# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1881140'
loop_
_audit_author_name
_audit_author_address
'Shiguo Han'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2018-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi2 Cl10, 4(C6 H14 N)'
_chemical_formula_sum            'C24 H56 Bi2 Cl10 N4'
_chemical_formula_weight         1173.18
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9592(3)
_cell_length_b                   12.7479(2)
_cell_length_c                   31.1058(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.8270(10)
_cell_angle_gamma                90
_cell_volume                     4488.50(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    333
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   0.486
_shelx_estimated_absorpt_T_min   0.283
_exptl_absorpt_coefficient_mu    8.446
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1380 before and 0.0692 after correction. The Ratio of minimum to maximum transmission is 0.4379. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            92899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      333
_diffrn_detector                 'Bruker APEX3 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX3 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6879
_reflns_number_total             10303
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.058
_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)+(0.0369P)²+10.0197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H,H,H,
  H) groups
2. Restrained distances
 N3-C13
 1.47 with sigma of 0.02
 C14-C13 = C18-C13 = C18-C17 = C17-C16 = C15-C14 = C16-C15
 1.48 with sigma of 0.02
 N3-C13A
 1.47 with sigma of 0.02
 C14A-C13A = C18A-C13A = C18A-C17A = C17A-C16 = C16-C15 = C15-C14A
 1.48 with sigma of 0.02
 N2-C7A
 1.47 with sigma of 0.02
 C8A-C7A = C9-C8A
 1.48 with sigma of 0.02
 C11A-C10A = C9-C10A
 1.48 with sigma of 0.02
 C8-C7A = C7A-C12
 1.48 with sigma of 0.02
 C7A-C12A = C12A-C11
 1.48 with sigma of 0.02
 C7-C8 = C9-C8 = C9-C10 = C11-C10 = C11-C12 = C7-C12
 1.5 with sigma of 0.02
 C11A-C10 = C12A-C11A
 1.48 with sigma of 0.02
 C24-C19A = C20A-C19A = C21A-C20A = C22A-C21A = C23-C22A
 1.48 with sigma of 0.02
 N4-C19A
 1.47 with sigma of 0.02
 C20-C19 = C21-C20 = C24-C19 = C24-C23 = C22-C23 = C21-C22
 1.5 with sigma of 0.02
 C1A-N1
 1.47 with sigma of 0.02
 N1-C1
 1.47 with sigma of 0.02
 C1-C2 = C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C1
 1.48 with sigma of 0.02
 C4A-C3A = C2A-C1A = C2A-C3A = C5A-C4A = C5A-C6A = C6A-C1A
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N3 \\sim C15 \\sim C16 \\sim C13 \\sim C14 \\sim C17 \\sim C18: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
N3 \\sim C15 \\sim C16 \\sim C13A \\sim C14A \\sim C17A \\sim C18A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C7A \\sim C8A \\sim C10A \\sim C11A \\sim C12A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C7 \\sim C7A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C9 \\sim C7 \\sim C8 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C19A \\sim C20A \\sim C21A \\sim C22A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
N4 \\sim C23 \\sim C24 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C19 \\sim C19A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C1 \\sim C1A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
N1 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H3BF)=Sof(H3BG)=Sof(H3BH)=Sof(H15C)=Sof(H15D)=Sof(H16C)=Sof(H16D)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C17A)=Sof(H17C)=
 Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(H3AC)=Sof(H3AD)=Sof(H3AE)=Sof(H15A)=Sof(H15B)=Sof(H16A)=Sof(H16B)=
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=FVAR(1)
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(2)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(2)
 Sof(H2BF)=Sof(H2BG)=Sof(H2BH)=Sof(H9BC)=Sof(H9BD)=Sof(C7A)=Sof(H7A)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=
 Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(3)
 Sof(H2AC)=Sof(H2AD)=Sof(H2AE)=Sof(H9AA)=Sof(H9AB)=Sof(C7)=Sof(H7)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(3)
 Sof(H4BF)=Sof(H4BG)=Sof(H4BH)=Sof(H23C)=Sof(H23D)=Sof(H24C)=Sof(H24D)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=
 Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=1-FVAR(4)
 Sof(H4AC)=Sof(H4AD)=Sof(H4AE)=Sof(H23A)=Sof(H23B)=Sof(H24A)=Sof(H24B)=
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A), C7(H7), C7A(H7A), C13(H13), C13A(H13A), C19(H19), C19A(H19A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C2A(H2AA,
 H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C9(H9AA,
 H9AB), C9(H9BC,H9BD), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,
 H12B), C8A(H8AA,H8AB), C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,H12D),
 C15(H15A,H15B), C15(H15C,H15D), C16(H16A,H16B), C16(H16C,H16D), C14(H14A,H14B),
  C17(H17A,H17B), C18(H18A,H18B), C14A(H14C,H14D), C17A(H17C,H17D), C18A(H18C,
 H18D), C23(H23A,H23B), C23(H23C,H23D), C24(H24A,H24B), C24(H24C,H24D),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C20A(H20C,H20D), C21A(H21C,
 H21D), C22A(H22C,H22D)
5.c Idealised Me refined as rotating group:
 N1(H1AA,H1AB,H1AC), N1(H1BD,H1BE,H1BF), N2(H2AC,H2AD,H2AE), N2(H2BF,H2BG,
 H2BH), N3(H3AC,H3AD,H3AE), N3(H3BF,H3BG,H3BH), N4(H4AC,H4AD,H4AE), N4(H4BF,
 H4BG,H4BH)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.43226(2) 0.08618(2) 0.29445(2) 0.05091(9) Uani 1 1 d . . . . .
Cl1 Cl 0.63797(16) 0.13039(14) 0.28548(8) 0.0731(6) Uani 1 1 d . . . . .
Bi2 Bi 0.06873(2) 0.05241(2) 0.20267(2) 0.04877(9) Uani 1 1 d . . . . .
Cl2 Cl 0.5169(2) 0.0627(2) 0.37936(8) 0.0987(7) Uani 1 1 d . . . . .
Cl3 Cl 0.38815(15) 0.29632(13) 0.30389(7) 0.0628(5) Uani 1 1 d . . . . .
Cl4 Cl 0.46601(15) -0.11183(14) 0.27773(7) 0.0648(5) Uani 1 1 d . . . . .
Cl5 Cl 0.29594(16) 0.10728(15) 0.19681(7) 0.0657(5) Uani 1 1 d . . . . .
Cl6 Cl 0.20511(15) 0.02814(15) 0.29928(7) 0.0634(5) Uani 1 1 d . . . . .
Cl7 Cl 0.03509(14) 0.25054(13) 0.22034(7) 0.0600(4) Uani 1 1 d . . . . .
Cl8 Cl -0.0232(2) 0.07768(19) 0.11771(8) 0.0875(6) Uani 1 1 d . . . . .
Cl9 Cl 0.11207(14) -0.15764(14) 0.19362(7) 0.0611(5) Uani 1 1 d . . . . .
