# Electronic Supplementary Material (ESI) for ChemComm.
# 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_cell_transformed
_database_code_depnum_ccdc_archive 'CCDC 2072112'
loop_
_audit_author_name
_audit_author_address
'Wei-Xiong Zhang'
;School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Cl6 K, 2(C5 H12 N)'
_chemical_formula_sum            'C10 H24 Bi Cl6 K N2'
_chemical_formula_weight         633.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Bi N Cl K'
_chemical_oxdiff_usercomment     mqr-2
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'
Bi Bi -4.1077 10.2566 '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'
K K 0.2009 0.2494 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5493(6)
_cell_length_b                   14.0781(8)
_cell_length_c                   7.7339(5)
_cell_angle_alpha                86.029(5)
_cell_angle_beta                 89.324(5)
_cell_angle_gamma                79.883(5)
_cell_volume                     1021.09(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4320
_cell_measurement_temperature    228.00(10)
_cell_measurement_theta_max      29.9180
_cell_measurement_theta_min      4.3120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41425
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6526
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.002
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      228.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  39.00   1.00   11.00    --   13.26 -57.00  60.00   97
  2  ω    -20.00  54.00   1.00   11.00    --   13.26 -99.00 -30.00   74
  3  ω    -12.00  82.00   1.00   11.00    --   13.26  57.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0353178000
_diffrn_orient_matrix_UB_12      0.0009940000
_diffrn_orient_matrix_UB_13      0.0477371000
_diffrn_orient_matrix_UB_21      -0.0715225000
_diffrn_orient_matrix_UB_22      0.0402515000
_diffrn_orient_matrix_UB_23      -0.0187741000
_diffrn_orient_matrix_UB_31      -0.0457079000
_diffrn_orient_matrix_UB_32      -0.0638091000
_diffrn_orient_matrix_UB_33      -0.0004679000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3736
_reflns_number_total             4002
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.707
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.077
_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)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C1(H1C,H1D), C5(H5A,H5B), C2(H2A,H2B), C4(H4A,H4B),
 C10(H10A,H10B), N2(H2C,H2D), C7(H7A,H7B), C9(H9A,H9B), C6(H6A,H6B), C8(H8A,H8B)
;
_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
Bi1 Bi 0.28511(2) 0.25136(2) 0.47976(3) 0.02002(10) Uani 1 1 d . . . . .
K1 K 0.27725(16) 0.25946(11) -0.01761(18) 0.0365(4) Uani 1 1 d . . . . .
Cl5 Cl 0.23245(17) 0.41109(11) 0.6670(2) 0.0275(4) Uani 1 1 d . . . . .
Cl3 Cl 0.47210(17) 0.31703(12) 0.2695(2) 0.0306(4) Uani 1 1 d . . . . .
Cl4 Cl 0.09722(16) 0.17711(12) 0.7053(2) 0.0289(4) Uani 1 1 d . . . . .
Cl2 Cl 0.07031(17) 0.34915(12) 0.2722(2) 0.0315(4) Uani 1 1 d . . . . .
Cl1 Cl 0.31686(19) 0.09549(12) 0.2907(2) 0.0334(4) Uani 1 1 d . . . . .
Cl6 Cl 0.48450(17) 0.16140(13) 0.7032(2) 0.0336(4) Uani 1 1 d . . . . .
N1 N 0.6871(6) 0.0379(4) 0.2949(9) 0.0421(17) Uani 1 1 d . . . . .
H1A H 0.6007 0.0384 0.3430 0.050 Uiso 1 1 calc R . . . .
H1B H 0.7337 -0.0236 0.3022 0.050 Uiso 1 1 calc R . . . .
C3 C 0.8885(8) 0.1430(5) 0.1245(11) 0.0404(19) Uani 1 1 d . . . . .
H3A H 0.9825 0.1422 0.0718 0.048 Uiso 1 1 calc R . . . .
H3B H 0.8379 0.2100 0.1178 0.048 Uiso 1 1 calc R . . . .
C1 C 0.6689(8) 0.0727(6) 0.1080(11) 0.0393(19) Uani 1 1 d . . . . .
H1C H 0.6236 0.0273 0.0469 0.047 Uiso 1 1 calc R . . . .
