#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:41:45 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177798 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/76/7037660.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_7037660
loop_
_publ_author_name
'Cadman, Laura K.'
'Bristow, Jessica K.'
'Stubbs, Naomi E.'
'Tiana, Davide'
'Mahon, Mary F.'
'Walsh, Aron'
'Burrows, Andrew D.'
_publ_section_title
;
 Compositional control of pore geometry in multivariate metal-organic
 frameworks: an experimental and computational study.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4316
_journal_page_last               4326
_journal_paper_doi               10.1039/c5dt04045k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '0.25(C88 H48 N9.6 O32 Zn8)'
_chemical_formula_sum            'C29.8 H38.6 N5 O10.6 Zn2'
_chemical_formula_weight         767.19
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9813(3)
_cell_length_b                   14.9813(3)
_cell_length_c                   19.2011(6)
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.4540
_cell_measurement_theta_min      4.6060
_cell_volume                     4309.48(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14611
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.930
_diffrn_reflns_theta_min         5.473
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
_exptl_special_details 
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             1589
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.099
_refine_diff_density_max         2.067
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2088
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0650
_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)+(0.1386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1489
_reflns_number_total             2088
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;
TITL s14adb5 in P4/ncc
REM 20:80 ratio NH2-BDC:BDC
CELL 1.54184 14.981335 14.981335 19.201084 90 90 90
ZERR 4 0.000291 0.000291 0.000556 0 0 0
LATT 1
SYMM 0.5-Y,+X,+Z
SYMM 0.5-X,0.5-Y,+Z
SYMM +Y,0.5-X,+Z
SYMM 0.5+X,-Y,0.5-Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+Y,0.5+X,0.5-Z
SYMM -Y,-X,0.5-Z
SFAC C H N O Zn
UNIT 119.2 154.4 20 42.4 8
EQIV $1 -Y,-X,0.5-Z
EQIV $2 0.5-Y,+X,+Z
EQIV $3 +Y,0.5-X,+Z
DFIX 1.38 N3A C6 N3 C5
SADI 0.005 N3A C4 N3A C5_$1 N3 C4 N3 C6_$1
FLAT C3 C4 C5 C6 N3 N3A
ISOR 0.015 0.01 C9 C10 C7 C8 N3 N3A
 
L.S. 10 0 53
PLAN  3
SIZE 0.163 0.129 0.099
TEMP -123
FREE C7 C7_$3
FREE C7 C7_$2
FREE C7 C7_$1
FREE C10 C10_$3
FREE C10 C10_$2
FREE C10 C10_$1
FREE C9 C9_$3
FREE C9 C9_$2
FREE C9 C9_$1
FREE C8 C8_$3
FREE C8 C8_$2
FREE C8 C8_$1
GRID
BOND $H
CONF
MORE -1
ABIN
fmap 2
acta
MERG 2
SHEL 50 0
OMIT 1 3 2
OMIT 1 3 3
OMIT 1 8 5
OMIT 0 4 2
OMIT 4 6 4
OMIT 1 2 5
REM <olex2.extras>
REM <HklSrc "%.\\s14adb5.hkl">
REM </olex2.extras>
 
WGHT    0.138600
FVAR       2.56577
ZN1   5    0.250000    0.250000    0.318875    10.25000    0.01945    0.01945 =
         0.01698    0.00000    0.00000    0.00000
ZN2   5    0.250000    0.250000    0.165667    10.25000    0.01948    0.01948 =
         0.01602    0.00000    0.00000    0.00000
N2    3    0.250000    0.250000    0.058883    10.25000    0.02082    0.02082 =
         0.01599    0.00000    0.00000    0.00000
N1    3    0.250000    0.250000    0.424523    10.25000    0.01745    0.01745 =
         0.02066    0.00000    0.00000    0.00000
O1    4    0.209144    0.122679    0.298640    11.00000    0.04343    0.02838 =
         0.03014    0.00511   -0.01194   -0.00987
O2    4    0.184887    0.133587    0.184802    11.00000    0.04581    0.03153 =
         0.02718   -0.00050    0.00568   -0.01461
C3    1    0.174041    0.096720    0.243209    11.00000    0.02483    0.01896 =
         0.03061    0.00136   -0.00039   -0.00228
PART 2
C10   1    0.306427    0.176480    0.031334    10.37500    0.06757    0.05774 =
         0.01629    0.00347   -0.00041    0.04952
AFIX  23
H10A  2    0.280796    0.118362    0.045555    10.37500   -1.20000
H10B  2    0.367137    0.181041    0.051384    10.37500   -1.20000
AFIX   0
C7    1    0.319368    0.187818    0.452248    10.37500    0.06370    0.06779 =
         0.03729    0.01069    0.00714    0.05803
AFIX  23
H7A   2    0.378288    0.203484    0.432357    10.37500   -1.20000
H7B   2    0.304960    0.125914    0.438137    10.37500   -1.20000
AFIX   0
PART 0
C4    1    0.112137    0.018735    0.246658    11.00000    0.02469    0.02157 =
         0.02099   -0.00063   -0.00183   -0.00332
C5    1    0.083358   -0.013420    0.311246    11.00000    0.03144    0.03522 =
         0.02084   -0.00049   -0.00361   -0.00534
C6    1    0.077985   -0.018192    0.185477    11.00000    0.03282    0.03443 =