Cl10 Cl -0.13145(16) 0.00821(15) 0.21612(8) 0.0706(5) Uani 1 1 d . . . . .
N1 N 0.3413(5) 0.8696(6) 0.1621(2) 0.0840(18) Uani 1 1 d D U . . .
H1AA H 0.327153 0.931512 0.172575 0.101 Uiso 0.532(10) 1 calc GR . P A 1
H1AB H 0.418904 0.859863 0.169603 0.101 Uiso 0.532(10) 1 calc GR . P A 1
H1AC H 0.309931 0.818911 0.174217 0.101 Uiso 0.532(10) 1 calc GR . P A 1
H1BD H 0.412378 0.842721 0.176153 0.101 Uiso 0.468(10) 1 calc GR . P A 2
H1BE H 0.286943 0.833630 0.169845 0.101 Uiso 0.468(10) 1 calc GR . P A 2
H1BF H 0.339763 0.936445 0.170220 0.101 Uiso 0.468(10) 1 calc GR . P A 2
C1 C 0.2891(19) 0.867(2) 0.1133(5) 0.113(3) Uani 0.532(10) 1 d D U P A 1
H1 H 0.241530 0.929426 0.114348 0.135 Uiso 0.532(10) 1 calc R . P A 1
C2 C 0.1866(18) 0.811(2) 0.0913(6) 0.120(3) Uani 0.532(10) 1 d D U P A 1
H2A H 0.122786 0.841718 0.099861 0.144 Uiso 0.532(10) 1 calc R . P A 1
H2B H 0.197965 0.740150 0.103782 0.144 Uiso 0.532(10) 1 calc R . P A 1
C3 C 0.146(2) 0.801(2) 0.0418(6) 0.126(4) Uani 0.532(10) 1 d D U P A 1
H3A H 0.062253 0.817660 0.030232 0.151 Uiso 0.532(10) 1 calc R . P A 1
H3B H 0.155180 0.728656 0.033735 0.151 Uiso 0.532(10) 1 calc R . P A 1
C4 C 0.2124(19) 0.872(2) 0.0190(7) 0.126(4) Uani 0.532(10) 1 d D U P A 1
H4A H 0.222157 0.833312 -0.006345 0.152 Uiso 0.532(10) 1 calc R . P A 1
H4B H 0.160174 0.930628 0.005987 0.152 Uiso 0.532(10) 1 calc R . P A 1
C5 C 0.3250(19) 0.9167(19) 0.0429(6) 0.126(4) Uani 0.532(10) 1 d D U P A 1
H5A H 0.328352 0.985349 0.029923 0.151 Uiso 0.532(10) 1 calc R . P A 1
H5B H 0.384412 0.873690 0.036363 0.151 Uiso 0.532(10) 1 calc R . P A 1
C6 C 0.3612(19) 0.9298(18) 0.0927(6) 0.118(3) Uani 0.532(10) 1 d D U P A 1
H6A H 0.443255 0.909240 0.105937 0.141 Uiso 0.532(10) 1 calc R . P A 1
H6B H 0.354923 1.003259 0.099756 0.141 Uiso 0.532(10) 1 calc R . P A 1
C1A C 0.316(3) 0.863(2) 0.1120(6) 0.127(3) Uani 0.468(10) 1 d D U P A 2
H1A H 0.392961 0.863441 0.107327 0.152 Uiso 0.468(10) 1 calc R . P A 2
C2A C 0.261(3) 0.765(2) 0.0935(7) 0.132(4) Uani 0.468(10) 1 d D U P A 2
H2AA H 0.192124 0.752588 0.102503 0.158 Uiso 0.468(10) 1 calc R . P A 2
H2AB H 0.316518 0.707718 0.104901 0.158 Uiso 0.468(10) 1 calc R . P A 2
C3A C 0.227(3) 0.770(2) 0.0427(7) 0.140(4) Uani 0.468(10) 1 d D U P A 2
H3AA H 0.298174 0.774418 0.034311 0.168 Uiso 0.468(10) 1 calc R . P A 2
H3AB H 0.187425 0.704852 0.030220 0.168 Uiso 0.468(10) 1 calc R . P A 2
C4A C 0.148(2) 0.8591(19) 0.0212(10) 0.140(4) Uani 0.468(10) 1 d D U P A 2
H4AA H 0.127706 0.854419 -0.011586 0.168 Uiso 0.468(10) 1 calc R . P A 2
H4AB H 0.075533 0.854602 0.028688 0.168 Uiso 0.468(10) 1 calc R . P A 2
C5A C 0.206(3) 0.961(2) 0.0368(7) 0.138(4) Uani 0.468(10) 1 d D U P A 2
H5AA H 0.149141 1.017726 0.026829 0.165 Uiso 0.468(10) 1 calc R . P A 2
H5AB H 0.269610 0.972531 0.024480 0.165 Uiso 0.468(10) 1 calc R . P A 2
C6A C 0.252(3) 0.957(2) 0.0870(7) 0.135(4) Uani 0.468(10) 1 d D U P A 2
H6AA H 0.185580 0.969445 0.097809 0.161 Uiso 0.468(10) 1 calc R . P A 2
H6AB H 0.304916 1.016315 0.096875 0.161 Uiso 0.468(10) 1 calc R . P A 2
N2 N 0.7442(5) 0.2510(5) 0.2031(2) 0.0681(17) Uani 1 1 d D . . . .
H2AC H 0.685039 0.286621 0.207691 0.082 Uiso 0.41(2) 1 calc GR . P B 1
H2AD H 0.809277 0.290176 0.211401 0.082 Uiso 0.41(2) 1 calc GR . P B 1
H2AE H 0.756883 0.192400 0.219525 0.082 Uiso 0.41(2) 1 calc GR . P B 1
H2BF H 0.794297 0.197795 0.206057 0.082 Uiso 0.59(2) 1 calc GR . P B 2
H2BG H 0.696901 0.238304 0.219493 0.082 Uiso 0.59(2) 1 calc GR . P B 2
H2BH H 0.784574 0.309787 0.212850 0.082 Uiso 0.59(2) 1 calc GR . P B 2
C9 C 0.6817(11) 0.2903(11) 0.0767(4) 0.135(4) Uani 1 1 d D U . . .