H1D H 0.6060 0.1358 0.0985 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7663(9) 0.0975(6) 0.3950(10) 0.0421(19) Uani 1 1 d . . . . .
H5A H 0.7823 0.0681 0.5133 0.051 Uiso 1 1 calc R . . . .
H5B H 0.7096 0.1623 0.4018 0.051 Uiso 1 1 calc R . . . .
C2 C 0.8061(8) 0.0812(6) 0.0253(10) 0.0434(19) Uani 1 1 d . . . . .
H2A H 0.7892 0.1100 -0.0933 0.052 Uiso 1 1 calc R . . . .
H2B H 0.8632 0.0166 0.0188 0.052 Uiso 1 1 calc R . . . .
C4 C 0.9055(8) 0.1053(6) 0.3119(11) 0.0412(19) Uani 1 1 d . . . . .
H4A H 0.9665 0.0414 0.3188 0.049 Uiso 1 1 calc R . . . .
H4B H 0.9524 0.1487 0.3754 0.049 Uiso 1 1 calc R . . . .
C10 C 0.2297(8) 0.6323(5) 0.4119(10) 0.0362(17) Uani 1 1 d . . . . .
H10A H 0.2319 0.6194 0.5381 0.043 Uiso 1 1 calc R . . . .
H10B H 0.2050 0.7024 0.3864 0.043 Uiso 1 1 calc R . . . .
N2 N 0.1209(5) 0.5839(4) 0.3362(8) 0.0319(14) Uani 1 1 d . . . . .
H2C H 0.0349 0.6079 0.3790 0.038 Uiso 1 1 calc R . . . .
H2D H 0.1401 0.5203 0.3679 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2597(8) 0.5612(6) 0.0676(11) 0.0426(19) Uani 1 1 d . . . . .
H7A H 0.2565 0.5749 -0.0584 0.051 Uiso 1 1 calc R . . . .
H7B H 0.2834 0.4910 0.0913 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3736(7) 0.5955(6) 0.3377(10) 0.0368(18) Uani 1 1 d . . . . .
H9A H 0.4020 0.5268 0.3740 0.044 Uiso 1 1 calc R . . . .
H9B H 0.4435 0.6305 0.3839 0.044 Uiso 1 1 calc R . . . .
C6 C 0.1162(7) 0.5976(5) 0.1427(10) 0.0343(17) Uani 1 1 d . . . . .
H6A H 0.0870 0.6664 0.1074 0.041 Uiso 1 1 calc R . . . .
H6B H 0.0460 0.5624 0.0980 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3742(7) 0.6081(6) 0.1428(10) 0.0385(18) Uani 1 1 d . . . . .
H8A H 0.4674 0.5787 0.0990 0.046 Uiso 1 1 calc R . . . .
H8B H 0.3580 0.6771 0.1061 0.046 Uiso 1 1 calc R . . . .


_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
Bi1 K1 3.8962(14) 1_556 ?
Bi1 K1 3.8417(14) . ?
Bi1 Cl5 2.7282(16) . ?
Bi1 Cl3 2.6438(16) . ?
Bi1 Cl4 2.7727(16) . ?
Bi1 Cl2 2.7311(15) . ?
Bi1 Cl1 2.6915(17) . ?
Bi1 Cl6 2.6726(16) . ?
K1 Bi1 3.8963(14) 1_554 ?
K1 Cl5 3.110(2) 1_554 ?
K1 Cl3 3.151(2) . ?
K1 Cl4 3.166(2) 1_554 ?
K1 Cl2 3.152(2) . ?
K1 Cl1 3.180(2) . ?
K1 Cl6 3.136(2) 1_554 ?
Cl5 K1 3.110(2) 1_556 ?
Cl4 K1 3.166(2) 1_556 ?
Cl6 K1 3.136(2) 1_556 ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 C1 1.496(10) . ?
N1 C5 1.483(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C2 1.520(11) . ?
C3 C4 1.509(11) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 C2 1.471(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C4 1.487(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 N2 1.484(9) . ?
C10 C9 1.503(10) . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N2 C6 1.496(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C6 1.501(11) . ?
C7 C8 1.514(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C8 1.505(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?