         0.01998   -0.00321    0.00314   -0.00743
PART 1
C9    1    0.340083    0.238493    0.032175    10.37500    0.01798    0.09580 =
         0.02404    0.00891    0.00463    0.00625
AFIX  23
H9A   2    0.362128    0.177935    0.043577    10.37500   -1.20000
H9B   2    0.380565    0.282621    0.053977    10.37500   -1.20000
AFIX   0
C8    1    0.338973    0.248253    0.452173    10.37500    0.02283    0.09519 =
         0.02921    0.00160   -0.00012   -0.01099
AFIX  23
H8A   2    0.374668    0.296015    0.429946    10.37500   -1.20000
H8B   2    0.367120    0.190312    0.440668    10.37500   -1.20000
AFIX   0
PART 0
N3A   3    0.113561    0.006209    0.123454    10.06500    0.04143    0.03452 =
         0.04779   -0.00613   -0.00546   -0.00695
N3    3    0.112695    0.027317    0.370028    10.03500    0.03139    0.03601 =
         0.03576    0.00180    0.00410   -0.00435
HKLF 4
 
REM  s14adb5 in P4/ncc
REM R1 =  0.0650 for    1489 Fo > 4sig(Fo)  and  0.0810 for all    2088 data
REM    121 parameters refined using     47 restraints
 
END  
     
WGHT      0.1387      0.0000 

REM Highest difference peak  2.067,  deepest hole -0.761,  1-sigma level  0.117
Q1    1   0.2500  0.2500  0.2009  10.25000  0.05    2.07
Q2    1   0.2500  0.2500  0.3581  10.25000  0.05    1.78
Q3    1   0.2500  0.2500  0.0952  10.25000  0.05    0.82

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0650 for 1489 Fo > 4sig(Fo) and 0.0810 for all 16057 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 2.07, deepest hole -0.76
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0810
  REM R1_gt = 0.0650
  REM wR_ref = 0.2081
  REM GOOF = 1.047
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 16057
  REM Reflections_gt = 1489
  REM Parameters = n/a
  REM Hole = -0.76
  REM Peak = 2.07
  REM Flack = n/a
  
  
;
_cod_data_source_file            c5dt04045k2.cif
_cod_data_source_block           s14adb5_sq
_cod_depositor_comments
'Adding full bibliography for 7037655--7037663.cif.'
_cod_original_cell_volume        4309.5(2)
_cod_original_formula_sum        'C29.80 H38.60 N5 O10.60 Zn2'
_cod_database_code               7037660
_shelxl_version_number           2014-3
_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.
;
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.758
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 N3A-C6 = N3-C5
 1.38 with sigma of 0.02
 N3A-C4 \\sim N3A-C5_$1 \\sim N3-C4 \\sim N3-C6_$1
 with sigma of 0.005
3. Restrained planarity
 C3, C4, C5, C6, N3, N3A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(N3) \\sim Ueq, Uanis(N3A) \\sim Ueq: with sigma of 0.015 and sigma
for terminal atoms of 0.01
5. Others
 Fixed Sof: C10(0.375) H10A(0.375) H10B(0.375) C7(0.375) H7A(0.375) H7B(0.375)
 C9(0.375) H9A(0.375) H9B(0.375) C8(0.375) H8A(0.375) H8B(0.375) N3A(0.065)
 N3(0.035)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B)
;
_shelx_fab_checksum              6428
_shelx_fab_file
;
    0    0    4      0.43      0.00
    0    0    6     84.09      0.00
    0    0    8     93.59      0.00
    0    0   16      2.83      0.00
    0    0   18     -0.58      0.00
    0    0   20      2.17      0.00
    0    0   22      4.12      0.00
    0    1    2      0.16      0.00
    0    1    4      3.87      0.00
    0    1    6     10.42      0.00
    0    1    8      7.61      0.00
    0    1   10      3.75      0.00
    0    1   16      2.77      0.00
    0    1   18      0.75      0.00
    0    1   20     -0.07      0.00
    0    1   22      0.65      0.00
    1    1    2     45.78      0.00
    1    1    4    -17.99      0.00
    1    1    6     -4.87      0.00
    1    1    8     15.51      0.00
    1    1   10      0.06      0.00
    1    1   16     -2.02      0.00
    1    1   18     -1.68      0.00
    1    1   20     -0.96      0.00
    1    1   22      1.30      0.00
    0    2    2     82.25      0.00
    0    2    4     31.38      0.00
    0    2    6     49.29      0.00
    0    2    8     24.59      0.00
    0    2   10     16.23      0.00
    0    2   16      2.38      0.00
    0    2   18      1.38      0.00
    0    2   20      3.41      0.00
    0    2   22      0.97      0.00
    1    2    1   -159.16      0.00
    1    2    2     -0.30      0.00
    1    2    3   -127.59      0.00
    1    2    4      2.96      0.00
    1    2    5      6.74      0.00
    1    2    6     11.19      0.00
    1    2    7     -3.53      0.00
    1    2    8      7.38      0.00
    1    2    9    -22.58      0.00
    1    2   10      3.06      0.00
    1    2   11    -13.05      0.00
    1    2   15     -1.83      0.00
    1    2   16      2.92      0.00
    1    2   17      1.00      0.00
    1    2   18      0.63      0.00