H9AA H 0.688918 0.351466 0.059205 0.161 Uiso 0.41(2) 1 calc R . P B 1
H9AB H 0.735667 0.237170 0.072785 0.161 Uiso 0.41(2) 1 calc R . P B 1
H9BC H 0.638069 0.355807 0.071664 0.161 Uiso 0.59(2) 1 calc R . P B 2
H9BD H 0.735389 0.291488 0.059045 0.161 Uiso 0.59(2) 1 calc R . P B 2
C7 C 0.712(3) 0.223(2) 0.1521(9) 0.102(5) Uani 0.41(2) 1 d D U P B 1
H7 H 0.777213 0.179435 0.149797 0.122 Uiso 0.41(2) 1 calc R . P B 1
C8 C 0.716(4) 0.320(2) 0.1263(6) 0.118(5) Uani 0.41(2) 1 d D U P B 1
H8A H 0.794476 0.349474 0.136527 0.142 Uiso 0.41(2) 1 calc R . P B 1
H8B H 0.660879 0.371245 0.130822 0.142 Uiso 0.41(2) 1 calc R . P B 1
C10 C 0.559(2) 0.250(3) 0.0592(12) 0.133(6) Uani 0.41(2) 1 d D U P B 1
H10A H 0.534495 0.241782 0.026422 0.159 Uiso 0.41(2) 1 calc R . P B 1
H10B H 0.504967 0.297325 0.066770 0.159 Uiso 0.41(2) 1 calc R . P B 1
C11 C 0.562(3) 0.144(2) 0.0823(9) 0.122(6) Uani 0.41(2) 1 d D U P B 1
H11A H 0.483379 0.112983 0.072640 0.146 Uiso 0.41(2) 1 calc R . P B 1
H11B H 0.614384 0.096144 0.073621 0.146 Uiso 0.41(2) 1 calc R . P B 1
C12 C 0.604(3) 0.158(3) 0.1331(10) 0.111(6) Uani 0.41(2) 1 d D U P B 1
H12A H 0.540900 0.189595 0.141708 0.133 Uiso 0.41(2) 1 calc R . P B 1
H12B H 0.619400 0.089276 0.147126 0.133 Uiso 0.41(2) 1 calc R . P B 1
C7A C 0.6730(15) 0.263(2) 0.1552(5) 0.097(4) Uani 0.59(2) 1 d D U P B 2
H7A H 0.631535 0.329706 0.153522 0.117 Uiso 0.59(2) 1 calc R . P B 2
C8A C 0.7502(14) 0.278(2) 0.1265(5) 0.101(5) Uani 0.59(2) 1 d D U P B 2
H8AA H 0.802381 0.217578 0.130341 0.122 Uiso 0.59(2) 1 calc R . P B 2
H8AB H 0.798982 0.339273 0.136948 0.122 Uiso 0.59(2) 1 calc R . P B 2
C10A C 0.599(2) 0.201(2) 0.0625(9) 0.142(7) Uani 0.59(2) 1 d D U P B 2
H10C H 0.644574 0.137083 0.064335 0.171 Uiso 0.59(2) 1 calc R . P B 2
H10D H 0.551287 0.210710 0.031005 0.171 Uiso 0.59(2) 1 calc R . P B 2
C11A C 0.5180(18) 0.188(3) 0.0911(6) 0.133(6) Uani 0.59(2) 1 d D U P B 2
H11C H 0.462191 0.245611 0.084488 0.160 Uiso 0.59(2) 1 calc R . P B 2
H11D H 0.473112 0.123620 0.081926 0.160 Uiso 0.59(2) 1 calc R . P B 2
C12A C 0.5803(18) 0.184(2) 0.1420(7) 0.112(5) Uani 0.59(2) 1 d D U P B 2
H12C H 0.523715 0.196651 0.157817 0.135 Uiso 0.59(2) 1 calc R . P B 2
H12D H 0.614268 0.114941 0.150522 0.135 Uiso 0.59(2) 1 calc R . P B 2
N3 N 0.2420(5) 0.3901(5) 0.1999(2) 0.0703(16) Uani 1 1 d D U . . .
H3AC H 0.274689 0.453511 0.202619 0.084 Uiso 0.511(17) 1 calc GR . P C 1
H3AD H 0.298414 0.341871 0.209460 0.084 Uiso 0.511(17) 1 calc GR . P C 1
H3AE H 0.194052 0.386766 0.216568 0.084 Uiso 0.511(17) 1 calc GR . P C 1
H3BF H 0.196840 0.339113 0.204862 0.084 Uiso 0.489(17) 1 calc GR . P C 2
H3BG H 0.235820 0.446754 0.215682 0.084 Uiso 0.489(17) 1 calc GR . P C 2
H3BH H 0.316904 0.368910 0.208576 0.084 Uiso 0.489(17) 1 calc GR . P C 2
C15 C 0.1811(10) 0.3449(10) 0.0750(3) 0.127(3) Uani 1 1 d D U . . .
H15A H 0.230427 0.356856 0.056087 0.152 Uiso 0.511(17) 1 calc R . P C 1
H15B H 0.160617 0.271008 0.072890 0.152 Uiso 0.511(17) 1 calc R . P C 1
H15C H 0.244749 0.381772 0.068484 0.152 Uiso 0.489(17) 1 calc R . P C 2
H15D H 0.170613 0.278145 0.059206 0.152 Uiso 0.489(17) 1 calc R . P C 2
C16 C 0.0723(11) 0.4063(11) 0.0568(4) 0.143(4) Uani 1 1 d D U . . .
H16A H 0.072618 0.437899 0.028428 0.172 Uiso 0.511(17) 1 calc R . P C 1
H16B H 0.005916 0.358223 0.049596 0.172 Uiso 0.511(17) 1 calc R . P C 1
H16C H 0.094122 0.475371 0.049085 0.172 Uiso 0.489(17) 1 calc R . P C 2
H16D H 0.025119 0.373477 0.028605 0.172 Uiso 0.489(17) 1 calc R . P C 2
C13 C 0.1737(15) 0.3704(18) 0.1517(5) 0.089(4) Uani 0.511(17) 1 d D U P C 1
H13 H 0.127068 0.305824 0.148050 0.107 Uiso 0.511(17) 1 calc R . P C 1
C14 C 0.2517(16) 0.370(2) 0.1233(5) 0.101(5) Uani 0.511(17) 1 d D U P C 1
H14A H 0.313094 0.317238 0.134704 0.122 Uiso 0.511(17) 1 calc R . P C 1
H14B H 0.289248 0.437473 0.124808 0.122 Uiso 0.511(17) 1 calc R . P C 1
C17 C 0.052(3) 0.487(2) 0.0849(6) 0.130(5) Uani 0.511(17) 1 d D U P C 1
H17A H -0.032121 0.500402 0.075457 0.156 Uiso 0.511(17) 1 calc R . P C 1
H17B H 0.089921 0.550313 0.079147 0.156 Uiso 0.511(17) 1 calc R . P C 1
C18 C 0.094(2) 0.4673(19) 0.1354(8) 0.110(5) Uani 0.511(17) 1 d D U P C 1
H18A H 0.025732 0.460099 0.145262 0.132 Uiso 0.511(17) 1 calc R . P C 1
H18B H 0.137591 0.528713 0.150306 0.132 Uiso 0.511(17) 1 calc R . P C 1
C13A C 0.2023(18) 0.4162(17) 0.1502(5) 0.090(4) Uani 0.489(17) 1 d D U P C 2
H13A H 0.246895 0.476001 0.144378 0.108 Uiso 0.489(17) 1 calc R . P C 2
C14A C 0.217(3) 0.3244(17) 0.1246(5) 0.107(5) Uani 0.489(17) 1 d D U P C 2
H14C H 0.170026 0.267173 0.130128 0.128 Uiso 0.489(17) 1 calc R . P C 2
H14D H 0.299168 0.302863 0.135264 0.128 Uiso 0.489(17) 1 calc R . P C 2
C17A C -0.0022(19) 0.420(3) 0.0846(7) 0.122(5) Uani 0.489(17) 1 d D U P C 2
H17C H -0.050415 0.358039 0.082639 0.146 Uiso 0.489(17) 1 calc R . P C 2
H17D H -0.054758 0.479182 0.073314 0.146 Uiso 0.489(17) 1 calc R . P C 2
C18A C 0.0694(18) 0.440(2) 0.1336(8) 0.103(5) Uani 0.489(17) 1 d D U P C 2
H18C H 0.034016 0.398587 0.152103 0.124 Uiso 0.489(17) 1 calc R . P C 2
H18D H 0.059535 0.512788 0.139974 0.124 Uiso 0.489(17) 1 calc R . P C 2
N4 N 0.1555(5) 0.2631(5) 0.3309(2) 0.0739(16) Uani 1 1 d D U . . .
