# 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. 
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#######################################################################

data_sg-330
_database_code_depnum_ccdc_archive 'CCDC 2348036'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-05-30
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
3. Rigid body (RIGU) restrains
 O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C00Z(H00Z), C012(H012), C016(H016), C01N(H01N)
4.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C01D(H01,H)
4.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00P(H00P), C00T(H00T), C00U(H00U), C013(H013),
 C017(H017), C01A(H01Z), C01J(H1), C01L(H3), C01M(H4), C01V(H01V), C029(H029),
 C02E(H12), C02G(H15), C02H(H20), C02I(H16), C02L(H21), C02M(H25), C02N(H22),
 C02O(H23), C02Q(H17), C02R(H27), C02S(H26), C02T(H28), C02U(H24), C02Y(H19),
 C031(H031), C032(H032), C033(H033), C034(H034), C035(H035), C039(H039),
 C03A(H03J)
4.d Idealised Me refined as rotating group:
 C00S(H00C,H00D,H00E), C00X(H00F,H00G,H00H), C00Y(H00I,H00K,H00M), C018(H01A,
 H01B,H01C), C01E(H01D,H01E,H01F), C01H(H01G,H01H,H01I), C01I(H01J,H01K,H01L),
 C01K(H2,HA,HB), C01O(H5,HC,HD), C01Q(H6,HE,HF), C01S(H7,HG,HH), C01T(H01M,H01O,
 H01P), C01U(H01Q,H01R,H01S), C01W(H01T,H01U,H01W), C01X(H01X,H01Y,HI), C01Y(H8,
 HJ,HK), C020(H02S,H02T,H02U), C021(H02V,H02W,H02X), C023(H02A,H02B,H02C),
 C024(H02D,H02E,H02F), C025(H02Y,HL,HM), C026(H02G,H02H,H02I), C027(H02Z,HN,HO),
  C028(H02,HP,HQ), C02A(H02J,H02K,H02L), C02B(H9,HR,HS), C02C(H10,HT,HU),
 C02D(H11,HV,HW), C02F(H02M,H02N,H02O), C02J(H13,HX,HY), C02K(H02P,H02Q,H02R),
 C02W(H14,HZ,H29), C02X(H18,H30,H31), C030(H03A,H03B,H03C), C037(H03G,H03H,
 H03I), C038(H03D,H03E,H03F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C50 H75 Bi Br N3 O0.99 Si2'
_chemical_formula_moiety         'C36 H59 Bi Br N3 O Si2, 2(C7 H8)'
_chemical_formula_weight         1079.02
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_vrf_DIFMX02_sg-330              
;PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: This alert is due to heavy bismuth atom.
;
_vrf_PLAT097_sg-330              
;PROBLEM: Large Reported Max.  (Positive) Residual Density      10.77 eA-3  
RESPONSE: This alert is due to heavy bismuth atom.
;
_vrf_PLAT342_sg-330              
;PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02189 Ang.  
RESPONSE: This alert is due to heavy bismuth atom.
;
_vrf_PLAT934_sg-330              
;PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: This alert is due to heavy bismuth atom.
;
_vrf_PLAT971_sg-330              
;PROBLEM: Check Calcd Resid. Dens.  1.05Ang From O1              9.72 eA-3  
RESPONSE: This alert is due to heavy bismuth atom.
;
_vrf_PLAT972_sg-330              
;PROBLEM: Check Calcd Resid. Dens.  1.42Ang From C01C           -4.80 eA-3  
RESPONSE: This alert is due to heavy bismuth atom.
;
_vrf_PLAT973_sg-330              
;PROBLEM: Check Calcd Positive Resid. Density on       Bi2       4.99 eA-3  
RESPONSE: This alert is due to heavy bismuth atom.
;
_vrf_PLAT975_sg-330              
;PROBLEM: Check Calcd Resid. Dens.  1.05Ang From O1      .       9.72 eA-3  
RESPONSE: This alert is due to heavy bismuth atom.
;
_vrf_PLAT976_sg-330              
;PROBLEM: Check Calcd Resid. Dens.  0.58Ang From O1      .      -3.42 eA-3  
RESPONSE: This alert is due to heavy bismuth atom.
;
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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.
;

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                   20.4928(3)
_cell_length_b                   14.7259(2)
_cell_length_c                   34.2124(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.7800(10)
_cell_angle_gamma                90
_cell_volume                     10272.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    26784
_cell_measurement_theta_min      2.5840
_cell_measurement_theta_max      68.1450
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             4399
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    8.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.21a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.097
_shelx_estimated_absorpt_T_max   0.592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.15
_diffrn_ambient_environment      ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            HyPix3000
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -28.00   0.50    3.22    --  -41.33 -27.00  33.00  166
  2  ω    -32.00  28.00   0.50    3.22    --  -41.33  27.00-163.00  120
  3  ω    -28.00  33.00   0.50    3.22    --   41.33 -27.00  33.00  122
  4  ω     85.00 123.00   0.50   12.88    --   96.67  59.00-120.00   76
  5  ω   -152.00 -69.00   0.50   12.88    --  -82.50 -27.00  33.00  166
  6  ω     83.00 166.00   0.50   12.88    --   96.67  27.00-163.00  166
  7  ω    -61.00  26.00   0.50    3.22    --  -41.33  54.00-120.00  174
  8  ω    -79.00   4.00   0.50    3.22    --  -41.33 104.00 -30.00  166
  9  ω    -37.00  27.00   0.50    3.22    --  -41.33  32.00 -90.00  128
 10  ω    -28.00  30.00   0.50    3.22    --  -41.33  21.00-180.00  116
 11  ω     18.00 109.00   0.50    3.22    --   41.33  65.00   0.00  182
 12  ω     21.00 108.00   0.50    3.22    --   41.33  54.00 -60.00  174
 13  ω     41.00 100.00   0.50    3.22    --   41.33-138.00 120.00  118
 14  ω     41.00 100.00   0.50    3.22    --   41.33-138.00-180.00  118
 15  ω    -47.00 -15.00   0.50   12.88    --  -82.50  42.00-120.00   64
 16  ω    -47.00 -15.00   0.50   12.88    --  -82.50  42.00-180.00   64
 17  ω    -80.00  -9.00   0.50   12.88    --  -82.50  96.00-150.00  142
 18  ω    -47.00 -15.00   0.50   12.88    --  -82.50  42.00 -30.00   64
 19  ω     99.00 164.00   0.50   12.88    --   96.67 117.00  90.00  130
 20  ω     99.00 164.00   0.50   12.88    --   96.67 117.00   0.00  130
 21  ω     29.00  68.00   0.50   12.88    --   96.67 -59.00 -90.00   78
 22  ω     75.00 164.00   0.50   12.88    --   96.67  59.00 -90.00  178
 23  ω     85.00 164.00   0.50   12.88    --   96.67  59.00-120.00  158
 24  ω    135.00 164.00   0.50   12.88    --   96.67  59.00-120.00   58
 25  ω     31.00  57.00   0.50   12.88    --   96.67 -50.00 -30.00   52
 26  ω     53.00 127.00   0.50   12.88    --   96.67-145.00  30.00  148
 27  ω    116.00 142.00   0.50   12.88    --   96.67 117.00  30.00   52
 28  ω     80.00 121.00   0.50   12.88    --   96.67  42.00 150.00   82
 29  ω    136.00 162.00   0.50   12.88    --   96.67  42.00 150.00   52
 30  ω     35.00 105.00   0.50   12.88    --   96.67 -77.00-180.00  140
 31  ω     87.00 144.00   0.50   12.88    --   96.67  33.00 -30.00  114
 32  ω    114.00 159.00   0.50   12.88    --   96.67 117.00-150.00   90
 33  ω     90.00 160.00   0.50   12.88    --   96.67  59.00-150.00  140
 34  ω     30.00  55.00   0.50   12.88    --   96.67 -50.00-120.00   50
 35  ω     30.00  56.00   0.50   12.88    --   96.67 -50.00  30.00   52
 36  ω     31.00  63.00   0.50   12.88    --   96.67 -59.00  90.00   64
 37  ω     40.00  82.00   0.50   12.88    --   96.67 -68.00-120.00   84
;
_diffrn_reflns_number            71954
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         68.418
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18574
_reflns_number_gt                14414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'CrysAlisPro 1.171.42.21a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.21a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.21a (Rigaku OD, 2021)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1484P)²+285.2774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18574
_refine_ls_number_parameters     1082
_refine_ls_number_restraints     1604
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_ref         0.2740
_refine_ls_wR_factor_gt          0.2617
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         10.766
_refine_diff_density_min         -4.153
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Bi2 Bi 0.47751(2) 0.37081(3) 0.64173(2) 0.01791(15) Uani 1 1 d . . . . .
Bi1 Bi 1.02289(2) 0.06488(3) 0.85850(2) 0.01866(15) Uani 1 1 d . . . . .
Br2 Br 0.43902(6) 0.51443(8) 0.68883(4) 0.0258(3) Uani 1 1 d . . . . .
Br1 Br 1.06142(6) -0.08340(9) 0.81370(4) 0.0279(3) Uani 1 1 d . . . . .
Si2 Si 0.87720(15) -0.0548(2) 0.83900(10) 0.0252(6) Uani 1 1 d . U . . .
Si3 Si 0.62267(15) 0.4912(2) 0.66193(10) 0.0235(6) Uani 1 1 d . U . . .
Si4 Si 0.57057(16) 0.4437(2) 0.57736(10) 0.0263(6) Uani 1 1 d . U . . .
Si1 Si 0.93297(16) -0.0088(3) 0.92366(10) 0.0295(6) Uani 1 1 d . U . . .
O2 O 0.4971(4) 0.2355(5) 0.6132(2) 0.0219(10) Uani 1 1 d . U . . .
O1 O 1.0027(4) 0.2040(6) 0.8863(2) 0.0244(11) Uani 0.98(2) 1 d . U . A 1
N2 N 1.0106(5) 0.1662(7) 0.7715(3) 0.0231(9) Uani 1 1 d . U . . .
N5 N 0.4900(4) 0.2674(7) 0.7282(3) 0.0220(8) Uani 1 1 d . U . . .
N4 N 0.5658(5) 0.4376(7) 0.6281(3) 0.0244(8) Uani 1 1 d . U . . .
N3 N 0.9311(5) 0.2030(7) 0.8043(3) 0.0230(9) Uani 1 1 d . U . . .
N1 N 0.9340(5) -0.0014(7) 0.8727(3) 0.0270(8) Uani 1 1 d . U . . .
N6 N 0.5698(4) 0.2305(7) 0.6950(3) 0.0214(9) Uani 1 1 d . U . . .
C00J C 0.5222(5) 0.1922(8) 0.7476(4) 0.0221(10) Uani 1 1 d . U . . .
H00J H 0.510971 0.163182 0.770832 0.027 Uiso 1 1 calc R U . . .
C00K C 0.9654(6) 0.2745(9) 0.8884(4) 0.0252(9) Uani 1 1 d . U . . .
C00L C 0.8614(6) 0.3535(9) 0.8689(4) 0.0261(10) Uani 1 1 d . U . . .
H00L H 0.821205 0.356130 0.852430 0.031 Uiso 1 1 calc R U . . .
C00M C 0.9042(6) 0.2816(9) 0.8647(4) 0.0248(9) Uani 1 1 d . U . . .
C00N C 0.6229(6) 0.0115(8) 0.6043(4) 0.0244(9) Uani 1 1 d . U . . .
C00O C 0.6150(5) 0.2278(8) 0.6639(3) 0.0215(9) Uani 1 1 d . U . . .
H00A H 0.660299 0.217211 0.675988 0.026 Uiso 1 1 calc R U . . .
H00B H 0.614004 0.287001 0.650186 0.026 Uiso 1 1 calc R U . . .
C00P C 0.9783(5) 0.2386(8) 0.7519(4) 0.0234(10) Uani 1 1 d . U . . .
H00P H 0.989085 0.265616 0.728171 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.5352(5) 0.1600(8) 0.6118(4) 0.0225(9) Uani 1 1 d . U . . .
C00R C 1.1292(6) 0.1375(9) 0.7768(4) 0.0243(9) Uani 1 1 d . U . . .
C00S C 0.6108(6) 0.6159(8) 0.6619(4) 0.0263(16) Uani 1 1 d . U . . .
H00C H 0.611569 0.639236 0.635155 0.039 Uiso 1 1 calc R U . . .
H00D H 0.646062 0.644251 0.679198 0.039 Uiso 1 1 calc R U . . .
H00E H 0.568408 0.630143 0.671425 0.039 Uiso 1 1 calc R U . . .
C00T C 0.6380(6) 0.0817(8) 0.6309(4) 0.0230(10) Uani 1 1 d . U . . .
H00T H 0.678506 0.080047 0.647055 0.028 Uiso 1 1 calc R U . . .
C00U C 0.5716(5) 0.1705(8) 0.7266(3) 0.0218(10) Uani 1 1 d . U . . .
H00U H 0.602305 0.122829 0.732150 0.026 Uiso 1 1 calc R U . . .
C00V C 0.4339(5) 0.3118(8) 0.7431(4) 0.0233(9) Uani 1 1 d . U . . .
C00W C 0.3716(6) 0.2956(8) 0.7237(4) 0.0242(9) Uani 1 1 d . U . . .
C00X C 0.6189(6) 0.4532(9) 0.7135(4) 0.0253(15) Uani 1 1 d . U . . .
H00F H 0.575076 0.465087 0.721384 0.038 Uiso 1 1 calc R U . . .
H00G H 0.651612 0.486386 0.730861 0.038 Uiso 1 1 calc R U . . .
H00H H 0.628164 0.387918 0.715432 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.7926(6) -0.0221(9) 0.8507(4) 0.0274(16) Uani 1 1 d . U . . .
H00I H 0.785764 -0.043714 0.877097 0.041 Uiso 1 1 calc R U . . .
H00K H 0.759873 -0.049736 0.831453 0.041 Uiso 1 1 calc R U . . .
H00M H 0.788051 0.044110 0.849717 0.041 Uiso 1 1 calc R U . . .
C00Z C 1.1406(6) 0.2062(9) 0.8098(4) 0.0248(11) Uani 1 1 d . U . . .
H00Z H 1.097793 0.217628 0.820614 0.030 Uiso 1 1 calc R U . . .
C010 C 1.0547(6) 0.0655(9) 0.7238(4) 0.0249(9) Uani 1 1 d . U . . .
C011 C 0.9827(6) 0.3453(9) 0.9158(4) 0.0279(10) Uani 1 1 d . U . . .
C012 C 0.9878(6) 0.0521(9) 0.7017(4) 0.0264(11) Uani 1 1 d . U . . .
H012 H 0.954385 0.074863 0.718737 0.032 Uiso 1 1 calc R U . . .
C013 C 0.5591(6) 0.0148(8) 0.5851(4) 0.0239(10) Uani 1 1 d . U . . .
H013 H 0.544768 -0.036339 0.569631 0.029 Uiso 1 1 calc R U . . .
C014 C 0.5190(5) 0.2894(8) 0.6961(3) 0.0211(9) Uani 1 1 d . U . . .
C015 C 0.4462(6) 0.3651(8) 0.7762(4) 0.0245(9) Uani 1 1 d . U . . .
C016 C 0.3583(6) 0.2274(9) 0.6903(4) 0.0252(11) Uani 1 1 d . U . . .
H016 H 0.400673 0.215434 0.679036 0.030 Uiso 1 1 calc R U . . .
C017 C 0.3191(6) 0.3415(9) 0.7383(4) 0.0252(11) Uani 1 1 d . U . . .
H017 H 0.275928 0.334159 0.725705 0.030 Uiso 1 1 calc R U . . .
C018 C 0.4421(6) 0.1590(9) 0.5323(4) 0.0261(16) Uani 1 1 d . U . . .
H01A H 0.453702 0.217497 0.544783 0.039 Uiso 1 1 calc R U . . .
H01B H 0.397178 0.161924 0.519437 0.039 Uiso 1 1 calc R U . . .
H01C H 0.472418 0.145613 0.512652 0.039 Uiso 1 1 calc R U . . .
C019 C 1.0666(6) 0.1206(8) 0.7568(4) 0.0238(9) Uani 1 1 d . U . . .
C01A C 1.1814(6) 0.0932(9) 0.7622(4) 0.0249(11) Uani 1 1 d . U . . .
H01Z H 1.224569 0.102171 0.774627 0.030 Uiso 1 1 calc R U . . .
C01B C 0.5960(5) 0.1536(8) 0.6347(3) 0.0223(9) Uani 1 1 d . U . . .
C01C C 0.9819(5) 0.1438(8) 0.8037(3) 0.0225(9) Uani 1 1 d . U . . .
C01D C 0.8864(5) 0.2073(9) 0.8354(3) 0.0237(9) Uani 1 1 d . U . . .
H01 H 0.887304 0.148299 0.849376 0.028 Uiso 1 1 calc R U . . .
H H 0.841073 0.217317 0.823223 0.028 Uiso 1 1 calc R U . . .
C01E C 0.6067(6) 0.5539(9) 0.5624(4) 0.0291(16) Uani 1 1 d . U . . .
H01D H 0.578541 0.604222 0.568971 0.044 Uiso 1 1 calc R U . . .
H01E H 0.609916 0.553452 0.533974 0.044 Uiso 1 1 calc R U . . .
H01F H 0.650531 0.561475 0.576302 0.044 Uiso 1 1 calc R U . . .
C01F C 0.5149(6) 0.0861(8) 0.5866(4) 0.0235(9) Uani 1 1 d . U . . .
C01G C 0.6701(6) -0.0644(9) 0.5964(4) 0.0267(11) Uani 1 1 d . U . . .
C01H C 0.7349(6) -0.0570(9) 0.6227(4) 0.0284(17) Uani 1 1 d . U . . .
H01G H 0.764153 -0.106442 0.616488 0.043 Uiso 1 1 calc R U . . .
H01H H 0.726387 -0.061159 0.650288 0.043 Uiso 1 1 calc R U . . .
H01I H 0.755656 0.001488 0.618044 0.043 Uiso 1 1 calc R U . . .
C01I C 0.3934(6) 0.0971(9) 0.5916(4) 0.0276(16) Uani 1 1 d . U . . .
H01J H 0.400610 0.154923 0.605544 0.041 Uiso 1 1 calc R U . . .
H01K H 0.395152 0.047265 0.610706 0.041 Uiso 1 1 calc R U . . .
H01L H 0.350220 0.097784 0.576401 0.041 Uiso 1 1 calc R U . . .
C01J C 0.9289(5) 0.2631(9) 0.7727(3) 0.0234(10) Uani 1 1 d . U . . .
H1 H 0.898642 0.311434 0.767106 0.028 Uiso 1 1 calc R U . . .
C01K C 0.8821(6) -0.0169(9) 0.7871(4) 0.0267(16) Uani 1 1 d . U . . .
H2 H 0.873191 0.048410 0.784988 0.040 Uiso 1 1 calc R U . . .
HA H 0.849595 -0.049988 0.769546 0.040 Uiso 1 1 calc R U . . .
HB H 0.926122 -0.029263 0.779507 0.040 Uiso 1 1 calc R U . . .
C01L C 1.1717(6) 0.0357(9) 0.7296(4) 0.0255(11) Uani 1 1 d . U . . .
H3 H 1.208043 0.005204 0.720499 0.031 Uiso 1 1 calc R U . . .
C01M C 1.1095(6) 0.0229(9) 0.7105(4) 0.0253(11) Uani 1 1 d . U . . .
H4 H 1.103975 -0.015493 0.688126 0.030 Uiso 1 1 calc R U . . .
C01N C 0.5134(6) 0.3807(9) 0.7980(4) 0.0260(11) Uani 1 1 d . U . . .
H01N H 0.546118 0.358537 0.780375 0.031 Uiso 1 1 calc R U . . .
C01O C 0.8880(6) -0.1821(9) 0.8395(4) 0.0309(16) Uani 1 1 d . U . . .
H5 H 0.932386 -0.197227 0.833398 0.046 Uiso 1 1 calc R U . . .
HC H 0.855857 -0.209585 0.819849 0.046 Uiso 1 1 calc R U . . .
HD H 0.881246 -0.205703 0.865611 0.046 Uiso 1 1 calc R U . . .
C01P C 0.8761(6) 0.4214(9) 0.8965(4) 0.0276(10) Uani 1 1 d . U . . .
C01Q C 1.1636(6) 0.2947(9) 0.7930(4) 0.0288(17) Uani 1 1 d . U . . .
H6 H 1.206088 0.285115 0.782759 0.043 Uiso 1 1 calc R U . . .
HE H 1.168293 0.340843 0.813726 0.043 Uiso 1 1 calc R U . . .
HF H 1.131464 0.315169 0.771702 0.043 Uiso 1 1 calc R U . . .
C01R C 0.8276(6) 0.4986(9) 0.9041(4) 0.0292(11) Uani 1 1 d . U . . .
C01S C 1.0548(6) 0.2629(10) 0.9676(4) 0.0343(17) Uani 1 1 d . U . . .
H7 H 1.052701 0.207297 0.951736 0.051 Uiso 1 1 calc R U . . .
HG H 1.018806 0.263081 0.984383 0.051 Uiso 1 1 calc R U . . .
HH H 1.096816 0.265177 0.983998 0.051 Uiso 1 1 calc R U . . .
C01T C 0.3094(6) 0.2643(9) 0.6571(4) 0.0276(17) Uani 1 1 d . U . . .
H01M H 0.265482 0.266553 0.666094 0.041 Uiso 1 1 calc R U . . .
H01O H 0.308830 0.224355 0.634201 0.041 Uiso 1 1 calc R U . . .
H01P H 0.322653 0.325538 0.649981 0.041 Uiso 1 1 calc R U . . .
C01U C 0.3348(6) 0.1392(9) 0.7062(4) 0.0276(17) Uani 1 1 d . U . . .
H01Q H 0.367396 0.116746 0.726877 0.041 Uiso 1 1 calc R U . . .
H01R H 0.328910 0.094352 0.684944 0.041 Uiso 1 1 calc R U . . .
H01S H 0.292975 0.149005 0.717070 0.041 Uiso 1 1 calc R U . . .
C01V C 0.3294(6) 0.3969(9) 0.7707(4) 0.0258(11) Uani 1 1 d . U . . .
H01V H 0.293349 0.427734 0.780038 0.031 Uiso 1 1 calc R U . . .
C01W C 0.6854(6) -0.0605(9) 0.5538(4) 0.0294(16) Uani 1 1 d . U . . .
H01T H 0.707956 -0.003392 0.549188 0.044 Uiso 1 1 calc R U . . .
H01U H 0.644491 -0.063857 0.536401 0.044 Uiso 1 1 calc R U . . .
H01W H 0.713704 -0.111746 0.548443 0.044 Uiso 1 1 calc R U . . .
C01X C 0.5294(6) 0.4800(9) 0.8066(4) 0.0295(17) Uani 1 1 d . U . . .
H01X H 0.501970 0.502743 0.826300 0.044 Uiso 1 1 calc R U . . .
H01Y H 0.520948 0.515613 0.782395 0.044 Uiso 1 1 calc R U . . .
HI H 0.575772 0.485737 0.816609 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.8069(6) 0.4880(9) 0.9457(4) 0.0301(16) Uani 1 1 d . U . . .
H8 H 0.783760 0.430249 0.947660 0.045 Uiso 1 1 calc R U . . .
HJ H 0.777867 0.538229 0.951249 0.045 Uiso 1 1 calc R U . . .
HK H 0.845960 0.488807 0.964782 0.045 Uiso 1 1 calc R U . . .
C01Z C 1.0488(6) 0.3453(10) 0.9405(4) 0.0311(11) Uani 1 1 d . U . . .
C020 C 0.9733(6) -0.0487(9) 0.6929(4) 0.0290(17) Uani 1 1 d . U . . .
H02S H 1.000371 -0.069790 0.672632 0.043 Uiso 1 1 calc R U . . .
H02T H 0.926862 -0.056083 0.683500 0.043 Uiso 1 1 calc R U . . .
H02U H 0.983557 -0.084503 0.716867 0.043 Uiso 1 1 calc R U . . .
C021 C 1.1903(6) 0.1732(9) 0.8435(4) 0.0268(17) Uani 1 1 d . U . . .
H02V H 1.176567 0.113940 0.852820 0.040 Uiso 1 1 calc R U . . .
H02W H 1.192384 0.217039 0.865173 0.040 Uiso 1 1 calc R U . . .
H02X H 1.233750 0.167641 0.834078 0.040 Uiso 1 1 calc R U . . .
C022 C 0.4468(6) 0.0833(9) 0.5638(4) 0.0253(11) Uani 1 1 d . U . . .
C023 C 0.4315(6) -0.0093(9) 0.5435(4) 0.0281(17) Uani 1 1 d . U . . .
H02A H 0.385476 -0.010683 0.532480 0.042 Uiso 1 1 calc R U . . .
H02B H 0.439603 -0.058303 0.562716 0.042 Uiso 1 1 calc R U . . .
H02C H 0.459839 -0.017526 0.522289 0.042 Uiso 1 1 calc R U . . .
C024 C 0.7069(6) 0.4633(9) 0.6493(4) 0.0257(15) Uani 1 1 d . U . . .
H02D H 0.711249 0.397313 0.646804 0.038 Uiso 1 1 calc R U . . .
H02E H 0.739323 0.485510 0.670108 0.038 Uiso 1 1 calc R U . . .
H02F H 0.714306 0.492331 0.624359 0.038 Uiso 1 1 calc R U . . .
C025 C 1.1043(6) 0.3465(10) 0.9133(4) 0.0334(17) Uani 1 1 d . U . . .
H02Y H 1.146666 0.339352 0.929036 0.050 Uiso 1 1 calc R U . . .
HL H 1.103591 0.404352 0.899119 0.050 Uiso 1 1 calc R U . . .
HM H 1.097966 0.296434 0.894405 0.050 Uiso 1 1 calc R U . . .
C026 C 0.6205(6) 0.3485(9) 0.5608(4) 0.0304(16) Uani 1 1 d . U . . .
H02G H 0.665345 0.352889 0.573580 0.046 Uiso 1 1 calc R U . . .
H02H H 0.621324 0.351698 0.532201 0.046 Uiso 1 1 calc R U . . .
H02I H 0.601133 0.290557 0.567734 0.046 Uiso 1 1 calc R U . . .
C027 C 0.8594(6) 0.5905(10) 0.8996(4) 0.0336(17) Uani 1 1 d . U . . .
H02Z H 0.899650 0.594641 0.917596 0.050 Uiso 1 1 calc R U . . .
HN H 0.829013 0.638592 0.905713 0.050 Uiso 1 1 calc R U . . .
HO H 0.870197 0.597690 0.872481 0.050 Uiso 1 1 calc R U . . .
C028 C 0.7655(6) 0.4937(10) 0.8756(4) 0.0313(17) Uani 1 1 d . U . . .
H02 H 0.777295 0.495483 0.848541 0.047 Uiso 1 1 calc R U . . .
HP H 0.737071 0.545364 0.880062 0.047 Uiso 1 1 calc R U . . .
HQ H 0.742211 0.436930 0.879827 0.047 Uiso 1 1 calc R U . . .
C029 C 0.3923(6) 0.4085(9) 0.7903(4) 0.0254(11) Uani 1 1 d . U . . .
H029 H 0.398418 0.445734 0.813028 0.030 Uiso 1 1 calc R U . . .
C02A C 0.4856(6) 0.4332(9) 0.5513(4) 0.0285(16) Uani 1 1 d . U . . .
H02J H 0.466692 0.374702 0.557881 0.043 Uiso 1 1 calc R U . . .
H02K H 0.487822 0.436790 0.522889 0.043 Uiso 1 1 calc R U . . .
H02L H 0.458146 0.482600 0.559654 0.043 Uiso 1 1 calc R U . . .
C02B C 0.8904(7) -0.1142(10) 0.9384(4) 0.0343(17) Uani 1 1 d . U . . .
H9 H 0.846581 -0.117360 0.924152 0.051 Uiso 1 1 calc R U . . .
HR H 0.886609 -0.112639 0.966752 0.051 Uiso 1 1 calc R U . . .
HS H 0.915887 -0.167604 0.932133 0.051 Uiso 1 1 calc R U . . .
C02C C 0.8911(6) 0.0910(10) 0.9435(4) 0.0325(16) Uani 1 1 d . U . . .
H10 H 0.907696 0.146974 0.932568 0.049 Uiso 1 1 calc R U . . .
HT H 0.899765 0.092105 0.972189 0.049 Uiso 1 1 calc R U . . .
HU H 0.843705 0.086468 0.936157 0.049 Uiso 1 1 calc R U . . .
C02D C 0.9805(6) 0.1062(10) 0.6638(4) 0.0310(18) Uani 1 1 d . U . . .
H11 H 0.991786 0.169869 0.669398 0.046 Uiso 1 1 calc R U . . .
HV H 0.935066 0.102278 0.651867 0.046 Uiso 1 1 calc R U . . .
HW H 1.009934 0.081354 0.645603 0.046 Uiso 1 1 calc R U . . .
C02E C 0.9371(6) 0.4140(9) 0.9187(4) 0.0279(10) Uani 1 1 d . U . . .
H12 H 0.948376 0.460361 0.937442 0.033 Uiso 1 1 calc R U . . .
C02F C 0.6399(6) -0.1591(9) 0.6036(4) 0.0306(17) Uani 1 1 d . U . . .
H02M H 0.671451 -0.206702 0.598641 0.046 Uiso 1 1 calc R U . . .
H02N H 0.599742 -0.167215 0.585774 0.046 Uiso 1 1 calc R U . . .
H02O H 0.629359 -0.163123 0.630843 0.046 Uiso 1 1 calc R U . . .
C02G C 0.7601(8) 0.3000(16) 0.7386(6) 0.065(2) Uani 1 1 d . U . . .
H15 H 0.757590 0.363260 0.743771 0.078 Uiso 1 1 calc R U . . .
C02H C 0.2744(8) 0.7399(11) 0.5625(5) 0.0475(16) Uani 1 1 d . U . . .
H20 H 0.234586 0.766500 0.551344 0.057 Uiso 1 1 calc R U . . .
C02I C 0.7414(8) 0.1455(15) 0.7556(6) 0.065(2) Uani 1 1 d . U . . .
H16 H 0.725451 0.101124 0.772482 0.078 Uiso 1 1 calc R U . . .
C02J C 1.0200(6) -0.0136(10) 0.9472(4) 0.0326(17) Uani 1 1 d . U . . .
H13 H 1.045426 -0.055701 0.932525 0.049 Uiso 1 1 calc R U . . .
HX H 1.020363 -0.034634 0.974403 0.049 Uiso 1 1 calc R U . . .
HY H 1.039636 0.047095 0.946954 0.049 Uiso 1 1 calc R U . . .
C02K C 0.5232(6) 0.3231(9) 0.8358(4) 0.0298(18) Uani 1 1 d . U . . .
H02P H 0.568691 0.328819 0.847472 0.045 Uiso 1 1 calc R U . . .
H02Q H 0.513666 0.259317 0.829394 0.045 Uiso 1 1 calc R U . . .
H02R H 0.493513 0.344665 0.854527 0.045 Uiso 1 1 calc R U . . .
C02L C 0.3893(8) 0.6617(11) 0.5946(5) 0.0476(16) Uani 1 1 d . U . . .
H21 H 0.428568 0.633630 0.605714 0.057 Uiso 1 1 calc R U . . .
C02M C 0.7550(9) 0.1855(13) 0.5651(5) 0.0585(19) Uani 1 1 d . U . . .
H25 H 0.709431 0.172431 0.563518 0.070 Uiso 1 1 calc R U . . .
C02N C 0.3325(8) 0.6489(11) 0.6118(5) 0.0478(16) Uani 1 1 d . U . . .
H22 H 0.332972 0.612449 0.634697 0.057 Uiso 1 1 calc R U . . .
C02O C 0.2749(8) 0.6881(11) 0.5963(5) 0.0476(16) Uani 1 1 d . U . . .
H23 H 0.235792 0.679831 0.608628 0.057 Uiso 1 1 calc R U . . .
C02P C 0.3904(8) 0.7139(11) 0.5620(5) 0.0474(16) Uani 1 1 d . U . . .
C02Q C 0.8027(8) 0.1783(15) 0.6998(6) 0.065(2) Uani 1 1 d . U . . .
H17 H 0.827402 0.156235 0.679748 0.078 Uiso 1 1 calc R U . . .
C02R C 0.7316(10) 0.496(2) 0.4854(7) 0.082(3) Uani 1 1 d . U . . .
H27 H 0.709852 0.461496 0.464489 0.099 Uiso 1 1 calc R U . . .
C02S C 0.7830(9) 0.2349(13) 0.5961(6) 0.0588(19) Uani 1 1 d . U . . .
H26 H 0.757277 0.257111 0.615631 0.071 Uiso 1 1 calc R U . . .
C02T C 0.7646(10) 0.636(2) 0.5150(7) 0.082(3) Uani 1 1 d . U . . .
H28 H 0.763530 0.700138 0.513518 0.099 Uiso 1 1 calc R U . . .
C02U C 0.3319(8) 0.7532(11) 0.5447(5) 0.0475(16) Uani 1 1 d . U . . .
H24 H 0.331613 0.788081 0.521334 0.057 Uiso 1 1 calc R U . . .
C02V C 0.8878(9) 0.2199(14) 0.5689(6) 0.0593(19) Uani 1 1 d . U . . .
C02W C 1.0590(7) 0.4288(10) 0.9673(4) 0.0362(18) Uani 1 1 d . U . . .
H14 H 1.028220 0.426603 0.987390 0.054 Uiso 1 1 calc R U . . .
HZ H 1.051317 0.484058 0.951541 0.054 Uiso 1 1 calc R U . . .
H29 H 1.104069 0.428975 0.979974 0.054 Uiso 1 1 calc R U . . .
C02X C 0.6979(8) 0.2711(16) 0.7946(6) 0.067(3) Uani 1 1 d . U . . .
H18 H 0.703981 0.336805 0.797713 0.100 Uiso 1 1 calc R U . . .
H30 H 0.715711 0.240357 0.818810 0.100 Uiso 1 1 calc R U . . .
H31 H 0.651048 0.257435 0.789434 0.100 Uiso 1 1 calc R U . . .
C02Y C 0.7938(8) 0.2688(15) 0.7058(6) 0.065(2) Uani 1 1 d . U . . .
H19 H 0.809796 0.311716 0.688342 0.078 Uiso 1 1 calc R U . . .
C02Z C 0.7327(10) 0.582(2) 0.4844(8) 0.082(3) Uani 1 1 d . U . . .
C030 C 0.4529(8) 0.7287(12) 0.5436(5) 0.050(2) Uani 1 1 d . U . . .
H03A H 0.443722 0.764260 0.519443 0.075 Uiso 1 1 calc R U . . .
H03B H 0.471535 0.669825 0.537279 0.075 Uiso 1 1 calc R U . . .
H03C H 0.484177 0.761576 0.561951 0.075 Uiso 1 1 calc R U . . .
C031 C 0.8513(9) 0.2527(14) 0.5985(6) 0.0592(19) Uani 1 1 d . U . . .
H031 H 0.872151 0.286254 0.619993 0.071 Uiso 1 1 calc R U . . .
C032 C 0.7914(9) 0.1538(14) 0.5360(6) 0.0586(19) Uani 1 1 d . U . . .
H032 H 0.770916 0.120204 0.514432 0.070 Uiso 1 1 calc R U . . .
C033 C 0.8577(9) 0.1715(13) 0.5387(6) 0.0589(19) Uani 1 1 d . U . . .
H033 H 0.882879 0.149244 0.518885 0.071 Uiso 1 1 calc R U . . .
C034 C 0.7661(10) 0.451(2) 0.5210(7) 0.083(3) Uani 1 1 d . U . . .
H034 H 0.765829 0.386729 0.522927 0.099 Uiso 1 1 calc R U . . .
C035 C 0.7738(8) 0.1208(16) 0.7247(6) 0.065(2) Uani 1 1 d . U . . .
H035 H 0.776851 0.057551 0.719691 0.078 Uiso 1 1 calc R U . . .
C036 C 0.7319(8) 0.2396(16) 0.7621(6) 0.065(2) Uani 1 1 d . U . . .
C037 C 0.6993(10) 0.6330(18) 0.4509(7) 0.083(3) Uani 1 1 d . U . . .
H03G H 0.684080 0.590527 0.429860 0.124 Uiso 1 1 calc R U . . .
H03H H 0.729947 0.676492 0.441100 0.124 Uiso 1 1 calc R U . . .
H03I H 0.661615 0.665697 0.459520 0.124 Uiso 1 1 calc R U . . .
C038 C 0.9603(9) 0.2346(14) 0.5708(6) 0.062(2) Uani 1 1 d . U . . .
H03D H 0.970153 0.274946 0.549369 0.094 Uiso 1 1 calc R U . . .
H03E H 0.982335 0.176190 0.568227 0.094 Uiso 1 1 calc R U . . .
H03F H 0.975899 0.262411 0.596054 0.094 Uiso 1 1 calc R U . . .
C039 C 0.7972(10) 0.4999(19) 0.5499(7) 0.083(3) Uani 1 1 d . U . . .
H039 H 0.819300 0.471058 0.572275 0.100 Uiso 1 1 calc R U . . .
C03A C 0.7967(10) 0.593(2) 0.5465(7) 0.083(3) Uani 1 1 d . U . . .
H03J H 0.819383 0.628572 0.566701 0.100 Uiso 1 1 calc R U . . .


