#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:11:04 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/57/7225729.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_7225729
loop_
_publ_author_name
'Keenan, Luke L.'
'Hamzah, Harina Amer'
'Mahon, Mary F.'
'Warren, Mark R.'
'Burrows, Andrew D.'
_publ_section_title
;
 Secondary amine-functionalised metal--organic frameworks: direct
 syntheses versus tandem post-synthetic modifications
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5710
_journal_paper_doi               10.1039/C6CE01270A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C73.98 H77.4 N3 O13 Zn4'
_chemical_formula_weight         1478.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-29 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.7752(2)
_cell_length_b                   25.7752(2)
_cell_length_c                   25.7752(2)
_cell_measurement_reflns_used    17186
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      26.5663
_cell_measurement_theta_min      2.5403
_cell_volume                     17124.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0054
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42796
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         26.566
_diffrn_reflns_theta_min         3.754
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            golden
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             6130
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1028
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0534
_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)+(0.1301P)²+37.3688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                972
_reflns_number_total             1028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01270a2.cif
_cod_data_source_block           dlk12_sq
_cod_depositor_comments
'Adding full bibliography for 7225726--7225730.cif.'
_cod_original_cell_volume        17124.0(4)
_cod_original_formula_sum        'C73.98 H77.40 N3 O13 Zn4'
_cod_database_code               7225729
_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_min   0.882
_shelx_estimated_absorpt_t_max   0.900
_shelxl_version_number           2014-3
_shelx_res_file
;
TITL 1stabs in Fm-3m
REM Fm-3m (#225 in standard setting)
CELL 0.6889 25.7752 25.7752 25.7752 90 90 90
ZERR 8 0.0002 0.0002 0.0002 0 0 0
LATT 4
SYMM -Y,+X,+Z
SYMM -X,-Y,+Z
SYMM +Y,-X,+Z
SYMM +X,-Z,+Y
SYMM +X,-Y,-Z
SYMM +X,+Z,-Y
SYMM +Z,+Y,-X
SYMM -X,+Y,-Z
SYMM -Z,+Y,+X
SYMM +Z,+X,+Y
SYMM +Y,+Z,+X
SYMM -Y,-Z,+X
SYMM +Z,-X,-Y
SYMM -Y,+Z,-X
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,-Z,-X
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SYMM -X,+Z,+Y
SYMM -X,-Z,-Y
SYMM +Z,-Y,+X
SYMM -Z,-Y,-X
SFAC C H N O Zn
DISP C 0.003 0.001 10.848
DISP H -0 0 0.623
DISP N 0.006 0.003 18.337
DISP O 0.011 0.006 30.192
DISP Zn 0.326 1.388 5404.793
UNIT 591.84 619.2 24 104 32
ISOR 0.02 0.01 N1 C4

L.S. 15 0 2
PLAN  8
SIZE 0.12 0.12 0.1
TEMP -23
GRID
BOND $H
CONF
DAMP 3
MORE -1
ABIN
fmap 2
acta
MERG 2
SHEL 20 0.77
OMIT 2 6 6
OMIT 1 3 3
OMIT 1 1 3
REM <olex2.extras>
REM <HklSrc "%.\\dlk12_sq.hkl">
REM </olex2.extras>

WGHT    0.130100   37.368801
FVAR      13.14132
ZN1   5    0.293197    0.206803    0.206803    10.16667    0.03931    0.03931 =
         0.03931   -0.00190    0.00190    0.00190
O1    4    0.250000    0.250000    0.250000    10.04167    0.03467    0.03467 =
         0.03467    0.00000    0.00000    0.00000
O2    4    0.365882    0.219213    0.219213    10.50000    0.03493    0.08772 =
         0.08772   -0.01938    0.00067    0.00067
C1    1    0.388200    0.250000    0.250000    10.25000    0.03384    0.07409 =
         0.07409   -0.00111    0.00000    0.00000
C2    1    0.446296    0.250000    0.250000    10.25000    0.03438    0.08920 =
         0.08920   -0.00855    0.00000    0.00000
C3    1    0.473284    0.282590    0.282590    10.50000    0.04383    0.12038 =
         0.12038   -0.04771    0.00003    0.00003
N1    3    0.450098    0.318016    0.318016    10.12500    0.07252    0.14928 =
         0.14928   -0.03717   -0.00997   -0.00997
C4    1    0.477521    0.355182    0.355182    10.12500    0.13427    0.16608 =
