#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:21:48 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718417.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_7718417
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         'C68 H96 Bi2 I2 N4 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C76 H112 Bi2 I2 N4 O6'
_chemical_formula_weight         1849.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                98.2010(10)
_cell_angle_beta                 106.435(2)
_cell_angle_gamma                99.4120(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8140(2)
_cell_length_b                   13.8767(2)
_cell_length_c                   15.9783(3)
_cell_measurement_reflns_used    37499
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.1830
_cell_measurement_theta_min      2.8580
_cell_volume                     2223.14(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -18.00   0.50    0.92    --  -40.33 -61.00-125.00  180
  2  ω    -62.00  27.00   0.50    0.92    --  -40.33  61.00  12.00  178
  3  ω   -150.00 -60.00   0.50    3.69    --  -82.50 -61.00-125.00  180
  4  ω    -71.00 -15.00   0.50    3.69    --  -82.50  61.00  12.00  112
  5  ω     29.00  71.00   0.50    3.69    --   96.67 -61.00-125.00   84
  6  ω     75.00 164.00   0.50    3.69    --   96.67  61.00  12.00  178
  7  ω    -56.00  26.00   0.50    0.92    --  -40.33  50.00 120.00  164
  8  ω    -78.00   4.00   0.50    0.92    --  -40.33 104.00 150.00  164
  9  ω    -43.00  26.00   0.50    0.92    --  -40.33  38.00-150.00  138
 10  ω     18.00 108.00   0.50    0.92    --   40.33  61.00  12.00  180
 11  ω     41.00  99.00   0.50    0.92    --   40.33-138.00 -60.00  116
 12  ω    -35.00  24.00   0.50    0.92    --   40.33 -12.00 -30.00  118
 13  ω     18.00  79.00   0.50    0.92    --   40.33-104.00  60.00  122
 14  ω     10.00  43.00   0.50    0.92    --   40.33  87.00  32.73   66
 15  ω    -30.00  31.00   0.50    0.92    --   40.33 -25.00 -90.00  122
 16  ω    -27.00  63.00   0.50    0.92    --   40.33 -61.00-125.00  180
 17  ω    -35.00  24.00   0.50    0.92    --   40.33 -12.00-150.00  118
 18  ω     14.00 109.00   0.50    0.92    --   40.33  77.00 150.00  190
 19  ω    -35.00  24.00   0.50    0.92    --   40.33 -12.00  60.00  118
 20  ω   -153.00 -78.00   0.50    3.69    --  -82.50 -87.00 -60.00  150
 21  ω    -80.00  -9.00   0.50    3.69    --  -82.50  96.00 -30.00  142
 22  ω   -156.00 -58.00   0.50    3.69    --  -82.50 -17.00   0.00  196
 23  ω   -149.00 -78.00   0.50    3.69    --  -82.50-117.00   0.00  142
 24  ω     28.00 105.00   0.50    3.69    --   96.67 -77.00   0.00  154
 25  ω     83.00 164.00   0.50    3.69    --   96.67  33.00  60.00  162
 26  ω    105.00 170.00   0.50    3.69    --   96.67  96.00 -30.00  130
 27  ω     29.00  83.00   0.50    3.69    --   96.67 -68.00 120.00  108
 28  ω     29.00  68.00   0.50    3.69    --   96.67 -59.00 120.00   78
 29  ω     44.00 127.00   0.50    3.69    --   96.67-145.00  60.00  166
 30  ω    105.00 170.00   0.50    3.69    --   96.67  96.00  60.00  130
 31  ω     83.00 164.00   0.50    3.69    --   96.67  33.00-180.00  162
 32  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00   0.00   54
 33  ω     30.00 109.00   0.50    3.69    --   96.67-117.00 120.00  158
 34  ω     28.00 105.00   0.50    3.69    --   96.67 -77.00 -60.00  154
 35  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00-120.00   54
 36  ω     71.00 170.00   0.50    3.69    --   96.67  17.00 -30.00  198
 37  ω     73.00 165.00   0.50    3.69    --   96.67  68.00 120.00  184
 38  ω     22.00 106.00   0.50    3.69    --   96.67 -96.00 120.00  168
 39  ω     44.00 127.00   0.50    3.69    --   96.67-145.00 120.00  166
 40  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00 -30.00   54
 41  ω     22.00 106.00   0.50    3.69    --   96.67 -96.00-120.00  168
 42  ω     30.00 109.00   0.50    3.69    --   96.67-117.00-120.00  158
 43  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00 120.00   54
 44  ω     27.00 127.00   0.50    3.69    --   96.67 -87.00-120.00  200
 45  ω    105.00 170.00   0.50    3.69    --   96.67  96.00-150.00  130
 46  ω     44.00 127.00   0.50    3.69    --   96.67-145.00-120.00  166
 47  ω    105.00 170.00   0.50    3.69    --   96.67  96.00  30.00  130
