#------------------------------------------------------------------------------
#$Date: 2022-08-24 01:33:25 +0300 (Wed, 24 Aug 2022) $
#$Revision: 277360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/53/7245369.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_7245369
loop_
_publ_author_name
'Peloquin, Andrew J.'
'McMillen, Colin'
'Pennington, William'
_publ_section_title
;
 Isolation of unique heterocycles formed from pyridine-thiocarboxamides as
 diiodine, iodide, or polyiodide salts
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00904H
_journal_year                    2022
_chemical_formula_moiety
'2(Bi6 I22), 4.5(I2), 3(C18 H15 N6), 3(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C60 H58 Bi12 I53 N21 O2'
_chemical_formula_weight         10338.73
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.184(2)
_cell_angle_beta                 93.977(2)
_cell_angle_gamma                106.355(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3588(6)
_cell_length_b                   11.5129(6)
_cell_length_c                   34.8748(17)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.35
_cell_volume                     4357.7(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            86802
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'Incoatec I\mS'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.491
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_correction_T_min  0.0048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Bruker AXS Inc., 2017)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4386
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.274
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.208(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1349
_refine_ls_number_reflns         34387
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0610
_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)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                27768
_reflns_number_total             34387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00904h2.cif
_cod_data_source_block           mo_d8_4601_21sep20_ajp3_0m_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245369
_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_max   0.537
_shelx_estimated_absorpt_t_min   0.311
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.792(6)
 0.208(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O1-H1O1 = O1-H2O1
 0.84 with sigma of 0.01
 O2-H1O2 = O2-H2O2
 0.84 with sigma of 0.01
 H1O1-H2O1
 1.33 with sigma of 0.02
 H1O2-H2O2
 1.33 with sigma of 0.02
 H1O2-N12 \\sim H1O2-N13
 with sigma of 0.02
 H2O2-N12 \\sim H2O2-N13
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N18 \\sim C43 \\sim C45: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
N21 \\sim C59 \\sim C60: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
N19 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C57 \\sim C58: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
N20 \\sim C55 \\sim C56: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 N4(HN4), N5(HN5), N6(HN6), C3(H3), C4(H4A), C5(H5A), C6(H6A), C8(H8), C9(H9),
 C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18), N11(HN11),
 N12(HN12), N13(HN13), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
 C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), N18(HN8),
  N19(HN19), N20(HN20), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49),
 C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C60(H60A,H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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 0.19987(10) 0.39445(10) 0.64875(3) 0.0383(3) Uani 1 1 d . . . . .
Bi2 Bi 0.20273(10) 0.27516(10) 0.77367(3) 0.0352(3) Uani 1 1 d . . . . .
Bi3 Bi 0.15535(10) 0.16436(10) 0.89997(3) 0.0329(2) Uani 1 1 d . . . . .
Bi4 Bi -0.21642(9) -0.11086(9) 0.92960(3) 0.0318(2) Uani 1 1 d . . . . .
Bi5 Bi -0.19201(10) 0.01560(9) 0.80365(3) 0.0319(2) Uani 1 1 d . . . . .
Bi6 Bi -0.17437(10) 0.13055(10) 0.68176(3) 0.0366(3) Uani 1 1 d . . . . .
I1 I 0.35603(19) 0.3342(2) 0.59097(6) 0.0464(5) Uani 1 1 d . . . . .
I2 I 0.0462(2) 0.4933(2) 0.59765(8) 0.0605(6) Uani 1 1 d . . . . .
I3 I 0.3795(2) 0.6202(2) 0.67291(8) 0.0515(5) Uani 1 1 d . . . . .
I4 I 0.03321(18) 0.39560(18) 0.72057(6) 0.0377(4) Uani 1 1 d . . . . .
I5 I 0.35079(19) 0.2458(2) 0.70887(6) 0.0442(5) Uani 1 1 d . . . . .
I6 I 0.3729(2) 0.50007(19) 0.80223(7) 0.0490(5) Uani 1 1 d . . . . .
I7 I 0.31914(17) 0.12824(17) 0.82595(6) 0.0357(4) Uani 1 1 d . . . . .
I8 I 0.00753(17) 0.28463(16) 0.83582(6) 0.0337(4) Uani 1 1 d . . . . .
I9 I 0.31048(18) 0.40391(18) 0.92532(6) 0.0397(4) Uani 1 1 d . . . . .
I10 I -0.02257(17) 0.16693(17) 0.95681(6) 0.0373(4) Uani 1 1 d . . . . .
I11 I 0.29359(18) 0.03760(18) 0.94780(6) 0.0394(4) Uani 1 1 d . . . . .