         0.16608   -0.05328    0.00914    0.00914
HKLF 4

REM  1stabs in Fm-3m
REM R1 =  0.0534 for     972 Fo > 4sig(Fo)  and  0.0545 for all    1028 data
REM     37 parameters refined using     12 restraints

END

WGHT      0.1301     37.3856

REM Highest difference peak  0.554,  deepest hole -0.542,  1-sigma level  0.078
Q1    1   0.4158  0.4158  0.3536  10.50000  0.05    0.44
Q2    1   0.5000  0.3800  0.3967  10.50000  0.05    0.37
Q3    1   0.5000  0.5000  0.5000  10.02083  0.05    0.33
Q4    1   0.2905  0.2095  0.1765  10.50000  0.05    0.30
Q5    1   0.4486  0.2930  0.3401  11.00000  0.05    0.26
Q6    1   0.3609  0.2466  0.2107  11.00000  0.05    0.25
Q7    1   0.3317  0.2166  0.2166  10.50000  0.05    0.24
Q8    1   0.3138  0.1862  0.2832  10.50000  0.05    0.22
;
_shelx_res_checksum              92303
_shelx_fab_file
;
    3    3    3    -40.79      0.00
    2    2    4     34.02      0.00
    2    4    4     19.38      0.00
    4    4    4    -53.31      0.00
    1    1    5     87.97      0.00
    1    3    5     52.27      0.00
    3    5    5     -1.89      0.00
    0    2    6     -1.73      0.00
    2    2    6      4.74      0.00
    0    4    6    -54.32      0.00
    2    4    6     -6.82      0.00
    4    4    6     23.77      0.00
    0    6    6     19.93      0.00
    4    6    6     22.28      0.00
    6    6    6     29.82      0.00
    1    1    7     42.62      0.00
    1    3    7    -45.31      0.00
    3    3    7      6.90      0.00
    1    5    7      6.75      0.00
    3    5    7     13.76      0.00
    5    5    7    -26.23      0.00
    1    7    7     35.19      0.00
    3    7    7     -7.39      0.00
    5    7    7    -25.71      0.00
    7    7    7     -4.39      0.00
    0    0    8     46.49      0.00
    0    2    8      1.67      0.00
    2    2    8     -9.82      0.00
    0    4    8    -22.34      0.00
    2    4    8     11.50      0.00
    4    4    8     15.55      0.00
    0    6    8     10.35      0.00
    2    6    8     19.55      0.00
    4    6    8     -7.46      0.00
    6    6    8     -6.25      0.00
    0    8    8     -6.72      0.00
    2    8    8    -30.00      0.00
    4    8    8     -6.49      0.00
    6    8    8     15.45      0.00
    8    8    8    -12.90      0.00
    1    1    9     -0.60      0.00
    1    3    9     19.05      0.00
    3    3    9    -10.83      0.00
    1    5    9     27.92      0.00
    3    5    9     -9.16      0.00
    5    5    9    -43.49      0.00
    1    7    9    -19.47      0.00
    3    7    9     -8.75      0.00
    5    7    9     10.00      0.00
    7    7    9      4.00      0.00
    1    9    9    -16.31      0.00
    3    9    9      4.68      0.00
    5    9    9     22.19      0.00
    7    9    9     -8.37      0.00
    9    9    9     -6.96      0.00
    0    0   10      5.22      0.00
    0    2   10     -2.40      0.00
    2    2   10     -3.94      0.00
    0    4   10     22.75      0.00
    2    4   10      7.44      0.00
    4    4   10     -7.75      0.00
    0    6   10    -10.09      0.00
    2    6   10    -13.50      0.00
    4    6   10      0.86      0.00
    6    6   10     11.94      0.00
    0    8   10    -10.59      0.00
    2    8   10     -6.41      0.00
    4    8   10      5.52      0.00
    6    8   10     -7.73      0.00
    8    8   10     -1.87      0.00
    0   10   10     33.22      0.00
    2   10   10      6.68      0.00
    4   10   10    -12.60      0.00
    6   10   10    -16.75      0.00
    8   10   10      3.88      0.00
   10   10   10      7.29      0.00
    1    1   11     -9.16      0.00
    1    3   11     -8.45      0.00
    3    3   11     -2.45      0.00
    1    5   11      1.95      0.00
    3    5   11    -13.94      0.00
    5    5   11     16.40      0.00
    1    7   11     -4.04      0.00
    3    7   11      4.80      0.00
    5    7   11      8.04      0.00
    7    7   11     -1.33      0.00
    1    9   11     14.52      0.00
    3    9   11      9.01      0.00
    5    9   11    -11.15      0.00
    7    9   11     -0.48      0.00
    9    9   11      8.02      0.00
