# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_mg19
_database_code_depnum_ccdc_archive 'CCDC 2377088'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_mg19                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02478 Ang.
RESPONSE: The Bi-atom causes problems in the absorption correction, which results in a low C-C-bond resolution
;
# Added during the CSD deposition process: Monday 12 August 2024 03:31 PM
# end Validation Reply Form

_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H37 Bi N2, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C45.50 H40 Bi Cl3 N2'
_chemical_formula_weight         930.12
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z

_cell_length_a                   14.0114(6)
_cell_length_b                   20.1875(8)
_cell_length_c                   15.1534(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.972(3)
_cell_angle_gamma                90
_cell_volume                     3885.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22959
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      1.89
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.381
_exptl_absorpt_coefficient_mu    4.779
_exptl_absorpt_correction_T_max  0.3543
_exptl_absorpt_correction_T_min  0.2321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1844
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 -1 0.0630
0 3 5 0.0390
-1 2 1 0.0320
0 -5 -6 0.0940
-5 4 -5 0.1420
1 1 -1 0.0070
-4 -5 5 0.0560

_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16241
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
 153 frames, detector distance = 80 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'Sealed Mo X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.765
_reflns_d_resolution_low         8.134
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              26
_reflns_limit_k_min              -26
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                5268
_reflns_number_total             7021
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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         1.625
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7021
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.202
_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)+(0.0217P)²+154.7005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
2. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C45(0.5) H45A(0.5) H45B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C7(H7A,H7B), C46(H46A,H46B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C24(H24), C34(H34), C14(H14), C25(H25), C30(H30), C40(H40),
 C22(H22), C41(H41), C18(H18), C4(H4), C36(H36), C15(H15), C5(H5), C17(H17),
 C33(H33), C38(H38), C37(H37), C21(H21), C3(H3), C20(H20)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_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 0.24370(5) 0.32597(3) 0.43628(4) 0.03026(19) Uani 1 1 d . . . . .
Cl4 Cl 0.4243(4) 0.4423(3) 1.0834(4) 0.0585(13) Uani 1 1 d . . . . .
Cl3 Cl 0.3537(4) 0.3638(2) 0.9047(4) 0.0508(12) Uani 1 1 d . . . . .
Cl1 Cl 0.4052(9) -0.0665(5) 0.6023(10) 0.069(3) Uani 0.5 1 d . . P A -1
N1 N 0.3532(11) 0.4187(7) 0.3610(10) 0.036(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4706(13) 0.0606(7) 0.5577(10) 0.093(4) Uani 0.5 1 d . . P A -1
C13 C 0.4051(11) 0.3472(7) 0.5671(11) 0.026(3) Uani 1 1 d . . . . .
N2 N 0.0241(11) 0.3254(8) 0.3417(11) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.2847(14) 0.4300(10) 0.2589(12) 0.046(5) Uani 1 1 d . . . . .
H8A H 0.307884 0.468567 0.236462 0.069 Uiso 1 1 calc R U . . .
H8B H 0.213800 0.436551 0.251353 0.069 Uiso 1 1 calc R U . . .
H8C H 0.287102 0.392201 0.221343 0.069 Uiso 1 1 calc R U . . .
C42 C 0.1987(12) 0.2291(8) 0.5852(12) 0.031(3) Uani 1 1 d . . . . .
C28 C 0.6859(13) 0.2938(8) 0.6602(12) 0.034(4) Uani 1 1 d . . . . .
C27 C 0.5934(11) 0.3245(8) 0.6537(10) 0.030(3) Uani 1 1 d . . . . .
C29 C 0.1960(11) 0.2968(8) 0.5571(11) 0.032(4) Uani 1 1 d . . . . .
C32 C 0.1642(12) 0.2584(9) 0.7249(13) 0.035(4) Uani 1 1 d . . . . .
C31 C 0.1517(11) 0.3265(8) 0.6902(11) 0.031(3) Uani 1 1 d . . . . .
H31 H 0.129128 0.359122 0.720459 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5807(13) 0.2294(8) 0.5155(12) 0.036(4) Uani 1 1 d . . . . .
H24 H 0.575683 0.197431 0.469530 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2405(12) 0.4851(7) 0.4178(10) 0.028(3) Uani 1 1 d . . . . .
C34 C 0.1716(12) 0.1744(10) 0.8437(12) 0.042(4) Uani 1 1 d . . . . .
H34 H 0.163658 0.162849 0.899597 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7861(12) 0.3098(8) 0.7363(11) 0.036(4) Uani 1 1 d . . . . .
C14 C 0.4136(13) 0.3909(8) 0.6366(12) 0.036(4) Uani 1 1 d . . . . .
H14 H 0.352995 0.412386 0.632217 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4920(13) 0.2586(8) 0.5080(12) 0.034(4) Uani 1 1 d . . . . .
H25 H 0.427427 0.245623 0.459578 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1728(12) 0.3417(7) 0.6151(12) 0.034(4) Uani 1 1 d . . . . .
H30 H 0.171939 0.386362 0.599714 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2284(12) 0.1125(8) 0.5580(12) 0.035(4) Uani 1 1 d . . . . .
H40 H 0.241682 0.081050 0.519842 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1865(12) 0.2116(8) 0.6696(11) 0.032(4) Uani 1 1 d . . . . .
C22 C 0.7736(14) 0.2162(10) 0.5933(14) 0.047(5) Uani 1 1 d . . . . .
H22 H 0.769649 0.185725 0.545776 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1793(12) 0.4306(7) 0.4200(11) 0.030(3) Uani 1 1 d . . . . .
