# 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 
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data_[(p-BrPh)(p-MeBn)NMe2]3[Bi2Br9]_150K
_database_code_depnum_ccdc_archive 'CCDC 2403399'
loop_
_audit_author_name
_audit_author_address
'Ramamoorthy Boomishankar'
;Professor, IISER Pune
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi2 Br9, 3(C16 H19 Br N), C O'
_chemical_formula_sum            'C49 H57 Bi2 Br12 N3 O'
_chemical_formula_weight         2080.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.426(12)
_cell_length_b                   11.954(5)
_cell_length_c                   18.491(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6283(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6149
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.39
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.388
_shelx_estimated_absorpt_T_min   0.112
_exptl_absorpt_coefficient_mu    13.260
_exptl_absorpt_correction_T_max  0.2831
_exptl_absorpt_correction_T_min  0.0335
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1282 before and 0.1047 after correction.
The Ratio of minimum to maximum transmission is 0.1183.
The λ/2 correction factor is Not present.
;
_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    2.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0930
1.00 -1.00 -1.00 0.1110
-1.00 -1.00 1.00 0.1180
0.00 -1.00 1.00 0.1250
1.00 -1.00 0.00 0.0870
-1.00 0.00 1.00 0.1350
1.00 0.00 -1.00 0.1110
0.00 0.00 1.00 0.1300
-1.00 0.00 -1.00 0.1350
1.00 0.00 0.00 0.0090
-1.00 0.00 0.00 0.0510
-1.00 1.00 -1.00 0.0620
-1.00 1.00 0.00 0.0120

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2335
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            142841
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.186
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_min         1.433
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8377
_reflns_number_total             11222
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.309
_refine_diff_density_min         -2.178
_refine_diff_density_rms         0.261
_refine_ls_abs_structure_details 
;
 Flack x determined using 3147 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11222
_refine_ls_number_restraints     417
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+106.1583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1238
_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. Restrained distances
 O1-C1 \\sim O1-C1A
 with sigma of 0.02
 C48-C51 \\sim C48-C51A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C1) = Uanis(C1A)
Uanis(C51A) = Uanis(C51)
4. Others
 Sof(C1A)=1-FVAR(1)
 Sof(C1)=FVAR(1)
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(2)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C27(H27A,H27B), C52(H52A,H52B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C21(H21), C22(H22), C24(H24),
 C25(H25), C29(H29), C30(H30), C32(H32), C33(H33), C38(H38), C39(H39), C41(H41),
  C42(H42), C46(H46), C47(H47), C49(H49), C50(H50), C54(H54), C55(H55),
 C57(H57), C58(H58)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.67604(3) 0.27477(8) 0.32293(5) 0.0212(2) Uani 1 1 d . U . . .
Bi2 Bi 0.56110(4) 0.13901(8) 0.23687(6) 0.0282(3) Uani 1 1 d . U . . .
Br1 Br 0.66760(10) 0.1128(2) 0.20672(13) 0.0290(7) Uani 1 1 d . U . . .
Br4 Br 0.47158(12) 0.1728(3) 0.2732(2) 0.0635(11) Uani 1 1 d . U . . .
Br5 Br 0.59210(10) 0.3892(2) 0.26285(13) 0.0244(6) Uani 1 1 d . U . . .
Br6 Br 0.59824(9) 0.1481(2) 0.39132(13) 0.0267(6) Uani 1 1 d . U . . .
Br7 Br 0.68848(10) 0.4336(2) 0.43038(14) 0.0281(7) Uani 1 1 d . U . . .
Br8 Br 0.74058(9) 0.3829(2) 0.23357(15) 0.0293(6) Uani 1 1 d . U . . .
Br9 Br 0.73859(9) 0.1414(2) 0.39917(13) 0.0255(6) Uani 1 1 d . U . . .
Br14 Br 0.57291(11) 0.1446(3) 0.90691(16) 0.0495(9) Uani 1 1 d . U . . .
Br40 Br 0.76577(11) 0.8239(3) 0.25306(15) 0.0426(8) Uani 1 1 d . U . . .
Br55 Br 0.93553(11) 0.4772(3) 0.23523(19) 0.0442(7) Uani 1 1 d . U . . .
O1 O 0.5251(9) 0.076(2) 0.5593(14) 0.077(8) Uani 1 1 d D U . . .
Br2 Br 0.55347(11) -0.0845(2) 0.22779(17) 0.0415(8) Uani 1 1 d . U . . .
Br3 Br 0.54727(13) 0.1637(3) 0.09229(15) 0.0462(9) Uani 1 1 d . U . . .
N11 N 0.6679(8) 0.1355(19) 0.6109(12) 0.035(6) Uani 1 1 d . U . . .
N12 N 0.5793(7) 0.7162(17) 0.4035(11) 0.022(5) Uani 1 1 d . U . . .
N13 N 0.8380(8) 0.4044(19) 0.5263(12) 0.030(6) Uani 1 1 d . U . . .
C1 C 0.4903(18) 0.090(4) 0.499(3) 0.095(19) Uani 0.93(6) 1 d D U P A 1
C11 C 0.6451(9) 0.138(2) 0.6834(12) 0.020(6) Uani 1 1 d . U . . .
C12 C 0.6708(9) 0.112(2) 0.7453(14) 0.027(6) Uani 1 1 d . U . . .
H12 H 0.7033 0.0941 0.7419 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6479(10) 0.113(2) 0.8133(16) 0.035(7) Uani 1 1 d . U . . .
H13 H 0.6647 0.0957 0.8563 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6027(9) 0.137(2) 0.8156(14) 0.031(6) Uani 1 1 d . U . . .
C15 C 0.5753(9) 0.157(2) 0.7544(14) 0.030(7) Uani 1 1 d . U . . .
H15 H 0.5423 0.1691 0.7579 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5984(9) 0.157(2) 0.6876(13) 0.021(6) Uani 1 1 d . U . . .
H16 H 0.5810 0.1701 0.6446 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6611(12) 0.252(2) 0.5794(18) 0.051(9) Uani 1 1 d . U . . .
H17A H 0.6274 0.2672 0.5745 0.076 Uiso 1 1 calc R U . . .
H17B H 0.6761 0.2555 0.5318 0.076 Uiso 1 1 calc R U . . .
H17C H 0.6754 0.3071 0.6116 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7195(10) 0.115(3) 0.6131(15) 0.038(8) Uani 1 1 d . U . . .
H18A H 0.7345 0.1719 0.6437 0.057 Uiso 1 1 calc R U . . .
H18B H 0.7323 0.1200 0.5640 0.057 Uiso 1 1 calc R U . . .
H18C H 0.7256 0.0408 0.6330 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6453(10) 0.052(2) 0.5592(15) 0.034(7) Uani 1 1 d . U . . .
H19A H 0.6110 0.0661 0.5579 0.041 Uiso 1 1 calc R U . . .
H19B H 0.6577 0.0655 0.5099 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6537(9) -0.069(2) 0.5793(13) 0.023(6) Uani 1 1 d . U . . .
C21 C 0.6877(10) -0.128(2) 0.5443(14) 0.030(7) Uani 1 1 d . U . . .