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
Bi2 Br2 2.8190(13) . ?
Bi2 Si4 3.238(3) . ?
Bi2 O2 2.272(8) . ?
Bi2 N4 2.152(10) . ?
Bi2 C014 2.303(12) . ?
Bi1 Br1 2.8256(13) . ?
Bi1 Si1 3.220(3) . ?
Bi1 O1 2.313(8) . ?
Bi1 N1 2.164(10) . ?
Bi1 C01C 2.293(12) . ?
Si2 N1 1.740(11) . ?
Si2 C00Y 1.881(12) . ?
Si2 C01K 1.875(13) . ?
Si2 C01O 1.888(14) . ?
Si3 N4 1.747(10) . ?
Si3 C00S 1.852(13) . ?
Si3 C00X 1.860(13) . ?
Si3 C024 1.867(12) . ?
Si4 N4 1.750(11) . ?
Si4 C01E 1.876(13) . ?
Si4 C026 1.858(14) . ?
Si4 C02A 1.880(13) . ?
Si1 N1 1.751(11) . ?
Si1 C02B 1.874(14) . ?
Si1 C02C 1.864(15) . ?
Si1 C02J 1.884(13) . ?
O2 C00Q 1.363(14) . ?
O1 C00K 1.296(14) . ?
N2 C00P 1.391(16) . ?
N2 C019 1.463(15) . ?
N2 C01C 1.339(15) . ?
N5 C00J 1.419(15) . ?
N5 C00V 1.460(14) . ?
N5 C014 1.340(15) . ?
N3 C01C 1.359(15) . ?
N3 C01D 1.474(15) . ?
N3 C01J 1.394(16) . ?
N6 C00O 1.481(15) . ?
N6 C00U 1.392(15) . ?
N6 C014 1.357(14) . ?
C00J H00J 0.9500 . ?
C00J C00U 1.338(16) . ?
C00K C00M 1.427(16) . ?
C00K C011 1.424(18) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.390(16) . ?
C00L C01P 1.390(18) . ?
C00M C01D 1.504(17) . ?
C00N C00T 1.392(17) . ?
C00N C013 1.404(16) . ?
C00N C01G 1.521(16) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00O C01B 1.506(16) . ?
C00P H00P 0.9500 . ?
C00P C01J 1.346(16) . ?
C00Q C01B 1.404(15) . ?
C00Q C01F 1.424(17) . ?
C00R C00Z 1.517(17) . ?
C00R C019 1.413(16) . ?
C00R C01A 1.387(16) . ?
C00S H00C 0.9800 . ?
C00S H00D 0.9800 . ?
C00S H00E 0.9800 . ?
C00T H00T 0.9500 . ?
C00T C01B 1.378(16) . ?
C00U H00U 0.9500 . ?
C00V C00W 1.398(16) . ?
C00V C015 1.378(17) . ?
C00W C016 1.525(17) . ?
C00W C017 1.406(16) . ?
C00X H00F 0.9800 . ?
C00X H00G 0.9800 . ?
C00X H00H 0.9800 . ?
C00Y H00I 0.9800 . ?
C00Y H00K 0.9800 . ?
C00Y H00M 0.9800 . ?
C00Z H00Z 1.0000 . ?
C00Z C01Q 1.518(18) . ?
C00Z C021 1.541(16) . ?
C010 C012 1.509(16) . ?
C010 C019 1.392(17) . ?
C010 C01M 1.401(16) . ?
C011 C01Z 1.523(17) . ?
C011 C02E 1.386(17) . ?
C012 H012 1.0000 . ?
C012 C020 1.539(18) . ?
C012 C02D 1.517(18) . ?
C013 H013 0.9500 . ?
C013 C01F 1.390(16) . ?
C015 C01N 1.516(17) . ?
C015 C029 1.403(16) . ?
C016 H016 1.0000 . ?
C016 C01T 1.534(16) . ?
C016 C01U 1.507(17) . ?
C017 H017 0.9500 . ?
C017 C01V 1.376(18) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C018 C022 1.547(18) . ?
C01A H01Z 0.9500 . ?
C01A C01L 1.398(17) . ?
C01D H01 0.9900 . ?
C01D H 0.9900 . ?
C01E H01D 0.9800 . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01F C022 1.531(15) . ?
C01G C01H 1.531(17) . ?
C01G C01W 1.522(18) . ?
C01G C02F 1.555(18) . ?
C01H H01G 0.9800 . ?
C01H H01H 0.9800 . ?
C01H H01I 0.9800 . ?
C01I H01J 0.9800 . ?
C01I H01K 0.9800 . ?
C01I H01L 0.9800 . ?
C01I C022 1.534(17) . ?
C01J H1 0.9500 . ?
C01K H2 0.9800 . ?
C01K HA 0.9800 . ?
C01K HB 0.9800 . ?
C01L H3 0.9500 . ?
C01L C01M 1.384(17) . ?
C01M H4 0.9500 . ?
C01N H01N 1.0000 . ?
C01N C01X 1.521(18) . ?
C01N C02K 1.544(17) . ?
C01O H5 0.9800 . ?
C01O HC 0.9800 . ?
C01O HD 0.9800 . ?
C01P C01R 1.549(17) . ?
C01P C02E 1.399(17) . ?
C01Q H6 0.9800 . ?
C01Q HE 0.9800 . ?
C01Q HF 0.9800 . ?
C01R C01Y 1.532(18) . ?
C01R C027 1.52(2) . ?
C01R C028 1.527(17) . ?
C01S H7 0.9800 . ?
C01S HG 0.9800 . ?
C01S HH 0.9800 . ?
C01S C01Z 1.52(2) . ?
C01T H01M 0.9800 . ?
C01T H01O 0.9800 . ?
C01T H01P 0.9800 . ?
C01U H01Q 0.9800 . ?
C01U H01R 0.9800 . ?
C01U H01S 0.9800 . ?
C01V H01V 0.9500 . ?
C01V C029 1.400(17) . ?
C01W H01T 0.9800 . ?
C01W H01U 0.9800 . ?
C01W H01W 0.9800 . ?
C01X H01X 0.9800 . ?
C01X H01Y 0.9800 . ?
C01X HI 0.9800 . ?
C01Y H8 0.9800 . ?
C01Y HJ 0.9800 . ?
C01Y HK 0.9800 . ?
C01Z C025 1.543(18) . ?
C01Z C02W 1.534(18) . ?
C020 H02S 0.9800 . ?
C020 H02T 0.9800 . ?
C020 H02U 0.9800 . ?
C021 H02V 0.9800 . ?
C021 H02W 0.9800 . ?
C021 H02X 0.9800 . ?
C022 C023 1.549(17) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C025 H02Y 0.9800 . ?
C025 HL 0.9800 . ?
C025 HM 0.9800 . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C027 H02Z 0.9800 . ?
C027 HN 0.9800 . ?
C027 HO 0.9800 . ?
C028 H02 0.9800 . ?
C028 HP 0.9800 . ?
C028 HQ 0.9800 . ?
C029 H029 0.9500 . ?
C02A H02J 0.9800 . ?
C02A H02K 0.9800 . ?
C02A H02L 0.9800 . ?
C02B H9 0.9800 . ?
C02B HR 0.9800 . ?
C02B HS 0.9800 . ?
C02C H10 0.9800 . ?
C02C HT 0.9800 . ?
C02C HU 0.9800 . ?
C02D H11 0.9800 . ?
C02D HV 0.9800 . ?
C02D HW 0.9800 . ?
C02E H12 0.9500 . ?
C02F H02M 0.9800 . ?
C02F H02N 0.9800 . ?
C02F H02O 0.9800 . ?
C02G H15 0.9500 . ?
C02G C02Y 1.45(3) . ?
C02G C036 1.37(3) . ?
C02H H20 0.9500 . ?
C02H C02O 1.38(2) . ?
C02H C02U 1.39(2) . ?
C02I H16 0.9500 . ?
C02I C035 1.35(3) . ?
C02I C036 1.42(3) . ?
C02J H13 0.9800 . ?
C02J HX 0.9800 . ?
C02J HY 0.9800 . ?
C02K H02P 0.9800 . ?
C02K H02Q 0.9800 . ?
C02K H02R 0.9800 . ?
C02L H21 0.9500 . ?
C02L C02N 1.37(2) . ?
C02L C02P 1.36(2) . ?
C02M H25 0.9500 . ?
C02M C02S 1.36(3) . ?
C02M C032 1.38(3) . ?
C02N H22 0.9500 . ?
C02N C02O 1.37(2) . ?
C02O H23 0.9500 . ?
C02P C02U 1.41(2) . ?
C02P C030 1.50(2) . ?
C02Q H17 0.9500 . ?
C02Q C02Y 1.36(3) . ?
C02Q C035 1.38(3) . ?
C02R H27 0.9500 . ?
C02R C02Z 1.27(3) . ?
C02R C034 1.50(4) . ?
C02S H26 0.9500 . ?
C02S C031 1.42(3) . ?
C02T H28 0.9500 . ?
C02T C02Z 1.42(4) . ?
C02T C03A 1.36(3) . ?
C02U H24 0.9500 . ?
C02V C031 1.41(3) . ?
C02V C033 1.35(3) . ?
C02V C038 1.50(3) . ?
C02W H14 0.9800 . ?
C02W HZ 0.9800 . ?
C02W H29 0.9800 . ?
C02X H18 0.9800 . ?
C02X H30 0.9800 . ?
C02X H31 0.9800 . ?
C02X C036 1.45(3) . ?
C02Y H19 0.9500 . ?
C02Z C037 1.48(3) . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C032 C033 1.38(3) . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C034 C039 1.33(3) . ?
C035 H035 0.9500 . ?
C037 H03G 0.9800 . ?
C037 H03H 0.9800 . ?
C037 H03I 0.9800 . ?
C038 H03D 0.9800 . ?
C038 H03E 0.9800 . ?
C038 H03F 0.9800 . ?
C039 H039 0.9500 . ?
C039 C03A 1.38(4) . ?
C03A H03J 0.9500 . ?

