . .
N5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 H22A 109.5 . .
N5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O6' C20' N5' 110(5) . .
O6' C20' H20' 125.1 . .
N5' C20' H20' 125.1 . .
N5' C21' H21D 109.5 . .
N5' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
N5' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
N5' C22' H22D 109.5 . .
N5' C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
N5' C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
O7 C23 N6 125.0(8) . .
O7 C23 H23 117.5 . .
N6 C23 H23 117.5 . .
N6 C24 H24A 109.5 . .
N6 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N6 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N6 C25 H25A 109.5 . .
N6 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N6 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O8 C26 N7 113(4) . .
O8 C26 H26 123.4 . .
N7 C26 H26 123.4 . .
N7 C27 H27A 109.5 . .
N7 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N7 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N7 C28 H28A 109.5 . .
N7 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N7 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O8' C26' N7' 119(6) . .
O8' C26' H26' 120.6 . .
N7' C26' H26' 120.6 . .
N7' C27' H27D 109.5 . .
N7' C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
N7' C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
N7' C28' H28D 109.5 . .
N7' C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
N7' C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.933(3) .
Zn1 N1 2.004(4) .
Zn1 O3 2.050(3) .
Zn1 N3 2.064(4) .
Zn1 O4 2.377(4) .
N1 C1 1.327(5) .
N1 C3 1.386(6) .
N2 C1 1.339(6) .
N2 C2 1.365(7) .
N2 H2 0.8600 .
N3 C4 1.333(6) .
N3 C6 1.388(6) .
N4 C4 1.334(6) .
N4 C5 1.375(6) .
N4 H4 0.8600 .
N5 C20 1.32(4) .
N5 C22 1.47(4) .
N5 C21 1.49(5) .
N5' C20' 1.33(7) .
N5' C22' 1.46(9) .
N5' C21' 1.48(5) .
N6 C23 1.337(8) .
N6 C24 1.442(9) .
N6 C25 1.489(11) .
N7 C26 1.33(5) .
N7 C28 1.47(7) .
N7 C27 1.47(9) .
N7' C26' 1.32(8) .
N7' C28' 1.46(8) .
N7' C27' 1.49(9) .
O1 C12 1.269(5) .
O2 C12 1.238(6) .
O3 C13 1.276(6) .
O4 C13 1.246(5) .
O5 C7 1.413(5) .
O5 H5 0.8200 .
O6 C20 1.24(3) .
O6' C20' 1.25(5) .
O7 C23 1.220(9) .
O8 C26 1.25(4) .
O8' C26' 1.22(6) .
C1 C7 1.517(7) .
C2 C3 1.364(8) .
C2 H2A 0.9300 .
C3 H3 0.9300 .
C4 C7 1.501(7) .
C5 C6 1.350(7) .
C5 H5A 0.9300 .
C6 H6 0.9300 .
C7 C9 1.542(6) .
C8 C9 1.377(5) .
C8 C9 1.377(5) 2_656
C8 H8 0.9300 .
C9 C10 1.384(7) .
C10 C11 1.386(7) .
C10 H10 0.9300 .
C11 C10 1.386(7) 2_656
C11 H11 0.9300 .
C12 C14 1.513(6) .
C13 C16 1.498(6) 4_656
C14 C15 1.377(7) .
C14 C19 1.401(6) .
C15 C16 1.400(7) .
C15 H15 0.9300 .
C16 C17 1.404(6) .
C16 C13 1.498(6) 4_646
C17 C18 1.392(6) .
C17 H17 0.9300 .
C18 C19 1.402(6) .
C18 C18 1.504(8) 7_657
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C20' H20' 0.9300 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
C22' H22D 0.9600 .
C22' H22E 0.9600 .
C22' H22F 0.9600 .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C26' H26' 0.9300 .
C27' H27D 0.9600 .
C27' H27E 0.9600 .
C27' H27F 0.9600 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 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
_geom_torsion_site_symmetry_4
O1 Zn1 N1 C1 -96.0(4) . .
O3 Zn1 N1 C1 112.8(3) . .
N3 Zn1 N1 C1 16.1(4) . .
O4 Zn1 N1 C1 169.6(3) . .
O1 Zn1 N1 C3 93.1(4) . .
O3 Zn1 N1 C3 -58.1(4) . .
N3 Zn1 N1 C3 -154.7(4) . .
O4 Zn1 N1 C3 -1.3(4) . .
O1 Zn1 N3 C4 120.4(3) . .
N1 Zn1 N3 C4 -12.4(4) . .
O3 Zn1 N3 C4 -124.5(3) . .
O4 Zn1 N3 C4 -109.7(4) . .
O1 Zn1 N3 C6 -76.1(4) . .
N1 Zn1 N3 C6 151.1(4) . .
O3 Zn1 N3 C6 39.0(4) . .
O4 Zn1 N3 C6 53.8(6) . .
