#------------------------------------------------------------------------------
#$Date: 2016-12-19 12:49:07 +0200 (Mon, 19 Dec 2016) $
#$Revision: 189226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/72/7227279.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_7227279
loop_
_publ_author_name
'Ye, Yingxiang'
'Wu, Xiuzhen'
'Yao, Zizhu'
'Wu, Ling'
'Cai, Zetao'
'Wang, Lihua'
'Ma, Xiuling'
'Chen, Qian-Huo'
'Zhang, Zhangjing'
'Xiang, Shengchang'
_publ_section_title
;
 Metal--organic frameworks with a large breathing effect to host hydroxyl
 compounds for high anhydrous proton conductivity over a wide temperature
 range from subzero to 125 Â°C
;
_journal_issue                   11
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              4062
_journal_page_last               4070
_journal_paper_doi               10.1039/c5ta10765b
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C20 H12 N6 O8 Zn3, C6 H6 O2, 2(C4 H9 N O)'
_chemical_formula_sum            'C34 H36 N8 O12 Zn3'
_chemical_formula_weight         944.82
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_date             2015-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                117.938(8)
_cell_angle_beta                 100.535(5)
_cell_angle_gamma                98.517(5)
_cell_formula_units_Z            1
_cell_length_a                   9.1768(5)
_cell_length_b                   10.9017(8)
_cell_length_c                   11.3961(9)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.9860
_cell_measurement_theta_min      4.5610
_cell_volume                     953.71(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      nitrogen
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5749   38.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5749  125.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5749   19.0000 -120.0000 121

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749 -125.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749 -125.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   30.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00  139.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 14 omega   33.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega   30.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
 18 omega   24.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   30.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 20 omega    8.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749   77.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 21 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749   57.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 22 omega    8.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749   77.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 23 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749   57.0000  150.0000 102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0697656000
_diffrn_orient_matrix_UB_12      0.0368720000
_diffrn_orient_matrix_UB_13      0.1500008000
_diffrn_orient_matrix_UB_21      -0.1574469000
_diffrn_orient_matrix_UB_22      0.0092905000
_diffrn_orient_matrix_UB_23      0.0273397000
_diffrn_orient_matrix_UB_31      -0.0421545000
_diffrn_orient_matrix_UB_32      -0.1616715000
_diffrn_orient_matrix_UB_33      -0.0479028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6234
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.587
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1632P)²+2.8077P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2326
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5139
_reflns_number_total             6234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta10765b2.cif
_cod_data_source_block           FJU-31-Hq-lt
_cod_original_cell_volume        953.72(13)
_cod_database_code               7227279
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C1 H1 O1 N1 Zn1'
_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.
;
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.557(2) 0.443(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C14-O6
 1.3 with sigma of 0.02
 O6-C14
 1.2 with sigma of 0.02
 O6_$1-C14_$1
 1.3 with sigma of 0.02
 O6_$1-C14_$1
 1.4 with sigma of 0.02
 C14_$1-O6_$1
 1.4 with sigma of 0.02
 C11-C12
 1.5 with sigma of 0.02
 C11-C12
 1.5 with sigma of 0.02
 N4-C10
 1.3 with sigma of 0.02
 N4-C9
 1.3 with sigma of 0.02
 C15-C13
 1.35 with sigma of 0.02
 C15-C13
 1.4 with sigma of 0.02
4. Rigid bond restraints
 C14, O6, C15, C13, C13, C15, C14, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, N2, N3, C17, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C9, N4, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, N4, C10, C11, O5, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C13 \\sim O6 \\sim C14 \\sim C15 \\sim C13 \\sim C15 \\sim C14 \\sim O6: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N1 \\sim N2 \\sim N3 \\sim C17 \\sim C16: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C9 \\sim N4 \\sim C10 \\sim C11 \\sim O5 \\sim C12: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
6.a Riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C3(H3), C16(H16), C17(H17), C15(H15), C13(H13)
6.c Tetrahedral OH refined with riding coordinates:
 O6(H6)
;
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.30986(8) 0.37463(8) 0.37705(7) 0.0154(3) Uani 1 1 d . . . . .
Zn1 Zn 0.0000 0.5000 0.5000 0.0145(3) Uani 1 2 d S T P . .
O1 O 0.2034(6) 0.3905(5) 0.2252(5) 0.0241(10) Uani 1 1 d . . . . .
O3 O 0.2415(6) 0.2137(5) 0.4036(5) 0.0247(10) Uani 1 1 d . . . . .
O2 O 0.0398(5) 0.5064(5) 0.3269(5) 0.0226(10) Uani 1 1 d . . . . .
O4 O 0.0316(6) 0.2910(5) 0.4224(5) 0.0247(10) Uani 1 1 d . . . . .