H21 H 0.7065 -0.0919 0.5087 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6951(10) -0.240(2) 0.5603(14) 0.029(7) Uani 1 1 d . U . . .
H22 H 0.7187 -0.2801 0.5348 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6688(9) -0.294(2) 0.6124(13) 0.026(6) Uani 1 1 d . U . . .
C24 C 0.6333(9) -0.236(2) 0.6451(13) 0.025(6) Uani 1 1 d . U . . .
H24 H 0.6140 -0.2726 0.6797 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6245(10) -0.122(2) 0.6288(14) 0.031(7) Uani 1 1 d . U . . .
H25 H 0.5992 -0.0826 0.6511 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6796(11) -0.415(2) 0.6294(17) 0.044(8) Uani 1 1 d . U . . .
H26A H 0.6913 -0.4525 0.5858 0.066 Uiso 1 1 calc R U . . .
H26B H 0.6509 -0.4526 0.6461 0.066 Uiso 1 1 calc R U . . .
H26C H 0.7036 -0.4188 0.6673 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5951(9) 0.634(2) 0.4669(13) 0.028(6) Uani 1 1 d . U . . .
H27A H 0.6182 0.5805 0.4468 0.034 Uiso 1 1 calc R U . . .
H27B H 0.6115 0.6789 0.5041 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5576(10) 0.570(2) 0.5026(15) 0.032(7) Uani 1 1 d . U . . .
C29 C 0.5505(10) 0.457(2) 0.4829(16) 0.039(8) Uani 1 1 d . U . . .
H29 H 0.5677 0.4255 0.4438 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5197(10) 0.394(2) 0.5195(15) 0.034(7) Uani 1 1 d . U . . .
H30 H 0.5142 0.3194 0.5036 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4962(10) 0.431(3) 0.5770(16) 0.039(8) Uani 1 1 d . U . . .
C32 C 0.5014(11) 0.542(3) 0.5975(16) 0.041(8) Uani 1 1 d . U . . .
H32 H 0.4836 0.5714 0.6366 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5329(10) 0.610(2) 0.5605(14) 0.032(7) Uani 1 1 d . U . . .
H33 H 0.5373 0.6852 0.5755 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4634(9) 0.355(2) 0.6220(15) 0.032(7) Uani 1 1 d . U . . .
H34A H 0.4374 0.3287 0.5916 0.048 Uiso 1 1 calc R U . . .
H34B H 0.4507 0.3973 0.6630 0.048 Uiso 1 1 calc R U . . .
H34C H 0.4811 0.2903 0.6400 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5550(9) 0.8147(19) 0.4358(13) 0.022(6) Uani 1 1 d . U . . .
H35A H 0.5243 0.7915 0.4547 0.033 Uiso 1 1 calc R U . . .
H35B H 0.5505 0.8722 0.3986 0.033 Uiso 1 1 calc R U . . .
H35C H 0.5741 0.8452 0.4752 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5457(9) 0.659(2) 0.3541(15) 0.028(7) Uani 1 1 d . U . . .
H36A H 0.5569 0.5830 0.3442 0.042 Uiso 1 1 calc R U . . .
H36B H 0.5436 0.7008 0.3086 0.042 Uiso 1 1 calc R U . . .
H36C H 0.5146 0.6556 0.3768 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6227(10) 0.744(2) 0.3644(14) 0.029(7) Uani 1 1 d . U . . .
C38 C 0.6467(8) 0.665(2) 0.3254(14) 0.024(6) Uani 1 1 d . U . . .
H38 H 0.6339 0.5924 0.3210 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6887(9) 0.689(2) 0.2925(13) 0.025(6) Uani 1 1 d . U . . .
H39 H 0.7048 0.6332 0.2658 0.030 Uiso 1 1 calc R U . . .
C40 C 0.7071(9) 0.794(2) 0.2985(12) 0.020(6) Uani 1 1 d . U . . .
C41 C 0.6839(9) 0.877(2) 0.3343(13) 0.025(6) Uani 1 1 d . U . . .
H41 H 0.6967 0.9506 0.3371 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6412(9) 0.852(2) 0.3664(13) 0.025(6) Uani 1 1 d . U . . .
H42 H 0.6241 0.9095 0.3903 0.030 Uiso 1 1 calc R U . . .
C43 C 0.8700(9) 0.420(2) 0.5900(12) 0.027(6) Uani 1 1 d . U . . .
H43A H 0.8522 0.4085 0.6348 0.040 Uiso 1 1 calc R U . . .
H43B H 0.8829 0.4960 0.5894 0.040 Uiso 1 1 calc R U . . .
H43C H 0.8958 0.3657 0.5874 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8212(11) 0.281(3) 0.5309(16) 0.045(8) Uani 1 1 d . U . . .
H44A H 0.8483 0.2307 0.5264 0.068 Uiso 1 1 calc R U . . .
H44B H 0.7989 0.2656 0.4916 0.068 Uiso 1 1 calc R U . . .
H44C H 0.8056 0.2680 0.5775 0.068 Uiso 1 1 calc R U . . .
C45 C 0.8061(10) 0.604(2) 0.5314(15) 0.030(7) Uani 1 1 d . U . . .
C46 C 0.8051(10) 0.661(2) 0.4650(15) 0.035(7) Uani 1 1 d . U . . .
H46 H 0.7990 0.6201 0.4218 0.042 Uiso 1 1 calc R U . . .
C47 C 0.8128(11) 0.773(3) 0.4619(17) 0.047(8) Uani 1 1 d . U . . .
H47 H 0.8100 0.8106 0.4168 0.056 Uiso 1 1 calc R U . . .
C48 C 0.8247(12) 0.834(3) 0.5227(19) 0.054(9) Uani 1 1 d D U . . .
C49 C 0.8270(11) 0.774(3) 0.5893(17) 0.045(8) Uani 1 1 d . U . . .
H49 H 0.8349 0.8130 0.6325 0.054 Uiso 1 1 calc R U . . .
C50 C 0.8180(10) 0.663(3) 0.5921(16) 0.038(8) Uani 1 1 d . U . . .
H50 H 0.8201 0.6253 0.6371 0.046 Uiso 1 1 calc R U . . .
C51 C 0.846(8) 0.952(8) 0.520(8) 0.053(14) Uani 0.3(2) 1 d D U P B 1
H51A H 0.8741 0.9510 0.4903 0.079 Uiso 0.3(2) 1 calc R U P B 1
H51B H 0.8534 0.9762 0.5691 0.079 Uiso 0.3(2) 1 calc R U P B 1
H51C H 0.8225 1.0032 0.4988 0.079 Uiso 0.3(2) 1 calc R U P B 1
C52 C 0.7953(10) 0.479(2) 0.5333(15) 0.033(7) Uani 1 1 d . U . . .
H52A H 0.7792 0.4617 0.5794 0.040 Uiso 1 1 calc R U . . .
H52B H 0.7732 0.4615 0.4935 0.040 Uiso 1 1 calc R U . . .
C53 C 0.8620(9) 0.423(2) 0.4557(13) 0.022(6) Uani 1 1 d . U . . .
C54 C 0.9069(9) 0.470(2) 0.4517(14) 0.028(7) Uani 1 1 d . U . . .
H54 H 0.9232 0.4880 0.4950 0.033 Uiso 1 1 calc R U . . .