H4AC H 0.125379 0.201867 0.318843 0.089 Uiso 0.351(19) 1 calc GR . P D 1
H4AD H 0.202394 0.288091 0.316193 0.089 Uiso 0.351(19) 1 calc GR . P D 1
H4AE H 0.097079 0.308299 0.328539 0.089 Uiso 0.351(19) 1 calc GR . P D 1
H4BF H 0.193942 0.309549 0.319565 0.089 Uiso 0.649(19) 1 calc GR . P D 2
H4BG H 0.078852 0.278750 0.321709 0.089 Uiso 0.649(19) 1 calc GR . P D 2
H4BH H 0.165445 0.199121 0.321266 0.089 Uiso 0.649(19) 1 calc GR . P D 2
C23 C 0.3174(11) 0.3482(10) 0.4512(3) 0.129(3) Uani 1 1 d D U . . .
H23A H 0.290226 0.408065 0.464303 0.155 Uiso 0.351(19) 1 calc R . P D 1
H23B H 0.402229 0.355194 0.458379 0.155 Uiso 0.351(19) 1 calc R . P D 1
H23C H 0.393823 0.314228 0.458356 0.155 Uiso 0.649(19) 1 calc R . P D 2
H23D H 0.330260 0.418858 0.463321 0.155 Uiso 0.649(19) 1 calc R . P D 2
C24 C 0.2625(10) 0.3537(9) 0.4008(3) 0.119(3) Uani 1 1 d D U . . .
H24A H 0.318506 0.384120 0.387702 0.143 Uiso 0.351(19) 1 calc R . P D 1
H24B H 0.193736 0.399032 0.393355 0.143 Uiso 0.351(19) 1 calc R . P D 1
H24C H 0.209080 0.413206 0.393748 0.143 Uiso 0.649(19) 1 calc R . P D 2
H24D H 0.324627 0.367931 0.387836 0.143 Uiso 0.649(19) 1 calc R . P D 2
C19 C 0.227(3) 0.248(2) 0.3808(12) 0.101(3) Uani 0.351(19) 1 d D U P D 1
H19 H 0.290745 0.196257 0.386761 0.121 Uiso 0.351(19) 1 calc R . P D 1
C20 C 0.130(3) 0.220(3) 0.4005(9) 0.110(4) Uani 0.351(19) 1 d D U P D 1
H20A H 0.065289 0.269468 0.388509 0.131 Uiso 0.351(19) 1 calc R . P D 1
H20B H 0.099977 0.151077 0.389691 0.131 Uiso 0.351(19) 1 calc R . P D 1
C21 C 0.163(3) 0.221(3) 0.4512(9) 0.118(4) Uani 0.351(19) 1 d D U P D 1
H21A H 0.147815 0.151589 0.461404 0.142 Uiso 0.351(19) 1 calc R . P D 1
H21B H 0.113110 0.270472 0.460221 0.142 Uiso 0.351(19) 1 calc R . P D 1
C22 C 0.293(3) 0.250(3) 0.4743(13) 0.125(4) Uani 0.351(19) 1 d D U P D 1
H22A H 0.308489 0.262360 0.506410 0.150 Uiso 0.351(19) 1 calc R . P D 1
H22B H 0.343897 0.192793 0.471004 0.150 Uiso 0.351(19) 1 calc R . P D 1
C19A C 0.201(2) 0.2660(14) 0.3792(5) 0.118(4) Uani 0.649(19) 1 d D U P D 2
H19A H 0.273577 0.230682 0.379530 0.141 Uiso 0.649(19) 1 calc R . P D 2
C20A C 0.168(2) 0.1791(16) 0.4037(5) 0.120(4) Uani 0.649(19) 1 d D U P D 2
H20C H 0.182535 0.113611 0.390425 0.144 Uiso 0.649(19) 1 calc R . P D 2
H20D H 0.084559 0.183272 0.399378 0.144 Uiso 0.649(19) 1 calc R . P D 2
C21A C 0.234(2) 0.1766(14) 0.4536(5) 0.126(4) Uani 0.649(19) 1 d D U P D 2
H21C H 0.312466 0.147826 0.458796 0.152 Uiso 0.649(19) 1 calc R . P D 2
H21D H 0.192813 0.131972 0.468730 0.152 Uiso 0.649(19) 1 calc R . P D 2
C22A C 0.244(2) 0.2902(14) 0.4735(7) 0.129(5) Uani 0.649(19) 1 d D U P D 2
H22C H 0.166735 0.322056 0.466548 0.155 Uiso 0.649(19) 1 calc R . P D 2
H22D H 0.281688 0.289250 0.506147 0.155 Uiso 0.649(19) 1 calc R . P D 2


_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 2.6250(17) . ?
Bi1 Cl2 2.523(2) . ?
Bi1 Cl3 2.7643(17) . ?
Bi1 Cl4 2.6345(17) . ?
Bi1 Cl5 2.959(2) . ?
Bi1 Cl6 2.8658(18) . ?
Bi2 Cl5 2.8679(18) . ?
Bi2 Cl6 2.9366(19) . ?
Bi2 Cl7 2.6433(17) . ?
Bi2 Cl8 2.534(2) . ?
Bi2 Cl9 2.7589(17) . ?
Bi2 Cl10 2.6213(17) . ?
N1 C1 1.444(15) . ?
N1 C1A 1.492(17) . ?
C1 C2 1.398(16) . ?
C1 C6 1.462(17) . ?
C2 C3 1.464(16) . ?
C3 C4 1.529(17) . ?
C4 C5 1.428(17) . ?
C5 C6 1.478(16) . ?
C1A C2A 1.443(18) . ?