I12 I -0.37550(18) -0.05726(18) 0.98447(6) 0.0389(4) Uani 1 1 d . . . . .
I13 I -0.06187(18) -0.22688(18) 0.97630(6) 0.0407(5) Uani 1 1 d . . . . .
I14 I -0.37696(18) -0.33717(17) 0.89704(6) 0.0379(4) Uani 1 1 d . . . . .
I15 I -0.33917(17) 0.04528(17) 0.86934(6) 0.0345(4) Uani 1 1 d . . . . .
I16 I -0.02716(17) -0.09898(16) 0.85932(6) 0.0331(4) Uani 1 1 d . . . . .
I17 I -0.35767(19) -0.21594(18) 0.77827(6) 0.0400(5) Uani 1 1 d . . . . .
I18 I -0.00764(17) 0.00717(17) 0.74076(6) 0.0342(4) Uani 1 1 d . . . . .
I19 I -0.32551(18) 0.16018(17) 0.75601(6) 0.0380(4) Uani 1 1 d . . . . .
I20 I -0.3362(2) -0.10499(19) 0.65729(6) 0.0459(5) Uani 1 1 d . . . . .
I21 I 0.00550(18) 0.11355(19) 0.62554(6) 0.0425(5) Uani 1 1 d . . . . .
I22 I -0.3147(2) 0.2632(2) 0.63785(7) 0.0537(5) Uani 1 1 d . . . . .
Bi7 Bi -0.03105(10) 0.14772(10) 0.34994(3) 0.0383(3) Uani 1 1 d . . . . .
Bi8 Bi 0.41962(9) 0.64003(9) 0.06975(3) 0.0322(2) Uani 1 1 d . . . . .
Bi9 Bi 0.04537(10) 0.36502(9) 0.09831(3) 0.0324(2) Uani 1 1 d . . . . .
Bi10 Bi -0.00425(10) 0.25503(10) 0.22364(3) 0.0333(2) Uani 1 1 d . . . . .
Bi11 Bi 0.38683(10) 0.51992(9) 0.19563(3) 0.0319(2) Uani 1 1 d . . . . .
Bi12 Bi 0.35281(10) 0.40962(10) 0.31767(3) 0.0372(3) Uani 1 1 d . . . . .
I32 I -0.1952(2) -0.0802(2) 0.31949(7) 0.0498(5) Uani 1 1 d . . . . .
I33 I 0.1169(2) 0.0536(2) 0.40474(7) 0.0570(6) Uani 1 1 d . . . . .
I34 I -0.2003(2) 0.1916(2) 0.40233(7) 0.0575(6) Uani 1 1 d . . . . .
I35 I 0.15738(17) 0.14237(17) 0.27999(6) 0.0369(4) Uani 1 1 d . . . . .
I36 I -0.16518(18) 0.29059(18) 0.28428(6) 0.0387(4) Uani 1 1 d . . . . .
I37 I -0.1732(2) 0.03009(19) 0.19439(7) 0.0458(5) Uani 1 1 d . . . . .
I38 I 0.19349(17) 0.24656(17) 0.16324(5) 0.0335(4) Uani 1 1 d . . . . .
I39 I -0.11763(17) 0.40435(17) 0.17085(6) 0.0363(4) Uani 1 1 d . . . . .
I40 I -0.09359(18) 0.49210(18) 0.05115(6) 0.0385(4) Uani 1 1 d . . . . .
I41 I 0.22618(17) 0.36206(18) 0.04185(6) 0.0378(4) Uani 1 1 d . . . . .
I42 I -0.10996(18) 0.12614(17) 0.07280(6) 0.0392(4) Uani 1 1 d . . . . .
I43 I 0.58048(18) 0.86685(17) 0.10208(6) 0.0378(4) Uani 1 1 d . . . . .
I44 I 0.57928(18) 0.58585(18) 0.01535(6) 0.0393(4) Uani 1 1 d . . . . .
I45 I 0.26520(18) 0.75628(19) 0.02361(6) 0.0414(5) Uani 1 1 d . . . . .
I46 I 0.53909(18) 0.48423(17) 0.13211(6) 0.0355(4) Uani 1 1 d . . . . .
I47 I 0.22586(17) 0.62960(17) 0.13857(6) 0.0334(4) Uani 1 1 d . . . . .
I48 I 0.54621(19) 0.75534(18) 0.21958(6) 0.0401(5) Uani 1 1 d . . . . .
I49 I 0.51434(18) 0.37704(18) 0.24663(6) 0.0394(5) Uani 1 1 d . . . . .