C55 C 0.9279(11) 0.489(3) 0.3867(15) 0.039(8) Uani 1 1 d . U . . .
H55 H 0.9578 0.5246 0.3839 0.047 Uiso 1 1 calc R U . . .
C56 C 0.9045(9) 0.456(2) 0.3251(16) 0.030(6) Uani 1 1 d . U . . .
C57 C 0.8595(9) 0.411(2) 0.3273(16) 0.032(6) Uani 1 1 d . U . . .
H57 H 0.8438 0.3921 0.2838 0.038 Uiso 1 1 calc R U . . .
C58 C 0.8380(9) 0.396(2) 0.3922(14) 0.026(6) Uani 1 1 d . U . . .
H58 H 0.8071 0.3662 0.3943 0.031 Uiso 1 1 calc R U . . .
C1A C 0.491(16) 0.16(4) 0.58(3) 0.095(19) Uani 0.07(6) 1 d D U P A 2
C51A C 0.829(4) 0.961(3) 0.520(4) 0.053(14) Uani 0.7(2) 1 d D U P B 2
H51D H 0.8320 0.9854 0.4700 0.079 Uiso 0.7(2) 1 calc R U P B 2
H51E H 0.8565 0.9845 0.5479 0.079 Uiso 0.7(2) 1 calc R U P B 2
H51F H 0.8006 0.9944 0.5415 0.079 Uiso 0.7(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br1 2.902(3) . ?
Bi1 Br5 2.967(3) . ?
Bi1 Br6 2.963(3) . ?
Bi1 Br7 2.771(3) . ?
Bi1 Br8 2.787(3) . ?
Bi1 Br9 2.773(3) . ?
Bi2 Br1 3.094(3) . ?
Bi2 Br4 2.662(4) . ?
Bi2 Br5 3.155(3) . ?
Bi2 Br6 3.047(3) . ?
Bi2 Br2 2.685(3) . ?
Bi2 Br3 2.718(3) . ?
Br14 C14 1.89(3) . ?
Br40 C40 1.90(2) . ?
Br55 C56 1.90(3) . ?
O1 C1 1.49(5) . ?
O1 C1A 1.49(6) . ?
N11 C11 1.49(3) . ?
N11 C17 1.52(4) . ?
N11 C18 1.49(3) . ?
N11 C19 1.52(3) . ?
N12 C27 1.59(3) . ?
N12 C35 1.49(3) . ?
N12 C36 1.49(3) . ?
N12 C37 1.47(3) . ?
N13 C43 1.50(3) . ?
N13 C44 1.56(4) . ?
N13 C52 1.51(3) . ?
N13 C53 1.49(3) . ?
C11 C12 1.39(3) . ?
C11 C16 1.35(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.42(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.32(4) . ?
C14 C15 1.39(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.40(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.51(4) . ?
C20 C21 1.36(4) . ?
C20 C25 1.39(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.39(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(4) . ?
C23 C24 1.37(3) . ?
C23 C26 1.51(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.42(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.47(4) . ?
C28 C29 1.42(4) . ?
C28 C33 1.37(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.34(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.33(4) . ?
C31 C32 1.39(4) . ?
C31 C34 1.54(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.36(3) . ?
C37 C42 1.40(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.36(3) . ?
C40 C41 1.37(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.38(3) . ?
C42 H42 0.9500 . ?
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 C46 1.40(4) . ?
C45 C50 1.37(4) . ?
C45 C52 1.53(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.37(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.38(4) . ?
C48 C49 1.43(4) . ?
C48 C51 1.52(5) . ?
C48 C51A 1.52(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.35(4) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.40(3) . ?
C53 C58 1.40(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.36(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.38(4) . ?
C56 C57 1.38(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.36(4) . ?
C58 H58 0.9500 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 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 Br5 87.93(8) . . ?
Br1 Bi1 Br6 85.04(8) . . ?
Br6 Bi1 Br5 78.18(8) . . ?
Br7 Bi1 Br1 176.92(9) . . ?
Br7 Bi1 Br5 93.16(8) . . ?
Br7 Bi1 Br6 98.00(9) . . ?
Br7 Bi1 Br8 91.34(9) . . ?
Br7 Bi1 Br9 87.00(8) . . ?
Br8 Bi1 Br1 85.69(9) . . ?
Br8 Bi1 Br5 95.36(9) . . ?
Br8 Bi1 Br6 168.88(8) . . ?
Br9 Bi1 Br1 92.63(9) . . ?
Br9 Bi1 Br5 166.23(8) . . ?
Br9 Bi1 Br6 88.16(8) . . ?
Br9 Bi1 Br8 98.40(8) . . ?
Br1 Bi2 Br5 81.38(7) . . ?
Br4 Bi2 Br1 174.80(11) . . ?
Br4 Bi2 Br5 94.87(11) . . ?
Br4 Bi2 Br6 95.13(11) . . ?
Br4 Bi2 Br2 95.13(12) . . ?
Br4 Bi2 Br3 95.35(12) . . ?
Br6 Bi2 Br1 80.41(7) . . ?
Br6 Bi2 Br5 74.13(7) . . ?
Br2 Bi2 Br1 88.11(9) . . ?
Br2 Bi2 Br5 167.21(9) . . ?
Br2 Bi2 Br6 97.02(9) . . ?
Br2 Bi2 Br3 91.99(10) . . ?
Br3 Bi2 Br1 88.59(10) . . ?
Br3 Bi2 Br5 95.01(9) . . ?
Br3 Bi2 Br6 165.50(10) . . ?
Bi1 Br1 Bi2 83.11(7) . . ?
Bi1 Br5 Bi2 81.05(7) . . ?
Bi1 Br6 Bi2 82.93(7) . . ?
C11 N11 C17 106(2) . . ?
C11 N11 C19 113(2) . . ?
C18 N11 C11 114(2) . . ?
C18 N11 C17 107(2) . . ?
C18 N11 C19 109(2) . . ?
C19 N11 C17 108(2) . . ?
C35 N12 C27 108.9(18) . . ?
C36 N12 C27 110.4(19) . . ?
C36 N12 C35 108.1(19) . . ?
C37 N12 C27 105.3(18) . . ?
C37 N12 C35 114.3(19) . . ?
C37 N12 C36 110(2) . . ?
C43 N13 C44 105(2) . . ?
C43 N13 C52 110(2) . . ?
C52 N13 C44 108(2) . . ?
C53 N13 C43 113(2) . . ?
C53 N13 C44 109(2) . . ?
C53 N13 C52 111(2) . . ?
C12 C11 N11 120(2) . . ?
C16 C11 N11 119(2) . . ?
C16 C11 C12 120(2) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 119(3) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 Br14 118(2) . . ?
C13 C14 C15 124(3) . . ?
C15 C14 Br14 118(2) . . ?
C14 C15 H15 121.5 . . ?
C14 C15 C16 117(2) . . ?
C16 C15 H15 121.5 . . ?
C11 C16 C15 121(2) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
N11 C17 H17A 109.5 . . ?
N11 C17 H17B 109.5 . . ?
N11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C18 H18A 109.5 . . ?
N11 C18 H18B 109.5 . . ?