    1   11   11     -2.30      0.00
    3   11   11    -11.67      0.00
    5   11   11      7.16      0.00
    7   11   11      6.09      0.00
    9   11   11     -5.03      0.00
   11   11   11     -1.14      0.00
    0    2   12      4.29      0.00
    2    2   12     -5.96      0.00
    0    4   12      0.40      0.00
    2    4   12     -1.24      0.00
    4    4   12      5.21      0.00
    0    6   12     -0.37      0.00
    2    6   12     -6.07      0.00
    4    6   12     -1.35      0.00
    6    6   12     -4.36      0.00
    0    8   12      5.61      0.00
    2    8   12      7.78      0.00
    4    8   12     -2.31      0.00
    6    8   12     -9.33      0.00
    8    8   12      5.48      0.00
    0   10   12      4.39      0.00
    2   10   12     -4.72      0.00
    4   10   12     -1.46      0.00
    6   10   12      2.71      0.00
    8   10   12      0.14      0.00
   10   10   12     -2.23      0.00
    0   12   12      7.93      0.00
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    4   12   12     -0.08      0.00
    6   12   12      1.58      0.00
    8   12   12     -1.38      0.00
   10   12   12      3.10      0.00
   12   12   12      5.44      0.00
    1    1   13     18.94      0.00
    1    3   13     -5.44      0.00
    3    3   13      1.62      0.00
    1    5   13     -7.42      0.00
    3    5   13     13.93      0.00
    5    5   13     10.50      0.00
    1    7   13      9.29      0.00
    3    7   13     -2.61      0.00
    5    7   13     -5.41      0.00
    7    7   13      0.62      0.00
    1    9   13      0.71      0.00
    3    9   13     -7.37      0.00
    5    9   13      0.44      0.00
    7    9   13      5.66      0.00
    9    9   13     -2.53      0.00
    1   11   13    -16.29      0.00
    3   11   13      2.07      0.00
    5   11   13      4.41      0.00
    7   11   13      2.30      0.00
    9   11   13     -6.02      0.00
   11   11   13     -3.93      0.00
    1   13   13      0.58      0.00
    3   13   13      1.74      0.00
    5   13   13      2.24      0.00
    7   13   13     -5.90      0.00
    9   13   13     -5.01      0.00
   11   13   13      4.94      0.00
   13   13   13     -1.66      0.00
    0    0   14     -0.02      0.00
    0    2   14      2.73      0.00
    2    2   14    -11.03      0.00
    0    4   14      6.62      0.00
    2    4   14      0.58      0.00
    4    4   14     -6.29      0.00
    0    6   14     -0.10      0.00
    2    6   14      7.69      0.00
    4    6   14     -7.47      0.00
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    6    8   14      6.36      0.00
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    0   10   14    -12.98      0.00
    2   10   14     -0.61      0.00
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    6   10   14      1.96      0.00
    8   10   14     -0.24      0.00
   10   10   14     -1.50      0.00
    0   12   14     12.70      0.00
    2   12   14      6.35      0.00
    4   12   14     -5.17      0.00
    6   12   14     -5.39      0.00
    8   12   14      0.57      0.00
   10   12   14      4.04      0.00
   12   12   14     -2.41      0.00
    0   14   14      7.25      0.00
    2   14   14     -3.32      0.00
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    8   14   14      2.50      0.00
   10   14   14      1.99      0.00
   12   14   14     -8.86      0.00
   14   14   14     -2.29      0.00
    1    1   15     -7.68      0.00
    1    3   15     -1.47      0.00
    3    3   15     -4.50      0.00
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    3    5   15      0.16      0.00
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    3    7   15     -0.31      0.00
    5    7   15      3.34      0.00
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    1    9   15     -3.76      0.00
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    5    9   15      3.27      0.00
    7    9   15      1.20      0.00
    9    9   15     -0.69      0.00
    1   11   15      2.36      0.00
    3   11   15      1.17      0.00
    5   11   15     -2.08      0.00
    7   11   15     -3.62      0.00
