# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_3PBKC-273K
_database_code_depnum_ccdc_archive 'CCDC 2412865'
loop_
_audit_author_name
_audit_author_address
'Meiling Ren'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H20 Bi Cl6 K N2 O2'
_chemical_formula_sum            'C8 H20 Bi Cl6 K N2 O2'
_chemical_formula_weight         637.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N K Bi Cl'
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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.4070(4)
_cell_length_b                   17.4670(9)
_cell_length_c                   13.4096(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.585(5)
_cell_angle_gamma                90
_cell_volume                     1965.28(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5914
_cell_measurement_temperature    272.94(10)
_cell_measurement_theta_max      30.7020
_cell_measurement_theta_min      2.3270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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    2.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9009
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.621
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.910
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      272.94(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  75.00   0.50    0.59    --    4.91  37.00-150.00  108
  2  ω    -14.00  20.00   0.50    0.59    --   -5.92 -99.00-180.00   68
  3  ω    -13.00  20.00   0.50    0.59    --   -5.92 -99.00 -90.00   66
  4  ω    -12.00  14.00   0.50    0.59    --   -5.92 -99.00-120.00   52
  5  ω    -12.00  23.00   0.50    0.59    --   -5.92 -99.00   0.00   70
  6  ω    -34.00  30.00   0.50    0.59    --    4.91 -83.00  43.00  128
  7  ω    -16.00  11.00   0.50    0.59    --    4.91  83.00 163.00   54
;
_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      0.0132392000
_diffrn_orient_matrix_UB_12      0.0083077000
_diffrn_orient_matrix_UB_13      -0.0505867000
_diffrn_orient_matrix_UB_21      -0.0385527000
_diffrn_orient_matrix_UB_22      -0.0346346000
_diffrn_orient_matrix_UB_23      -0.0149477000
_diffrn_orient_matrix_UB_31      -0.0740688000
_diffrn_orient_matrix_UB_32      0.0195142000
_diffrn_orient_matrix_UB_33      -0.0049810000
_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         0.548
_reflns_Friedel_fraction_full    0.694
_reflns_Friedel_fraction_max     0.441
_reflns_number_gt                3504
_reflns_number_total             6198
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.749
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.224
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.002(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.045
_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)+(0.0966P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C9-C11 = C11-C1 = N3-C1 = N3-C2 = C9-C2 = C6-C5 = C8-C6 = C8-C4 = N1-C5
 1.54 with sigma of 0.02
 C5-C6 = C6-C8
 1.54 with sigma of 0.02
 N3-C1 = C1-C11
 1.54 with sigma of 0.02
 C6-C8 = C8-C4
 1.54 with sigma of 0.02
 C8-C4 = C4-N1
 1.54 with sigma of 0.02
 C4-N1 = N1-C5
 1.54 with sigma of 0.02
 N1-C5 = C5-C6
 1.54 with sigma of 0.02
 C1-C11 = C11-C9
 1.54 with sigma of 0.02
 C11-C9 = C9-C2
 1.54 with sigma of 0.02
 C9-C2 = C2-N3
 1.54 with sigma of 0.02
 C2-N3 = N3-C1
 1.54 with sigma of 0.02
 N3-C2 = C9-C2 = C9-C11 = C11-C1 = N3-C1 = C8-C4 = N1-C5 = N1-C4 = C6-C5 = C8-C6
 1.54 with sigma of 0.0002
 O2-H2
 0.85 with sigma of 0.01
 C1-C9
 2.507 with sigma of 0.04
 C6-C4
 2.507 with sigma of 0.04
 C4-C5
 2.507 with sigma of 0.04
 C9-N3
 2.507 with sigma of 0.04
 C5-C8
 2.507 with sigma of 0.04
 C8-N1
 2.507 with sigma of 0.04
 N1-C6
 2.507 with sigma of 0.04
 C11-C2
 2.507 with sigma of 0.04
 K1-H2
 3.027978 with sigma of 0.02
 C8-H2
 1.895862 with sigma of 0.02
3. Rigid bond restraints
 O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.0001 and sigma
for terminal atoms of 0.0002 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(N1) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N3) \\sim Ueq,
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), N3(H3A,H3B), C2(H2A,H2B),
 C1(H1C,H1D), C11(H11A,H11B)
5.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.2809(10) 0.33955(2) 0.4527(6) 0.03058(17) Uani 1 1 d . . . . .
Cl3 Cl 0.0212(11) 0.2745(3) 0.5345(7) 0.0470(9) Uani 1 1 d . . . . .
Cl5 Cl 0.2398(12) 0.4591(2) 0.5809(7) 0.0506(11) Uani 1 1 d . . . . .
Cl6 Cl 0.5237(11) 0.4043(3) 0.3597(7) 0.0490(10) Uani 1 1 d . . . . .
Cl7 Cl 0.0662(11) 0.3986(3) 0.3197(7) 0.0460(9) Uani 1 1 d . . . . .
Cl11 Cl 0.2994(12) 0.2234(3) 0.3268(7) 0.0535(11) Uani 1 1 d . . . . .
Cl1 Cl 0.4888(12) 0.2670(4) 0.5895(7) 0.0695(16) Uani 1 1 d . . . . .
K1 K -0.1768(12) 0.1426(3) 0.6453(7) 0.0587(11) Uani 1 1 d D . . . .
O2 O -0.327(2) 0.1570(7) 0.4585(13) 0.0524(7) Uani 1 1 d D U . . .
H2 H -0.415(11) 0.177(11) 0.473(3) 0.079 Uiso 1 1 d D U . . .
N1 N -0.0946(7) 0.2061(3) 0.3156(11) 0.0524(7) Uani 1 1 d D U . . .
H1A H -0.048076 0.226342 0.263885 0.063 Uiso 1 1 calc R U . . .
H1B H -0.066694 0.233238 0.370043 0.063 Uiso 1 1 calc R U . . .
C4 C -0.2771(7) 0.2055(5) 0.2960(8) 0.0524(7) Uani 1 1 d D U . . .
H4A H -0.323573 0.252688 0.318805 0.063 Uiso 1 1 calc R U . . .
H4B H -0.306493 0.198902 0.225449 0.063 Uiso 1 1 calc R U . . .
C5 C -0.0458(8) 0.1217(3) 0.3300(13) 0.0524(7) Uani 1 1 d D U . . .
H5A H 0.030138 0.116339 0.387115 0.063 Uiso 1 1 calc R U . . .
H5B H 0.002817 0.102619 0.271190 0.063 Uiso 1 1 calc R U . . .
C6 C -0.1993(7) 0.0768(4) 0.3474(12) 0.0524(7) Uani 1 1 d D U . . .
H6A H -0.185782 0.046516 0.408016 0.063 Uiso 1 1 calc R U . . .
H6B H -0.225546 0.042651 0.291730 0.063 Uiso 1 1 calc R U . . .
C8 C -0.3320(9) 0.1366(4) 0.3568(8) 0.0524(7) Uani 1 1 d D U . . .
H8 H -0.436970 0.117502 0.332448 0.063 Uiso 1 1 calc R U . . .
N3 N 0.3305(15) -0.0580(4) 0.5118(5) 0.0958(8) Uani 1 1 d D U . . .
H3A H 0.426677 -0.078385 0.506693 0.115 Uiso 1 1 calc R U . . .
H3B H 0.263656 -0.079373 0.465883 0.115 Uiso 1 1 calc R U . . .
C2 C 0.3373(18) 0.0292(3) 0.4953(6) 0.0958(8) Uani 1 1 d D U . . .
H2A H 0.443475 0.044215 0.478701 0.115 Uiso 1 1 calc R U . . .
H2B H 0.262554 0.043942 0.440683 0.115 Uiso 1 1 calc R U . . .
C1 C 0.2730(13) -0.0727(4) 0.6170(5) 0.0958(8) Uani 1 1 d D U . . .
H1C H 0.179109 -0.105061 0.612931 0.115 Uiso 1 1 calc R U . . .
H1D H 0.355730 -0.097930 0.658552 0.115 Uiso 1 1 calc R U . . .
C9 C 0.2938(12) 0.0688(5) 0.5925(5) 0.0958(8) Uani 1 1 d D U . . .
H9 H 0.378444 0.101138 0.623573 0.115 Uiso 1 1 calc R U . . .
C11 C 0.2336(17) 0.0059(3) 0.6613(7) 0.0958(8) Uani 1 1 d D U . . .
H11A H 0.284864 0.010948 0.727773 0.115 Uiso 1 1 calc R U . . .
H11B H 0.119411 0.010771 0.666126 0.115 Uiso 1 1 calc R U . . .
O4 O 0.134(3) 0.1067(13) 0.5805(18) 0.0958(8) Uani 1 1 d . U . . .
H4 H 0.145692 0.153264 0.577426 0.144 Uiso 1 1 calc R U . . .


_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 Cl3 2.750(4) . ?
Bi1 Cl5 2.740(4) . ?
Bi1 Cl6 2.705(4) . ?
Bi1 Cl7 2.665(4) . ?
Bi1 Cl11 2.649(4) . ?
Bi1 Cl1 2.762(5) . ?
Cl3 K1 3.256(6) . ?
Cl5 K1 3.382(6) 3 ?
Cl6 K1 3.342(7) 4_554 ?
Cl7 K1 3.359(7) 4_554 ?
Cl11 K1 3.391(7) 4_554 ?
Cl1 K1 3.594(8) 1_655 ?
K1 O2 2.744(17) . ?
K1 H2 3.02(2) . ?
K1 O4 2.87(2) . ?
O2 H2 0.854(12) . ?
O2 C8 1.41(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C4 1.5400(3) . ?
N1 C5 1.5400(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C8 1.5400(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5400(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C8 1.5400(3) . ?
C8 H8 0.9800 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C2 1.5400(3) . ?
N3 C1 1.5400(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C9 1.5400(3) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C11 1.5400(3) . ?
C9 H9 0.9800 . ?
C9 C11 1.5400(3) . ?
C9 O4 1.50(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O4 H4 0.8200 . ?

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
Cl3 Bi1 Cl1 91.75(17) . . ?
Cl5 Bi1 Cl3 85.96(14) . . ?
Cl5 Bi1 Cl1 91.85(16) . . ?
Cl6 Bi1 Cl3 175.91(14) . . ?
Cl6 Bi1 Cl5 95.69(15) . . ?
Cl6 Bi1 Cl1 91.93(17) . . ?
Cl7 Bi1 Cl3 84.57(15) . . ?
Cl7 Bi1 Cl5 91.02(15) . . ?
Cl7 Bi1 Cl6 91.66(14) . . ?
Cl7 Bi1 Cl1 175.16(18) . . ?
Cl11 Bi1 Cl3 91.01(14) . . ?
Cl11 Bi1 Cl5 176.10(16) . . ?
Cl11 Bi1 Cl6 87.17(16) . . ?
Cl11 Bi1 Cl7 86.24(16) . . ?
Cl11 Bi1 Cl1 90.70(17) . . ?
Bi1 Cl3 K1 156.3(2) . . ?
Bi1 Cl5 K1 148.24(19) . 3 ?
Bi1 Cl6 K1 86.52(15) . 4_554 ?
Bi1 Cl7 K1 86.81(15) . 4_554 ?
Bi1 Cl11 K1 86.40(15) . 4_554 ?
Bi1 Cl1 K1 150.45(18) . 1_655 ?
Bi1 K1 H2 130.4(7) 4_455 . ?
Cl3 K1 Bi1 118.40(15) . 4_455 ?
Cl3 K1 Cl5 131.15(18) . 3_445 ?
Cl3 K1 Cl6 108.72(19) . 4_455 ?
Cl3 K1 Cl7 147.0(2) . 4_455 ?
Cl3 K1 Cl11 83.90(15) . 4_455 ?
Cl3 K1 Cl1 83.83(19) . 1_455 ?
Cl3 K1 H2 81(4) . . ?
Cl5 K1 Bi1 107.13(14) 3_445 4_455 ?
Cl5 K1 Cl11 144.78(18) 3_445 4_455 ?
Cl5 K1 Cl1 111.9(2) 3_445 1_455 ?
Cl5 K1 H2 83(4) 3_445 . ?
Cl6 K1 Bi1 40.35(9) 4_455 4_455 ?
Cl6 K1 Cl5 94.19(18) 4_455 3_445 ?
Cl6 K1 Cl7 70.17(13) 4_455 4_455 ?
Cl6 K1 Cl11 66.49(14) 4_455 4_455 ?
Cl6 K1 Cl1 132.31(18) 4_455 1_455 ?
Cl6 K1 H2 169(3) 4_455 . ?
Cl7 K1 Bi1 39.65(8) 4_455 4_455 ?
Cl7 K1 Cl5 80.95(15) 4_455 3_445 ?
Cl7 K1 Cl11 65.11(14) 4_455 4_455 ?
Cl7 K1 Cl1 75.28(17) 4_455 1_455 ?
Cl7 K1 H2 99(2) 4_455 . ?
Cl11 K1 Bi1 39.35(8) 4_455 4_455 ?
Cl11 K1 Cl1 69.62(16) 4_455 1_455 ?
Cl11 K1 H2 110(2) 4_455 . ?
Cl1 K1 Bi1 92.68(14) 1_455 4_455 ?
Cl1 K1 H2 41.2(15) 1_455 . ?
O2 K1 Bi1 146.4(4) . 4_455 ?
O2 K1 Cl3 74.7(3) . . ?
O2 K1 Cl5 77.2(3) . 3_445 ?
O2 K1 Cl6 170.3(3) . 4_455 ?
O2 K1 Cl7 112.1(4) . 4_455 ?
O2 K1 Cl11 123.2(3) . 4_455 ?
O2 K1 Cl1 56.4(3) . 1_455 ?
O2 K1 H2 16.1(3) . . ?
O2 K1 O4 96.8(6) . . ?
O4 K1 Bi1 116.8(5) . 4_455 ?
O4 K1 Cl3 61.0(5) . . ?
O4 K1 Cl5 83.9(5) . 3_445 ?
O4 K1 Cl6 77.7(5) . 4_455 ?
O4 K1 Cl7 143.2(5) . 4_455 ?
O4 K1 Cl11 117.6(5) . 4_455 ?
O4 K1 Cl1 141.5(5) . 1_455 ?
O4 K1 H2 112.5(12) . . ?
K1 O2 H2 101(2) . . ?
C8 O2 K1 147.8(9) . . ?
C8 O2 H2 111(3) . . ?
H1A N1 H1B 108.7 . . ?
C4 N1 H1A 110.6 . . ?
C4 N1 H1B 110.6 . . ?
C5 N1 H1A 110.6 . . ?
C5 N1 H1B 110.6 . . ?
C5 N1 C4 105.6(6) . . ?
N1 C4 H4A 110.9 . . ?
N1 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C8 C4 N1 104.1(6) . . ?
C8 C4 H4A 110.9 . . ?
C8 C4 H4B 110.9 . . ?
N1 C5 H5A 110.4 . . ?
N1 C5 H5B 110.4 . . ?
N1 C5 C6 106.7(6) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
C5 C6 C8 106.6(6) . . ?
H6A C6 H6B 108.6 . . ?
C8 C6 H6A 110.4 . . ?
C8 C6 H6B 110.4 . . ?
O2 C8 C4 108.8(9) . . ?
O2 C8 C6 105.7(11) . . ?
O2 C8 H8 112.5 . . ?
C4 C8 C6 104.1(7) . . ?
C4 C8 H8 112.5 . . ?
C6 C8 H8 112.5 . . ?
H3A N3 H3B 108.4 . . ?
C2 N3 H3A 110.1 . . ?
C2 N3 H3B 110.1 . . ?
C2 N3 C1 108.2(6) . . ?
C1 N3 H3A 110.1 . . ?
C1 N3 H3B 110.1 . . ?
N3 C2 H2A 110.1 . . ?
N3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C9 C2 N3 108.1(6) . . ?
C9 C2 H2A 110.1 . . ?
C9 C2 H2B 110.1 . . ?
N3 C1 H1C 110.3 . . ?
N3 C1 H1D 110.3 . . ?
H1C C1 H1D 108.6 . . ?
C11 C1 N3 107.0(7) . . ?
C11 C1 H1C 110.3 . . ?
C11 C1 H1D 110.3 . . ?
C2 C9 H9 114.5 . . ?
C2 C9 C11 106.8(7) . . ?
C11 C9 H9 114.5 . . ?
O4 C9 C2 111.5(13) . . ?
O4 C9 H9 114.5 . . ?
O4 C9 C11 93.1(11) . . ?
C1 C11 C9 108.6(7) . . ?
C1 C11 H11A 110.0 . . ?
C1 C11 H11B 110.0 . . ?
C9 C11 H11A 110.0 . . ?
C9 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
K1 O4 H4 85.1 . . ?
C9 O4 K1 152.9(13) . . ?
C9 O4 H4 109.5 . . ?

