#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/70/7237019.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_7237019
loop_
_publ_author_name
'Hang, Hao'
'Fei, Bin'
'Chen, Xiu Qin'
'Tong, Ming Liang'
'Ksenofontov, Vadim'
'Gural'skiy, Il’ya A.'
'Bao, Xin'
_publ_section_title
;
 Multiple spin phases in a switchable Fe(ii) complex: polymorphism and
 symmetry breaking effects
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3352
_journal_paper_doi               10.1039/C7TC05111E
_journal_volume                  6
_journal_year                    2018
_chemical_absolute_configuration unknown
_chemical_formula_moiety         '2(C9 H8 Br Fe0.5 N5)'
_chemical_formula_sum            'C18 H16 Br2 Fe N10'
_chemical_formula_weight         588.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2bc 2'
_space_group_name_H-M_alt        'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-10-30 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8257(8)
_cell_length_b                   13.4735(12)
_cell_length_c                   17.2070(16)
_cell_measurement_reflns_used    4841
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.4720
_cell_measurement_theta_min      2.8092
_cell_volume                     2046.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18489
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.491
_diffrn_reflns_theta_min         2.809
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0345
_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)+(0.0191P)²+2.7274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2807
_reflns_number_total             3756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc05111e2.cif
_cod_data_source_block           alpha-123K
_cod_database_code               7237019
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed U12: Fe1(0) Fe2(0)
 Fixed U13: Fe1(0) Fe2(0)
 Fixed Uiso: H2(0.023) H13(0.024) H6A(0.028) H6B(0.028) H7(0.023) H15A(0.027)
 H15B(0.027) H10(0.019) H1(0.02) H3(0.026) H4(0.029) H12(0.028) H16A(0.028)
 H16B(0.028) H7A(0.046) H7B(0.046)
 Fixed X: H2(0.4554) H13(-0.0449) H6A(0.4041) H6B(0.5734) H7(0.0039)
 H15A(0.042) H15B(-0.1242) H10(0.2531) H1(0.7201) H3(0.6077) H4(0.5027)
 H12(0.0656) H16A(-0.2464) H16B(-0.1694) H7A(0.3096) H7B(0.2315)
 Fixed Y: Fe1(0.5) Fe2(0) H2(0.4546) H13(0.333) H6A(0.2842) H6B(0.3066)
 H7(0.0444) H15A(0.1992) H15B(0.1926) H10(0.0967) H1(0.4156) H3(0.127)
 H4(0.1524) H12(0.3693) H16A(0.0528) H16B(-0.0532) H7A(0.4026) H7B(0.4389)
 Fixed Z: Fe1(0.5) Fe2(0.5) H2(0.6116) H13(0.4665) H6A(0.5655) H6B(0.5949)
 H7(0.62) H15A(0.5959) H15B(0.5586) H10(0.3489) H1(0.3399) H3(0.346) H4(0.4701)
 H12(0.3461) H16A(0.5557) H16B(0.5711) H7A(0.4701) H7B(0.5494)
;
_shelx_res_file
;
TITL
CELL 0.71076 8.8257 13.4735 17.207 90 90 90
ZERR 4 0.0008 0.0012 0.0016 0 0 0
LATT -1
SYMM -X,0.5-Y,0.5+Z
SYMM +X,-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SFAC C H Br Fe N
UNIT 72 64 8 4 40

L.S. 4
PLAN  20
TEMP -150.15
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT -2 150
OMIT 1 9 17
OMIT -1 9 17
OMIT 0 9 17
REM <olex2.extras>
REM <HklSrc "%.\\d161102a_0m.hkl">
REM </olex2.extras>

WGHT    0.019100    2.727400
BASF   0.53626
FVAR       0.24974
BR2   3    0.263373    0.255685    0.239715    11.00000    0.03253    0.02765 =
         0.01814    0.00719    0.00460   -0.00344
BR1   3    0.763022    0.255469    0.234476    11.00000    0.03134    0.02927 =
         0.01632   -0.00689    0.00336    0.00366
FE1   4    0.628654    0.500000    0.500000    10.50000    0.01420    0.01682 =
         0.01171   -0.00078    0.00000    0.00000
FE2   4    0.147065    0.000000    0.500000    10.50000    0.01620    0.01531 =
         0.01171    0.00222    0.00000    0.00000
N4    5    1.011943    0.413054    0.645359    11.00000    0.02029    0.03125 =
         0.01754   -0.00409   -0.00099    0.00960
N1    5    0.622177    0.376418    0.439060    11.00000    0.01532    0.01812 =
         0.01681   -0.00146   -0.00185   -0.00263
N6    5    0.131408    0.125939    0.443213    11.00000    0.00918    0.02123 =
         0.01167    0.00244    0.00053   -0.00211
N8    5    0.303851   -0.053412    0.431170    11.00000    0.02276    0.01862 =
         0.01770    0.00391   -0.00133   -0.00289
N9    5    0.524468   -0.082229    0.348154    11.00000    0.01936    0.03019 =
         0.00894    0.00358    0.00341    0.00255