N2 N 0.3473(5) 0.5555(5) 0.5604(5) 0.0153(10) Uani 1 1 d . U . . .
C4 C -0.0667(9) 0.5491(9) 0.1084(8) 0.0312(16) Uani 1 1 d . . . . .
H4 H -0.1116 0.5815 0.1805 0.037 Uiso 1 1 calc R . . . .
N1 N 0.2322(6) 0.5967(6) 0.6125(6) 0.0205(11) Uani 1 1 d . U . . .
N3 N 0.4824(6) 0.6407(6) 0.6553(5) 0.0213(11) Uani 1 1 d . U . . .
C7 C 0.1308(9) -0.0019(8) 0.4564(9) 0.0307(16) Uani 1 1 d . . . . .
H7 H 0.2197 -0.0024 0.4282 0.037 Uiso 1 1 calc R . . . .
C5 C 0.1120(8) 0.2095(7) 0.4279(7) 0.0210(13) Uani 1 1 d . . . . .
C8 C -0.0770(10) 0.1037(9) 0.5099(9) 0.0337(17) Uani 1 1 d . . . . .
H8 H -0.1280 0.1736 0.5178 0.040 Uiso 1 1 calc R . . . .
C3 C 0.1138(9) 0.4294(9) 0.0014(7) 0.0275(15) Uani 1 1 d . . . . .
H3 H 0.1897 0.3816 0.0021 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2955(9) 0.7100(9) 0.7414(7) 0.0363(18) Uani 1 1 d . U . . .
H16 H 0.2425 0.7607 0.8022 0.044 Uiso 1 1 calc R . . . .
C6 C 0.0535(8) 0.1004(7) 0.4644(7) 0.0217(13) Uani 1 1 d . . . . .
C1 C 0.0983(8) 0.4569(7) 0.2306(6) 0.0197(13) Uani 1 1 d . . . . .
C2 C 0.0487(8) 0.4784(7) 0.1110(7) 0.0208(13) Uani 1 1 d . . . . .
C17 C 0.4513(9) 0.7377(9) 0.7674(8) 0.0383(19) Uani 1 1 d . U . . .
H17 H 0.5235 0.8112 0.8490 0.046 Uiso 1 1 calc R . . . .
O6 O -0.2715(17) -0.0307(18) 0.0392(17) 0.170(7) Uani 1 1 d D U . . .
H6 H -0.2930 -0.0953 0.0562 0.255 Uiso 1 1 calc R . . . .
C15 C 0.023(3) 0.0607(19) -0.0766(17) 0.109(5) Uani 1 1 d D U . . .
H15 H 0.0400 0.1001 -0.1314 0.131 Uiso 1 1 calc R . . . .
C13 C -0.112(3) 0.0486(18) -0.0464(18) 0.114(5) Uani 1 1 d D U . . .
H13 H -0.1899 0.0832 -0.0752 0.137 Uiso 1 1 calc R . . . .
C14 C -0.129(2) -0.0162(17) 0.0274(19) 0.108(5) Uani 1 1 d D U . . .
C9 C 0.4338(14) 0.4030(14) 0.7917(13) 0.065(3) Uani 1 1 d D U . . .
H9A H 0.3860 0.4096 0.8508 0.097 Uiso 1 1 d R . . . .
H9B H 0.5115 0.4756 0.8293 0.097 Uiso 1 1 d R . . . .
H9C H 0.3741 0.4004 0.7236 0.097 Uiso 1 1 d R . . . .
N4 N 0.4847(15) 0.2742(14) 0.7469(15) 0.082(3) Uani 1 1 d D U . . .
C10 C 0.5676(18) 0.2361(18) 0.6426(16) 0.088(4) Uani 1 1 d D U . . .
H10A H 0.5896 0.1572 0.6237 0.133 Uiso 1 1 d R . . . .
H10B H 0.5126 0.2278 0.5692 0.133 Uiso 1 1 d R . . . .
H10C H 0.6500 0.3031 0.6750 0.133 Uiso 1 1 d R . . . .
O5 O 0.365(2) 0.229(2) 0.879(2) 0.152(7) Uani 1 1 d . U . . .
C12 C 0.519(4) 0.068(3) 0.745(3) 0.194(14) Uani 1 1 d D U . . .
H12A H 0.4874 0.0180 0.7785 0.291 Uiso 1 1 d R . . . .
H12B H 0.4855 0.0187 0.6568 0.291 Uiso 1 1 d R . . . .
H12C H 0.6170 0.0926 0.7693 0.291 Uiso 1 1 d R . . . .
C11 C 0.446(2) 0.189(2) 0.792(3) 0.111(5) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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 Zn2 O3 123.0(2) . .