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
Br2 Bi2 Si4 110.97(7) . . ?
O2 Bi2 Br2 167.2(2) . . ?
O2 Bi2 Si4 81.8(2) . . ?
O2 Bi2 C014 79.8(4) . . ?
N4 Bi2 Br2 94.1(3) . . ?
N4 Bi2 Si4 30.1(3) . . ?
N4 Bi2 O2 96.8(3) . . ?
N4 Bi2 C014 99.4(4) . . ?
C014 Bi2 Br2 91.8(3) . . ?
C014 Bi2 Si4 121.8(3) . . ?
Br1 Bi1 Si1 109.02(8) . . ?
O1 Bi1 Br1 168.1(2) . . ?
O1 Bi1 Si1 82.8(2) . . ?
N1 Bi1 Br1 93.5(3) . . ?
N1 Bi1 Si1 30.7(3) . . ?
N1 Bi1 O1 96.8(4) . . ?
N1 Bi1 C01C 99.5(4) . . ?
C01C Bi1 Br1 92.7(3) . . ?
C01C Bi1 Si1 123.3(3) . . ?
C01C Bi1 O1 79.7(4) . . ?
N1 Si2 C00Y 108.2(6) . . ?
N1 Si2 C01K 113.3(5) . . ?
N1 Si2 C01O 111.9(6) . . ?
C00Y Si2 C01O 111.2(6) . . ?
C01K Si2 C00Y 105.3(6) . . ?
C01K Si2 C01O 106.7(6) . . ?
N4 Si3 C00S 111.7(5) . . ?
N4 Si3 C00X 113.8(5) . . ?
N4 Si3 C024 108.5(5) . . ?
C00S Si3 C00X 106.3(6) . . ?
C00S Si3 C024 110.1(6) . . ?
C00X Si3 C024 106.3(6) . . ?
N4 Si4 Bi2 38.1(3) . . ?
N4 Si4 C01E 112.2(6) . . ?
N4 Si4 C026 110.6(6) . . ?
N4 Si4 C02A 108.9(5) . . ?
C01E Si4 Bi2 138.4(5) . . ?
C01E Si4 C02A 108.3(6) . . ?
C026 Si4 Bi2 109.7(4) . . ?
C026 Si4 C01E 108.9(6) . . ?
C026 Si4 C02A 107.8(6) . . ?
C02A Si4 Bi2 73.4(4) . . ?
N1 Si1 Bi1 39.1(3) . . ?
N1 Si1 C02B 111.9(6) . . ?
N1 Si1 C02C 111.5(6) . . ?
N1 Si1 C02J 108.8(5) . . ?
C02B Si1 Bi1 141.2(5) . . ?
C02B Si1 C02J 107.4(6) . . ?
C02C Si1 Bi1 107.6(5) . . ?
C02C Si1 C02B 108.1(6) . . ?
C02C Si1 C02J 109.0(6) . . ?
C02J Si1 Bi1 74.1(4) . . ?
C00Q O2 Bi2 149.0(7) . . ?
C00K O1 Bi1 149.7(8) . . ?
C00P N2 C019 122.5(10) . . ?
C01C N2 C00P 111.0(10) . . ?
C01C N2 C019 126.5(10) . . ?
C00J N5 C00V 122.1(10) . . ?
C014 N5 C00J 110.4(9) . . ?
C014 N5 C00V 127.4(10) . . ?
Si3 N4 Bi2 125.6(6) . . ?
Si3 N4 Si4 122.3(6) . . ?
Si4 N4 Bi2 111.8(5) . . ?
C01C N3 C01D 124.9(10) . . ?
C01C N3 C01J 111.1(10) . . ?
C01J N3 C01D 123.9(10) . . ?
Si2 N1 Bi1 125.3(6) . . ?
Si2 N1 Si1 123.9(6) . . ?
Si1 N1 Bi1 110.2(5) . . ?
C00U N6 C00O 124.8(9) . . ?
C014 N6 C00O 125.0(10) . . ?
C014 N6 C00U 110.2(10) . . ?
N5 C00J H00J 127.0 . . ?
C00U C00J N5 105.9(10) . . ?
C00U C00J H00J 127.0 . . ?
O1 C00K C00M 121.2(11) . . ?
O1 C00K C011 121.0(11) . . ?
C011 C00K C00M 117.8(11) . . ?
C00M C00L H00L 119.3 . . ?
C01P C00L H00L 119.3 . . ?
C01P C00L C00M 121.4(11) . . ?
C00K C00M C01D 117.7(10) . . ?
C00L C00M C00K 121.7(11) . . ?
C00L C00M C01D 120.6(11) . . ?
C00T C00N C013 114.6(11) . . ?
C00T C00N C01G 124.0(10) . . ?
C013 C00N C01G 121.4(11) . . ?
N6 C00O H00A 109.4 . . ?
N6 C00O H00B 109.4 . . ?
N6 C00O C01B 111.1(9) . . ?
H00A C00O H00B 108.0 . . ?
C01B C00O H00A 109.4 . . ?
C01B C00O H00B 109.4 . . ?
N2 C00P H00P 126.4 . . ?
C01J C00P N2 107.2(11) . . ?
C01J C00P H00P 126.4 . . ?
O2 C00Q C01B 121.0(10) . . ?
O2 C00Q C01F 120.7(10) . . ?
C01B C00Q C01F 118.3(10) . . ?
C019 C00R C00Z 122.7(10) . . ?
C01A C00R C00Z 120.9(11) . . ?
C01A C00R C019 116.1(11) . . ?
Si3 C00S H00C 109.5 . . ?
Si3 C00S H00D 109.5 . . ?
Si3 C00S H00E 109.5 . . ?
H00C C00S H00D 109.5 . . ?
H00C C00S H00E 109.5 . . ?
H00D C00S H00E 109.5 . . ?
C00N C00T H00T 119.0 . . ?
C01B C00T C00N 122.1(11) . . ?
C01B C00T H00T 119.0 . . ?
N6 C00U H00U 126.2 . . ?
C00J C00U N6 107.7(10) . . ?
C00J C00U H00U 126.2 . . ?
C00W C00V N5 118.0(10) . . ?
C015 C00V N5 117.1(10) . . ?
C015 C00V C00W 124.8(11) . . ?
C00V C00W C016 123.7(10) . . ?
C00V C00W C017 116.3(11) . . ?
C017 C00W C016 119.8(10) . . ?
Si3 C00X H00F 109.5 . . ?
Si3 C00X H00G 109.5 . . ?
Si3 C00X H00H 109.5 . . ?
H00F C00X H00G 109.5 . . ?
H00F C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
Si2 C00Y H00I 109.5 . . ?
Si2 C00Y H00K 109.5 . . ?
Si2 C00Y H00M 109.5 . . ?
H00I C00Y H00K 109.5 . . ?
H00I C00Y H00M 109.5 . . ?
H00K C00Y H00M 109.5 . . ?
C00R C00Z H00Z 108.3 . . ?
C00R C00Z C01Q 108.8(10) . . ?
C00R C00Z C021 112.8(10) . . ?
C01Q C00Z H00Z 108.3 . . ?
C01Q C00Z C021 110.2(10) . . ?
C021 C00Z H00Z 108.3 . . ?
C019 C010 C012 123.9(11) . . ?
C019 C010 C01M 116.3(11) . . ?
C01M C010 C012 119.8(11) . . ?
C00K C011 C01Z 120.9(11) . . ?
C02E C011 C00K 117.2(11) . . ?
C02E C011 C01Z 121.9(12) . . ?
C010 C012 H012 107.9 . . ?
C010 C012 C020 111.8(10) . . ?
C010 C012 C02D 111.4(10) . . ?
C020 C012 H012 107.9 . . ?
C02D C012 H012 107.9 . . ?
C02D C012 C020 109.7(11) . . ?
C00N C013 H013 117.0 . . ?
C01F C013 C00N 126.0(11) . . ?
C01F C013 H013 117.0 . . ?
N5 C014 Bi2 129.0(8) . . ?
N5 C014 N6 105.8(10) . . ?
N6 C014 Bi2 122.2(8) . . ?
C00V C015 C01N 124.9(11) . . ?
C00V C015 C029 117.1(11) . . ?
C029 C015 C01N 118.0(11) . . ?
C00W C016 H016 107.9 . . ?
C00W C016 C01T 112.1(10) . . ?
C01T C016 H016 107.9 . . ?
C01U C016 C00W 109.6(10) . . ?
C01U C016 H016 107.9 . . ?
C01U C016 C01T 111.3(10) . . ?
C00W C017 H017 119.7 . . ?
C01V C017 C00W 120.7(11) . . ?
C01V C017 H017 119.7 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C022 C018 H01A 109.5 . . ?
C022 C018 H01B 109.5 . . ?
C022 C018 H01C 109.5 . . ?
C00R C019 N2 117.3(10) . . ?
C010 C019 N2 117.9(10) . . ?
C010 C019 C00R 124.8(11) . . ?
C00R C01A H01Z 119.5 . . ?
C00R C01A C01L 121.1(11) . . ?
C01L C01A H01Z 119.5 . . ?
C00Q C01B C00O 118.4(10) . . ?
C00T C01B C00O 119.8(10) . . ?
C00T C01B C00Q 121.8(11) . . ?
N2 C01C Bi1 129.9(8) . . ?
N2 C01C N3 104.8(10) . . ?
N3 C01C Bi1 122.0(8) . . ?
N3 C01D C00M 112.6(10) . . ?
N3 C01D H01 109.1 . . ?
N3 C01D H 109.1 . . ?
C00M C01D H01 109.1 . . ?
C00M C01D H 109.1 . . ?
H01 C01D H 107.8 . . ?
Si4 C01E H01D 109.5 . . ?
Si4 C01E H01E 109.5 . . ?
Si4 C01E H01F 109.5 . . ?
H01D C01E H01E 109.5 . . ?
H01D C01E H01F 109.5 . . ?
H01E C01E H01F 109.5 . . ?
C00Q C01F C022 121.7(10) . . ?
C013 C01F C00Q 116.6(10) . . ?
C013 C01F C022 121.6(11) . . ?
C00N C01G C01H 111.9(10) . . ?
C00N C01G C01W 109.8(10) . . ?
C00N C01G C02F 111.2(10) . . ?
C01H C01G C02F 107.9(10) . . ?
C01W C01G C01H 108.0(10) . . ?
C01W C01G C02F 108.0(10) . . ?
C01G C01H H01G 109.5 . . ?
C01G C01H H01H 109.5 . . ?
C01G C01H H01I 109.5 . . ?
H01G C01H H01H 109.5 . . ?
H01G C01H H01I 109.5 . . ?
H01H C01H H01I 109.5 . . ?
H01J C01I H01K 109.5 . . ?
H01J C01I H01L 109.5 . . ?
H01K C01I H01L 109.5 . . ?
C022 C01I H01J 109.5 . . ?
C022 C01I H01K 109.5 . . ?
C022 C01I H01L 109.5 . . ?
N3 C01J H1 127.1 . . ?
C00P C01J N3 105.8(10) . . ?
C00P C01J H1 127.1 . . ?
Si2 C01K H2 109.5 . . ?
Si2 C01K HA 109.5 . . ?
Si2 C01K HB 109.5 . . ?
H2 C01K HA 109.5 . . ?
H2 C01K HB 109.5 . . ?
HA C01K HB 109.5 . . ?
C01A C01L H3 119.7 . . ?
C01M C01L C01A 120.7(11) . . ?
C01M C01L H3 119.7 . . ?
C010 C01M H4 119.5 . . ?
C01L C01M C010 121.0(12) . . ?
C01L C01M H4 119.5 . . ?
C015 C01N H01N 106.6 . . ?
C015 C01N C01X 114.2(10) . . ?
C015 C01N C02K 111.4(10) . . ?
C01X C01N H01N 106.6 . . ?
C01X C01N C02K 111.0(11) . . ?
C02K C01N H01N 106.6 . . ?
Si2 C01O H5 109.5 . . ?
Si2 C01O HC 109.5 . . ?
Si2 C01O HD 109.5 . . ?
H5 C01O HC 109.5 . . ?
H5 C01O HD 109.5 . . ?
HC C01O HD 109.5 . . ?
C00L C01P C01R 123.0(11) . . ?
C00L C01P C02E 115.7(11) . . ?
C02E C01P C01R 121.3(11) . . ?
C00Z C01Q H6 109.5 . . ?
C00Z C01Q HE 109.5 . . ?
C00Z C01Q HF 109.5 . . ?
H6 C01Q HE 109.5 . . ?
H6 C01Q HF 109.5 . . ?
HE C01Q HF 109.5 . . ?
C01Y C01R C01P 108.8(10) . . ?
C027 C01R C01P 110.4(10) . . ?
C027 C01R C01Y 110.4(11) . . ?
C027 C01R C028 108.4(11) . . ?
C028 C01R C01P 111.4(11) . . ?
C028 C01R C01Y 107.3(10) . . ?
H7 C01S HG 109.5 . . ?
H7 C01S HH 109.5 . . ?
HG C01S HH 109.5 . . ?
C01Z C01S H7 109.5 . . ?
C01Z C01S HG 109.5 . . ?
C01Z C01S HH 109.5 . . ?
C016 C01T H01M 109.5 . . ?
C016 C01T H01O 109.5 . . ?
C016 C01T H01P 109.5 . . ?
H01M C01T H01O 109.5 . . ?
H01M C01T H01P 109.5 . . ?
H01O C01T H01P 109.5 . . ?
C016 C01U H01Q 109.5 . . ?
C016 C01U H01R 109.5 . . ?
C016 C01U H01S 109.5 . . ?
H01Q C01U H01R 109.5 . . ?
H01Q C01U H01S 109.5 . . ?
H01R C01U H01S 109.5 . . ?
C017 C01V H01V 119.4 . . ?
C017 C01V C029 121.2(11) . . ?
C029 C01V H01V 119.4 . . ?
C01G C01W H01T 109.5 . . ?
C01G C01W H01U 109.5 . . ?
C01G C01W H01W 109.5 . . ?
H01T C01W H01U 109.5 . . ?
H01T C01W H01W 109.5 . . ?
H01U C01W H01W 109.5 . . ?
C01N C01X H01X 109.5 . . ?
C01N C01X H01Y 109.5 . . ?
C01N C01X HI 109.5 . . ?
H01X C01X H01Y 109.5 . . ?
H01X C01X HI 109.5 . . ?
H01Y C01X HI 109.5 . . ?
C01R C01Y H8 109.5 . . ?
C01R C01Y HJ 109.5 . . ?
C01R C01Y HK 109.5 . . ?
H8 C01Y HJ 109.5 . . ?
H8 C01Y HK 109.5 . . ?
HJ C01Y HK 109.5 . . ?
C011 C01Z C01S 110.5(11) . . ?
C011 C01Z C025 109.5(11) . . ?
C011 C01Z C02W 113.1(11) . . ?
C01S C01Z C025 110.8(11) . . ?
C01S C01Z C02W 106.2(11) . . ?
C02W C01Z C025 106.6(12) . . ?
C012 C020 H02S 109.5 . . ?
C012 C020 H02T 109.5 . . ?
C012 C020 H02U 109.5 . . ?
H02S C020 H02T 109.5 . . ?
H02S C020 H02U 109.5 . . ?
H02T C020 H02U 109.5 . . ?
C00Z C021 H02V 109.5 . . ?
C00Z C021 H02W 109.5 . . ?
C00Z C021 H02X 109.5 . . ?
H02V C021 H02W 109.5 . . ?
H02V C021 H02X 109.5 . . ?
H02W C021 H02X 109.5 . . ?
C018 C022 C023 109.0(10) . . ?
C01F C022 C018 109.0(10) . . ?
C01F C022 C01I 110.6(10) . . ?
C01F C022 C023 112.7(10) . . ?
C01I C022 C018 109.8(10) . . ?
C01I C022 C023 105.7(10) . . ?
C022 C023 H02A 109.5 . . ?
C022 C023 H02B 109.5 . . ?
C022 C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
Si3 C024 H02D 109.5 . . ?
Si3 C024 H02E 109.5 . . ?
Si3 C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C01Z C025 H02Y 109.5 . . ?
C01Z C025 HL 109.5 . . ?
C01Z C025 HM 109.5 . . ?
H02Y C025 HL 109.5 . . ?
H02Y C025 HM 109.5 . . ?
HL C025 HM 109.5 . . ?
Si4 C026 H02G 109.5 . . ?
Si4 C026 H02H 109.5 . . ?
Si4 C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C01R C027 H02Z 109.5 . . ?
C01R C027 HN 109.5 . . ?
C01R C027 HO 109.5 . . ?
H02Z C027 HN 109.5 . . ?
H02Z C027 HO 109.5 . . ?
HN C027 HO 109.5 . . ?
C01R C028 H02 109.5 . . ?
C01R C028 HP 109.5 . . ?
C01R C028 HQ 109.5 . . ?
H02 C028 HP 109.5 . . ?
H02 C028 HQ 109.5 . . ?
HP C028 HQ 109.5 . . ?
C015 C029 H029 120.1 . . ?
C01V C029 C015 119.9(12) . . ?
C01V C029 H029 120.1 . . ?
Si4 C02A H02J 109.5 . . ?
Si4 C02A H02K 109.5 . . ?
Si4 C02A H02L 109.5 . . ?
H02J C02A H02K 109.5 . . ?
H02J C02A H02L 109.5 . . ?
H02K C02A H02L 109.5 . . ?
Si1 C02B H9 109.5 . . ?
Si1 C02B HR 109.5 . . ?
Si1 C02B HS 109.5 . . ?
H9 C02B HR 109.5 . . ?
H9 C02B HS 109.5 . . ?
HR C02B HS 109.5 . . ?
Si1 C02C H10 109.5 . . ?
Si1 C02C HT 109.5 . . ?
Si1 C02C HU 109.5 . . ?
H10 C02C HT 109.5 . . ?
H10 C02C HU 109.5 . . ?
HT C02C HU 109.5 . . ?
C012 C02D H11 109.5 . . ?
C012 C02D HV 109.5 . . ?
C012 C02D HW 109.5 . . ?
H11 C02D HV 109.5 . . ?
H11 C02D HW 109.5 . . ?
HV C02D HW 109.5 . . ?
C011 C02E C01P 126.2(12) . . ?
C011 C02E H12 116.9 . . ?
C01P C02E H12 116.9 . . ?
C01G C02F H02M 109.5 . . ?
C01G C02F H02N 109.5 . . ?
C01G C02F H02O 109.5 . . ?
H02M C02F H02N 109.5 . . ?
H02M C02F H02O 109.5 . . ?
H02N C02F H02O 109.5 . . ?
C02Y C02G H15 119.6 . . ?
C036 C02G H15 119.6 . . ?
C036 C02G C02Y 121(2) . . ?
C02O C02H H20 119.8 . . ?
C02O C02H C02U 120.5(16) . . ?
C02U C02H H20 119.8 . . ?
C035 C02I H16 121.0 . . ?
C035 C02I C036 118(2) . . ?
C036 C02I H16 121.0 . . ?
Si1 C02J H13 109.5 . . ?
Si1 C02J HX 109.5 . . ?
Si1 C02J HY 109.5 . . ?
H13 C02J HX 109.5 . . ?
H13 C02J HY 109.5 . . ?
HX C02J HY 109.5 . . ?
C01N C02K H02P 109.5 . . ?
C01N C02K H02Q 109.5 . . ?
C01N C02K H02R 109.5 . . ?
H02P C02K H02Q 109.5 . . ?
H02P C02K H02R 109.5 . . ?
H02Q C02K H02R 109.5 . . ?
C02N C02L H21 119.5 . . ?
C02P C02L H21 119.5 . . ?
C02P C02L C02N 121.1(16) . . ?
C02S C02M H25 119.2 . . ?
C02S C02M C032 121.6(19) . . ?
C032 C02M H25 119.2 . . ?
C02L C02N H22 119.6 . . ?
C02L C02N C02O 120.9(17) . . ?
C02O C02N H22 119.6 . . ?
C02H C02O H23 120.4 . . ?
C02N C02O C02H 119.2(16) . . ?
C02N C02O H23 120.4 . . ?
C02L C02P C02U 119.7(16) . . ?
C02L C02P C030 120.9(15) . . ?
C02U C02P C030 119.4(16) . . ?
C02Y C02Q H17 122.1 . . ?
C02Y C02Q C035 116(2) . . ?
C035 C02Q H17 122.1 . . ?
C02Z C02R H27 121.5 . . ?
C02Z C02R C034 117(3) . . ?
C034 C02R H27 121.5 . . ?
C02M C02S H26 120.7 . . ?
C02M C02S C031 118.7(19) . . ?
C031 C02S H26 120.7 . . ?
C02Z C02T H28 120.7 . . ?
C03A C02T H28 120.7 . . ?
C03A C02T C02Z 119(3) . . ?
C02H C02U C02P 118.7(16) . . ?
C02H C02U H24 120.7 . . ?
C02P C02U H24 120.7 . . ?
C031 C02V C038 121.1(18) . . ?
C033 C02V C031 119.9(19) . . ?
C033 C02V C038 119.0(18) . . ?
C01Z C02W H14 109.5 . . ?
C01Z C02W HZ 109.5 . . ?
C01Z C02W H29 109.5 . . ?
H14 C02W HZ 109.5 . . ?
H14 C02W H29 109.5 . . ?
HZ C02W H29 109.5 . . ?
H18 C02X H30 109.5 . . ?
H18 C02X H31 109.5 . . ?
H30 C02X H31 109.5 . . ?
C036 C02X H18 109.5 . . ?
C036 C02X H30 109.5 . . ?
C036 C02X H31 109.5 . . ?
C02G C02Y H19 119.8 . . ?
C02Q C02Y C02G 120(2) . . ?
C02Q C02Y H19 119.8 . . ?
C02R C02Z C02T 123(3) . . ?
C02R C02Z C037 121(3) . . ?
C02T C02Z C037 116(3) . . ?
C02P C030 H03A 109.5 . . ?
C02P C030 H03B 109.5 . . ?
C02P C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C02S C031 H031 120.4 . . ?
C02V C031 C02S 119.2(19) . . ?
C02V C031 H031 120.4 . . ?
C02M C032 H032 120.4 . . ?
C033 C032 C02M 119.1(19) . . ?
C033 C032 H032 120.4 . . ?
C02V C033 C032 121.5(19) . . ?
C02V C033 H033 119.3 . . ?
C032 C033 H033 119.3 . . ?
C02R C034 H034 119.4 . . ?
C039 C034 C02R 121(3) . . ?
C039 C034 H034 119.4 . . ?
C02I C035 C02Q 126(2) . . ?
C02I C035 H035 116.8 . . ?
C02Q C035 H035 116.8 . . ?
C02G C036 C02I 118(2) . . ?
C02G C036 C02X 121(2) . . ?
C02I C036 C02X 121(2) . . ?
C02Z C037 H03G 109.5 . . ?
C02Z C037 H03H 109.5 . . ?
C02Z C037 H03I 109.5 . . ?
H03G C037 H03H 109.5 . . ?
H03G C037 H03I 109.5 . . ?
H03H C037 H03I 109.5 . . ?
C02V C038 H03D 109.5 . . ?
C02V C038 H03E 109.5 . . ?
C02V C038 H03F 109.5 . . ?
H03D C038 H03E 109.5 . . ?
H03D C038 H03F 109.5 . . ?
H03E C038 H03F 109.5 . . ?
C034 C039 H039 120.8 . . ?
C034 C039 C03A 118(3) . . ?
C03A C039 H039 120.8 . . ?
C02T C03A C039 122(3) . . ?
C02T C03A H03J 119.1 . . ?
C039 C03A H03J 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi2 Si4 N4 Si3 -173.5(10) . . . . ?
Bi2 O2 C00Q C01B -9(2) . . . . ?
Bi2 O2 C00Q C01F 172.4(10) . . . . ?
Bi1 Si1 N1 Si2 171.3(11) . . . . ?
Bi1 O1 C00K C00M 2(2) . . . . ?
Bi1 O1 C00K C011 178.7(11) . . . . ?
O2 C00Q C01B C00O 6.4(17) . . . . ?
O2 C00Q C01B C00T -173.8(11) . . . . ?
O2 C00Q C01F C013 175.6(11) . . . . ?
O2 C00Q C01F C022 -7.2(18) . . . . ?
O1 C00K C00M C00L 174.8(12) . . . . ?
O1 C00K C00M C01D -3.8(18) . . . . ?
O1 C00K C011 C01Z 7(2) . . . . ?
O1 C00K C011 C02E -174.0(12) . . . . ?
N2 C00P C01J N3 -1.6(13) . . . . ?
N5 C00J C00U N6 -0.1(13) . . . . ?
N5 C00V C00W C016 5.9(18) . . . . ?
N5 C00V C00W C017 -178.4(11) . . . . ?
N5 C00V C015 C01N 0.0(18) . . . . ?
N5 C00V C015 C029 179.4(11) . . . . ?
N6 C00O C01B C00Q 64.2(14) . . . . ?
N6 C00O C01B C00T -115.7(12) . . . . ?
C00J N5 C00V C00W -105.3(13) . . . . ?
C00J N5 C00V C015 73.0(15) . . . . ?
C00J N5 C014 Bi2 159.3(8) . . . . ?
C00J N5 C014 N6 -0.9(13) . . . . ?
C00K C00M C01D N3 -64.8(15) . . . . ?
C00K C011 C01Z C01S -63.1(16) . . . . ?
C00K C011 C01Z C025 59.3(17) . . . . ?
C00K C011 C01Z C02W 178.0(12) . . . . ?
C00K C011 C02E C01P -1(2) . . . . ?
C00L C00M C01D N3 116.6(13) . . . . ?
C00L C01P C01R C01Y 113.9(14) . . . . ?
C00L C01P C01R C027 -124.8(14) . . . . ?
C00L C01P C01R C028 -4.2(18) . . . . ?
C00L C01P C02E C011 -1(2) . . . . ?
C00M C00K C011 C01Z -176.6(12) . . . . ?
C00M C00K C011 C02E 2.8(19) . . . . ?
C00M C00L C01P C01R -175.5(12) . . . . ?
C00M C00L C01P C02E 2.0(19) . . . . ?
C00N C00T C01B C00O -179.9(11) . . . . ?
C00N C00T C01B C00Q 0.3(19) . . . . ?
C00N C013 C01F C00Q -3.9(19) . . . . ?
C00N C013 C01F C022 178.9(12) . . . . ?
C00O N6 C00U C00J -178.0(10) . . . . ?
C00O N6 C014 Bi2 16.5(15) . . . . ?
C00O N6 C014 N5 178.3(10) . . . . ?
C00P N2 C019 C00R 106.8(13) . . . . ?
C00P N2 C019 C010 -71.8(15) . . . . ?
C00P N2 C01C Bi1 -159.5(9) . . . . ?
C00P N2 C01C N3 -0.2(13) . . . . ?
C00Q C01F C022 C018 67.8(15) . . . . ?
C00Q C01F C022 C01I -53.1(16) . . . . ?
C00Q C01F C022 C023 -171.1(11) . . . . ?
C00R C01A C01L C01M 1(2) . . . . ?
C00S Si3 N4 Bi2 -99.5(7) . . . . ?
C00S Si3 N4 Si4 73.1(8) . . . . ?
C00T C00N C013 C01F 8.9(19) . . . . ?
C00T C00N C01G C01H 2.8(18) . . . . ?
C00T C00N C01G C01W -117.1(13) . . . . ?
C00T C00N C01G C02F 123.5(13) . . . . ?
C00U N6 C00O C01B 77.6(13) . . . . ?
C00U N6 C014 Bi2 -161.1(8) . . . . ?
C00U N6 C014 N5 0.8(13) . . . . ?
C00V N5 C00J C00U -178.6(10) . . . . ?
C00V N5 C014 Bi2 -21.5(17) . . . . ?
C00V N5 C014 N6 178.3(10) . . . . ?
C00V C00W C016 C01T -138.7(12) . . . . ?
C00V C00W C016 C01U 97.2(14) . . . . ?
C00V C00W C017 C01V -1.8(18) . . . . ?
C00V C015 C01N C01X 130.9(13) . . . . ?
C00V C015 C01N C02K -102.4(15) . . . . ?
C00V C015 C029 C01V -0.2(18) . . . . ?
C00W C00V C015 C01N 178.2(12) . . . . ?
C00W C00V C015 C029 -2.4(19) . . . . ?
C00W C017 C01V C029 -0.6(19) . . . . ?
C00X Si3 N4 Bi2 21.0(9) . . . . ?
C00X Si3 N4 Si4 -166.5(6) . . . . ?
C00Y Si2 N1 Bi1 -137.0(7) . . . . ?
C00Y Si2 N1 Si1 53.0(9) . . . . ?
C00Z C00R C019 N2 -5.6(18) . . . . ?
C00Z C00R C019 C010 172.9(12) . . . . ?
C00Z C00R C01A C01L -174.5(12) . . . . ?
C011 C00K C00M C00L -2.0(19) . . . . ?
C011 C00K C00M C01D 179.4(11) . . . . ?
C012 C010 C019 N2 1.6(19) . . . . ?
C012 C010 C019 C00R -176.9(12) . . . . ?
C012 C010 C01M C01L 178.4(12) . . . . ?
C013 C00N C00T C01B -6.9(18) . . . . ?
C013 C00N C01G C01H -176.3(12) . . . . ?
C013 C00N C01G C01W 63.9(15) . . . . ?
C013 C00N C01G C02F -55.6(16) . . . . ?
C013 C01F C022 C018 -115.2(13) . . . . ?
C013 C01F C022 C01I 124.0(13) . . . . ?
C013 C01F C022 C023 5.9(17) . . . . ?
C014 N5 C00J C00U 0.6(13) . . . . ?
C014 N5 C00V C00W 75.5(16) . . . . ?
C014 N5 C00V C015 -106.2(14) . . . . ?
C014 N6 C00O C01B -99.6(13) . . . . ?
C014 N6 C00U C00J -0.4(13) . . . . ?
C015 C00V C00W C016 -172.3(12) . . . . ?
C015 C00V C00W C017 3.4(19) . . . . ?
C016 C00W C017 C01V 174.0(12) . . . . ?
C017 C00W C016 C01T 45.8(15) . . . . ?
C017 C00W C016 C01U -78.4(14) . . . . ?
C017 C01V C029 C015 1.7(19) . . . . ?
C019 N2 C00P C01J 178.8(11) . . . . ?
C019 N2 C01C Bi1 22.9(18) . . . . ?
C019 N2 C01C N3 -177.8(10) . . . . ?
C019 C00R C00Z C01Q -97.0(14) . . . . ?
C019 C00R C00Z C021 140.4(12) . . . . ?
C019 C00R C01A C01L 0.1(19) . . . . ?
C019 C010 C012 C020 -133.3(13) . . . . ?
C019 C010 C012 C02D 103.5(14) . . . . ?
C019 C010 C01M C01L -0.1(19) . . . . ?
C01A C00R C00Z C01Q 77.3(14) . . . . ?
C01A C00R C00Z C021 -45.4(16) . . . . ?
C01A C00R C019 N2 179.9(11) . . . . ?
C01A C00R C019 C010 -1.6(19) . . . . ?
C01A C01L C01M C010 -1(2) . . . . ?
C01B C00Q C01F C013 -3.3(17) . . . . ?
C01B C00Q C01F C022 173.9(11) . . . . ?
C01C N2 C00P C01J 1.2(14) . . . . ?
C01C N2 C019 C00R -75.9(16) . . . . ?
C01C N2 C019 C010 105.5(14) . . . . ?
C01C N3 C01D C00M 99.4(13) . . . . ?
C01C N3 C01J C00P 1.5(14) . . . . ?
C01D N3 C01C Bi1 -16.1(16) . . . . ?
C01D N3 C01C N2 -177.5(10) . . . . ?
C01D N3 C01J C00P 178.2(11) . . . . ?
C01E Si4 N4 Bi2 142.0(6) . . . . ?
C01E Si4 N4 Si3 -31.4(9) . . . . ?
C01F C00Q C01B C00O -174.8(11) . . . . ?
C01F C00Q C01B C00T 5.1(18) . . . . ?
C01G C00N C00T C01B 174.1(12) . . . . ?
C01G C00N C013 C01F -172.0(12) . . . . ?
C01J N3 C01C Bi1 160.6(8) . . . . ?
C01J N3 C01C N2 -0.8(13) . . . . ?
C01J N3 C01D C00M -76.9(14) . . . . ?
C01K Si2 N1 Bi1 -20.5(9) . . . . ?
C01K Si2 N1 Si1 169.5(7) . . . . ?
C01M C010 C012 C020 48.2(16) . . . . ?
C01M C010 C012 C02D -75.0(15) . . . . ?
C01M C010 C019 N2 -179.9(11) . . . . ?
C01M C010 C019 C00R 1.6(19) . . . . ?
C01N C015 C029 C01V 179.2(11) . . . . ?
C01O Si2 N1 Bi1 100.2(8) . . . . ?
C01O Si2 N1 Si1 -69.8(9) . . . . ?
C01P C00L C00M C00K 0(2) . . . . ?
C01P C00L C00M C01D 178.0(12) . . . . ?
C01R C01P C02E C011 176.4(13) . . . . ?
C01Z C011 C02E C01P 178.0(13) . . . . ?
C024 Si3 N4 Bi2 139.1(7) . . . . ?
C024 Si3 N4 Si4 -48.4(8) . . . . ?
C026 Si4 N4 Bi2 -96.1(6) . . . . ?
C026 Si4 N4 Si3 90.4(8) . . . . ?
C029 C015 C01N C01X -48.5(16) . . . . ?
C029 C015 C01N C02K 78.2(14) . . . . ?
C02A Si4 N4 Bi2 22.1(7) . . . . ?
C02A Si4 N4 Si3 -151.3(7) . . . . ?
C02B Si1 N1 Bi1 -146.9(6) . . . . ?
C02B Si1 N1 Si2 24.4(9) . . . . ?
C02C Si1 N1 Bi1 91.9(7) . . . . ?
C02C Si1 N1 Si2 -96.8(8) . . . . ?
C02E C011 C01Z C01S 117.5(14) . . . . ?
C02E C011 C01Z C025 -120.1(14) . . . . ?
C02E C011 C01Z C02W -1.4(19) . . . . ?
C02E C01P C01R C01Y -63.4(16) . . . . ?
C02E C01P C01R C027 57.9(16) . . . . ?
C02E C01P C01R C028 178.5(12) . . . . ?
C02J Si1 N1 Bi1 -28.3(8) . . . . ?
C02J Si1 N1 Si2 143.0(8) . . . . ?
C02L C02N C02O C02H 1(3) . . . . ?
C02L C02P C02U C02H 2(3) . . . . ?
C02M C02S C031 C02V 1(3) . . . . ?
C02M C032 C033 C02V -1(3) . . . . ?
C02N C02L C02P C02U -2(3) . . . . ?
C02N C02L C02P C030 179.3(16) . . . . ?
C02O C02H C02U C02P -1(2) . . . . ?
C02P C02L C02N C02O 0(3) . . . . ?
C02R C034 C039 C03A 0(3) . . . . ?
C02S C02M C032 C033 1(3) . . . . ?
C02U C02H C02O C02N -1(3) . . . . ?
C02Y C02G C036 C02I 5(2) . . . . ?
C02Y C02G C036 C02X -179.5(14) . . . . ?
C02Y C02Q C035 C02I -4(3) . . . . ?
C02Z C02R C034 C039 -1(3) . . . . ?
C02Z C02T C03A C039 -2(3) . . . . ?
C030 C02P C02U C02H -179.1(15) . . . . ?
C031 C02V C033 C032 1(3) . . . . ?
C032 C02M C02S C031 -1(3) . . . . ?
C033 C02V C031 C02S -1(3) . . . . ?
C034 C02R C02Z C02T 0(3) . . . . ?
C034 C02R C02Z C037 -179.1(18) . . . . ?
C034 C039 C03A C02T 1(3) . . . . ?
C035 C02I C036 C02G -5(2) . . . . ?
C035 C02I C036 C02X -179.8(15) . . . . ?
C035 C02Q C02Y C02G 5(2) . . . . ?
C036 C02G C02Y C02Q -6(3) . . . . ?
C036 C02I C035 C02Q 4(3) . . . . ?
C038 C02V C031 C02S -178.2(18) . . . . ?
C038 C02V C033 C032 178.2(18) . . . . ?
C03A C02T C02Z C02R 1(4) . . . . ?
C03A C02T C02Z C037 -179.5(16) . . . . ?