    9   11   15     -1.79      0.00
   11   11   15      3.08      0.00
    1   13   15      0.99      0.00
    3   13   15      0.89      0.00
    5   13   15      0.08      0.00
    7   13   15     -2.88      0.00
    9   13   15      1.16      0.00
   11   13   15      0.13      0.00
   13   13   15      0.16      0.00
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    3   15   15      1.18      0.00
    5   15   15     -1.13      0.00
    7   15   15      0.05      0.00
    9   15   15      0.05      0.00
   11   15   15     -1.74      0.00
   13   15   15      5.79      0.00
   15   15   15      1.26      0.00
    0    0   16      0.28      0.00
    0    2   16     -2.52      0.00
    2    2   16      3.69      0.00
    0    4   16     -0.16      0.00
    2    4   16      0.19      0.00
    4    4   16     -3.48      0.00
    0    6   16      0.34      0.00
    2    6   16     -1.65      0.00
    4    6   16      1.05      0.00
    6    6   16      4.70      0.00
    0    8   16     -4.20      0.00
    2    8   16      3.75      0.00
    4    8   16     -0.66      0.00
    6    8   16     -3.26      0.00
    8    8   16      4.86      0.00
    0   10   16      6.28      0.00
    2   10   16      1.91      0.00
    4   10   16     -5.10      0.00
    6   10   16     -2.08      0.00
    8   10   16      0.31      0.00
   10   10   16      5.98      0.00
    0   12   16      0.31      0.00
    2   12   16     -0.83      0.00
    4   12   16     -0.36      0.00
    6   12   16      0.38      0.00
    8   12   16     -1.09      0.00
   10   12   16     -0.13      0.00
   12   12   16     -4.59      0.00
    0   14   16     -9.84      0.00
    2   14   16     -2.97      0.00
    4   14   16      2.15      0.00
    6   14   16      2.18      0.00
    8   14   16      3.63      0.00
   10   14   16     -5.18      0.00
   12   14   16      0.34      0.00
   14   14   16      5.66      0.00
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    5    7   25      0.55      0.00
    7    7   25      0.07      0.00
    1    9   25      2.43      0.00
    3    9   25     -0.17      0.00
    5    9   25     -0.10      0.00
    7    9   25     -0.36      0.00
    9    9   25      0.10      0.00
    1   11   25      0.75      0.00
    3   11   25     -0.48      0.00
    5   11   25     -1.38      0.00
    7   11   25      0.58      0.00
    9   11   25      0.90      0.00
   11   11   25      0.67      0.00
    1   13   25      1.32      0.00
    3   13   25     -0.10      0.00
    5   13   25      1.06      0.00
    7   13   25     -1.19      0.00
    9   13   25     -0.05      0.00
   11   13   25      1.30      0.00
   13   13   25     -1.64      0.00
    1   15   25     -1.66      0.00
    3   15   25     -1.32      0.00
    5   15   25     -0.72      0.00
    7   15   25      0.02      0.00
    9   15   25      0.84      0.00
   11   15   25     -0.18      0.00
   13   15   25      0.44      0.00
   15   15   25      0.93      0.00
    1   17   25     -0.90      0.00
    3   17   25      0.04      0.00
    5   17   25     -0.54      0.00
    7   17   25      0.55      0.00
    9   17   25     -1.29      0.00
   11   17   25     -2.38      0.00
   13   17   25     -0.12      0.00
    1   19   25     -2.21      0.00
    3   19   25     -0.66      0.00
    5   19   25      0.34      0.00
    7   19   25     -0.53      0.00
    9   19   25      0.13      0.00
   11   19   25      0.21      0.00
    1   21   25      2.59      0.00
    3   21   25      1.17      0.00
    5   21   25     -0.49      0.00
    7   21   25      0.79      0.00
    0    0   26      0.95      0.00
    0    2   26      0.08      0.00
    2    2   26     -0.65      0.00
    0    4   26     -0.38      0.00
    2    4   26     -0.05      0.00
    4    4   26      1.04      0.00
    0    6   26      0.63      0.00
    2    6   26     -0.13      0.00
    4    6   26     -0.41      0.00
    6    6   26     -0.88      0.00
    0    8   26      1.66      0.00
    2    8   26      1.51      0.00
    4    8   26      0.50      0.00
    6    8   26     -0.39      0.00
    8    8   26      0.30      0.00