C5    1    0.556768    0.298386    0.475880    11.00000    0.02059    0.02394 =
         0.01145    0.00287   -0.00212   -0.00111
C9    1    1.020390    0.450943    0.716073    11.00000    0.01387    0.01846 =
         0.02787    0.01173    0.00000    0.00241
N2    5    0.462549    0.430319    0.556822    11.00000    0.01917    0.02922 =
         0.00927   -0.00099    0.00456   -0.00449
AFIX  13
H2    2    0.455386    0.454551    0.611630    11.00000   -1.20000
AFIX   0
N3    5    0.786439    0.443476    0.566390    11.00000    0.01402    0.02047 =
         0.01320   -0.00366    0.00344    0.00679
N5    5    1.034117    0.482678    0.777900    11.00000    0.03523    0.04073 =
         0.01729   -0.00366   -0.00020   -0.00400
C2    1    0.673975    0.269366    0.333495    11.00000    0.01775    0.02287 =
         0.01302   -0.00134   -0.00364    0.00205

C13   1    0.018069    0.285432    0.441548    11.00000    0.02373    0.02474 =
         0.01166   -0.00072   -0.00019    0.00472
AFIX  43
H13   2   -0.044859    0.332980    0.466452    11.00000   -1.20000
AFIX   0

C6    1    0.496998    0.323097    0.554793    11.00000    0.03097    0.01639 =
         0.02152    0.00310   -0.00105   -0.00628
AFIX  23
H6A   2    0.404139    0.284202    0.565477    11.00000   -1.20000
H6B   2    0.573398    0.306627    0.594898    11.00000   -1.20000
AFIX   0

N7    5   -0.017300    0.059500    0.564191    11.00000    0.01815    0.02276 =
         0.01573    0.00309   -0.00185   -0.00345
AFIX  13
H7    2    0.003876    0.044387    0.620043    11.00000   -1.20000
AFIX   0
C15   1   -0.018939    0.167810    0.554347    11.00000    0.02265    0.03143 =
         0.01359   -0.00211    0.00542    0.00284
AFIX  23
H15A  2    0.042025    0.199229    0.595907    11.00000   -1.20000
H15B  2   -0.124187    0.192626    0.558644    11.00000   -1.20000
AFIX   0
C14   1    0.044727    0.195119    0.476668    11.00000    0.01667    0.01793 =
         0.02156    0.00007    0.00065    0.00257
N10   5    0.552916   -0.004376    0.219180    11.00000    0.03372    0.03822 =
         0.01845    0.00226   -0.00328   -0.00531
C10   1    0.192796    0.145948    0.373403    11.00000    0.01024    0.02027 =
         0.01649   -0.00331    0.00056    0.00146
AFIX  43
H10   2    0.253128    0.096664    0.348881    11.00000   -1.20000
AFIX   0
C11   1    0.171424    0.234750    0.336471    11.00000    0.01281    0.02594 =
         0.01372    0.00207    0.00085   -0.00401
C18   1    0.532107   -0.039682    0.278922    11.00000    0.01382    0.02568 =
         0.02378   -0.00470   -0.00532   -0.00110

C1    1    0.677471    0.361386    0.367630    11.00000    0.01498    0.02098 =
         0.01504   -0.00339   -0.00567    0.00106
AFIX  43
H1    2    0.720094    0.415611    0.339928    11.00000   -1.20000
AFIX   0

C17   1    0.404706   -0.063784    0.390193    11.00000    0.02059    0.01345 =
         0.01542   -0.00020   -0.00536   -0.00243
C8    1    0.889697    0.430698    0.606394    11.00000    0.01872    0.01470 =
         0.01361   -0.00163    0.00380    0.00234
C3    1    0.610337    0.190514    0.369852    11.00000    0.02482    0.02256 =
         0.01779   -0.00457   -0.00328   -0.00072
AFIX  43
H3    2    0.607703    0.126971    0.345962    11.00000   -1.20000
AFIX   0
C4    1    0.549359    0.205673    0.442909    11.00000    0.03130    0.01186 =
         0.02913    0.00096   -0.00120   -0.00828
AFIX  43
H4    2    0.502737    0.152422    0.470069    11.00000   -1.20000
AFIX   0

C12   1    0.082091    0.307079    0.370637    11.00000    0.02296    0.01608 =
         0.03023    0.00266   -0.00561   -0.00174
AFIX  43
H12   2    0.065626    0.369285    0.346055    11.00000   -1.20000
AFIX   0
C16   1   -0.159211    0.009995    0.542165    11.00000    0.01119    0.02985 =
         0.02817    0.00055    0.00611    0.00569
AFIX  23
H16A  2   -0.246443    0.052834    0.555698    11.00000   -1.20000
H16B  2   -0.169356   -0.053163    0.571105    11.00000   -1.20000
AFIX   0

C7    1    0.318964    0.449303    0.514260    11.00000    0.01742    0.05665 =
         0.03992   -0.00183    0.00343   -0.00050
AFIX  23
H7A   2    0.309641    0.402556    0.470129    11.00000   -1.20000
H7B   2    0.231546    0.438916    0.549384    11.00000   -1.20000
AFIX   0
HKLF 4

REM
REM R1 =  0.0345 for    2807 Fo > 4sig(Fo)  and  0.0641 for all    3756 data