####################################################################### 
# 
# 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_sg_423a_27feb
_database_code_depnum_ccdc_archive 'CCDC 2348038'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-05-30
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C36(H36A,H36B), C37(H37A,H37B), C35(H35A,H35B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C11(H11), C4(H4), C9(H9), C24(H24), C3(H3)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C14(H14A,H14B,H14C), C28(H28A,
 H28B,H28C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C),
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C76 H112 Bi2 I2 N4 O6'
_chemical_formula_moiety         'C68 H96 Bi2 I2 N4 O4, 2(C4 H8 O)'
_chemical_formula_weight         1849.45
_chemical_melting_point          ?
_smtbx_masks_special_details     
;
A solvent mask was calculated and 82 electrons were 
found in a volume of 480Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.4[C4H8O], 0.6[C4H8O] per Asymmetric Unit 
which account for 80 electrons 
per unit cell.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_vrf_PLAT971_sg_423a_27feb       
;PROBLEM: Check Calcd Resid. Dens.  0.99Ang From Bi1             4.30 eA-3  
RESPONSE: This alert is due to heavy bismuth atom.
;
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8140(2)
_cell_length_b                   13.8767(2)
_cell_length_c                   15.9783(3)
_cell_angle_alpha                98.2010(10)
_cell_angle_beta                 106.435(2)
_cell_angle_gamma                99.4120(10)
_cell_volume                     2223.14(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    37499
_cell_measurement_theta_min      2.8580
_cell_measurement_theta_max      68.1830
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    13.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.582
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.15
_diffrn_ambient_environment      ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            HyPix3000
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -18.00   0.50    0.92    --  -40.33 -61.00-125.00  180
  2  ω    -62.00  27.00   0.50    0.92    --  -40.33  61.00  12.00  178
  3  ω   -150.00 -60.00   0.50    3.69    --  -82.50 -61.00-125.00  180
  4  ω    -71.00 -15.00   0.50    3.69    --  -82.50  61.00  12.00  112
  5  ω     29.00  71.00   0.50    3.69    --   96.67 -61.00-125.00   84
  6  ω     75.00 164.00   0.50    3.69    --   96.67  61.00  12.00  178
  7  ω    -56.00  26.00   0.50    0.92    --  -40.33  50.00 120.00  164
  8  ω    -78.00   4.00   0.50    0.92    --  -40.33 104.00 150.00  164
  9  ω    -43.00  26.00   0.50    0.92    --  -40.33  38.00-150.00  138
 10  ω     18.00 108.00   0.50    0.92    --   40.33  61.00  12.00  180
 11  ω     41.00  99.00   0.50    0.92    --   40.33-138.00 -60.00  116
 12  ω    -35.00  24.00   0.50    0.92    --   40.33 -12.00 -30.00  118
 13  ω     18.00  79.00   0.50    0.92    --   40.33-104.00  60.00  122
 14  ω     10.00  43.00   0.50    0.92    --   40.33  87.00  32.73   66
 15  ω    -30.00  31.00   0.50    0.92    --   40.33 -25.00 -90.00  122
 16  ω    -27.00  63.00   0.50    0.92    --   40.33 -61.00-125.00  180
 17  ω    -35.00  24.00   0.50    0.92    --   40.33 -12.00-150.00  118
 18  ω     14.00 109.00   0.50    0.92    --   40.33  77.00 150.00  190
 19  ω    -35.00  24.00   0.50    0.92    --   40.33 -12.00  60.00  118
 20  ω   -153.00 -78.00   0.50    3.69    --  -82.50 -87.00 -60.00  150
 21  ω    -80.00  -9.00   0.50    3.69    --  -82.50  96.00 -30.00  142
 22  ω   -156.00 -58.00   0.50    3.69    --  -82.50 -17.00   0.00  196
 23  ω   -149.00 -78.00   0.50    3.69    --  -82.50-117.00   0.00  142
 24  ω     28.00 105.00   0.50    3.69    --   96.67 -77.00   0.00  154
 25  ω     83.00 164.00   0.50    3.69    --   96.67  33.00  60.00  162
 26  ω    105.00 170.00   0.50    3.69    --   96.67  96.00 -30.00  130
 27  ω     29.00  83.00   0.50    3.69    --   96.67 -68.00 120.00  108
 28  ω     29.00  68.00   0.50    3.69    --   96.67 -59.00 120.00   78
 29  ω     44.00 127.00   0.50    3.69    --   96.67-145.00  60.00  166
 30  ω    105.00 170.00   0.50    3.69    --   96.67  96.00  60.00  130
 31  ω     83.00 164.00   0.50    3.69    --   96.67  33.00-180.00  162
 32  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00   0.00   54
 33  ω     30.00 109.00   0.50    3.69    --   96.67-117.00 120.00  158
 34  ω     28.00 105.00   0.50    3.69    --   96.67 -77.00 -60.00  154
 35  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00-120.00   54
 36  ω     71.00 170.00   0.50    3.69    --   96.67  17.00 -30.00  198
 37  ω     73.00 165.00   0.50    3.69    --   96.67  68.00 120.00  184
 38  ω     22.00 106.00   0.50    3.69    --   96.67 -96.00 120.00  168
 39  ω     44.00 127.00   0.50    3.69    --   96.67-145.00 120.00  166
 40  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00 -30.00   54
 41  ω     22.00 106.00   0.50    3.69    --   96.67 -96.00-120.00  168
 42  ω     30.00 109.00   0.50    3.69    --   96.67-117.00-120.00  158
 43  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00 120.00   54
 44  ω     27.00 127.00   0.50    3.69    --   96.67 -87.00-120.00  200
 45  ω    105.00 170.00   0.50    3.69    --   96.67  96.00-150.00  130
 46  ω     44.00 127.00   0.50    3.69    --   96.67-145.00-120.00  166
 47  ω    105.00 170.00   0.50    3.69    --   96.67  96.00  30.00  130
 48  ω     44.00 127.00   0.50    3.69    --   96.67-145.00   0.00  166
 49  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00 -60.00   54
 50  ω     70.00 165.00   0.50    3.69    --   96.67  77.00  90.00  190
 51  ω   -109.00 -13.00   0.50    0.92    --  -40.33 -77.00  30.00  192
 52  ω   -108.00 -17.00   0.50    0.92    --  -40.33 -64.00  60.00  182
 53  ω   -107.00 -21.00   0.50    0.92    --  -40.33 -50.00 -60.00  172
 54  ω   -109.00 -13.00   0.50    0.92    --  -40.33 -77.00 150.00  192
 55  ω     17.00 108.00   0.50    0.92    --   40.33  64.00-150.00  182
 56  ω      9.00  43.00   0.50    0.92    --   40.33  90.00   0.60   68
 57  ω      9.00  43.00   0.50    0.92    --   40.33  89.00 115.36   68
 58  ω     13.00  43.00   0.50    0.92    --   40.33  79.00 -72.44   60
 59  ω      9.00  43.00   0.50    0.92    --   40.33  89.00 154.50   68
 60  ω      9.00  43.00   0.50    0.92    --   40.33  90.00 -27.72   68
 61  ω      8.00  35.00   0.50    0.92    --   40.33  93.00 157.37   54
 62  ω     21.00 107.00   0.50    0.92    --   40.33  50.00 -30.00  172
 63  ω      9.00  43.00   0.50    0.92    --   40.33  89.00  96.03   68
 64  ω      8.00  42.00   0.50    0.92    --   40.33  92.00-120.92   68
 65  ω     17.00 108.00   0.50    0.92    --   40.33  64.00  90.00  182
 66  ω     17.00 108.00   0.50    0.92    --   40.33  64.00-120.00  182
 67  ω   -151.00 -77.00   0.50    3.69    --  -82.50 -74.00  69.59  148
 68  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00-120.00  192
 69  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00  60.00  192
 70  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00 120.00  192
 71  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00 -60.00  192
 72  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00  30.00  192
 73  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00-150.00  192
 74  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00   0.00  192
 75  ω   -151.00 -56.00   0.50    3.69    --  -82.50 -74.00 153.96  190
 76  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00 -90.00  192
 77  ω   -151.00 -56.00   0.50    3.69    --  -82.50 -76.00 132.11  190
 78  ω   -150.00 -58.00   0.50    3.69    --  -82.50 -68.00 -90.00  184
 79  ω   -152.00 -56.00   0.50    3.69    --  -82.50 -75.00-137.00  192
 80  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00 -30.00  192
 81  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00-180.00  192
 82  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00  90.00  192
 83  ω   -151.00 -56.00   0.50    3.69    --  -82.50 -74.00-168.86  190
 84  ω     70.00 165.00   0.50    3.69    --   96.67  77.00 -90.00  190
 85  ω     75.00 164.00   0.50    3.69    --   96.67  59.00 -30.00  178
 86  ω     73.00 165.00   0.50    3.69    --   96.67  68.00-180.00  184
 87  ω     70.00 165.00   0.50    3.69    --   96.67  77.00-120.00  190
 88  ω     73.00 165.00   0.50    3.69    --   96.67  68.00  -6.67  184
 89  ω     70.00 165.00   0.50    3.69    --   96.67  77.00  60.00  190
 90  ω     73.00 165.00   0.50    3.69    --   96.67  68.00 150.00  184
 91  ω     70.00 165.00   0.50    3.69    --   96.67  77.00  30.00  190
 92  ω     73.00 165.00   0.50    3.69    --   96.67  68.00 -60.00  184
 93  ω     78.00 163.00   0.50    3.69    --   96.67  50.00-150.00  170
 94  ω     70.00 165.00   0.50    3.69    --   96.67  77.00-150.00  190
;
_diffrn_reflns_number            58543
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_theta_min         2.943
_diffrn_reflns_theta_max         68.456
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8098
_reflns_number_gt                7347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1003P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8098
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.469
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -7 4 0.0768
1 2 9 0.0010
0 0 -10 0.0215
-7 2 6 0.0850
0 -7 8 0.0389
-2 7 -6 0.0117
0 6 -9 0.0128