C41 C 0.2185(11) 0.1767(8) 0.5305(11) 0.034(3) Uani 1 1 d . . . . .
H41 H 0.224793 0.187631 0.473520 0.041 Uiso 1 1 calc R U . . .
C10 C -0.0011(14) 0.3838(9) 0.3895(14) 0.043(4) Uani 1 1 d . . . . .
H10A H 0.004117 0.370730 0.453031 0.052 Uiso 1 1 calc R U . . .
H10B H -0.073015 0.397825 0.350547 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7899(13) 0.3572(9) 0.8073(12) 0.039(4) Uani 1 1 d . . . . .
H18 H 0.854045 0.367544 0.858585 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0734(12) 0.4417(8) 0.4013(12) 0.033(3) Uani 1 1 d . . . . .
C4 C 0.0994(14) 0.5586(9) 0.4004(12) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.075259 0.601368 0.401407 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1929(12) 0.1265(9) 0.7902(12) 0.036(4) Uani 1 1 d . . . . .
C36 C 0.2037(13) 0.0591(9) 0.8190(12) 0.041(4) Uani 1 1 d . . . . .
H36 H 0.199506 0.046493 0.876310 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6841(14) 0.2445(8) 0.5907(13) 0.038(4) Uani 1 1 d . . . . .
C26 C 0.4972(12) 0.3117(8) 0.5770(10) 0.032(4) Uani 1 1 d . . . . .
C15 C 0.5105(13) 0.4062(8) 0.7167(12) 0.036(4) Uani 1 1 d . . . . .
H15 H 0.513542 0.437332 0.763003 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2188(12) 0.0912(8) 0.6452(11) 0.033(4) Uani 1 1 d . . . . .
C5 C 0.0360(14) 0.5049(8) 0.3940(13) 0.041(4) Uani 1 1 d . . . . .
H5 H -0.033295 0.511798 0.384616 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7027(13) 0.3867(9) 0.8008(12) 0.041(4) Uani 1 1 d . . . . .
H17 H 0.707731 0.417577 0.848151 0.049 Uiso 1 1 calc R U . . .
C44 C 0.1995(11) 0.1435(8) 0.7007(11) 0.034(4) Uani 1 1 d . . . . .
C33 C 0.1618(13) 0.2408(10) 0.8140(13) 0.044(4) Uani 1 1 d . . . . .
H33 H 0.153560 0.273557 0.853474 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2303(12) 0.0292(9) 0.6781(12) 0.040(4) Uani 1 1 d . . . . .
H38 H 0.245593 -0.003882 0.643321 0.048 Uiso 1 1 calc R U . . .
C12 C -0.0284(15) 0.2663(10) 0.3530(17) 0.062(6) Uani 1 1 d . . . . .
H12A H -0.011816 0.229682 0.321593 0.093 Uiso 1 1 calc R U . . .
H12B H -0.103191 0.273364 0.324005 0.093 Uiso 1 1 calc R U . . .
H12C H -0.005111 0.256699 0.421039 0.093 Uiso 1 1 calc R U . . .
C16 C 0.6007(13) 0.3733(8) 0.7241(12) 0.037(4) Uani 1 1 d . . . . .
C37 C 0.2205(14) 0.0127(10) 0.7608(14) 0.047(5) Uani 1 1 d . . . . .
H37 H 0.225396 -0.031676 0.778617 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4590(13) 0.4075(9) 0.3711(14) 0.042(4) Uani 1 1 d . . . . .
H9A H 0.459266 0.370788 0.330828 0.063 Uiso 1 1 calc R U . . .
H9B H 0.504082 0.397678 0.437812 0.063 Uiso 1 1 calc R U . . .
H9C H 0.484050 0.446434 0.351241 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3490(14) 0.4765(8) 0.4199(12) 0.038(4) Uani 1 1 d . . . . .
H7A H 0.367592 0.516294 0.394798 0.045 Uiso 1 1 calc R U . . .
H7B H 0.400235 0.470586 0.486673 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8726(14) 0.2332(9) 0.6684(13) 0.045(4) Uani 1 1 d . . . . .
H21 H 0.933720 0.213930 0.670356 0.054 Uiso 1 1 calc R U . . .
C11 C 0.0020(14) 0.3400(10) 0.2414(15) 0.062(6) Uani 1 1 d . . . . .
H11A H 0.052909 0.371115 0.239430 0.093 Uiso 1 1 calc R U . . .
H11B H -0.067264 0.358689 0.209327 0.093 Uiso 1 1 calc R U . . .
H11C H 0.005702 0.299944 0.208873 0.093 Uiso 1 1 calc R U . . .
C3 C 0.1974(13) 0.5484(8) 0.4053(12) 0.036(3) Uani 1 1 d . . . . .
H3 H 0.236347 0.584375 0.400212 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8782(15) 0.2784(10) 0.7384(14) 0.048(5) Uani 1 1 d . . . . .
H20 H 0.943415 0.288681 0.788130 0.058 Uiso 1 1 calc R U . . .
C46 C 0.4608(16) 0.4047(13) 0.9995(16) 0.068(6) Uani 1 1 d . . . . .
H46A H 0.515972 0.372646 1.032938 0.081 Uiso 1 1 calc R U . . .
H46B H 0.489337 0.437898 0.971088 0.081 Uiso 1 1 calc R U . . .
C45 C 0.501(3) -0.0030(17) 0.643(3) 0.050(10) Uani 0.5 1 d . . P A -1
H45A H 0.504241 0.014885 0.704161 0.060 Uiso 0.5 1 calc R U P A -1
H45B H 0.569232 -0.021284 0.655775 0.060 Uiso 0.5 1 calc R U P 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 C13 2.334(14) . ?