 48  ω     44.00 127.00   0.50    3.69    --   96.67-145.00   0.00  166
 49  ω     30.00  57.00   0.50    3.69    --   96.67 -50.00 -60.00   54
 50  ω     70.00 165.00   0.50    3.69    --   96.67  77.00  90.00  190
 51  ω   -109.00 -13.00   0.50    0.92    --  -40.33 -77.00  30.00  192
 52  ω   -108.00 -17.00   0.50    0.92    --  -40.33 -64.00  60.00  182
 53  ω   -107.00 -21.00   0.50    0.92    --  -40.33 -50.00 -60.00  172
 54  ω   -109.00 -13.00   0.50    0.92    --  -40.33 -77.00 150.00  192
 55  ω     17.00 108.00   0.50    0.92    --   40.33  64.00-150.00  182
 56  ω      9.00  43.00   0.50    0.92    --   40.33  90.00   0.60   68
 57  ω      9.00  43.00   0.50    0.92    --   40.33  89.00 115.36   68
 58  ω     13.00  43.00   0.50    0.92    --   40.33  79.00 -72.44   60
 59  ω      9.00  43.00   0.50    0.92    --   40.33  89.00 154.50   68
 60  ω      9.00  43.00   0.50    0.92    --   40.33  90.00 -27.72   68
 61  ω      8.00  35.00   0.50    0.92    --   40.33  93.00 157.37   54
 62  ω     21.00 107.00   0.50    0.92    --   40.33  50.00 -30.00  172
 63  ω      9.00  43.00   0.50    0.92    --   40.33  89.00  96.03   68
 64  ω      8.00  42.00   0.50    0.92    --   40.33  92.00-120.92   68
 65  ω     17.00 108.00   0.50    0.92    --   40.33  64.00  90.00  182
 66  ω     17.00 108.00   0.50    0.92    --   40.33  64.00-120.00  182
 67  ω   -151.00 -77.00   0.50    3.69    --  -82.50 -74.00  69.59  148
 68  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00-120.00  192
 69  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00  60.00  192
 70  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00 120.00  192
 71  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00 -60.00  192
 72  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00  30.00  192
 73  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00-150.00  192
 74  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00   0.00  192
 75  ω   -151.00 -56.00   0.50    3.69    --  -82.50 -74.00 153.96  190
 76  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00 -90.00  192
 77  ω   -151.00 -56.00   0.50    3.69    --  -82.50 -76.00 132.11  190
 78  ω   -150.00 -58.00   0.50    3.69    --  -82.50 -68.00 -90.00  184
 79  ω   -152.00 -56.00   0.50    3.69    --  -82.50 -75.00-137.00  192
 80  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00 -30.00  192
 81  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00-180.00  192
 82  ω   -151.00 -55.00   0.50    3.69    --  -82.50 -77.00  90.00  192
 83  ω   -151.00 -56.00   0.50    3.69    --  -82.50 -74.00-168.86  190
 84  ω     70.00 165.00   0.50    3.69    --   96.67  77.00 -90.00  190
 85  ω     75.00 164.00   0.50    3.69    --   96.67  59.00 -30.00  178
 86  ω     73.00 165.00   0.50    3.69    --   96.67  68.00-180.00  184
 87  ω     70.00 165.00   0.50    3.69    --   96.67  77.00-120.00  190
 88  ω     73.00 165.00   0.50    3.69    --   96.67  68.00  -6.67  184
 89  ω     70.00 165.00   0.50    3.69    --   96.67  77.00  60.00  190
 90  ω     73.00 165.00   0.50    3.69    --   96.67  68.00 150.00  184
 91  ω     70.00 165.00   0.50    3.69    --   96.67  77.00  30.00  190
 92  ω     73.00 165.00   0.50    3.69    --   96.67  68.00 -60.00  184
 93  ω     78.00 163.00   0.50    3.69    --   96.67  50.00-150.00  170
 94  ω     70.00 165.00   0.50    3.69    --   96.67  77.00-150.00  190
;
_diffrn_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  0.0930
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58543
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.456
_diffrn_reflns_theta_min         2.943
_exptl_absorpt_coefficient_mu    13.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21086
_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    1.381
_exptl_crystal_description       needle
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.045
_refine_diff_density_max         4.469
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1003P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7347
_reflns_number_total             8098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00706b2.cif
_cod_data_source_block           sg_423a_27feb
_cod_depositor_comments
'Adding full bibliography for 7718416--7718419.cif.'