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
K1 O2 C8 C4 -106.9(15) . . . . ?
K1 O2 C8 C6 4.4(19) . . . . ?
N1 C4 C8 O2 76.3(12) . . . . ?
N1 C4 C8 C6 -36.1(12) . . . . ?
N1 C5 C6 C8 -7.3(16) . . . . ?
C4 N1 C5 C6 -15.1(15) . . . . ?
C5 N1 C4 C8 31.7(13) . . . . ?
C5 C6 C8 O2 -87.7(13) . . . . ?
C5 C6 C8 C4 26.9(14) . . . . ?
N3 C2 C9 C11 -9.4(15) . . . . ?
N3 C2 C9 O4 -109.7(14) . . . . ?
N3 C1 C11 C9 -9.8(14) . . . . ?
C2 N3 C1 C11 3.9(15) . . . . ?
C2 C9 C11 C1 11.9(14) . . . . ?
C2 C9 O4 K1 134(3) . . . . ?
C1 N3 C2 C9 3.4(15) . . . . ?
C11 C9 O4 K1 25(3) . . . . ?
O4 C9 C11 C1 125.4(13) . . . . ?

_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 3.651
_oxdiff_exptl_absorpt_empirical_full_min 0.484
####################################################################### 
# 
# 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_R3PBKC-386K
_database_code_depnum_ccdc_archive 'CCDC 2412869'
loop_
_audit_author_name
_audit_author_address
'Meiling Ren'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi C8 Cl6 K N2 O2'
_chemical_formula_sum            'C8 Bi Cl6 K N2 O2'
_chemical_formula_weight         616.88
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8088(9)
_cell_length_b                   13.5482(9)
_cell_length_c                   9.3421(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.166(14)
_cell_angle_gamma                90
_cell_volume                     1009.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3663
_cell_measurement_temperature    385.99(10)
_cell_measurement_theta_max      30.7150
_cell_measurement_theta_min      2.3840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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    2.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.806
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      385.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  25.00   0.50    0.40    --    4.52 -99.00 -90.00   74
  2  ω    -18.00   7.00   0.50    0.40    --   -5.61 -99.00 -60.00   50
  3  ω     -6.00  35.00   0.50    0.40    --    4.52 -99.00  60.00   82
  4  ω    -17.00  27.00   0.50    0.40    --   -5.61 -99.00  90.00   88
  5  ω    -14.00  22.00   0.50    0.40    --    4.52 -99.00 150.00   72
  6  ω    -77.00 -35.00   0.50    0.40    --   -5.61 -57.00 -79.00   84
  7  ω     -4.00  65.00   0.50    0.40    --   -5.61  19.00-150.00  138
  8  ω    -20.00  65.00   0.50    0.40    --   -5.61  57.00  62.00  170
;
_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      -0.0647176000
_diffrn_orient_matrix_UB_12      0.0351331000
_diffrn_orient_matrix_UB_13      -0.0368233000
_diffrn_orient_matrix_UB_21      0.0087637000
_diffrn_orient_matrix_UB_22      -0.0054045000
_diffrn_orient_matrix_UB_23      -0.0716473000
_diffrn_orient_matrix_UB_31      -0.0604179000
_diffrn_orient_matrix_UB_32      -0.0384140000
_diffrn_orient_matrix_UB_33      -0.0235478000
_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         0.832
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.748
_reflns_number_gt                2842
_reflns_number_total             6328
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 1058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      0.909
_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)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-C1
 1.54 with sigma of 0.02
 C4-C1
 1.45 with sigma of 0.02
 O5-C2 = O1-C1
 1.54 with sigma of 0.02
 C6-C2 = C8-C7 = C8-C2 = N2-C7 = N2-C6 = C9-C1 = N1-C9 = N1-C3 = C4-C3 = C4-C1
 1.54 with sigma of 0.0002
2. Rigid bond restraints
 C9, N1, C3, C4, C1, N2, C7, C8, O5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C1, C9, C4, N1, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C4 \\sim C3 \\sim C9 \\sim C1: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C1) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C9) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_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 0.16157(6) 0.4040(12) 0.30949(6) 0.0795(2) Uani 1 1 d . . . . .
Cl2 Cl 0.2888(6) 0.5194(13) 0.5663(6) 0.1035(14) Uani 1 1 d . . . . .
Cl3 Cl -0.1011(8) 0.5241(13) 0.2075(7) 0.1151(17) Uani 1 1 d . . . . .
Cl1 Cl 0.3006(8) 0.5217(13) 0.1761(7) 0.1134(17) Uani 1 1 d . . . . .
K1 K 0.1960(9) 0.7144(13) 0.3141(7) 0.143(2) Uani 1 1 d . . . . .
Cl4 Cl 0.4478(9) 0.2891(13) 0.4020(9) 0.137(2) Uani 1 1 d . . . . .
Cl5 Cl 0.0155(13) 0.2934(14) 0.0412(10) 0.180(4) Uani 1 1 d . . . . .
Cl6 Cl 0.0088(13) 0.2888(14) 0.4592(11) 0.181(4) Uani 1 1 d . . . . .
C1 C -0.2842(11) 0.5272(19) 0.7060(8) 0.235(6) Uani 1 1 d D U . . .
C9 C -0.2886(9) 0.552(2) 0.5435(9) 0.235(6) Uani 1 1 d D U . . .
C3 C 0.0110(11) 0.526(2) 0.7473(8) 0.235(6) Uani 1 1 d D U . . .
N1 N -0.1046(9) 0.540(3) 0.5705(9) 0.235(6) Uani 1 1 d D U . . .
C4 C -0.1040(8) 0.547(2) 0.8299(11) 0.235(6) Uani 1 1 d D U . . .
N2 N -0.6162(13) 0.7202(4) 0.9002(19) 0.191(6) Uani 1 1 d D U . . .
C8 C -0.479(3) 0.8723(5) 1.0369(10) 0.190(7) Uani 1 1 d D U . . .
O5 O -0.522(4) 0.788(3) 1.223(4) 0.230(11) Uani 1 1 d D U . . .
C7 C -0.596(3) 0.8307(4) 0.8736(11) 0.190(6) Uani 1 1 d D U . . .
C6 C -0.4445(14) 0.6864(6) 1.0263(13) 0.191(6) Uani 1 1 d D U . . .
C2 C -0.414(4) 0.7772(4) 1.1342(11) 0.189(13) Uani 1 1 d D U . . .
O1 O -0.183(3) 0.442(2) 0.678(3) 0.237(6) Uani 1 1 d D U . 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 Cl2 2.678(5) . ?
Bi1 Cl3 2.652(5) . ?
Bi1 Cl1 2.626(6) . ?
Bi1 Cl4 2.770(6) . ?
Bi1 Cl5 2.728(7) . ?
Bi1 Cl6 2.794(8) . ?
Cl2 K1 3.400(9) . ?
Cl3 K1 3.503(11) . ?
Cl1 K1 3.215(9) . ?
K1 Cl4 3.290(9) 2_656 ?
K1 Cl5 3.221(9) 2 ?
K1 Cl6 3.465(12) 2_556 ?
K1 O5 3.12(3) 1_654 ?
K1 O1 3.09(3) 2_556 ?
C1 C9 1.5400(3) . ?
C1 C4 1.5400(4) . ?
C1 O1 1.548(18) . ?
C9 N1 1.5400(4) . ?
C3 N1 1.5400(4) . ?
C3 C4 1.5400(3) . ?
N2 C7 1.5400(3) . ?
N2 C6 1.5400(4) . ?
C8 C7 1.5400(4) . ?
C8 C2 1.5400(3) . ?
O5 C2 1.51(2) . ?
C6 C2 1.5400(3) . ?

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
Cl2 Bi1 Cl4 94.00(19) . . ?
Cl2 Bi1 Cl5 176.6(2) . . ?
Cl2 Bi1 Cl6 89.1(3) . . ?
Cl3 Bi1 Cl2 86.14(19) . . ?
Cl3 Bi1 Cl4 174.9(2) . . ?
Cl3 Bi1 Cl5 90.5(3) . . ?
Cl3 Bi1 Cl6 89.4(3) . . ?
Cl1 Bi1 Cl2 88.20(19) . . ?
Cl1 Bi1 Cl3 88.2(2) . . ?
Cl1 Bi1 Cl4 86.7(2) . . ?
Cl1 Bi1 Cl5 91.8(3) . . ?
Cl1 Bi1 Cl6 176.6(3) . . ?
Cl4 Bi1 Cl6 95.6(3) . . ?
Cl5 Bi1 Cl4 89.4(3) . . ?
Cl5 Bi1 Cl6 90.8(4) . . ?
Bi1 Cl2 K1 86.97(18) . . ?
Bi1 Cl3 K1 85.3(2) . . ?
Bi1 Cl1 K1 91.8(2) . . ?
Cl2 K1 Cl3 63.62(17) . . ?
Cl2 K1 Cl6 80.6(3) . 2_556 ?
Cl1 K1 Cl2 67.76(18) . . ?
Cl1 K1 Cl3 66.12(18) . . ?
Cl1 K1 Cl4 103.6(3) . 2_656 ?
Cl1 K1 Cl5 89.7(3) . 2 ?
Cl1 K1 Cl6 142.5(3) . 2_556 ?
Cl4 K1 Cl2 79.3(2) 2_656 . ?
Cl4 K1 Cl3 142.8(3) 2_656 . ?
Cl4 K1 Cl6 89.1(3) 2_656 2_556 ?
Cl5 K1 Cl2 146.7(3) 2 . ?
Cl5 K1 Cl3 85.2(2) 2 . ?
Cl5 K1 Cl4 131.6(3) 2 2_656 ?
Cl5 K1 Cl6 108.1(3) 2 2_556 ?
Cl6 K1 Cl3 82.4(3) 2_556 . ?
O5 K1 Cl2 117.0(7) 1_654 . ?
O5 K1 Cl3 138.1(6) 1_654 . ?
O5 K1 Cl1 75.6(6) 1_654 . ?
O5 K1 Cl4 61.5(6) 1_654 2_656 ?
O5 K1 Cl5 77.9(7) 1_654 2 ?
O5 K1 Cl6 139.3(7) 1_654 2_556 ?
O1 K1 Cl2 139.5(6) 2_556 . ?
O1 K1 Cl3 135.3(5) 2_556 . ?
O1 K1 Cl1 147.1(6) 2_556 . ?
O1 K1 Cl4 73.0(5) 2_556 2_656 ?
O1 K1 Cl5 71.4(6) 2_556 2 ?
O1 K1 Cl6 70.2(5) 2_556 2_556 ?
O1 K1 O5 74.3(8) 2_556 1_654 ?
Bi1 Cl4 K1 148.6(3) . 2_646 ?
Bi1 Cl5 K1 165.8(4) . 2_545 ?
Bi1 Cl6 K1 162.8(5) . 2_546 ?
C9 C1 O1 77.1(17) . . ?
C4 C1 C9 106.7(7) . . ?
C4 C1 O1 76.8(16) . . ?
N1 C9 C1 103.4(8) . . ?
N1 C3 C4 103.8(8) . . ?
C3 N1 C9 111.1(7) . . ?
C1 C4 C3 106.1(9) . . ?
C7 N2 C6 105.6(9) . . ?
C2 C8 C7 101.6(8) . . ?
C2 O5 K1 152(2) . 1_456 ?
N2 C7 C8 105.7(8) . . ?
N2 C6 C2 95.9(10) . . ?
C8 C2 C6 111.4(8) . . ?
O5 C2 C8 94.7(19) . . ?
O5 C2 C6 118(2) . . ?
C1 O1 K1 135.3(16) . 2_546 ?

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
K1 O5 C2 C8 118(4) 1_456 . . . ?
K1 O5 C2 C6 0(5) 1_456 . . . ?
C1 C9 N1 C3 -9(3) . . . . ?
C9 C1 C4 C3 -31(3) . . . . ?
C9 C1 O1 K1 -128(2) . . . 2_546 ?
N1 C3 C4 C1 24(3) . . . . ?
C4 C1 C9 N1 25(3) . . . . ?
C4 C1 O1 K1 122(2) . . . 2_546 ?
C4 C3 N1 C9 -9(3) . . . . ?
N2 C6 C2 C8 -37(2) . . . . ?
N2 C6 C2 O5 70.3(19) . . . . ?
C7 N2 C6 C2 43.1(17) . . . . ?
C7 C8 C2 O5 -105(2) . . . . ?
C7 C8 C2 C6 17(3) . . . . ?
C6 N2 C7 C8 -36(2) . . . . ?
C2 C8 C7 N2 11(2) . . . . ?
O1 C1 C9 N1 -47(2) . . . . ?
O1 C1 C4 C3 41(2) . . . . ?

_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 2.240
_oxdiff_exptl_absorpt_empirical_full_min 0.639
# start Validation Reply Form
_vrf_PLAT242_R3PBKC-386K         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Bi1 Check 
RESPONSE:Due to the thermal disorder, it was not deemed suitable to model 
the disorder using PART commands, though DELU restraints have been applied.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_R3PBKC-413K
_database_code_depnum_ccdc_archive 'CCDC 2412870'
loop_
_audit_author_name
_audit_author_address
'Meiling Ren'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi1 Cl6 K1, 2(C6 O3)'
_chemical_formula_sum            'C12 Bi Cl6 K O6'
_chemical_formula_weight         700.90
_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
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'

_cell_length_a                   9.3090(15)
_cell_length_b                   9.3090(15)
_cell_length_c                   13.5171(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1014.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1039
_cell_measurement_temperature    413.01(15)
_cell_measurement_theta_max      26.8520
_cell_measurement_theta_min      2.5110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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    2.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_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  0.0707
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4266
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      413.01(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  59.00   0.50    1.00    --   -5.61  64.00-113.00  164
  2  ω    -15.00  13.00   0.50    1.00    --   -5.61 -99.00 -90.00   56
  3  ω    -17.00  14.00   0.50    1.00    --   -5.61 -99.00 120.00   62
;
_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      0.0652814000
_diffrn_orient_matrix_UB_12      0.0267418000
_diffrn_orient_matrix_UB_13      0.0348915000
_diffrn_orient_matrix_UB_21      -0.0013425000
_diffrn_orient_matrix_UB_22      -0.0765283000
_diffrn_orient_matrix_UB_23      -0.0051062000
_diffrn_orient_matrix_UB_31      0.0589506000
_diffrn_orient_matrix_UB_32      0.0340915000
_diffrn_orient_matrix_UB_33      -0.0388415000
_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         0.484
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                382
_reflns_number_total             610
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.404
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.389
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         610
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1349
_refine_ls_restrained_S_all      1.276
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3072
_refine_ls_wR_factor_ref         0.3378
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5(3)
 0.5(3)
2. Restrained distances
 K1-Cl1
 3.4 with sigma of 0.02
 C2_$1-C1 = C2-C1 = C2_$1-C1_$1 = C2_$2-C1_$1 = C2_$2-C1_$2 = C2-C1_$2
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
K1: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
C1 \\sim O1 \\sim C2 \\sim C2 \\sim C1 \\sim C1 \\sim O1 \\sim C2 \\sim O1:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
;
_atom_sites_solution_hydrogens   .
_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 0.666667 0.333333 0.250000 0.1337(18) Uani 1 6 d S T P . .
Cl1 Cl 0.825(4) 0.614(2) 0.3744(16) 0.226(8) Uani 1 1 d D . . . .
O1 O 0.998(6) 0.466(6) 0.362(3) 0.230(15) Uani 1 1 d . U . . .
C2 C 1.287(6) 0.693(6) 0.439(4) 0.230(15) Uani 1 1 d D U . . .
C1 C 1.141(5) 0.545(9) 0.387(4) 0.230(15) Uani 1 1 d D U . . .
K1 K 1.000000 1.000000 0.500000 0.72(17) Uani 1 6 d DS T P . .