Bi1 N2 2.793(14) . ?
Bi1 C29 2.275(16) . ?
Bi1 C1 2.270(14) . ?
Cl4 C46 1.73(2) . ?
Cl3 C46 1.78(2) . ?
Cl1 C45 1.77(4) . ?
N1 C8 1.45(2) . ?
N1 C9 1.44(2) . ?
N1 C7 1.49(2) . ?
Cl2 C45 1.75(4) . ?
C13 C14 1.34(2) . ?
C13 C26 1.43(2) . ?
N2 C10 1.50(2) . ?
N2 C12 1.45(2) . ?
N2 C11 1.45(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C42 C29 1.43(2) . ?
C42 C43 1.41(2) . ?
C42 C41 1.44(2) . ?
C28 C27 1.40(2) . ?
C28 C19 1.43(2) . ?
C28 C23 1.44(2) . ?
C27 C26 1.38(2) . ?
C27 C16 1.42(2) . ?
C29 C30 1.39(2) . ?
C32 C31 1.46(2) . ?
C32 C43 1.38(2) . ?
C32 C33 1.41(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.33(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.34(2) . ?
C24 C23 1.45(2) . ?
C2 C1 1.40(2) . ?
C2 C7 1.52(2) . ?
C2 C3 1.39(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.37(2) . ?
C34 C33 1.40(3) . ?
C19 C18 1.42(2) . ?
C19 C20 1.42(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.42(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.48(2) . ?
C30 H30 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.35(2) . ?
C40 C39 1.45(2) . ?
C43 C44 1.44(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.36(2) . ?
C22 C21 1.42(2) . ?
C1 C6 1.41(2) . ?
C41 H41 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C6 1.53(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.33(2) . ?
C6 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.38(2) . ?
C4 C3 1.36(2) . ?
C35 C36 1.42(2) . ?
C35 C44 1.44(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.37(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.39(2) . ?
C39 C44 1.44(2) . ?
C39 C38 1.33(2) . ?
C5 H5 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.44(2) . ?
C33 H33 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.36(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C37 H37 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C20 1.38(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 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
C13 Bi1 N2 154.1(5) . . ?
C29 Bi1 C13 82.7(5) . . ?
C29 Bi1 N2 77.1(5) . . ?
C1 Bi1 C13 96.9(5) . . ?
C1 Bi1 N2 69.3(5) . . ?
C1 Bi1 C29 95.2(6) . . ?
C8 N1 C7 109.9(14) . . ?
C9 N1 C8 108.9(14) . . ?
C9 N1 C7 111.1(13) . . ?
C14 C13 Bi1 121.4(11) . . ?
C14 C13 C26 118.2(14) . . ?
C26 C13 Bi1 120.4(10) . . ?
C10 N2 Bi1 100.5(10) . . ?
C12 N2 Bi1 116.5(11) . . ?
C12 N2 C10 110.8(15) . . ?
C11 N2 Bi1 103.8(10) . . ?
C11 N2 C10 110.9(15) . . ?
C11 N2 C12 113.4(16) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 C42 C41 121.2(14) . . ?
C43 C42 C29 121.0(15) . . ?
C43 C42 C41 117.8(14) . . ?
C27 C28 C19 121.4(15) . . ?
C27 C28 C23 121.6(15) . . ?
C19 C28 C23 117.0(15) . . ?
C28 C27 C16 118.8(15) . . ?
C26 C27 C28 121.3(15) . . ?
C26 C27 C16 119.8(14) . . ?
C42 C29 Bi1 120.6(11) . . ?
C30 C29 Bi1 124.4(12) . . ?
C30 C29 C42 114.7(14) . . ?
C43 C32 C31 116.8(15) . . ?
C43 C32 C33 120.8(16) . . ?
C33 C32 C31 122.3(16) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 C32 119.4(14) . . ?
C30 C31 H31 120.3 . . ?
C25 C24 H24 118.0 . . ?
C25 C24 C23 124.1(16) . . ?
C23 C24 H24 118.0 . . ?
C1 C2 C7 121.8(14) . . ?
C3 C2 C1 119.2(15) . . ?
C3 C2 C7 118.7(14) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.1(16) . . ?
C33 C34 H34 120.0 . . ?
C18 C19 C28 118.2(15) . . ?
C18 C19 C20 122.5(16) . . ?
C20 C19 C28 119.3(16) . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.3(16) . . ?
C15 C14 H14 118.4 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(16) . . ?
C26 C25 H25 120.2 . . ?
C29 C30 H30 117.0 . . ?
C31 C30 C29 125.9(15) . . ?
C31 C30 H30 117.0 . . ?
C41 C40 H40 119.0 . . ?
C41 C40 C39 122.0(16) . . ?
C39 C40 H40 119.0 . . ?
C42 C43 C44 119.4(15) . . ?
C32 C43 C42 121.7(16) . . ?
C32 C43 C44 118.9(15) . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.9(18) . . ?
C21 C22 H22 120.1 . . ?
C2 C1 Bi1 120.8(11) . . ?
C2 C1 C6 118.3(14) . . ?
C6 C1 Bi1 120.5(11) . . ?
C42 C41 H41 118.5 . . ?
C40 C41 C42 123.1(15) . . ?
C40 C41 H41 118.5 . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
N2 C10 C6 111.6(14) . . ?
H10A C10 H10B 108.0 . . ?
C6 C10 H10A 109.3 . . ?
C6 C10 H10B 109.3 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.5(16) . . ?
C17 C18 H18 119.8 . . ?
C1 C6 C10 120.9(14) . . ?
C5 C6 C1 120.1(15) . . ?