I50 I 0.19497(17) 0.52913(17) 0.25621(6) 0.0347(4) Uani 1 1 d . . . . .
I51 I 0.51864(19) 0.64753(19) 0.33579(6) 0.0437(5) Uani 1 1 d . . . . .
I52 I 0.17005(18) 0.43542(18) 0.37281(6) 0.0414(5) Uani 1 1 d . . . . .
I53 I 0.4837(2) 0.2843(2) 0.36883(7) 0.0534(6) Uani 1 1 d . . . . .
I23 I 0.8247(2) 0.71262(19) 0.56236(7) 0.0553(5) Uani 1 1 d . . . . .
I24 I 0.60738(18) 0.55519(18) 0.57847(6) 0.0474(4) Uani 1 1 d . . . . .
I25 I 1.1922(2) 1.0636(2) 0.53438(7) 0.0584(5) Uani 1 1 d . . . . .
I26 I 1.08793(19) 0.8293(2) 0.50408(6) 0.0540(5) Uani 1 1 d . . . . .
I27 I 0.9888(2) 0.5518(2) 0.46909(7) 0.0555(5) Uani 1 1 d . . . . .
I28 I 0.74918(19) 0.39598(18) 0.48817(6) 0.0488(4) Uani 1 1 d . . . . .
I29 I 0.5208(2) 0.2264(2) 0.50518(7) 0.0566(5) Uani 1 1 d . . . . .
I30 I 0.41968(19) -0.02240(19) 0.45094(6) 0.0506(5) Uani 1 1 d . . . . .
I31 I 0.3071(2) -0.2446(2) 0.41313(6) 0.0534(5) Uani 1 1 d . . . . .
N1 N 0.979(2) 0.618(2) 0.8102(8) 0.042(6) Uani 1 1 d . . . . .
N2 N 0.943(2) 0.549(2) 0.8734(8) 0.045(6) Uani 1 1 d . . . . .
N3 N 0.782(2) 0.485(2) 0.8226(8) 0.040(6) Uani 1 1 d . . . . .
N4 N 1.181(2) 0.669(2) 0.8979(7) 0.041(6) Uani 1 1 d . . . . .
HN4 H 1.129496 0.620520 0.912278 0.049 Uiso 1 1 calc R U . . .
N5 N 0.894(2) 0.636(2) 0.7381(7) 0.039(5) Uani 1 1 d . . . . .
HN5 H 0.969832 0.671203 0.747530 0.046 Uiso 1 1 calc R U . . .
N6 N 0.807(2) 0.416(2) 0.9227(7) 0.034(5) Uani 1 1 d . . . . .
HN6 H 0.885034 0.457900 0.927943 0.041 Uiso 1 1 calc R U . . .
C1 C 1.013(3) 0.609(3) 0.8475(9) 0.041(7) Uani 1 1 d . . . . .
C2 C 1.142(3) 0.677(3) 0.8598(10) 0.046(8) Uani 1 1 d . . . . .
C3 C 1.291(3) 0.730(3) 0.9135(10) 0.049(8) Uani 1 1 d . . . . .
H3 H 1.312430 0.725598 0.940094 0.059 Uiso 1 1 calc R U . . .
C4 C 1.373(2) 0.797(3) 0.8913(9) 0.041(7) Uani 1 1 d . . . . .
H4A H 1.453063 0.837277 0.902517 0.049 Uiso 1 1 calc R U . . .
C5 C 1.345(3) 0.811(3) 0.8531(9) 0.042(7) Uani 1 1 d . . . . .
H5A H 1.402219 0.860682 0.837789 0.051 Uiso 1 1 calc R U . . .
C6 C 1.221(3) 0.744(3) 0.8379(10) 0.042(7) Uani 1 1 d . . . . .
H6A H 1.196705 0.748203 0.811449 0.050 Uiso 1 1 calc R U . . .
C7 C 0.863(3) 0.555(3) 0.8011(8) 0.039(7) Uani 1 1 d . . . . .
C8 C 0.856(4) 0.653(5) 0.7025(13) 0.087(15) Uani 1 1 d . . . . .
H8 H 0.911031 0.710799 0.688741 0.105 Uiso 1 1 calc R U . . .
C9 C 0.748(3) 0.596(3) 0.6847(9) 0.049(8) Uani 1 1 d . . . . .
H9 H 0.728374 0.607137 0.658439 0.059 Uiso 1 1 calc R U . . .
C10 C 0.656(3) 0.510(3) 0.7079(9) 0.048(8) Uani 1 1 d . . . . .