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 0.81934(2) 0.40818(2) 0.36788(2) 0.02976(10) Uani 1 1 d . . . . .
I1 I 1.10134(3) 0.55304(3) 0.41130(2) 0.03723(12) Uani 1 1 d . . . . .
O1 O 0.7791(4) 0.4298(2) 0.2324(2) 0.0346(8) Uani 1 1 d . . . . .
O2 O 0.6195(3) 0.3328(2) 0.3653(2) 0.0300(7) Uani 1 1 d . . . . .
N2 N 0.6226(4) 0.6135(3) 0.4719(3) 0.0308(9) Uani 1 1 d . . . . .
N1 N 0.5155(4) 0.5156(3) 0.3452(3) 0.0298(8) Uani 1 1 d . . . . .
C22 C 0.7679(5) 0.5221(4) 0.2202(3) 0.0316(10) Uani 1 1 d . . . . .
C5 C 0.4792(5) 0.4474(4) 0.2586(3) 0.0319(10) Uani 1 1 d . . . . .
H5A H 0.559104 0.446126 0.240234 0.038 Uiso 1 1 calc R U . . .
H5B H 0.416048 0.472408 0.213339 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5736(6) 0.8283(4) 0.1941(4) 0.0442(13) Uani 1 1 d . . . . .
H32A H 0.567271 0.814201 0.251330 0.066 Uiso 1 1 calc R U . . .
H32B H 0.505401 0.780214 0.145446 0.066 Uiso 1 1 calc R U . . .
H32C H 0.560729 0.895945 0.189863 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7421(5) 0.6858(4) 0.2799(3) 0.0324(10) Uani 1 1 d . . . . .
H26 H 0.735714 0.730968 0.328415 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7296(5) 0.6779(4) 0.5480(3) 0.0368(11) Uani 1 1 d . . . . .
H20A H 0.792365 0.638540 0.574179 0.055 Uiso 1 1 calc R U . . .
H20B H 0.692312 0.705704 0.592824 0.055 Uiso 1 1 calc R U . . .
H20C H 0.775233 0.732304 0.527500 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7099(5) 0.8198(4) 0.1875(4) 0.0364(11) Uani 1 1 d . . . . .
C6 C 0.4177(5) 0.3428(4) 0.2624(3) 0.0316(10) Uani 1 1 d . . . . .
C11 C 0.2864(5) 0.3032(4) 0.2155(3) 0.0344(11) Uani 1 1 d . . . . .
H11 H 0.235413 0.342698 0.182165 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7601(5) 0.5503(4) 0.1386(3) 0.0352(11) Uani 1 1 d . . . . .
C8 C 0.4412(5) 0.1881(4) 0.3121(3) 0.0313(10) Uani 1 1 d . . . . .
C2 C 0.6363(5) 0.5613(3) 0.3985(3) 0.0299(10) Uani 1 1 d . . . . .
C21 C 0.7594(5) 0.5925(4) 0.2909(3) 0.0289(10) Uani 1 1 d . . . . .
C10 C 0.2272(5) 0.2059(4) 0.2161(3) 0.0342(11) Uani 1 1 d . . . . .
C33 C 0.8158(6) 0.8990(4) 0.2621(4) 0.0418(12) Uani 1 1 d . . . . .
H33A H 0.801043 0.965567 0.255003 0.063 Uiso 1 1 calc R U . . .
H33B H 0.903566 0.893955 0.258470 0.063 Uiso 1 1 calc R U . . .
H33C H 0.810033 0.887607 0.320131 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4238(5) 0.5407(4) 0.3855(3) 0.0337(11) Uani 1 1 d . . . . .
H4 H 0.330589 0.519105 0.361355 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3080(5) 0.1509(4) 0.2637(3) 0.0333(11) Uani 1 1 d . . . . .
H9 H 0.270353 0.083941 0.263407 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7435(5) 0.6461(4) 0.1313(4) 0.0356(11) Uani 1 1 d . . . . .
H24 H 0.738576 0.665372 0.075897 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4897(5) 0.6006(4) 0.4643(4) 0.0352(11) Uani 1 1 d . . . . .
H3 H 0.452796 0.628776 0.506803 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5246(5) 0.1212(4) 0.3616(4) 0.0350(11) Uani 1 1 d . . . . .
C16 C 0.0790(5) 0.1658(4) 0.1674(4) 0.0409(12) Uani 1 1 d . . . . .
C13 C 0.5784(6) 0.1632(4) 0.4623(4) 0.0417(12) Uani 1 1 d . . . . .
H13A H 0.627235 0.117502 0.492134 0.063 Uiso 1 1 calc R U . . .
H13B H 0.504818 0.170346 0.485371 0.063 Uiso 1 1 calc R U . . .
H13C H 0.637601 0.228479 0.473784 0.063 Uiso 1 1 calc R U . . .
C1 C 0.7620(5) 0.5607(3) 0.3797(3) 0.0307(10) Uani 1 1 d . . . . .
H1 H 0.833884 0.608975 0.428627 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7334(5) 0.7163(4) 0.1997(3) 0.0329(10) Uani 1 1 d . . . . .
C7 C 0.4980(5) 0.2872(4) 0.3139(3) 0.0293(10) Uani 1 1 d . . . . .
C15 C 0.6406(6) 0.1128(4) 0.3252(4) 0.0428(13) Uani 1 1 d . . . . .
H15A H 0.696888 0.179035 0.335570 0.064 Uiso 1 1 calc R U . . .
H15B H 0.606431 0.084776 0.261161 0.064 Uiso 1 1 calc R U . . .
H15C H 0.692362 0.069038 0.355745 0.064 Uiso 1 1 calc R U . . .
O3 O 0.1909(8) 0.6999(6) 0.1424(4) 0.101(2) Uani 1 1 d . . . . .
C34 C 0.7193(6) 0.8417(4) 0.0988(4) 0.0443(13) Uani 1 1 d . . . . .
H34A H 0.651424 0.793389 0.050176 0.066 Uiso 1 1 calc R U . . .
H34B H 0.806793 0.836713 0.094559 0.066 Uiso 1 1 calc R U . . .
H34C H 0.705901 0.909214 0.094462 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7702(6) 0.4772(4) 0.0609(4) 0.0444(13) Uani 1 1 d . . . . .
C14 C 0.4445(6) 0.0155(4) 0.3488(4) 0.0427(13) Uani 1 1 d . . . . .
H14A H 0.501358 -0.024780 0.380248 0.064 Uiso 1 1 calc R U . . .
H14B H 0.409959 -0.014686 0.285163 0.064 Uiso 1 1 calc R U . . .
H14C H 0.370842 0.018154 0.372746 0.064 Uiso 1 1 calc R U . . .
C28 C 0.9049(7) 0.4486(5) 0.0863(4) 0.0515(15) Uani 1 1 d . . . . .
H28A H 0.974272 0.506933 0.092929 0.077 Uiso 1 1 calc R U . . .
H28B H 0.906607 0.395315 0.039560 0.077 Uiso 1 1 calc R U . . .
H28C H 0.920102 0.425386 0.142739 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0008(6) 0.2181(6) 0.2190(5) 0.0591(17) Uani 1 1 d . . . . .
H17A H 0.019087 0.201507 0.278232 0.089 Uiso 1 1 calc R U . . .
H17B H -0.093799 0.195884 0.186707 0.089 Uiso 1 1 calc R U . . .
H17C H 0.027092 0.290397 0.224923 0.089 Uiso 1 1 calc R U . . .
C18 C 0.0383(6) 0.0530(5) 0.1586(5) 0.0599(18) Uani 1 1 d . . . . .
H18A H 0.094420 0.019800 0.130990 0.090 Uiso 1 1 calc R U . . .
H18B H -0.054128 0.029625 0.121421 0.090 Uiso 1 1 calc R U . . .
H18C H 0.048551 0.037408 0.217781 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7605(8) 0.5248(5) -0.0221(4) 0.0546(17) Uani 1 1 d . . . . .
H29A H 0.671332 0.536511 -0.045528 0.082 Uiso 1 1 calc R U . . .
H29B H 0.778984 0.479608 -0.067842 0.082 Uiso 1 1 calc R U . . .
H29C H 0.824909 0.588269 -0.005406 0.082 Uiso 1 1 calc R U . . .
C19 C 0.0418(7) 0.1894(6) 0.0739(4) 0.0592(17) Uani 1 1 d . . . . .
H19A H 0.062660 0.261802 0.078343 0.089 Uiso 1 1 calc R U . . .
H19B H -0.052865 0.163590 0.043851 0.089 Uiso 1 1 calc R U . . .
H19C H 0.091939 0.158095 0.039551 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6592(7) 0.3858(5) 0.0337(4) 0.0559(16) Uani 1 1 d . . . . .
H30A H 0.655327 0.358369 0.086372 0.084 Uiso 1 1 calc R U . . .
H30B H 0.675022 0.335652 -0.009518 0.084 Uiso 1 1 calc R U . . .
H30C H 0.575288 0.404255 0.006761 0.084 Uiso 1 1 calc R U . . .
C36 C 0.2632(8) 0.7494(5) 0.2950(5) 0.0626(18) Uani 1 1 d . . . . .
H36A H 0.340067 0.804533 0.305494 0.075 Uiso 1 1 calc R U . . .
H36B H 0.270112 0.724170 0.350672 0.075 Uiso 1 1 calc R U . . .
C37 C 0.1370(9) 0.7827(7) 0.2631(7) 0.085(3) Uani 1 1 d . . . . .
H37A H 0.145723 0.853128 0.290524 0.102 Uiso 1 1 calc R U . . .
H37B H 0.064334 0.740438 0.276080 0.102 Uiso 1 1 calc R U . . .
C35 C 0.2551(8) 0.6687(7) 0.2210(5) 0.072(2) Uani 1 1 d . . . . .
H35A H 0.344428 0.659956 0.221698 0.087 Uiso 1 1 calc R U . . .
H35B H 0.203645 0.604864 0.225575 0.087 Uiso 1 1 calc R U . . .
C38 C 0.1144(10) 0.7697(9) 0.1626(6) 0.092(3) Uani 1 1 d . . . . .
H38A H 0.019676 0.743689 0.128991 0.111 Uiso 1 1 calc R U . . .
H38B H 0.143878 0.834112 0.146900 0.111 Uiso 1 1 calc R U . . .


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 I1 3.1972(4) . ?
Bi1 I1 3.3270(4) 2_766 ?
Bi1 O1 2.158(4) . ?
Bi1 O2 2.227(3) . ?
Bi1 C1 2.298(5) . ?
O1 C22 1.342(6) . ?
O2 C7 1.331(6) . ?
N2 C20 1.474(7) . ?
N2 C2 1.346(6) . ?
N2 C3 1.387(7) . ?
N1 C5 1.470(6) . ?
N1 C2 1.334(6) . ?
N1 C4 1.389(6) . ?
C22 C23 1.399(7) . ?
C22 C21 1.417(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.530(8) . ?
C26 H26 0.9500 . ?
C26 C21 1.367(7) . ?
C26 C25 1.390(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 C33 1.543(8) . ?
C31 C25 1.529(7) . ?
C31 C34 1.518(8) . ?
C6 C11 1.380(7) . ?
C6 C7 1.421(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.400(7) . ?
C23 C24 1.387(7) . ?
C23 C27 1.529(7) . ?
C8 C9 1.396(7) . ?
C8 C12 1.542(7) . ?
C8 C7 1.405(7) . ?
C2 C1 1.474(7) . ?
C21 C1 1.540(7) . ?
C10 C9 1.391(7) . ?
C10 C16 1.537(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.335(8) . ?
C9 H9 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.398(7) . ?
C3 H3 0.9500 . ?
C12 C13 1.537(8) . ?
C12 C15 1.538(8) . ?
C12 C14 1.532(7) . ?
C16 C17 1.532(9) . ?
C16 C18 1.529(8) . ?
C16 C19 1.531(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 H1 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O3 C35 1.417(10) . ?
O3 C38 1.431(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C27 C28 1.531(8) . ?
C27 C29 1.548(8) . ?
C27 C30 1.512(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.488(11) . ?
C36 C35 1.480(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.535(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
I1 Bi1 I1 82.884(10) . 2_766 ?
O1 Bi1 I1 163.26(9) . 2_766 ?
O1 Bi1 I1 87.41(10) . . ?
O1 Bi1 O2 100.80(13) . . ?
O1 Bi1 C1 78.76(15) . . ?
O2 Bi1 I1 166.10(9) . . ?
O2 Bi1 I1 86.37(9) . 2_766 ?
O2 Bi1 C1 91.02(15) . . ?
C1 Bi1 I1 79.50(12) . . ?
C1 Bi1 I1 86.06(13) . 2_766 ?
Bi1 I1 Bi1 97.116(10) . 2_766 ?
C22 O1 Bi1 115.8(3) . . ?
C7 O2 Bi1 145.5(3) . . ?
C2 N2 C20 126.4(4) . . ?
C2 N2 C3 109.4(4) . . ?
C3 N2 C20 124.1(4) . . ?
C2 N1 C5 127.8(4) . . ?
C2 N1 C4 108.8(4) . . ?
C4 N1 C5 123.4(4) . . ?
O1 C22 C23 121.9(4) . . ?
O1 C22 C21 119.4(4) . . ?
C23 C22 C21 118.7(4) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C6 111.7(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C21 C26 H26 119.2 . . ?
C21 C26 C25 121.6(5) . . ?
C25 C26 H26 119.2 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 C31 C33 108.9(5) . . ?
C25 C31 C32 109.6(4) . . ?
C25 C31 C33 108.9(4) . . ?
C34 C31 C32 109.3(5) . . ?
C34 C31 C33 107.9(5) . . ?
C34 C31 C25 112.2(4) . . ?
C11 C6 C5 119.6(4) . . ?
C11 C6 C7 121.7(5) . . ?
C7 C6 C5 118.7(4) . . ?
C6 C11 H11 119.5 . . ?
C6 C11 C10 121.1(5) . . ?
C10 C11 H11 119.5 . . ?
C22 C23 C27 120.5(5) . . ?
C24 C23 C22 117.7(5) . . ?
C24 C23 C27 121.8(5) . . ?
C9 C8 C12 120.7(4) . . ?
C9 C8 C7 118.7(4) . . ?
C7 C8 C12 120.7(4) . . ?
N2 C2 C1 125.5(4) . . ?
N1 C2 N2 107.3(4) . . ?
N1 C2 C1 127.2(4) . . ?
C22 C21 C1 119.1(4) . . ?
C26 C21 C22 121.3(5) . . ?
C26 C21 C1 119.6(4) . . ?
C11 C10 C16 119.9(5) . . ?
C9 C10 C11 116.7(5) . . ?
C9 C10 C16 123.3(5) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C4 H4 126.0 . . ?
C3 C4 N1 108.0(4) . . ?
C3 C4 H4 126.0 . . ?
C8 C9 H9 118.0 . . ?
C10 C9 C8 124.0(5) . . ?
C10 C9 H9 118.0 . . ?
C23 C24 H24 117.7 . . ?
C23 C24 C25 124.6(5) . . ?
C25 C24 H24 117.7 . . ?
N2 C3 H3 126.7 . . ?
C4 C3 N2 106.6(4) . . ?
C4 C3 H3 126.7 . . ?
C13 C12 C8 111.5(4) . . ?
C13 C12 C15 109.3(4) . . ?
C15 C12 C8 109.5(4) . . ?
C14 C12 C8 112.1(4) . . ?
C14 C12 C13 106.9(4) . . ?
C14 C12 C15 107.4(4) . . ?
C17 C16 C10 108.7(5) . . ?
C18 C16 C10 112.3(5) . . ?
C18 C16 C17 109.3(6) . . ?
C18 C16 C19 108.3(5) . . ?
C19 C16 C10 110.5(5) . . ?
C19 C16 C17 107.5(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Bi1 C1 H1 108.3 . . ?
C2 C1 Bi1 114.8(3) . . ?
C2 C1 C21 111.9(4) . . ?
C2 C1 H1 108.3 . . ?
C21 C1 Bi1 104.8(3) . . ?
C21 C1 H1 108.3 . . ?
C26 C25 C31 121.1(5) . . ?
C26 C25 C24 116.1(4) . . ?
C24 C25 C31 122.7(5) . . ?
O2 C7 C6 118.8(4) . . ?
O2 C7 C8 123.2(4) . . ?
C8 C7 C6 117.8(4) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C35 O3 C38 109.6(7) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C27 C28 109.8(5) . . ?
C23 C27 C29 111.4(5) . . ?
C28 C27 C29 106.5(5) . . ?
C30 C27 C23 110.8(5) . . ?
C30 C27 C28 111.1(5) . . ?
C30 C27 C29 107.1(5) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C35 C36 C37 103.5(7) . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C36 C37 C38 102.2(7) . . ?
H37A C37 H37B 109.2 . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
O3 C35 C36 105.1(7) . . ?
O3 C35 H35A 110.7 . . ?
O3 C35 H35B 110.7 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O3 C38 C37 105.9(7) . . ?
O3 C38 H38A 110.6 . . ?
O3 C38 H38B 110.6 . . ?
C37 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?

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 O1 C22 C23 171.1(4) . . . . ?
Bi1 O1 C22 C21 -11.1(6) . . . . ?
Bi1 O2 C7 C6 -65.0(7) . . . . ?
Bi1 O2 C7 C8 119.3(5) . . . . ?
O1 C22 C23 C24 177.5(5) . . . . ?
O1 C22 C23 C27 -2.8(8) . . . . ?
O1 C22 C21 C26 -177.1(4) . . . . ?
O1 C22 C21 C1 -0.5(7) . . . . ?
N2 C2 C1 Bi1 117.5(4) . . . . ?
N2 C2 C1 C21 -123.1(5) . . . . ?
N1 C5 C6 C11 112.9(5) . . . . ?
N1 C5 C6 C7 -67.8(6) . . . . ?
N1 C2 C1 Bi1 -66.4(6) . . . . ?
N1 C2 C1 C21 52.9(6) . . . . ?
N1 C4 C3 N2 0.8(5) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C22 C23 C27 C28 -61.6(7) . . . . ?
C22 C23 C27 C29 -179.4(5) . . . . ?
C22 C23 C27 C30 61.4(7) . . . . ?
C22 C21 C1 Bi1 10.3(5) . . . . ?
C22 C21 C1 C2 -114.7(5) . . . . ?
C5 N1 C2 N2 -177.8(4) . . . . ?
C5 N1 C2 C1 5.5(8) . . . . ?
C5 N1 C4 C3 177.7(4) . . . . ?
C5 C6 C11 C10 178.7(5) . . . . ?
C5 C6 C7 O2 7.9(7) . . . . ?
C5 C6 C7 C8 -176.1(4) . . . . ?
C32 C31 C25 C26 -64.8(6) . . . . ?
C32 C31 C25 C24 113.2(6) . . . . ?
C26 C21 C1 Bi1 -173.1(4) . . . . ?
C26 C21 C1 C2 61.9(6) . . . . ?
C20 N2 C2 N1 -178.1(4) . . . . ?
C20 N2 C2 C1 -1.4(8) . . . . ?
C20 N2 C3 C4 177.6(5) . . . . ?
C6 C11 C10 C9 -2.0(8) . . . . ?
C6 C11 C10 C16 176.7(5) . . . . ?
C11 C6 C7 O2 -172.8(5) . . . . ?
C11 C6 C7 C8 3.1(7) . . . . ?
C11 C10 C9 C8 2.0(8) . . . . ?
C11 C10 C16 C17 -70.9(7) . . . . ?
C11 C10 C16 C18 168.0(6) . . . . ?
C11 C10 C16 C19 46.9(7) . . . . ?
C23 C22 C21 C26 0.9(7) . . . . ?
C23 C22 C21 C1 177.4(4) . . . . ?
C23 C24 C25 C26 0.5(8) . . . . ?
C23 C24 C25 C31 -177.6(5) . . . . ?
C2 N2 C3 C4 -0.4(6) . . . . ?
C2 N1 C5 C6 113.6(5) . . . . ?
C2 N1 C4 C3 -1.0(5) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C21 C22 C23 C27 179.4(5) . . . . ?
C21 C26 C25 C31 178.1(5) . . . . ?
C21 C26 C25 C24 0.0(7) . . . . ?
C33 C31 C25 C26 54.2(6) . . . . ?
C33 C31 C25 C24 -127.9(5) . . . . ?
C4 N1 C5 C6 -64.8(6) . . . . ?
C4 N1 C2 N2 0.8(5) . . . . ?
C4 N1 C2 C1 -175.9(5) . . . . ?
C9 C8 C12 C13 -118.8(5) . . . . ?
C9 C8 C12 C15 120.0(5) . . . . ?
C9 C8 C12 C14 0.9(7) . . . . ?
C9 C8 C7 O2 172.7(5) . . . . ?
C9 C8 C7 C6 -3.1(7) . . . . ?
C9 C10 C16 C17 107.6(6) . . . . ?
C9 C10 C16 C18 -13.5(8) . . . . ?
C9 C10 C16 C19 -134.5(6) . . . . ?
C24 C23 C27 C28 118.1(6) . . . . ?
C24 C23 C27 C29 0.4(8) . . . . ?
C24 C23 C27 C30 -118.8(6) . . . . ?
C3 N2 C2 N1 -0.2(5) . . . . ?
C3 N2 C2 C1 176.5(4) . . . . ?
C12 C8 C9 C10 -178.7(5) . . . . ?
C12 C8 C7 O2 -8.0(7) . . . . ?
C12 C8 C7 C6 176.2(4) . . . . ?
C16 C10 C9 C8 -176.6(5) . . . . ?
C25 C26 C21 C22 -0.7(7) . . . . ?
C25 C26 C21 C1 -177.2(4) . . . . ?
C7 C6 C11 C10 -0.6(8) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C7 C8 C12 C13 61.9(6) . . . . ?
C7 C8 C12 C15 -59.3(6) . . . . ?
C7 C8 C12 C14 -178.4(5) . . . . ?
C34 C31 C25 C26 173.5(5) . . . . ?
C34 C31 C25 C24 -8.5(7) . . . . ?
C27 C23 C24 C25 179.9(5) . . . . ?
C36 C37 C38 O3 21.2(10) . . . . ?
C37 C36 C35 O3 36.4(9) . . . . ?
C35 O3 C38 C37 1.0(11) . . . . ?
C35 C36 C37 C38 -34.5(9) . . . . ?
C38 O3 C35 C36 -23.3(10) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 251.8 33.3 '0.8 THF'
2 0.500 0.000 0.000 227.6 49.3 '1.2 THF'

####################################################################### 
# 
# 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_sg_356_23decnew
_database_code_depnum_ccdc_archive 'CCDC 2348039'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-05-30
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C13) = Uanis(C11) = Uanis(C14)
Uanis(C15) = Uanis(C17) = Uanis(C16) = Uanis(C18)
Uanis(C44) = Uanis(C43) = Uanis(C45)
3.a Ternary CH refined with riding coordinates:
 C25(H25), C40(H40), C28(H28), C43(H43)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C33(H33), C2(H2), C32(H32), C10(H10), C3(H3), C21(H21), C8(H8),
 C23(H23), C37(H37), C36(H36), C38(H38), C22(H22), C51(H51), C47(H47), C50(H50),
  C49(H49), C48(H48)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C26(H26A,H26B,
 H26C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C29(H29A,H29B,H29C), C27(H27A,
 H27B,H27C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C17(H17A,H17B,H17C), C52(H52A,H52B,H52C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C104 H138 Bi2 Br4 N8 O2'
_chemical_formula_moiety         'C90 H122 Bi2 Br4 N8 O2, 2(C7 H8)'
_chemical_formula_weight         2269.82
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_vrf_PLAT780_sg_356_23decnew     
;PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: This alert is due to the disorder of the solvent molecule.
;
_vrf_PLAT971_sg_356_23decnew     
;PROBLEM: Check Calcd Resid. Dens.  1.84Ang From C33             4.36 eA-3  
RESPONSE: This alert is due to the heavy bismuth atom.
;
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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.
;

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'