    0   10   26     -0.04      0.00
    2   10   26     -0.33      0.00
    4   10   26     -1.51      0.00
    6   10   26      0.17      0.00
    8   10   26      0.83      0.00
   10   10   26     -0.28      0.00
    0   12   26     -0.87      0.00
    2   12   26     -1.18      0.00
    4   12   26      0.79      0.00
    6   12   26      1.68      0.00
    8   12   26     -0.49      0.00
   10   12   26      0.11      0.00
   12   12   26     -1.26      0.00
    0   14   26     -1.31      0.00
    2   14   26     -1.12      0.00
    4   14   26      0.76      0.00
    6   14   26      0.65      0.00
    8   14   26      0.20      0.00
   10   14   26      0.12      0.00
   12   14   26     -0.18      0.00
   14   14   26      0.53      0.00
    0   16   26      2.59      0.00
    2   16   26      0.22      0.00
    4   16   26     -0.35      0.00
    6   16   26     -0.91      0.00
    8   16   26      0.13      0.00
   10   16   26      0.61      0.00
   12   16   26      1.72      0.00
    0   18   26      0.74      0.00
    2   18   26     -0.42      0.00
    4   18   26      0.69      0.00
    6   18   26     -1.44      0.00
    8   18   26     -0.80      0.00
   10   18   26      0.05      0.00
    0   20   26      0.06      0.00
    2   20   26      0.55      0.00
    4   20   26      0.59      0.00
    6   20   26     -0.07      0.00
    1    1   27     -0.36      0.00
    1    3   27      0.65      0.00
    3    3   27      1.08      0.00
    1    5   27      1.15      0.00
    3    5   27     -0.72      0.00
    5    5   27     -0.47      0.00
    1    7   27     -1.56      0.00
    3    7   27     -1.03      0.00
    5    7   27      0.12      0.00
    7    7   27      0.02      0.00
    1    9   27     -0.39      0.00
    3    9   27      0.56      0.00
    5    9   27      0.74      0.00
    7    9   27     -0.33      0.00
    9    9   27     -1.23      0.00
    1   11   27     -0.48      0.00
    3   11   27     -0.96      0.00
    5   11   27      0.82      0.00
    7   11   27     -0.41      0.00
    9   11   27      1.23      0.00
   11   11   27      3.44      0.00
    1   13   27      0.34      0.00
    3   13   27      0.08      0.00
    5   13   27     -0.10      0.00
    7   13   27      0.48      0.00
    9   13   27      1.13      0.00
   11   13   27     -0.43      0.00
   13   13   27     -0.65      0.00
    1   15   27      0.82      0.00
    3   15   27     -0.46      0.00
    5   15   27     -0.22      0.00
    7   15   27      0.63      0.00
    9   15   27     -1.07      0.00
   11   15   27     -0.11      0.00
    1   17   27     -0.43      0.00
    3   17   27     -0.23      0.00
    5   17   27      0.62      0.00
    7   17   27     -0.43      0.00
    9   17   27      0.12      0.00
    1   19   27     -1.69      0.00
    3   19   27      1.60      0.00
    5   19   27      0.20      0.00
    0    0   28      2.99      0.00
    0    2   28      0.42      0.00
    2    2   28     -0.96      0.00
    0    4   28     -0.58      0.00
    2    4   28     -0.68      0.00
    4    4   28      3.41      0.00
    0    6   28     -0.09      0.00
    2    6   28     -1.68      0.00
    4    6   28      0.65      0.00
    6    6   28     -0.16      0.00
    0    8   28      0.83      0.00
    2    8   28      0.09      0.00
    4    8   28     -0.02      0.00
    6    8   28      1.22      0.00
    8    8   28      2.16      0.00
    0   10   28     -0.94      0.00
    2   10   28     -0.25      0.00
    4   10   28      0.05      0.00
    6   10   28      1.07      0.00
    8   10   28     -0.08      0.00
   10   10   28     -0.78      0.00
    0   12   28     -1.92      0.00
    2   12   28      0.29      0.00
    4   12   28      0.52      0.00
    6   12   28     -0.27      0.00
    8   12   28      0.34      0.00
   10   12   28     -0.23      0.00
   12   12   28     -1.40      0.00
    0   14   28     -0.15      0.00
    2   14   28     -0.41      0.00
    4   14   28     -0.27      0.00
    6   14   28     -0.36      0.00
    8   14   28     -0.27      0.00
   10   14   28     -0.73      0.00
    0   16   28      2.60      0.00