_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 Cl1 2.823(17) 12 ?
Bi1 Cl1 2.823(18) . ?
Bi1 Cl1 2.823(17) 11_655 ?
Bi1 Cl1 2.823(17) 3_665 ?
Bi1 Cl1 2.823(18) 10_665 ?
Bi1 Cl1 2.823(17) 2_655 ?
Cl1 K1 3.550(17) . ?
O1 C1 1.21(6) . ?
C2 C1 1.543(15) 3_775 ?
C2 C1 1.544(15) . ?

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
Cl1 Bi1 Cl1 73.5(10) 12 3_665 ?
Cl1 Bi1 Cl1 126.2(13) 11_655 2_655 ?
Cl1 Bi1 Cl1 73.5(10) 11_655 . ?
Cl1 Bi1 Cl1 88.2(7) 12 10_665 ?
Cl1 Bi1 Cl1 88.2(7) 3_665 . ?
Cl1 Bi1 Cl1 126.2(13) 3_665 10_665 ?
Cl1 Bi1 Cl1 88.2(7) 3_665 2_655 ?
Cl1 Bi1 Cl1 88.2(7) 12 11_655 ?
Cl1 Bi1 Cl1 126.2(13) 12 . ?
Cl1 Bi1 Cl1 139.2(14) 3_665 11_655 ?
Cl1 Bi1 Cl1 139.2(14) 10_665 . ?
Cl1 Bi1 Cl1 88.2(7) 10_665 11_655 ?
Cl1 Bi1 Cl1 88.2(7) 2_655 . ?
Cl1 Bi1 Cl1 139.2(14) 12 2_655 ?
Cl1 Bi1 Cl1 73.5(10) 10_665 2_655 ?
Bi1 Cl1 K1 169.9(11) . . ?
C1 C2 C1 124(5) 3_775 . ?
O1 C1 C2 153(7) . . ?
O1 C1 C2 161(8) . 2_755 ?
C2 C1 C2 39(5) 2_755 . ?
Cl1 K1 Cl1 99.0(5) 8_676 9_766 ?
Cl1 K1 Cl1 99.0(5) 8_676 7_556 ?
Cl1 K1 Cl1 174.6(11) . 8_676 ?
Cl1 K1 Cl1 174.6(11) 3_675 9_766 ?
Cl1 K1 Cl1 99.0(5) . 2_765 ?
Cl1 K1 Cl1 76.9(11) 3_675 7_556 ?
Cl1 K1 Cl1 76.9(10) 8_676 2_765 ?
Cl1 K1 Cl1 85.3(9) 2_765 9_766 ?
Cl1 K1 Cl1 99.0(5) . 3_675 ?
Cl1 K1 Cl1 85.3(9) . 7_556 ?
Cl1 K1 Cl1 85.3(9) 8_676 3_675 ?
Cl1 K1 Cl1 174.6(11) 2_765 7_556 ?
Cl1 K1 Cl1 99.0(5) 2_765 3_675 ?
Cl1 K1 Cl1 99.0(5) 9_766 7_556 ?
Cl1 K1 Cl1 76.9(10) . 9_766 ?

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 C2 C1 O1 -90(15) 3_775 . . . ?
C1 C2 C1 C2 118(4) 3_775 . . 2_755 ?

_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 2.251
_oxdiff_exptl_absorpt_empirical_full_min 0.571
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5(3)
2 0.5(3)
# start Validation Reply Form
_vrf_PLAT431_R3PBKC-413K         
;
PROBLEM: Short Inter HL..A Contact  Cl1      ..O1       .       2.43 Ang.  
RESPONSE: The two atoms belong to two mutually disordered.
;
_vrf_PLAT260_R3PBKC-413K         
;
PROBLEM: Large Average Ueq of Residue Including        K1      0.597 Check 
RESPONSE:There is serious disorder in the crystal, which leads to the 
degradation of crystal quality.
;
_vrf_PLAT234_R3PBKC-413K         
;
PROBLEM: Large Hirshfeld Difference C1       --C2_f     .       0.35 Ang.  
RESPONSE: Due to the disorder of the crystal and poor quality data.
;
_vrf_PLAT111_R3PBKC-413K         
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: Using chiral molecules must fall into chiral space groups.
;
_vrf_PLAT113_R3PBKC-413K         
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group    P63/mmc Check 
RESPONSE: This appears unlikely as the molecules in our crystal are chiral.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3MPBKC-268K
_database_code_depnum_ccdc_archive 'CCDC 2412871'
loop_
_audit_author_name
_audit_author_address
'Meiling Ren'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2025-01-02 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Cl6 K, C10 H24 N2'
_chemical_formula_sum            'C10 H24 Bi Cl6 K N2'
_chemical_formula_weight         633.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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                   17.5172(12)
_cell_length_b                   7.8780(5)
_cell_length_c                   7.7740(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.646(6)
_cell_angle_gamma                90
_cell_volume                     1067.61(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2803
_cell_measurement_temperature    267.83(10)
_cell_measurement_theta_max      30.8420
_cell_measurement_theta_min      2.3320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3500
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      267.83(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.818
_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  23.00   0.50    0.17    --    4.75  37.00 -30.00   56
  2  ω     34.00  65.00   0.50    0.17    --    4.75  37.00 -30.00   62
  3  ω    -18.00  35.00   0.50    0.17    --    4.75 -99.00 -30.00  106
  4  ω    -77.00  -5.00   0.50    0.17    --   -5.92 -57.00  60.00  144
;
_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      -0.0028198000
_diffrn_orient_matrix_UB_12      -0.0775577000
_diffrn_orient_matrix_UB_13      0.0452782000
_diffrn_orient_matrix_UB_21      -0.0007349000
_diffrn_orient_matrix_UB_22      0.0455111000
_diffrn_orient_matrix_UB_23      0.0785205000
_diffrn_orient_matrix_UB_31      -0.0405992000
_diffrn_orient_matrix_UB_32      0.0045757000
_diffrn_orient_matrix_UB_33      -0.0135450000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1398
_reflns_number_total             1741
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1425
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.180
_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)+(0.0555P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1 = N1-C4 = C4-C3 = C3-C2 = C2-C1 = C5-C3
 1.54 with sigma of 0.0002
3. Rigid bond restraints
 C3
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C3: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
C2: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(C3) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: H1a(0.5) H1b(0.5) H4a(0.5) H4b(0.5) H1c(0.5) H1d(0.5) H2a(0.5)
 H2b(0.5) H5a(0.5) H5b(0.5) H5c(0.5) H3(0.5)
7.a Ternary CH refined with riding coordinates:
 C3(H3)
7.b Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C4(H4a,H4b), C1(H1c,H1d), C2(H2a,H2b)
7.c Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c)
;
_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 0.500000 1.000000 0.500000 0.03727(17) Uani 1 4 d S TU P . .
K1 K 0.500000 1.000000 1.000000 0.0675(8) Uani 1 4 d S TU P . .
Cl1 Cl 0.44247(11) 0.7535(3) 0.2826(2) 0.0643(4) Uani 1 1 d . U . . .
Cl2 Cl 0.37656(14) 1.000000 0.6804(3) 0.0714(8) Uani 1 2 d S TU P . .
N1 N 0.6011(3) 0.500000 0.3530(6) 0.087(3) Uani 1 2 d DS TU P . .
H1A H 0.575183 0.591214 0.381618 0.104 Uiso 0.5 1 calc R U P . .
H1B H 0.575183 0.408786 0.381617 0.104 Uiso 0.5 1 calc R U P . .
C4 C 0.6050(3) 0.500000 0.1559(6) 0.103(4) Uani 1 2 d DS TU P . .
H4A H 0.581282 0.399462 0.102094 0.124 Uiso 0.5 1 calc R U P . .
H4B H 0.581282 0.600538 0.102094 0.124 Uiso 0.5 1 calc R U P . .
C1 C 0.6803(3) 0.500000 0.4581(8) 0.109(5) Uani 1 2 d DS TU P . .
H1C H 0.686256 0.399991 0.531015 0.131 Uiso 0.5 1 calc R U P . .
H1D H 0.686256 0.600009 0.531015 0.131 Uiso 0.5 1 calc R U P . .
C2 C 0.7403(3) 0.500000 0.3260(5) 0.101(2) Uani 1 2 d DS TU P . .
H2A H 0.772536 0.600175 0.339445 0.121 Uiso 0.5 1 calc R U P . .
H2B H 0.772536 0.399825 0.339445 0.121 Uiso 0.5 1 calc R U P . .
C5 C 0.7228(6) 0.500000 -0.0307(7) 0.100(4) Uani 1 2 d DS TU P . .
H5A H 0.727164 0.385195 -0.069947 0.150 Uiso 0.5 1 calc R U P A -1
H5B H 0.772187 0.553596 -0.023225 0.150 Uiso 0.5 1 calc R U P A -1
H5C H 0.687742 0.561209 -0.110857 0.150 Uiso 0.5 1 calc R U P A -1
C3 C 0.6925(2) 0.500000 0.1487(5) 0.1006(19) Uani 1 2 d DS TU P . .
H3 H 0.692543 0.624397 0.148733 0.121 Uiso 0.5 1 calc R U P . .


_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 Cl1 2.7034(17) 5_676 ?
Bi1 Cl1 2.7034(17) 6_575 ?
Bi1 Cl1 2.7034(17) . ?
Bi1 Cl1 2.7034(17) 2_656 ?
Bi1 Cl2 2.691(2) . ?
Bi1 Cl2 2.691(2) 5_676 ?
K1 K1 0.0000 6_575 ?
K1 K1 0.0000 5_677 ?
K1 K1 0.0000 2_657 ?
K1 Cl1 3.170(2) 6_576 ?
K1 Cl1 3.170(2) 1_556 ?
K1 Cl1 3.170(2) 5_676 ?
K1 Cl1 3.170(2) 2_656 ?
K1 Cl2 3.129(3) . ?
K1 Cl2 3.129(3) 5_677 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C4 1.5400(2) . ?
N1 C1 1.5400(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.5400(2) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.5400(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5400(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C3 1.5400(2) . ?
C3 H3 0.9800 6_565 ?
C3 H3 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
Cl1 Bi1 Cl1 91.86(9) 5_676 2_656 ?
Cl1 Bi1 Cl1 180.0 5_676 . ?
Cl1 Bi1 Cl1 88.14(9) 5_676 6_575 ?
Cl1 Bi1 Cl1 91.86(9) 6_575 . ?
Cl1 Bi1 Cl1 88.14(9) 2_656 . ?
Cl1 Bi1 Cl1 180.0 2_656 6_575 ?
Cl2 Bi1 Cl1 86.76(6) 5_676 . ?
Cl2 Bi1 Cl1 93.24(6) 5_676 5_676 ?
Cl2 Bi1 Cl1 86.76(6) . 5_676 ?
Cl2 Bi1 Cl1 93.24(6) . . ?
Cl2 Bi1 Cl1 86.76(6) . 2_656 ?
Cl2 Bi1 Cl1 93.24(6) . 6_575 ?
Cl2 Bi1 Cl1 86.76(6) 5_676 6_575 ?
Cl2 Bi1 Cl1 93.24(6) 5_676 2_656 ?
Cl2 Bi1 Cl2 180.00(5) 5_676 . ?
K1 K1 Bi1 0.0 5_677 1_556 ?
K1 K1 Bi1 0.0 6_575 1_556 ?
K1 K1 Bi1 0.0 2_657 1_556 ?
K1 K1 K1 0.0 6_575 2_657 ?
K1 K1 K1 0.0 2_657 5_677 ?
K1 K1 K1 0.0 6_575 5_677 ?
K1 K1 Cl1 0(10) 2_657 2_656 ?
K1 K1 Cl1 0(10) 5_677 2_656 ?
K1 K1 Cl1 0(10) 6_575 6_576 ?
K1 K1 Cl1 0(10) 2_657 1_556 ?
K1 K1 Cl1 0(10) 6_575 5_676 ?
K1 K1 Cl1 0(10) 2_657 6_576 ?
K1 K1 Cl1 0(10) 6_575 1_556 ?
K1 K1 Cl1 0(10) 6_575 2_656 ?
K1 K1 Cl1 0(10) 5_677 1_556 ?
K1 K1 Cl1 0(10) 5_677 6_576 ?
K1 K1 Cl1 0(10) 2_657 5_676 ?
K1 K1 Cl1 0(10) 5_677 5_676 ?
K1 K1 Cl2 0(10) 6_575 5_677 ?
K1 K1 Cl2 0(10) 5_677 5_677 ?
K1 K1 Cl2 0(10) 5_677 . ?
K1 K1 Cl2 0(10) 2_657 5_677 ?
K1 K1 Cl2 0(10) 6_575 . ?
K1 K1 Cl2 0(10) 2_657 . ?
Cl1 K1 Bi1 43.59(3) 6_576 1_556 ?
Cl1 K1 Bi1 136.41(3) 5_676 1_556 ?
Cl1 K1 Bi1 136.41(3) 2_656 1_556 ?
Cl1 K1 Bi1 43.59(3) 1_556 1_556 ?
Cl1 K1 Cl1 180.0 6_576 2_656 ?
Cl1 K1 Cl1 180.0 1_556 5_676 ?
Cl1 K1 Cl1 75.56(7) 2_656 5_676 ?
Cl1 K1 Cl1 104.44(7) 2_656 1_556 ?
Cl1 K1 Cl1 104.44(7) 6_576 5_676 ?
Cl1 K1 Cl1 75.56(7) 6_576 1_556 ?
Cl2 K1 Bi1 136.55(4) . 1_556 ?
Cl2 K1 Bi1 43.45(4) 5_677 1_556 ?
Cl2 K1 Cl1 107.96(5) 5_677 2_656 ?
Cl2 K1 Cl1 107.96(5) . 1_556 ?
Cl2 K1 Cl1 107.96(5) . 6_576 ?
Cl2 K1 Cl1 72.04(5) . 5_676 ?
Cl2 K1 Cl1 72.04(5) . 2_656 ?
Cl2 K1 Cl1 72.04(5) 5_677 1_556 ?
Cl2 K1 Cl1 72.04(5) 5_677 6_576 ?
Cl2 K1 Cl1 107.96(5) 5_677 5_676 ?
Cl2 K1 Cl2 180.0 5_677 . ?
Bi1 Cl1 K1 82.45(5) . 5_676 ?
Bi1 Cl1 K1 82.45(5) . 1_554 ?
Bi1 Cl1 K1 82.45(5) . 2_656 ?
Bi1 Cl1 K1 82.45(5) . 6_574 ?
K1 Cl1 K1 0.0 2_656 5_676 ?
K1 Cl1 K1 0.0 1_554 5_676 ?
K1 Cl1 K1 0.0 2_656 1_554 ?
K1 Cl1 K1 0.0 6_574 5_676 ?
K1 Cl1 K1 0.0 1_554 6_574 ?
K1 Cl1 K1 0.0 2_656 6_574 ?
Bi1 Cl2 K1 83.45(6) . . ?
Bi1 Cl2 K1 83.45(6) . 5_677 ?
Bi1 Cl2 K1 83.45(6) . 2_657 ?
Bi1 Cl2 K1 83.45(6) . 6_575 ?
K1 Cl2 K1 0.0 6_575 5_677 ?
K1 Cl2 K1 0.0 . 2_657 ?
K1 Cl2 K1 0.0 6_575 . ?
K1 Cl2 K1 0.0 5_677 2_657 ?
K1 Cl2 K1 0.0 6_575 2_657 ?
K1 Cl2 K1 0.0 . 5_677 ?
H1A N1 H1B 107.7 . . ?
C4 N1 H1A 108.8 . . ?
C4 N1 H1B 108.8 . . ?
C1 N1 H1A 108.8 . . ?
C1 N1 H1B 108.8 . . ?
C1 N1 C4 113.7(5) . . ?
N1 C4 H4A 111.7 . . ?
N1 C4 H4B 111.7 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 N1 100.2(4) . . ?
C3 C4 H4A 111.7 . . ?
C3 C4 H4B 111.7 . . ?
N1 C1 H1C 110.4 . . ?
N1 C1 H1D 110.4 . . ?
N1 C1 C2 106.5(5) . . ?
H1C C1 H1D 108.6 . . ?
C2 C1 H1C 110.4 . . ?
C2 C1 H1D 110.4 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 C1 104.5(4) . . ?
C3 C2 H2A 110.8 . . ?
C3 C2 H2B 110.8 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
C4 C3 H3 90.000(1) . 6_565 ?
C4 C3 H3 90.0 . . ?
C2 C3 C4 115.0(4) . . ?
C2 C3 C5 127.3(5) . . ?
C2 C3 H3 89.999(1) . 6_565 ?
C2 C3 H3 90.0 . . ?
C5 C3 C4 117.7(5) . . ?
C5 C3 H3 90.0 . . ?
C5 C3 H3 90.001(1) . 6_565 ?
H3 C3 H3 180.0 . 6_565 ?