_cod_database_code               7718417
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C36(H36A,H36B), C37(H37A,H37B), C35(H35A,H35B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C11(H11), C4(H4), C9(H9), C24(H24), C3(H3)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C14(H14A,H14B,H14C), C28(H28A,
 H28B,H28C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C),
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 82 electrons were 
found in a volume of 480Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.4[C4H8O], 0.6[C4H8O] per Asymmetric Unit 
which account for 80 electrons 
per unit cell.
;
_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   0.119
_shelx_estimated_absorpt_t_max   0.582
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.81934(2) 0.40818(2) 0.36788(2) 0.02976(10) Uani 1 1 d . . . . .
I1 I 1.10134(3) 0.55304(3) 0.41130(2) 0.03723(12) Uani 1 1 d . . . . .
O1 O 0.7791(4) 0.4298(2) 0.2324(2) 0.0346(8) Uani 1 1 d . . . . .
O2 O 0.6195(3) 0.3328(2) 0.3653(2) 0.0300(7) Uani 1 1 d . . . . .
N2 N 0.6226(4) 0.6135(3) 0.4719(3) 0.0308(9) Uani 1 1 d . . . . .
N1 N 0.5155(4) 0.5156(3) 0.3452(3) 0.0298(8) Uani 1 1 d . . . . .
C22 C 0.7679(5) 0.5221(4) 0.2202(3) 0.0316(10) Uani 1 1 d . . . . .
C5 C 0.4792(5) 0.4474(4) 0.2586(3) 0.0319(10) Uani 1 1 d . . . . .
H5A H 0.559104 0.446126 0.240234 0.038 Uiso 1 1 calc R U . . .
H5B H 0.416048 0.472408 0.213339 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5736(6) 0.8283(4) 0.1941(4) 0.0442(13) Uani 1 1 d . . . . .
H32A H 0.567271 0.814201 0.251330 0.066 Uiso 1 1 calc R U . . .
H32B H 0.505401 0.780214 0.145446 0.066 Uiso 1 1 calc R U . . .
H32C H 0.560729 0.895945 0.189863 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7421(5) 0.6858(4) 0.2799(3) 0.0324(10) Uani 1 1 d . . . . .
H26 H 0.735714 0.730968 0.328415 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7296(5) 0.6779(4) 0.5480(3) 0.0368(11) Uani 1 1 d . . . . .
H20A H 0.792365 0.638540 0.574179 0.055 Uiso 1 1 calc R U . . .
H20B H 0.692312 0.705704 0.592824 0.055 Uiso 1 1 calc R U . . .
H20C H 0.775233 0.732304 0.527500 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7099(5) 0.8198(4) 0.1875(4) 0.0364(11) Uani 1 1 d . . . . .
C6 C 0.4177(5) 0.3428(4) 0.2624(3) 0.0316(10) Uani 1 1 d . . . . .
C11 C 0.2864(5) 0.3032(4) 0.2155(3) 0.0344(11) Uani 1 1 d . . . . .
H11 H 0.235413 0.342698 0.182165 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7601(5) 0.5503(4) 0.1386(3) 0.0352(11) Uani 1 1 d . . . . .