    1    2   19      3.15      0.00
    1    2   20     -0.29      0.00
    1    2   21      0.77      0.00
    1    2   22      0.89      0.00
    1    2   23     -1.41      0.00
    2    2    0    -35.31      0.00
    2    2    2     13.77      0.00
    2    2    4     76.35      0.00
    2    2    6    -11.65      0.00
    2    2    8    -13.93      0.00
    2    2   10      1.00      0.00
    2    2   16     -3.45      0.00
    2    2   18      1.78      0.00
    2    2   20      0.53      0.00
    2    2   22     -0.18      0.00
    0    3    2      4.43      0.00
    0    3    4      6.16      0.00
    0    3    6     -0.15      0.00
    0    3    8      3.77      0.00
    0    3   10      3.87      0.00
    0    3   12      7.64      0.00
    0    3   16     -2.02      0.00
    0    3   18     -0.43      0.00
    0    3   20      0.66      0.00
    0    3   22     -0.46      0.00
    1    3    0    140.15      0.00
    1    3    1     16.97      0.00
    1    3    4    -51.98      0.00
    1    3    5     21.40      0.00
    1    3    6      9.41      0.00
    1    3    7      9.21      0.00
    1    3    8     11.25      0.00
    1    3    9      4.00      0.00
    1    3   10      5.56      0.00
    1    3   11      3.41      0.00
    1    3   15      1.94      0.00
    1    3   16     -1.07      0.00
    1    3   17      0.04      0.00
    1    3   18     -2.07      0.00
    1    3   19      0.51      0.00
    1    3   20      1.87      0.00
    1    3   21      0.32      0.00
    1    3   22      1.38      0.00
    1    3   23     -2.26      0.00
    2    3    1    -64.98      0.00
    2    3    2      2.60      0.00
    2    3    3    -33.92      0.00
    2    3    4      1.97      0.00
    2    3    5     19.49      0.00
    2    3    6      3.81      0.00
    2    3    7     22.47      0.00
    2    3    8      4.25      0.00
    2    3    9     11.77      0.00
    2    3   10      2.14      0.00
    2    3   11      3.25      0.00
    2    3   12     -0.06      0.00
    2    3   14      1.63      0.00
    2    3   15      2.41      0.00
    2    3   16     -0.48      0.00
    2    3   17      3.15      0.00
    2    3   18     -0.67      0.00
    2    3   19      2.37      0.00
    2    3   20     -0.06      0.00
    2    3   21      1.52      0.00
    2    3   22      0.69      0.00
    2    3   23     -1.13      0.00
    3    3    0     79.88      0.00
    3    3    2     47.19      0.00
    3    3    4     39.14      0.00
    3    3    6    -14.81      0.00
    3    3    8     -3.46      0.00
    3    3   10      6.66      0.00
    3    3   12      0.05      0.00
    3    3   14     -8.79      0.00
    3    3   16     -8.05      0.00
    3    3   18      1.89      0.00
    3    3   20      4.61      0.00
    3    3   22      0.08      0.00
    0    4    0    -99.55      0.00
    0    4    4     46.37      0.00
    0    4    6     14.30      0.00
    0    4    8      6.67      0.00
    0    4   10     -9.73      0.00
    0    4   12     -8.06      0.00
    0    4   14      8.55      0.00
    0    4   16      4.42      0.00
    0    4   18      2.24      0.00
    0    4   20     -2.95      0.00
    0    4   22     -0.52      0.00
    1    4    1     17.42      0.00
    1    4    2     -0.32      0.00
    1    4    3    -14.86      0.00
    1    4    4      5.80      0.00
    1    4    5    -38.51      0.00
    1    4    6      9.10      0.00
    1    4    7    -13.64      0.00
    1    4    8      5.79      0.00
    1    4    9      1.37      0.00
    1    4   10      2.25      0.00
    1    4   11     -5.33      0.00
    1    4   12      2.39      0.00
    1    4   13      0.53      0.00
    1    4   14      1.70      0.00
    1    4   15      1.65      0.00
    1    4   16      1.28      0.00
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    7   17    3     -3.93      0.00
    8   17    3     -0.38      0.00
    9   17    3      1.13      0.00
    4   18    3     -1.38      0.00
    5   18    3      0.67      0.00
    6   18    3     -0.72      0.00
    7   18    3      0.11      0.00
   13   13    4     -1.88      0.00
   12   14    4      1.80      0.00
   13   14    4     -1.18      0.00
   11   15    4     -4.52      0.00
   12   15    4      1.39      0.00
    9   16    4      1.62      0.00
   10   16    4      4.00      0.00
    6   17    4     -3.84      0.00
    7   17    4     -4.83      0.00
    8   17    4     -2.39      0.00
    9   17    4      2.34      0.00
    3   18    4      0.42      0.00
    4   18    4      0.44      0.00
    5   18    4      2.72      0.00
    6   18    4      1.65      0.00
    7   18    4     -0.46      0.00
    1    8    5     12.30      0.00
