#------------------------------------------------------------------------------
#$Date: 2018-09-18 01:47:52 +0300 (Tue, 18 Sep 2018) $
#$Revision: 211033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231528.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_7231528
loop_
_publ_author_name
'Behera, Jogendra Nath'
'Tiwari, Ranjay K.'
_publ_section_title
;
 Hybrid materials based on transition Metal-BTC-Benzimidazole: Solvent
 assisted crystallographic and structural switching
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE01299G
_journal_year                    2018
_chemical_formula_moiety         'C25 H15 N3 O13 Zn2, 2(C7 H8 N3), 6(H2 O)'
_chemical_formula_sum            'C39 H43 N9 O19 Zn2'
_chemical_formula_weight         1072.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-07-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-09-21 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.411(2)
_cell_angle_beta                 102.378(2)
_cell_angle_gamma                105.892(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2050(3)
_cell_length_b                   14.3969(4)
_cell_length_c                   16.5940(4)
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    296(2)
_cell_volume                     2244.14(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32668
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.416
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.8204.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1104
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          2.550
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+0.4726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6691
_reflns_number_total             8250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01299g2.cif
_cod_data_source_block           jnb_rt_2014_znbtc2abi
_cod_original_cell_volume        2244.13(11)
_cod_database_code               7231528
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7W) \\sim Ueq: with sigma of 0.5 and sigma for terminal atoms of 0.05
Uanis(O3W) \\sim Ueq: with sigma of 0.5 and sigma for terminal atoms of 0.05
Uanis(O6W) \\sim Ueq: with sigma of 0.5 and sigma for terminal atoms of 0.05
Uanis(C35) \\sim Ueq: with sigma of 0.5 and sigma for terminal atoms of 0.05
3.a Free rotating group:
 O5W(H5WA,H5WB,O2W,H2WA,H2WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O6W(H6WA,H6WB),
 O7W(H7WA,H7WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Aromatic/amide H refined with riding coordinates:
 N4(H4A), C4(H4), N2(H2), C2(H2A), C15(H15), C13(H13), N6(H6A), N7(H7),
 C11(H11), C6(H6), C23(H23), N8(H8), C20(H20), C30(H30), C21(H21), C22(H22),
 C27(H27), C29(H29), C28(H28), C37(H37), C34(H34), C36(H36), C35(H35)
3.d X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N3(H3A,H3B), N9(H9A,H9B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.80819(3) 0.19952(2) 0.63218(2) 0.02638(9) Uani 1 1 d . .
Zn2 Zn 0.49037(3) 0.40907(2) 0.09416(2) 0.03091(9) Uani 1 1 d . .
O1 O 0.91243(18) 0.28819(13) 0.74194(10) 0.0359(4) Uani 1 1 d . .
O3 O 1.30904(17) 0.38407(14) 1.00448(11) 0.0372(4) Uani 1 1 d . .
O7 O 0.66466(18) 0.22546(14) 0.54763(10) 0.0387(4) Uani 1 1 d . .
O9 O 0.52025(18) 0.36968(13) 0.20477(10) 0.0386(4) Uani 1 1 d . .
O12 O 0.31086(19) -0.06778(13) 0.36460(11) 0.0388(4) Uani 1 1 d . .
O6 O 0.60889(17) 0.36969(14) 1.02414(11) 0.0405(4) Uani 1 1 d . .
O1W O 0.5900(2) 0.55613(14) 0.12650(13) 0.0523(5) Uani 1 1 d . .
H1WA H 0.5314 0.5905 0.1343 0.078 Uiso 1 1 d GR .
H1WB H 0.6297 0.5785 0.0869 0.078 Uiso 1 1 d GR .
O10 O 0.3848(2) 0.23297(16) 0.11714(12) 0.0547(5) Uani 1 1 d . .
O4 O 1.2705(2) 0.43572(18) 1.12437(12) 0.0562(6) Uani 1 1 d . .
O11 O 0.1904(2) -0.06216(14) 0.23844(12) 0.0555(6) Uani 1 1 d . .
O2 O 0.6971(2) 0.2665(2) 0.75308(12) 0.0691(7) Uani 1 1 d . .