C5 C6 C10 119.1(15) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(16) . . ?
C34 C35 C36 121.1(16) . . ?
C34 C35 C44 120.3(16) . . ?
C36 C35 C44 118.6(16) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.7(16) . . ?
C37 C36 H36 120.6 . . ?
C28 C23 C24 115.0(15) . . ?
C22 C23 C28 122.4(17) . . ?
C22 C23 C24 122.5(16) . . ?
C13 C26 C25 121.2(13) . . ?
C27 C26 C13 120.7(14) . . ?
C27 C26 C25 118.0(15) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.3(16) . . ?
C16 C15 H15 120.8 . . ?
C44 C39 C40 115.2(14) . . ?
C38 C39 C40 125.3(17) . . ?
C38 C39 C44 119.5(16) . . ?
C6 C5 C4 121.0(16) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C18 C17 H17 118.5 . . ?
C18 C17 C16 123.1(17) . . ?
C16 C17 H17 118.5 . . ?
C43 C44 C39 122.4(15) . . ?
C35 C44 C43 119.1(15) . . ?
C35 C44 C39 118.5(15) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(17) . . ?
C34 C33 H33 119.7 . . ?
C39 C38 H38 118.9 . . ?
C39 C38 C37 122.2(19) . . ?
C37 C38 H38 118.9 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C27 C16 C17 118.0(16) . . ?
C15 C16 C27 119.6(15) . . ?
C15 C16 C17 122.3(16) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.5(18) . . ?
C38 C37 H37 118.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C7 C2 111.8(13) . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C2 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 119.9(17) . . ?
C20 C21 H21 120.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(16) . . ?
C4 C3 H3 119.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(17) . . ?
C21 C20 H20 119.3 . . ?
Cl4 C46 Cl3 112.7(11) . . ?
Cl4 C46 H46A 109.1 . . ?
Cl4 C46 H46B 109.1 . . ?
Cl3 C46 H46A 109.1 . . ?
Cl3 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
Cl1 C45 H45A 109.4 . . ?
Cl1 C45 H45B 109.4 . . ?
Cl2 C45 Cl1 111(2) . . ?
Cl2 C45 H45A 109.4 . . ?
Cl2 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?

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
Bi1 C13 C14 C15 -179.0(12) . . . . ?
Bi1 C13 C26 C27 179.3(11) . . . . ?
Bi1 C13 C26 C25 -3(2) . . . . ?
Bi1 N2 C10 C6 41.8(15) . . . . ?
Bi1 C29 C30 C31 -175.1(12) . . . . ?
Bi1 C1 C6 C10 -1(2) . . . . ?
Bi1 C1 C6 C5 178.4(13) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
N2 C10 C6 C1 -34(2) . . . . ?
N2 C10 C6 C5 146.2(16) . . . . ?
C8 N1 C7 C2 64.8(17) . . . . ?
C42 C29 C30 C31 -1(2) . . . . ?
C42 C43 C44 C35 176.4(14) . . . . ?
C42 C43 C44 C39 -4(2) . . . . ?
C28 C27 C26 C13 -174.9(15) . . . . ?
C28 C27 C26 C25 7(2) . . . . ?
C28 C27 C16 C15 177.5(15) . . . . ?
C28 C27 C16 C17 -2(2) . . . . ?
C28 C19 C18 C17 -2(2) . . . . ?
C28 C19 C20 C21 0(3) . . . . ?
C27 C28 C19 C18 1(2) . . . . ?
C27 C28 C19 C20 -178.5(15) . . . . ?
C27 C28 C23 C24 0(2) . . . . ?
C27 C28 C23 C22 177.1(17) . . . . ?
C29 C42 C43 C32 5(2) . . . . ?
C29 C42 C43 C44 -174.2(14) . . . . ?
C29 C42 C41 C40 175.7(15) . . . . ?
C32 C31 C30 C29 7(2) . . . . ?
C32 C43 C44 C35 -2(2) . . . . ?
C32 C43 C44 C39 177.5(14) . . . . ?
C31 C32 C43 C42 1(2) . . . . ?
C31 C32 C43 C44 -180.0(13) . . . . ?
C31 C32 C33 C34 178.5(15) . . . . ?
C24 C25 C26 C13 175.6(15) . . . . ?
C24 C25 C26 C27 -7(2) . . . . ?
C2 C1 C6 C10 172.0(15) . . . . ?
C2 C1 C6 C5 -8(2) . . . . ?
C34 C35 C36 C37 177.2(16) . . . . ?
C34 C35 C44 C43 2(2) . . . . ?
C34 C35 C44 C39 -178.1(14) . . . . ?
C19 C28 C27 C26 176.3(15) . . . . ?
C19 C28 C27 C16 1(2) . . . . ?
C19 C28 C23 C24 179.5(14) . . . . ?
C19 C28 C23 C22 -3(2) . . . . ?
C19 C18 C17 C16 0(3) . . . . ?
C14 C13 C26 C27 -3(2) . . . . ?
C14 C13 C26 C25 174.6(15) . . . . ?
C14 C15 C16 C27 -2(2) . . . . ?
C14 C15 C16 C17 178.2(16) . . . . ?
C25 C24 C23 C28 1(3) . . . . ?
C25 C24 C23 C22 -176.5(18) . . . . ?
C40 C39 C44 C43 2(2) . . . . ?
C40 C39 C44 C35 -177.8(13) . . . . ?
C40 C39 C38 C37 179.8(16) . . . . ?
C43 C42 C29 Bi1 169.4(11) . . . . ?
C43 C42 C29 C30 -5(2) . . . . ?
C43 C42 C41 C40 -2(2) . . . . ?