REM    282 parameters refined using      0 restraints

END

WGHT      0.0191      2.7275

REM Highest difference peak  0.768,  deepest hole -0.492,  1-sigma level  0.102
Q1    1  -0.3521  0.0000  0.5000  10.50000  0.05    0.77
Q2    1   0.1151  0.5000  0.5000  10.50000  0.05    0.67
Q3    1   0.2617  0.2584  0.2888  11.00000  0.05    0.62
Q4    1   0.7655  0.2601  0.2813  11.00000  0.05    0.55
Q5    1   0.1607  0.4224  0.5040  11.00000  0.05    0.49
Q6    1   0.8570  0.1966  0.2666  11.00000  0.05    0.44
Q7    1   0.6882  0.2664  0.2888  11.00000  0.05    0.42
Q8    1   0.8603  0.5000  0.5000  10.50000  0.05    0.42
Q9    1   0.1527  0.2355  0.1933  11.00000  0.05    0.40
Q10   1   0.2555  0.1561  0.2165  11.00000  0.05    0.38
Q11   1   0.3367  0.5057  0.5451  11.00000  0.05    0.38
Q12   1   0.1855  0.5001  0.5386  11.00000  0.05    0.38
Q13   1   0.2425 -0.0237  0.4396  11.00000  0.05    0.38
Q14   1   0.1765  0.2751  0.2405  11.00000  0.05    0.38
Q15   1   0.5289  0.2262  0.3790  11.00000  0.05    0.36
Q16   1   0.2836  0.4454  0.5073  11.00000  0.05    0.36
Q17   1   0.2135  0.3367  0.2655  11.00000  0.05    0.36
Q18   1   0.5709  0.0371  0.4429  11.00000  0.05    0.35
Q19   1   0.5813  0.4467  0.4296  11.00000  0.05    0.34
Q20   1   0.4493  0.1619  0.2208  11.00000  0.05    0.34
;
_shelx_res_checksum              1202
_shelx_hkl_file
;
   4   0   0 1690.01 39.1887   1
   5   0   0 140.316 15.2441   1
   6   0   0 71.5893 11.9614   1
   7   0   0 63.7602 12.5837   1
   8   0   0 552.161 29.3549   1
   9   0   0 -5.6195 15.9348   1
  10   0   0 139.086 21.4629   1
   2   1   0 -1.5545 3.12176   1
  -2  -1   0 1.56726 2.81129   1
   2  -1   0 1.84136 2.31435   1
  -2   1   0 0.27201 2.16351   1
  -3  -1   0 47.0357 4.85660   1
   3  -1   0 29.9184 6.25714   1
   3   1   0 36.6045 3.53623   1
   4   1   0 -0.1272 2.64563   1
  -4  -1   0 6.97550 2.58530   1
   4  -1   0 3.53362 6.81874   1
   5  -1   0 898.075 28.1903   1
   5   1   0 924.688 27.0522   1
   6   1   0 23.9271 9.74373   1
   6  -1   0 37.9295 10.7098   1
   7   1   0 269.430 22.2717   1
   8  -1   0 8.19193 12.5600   1
   8   1   0 15.9986 13.5448   1
   9   1   0 13.3980 16.2799   1
   9  -1   0 -7.0608 17.1223   1
  10  -1   0 32.1578 18.8671   1
  10   1   0 22.3778 17.7078   1
   0   2   0 412.382 9.64972   1
   0  -2   0 409.855 11.6907   1
   0  -2   0 424.270 12.1867   1
   0   2   0 427.891 11.0543   1
  -1  -2   0 -1.0775 3.46754   1
   1   2   0 1.20209 3.57188   1
   1  -2   0 -2.8814 3.64759   1
  -1   2   0 1.51986 3.29615   1
   1  -2   0 1.00313 3.40391   1
  -1   2   0 1.34551 2.59985   1
  -2  -2   0 3277.31 64.5494   1
  -2   2   0 3334.06 63.9159   1
   2   2   0 3317.93 64.6198   1
   2  -2   0 3320.38 63.9823   1
   2  -2   0 3304.87 66.4743   1
   3  -2   0 3.43813 7.13477   1
  -3   2   0 3.65476 3.34858   1
  -3  -2   0 6.91149 4.08706   1
   3   2   0 1.09341 4.28844   1
   3  -2   0 10.1604 3.36918   1
   4  -2   0 2417.57 46.3018   1
   4  -2   0 2449.81 53.5257   1
  -4  -2   0 2343.24 47.6398   1
   4   2   0 2420.76 47.8648   1
   5  -2   0 25.6021 9.53107   1
   5   2   0 21.4423 4.19164   1
   5   2   0 22.8695 8.09046   1
  -5  -2   0 22.9904 4.20865   1
   6   2   0 1418.10 37.7278   1
  -6  -2   0 1383.98 28.2510   1
   6  -2   0 1411.09 39.7536   1
   7  -2   0 36.2255 13.3805   1
   7   2   0 30.4507 11.7685   1
   8  -2   0 94.1590 16.5241   1
   8   2   0 80.6614 15.4681   1
   9  -2   0 3.57393 16.5829   1
   9   2   0 -13.908 15.5436   1
  10   2   0 76.7424 19.5176   1
  10  -2   0 22.8627 20.8979   1
   0  -3   0 1.05489 3.79256   1
   0   3   0 0.39300 2.83263   1
   0  -3   0 -4.3236 4.71987   1
   0   3   0 0.29073 4.97289   1
   0   3   0 -1.6279 3.80386   1
   0  -3   0 -1.3205 3.02630   1
   1   3   0 -1.2090 5.08672   1
  -1  -3   0 -0.6153 4.87960   1
   1  -3   0 3.46030 4.60919   1
   1  -3   0 3.09668 4.74767   1
  -1   3   0 2.68098 3.70520   1
  -1   3   0 0.73479 5.04491   1
   1  -3   0 4.38061 3.68554   1
  -2  -3   0 9.41374 5.39505   1
  -2   3   0 -0.2274 4.73468   1
   2  -3   0 6.32975 4.83543   1
   2  -3   0 10.1526 5.80201   1
   2   3   0 -0.4558 5.35734   1
   3  -3   0 8.15974 6.81116   1
   3  -3   0 10.7582 4.63651   1
   3   3   0 10.2763 5.31312   1
  -3   3   0 7.26301 4.51574   1
  -3  -3   0 12.1896 5.10539   1