   12   14    5      1.43      0.00
   13   14    5     -1.51      0.00
   11   15    5      0.10      0.00
    9   16    5      2.22      0.00
   10   16    5      0.93      0.00
    7   17    5     -0.63      0.00
    8   17    5     -2.98      0.00
    2   18    5     -1.01      0.00
    3   18    5     -1.05      0.00
    4   18    5     -0.62      0.00
    5   18    5      4.28      0.00
    6   18    5      0.09      0.00
   13   13    6     -0.47      0.00
   12   14    6      0.26      0.00
   10   15    6      1.87      0.00
   11   15    6     -0.22      0.00
    8   16    6      1.26      0.00
    9   16    6      0.70      0.00
   10   16    6     -0.91      0.00
    6   17    6     -2.16      0.00
    7   17    6      0.16      0.00
    8   17    6     -0.24      0.00
    0   18    6     -4.25      0.00
    1   18    6     -1.25      0.00
    2   18    6      2.31      0.00
    3   18    6      2.47      0.00
    4   18    6     -3.01      0.00
    5   18    6     -0.42      0.00
    6   18    6      2.95      0.00
   12   13    7     -0.08      0.00
   11   14    7     -2.96      0.00
   12   14    7      4.98      0.00
   10   15    7      1.74      0.00
   11   15    7     -0.61      0.00
    8   16    7     -1.11      0.00
    9   16    7      1.32      0.00
    5   17    7     -0.34      0.00
    6   17    7     -4.27      0.00
    7   17    7     -1.68      0.00
    8   17    7      0.60      0.00
    1   18    7     -0.99      0.00
    2   18    7      0.43      0.00
    3   18    7      3.27      0.00
    4   18    7      0.54      0.00
    5   18    7     -0.34      0.00
   12   13    8      0.82      0.00
   13   13    8      1.03      0.00
   11   14    8      0.22      0.00
   12   14    8     -0.96      0.00
    9   15    8     -2.84      0.00
   10   15    8     -2.03      0.00
    7   16    8      3.89      0.00
    8   16    8      1.30      0.00
    9   16    8     -0.48      0.00
    4   17    8     -1.48      0.00
    5   17    8      1.61      0.00
    6   17    8      0.73      0.00
    7   17    8     -1.20      0.00
    0   18    8      1.35      0.00
    1   18    8      1.12      0.00
    2   18    8     -3.84      0.00
    3   18    8     -2.02      0.00
    4   18    8      0.19      0.00
   11   13    9     -0.52      0.00
   12   13    9      0.34      0.00
   10   14    9      1.72      0.00
   11   14    9     -4.36      0.00
    9   15    9     -0.46      0.00
   10   15    9      4.35      0.00
    7   16    9     -0.75      0.00
    8   16    9      0.84      0.00
    2   17    9      1.38      0.00
    3   17    9     -1.57      0.00
    4   17    9     -2.97      0.00
    5   17    9     -0.89      0.00
    6   17    9     -1.07      0.00
    1   18    9     -1.16      0.00
    2   18    9      1.47      0.00
    3   18    9      1.39      0.00
    0    0   10     28.72      0.00
   12   12   10     -2.59      0.00
   11   13   10      0.31      0.00
   12   13   10      1.12      0.00
   10   14   10      2.73      0.00
   11   14   10     -1.59      0.00
    8   15   10     -2.32      0.00
    9   15   10      0.47      0.00
    5   16   10      1.69      0.00
    6   16   10     -2.53      0.00
    7   16   10      2.53      0.00
    8   16   10     -3.48      0.00
    0   17   10     -2.66      0.00
    1   17   10     -1.64      0.00
    2   17   10      0.12      0.00
    3   17   10     -1.52      0.00
    4   17   10     -0.16      0.00
    5   17   10      4.22      0.00
   10   13   11     -2.31      0.00
   11   13   11     -0.67      0.00
    9   14   11      1.26      0.00
   10   14   11      0.89      0.00
    7   15   11     -1.77      0.00
    8   15   11     -1.66      0.00
    9   15   11      0.49      0.00
    4   16   11      2.82      0.00
    5   16   11     -1.16      0.00
    6   16   11      0.04      0.00
    7   16   11      0.83      0.00
    1   17   11      2.59      0.00
    2   17   11      1.77      0.00
    3   17   11     -1.20      0.00
    4   17   11     -2.00      0.00
    0    0   12     29.00      0.00
    0    1   12      0.51      0.00
    1    1   12      6.79      0.00
    0    2   12      5.62      0.00
    1    2   12     -1.33      0.00
    2    2   12     -2.95      0.00
    1    3   12      4.91      0.00
   11   12   12     -0.12      0.00
   12   12   12     -1.95      0.00
   10   13   12     -0.24      0.00
   11   13   12      1.73      0.00
    8   14   12      0.29      0.00
    9   14   12     -0.18      0.00
    6   15   12      2.29      0.00
    7   15   12     -2.86      0.00
    8   15   12     -2.68      0.00
    0   16   12      2.23      0.00
    1   16   12      0.38      0.00
    2   16   12     -3.98      0.00