C1A C6A 1.493(18) . ?
C2A C3A 1.500(17) . ?
C3A C4A 1.491(18) . ?
C4A C5A 1.477(18) . ?
C5A C6A 1.482(17) . ?
N2 C7 1.55(3) . ?
N2 C7A 1.467(14) . ?
C9 C8 1.510(17) . ?
C9 C10 1.482(18) . ?
C9 C8A 1.510(15) . ?
C9 C10A 1.478(16) . ?
C7 C8 1.482(19) . ?
C7 C12 1.482(18) . ?
C10 C11 1.530(19) . ?
C11 C12 1.507(18) . ?
C7A C8A 1.488(16) . ?
C7A C12A 1.453(16) . ?
C10A C11A 1.523(17) . ?
C11A C12A 1.518(16) . ?
N3 C13 1.478(14) . ?
N3 C13A 1.500(15) . ?
C15 C16 1.467(10) . ?
C15 C14 1.501(15) . ?
C15 C14A 1.484(16) . ?
C16 C17 1.419(16) . ?
C16 C17A 1.441(16) . ?
C13 C14 1.478(17) . ?
C13 C18 1.540(17) . ?
C17 C18 1.508(17) . ?
C13A C14A 1.459(17) . ?
C13A C18A 1.534(18) . ?
C17A C18A 1.506(17) . ?
N4 C19 1.52(4) . ?
N4 C19A 1.424(15) . ?
C23 C24 1.492(11) . ?
C23 C22 1.522(18) . ?
C23 C22A 1.478(14) . ?
C24 C19 1.493(19) . ?
C24 C19A 1.390(14) . ?
C19 C20 1.516(19) . ?
C20 C21 1.496(18) . ?
C21 C22 1.540(19) . ?
C19A C20A 1.463(15) . ?
C20A C21A 1.495(15) . ?
C21A C22A 1.563(17) . ?

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 Cl3 91.19(5) . . ?
Cl1 Bi1 Cl4 88.63(6) . . ?
Cl1 Bi1 Cl5 95.52(6) . . ?
Cl1 Bi1 Cl6 176.14(6) . . ?
Cl2 Bi1 Cl1 93.66(8) . . ?
Cl2 Bi1 Cl3 91.68(7) . . ?
Cl2 Bi1 Cl4 93.32(8) . . ?
Cl2 Bi1 Cl5 170.82(7) . . ?
Cl2 Bi1 Cl6 88.92(8) . . ?
Cl3 Bi1 Cl5 87.72(6) . . ?
Cl3 Bi1 Cl6 91.60(5) . . ?
Cl4 Bi1 Cl3 174.99(6) . . ?
Cl4 Bi1 Cl5 87.32(6) . . ?
Cl4 Bi1 Cl6 88.35(5) . . ?
Cl6 Bi1 Cl5 81.93(5) . . ?
Cl5 Bi2 Cl6 82.30(5) . . ?
Cl7 Bi2 Cl5 89.49(5) . . ?
Cl7 Bi2 Cl6 87.67(6) . . ?
Cl7 Bi2 Cl9 174.18(6) . . ?
Cl8 Bi2 Cl5 90.23(7) . . ?
Cl8 Bi2 Cl6 172.50(7) . . ?
Cl8 Bi2 Cl7 92.95(7) . . ?
Cl8 Bi2 Cl9 92.84(7) . . ?
Cl8 Bi2 Cl10 94.73(7) . . ?
Cl9 Bi2 Cl5 90.99(5) . . ?
Cl9 Bi2 Cl6 86.65(5) . . ?
Cl10 Bi2 Cl5 174.52(6) . . ?
Cl10 Bi2 Cl6 92.76(6) . . ?
Cl10 Bi2 Cl7 87.94(6) . . ?
Cl10 Bi2 Cl9 91.09(5) . . ?
Bi2 Cl5 Bi1 97.59(6) . . ?
Bi1 Cl6 Bi2 98.16(6) . . ?
N1 C1 C6 109.5(14) . . ?
C2 C1 N1 122.5(15) . . ?
C2 C1 C6 128.0(16) . . ?
C1 C2 C3 120.0(17) . . ?
C2 C3 C4 113.0(18) . . ?
C5 C4 C3 123(2) . . ?
C4 C5 C6 120.0(19) . . ?
C1 C6 C5 112.5(16) . . ?
N1 C1A C6A 113.4(18) . . ?
C2A C1A N1 112.3(18) . . ?
C2A C1A C6A 114(2) . . ?
C1A C2A C3A 109(2) . . ?
C4A C3A C2A 115(2) . . ?
C5A C4A C3A 111(2) . . ?
C4A C5A C6A 107(2) . . ?
C5A C6A C1A 122(2) . . ?
C10 C9 C8 112(3) . . ?
C10A C9 C8A 108.2(18) . . ?
C8 C7 N2 109(2) . . ?
C8 C7 C12 115(3) . . ?
C12 C7 N2 116(2) . . ?
C7 C8 C9 108(2) . . ?
C9 C10 C11 105(2) . . ?
C12 C11 C10 109(3) . . ?
C7 C12 C11 116(3) . . ?
N2 C7A C8A 110.7(13) . . ?
C12A C7A N2 110.8(14) . . ?
C12A C7A C8A 118.9(18) . . ?
C7A C8A C9 113.1(13) . . ?
C9 C10A C11A 113.6(18) . . ?
C12A C11A C10A 114.9(19) . . ?
C7A C12A C11A 110.2(17) . . ?
C16 C15 C14 114.7(13) . . ?
C16 C15 C14A 114.7(14) . . ?
C17 C16 C15 117.0(13) . . ?
C17A C16 C15 118.5(14) . . ?
N3 C13 C18 106.2(14) . . ?
C14 C13 N3 111.0(13) . . ?
C14 C13 C18 104(2) . . ?
C13 C14 C15 109.9(14) . . ?
C16 C17 C18 117.1(19) . . ?
C17 C18 C13 116.2(19) . . ?
N3 C13A C18A 109.9(16) . . ?
C14A C13A N3 109.3(14) . . ?
C14A C13A C18A 105(2) . . ?
C13A C14A C15 112.5(15) . . ?
C16 C17A C18A 112(2) . . ?
C17A C18A C13A 120(2) . . ?
C24 C23 C22 116.7(17) . . ?
C22A C23 C24 112.9(12) . . ?
C23 C24 C19 111.4(17) . . ?
C19A C24 C23 117.0(11) . . ?
C24 C19 N4 107(2) . . ?
C24 C19 C20 101(2) . . ?
C20 C19 N4 101(2) . . ?
C21 C20 C19 117(3) . . ?
C20 C21 C22 112(3) . . ?
C23 C22 C21 107(2) . . ?
N4 C19A C20A 117.1(12) . . ?
C24 C19A N4 119.5(12) . . ?
C24 C19A C20A 123.1(14) . . ?
C19A C20A C21A 114.7(15) . . ?