O5 O 0.7836(2) 0.4224(2) 1.13971(12) 0.0687(7) Uani 1 1 d . .
O8 O 0.7546(2) 0.35208(15) 0.49138(13) 0.0620(6) Uani 1 1 d . .
N1 N 0.9617(2) 0.17966(15) 0.58345(13) 0.0350(5) Uani 1 1 d . .
N4 N 1.0251(3) 0.43336(18) 0.57950(15) 0.0499(6) Uani 1 1 d . .
H4A H 0.9374 0.4160 0.5528 0.060 Uiso 1 1 calc R .
C4 C 0.9807(2) 0.39474(19) 1.05097(15) 0.0315(5) Uani 1 1 d . .
H4 H 1.0138 0.4161 1.1091 0.038 Uiso 1 1 calc R .
C1 C 0.8828(2) 0.33205(17) 0.87805(14) 0.0289(5) Uani 1 1 d . .
N2 N 1.1680(3) 0.1652(2) 0.57390(17) 0.0555(7) Uani 1 1 d . .
H2 H 1.2559 0.1694 0.5884 0.067 Uiso 1 1 calc R .
C2 C 1.0250(2) 0.35245(17) 0.91692(14) 0.0289(5) Uani 1 1 d . .
H2A H 1.0874 0.3457 0.8848 0.035 Uiso 1 1 calc R .
C3 C 1.0743(2) 0.38308(18) 1.00411(14) 0.0295(5) Uani 1 1 d . .
C15 C 0.4732(2) 0.12654(17) 0.39375(15) 0.0302(5) Uani 1 1 d . .
H15 H 0.4786 0.0930 0.4380 0.036 Uiso 1 1 calc R .
C14 C 0.3790(2) 0.07956(17) 0.31620(14) 0.0292(5) Uani 1 1 d . .
C10 C 0.5592(2) 0.22277(18) 0.40594(14) 0.0298(5) Uani 1 1 d . .
C7 C 0.8260(3) 0.29389(19) 0.78511(15) 0.0358(6) Uani 1 1 d . .
C8 C 1.2268(3) 0.40364(19) 1.04810(16) 0.0338(6) Uani 1 1 d . .
C13 C 0.3722(3) 0.12988(19) 0.25018(15) 0.0333(6) Uani 1 1 d . .
H13 H 0.3095 0.0987 0.1980 0.040 Uiso 1 1 calc R .
C5 C 0.8385(2) 0.37508(18) 1.01276(14) 0.0303(5) Uani 1 1 d . .
C16 C 0.6688(3) 0.27238(19) 0.48776(15) 0.0333(6) Uani 1 1 d . .
N6 N 1.2193(3) 0.49836(19) 0.67885(16) 0.0560(7) Uani 1 1 d . .
H6A H 1.2774 0.5296 0.7265 0.067 Uiso 1 1 calc R .
C9 C 0.7390(3) 0.3904(2) 1.06391(15) 0.0359(6) Uani 1 1 d . .
C18 C 0.2853(3) -0.02489(18) 0.30384(15) 0.0330(6) Uani 1 1 d . .
C12 C 0.4580(3) 0.22595(18) 0.26129(14) 0.0321(5) Uani 1 1 d . .
N7 N 0.1028(3) 0.1568(2) 0.02905(17) 0.0629(8) Uani 1 1 d . .
H7 H 0.1922 0.1732 0.0513 0.075 Uiso 1 1 calc R .
C11 C 0.5510(3) 0.27224(18) 0.33973(15) 0.0339(6) Uani 1 1 d . .
H11 H 0.6082 0.3370 0.3477 0.041 Uiso 1 1 calc R .
C6 C 0.7908(3) 0.34368(18) 0.92605(15) 0.0322(5) Uani 1 1 d . .
H6 H 0.6957 0.3302 0.8997 0.039 Uiso 1 1 calc R .
C17 C 0.4527(3) 0.2788(2) 0.18948(16) 0.0374(6) Uani 1 1 d . .
C24 C 0.9471(3) 0.13368(18) 0.50106(16) 0.0363(6) Uani 1 1 d . .