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 C4 C3 C2 0.000(0) . . . . ?
N1 C4 C3 C5 180.000(0) . . . . ?
N1 C1 C2 C3 0.000(0) . . . . ?
C4 N1 C1 C2 0.000(0) . . . . ?
C1 N1 C4 C3 0.000(0) . . . . ?
C1 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C5 180.000(0) . . . . ?

_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 4.249
_oxdiff_exptl_absorpt_empirical_full_min 0.554
####################################################################### 
# 
# 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_PBC-300K
_database_code_depnum_ccdc_archive 'CCDC 2412866'
loop_
_audit_author_name
_audit_author_address
'Meiling Ren'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Cl5, C5 H9 N, 0.5(C8 H20 N2)'
_chemical_formula_sum            'C9 H17 Bi Cl5 N2'
_chemical_formula_weight         541.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N K Bi'
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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.7529(6)
_cell_length_b                   8.1448(4)
_cell_length_c                   18.3261(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1754.27(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3398
_cell_measurement_temperature    300.14(10)
_cell_measurement_theta_max      25.4230
_cell_measurement_theta_min      2.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.864
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.14(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   6.00   0.50    1.66    --   -5.92  11.00  56.00   52
  2  ω     16.00  52.00   0.50    1.66    --   -5.92  11.00  56.00   72
  3  ω    -17.00  16.00   0.50    1.66    --   -5.92 -99.00  90.00   66
  4  ω     -7.00  22.00   0.50    1.66    --    4.75 -99.00 -60.00   58
  5  ω    -16.00  33.00   0.50    1.66    --    4.75 -99.00 -90.00   98
;
_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      0.0077957000
_diffrn_orient_matrix_UB_12      -0.0349302000
_diffrn_orient_matrix_UB_13      -0.0357716000
_diffrn_orient_matrix_UB_21      -0.0043705000
_diffrn_orient_matrix_UB_22      -0.0163186000
_diffrn_orient_matrix_UB_23      0.0787367000
_diffrn_orient_matrix_UB_31      -0.0596784000
_diffrn_orient_matrix_UB_32      -0.0033488000
_diffrn_orient_matrix_UB_33      -0.0104301000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1625
_reflns_number_total             2939
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1049P)²+0.7295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C9-C5 = C8-C5 = N10-C8 = N10-C1 = C9-C1 = C6-C10 = C6-C4 = C4-N2 = C7-N2 = C7-
 C10
 1.54 with sigma of 0.0002
 C4-N2 \\sim C6-C4 \\sim C6-C10 \\sim C9-C5 \\sim C8-C5 \\sim C9-C1
 with sigma of 0.02
 N10-C8 \\sim N10-C1 \\sim C7-N2 \\sim C7-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N10 \\sim C8 \\sim C5 \\sim C9 \\sim C1: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C7 \\sim N2 \\sim C10 \\sim C4 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C7) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C9) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, : with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C7, N2, C10, C4, C6, N10, C8, C5, C1, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H10C(0.5) H10D(0.5) H5(0.5) H7A(0.5) H7B(0.5)
 H9A(0.5) H9B(0.5) H2A(0.5) H2B(0.5) H4A(0.5) H4B(0.5) H6A(0.5) H6B(0.5)
 H10A(0.5) H10B(0.5)
6.a Riding coordinates:
 N10(H10C,H10D), C5(H5), C7(H7A,H7B), C1(H1), C9(H9A,H9B)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), N2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_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
Bi01 Bi 0.35238(3) 0.250000 0.56207(3) 0.0753(2) Uani 1 2 d S T P . .
Cl02 Cl 0.500000 0.000000 0.500000 0.1157(13) Uani 1 2 d S . P . .
Cl2 Cl 0.2288(5) 0.250000 0.4367(3) 0.167(3) Uani 1 2 d S T P . .
Cl1 Cl 0.2255(3) 0.4752(5) 0.6145(3) 0.1758(19) Uani 1 1 d . . . . .
Cl Cl 0.4830(5) 0.250000 0.6802(3) 0.154(2) Uani 1 2 d S T P . .
C8 C 0.0942(5) 1.250000 0.2475(3) 0.215(9) Uani 1 2 d DS TU P . .
H8A H 0.138943 1.346657 0.259106 0.258 Uiso 0.5 1 calc R U P . .
H8B H 0.138943 1.153343 0.259106 0.258 Uiso 0.5 1 calc R U P . .
N10 N -0.0172(4) 1.250000 0.2917(3) 0.235(9) Uani 1 2 d DS TU P . .
H10C H -0.020536 1.158560 0.315065 0.282 Uiso 0.5 1 d R U P . .
H10D H -0.020536 1.341440 0.315065 0.282 Uiso 0.5 1 d R U P . .
C5 C 0.0619(5) 1.250000 0.1661(3) 0.198(9) Uani 1 2 d DS TU P . .
H5 H 0.046605 1.359160 0.147342 0.237 Uiso 0.5 1 d R U P . .
C7 C 0.0722(4) 0.750000 0.4544(3) 0.220(11) Uani 1 2 d DS TU P . .
H7A H 0.044608 0.658560 0.469826 0.264 Uiso 0.5 1 d R U P . .
H7B H 0.044608 0.841440 0.469826 0.264 Uiso 0.5 1 d R U P . .
C1 C -0.1123(6) 1.250000 0.2339(3) 0.255(10) Uani 1 2 d DS TU P . .
H1 H -0.129597 1.360210 0.217157 0.306 Uiso 1 1 d R U . . .
C9 C -0.0491(5) 1.1514(9) 0.1748(4) 0.249(9) Uani 1 1 d D U . . .
H9A H -0.031922 1.042511 0.193143 0.299 Uiso 0.5 1 d R U P . .
H9B H -0.089132 1.142271 0.128663 0.299 Uiso 0.5 1 d R U P . .
N2 N 0.1993(4) 0.750000 0.4749(3) 0.210(8) Uani 1 2 d DS TU P . .
H2A H 0.215034 0.661527 0.501571 0.252 Uiso 0.5 1 calc R U P . .
H2B H 0.215034 0.838473 0.501571 0.252 Uiso 0.5 1 calc R U P . .
C4 C 0.2733(5) 0.750000 0.4056(3) 0.210(9) Uani 1 2 d DS TU P . .
H4A H 0.320798 0.847229 0.402731 0.252 Uiso 0.5 1 calc R U P . .
H4B H 0.320798 0.652771 0.402731 0.252 Uiso 0.5 1 calc R U P . .
C6 C 0.1804(4) 0.750000 0.3463(4) 0.206(9) Uani 1 2 d DS TU P . .
H6A H 0.192174 0.654174 0.315812 0.248 Uiso 0.5 1 calc R U P . .
H6B H 0.192174 0.845826 0.315812 0.248 Uiso 0.5 1 calc R U P . .
C10 C 0.0552(4) 0.750000 0.3711(3) 0.219(9) Uani 1 2 d DS TU P . .
H10A H 0.015190 0.652712 0.354625 0.263 Uiso 0.5 1 calc R U P . .
H10B H 0.015190 0.847288 0.354625 0.263 Uiso 0.5 1 calc R U P . .


_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
Bi01 Cl02 2.9069(3) . ?
Bi01 Cl02 2.9069(3) 3_656 ?
Bi01 Cl2 2.719(5) . ?
Bi01 Cl1 2.552(3) 7_565 ?
Bi01 Cl1 2.552(3) . ?
Bi01 Cl 2.653(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N10 1.5400(2) . ?
C8 C5 1.5400(2) . ?
N10 H10C 0.8600 . ?
N10 H10D 0.8600 . ?
N10 C1 1.5400(2) . ?
C5 H5 0.9700 . ?
C5 H5 0.9700 7_585 ?
C5 C9 1.5400(2) . ?
C5 C9 1.5400(2) 7_585 ?
C7 H7A 0.8598 . ?
C7 H7B 0.8598 . ?
C7 N2 1.5400(2) . ?
C7 C10 1.5400(2) . ?
C1 H1 0.9700 . ?
C1 H1 0.9700 7_585 ?
C1 C9 1.5400(2) . ?
C1 C9 1.5401(2) 7_585 ?
C9 C9 1.606(15) 7_585 ?
C9 H9A 0.9699 . ?
C9 H9B 0.9701 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C4 1.5400(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.5400(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C10 1.5400(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 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
Cl02 Bi01 Cl02 88.931(12) 3_656 . ?
Cl2 Bi01 Cl02 89.32(11) . . ?
Cl2 Bi01 Cl02 89.32(11) . 3_656 ?
Cl1 Bi01 Cl02 89.58(11) 7_565 . ?
Cl1 Bi01 Cl02 178.48(12) 7_565 3_656 ?
Cl1 Bi01 Cl02 89.58(11) . 3_656 ?
Cl1 Bi01 Cl02 178.48(12) . . ?
Cl1 Bi01 Cl2 90.35(17) . . ?
Cl1 Bi01 Cl2 90.35(17) 7_565 . ?
Cl1 Bi01 Cl1 91.9(2) 7_565 . ?
Cl1 Bi01 Cl 91.76(16) 7_565 . ?
Cl1 Bi01 Cl 91.76(16) . . ?
Cl Bi01 Cl02 88.51(9) . 3_656 ?
Cl Bi01 Cl02 88.51(9) . . ?
Cl Bi01 Cl2 177.0(2) . . ?
Bi01 Cl02 Bi01 180.0 . 5_656 ?
H8A C8 H8B 108.5 . . ?
N10 C8 H8A 110.2 . . ?
N10 C8 H8B 110.2 . . ?
C5 C8 H8A 110.2 . . ?
C5 C8 H8B 110.2 . . ?
C5 C8 N10 107.4(5) . . ?
C8 N10 H10C 107.5 . . ?
C8 N10 H10D 107.5 . . ?
C8 N10 C1 104.8(5) . . ?
H10C N10 H10D 120.0 . . ?
C1 N10 H10C 108.0 . . ?
C1 N10 H10D 108.0 . . ?
C8 C5 H5 112.9 . . ?
C8 C5 H5 112.89(3) . 7_585 ?
C8 C5 C9 96.2(5) . . ?
C8 C5 C9 96.2(5) . 7_585 ?
H5 C5 H5 132.9 . 7_585 ?
C9 C5 H5 110.9 . . ?
C9 C5 H5 53.2 7_585 . ?
C9 C5 H5 110.9(4) 7_585 7_585 ?
C9 C5 H5 53.2(3) . 7_585 ?
C9 C5 C9 62.9(6) 7_585 . ?
H7A C7 H7B 120.0 . . ?
N2 C7 H7A 106.6 . . ?
N2 C7 H7B 106.6 . . ?
N2 C7 C10 111.5(5) . . ?
C10 C7 H7A 106.0 . . ?
C10 C7 H7B 106.0 . . ?
N10 C1 H1 111.67(3) . 7_585 ?
N10 C1 H1 111.7 . . ?
N10 C1 C9 97.7(5) . 7_585 ?
H1 C1 H1 135.4 . 7_585 ?
C9 C1 N10 97.7(5) . . ?
C9 C1 H1 111.2(4) 7_585 7_585 ?
C9 C1 H1 111.2 . . ?
C9 C1 H1 52.9(3) . 7_585 ?
C9 C1 H1 52.9 7_585 . ?
C9 C1 C9 62.9(6) . 7_585 ?
C5 C9 H5 39.004(11) . 7_585 ?
C5 C9 C1 102.1(5) . . ?
C5 C9 H1 139.3(5) . 7_585 ?
C5 C9 C9 58.6(3) . 7_585 ?
C5 C9 H9A 109.7 . . ?
C5 C9 H9B 111.2 . . ?
C1 C9 H5 139.7(5) . 7_585 ?
C1 C9 H1 39.017(11) . 7_585 ?
C1 C9 C9 58.6(3) . 7_585 ?
C1 C9 H9A 109.4 . . ?
C1 C9 H9B 114.7 . . ?
H1 C9 H5 162.6 7_585 7_585 ?
C9 C9 H5 94.0(3) 7_585 7_585 ?
C9 C9 H1 94.4(3) 7_585 7_585 ?
C9 C9 H9A 156.1 7_585 . ?
C9 C9 H9B 94.4 7_585 . ?
H9A C9 H5 83.6 . 7_585 ?
H9A C9 H1 82.5 . 7_585 ?
H9A C9 H9B 109.5 . . ?
H9B C9 H5 94.7 . 7_585 ?
H9B C9 H1 99.8 . 7_585 ?
C7 N2 H2A 109.6 . . ?
C7 N2 H2B 109.6 . . ?
C7 N2 C4 110.3(5) . . ?
H2A N2 H2B 108.1 . . ?
C4 N2 H2A 109.6 . . ?
C4 N2 H2B 109.6 . . ?
N2 C4 H4A 111.7 . . ?
N2 C4 H4B 111.7 . . ?
H4A C4 H4B 109.5 . . ?
C6 C4 N2 100.4(5) . . ?
C6 C4 H4A 111.7 . . ?
C6 C4 H4B 111.7 . . ?
C4 C6 H6A 107.8 . . ?
C4 C6 H6B 107.8 . . ?
C4 C6 C10 118.0(6) . . ?
H6A C6 H6B 107.1 . . ?
C10 C6 H6A 107.8 . . ?
C10 C6 H6B 107.8 . . ?
C7 C10 H10A 111.8 . . ?
C7 C10 H10B 111.8 . . ?
C6 C10 C7 99.7(5) . . ?
C6 C10 H10A 111.8 . . ?
C6 C10 H10B 111.8 . . ?
H10A C10 H10B 109.6 . . ?

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
C8 N10 C1 C9 31.7(3) . . . . ?
C8 N10 C1 C9 -31.7(3) . . . 7_585 ?
C8 C5 C9 C1 53.0(5) . . . . ?
C8 C5 C9 C9 93.8(3) . . . 7_585 ?
N10 C8 C5 C9 31.6(3) . . . 7_585 ?
N10 C8 C5 C9 -31.6(3) . . . . ?
N10 C1 C9 C5 -53.8(5) . . . . ?
N10 C1 C9 C9 -94.7(3) . . . 7_585 ?
C5 C8 N10 C1 0.000(0) . . . . ?
C7 N2 C4 C6 0.000(1) . . . . ?
C9 C5 C9 C1 -40.9(6) 7_585 . . . ?
C9 C1 C9 C5 40.9(6) 7_585 . . . ?
N2 C7 C10 C6 0.000(1) . . . . ?
N2 C4 C6 C10 0.000(1) . . . . ?
C4 C6 C10 C7 0.000(1) . . . . ?
C10 C7 N2 C4 0.000(1) . . . . ?