C8 C 0.4412(5) 0.1881(4) 0.3121(3) 0.0313(10) Uani 1 1 d . . . . .
C2 C 0.6363(5) 0.5613(3) 0.3985(3) 0.0299(10) Uani 1 1 d . . . . .
C21 C 0.7594(5) 0.5925(4) 0.2909(3) 0.0289(10) Uani 1 1 d . . . . .
C10 C 0.2272(5) 0.2059(4) 0.2161(3) 0.0342(11) Uani 1 1 d . . . . .
C33 C 0.8158(6) 0.8990(4) 0.2621(4) 0.0418(12) Uani 1 1 d . . . . .
H33A H 0.801043 0.965567 0.255003 0.063 Uiso 1 1 calc R U . . .
H33B H 0.903566 0.893955 0.258470 0.063 Uiso 1 1 calc R U . . .
H33C H 0.810033 0.887607 0.320131 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4238(5) 0.5407(4) 0.3855(3) 0.0337(11) Uani 1 1 d . . . . .
H4 H 0.330589 0.519105 0.361355 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3080(5) 0.1509(4) 0.2637(3) 0.0333(11) Uani 1 1 d . . . . .
H9 H 0.270353 0.083941 0.263407 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7435(5) 0.6461(4) 0.1313(4) 0.0356(11) Uani 1 1 d . . . . .
H24 H 0.738576 0.665372 0.075897 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4897(5) 0.6006(4) 0.4643(4) 0.0352(11) Uani 1 1 d . . . . .
H3 H 0.452796 0.628776 0.506803 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5246(5) 0.1212(4) 0.3616(4) 0.0350(11) Uani 1 1 d . . . . .
C16 C 0.0790(5) 0.1658(4) 0.1674(4) 0.0409(12) Uani 1 1 d . . . . .
C13 C 0.5784(6) 0.1632(4) 0.4623(4) 0.0417(12) Uani 1 1 d . . . . .
H13A H 0.627235 0.117502 0.492134 0.063 Uiso 1 1 calc R U . . .
H13B H 0.504818 0.170346 0.485371 0.063 Uiso 1 1 calc R U . . .
H13C H 0.637601 0.228479 0.473784 0.063 Uiso 1 1 calc R U . . .
C1 C 0.7620(5) 0.5607(3) 0.3797(3) 0.0307(10) Uani 1 1 d . . . . .
H1 H 0.833884 0.608975 0.428627 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7334(5) 0.7163(4) 0.1997(3) 0.0329(10) Uani 1 1 d . . . . .
C7 C 0.4980(5) 0.2872(4) 0.3139(3) 0.0293(10) Uani 1 1 d . . . . .
C15 C 0.6406(6) 0.1128(4) 0.3252(4) 0.0428(13) Uani 1 1 d . . . . .
H15A H 0.696888 0.179035 0.335570 0.064 Uiso 1 1 calc R U . . .
H15B H 0.606431 0.084776 0.261161 0.064 Uiso 1 1 calc R U . . .
H15C H 0.692362 0.069038 0.355745 0.064 Uiso 1 1 calc R U . . .
O3 O 0.1909(8) 0.6999(6) 0.1424(4) 0.101(2) Uani 1 1 d . . . . .
C34 C 0.7193(6) 0.8417(4) 0.0988(4) 0.0443(13) Uani 1 1 d . . . . .
H34A H 0.651424 0.793389 0.050176 0.066 Uiso 1 1 calc R U . . .
H34B H 0.806793 0.836713 0.094559 0.066 Uiso 1 1 calc R U . . .
H34C H 0.705901 0.909214 0.094462 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7702(6) 0.4772(4) 0.0609(4) 0.0444(13) Uani 1 1 d . . . . .
C14 C 0.4445(6) 0.0155(4) 0.3488(4) 0.0427(13) Uani 1 1 d . . . . .
H14A H 0.501358 -0.024780 0.380248 0.064 Uiso 1 1 calc R U . . .
H14B H 0.409959 -0.014686 0.285163 0.064 Uiso 1 1 calc R U . . .
H14C H 0.370842 0.018154 0.372746 0.064 Uiso 1 1 calc R U . . .
