#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:52:42 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129053.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_7129053
loop_
_publ_author_name
'Han, Ding-Chong'
'Gong, Zhi-Xiang'
'Song, Ning'
'Tan, Yu-Hui'
'Li, Yu-Kong'
'Tang, Yun-Zhi'
'Du, Peng-Kang'
'Zhang, Hao'
_publ_section_title
;
 Ferroelectric properties, narrow band gap and ultra-large reversible
 entropy change in a novel nonlinear ionic chromium(VI) compound.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11225
_journal_page_last               11228
_journal_paper_doi               10.1039/d1cc04751e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Cl Cr O3, 2(C3.5 H8.5 Cl0.5 N0.5)'
_chemical_formula_sum            'C7 H17 Cl2 Cr N O3'
_chemical_formula_weight         286.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.414(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8344(6)
_cell_length_b                   7.8851(3)
_cell_length_c                   14.4218(12)
_cell_measurement_reflns_used    5371
_cell_measurement_temperature    297.98(10)
_cell_measurement_theta_max      30.3970
_cell_measurement_theta_min      3.0680
_cell_volume                     1234.96(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  81.00   0.50    0.21    --    7.32  37.00  90.00  172
  2  ω    -21.00  41.00   0.50    0.21    --    7.32 -99.00   0.00  124
  3  ω    -21.00  26.00   0.50    0.21    --   -7.71 -99.00  90.00   94
  4  ω    -81.00   5.00   0.50    0.21    --   -7.71 -37.00-180.00  172
  5  ω    -66.00  20.00   0.50    0.21    --    7.32 -37.00 -90.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0022160000
_diffrn_orient_matrix_UB_12      0.0898044000
_diffrn_orient_matrix_UB_13      -0.0032113000
_diffrn_orient_matrix_UB_21      -0.0522962000
_diffrn_orient_matrix_UB_22      -0.0051569000
_diffrn_orient_matrix_UB_23      -0.0473177000
_diffrn_orient_matrix_UB_31      -0.0401852000
_diffrn_orient_matrix_UB_32      0.0017697000
_diffrn_orient_matrix_UB_33      0.0249414000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7197
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2527
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0676P)²+0.1816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2346
_reflns_number_total             2527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04751e2.cif
_cod_data_source_block           1_c_89a_298k
_cod_depositor_comments          'Adding full bibliography for 7129053.cif.'
_cod_database_code               7129053
_shelx_shelxl_version_number     2018/3
_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   0.877
_shelx_estimated_absorpt_t_min   0.775
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.54(4)
 0.46(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 1*[Sof(Cl3)+Sof(C1)+Sof(H1a)+Sof(H1b)+Sof(H1c)+Sof(H3bc)+Sof(H3bd)+Sof(H4aa)+
 Sof(H4ab)]+1*[Sof(Cl3A)+Sof(C1A)+Sof(H1Aa)+Sof(H1Ab)+Sof(H1Ac)+Sof(H3aa)+
 Sof(H3ab)+Sof(H4bc)+Sof(H4bd)]=0.5 with esd of 0.0001
 1*[Sof(Cl2)+Sof(C2)+Sof(H2a)+Sof(H2b)+Sof(H2c)+Sof(H5aa)+Sof(H5ab)+Sof(H6aa)+
 Sof(H6ab)]+1*[Sof(Cl2A)+Sof(C2A)+Sof(H2Aa)+Sof(H2Ab)+Sof(H2Ac)+Sof(H5bc)+
 Sof(H5bd)+Sof(H6bc)+Sof(H6bd)]=0.5 with esd of 0.0001
 Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(H1c)=Sof(H4aa)=Sof(H4ab)=1-FVAR(1)
 Sof(Cl3)=Sof(H3bc)=Sof(H3bd)=FVAR(1)
 Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=Sof(H3aa)=Sof(H3ab)=1-FVAR(2)
 Sof(Cl3A)=Sof(H4bc)=Sof(H4bd)=FVAR(2)
 Sof(C2)=Sof(H2a)=Sof(H2b)=Sof(H2c)=Sof(H6aa)=Sof(H6ab)=1-FVAR(3)
 Sof(Cl2)=Sof(H5aa)=Sof(H5ab)=FVAR(3)
 Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=Sof(H2Ac)=Sof(H5bc)=Sof(H5bd)=1-FVAR(4)
 Sof(Cl2A)=Sof(H6bc)=Sof(H6bd)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5aa,H5ab), C5(H5bc,H5bd), C6(H6bc,H6bd), C6(H6aa,H6ab), C3(H3bc,H3bd),
 C3(H3aa,H3ab), C4(H4bc,H4bd), C4(H4aa,H4ab)
4.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C2A(H2Aa,H2Ab,H2Ac), C1(H1a,H1b,H1c), C1A(H1Aa,H1Ab,H1Ac)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.822
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.75394(5) 0.80436(11) 0.75134(4) 0.0483(2) Uani 1 1 d . . . . .