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
K1 Bi1 K1 176.30(4) . 1_556 ?
Cl5 Bi1 K1 124.14(4) . . ?
Cl5 Bi1 K1 52.47(4) . 1_556 ?
Cl5 Bi1 Cl4 85.55(5) . . ?
Cl5 Bi1 Cl2 84.35(5) . . ?
Cl3 Bi1 K1 54.41(4) . . ?
Cl3 Bi1 K1 125.66(4) . 1_556 ?
Cl3 Bi1 Cl5 95.33(5) . . ?
Cl3 Bi1 Cl4 177.83(4) . . ?
Cl3 Bi1 Cl2 89.47(5) . . ?
Cl3 Bi1 Cl1 87.04(5) . . ?
Cl3 Bi1 Cl6 93.37(5) . . ?
Cl4 Bi1 K1 53.52(4) . 1_556 ?
Cl4 Bi1 K1 126.56(4) . . ?
Cl2 Bi1 K1 122.53(4) . 1_556 ?
Cl2 Bi1 K1 54.17(4) . . ?
Cl2 Bi1 Cl4 92.59(5) . . ?
Cl1 Bi1 K1 128.36(4) . 1_556 ?
Cl1 Bi1 K1 54.90(4) . . ?
Cl1 Bi1 Cl5 175.89(4) . . ?
Cl1 Bi1 Cl4 92.20(5) . . ?
Cl1 Bi1 Cl2 92.33(5) . . ?
Cl6 Bi1 K1 53.16(4) . 1_556 ?
Cl6 Bi1 K1 130.13(5) . . ?
Cl6 Bi1 Cl5 92.16(5) . . ?
Cl6 Bi1 Cl4 84.61(5) . . ?
Cl6 Bi1 Cl2 175.69(5) . . ?
Cl6 Bi1 Cl1 91.05(5) . . ?
Bi1 K1 Bi1 176.30(4) . 1_554 ?
Cl5 K1 Bi1 139.28(6) 1_554 . ?
Cl5 K1 Bi1 44.08(4) 1_554 1_554 ?
Cl5 K1 Cl3 112.31(6) 1_554 . ?
Cl5 K1 Cl4 73.06(5) 1_554 1_554 ?
Cl5 K1 Cl2 105.38(6) 1_554 . ?
Cl5 K1 Cl1 176.59(7) 1_554 . ?
Cl5 K1 Cl6 77.04(6) 1_554 1_554 ?
Cl3 K1 Bi1 43.03(3) . . ?
Cl3 K1 Bi1 136.68(6) . 1_554 ?
Cl3 K1 Cl4 173.54(6) . 1_554 ?
Cl3 K1 Cl2 73.79(5) . . ?
Cl3 K1 Cl1 70.95(5) . . ?
Cl4 K1 Bi1 44.76(3) 1_554 1_554 ?
Cl4 K1 Bi1 134.95(6) 1_554 . ?
Cl4 K1 Cl1 103.62(6) 1_554 . ?
Cl2 K1 Bi1 44.63(3) . . ?
Cl2 K1 Bi1 138.62(5) . 1_554 ?
Cl2 K1 Cl4 108.77(6) . 1_554 ?
Cl2 K1 Cl1 76.30(6) . . ?
Cl1 K1 Bi1 132.87(6) . 1_554 ?
Cl1 K1 Bi1 43.83(4) . . ?
Cl6 K1 Bi1 43.00(3) 1_554 1_554 ?
Cl6 K1 Bi1 133.67(5) 1_554 . ?
Cl6 K1 Cl3 106.04(6) 1_554 . ?
Cl6 K1 Cl4 71.13(5) 1_554 1_554 ?
Cl6 K1 Cl2 177.49(7) 1_554 . ?
Cl6 K1 Cl1 101.25(6) 1_554 . ?
Bi1 Cl5 K1 83.45(5) . 1_556 ?
Bi1 Cl3 K1 82.55(5) . . ?
Bi1 Cl4 K1 81.72(5) . 1_556 ?
Bi1 Cl2 K1 81.20(5) . . ?
Bi1 Cl1 K1 81.27(5) . . ?
Bi1 Cl6 K1 83.84(5) . 1_556 ?