C28 C 0.9049(7) 0.4486(5) 0.0863(4) 0.0515(15) Uani 1 1 d . . . . .
H28A H 0.974272 0.506933 0.092929 0.077 Uiso 1 1 calc R U . . .
H28B H 0.906607 0.395315 0.039560 0.077 Uiso 1 1 calc R U . . .
H28C H 0.920102 0.425386 0.142739 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0008(6) 0.2181(6) 0.2190(5) 0.0591(17) Uani 1 1 d . . . . .
H17A H 0.019087 0.201507 0.278232 0.089 Uiso 1 1 calc R U . . .
H17B H -0.093799 0.195884 0.186707 0.089 Uiso 1 1 calc R U . . .
H17C H 0.027092 0.290397 0.224923 0.089 Uiso 1 1 calc R U . . .
C18 C 0.0383(6) 0.0530(5) 0.1586(5) 0.0599(18) Uani 1 1 d . . . . .
H18A H 0.094420 0.019800 0.130990 0.090 Uiso 1 1 calc R U . . .
H18B H -0.054128 0.029625 0.121421 0.090 Uiso 1 1 calc R U . . .
H18C H 0.048551 0.037408 0.217781 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7605(8) 0.5248(5) -0.0221(4) 0.0546(17) Uani 1 1 d . . . . .
H29A H 0.671332 0.536511 -0.045528 0.082 Uiso 1 1 calc R U . . .
H29B H 0.778984 0.479608 -0.067842 0.082 Uiso 1 1 calc R U . . .
H29C H 0.824909 0.588269 -0.005406 0.082 Uiso 1 1 calc R U . . .
C19 C 0.0418(7) 0.1894(6) 0.0739(4) 0.0592(17) Uani 1 1 d . . . . .
H19A H 0.062660 0.261802 0.078343 0.089 Uiso 1 1 calc R U . . .
H19B H -0.052865 0.163590 0.043851 0.089 Uiso 1 1 calc R U . . .
H19C H 0.091939 0.158095 0.039551 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6592(7) 0.3858(5) 0.0337(4) 0.0559(16) Uani 1 1 d . . . . .
H30A H 0.655327 0.358369 0.086372 0.084 Uiso 1 1 calc R U . . .
H30B H 0.675022 0.335652 -0.009518 0.084 Uiso 1 1 calc R U . . .
H30C H 0.575288 0.404255 0.006761 0.084 Uiso 1 1 calc R U . . .
C36 C 0.2632(8) 0.7494(5) 0.2950(5) 0.0626(18) Uani 1 1 d . . . . .
H36A H 0.340067 0.804533 0.305494 0.075 Uiso 1 1 calc R U . . .
H36B H 0.270112 0.724170 0.350672 0.075 Uiso 1 1 calc R U . . .
C37 C 0.1370(9) 0.7827(7) 0.2631(7) 0.085(3) Uani 1 1 d . . . . .
H37A H 0.145723 0.853128 0.290524 0.102 Uiso 1 1 calc R U . . .
H37B H 0.064334 0.740438 0.276080 0.102 Uiso 1 1 calc R U . . .
C35 C 0.2551(8) 0.6687(7) 0.2210(5) 0.072(2) Uani 1 1 d . . . . .
H35A H 0.344428 0.659956 0.221698 0.087 Uiso 1 1 calc R U . . .
H35B H 0.203645 0.604864 0.225575 0.087 Uiso 1 1 calc R U . . .
C38 C 0.1144(10) 0.7697(9) 0.1626(6) 0.092(3) Uani 1 1 d . . . . .
H38A H 0.019676 0.743689 0.128991 0.111 Uiso 1 1 calc R U . . .
H38B H 0.143878 0.834112 0.146900 0.111 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -7 4 0.0768
1 2 9 0.0010
0 0 -10 0.0215
-7 2 6 0.0850
0 -7 8 0.0389
-2 7 -6 0.0117
0 6 -9 0.0128
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Bi1 I1 82.884(10) . 2_766 ?
O1 Bi1 I1 163.26(9) . 2_766 ?
O1 Bi1 I1 87.41(10) . . ?
O1 Bi1 O2 100.80(13) . . ?