C43 C32 C31 C30 -7(2) . . . . ?
C43 C32 C33 C34 -6(2) . . . . ?
C22 C21 C20 C19 -1(3) . . . . ?
C1 C2 C7 N1 39(2) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C1 C6 C5 C4 3(3) . . . . ?
C41 C42 C29 Bi1 -8.0(19) . . . . ?
C41 C42 C29 C30 178.1(14) . . . . ?
C41 C42 C43 C32 -178.1(14) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C41 C40 C39 C44 -1(2) . . . . ?
C41 C40 C39 C38 -178.1(16) . . . . ?
C10 C6 C5 C4 -177.5(16) . . . . ?
C18 C19 C20 C21 -179.4(16) . . . . ?
C18 C17 C16 C27 2(3) . . . . ?
C18 C17 C16 C15 -178.0(17) . . . . ?
C35 C34 C33 C32 6(3) . . . . ?
C35 C36 C37 C38 2(3) . . . . ?
C36 C35 C44 C43 178.7(14) . . . . ?
C36 C35 C44 C39 -1(2) . . . . ?
C23 C28 C27 C26 -4(2) . . . . ?
C23 C28 C27 C16 -179.3(15) . . . . ?
C23 C28 C19 C18 -178.5(15) . . . . ?
C23 C28 C19 C20 2(2) . . . . ?
C23 C24 C25 C26 3(3) . . . . ?
C23 C22 C21 C20 0(3) . . . . ?
C26 C13 C14 C15 3(2) . . . . ?
C26 C27 C16 C15 2(2) . . . . ?
C26 C27 C16 C17 -177.9(15) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C39 C38 C37 C36 -4(3) . . . . ?
C5 C4 C3 C2 -9(3) . . . . ?
C44 C35 C36 C37 0(2) . . . . ?
C44 C39 C38 C37 3(2) . . . . ?
C33 C32 C31 C30 168.3(15) . . . . ?
C33 C32 C43 C42 -174.1(15) . . . . ?
C33 C32 C43 C44 5(2) . . . . ?
C33 C34 C35 C36 179.7(16) . . . . ?
C33 C34 C35 C44 -3(2) . . . . ?
C38 C39 C44 C43 179.9(15) . . . . ?
C38 C39 C44 C35 0(2) . . . . ?
C12 N2 C10 C6 165.6(15) . . . . ?
C16 C27 C26 C13 0(2) . . . . ?
C16 C27 C26 C25 -177.4(14) . . . . ?
C9 N1 C7 C2 -174.6(13) . . . . ?
C7 C2 C1 Bi1 3.8(19) . . . . ?
C7 C2 C1 C6 -169.4(14) . . . . ?
C7 C2 C3 C4 178.3(15) . . . . ?
C21 C22 C23 C28 2(3) . . . . ?
C21 C22 C23 C24 179.6(17) . . . . ?
C11 N2 C10 C6 -67.5(18) . . . . ?
C3 C2 C1 Bi1 178.4(11) . . . . ?
C3 C2 C1 C6 5(2) . . . . ?
C3 C2 C7 N1 -136.1(14) . . . . ?
C3 C4 C5 C6 6(3) . . . . ?
C20 C19 C18 C17 177.9(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, pentane'
####################################################################### 
# 
# 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_mmg17-2
_database_code_depnum_ccdc_archive 'CCDC 2377089'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mmg17-2             
;
PROBLEM: Check Calcd Resid. Dens.  1.80Ang From C8              3.47 eA-3
RESPONSE: The Bi-atom causes problems in the absorption correction. Consequently residual electron densities are present around the Bi-Atom, there is no indication of an overseen disorder.
;
_vrf_PLAT972_mmg17-2             
;
PROBLEM: Check Calcd Resid. Dens.  0.76Ang From Bi1            -2.61 eA-3
RESPONSE: The Bi-atom causes problems in the absorption correction. Consequently residual electron densities are present around the Bi-Atom, there is no indication of an overseen disorder.
;
# Added during the CSD deposition process: Monday 12 August 2024 03:31 PM
# end Validation Reply Form

_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H31 Bi Cl2 N2, C5 H12'
_chemical_formula_sum            'C31 H43 Bi Cl2 N2'
_chemical_formula_weight         723.55
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

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

_cell_length_a                   8.0167(3)
_cell_length_b                   13.3464(5)
_cell_length_c                   15.4903(6)
_cell_angle_alpha                113.090(3)
_cell_angle_beta                 92.143(3)
_cell_angle_gamma                98.505(3)
_cell_volume                     1499.52(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11906
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      1.72
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    6.079
_exptl_absorpt_correction_T_max  0.0928
_exptl_absorpt_correction_T_min  0.0589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0300
-3 -6 2 0.0350
2 5 -2 0.0950
0 1 6 0.0390
6 -5 1 0.0150
-6 5 -1 0.0550

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13209
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.719
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
 224 frames, detector distance = 80 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'Sealed Mo X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.768
_reflns_d_resolution_low         11.844
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                5518
_reflns_number_total             6856
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.434
_refine_diff_density_min         -2.982
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.140
_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)+(0.0133P)²+30.3202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C29(H29A,H29B), C30(H30A,H30B), C7(H7A,H7B), C28(H28A,H28B)
1.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C15(H15), C14(H14), C13(H13), C17(H17)
1.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C26(H26A,H26B,
 H26C), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.22840(5) 0.44672(3) 0.89939(3) 0.02730(11) Uani 1 1 d . . . . .
Cl1 Cl 0.5455(3) 0.5497(2) 0.89384(17) 0.0316(5) Uani 1 1 d . . . . .
