#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:21:48 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718418.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718418
loop_
_publ_author_name
'Goswami, Santu'
'Sarkar, Subham'
'Guha Roy, Anisha'
'Mallick, Dibyendu'
'Mukherjee, Debabrata'
_publ_section_title
;
 A tridentate and dianionic N-heterocyclic olefin (NHO) with two
 unsymmetrically-tethered aryloxide sidearms on bismuth: a fortuitous
 followed by systematic discovery.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8142
_journal_page_last               8151
_journal_paper_doi               10.1039/d5dt00706b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C90 H122 Bi2 Br4 N8 O2, 2(C7 H8)'
_chemical_formula_sum            'C104 H138 Bi2 Br4 N8 O2'
_chemical_formula_weight         2269.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-05-30
_audit_creation_method
;FinalCif V123 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-06-17 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.8870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7082(2)
_cell_length_b                   19.7308(2)
_cell_length_c                   18.4697(2)
_cell_measurement_reflns_used    40681
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      68.1230
_cell_measurement_theta_min      3.2800
_cell_volume                     5224.98(11)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_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    -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_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.303
_diffrn_reflns_theta_min         3.323
_exptl_absorpt_coefficient_mu    8.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67806
_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_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_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_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0447
_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)+(0.0776P)²+18.8683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8614
_reflns_number_total             9506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00706b2.cif
_cod_data_source_block           sg_356_23decnew
_cod_depositor_comments
'Adding full bibliography for 7718416--7718419.cif.'
_cod_database_code               7718418
_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
_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.
;
_shelx_estimated_absorpt_t_min   0.376
_shelx_estimated_absorpt_t_max   0.670
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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_
_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'
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_
_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_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_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) . . . . ?