O1 Bi1 C1 78.76(15) . . ?
O2 Bi1 I1 166.10(9) . . ?
O2 Bi1 I1 86.37(9) . 2_766 ?
O2 Bi1 C1 91.02(15) . . ?
C1 Bi1 I1 79.50(12) . . ?
C1 Bi1 I1 86.06(13) . 2_766 ?
Bi1 I1 Bi1 97.116(10) . 2_766 ?
C22 O1 Bi1 115.8(3) . . ?
C7 O2 Bi1 145.5(3) . . ?
C2 N2 C20 126.4(4) . . ?
C2 N2 C3 109.4(4) . . ?
C3 N2 C20 124.1(4) . . ?
C2 N1 C5 127.8(4) . . ?
C2 N1 C4 108.8(4) . . ?
C4 N1 C5 123.4(4) . . ?
O1 C22 C23 121.9(4) . . ?
O1 C22 C21 119.4(4) . . ?
C23 C22 C21 118.7(4) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C6 111.7(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C21 C26 H26 119.2 . . ?
C21 C26 C25 121.6(5) . . ?
C25 C26 H26 119.2 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 C31 C33 108.9(5) . . ?
C25 C31 C32 109.6(4) . . ?
C25 C31 C33 108.9(4) . . ?
C34 C31 C32 109.3(5) . . ?
C34 C31 C33 107.9(5) . . ?
C34 C31 C25 112.2(4) . . ?
C11 C6 C5 119.6(4) . . ?
C11 C6 C7 121.7(5) . . ?
C7 C6 C5 118.7(4) . . ?
C6 C11 H11 119.5 . . ?
C6 C11 C10 121.1(5) . . ?
C10 C11 H11 119.5 . . ?
C22 C23 C27 120.5(5) . . ?
C24 C23 C22 117.7(5) . . ?
C24 C23 C27 121.8(5) . . ?
C9 C8 C12 120.7(4) . . ?
C9 C8 C7 118.7(4) . . ?
C7 C8 C12 120.7(4) . . ?
N2 C2 C1 125.5(4) . . ?
N1 C2 N2 107.3(4) . . ?
N1 C2 C1 127.2(4) . . ?
C22 C21 C1 119.1(4) . . ?
C26 C21 C22 121.3(5) . . ?
C26 C21 C1 119.6(4) . . ?
C11 C10 C16 119.9(5) . . ?
C9 C10 C11 116.7(5) . . ?
C9 C10 C16 123.3(5) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C4 H4 126.0 . . ?
C3 C4 N1 108.0(4) . . ?
C3 C4 H4 126.0 . . ?
C8 C9 H9 118.0 . . ?
C10 C9 C8 124.0(5) . . ?
C10 C9 H9 118.0 . . ?
C23 C24 H24 117.7 . . ?
C23 C24 C25 124.6(5) . . ?
C25 C24 H24 117.7 . . ?
N2 C3 H3 126.7 . . ?
C4 C3 N2 106.6(4) . . ?
C4 C3 H3 126.7 . . ?
C13 C12 C8 111.5(4) . . ?
C13 C12 C15 109.3(4) . . ?
C15 C12 C8 109.5(4) . . ?
C14 C12 C8 112.1(4) . . ?
C14 C12 C13 106.9(4) . . ?
C14 C12 C15 107.4(4) . . ?
C17 C16 C10 108.7(5) . . ?
C18 C16 C10 112.3(5) . . ?
C18 C16 C17 109.3(6) . . ?
C18 C16 C19 108.3(5) . . ?
C19 C16 C10 110.5(5) . . ?
C19 C16 C17 107.5(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Bi1 C1 H1 108.3 . . ?
C2 C1 Bi1 114.8(3) . . ?
C2 C1 C21 111.9(4) . . ?
C2 C1 H1 108.3 . . ?
C21 C1 Bi1 104.8(3) . . ?
C21 C1 H1 108.3 . . ?
C26 C25 C31 121.1(5) . . ?
C26 C25 C24 116.1(4) . . ?
C24 C25 C31 122.7(5) . . ?
O2 C7 C6 118.8(4) . . ?
O2 C7 C8 123.2(4) . . ?