H10 H 0.574274 0.467529 0.697823 0.058 Uiso 1 1 calc R U . . .
C11 C 0.699(3) 0.501(3) 0.7432(9) 0.039(7) Uani 1 1 d . . . . .
H11 H 0.646909 0.446892 0.758907 0.046 Uiso 1 1 calc R U . . .
C12 C 0.815(3) 0.564(2) 0.7592(9) 0.039(7) Uani 1 1 d . . . . .
C13 C 0.830(2) 0.490(2) 0.8598(8) 0.035(6) Uani 1 1 d . . . . .
C14 C 0.755(3) 0.417(2) 0.8866(10) 0.041(7) Uani 1 1 d . . . . .
C15 C 0.751(3) 0.358(3) 0.9493(10) 0.054(9) Uani 1 1 d . . . . .
H15 H 0.793787 0.362013 0.973929 0.065 Uiso 1 1 calc R U . . .
C16 C 0.627(2) 0.287(3) 0.9434(10) 0.042(7) Uani 1 1 d . . . . .
H16 H 0.585006 0.240997 0.962981 0.050 Uiso 1 1 calc R U . . .
C17 C 0.570(3) 0.289(3) 0.9069(9) 0.045(7) Uani 1 1 d . . . . .
H17 H 0.485536 0.247134 0.901678 0.054 Uiso 1 1 calc R U . . .
C18 C 0.631(2) 0.348(2) 0.8789(9) 0.038(6) Uani 1 1 d . . . . .
H18 H 0.591483 0.344324 0.853778 0.045 Uiso 1 1 calc R U . . .
N7 N 0.145(3) 0.767(3) 0.7384(10) 0.067(9) Uani 1 1 d . . . . .
C19 C 0.245(3) 0.828(3) 0.7357(8) 0.043(7) Uani 1 1 d . . . . .
C20 C 0.367(4) 0.908(3) 0.7337(12) 0.070(11) Uani 1 1 d . . . . .
H20A H 0.415347 0.866795 0.718805 0.105 Uiso 1 1 calc R U . . .
H20B H 0.407451 0.930065 0.759833 0.105 Uiso 1 1 calc R U . . .
H20C H 0.361973 0.981290 0.721248 0.105 Uiso 1 1 calc R U . . .
N8 N 0.417(2) 0.040(2) 0.1796(7) 0.040(6) Uani 1 1 d . . . . .
N9 N 0.2217(19) -0.078(2) 0.1930(7) 0.036(5) Uani 1 1 d . . . . .
N10 N 0.254(2) -0.022(2) 0.1299(7) 0.040(6) Uani 1 1 d . . . . .
N11 N 0.305(2) -0.097(2) 0.2673(7) 0.040(6) Uani 1 1 d . . . . .
HN11 H 0.231398 -0.140258 0.257186 0.048 Uiso 1 1 calc R U . . .
N12 N 0.391(2) 0.109(2) 0.0799(7) 0.038(6) Uani 1 1 d D . . . .
HN12 H 0.312520 0.069087 0.075575 0.046 Uiso 1 1 calc R U . . .
N13 N 0.024(2) -0.137(2) 0.1051(7) 0.038(6) Uani 1 1 d D . . . .
HN13 H 0.078574 -0.093263 0.090588 0.046 Uiso 1 1 calc R U . . .
C21 C 0.339(2) -0.020(2) 0.2039(10) 0.041(7) Uani 1 1 d . . . . .
C22 C 0.382(3) -0.020(3) 0.2436(10) 0.045(8) Uani 1 1 d . . . . .
C23 C 0.334(3) -0.109(2) 0.3033(9) 0.037(7) Uani 1 1 d . . . . .
H23 H 0.278086 -0.162508 0.318173 0.045 Uiso 1 1 calc R U . . .
C24 C 0.453(3) -0.040(3) 0.3204(10) 0.047(8) Uani 1 1 d . . . . .
H24 H 0.478018 -0.047581 0.346516 0.056 Uiso 1 1 calc R U . . .
C25 C 0.527(2) 0.034(2) 0.2995(9) 0.039(7) Uani 1 1 d . . . . .
H25 H 0.603907 0.082175 0.311267 0.046 Uiso 1 1 calc R U . . .
C26 C 0.498(3) 0.047(2) 0.2594(9) 0.042(7) Uani 1 1 d . . . . .
H26 H 0.555270 0.098459 0.244482 0.051 Uiso 1 1 calc R U . . .
C27 C 0.371(2) 0.039(2) 0.1437(9) 0.035(6) Uani 1 1 d . . . . .