_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 3.072
_oxdiff_exptl_absorpt_empirical_full_min 0.550
# start Validation Reply Form
_vrf_PLAT242_PBC                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       Bi01 Check 
RESPONSE: Some disorder in molecule.
;
_vrf_PLAT351_PBC                 
;
PROBLEM: Long   C-H (X0.96,N1.08A)  C9       - H1_e     .       1.23 Ang.  
RESPONSE: Disorder present in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_R3PBKC-302K
_database_code_depnum_ccdc_archive 'CCDC 2412867'
loop_
_audit_author_name
_audit_author_address
'Meiling Ren'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H40 Bi2 Cl12 K2 N4 O4'
_chemical_formula_sum            'C16 H40 Bi2 Cl12 K2 N4 O4'
_chemical_formula_weight         1274.08
_chemical_absolute_configuration ad
_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'
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'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.6103(3)
_cell_length_b                   9.5297(4)
_cell_length_c                   13.3411(4)
_cell_angle_alpha                85.529(3)
_cell_angle_beta                 86.550(2)
_cell_angle_gamma                64.426(4)
_cell_volume                     984.00(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8055
_cell_measurement_temperature    302.43(10)
_cell_measurement_theta_max      30.8880
_cell_measurement_theta_min      2.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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    2.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14015
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.621
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.958
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.43(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  26.00   0.50    0.30    --   -5.92 -99.00 150.00   80
  2  ω    -17.00  22.00   0.50    0.30    --   -5.92 -99.00  90.00   78
  3  ω    -14.00  24.00   0.50    0.30    --   -5.92 -99.00 -90.00   76
  4  ω    -14.00  23.00   0.50    0.30    --   -5.92 -99.00 -30.00   74
  5  ω    -14.00  25.00   0.50    0.30    --    4.75 -99.00   0.00   78
  6  ω     -7.00  37.00   0.50    0.30    --    4.75 -99.00-120.00   88
  7  ω    -68.00  14.00   0.50    0.30    --    4.75 -55.00 -72.00  164
  8  ω     -6.00  21.00   0.50    0.30    --    4.75  55.00  70.00   54
  9  ω     25.00  77.00   0.50    0.30    --    4.75  55.00  70.00  104
;
_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      0.0658808000
_diffrn_orient_matrix_UB_12      -0.0392449000
_diffrn_orient_matrix_UB_13      0.0351534000
_diffrn_orient_matrix_UB_21      -0.0146051000
_diffrn_orient_matrix_UB_22      -0.0676735000
_diffrn_orient_matrix_UB_23      -0.0008080000
_diffrn_orient_matrix_UB_31      0.0615949000
_diffrn_orient_matrix_UB_32      -0.0266744000
_diffrn_orient_matrix_UB_33      -0.0401251000
_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         0.567
_reflns_Friedel_fraction_full    0.719
_reflns_Friedel_fraction_max     0.450
_reflns_number_gt                6676
_reflns_number_total             12514
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 
;
 Flack x determined using 2286 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.023
_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)+(0.0337P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O4-H4
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 K2-H4
 3.56058 with sigma of 0.02
 C13-H4
 1.910706 with sigma of 0.02
 K1-H1
 2.976325 with sigma of 0.02
 C10-H3
 1.915891 with sigma of 0.02
 K2-H3
 3.005643 with sigma of 0.02
 C2-H1
 1.912006 with sigma of 0.02
3. Rigid bond restraints
 N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C10 \\sim C9 \\sim N3 \\sim C12 \\sim C11: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C2 \\sim C3 \\sim C4 \\sim N1: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
5.a Riding coordinates:
 O4(H4), O2(H2A)
5.b Ternary CH refined with riding coordinates:
 C10(H10), C2(H2), C13(H13), C5(H5)
5.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), N3(H3A,H3B), C9(H9A,H9B), C11(H11A,H11B), C4(H4A,H4B), C3(H3C,
 H3D), N1(H1A,H1B), C1(H1C,H1D), N4(H4C,H4D), C16(H16A,H16B), C14(H14A,H14B),
 C15(H15A,H15B), C7(H7A,H7B), N2(H2B,H2C), C8(H8A,H8B), C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.06975(4) -0.79143(4) -0.25817(3) 0.03156(13) Uani 1 1 d . . . . .
Cl10 Cl -0.2116(4) -0.9148(4) -0.1193(2) 0.0486(8) Uani 1 1 d . . . . .
Cl2 Cl -0.9229(4) -0.1271(4) -0.8914(2) 0.0471(7) Uani 1 1 d . . . . .
Cl5 Cl -0.5923(4) -0.2484(4) -0.6558(2) 0.0455(7) Uani 1 1 d . . . . .
Cl7 Cl -0.3527(4) -0.6989(4) -0.3683(2) 0.0512(8) Uani 1 1 d . . . . .
Bi2 Bi -0.74704(4) -0.38099(4) -0.75666(3) 0.03126(13) Uani 1 1 d . . . . .
Cl1 Cl -0.4579(5) -0.4779(4) -0.8800(2) 0.0556(9) Uani 1 1 d . . . . .
Cl3 Cl -0.9335(5) -0.5124(4) -0.8496(2) 0.0521(8) Uani 1 1 d . . . . .
Cl4 Cl -1.0070(4) -0.2906(4) -0.6224(2) 0.0486(8) Uani 1 1 d . . . . .
Cl9 Cl 0.0785(6) -0.6492(5) -0.3973(2) 0.0640(11) Uani 1 1 d . . . . .
Cl8 Cl 0.0728(5) -1.0717(4) -0.3480(3) 0.0566(9) Uani 1 1 d . . . . .
O3 O -1.1808(12) 0.2423(13) -0.7573(7) 0.059(3) Uani 1 1 d D . . . .
H3 H -1.288(2) 0.289(18) -0.770(2) 0.088 Uiso 1 1 d D U . . .
C12 C -0.9811(17) 0.3393(16) -0.6308(10) 0.0481(15) Uani 1 1 d . U . . .
H12A H -0.972167 0.396641 -0.692521 0.058 Uiso 1 1 calc R U . . .
H12B H -0.941579 0.375811 -0.576127 0.058 Uiso 1 1 calc R U . . .
N3 N -0.8761(15) 0.1729(14) -0.6399(9) 0.0502(15) Uani 1 1 d . U . . .
H3A H -0.796344 0.135648 -0.593165 0.060 Uiso 1 1 calc R U . . .
H3B H -0.823730 0.154929 -0.700235 0.060 Uiso 1 1 calc R U . . .
C9 C -0.9983(17) 0.0974(17) -0.6254(10) 0.0503(15) Uani 1 1 d . U . . .
H9A H -0.968392 0.014258 -0.670738 0.060 Uiso 1 1 calc R U . . .
H9B H -0.998028 0.055698 -0.556683 0.060 Uiso 1 1 calc R U . . .
C10 C -1.1645(18) 0.2249(17) -0.6488(10) 0.0495(15) Uani 1 1 d D U . . .
H10 H -1.258171 0.204257 -0.616133 0.059 Uiso 1 1 calc R U . . .
C11 C -1.1624(17) 0.3647(17) -0.6108(10) 0.0494(15) Uani 1 1 d . U . . .
H11A H -1.191979 0.371750 -0.539478 0.059 Uiso 1 1 calc R U . . .
H11B H -1.241541 0.458571 -0.646760 0.059 Uiso 1 1 calc R U . . .
C4 C -0.8379(17) -0.2429(16) -0.1199(10) 0.0489(16) Uani 1 1 d . U . . .
H4A H -0.868083 -0.178606 -0.062500 0.059 Uiso 1 1 calc R U . . .
H4B H -0.873799 -0.175410 -0.180542 0.059 Uiso 1 1 calc R U . . .
O1 O -0.7939(16) -0.4783(15) -0.2608(7) 0.071(3) Uani 1 1 d D . . . .
H1 H -0.858(19) -0.52(2) -0.2840(17) 0.106 Uiso 1 1 d D U . . .
C3 C -0.9215(17) -0.3495(16) -0.1099(10) 0.0483(16) Uani 1 1 d . U . . .
H3C H -1.027704 -0.306024 -0.146512 0.058 Uiso 1 1 calc R U . . .
H3D H -0.947725 -0.367990 -0.039792 0.058 Uiso 1 1 calc R U . . .
C2 C -0.7953(17) -0.4973(16) -0.1533(9) 0.0478(17) Uani 1 1 d D U . . .
H2 H -0.816187 -0.587375 -0.128421 0.057 Uiso 1 1 calc R U . . .
N1 N -0.6449(15) -0.3453(13) -0.1250(9) 0.0516(17) Uani 1 1 d . U . . .
H1A H -0.598786 -0.325164 -0.182612 0.062 Uiso 1 1 calc R U . . .
H1B H -0.593629 -0.328475 -0.074285 0.062 Uiso 1 1 calc R U . . .
Cl6 Cl -0.6093(4) -0.6306(4) -0.6345(2) 0.0444(7) Uani 1 1 d . . . . .
C1 C -0.6238(19) -0.5074(18) -0.1180(12) 0.061(4) Uani 1 1 d . . . . .
H1C H -0.602729 -0.551288 -0.049410 0.073 Uiso 1 1 calc R U . . .
H1D H -0.528636 -0.571469 -0.161142 0.073 Uiso 1 1 calc R U . . .
N4 N -0.364(2) -0.018(2) -0.7764(11) 0.089(5) Uani 1 1 d . . . . .
H4C H -0.269408 -0.014150 -0.756329 0.107 Uiso 1 1 calc R U . . .
H4D H -0.437580 -0.003298 -0.724157 0.107 Uiso 1 1 calc R U . . .
Cl12 Cl 0.2175(4) -0.9087(4) -0.1438(2) 0.0429(7) Uani 1 1 d . . . . .
Cl11 Cl -0.1905(4) -0.5328(4) -0.1572(2) 0.0465(7) Uani 1 1 d . . . . .
K1 K -0.6870(5) -0.3935(4) -0.4447(2) 0.0620(9) Uani 1 1 d D . . . .
C16 C -0.3218(16) -0.1689(15) -0.8193(10) 0.046(3) Uani 1 1 d . . . . .
H16A H -0.199137 -0.234906 -0.815697 0.056 Uiso 1 1 calc R U . . .
H16B H -0.383020 -0.222013 -0.781989 0.056 Uiso 1 1 calc R U . . .
C13 C -0.5133(16) 0.0246(17) -0.9271(10) 0.049(3) Uani 1 1 d D . . . .
H13 H -0.534065 0.072100 -0.995690 0.059 Uiso 1 1 calc R U . . .
C14 C -0.447(2) 0.1066(16) -0.8629(11) 0.055(3) Uani 1 1 d . . . . .
H14A H -0.539720 0.199855 -0.837769 0.066 Uiso 1 1 calc R U . . .
H14B H -0.362391 0.134335 -0.899333 0.066 Uiso 1 1 calc R U . . .
C15 C -0.374(2) -0.1365(18) -0.9244(13) 0.069(5) Uani 1 1 d . . . . .
H15A H -0.415726 -0.209534 -0.944028 0.083 Uiso 1 1 calc R U . . .
H15B H -0.278069 -0.142731 -0.969002 0.083 Uiso 1 1 calc R U . . .
K2 K -1.0439(5) 0.2442(4) -0.9474(2) 0.0597(8) Uani 1 1 d D . . . .
O4 O -0.6533(14) 0.0175(17) -0.8838(9) 0.091(4) Uani 1 1 d D . . . .
H4 H -0.716584 -0.027764 -0.894495 0.136 Uiso 1 1 d DR U . . .
O2 O -0.4173(16) -0.3118(13) -0.3671(10) 0.080(3) Uani 1 1 d . . . . .
H2A H -0.392146 -0.404743 -0.355651 0.120 Uiso 1 1 d R U . . .
C7 C -0.4821(19) 0.0265(16) -0.3218(10) 0.050(3) Uani 1 1 d . U . . .
H7A H -0.582899 0.051228 -0.277557 0.059 Uiso 1 1 calc R U . . .
H7B H -0.442118 0.106834 -0.318475 0.059 Uiso 1 1 calc R U . . .
C5 C -0.317(2) -0.2266(19) -0.3786(13) 0.065(4) Uani 1 1 d . U . . .
H5 H -0.194540 -0.297200 -0.386350 0.078 Uiso 1 1 calc R U . . .
N2 N -0.524(2) 0.019(2) -0.4234(14) 0.105(6) Uani 1 1 d . U . . .
H2B H -0.542967 0.107509 -0.458916 0.126 Uiso 1 1 calc R U . . .
H2C H -0.618495 0.002566 -0.423989 0.126 Uiso 1 1 calc R U . . .
C8 C -0.374(2) -0.113(2) -0.4657(12) 0.073(5) Uani 1 1 d . U . . .
H8A H -0.406309 -0.155094 -0.520388 0.088 Uiso 1 1 calc R U . . .
H8B H -0.284088 -0.081562 -0.489688 0.088 Uiso 1 1 calc R U . . .
C6 C -0.347(2) -0.125(2) -0.2910(11) 0.067(4) Uani 1 1 d . U . . .
H6A H -0.382985 -0.169224 -0.231087 0.080 Uiso 1 1 calc R U . . .
H6B H -0.242213 -0.116490 -0.277086 0.080 Uiso 1 1 calc R U . . .