C20A C21A C22A 109.8(17) . . ?
C23 C22A C21A 105.0(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -173(2) . . . . ?
N1 C1 C6 C5 170.2(19) . . . . ?
N1 C1A C2A C3A 174(2) . . . . ?
N1 C1A C6A C5A -173(2) . . . . ?
C1 C2 C3 C4 -10(4) . . . . ?
C2 C1 C6 C5 -8(4) . . . . ?
C2 C3 C4 C5 19(4) . . . . ?
C3 C4 C5 C6 -24(4) . . . . ?
C4 C5 C6 C1 17(4) . . . . ?
C6 C1 C2 C3 6(5) . . . . ?
C1A C2A C3A C4A -56(4) . . . . ?
C2A C1A C6A C5A -43(4) . . . . ?
C2A C3A C4A C5A 61(4) . . . . ?
C3A C4A C5A C6A -50(4) . . . . ?
C4A C5A C6A C1A 44(4) . . . . ?
C6A C1A C2A C3A 44(3) . . . . ?
N2 C7 C8 C9 -179.0(17) . . . . ?
N2 C7 C12 C11 171(2) . . . . ?
N2 C7A C8A C9 -179.9(13) . . . . ?
N2 C7A C12A C11A -172.5(16) . . . . ?
C9 C10 C11 C12 58(4) . . . . ?
C9 C10A C11A C12A -52(4) . . . . ?
C8 C9 C10 C11 -69(4) . . . . ?
C8 C7 C12 C11 43(5) . . . . ?
C10 C9 C8 C7 63(4) . . . . ?
C10 C11 C12 C7 -48(5) . . . . ?
C12 C7 C8 C9 -47(4) . . . . ?
C8A C9 C10A C11A 55(3) . . . . ?
C8A C7A C12A C11A -43(3) . . . . ?
C10A C9 C8A C7A -53(3) . . . . ?
C10A C11A C12A C7A 42(3) . . . . ?
C12A C7A C8A C9 50(3) . . . . ?
N3 C13 C14 C15 177.6(14) . . . . ?
N3 C13 C18 C17 157(2) . . . . ?
N3 C13A C14A C15 -179.1(15) . . . . ?
N3 C13A C18A C17A -152(2) . . . . ?
C15 C16 C17 C18 -34(3) . . . . ?
C15 C16 C17A C18A 40(3) . . . . ?
C16 C15 C14 C13 48(3) . . . . ?
C16 C15 C14A C13A -42(3) . . . . ?
C16 C17 C18 C13 10(4) . . . . ?
C16 C17A C18A C13A -15(4) . . . . ?
C14 C15 C16 C17 6(3) . . . . ?
C14 C13 C18 C17 40(3) . . . . ?
C18 C13 C14 C15 -68(3) . . . . ?
C14A C15 C16 C17A -14(2) . . . . ?
C14A C13A C18A C17A -35(3) . . . . ?
C18A C13A C14A C15 63(3) . . . . ?
N4 C19 C20 C21 -168(3) . . . . ?
N4 C19A C20A C21A 170.1(18) . . . . ?
C23 C24 C19 N4 171.6(14) . . . . ?
C23 C24 C19 C20 66(3) . . . . ?
C23 C24 C19A N4 -174.3(15) . . . . ?
C23 C24 C19A C20A 12(3) . . . . ?
C24 C23 C22 C21 -41(4) . . . . ?
C24 C23 C22A C21A 62(2) . . . . ?
C24 C19 C20 C21 -57(4) . . . . ?
C24 C19A C20A C21A -16(3) . . . . ?
C19 C20 C21 C22 0(5) . . . . ?
C20 C21 C22 C23 49(5) . . . . ?
C22 C23 C24 C19 -19(3) . . . . ?
C19A C20A C21A C22A 42(2) . . . . ?
C20A C21A C22A C23 -64(3) . . . . ?
C22A C23 C24 C19A -37(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rtp
_database_code_depnum_ccdc_archive 'CCDC 1881141'
loop_
_audit_author_name
_audit_author_address
'Shiguo Han' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H56 Bi2 Cl10 N4'
_chemical_formula_weight         1173.19

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'
N N 0.0061 0.0033 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9718(4)
_cell_length_b                   12.4092(4)
_cell_length_c                   15.8390(6)
_cell_angle_alpha                76.4740(10)
_cell_angle_beta                 69.2450(10)
_cell_angle_gamma                89.3230(10)
_cell_volume                     2132.77(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9348
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.48

_exptl_crystal_description       white
_exptl_crystal_colour            white
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    8.887
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43425
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.57
_reflns_number_total             9781
_reflns_number_gt                7839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0851P)²+12.2588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9781
_refine_ls_number_parameters     365
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.81897(3) 0.45356(3) 0.10620(3) 0.03958(13) Uani 1 1 d . . .
Bi2 Bi 1.31500(3) 0.98991(3) 0.09171(3) 0.03270(12) Uani 1 1 d . . .
Cl6 Cl 1.2880(2) 0.7990(2) 0.05454(19) 0.0403(5) Uani 1 1 d . . .
Cl1 Cl 0.8602(2) 0.2324(2) 0.12374(19) 0.0400(5) Uani 1 1 d . . .
Cl7 Cl 1.1139(2) 1.0444(2) 0.0692(2) 0.0449(6) Uani 1 1 d . . .
Cl9 Cl 1.5392(2) 0.9218(2) 0.10624(18) 0.0399(5) Uani 1 1 d . . .
Cl8 Cl 1.3656(2) 1.1976(2) 0.1156(2) 0.0529(7) Uani 1 1 d . . .
Cl3 Cl 0.7777(2) 0.6659(2) 0.0636(2) 0.0436(6) Uani 1 1 d . . .
Cl5 Cl 1.0565(2) 0.5219(2) 0.0938(2) 0.0475(6) Uani 1 1 d . . .
Cl2 Cl 0.6106(2) 0.4085(2) 0.1025(2) 0.0542(7) Uani 1 1 d . . .
Cl4 Cl 0.7408(3) 0.4387(3) 0.2805(2) 0.0597(8) Uani 1 1 d . . .
C7 C 1.0222(9) 0.2547(9) 0.2695(6) 0.047(2) Uani 1 1 d DU . .
H7 H 0.9462 0.2899 0.2711 0.057 Uiso 1 1 calc R . .
C12 C 1.0825(12) 0.3174(13) 0.3144(8) 0.068(3) Uani 1 1 d DU . .
H12A H 1.1599 0.2867 0.3123 0.081 Uiso 1 1 calc R . .
H12B H 1.0987 0.3967 0.2803 0.081 Uiso 1 1 calc R . .
C8 C 0.9893(13) 0.1352(10) 0.3205(8) 0.070(3) Uani 1 1 d DU . .
H8A H 1.0631 0.0964 0.3164 0.084 Uiso 1 1 calc R . .