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   9   3   2 59.4030 15.5940   1
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   7  -1   3 263.328 24.3293   1
   7   1   3 278.577 21.6904   1
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   6  -3  -3 176.750 9.25481   1
   6   3   3 175.057 16.8255   1
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   8  -3   3 169.467 19.4936   1
   8   3  -3 164.283 9.85122   1
   8  -3  -3 161.527 19.6082   1
   9   3  -3 9.78335 15.0598   1
   9  -3   3 23.7900 16.6182   1
   9  -3  -3 -2.9908 18.0333   1
   9   3   3 -0.7135 14.5106   1
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  10   3   3 44.8719 18.9156   1
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   4  -4   3 59.6045 9.92393   1
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   4   4  -3 57.7217 8.10080   1
   4  -4   3 62.1185 6.61433   1
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   5  -4   3 17.4903 5.57948   1
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   5  -4   3 31.7922 10.1448   1
   5   4  -3 13.0077 7.42416   1
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   5   4   3 12.2903 7.32085   1
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   7  -4   3 37.8309 14.5463   1
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   7  -4  -3 28.6851 5.58006   1
   7   4   3 28.9450 10.5622   1
   7  -4  -3 29.3284 5.07720   1
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   8  -4   3 96.3135 17.2523   1
   8   4  -3 71.9165 8.38136   1
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   8   4   3 62.8070 13.3706   1
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   8  -4  -3 56.0393 15.9522   1
   9   4  -3 30.3349 15.7320   1
   9  -4   3 45.1092 18.6655   1
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   2   5  -3 148.861 13.1844   1
   2  -5   3 143.443 13.8232   1
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   2   5   3 156.906 12.5718   1
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   3  -5   3 328.761 14.6192   1
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   3  -5   3 320.799 17.6438   1
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   3   5  -3 310.210 15.8299   1
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   3   5   3 308.292 15.5242   1
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   4  -5   3 37.3899 10.0241   1
   4   5  -3 48.3827 8.72128   1
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   4  -5   3 56.6412 7.67116   1
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   4   5   3 50.5345 6.27271   1
   4   5   3 47.7087 8.08911   1
   4  -5  -3 48.6462 7.88861   1
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   5  -5   3 91.2847 13.6057   1
   5   5  -3 81.6771 10.0188   1
   5   5   3 85.3633 11.8549   1
   5   5   3 94.4272 12.7783   1
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   5  -5  -3 99.7783 12.3550   1
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   6  -5   3 499.750 26.8773   1
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   6   5  -3 458.384 19.9655   1
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   4  -3  -8 557.368 20.8841   1
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  -3   1  19 37.1620 9.04906   1
   3  -1 -19 92.0418 20.3597   1
  -3   1 -19 68.1041 18.6127   1
  -3   1 -19 38.1906 23.3325   1
  -3  -1  19 42.9618 8.09117   1
  -3   1 -19 39.6275 8.43561   1
  -4   1  19 15.0280 8.70527   1
  -4  -1 -19 48.1995 20.3699   1
  -4  -1 -19 -19.717 18.1796   1
   4   1 -19 3.63644 18.3923   1
  -4  -1 -19 -3.4793 9.34613   1
  -4   1 -19 42.7857 19.1133   1
  -4   1 -19 -8.0005 17.5913   1
   4  -1 -19 -15.723 19.2009   1
   0   2 -19 5.69181 17.7265   1
   0  -2  19 21.5929 4.99085   1
   0   2  19 17.2294 7.24144   1
   0  -2 -19 14.1342 17.1158   1
  -1  -2 -19 10.0913 16.9753   1
   1   2 -19 -12.823 16.2325   1
  -1   2  19 -6.0112 7.75653   1
   1  -2 -19 -10.095 16.7222   1
  -1   2 -19 -9.4735 17.1504   1
   2   2 -19 105.965 19.8221   1
  -2  -2 -19 123.989 22.4164   1
  -2   2  19 77.4381 10.1092   1
  -2  -2 -19 87.9518 12.0383   1
   2  -2 -19 99.8605 19.4122   1
  -2   2 -19 62.2280 18.8262   1
  -3  -2 -19 24.3699 10.0713   1
  -3  -2 -19 2.05451 19.2184   1
   3   2 -19 26.1809 19.0619   1
  -3   2  19 28.4030 8.80010   1
  -3  -2 -19 10.8179 18.7790   1
  -3   2 -19 17.6405 18.3998   1