C28 C 0.450(2) 0.112(3) 0.1143(9) 0.041(7) Uani 1 1 d . . . . .
C29 C 0.456(3) 0.169(3) 0.0508(9) 0.051(9) Uani 1 1 d . . . . .
H29 H 0.415464 0.165392 0.025790 0.061 Uiso 1 1 calc R U . . .
C30 C 0.574(3) 0.232(3) 0.0576(10) 0.055(10) Uani 1 1 d . . . . .
H30 H 0.617369 0.272227 0.037452 0.067 Uiso 1 1 calc R U . . .
C31 C 0.633(2) 0.238(3) 0.0942(9) 0.047(8) Uani 1 1 d . . . . .
H31 H 0.715542 0.286105 0.099759 0.056 Uiso 1 1 calc R U . . .
C32 C 0.566(3) 0.171(3) 0.1233(8) 0.040(6) Uani 1 1 d . . . . .
H32 H 0.604041 0.170185 0.148381 0.048 Uiso 1 1 calc R U . . .
C33 C 0.188(2) -0.082(2) 0.1572(10) 0.043(8) Uani 1 1 d . . . . .
C34 C 0.060(3) -0.142(3) 0.1410(9) 0.040(7) Uani 1 1 d . . . . .
C35 C -0.087(3) -0.193(3) 0.0885(11) 0.052(8) Uani 1 1 d . . . . .
H35 H -0.108624 -0.180505 0.062394 0.062 Uiso 1 1 calc R U . . .
C36 C -0.173(3) -0.270(3) 0.1103(11) 0.050(9) Uani 1 1 d . . . . .
H36 H -0.251393 -0.314948 0.098511 0.060 Uiso 1 1 calc R U . . .
C37 C -0.143(3) -0.280(3) 0.1495(9) 0.041(7) Uani 1 1 d . . . . .
H37 H -0.200895 -0.330774 0.164466 0.049 Uiso 1 1 calc R U . . .
C38 C -0.027(3) -0.214(3) 0.1663(10) 0.049(8) Uani 1 1 d . . . . .
H38 H -0.005214 -0.216465 0.192994 0.059 Uiso 1 1 calc R U . . .
N14 N 1.050(2) 0.774(2) 0.2672(9) 0.048(7) Uani 1 1 d . . . . .
C39 C 0.957(4) 0.719(3) 0.2640(9) 0.053(9) Uani 1 1 d . . . . .
C40 C 0.827(2) 0.634(3) 0.2592(9) 0.041(7) Uani 1 1 d . . . . .
H40A H 0.775858 0.667913 0.241686 0.062 Uiso 1 1 calc R U . . .
H40B H 0.792933 0.624871 0.284290 0.062 Uiso 1 1 calc R U . . .
H40C H 0.828967 0.554810 0.248444 0.062 Uiso 1 1 calc R U . . .
N15 N 0.589(3) 0.759(3) 0.4905(8) 0.059(8) Uani 1 1 d . . . . .
N16 N 0.756(3) 0.805(3) 0.4510(10) 0.070(9) Uani 1 1 d . . . . .
N17 N 0.618(3) 0.616(3) 0.4412(9) 0.069(8) Uani 1 1 d . . . . .
N18 N 0.674(3) 0.965(3) 0.5293(10) 0.074(8) Uani 1 1 d . U . . .
HN8 H 0.606573 0.907540 0.533450 0.089 Uiso 1 1 calc R U . . .
N19 N 0.381(3) 0.604(3) 0.5046(10) 0.067(8) Uani 1 1 d . U . . .
HN19 H 0.410470 0.676708 0.515845 0.081 Uiso 1 1 calc R U . . .
N20 N 0.762(3) 0.549(3) 0.3885(9) 0.070(8) Uani 1 1 d . U . . .
HN20 H 0.700218 0.494484 0.397306 0.084 Uiso 1 1 calc R U . . .
C41 C 0.694(3) 0.831(2) 0.4800(10) 0.059(9) Uani 1 1 d . . . . .
C42 C 0.742(3) 0.944(4) 0.4991(12) 0.069(11) Uani 1 1 d . . . . .
C43 C 0.708(4) 1.076(3) 0.5542(12) 0.074(9) Uani 1 1 d . U . . .
H43 H 0.659658 1.087564 0.574440 0.089 Uiso 1 1 calc R U . . .
C44 C 0.803(4) 1.153(4) 0.5475(12) 0.081(13) Uani 1 1 d . . . . .
H44 H 0.826222 1.224995 0.563939 0.097 Uiso 1 1 calc R U . . .