_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 Cl10 2.633(3) . ?
Bi1 Cl7 2.692(3) . ?
Bi1 Cl9 2.780(3) . ?
Bi1 Cl8 2.751(3) . ?
Bi1 Cl12 2.738(3) . ?
Bi1 Cl11 2.666(3) . ?
Bi1 K2 4.214(3) 1_646 ?
Cl10 K2 3.531(5) 1_646 ?
Cl2 Bi2 2.804(3) . ?
Cl2 K2 3.265(5) . ?
Cl5 Bi2 2.668(3) . ?
Cl5 K1 3.255(4) . ?
Cl7 K1 3.233(5) . ?
Bi2 Cl1 2.742(3) . ?
Bi2 Cl3 2.811(3) . ?
Bi2 Cl4 2.656(3) . ?
Bi2 Cl6 2.629(3) . ?
Bi2 K1 4.211(3) . ?
Cl1 K2 3.516(5) 1_645 ?
Cl3 K2 3.242(5) 1_545 ?
Cl4 K1 3.502(5) . ?
Cl8 K1 3.188(5) 1_645 ?
O3 H3 0.854(12) . ?
O3 C10 1.452(16) . ?
O3 K2 2.733(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N3 1.458(18) . ?
C12 C11 1.483(18) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C9 1.506(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.454(19) . ?
C10 H10 0.9800 . ?
C10 C11 1.47(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.472(18) . ?
C4 N1 1.522(17) . ?
O1 H1 0.853(12) . ?
O1 C2 1.432(16) . ?
O1 K1 2.754(11) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C2 1.494(18) . ?
C2 H2 0.9800 . ?
C2 C1 1.54(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.472(19) . ?
Cl6 K1 3.369(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 C16 1.48(2) . ?
N4 C14 1.55(2) . ?
Cl12 K2 3.333(4) 1_646 ?
Cl11 K2 3.336(5) 1_646 ?
K1 H1 2.97(2) . ?
K1 O2 3.008(12) . ?
K1 H2A 2.8244 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.47(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.49(2) . ?
C13 C15 1.48(2) . ?
C13 O4 1.331(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
K2 H3 2.99(2) . ?
K2 O4 3.238(12) . ?
K2 H4 2.9671 . ?
O4 H4 0.8515 . ?
O2 H2A 0.8200 . ?
O2 C5 1.41(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.44(2) . ?
C7 C6 1.46(2) . ?
C5 H5 0.9800 . ?
C5 C8 1.48(2) . ?
C5 C6 1.51(2) . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C8 1.48(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 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
Cl10 Bi1 Cl7 89.30(11) . . ?
Cl10 Bi1 Cl9 176.84(12) . . ?
Cl10 Bi1 Cl8 88.77(11) . . ?
Cl10 Bi1 Cl12 87.48(10) . . ?
Cl10 Bi1 Cl11 89.07(10) . . ?
Cl10 Bi1 K2 56.60(9) . 1_646 ?
Cl7 Bi1 Cl9 91.92(11) . . ?
Cl7 Bi1 Cl8 90.15(12) . . ?
Cl7 Bi1 Cl12 175.35(11) . . ?
Cl7 Bi1 K2 128.04(9) . 1_646 ?
Cl9 Bi1 K2 120.54(9) . 1_646 ?
Cl8 Bi1 Cl9 94.14(12) . . ?
Cl8 Bi1 K2 122.82(9) . 1_646 ?
Cl12 Bi1 Cl9 91.47(11) . . ?
Cl12 Bi1 Cl8 86.42(11) . . ?
Cl12 Bi1 K2 52.20(8) . 1_646 ?
Cl11 Bi1 Cl7 94.44(11) . . ?
Cl11 Bi1 Cl9 87.94(11) . . ?
Cl11 Bi1 Cl8 174.90(11) . . ?
Cl11 Bi1 Cl12 88.87(10) . . ?
Cl11 Bi1 K2 52.32(9) . 1_646 ?
Bi1 Cl10 K2 84.90(11) . 1_646 ?
Bi2 Cl2 K2 146.36(13) . . ?
Bi2 Cl5 K1 90.05(11) . . ?
Bi1 Cl7 K1 142.69(16) . . ?
Cl2 Bi2 Cl3 82.71(10) . . ?
Cl2 Bi2 K1 129.86(8) . . ?
Cl5 Bi2 Cl2 97.71(10) . . ?
Cl5 Bi2 Cl1 85.51(11) . . ?
Cl5 Bi2 Cl3 174.89(10) . . ?
Cl5 Bi2 K1 50.63(8) . . ?
Cl1 Bi2 Cl2 91.05(10) . . ?
Cl1 Bi2 Cl3 99.58(12) . . ?
Cl1 Bi2 K1 118.44(9) . . ?
Cl3 Bi2 K1 125.50(9) . . ?
Cl4 Bi2 Cl2 92.70(10) . . ?
Cl4 Bi2 Cl5 89.84(10) . . ?
Cl4 Bi2 Cl1 174.38(11) . . ?
Cl4 Bi2 Cl3 85.05(11) . . ?
Cl4 Bi2 K1 55.97(9) . . ?
Cl6 Bi2 Cl2 173.30(11) . . ?
Cl6 Bi2 Cl5 88.49(10) . . ?
Cl6 Bi2 Cl1 91.97(10) . . ?
Cl6 Bi2 Cl3 90.88(10) . . ?
Cl6 Bi2 Cl4 84.75(10) . . ?
Cl6 Bi2 K1 53.10(9) . . ?
Bi2 Cl1 K2 151.19(13) . 1_645 ?
Bi2 Cl3 K2 163.08(16) . 1_545 ?
Bi2 Cl4 K1 85.10(10) . . ?
Bi1 Cl8 K1 167.90(18) . 1_645 ?
C10 O3 H3 108(2) . . ?
C10 O3 K2 151.1(8) . . ?
K2 O3 H3 99.5(18) . . ?
H12A C12 H12B 108.4 . . ?
N3 C12 H12A 110.1 . . ?
N3 C12 H12B 110.1 . . ?
N3 C12 C11 108.2(12) . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
C12 N3 H3A 110.5 . . ?
C12 N3 H3B 110.5 . . ?
C12 N3 C9 106.0(10) . . ?
H3A N3 H3B 108.7 . . ?
C9 N3 H3A 110.5 . . ?
C9 N3 H3B 110.5 . . ?
N3 C9 H9A 111.1 . . ?
N3 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 N3 103.3(11) . . ?
C10 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
O3 C10 C9 108.3(12) . . ?
O3 C10 H10 110.6 . . ?
O3 C10 C11 110.4(12) . . ?
C9 C10 H10 110.6 . . ?
C9 C10 C11 106.1(12) . . ?
C11 C10 H10 110.6 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C10 C11 C12 102.6(12) . . ?
C10 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.2 . . ?
H4A C4 H4B 108.7 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
C3 C4 N1 106.3(11) . . ?
N1 C4 H4A 110.5 . . ?
N1 C4 H4B 110.5 . . ?
C2 O1 H1 109.7(19) . . ?
C2 O1 K1 154.1(8) . . ?
K1 O1 H1 96.2(17) . . ?
C4 C3 H3C 110.6 . . ?
C4 C3 H3D 110.6 . . ?
C4 C3 C2 105.8(11) . . ?
H3C C3 H3D 108.7 . . ?
C2 C3 H3C 110.6 . . ?
C2 C3 H3D 110.6 . . ?
O1 C2 C3 109.7(12) . . ?
O1 C2 H2 112.4 . . ?
O1 C2 C1 107.7(12) . . ?
C3 C2 H2 112.4 . . ?
C3 C2 C1 101.5(11) . . ?
C1 C2 H2 112.4 . . ?
C4 N1 H1A 110.5 . . ?
C4 N1 H1B 110.5 . . ?
H1A N1 H1B 108.7 . . ?
C1 N1 C4 106.3(11) . . ?
C1 N1 H1A 110.5 . . ?
C1 N1 H1B 110.5 . . ?
Bi2 Cl6 K1 88.28(11) . . ?
C2 C1 H1C 110.8 . . ?
C2 C1 H1D 110.8 . . ?
N1 C1 C2 104.7(11) . . ?
N1 C1 H1C 110.8 . . ?
N1 C1 H1D 110.8 . . ?
H1C C1 H1D 108.9 . . ?
H4C N4 H4D 108.8 . . ?
C16 N4 H4C 110.7 . . ?
C16 N4 H4D 110.7 . . ?
C16 N4 C14 105.3(12) . . ?
C14 N4 H4C 110.7 . . ?
C14 N4 H4D 110.7 . . ?
Bi1 Cl12 K2 87.33(10) . 1_646 ?
Bi1 Cl11 K2 88.45(11) . 1_646 ?
Cl5 K1 Bi2 39.32(6) . . ?
Cl5 K1 Cl4 67.49(10) . . ?
Cl5 K1 H1 164.0(15) . . ?
Cl5 K1 Cl6 67.81(10) . . ?
Cl5 K1 H2A 91.0 . . ?
Cl7 K1 Cl5 109.67(13) . . ?
Cl7 K1 Bi2 111.90(10) . . ?
Cl7 K1 Cl4 138.54(14) . . ?
Cl7 K1 H1 81(3) . . ?
Cl7 K1 Cl6 77.97(11) . . ?
Cl7 K1 H2A 52.2 . . ?
Bi2 K1 H1 126.4(3) . . ?
Bi2 K1 H2A 124.5 . . ?
Cl4 K1 Bi2 38.94(6) . . ?
Cl4 K1 H1 96.5(17) . . ?
Cl4 K1 H2A 157.9 . . ?
Cl8 K1 Cl5 97.51(13) 1_465 . ?
Cl8 K1 Cl7 133.57(14) 1_465 . ?
Cl8 K1 Bi2 112.94(11) 1_465 . ?
Cl8 K1 Cl4 86.22(12) 1_465 . ?
Cl8 K1 H1 82(3) 1_465 . ?
Cl8 K1 Cl6 148.35(14) 1_465 . ?
Cl8 K1 H2A 91.7 1_465 . ?
O1 K1 Cl5 172.8(3) . . ?
O1 K1 Cl7 76.3(3) . . ?
O1 K1 Bi2 143.0(2) . . ?
O1 K1 Cl4 110.9(3) . . ?
O1 K1 Cl8 75.3(3) . 1_465 ?
O1 K1 H1 16.6(3) . . ?
O1 K1 Cl6 118.1(3) . . ?
O1 K1 O2 96.8(3) . . ?
O1 K1 H2A 89.7 . . ?
H1 K1 H2A 105.0 . . ?
Cl6 K1 Bi2 38.62(6) . . ?
Cl6 K1 Cl4 62.42(9) . . ?
Cl6 K1 H1 105(2) . . ?
Cl6 K1 H2A 115.5 . . ?
O2 K1 Cl5 82.3(3) . . ?
O2 K1 Cl7 67.8(2) . . ?
O2 K1 Bi2 120.0(3) . . ?
O2 K1 Cl4 144.7(3) . . ?
O2 K1 Cl8 79.9(3) . 1_465 ?
O2 K1 H1 113.2(7) . . ?
O2 K1 Cl6 123.0(3) . . ?
O2 K1 H2A 15.8 . . ?
N4 C16 H16A 110.2 . . ?
N4 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C15 C16 N4 107.4(12) . . ?
C15 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C14 C13 H13 112.0 . . ?
C15 C13 H13 112.0 . . ?
C15 C13 C14 102.9(12) . . ?
O4 C13 H13 112.0 . . ?
O4 C13 C14 110.1(13) . . ?
O4 C13 C15 107.4(13) . . ?
N4 C14 H14A 111.4 . . ?
N4 C14 H14B 111.4 . . ?
C13 C14 N4 102.0(12) . . ?
C13 C14 H14A 111.4 . . ?
C13 C14 H14B 111.4 . . ?
H14A C14 H14B 109.2 . . ?
C16 C15 C13 104.3(12) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C13 C15 H15A 110.9 . . ?
C13 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
Bi1 K2 H3 135.0(14) 1_464 . ?
Bi1 K2 H4 102.6 1_464 . ?
Cl10 K2 Bi1 38.50(6) 1_464 1_464 ?
Cl10 K2 H3 102(2) 1_464 . ?
Cl10 K2 H4 101.3 1_464 . ?
Cl2 K2 Bi1 94.53(9) . 1_464 ?
Cl2 K2 Cl10 69.68(10) . 1_464 ?
Cl2 K2 Cl1 121.37(13) . 1_465 ?
Cl2 K2 H3 85(3) . . ?
Cl2 K2 Cl12 79.27(11) . 1_464 ?
Cl2 K2 Cl11 132.64(13) . 1_464 ?
Cl2 K2 H4 43.8 . . ?
Cl1 K2 Bi1 103.92(10) 1_465 1_464 ?
Cl1 K2 Cl10 91.90(12) 1_465 1_464 ?
Cl1 K2 H3 44.0(18) 1_465 . ?
Cl1 K2 H4 150.7 1_465 . ?
Cl3 K2 Bi1 124.87(11) 1_565 1_464 ?
Cl3 K2 Cl10 160.02(14) 1_565 1_464 ?
Cl3 K2 Cl2 129.64(14) 1_565 . ?
Cl3 K2 Cl1 81.68(13) 1_565 1_465 ?
Cl3 K2 H3 87(3) 1_565 . ?
Cl3 K2 Cl12 109.46(13) 1_565 1_464 ?
Cl3 K2 Cl11 94.57(12) 1_565 1_464 ?
Cl3 K2 H4 93.2 1_565 . ?
O3 K2 Bi1 149.0(2) . 1_464 ?
O3 K2 Cl10 112.3(3) . 1_464 ?
O3 K2 Cl2 77.5(3) . . ?
O3 K2 Cl1 58.5(2) . 1_465 ?
O3 K2 Cl3 80.5(3) . 1_565 ?
O3 K2 H3 16.3(3) . . ?
O3 K2 Cl12 155.7(3) . 1_464 ?
O3 K2 Cl11 133.6(2) . 1_464 ?
O3 K2 O4 94.4(3) . . ?
O3 K2 H4 92.3 . . ?
H3 K2 H4 107.2 . . ?
Cl12 K2 Bi1 40.47(6) 1_464 1_464 ?
Cl12 K2 Cl10 65.44(9) 1_464 1_464 ?
Cl12 K2 Cl1 143.15(13) 1_464 1_465 ?
Cl12 K2 H3 162(3) 1_464 . ?
Cl12 K2 Cl11 69.13(9) 1_464 1_464 ?
Cl12 K2 H4 65.6 1_464 . ?
Cl11 K2 Bi1 39.24(6) 1_464 1_464 ?
Cl11 K2 Cl10 65.46(10) 1_464 1_464 ?
Cl11 K2 Cl1 75.16(10) 1_464 1_465 ?
Cl11 K2 H3 118.4(12) 1_464 . ?
Cl11 K2 H4 134.1 1_464 . ?
O4 K2 Bi1 107.0(2) . 1_464 ?
O4 K2 Cl10 113.9(3) . 1_464 ?
O4 K2 Cl2 58.5(2) . . ?
O4 K2 Cl1 149.0(3) . 1_465 ?
O4 K2 Cl3 78.9(3) . 1_565 ?
O4 K2 H3 110.5(8) . . ?
O4 K2 Cl12 67.0(2) . 1_464 ?
O4 K2 Cl11 130.2(2) . 1_464 ?
O4 K2 H4 15.0 . . ?
C13 O4 K2 124.5(9) . . ?
C13 O4 H4 136.1 . . ?
K2 O4 H4 64.2 . . ?
K1 O2 H2A 69.3 . . ?
C5 O2 K1 149.7(10) . . ?
C5 O2 H2A 132.6 . . ?
H7A C7 H7B 108.5 . . ?
N2 C7 H7A 110.2 . . ?
N2 C7 H7B 110.2 . . ?
N2 C7 C6 107.7(13) . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
O2 C5 H5 110.5 . . ?
O2 C5 C8 110.4(15) . . ?
O2 C5 C6 111.3(14) . . ?
C8 C5 H5 110.5 . . ?
C8 C5 C6 103.4(14) . . ?
C6 C5 H5 110.5 . . ?
C7 N2 H2B 110.6 . . ?
C7 N2 H2C 110.6 . . ?
C7 N2 C8 105.8(14) . . ?
H2B N2 H2C 108.7 . . ?
C8 N2 H2B 110.6 . . ?
C8 N2 H2C 110.6 . . ?
C5 C8 N2 102.6(14) . . ?
C5 C8 H8A 111.3 . . ?
C5 C8 H8B 111.3 . . ?
N2 C8 H8A 111.3 . . ?
N2 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
C7 C6 C5 105.6(13) . . ?
C7 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
C5 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 Cl1 0.854(12) 2.49(10) 3.127(10) 133(11) 1_465 yes
C12 H12A Cl3 0.97 2.27 3.225(14) 169.4 1_565 yes
C12 H12B Cl9 0.97 2.39 3.205(14) 141.6 1_465 yes
N3 H3B O4 0.89 2.88 3.743(17) 164.9 . yes
C11 H11A Cl7 0.97 2.79 3.665(14) 150.9 1_465 yes
C4 H4A Cl2 0.97 2.35 3.256(14) 155.4 1_556 yes
C4 H4B Cl8 0.97 2.36 3.307(14) 165.5 1_465 yes
O1 H1 Cl9 0.853(12) 2.28(6) 3.070(10) 153(11) 1_455 yes
C3 H3D Cl3 0.97 2.77 3.707(14) 161.5 1_556 yes
N1 H1A O2 0.89 2.86 3.741(18) 171.0 . yes
N1 H1B Cl1 0.89 2.91 3.619(12) 138.0 1_556 yes
C16 H16A Cl3 0.97 2.70 3.557(13) 148.1 1_655 yes
C16 H16B Cl5 0.97 2.47 3.378(12) 155.6 . yes
C15 H15A Cl1 0.97 2.80 3.625(16) 143.8 . yes
C7 H7A Cl12 0.97 2.34 3.290(13) 167.7 1_465 yes
C7 H7B Cl7 0.97 2.33 3.264(14) 160.8 1_565 yes

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
O3 C10 C11 C12 -81.0(13) . . . . ?
C12 N3 C9 C10 21.7(13) . . . . ?
N3 C12 C11 C10 -21.9(14) . . . . ?
N3 C9 C10 O3 82.4(13) . . . . ?
N3 C9 C10 C11 -36.2(14) . . . . ?
C9 C10 C11 C12 36.2(14) . . . . ?
C11 C12 N3 C9 0.3(14) . . . . ?
C4 C3 C2 O1 -76.0(13) . . . . ?
C4 C3 C2 C1 37.7(14) . . . . ?
C4 N1 C1 C2 23.1(14) . . . . ?
O1 C2 C1 N1 77.9(13) . . . . ?
C3 C4 N1 C1 0.2(14) . . . . ?
C3 C2 C1 N1 -37.3(14) . . . . ?
N1 C4 C3 C2 -24.2(14) . . . . ?
N4 C16 C15 C13 -25.8(16) . . . . ?
K1 O1 C2 C3 86(2) . . . . ?
K1 O1 C2 C1 -23(3) . . . . ?
K1 O2 C5 C8 7(3) . . . . ?
K1 O2 C5 C6 121.5(18) . . . . ?
C16 N4 C14 C13 24.3(15) . . . . ?
C14 N4 C16 C15 0.7(17) . . . . ?
C14 C13 C15 C16 41.5(14) . . . . ?
C14 C13 O4 K2 101.3(12) . . . . ?
C15 C13 C14 N4 -39.9(14) . . . . ?
C15 C13 O4 K2 -147.4(10) . . . . ?
K2 O3 C10 C9 -40(2) . . . . ?
K2 O3 C10 C11 76(2) . . . . ?
O4 C13 C14 N4 74.3(15) . . . . ?
O4 C13 C15 C16 -74.7(14) . . . . ?
O2 C5 C8 N2 81.9(17) . . . . ?
O2 C5 C6 C7 -93.3(15) . . . . ?
C7 N2 C8 C5 36.5(19) . . . . ?
N2 C7 C6 C5 -2.7(19) . . . . ?
C8 C5 C6 C7 25.2(18) . . . . ?
C6 C7 N2 C8 -20.9(19) . . . . ?
C6 C5 C8 N2 -37.2(18) . . . . ?