N1 Zn1 O1 C12 -9.9(5) . .
O3 Zn1 O1 C12 141.2(4) . .
N3 Zn1 O1 C12 -116.5(4) . .
O4 Zn1 O1 C12 83.8(4) . .
O1 Zn1 O3 C13 -78.7(3) . .
N1 Zn1 O3 C13 77.8(3) . .
N3 Zn1 O3 C13 172.5(3) . .
O4 Zn1 O3 C13 0.2(3) . .
O1 Zn1 O4 C13 114.7(3) . .
N1 Zn1 O4 C13 -115.0(3) . .
O3 Zn1 O4 C13 -0.2(3) . .
N3 Zn1 O4 C13 -17.4(5) . .
C3 N1 C1 N2 0.1(5) . .
Zn1 N1 C1 N2 -172.5(3) . .
C3 N1 C1 C7 -174.2(4) . .
Zn1 N1 C1 C7 13.2(6) . .
C2 N2 C1 N1 0.0(6) . .
C2 N2 C1 C7 174.2(4) . .
C1 N2 C2 C3 -0.1(6) . .
N2 C2 C3 N1 0.1(6) . .
C1 N1 C3 C2 -0.2(6) . .
Zn1 N1 C3 C2 171.9(4) . .
C6 N3 C4 N4 0.0(5) . .
Zn1 N3 C4 N4 167.1(3) . .
C6 N3 C4 C7 171.8(4) . .
Zn1 N3 C4 C7 -21.1(6) . .
C5 N4 C4 N3 0.0(5) . .
C5 N4 C4 C7 -171.7(4) . .
C4 N4 C5 C6 0.0(5) . .
N4 C5 C6 N3 -0.1(5) . .
C4 N3 C6 C5 0.1(5) . .
Zn1 N3 C6 C5 -165.4(3) . .
N3 C4 C7 O5 174.4(4) . .
N4 C4 C7 O5 -14.9(6) . .
N3 C4 C7 C1 54.1(6) . .
N4 C4 C7 C1 -135.3(5) . .
N3 C4 C7 C9 -64.0(6) . .
N4 C4 C7 C9 106.7(5) . .
N1 C1 C7 O5 -169.0(4) . .
N2 C1 C7 O5 17.5(6) . .
N1 C1 C7 C4 -49.8(6) . .
N2 C1 C7 C4 136.8(5) . .
N1 C1 C7 C9 67.9(5) . .
N2 C1 C7 C9 -105.5(5) . .
C9 C8 C9 C10 1.1(4) 2_656 .
C9 C8 C9 C7 178.7(5) 2_656 .
O5 C7 C9 C8 -100.0(4) . .
C4 C7 C9 C8 141.0(4) . .
C1 C7 C9 C8 21.6(5) . .
O5 C7 C9 C10 77.5(6) . .
C4 C7 C9 C10 -41.5(6) . .
C1 C7 C9 C10 -160.8(5) . .
C8 C9 C10 C11 -2.1(8) . .
C7 C9 C10 C11 -179.7(4) . .
C9 C10 C11 C10 1.1(4) . 2_656
Zn1 O1 C12 O2 -2.2(7) . .
Zn1 O1 C12 C14 179.6(3) . .
Zn1 O4 C13 O3 0.3(5) . .
Zn1 O4 C13 C16 -178.8(4) . 4_656
Zn1 O3 C13 O4 -0.4(5) . .
Zn1 O3 C13 C16 178.7(4) . 4_656
O2 C12 C14 C15 -167.8(5) . .
O1 C12 C14 C15 10.5(7) . .
O2 C12 C14 C19 11.1(7) . .
O1 C12 C14 C19 -170.5(5) . .
C19 C14 C15 C16 0.7(8) . .
C12 C14 C15 C16 179.7(5) . .
C14 C15 C16 C17 0.3(8) . .
C14 C15 C16 C13 -179.0(5) . 4_646
C15 C16 C17 C18 -0.4(8) . .
C13 C16 C17 C18 179.0(5) 4_646 .
C16 C17 C18 C19 -0.7(8) . .
C16 C17 C18 C18 179.6(6) . 7_657
C15 C14 C19 C18 -1.8(8) . .
C12 C14 C19 C18 179.2(5) . .
C17 C18 C19 C14 1.8(8) . .
C18 C18 C19 C14 -178.5(6) 7_657 .
C22 N5 C20 O6 2(5) . .
C21 N5 C20 O6 179(3) . .
C22' N5' C20' O6' -179(6) . .
C21' N5' C20' O6' -1(7) . .
C24 N6 C23 O7 1.2(13) . .
C25 N6 C23 O7 173.6(9) . .
C28 N7 C26 O8 -180(4) . .
C27 N7 C26 O8 0(7) . .
C28' N7' C26' O8' 1(12) . .
C27' N7' C26' O8' 179(5) . .