    2   16   28     -0.99      0.00
    4   16   28      0.63      0.00
    6   16   28      1.26      0.00
    8   16   28      0.28      0.00
    0   18   28      0.60      0.00
    2   18   28     -1.48      0.00
    1    1   29      0.06      0.00
    1    3   29      0.10      0.00
    3    3   29     -0.10      0.00
    1    5   29      0.75      0.00
    3    5   29     -0.15      0.00
    5    5   29     -1.51      0.00
    1    7   29      0.19      0.00
    3    7   29     -0.81      0.00
    5    7   29     -1.05      0.00
    7    7   29      0.17      0.00
    1    9   29      0.43      0.00
    3    9   29      0.22      0.00
    5    9   29      0.80      0.00
    7    9   29      0.63      0.00
    9    9   29     -1.43      0.00
    1   11   29     -0.04      0.00
    3   11   29      0.58      0.00
    5   11   29     -0.56      0.00
    7   11   29      0.98      0.00
    9   11   29      0.11      0.00
   11   11   29      0.32      0.00
    1   13   29     -0.91      0.00
    3   13   29     -0.50      0.00
    5   13   29     -1.71      0.00
    7   13   29     -0.09      0.00
    9   13   29      0.12      0.00
    1   15   29     -0.31      0.00
    3   15   29     -0.14      0.00
    5   15   29      0.42      0.00
    7   15   29     -0.12      0.00
    0    0   30      1.21      0.00
    0    2   30      1.13      0.00
    2    2   30     -0.38      0.00
    0    4   30      1.28      0.00
    2    4   30     -0.37      0.00
    4    4   30      1.39      0.00
    0    6   30     -0.14      0.00
    2    6   30     -1.86      0.00
    4    6   30     -0.38      0.00
    6    6   30     -0.86      0.00
    0    8   30      0.32      0.00
    2    8   30     -0.60      0.00
    4    8   30     -0.16      0.00
    6    8   30      0.40      0.00
    8    8   30      1.08      0.00
    0   10   30     -0.88      0.00
    2   10   30      0.89      0.00
    4   10   30     -0.38      0.00
    6   10   30     -0.05      0.00
    8   10   30      0.91      0.00
   10   10   30     -1.68      0.00
    0   12   30     -1.05      0.00
    2   12   30      1.37      0.00
    4   12   30     -0.12      0.00
    6   12   30     -0.47      0.00
    8   12   30      0.56      0.00
    0   14   30      0.13      0.00
    2   14   30      0.17      0.00
    4   14   30     -0.17      0.00
    1    1   31     -0.55      0.00
    1    3   31     -0.37      0.00
    3    3   31     -0.91      0.00
    1    5   31     -0.47      0.00
    3    5   31     -0.33      0.00
    5    5   31      0.29      0.00
    1    7   31      0.92      0.00
    3    7   31      0.26      0.00
    5    7   31     -0.52      0.00
    7    7   31     -0.34      0.00
    1    9   31      0.02      0.00
    3    9   31      0.35      0.00
    5    9   31     -1.06      0.00
    7    9   31      0.63      0.00
    1   11   31     -0.94      0.00
    3   11   31      0.12      0.00
    5   11   31     -1.44      0.00
    0    0   32     -1.20      0.00
    0    2   32      0.39      0.00
    2    2   32      0.15      0.00
    0    4   32      1.54      0.00
    2    4   32     -0.27      0.00
    4    4   32     -0.52      0.00
    0    6   32     -0.81      0.00
    2    6   32     -1.82      0.00
    4    6   32     -1.26      0.00
    6    6   32     -1.13      0.00
    0    8   32     -0.68      0.00
    2    8   32     -0.34      0.00
    4    8   32     -1.16      0.00
    1    1   33      0.35      0.00
    1    3   33     -0.73      0.00
    3    3   33     -0.99      0.00
    1    5   33     -2.22      0.00
    1    1    1    124.95      0.00
    0    0    2    110.95      0.00
    0    2    2      4.25      0.00
    2    2    2    -61.94      0.00
    1    1    3    -60.18      0.00
    1    3    3     68.98      0.00
    0    0    4    -46.48      0.00
    0    2    4     66.34      0.00
    0    4    4    126.98      0.00
    3    3    5     13.54      0.00
    1    5    5     11.25      0.00
    5    5    5     18.04      0.00
    0    0    6     94.76      0.00
    2    6    6     18.19      0.00
    0    0   12     49.21      0.00
   18   20   20     -0.64      0.00
   18   18   22     -0.14      0.00