    3   16   12     -0.85      0.00
    4   16   12      2.36      0.00
    5   16   12      1.23      0.00
    6   16   12     -2.51      0.00
    0   17   12      0.93      0.00
    1   17   12      1.14      0.00
    2   17   12     -0.96      0.00
    1    2   13    -20.82      0.00
    1    3   13      7.72      0.00
    2    3   13    -11.68      0.00
    2    4   13      4.24      0.00
   10   12   13     -0.97      0.00
   11   12   13      2.30      0.00
    9   13   13      1.48      0.00
   10   13   13     -0.29      0.00
    7   14   13     -0.61      0.00
    8   14   13     -0.66      0.00
    9   14   13     -1.49      0.00
    4   15   13     -1.25      0.00
    5   15   13      1.83      0.00
    6   15   13      1.04      0.00
    7   15   13     -0.26      0.00
    1   16   13      0.91      0.00
    2   16   13      0.39      0.00
    3   16   13     -0.78      0.00
    4   16   13     -1.21      0.00
    0    0   14     -5.48      0.00
    0    1   14      3.47      0.00
    1    1   14     -6.77      0.00
    0    2   14      3.12      0.00
    1    2   14      3.38      0.00
    2    2   14     -1.26      0.00
    0    3   14      0.74      0.00
    1    3   14     -6.58      0.00
   10   11   14      1.37      0.00
   11   11   14      1.06      0.00
    9   12   14     -3.21      0.00
   10   12   14      0.25      0.00
    8   13   14      0.53      0.00
    9   13   14     -1.35      0.00
    6   14   14     -2.76      0.00
    7   14   14     -1.87      0.00
    8   14   14      2.56      0.00
    0   15   14      5.11      0.00
    1   15   14     -4.88      0.00
    2   15   14     -5.99      0.00
    3   15   14      6.12      0.00
    4   15   14      3.98      0.00
    5   15   14     -4.10      0.00
    6   15   14      0.78      0.00
    0   16   14      3.12      0.00
    1   16   14      3.33      0.00
    2   16   14     -3.27      0.00
   10   11   15     -1.24      0.00
    8   12   15     -0.78      0.00
    9   12   15      0.36      0.00
   10   12   15      1.27      0.00
    6   13   15     -2.73      0.00
    7   13   15      0.41      0.00
    8   13   15     -0.17      0.00
    3   14   15     -3.49      0.00
    4   14   15      0.29      0.00
    5   14   15      1.78      0.00
    6   14   15      1.23      0.00
    7   14   15     -2.12      0.00
    1   15   15      0.05      0.00
    2   15   15      0.76      0.00
    3   15   15     -1.45      0.00
    4   15   15     -1.79      0.00
   10   10   16      1.26      0.00
    8   11   16     -1.59      0.00
    9   11   16     -3.37      0.00
   10   11   16      1.95      0.00
    7   12   16     -0.19      0.00
    8   12   16      1.99      0.00
    9   12   16     -2.80      0.00
    5   13   16     -2.31      0.00
    6   13   16     -0.08      0.00
    7   13   16      1.14      0.00
    0   14   16     -4.44      0.00
    1   14   16     -2.97      0.00
    2   14   16      1.38      0.00
    3   14   16      1.35      0.00
    4   14   16     -0.92      0.00
    5   14   16     -1.10      0.00
    0   15   16      2.23      0.00
    1   15   16     -2.25      0.00
    9   10   17     -0.22      0.00
    7   11   17     -2.49      0.00
    8   11   17      1.50      0.00
    9   11   17      0.20      0.00
    5   12   17     -0.15      0.00
    6   12   17      0.19      0.00
    7   12   17     -0.05      0.00
    1   13   17      2.50      0.00
    2   13   17     -1.13      0.00
    3   13   17     -1.73      0.00
    4   13   17      0.53      0.00
    5   13   17      2.14      0.00
    6   13   17     -1.07      0.00
    1   14   17     -0.24      0.00
    2   14   17      1.31      0.00
    3   14   17     -0.84      0.00
    8    9   18     -0.02      0.00
    9    9   18      0.23      0.00
    7   10   18      0.13      0.00
    8   10   18     -3.40      0.00
    9   10   18      0.11      0.00
    5   11   18      0.69      0.00
    6   11   18      1.44      0.00
    7   11   18      1.37      0.00
    8   11   18     -0.02      0.00
    0   12   18      2.44      0.00
    1   12   18      6.59      0.00
    2   12   18     -6.52      0.00
    3   12   18     -3.90      0.00
    4   12   18      2.79      0.00
    5   12   18      1.69      0.00
    6   12   18      1.09      0.00
    0   13   18     -5.64      0.00
    1   13   18      3.05      0.00
    2   13   18      2.39      0.00
    3   13   18     -3.86      0.00
    4   13   18     -2.13      0.00
    7    9   19      0.56      0.00
    8    9   19      1.19      0.00
    5   10   19      0.99      0.00
    6   10   19      0.62      0.00
    7   10   19      2.17      0.00
    1   11   19     -0.94      0.00
    2   11   19     -1.00      0.00