C8 C7 C6 117.8(4) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C35 O3 C38 109.6(7) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C27 C28 109.8(5) . . ?
C23 C27 C29 111.4(5) . . ?
C28 C27 C29 106.5(5) . . ?
C30 C27 C23 110.8(5) . . ?
C30 C27 C28 111.1(5) . . ?
C30 C27 C29 107.1(5) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C35 C36 C37 103.5(7) . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C36 C37 C38 102.2(7) . . ?
H37A C37 H37B 109.2 . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
O3 C35 C36 105.1(7) . . ?
O3 C35 H35A 110.7 . . ?
O3 C35 H35B 110.7 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O3 C38 C37 105.9(7) . . ?
O3 C38 H38A 110.6 . . ?
O3 C38 H38B 110.6 . . ?
C37 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 I1 3.1972(4) . ?
Bi1 I1 3.3270(4) 2_766 ?
Bi1 O1 2.158(4) . ?
Bi1 O2 2.227(3) . ?
Bi1 C1 2.298(5) . ?
O1 C22 1.342(6) . ?
O2 C7 1.331(6) . ?
N2 C20 1.474(7) . ?
N2 C2 1.346(6) . ?
N2 C3 1.387(7) . ?
N1 C5 1.470(6) . ?
N1 C2 1.334(6) . ?
N1 C4 1.389(6) . ?
C22 C23 1.399(7) . ?
C22 C21 1.417(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.530(8) . ?
C26 H26 0.9500 . ?
C26 C21 1.367(7) . ?
C26 C25 1.390(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 C33 1.543(8) . ?
C31 C25 1.529(7) . ?
C31 C34 1.518(8) . ?
C6 C11 1.380(7) . ?
C6 C7 1.421(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.400(7) . ?
C23 C24 1.387(7) . ?
C23 C27 1.529(7) . ?
C8 C9 1.396(7) . ?
C8 C12 1.542(7) . ?
C8 C7 1.405(7) . ?
C2 C1 1.474(7) . ?
C21 C1 1.540(7) . ?
C10 C9 1.391(7) . ?
C10 C16 1.537(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.335(8) . ?
C9 H9 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.398(7) . ?
C3 H3 0.9500 . ?
C12 C13 1.537(8) . ?
C12 C15 1.538(8) . ?
C12 C14 1.532(7) . ?
C16 C17 1.532(9) . ?
C16 C18 1.529(8) . ?
C16 C19 1.531(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 H1 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O3 C35 1.417(10) . ?
O3 C38 1.431(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C27 C28 1.531(8) . ?
C27 C29 1.548(8) . ?
C27 C30 1.512(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.488(11) . ?
C36 C35 1.480(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.535(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 O1 C22 C23 171.1(4) . . . . ?
Bi1 O1 C22 C21 -11.1(6) . . . . ?
Bi1 O2 C7 C6 -65.0(7) . . . . ?
Bi1 O2 C7 C8 119.3(5) . . . . ?
O1 C22 C23 C24 177.5(5) . . . . ?
O1 C22 C23 C27 -2.8(8) . . . . ?
O1 C22 C21 C26 -177.1(4) . . . . ?
O1 C22 C21 C1 -0.5(7) . . . . ?
N2 C2 C1 Bi1 117.5(4) . . . . ?
N2 C2 C1 C21 -123.1(5) . . . . ?
N1 C5 C6 C11 112.9(5) . . . . ?
N1 C5 C6 C7 -67.8(6) . . . . ?
N1 C2 C1 Bi1 -66.4(6) . . . . ?
N1 C2 C1 C21 52.9(6) . . . . ?
N1 C4 C3 N2 0.8(5) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C22 C23 C27 C28 -61.6(7) . . . . ?
C22 C23 C27 C29 -179.4(5) . . . . ?
C22 C23 C27 C30 61.4(7) . . . . ?
C22 C21 C1 Bi1 10.3(5) . . . . ?
C22 C21 C1 C2 -114.7(5) . . . . ?
C5 N1 C2 N2 -177.8(4) . . . . ?
C5 N1 C2 C1 5.5(8) . . . . ?
C5 N1 C4 C3 177.7(4) . . . . ?