O1 Zn2 N2 111.6(2) . .
O1 Zn2 N3 103.3(2) . 2_666
O3 Zn2 N2 106.5(2) . .
O3 Zn2 N3 104.1(2) . 2_666
N2 Zn2 N3 107.1(2) . 2_666
O2 Zn1 O2 180.0 . 2_566
O2 Zn1 O4 88.70(18) 2_566 .
O2 Zn1 O4 91.30(18) . .
O2 Zn1 O4 88.70(18) . 2_566
O2 Zn1 O4 91.30(18) 2_566 2_566
O4 Zn1 O4 180.0 2_566 .
N1 Zn1 O2 91.8(2) 2_566 2_566
N1 Zn1 O2 88.2(2) . 2_566
N1 Zn1 O2 88.2(2) 2_566 .
N1 Zn1 O2 91.8(2) . .
N1 Zn1 O4 87.9(2) . 2_566
N1 Zn1 O4 92.1(2) 2_566 2_566
N1 Zn1 O4 92.1(2) . .
N1 Zn1 O4 87.9(2) 2_566 .
N1 Zn1 N1 180.0 . 2_566
C1 O1 Zn2 124.0(4) . .
C5 O3 Zn2 112.0(4) . .
C1 O2 Zn1 145.9(4) . .
C5 O4 Zn1 149.8(5) . .
N1 N2 Zn2 122.0(4) . .
N1 N2 N3 109.6(5) . .
N3 N2 Zn2 127.9(4) . .
C3 C4 C2 120.1(6) 2_565 .
N2 N1 Zn1 123.5(4) . .
N2 N1 C16 107.4(5) . .
C16 N1 Zn1 129.1(5) . .
N2 N3 Zn2 124.4(4) . 2_666
C17 N3 Zn2 128.4(5) . 2_666
C17 N3 N2 107.2(5) . .
C6 C7 C8 120.7(7) . 2_556
O3 C5 C6 117.5(6) . .
O4 C5 O3 123.6(6) . .
O4 C5 C6 118.9(6) . .
C6 C8 C7 119.5(7) . 2_556
C4 C3 C2 120.7(7) 2_565 .
N1 C16 C17 107.7(6) . .
C7 C6 C5 120.4(6) . .
C7 C6 C8 119.7(6) . .
C8 C6 C5 119.8(6) . .
O1 C1 C2 115.6(5) . .
O2 C1 O1 125.6(6) . .
O2 C1 C2 118.8(6) . .
C4 C2 C1 119.2(6) . .
C3 C2 C4 119.2(6) . .
C3 C2 C1 121.6(6) . .
N3 C17 C16 108.1(6) . .
C14 C15 C13 118.5(19) 2 .
C14 C13 C15 116.2(18) . .
O6 C14 C13 109(2) . .
C15 C14 O6 125(2) 2 .
C15 C14 C13 125.2(17) 2 .
C9 N4 C10 119.2(12) . .
C11 N4 C9 119.3(13) . .
C11 N4 C10 121.3(14) . .
N4 C11 C12 111.9(19) . .
O5 C11 N4 116.3(15) . .
O5 C11 C12 131(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 O1 1.922(4) .
Zn2 O3 1.950(5) .
Zn2 N2 2.012(5) .
Zn2 N3 2.023(5) 2_666
Zn1 O2 2.102(4) .
Zn1 O2 2.102(4) 2_566
Zn1 O4 2.112(5) 2_566
Zn1 O4 2.112(5) .
Zn1 N1 2.089(5) .
Zn1 N1 2.089(5) 2_566
O1 C1 1.283(8) .
O3 C5 1.268(9) .
O2 C1 1.236(8) .
O4 C5 1.252(8) .
N2 N1 1.337(7) .
N2 N3 1.340(7) .
C4 C3 1.384(10) 2_565
C4 C2 1.402(10) .
N1 C16 1.341(9) .
N3 Zn2 2.023(5) 2_666
N3 C17 1.338(9) .
C7 C8 1.389(10) 2_556
C7 C6 1.385(10) .
C5 C6 1.494(9) .
C8 C7 1.389(10) 2_556
C8 C6 1.388(11) .
C3 C4 1.384(10) 2_565
C3 C2 1.395(10) .
C16 C17 1.363(11) .
C1 C2 1.492(9) .
O6 C14 1.336(11) .
C15 C13 1.353(17) .
C15 C14 1.30(2) 2
C13 C14 1.34(3) .
C14 C15 1.30(2) 2
C9 N4 1.436(15) .
N4 C10 1.458(16) .
N4 C11 1.30(2) .
O5 C11 1.29(2) .
C12 C11 1.482(16) .
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5568 8009 2747
2 0.4432 7994 2746
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.557(2)
2 0.443(2)