Cl1 Cl 0.55480(9) 0.7968(2) 0.67715(9) 0.0705(3) Uani 1 1 d . . . . .
O1 O 0.8081(3) 0.6561(5) 0.7048(3) 0.0713(10) Uani 1 1 d . . . . .
O2 O 0.7931(3) 0.7758(6) 0.8704(2) 0.0712(10) Uani 1 1 d . . . . .
O3 O 0.7983(3) 0.9889(5) 0.7298(3) 0.0815(11) Uani 1 1 d . . . . .
Cl2 Cl 0.7433(14) 0.345(3) 0.5217(12) 0.066(3) Uani 0.292(2) 1 d . . . A 1
Cl2A Cl 0.407(3) 0.328(5) 0.2976(19) 0.079(5) Uani 0.208(2) 1 d . . . A 2
N2 N 0.500000 0.3299(6) 0.500000 0.0410(10) Uani 1 2 d S T P A .
C2 C 0.420(3) 0.296(4) 0.302(2) 0.070(7) Uani 0.708(2) 1 d . . . A 1
H2A H 0.393109 0.207716 0.251462 0.106 Uiso 0.708(2) 1 calc GR . . A 1
H2B H 0.486419 0.357573 0.294764 0.106 Uiso 0.708(2) 1 calc GR . . A 1
H2C H 0.353233 0.371139 0.292595 0.106 Uiso 0.708(2) 1 calc GR . . A 1
C2A C 0.739(2) 0.365(3) 0.5389(18) 0.058(4) Uani 0.792(2) 1 d . . . A 2
H2AA H 0.739013 0.291506 0.485947 0.087 Uiso 0.792(2) 1 calc GR . . A 2
H2AB H 0.760264 0.301825 0.600246 0.087 Uiso 0.792(2) 1 calc GR . . A 2
H2AC H 0.798254 0.454237 0.548966 0.087 Uiso 0.792(2) 1 calc GR . . A 2
C5 C 0.6053(3) 0.4464(5) 0.5079(3) 0.0477(8) Uani 1 1 d . . . . .
H5AA H 0.621940 0.521157 0.565264 0.057 Uiso 0.292(2) 1 calc R . . A 1
H5AB H 0.578887 0.516536 0.447782 0.057 Uiso 0.292(2) 1 calc R . . A 1
H5BC H 0.611178 0.533906 0.556889 0.057 Uiso 0.792(2) 1 calc R . . A 2
H5BD H 0.583470 0.501973 0.443114 0.057 Uiso 0.792(2) 1 calc R . . A 2
C6 C 0.4661(5) 0.2152(6) 0.4081(3) 0.0583(10) Uani 1 1 d . . . . .
H6BC H 0.405877 0.132434 0.408958 0.070 Uiso 0.208(2) 1 calc R . . A 2
H6BD H 0.538805 0.154297 0.411409 0.070 Uiso 0.208(2) 1 calc R . . A 2
H6AA H 0.402607 0.138072 0.408851 0.070 Uiso 0.708(2) 1 calc R . . A 1
H6AB H 0.537874 0.146985 0.417004 0.070 Uiso 0.708(2) 1 calc R . . A 1
Cl3 Cl 0.5908(13) 0.520(2) 0.9111(11) 0.0534(19) Uani 0.278(3) 1 d . . . B 1
Cl3A Cl 0.573(2) 1.032(4) 0.9112(19) 0.068(4) Uani 0.222(3) 1 d . . . B 2
N1 N 0.500000 0.7723(6) 1.000000 0.0374(10) Uani 1 2 d S T P B .