N5 N 1.0148(3) 0.5212(2) 0.70790(17) 0.0651(8) Uani 1 1 d . .
H5A H 1.0607 0.5559 0.7571 0.078 Uiso 1 1 calc R .
H5B H 0.9251 0.5099 0.6909 0.078 Uiso 1 1 calc R .
C26 C 1.0816(3) 0.4853(2) 0.65861(18) 0.0460(7) Uani 1 1 d . .
C25 C 1.0773(3) 0.1254(2) 0.4953(2) 0.0476(7) Uani 1 1 d . .
N3 N 1.1519(3) 0.2372(2) 0.70595(17) 0.0653(8) Uani 1 1 d . .
H3A H 1.1003 0.2546 0.7359 0.078 Uiso 1 1 calc R .
H3B H 1.2396 0.2461 0.7285 0.078 Uiso 1 1 calc R .
C31 C 1.1301(4) 0.4124(2) 0.5479(2) 0.0509(7) Uani 1 1 d . .
C19 C 1.0954(3) 0.1962(2) 0.62380(18) 0.0428(6) Uani 1 1 d . .
C23 C 0.8322(3) 0.0993(2) 0.43235(18) 0.0514(7) Uani 1 1 d . .
H23 H 0.7442 0.1036 0.4359 0.062 Uiso 1 1 calc R .
N8 N -0.0993(3) 0.1043(2) -0.0644(2) 0.0776(10) Uani 1 1 d . .
H8 H -0.1617 0.0818 -0.1120 0.093 Uiso 1 1 calc R .
N9 N 0.1024(4) 0.1201(2) -0.1141(2) 0.0871(10) Uani 1 1 d . .
H9A H 0.0535 0.1003 -0.1657 0.105 Uiso 1 1 calc R .
H9B H 0.1929 0.1359 -0.1021 0.105 Uiso 1 1 calc R .
C32 C 1.2544(3) 0.4540(2) 0.6116(2) 0.0573(8) Uani 1 1 d . .
C33 C 0.0391(4) 0.1264(2) -0.0538(2) 0.0606(9) Uani 1 1 d . .
C20 C 1.0970(4) 0.0831(3) 0.4206(2) 0.0684(10) Uani 1 1 d . .
H20 H 1.1842 0.0772 0.4172 0.082 Uiso 1 1 calc R .
C30 C 1.1279(5) 0.3627(3) 0.4706(3) 0.0756(11) Uani 1 1 d . .
H30 H 1.0448 0.3349 0.4279 0.091 Uiso 1 1 calc R .
C21 C 0.9827(5) 0.0507(3) 0.3524(2) 0.0771(12) Uani 1 1 d . .
H21 H 0.9926 0.0228 0.3012 0.093 Uiso 1 1 calc R .
C22 C 0.8522(5) 0.0581(3) 0.3575(2) 0.0700(10) Uani 1 1 d . .
H22 H 0.7765 0.0351 0.3098 0.084 Uiso 1 1 calc R .
C38 C 0.0027(5) 0.1575(3) 0.0727(3) 0.0768(11) Uani 1 1 d . .
C27 C 1.3824(5) 0.4489(3) 0.5999(4) 0.0899(14) Uani 1 1 d . .
H27 H 1.4661 0.4777 0.6420 0.108 Uiso 1 1 calc R .
C01O C -0.1272(5) 0.1225(3) 0.0114(3) 0.0827(12) Uani 1 1 d . .
C29 C 1.2567(8) 0.3567(3) 0.4602(4) 0.1050(18) Uani 1 1 d . .
H29 H 1.2610 0.3232 0.4096 0.126 Uiso 1 1 calc R .
C28 C 1.3798(6) 0.4003(4) 0.5248(5) 0.1096(19) Uani 1 1 d . .
H28 H 1.4644 0.3954 0.5153 0.132 Uiso 1 1 calc R .
C37 C 0.0153(8) 0.1875(4) 0.1566(3) 0.1158(18) Uani 1 1 d . .
H37 H 0.1027 0.2099 0.1960 0.139 Uiso 1 1 calc R .