    3   11   19      0.26      0.00
    4   11   19     -0.23      0.00
    5   11   19     -0.57      0.00
    6   11   19      1.59      0.00
    1   12   19     -1.12      0.00
    2   12   19     -0.63      0.00
    3   12   19     -0.58      0.00
    4   12   19     -0.73      0.00
    7    7   20      3.41      0.00
    6    8   20     -2.28      0.00
    7    8   20      0.51      0.00
    8    8   20      0.21      0.00
    5    9   20      1.73      0.00
    6    9   20      0.18      0.00
    7    9   20     -0.33      0.00
    0   10   20     -0.37      0.00
    1   10   20      4.67      0.00
    2   10   20     -4.73      0.00
    3   10   20     -3.69      0.00
    4   10   20      0.82      0.00
    5   10   20      2.68      0.00
    6   10   20     -0.37      0.00
    0   11   20     -1.75      0.00
    1   11   20     -0.29      0.00
    2   11   20      1.29      0.00
    3   11   20     -2.45      0.00
    4   11   20     -1.22      0.00
    5    7   21      2.28      0.00
    6    7   21      0.57      0.00
    3    8   21     -1.29      0.00
    4    8   21     -4.79      0.00
    5    8   21      0.27      0.00
    6    8   21      1.33      0.00
    7    8   21      1.90      0.00
    1    9   21     -0.55      0.00
    2    9   21     -1.06      0.00
    3    9   21      1.99      0.00
    4    9   21     -1.37      0.00
    5    9   21     -3.07      0.00
    1   10   21      0.54      0.00
    2   10   21      0.39      0.00
    3   10   21     -0.22      0.00
    5    5   22      2.19      0.00
    4    6   22      0.38      0.00
    5    6   22     -0.50      0.00
    6    6   22      2.53      0.00
    0    7   22     -3.57      0.00
    1    7   22      0.77      0.00
    2    7   22      1.39      0.00
    3    7   22     -3.24      0.00
    4    7   22      0.51      0.00
    5    7   22     -1.07      0.00
    6    7   22     -0.60      0.00
    0    8   22     -1.69      0.00
    1    8   22     -1.89      0.00
    2    8   22      3.03      0.00
    3    8   22      0.42      0.00
    4    8   22     -0.20      0.00
    0    9   22      0.61      0.00
    1    9   22     -1.73      0.00
    2    9   22      0.28      0.00
    2    4   23     -2.23      0.00
    3    4   23     -0.16      0.00
    1    5   23      1.14      0.00
    2    5   23     -0.28      0.00
    3    5   23      0.33      0.00
    4    5   23     -0.06      0.00
    1    6   23     -0.22      0.00
    2    6   23     -0.71      0.00
    3    6   23      0.05      0.00
    4    6   23      0.92      0.00
    5    6   23     -1.00      0.00
    1    7   23      0.59      0.00
    2    7   23     -1.29      0.00
    3    7   23     -0.65      0.00
    0    0    0      0.00      0.00
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.002  0.002  0.002      2220       754 ' '
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    1    1    0     4.173
    0    2    0     5.907
    0    0    2     4.606
    1    3    2    10.455
    0    4    2    12.764
    1    3    3    11.681
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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_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 0.2500 0.2500 0.31887(5) 0.0186(3) Uani 1 4 d S T P A .
Zn2 Zn 0.2500 0.2500 0.16567(5) 0.0183(3) Uani 1 4 d S T P A .
N2 N 0.2500 0.2500 0.0589(3) 0.0192(12) Uani 1 4 d S T P . .
N1 N 0.2500 0.2500 0.4245(3) 0.0185(12) Uani 1 4 d S T P . .
O1 O 0.20914(18) 0.12268(16) 0.29864(13) 0.0340(6) Uani 1 1 d . . . . .
O2 O 0.18489(19) 0.13359(17) 0.18480(13) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.1740(2) 0.0967(2) 0.24321(17) 0.0248(7) Uani 1 1 d . . . . .
C10 C 0.3064(14) 0.1765(12) 0.0313(6) 0.047(3) Uani 0.375 1 d . U . A 2
H10A H 0.2808 0.1184 0.0456 0.057 Uiso 0.375 1 calc R . . A 2
H10B H 0.3671 0.1810 0.0514 0.057 Uiso 0.375 1 calc R . . A 2
C7 C 0.3194(14) 0.1878(15) 0.4522(7) 0.056(4) Uani 0.375 1 d . U . B 2
H7A H 0.3783 0.2035 0.4324 0.068 Uiso 0.375 1 calc R . . B 2
H7B H 0.3050 0.1259 0.4381 0.068 Uiso 0.375 1 calc R . . B 2
C4 C 0.1121(2) 0.0187(2) 0.24666(16) 0.0224(7) Uani 1 1 d D . . . .
C5 C 0.0834(2) -0.0134(2) 0.31125(17) 0.0292(8) Uani 1 1 d D . . . .
C6 C 0.0780(2) -0.0182(2) 0.18548(17) 0.0291(8) Uani 1 1 d D . . . .
C9 C 0.3401(8) 0.2385(17) 0.0322(6) 0.046(3) Uani 0.375 1 d . U . A 1
H9A H 0.3621 0.1779 0.0436 0.055 Uiso 0.375 1 calc R . . A 1
H9B H 0.3806 0.2826 0.0540 0.055 Uiso 0.375 1 calc R . . A 1
C8 C 0.3390(8) 0.2483(18) 0.4522(7) 0.049(3) Uani 0.375 1 d . U . B 1
H8A H 0.3747 0.2960 0.4299 0.059 Uiso 0.375 1 calc R . . B 1
H8B H 0.3671 0.1903 0.4407 0.059 Uiso 0.375 1 calc R . . B 1
N3A N 0.1136(19) 0.0062(19) 0.1235(7) 0.041(12) Uani 0.065 1 d D U . . .