C45 C 0.884(3) 1.147(3) 0.5172(11) 0.058(9) Uani 1 1 d . . . . .
H45 H 0.956371 1.210809 0.513755 0.069 Uiso 1 1 calc R U . . .
C46 C 0.845(3) 1.036(4) 0.4929(11) 0.066(9) Uani 1 1 d . . . . .
H46 H 0.891682 1.026164 0.472122 0.079 Uiso 1 1 calc R U . . .
C47 C 0.551(3) 0.646(3) 0.4674(8) 0.051(8) Uani 1 1 d . . . . .
C48 C 0.443(3) 0.567(2) 0.4766(11) 0.059(10) Uani 1 1 d . . . . .
C49 C 0.281(4) 0.534(4) 0.5147(13) 0.087(10) Uani 1 1 d . U . . .
H49 H 0.237313 0.567363 0.532417 0.104 Uiso 1 1 calc R U . . .
C50 C 0.238(5) 0.430(4) 0.5034(14) 0.093(11) Uani 1 1 d . U . . .
H50 H 0.170574 0.380769 0.515633 0.111 Uiso 1 1 calc R U . . .
C51 C 0.282(4) 0.379(4) 0.4735(13) 0.083(11) Uani 1 1 d . U . . .
H51 H 0.241333 0.299361 0.462548 0.100 Uiso 1 1 calc R U . . .
C52 C 0.401(4) 0.456(3) 0.4588(12) 0.079(11) Uani 1 1 d . U . . .
H52 H 0.441413 0.427931 0.438930 0.095 Uiso 1 1 calc R U . . .
C53 C 0.717(3) 0.693(3) 0.4346(8) 0.038(6) Uani 1 1 d . . . . .
C54 C 0.790(2) 0.667(2) 0.4060(8) 0.037(6) Uani 1 1 d . . . . .
C55 C 0.813(4) 0.511(3) 0.3627(9) 0.058(7) Uani 1 1 d . U . . .
H55 H 0.777216 0.432105 0.350504 0.070 Uiso 1 1 calc R U . . .
C56 C 0.921(4) 0.583(3) 0.3520(10) 0.068(8) Uani 1 1 d . U . . .
H56 H 0.966125 0.552393 0.333967 0.081 Uiso 1 1 calc R U . . .
C57 C 0.964(4) 0.699(4) 0.3673(12) 0.074(10) Uani 1 1 d . U . . .
H57 H 1.038527 0.750086 0.359418 0.089 Uiso 1 1 calc R U . . .
C58 C 0.899(3) 0.744(3) 0.3954(11) 0.064(8) Uani 1 1 d . U . . .
H58 H 0.929662 0.824790 0.406445 0.077 Uiso 1 1 calc R U . . .
N21 N 0.430(3) 0.837(3) 0.5594(11) 0.076(10) Uani 1 1 d . U . . .
C59 C 0.368(5) 0.870(4) 0.5835(15) 0.093(14) Uani 1 1 d . U . . .
C60 C 0.285(6) 0.867(6) 0.6128(16) 0.14(2) Uani 1 1 d . U . . .
H60A H 0.317715 0.839656 0.636470 0.211 Uiso 1 1 calc R U . . .
H60B H 0.204536 0.810400 0.604175 0.211 Uiso 1 1 calc R U . . .
H60C H 0.276024 0.948092 0.617753 0.211 Uiso 1 1 calc R U . . .
O1 O 1.0584(17) 0.516(2) 0.9547(6) 0.044(5) Uani 1 1 d D . . . .
H1O1 H 1.07(3) 0.579(12) 0.969(5) 0.052 Uiso 1 1 d D U . . .
H2O1 H 1.08(2) 0.467(16) 0.968(6) 0.052 Uiso 1 1 d D U . . .
O2 O 0.148(2) 0.0103(18) 0.0468(6) 0.052(6) Uani 1 1 d D . . . .
H1O2 H 0.125(9) 0.068(4) 0.056(6) 0.062 Uiso 1 1 d D U . . .
H2O2 H 0.122(8) 0.000(17) 0.0235(10) 0.062 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 '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'
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 I4 165.35(7) . . ?
I1 Bi1 I5 83.77(6) . . ?
I1 Bi1 I21 86.22(6) . . ?
I2 Bi1 I1 97.98(8) . . ?
I2 Bi1 I4 93.49(7) . . ?
I2 Bi1 I5 172.82(8) . . ?
I2 Bi1 I21 88.96(7) . . ?
I3 Bi1 I1 92.54(7) . . ?