C34 C -0.2520(7) 0.1169(5) 0.0325(6) 0.135(2) Uani 1 1 d . .
H34 H -0.3391 0.0941 -0.0071 0.162 Uiso 1 1 calc R .
C36 C -0.1075(15) 0.1830(7) 0.1797(6) 0.179(4) Uani 1 1 d . .
H36 H -0.1045 0.2030 0.2358 0.215 Uiso 1 1 calc R .
C35 C -0.2376(11) 0.1481(7) 0.1183(9) 0.177(4) Uani 1 1 d . U
H35 H -0.3191 0.1457 0.1357 0.212 Uiso 1 1 calc R .
O5W O 1.4297(3) 0.1382(2) 0.6100(2) 0.1063(10) Uani 1 1 d . .
H5WA H 1.4515 0.1079 0.6490 0.159 Uiso 1 1 d G .
H5WB H 1.4923 0.1472 0.5828 0.159 Uiso 1 1 d G .
O2W O 0.7242(3) 0.4829(3) 0.7108(2) 0.1199(12) Uani 1 1 d G .
H2WA H 0.7475 0.5453 0.7165 0.180 Uiso 1 1 d G .
H2WB H 0.7204 0.4574 0.6609 0.180 Uiso 1 1 d G .
O4W O 0.4024(4) 0.1795(3) -0.0764(3) 0.1405(16) Uani 1 1 d . .
H4WA H 0.4647 0.2329 -0.0487 0.211 Uiso 1 1 d G .
H4WB H 0.4412 0.1438 -0.1016 0.211 Uiso 1 1 d G .
O3W O 0.5398(5) 0.6922(6) 0.2299(5) 0.247(4) Uani 1 1 d . U
H3WA H 0.4688 0.6579 0.2435 0.370 Uiso 1 1 d G .
H3WB H 0.5343 0.7499 0.2291 0.370 Uiso 1 1 d G .
O6W O 1.5299(9) 0.0935(4) 0.8171(6) 0.242(4) Uani 1 1 d . U
H6WA H 1.5806 0.0713 0.7902 0.364 Uiso 1 1 d G .
H6WB H 1.4539 0.0480 0.8129 0.364 Uiso 1 1 d G .
O7W O -0.409(6) -0.051(4) -0.063(3) 0.73(2) Uani 1 1 d . U
H7WA H -0.3299 -0.0109 -0.0345 1.094 Uiso 1 1 d G .
H7WB H -0.4696 -0.0523 -0.0342 1.094 Uiso 1 1 d G .
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
O1 Zn1 N1 102.75(8) . .
O7 Zn1 O1 124.77(8) . .
O7 Zn1 O12 95.00(8) . 2_656
O7 Zn1 N1 110.25(8) . .
O12 Zn1 O1 116.60(7) 2_656 .
O12 Zn1 N1 106.56(8) 2_656 .
O3 Zn2 O1W 108.54(8) 1_454 .
O9 Zn2 O3 129.61(7) . 1_454
O9 Zn2 O6 113.39(8) . 1_554
O9 Zn2 O1W 101.85(8) . .
O6 Zn2 O3 100.21(7) 1_554 1_454
O6 Zn2 O1W 99.54(8) 1_554 .
C7 O1 Zn1 108.69(15) . .
C8 O3 Zn2 102.07(15) . 1_656
C16 O7 Zn1 133.88(16) . .
C17 O9 Zn2 105.02(15) . .
C18 O12 Zn1 122.81(16) . 2_656
C9 O6 Zn2 113.84(15) . 1_556
Zn2 O1W H1WA 112.4 . .
Zn2 O1W H1WB 111.8 . .
H1WA O1W H1WB 106.7 . .
C24 N1 Zn1 126.57(17) . .
C19 N1 Zn1 127.41(18) . .
C19 N1 C24 105.6(2) . .
C26 N4 H4A 125.4 . .
C26 N4 C31 109.1(3) . .
C31 N4 H4A 125.4 . .
C3 C4 H4 119.4 . .
C3 C4 C5 121.1(2) . .
C5 C4 H4 119.4 . .