  -3  -2  19 8.90694 6.68955   1
   3  -2 -19 13.0482 17.7350   1
  -3   2 -19 3.51100 20.4105   1
   4   2 -19 49.1536 18.4354   1
  -4  -2 -19 23.2809 20.5269   1
  -4  -2 -19 58.4404 18.9519   1
  -4   2 -19 29.2235 19.5739   1
   4  -2 -19 41.5607 19.1579   1
   0  -3 -19 19.0770 17.9557   1
   0   3 -19 -45.486 16.9814   1
   0   3  19 3.78922 7.37932   1
  -1  -3 -19 71.6538 20.1772   1
   1   3 -19 35.9893 17.0680   1
  -1   3  19 63.9333 10.1747   1
  -1  -3  19 82.8945 10.1598   1
   1  -3 -19 38.0530 19.7739   1
  -1   3 -19 51.8965 19.8080   1
  -2  -3 -19 -13.484 12.5947   1
  -2  -3 -19 55.8101 19.5944   1
  -2   3  19 -6.8409 8.29834   1
   2   3 -19 5.32673 17.9555   1
  -2   3 -19 -22.348 16.5857   1
   2  -3 -19 9.17868 17.8463   1
  -3  -3 -19 99.2042 20.6810   1
  -3   3  19 124.993 17.7067   1
  -3  -3 -19 56.5379 19.5531   1
   3   3 -19 82.0971 21.0820   1
  -3   3 -19 74.5765 19.4652   1
   3  -3 -19 110.538 21.1441   1
  -3  -3  19 68.6166 7.69953   1
   0  -4 -19 3.53975 17.6684   1
   0   4  19 14.6882 8.04084   1
   0  -4  19 -1.0354 17.3583   1
   0   4 -19 -7.9412 18.4314   1
  -1  -4 -19 19.1786 17.7319   1
   1  -4  19 -6.3818 17.8568   1
  -1  -4 -19 -5.6023 11.3238   1
   1   4 -19 -13.953 16.7843   1
  -1  -4  19 0.49670 4.79435   1
   1  -4 -19 27.4187 18.4006   1
  -1  -4  19 16.9644 18.3532   1
  -1   4 -19 -9.0688 18.0336   1
  -2  -4 -19 34.9596 19.8052   1
  -2   4  19 9.10985 8.74410   1
   2   4 -19 28.2698 18.8341   1
  -2  -4 -19 27.4688 12.0503   1
  -2  -4  19 25.5491 18.7247   1
  -2   4 -19 27.7409 19.6377   1
  -2   4 -19 -14.170 17.9309   1
   2  -4 -19 43.9243 19.1361   1
  -3  -4 -19 18.1613 19.4483   1
   3   4 -19 39.9786 17.8311   1
  -3   4  19 0.35997 9.25427   1
  -3  -4 -19 24.6955 17.9216   1
  -3  -4 -19 3.11554 11.7191   1
  -3   4 -19 -21.247 16.8430   1
   3  -4 -19 24.9198 17.7593   1
  -3  -4  19 37.0968 19.7905   1
   0   5 -19 -21.783 16.9062   1
   0  -5 -19 5.06265 16.9714   1
   0  -5 -19 -0.3566 11.6268   1
   0  -5 -19 11.5135 17.6438   1
   0   5  19 22.9607 8.76395   1
   0  -5  19 61.9817 19.5919   1
  -1  -5 -19 77.5042 18.7694   1
  -1  -5 -19 53.2376 19.9337   1
   1  -5  19 135.142 22.4790   1
  -1   5  19 58.7386 10.1420   1
  -1  -5 -19 84.1958 14.6127   1
  -1  -5  19 90.5193 20.8398   1
   1  -5 -19 61.3877 18.6725   1
  -1   5 -19 106.752 20.4978   1
   1  -5 -19 104.830 19.6222   1
  -2  -5 -19 16.0684 11.3552   1
  -2  -5 -19 -10.155 17.5794   1
   2   5 -19 59.4380 25.5210   1
  -2  -5 -19 -3.7348 18.0966   1
  -2   5  19 20.9536 8.71864   1
   2  -5  19 33.0307 18.4883   1
  -2   5 -19 -7.0263 17.6439   1
   2  -5 -19 26.7099 18.5835   1
  -2  -5  19 49.8336 27.1171   1
   0   6  19 21.0418 8.39437   1
  -1   6  19 -7.5274 8.63710   1
   0   0 -20 -4.9020 17.0579   1
  -1   0 -20 -29.807 17.1566   1
  -1   0  20 -10.754 6.67939   1
   1   0 -20 -21.423 17.5298   1
  -2   0  20 -13.785 7.23314   1
  -2   0 -20 -10.937 17.7955   1
  -3   0 -20 26.1826 22.3894   1
   0  -1 -20 361.991 31.4178   1
   0  -1  20 396.113 17.4234   1
   0   1  20 375.216 17.4459   1
   0   1 -20 293.897 29.7304   1
  -1  -1 -20 22.1329 17.4725   1
  -1   1  20 5.26113 7.44884   1
   1   1 -20 11.4050 15.3454   1
   1  -1 -20 34.2444 16.7757   1
  -1  -1  20 14.4156 6.49081   1
  -1   1 -20 -19.630 17.7538   1
  -2   1  20 315.961 19.1741   1
   2   1 -20 394.482 39.3612   1
  -2  -1 -20 357.387 33.3132   1
  -2   1 -20 347.846 33.7245   1
  -2  -1  20 365.064 17.5684   1
   0   2 -20 118.568 19.8832   1
   0   2  20 176.325 14.6685   1
  -1   2  20 -1.3967 7.92782   1
  -1  -2 -20 5.41620 16.2974   1
  -1  -2  20 6.53613 7.28364   1
   1  -2 -20 41.9102 18.1061   1
  -1   2 -20 1.51079 18.1483   1
  -2   2  20 5.17336 7.80698   1
  -2  -2  20 8.02774 6.28664   1
  -2   2 -20 4.70969 17.7542   1
   0   3  20 769.912 26.0942   1
  -1   3  20 48.1450 9.36185   1
  -1  -3  20 50.3424 5.80673   1
  -2   3 -20 304.627 32.7389   1
   0   4  20 3.72737 7.54047   1
   0   0   0    0.00    0.00   0

 _exptl_absorpt_process_details 'SADABS 2014/5'
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.7452
 _exptl_absorpt_correction_T_min  0.6117
 _exptl_special_details
;
_shelx_hkl_checksum              9872
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br2 Br 0.26337(12) 0.25569(6) 0.23972(5) 0.0261(3) Uani 1 1 d . . .