N11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C19 H19A 108.8 . . ?
N11 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 N11 114(2) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C21 C20 C19 119(2) . . ?
C21 C20 C25 120(2) . . ?
C25 C20 C19 120(2) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 121(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C26 119(2) . . ?
C24 C23 C22 118(2) . . ?
C24 C23 C26 123(2) . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 122(2) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C24 118(2) . . ?
C20 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N12 C27 H27A 108.1 . . ?
N12 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 N12 117(2) . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C29 C28 C27 119(3) . . ?
C33 C28 C27 123(3) . . ?
C33 C28 C29 117(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 123(3) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 119(3) . . ?
C30 C31 C34 123(3) . . ?
C32 C31 C34 119(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 120(3) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C32 121(3) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
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 . . ?
N12 C35 H35A 109.5 . . ?
N12 C35 H35B 109.5 . . ?
N12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 C36 H36A 109.5 . . ?
N12 C36 H36B 109.5 . . ?
N12 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N12 122(2) . . ?
C38 C37 C42 118(2) . . ?
C42 C37 N12 121(2) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 122(2) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119(2) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 Br40 118.4(19) . . ?
C39 C40 C41 122(2) . . ?
C41 C40 Br40 119.9(18) . . ?
C40 C41 H41 121.0 . . ?
C40 C41 C42 118(2) . . ?
C42 C41 H41 121.0 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121(2) . . ?
C41 C42 H42 119.3 . . ?
N13 C43 H43A 109.5 . . ?
N13 C43 H43B 109.5 . . ?
N13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N13 C44 H44A 109.5 . . ?
N13 C44 H44B 109.5 . . ?
N13 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C52 119(3) . . ?
C50 C45 C46 118(3) . . ?
C50 C45 C52 122(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 121(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 122(3) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 117(3) . . ?
C47 C48 C51 124(7) . . ?
C47 C48 C51A 121(4) . . ?
C49 C48 C51 118(7) . . ?
C49 C48 C51A 122(4) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121(3) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 H50 119.3 . . ?
C49 C50 C45 121(3) . . ?
C49 C50 H50 119.3 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N13 C52 C45 115(2) . . ?
N13 C52 H52A 108.6 . . ?
N13 C52 H52B 108.6 . . ?
C45 C52 H52A 108.6 . . ?
C45 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C54 C53 N13 122(2) . . ?
C58 C53 N13 119(2) . . ?
C58 C53 C54 120(2) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121(3) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 121.0 . . ?
C54 C55 C56 118(3) . . ?
C56 C55 H55 121.0 . . ?
C55 C56 Br55 117(2) . . ?
C55 C56 C57 122(3) . . ?
C57 C56 Br55 120(2) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 120(3) . . ?
C58 C57 H57 120.2 . . ?
C53 C58 H58 120.3 . . ?
C57 C58 C53 119(2) . . ?
C57 C58 H58 120.3 . . ?
C48 C51A H51D 109.5 . . ?
C48 C51A H51E 109.5 . . ?
C48 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 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
Br14 C14 C15 C16 176.7(19) . . . . ?
Br40 C40 C41 C42 179.8(18) . . . . ?
Br55 C56 C57 C58 179.2(19) . . . . ?
N11 C11 C12 C13 -179(2) . . . . ?
N11 C11 C16 C15 178(2) . . . . ?
N11 C19 C20 C21 -100(3) . . . . ?
N11 C19 C20 C25 85(3) . . . . ?
N12 C27 C28 C29 100(3) . . . . ?
N12 C27 C28 C33 -88(3) . . . . ?
N12 C37 C38 C39 -176(2) . . . . ?
N12 C37 C42 C41 175(2) . . . . ?
N13 C53 C54 C55 -178(2) . . . . ?
N13 C53 C58 C57 -179(2) . . . . ?
C11 N11 C19 C20 -70(3) . . . . ?
C11 C12 C13 C14 0(4) . . . . ?
C12 C11 C16 C15 4(4) . . . . ?
C12 C13 C14 Br14 -177.2(19) . . . . ?
C12 C13 C14 C15 4(4) . . . . ?
C13 C14 C15 C16 -4(4) . . . . ?
C14 C15 C16 C11 1(4) . . . . ?
C16 C11 C12 C13 -4(4) . . . . ?
C17 N11 C11 C12 -123(3) . . . . ?
C17 N11 C11 C16 63(3) . . . . ?
C17 N11 C19 C20 174(2) . . . . ?
C18 N11 C11 C12 -6(3) . . . . ?
C18 N11 C11 C16 179(2) . . . . ?
C18 N11 C19 C20 59(3) . . . . ?
C19 N11 C11 C12 120(3) . . . . ?
C19 N11 C11 C16 -55(3) . . . . ?
C19 C20 C21 C22 -178(2) . . . . ?
C19 C20 C25 C24 179(2) . . . . ?
C20 C21 C22 C23 -1(4) . . . . ?
C21 C20 C25 C24 4(4) . . . . ?
C21 C22 C23 C24 4(4) . . . . ?
C21 C22 C23 C26 -178(3) . . . . ?
C22 C23 C24 C25 -2(4) . . . . ?
C23 C24 C25 C20 -1(4) . . . . ?
C25 C20 C21 C22 -3(4) . . . . ?
C26 C23 C24 C25 179(3) . . . . ?
C27 N12 C37 C38 67(3) . . . . ?
C27 N12 C37 C42 -112(2) . . . . ?
C27 C28 C29 C30 174(3) . . . . ?
C27 C28 C33 C32 -173(3) . . . . ?
C28 C29 C30 C31 -3(5) . . . . ?
C29 C28 C33 C32 -1(4) . . . . ?
C29 C30 C31 C32 4(5) . . . . ?
C29 C30 C31 C34 -175(3) . . . . ?
C30 C31 C32 C33 -4(4) . . . . ?
C31 C32 C33 C28 2(4) . . . . ?
C33 C28 C29 C30 2(4) . . . . ?
C34 C31 C32 C33 176(3) . . . . ?
C35 N12 C27 C28 73(3) . . . . ?
C35 N12 C37 C38 -173(2) . . . . ?
C35 N12 C37 C42 7(3) . . . . ?
C36 N12 C27 C28 -46(3) . . . . ?
C36 N12 C37 C38 -51(3) . . . . ?
C36 N12 C37 C42 129(2) . . . . ?
C37 N12 C27 C28 -164(2) . . . . ?
C37 C38 C39 C40 0(4) . . . . ?
C38 C37 C42 C41 -4(4) . . . . ?
C38 C39 C40 Br40 179.4(19) . . . . ?
C38 C39 C40 C41 -2(4) . . . . ?
C39 C40 C41 C42 2(4) . . . . ?
C40 C41 C42 C37 2(4) . . . . ?
C42 C37 C38 C39 4(4) . . . . ?
C43 N13 C52 C45 64(3) . . . . ?
C43 N13 C53 C54 -11(3) . . . . ?
C43 N13 C53 C58 171(2) . . . . ?
C44 N13 C52 C45 179(2) . . . . ?
C44 N13 C53 C54 -127(3) . . . . ?
C44 N13 C53 C58 54(3) . . . . ?
C45 C46 C47 C48 4(5) . . . . ?