C2 C1 C7 121.0(2) . .
C6 C1 C2 119.7(2) . .
C6 C1 C7 119.2(2) . .
C25 N2 H2 126.1 . .
C19 N2 H2 126.1 . .
C19 N2 C25 107.8(2) . .
C1 C2 H2A 120.0 . .
C1 C2 C3 120.0(2) . .
C3 C2 H2A 120.0 . .
C4 C3 C2 119.4(2) . .
C4 C3 C8 119.4(2) . .
C2 C3 C8 121.2(2) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
C10 C15 C14 120.8(2) . .
C15 C14 C13 119.3(2) . .
C15 C14 C18 120.3(2) . .
C13 C14 C18 120.4(2) . .
C15 C10 C16 121.4(2) . .
C11 C10 C15 119.4(2) . .
C11 C10 C16 119.1(2) . .
O1 C7 C1 118.2(2) . .
O2 C7 O1 121.9(2) . .
O2 C7 C1 119.9(2) . .
O3 C8 C3 118.3(2) . .
O4 C8 O3 121.1(2) . .
O4 C8 C3 120.6(2) . .
C14 C13 H13 119.7 . .
C12 C13 C14 120.6(2) . .
C12 C13 H13 119.7 . .
C4 C5 C9 120.6(2) . .
C4 C5 C6 118.7(2) . .
C6 C5 C9 120.6(2) . .
O7 C16 C10 115.8(2) . .
O8 C16 O7 125.5(2) . .
O8 C16 C10 118.6(2) . .
C26 N6 H6A 125.4 . .
C26 N6 C32 109.2(2) . .
C32 N6 H6A 125.4 . .
O6 C9 C5 116.9(2) . .
O5 C9 O6 123.2(2) . .
O5 C9 C5 119.9(2) . .
O12 C18 C14 115.3(2) . .
O11 C18 O12 124.7(2) . .
O11 C18 C14 120.0(2) . .
C13 C12 C11 119.3(2) . .
C13 C12 C17 120.3(2) . .
C11 C12 C17 120.4(2) . .
C33 N7 H7 125.3 . .
C33 N7 C38 109.4(3) . .
C38 N7 H7 125.3 . .
C10 C11 C12 120.6(2) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C1 C6 C5 121.0(2) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
O9 C17 C12 118.0(2) . .
O10 C17 O9 122.0(2) . .
O10 C17 C12 120.0(2) . .
C25 C24 N1 108.2(2) . .
C23 C24 N1 131.1(2) . .
C23 C24 C25 120.6(3) . .
H5A N5 H5B 120.0 . .
C26 N5 H5A 120.0 . .
C26 N5 H5B 120.0 . .
N6 C26 N4 108.8(3) . .
N5 C26 N4 126.6(3) . .
N5 C26 N6 124.6(3) . .
N2 C25 C24 106.2(2) . .
N2 C25 C20 131.9(3) . .
C20 C25 C24 121.9(3) . .
H3A N3 H3B 120.0 . .
C19 N3 H3A 120.0 . .
C19 N3 H3B 120.0 . .
N4 C31 C32 106.2(3) . .
N4 C31 C30 131.9(3) . .
C30 C31 C32 121.9(4) . .
N1 C19 N2 112.2(2) . .
N1 C19 N3 124.4(2) . .
N2 C19 N3 123.3(3) . .
C24 C23 H23 121.3 . .
C24 C23 C22 117.5(3) . .
C22 C23 H23 121.2 . .
C33 N8 H8 125.2 . .
C33 N8 C01O 109.5(3) . .
C01O N8 H8 125.3 . .
H9A N9 H9B 120.0 . .
C33 N9 H9A 120.0 . .
C33 N9 H9B 120.0 . .
N6 C32 C31 106.7(3) . .
N6 C32 C27 131.9(4) . .
C27 C32 C31 121.4(4) . .
N8 C33 N7 108.5(4) . .
N9 C33 N7 126.0(4) . .
N9 C33 N8 125.5(3) . .
C25 C20 H20 121.5 . .
C21 C20 C25 117.0(3) . .