    8   22   24      0.98      0.00
   14   16   26      0.11      0.00
   13   15   27      1.02      0.00
   12   14   28     -0.41      0.00
    4   18   28     -0.71      0.00
   11   13   29      0.17      0.00
    1   17   29     -0.27      0.00
    6   14   30     -1.14      0.00
    9    9   31      0.25      0.00
    7   11   31      1.33      0.00
    1   13   31     -1.32      0.00
    6    8   32     -0.93      0.00
    0   10   32     -1.84      0.00
    2   10   32      0.02      0.00
    3    5   33     -0.80      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 -0.092 -0.035 -0.024     10846       375 ' '
   2  0.129  0.129  0.371         5         0 ' '
   3  0.129  0.129  0.629         5         0 ' '
   4  0.129  0.371  0.129         5         0 ' '
   5  0.129  0.371  0.871         5         0 ' '
   6  0.129  0.629  0.129         5         0 ' '
   7  0.129  0.629  0.871         5         0 ' '
   8  0.129  0.871  0.371         5         0 ' '
   9  0.129  0.871  0.629         5         0 ' '
  10  0.371  0.129  0.129         5         0 ' '
  11  0.371  0.129  0.871         5         0 ' '
  12  0.371  0.371  0.371         5         0 ' '
  13  0.371  0.371  0.629         5         0 ' '
  14  0.371  0.629  0.371         5         0 ' '
  15  0.371  0.629  0.629         5         0 ' '
  16  0.371  0.871  0.129         5         0 ' '
  17  0.371  0.871  0.871         5         0 ' '
  18  0.629  0.129  0.129         5         0 ' '
  19  0.629  0.129  0.871         5         0 ' '
  20  0.629  0.371  0.371         5         0 ' '
  21  0.629  0.371  0.629         5         0 ' '
  22  0.629  0.629  0.371         5         0 ' '
  23  0.629  0.629  0.629         5         0 ' '
  24  0.629  0.871  0.129         5         0 ' '
  25  0.629  0.871  0.871         5         0 ' '
  26  0.871  0.129  0.371         5         0 ' '
  27  0.871  0.129  0.629         5         0 ' '
  28  0.871  0.371  0.129         5         0 ' '
  29  0.871  0.371  0.871         5         0 ' '
  30  0.871  0.629  0.129         5         0 ' '
  31  0.871  0.629  0.871         5         0 ' '
  32  0.871  0.871  0.371         5         0 ' '
  33  0.871  0.871  0.629         5         0 ' '
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    1    1    1     1.326
    0    0    2     1.532
    0    2    2     2.166
    2    2    2     2.653
    1    1    3     2.540
    1    3    3     3.339
    0    0    4     3.064
    0    2    4     3.426
    0    4    4     4.335
    3    3    5     5.027
    1    5    5     5.476
    5    5    5     6.646
    0    0    6     4.599
    2    6    6     6.690
    0    0   12     9.228
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
_shelx_fab_checksum              43780
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
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
Zn1 Zn 0.29320(2) 0.20680(2) 0.20680(2) 0.0393(4) Uani 1 6 d S T P
O1 O 0.2500 0.2500 0.2500 0.0347(13) Uani 1 24 d S T P
O2 O 0.36588(11) 0.21921(9) 0.21921(9) 0.0701(9) Uani 1 2 d S T P
C1 C 0.38820(18) 0.2500 0.2500 0.0607(14) Uani 1 4 d S T P
C2 C 0.4463(2) 0.2500 0.2500 0.0709(17) Uani 1 4 d S T P
C3 C 0.47328(19) 0.28259(16) 0.28259(16) 0.095(2) Uani 1 2 d S T P
N1 N 0.4501(9) 0.3180(7) 0.3180(7) 0.124(8) Uani 0.25 2 d S TU P
C4 C 0.4775(13) 0.3552(10) 0.3552(10) 0.155(13) Uani 0.25 2 d S TU P
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 0.0393(4) 0.0393(4) 0.0393(4) -0.00190(12) 0.00190(12) 0.00190(12)
O1 0.0347(13) 0.0347(13) 0.0347(13) 0.000 0.000 0.000
O2 0.0349(13) 0.0877(13) 0.0877(13) -0.0194(17) 0.0007(9) 0.0007(9)
C1 0.034(2) 0.074(2) 0.074(2) -0.001(3) 0.000 0.000
C2 0.034(2) 0.089(3) 0.089(3) -0.009(3) 0.000 0.000
C3 0.044(3) 0.120(3) 0.120(3) -0.048(4) 0.0000(14) 0.0000(14)
N1 0.073(10) 0.149(11) 0.149(11) -0.037(13) -0.010(7) -0.010(7)
C4 0.134(19) 0.166(14) 0.166(14) -0.053(16) 0.009(10) 0.009(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3260 1.3880 '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
O2 Zn1 O2 107.16(11) . 63
O2 Zn1 O2 107.16(11) . 88
O2 Zn1 O2 107.16(11) 63 88
O2 Zn1 O1 111.69(10) . .