H1A N1 H1B 107.8 . . ?
C1 N1 H1A 108.9 . . ?
C1 N1 H1B 108.9 . . ?
C5 N1 H1A 108.9 . . ?
C5 N1 H1B 108.9 . . ?
C5 N1 C1 113.2(6) . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C4 C3 C2 110.5(6) . . ?
N1 C1 H1C 109.3 . . ?
N1 C1 H1D 109.3 . . ?
H1C C1 H1D 108.0 . . ?
C2 C1 N1 111.6(6) . . ?
C2 C1 H1C 109.3 . . ?
C2 C1 H1D 109.3 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C4 110.8(7) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 C3 112.0(7) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 C3 112.0(6) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
H10A C10 H10B 108.2 . . ?
N2 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
N2 C10 C9 110.0(6) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C10 N2 H2C 109.1 . . ?
C10 N2 H2D 109.1 . . ?
C10 N2 C6 112.3(5) . . ?
H2C N2 H2D 107.9 . . ?
C6 N2 H2C 109.1 . . ?
C6 N2 H2D 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.7(7) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C10 C9 C8 112.0(6) . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
N2 C6 C7 110.4(6) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 C7 110.6(6) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?

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
N1 C1 C2 C3 -53.4(9) . . . . ?
N1 C5 C4 C3 54.7(9) . . . . ?
C1 N1 C5 C4 -54.1(8) . . . . ?
C5 N1 C1 C2 53.9(9) . . . . ?
C2 C3 C4 C5 -54.7(9) . . . . ?
C4 C3 C2 C1 54.1(9) . . . . ?
C10 N2 C6 C7 56.9(8) . . . . ?
C10 C9 C8 C7 -54.7(9) . . . . ?
N2 C10 C9 C8 55.9(8) . . . . ?
C9 C10 N2 C6 -57.0(8) . . . . ?
C6 C7 C8 C9 54.2(9) . . . . ?
C8 C7 C6 N2 -55.0(9) . . . . ?

_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 1.982
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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_cell_transformed_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2072113'
loop_
_audit_author_name
_audit_author_address
'Wei-Xiong Zhang'
;School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Bi Cl6 K, 2(C5 H12 N)'
_chemical_formula_sum            'C10 H24 Bi Cl6 K N2'
_chemical_formula_weight         633.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Bi N Cl K'
_chemical_oxdiff_usercomment     MQR-2
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'
Bi Bi -4.1077 10.2566 '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'
K K 0.2009 0.2494 '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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.4817(9)
_cell_length_b                   7.7663(4)
_cell_length_c                   7.7181(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.632(4)
_cell_angle_gamma                90
_cell_volume                     1047.45(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2118
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      30.0440
_cell_measurement_theta_min      5.1310
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    9.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2527
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.987
_diffrn_reflns_theta_min         3.473
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  29.00   1.00    7.50    --  -12.17 -99.00 150.00   34
  2  ω    -13.00  23.00   1.00    7.50    --  -12.17 -99.00  30.00   36
  3  ω    -42.00  -5.00   1.00    7.50    --  -12.17 -57.00  90.00   37
  4  ω    -37.00  61.00   1.00    7.50    --  -12.17  38.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0242236000
_diffrn_orient_matrix_UB_12      -0.0687312000
_diffrn_orient_matrix_UB_13      -0.0271941000
_diffrn_orient_matrix_UB_21      -0.0111244000
_diffrn_orient_matrix_UB_22      0.0472895000
_diffrn_orient_matrix_UB_23      -0.0751982000
_diffrn_orient_matrix_UB_31      0.0306144000
_diffrn_orient_matrix_UB_32      -0.0371706000
_diffrn_orient_matrix_UB_33      -0.0453505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1108
_reflns_number_total             1112
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00152(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.034
_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)+(0.0161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) N1(0.5) H1C(0.5) H1D(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C2(0.5)
 H2A(0.5) H2B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), N1(H1C,H1D), C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B), C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Bi1 Bi 0.0000 0.0000 0.5000 0.03921(12) Uani 1 4 d S T P . .
K1 K 0.0000 0.0000 0.0000 0.0646(5) Uani 1 4 d S T P . .