_cell_length_a                   14.7082(2)
_cell_length_b                   19.7308(2)
_cell_length_c                   18.4697(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.8870(10)
_cell_angle_gamma                90
_cell_volume                     5224.98(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    40681
_cell_measurement_theta_min      3.2800
_cell_measurement_theta_max      68.1230
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    8.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.376
_shelx_estimated_absorpt_T_max   0.670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.15
_diffrn_ambient_environment      ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            HyPix3000
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  28.00   0.50    1.40    --  -40.33  98.00-168.00  206
  2  ω     -6.00  75.00   0.50    1.40    --   40.33 -98.00  84.00  162
  3  ω    -81.00  -9.00   0.50    5.61    --  -82.50  98.00-168.00  144
  4  ω     23.00 106.00   0.50    5.61    --   96.67 -98.00  84.00  166
  5  ω    106.00 170.00   0.50    5.61    --   96.67  98.00-168.00  128
  6  ω    -31.00  30.00   0.50    1.40    --  -40.33  25.00-180.00  122
  7  ω    -43.00  26.00   0.50    1.40    --  -40.33  38.00-150.00  138
  8  ω   -106.00 -25.00   0.50    1.40    --  -40.33 -38.00-120.00  162
  9  ω    -56.00  26.00   0.50    1.40    --  -40.33  50.00  60.00  164
 10  ω    -31.00  30.00   0.50    1.40    --  -40.33  25.00 120.00  122
 11  ω    -24.00  35.00   0.50    1.40    --  -40.33  12.00  90.00  118
 12  ω    -96.00 -19.00   0.50    1.40    --  -40.33 138.00-180.00  154
 13  ω    -24.00  35.00   0.50    1.40    --  -40.33  12.00-150.00  118
 14  ω    -35.00  24.00   0.50    1.40    --   40.33 -12.00 -60.00  118
 15  ω    -47.00 -15.00   0.50    5.61    --  -82.50  42.00 -30.00   64
 16  ω    -47.00 -15.00   0.50    5.61    --  -82.50  42.00 -60.00   64
 17  ω   -153.00 -78.00   0.50    5.61    --  -82.50 -87.00 -30.00  150
 18  ω   -156.00 -85.00   0.50    5.61    --  -82.50 -98.00  84.00  142
 19  ω   -156.00 -58.00   0.50    5.61    --  -82.50 -17.00 120.00  196
 20  ω    -47.00 -15.00   0.50    5.61    --  -82.50  42.00  30.00   64
 21  ω   -157.00 -83.00   0.50    5.61    --  -82.50 -96.00  90.00  148
 22  ω     30.00 109.00   0.50    5.61    --   96.67-117.00-120.00  158
 23  ω     22.00 106.00   0.50    5.61    --   96.67 -96.00  30.00  168
 24  ω     78.00 163.00   0.50    5.61    --   96.67  50.00 -60.00  170
 25  ω     44.00 127.00   0.50    5.61    --   96.67-145.00-120.00  166
 26  ω     30.00  57.00   0.50    5.61    --   96.67 -50.00  90.00   54
 27  ω     29.00  68.00   0.50    5.61    --   96.67 -59.00 -60.00   78
 28  ω     83.00 164.00   0.50    5.61    --   96.67  33.00 -90.00  162
 29  ω     29.00  68.00   0.50    5.61    --   96.67 -59.00-150.00   78
 30  ω     30.00  57.00   0.50    5.61    --   96.67 -50.00 -90.00   54
 31  ω     29.00  83.00   0.50    5.61    --   96.67 -68.00 120.00  108
 32  ω     30.00  57.00   0.50    5.61    --   96.67 -50.00 120.00   54
 33  ω    105.00 170.00   0.50    5.61    --   96.67  96.00-150.00  130
 34  ω     29.00  83.00   0.50    5.61    --   96.67 -68.00  90.00  108
 35  ω     99.00 164.00   0.50    5.61    --   96.67 117.00 120.00  130
 36  ω     28.00 105.00   0.50    5.61    --   96.67 -77.00 -90.00  154
 37  ω     29.00  68.00   0.50    5.61    --   96.67 -59.00  60.00   78
 38  ω     30.00  57.00   0.50    5.61    --   96.67 -50.00 150.00   54
 39  ω     99.00 164.00   0.50    5.61    --   96.67 117.00 150.00  130
 40  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00-150.00  192
 41  ω    -31.00  30.00   0.50    1.40    --  -40.33  25.00   0.00  122
 42  ω   -108.00 -17.00   0.50    1.40    --  -40.33 -64.00  90.00  182
 43  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00-120.00  192
 44  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00 -60.00  192
 45  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00  30.00  192
 46  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00-180.00  192
 47  ω     21.00 107.00   0.50    1.40    --   40.33  50.00  60.00  172
 48  ω     14.00 109.00   0.50    1.40    --   40.33  77.00  90.00  190
 49  ω     14.00 109.00   0.50    1.40    --   40.33  77.00   0.00  190
 50  ω     14.00 109.00   0.50    1.40    --   40.33  77.00 -30.00  190
 51  ω     14.00 109.00   0.50    1.40    --   40.33  77.00-180.00  190
 52  ω     70.00 144.00   0.50    5.61    --   96.67  77.00-180.00  148
 53  ω     70.00 165.00   0.50    5.61    --   96.67  77.00  60.00  190
 54  ω     80.00 163.00   0.50    5.61    --   96.67  42.00   0.00  166
;
_diffrn_reflns_number            66659
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_theta_min         3.323
_diffrn_reflns_theta_max         68.303
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9506
_reflns_number_gt                8614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²+18.8683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9506
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.418
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 4 11 0.0470
-5 -1 7 0.0589
-1 -4 -11 0.0401
9 3 2 0.0357
3 -3 -12 0.0206
-1 -13 0 0.0145
2 13 1 0.0375
-4 10 -5 0.0392
2 9 -8 0.0191
0 -9 8 0.0200

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 0.68914(2) 0.67344(2) 0.51882(2) 0.02225(9) Uani 1 1 d . . . . .
Br2 Br 0.66323(4) 0.58069(3) 0.63613(3) 0.02805(13) Uani 1 1 d . . . . .
Br1 Br 0.67606(4) 0.78416(3) 0.42389(4) 0.03611(15) Uani 1 1 d . . . . .
O1 O 0.7335(2) 0.59675(17) 0.44738(19) 0.0254(7) Uani 1 1 d . . . . .
N2 N 0.3900(3) 0.6551(2) 0.4124(2) 0.0232(9) Uani 1 1 d . . . . .
N4 N 0.4092(3) 0.2485(2) 0.4140(2) 0.0251(9) Uani 1 1 d . . . . .
N3 N 0.4837(3) 0.1592(2) 0.3854(3) 0.0257(9) Uani 1 1 d . . . . .
N1 N 0.5075(3) 0.5865(2) 0.4356(2) 0.0216(8) Uani 1 1 d . . . . .
C12 C 0.8397(5) 0.6731(3) 0.3445(3) 0.0341(6) Uani 1 1 d . . . . .
H12A H 0.818008 0.682737 0.389861 0.051 Uiso 1 1 calc R U . . .
H12B H 0.796606 0.693346 0.301780 0.051 Uiso 1 1 calc R U . . .
H12C H 0.902110 0.692449 0.348784 0.051 Uiso 1 1 calc R U . . .
C1 C 0.5406(3) 0.6489(2) 0.4632(3) 0.0220(10) Uani 1 1 d . . . . .
C31 C 0.4217(4) 0.1827(3) 0.4229(3) 0.0254(11) Uani 1 1 d . . . . .
H31 H 0.390702 0.155227 0.452088 0.031 Uiso 1 1 calc R U . . .
C33 C 0.4662(4) 0.2685(3) 0.3690(3) 0.0286(11) Uani 1 1 d . . . . .
H33 H 0.472533 0.313635 0.352829 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3505(4) 0.7347(3) 0.2782(3) 0.0294(11) Uani 1 1 d . . . . .
H25 H 0.402859 0.701875 0.294754 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8436(4) 0.5975(3) 0.3337(3) 0.0341(6) Uani 1 1 d . . . . .
C2 C 0.4666(4) 0.6913(3) 0.4486(3) 0.0242(10) Uani 1 1 d . . . . .
H2 H 0.467398 0.738060 0.461234 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2345(4) 0.6732(3) 0.4346(3) 0.0274(11) Uani 1 1 d . . . . .
C9 C 0.6289(4) 0.4846(3) 0.2535(3) 0.0305(11) Uani 1 1 d . . . . .
C19 C 0.2974(4) 0.6834(3) 0.3890(3) 0.0252(11) Uani 1 1 d . . . . .
C32 C 0.5127(4) 0.2136(3) 0.3508(3) 0.0283(11) Uani 1 1 d . . . . .
H32 H 0.556582 0.213272 0.320107 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6166(3) 0.5255(2) 0.3749(3) 0.0225(10) Uani 1 1 d . . . . .
C10 C 0.5828(4) 0.4878(3) 0.3114(3) 0.0266(11) Uani 1 1 d . . . . .
H10 H 0.526302 0.463306 0.307201 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4165(4) 0.5911(3) 0.4049(3) 0.0237(10) Uani 1 1 d . . . . .
H3 H 0.377528 0.555224 0.381721 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5644(3) 0.5244(2) 0.4360(3) 0.0232(10) Uani 1 1 d . . . . .
H4A H 0.523196 0.484185 0.429992 0.028 Uiso 1 1 calc R U . . .
H4B H 0.609399 0.520525 0.484457 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1469(4) 0.7040(3) 0.4119(3) 0.0317(12) Uani 1 1 d . . . . .
H21 H 0.101521 0.698069 0.440776 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2788(4) 0.7226(3) 0.3247(3) 0.0268(11) Uani 1 1 d . . . . .
C40 C 0.3630(4) 0.0655(3) 0.2861(3) 0.0328(12) Uani 1 1 d . . . . .
H40 H 0.360317 0.116087 0.286526 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9147(4) 0.5699(3) 0.4014(3) 0.0341(6) Uani 1 1 d . . . . .
H13A H 0.973492 0.594869 0.407211 0.051 Uiso 1 1 calc R U . . .
H13B H 0.925856 0.521664 0.393824 0.051 Uiso 1 1 calc R U . . .
H13C H 0.890137 0.575410 0.446150 0.051 Uiso 1 1 calc R U . . .
C34 C 0.5136(4) 0.0891(3) 0.3834(3) 0.0267(11) Uani 1 1 d . . . . .
C35 C 0.4545(4) 0.0437(3) 0.3376(3) 0.0289(11) Uani 1 1 d . . . . .
C28 C 0.2574(4) 0.6314(3) 0.5058(3) 0.0331(12) Uani 1 1 d . . . . .
H28 H 0.319742 0.609900 0.509059 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7129(4) 0.5213(3) 0.2634(3) 0.0300(11) Uani 1 1 d . . . . .
H8 H 0.746572 0.519216 0.225118 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1907(4) 0.7526(3) 0.3056(3) 0.0314(12) Uani 1 1 d . . . . .
H23 H 0.175082 0.780280 0.262567 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7494(4) 0.5603(3) 0.3259(3) 0.0270(11) Uani 1 1 d . . . . .
C37 C 0.5667(4) -0.0435(3) 0.3840(3) 0.0372(13) Uani 1 1 d . . . . .
H37 H 0.584453 -0.089876 0.385078 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4823(4) -0.0235(3) 0.3393(3) 0.0348(13) Uani 1 1 d . . . . .
H36 H 0.443288 -0.056079 0.309640 0.042 Uiso 1 1 calc R U . . .
C38 C 0.6251(4) 0.0028(3) 0.4269(3) 0.0328(12) Uani 1 1 d . . . . .
H38 H 0.683222 -0.011914 0.456368 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5928(7) 0.4403(5) 0.1851(5) 0.0683(12) Uani 1 1 d . . . . .
C43 C 0.6649(6) 0.1217(4) 0.4756(4) 0.0555(11) Uani 1 1 d . . . . .
H43 H 0.630426 0.165455 0.474643 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7003(3) 0.5640(3) 0.3846(3) 0.0241(10) Uani 1 1 d . . . . .
C39 C 0.6003(4) 0.0712(3) 0.4278(3) 0.0304(11) Uani 1 1 d . . . . .
C14 C 0.8842(4) 0.5879(3) 0.2657(3) 0.0341(6) Uani 1 1 d . . . . .
H14A H 0.840875 0.606240 0.221941 0.051 Uiso 1 1 calc R U . . .
H14B H 0.893852 0.539468 0.258334 0.051 Uiso 1 1 calc R U . . .
H14C H 0.943965 0.611744 0.272941 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3903(5) 0.8069(3) 0.2918(4) 0.0429(15) Uani 1 1 d . . . . .
H26A H 0.340296 0.839958 0.275003 0.064 Uiso 1 1 calc R U . . .
H26B H 0.439207 0.813444 0.264115 0.064 Uiso 1 1 calc R U . . .
H26C H 0.416660 0.813285 0.344970 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1259(4) 0.7427(3) 0.3484(3) 0.0340(12) Uani 1 1 d . . . . .
H22 H 0.065916 0.762872 0.333769 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2789(4) 0.0387(4) 0.3121(4) 0.0431(15) Uani 1 1 d . . . . .
H41A H 0.279537 -0.010948 0.311493 0.065 Uiso 1 1 calc R U . . .
H41B H 0.221692 0.055184 0.278855 0.065 Uiso 1 1 calc R U . . .
H41C H 0.281176 0.054645 0.362734 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3585(4) 0.0427(3) 0.2064(3) 0.0393(14) Uani 1 1 d . . . . .
H42A H 0.413602 0.059293 0.190303 0.059 Uiso 1 1 calc R U . . .
H42B H 0.302090 0.061000 0.173782 0.059 Uiso 1 1 calc R U . . .
H42C H 0.356984 -0.006961 0.204045 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1869(5) 0.5747(3) 0.5058(4) 0.0442(15) Uani 1 1 d . . . . .
H29A H 0.206845 0.546967 0.550606 0.066 Uiso 1 1 calc R U . . .
H29B H 0.182941 0.546255 0.461728 0.066 Uiso 1 1 calc R U . . .
H29C H 0.125521 0.594359 0.505195 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3118(4) 0.7243(3) 0.1955(3) 0.0406(14) Uani 1 1 d . . . . .
H27A H 0.279722 0.680481 0.187254 0.061 Uiso 1 1 calc R U . . .
H27B H 0.363046 0.725014 0.169488 0.061 Uiso 1 1 calc R U . . .
H27C H 0.267603 0.760689 0.176320 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2647(6) 0.6768(4) 0.5741(4) 0.0476(17) Uani 1 1 d . . . . .
H30A H 0.204468 0.698763 0.572217 0.071 Uiso 1 1 calc R U . . .
H30B H 0.312525 0.711460 0.574459 0.071 Uiso 1 1 calc R U . . .
H30C H 0.281790 0.649237 0.619199 0.071 Uiso 1 1 calc R U . . .
C51 C 0.0797(6) 0.7539(4) 0.6858(5) 0.061(2) Uani 1 1 d . . . . .
H51 H 0.118786 0.751059 0.734148 0.074 Uiso 1 1 calc R U . . .
C46 C 0.0473(6) 0.6955(5) 0.6502(5) 0.064(2) Uani 1 1 d . . . . .
C47 C -0.0101(6) 0.7014(5) 0.5791(5) 0.069(2) Uani 1 1 d . . . . .
H47 H -0.034963 0.661754 0.552759 0.083 Uiso 1 1 calc R U . . .
C44 C 0.7519(5) 0.1351(4) 0.4472(4) 0.0555(11) Uani 1 1 d . . . . .
H44A H 0.786837 0.092766 0.447411 0.083 Uiso 1 1 calc R U . . .
H44B H 0.790820 0.168395 0.479274 0.083 Uiso 1 1 calc R U . . .
H44C H 0.734399 0.152777 0.396377 0.083 Uiso 1 1 calc R U . . .
C45 C 0.6949(6) 0.0984(4) 0.5570(4) 0.0555(11) Uani 1 1 d . . . . .
H45A H 0.639759 0.094348 0.578236 0.083 Uiso 1 1 calc R U . . .
H45B H 0.737904 0.131762 0.585392 0.083 Uiso 1 1 calc R U . . .
H45C H 0.726115 0.054352 0.559104 0.083 Uiso 1 1 calc R U . . .
C50 C 0.0584(7) 0.8170(5) 0.6550(6) 0.076(3) Uani 1 1 d . . . . .
H50 H 0.081386 0.856711 0.682154 0.092 Uiso 1 1 calc R U . . .
C17 C 0.6073(7) 0.3659(5) 0.2068(5) 0.0683(12) Uani 1 1 d . . . . .
H17A H 0.580487 0.337360 0.163962 0.102 Uiso 1 1 calc R U . . .
H17B H 0.576412 0.355979 0.247511 0.102 Uiso 1 1 calc R U . . .
H17C H 0.674155 0.356529 0.223037 0.102 Uiso 1 1 calc R U . . .
C49 C 0.0023(8) 0.8221(6) 0.5829(7) 0.085(3) Uani 1 1 d . . . . .
H49 H -0.011831 0.865197 0.560185 0.102 Uiso 1 1 calc R U . . .
C48 C -0.0311(7) 0.7650(7) 0.5465(5) 0.088(3) Uani 1 1 d . . . . .
H48 H -0.069558 0.768117 0.497856 0.105 Uiso 1 1 calc R U . . .
C52 C 0.0702(8) 0.6279(5) 0.6838(7) 0.086(3) Uani 1 1 d . . . . .
H52A H 0.124237 0.609414 0.667693 0.130 Uiso 1 1 calc R U . . .
H52B H 0.016685 0.597591 0.668016 0.130 Uiso 1 1 calc R U . . .
H52C H 0.084808 0.632012 0.738072 0.130 Uiso 1 1 calc R U . . .
C16 C 0.6376(7) 0.4546(5) 0.1220(5) 0.0683(12) Uani 1 1 d . . . . .
H16A H 0.705197 0.448217 0.138142 0.102 Uiso 1 1 calc R U . . .
H16B H 0.624394 0.501417 0.105269 0.102 Uiso 1 1 calc R U . . .
H16C H 0.612767 0.423481 0.080971 0.102 Uiso 1 1 calc R U . . .
C18 C 0.4878(6) 0.4501(5) 0.1568(5) 0.0683(12) Uani 1 1 d . . . . .
H18A H 0.466009 0.422509 0.112213 0.102 Uiso 1 1 calc R U . . .
H18B H 0.474537 0.497955 0.144836 0.102 Uiso 1 1 calc R U . . .
H18C H 0.455498 0.436005 0.195394 0.102 Uiso 1 1 calc R U . . .