C46 C45 C50 C49 3(4) . . . . ?
C46 C45 C52 N13 92(3) . . . . ?
C46 C47 C48 C49 -2(5) . . . . ?
C46 C47 C48 C51 164(11) . . . . ?
C46 C47 C48 C51A -174(6) . . . . ?
C47 C48 C49 C50 0(5) . . . . ?
C48 C49 C50 C45 -1(5) . . . . ?
C50 C45 C46 C47 -4(4) . . . . ?
C50 C45 C52 N13 -86(3) . . . . ?
C51 C48 C49 C50 -167(11) . . . . ?
C52 N13 C53 C54 114(3) . . . . ?
C52 N13 C53 C58 -65(3) . . . . ?
C52 C45 C46 C47 178(3) . . . . ?
C52 C45 C50 C49 -179(3) . . . . ?
C53 N13 C52 C45 -61(3) . . . . ?
C53 C54 C55 C56 -4(4) . . . . ?
C54 C53 C58 C57 2(4) . . . . ?
C54 C55 C56 Br55 -177(2) . . . . ?
C54 C55 C56 C57 5(4) . . . . ?
C55 C56 C57 C58 -2(4) . . . . ?
C56 C57 C58 C53 -1(4) . . . . ?
C58 C53 C54 C55 0(4) . . . . ?
C51A C48 C49 C50 172(6) . . . . ?

# start Validation Reply Form
_vrf_RINTA01_p-BrPhp-MeBnNMe23Bi2Br9_150K 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystals were of very bad quality. Multiple attempts to obtain 
good data failed.
;
_vrf_PLAT342_p-BrPhp-MeBnNMe23Bi2Br9_150K 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03829 Ang.  
RESPONSE: This is likely related to the presence of heavy Bi atom.
;
# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[(p-BrPh)(p-MeBn)NMe2]3[Bi2Br9]_298K
_database_code_depnum_ccdc_archive 'CCDC 2403400'
loop_
_audit_author_name
_audit_author_address
'Ramamoorthy Boomishankar'
;Professor, IISER Pune
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi2 Br9, 3(C16 H19 Br N), C O'
_chemical_formula_sum            'C49 H57 Bi2 Br12 N3 O'
_chemical_formula_weight         2080.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.880(7)
_cell_length_b                   12.092(3)
_cell_length_c                   18.540(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6475(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      19.17
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.397
_shelx_estimated_absorpt_T_min   0.117
_exptl_absorpt_coefficient_mu    12.868
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1648 before and 0.0914 after correction.
The Ratio of minimum to maximum transmission is 0.2992.
The λ/2 correction factor is Not present.
;
_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    2.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            144236
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.410
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8680
_reflns_number_total             11398
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 
;
 Flack x determined using 3152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         11398
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+73.4198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1179
_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. Restrained distances
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1A) = Uanis(O1)
Uanis(C1A) = Uanis(C1)
4. Rigid body (RIGU) restrains
 C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1A)=Sof(C1A)=1-FVAR(1)
 Sof(O1)=Sof(C1)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C35(H35A,H35B), C52(H52A,H52B)
6.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C13(H13), C12(H12), C42(H42), C41(H41), C39(H39),
 C38(H38), C33(H33), C32(H32), C30(H30), C29(H29), C58(H58), C57(H57), C55(H55),
  C54(H54), C25(H25), C24(H24), C22(H22), C21(H21), C50(H50), C49(H49),
 C47(H47), C46(H46)
6.c Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), C4(C42,C41,C40,C39,C38), C28(C33,C32,C31,C30,C29),
 C53(C58,C57,C56,C55,C54), C20(C25,C24,C23,C22,C21), C3(C50,C49,C48,C47,C46)
6.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C17(H17A,H17B,H17C), C2(H2A,H2B,H2C), C34(H34A,H34B,
 H34C), C26(H26A,H26B,H26C), C37(H37A,H37B,H37C), C5(H5A,H5B,H5C), C18(H18A,
 H18B,H18C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.17681(3) 0.22923(7) 0.50253(5) 0.0361(2) Uani 1 1 d . . . . .
N1 N 0.3312(9) 0.3701(17) 0.2922(11) 0.058(7) Uani 1 1 d . . . . .
Bi2 Bi 0.06141(3) 0.36041(8) 0.41646(5) 0.0464(3) Uani 1 1 d . . . . .
C36 C 0.5478(10) 0.153(2) 0.5317(15) 0.060(8) Uani 1 1 d . . . . .
H36A H 0.5454 0.1951 0.4879 0.090 Uiso 1 1 calc R U . . .
H36B H 0.5178 0.1473 0.5537 0.090 Uiso 1 1 calc R U . . .
H36C H 0.5595 0.0808 0.5212 0.090 Uiso 1 1 calc R U . . .
Br1 Br 0.09421(9) 0.11403(19) 0.44201(13) 0.0459(6) Uani 1 1 d . . . . .
C17 C 0.3368(14) 0.253(3) 0.258(2) 0.105(14) Uani 1 1 d . . . . .
H17A H 0.3167 0.2467 0.2172 0.157 Uiso 1 1 calc R U . . .
H17B H 0.3289 0.1980 0.2932 0.157 Uiso 1 1 calc R U . . .
H17C H 0.3683 0.2430 0.2432 0.157 Uiso 1 1 calc R U . . .
Br5 Br 0.10036(9) 0.3549(2) 0.57053(13) 0.0487(7) Uani 1 1 d . . . . .
Br8 Br 0.18773(10) 0.0741(2) 0.61205(14) 0.0505(7) Uani 1 1 d . . . . .
Br7 Br 0.23892(9) 0.3629(2) 0.57667(14) 0.0501(7) Uani 1 1 d . . . . .
Br6 Br 0.16695(10) 0.3864(2) 0.38546(14) 0.0524(7) Uani 1 1 d . . . . .
Br9 Br 0.24093(9) 0.1197(2) 0.41463(17) 0.0583(7) Uani 1 1 d . . . . .
Br4 Br 0.05264(12) 0.5815(2) 0.4074(2) 0.0785(10) Uani 1 1 d . . . . .
Br3 Br 0.04674(14) 0.3321(3) 0.27278(16) 0.0819(11) Uani 1 1 d . . . . .
Br40 Br 0.76417(13) 0.3237(3) 0.4354(2) 0.0918(12) Uani 1 1 d . . . . .
Br30 Br 0.43426(13) 0.0264(3) 0.4160(2) 0.0980(11) Uani 1 1 d . . . . .
Br14 Br 0.42711(13) 0.3592(4) 0.5859(2) 0.0981(13) Uani 1 1 d . . . . .
Br2 Br -0.02606(13) 0.3234(4) 0.4535(3) 0.1226(16) Uani 1 1 d . . . . .
N2 N 0.3369(7) 0.0982(19) 0.7053(11) 0.051(6) Uani 1 1 d . . . . .
C19 C 0.3545(9) 0.454(2) 0.2405(12) 0.053(8) Uani 1 1 d . . . . .
H19A H 0.3876 0.4401 0.2399 0.063 Uiso 1 1 calc R U . . .
H19B H 0.3430 0.4415 0.1921 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3542(6) 0.3716(15) 0.3627(7) 0.041(6) Uani 1 1 d G . . . .