Br1 Br 0.76302(12) 0.25547(6) 0.23448(5) 0.0256(3) Uani 1 1 d . . .
Fe1 Fe 0.6287(2) 0.5000 0.5000 0.0142(4) Uani 1 2 d S T P
Fe2 Fe 0.1471(2) 0.0000 0.5000 0.0144(4) Uani 1 2 d S T P
N4 N 1.0119(10) 0.4131(5) 0.6454(5) 0.0230(19) Uani 1 1 d . . .
N1 N 0.6222(9) 0.3764(5) 0.4391(4) 0.0167(17) Uani 1 1 d . . .
N6 N 0.1314(8) 0.1259(5) 0.4432(4) 0.0140(17) Uani 1 1 d . . .
N8 N 0.3039(9) -0.0534(5) 0.4312(5) 0.0197(19) Uani 1 1 d . . .
N9 N 0.5245(9) -0.0822(5) 0.3482(4) 0.0195(18) Uani 1 1 d . . .
C5 C 0.5568(11) 0.2984(7) 0.4759(5) 0.019(2) Uani 1 1 d . . .
C9 C 1.0204(12) 0.4509(7) 0.7161(6) 0.020(2) Uani 1 1 d . . .
N2 N 0.4625(9) 0.4303(5) 0.5568(4) 0.0192(18) Uani 1 1 d . . .
H2 H 0.4554 0.4546 0.6116 0.023 Uiso 1 1 calc R U .
N3 N 0.7864(9) 0.4435(5) 0.5664(4) 0.0159(17) Uani 1 1 d . . .
N5 N 1.0341(10) 0.4827(6) 0.7779(5) 0.031(2) Uani 1 1 d . . .
C2 C 0.6740(11) 0.2694(7) 0.3335(5) 0.0179(19) Uani 1 1 d . . .
C13 C 0.0181(11) 0.2854(7) 0.4415(5) 0.020(2) Uani 1 1 d . . .
H13 H -0.0449 0.3330 0.4665 0.024 Uiso 1 1 calc R U .
C6 C 0.4970(13) 0.3231(5) 0.5548(6) 0.023(2) Uani 1 1 d . . .
H6A H 0.4041 0.2842 0.5655 0.028 Uiso 1 1 calc R U .
H6B H 0.5734 0.3066 0.5949 0.028 Uiso 1 1 calc R U .
N7 N -0.0173(9) 0.0595(5) 0.5642(5) 0.0189(17) Uani 1 1 d . . .
H7 H 0.0039 0.0444 0.6200 0.023 Uiso 1 1 calc R U .
C15 C -0.0189(12) 0.1678(6) 0.5543(5) 0.023(2) Uani 1 1 d . . .
H15A H 0.0420 0.1992 0.5959 0.027 Uiso 1 1 calc R U .
H15B H -0.1242 0.1926 0.5586 0.027 Uiso 1 1 calc R U .
C14 C 0.0447(11) 0.1951(7) 0.4767(5) 0.019(2) Uani 1 1 d . . .
N10 N 0.5529(10) -0.0044(6) 0.2192(5) 0.0301(19) Uani 1 1 d . . .
C10 C 0.1928(10) 0.1459(6) 0.3734(5) 0.016(2) Uani 1 1 d . . .
H10 H 0.2531 0.0967 0.3489 0.019 Uiso 1 1 calc R U .
C11 C 0.1714(10) 0.2347(7) 0.3365(5) 0.0175(19) Uani 1 1 d . . .
C18 C 0.5321(12) -0.0397(7) 0.2789(6) 0.021(2) Uani 1 1 d . . .
C1 C 0.6775(11) 0.3614(6) 0.3676(5) 0.017(2) Uani 1 1 d . . .