C21 C20 H20 121.5 . .
C31 C30 H30 121.9 . .
C31 C30 C29 116.1(4) . .
C29 C30 H30 122.0 . .
C20 C21 H21 119.2 . .
C20 C21 C22 121.7(3) . .
C22 C21 H21 119.2 . .
C23 C22 H22 119.3 . .
C21 C22 C23 121.3(4) . .
C21 C22 H22 119.3 . .
N7 C38 C01O 105.2(4) . .
C37 C38 N7 131.3(5) . .
C37 C38 C01O 123.4(5) . .
C32 C27 H27 121.7 . .
C28 C27 C32 116.6(5) . .
C28 C27 H27 121.7 . .
N8 C01O C38 107.3(4) . .
N8 C01O C34 131.4(5) . .
C34 C01O C38 121.2(6) . .
C30 C29 H29 119.6 . .
C30 C29 C28 120.8(5) . .
C28 C29 H29 119.6 . .
C27 C28 C29 123.3(5) . .
C27 C28 H28 118.4 . .
C29 C28 H28 118.4 . .
C38 C37 H37 121.7 . .
C38 C37 C36 116.8(7) . .
C36 C37 H37 121.5 . .
C01O C34 H34 122.5 . .
C01O C34 C35 114.8(7) . .
C35 C34 H34 122.7 . .
C37 C36 H36 120.2 . .
C37 C36 C35 119.8(8) . .
C35 C36 H36 120.0 . .
C34 C35 C36 124.0(8) . .
C34 C35 H35 117.9 . .
C36 C35 H35 118.1 . .
H5WA O5W H5WB 109.5 . .
H2WA O2W H2WB 109.4 . .
H4WA O4W H4WB 109.5 . .
H3WA O3W H3WB 109.5 . .
H6WA O6W H6WB 109.5 . .
H7WA O7W H7WB 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 1.9759(16) .
Zn1 O7 1.9512(16) .
Zn1 O12 1.9668(17) 2_656
Zn1 N1 1.979(2) .
Zn2 O3 2.0211(17) 1_454
Zn2 O9 1.9767(16) .
Zn2 O6 1.9855(17) 1_554
Zn2 O1W 2.025(2) .
O1 C7 1.263(3) .
O3 Zn2 2.0211(17) 1_656
O3 C8 1.283(3) .
O7 C16 1.273(3) .
O9 C17 1.264(3) .
O12 Zn1 1.9669(17) 2_656
O12 C18 1.266(3) .
O6 Zn2 1.9856(17) 1_556
O6 C9 1.282(3) .
O1W H1WA 0.8939 .
O1W H1WB 0.8926 .
O10 C17 1.243(3) .
O4 C8 1.228(3) .
O11 C18 1.232(3) .
O2 C7 1.237(3) .
O5 C9 1.221(3) .
O8 C16 1.223(3) .
N1 C24 1.398(3) .
N1 C19 1.325(3) .
N4 H4A 0.8600 .
N4 C26 1.342(4) .
N4 C31 1.375(4) .
C4 H4 0.9300 .
C4 C3 1.385(3) .
C4 C5 1.387(3) .
C1 C2 1.387(3) .
C1 C7 1.497(3) .
C1 C6 1.384(3) .
N2 H2 0.8600 .
N2 C25 1.374(4) .
N2 C19 1.335(4) .
C2 H2A 0.9300 .
C2 C3 1.394(3) .
C3 C8 1.499(3) .
C15 H15 0.9300 .
C15 C14 1.388(3) .
C15 C10 1.384(3) .
C14 C13 1.389(3) .
C14 C18 1.505(3) .
C10 C16 1.505(3) .
C10 C11 1.384(3) .
C13 H13 0.9300 .
C13 C12 1.384(3) .
C5 C9 1.498(3) .
C5 C6 1.387(3) .
N6 H6A 0.8600 .
N6 C26 1.326(4) .
N6 C32 1.376(4) .
C12 C11 1.393(3) .
C12 C17 1.493(3) .
N7 H7 0.8600 .
N7 C33 1.345(4) .
N7 C38 1.374(5) .