C16 C 0.3293(4) 0.3921(14) 0.4254(9) 0.056(7) Uani 1 1 d G U . . .
H16 H 0.2978 0.4068 0.4229 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3516(6) 0.3907(15) 0.4919(7) 0.065(8) Uani 1 1 d G U . . .
H15 H 0.3349 0.4044 0.5339 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3988(6) 0.3687(15) 0.4956(7) 0.054(7) Uani 1 1 d G . . . .
C13 C 0.4237(4) 0.3481(14) 0.4329(10) 0.070(9) Uani 1 1 d G . . . .
H13 H 0.4553 0.3334 0.4354 0.084 Uiso 1 1 calc R U . . .
C12 C 0.4014(6) 0.3496(15) 0.3664(8) 0.060(8) Uani 1 1 d G . . . .
H12 H 0.4181 0.3358 0.3245 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6233(4) 0.2416(12) 0.5443(9) 0.040(6) Uani 1 1 d G . . . .
C42 C 0.6481(6) 0.1603(9) 0.5080(9) 0.045(6) Uani 1 1 d G . . . .
H42 H 0.6366 0.0886 0.5055 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6900(5) 0.1862(12) 0.4753(8) 0.059(8) Uani 1 1 d G . . . .
H41 H 0.7066 0.1318 0.4509 0.071 Uiso 1 1 calc R U . . .
C40 C 0.7072(5) 0.2934(14) 0.4789(8) 0.042(6) Uani 1 1 d G . . . .
C39 C 0.6825(6) 0.3747(10) 0.5153(9) 0.057(7) Uani 1 1 d G . . . .
H39 H 0.6940 0.4465 0.5177 0.068 Uiso 1 1 calc R U . . .
C38 C 0.6405(5) 0.3488(10) 0.5480(9) 0.058(8) Uani 1 1 d G . . . .
H38 H 0.6240 0.4033 0.5723 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5571(6) 0.0650(14) 0.6809(9) 0.054(7) Uani 1 1 d G . . . .
C33 C 0.5331(6) 0.1070(13) 0.7398(9) 0.059(8) Uani 1 1 d G . . . .
H33 H 0.5381 0.1795 0.7546 0.071 Uiso 1 1 calc R U . . .
C32 C 0.5016(6) 0.0407(17) 0.7765(8) 0.067(9) Uani 1 1 d G . . . .
H32 H 0.4855 0.0688 0.8159 0.080 Uiso 1 1 calc R U . . .
C31 C 0.4942(6) -0.0677(16) 0.7543(10) 0.064(9) Uani 1 1 d G . . . .
C30 C 0.5182(7) -0.1097(12) 0.6954(11) 0.074(10) Uani 1 1 d G . . . .
H30 H 0.5132 -0.1822 0.6805 0.089 Uiso 1 1 calc R U . . .
C29 C 0.5497(7) -0.0434(15) 0.6587(9) 0.074(9) Uani 1 1 d G . . . .
H29 H 0.5657 -0.0715 0.6193 0.089 Uiso 1 1 calc R U . . .
C35 C 0.5953(9) 0.129(2) 0.6440(14) 0.052(7) Uani 1 1 d . . . . .
H35A H 0.6172 0.0766 0.6240 0.062 Uiso 1 1 calc R U . . .
H35B H 0.6116 0.1716 0.6804 0.062 Uiso 1 1 calc R U . . .
C53 C 0.3603(6) 0.0788(15) 0.6356(7) 0.048(7) Uani 1 1 d G . . . .
C58 C 0.4048(6) 0.0349(15) 0.6327(9) 0.058(8) Uani 1 1 d G . . . .
H58 H 0.4202 0.0165 0.6750 0.070 Uiso 1 1 calc R U . . .
C57 C 0.4262(5) 0.0187(15) 0.5664(11) 0.074(9) Uani 1 1 d G . . . .
H57 H 0.4560 -0.0106 0.5644 0.089 Uiso 1 1 calc R U . . .
C56 C 0.4032(6) 0.0463(15) 0.5030(9) 0.060(7) Uani 1 1 d G . . . .
C55 C 0.3587(6) 0.0901(14) 0.5060(7) 0.069(8) Uani 1 1 d G . . . .
H55 H 0.3433 0.1085 0.4636 0.082 Uiso 1 1 calc R U . . .
C54 C 0.3373(5) 0.1063(14) 0.5723(9) 0.053(7) Uani 1 1 d G . . . .
H54 H 0.3076 0.1356 0.5743 0.064 Uiso 1 1 calc R U . . .
N3 N 0.5801(7) 0.2104(15) 0.5822(11) 0.044(5) Uani 1 1 d . . . . .
C2 C 0.3679(11) 0.086(3) 0.7688(14) 0.073(10) Uani 1 1 d . . . . .
H2A H 0.3711 0.0088 0.7803 0.109 Uiso 1 1 calc R U . . .
H2B H 0.3548 0.1241 0.8094 0.109 Uiso 1 1 calc R U . . .
H2C H 0.3977 0.1165 0.7579 0.109 Uiso 1 1 calc R U . . .
C20 C 0.3467(6) 0.5740(11) 0.2596(9) 0.044(7) Uani 1 1 d G . . . .
C25 C 0.3745(5) 0.6265(14) 0.3105(8) 0.050(7) Uani 1 1 d G . . . .
H25 H 0.3981 0.5877 0.3333 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3669(6) 0.7371(14) 0.3273(9) 0.060(8) Uani 1 1 d G . . . .
H24 H 0.3854 0.7722 0.3613 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3315(7) 0.7952(12) 0.2932(11) 0.058(8) Uani 1 1 d G . . . .
C22 C 0.3038(6) 0.7427(17) 0.2423(10) 0.075(10) Uani 1 1 d G . . . .
H22 H 0.2802 0.7815 0.2195 0.090 Uiso 1 1 calc R U . . .
C21 C 0.3114(6) 0.6321(17) 0.2256(8) 0.074(10) Uani 1 1 d G . . . .
H21 H 0.2929 0.5970 0.1915 0.089 Uiso 1 1 calc R U . . .
C34 C 0.4621(12) -0.142(3) 0.8001(17) 0.089(11) Uani 1 1 d . . . . .
H34A H 0.4798 -0.2013 0.8208 0.133 Uiso 1 1 calc R U . . .
H34B H 0.4381 -0.1723 0.7700 0.133 Uiso 1 1 calc R U . . .
H34C H 0.4483 -0.0990 0.8379 0.133 Uiso 1 1 calc R U . . .
C26 C 0.3234(12) 0.916(3) 0.312(2) 0.109(14) Uani 1 1 d . . . . .
H26A H 0.3494 0.9594 0.2958 0.163 Uiso 1 1 calc R U . . .
H26B H 0.3198 0.9241 0.3628 0.163 Uiso 1 1 calc R U . . .
H26C H 0.2959 0.9417 0.2878 0.163 Uiso 1 1 calc R U . . .
C52 C 0.2955(10) 0.019(3) 0.7123(17) 0.074(10) Uani 1 1 d . . . . .
H52A H 0.2797 0.0351 0.7573 0.089 Uiso 1 1 calc R U . . .