_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 2.592
_oxdiff_exptl_absorpt_empirical_full_min 0.588
####################################################################### 
# 
# 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_R3PBKC-353K
_database_code_depnum_ccdc_archive 'CCDC 2412868'
loop_
_audit_author_name
_audit_author_address
'Meiling Ren'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H40 Bi2 Cl12 K2 N4 O4'
_chemical_formula_sum            'C16 H38 Bi2 Cl12 K2 N4 O4'
_chemical_formula_weight         1274.08
_chemical_absolute_configuration ad
_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'
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'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.6922(2)
_cell_length_b                   9.3395(3)
_cell_length_c                   13.4833(3)
_cell_angle_alpha                86.838(2)
_cell_angle_beta                 87.464(2)
_cell_angle_gamma                65.957(3)
_cell_volume                     997.81(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6682
_cell_measurement_temperature    352.98(10)
_cell_measurement_theta_max      31.0210
_cell_measurement_theta_min      2.3730
_shelx_estimated_absorpt_T_max   0.439
_shelx_estimated_absorpt_T_min   0.156
_exptl_absorpt_coefficient_mu    9.847
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.3
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14441
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.617
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.941
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      352.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  25.00   0.50    0.46    --   -5.92 -99.00 150.00   86
  2  ω    -16.00  14.00   0.50    0.46    --   -5.92 -99.00 120.00   60
  3  ω    -18.00  10.00   0.50    0.46    --   -5.92 -99.00 -30.00   56
  4  ω    -78.00 -35.00   0.50    0.46    --   -5.92 -54.00 -76.00   86
  5  ω    -29.00   8.00   0.50    0.46    --   -5.92 -54.00 -76.00   74
  6  ω    -16.00  27.00   0.50    0.46    --   -5.92 -99.00 -90.00   86
  7  ω    -16.00  34.00   0.50    0.46    --    4.75 -99.00  90.00  100
  8  ω    -11.00  37.00   0.50    0.46    --    4.75 -99.00 -60.00   96
  9  ω    -17.00  67.00   0.50    0.46    --   -5.92  54.00  67.00  168
;
_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      0.0652889000
_diffrn_orient_matrix_UB_12      -0.0371827000
_diffrn_orient_matrix_UB_13      0.0344296000
_diffrn_orient_matrix_UB_21      -0.0112797000
_diffrn_orient_matrix_UB_22      -0.0707618000
_diffrn_orient_matrix_UB_23      -0.0025227000
_diffrn_orient_matrix_UB_31      0.0599912000
_diffrn_orient_matrix_UB_32      -0.0231838000
_diffrn_orient_matrix_UB_33      -0.0398200000
_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         0.553
_reflns_Friedel_fraction_full    0.696
_reflns_Friedel_fraction_max     0.439
_reflns_number_gt                6703
_reflns_number_total             12670
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 2277 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7815
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      0.984
_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          0.0736
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N3-C6 = C6-C5 = C8-C5 = C8-C7 = O2-C5 = O3-C9 = C9-C10 = C9-C12 = N3-C7 = N2-
 C10 = N2-C11 = C12-C11 = C2-C1 = N1-C2 = N1-C3 = C4-C3 = C4-C1 = N4-C15 = C16-
 C15 = C16-C13 = C14-C13 = N4-C14 = O4-C13 = O1-C1
 1.54 with sigma of 0.002
3.a Riding coordinates:
 C5(H5), O3(H3)
3.b Ternary CH refined with riding coordinates:
 C9(H9), C1(H1C), C13(H13)
3.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C7(H7A,H7B), C6(H6A,H6B), C8(H8A,H8B), N2(H2A,H2B), C12(H12A,
 H12B), C10(H10A,H10B), C11(H11A,H11B), N1(H1A,H1B), C3(H3C,H3D), C4(H4A,H4B),
 C2(H2C,H2D), C15(H15A,H15B), N4(H4C,H4D), C16(H16A,H16B), C14(H14A,H14B)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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 0.27591(5) 0.31809(5) 0.75720(3) 0.04220(12) Uani 1 1 d . . . . .
Cl6 Cl 0.5699(4) 0.2370(4) 0.6426(2) 0.0705(8) Uani 1 1 d . . . . .
Cl4 Cl 0.1121(5) 0.1589(4) 0.6559(2) 0.0729(9) Uani 1 1 d . . . . .
Cl5 Cl 0.1171(5) 0.5802(4) 0.6307(2) 0.0749(9) Uani 1 1 d . . . . .
Bi2 Bi -0.04221(5) -0.08421(5) 1.25233(3) 0.04270(13) Uani 1 1 d . . . . .
Cl10 Cl -0.1647(4) 0.1773(4) 1.3555(2) 0.0632(7) Uani 1 1 d . . . . .
K1 K 0.3309(4) 0.2985(4) 1.0727(2) 0.0795(9) Uani 1 1 d . . . . .
K2 K -0.0854(6) -0.0513(4) 0.5661(3) 0.0950(12) Uani 1 1 d . . . . .
Cl12 Cl -0.3259(4) 0.0025(4) 1.1420(2) 0.0645(7) Uani 1 1 d . . . . .
Cl11 Cl -0.1800(4) -0.2145(4) 1.3859(2) 0.0647(7) Uani 1 1 d . . . . .
Cl2 Cl 0.4069(4) 0.0649(4) 0.8752(2) 0.0630(7) Uani 1 1 d . . . . .
Cl1 Cl 0.4098(4) 0.4564(4) 0.8684(2) 0.0703(8) Uani 1 1 d . . . . .
Cl7 Cl 0.1021(5) 0.0619(5) 1.1142(2) 0.0821(11) Uani 1 1 d . . . . .
Cl8 Cl 0.2311(4) -0.1877(4) 1.3673(2) 0.0640(7) Uani 1 1 d . . . . .
Cl9 Cl 0.1064(5) -0.3709(4) 1.1668(3) 0.0829(10) Uani 1 1 d . . . . .
N3 N 0.2000(11) 0.4663(11) 1.3979(8) 0.071(3) Uani 1 1 d D . . . .
H3A H 0.175086 0.525019 1.450896 0.085 Uiso 1 1 calc R U . . .
H3B H 0.166152 0.529580 1.344063 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2415(12) 0.1968(13) 1.3698(6) 0.074(4) Uani 1 1 d D . . . .
H5 H 0.223140 0.111890 1.405558 0.089 Uiso 1 1 d R U . . .
C7 C 0.3913(11) 0.3680(12) 1.3905(11) 0.077(4) Uani 1 1 d D . . . .
H7A H 0.448355 0.390489 1.443830 0.092 Uiso 1 1 calc R U . . .
H7B H 0.437371 0.389413 1.327378 0.092 Uiso 1 1 calc R U . . .
C6 C 0.1103(15) 0.3540(12) 1.4065(12) 0.078(4) Uani 1 1 d D . . . .
H6A H 0.011417 0.392614 1.365575 0.094 Uiso 1 1 calc R U . . .
H6B H 0.075957 0.342373 1.474876 0.094 Uiso 1 1 calc R U . . .
C8 C 0.4107(14) 0.1964(13) 1.3994(13) 0.087(5) Uani 1 1 d D . . . .
H8A H 0.500924 0.132010 1.355472 0.104 Uiso 1 1 calc R U . . .
H8B H 0.436738 0.154838 1.466992 0.104 Uiso 1 1 calc R U . . .
Cl3 Cl 0.0096(4) 0.4046(4) 0.8795(3) 0.0675(8) Uani 1 1 d . . . . .
N2 N 0.0398(10) 0.0419(10) 0.8803(7) 0.060(2) Uani 1 1 d D . . . .
H2A H 0.077909 0.076035 0.930109 0.072 Uiso 1 1 calc R U . . .
H2B H 0.056878 0.088081 0.823873 0.072 Uiso 1 1 calc R U . . .
C12 C 0.0006(13) -0.2038(14) 0.9054(11) 0.079(4) Uani 1 1 d D . . . .
H12A H 0.020705 -0.296977 0.869266 0.094 Uiso 1 1 calc R U . . .
H12B H 0.003893 -0.230405 0.976112 0.094 Uiso 1 1 calc R U . . .
C10 C -0.1491(10) 0.0809(13) 0.8965(11) 0.078(4) Uani 1 1 d D . . . .
H10A H -0.185051 0.113746 0.963743 0.094 Uiso 1 1 calc R U . . .
H10B H -0.215525 0.164502 0.850346 0.094 Uiso 1 1 calc R U . . .
C11 C 0.1324(13) -0.1375(10) 0.8755(11) 0.074(4) Uani 1 1 d D . . . .
H11A H 0.225345 -0.177266 0.920972 0.088 Uiso 1 1 calc R U . . .
H11B H 0.176383 -0.166743 0.808789 0.088 Uiso 1 1 calc R U . . .
C9 C -0.1698(15) -0.0713(13) 0.8781(7) 0.088(5) Uani 1 1 d D . . . .
H9 H -0.267064 -0.080075 0.913071 0.106 Uiso 1 1 calc R U . . .
O3 O -0.1735(16) -0.0750(18) 0.7644(7) 0.115(4) Uani 1 1 d D . . . .
H3 H -0.129861 -0.016013 0.743180 0.173 Uiso 1 1 d R U . . .
O1 O 0.5998(14) 0.3861(13) 1.1439(10) 0.103(4) Uani 1 1 d D . . . .
H1 H 0.501443 0.450121 1.141829 0.155 Uiso 1 1 calc R U . . .
N1 N 0.5320(17) 0.7353(15) 1.1863(9) 0.110(5) Uani 1 1 d D . . . .
H1A H 0.438897 0.755485 1.223498 0.132 Uiso 1 1 calc R U . . .
H1B H 0.564129 0.813624 1.191512 0.132 Uiso 1 1 calc R U . . .
C1 C 0.7172(17) 0.4728(14) 1.1345(9) 0.093(5) Uani 1 1 d D . . . .
H1C H 0.836762 0.401695 1.130851 0.111 Uiso 1 1 calc R U . . .
C3 C 0.4960(18) 0.7225(19) 1.0773(11) 0.114(7) Uani 1 1 d D . . . .
H3C H 0.476763 0.818992 1.038987 0.137 Uiso 1 1 calc R U . . .
H3D H 0.399639 0.696282 1.071936 0.137 Uiso 1 1 calc R U . . .
C4 C 0.660(2) 0.5878(17) 1.0439(9) 0.102(6) Uani 1 1 d D . . . .
H4A H 0.640650 0.536664 0.988094 0.123 Uiso 1 1 calc R U . . .
H4B H 0.745241 0.626971 1.024352 0.123 Uiso 1 1 calc R U . . .
C2 C 0.672(2) 0.5801(15) 1.2233(10) 0.116(7) Uani 1 1 d D . . . .
H2C H 0.769309 0.596889 1.242924 0.139 Uiso 1 1 calc R U . . .
H2D H 0.632146 0.534489 1.279689 0.139 Uiso 1 1 calc R U . . .
O4 O -0.388(2) -0.1297(17) 0.6217(13) 0.139(5) Uani 1 1 d D . . . .
H4 H -0.456875 -0.038393 0.614983 0.209 Uiso 1 1 calc R U . . .
C15 C -0.289(2) -0.459(2) 0.5641(10) 0.104(5) Uani 1 1 d D . . . .
H15A H -0.281146 -0.549466 0.528246 0.125 Uiso 1 1 calc R U . . .
H15B H -0.207405 -0.420838 0.537107 0.125 Uiso 1 1 calc R U . . .
N4 N -0.272(2) -0.4952(17) 0.6767(10) 0.117(5) Uani 1 1 d D . . . .
H4C H -0.164037 -0.543035 0.691592 0.141 Uiso 1 1 calc R U . . .
H4D H -0.322255 -0.559147 0.695438 0.141 Uiso 1 1 calc R U . . .
C16 C -0.469(2) -0.330(2) 0.5650(13) 0.123(7) Uani 1 1 d D . . . .
H16A H -0.489062 -0.264266 0.504611 0.148 Uiso 1 1 calc R U . . .
H16B H -0.551855 -0.375546 0.570622 0.148 Uiso 1 1 calc R U . . .
C13 C -0.4808(19) -0.2340(18) 0.6562(12) 0.125(8) Uani 1 1 d D . . . .
H13 H -0.595323 -0.176985 0.682772 0.150 Uiso 1 1 calc R U . . .
C14 C -0.355(3) -0.3419(17) 0.7328(11) 0.124(8) Uani 1 1 d D . . . .
H14A H -0.411785 -0.356401 0.793523 0.149 Uiso 1 1 calc R U . . .
H14B H -0.272668 -0.301312 0.748423 0.149 Uiso 1 1 calc R U . . .
O2 O 0.239(2) 0.2195(17) 1.2560(6) 0.117(5) Uani 1 1 d D . . . .
H2 H 0.214961 0.312160 1.240622 0.175 Uiso 1 1 calc R U . . .


_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 Cl6 2.773(3) . ?
Bi1 Cl4 2.868(3) . ?
Bi1 Cl5 2.793(3) . ?
Bi1 Cl2 2.641(3) . ?
Bi1 Cl1 2.620(3) . ?
Bi1 Cl3 2.649(3) . ?
Cl6 K2 3.279(5) 1_655 ?
Cl4 K2 3.386(5) . ?
Cl5 K2 3.251(5) 1_565 ?
Bi2 Cl10 2.675(3) . ?
Bi2 K2 4.248(3) 1_556 ?
Bi2 Cl12 2.741(3) . ?
Bi2 Cl11 2.629(3) . ?
Bi2 Cl7 2.795(3) . ?
Bi2 Cl8 2.696(3) . ?
Bi2 Cl9 2.750(3) . ?
Cl10 K2 3.377(5) 1_556 ?
K1 Cl12 3.264(4) 1_655 ?
K1 Cl2 3.405(5) . ?
K1 Cl1 3.231(5) . ?
K1 Cl7 3.535(5) . ?
K1 Cl9 3.202(4) 1_565 ?
K1 Cl3 3.698(5) . ?
K1 O1 2.982(12) . ?
K1 O2 2.721(10) . ?
K2 Cl11 3.241(5) 1_554 ?
K2 Cl8 3.639(5) 1_554 ?
K2 O3 2.771(11) . ?
K2 H3 2.4208 . ?
K2 O4 3.061(18) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C7 1.539(3) . ?
N3 C6 1.539(3) . ?
C5 H5 0.9701 . ?
C5 C6 1.539(3) . ?
C5 C8 1.540(3) . ?
C5 O2 1.536(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.540(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C10 1.538(3) . ?
N2 C11 1.539(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.539(3) . ?
C12 C9 1.538(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.538(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9 0.9800 . ?
C9 O3 1.537(3) . ?
O3 H3 0.8199 . ?
O1 H1 0.8200 . ?
O1 C1 1.537(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C3 1.538(3) . ?
N1 C2 1.539(3) . ?
C1 H1C 0.9800 . ?
C1 C4 1.538(3) . ?
C1 C2 1.538(3) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.538(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
O4 H4 0.8200 . ?
O4 C13 1.538(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 N4 1.537(3) . ?
C15 C16 1.538(3) . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 C14 1.539(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C13 1.538(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.538(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O2 H2 0.8200 . ?