Cl2 Cl -0.0861(3) 0.3430(2) 0.89001(18) 0.0337(5) Uani 1 1 d . . . . .
N1 N 0.2943(11) 0.2574(8) 0.8545(7) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.1422(10) 0.5801(6) 0.8350(6) 0.0291(18) Uani 1 1 d . . . . .
C1 C 0.2149(12) 0.3672(8) 0.7421(7) 0.028(2) Uani 1 1 d . . . . .
C12 C 0.1936(14) 0.6965(8) 0.8998(7) 0.033(2) Uani 1 1 d . . . . .
H12A H 0.126907 0.712754 0.953917 0.050 Uiso 1 1 calc R U . . .
H12B H 0.173922 0.743844 0.866910 0.050 Uiso 1 1 calc R U . . .
H12C H 0.314347 0.710706 0.921951 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2427(14) 0.2028(9) 0.9178(7) 0.035(2) Uani 1 1 d . . . . .
H9A H 0.309312 0.242758 0.979497 0.052 Uiso 1 1 calc R U . . .
H9B H 0.262494 0.126282 0.890701 0.052 Uiso 1 1 calc R U . . .
H9C H 0.121909 0.202934 0.925458 0.052 Uiso 1 1 calc R U . . .
C11 C -0.0443(13) 0.5554(9) 0.8107(8) 0.035(2) Uani 1 1 d . . . . .
H11A H -0.075604 0.484845 0.755792 0.052 Uiso 1 1 calc R U . . .
H11B H -0.079915 0.614589 0.795966 0.052 Uiso 1 1 calc R U . . .
H11C H -0.100572 0.550657 0.864424 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2748(12) 0.1288(8) 0.2524(7) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.2806(13) 0.0832(8) 0.1452(7) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.2266(13) 0.5584(8) 0.7474(7) 0.030(2) Uani 1 1 d . . . . .
H10A H 0.345547 0.597831 0.763880 0.037 Uiso 1 1 calc R U . . .
H10B H 0.168224 0.587529 0.707195 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2340(12) 0.2741(8) 0.5487(7) 0.028(2) Uani 1 1 d . . . . .
C21 C 0.2810(13) 0.2445(8) 0.3007(7) 0.029(2) Uani 1 1 d . . . . .
H21 H 0.293461 0.289949 0.266229 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2239(13) 0.4361(8) 0.6928(7) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.2596(14) 0.0662(8) 0.3042(7) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.258364 -0.011036 0.272927 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1290(15) 0.1114(10) 0.0993(8) 0.042(3) Uani 1 1 d . . . . .
H26A H 0.022509 0.078050 0.114052 0.064 Uiso 1 1 calc R U . . .
H26B H 0.131935 0.082056 0.030781 0.064 Uiso 1 1 calc R U . . .
H26C H 0.136691 0.191893 0.124242 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2492(13) 0.2256(8) 0.4493(7) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.2220(14) 0.2049(8) 0.5997(7) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.2459(13) 0.1105(8) 0.4013(7) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.2691(13) 0.2928(8) 0.3974(7) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.2365(12) 0.3891(8) 0.5946(7) 0.029(2) Uani 1 1 d . . . . .
C8 C 0.4787(15) 0.2640(9) 0.8476(8) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.512766 0.301684 0.806354 0.059 Uiso 1 1 calc R U . . .
H8B H 0.505407 0.189170 0.821360 0.059 Uiso 1 1 calc R U . . .
H8C H 0.540064 0.305604 0.910579 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2267(14) 0.0437(8) 0.4548(7) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.222140 -0.033927 0.423436 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2556(15) 0.4554(8) 0.5402(7) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.256355 0.532644 0.570458 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2137(13) 0.2555(9) 0.6974(7) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.2149(15) 0.0879(9) 0.5482(8) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.201474 0.040740 0.581089 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4426(14) 0.1365(10) 0.1204(8) 0.039(2) Uani 1 1 d . . . . .
H24A H 0.449770 0.217020 0.146918 0.058 Uiso 1 1 calc R U . . .
H24B H 0.441396 0.108742 0.051677 0.058 Uiso 1 1 calc R U . . .
H24C H 0.540903 0.118072 0.146783 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2726(14) 0.4095(8) 0.4465(7) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.287041 0.455614 0.412748 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7483(14) 0.2040(9) 0.4667(8) 0.037(2) Uani 1 1 d . . . . .
H29A H 0.849105 0.178192 0.483814 0.044 Uiso 1 1 calc R U . . .
H29B H 0.649465 0.143976 0.452633 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7748(15) 0.2251(10) 0.3792(9) 0.044(3) Uani 1 1 d . . . . .
H30A H 0.875186 0.283981 0.392831 0.053 Uiso 1 1 calc R U . . .
H30B H 0.675120 0.252346 0.362795 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8005(16) 0.1241(10) 0.2957(8) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.814975 0.142828 0.240927 0.066 Uiso 1 1 calc R U . . .
H31B H 0.701365 0.065488 0.281425 0.066 Uiso 1 1 calc R U . . .
H31C H 0.901894 0.098391 0.310373 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2685(18) -0.0409(9) 0.1035(8) 0.048(3) Uani 1 1 d . . . . .
H25A H 0.365612 -0.060094 0.130190 0.073 Uiso 1 1 calc R U . . .
H25B H 0.268880 -0.067946 0.034879 0.073 Uiso 1 1 calc R U . . .
H25C H 0.163122 -0.075238 0.118460 0.073 Uiso 1 1 calc R U . . .
C7 C 0.2020(16) 0.1876(10) 0.7578(7) 0.042(3) Uani 1 1 d . . . . .