I3 Bi1 I2 96.84(8) . . ?
I3 Bi1 I4 95.13(7) . . ?
I3 Bi1 I5 90.02(7) . . ?
I3 Bi1 I21 174.18(7) . . ?
I4 Bi1 I5 83.77(5) . . ?
I4 Bi1 I21 84.89(6) . . ?
I21 Bi1 I5 84.20(6) . . ?
I4 Bi2 I8 83.17(5) . . ?
I4 Bi2 I18 84.29(6) . . ?
I5 Bi2 I4 92.12(6) . . ?
I5 Bi2 I7 93.36(6) . . ?
I5 Bi2 I8 171.59(7) . . ?
I5 Bi2 I18 88.13(6) . . ?
I6 Bi2 I4 95.11(7) . . ?
I6 Bi2 I5 93.35(7) . . ?
I6 Bi2 I7 93.36(7) . . ?
I6 Bi2 I8 94.00(7) . . ?
I6 Bi2 I18 178.42(7) . . ?
I7 Bi2 I4 169.63(7) . . ?
I7 Bi2 I8 90.28(6) . . ?
I7 Bi2 I18 87.09(6) . . ?
I8 Bi2 I18 84.48(5) . . ?
I8 Bi3 I7 83.54(5) . . ?
I8 Bi3 I16 83.95(5) . . ?
I9 Bi3 I7 95.33(6) . . ?
I9 Bi3 I8 89.62(6) . . ?
I9 Bi3 I10 93.38(6) . . ?
I9 Bi3 I11 94.80(7) . . ?
I9 Bi3 I16 172.57(7) . . ?
I10 Bi3 I7 170.31(7) . . ?
I10 Bi3 I8 92.29(6) . . ?
I10 Bi3 I16 90.59(6) . . ?
I11 Bi3 I7 89.30(6) . . ?
I11 Bi3 I8 171.91(7) . . ?
I11 Bi3 I10 94.21(7) . . ?
I11 Bi3 I16 91.17(6) . . ?
I16 Bi3 I7 80.29(5) . . ?
I12 Bi4 I10 86.32(6) . . ?
I12 Bi4 I13 102.51(7) . . ?
I12 Bi4 I15 86.36(6) . . ?
I12 Bi4 I16 164.91(6) . . ?
I13 Bi4 I10 90.74(6) . . ?
I13 Bi4 I15 168.63(7) . . ?
I13 Bi4 I16 88.47(6) . . ?
I14 Bi4 I10 172.95(7) . . ?
I14 Bi4 I12 98.19(7) . . ?
I14 Bi4 I13 93.55(7) . . ?
I14 Bi4 I15 92.19(6) . . ?
I14 Bi4 I16 91.34(6) . . ?
I15 Bi4 I10 82.65(6) . . ?
I15 Bi4 I16 81.58(5) . . ?
I16 Bi4 I10 83.17(5) . . ?
I15 Bi5 I8 86.80(6) . . ?
I15 Bi5 I16 89.50(6) . . ?
I15 Bi5 I18 172.62(7) . . ?
I15 Bi5 I19 89.04(6) . . ?
I16 Bi5 I8 85.08(6) . . ?
I17 Bi5 I8 178.18(7) . . ?
I17 Bi5 I15 92.85(6) . . ?
I17 Bi5 I16 93.14(6) . . ?
I17 Bi5 I18 93.84(6) . . ?
I17 Bi5 I19 95.26(7) . . ?
I18 Bi5 I8 86.42(6) . . ?
I18 Bi5 I16 87.02(5) . . ?
I19 Bi5 I8 86.52(6) . . ?
I19 Bi5 I16 171.54(7) . . ?
I19 Bi5 I18 93.45(6) . . ?
I19 Bi6 I18 86.07(5) . . ?
I20 Bi6 I18 90.80(6) . . ?
I20 Bi6 I19 93.70(6) . . ?
I20 Bi6 I21 92.90(7) . . ?
I20 Bi6 I22 95.02(7) . . ?
I21 Bi6 I18 84.70(6) . . ?
I21 Bi6 I19 168.72(7) . . ?
I22 Bi6 I18 172.64(8) . . ?
I22 Bi6 I19 89.06(7) . . ?
I22 Bi6 I21 99.46(7) . . ?
Bi2 I4 Bi1 91.48(6) . . ?
Bi2 I5 Bi1 92.25(6) . . ?
Bi2 I7 Bi3 93.60(6) . . ?
Bi2 I8 Bi3 91.39(5) . . ?
Bi2 I8 Bi5 94.32(6) . . ?