H52B H 0.2740 0.0349 0.6734 0.089 Uiso 1 1 calc R U . . .
C3 C 0.3072(7) -0.1007(14) 0.7105(11) 0.056(8) Uani 1 1 d G . . . .
C50 C 0.3185(7) -0.1575(19) 0.7733(8) 0.069(9) Uani 1 1 d G . . . .
H50 H 0.3196 -0.1202 0.8171 0.083 Uiso 1 1 calc R U . . .
C49 C 0.3281(8) -0.2701(19) 0.7705(11) 0.093(12) Uani 1 1 d G . . . .
H49 H 0.3356 -0.3081 0.8125 0.111 Uiso 1 1 calc R U . . .
C48 C 0.3264(8) -0.3258(14) 0.7050(15) 0.092(12) Uani 1 1 d G . . . .
C47 C 0.3151(8) -0.2690(19) 0.6423(11) 0.092(12) Uani 1 1 d G . . . .
H47 H 0.3140 -0.3063 0.5984 0.110 Uiso 1 1 calc R U . . .
C46 C 0.3056(7) -0.1565(19) 0.6450(8) 0.080(10) Uani 1 1 d G . . . .
H46 H 0.2980 -0.1184 0.6030 0.096 Uiso 1 1 calc R U . . .
C37 C 0.5557(10) 0.307(2) 0.6154(15) 0.062(8) Uani 1 1 d . . . . .
H37A H 0.5732 0.3331 0.6560 0.093 Uiso 1 1 calc R U . . .
H37B H 0.5255 0.2848 0.6310 0.093 Uiso 1 1 calc R U . . .
H37C H 0.5530 0.3651 0.5804 0.093 Uiso 1 1 calc R U . . .
O1 O 0.4790(16) 0.406(4) 0.240(2) 0.098(11) Uani 0.61(5) 1 d D U P A 1
C5 C 0.3170(13) 0.221(3) 0.7081(17) 0.098(13) Uani 1 1 d . . . . .
H5A H 0.3417 0.2725 0.6997 0.147 Uiso 1 1 calc R U . . .
H5B H 0.3037 0.2345 0.7548 0.147 Uiso 1 1 calc R U . . .
H5C H 0.2937 0.2297 0.6717 0.147 Uiso 1 1 calc R U . . .
C18 C 0.2794(9) 0.391(3) 0.2947(15) 0.070(9) Uani 1 1 d . . . . .
H18A H 0.2664 0.3789 0.2477 0.105 Uiso 1 1 calc R U . . .
H18B H 0.2738 0.4659 0.3093 0.105 Uiso 1 1 calc R U . . .
H18C H 0.2653 0.3413 0.3286 0.105 Uiso 1 1 calc R U . . .
C1 C 0.511(3) 0.407(8) 0.183(4) 0.13(2) Uani 0.61(5) 1 d D U P A 1
C51 C 0.3362(17) -0.447(3) 0.700(2) 0.135(17) Uani 1 1 d . . . . .
H51A H 0.3618 -0.4653 0.7306 0.202 Uiso 1 1 calc R U . . .
H51B H 0.3436 -0.4658 0.6510 0.202 Uiso 1 1 calc R U . . .
H51C H 0.3094 -0.4879 0.7149 0.202 Uiso 1 1 calc R U . . .
O1A O 0.465(3) 0.478(7) 0.230(4) 0.098(11) Uani 0.39(5) 1 d D U P A 2
C1A C 0.495(5) 0.432(14) 0.179(7) 0.13(2) Uani 0.39(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br1 2.982(3) . ?
Bi1 Br5 2.962(3) . ?
Bi1 Br8 2.782(3) . ?
Bi1 Br7 2.778(3) . ?
Bi1 Br6 2.899(3) . ?
Bi1 Br9 2.800(3) . ?
N1 C17 1.55(3) . ?
N1 C19 1.55(3) . ?
N1 C11 1.47(2) . ?
N1 C18 1.52(3) . ?
Bi2 Br1 3.162(3) . ?
Bi2 Br5 3.071(3) . ?
Bi2 Br6 3.118(3) . ?
Bi2 Br4 2.691(3) . ?
Bi2 Br3 2.719(3) . ?
Bi2 Br2 2.656(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 N3 1.49(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Br40 C40 1.869(12) . ?
Br30 C56 1.862(13) . ?
Br14 C14 1.866(12) . ?
N2 C53 1.48(2) . ?
N2 C2 1.49(3) . ?
N2 C52 1.53(4) . ?
N2 C5 1.59(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.51(3) . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C4 C42 1.3900 . ?
C4 C38 1.3900 . ?
C4 N3 1.48(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C40 1.3900 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C38 1.3900 . ?
C38 H38 0.9300 . ?
C28 C33 1.3900 . ?
C28 C29 1.3900 . ?
C28 C35 1.51(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C31 C30 1.3900 . ?
C31 C34 1.55(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 N3 1.57(3) . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 H55 0.9300 . ?
C55 C54 1.3900 . ?
C54 H54 0.9300 . ?
N3 C37 1.49(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C20 C25 1.3900 . ?
C20 C21 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C23 C26 1.52(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C3 1.49(4) . ?
C3 C50 1.3900 . ?
C3 C46 1.3900 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C48 1.3900 . ?
C48 C47 1.3900 . ?
C48 C51 1.50(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O1 C1 1.41(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O1A C1A 1.41(7) . ?

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
Br5 Bi1 Br1 78.67(7) . . ?
Br8 Bi1 Br1 92.88(8) . . ?
Br8 Bi1 Br5 96.88(9) . . ?
Br8 Bi1 Br6 178.26(9) . . ?
Br8 Bi1 Br9 91.78(9) . . ?
Br7 Bi1 Br1 167.03(8) . . ?
Br7 Bi1 Br5 88.40(8) . . ?
Br7 Bi1 Br8 87.60(8) . . ?
Br7 Bi1 Br6 93.00(8) . . ?
Br7 Bi1 Br9 97.83(8) . . ?
Br6 Bi1 Br1 86.90(8) . . ?
Br6 Bi1 Br5 84.78(8) . . ?
Br9 Bi1 Br1 95.11(8) . . ?
Br9 Bi1 Br5 169.55(9) . . ?
Br9 Bi1 Br6 86.52(9) . . ?
C19 N1 C17 107(2) . . ?
C11 N1 C17 109(2) . . ?
C11 N1 C19 110.2(18) . . ?
C11 N1 C18 114.7(18) . . ?
C18 N1 C17 105(2) . . ?
C18 N1 C19 110(2) . . ?
Br5 Bi2 Br1 74.37(7) . . ?
Br5 Bi2 Br6 79.37(7) . . ?
Br6 Bi2 Br1 80.20(7) . . ?
Br4 Bi2 Br1 166.83(9) . . ?
Br4 Bi2 Br5 96.53(9) . . ?
Br4 Bi2 Br6 88.87(10) . . ?
Br4 Bi2 Br3 92.84(11) . . ?
Br3 Bi2 Br1 94.29(9) . . ?
Br3 Bi2 Br5 164.96(10) . . ?
Br3 Bi2 Br6 89.10(11) . . ?
Br2 Bi2 Br1 95.02(13) . . ?