Cl2 Cl 0.12532(7) 0.0000 0.71359(15) 0.0625(4) Uani 1 2 d S T P . .
Cl1 Cl 0.05584(6) 0.25005(13) 0.29619(11) 0.0605(3) Uani 1 1 d . . . . .
C1 C 0.1796(5) 0.532(4) 0.5907(8) 0.074(7) Uani 0.5 1 d . . . A -1
H1A H 0.1750 0.4955 0.4706 0.089 Uiso 0.5 1 calc R . . A -1
H1B H 0.1858 0.6558 0.5936 0.089 Uiso 0.5 1 calc R . . A -1
N1 N 0.1091(3) 0.481(12) 0.6856(8) 0.086(11) Uani 0.5 1 d . . . A -1
H1C H 0.0681 0.5274 0.6334 0.103 Uiso 0.5 1 calc R . . A -1
H1D H 0.1038 0.3668 0.6824 0.103 Uiso 0.5 1 calc R . . A -1
C3 C 0.2532(4) 0.514(10) 0.8635(8) 0.091(7) Uani 0.5 1 d . . . A -1
H3A H 0.2978 0.4650 0.9226 0.109 Uiso 0.5 1 calc R . . A -1
H3B H 0.2580 0.6383 0.8642 0.109 Uiso 0.5 1 calc R . . A -1
C5 C 0.1145(4) 0.5393(15) 0.8688(10) 0.075(4) Uani 0.5 1 d . . . A -1
H5A H 0.1193 0.6637 0.8730 0.090 Uiso 0.5 1 calc R . . A -1
H5B H 0.0685 0.5070 0.9283 0.090 Uiso 0.5 1 calc R . . A -1
C4 C 0.1809(5) 0.460(2) 0.9534(9) 0.080(5) Uani 0.5 1 d . . . A -1
H4A H 0.1758 0.3357 0.9494 0.096 Uiso 0.5 1 calc R . . A -1
H4B H 0.1841 0.4949 1.0741 0.096 Uiso 0.5 1 calc R . . A -1
C2 C 0.2467(4) 0.4471(14) 0.6768(8) 0.077(4) Uani 0.5 1 d . . . A -1
H2A H 0.2929 0.4742 0.6156 0.093 Uiso 0.5 1 calc R . . A -1
H2B H 0.2400 0.3231 0.6765 0.093 Uiso 0.5 1 calc R . . A -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
Bi1 K1 3.85905(14) . ?
Bi1 K1 3.85905(14) 1_556 ?
Bi1 Cl2 2.7040(12) 5_556 ?
Bi1 Cl2 2.7040(12) . ?
Bi1 Cl1 2.6992(9) 6 ?
Bi1 Cl1 2.6992(9) 5_556 ?
Bi1 Cl1 2.6992(9) 2_556 ?
Bi1 Cl1 2.6992(9) . ?
K1 Bi1 3.85905(14) 1_554 ?
K1 Cl2 3.1562(12) 1_554 ?
K1 Cl2 3.1562(12) 5_556 ?
K1 Cl1 3.1342(10) 5 ?
K1 Cl1 3.1342(10) 2 ?
K1 Cl1 3.1342(10) . ?
K1 Cl1 3.1342(10) 6 ?
Cl2 K1 3.1562(12) 1_556 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.50(3) . ?
C1 C2 1.485(16) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 C5 1.49(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.52(2) . ?
C3 C2 1.53(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.453(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 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
K1 Bi1 K1 180.0 1_556 . ?
Cl2 Bi1 K1 54.08(2) 5_556 . ?
Cl2 Bi1 K1 54.08(2) . 1_556 ?
Cl2 Bi1 K1 125.92(2) . . ?
Cl2 Bi1 K1 125.92(2) 5_556 1_556 ?
Cl2 Bi1 Cl2 180.0 . 5_556 ?
Cl1 Bi1 K1 53.63(2) 5_556 1_556 ?
Cl1 Bi1 K1 126.37(2) 2_556 . ?
Cl1 Bi1 K1 126.37(2) . 1_556 ?
Cl1 Bi1 K1 53.63(2) . . ?
Cl1 Bi1 K1 126.37(2) 6 1_556 ?