H8B H 0.9445 0.0994 0.2911 0.084 Uiso 1 1 calc R . .
N2 N 1.0978(7) 0.2654(8) 0.1699(5) 0.043(2) Uani 1 1 d D . .
H2A H 1.1694 0.2371 0.1660 0.064 Uiso 1 1 calc R . .
H2B H 1.1104 0.3385 0.1388 0.064 Uiso 1 1 calc R . .
H2C H 1.0598 0.2273 0.1439 0.064 Uiso 1 1 calc R . .
C11 C 1.0019(17) 0.3069(14) 0.4139(8) 0.100(4) Uani 1 1 d DU . .
H11A H 0.9273 0.3429 0.4152 0.120 Uiso 1 1 calc R . .
H11B H 1.0421 0.3462 0.4442 0.120 Uiso 1 1 calc R . .
N1 N 0.9930(7) 0.7944(7) 0.0933(5) 0.0406(19) Uani 1 1 d D . .
H1A H 1.0522 0.7478 0.0785 0.061 Uiso 1 1 calc R . .
H1B H 1.0249 0.8661 0.0700 0.061 Uiso 1 1 calc R . .
H1C H 0.9377 0.7831 0.0683 0.061 Uiso 1 1 calc R . .
C10 C 0.9708(19) 0.1872(14) 0.4678(11) 0.110(4) Uani 1 1 d DU . .
H10A H 1.0444 0.1524 0.4713 0.131 Uiso 1 1 calc R . .
H10B H 0.9152 0.1834 0.5321 0.131 Uiso 1 1 calc R . .
C3 C 0.9230(13) 0.6739(13) 0.3558(8) 0.070(3) Uani 1 1 d DU . .
H3A H 0.8968 0.5937 0.3806 0.084 Uiso 1 1 calc R . .
H3B H 0.9802 0.6893 0.3846 0.084 Uiso 1 1 calc R . .
C2 C 0.9949(16) 0.6903(16) 0.2525(7) 0.100(4) Uani 1 1 d DU . .
H2D H 1.0777 0.7205 0.2376 0.120 Uiso 1 1 calc R . .
H2E H 0.9987 0.6184 0.2350 0.120 Uiso 1 1 calc R . .
C6 C 0.8241(12) 0.8346(13) 0.2269(8) 0.071(3) Uani 1 1 d DU . .
H6A H 0.7669 0.8139 0.2000 0.085 Uiso 1 1 calc R . .
H6B H 0.8478 0.9151 0.2009 0.085 Uiso 1 1 calc R . .
C1 C 0.9327(16) 0.7712(19) 0.1991(7) 0.121(5) Uani 1 1 d DU . .
H1 H 0.9834 0.8346 0.1993 0.146 Uiso 1 1 calc R . .
C9 C 0.9132(16) 0.1250(16) 0.4215(9) 0.096(4) Uani 1 1 d DU . .
H9A H 0.8346 0.1540 0.4256 0.116 Uiso 1 1 calc R . .
H9B H 0.8989 0.0455 0.4552 0.116 Uiso 1 1 calc R . .
N3 N 0.4770(10) 0.6454(10) 0.1331(11) 0.094(5) Uani 1 1 d D . .
H3C H 0.4590 0.7152 0.1109 0.141 Uiso 1 1 calc R . .
H3D H 0.4449 0.5961 0.1120 0.141 Uiso 1 1 calc R . .
H3E H 0.5580 0.6426 0.1131 0.141 Uiso 1 1 calc R . .
C13 C 0.4266(14) 0.616(2) 0.2370(11) 0.145(6) Uani 1 1 d DU . .
H13 H 0.4510 0.5385 0.2453 0.174 Uiso 1 1 calc R . .
Cl10 Cl 1.2126(3) 0.9088(3) 0.2651(2) 0.0576(7) Uani 1 1 d . . .
C18 C 0.4964(16) 0.6540(19) 0.2870(13) 0.124(6) Uani 1 1 d DU . .
H18A H 0.5089 0.7360 0.2659 0.149 Uiso 1 1 calc R . .
H18B H 0.5764 0.6247 0.2662 0.149 Uiso 1 1 calc R . .
C14 C 0.2962(14) 0.586(2) 0.2877(15) 0.156(6) Uani 1 1 d DU . .
H14A H 0.2720 0.5249 0.2658 0.187 Uiso 1 1 calc R . .
H14B H 0.2519 0.6509 0.2716 0.187 Uiso 1 1 calc R . .
C5 C 0.7626(18) 0.812(2) 0.3313(8) 0.132(5) Uani 1 1 d DU . .
H5A H 0.7576 0.8851 0.3476 0.158 Uiso 1 1 calc R . .
H5B H 0.6794 0.7828 0.3470 0.158 Uiso 1 1 calc R . .
C17 C 0.4486(19) 0.624(2) 0.3908(14) 0.168(7) Uani 1 1 d DU . .
H17A H 0.4863 0.5567 0.4115 0.202 Uiso 1 1 calc R . .
H17B H 0.4774 0.6848 0.4108 0.202 Uiso 1 1 calc R . .
C16 C 0.3173(18) 0.603(3) 0.4433(17) 0.181(7) Uani 1 1 d DU . .
H16A H 0.2820 0.6743 0.4519 0.218 Uiso 1 1 calc R . .
H16B H 0.3021 0.5535 0.5057 0.218 Uiso 1 1 calc R . .
C15 C 0.260(2) 0.551(2) 0.3914(15) 0.172(7) Uani 1 1 d DU . .
H15A H 0.1728 0.5593 0.4179 0.206 Uiso 1 1 calc R . .
H15B H 0.2698 0.4701 0.4073 0.206 Uiso 1 1 calc R . .
C4 C 0.8140(18) 0.7357(19) 0.3940(11) 0.120(5) Uani 1 1 d DU . .
H4A H 0.7489 0.6790 0.4371 0.144 Uiso 1 1 calc R . .
H4B H 0.8333 0.7798 0.4324 0.144 Uiso 1 1 calc R . .
N4 N 0.5901(8) 0.1324(8) 0.1818(6) 0.047(2) Uani 1 1 d DU . .
H4C H 0.5933 0.0757 0.1537 0.071 Uiso 1 1 calc R . .
H4D H 0.6585 0.1781 0.1516 0.071 Uiso 1 1 calc R . .
H4E H 0.5260 0.1717 0.1798 0.071 Uiso 1 1 calc R . .
C19 C 0.5774(16) 0.0856(12) 0.2820(8) 0.099(5) Uani 1 1 d DU . .
H19 H 0.6533 0.0485 0.2773 0.118 Uiso 1 1 calc R . .
C24 C 0.5815(18) 0.1735(17) 0.3312(11) 0.146(6) Uani 1 1 d DU . .
H24A H 0.5966 0.1420 0.3893 0.175 Uiso 1 1 calc R . .
H24B H 0.6446 0.2334 0.2909 0.175 Uiso 1 1 calc R . .