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 Br2 2.9253(6) . ?
Bi1 Br1 2.7809(6) . ?
Bi1 O1 2.200(3) . ?
Bi1 N4 2.609(4) 3_666 ?
Bi1 C1 2.250(5) . ?
O1 C6 1.322(6) . ?
N2 C2 1.377(7) . ?
N2 C19 1.447(7) . ?
N2 C3 1.338(6) . ?
N4 C31 1.316(7) . ?
N4 C33 1.365(7) . ?
N3 C31 1.345(7) . ?
N3 C32 1.365(7) . ?
N3 C34 1.455(6) . ?
N1 C1 1.379(6) . ?
N1 C3 1.335(7) . ?
N1 C4 1.484(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.507(7) . ?
C1 C2 1.351(7) . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.361(7) . ?
C25 H25 1.0000 . ?
C25 C24 1.519(7) . ?
C25 C26 1.540(8) . ?
C25 C27 1.521(8) . ?
C11 C13 1.540(8) . ?
C11 C7 1.546(8) . ?
C11 C14 1.518(8) . ?
C2 H2 0.9500 . ?
C20 C19 1.398(8) . ?
C20 C21 1.402(8) . ?
C20 C28 1.525(8) . ?
C9 C10 1.388(8) . ?
C9 C8 1.407(8) . ?
C9 C15 1.531(9) . ?
C19 C24 1.392(8) . ?
C32 H32 0.9500 . ?
C5 C10 1.385(7) . ?
C5 C4 1.499(7) . ?
C5 C6 1.424(7) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.376(8) . ?
C24 C23 1.397(8) . ?
C40 H40 1.0000 . ?
C40 C35 1.525(8) . ?
C40 C41 1.518(8) . ?
C40 C42 1.526(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C34 C35 1.395(8) . ?
C34 C39 1.399(8) . ?
C35 C36 1.386(7) . ?
C28 H28 1.0000 . ?
C28 C29 1.526(9) . ?
C28 C30 1.531(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.393(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(8) . ?
C7 C6 1.432(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.386(9) . ?
C37 C38 1.379(9) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.399(8) . ?
C15 C17 1.525(13) . ?
C15 C16 1.488(12) . ?
C15 C18 1.529(13) . ?
C43 H43 1.0000 . ?
C43 C39 1.516(9) . ?
C43 C44 1.510(10) . ?
C43 C45 1.539(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C46 1.360(12) . ?
C51 C50 1.376(13) . ?
C46 C47 1.398(14) . ?
C46 C52 1.476(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.405(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C48 1.348(16) . ?
C48 H48 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Br1 Bi1 Br2 163.011(18) . . ?
O1 Bi1 Br2 96.83(9) . . ?
O1 Bi1 Br1 98.64(9) . . ?
O1 Bi1 N4 164.03(13) . 3_666 ?
O1 Bi1 C1 88.05(16) . . ?
N4 Bi1 Br2 80.78(9) 3_666 . ?
N4 Bi1 Br1 82.42(9) 3_666 . ?
C1 Bi1 Br2 85.99(13) . . ?
C1 Bi1 Br1 87.56(13) . . ?
C1 Bi1 N4 76.05(16) . 3_666 ?
C6 O1 Bi1 139.6(3) . . ?
C2 N2 C19 123.9(4) . . ?
C3 N2 C2 108.4(4) . . ?
C3 N2 C19 127.7(4) . . ?
C31 N4 Bi1 126.9(3) . 3_666 ?
C31 N4 C33 105.9(4) . . ?
C33 N4 Bi1 126.9(3) . 3_666 ?
C31 N3 C32 106.7(4) . . ?
C31 N3 C34 125.7(4) . . ?
C32 N3 C34 127.5(4) . . ?
C1 N1 C4 125.7(4) . . ?
C3 N1 C1 109.5(4) . . ?
C3 N1 C4 124.7(4) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
N1 C1 Bi1 125.9(3) . . ?
C2 C1 Bi1 127.9(4) . . ?
C2 C1 N1 106.1(4) . . ?
N4 C31 N3 111.6(5) . . ?
N4 C31 H31 124.2 . . ?
N3 C31 H31 124.2 . . ?
N4 C33 H33 125.4 . . ?
C32 C33 N4 109.3(5) . . ?
C32 C33 H33 125.4 . . ?
C24 C25 H25 108.1 . . ?
C24 C25 C26 109.9(5) . . ?
C24 C25 C27 113.3(5) . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 109.4(5) . . ?
C12 C11 C13 106.4(5) . . ?
C12 C11 C7 115.0(5) . . ?
C12 C11 C14 105.5(5) . . ?
C13 C11 C7 109.9(4) . . ?
C14 C11 C13 107.8(5) . . ?
C14 C11 C7 111.9(5) . . ?
N2 C2 H2 126.0 . . ?
C1 C2 N2 108.1(4) . . ?
C1 C2 H2 126.0 . . ?
C19 C20 C21 116.4(5) . . ?
C19 C20 C28 123.4(5) . . ?
C21 C20 C28 120.2(5) . . ?
C10 C9 C8 116.3(5) . . ?
C10 C9 C15 121.5(6) . . ?
C8 C9 C15 122.2(6) . . ?
C20 C19 N2 118.0(5) . . ?
C24 C19 N2 117.5(5) . . ?
C24 C19 C20 124.4(5) . . ?
N3 C32 H32 126.7 . . ?
C33 C32 N3 106.5(5) . . ?
C33 C32 H32 126.7 . . ?
C10 C5 C4 118.9(4) . . ?
C10 C5 C6 121.9(5) . . ?
C6 C5 C4 119.1(4) . . ?
C9 C10 H10 118.9 . . ?
C5 C10 C9 122.2(5) . . ?
C5 C10 H10 118.9 . . ?
N2 C3 H3 126.1 . . ?
N1 C3 N2 107.9(4) . . ?
N1 C3 H3 126.1 . . ?
N1 C4 C5 111.6(4) . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 119.6 . . ?
C19 C24 C25 122.7(5) . . ?
C19 C24 C23 116.4(5) . . ?
C23 C24 C25 120.9(5) . . ?
C35 C40 H40 107.9 . . ?
C35 C40 C42 111.1(5) . . ?
C41 C40 H40 107.9 . . ?
C41 C40 C35 111.9(5) . . ?
C41 C40 C42 109.8(5) . . ?
C42 C40 H40 107.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C35 C34 N3 118.3(5) . . ?
C35 C34 C39 123.9(5) . . ?
C39 C34 N3 117.8(5) . . ?
C34 C35 C40 122.8(5) . . ?
C36 C35 C40 119.9(5) . . ?
C36 C35 C34 117.3(5) . . ?
C20 C28 H28 107.7 . . ?
C20 C28 C29 112.2(5) . . ?
C20 C28 C30 110.8(5) . . ?
C29 C28 H28 107.7 . . ?
C29 C28 C30 110.6(5) . . ?
C30 C28 H28 107.7 . . ?
C9 C8 H8 118.1 . . ?
C7 C8 C9 123.8(5) . . ?
C7 C8 H8 118.1 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
C8 C7 C11 120.8(5) . . ?
C8 C7 C6 119.3(5) . . ?
C6 C7 C11 119.8(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C38 C37 C36 121.0(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(6) . . ?
C37 C36 H36 119.8 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(5) . . ?
C39 C38 H38 119.5 . . ?
C17 C15 C9 109.3(7) . . ?
C17 C15 C18 106.4(7) . . ?
C16 C15 C9 114.0(7) . . ?
C16 C15 C17 109.2(8) . . ?
C16 C15 C18 107.4(8) . . ?
C18 C15 C9 110.4(7) . . ?
C39 C43 H43 107.9 . . ?
C39 C43 C45 112.2(6) . . ?
C44 C43 H43 107.9 . . ?
C44 C43 C39 112.5(6) . . ?
C44 C43 C45 108.1(7) . . ?
C45 C43 H43 107.9 . . ?
O1 C6 C5 120.7(4) . . ?
O1 C6 C7 122.6(5) . . ?
C5 C6 C7 116.5(5) . . ?
C34 C39 C43 123.1(5) . . ?
C38 C39 C34 116.3(5) . . ?
C38 C39 C43 120.6(6) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C46 C51 H51 118.5 . . ?
C46 C51 C50 123.0(9) . . ?
C50 C51 H51 118.5 . . ?
C51 C46 C47 117.1(9) . . ?
C51 C46 C52 122.7(10) . . ?
C47 C46 C52 120.2(9) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(9) . . ?
C48 C47 H47 119.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C50 H50 120.4 . . ?
C51 C50 C49 119.2(10) . . ?
C49 C50 H50 120.4 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C50 C49 H49 120.5 . . ?
C48 C49 C50 119.1(10) . . ?
C48 C49 H49 120.5 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(10) . . ?
C49 C48 H48 119.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 O1 C6 C5 -56.3(7) . . . . ?
Bi1 O1 C6 C7 129.3(5) . . . . ?
Bi1 N4 C31 N3 -173.8(3) 3_666 . . . ?
Bi1 N4 C33 C32 173.8(4) 3_666 . . . ?
Bi1 C1 C2 N2 178.5(3) . . . . ?
N2 C19 C24 C25 1.6(7) . . . . ?
N2 C19 C24 C23 -176.4(5) . . . . ?
N4 C33 C32 N3 -0.1(6) . . . . ?
N3 C34 C35 C40 3.8(8) . . . . ?
N3 C34 C35 C36 -177.0(5) . . . . ?
N3 C34 C39 C38 177.5(5) . . . . ?
N3 C34 C39 C43 -1.8(8) . . . . ?
N1 C1 C2 N2 -0.3(6) . . . . ?
C12 C11 C7 C8 122.8(6) . . . . ?
C12 C11 C7 C6 -59.3(7) . . . . ?
C1 N1 C3 N2 -0.3(5) . . . . ?
C1 N1 C4 C5 -78.8(6) . . . . ?
C31 N4 C33 C32 0.2(6) . . . . ?
C31 N3 C32 C33 -0.1(6) . . . . ?
C31 N3 C34 C35 78.2(7) . . . . ?
C31 N3 C34 C39 -101.8(6) . . . . ?
C33 N4 C31 N3 -0.3(6) . . . . ?
C25 C24 C23 C22 -178.9(5) . . . . ?
C11 C7 C6 O1 -2.1(7) . . . . ?
C11 C7 C6 C5 -176.7(5) . . . . ?
C2 N2 C19 C20 -97.8(6) . . . . ?
C2 N2 C19 C24 78.4(6) . . . . ?
C2 N2 C3 N1 0.2(5) . . . . ?
C20 C19 C24 C25 177.5(5) . . . . ?
C20 C19 C24 C23 -0.5(8) . . . . ?
C20 C21 C22 C23 -0.5(9) . . . . ?
C9 C8 C7 C11 178.2(5) . . . . ?
C9 C8 C7 C6 0.3(8) . . . . ?
C19 N2 C2 C1 178.8(5) . . . . ?
C19 N2 C3 N1 -178.5(5) . . . . ?
C19 C20 C21 C22 -0.8(8) . . . . ?
C19 C20 C28 C29 -124.6(6) . . . . ?
C19 C20 C28 C30 111.2(6) . . . . ?
C19 C24 C23 C22 -0.8(8) . . . . ?
C32 N3 C31 N4 0.3(6) . . . . ?
C32 N3 C34 C35 -102.3(6) . . . . ?
C32 N3 C34 C39 77.6(7) . . . . ?
C10 C9 C8 C7 -1.3(8) . . . . ?
C10 C9 C15 C17 -70.5(9) . . . . ?
C10 C9 C15 C16 167.1(7) . . . . ?
C10 C9 C15 C18 46.1(10) . . . . ?
C10 C5 C4 N1 -101.8(5) . . . . ?
C10 C5 C6 O1 -176.5(5) . . . . ?
C10 C5 C6 C7 -1.7(7) . . . . ?
C3 N2 C2 C1 0.1(6) . . . . ?
C3 N2 C19 C20 80.7(7) . . . . ?
C3 N2 C19 C24 -103.1(6) . . . . ?
C3 N1 C1 Bi1 -178.5(3) . . . . ?
C3 N1 C1 C2 0.4(6) . . . . ?
C3 N1 C4 C5 97.7(5) . . . . ?
C4 N1 C1 Bi1 -1.5(7) . . . . ?
C4 N1 C1 C2 177.3(4) . . . . ?
C4 N1 C3 N2 -177.3(4) . . . . ?
C4 C5 C10 C9 -178.0(5) . . . . ?
C4 C5 C6 O1 2.2(7) . . . . ?
C4 C5 C6 C7 177.0(4) . . . . ?
C21 C20 C19 N2 177.2(5) . . . . ?
C21 C20 C19 C24 1.3(8) . . . . ?
C21 C20 C28 C29 55.6(7) . . . . ?
C21 C20 C28 C30 -68.6(7) . . . . ?
C24 C23 C22 C21 1.3(9) . . . . ?
C40 C35 C36 C37 177.9(5) . . . . ?
C13 C11 C7 C8 -117.2(6) . . . . ?
C13 C11 C7 C6 60.7(6) . . . . ?
C34 N3 C31 N4 179.8(5) . . . . ?
C34 N3 C32 C33 -179.6(5) . . . . ?
C34 C35 C36 C37 -1.3(8) . . . . ?
C35 C34 C39 C38 -2.6(8) . . . . ?
C35 C34 C39 C43 178.1(6) . . . . ?
C28 C20 C19 N2 -2.6(8) . . . . ?
C28 C20 C19 C24 -178.5(5) . . . . ?
C28 C20 C21 C22 179.0(5) . . . . ?
C8 C9 C10 C5 0.8(8) . . . . ?
C8 C9 C15 C17 105.9(8) . . . . ?
C8 C9 C15 C16 -16.6(11) . . . . ?
C8 C9 C15 C18 -137.5(7) . . . . ?
C8 C7 C6 O1 175.9(5) . . . . ?
C8 C7 C6 C5 1.2(7) . . . . ?
C37 C38 C39 C34 0.3(8) . . . . ?
C37 C38 C39 C43 179.7(6) . . . . ?
C36 C37 C38 C39 1.3(9) . . . . ?
C38 C37 C36 C35 -0.8(9) . . . . ?
C15 C9 C10 C5 177.4(6) . . . . ?
C15 C9 C8 C7 -177.9(6) . . . . ?
C6 C5 C10 C9 0.7(8) . . . . ?
C6 C5 C4 N1 79.5(6) . . . . ?
C39 C34 C35 C40 -176.1(5) . . . . ?
C39 C34 C35 C36 3.1(8) . . . . ?
C14 C11 C7 C8 2.5(7) . . . . ?
C14 C11 C7 C6 -179.6(5) . . . . ?
C26 C25 C24 C19 -104.3(6) . . . . ?
C26 C25 C24 C23 73.6(7) . . . . ?
C41 C40 C35 C34 -110.3(6) . . . . ?
C41 C40 C35 C36 70.5(7) . . . . ?
C42 C40 C35 C34 126.5(6) . . . . ?
C42 C40 C35 C36 -52.7(7) . . . . ?
C27 C25 C24 C19 133.0(6) . . . . ?
C27 C25 C24 C23 -49.1(7) . . . . ?
C51 C46 C47 C48 1.0(12) . . . . ?
C51 C50 C49 C48 1.6(15) . . . . ?
C46 C51 C50 C49 -1.4(14) . . . . ?
C46 C47 C48 C49 -0.8(14) . . . . ?
C44 C43 C39 C34 -110.9(7) . . . . ?
C44 C43 C39 C38 69.9(8) . . . . ?
C45 C43 C39 C34 127.0(7) . . . . ?
C45 C43 C39 C38 -52.3(9) . . . . ?
C50 C51 C46 C47 0.1(12) . . . . ?
C50 C51 C46 C52 -179.8(8) . . . . ?
C50 C49 C48 C47 -0.6(15) . . . . ?
C52 C46 C47 C48 -179.1(8) . . . . ?

####################################################################### 
# 
# 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_sg329_new23dec
_database_code_depnum_ccdc_archive 'CCDC 2348037'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2024-04-13 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H62 Bi Br N2 O2'
_chemical_formula_sum            'C45 H62 Bi Br N2 O2'
_chemical_formula_weight         951.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Bi Br Si'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.76170(10)
_cell_length_b                   14.1831(2)
_cell_length_c                   20.8728(2)
_cell_angle_alpha                102.6760(10)
_cell_angle_beta                 91.5980(10)
_cell_angle_gamma                93.5020(10)
_cell_volume                     2811.63(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44569
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.1770
_cell_measurement_theta_min      2.1480
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.156
_exptl_absorpt_coefficient_mu    7.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 2 -2 0.1577
0 1 13 0.1239
0 -1 -13 0.0541
-6 -2 4 0.1897
5 5 -3 0.1256
-3 8 4 0.1017
0 -9 0 0.0037
0 9 0 0.0328
0 -6 12 0.1075

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0988 1.9086 -1.8271 0.5627 0.7332 0.3818
0.0301 0.7997 12.8923 0.2167 0.2890 -0.9325
0.2067 -0.7243 -12.9424 -0.1945 -0.2601 0.9458
-5.9891 -1.7047 3.9630 -0.5128 -0.6732 -0.5328
4.9650 5.2593 -2.6338 0.8351 0.4537 0.3111
-2.6336 7.5324 3.6246 0.6623 -0.5092 -0.5496
-0.0859 -8.9938 0.0966 -0.9477 0.2712 0.1862
-0.2641 9.0329 -0.3883 0.9269 -0.3275 -0.1831
-0.0185 -5.8707 12.0782 -0.4942 0.4710 -0.7307