H1 H 0.7201 0.4156 0.3399 0.020 Uiso 1 1 calc R U .
C17 C 0.4047(12) -0.0638(6) 0.3902(6) 0.016(2) Uani 1 1 d . . .
C8 C 0.8897(12) 0.4307(6) 0.6064(5) 0.016(2) Uani 1 1 d . . .
C3 C 0.6103(12) 0.1905(7) 0.3699(5) 0.022(2) Uani 1 1 d . . .
H3 H 0.6077 0.1270 0.3460 0.026 Uiso 1 1 calc R U .
C4 C 0.5494(11) 0.2057(6) 0.4429(6) 0.024(2) Uani 1 1 d . . .
H4 H 0.5027 0.1524 0.4701 0.029 Uiso 1 1 calc R U .
C12 C 0.0821(12) 0.3071(7) 0.3706(6) 0.023(2) Uani 1 1 d . . .
H12 H 0.0656 0.3693 0.3461 0.028 Uiso 1 1 calc R U .
C16 C -0.1592(9) 0.0100(7) 0.5422(4) 0.0231(19) Uani 1 1 d . . .
H16A H -0.2464 0.0528 0.5557 0.028 Uiso 1 1 calc R U .
H16B H -0.1694 -0.0532 0.5711 0.028 Uiso 1 1 calc R U .
C7 C 0.3190(10) 0.4493(7) 0.5143(6) 0.038(3) Uani 1 1 d . . .
H7A H 0.3096 0.4026 0.4701 0.046 Uiso 1 1 calc R U .
H7B H 0.2315 0.4389 0.5494 0.046 Uiso 1 1 calc R 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
Br2 0.0325(6) 0.0276(7) 0.0181(5) 0.0072(4) 0.0046(5) -0.0034(4)
Br1 0.0313(6) 0.0293(7) 0.0163(5) -0.0069(3) 0.0034(4) 0.0037(4)
Fe1 0.0142(10) 0.0168(10) 0.0117(10) -0.0008(8) 0.000 0.000
Fe2 0.0162(10) 0.0153(9) 0.0117(10) 0.0022(8) 0.000 0.000
N4 0.020(5) 0.031(4) 0.018(5) -0.004(3) -0.001(4) 0.010(4)
N1 0.015(4) 0.018(4) 0.017(4) -0.001(3) -0.002(3) -0.003(3)
N6 0.009(4) 0.021(4) 0.012(4) 0.002(3) 0.001(3) -0.002(3)
N8 0.023(5) 0.019(4) 0.018(4) 0.004(3) -0.001(4) -0.003(3)
N9 0.019(5) 0.030(4) 0.009(4) 0.004(3) 0.003(3) 0.003(4)
C5 0.021(6) 0.024(5) 0.011(5) 0.003(4) -0.002(4) -0.001(4)
C9 0.014(5) 0.018(4) 0.028(6) 0.012(4) 0.000(4) 0.002(4)
N2 0.019(5) 0.029(4) 0.009(4) -0.001(3) 0.005(3) -0.004(3)
N3 0.014(4) 0.020(3) 0.013(4) -0.004(3) 0.003(3) 0.007(3)
N5 0.035(5) 0.041(5) 0.017(5) -0.004(4) 0.000(4) -0.004(4)
C2 0.018(5) 0.023(4) 0.013(4) -0.001(4) -0.004(4) 0.002(4)
C13 0.024(5) 0.025(5) 0.012(5) -0.001(4) 0.000(4) 0.005(4)
C6 0.031(6) 0.016(4) 0.022(6) 0.003(4) -0.001(5) -0.006(5)
N7 0.018(4) 0.023(3) 0.016(4) 0.003(3) -0.002(3) -0.003(3)
C15 0.023(6) 0.031(5) 0.014(5) -0.002(4) 0.005(4) 0.003(5)
C14 0.017(6) 0.018(5) 0.022(6) 0.000(4) 0.001(4) 0.003(4)
N10 0.034(5) 0.038(4) 0.018(5) 0.002(4) -0.003(4) -0.005(4)
C10 0.010(5) 0.020(4) 0.016(5) -0.003(4) 0.001(4) 0.001(3)
C11 0.013(4) 0.026(5) 0.014(4) 0.002(4) 0.001(4) -0.004(4)
C18 0.014(5) 0.026(5) 0.024(6) -0.005(4) -0.005(4) -0.001(4)
C1 0.015(5) 0.021(4) 0.015(5) -0.003(4) -0.006(4) 0.001(4)
C17 0.021(6) 0.013(4) 0.015(5) 0.000(4) -0.005(5) -0.002(4)
C8 0.019(5) 0.015(4) 0.014(5) -0.002(4) 0.004(4) 0.002(4)
C3 0.025(5) 0.023(5) 0.018(5) -0.005(4) -0.003(4) -0.001(4)
C4 0.031(6) 0.012(5) 0.029(6) 0.001(4) -0.001(4) -0.008(4)
C12 0.023(5) 0.016(4) 0.030(6) 0.003(4) -0.006(4) -0.002(4)
C16 0.011(4) 0.030(5) 0.028(5) 0.001(4) 0.006(3) 0.006(4)
C7 0.017(5) 0.057(6) 0.040(6) -0.002(5) 0.003(4) 0.000(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Fe1 N1 176.7(5) . 3_566
N1 Fe1 N2 96.6(3) 3_566 .