C1 C 0.551(2) 1.013(3) 0.900(2) 0.058(6) Uani 0.722(3) 1 d . . . B 1
H1A H 0.571618 1.090191 0.955601 0.087 Uiso 0.722(3) 1 calc GR . . B 1
H1B H 0.515331 1.075590 0.837468 0.087 Uiso 0.722(3) 1 calc GR . . B 1
H1C H 0.624329 0.956959 0.902545 0.087 Uiso 0.722(3) 1 calc GR . . B 1
C1A C 0.577(2) 0.524(3) 0.9284(16) 0.055(4) Uani 0.778(3) 1 d . . . B -2
H1AA H 0.531233 0.435922 0.944024 0.083 Uiso 0.778(3) 1 calc GR . . B -2
H1AB H 0.650895 0.476896 0.926521 0.083 Uiso 0.778(3) 1 calc GR . . B -2
H1AC H 0.527776 0.572065 0.863722 0.083 Uiso 0.778(3) 1 calc GR . . B -2
C3 C 0.6107(3) 0.6628(5) 1.0100(3) 0.0460(8) Uani 1 1 d . . . . .
H3BC H 0.634994 0.598487 1.072225 0.055 Uiso 0.278(3) 1 calc R . . B 1
H3BD H 0.678516 0.737684 1.016637 0.055 Uiso 0.278(3) 1 calc R . . B 1
H3AA H 0.643566 0.610072 1.076179 0.055 Uiso 0.778(3) 1 calc R . . B -2
H3AB H 0.674468 0.734492 1.004672 0.055 Uiso 0.778(3) 1 calc R . . B -2
C4 C 0.4586(3) 0.8816(6) 0.9048(3) 0.0471(8) Uani 1 1 d . . . . .
H4BC H 0.383293 0.940619 0.896618 0.057 Uiso 0.222(3) 1 calc R . . B 2
H4BD H 0.441205 0.809321 0.846317 0.057 Uiso 0.222(3) 1 calc R . . B 2
H4AA H 0.383880 0.940558 0.898332 0.057 Uiso 0.722(3) 1 calc R . . B 1
H4AB H 0.437765 0.806905 0.846934 0.057 Uiso 0.722(3) 1 calc R . . B 1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O1 Cr1 Cl1 108.10(14) . . ?
O1 Cr1 O2 110.6(2) . . ?
O1 Cr1 O3 111.1(2) . . ?
O2 Cr1 Cl1 108.60(12) . . ?
O2 Cr1 O3 110.7(2) . . ?
O3 Cr1 Cl1 107.58(15) . . ?
C5 N2 C5 105.4(4) 2_656 . ?
C5 N2 C6 111.7(2) 2_656 . ?
C5 N2 C6 110.5(2) 2_656 2_656 ?
C5 N2 C6 111.7(2) . 2_656 ?
C5 N2 C6 110.5(2) . . ?
C6 N2 C6 107.0(5) . 2_656 ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C2 H2A 109.5 . . ?
C6 C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C5 C2A H2AA 109.5 . . ?
C5 C2A H2AB 109.5 . . ?
C5 C2A H2AC 109.5 . . ?
Cl2 C5 H5AA 108.4 . . ?
Cl2 C5 H5AB 108.4 . . ?
N2 C5 Cl2 115.7(8) . . ?
N2 C5 C2A 118.2(10) . . ?
N2 C5 H5AA 108.4 . . ?
N2 C5 H5AB 108.4 . . ?
N2 C5 H5BC 107.8 . . ?
N2 C5 H5BD 107.8 . . ?
C2A C5 H5BC 107.8 . . ?
C2A C5 H5BD 107.8 . . ?
H5AA C5 H5AB 107.4 . . ?
H5BC C5 H5BD 107.1 . . ?
Cl2A C6 H6BC 109.3 . . ?
Cl2A C6 H6BD 109.3 . . ?
N2 C6 Cl2A 111.7(11) . . ?
N2 C6 C2 119.3(13) . . ?
N2 C6 H6BC 109.3 . . ?
N2 C6 H6BD 109.3 . . ?
N2 C6 H6AA 107.5 . . ?
N2 C6 H6AB 107.5 . . ?
C2 C6 H6AA 107.5 . . ?
C2 C6 H6AB 107.5 . . ?
H6BC C6 H6BD 107.9 . . ?
H6AA C6 H6AB 107.0 . . ?
C3 N1 C3 111.2(4) 2_657 . ?
C3 N1 C4 111.1(2) . . ?