N3 N 0.113(2) 0.027(2) 0.3700(7) 0.03(2) Uani 0.035 1 d D U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0195(4) 0.0195(4) 0.0170(5) 0.000 0.000 0.000
Zn2 0.0195(4) 0.0195(4) 0.0160(5) 0.000 0.000 0.000
N2 0.0208(19) 0.0208(19) 0.016(3) 0.000 0.000 0.000
N1 0.0174(19) 0.0174(19) 0.021(3) 0.000 0.000 0.000
O1 0.0434(16) 0.0284(14) 0.0301(13) 0.0051(11) -0.0119(12) -0.0099(12)
O2 0.0458(17) 0.0315(15) 0.0272(13) -0.0005(11) 0.0057(11) -0.0146(12)
C3 0.0248(18) 0.0190(17) 0.0306(17) 0.0014(12) -0.0004(13) -0.0023(14)
C10 0.068(9) 0.058(9) 0.016(5) 0.003(6) 0.000(7) 0.050(7)
C7 0.064(9) 0.068(9) 0.037(6) 0.011(7) 0.007(7) 0.058(7)
C4 0.0247(17) 0.0216(16) 0.0210(15) -0.0006(12) -0.0018(12) -0.0033(13)
C5 0.0314(19) 0.035(2) 0.0208(15) -0.0005(14) -0.0036(13) -0.0053(16)
C6 0.0328(19) 0.034(2) 0.0200(15) -0.0032(14) 0.0031(14) -0.0074(16)
C9 0.018(5) 0.096(10) 0.024(5) 0.009(8) 0.005(4) 0.006(7)
C8 0.023(5) 0.095(10) 0.029(6) 0.002(8) 0.000(4) -0.011(7)
N3A 0.041(14) 0.035(14) 0.048(15) -0.006(10) -0.005(10) -0.007(10)
N3 0.03(2) 0.04(2) 0.04(2) 0.002(10) 0.004(10) -0.004(10)
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
N1 Zn1 Zn2 180.0 . .
N1 Zn1 O1 100.98(7) . 2
N1 Zn1 O1 100.98(7) . 3
N1 Zn1 O1 100.98(7) . 4
N1 Zn1 O1 100.98(7) . .
O1 Zn1 Zn2 79.02(7) 4 .
O1 Zn1 Zn2 79.02(7) . .
O1 Zn1 Zn2 79.02(7) 2 .
O1 Zn1 Zn2 79.02(7) 3 .
O1 Zn1 O1 87.92(3) 2 .
O1 Zn1 O1 158.05(15) 3 .
O1 Zn1 O1 87.92(3) 3 4
O1 Zn1 O1 87.92(3) 3 2
O1 Zn1 O1 158.04(15) 4 2
O1 Zn1 O1 87.92(3) 4 .
N2 Zn2 Zn1 180.0 . .
O2 Zn2 Zn1 79.58(7) 4 .
O2 Zn2 Zn1 79.58(7) . .
O2 Zn2 Zn1 79.58(7) 2 .
O2 Zn2 Zn1 79.58(7) 3 .
O2 Zn2 N2 100.42(7) 2 .
O2 Zn2 N2 100.42(7) 4 .
O2 Zn2 N2 100.42(7) 3 .
O2 Zn2 N2 100.42(7) . .
O2 Zn2 O2 159.16(15) 3 .
O2 Zn2 O2 88.13(3) 3 4
O2 Zn2 O2 88.13(3) 3 2
O2 Zn2 O2 88.13(3) 2 .
O2 Zn2 O2 88.13(3) 4 .
O2 Zn2 O2 159.16(15) 2 4
C10 N2 Zn2 110.9(5) 2 .
C10 N2 Zn2 110.9(5) . .
C10 N2 Zn2 110.9(5) 3 .
C10 N2 Zn2 110.9(5) 4 .
C10 N2 C10 138.3(9) 4 2
C10 N2 C10 82.7(3) 3 4
C10 N2 C10 82.7(3) 2 .
C10 N2 C10 138.3(9) 3 .
C10 N2 C10 82.7(3) 4 .
C10 N2 C10 82.7(3) 3 2
C9 N2 Zn2 110.7(5) 3 .
C9 N2 Zn2 110.7(5) 2 .
C9 N2 Zn2 110.7(5) 4 .
C9 N2 Zn2 110.7(5) . .
C9 N2 C9 82.9(3) 2 .
C9 N2 C9 82.9(3) 3 4
C9 N2 C9 138.7(10) 3 .
C9 N2 C9 82.9(3) 3 2
C9 N2 C9 138.7(10) 4 2
C9 N2 C9 82.9(3) 4 .
C7 N1 Zn1 110.9(6) 4 .
C7 N1 Zn1 110.9(6) 2 .
C7 N1 Zn1 110.9(6) 3 .
C7 N1 Zn1 110.9(6) . .
C7 N1 C7 82.7(4) 3 2
C7 N1 C7 138.2(11) 3 .
C7 N1 C7 138.2(11) 2 4
C7 N1 C7 82.7(4) 4 .
C7 N1 C7 82.7(4) 3 4
C7 N1 C7 82.7(4) 2 .
C8 N1 Zn1 111.7(6) 2 .
C8 N1 Zn1 111.7(6) 4 .
C8 N1 Zn1 111.7(6) . .
C8 N1 Zn1 111.7(6) 3 .
C8 N1 C8 82.1(4) 4 3
C8 N1 C8 82.1(4) 2 .
C8 N1 C8 136.6(11) . 3
C8 N1 C8 136.6(11) 2 4
C8 N1 C8 82.1(4) . 4
C8 N1 C8 82.1(4) 2 3
C3 O1 Zn1 125.4(2) . .
C3 O2 Zn2 126.8(2) . .
O1 C3 O2 124.6(3) . .
O1 C3 C4 117.9(3) . .
O2 C3 C4 117.5(3) . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
N2 C10 C7 110.9(8) . 15_665
H10A C10 H10B 108.0 . .
C7 C10 H10A 109.5 15_665 .
C7 C10 H10B 109.5 15_665 .
N1 C7 C10 110.4(8) . 15_666
N1 C7 H7A 109.6 . .
N1 C7 H7B 109.6 . .
C10 C7 H7A 109.6 15_666 .
C10 C7 H7B 109.6 15_666 .
H7A C7 H7B 108.1 . .
C5 C4 C3 120.0(3) . .