H7A H 0.081577 0.163435 0.763532 0.050 Uiso 1 1 calc R U . . .
H7B H 0.253362 0.120762 0.727395 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7187(16) 0.3055(9) 0.5509(8) 0.044(3) Uani 1 1 d . . . . .
H28A H 0.818698 0.365071 0.566243 0.053 Uiso 1 1 calc R U . . .
H28B H 0.619363 0.332477 0.533593 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6883(16) 0.2818(10) 0.6375(9) 0.050(3) Uani 1 1 d . . . . .
H27A H 0.595999 0.218402 0.621307 0.075 Uiso 1 1 calc R U . . .
H27B H 0.657265 0.346811 0.687144 0.075 Uiso 1 1 calc R U . . .
H27C H 0.791877 0.264818 0.660173 0.075 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 Cl1 2.726(2) . ?
Bi1 Cl2 2.660(3) . ?
Bi1 N1 2.489(9) . ?
Bi1 N2 2.519(8) . ?
Bi1 C1 2.235(10) . ?
N1 C9 1.472(13) . ?
N1 C8 1.478(14) . ?
N1 C7 1.508(14) . ?
N2 C12 1.466(12) . ?
N2 C11 1.483(13) . ?
N2 C10 1.484(12) . ?
C1 C6 1.403(13) . ?
C1 C2 1.374(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 C23 1.534(13) . ?
C22 C21 1.420(13) . ?
C22 C20 1.363(14) . ?
C23 C26 1.550(15) . ?
C23 C24 1.522(14) . ?
C23 C25 1.510(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C6 1.512(13) . ?
C4 C16 1.436(14) . ?
C4 C3 1.427(13) . ?
C4 C5 1.413(13) . ?
C21 H21 0.9500 . ?
C21 C19 1.393(14) . ?
C6 C5 1.414(13) . ?
C20 H20 0.9500 . ?
C20 C18 1.399(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 C18 1.416(13) . ?
C16 C19 1.418(14) . ?
C3 C2 1.403(14) . ?
C3 C13 1.439(14) . ?
C18 C15 1.433(14) . ?
C19 C17 1.435(13) . ?
C5 C14 1.439(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C13 1.345(14) . ?
C14 H14 0.9500 . ?
C14 C17 1.357(14) . ?
C2 C7 1.534(14) . ?
C13 H13 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 H17 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.504(16) . ?
C29 C28 1.525(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.505(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.515(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Cl2 Bi1 Cl1 175.32(8) . . ?
N1 Bi1 Cl1 97.4(2) . . ?
N1 Bi1 Cl2 82.6(2) . . ?
N1 Bi1 N2 143.9(3) . . ?
N2 Bi1 Cl1 82.18(19) . . ?
N2 Bi1 Cl2 95.05(19) . . ?
C1 Bi1 Cl1 86.2(3) . . ?
C1 Bi1 Cl2 89.4(3) . . ?
C1 Bi1 N1 72.1(3) . . ?
C1 Bi1 N2 71.8(3) . . ?
C9 N1 Bi1 115.7(6) . . ?
C9 N1 C8 109.8(8) . . ?
C9 N1 C7 108.0(8) . . ?
C8 N1 Bi1 108.0(6) . . ?
C8 N1 C7 108.6(9) . . ?
C7 N1 Bi1 106.6(7) . . ?
C12 N2 Bi1 113.6(6) . . ?
C12 N2 C11 109.3(8) . . ?
C12 N2 C10 109.7(8) . . ?
C11 N2 Bi1 109.6(6) . . ?
C11 N2 C10 109.1(8) . . ?
C10 N2 Bi1 105.3(5) . . ?
C6 C1 Bi1 117.9(7) . . ?
C2 C1 Bi1 119.8(7) . . ?
C2 C1 C6 122.0(9) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C22 C23 117.3(9) . . ?
C20 C22 C23 124.9(9) . . ?
C20 C22 C21 117.8(9) . . ?
C22 C23 C26 109.2(8) . . ?
C24 C23 C22 110.8(8) . . ?
C24 C23 C26 107.6(9) . . ?
C25 C23 C22 111.2(9) . . ?
C25 C23 C26 108.4(9) . . ?
C25 C23 C24 109.5(9) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
N2 C10 C6 111.5(8) . . ?
H10A C10 H10B 108.0 . . ?
C6 C10 H10A 109.3 . . ?
C6 C10 H10B 109.3 . . ?
C3 C4 C16 118.9(9) . . ?
C5 C4 C16 119.7(9) . . ?
C5 C4 C3 121.4(9) . . ?
C22 C21 H21 119.3 . . ?
C19 C21 C22 121.4(9) . . ?
C19 C21 H21 119.3 . . ?
C1 C6 C10 118.7(9) . . ?
C1 C6 C5 118.7(9) . . ?
C5 C6 C10 122.6(9) . . ?
C22 C20 H20 118.5 . . ?
C22 C20 C18 123.1(9) . . ?
C18 C20 H20 118.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C16 C4 121.0(9) . . ?
C18 C16 C19 118.7(9) . . ?
C19 C16 C4 120.3(8) . . ?
C4 C3 C13 118.5(9) . . ?
C2 C3 C4 117.5(9) . . ?
C2 C3 C13 123.9(9) . . ?
C20 C18 C16 119.3(9) . . ?
C20 C18 C15 122.6(9) . . ?
C16 C18 C15 118.1(9) . . ?
C21 C19 C16 119.7(9) . . ?
C21 C19 C17 121.9(9) . . ?
C16 C19 C17 118.4(9) . . ?
C4 C5 C6 119.2(9) . . ?
C4 C5 C14 118.9(9) . . ?