C23 C 0.4605(18) 0.2156(19) 0.352(2) 0.168(7) Uani 1 1 d DU . .
H23A H 0.4442 0.2385 0.2932 0.202 Uiso 1 1 calc R . .
H23B H 0.4585 0.2820 0.3767 0.202 Uiso 1 1 calc R . .
C20 C 0.4826(17) -0.0055(12) 0.3335(10) 0.128(5) Uani 1 1 d DU . .
H20A H 0.5038 -0.0547 0.3836 0.154 Uiso 1 1 calc R . .
H20B H 0.4774 -0.0503 0.2906 0.154 Uiso 1 1 calc R . .
C22 C 0.364(2) 0.129(2) 0.4210(16) 0.166(6) Uani 1 1 d DU . .
H22A H 0.3816 0.1017 0.4786 0.199 Uiso 1 1 calc R . .
H22B H 0.2852 0.1611 0.4374 0.199 Uiso 1 1 calc R . .
C21 C 0.3640(18) 0.037(2) 0.375(2) 0.210(7) Uani 1 1 d DU . .
H21A H 0.3090 -0.0252 0.4215 0.252 Uiso 1 1 calc R . .
H21B H 0.3311 0.0637 0.3252 0.252 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl4 2.542(3) . ?
Bi1 Cl2 2.587(3) . ?
Bi1 Cl3 2.649(2) . ?
Bi1 Cl1 2.750(2) . ?
Bi1 Cl5 2.903(3) . ?
Bi1 Cl5 2.927(3) 2_765 ?
Bi2 Cl10 2.531(3) . ?
Bi2 Cl7 2.614(2) . ?
Bi2 Cl6 2.621(2) . ?
Bi2 Cl8 2.795(3) . ?
Bi2 Cl9 2.875(2) . ?
Bi2 Cl9 2.939(3) 2_875 ?
Cl9 Bi2 2.939(3) 2_875 ?
Cl5 Bi1 2.926(3) 2_765 ?
C7 N2 1.489(9) . ?
C7 C8 1.494(10) . ?
C7 C12 1.507(9) . ?
C12 C11 1.503(10) . ?
C8 C9 1.511(10) . ?
C11 C10 1.507(11) . ?
N1 C1 1.529(9) . ?
C10 C9 1.497(11) . ?
C3 C4 1.513(10) . ?
C3 C2 1.520(10) . ?
C2 C1 1.518(10) . ?
C6 C1 1.495(10) . ?
C6 C5 1.510(10) . ?
N3 C13 1.491(11) . ?
C13 C18 1.481(11) . ?
C13 C14 1.486(10) . ?
C18 C17 1.491(11) . ?
C14 C15 1.497(11) . ?
C5 C4 1.500(11) . ?
C17 C16 1.488(11) . ?
C16 C15 1.495(11) . ?
N4 C19 1.509(10) . ?
C19 C20 1.475(10) . ?
C19 C24 1.492(10) . ?
C24 C23 1.486(11) . ?
C23 C22 1.505(11) . ?
C20 C21 1.489(11) . ?
C22 C21 1.492(11) . ?

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
Cl4 Bi1 Cl2 94.29(11) . . ?
Cl4 Bi1 Cl3 93.79(10) . . ?
Cl2 Bi1 Cl3 86.78(8) . . ?
Cl4 Bi1 Cl1 94.53(10) . . ?
Cl2 Bi1 Cl1 89.11(7) . . ?
Cl3 Bi1 Cl1 170.96(8) . . ?
Cl4 Bi1 Cl5 89.79(10) . . ?
Cl2 Bi1 Cl5 174.26(10) . . ?
Cl3 Bi1 Cl5 88.92(8) . . ?
Cl1 Bi1 Cl5 94.61(7) . . ?
Cl4 Bi1 Cl5 171.60(9) . 2_765 ?
Cl2 Bi1 Cl5 94.12(9) . 2_765 ?
Cl3 Bi1 Cl5 86.70(8) . 2_765 ?
Cl1 Bi1 Cl5 85.58(8) . 2_765 ?
Cl5 Bi1 Cl5 81.83(9) . 2_765 ?
Cl10 Bi2 Cl7 93.09(10) . . ?
Cl10 Bi2 Cl6 92.07(10) . . ?
Cl7 Bi2 Cl6 89.18(8) . . ?
Cl10 Bi2 Cl8 92.85(11) . . ?
Cl7 Bi2 Cl8 93.73(8) . . ?
Cl6 Bi2 Cl8 174.14(8) . . ?
Cl10 Bi2 Cl9 89.32(9) . . ?
Cl7 Bi2 Cl9 175.96(8) . . ?
Cl6 Bi2 Cl9 87.49(7) . . ?
Cl8 Bi2 Cl9 89.39(7) . . ?
Cl10 Bi2 Cl9 173.19(9) . 2_875 ?
Cl7 Bi2 Cl9 93.70(8) . 2_875 ?
Cl6 Bi2 Cl9 88.40(7) . 2_875 ?
Cl8 Bi2 Cl9 86.34(9) . 2_875 ?
Cl9 Bi2 Cl9 83.92(7) . 2_875 ?
Bi2 Cl9 Bi2 96.08(7) . 2_875 ?
Bi1 Cl5 Bi1 98.17(9) . 2_765 ?
N2 C7 C8 110.9(9) . . ?
N2 C7 C12 110.8(8) . . ?
C8 C7 C12 112.8(11) . . ?
C11 C12 C7 109.0(10) . . ?
C7 C8 C9 110.6(11) . . ?
C12 C11 C10 111.9(14) . . ?
C9 C10 C11 110.2(14) . . ?
C4 C3 C2 123.7(12) . . ?
C1 C2 C3 107.8(11) . . ?
C1 C6 C5 112.6(11) . . ?
C6 C1 C2 134.2(10) . . ?
C6 C1 N1 111.6(9) . . ?
C2 C1 N1 114.2(9) . . ?
C10 C9 C8 112.3(13) . . ?
C18 C13 C14 118.2(16) . . ?
C18 C13 N3 118.5(13) . . ?
C14 C13 N3 120.2(16) . . ?
C13 C18 C17 119.4(17) . . ?
C13 C14 C15 114.3(17) . . ?
C4 C5 C6 119.8(14) . . ?
C16 C17 C18 120(2) . . ?
C17 C16 C15 110(2) . . ?
C16 C15 C14 122(2) . . ?
C5 C4 C3 121.8(14) . . ?
C20 C19 C24 116.0(14) . . ?
C20 C19 N4 114.4(10) . . ?
C24 C19 N4 112.9(10) . . ?
C23 C24 C19 103.5(19) . . ?
C24 C23 C22 112.0(19) . . ?
C19 C20 C21 111.7(15) . . ?
C21 C22 C23 106.2(19) . . ?
C20 C21 C22 115.7(19) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         5.630
_refine_diff_density_min         -2.541
_refine_diff_density_rms         0.309