O2 Zn1 O1 111.69(10) 63 .
O2 Zn1 O1 111.69(10) 88 .
O2 Zn1 Zn1 76.43(10) . 148
O2 Zn1 Zn1 124.75(8) 63 148
O2 Zn1 Zn1 124.75(8) 88 148
O1 Zn1 Zn1 35.3 . 148
O2 Zn1 Zn1 124.75(8) . 122
O2 Zn1 Zn1 124.75(8) 63 122
O2 Zn1 Zn1 76.43(10) 88 122
O1 Zn1 Zn1 35.3 . 122
Zn1 Zn1 Zn1 60.0 148 122
O2 Zn1 Zn1 124.75(8) . 75
O2 Zn1 Zn1 76.43(10) 63 75
O2 Zn1 Zn1 124.75(8) 88 75
O1 Zn1 Zn1 35.3 . 75
Zn1 Zn1 Zn1 60.0 148 75
Zn1 Zn1 Zn1 60.0 122 75
Zn1 O1 Zn1 109.5 148 75
Zn1 O1 Zn1 109.5 148 122
Zn1 O1 Zn1 109.5 75 122
Zn1 O1 Zn1 109.5 148 .
Zn1 O1 Zn1 109.5 75 .
Zn1 O1 Zn1 109.5 122 .
C1 O2 Zn1 130.7(3) . .
O2 C1 O2 125.7(5) . 30
O2 C1 C2 117.1(2) . .
O2 C1 C2 117.1(2) 30 .
C3 C2 C3 119.3(6) . 30
C3 C2 C1 120.4(3) . .
C3 C2 C1 120.4(3) 30 .
C2 C3 C3 120.4(3) . 102_655
C2 C3 N1 124.8(10) . .
C3 C3 N1 114.8(9) 102_655 .
C3 N1 C4 128(2) . .
C4 C4 N1 117.6(16) 102_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.927(3) .
Zn1 O2 1.927(3) 63
Zn1 O2 1.927(3) 88
Zn1 O1 1.9285(6) .
Zn1 Zn1 3.1491(10) 148
Zn1 Zn1 3.1491(10) 122
Zn1 Zn1 3.1491(10) 75
O1 Zn1 1.9284(6) 148
O1 Zn1 1.9284(6) 75
O1 Zn1 1.9284(6) 122
O2 C1 1.261(4) .
C1 O2 1.261(4) 30
C1 C2 1.497(7) .
C2 C3 1.377(6) .
C2 C3 1.377(6) 30
C3 C3 1.377(10) 102_655
C3 N1 1.42(3) .
N1 C4 1.53(4) .
C4 C4 1.16(7) 102_655
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 O2 C1 O2 0.000(0) . 30
Zn1 O2 C1 C2 180.000(0) . .
O2 C1 C2 C3 180.000(0) . .
O2 C1 C2 C3 0.000(0) 30 .
O2 C1 C2 C3 0.000(0) . 30
O2 C1 C2 C3 180.000(0) 30 30
C3 C2 C3 C3 0.000(1) 30 102_655
C1 C2 C3 C3 180.000(0) . 102_655
C3 C2 C3 N1 180.000(2) 30 .
C1 C2 C3 N1 0.000(2) . .
C2 C3 N1 C4 180.000(2) . .
C3 C3 N1 C4 0.000(3) 102_655 .
C3 N1 C4 C4 0.000(6) . 102_655