C6 C5 C14 121.9(9) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C15 H15 119.1 . . ?
C13 C15 C18 121.7(9) . . ?
C13 C15 H15 119.1 . . ?
C5 C14 H14 119.4 . . ?
C17 C14 C5 121.2(9) . . ?
C17 C14 H14 119.4 . . ?
C1 C2 C3 121.2(9) . . ?
C1 C2 C7 117.8(9) . . ?
C3 C2 C7 121.0(10) . . ?
C3 C13 H13 119.2 . . ?
C15 C13 C3 121.7(10) . . ?
C15 C13 H13 119.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C17 H17 119.3 . . ?
C14 C17 C19 121.5(9) . . ?
C14 C17 H17 119.3 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C30 C29 C28 113.6(9) . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C29 C30 C31 113.4(10) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C7 C2 109.4(9) . . ?
N1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C2 C7 H7A 109.8 . . ?
C2 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C27 C28 C29 112.7(10) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Bi1 N1 C7 C2 39.9(10) . . . . ?
Bi1 N2 C10 C6 39.2(9) . . . . ?
Bi1 C1 C6 C10 -5.3(12) . . . . ?
Bi1 C1 C6 C5 172.4(7) . . . . ?
Bi1 C1 C2 C3 -173.7(8) . . . . ?
Bi1 C1 C2 C7 6.6(13) . . . . ?
N2 C10 C6 C1 -26.3(13) . . . . ?
N2 C10 C6 C5 156.1(9) . . . . ?
C1 C6 C5 C4 2.1(14) . . . . ?
C1 C6 C5 C14 -176.5(10) . . . . ?
C1 C2 C7 N1 -33.6(14) . . . . ?
C12 N2 C10 C6 161.8(8) . . . . ?
C9 N1 C7 C2 164.8(9) . . . . ?
C11 N2 C10 C6 -78.4(10) . . . . ?
C22 C21 C19 C16 -0.4(15) . . . . ?
C22 C21 C19 C17 -179.0(10) . . . . ?
C22 C20 C18 C16 -0.6(16) . . . . ?
C22 C20 C18 C15 178.7(10) . . . . ?
C23 C22 C21 C19 177.2(9) . . . . ?
C23 C22 C20 C18 -176.5(10) . . . . ?
C10 C6 C5 C4 179.6(9) . . . . ?
C10 C6 C5 C14 1.1(16) . . . . ?
C4 C16 C18 C20 179.5(9) . . . . ?
C4 C16 C18 C15 0.1(15) . . . . ?
C4 C16 C19 C21 -179.0(9) . . . . ?
C4 C16 C19 C17 -0.4(15) . . . . ?
C4 C3 C2 C1 0.8(16) . . . . ?
C4 C3 C2 C7 -179.5(10) . . . . ?
C4 C3 C13 C15 2.9(17) . . . . ?
C4 C5 C14 C17 -0.6(16) . . . . ?
C21 C22 C23 C26 -59.0(12) . . . . ?
C21 C22 C23 C24 59.4(12) . . . . ?
C21 C22 C23 C25 -178.5(10) . . . . ?
C21 C22 C20 C18 1.6(16) . . . . ?
C21 C19 C17 C14 177.9(10) . . . . ?
C6 C1 C2 C3 0.3(16) . . . . ?
C6 C1 C2 C7 -179.5(10) . . . . ?
C6 C5 C14 C17 178.0(10) . . . . ?
C20 C22 C23 C26 119.2(11) . . . . ?
C20 C22 C23 C24 -122.5(11) . . . . ?
C20 C22 C23 C25 -0.4(15) . . . . ?
C20 C22 C21 C19 -1.1(15) . . . . ?
C20 C18 C15 C13 179.5(11) . . . . ?
C16 C4 C3 C2 177.7(9) . . . . ?
C16 C4 C3 C13 -3.9(15) . . . . ?
C16 C4 C5 C6 -179.1(9) . . . . ?
C16 C4 C5 C14 -0.5(14) . . . . ?
C16 C18 C15 C13 -1.1(16) . . . . ?
C16 C19 C17 C14 -0.7(16) . . . . ?
C3 C4 C16 C18 2.4(15) . . . . ?
C3 C4 C16 C19 -177.2(9) . . . . ?
C3 C4 C5 C6 -1.1(15) . . . . ?
C3 C4 C5 C14 177.6(10) . . . . ?
C3 C2 C7 N1 146.7(10) . . . . ?
C18 C16 C19 C21 1.4(15) . . . . ?
C18 C16 C19 C17 -179.9(9) . . . . ?
C18 C15 C13 C3 -0.4(18) . . . . ?
C19 C16 C18 C20 -1.0(15) . . . . ?
C19 C16 C18 C15 179.7(10) . . . . ?
C5 C4 C16 C18 -179.5(9) . . . . ?
C5 C4 C16 C19 0.9(15) . . . . ?
C5 C4 C3 C2 -0.3(15) . . . . ?
C5 C4 C3 C13 178.1(10) . . . . ?
C5 C14 C17 C19 1.1(17) . . . . ?
C8 N1 C7 C2 -76.3(11) . . . . ?
C2 C1 C6 C10 -179.4(10) . . . . ?
C2 C1 C6 C5 -1.7(15) . . . . ?
C2 C3 C13 C15 -178.7(11) . . . . ?
C13 C3 C2 C1 -177.6(11) . . . . ?
C13 C3 C2 C7 2.1(17) . . . . ?
C30 C29 C28 C27 178.7(10) . . . . ?
C28 C29 C30 C31 -178.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, pentane'
_exptl_crystal_preparation       Luminescent