Br2 Bi2 Br5 95.97(13) . . ?
Br2 Bi2 Br6 174.04(13) . . ?
Br2 Bi2 Br4 95.39(14) . . ?
Br2 Bi2 Br3 94.84(15) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
Bi1 Br1 Bi2 81.71(6) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Bi1 Br5 Bi2 83.58(7) . . ?
Bi1 Br6 Bi2 83.79(7) . . ?
C53 N2 C2 114(2) . . ?
C53 N2 C52 109.4(19) . . ?
C53 N2 C5 110(2) . . ?
C2 N2 C52 110(2) . . ?
C2 N2 C5 107(2) . . ?
C52 N2 C5 107(2) . . ?
N1 C19 H19A 108.6 . . ?
N1 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 N1 114.8(17) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C16 C11 N1 120.9(15) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 N1 119.1(15) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 Br14 119.1(10) . . ?
C15 C14 C13 120.0 . . ?
C13 C14 Br14 120.8(10) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C42 C4 C38 120.0 . . ?
C42 C4 N3 118.9(12) . . ?
C38 C4 N3 121.0(12) . . ?
C4 C42 H42 120.0 . . ?
C4 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 Br40 118.5(10) . . ?
C41 C40 C39 120.0 . . ?
C39 C40 Br40 121.5(10) . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C4 C38 H38 120.0 . . ?
C39 C38 C4 120.0 . . ?
C39 C38 H38 120.0 . . ?
C33 C28 C29 120.0 . . ?
C33 C28 C35 122.1(16) . . ?
C29 C28 C35 117.6(16) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 C34 118.6(19) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C34 121.2(19) . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C35 H35A 108.2 . . ?
C28 C35 H35B 108.2 . . ?
C28 C35 N3 116.5(19) . . ?
H35A C35 H35B 107.3 . . ?
N3 C35 H35A 108.2 . . ?
N3 C35 H35B 108.2 . . ?
C58 C53 N2 121.3(14) . . ?
C58 C53 C54 120.0 . . ?
C54 C53 N2 118.7(14) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C56 Br30 118.1(12) . . ?
C55 C56 Br30 121.9(11) . . ?
C55 C56 C57 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C36 N3 C35 110.1(18) . . ?
C36 N3 C37 109(2) . . ?
C4 N3 C36 110.3(19) . . ?
C4 N3 C35 105.6(16) . . ?
C4 N3 C37 113.1(17) . . ?
C37 N3 C35 108.7(19) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C20 C19 120.8(16) . . ?
C25 C20 C21 120.0 . . ?
C21 C20 C19 119.2(16) . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C26 120(2) . . ?
C22 C23 C26 120(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
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 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C52 H52A 108.5 . . ?
N2 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C3 C52 N2 115(2) . . ?
C3 C52 H52A 108.5 . . ?
C3 C52 H52B 108.5 . . ?
C50 C3 C52 121.0(19) . . ?
C50 C3 C46 120.0 . . ?
C46 C3 C52 118.9(19) . . ?
C3 C50 H50 120.0 . . ?
C3 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 C51 122(2) . . ?
C47 C48 C51 118(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C3 C46 H46 120.0 . . ?
C47 C46 C3 120.0 . . ?
C47 C46 H46 120.0 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
N1 C19 C20 C25 84(2) . . . . ?
N1 C19 C20 C21 -96(2) . . . . ?
N1 C11 C16 C15 178.5(17) . . . . ?
N1 C11 C12 C13 -178.5(17) . . . . ?
C17 N1 C19 C20 172(2) . . . . ?
C17 N1 C11 C16 -119(2) . . . . ?
C17 N1 C11 C12 60(2) . . . . ?
Br40 C40 C39 C38 -179.0(11) . . . . ?
Br30 C56 C55 C54 -178.2(13) . . . . ?
Br14 C14 C13 C12 176.4(13) . . . . ?
N2 C53 C58 C57 -179.3(18) . . . . ?
N2 C53 C54 C55 179.3(17) . . . . ?
N2 C52 C3 C50 88(3) . . . . ?
N2 C52 C3 C46 -94(2) . . . . ?
C19 N1 C11 C16 123.7(18) . . . . ?
C19 N1 C11 C12 -58(2) . . . . ?
C19 C20 C25 C24 179.8(17) . . . . ?
C19 C20 C21 C22 -179.8(17) . . . . ?
C11 N1 C19 C20 -69(3) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C15 C14 Br14 -176.5(13) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C4 C42 C41 C40 0.0 . . . . ?
C42 C4 C38 C39 0.0 . . . . ?
C42 C4 N3 C36 -54(2) . . . . ?
C42 C4 N3 C35 64.6(19) . . . . ?
C42 C4 N3 C37 -176.7(16) . . . . ?
C42 C41 C40 Br40 179.0(11) . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C4 0.0 . . . . ?
C38 C4 C42 C41 0.0 . . . . ?
C38 C4 N3 C36 129.1(16) . . . . ?
C38 C4 N3 C35 -112.0(16) . . . . ?
C38 C4 N3 C37 7(2) . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C28 C35 N3 C36 -48(3) . . . . ?
C28 C35 N3 C4 -167.0(18) . . . . ?
C28 C35 N3 C37 71(3) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C33 C28 C35 N3 -88(2) . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 C31 C34 175(2) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C29 C28 C35 N3 99(2) . . . . ?
C35 C28 C33 C32 -173.4(18) . . . . ?
C35 C28 C29 C30 173.7(18) . . . . ?
C53 N2 C52 C3 60(3) . . . . ?
C53 C58 C57 C56 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C58 C57 C56 Br30 178.3(13) . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
N3 C4 C42 C41 -176.6(16) . . . . ?
N3 C4 C38 C39 176.5(16) . . . . ?
C2 N2 C53 C58 10(3) . . . . ?
C2 N2 C53 C54 -169.1(18) . . . . ?
C2 N2 C52 C3 -65(3) . . . . ?
C20 C25 C24 C23 0.0 . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C24 C23 C26 -180(2) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C34 C31 C30 C29 -175(2) . . . . ?
C26 C23 C22 C21 180(2) . . . . ?
C52 N2 C53 C58 -112.9(19) . . . . ?
C52 N2 C53 C54 68(2) . . . . ?
C52 C3 C50 C49 178(2) . . . . ?
C52 C3 C46 C47 -178(2) . . . . ?
C3 C50 C49 C48 0.0 . . . . ?
C50 C3 C46 C47 0.0 . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C50 C49 C48 C51 -180(3) . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C3 0.0 . . . . ?
C46 C3 C50 C49 0.0 . . . . ?
C5 N2 C53 C58 130(2) . . . . ?
C5 N2 C53 C54 -50(2) . . . . ?
C5 N2 C52 C3 180(2) . . . . ?
C18 N1 C19 C20 58(3) . . . . ?
C18 N1 C11 C16 -1(3) . . . . ?
C18 N1 C11 C12 177.9(18) . . . . ?
C51 C48 C47 C46 180(3) . . . . ?

# start Validation Reply Form
_vrf_PLAT342_p-BrPhp-MeBnNMe23Bi2Br9_298K 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02569 Ang.  
RESPONSE: This likely related to the presence of heavy Bi atom.
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# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