Cl1 Bi1 K1 126.37(2) 5_556 . ?
Cl1 Bi1 K1 53.63(2) 2_556 1_556 ?
Cl1 Bi1 K1 53.63(2) 6 . ?
Cl1 Bi1 Cl2 93.16(3) . . ?
Cl1 Bi1 Cl2 93.16(3) 5_556 5_556 ?
Cl1 Bi1 Cl2 93.16(3) 2_556 5_556 ?
Cl1 Bi1 Cl2 93.16(3) 6 . ?
Cl1 Bi1 Cl2 86.84(3) 6 5_556 ?
Cl1 Bi1 Cl2 86.84(3) 2_556 . ?
Cl1 Bi1 Cl2 86.84(3) 5_556 . ?
Cl1 Bi1 Cl2 86.84(3) . 5_556 ?
Cl1 Bi1 Cl1 92.02(4) . 6 ?
Cl1 Bi1 Cl1 87.98(4) 6 5_556 ?
Cl1 Bi1 Cl1 180.00(3) 6 2_556 ?
Cl1 Bi1 Cl1 92.02(4) 2_556 5_556 ?
Cl1 Bi1 Cl1 87.98(4) . 2_556 ?
Cl1 Bi1 Cl1 180.0 . 5_556 ?
Bi1 K1 Bi1 180.0 . 1_554 ?
Cl2 K1 Bi1 43.93(2) 1_554 1_554 ?
Cl2 K1 Bi1 136.07(2) 5_556 1_554 ?
Cl2 K1 Bi1 136.07(2) 1_554 . ?
Cl2 K1 Bi1 43.93(2) 5_556 . ?
Cl2 K1 Cl2 180.00(3) 1_554 5_556 ?
Cl1 K1 Bi1 43.902(16) 2 1_554 ?
Cl1 K1 Bi1 43.902(16) 6 . ?
Cl1 K1 Bi1 136.098(16) . 1_554 ?
Cl1 K1 Bi1 136.098(16) 5 . ?
Cl1 K1 Bi1 136.098(16) 6 1_554 ?
Cl1 K1 Bi1 136.098(16) 2 . ?
Cl1 K1 Bi1 43.902(16) 5 1_554 ?
Cl1 K1 Bi1 43.902(15) . . ?
Cl1 K1 Cl2 72.37(2) . 5_556 ?
Cl1 K1 Cl2 107.63(2) 5 5_556 ?
Cl1 K1 Cl2 107.63(2) 2 5_556 ?
Cl1 K1 Cl2 107.63(2) 6 1_554 ?
Cl1 K1 Cl2 72.37(2) 6 5_556 ?
Cl1 K1 Cl2 72.37(2) 2 1_554 ?
Cl1 K1 Cl2 107.63(2) . 1_554 ?
Cl1 K1 Cl2 72.37(2) 5 1_554 ?
Cl1 K1 Cl1 180.00(3) 6 2 ?
Cl1 K1 Cl1 103.42(4) 5 6 ?
Cl1 K1 Cl1 103.42(4) 2 . ?
Cl1 K1 Cl1 180.0 5 . ?
Cl1 K1 Cl1 76.58(4) 5 2 ?
Cl1 K1 Cl1 76.58(4) 6 . ?
Bi1 Cl2 K1 81.98(3) . 1_556 ?
Bi1 Cl1 K1 82.47(3) . . ?
H1A C1 H1B 108.4 . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C2 C1 N1 108(2) . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
H1C N1 H1D 108.1 . . ?
C5 N1 C1 111(3) . . ?
C5 N1 H1C 109.5 . . ?
C5 N1 H1D 109.5 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C4 C3 C2 107(2) . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C4 C5 N1 109(2) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 C3 110.0(18) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C1 C2 C3 107.9(18) . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?

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
C1 N1 C5 C4 -60(6) . . . . ?
N1 C1 C2 C3 -62(4) . . . . ?
N1 C5 C4 C3 61(4) . . . . ?
C4 C3 C2 C1 62(4) . . . . ?
C2 C1 N1 C5 61(6) . . . . ?
C2 C3 C4 C5 -62(4) . . . . ?


_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 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.734