C3 N1 C4 106.1(2) . 2_657 ?
C3 N1 C4 111.1(2) 2_657 2_657 ?
C3 N1 C4 106.1(2) 2_657 . ?
C4 N1 C4 111.3(4) . 2_657 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3 C1A H1AA 109.5 . . ?
C3 C1A H1AB 109.5 . . ?
C3 C1A H1AC 109.5 . . ?
Cl3 C3 H3BC 108.1 . . ?
Cl3 C3 H3BD 108.1 . . ?
N1 C3 Cl3 116.9(6) . . ?
N1 C3 C1A 112.2(9) . . ?
N1 C3 H3BC 108.1 . . ?
N1 C3 H3BD 108.1 . . ?
N1 C3 H3AA 109.2 . . ?
N1 C3 H3AB 109.2 . . ?
C1A C3 H3AA 109.2 . . ?
C1A C3 H3AB 109.2 . . ?
H3BC C3 H3BD 107.3 . . ?
H3AA C3 H3AB 107.9 . . ?
Cl3A C4 H4BC 109.4 . . ?
Cl3A C4 H4BD 109.4 . . ?
N1 C4 Cl3A 111.4(9) . . ?
N1 C4 C1 116.5(11) . . ?
N1 C4 H4BC 109.4 . . ?
N1 C4 H4BD 109.4 . . ?
N1 C4 H4AA 108.2 . . ?
N1 C4 H4AB 108.2 . . ?
C1 C4 H4AA 108.2 . . ?
C1 C4 H4AB 108.2 . . ?
H4BC C4 H4BD 108.0 . . ?
H4AA C4 H4AB 107.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cl1 2.1676(11) . ?
Cr1 O1 1.603(3) . ?
Cr1 O2 1.607(3) . ?
Cr1 O3 1.619(4) . ?
Cl2 C5 1.755(15) . ?
Cl2A C6 1.71(3) . ?
N2 C5 1.515(4) 2_656 ?
N2 C5 1.515(4) . ?
N2 C6 1.521(5) 2_656 ?
N2 C6 1.521(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C6 1.55(3) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2A C5 1.60(2) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
Cl3 C3 1.759(14) . ?
Cl3A C4 1.77(3) . ?
N1 C3 1.527(4) . ?
N1 C3 1.527(4) 2_657 ?
N1 C4 1.527(5) . ?
N1 C4 1.527(5) 2_657 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.53(3) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C3 1.54(2) . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C4 H4BC 0.9700 . ?
C4 H4BD 0.9700 . ?
C4 H4AA 0.9700 . ?
C4 H4AB 0.9700 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C5 Cl2 178.3(7) 2_656 . . . ?
C5 N2 C5 C2A 168.3(10) 2_656 . . . ?
C5 N2 C6 Cl2A -66.0(11) . . . . ?
C5 N2 C6 Cl2A 51.1(11) 2_656 . . . ?
C5 N2 C6 C2 55.7(13) 2_656 . . . ?
C5 N2 C6 C2 -61.4(13) . . . . ?
C6 N2 C5 Cl2 58.2(7) 2_656 . . . ?
C6 N2 C5 Cl2 -60.8(7) . . . . ?
C6 N2 C5 C2A -70.8(10) . . . . ?
C6 N2 C5 C2A 48.2(10) 2_656 . . . ?
C6 N2 C6 Cl2A 172.1(11) 2_656 . . . ?
C6 N2 C6 C2 176.8(13) 2_656 . . . ?
C3 N1 C3 Cl3 58.4(6) 2_657 . . . ?
C3 N1 C3 C1A 49.3(9) 2_657 . . . ?
C3 N1 C4 Cl3A -65.0(9) . . . . ?
C3 N1 C4 Cl3A 174.1(9) 2_657 . . . ?
C3 N1 C4 C1 -63.3(10) . . . . ?
C3 N1 C4 C1 175.8(10) 2_657 . . . ?
C4 N1 C3 Cl3 -59.6(7) . . . . ?
C4 N1 C3 Cl3 179.3(6) 2_657 . . . ?
C4 N1 C3 C1A 170.3(9) 2_657 . . . ?
C4 N1 C3 C1A -68.6(10) . . . . ?
C4 N1 C4 Cl3A 53.0(9) 2_657 . . . ?
C4 N1 C4 C1 54.8(10) 2_657 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(4)
2 0.46(4)
