# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_c_89a_298k
_database_code_depnum_ccdc_archive 'CCDC 2091371'
loop_
_audit_author_name
_audit_author_address
'Ding-Chong Han'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
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'

_cell_length_a                   11.8344(6)
_cell_length_b                   7.8851(3)
_cell_length_c                   14.4218(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.414(5)
_cell_angle_gamma                90
_cell_volume                     1234.96(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5371
_cell_measurement_temperature    297.98(10)
_cell_measurement_theta_max      30.3970
_cell_measurement_theta_min      3.0680
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.775
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_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_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.097
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . ?

_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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(4)
2 0.46(4)