N1 Fe1 N2 96.6(3) . 3_566
N1 Fe1 N2 80.9(3) 3_566 3_566
N1 Fe1 N2 80.9(3) . .
N2 Fe1 N2 85.5(4) . 3_566
N3 Fe1 N1 92.2(3) 3_566 .
N3 Fe1 N1 92.2(3) . 3_566
N3 Fe1 N1 90.1(3) . .
N3 Fe1 N1 90.1(3) 3_566 3_566
N3 Fe1 N2 172.8(3) 3_566 .
N3 Fe1 N2 93.1(3) 3_566 3_566
N3 Fe1 N2 93.1(3) . .
N3 Fe1 N2 172.8(3) . 3_566
N3 Fe1 N3 89.2(4) 3_566 .
N6 Fe2 N6 171.9(4) . 3_556
N6 Fe2 N7 82.9(3) 3_556 3_556
N6 Fe2 N7 91.2(3) . 3_556
N6 Fe2 N7 91.2(3) 3_556 .
N6 Fe2 N7 82.9(3) . .
N8 Fe2 N6 93.8(3) 3_556 3_556
N8 Fe2 N6 91.9(3) 3_556 .
N8 Fe2 N6 91.9(3) . 3_556
N8 Fe2 N6 93.8(3) . .
N8 Fe2 N8 90.1(5) . 3_556
N8 Fe2 N7 176.3(3) . .
N8 Fe2 N7 91.8(3) . 3_556
N8 Fe2 N7 176.3(3) 3_556 3_556
N8 Fe2 N7 91.8(3) 3_556 .
N7 Fe2 N7 86.5(4) . 3_556
C8 N4 C9 117.0(9) . .
C5 N1 Fe1 114.8(6) . .
C1 N1 Fe1 127.4(6) . .
C1 N1 C5 117.8(8) . .
C14 N6 Fe2 115.4(6) . .
C14 N6 C10 118.4(8) . .
C10 N6 Fe2 126.1(6) . .
C17 N8 Fe2 165.3(7) . .
C17 N9 C18 117.2(9) . .
N1 C5 C6 113.7(8) . .
N1 C5 C4 122.2(9) . .
C4 C5 C6 124.1(9) . .
N5 C9 N4 177.1(12) . .
C6 N2 Fe1 107.3(6) . .
C6 N2 C7 109.4(7) . .
C7 N2 Fe1 107.7(5) . .
C8 N3 Fe1 165.5(7) . .
C1 C2 Br1 117.8(7) . .
C3 C2 Br1 120.8(7) . .
C3 C2 C1 121.3(8) . .
C12 C13 C14 120.4(9) . .
N2 C6 C5 108.2(7) . .
C15 N7 Fe2 110.1(6) . .
C16 N7 Fe2 107.2(5) . .
C16 N7 C15 114.4(8) . .
N7 C15 C14 110.1(7) . .
N6 C14 C13 121.6(9) . .
N6 C14 C15 115.4(8) . .
C13 C14 C15 123.0(9) . .
N6 C10 C11 122.3(8) . .
C10 C11 Br2 119.0(7) . .
C10 C11 C12 119.8(8) . .
C12 C11 Br2 121.2(7) . .
N10 C18 N9 173.7(12) . .
N1 C1 C2 121.5(8) . .
N8 C17 N9 174.4(10) . .
N3 C8 N4 174.5(10) . .
C2 C3 C4 117.7(8) . .
C5 C4 C3 119.4(9) . .
C13 C12 C11 117.5(8) . .
N7 C16 C16 109.7(6) . 3_556
C7 C7 N2 109.2(6) 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br2 C11 1.873(9) .
Br1 C2 1.886(9) .
Fe1 N1 1.969(7) .
Fe1 N1 1.969(7) 3_566
Fe1 N2 1.997(7) .
Fe1 N2 1.997(7) 3_566
Fe1 N3 1.956(8) 3_566
Fe1 N3 1.956(8) .
Fe2 N6 1.963(7) 3_556
Fe2 N6 1.963(7) .
Fe2 N8 1.958(8) .
Fe2 N8 1.958(8) 3_556
Fe2 N7 1.992(8) .
Fe2 N7 1.992(8) 3_556
N4 C9 1.322(13) .
N4 C8 1.292(13) .
N1 C5 1.356(12) .
N1 C1 1.338(11) .
N6 C14 1.336(12) .
N6 C10 1.345(11) .
N8 C17 1.144(12) .
N9 C18 1.324(13) .
N9 C17 1.305(13) .
C5 C6 1.494(13) .
C5 C4 1.374(14) .
C9 N5 1.153(11) .
N2 C6 1.477(10) .
N2 C7 1.486(11) .
N3 C8 1.155(12) .
C2 C1 1.372(12) .
C2 C3 1.355(13) .
C13 C14 1.379(13) .
C13 C12 1.376(13) .
N7 C15 1.469(10) .
N7 C16 1.469(11) .
C15 C14 1.496(13) .
N10 C18 1.147(12) .
C10 C11 1.368(12) .
C11 C12 1.385(13) .
C3 C4 1.383(13) .
C16 C16 1.476(15) 3_556
C7 C7 1.452(17) 3_566
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339883