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63630
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.214
_diffrn_reflns_theta_min         3.201
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -28.00   0.50    0.20    --  -41.33 -27.00 -15.00  166
  2  ω    -32.00  28.00   0.50    0.20    --  -41.33  27.00 146.00  120
  3  ω    -28.00  33.00   0.50    0.20    --   41.33 -27.00 -15.00  122
  4  ω     28.00 111.00   0.50    0.20    --   41.33  27.00 146.00  166
  5  ω   -152.00 -69.00   0.50    0.60    --  -82.50 -27.00 -15.00  166
  6  ω     83.00 166.00   0.50    0.60    --   96.67  27.00 146.00  166
  7  ω    -96.00 -19.00   0.50    0.20    --  -41.33 138.00 150.00  154
  8  ω    -24.00  35.00   0.50    0.20    --  -41.33  11.00-120.00  118
  9  ω   -108.00 -24.00   0.50    0.20    --  -41.33 -43.00 150.00  168
 10  ω    -24.00  35.00   0.50    0.20    --  -41.33  11.00 -60.00  118
 11  ω    -28.00  30.00   0.50    0.20    --  -41.33  21.00 -60.00  116
 12  ω    -34.00  24.00   0.50    0.20    --   41.33 -11.00 -30.00  116
 13  ω     11.00  43.00   0.50    0.20    --   41.33  88.00 -28.29   64
 14  ω      8.00  35.00   0.50    0.20    --   41.33  94.00  55.12   54
 15  ω    -26.00  65.00   0.50    0.20    --   41.33 -65.00-120.00  182
 16  ω     41.00 100.00   0.50    0.20    --   41.33-138.00-180.00  118
 17  ω     14.00  43.00   0.50    0.20    --   41.33  78.00 130.57   58
 18  ω     13.00  43.00   0.50    0.20    --   41.33  83.00 -53.02   60
 19  ω     41.00 100.00   0.50    0.20    --   41.33-138.00   0.00  118
 20  ω      8.00  35.00   0.50    0.20    --   41.33  94.00  -8.86   54
 21  ω    -34.00  24.00   0.50    0.20    --   41.33 -11.00 -90.00  116
 22  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00 -90.00   64
 23  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00-120.00   64
 24  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00 -30.00   64
 25  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00-180.00   64
 26  ω   -153.00 -78.00   0.50    0.60    --  -82.50 -87.00 -90.00  150
 27  ω    -84.00 -15.00   0.50    0.60    --  -82.50 117.00-180.00  138
 28  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00   0.00   64
 29  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00-150.00   64
 30  ω     29.00  83.00   0.50    0.60    --   96.67 -68.00  90.00  108
 31  ω     22.00 106.00   0.50    0.60    --   96.67 -96.00  30.00  168
 32  ω     99.00 164.00   0.50    0.60    --   96.67 117.00 120.00  130
 33  ω     44.00 127.00   0.50    0.60    --   96.67-145.00 -60.00  166
 34  ω     75.00 164.00   0.50    0.60    --   96.67  59.00  90.00  178
 35  ω     30.00  57.00   0.50    0.60    --   96.67 -50.00-150.00   54
 36  ω     44.00 127.00   0.50    0.60    --   96.67-145.00 -90.00  166
 37  ω     22.00 106.00   0.50    0.60    --   96.67 -96.00  90.00  168
 38  ω     30.00  57.00   0.50    0.60    --   96.67 -50.00 -90.00   54
 39  ω     30.00  57.00   0.50    0.60    --   96.67 -50.00  60.00   54
 40  ω     82.00 167.00   0.50    0.60    --   96.67  25.00-150.00  170
 41  ω     29.00  68.00   0.50    0.60    --   96.67 -59.00   0.00   78
 42  ω     30.00  57.00   0.50    0.60    --   96.67 -50.00 120.00   54
 43  ω     82.00 167.00   0.50    0.60    --   96.67  25.00-180.00  170
 44  ω     81.00 164.00   0.50    0.60    --   96.67 145.00 -30.00  166
 45  ω     44.00 127.00   0.50    0.60    --   96.67-145.00 120.00  166
 46  ω     29.00  83.00   0.50    0.60    --   96.67 -68.00 150.00  108
 47  ω     30.00  57.00   0.50    0.60    --   96.67 -50.00  90.00   54
 48  ω     80.00 163.00   0.50    0.60    --   96.67  42.00  60.00  166
 49  ω     82.00 167.00   0.50    0.60    --   96.67  25.00 -60.00  170
 50  ω     22.00 106.00   0.50    0.60    --   96.67 -96.00   0.00  168
 51  ω     44.00 127.00   0.50    0.60    --   96.67-145.00  30.00  166
 52  ω     44.00 127.00   0.50    0.60    --   96.67-145.00 150.00  166
 53  ω     30.00  57.00   0.50    0.60    --   96.67 -50.00-180.00   54
 54  ω     28.00 105.00   0.50    0.60    --   96.67 -77.00 120.00  154
 55  ω     30.00  57.00   0.50    0.60    --   96.67 -50.00 150.00   54
 56  ω     29.00  68.00   0.50    0.60    --   96.67 -59.00-150.00   78
 57  ω     44.00 127.00   0.50    0.60    --   96.67-145.00-180.00  166
 58  ω     44.00 127.00   0.50    0.60    --   96.67-145.00 -30.00  166
 59  ω     82.00 167.00   0.50    0.60    --   96.67  25.00 120.00  170
 60  ω     29.00  68.00   0.50    0.60    --   96.67 -59.00 -90.00   78
 61  ω    105.00 170.00   0.50    0.60    --   96.67  96.00   0.00  130
 62  ω     29.00  68.00   0.50    0.60    --   96.67 -59.00 -60.00   78
 63  ω     22.00 106.00   0.50    0.60    --   96.67 -96.00 -60.00  168
 64  ω   -108.00 -21.00   0.50    0.20    --  -41.33 -54.00 -60.00  174
 65  ω   -109.00 -18.00   0.50    0.20    --  -41.33 -65.00-120.00  182
 66  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00 120.00  192
 67  ω   -110.00 -17.00   0.50    0.20    --  -41.33 -67.00  62.32  186
 68  ω   -108.00 -24.00   0.50    0.20    --  -41.33 -43.00 -90.00  168
 69  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00-180.00  192
 70  ω   -108.00 -21.00   0.50    0.20    --  -41.33 -54.00  90.00  174
 71  ω   -109.00 -18.00   0.50    0.20    --  -41.33 -65.00   0.00  182
 72  ω    -37.00  27.00   0.50    0.20    --  -41.33  32.00  30.00  128
 73  ω    -79.00   4.00   0.50    0.20    --  -41.33 104.00  60.00  166
 74  ω     14.00  43.00   0.50    0.20    --   41.33  80.00-169.91   58
 75  ω    -30.00  28.00   0.50    0.20    --   41.33 -21.00  60.00  116
 76  ω     13.00  43.00   0.50    0.20    --   41.33  83.00 -93.80   60
 77  ω      9.00  35.00   0.50    0.20    --   41.33  93.00 124.92   52
 78  ω      8.00  35.00   0.50    0.20    --   41.33  94.00-116.07   54
 79  ω     12.00  43.00   0.50    0.20    --   41.33  86.00 159.28   62
 80  ω     15.00 110.00   0.50    0.20    --   41.33  77.00-120.00  190
 81  ω      9.00  42.00   0.50    0.20    --   41.33  92.00-103.43   66
 82  ω     12.00  43.00   0.50    0.20    --   41.33  86.00  86.52   62
 83  ω     13.00  43.00   0.50    0.20    --   41.33  82.00  29.19   60
 84  ω   -151.00 -55.00   0.50    0.60    --  -82.50 -77.00 -30.00  192
 85  ω   -151.00 -55.00   0.50    0.60    --  -82.50 -77.00-103.63  192
 86  ω   -151.00 -56.00   0.50    0.60    --  -82.50 -74.00  44.85  190
 87  ω   -151.00 -55.00   0.50    0.60    --  -82.50 -77.00 110.14  192
 88  ω   -151.00 -55.00   0.50    0.60    --  -82.50 -77.00 150.00  192
 89  ω   -151.00 -55.00   0.50    0.60    --  -82.50 -77.00-150.00  192
 90  ω   -151.00 -55.00   0.50    0.60    --  -82.50 -77.00-180.00  192
 91  ω   -151.00 -55.00   0.50    0.60    --  -82.50 -77.00  90.00  192
 92  ω   -151.00 -55.00   0.50    0.60    --  -82.50 -77.00  11.01  192
 93  ω     73.00 165.00   0.50    0.60    --   96.67  68.00   0.00  184
 94  ω     70.00 165.00   0.50    0.60    --   96.67  75.00 -80.51  190
 95  ω     78.00 163.00   0.50    0.60    --   96.67  50.00-120.00  170
 96  ω     75.00 164.00   0.50    0.60    --   96.67  59.00 -30.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0624878000
_diffrn_orient_matrix_UB_12      0.1048828000
_diffrn_orient_matrix_UB_13      0.0101567000
_diffrn_orient_matrix_UB_21      0.1371830000
_diffrn_orient_matrix_UB_22      -0.0312063000
_diffrn_orient_matrix_UB_23      0.0240350000
_diffrn_orient_matrix_UB_31      0.0481707000
_diffrn_orient_matrix_UB_32      -0.0219221000
_diffrn_orient_matrix_UB_33      -0.0710805000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9513
_reflns_number_total             10196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.310
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         10196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+1.6141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C44) = Uanis(C45) = Uanis(C43)
Uanis(C42) = Uanis(C44) = Uanis(C43) = Uanis(C45)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C26(H26), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C9(H9), C37(H37), C4(H4), C24(H24), C22(H22), C23(H23),
 C35(H35)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C13(H13A,H13B,
 H13C), C39(H39A,H39B,H39C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C14(H14A,
 H14B,H14C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C19(H19A,H19B,H19C),
 C17(H17A,H17B,H17C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C)
;
_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 0.49539(2) 0.37906(2) 0.71329(2) 0.04055(8) Uani 1 1 d . . . . .
Br1 Br 0.32595(5) 0.41541(5) 0.82229(3) 0.06789(17) Uani 1 1 d . . . . .
O2 O 0.4418(3) 0.4967(2) 0.67275(15) 0.0471(7) Uani 1 1 d . . . . .
O1 O 0.6861(3) 0.3241(2) 0.66560(14) 0.0432(6) Uani 1 1 d . . . . .
N2 N 0.8389(3) 0.4566(2) 0.83574(16) 0.0388(7) Uani 1 1 d . . . . .
N1 N 0.8755(3) 0.4803(2) 0.73843(16) 0.0376(7) Uani 1 1 d . . . . .
C32 C 0.6101(4) 0.5915(3) 0.7505(2) 0.0400(8) Uani 1 1 d . . . . .
C3 C 0.9755(4) 0.4423(3) 0.8237(2) 0.0430(9) Uani 1 1 d . . . . .
H3 H 1.041294 0.425148 0.852827 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9851(4) 0.3898(3) 0.5810(2) 0.0407(9) Uani 1 1 d . . . . .
H11 H 1.045323 0.445489 0.582503 0.049 Uiso 1 1 calc R U . . .
C1 C 0.6344(4) 0.5031(3) 0.7783(2) 0.0387(8) Uani 1 1 d . . . . .
H1 H 0.599073 0.515133 0.823723 0.046 Uiso 1 1 calc R U . . .
C10 C 1.0088(4) 0.3030(3) 0.5374(2) 0.0429(9) Uani 1 1 d . . . . .
C9 C 0.9163(4) 0.2250(3) 0.5366(2) 0.0429(9) Uani 1 1 d . . . . .
H9 H 0.929859 0.165757 0.506647 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6866(4) 0.6776(3) 0.7748(2) 0.0427(9) Uani 1 1 d . . . . .
H37 H 0.754621 0.681228 0.808888 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8760(4) 0.3963(3) 0.6221(2) 0.0387(8) Uani 1 1 d . . . . .
C20 C 0.7699(4) 0.4443(3) 0.8939(2) 0.0413(9) Uani 1 1 d . . . . .
C2 C 0.7785(4) 0.4803(3) 0.7827(2) 0.0366(8) Uani 1 1 d . . . . .
C5 C 0.8543(4) 0.4902(3) 0.6696(2) 0.0400(9) Uani 1 1 d . . . . .
H5A H 0.919391 0.541963 0.661173 0.048 Uiso 1 1 calc R U . . .
H5B H 0.759811 0.509012 0.662977 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7835(4) 0.3162(3) 0.6222(2) 0.0387(8) Uani 1 1 d . . . . .
C8 C 0.8030(4) 0.2276(3) 0.5772(2) 0.0410(9) Uani 1 1 d . . . . .
C33 C 0.5100(4) 0.5836(3) 0.6994(2) 0.0415(9) Uani 1 1 d . . . . .
C4 C 0.9982(4) 0.4569(3) 0.7634(2) 0.0439(9) Uani 1 1 d . . . . .
H4 H 1.082822 0.452053 0.741977 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7111(4) 0.3515(3) 0.8949(2) 0.0460(10) Uani 1 1 d . . . . .
C24 C 0.6481(5) 0.3416(4) 0.9524(2) 0.0543(11) Uani 1 1 d . . . . .
H24 H 0.606545 0.280181 0.954883 0.065 Uiso 1 1 calc R U . . .
C22 C 0.7042(5) 0.5075(4) 1.0030(2) 0.0522(11) Uani 1 1 d . . . . .
H22 H 0.701060 0.559443 1.040327 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7685(4) 0.5240(3) 0.9476(2) 0.0448(9) Uani 1 1 d . . . . .
C23 C 0.6444(5) 0.4172(4) 1.0052(2) 0.0556(11) Uani 1 1 d . . . . .
H23 H 0.600596 0.407987 1.043616 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4834(5) 0.6657(3) 0.6752(2) 0.0478(10) Uani 1 1 d . . . . .
C35 C 0.5643(5) 0.7507(3) 0.7014(2) 0.0519(11) Uani 1 1 d . . . . .
H35 H 0.549052 0.806398 0.684653 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8350(5) 0.6233(3) 0.9466(2) 0.0512(11) Uani 1 1 d . . . . .
H26 H 0.870309 0.621792 0.901934 0.061 Uiso 1 1 calc R U . . .
C29 C 0.7187(5) 0.2657(3) 0.8371(2) 0.0507(10) Uani 1 1 d . . . . .
H29 H 0.732528 0.291770 0.796744 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6654(5) 0.7586(3) 0.7504(2) 0.0540(11) Uani 1 1 d . . . . .
C16 C 1.1366(5) 0.2962(3) 0.4962(2) 0.0503(10) Uani 1 1 d . . . . .
C18 C 1.1457(5) 0.3756(4) 0.4578(3) 0.0578(12) Uani 1 1 d . . . . .
H18A H 1.145661 0.438940 0.488322 0.087 Uiso 1 1 calc R U . . .
H18B H 1.066667 0.367204 0.426645 0.087 Uiso 1 1 calc R U . . .
H18C H 1.230741 0.371998 0.433803 0.087 Uiso 1 1 calc R U . . .
C12 C 0.7089(5) 0.1363(3) 0.5750(2) 0.0489(10) Uani 1 1 d . . . . .
C15 C 0.7156(6) 0.1077(4) 0.6412(3) 0.0613(13) Uani 1 1 d . . . . .
H15A H 0.698933 0.163728 0.676201 0.092 Uiso 1 1 calc R U . . .
H15B H 0.806732 0.085634 0.648674 0.092 Uiso 1 1 calc R U . . .
H15C H 0.645517 0.055193 0.641283 0.092 Uiso 1 1 calc R U . . .
C30 C 0.5868(5) 0.1992(4) 0.8256(3) 0.0604(12) Uani 1 1 d . . . . .
H30A H 0.577625 0.165507 0.861677 0.091 Uiso 1 1 calc R U . . .
H30B H 0.590677 0.151553 0.783952 0.091 Uiso 1 1 calc R U . . .
H30C H 0.507568 0.237912 0.823757 0.091 Uiso 1 1 calc R U . . .
C13 C 0.5589(5) 0.1553(4) 0.5592(3) 0.0587(12) Uani 1 1 d . . . . .
H13A H 0.499161 0.097038 0.558761 0.088 Uiso 1 1 calc R U . . .
H13B H 0.552675 0.171529 0.515939 0.088 Uiso 1 1 calc R U . . .
H13C H 0.529792 0.209296 0.592688 0.088 Uiso 1 1 calc R U . . .
C38 C 0.3712(6) 0.6616(4) 0.6213(3) 0.0643(14) Uani 1 1 d . . . . .
C39 C 0.4087(7) 0.5911(5) 0.5581(3) 0.0783(18) Uani 1 1 d . . . . .
H39A H 0.496943 0.613609 0.543537 0.117 Uiso 1 1 calc R U . . .
H39B H 0.337257 0.588285 0.523667 0.117 Uiso 1 1 calc R U . . .
H39C H 0.415771 0.526354 0.566816 0.117 Uiso 1 1 calc R U . . .
C31 C 0.8419(6) 0.2090(4) 0.8468(3) 0.0681(15) Uani 1 1 d . . . . .
H31A H 0.926431 0.250770 0.848797 0.102 Uiso 1 1 calc R U . . .
H31B H 0.844237 0.152894 0.809993 0.102 Uiso 1 1 calc R U . . .
H31C H 0.834483 0.186925 0.887978 0.102 Uiso 1 1 calc R U . . .
C40 C 0.2332(5) 0.6283(5) 0.6446(3) 0.0728(16) Uani 1 1 d . . . . .
H40A H 0.241128 0.566103 0.657075 0.109 Uiso 1 1 calc R U . . .
H40B H 0.163069 0.620782 0.608979 0.109 Uiso 1 1 calc R U . . .
H40C H 0.206967 0.676661 0.682612 0.109 Uiso 1 1 calc R U . . .
C14 C 0.7463(6) 0.0504(4) 0.5222(3) 0.0658(14) Uani 1 1 d . . . . .
H14A H 0.839159 0.033172 0.531882 0.099 Uiso 1 1 calc R U . . .
H14B H 0.743168 0.067742 0.479237 0.099 Uiso 1 1 calc R U . . .
H14C H 0.680702 -0.005046 0.521341 0.099 Uiso 1 1 calc R U . . .
C42 C 0.7542(11) 0.8537(5) 0.7760(4) 0.1080(14) Uani 1 1 d . . . . .
C28 C 0.9559(7) 0.6498(4) 0.9974(3) 0.0787(18) Uani 1 1 d . . . . .
H28A H 0.922083 0.653065 1.041568 0.118 Uiso 1 1 calc R U . . .
H28B H 0.999931 0.712834 0.995080 0.118 Uiso 1 1 calc R U . . .
H28C H 1.022811 0.600300 0.988000 0.118 Uiso 1 1 calc R U . . .
C27 C 0.7286(7) 0.6994(4) 0.9610(3) 0.0681(15) Uani 1 1 d . . . . .
H27A H 0.651617 0.681503 0.928584 0.102 Uiso 1 1 calc R U . . .
H27B H 0.771228 0.762809 0.958445 0.102 Uiso 1 1 calc R U . . .
H27C H 0.694942 0.702691 1.005178 0.102 Uiso 1 1 calc R U . . .
C19 C 1.2648(5) 0.3107(5) 0.5442(3) 0.0650(14) Uani 1 1 d . . . . .
H19A H 1.348349 0.308848 0.519175 0.097 Uiso 1 1 calc R U . . .
H19B H 1.262589 0.258922 0.568564 0.097 Uiso 1 1 calc R U . . .
H19C H 1.264129 0.373562 0.575212 0.097 Uiso 1 1 calc R U . . .
C17 C 1.1410(7) 0.1986(5) 0.4494(4) 0.0845(19) Uani 1 1 d . . . . .
H17A H 1.070071 0.192250 0.414289 0.127 Uiso 1 1 calc R U . . .
H17B H 1.124209 0.147118 0.473368 0.127 Uiso 1 1 calc R U . . .
H17C H 1.231508 0.193348 0.430330 0.127 Uiso 1 1 calc R U . . .
C41 C 0.3563(8) 0.7618(5) 0.6056(4) 0.097(3) Uani 1 1 d . . . . .
H41A H 0.318381 0.805027 0.643154 0.146 Uiso 1 1 calc R U . . .
H41B H 0.294361 0.755002 0.566798 0.146 Uiso 1 1 calc R U . . .
H41C H 0.446575 0.789216 0.596748 0.146 Uiso 1 1 calc R U . . .
C43 C 0.7367(10) 0.9270(5) 0.7365(4) 0.1080(14) Uani 1 1 d . . . . .
H43A H 0.756619 0.899637 0.690712 0.162 Uiso 1 1 calc R U . . .
H43B H 0.799840 0.983833 0.753931 0.162 Uiso 1 1 calc R U . . .
H43C H 0.641858 0.946214 0.738802 0.162 Uiso 1 1 calc R U . . .
C44 C 0.9087(10) 0.8266(5) 0.7597(4) 0.1080(14) Uani 1 1 d . . . . .
H44A H 0.933596 0.775783 0.782113 0.162 Uiso 1 1 calc R U . . .
H44B H 0.971646 0.884189 0.774829 0.162 Uiso 1 1 calc R U . . .
H44C H 0.915024 0.803173 0.712120 0.162 Uiso 1 1 calc R U . . .
C45 C 0.7547(10) 0.8865(5) 0.8448(4) 0.1080(14) Uani 1 1 d . . . . .
H45A H 0.664997 0.910204 0.857497 0.162 Uiso 1 1 calc R U . . .
H45B H 0.826289 0.939081 0.858878 0.162 Uiso 1 1 calc R U . . .
H45C H 0.773170 0.832923 0.865803 0.162 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 Br1 2.8243(6) . ?
Bi1 O2 2.115(3) . ?
Bi1 O1 2.236(3) . ?
Bi1 C1 2.310(4) . ?
O2 C33 1.360(5) . ?
O1 C7 1.325(5) . ?
N2 C3 1.383(5) . ?
N2 C20 1.443(6) . ?
N2 C2 1.354(5) . ?
N1 C2 1.342(5) . ?
N1 C5 1.483(5) . ?
N1 C4 1.380(5) . ?
C32 C1 1.522(5) . ?
C32 C37 1.379(6) . ?
C32 C33 1.407(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.341(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.398(6) . ?
C11 C6 1.380(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.468(5) . ?
C10 C9 1.381(6) . ?
C10 C16 1.530(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.409(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.379(6) . ?
C6 C5 1.507(6) . ?
C6 C7 1.408(6) . ?
C20 C25 1.407(6) . ?
C20 C21 1.407(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.421(6) . ?
C8 C12 1.534(6) . ?
C33 C34 1.403(6) . ?
C4 H4 0.9500 . ?
C25 C24 1.395(7) . ?
C25 C29 1.521(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.361(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(7) . ?
C22 C23 1.386(7) . ?
C21 C26 1.520(7) . ?
C23 H23 0.9500 . ?
C34 C35 1.395(7) . ?
C34 C38 1.537(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(7) . ?
C26 H26 1.0000 . ?
C26 C28 1.536(7) . ?
C26 C27 1.531(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.530(6) . ?
C29 C31 1.520(7) . ?
C36 C42 1.539(8) . ?
C16 C18 1.519(7) . ?
C16 C19 1.556(7) . ?
C16 C17 1.512(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 C15 1.523(7) . ?
C12 C13 1.545(6) . ?
C12 C14 1.524(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C38 C39 1.539(9) . ?
C38 C40 1.527(8) . ?
C38 C41 1.542(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C42 C43 1.476(10) . ?
C42 C44 1.606(13) . ?
C42 C45 1.409(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
O2 Bi1 Br1 97.29(9) . . ?
O2 Bi1 O1 107.15(12) . . ?
O2 Bi1 C1 79.68(12) . . ?
O1 Bi1 Br1 151.38(8) . . ?
O1 Bi1 C1 87.20(13) . . ?
C1 Bi1 Br1 82.68(11) . . ?
C33 O2 Bi1 115.9(2) . . ?
C7 O1 Bi1 156.3(3) . . ?
C3 N2 C20 125.8(3) . . ?
C2 N2 C3 108.9(3) . . ?
C2 N2 C20 125.3(3) . . ?
C2 N1 C5 126.5(3) . . ?
C2 N1 C4 109.5(3) . . ?
C4 N1 C5 123.5(3) . . ?
C37 C32 C1 120.0(4) . . ?
C37 C32 C33 120.9(4) . . ?
C33 C32 C1 119.0(4) . . ?
N2 C3 H3 126.2 . . ?
C4 C3 N2 107.5(4) . . ?
C4 C3 H3 126.2 . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C6 C11 C10 121.4(4) . . ?
Bi1 C1 H1 107.7 . . ?
C32 C1 Bi1 104.8(2) . . ?
C32 C1 H1 107.7 . . ?
C2 C1 Bi1 113.4(2) . . ?
C2 C1 C32 115.1(3) . . ?
C2 C1 H1 107.7 . . ?
C11 C10 C16 120.1(4) . . ?
C9 C10 C11 116.7(4) . . ?
C9 C10 C16 123.2(4) . . ?
C10 C9 H9 117.8 . . ?
C10 C9 C8 124.3(4) . . ?
C8 C9 H9 117.8 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C11 C6 C5 120.4(4) . . ?
C11 C6 C7 121.8(4) . . ?
C7 C6 C5 117.8(4) . . ?
C25 C20 N2 117.9(4) . . ?
C25 C20 C21 123.1(4) . . ?
C21 C20 N2 118.9(4) . . ?
N2 C2 C1 124.3(4) . . ?
N1 C2 N2 106.9(3) . . ?
N1 C2 C1 128.8(4) . . ?
N1 C5 C6 110.7(3) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
O1 C7 C6 119.6(4) . . ?
O1 C7 C8 122.3(4) . . ?
C6 C7 C8 118.0(4) . . ?
C9 C8 C7 117.7(4) . . ?
C9 C8 C12 120.8(4) . . ?
C7 C8 C12 121.4(4) . . ?
O2 C33 C32 120.3(4) . . ?
O2 C33 C34 120.3(4) . . ?
C34 C33 C32 119.4(4) . . ?
N1 C4 H4 126.4 . . ?
C3 C4 N1 107.2(4) . . ?
C3 C4 H4 126.4 . . ?
C20 C25 C29 122.0(4) . . ?
C24 C25 C20 116.5(4) . . ?
C24 C25 C29 121.5(4) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 121.9(5) . . ?
C23 C24 H24 119.0 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C23 C22 C21 121.6(5) . . ?
C20 C21 C26 122.7(4) . . ?
C22 C21 C20 116.6(4) . . ?
C22 C21 C26 120.7(4) . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C33 C34 C38 121.2(4) . . ?
C35 C34 C33 117.2(4) . . ?
C35 C34 C38 121.6(4) . . ?
C34 C35 H35 118.0 . . ?
C36 C35 C34 123.9(4) . . ?
C36 C35 H35 118.0 . . ?
C21 C26 H26 108.8 . . ?
C21 C26 C28 110.3(4) . . ?
C21 C26 C27 109.9(4) . . ?
C28 C26 H26 108.8 . . ?
C27 C26 H26 108.8 . . ?
C27 C26 C28 110.2(4) . . ?
C25 C29 H29 107.8 . . ?
C25 C29 C30 112.6(4) . . ?
C30 C29 H29 107.8 . . ?
C31 C29 C25 110.2(4) . . ?
C31 C29 H29 107.8 . . ?
C31 C29 C30 110.6(4) . . ?
C37 C36 C35 117.8(4) . . ?
C37 C36 C42 120.7(5) . . ?
C35 C36 C42 121.5(5) . . ?
C10 C16 C19 107.8(4) . . ?
C18 C16 C10 110.9(4) . . ?
C18 C16 C19 108.0(4) . . ?
C17 C16 C10 112.5(4) . . ?
C17 C16 C18 109.5(5) . . ?
C17 C16 C19 107.9(5) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C12 C13 109.9(4) . . ?
C15 C12 C8 110.3(4) . . ?
C15 C12 C13 108.7(4) . . ?
C15 C12 C14 108.4(4) . . ?
C14 C12 C8 112.6(4) . . ?
C14 C12 C13 106.7(4) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C38 C39 109.3(5) . . ?
C34 C38 C41 111.6(5) . . ?
C39 C38 C41 108.3(5) . . ?
C40 C38 C34 109.5(4) . . ?
C40 C38 C39 110.4(5) . . ?
C40 C38 C41 107.8(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C42 C44 104.9(6) . . ?
C43 C42 C36 113.8(6) . . ?
C43 C42 C44 100.6(8) . . ?
C45 C42 C36 113.4(7) . . ?
C45 C42 C43 116.6(7) . . ?
C45 C42 C44 105.6(8) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 O2 C33 C32 0.5(5) . . . . ?
Bi1 O2 C33 C34 179.0(3) . . . . ?
Bi1 O1 C7 C6 66.5(8) . . . . ?
Bi1 O1 C7 C8 -116.7(6) . . . . ?
Bi1 C1 C2 N2 -104.3(4) . . . . ?
Bi1 C1 C2 N1 77.3(4) . . . . ?
O2 C33 C34 C35 -175.3(4) . . . . ?
O2 C33 C34 C38 3.9(7) . . . . ?
O1 C7 C8 C9 -175.1(4) . . . . ?
O1 C7 C8 C12 1.8(6) . . . . ?
N2 C3 C4 N1 0.0(4) . . . . ?
N2 C20 C25 C24 178.5(4) . . . . ?
N2 C20 C25 C29 0.1(6) . . . . ?
N2 C20 C21 C22 -178.3(4) . . . . ?
N2 C20 C21 C26 0.9(6) . . . . ?
C32 C1 C2 N2 135.0(4) . . . . ?
C32 C1 C2 N1 -43.4(5) . . . . ?
C32 C37 C36 C35 0.8(7) . . . . ?
C32 C37 C36 C42 -177.9(6) . . . . ?
C32 C33 C34 C35 3.2(7) . . . . ?
C32 C33 C34 C38 -177.6(5) . . . . ?
C3 N2 C20 C25 -87.8(5) . . . . ?
C3 N2 C20 C21 90.1(5) . . . . ?
C3 N2 C2 N1 0.2(4) . . . . ?
C3 N2 C2 C1 -178.5(3) . . . . ?
C11 C10 C9 C8 -1.0(6) . . . . ?
C11 C10 C16 C18 -54.0(5) . . . . ?
C11 C10 C16 C19 64.1(5) . . . . ?
C11 C10 C16 C17 -177.0(5) . . . . ?
C11 C6 C5 N1 -113.4(4) . . . . ?
C11 C6 C7 O1 175.3(4) . . . . ?
C11 C6 C7 C8 -1.6(6) . . . . ?
C1 C32 C37 C36 -179.7(4) . . . . ?
C1 C32 C33 O2 -3.9(6) . . . . ?
C1 C32 C33 C34 177.6(4) . . . . ?
C10 C11 C6 C5 178.8(4) . . . . ?
C10 C11 C6 C7 0.1(6) . . . . ?
C10 C9 C8 C7 -0.4(6) . . . . ?
C10 C9 C8 C12 -177.4(4) . . . . ?
C9 C10 C16 C18 129.6(4) . . . . ?
C9 C10 C16 C19 -112.3(5) . . . . ?
C9 C10 C16 C17 6.6(7) . . . . ?
C9 C8 C12 C15 116.8(5) . . . . ?
C9 C8 C12 C13 -123.3(4) . . . . ?
C9 C8 C12 C14 -4.5(6) . . . . ?
C37 C32 C1 Bi1 -174.7(3) . . . . ?
C37 C32 C1 C2 -49.4(5) . . . . ?
C37 C32 C33 O2 175.5(4) . . . . ?
C37 C32 C33 C34 -3.0(7) . . . . ?
C37 C36 C42 C43 169.1(7) . . . . ?
C37 C36 C42 C44 60.1(8) . . . . ?
C37 C36 C42 C45 -54.5(11) . . . . ?
C6 C11 C10 C9 1.2(6) . . . . ?
C6 C11 C10 C16 -175.4(4) . . . . ?
C6 C7 C8 C9 1.7(5) . . . . ?
C6 C7 C8 C12 178.6(4) . . . . ?
C20 N2 C3 C4 177.3(4) . . . . ?
C20 N2 C2 N1 -177.2(3) . . . . ?
C20 N2 C2 C1 4.0(6) . . . . ?
C20 C25 C24 C23 -0.5(7) . . . . ?
C20 C25 C29 C30 -142.2(4) . . . . ?
C20 C25 C29 C31 93.9(5) . . . . ?
C20 C21 C26 C28 -114.9(5) . . . . ?
C20 C21 C26 C27 123.4(5) . . . . ?
C2 N2 C3 C4 -0.2(4) . . . . ?
C2 N2 C20 C25 89.3(5) . . . . ?
C2 N2 C20 C21 -92.9(5) . . . . ?
C2 N1 C5 C6 -110.5(4) . . . . ?
C2 N1 C4 C3 0.1(4) . . . . ?
C5 N1 C2 N2 172.0(3) . . . . ?
C5 N1 C2 C1 -9.3(6) . . . . ?
C5 N1 C4 C3 -172.4(3) . . . . ?
C5 C6 C7 O1 -3.4(5) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C7 C6 C5 N1 65.4(4) . . . . ?
C7 C8 C12 C15 -60.0(5) . . . . ?
C7 C8 C12 C13 59.8(5) . . . . ?
C7 C8 C12 C14 178.7(4) . . . . ?
C33 C32 C1 Bi1 4.7(5) . . . . ?
C33 C32 C1 C2 130.0(4) . . . . ?
C33 C32 C37 C36 0.9(7) . . . . ?
C33 C34 C35 C36 -1.6(8) . . . . ?
C33 C34 C38 C39 -63.3(6) . . . . ?
C33 C34 C38 C40 57.8(7) . . . . ?
C33 C34 C38 C41 177.0(6) . . . . ?
C4 N1 C2 N2 -0.2(4) . . . . ?
C4 N1 C2 C1 178.4(4) . . . . ?
C4 N1 C5 C6 60.7(5) . . . . ?
C25 C20 C21 C22 -0.5(6) . . . . ?
C25 C20 C21 C26 178.6(4) . . . . ?
C25 C24 C23 C22 0.0(7) . . . . ?
C24 C25 C29 C30 39.4(6) . . . . ?
C24 C25 C29 C31 -84.6(6) . . . . ?
C22 C21 C26 C28 64.3(6) . . . . ?
C22 C21 C26 C27 -57.5(5) . . . . ?
C21 C20 C25 C24 0.8(6) . . . . ?
C21 C20 C25 C29 -177.7(4) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C23 C22 C21 C20 0.0(6) . . . . ?
C23 C22 C21 C26 -179.2(4) . . . . ?
C34 C35 C36 C37 -0.4(8) . . . . ?
C34 C35 C36 C42 178.3(6) . . . . ?
C35 C34 C38 C39 115.8(5) . . . . ?
C35 C34 C38 C40 -123.1(5) . . . . ?
C35 C34 C38 C41 -3.9(8) . . . . ?
C35 C36 C42 C43 -9.6(11) . . . . ?
C35 C36 C42 C44 -118.5(6) . . . . ?
C35 C36 C42 C45 126.8(8) . . . . ?
C29 C25 C24 C23 178.0(4) . . . . ?
C16 C10 C9 C8 175.5(4) . . . . ?
C38 C34 C35 C36 179.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 201 electrons were 
found in a volume of 938Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C6H14] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.528 0.000 0.000 937.8 201.0 '4 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.841
_oxdiff_exptl_absorpt_empirical_full_min 0.578