C6 C4 C3 120.0(3) . .
C6 C4 C5 119.8(3) . .
C6 C5 C4 120.1(3) 8 .
N3 C5 C4 118.9(4) . .
N3 C5 C6 120.5(4) . 8
C5 C6 C4 120.0(3) 8 .
N3A C6 C4 119.3(4) . .
N3A C6 C5 120.5(4) . 8
N2 C9 H9A 109.9 . .
N2 C9 H9B 109.9 . .
N2 C9 C8 108.9(8) . 14_565
H9A C9 H9B 108.3 . .
C8 C9 H9A 109.9 14_565 .
C8 C9 H9B 109.9 14_565 .
N1 C8 C9 112.0(9) . 14_566
N1 C8 H8A 109.2 . .
N1 C8 H8B 109.2 . .
C9 C8 H8A 109.2 14_566 .
C9 C8 H8B 109.2 14_566 .
H8A C8 H8B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn2 2.9418(12) .
Zn1 N1 2.029(6) .
Zn1 O1 2.041(2) 2
Zn1 O1 2.041(2) .
Zn1 O1 2.041(2) 3
Zn1 O1 2.041(2) 4
Zn2 N2 2.050(6) .
Zn2 O2 2.032(2) 2
Zn2 O2 2.032(2) .
Zn2 O2 2.032(2) 4
Zn2 O2 2.032(2) 3
N2 C10 1.486(11) .
N2 C10 1.486(11) 4
N2 C10 1.486(11) 3
N2 C10 1.486(11) 2
N2 C9 1.454(11) 3
N2 C9 1.454(11) 4
N2 C9 1.454(11) 2
N2 C9 1.454(11) .
N1 C7 1.494(11) 2
N1 C7 1.494(11) .
N1 C7 1.494(11) 4
N1 C7 1.494(11) 3
N1 C8 1.435(13) 2
N1 C8 1.435(13) 3
N1 C8 1.435(13) .
N1 C8 1.435(13) 4
O1 C3 1.249(4) .
O2 C3 1.261(4) .
C3 C4 1.493(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C7 1.522(18) 15_665
C7 C10 1.522(18) 15_666
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C4 C5 1.399(4) .
C4 C6 1.396(4) .
C5 C6 1.376(5) 8
C5 N3 1.356(15) .
C6 C5 1.376(5) 8
C6 N3A 1.355(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C8 1.549(18) 14_565
C8 C9 1.549(18) 14_566
C8 H8A 0.9900 .
C8 H8B 0.9900 .
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
Zn1 N1 C7 C10 175.8(15) . 15_666
Zn1 N1 C8 C9 172.0(15) . 14_566
Zn1 O1 C3 O2 25.1(5) . .
Zn1 O1 C3 C4 -152.4(2) . .
Zn2 N2 C10 C7 -175.7(15) . 15_665
Zn2 N2 C9 C8 -172.4(14) . 14_565
Zn2 O2 C3 O1 -6.7(6) . .
Zn2 O2 C3 C4 170.8(2) . .
O1 C3 C4 C5 10.7(5) . .
O1 C3 C4 C6 -173.8(3) . .
O2 C3 C4 C5 -167.0(3) . .
O2 C3 C4 C6 8.5(5) . .
C3 C4 C5 C6 172.1(3) . 8
C3 C4 C5 N3 0(2) . .
C3 C4 C6 C5 -172.7(3) . 8
C3 C4 C6 N3A 12(2) . .
C10 N2 C10 C7 74.7(15) 4 15_665
C10 N2 C10 C7 4.3(15) 3 15_665
C10 N2 C10 C7 -66.1(15) 2 15_665
C10 N2 C9 C8 -73.8(16) 2 14_565
C10 N2 C9 C8 89.0(18) . 14_565
C10 N2 C9 C8 56.9(17) 4 14_565
C10 N2 C9 C8 -41.9(17) 3 14_565
C7 N1 C7 C10 -4.2(15) 3 15_666
C7 N1 C7 C10 66.1(15) 2 15_666
C7 N1 C7 C10 -74.6(15) 4 15_666
C7 N1 C8 C9 -91(2) . 14_566
C7 N1 C8 C9 73.6(17) 2 14_566
C7 N1 C8 C9 37.8(17) 3 14_566
C7 N1 C8 C9 -59.8(17) 4 14_566
C5 C4 C6 C5 2.8(5) . 8
C5 C4 C6 N3A -172.6(19) . .
C6 C4 C5 C6 -3.4(5) . 8
C6 C4 C5 N3 -176(2) . .
C9 N2 C10 C7 -77.6(18) . 15_665
C9 N2 C10 C7 -45.1(17) 2 15_665
C9 N2 C10 C7 53.9(17) 3 15_665
C9 N2 C10 C7 86.2(17) 4 15_665
C9 N2 C9 C8 7.6(14) 3 14_565
C9 N2 C9 C8 -62.9(15) 2 14_565
C9 N2 C9 C8 78.2(14) 4 14_565
C8 N1 C7 C10 -83.8(18) 4 15_666
C8 N1 C7 C10 -49.7(17) 3 15_666
C8 N1 C7 C10 76.9(19) . 15_666
C8 N1 C7 C10 47.2(17) 2 15_666
C8 N1 C8 C9 -8.0(15) 3 14_566
C8 N1 C8 C9 -77.7(15) 4 14_566
C8 N1 C8 C9 61.7(16) 2 14_566