C5 C6 C11 C10 178.7(5) . . . . ?
C5 C6 C7 O2 7.9(7) . . . . ?
C5 C6 C7 C8 -176.1(4) . . . . ?
C32 C31 C25 C26 -64.8(6) . . . . ?
C32 C31 C25 C24 113.2(6) . . . . ?
C26 C21 C1 Bi1 -173.1(4) . . . . ?
C26 C21 C1 C2 61.9(6) . . . . ?
C20 N2 C2 N1 -178.1(4) . . . . ?
C20 N2 C2 C1 -1.4(8) . . . . ?
C20 N2 C3 C4 177.6(5) . . . . ?
C6 C11 C10 C9 -2.0(8) . . . . ?
C6 C11 C10 C16 176.7(5) . . . . ?
C11 C6 C7 O2 -172.8(5) . . . . ?
C11 C6 C7 C8 3.1(7) . . . . ?
C11 C10 C9 C8 2.0(8) . . . . ?
C11 C10 C16 C17 -70.9(7) . . . . ?
C11 C10 C16 C18 168.0(6) . . . . ?
C11 C10 C16 C19 46.9(7) . . . . ?
C23 C22 C21 C26 0.9(7) . . . . ?
C23 C22 C21 C1 177.4(4) . . . . ?
C23 C24 C25 C26 0.5(8) . . . . ?
C23 C24 C25 C31 -177.6(5) . . . . ?
C2 N2 C3 C4 -0.4(6) . . . . ?
C2 N1 C5 C6 113.6(5) . . . . ?
C2 N1 C4 C3 -1.0(5) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C21 C22 C23 C27 179.4(5) . . . . ?
C21 C26 C25 C31 178.1(5) . . . . ?
C21 C26 C25 C24 0.0(7) . . . . ?
C33 C31 C25 C26 54.2(6) . . . . ?
C33 C31 C25 C24 -127.9(5) . . . . ?
C4 N1 C5 C6 -64.8(6) . . . . ?
C4 N1 C2 N2 0.8(5) . . . . ?
C4 N1 C2 C1 -175.9(5) . . . . ?
C9 C8 C12 C13 -118.8(5) . . . . ?
C9 C8 C12 C15 120.0(5) . . . . ?
C9 C8 C12 C14 0.9(7) . . . . ?
C9 C8 C7 O2 172.7(5) . . . . ?
C9 C8 C7 C6 -3.1(7) . . . . ?
C9 C10 C16 C17 107.6(6) . . . . ?
C9 C10 C16 C18 -13.5(8) . . . . ?
C9 C10 C16 C19 -134.5(6) . . . . ?
C24 C23 C27 C28 118.1(6) . . . . ?
C24 C23 C27 C29 0.4(8) . . . . ?
C24 C23 C27 C30 -118.8(6) . . . . ?
C3 N2 C2 N1 -0.2(5) . . . . ?
C3 N2 C2 C1 176.5(4) . . . . ?
C12 C8 C9 C10 -178.7(5) . . . . ?
C12 C8 C7 O2 -8.0(7) . . . . ?
C12 C8 C7 C6 176.2(4) . . . . ?
C16 C10 C9 C8 -176.6(5) . . . . ?
C25 C26 C21 C22 -0.7(7) . . . . ?
C25 C26 C21 C1 -177.2(4) . . . . ?
C7 C6 C11 C10 -0.6(8) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C7 C8 C12 C13 61.9(6) . . . . ?
C7 C8 C12 C15 -59.3(6) . . . . ?
C7 C8 C12 C14 -178.4(5) . . . . ?
C34 C31 C25 C26 173.5(5) . . . . ?
C34 C31 C25 C24 -8.5(7) . . . . ?
C27 C23 C24 C25 179.9(5) . . . . ?
C36 C37 C38 O3 21.2(10) . . . . ?
C37 C36 C35 O3 36.4(9) . . . . ?
C35 O3 C38 C37 1.0(11) . . . . ?
C35 C36 C37 C38 -34.5(9) . . . . ?
C38 O3 C35 C36 -23.3(10) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 251.8 33.3 '0.8 THF'
2 0.500 0.000 0.000 227.6 49.3 '1.2 THF'