C11 H11 0.9300 .
C6 H6 0.9300 .
C24 C25 1.388(4) .
C24 C23 1.372(4) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
N5 C26 1.313(4) .
C25 C20 1.388(4) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
N3 C19 1.345(4) .
C31 C32 1.390(5) .
C31 C30 1.378(5) .
C23 H23 0.9300 .
C23 C22 1.386(4) .
N8 H8 0.8600 .
N8 C33 1.327(5) .
N8 C01O 1.357(6) .
N9 H9A 0.8600 .
N9 H9B 0.8600 .
N9 C33 1.308(5) .
C32 C27 1.381(6) .
C20 H20 0.9300 .
C20 C21 1.363(6) .
C30 H30 0.9300 .
C30 C29 1.386(7) .
C21 H21 0.9300 .
C21 C22 1.384(6) .
C22 H22 0.9300 .
C38 C01O 1.403(6) .
C38 C37 1.372(7) .
C27 H27 0.9300 .
C27 C28 1.339(7) .
C01O C34 1.376(8) .
C29 H29 0.9300 .
C29 C28 1.391(8) .
C28 H28 0.9300 .
C37 H37 0.9300 .
C37 C36 1.374(11) .
C34 H34 0.9300 .
C34 C35 1.399(12) .
C36 H36 0.9300 .
C36 C35 1.406(13) .
C35 H35 0.9300 .
O5W H5WA 0.8498 .
O5W H5WB 0.8499 .
O2W H2WA 0.8504 .
O2W H2WB 0.8497 .
O4W H4WA 0.8500 .
O4W H4WB 0.8499 .
O3W H3WA 0.8501 .
O3W H3WB 0.8501 .
O6W H6WA 0.8500 .
O6W H6WB 0.8499 .
O7W H7WA 0.8495 .
O7W H7WB 0.8501 .
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
Zn1 O1 C7 O2 -15.4(3) .
Zn1 O1 C7 C1 162.57(18) .
Zn1 O7 C16 O8 -41.9(4) .
Zn1 O7 C16 C10 136.9(2) .
Zn1 O12 C18 O11 -4.9(4) 2_656
Zn1 O12 C18 C14 174.02(15) 2_656
Zn1 N1 C24 C25 -173.54(18) .
Zn1 N1 C24 C23 6.5(4) .
Zn1 N1 C19 N2 173.24(19) .
Zn1 N1 C19 N3 -5.2(4) .
Zn2 O3 C8 O4 4.4(3) 1_656
Zn2 O3 C8 C3 -173.49(18) 1_656
Zn2 O9 C17 O10 -0.7(3) .
Zn2 O9 C17 C12 178.38(18) .
Zn2 O6 C9 O5 6.9(4) 1_556
Zn2 O6 C9 C5 -172.26(17) 1_556
N1 C24 C25 N2 0.6(3) .
N1 C24 C25 C20 -179.6(3) .
N1 C24 C23 C22 178.9(3) .
N4 C31 C32 N6 -0.1(3) .
N4 C31 C32 C27 -178.2(3) .
N4 C31 C30 C29 179.1(3) .
C4 C3 C8 O3 173.9(2) .
C4 C3 C8 O4 -4.0(4) .
C4 C5 C9 O6 -179.3(2) .
C4 C5 C9 O5 1.4(4) .
C4 C5 C6 C1 0.0(4) .
C1 C2 C3 C4 -1.3(4) .
C1 C2 C3 C8 178.7(2) .
N2 C25 C20 C21 -179.6(4) .
C2 C1 C7 O1 -5.6(4) .
C2 C1 C7 O2 172.5(3) .
C2 C1 C6 C5 -0.3(4) .
C2 C3 C8 O3 -6.1(4) .
C2 C3 C8 O4 176.0(2) .
C3 C4 C5 C9 -178.4(2) .
C3 C4 C5 C6 -0.3(4) .
C15 C14 C13 C12 -0.2(4) .
C15 C14 C18 O12 -7.7(3) .
C15 C14 C18 O11 171.2(3) .
C15 C10 C16 O7 -8.8(3) .