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
Cl6 Bi1 Cl4 100.02(11) . . ?
Cl6 Bi1 Cl5 90.07(10) . . ?
Cl5 Bi1 Cl4 88.43(11) . . ?
Cl2 Bi1 Cl6 92.61(10) . . ?
Cl2 Bi1 Cl4 87.88(10) . . ?
Cl2 Bi1 Cl5 175.77(11) . . ?
Cl2 Bi1 Cl3 86.24(10) . . ?
Cl1 Bi1 Cl6 85.40(11) . . ?
Cl1 Bi1 Cl4 173.48(10) . . ?
Cl1 Bi1 Cl5 95.24(12) . . ?
Cl1 Bi1 Cl2 88.25(11) . . ?
Cl1 Bi1 Cl3 89.16(11) . . ?
Cl3 Bi1 Cl6 174.47(11) . . ?
Cl3 Bi1 Cl4 85.35(11) . . ?
Cl3 Bi1 Cl5 91.40(11) . . ?
Bi1 Cl6 K2 145.71(15) . 1_655 ?
Bi1 Cl4 K2 172.38(13) . . ?
Bi1 Cl5 K2 157.56(14) . 1_565 ?
Cl10 Bi2 K2 52.64(9) . 1_556 ?
Cl10 Bi2 Cl12 93.83(10) . . ?
Cl10 Bi2 Cl7 89.37(11) . . ?
Cl10 Bi2 Cl8 87.96(10) . . ?
Cl10 Bi2 Cl9 172.90(10) . . ?
Cl12 Bi2 K2 120.00(9) . 1_556 ?
Cl12 Bi2 Cl7 91.88(11) . . ?
Cl12 Bi2 Cl9 92.38(11) . . ?
Cl11 Bi2 Cl10 88.91(10) . . ?
Cl11 Bi2 K2 49.69(9) . 1_556 ?
Cl11 Bi2 Cl12 88.57(10) . . ?
Cl11 Bi2 Cl7 178.25(11) . . ?
Cl11 Bi2 Cl8 87.38(10) . . ?
Cl11 Bi2 Cl9 87.82(12) . . ?
Cl7 Bi2 K2 128.76(9) . 1_556 ?
Cl8 Bi2 K2 58.21(10) . 1_556 ?
Cl8 Bi2 Cl12 175.54(11) . . ?
Cl8 Bi2 Cl7 92.23(11) . . ?
Cl8 Bi2 Cl9 85.60(11) . . ?
Cl9 Bi2 K2 120.91(9) . 1_556 ?
Cl9 Bi2 Cl7 93.86(13) . . ?
Bi2 Cl10 K2 88.34(11) . 1_556 ?
Cl12 K1 Cl2 79.19(10) 1_655 . ?
Cl12 K1 Cl7 89.77(13) 1_655 . ?
Cl12 K1 Cl3 139.42(12) 1_655 . ?
Cl2 K1 Cl7 72.11(10) . . ?
Cl2 K1 Cl3 61.03(8) . . ?
Cl1 K1 Cl12 108.96(13) . 1_655 ?
Cl1 K1 Cl2 66.94(9) . . ?
Cl1 K1 Cl7 129.95(12) . . ?
Cl1 K1 Cl3 64.10(9) . . ?
Cl7 K1 Cl3 71.59(10) . . ?
Cl9 K1 Cl12 133.29(14) 1_565 1_655 ?
Cl9 K1 Cl2 147.30(14) 1_565 . ?
Cl9 K1 Cl1 93.76(13) 1_565 . ?
Cl9 K1 Cl7 106.39(14) 1_565 . ?
Cl9 K1 Cl3 87.10(11) 1_565 . ?
O1 K1 Cl12 65.2(2) . 1_655 ?
O1 K1 Cl2 120.4(3) . . ?
O1 K1 Cl1 81.1(3) . . ?
O1 K1 Cl7 146.6(3) . . ?
O1 K1 Cl9 79.5(3) . 1_565 ?
O1 K1 Cl3 141.7(3) . . ?
O2 K1 Cl12 78.0(4) . 1_655 ?
O2 K1 Cl2 122.8(3) . . ?
O2 K1 Cl1 169.6(3) . . ?
O2 K1 Cl7 56.1(3) . . ?
O2 K1 Cl9 76.0(3) . 1_565 ?
O2 K1 Cl3 115.9(4) . . ?
O2 K1 O1 95.5(4) . . ?
Cl6 K2 Cl4 84.37(13) 1_455 . ?
Cl6 K2 Bi2 113.71(11) 1_455 1_554 ?
Cl6 K2 Cl10 81.87(11) 1_455 1_554 ?
Cl6 K2 Cl8 145.67(14) 1_455 1_554 ?
Cl6 K2 H3 62.0 1_455 . ?
Cl4 K2 Bi2 113.67(13) . 1_554 ?
Cl4 K2 Cl8 90.67(14) . 1_554 ?
Cl4 K2 H3 66.7 . . ?
Cl5 K2 Cl6 135.56(17) 1_545 1_455 ?
Cl5 K2 Cl4 109.39(15) 1_545 . ?
Cl5 K2 Bi2 99.34(10) 1_545 1_554 ?
Cl5 K2 Cl10 137.88(14) 1_545 1_554 ?
Cl5 K2 Cl8 77.98(11) 1_545 1_554 ?
Cl5 K2 H3 84.3 1_545 . ?
Bi2 K2 H3 175.7 1_554 . ?
Cl10 K2 Cl4 89.51(13) 1_554 . ?
Cl10 K2 Bi2 39.02(6) 1_554 1_554 ?
Cl10 K2 Cl8 64.10(10) 1_554 1_554 ?
Cl10 K2 H3 137.6 1_554 . ?
Cl11 K2 Cl6 108.39(15) 1_554 1_455 ?
Cl11 K2 Cl4 151.68(16) 1_554 . ?
Cl11 K2 Cl5 79.57(12) 1_554 1_545 ?
Cl11 K2 Bi2 38.21(6) 1_554 1_554 ?
Cl11 K2 Cl10 68.25(10) 1_554 1_554 ?
Cl11 K2 Cl8 64.33(9) 1_554 1_554 ?
Cl11 K2 H3 141.6 1_554 . ?
Cl8 K2 Bi2 39.03(5) 1_554 1_554 ?
Cl8 K2 H3 144.7 1_554 . ?
O3 K2 Cl6 64.7(3) . 1_455 ?
O3 K2 Cl4 82.9(3) . . ?
O3 K2 Cl5 75.1(3) . 1_545 ?
O3 K2 Bi2 163.4(3) . 1_554 ?
O3 K2 Cl10 146.2(3) . 1_554 ?
O3 K2 Cl11 125.3(3) . 1_554 ?
O3 K2 Cl8 148.3(3) . 1_554 ?
O3 K2 H3 16.5 . . ?
O3 K2 O4 60.4(4) . . ?
O4 K2 Cl6 63.1(3) . 1_455 ?
O4 K2 Cl4 138.2(3) . . ?
O4 K2 Cl5 81.4(3) . 1_545 ?
O4 K2 Bi2 103.6(4) . 1_554 ?
O4 K2 Cl10 109.5(4) . 1_554 ?
O4 K2 Cl11 68.5(3) . 1_554 ?
O4 K2 Cl8 131.1(3) . 1_554 ?
O4 K2 H3 74.7 . . ?
Bi2 Cl12 K1 144.16(14) . 1_455 ?
Bi2 Cl11 K2 92.10(12) . 1_556 ?
Bi1 Cl2 K1 89.41(11) . . ?
Bi1 Cl1 K1 93.64(12) . . ?
Bi2 Cl7 K1 147.39(12) . . ?
Bi2 Cl8 K2 82.77(10) . 1_556 ?
Bi2 Cl9 K1 171.58(19) . 1_545 ?
H3A N3 H3B 108.4 . . ?
C7 N3 H3A 110.0 . . ?
C7 N3 H3B 110.0 . . ?
C6 N3 H3A 110.0 . . ?
C6 N3 H3B 110.0 . . ?
C6 N3 C7 108.5(9) . . ?
C6 C5 H5 108.8 . . ?
C6 C5 C8 103.7(9) . . ?
C8 C5 H5 109.7 . . ?
O2 C5 H5 123.7 . . ?
O2 C5 C6 104.1(10) . . ?
O2 C5 C8 105.1(11) . . ?
N3 C7 H7A 110.8 . . ?
N3 C7 H7B 110.8 . . ?
N3 C7 C8 104.7(9) . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
N3 C6 C5 105.0(9) . . ?
N3 C6 H6A 110.7 . . ?
N3 C6 H6B 110.7 . . ?
C5 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C5 C8 C7 106.8(9) . . ?
C5 C8 H8A 110.4 . . ?
C5 C8 H8B 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
Bi1 Cl3 K1 83.23(10) . . ?
H2A N2 H2B 108.5 . . ?
C10 N2 H2A 110.2 . . ?
C10 N2 H2B 110.2 . . ?
C10 N2 C11 107.6(8) . . ?
C11 N2 H2A 110.2 . . ?
C11 N2 H2B 110.2 . . ?
H12A C12 H12B 108.8 . . ?
C11 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
C9 C12 H12A 110.8 . . ?
C9 C12 H12B 110.8 . . ?
C9 C12 C11 104.9(10) . . ?
N2 C10 H10A 110.6 . . ?
N2 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C9 C10 N2 105.7(9) . . ?
C9 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
N2 C11 C12 106.0(8) . . ?
N2 C11 H11A 110.5 . . ?
N2 C11 H11B 110.5 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C12 C9 H9 114.2 . . ?
C10 C9 C12 104.8(9) . . ?
C10 C9 H9 114.2 . . ?
O3 C9 C12 104.0(10) . . ?
O3 C9 C10 104.4(10) . . ?
O3 C9 H9 114.2 . . ?
K2 O3 H3 56.8 . . ?
C9 O3 K2 159.6(9) . . ?
C9 O3 H3 104.9 . . ?
K1 O1 H1 59.0 . . ?
C1 O1 K1 153.5(9) . . ?
C1 O1 H1 109.5 . . ?
H1A N1 H1B 108.2 . . ?
C3 N1 H1A 109.8 . . ?
C3 N1 H1B 109.8 . . ?
C3 N1 C2 109.4(10) . . ?
C2 N1 H1A 109.8 . . ?
C2 N1 H1B 109.8 . . ?
O1 C1 H1C 113.1 . . ?
O1 C1 C4 106.9(12) . . ?
O1 C1 C2 106.0(12) . . ?
C4 C1 H1C 113.1 . . ?
C2 C1 H1C 113.1 . . ?
C2 C1 C4 103.9(11) . . ?
N1 C3 H3C 111.5 . . ?
N1 C3 H3D 111.5 . . ?
N1 C3 C4 101.6(10) . . ?
H3C C3 H3D 109.3 . . ?
C4 C3 H3C 111.5 . . ?
C4 C3 H3D 111.5 . . ?
C1 C4 C3 105.7(11) . . ?
C1 C4 H4A 110.6 . . ?
C1 C4 H4B 110.6 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
N1 C2 H2C 110.7 . . ?
N1 C2 H2D 110.7 . . ?
C1 C2 N1 105.1(10) . . ?
C1 C2 H2C 110.7 . . ?
C1 C2 H2D 110.7 . . ?
H2C C2 H2D 108.8 . . ?
K2 O4 H4 93.8 . . ?
C13 O4 K2 156.6(10) . . ?
C13 O4 H4 109.5 . . ?
H15A C15 H15B 109.8 . . ?
N4 C15 H15A 112.1 . . ?
N4 C15 H15B 112.1 . . ?
N4 C15 C16 98.1(12) . . ?
C16 C15 H15A 112.1 . . ?
C16 C15 H15B 112.1 . . ?
C15 N4 H4C 109.7 . . ?
C15 N4 H4D 109.7 . . ?
C15 N4 C14 110.0(12) . . ?
H4C N4 H4D 108.2 . . ?
C14 N4 H4C 109.7 . . ?
C14 N4 H4D 109.7 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C13 C16 C15 105.4(12) . . ?
C13 C16 H16A 110.7 . . ?
C13 C16 H16B 110.7 . . ?
O4 C13 C16 103.8(14) . . ?
O4 C13 H13 114.7 . . ?
C16 C13 H13 114.7 . . ?
C14 C13 O4 99.3(13) . . ?
C14 C13 C16 108.1(12) . . ?
C14 C13 H13 114.7 . . ?
N4 C14 H14A 111.5 . . ?
N4 C14 H14B 111.5 . . ?
C13 C14 N4 101.5(12) . . ?
C13 C14 H14A 111.5 . . ?
C13 C14 H14B 111.5 . . ?
H14A C14 H14B 109.3 . . ?
K1 O2 H2 60.6 . . ?
C5 O2 K1 157.0(9) . . ?
C5 O2 H2 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A Cl7 0.89 2.49 3.252(10) 143.6 . yes
N2 H2B Cl4 0.89 2.41 3.282(10) 167.3 . yes
C9 H9 Cl2 0.98 2.65 3.369(12) 129.9 1_455 yes
N1 H1A Cl8 0.89 2.52 3.378(12) 163.4 1_565 yes
N1 H1B Cl12 0.89 2.38 3.224(15) 158.6 1_665 yes
C2 H2C Cl11 0.97 2.85 3.586(16) 133.9 1_665 yes
C15 H15B Cl11 0.97 2.80 3.588(17) 139.1 1_554 yes
N4 H4C Cl4 0.89 2.89 3.593(16) 137.2 1_545 yes
N4 H4C Cl5 0.89 3.16 3.749(18) 125.7 1_545 yes
N4 H4C Cl3 0.89 2.92 3.578(14) 131.9 1_545 yes
N4 H4D Cl6 0.89 2.58 3.365(17) 147.0 1_445 yes
C16 H16A Cl8 0.97 2.95 3.614(16) 126.8 1_454 yes
C14 H14A Cl1 0.97 2.89 3.68(2) 138.6 1_445 yes
C14 H14B O3 0.97 2.61 3.50(3) 153.0 . yes

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
K1 O1 C1 C4 9(2) . . . . ?
K1 O1 C1 C2 119.4(17) . . . . ?
K2 O4 C13 C16 -75(3) . . . . ?
K2 O4 C13 C14 36(3) . . . . ?
N3 C7 C8 C5 22.1(15) . . . . ?
C7 N3 C6 C5 -18.3(14) . . . . ?
C6 N3 C7 C8 -2.2(15) . . . . ?
C6 C5 C8 C7 -33.5(14) . . . . ?
C6 C5 O2 K1 91(3) . . . . ?
C8 C5 C6 N3 31.4(13) . . . . ?
C8 C5 O2 K1 -18(3) . . . . ?
N2 C10 C9 C12 28.3(13) . . . . ?
N2 C10 C9 O3 -80.7(11) . . . . ?
C12 C9 O3 K2 -65(3) . . . . ?
C10 N2 C11 C12 -8.7(14) . . . . ?
C10 C9 O3 K2 45(3) . . . . ?
C11 N2 C10 C9 -12.1(13) . . . . ?
C11 C12 C9 C10 -33.8(13) . . . . ?
C11 C12 C9 O3 75.5(13) . . . . ?
C9 C12 C11 N2 26.2(14) . . . . ?
O1 C1 C4 C3 74.3(15) . . . . ?
O1 C1 C2 N1 -89.4(15) . . . . ?
N1 C3 C4 C1 35.9(17) . . . . ?
C3 N1 C2 C1 -1.0(19) . . . . ?
C4 C1 C2 N1 23.1(17) . . . . ?
C2 N1 C3 C4 -21.4(19) . . . . ?
C2 C1 C4 C3 -37.5(17) . . . . ?
O4 C13 C14 N4 -105.8(15) . . . . ?
C15 N4 C14 C13 24(2) . . . . ?
C15 C16 C13 O4 78.1(16) . . . . ?
C15 C16 C13 C14 -26.8(19) . . . . ?
N4 C15 C16 C13 38.6(17) . . . . ?
C16 C15 N4 C14 -39.2(19) . . . . ?
C16 C13 C14 N4 2.2(19) . . . . ?
O2 C5 C6 N3 -78.3(12) . . . . ?
O2 C5 C8 C7 75.4(13) . . . . ?

_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 2.195
_oxdiff_exptl_absorpt_empirical_full_min 0.666
# start Validation Reply Form
_vrf_PLAT780_R3PBKC-353K         
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: Due to the disorder of amines, O and K atoms are in principle 
connected, but not reflected in the cell. There is no easy way to describe 
the structure in a simple model.
;
# end Validation Reply Form