C15 C10 C16 O8 170.1(3) .
C15 C10 C11 C12 -0.4(4) .
C14 C15 C10 C16 -175.8(2) .
C14 C15 C10 C11 -0.2(4) .
C14 C13 C12 C11 -0.3(4) .
C14 C13 C12 C17 178.5(2) .
C10 C15 C14 C13 0.5(4) .
C10 C15 C14 C18 -179.6(2) .
C7 C1 C2 C3 -176.7(2) .
C7 C1 C6 C5 177.4(2) .
C13 C14 C18 O12 172.2(2) .
C13 C14 C18 O11 -8.9(4) .
C13 C12 C11 C10 0.6(4) .
C13 C12 C17 O9 171.8(2) .
C13 C12 C17 O10 -9.1(4) .
C5 C4 C3 C2 1.0(4) .
C5 C4 C3 C8 -179.0(2) .
C16 C10 C11 C12 175.3(2) .
N6 C32 C27 C28 -178.9(4) .
C9 C5 C6 C1 178.1(2) .
C18 C14 C13 C12 179.9(2) .
N7 C38 C01O N8 -0.8(4) .
N7 C38 C01O C34 -177.5(4) .
N7 C38 C37 C36 176.8(5) .
C11 C10 C16 O7 175.7(2) .
C11 C10 C16 O8 -5.4(4) .
C11 C12 C17 O9 -9.4(4) .
C11 C12 C17 O10 169.7(3) .
C6 C1 C2 C3 1.0(4) .
C6 C1 C7 O1 176.8(2) .
C6 C1 C7 O2 -5.2(4) .
C6 C5 C9 O6 2.6(4) .
C6 C5 C9 O5 -176.7(3) .
C17 C12 C11 C10 -178.2(2) .
C24 N1 C19 N2 0.4(3) .
C24 N1 C19 N3 -178.1(3) .
C24 C25 C20 C21 0.6(5) .
C24 C23 C22 C21 0.8(5) .
C26 N4 C31 C32 0.0(3) .
C26 N4 C31 C30 -179.2(3) .
C26 N6 C32 C31 0.1(3) .
C26 N6 C32 C27 178.0(4) .
C25 N2 C19 N1 0.0(3) .
C25 N2 C19 N3 178.5(3) .
C25 C24 C23 C22 -1.1(4) .
C25 C20 C21 C22 -0.9(6) .
C31 N4 C26 N6 0.0(3) .
C31 N4 C26 N5 177.6(3) .
C31 C32 C27 C28 -1.3(6) .
C31 C30 C29 C28 -0.9(6) .
C19 N1 C24 C25 -0.6(3) .
C19 N1 C24 C23 179.4(3) .
C19 N2 C25 C24 -0.4(3) .
C19 N2 C25 C20 179.8(3) .
C23 C24 C25 N2 -179.4(3) .
C23 C24 C25 C20 0.4(4) .
N8 C01O C34 C35 -175.9(5) .
C32 N6 C26 N4 -0.1(3) .
C32 N6 C26 N5 -177.7(3) .
C32 C31 C30 C29 0.0(5) .
C32 C27 C28 C29 0.4(7) .
C33 N7 C38 C01O 1.8(4) .
C33 N7 C38 C37 -175.9(4) .
C33 N8 C01O C38 -0.5(4) .
C33 N8 C01O C34 175.8(5) .
C20 C21 C22 C23 0.2(6) .
C30 C31 C32 N6 179.2(3) .
C30 C31 C32 C27 1.1(5) .
C30 C29 C28 C27 0.7(8) .
C38 N7 C33 N8 -2.1(4) .
C38 N7 C33 N9 177.4(3) .
C38 C01O C34 C35 -0.1(8) .
C38 C37 C36 C35 0.4(10) .
C01O N8 C33 N7 1.6(4) .
C01O N8 C33 N9 -178.0(4) .
C01O C38 C37 C36 -0.5(8) .
C01O C34 C35 C36 0.0(11) .
C37 C38 C01O N8 177.1(4) .
C37 C38 C01O C34 0.4(7) .
C37 C36 C35 C34 -0.2(13) .