Bi3 I8 Bi5 93.93(5) . . ?
Bi3 I10 Bi4 96.26(6) . . ?
Bi5 I15 Bi4 96.05(5) . . ?
Bi3 I16 Bi4 89.48(5) . . ?
Bi5 I16 Bi3 96.41(5) . . ?
Bi5 I16 Bi4 91.57(5) . . ?
Bi5 I18 Bi2 94.73(6) . . ?
Bi5 I18 Bi6 88.04(5) . . ?
Bi6 I18 Bi2 95.77(5) . . ?
Bi5 I19 Bi6 91.45(6) . . ?
Bi6 I21 Bi1 95.62(7) . . ?
I32 Bi7 I33 97.80(7) . . ?
I32 Bi7 I34 93.75(8) . . ?
I32 Bi7 I35 90.55(7) . . ?
I32 Bi7 I36 89.28(7) . . ?
I33 Bi7 I35 92.42(7) . . ?
I33 Bi7 I36 171.50(7) . . ?
I34 Bi7 I33 97.13(8) . . ?
I34 Bi7 I35 168.89(7) . . ?
I34 Bi7 I36 87.04(6) . . ?
I35 Bi7 I36 82.77(5) . . ?
I43 Bi8 I41 173.53(7) . . ?
I43 Bi8 I44 98.02(7) . . ?
I43 Bi8 I45 93.28(7) . . ?
I43 Bi8 I46 92.09(6) . . ?
I43 Bi8 I47 91.87(6) . . ?
I44 Bi8 I41 85.99(6) . . ?
I44 Bi8 I45 103.20(7) . . ?
I44 Bi8 I46 87.39(6) . . ?
I44 Bi8 I47 165.33(6) . . ?
I45 Bi8 I41 90.73(6) . . ?
I45 Bi8 I46 167.32(7) . . ?
I45 Bi8 I47 86.93(6) . . ?
I46 Bi8 I41 82.98(6) . . ?
I46 Bi8 I47 81.41(5) . . ?
I47 Bi8 I41 83.27(5) . . ?
I38 Bi9 I39 83.92(5) . . ?
I38 Bi9 I47 84.04(5) . . ?
I39 Bi9 I47 79.84(5) . . ?
I40 Bi9 I38 170.90(7) . . ?
I40 Bi9 I39 87.98(6) . . ?
I40 Bi9 I41 95.28(6) . . ?
I40 Bi9 I47 90.47(6) . . ?
I41 Bi9 I38 92.03(6) . . ?
I41 Bi9 I39 169.86(7) . . ?
I41 Bi9 I47 90.52(6) . . ?
I42 Bi9 I38 90.21(6) . . ?
I42 Bi9 I39 95.75(6) . . ?
I42 Bi9 I40 94.73(7) . . ?
I42 Bi9 I41 93.55(6) . . ?
I42 Bi9 I47 173.08(6) . . ?
I35 Bi10 I38 85.19(5) . . ?
I35 Bi10 I50 85.46(6) . . ?
I36 Bi10 I35 93.40(6) . . ?
I36 Bi10 I38 172.86(7) . . ?
I36 Bi10 I39 89.73(6) . . ?
I36 Bi10 I50 87.41(6) . . ?
I37 Bi10 I35 96.35(7) . . ?
I37 Bi10 I36 93.00(7) . . ?
I37 Bi10 I38 94.12(6) . . ?
I37 Bi10 I39 93.73(7) . . ?
I37 Bi10 I50 178.12(7) . . ?
I38 Bi10 I50 85.50(5) . . ?
I39 Bi10 I35 169.27(7) . . ?
I39 Bi10 I38 90.44(6) . . ?
I39 Bi10 I50 84.43(6) . . ?
I46 Bi11 I38 85.52(6) . . ?
I46 Bi11 I47 90.40(6) . . ?
I46 Bi11 I49 89.32(6) . . ?
I46 Bi11 I50 171.84(7) . . ?
I47 Bi11 I38 85.59(6) . . ?
I47 Bi11 I50 86.43(6) . . ?
I48 Bi11 I38 177.18(7) . . ?
I48 Bi11 I46 93.51(6) . . ?
I48 Bi11 I47 91.77(6) . . ?
I48 Bi11 I49 97.00(7) . . ?
I48 Bi11 I50 94.09(6) . . ?
I49 Bi11 I38 85.64(6) . . ?
I49 Bi11 I47 171.23(7) . . ?
I49 Bi11 I50 92.66(6) . . ?
I50 Bi11 I38 86.74(5) . . ?
I49 Bi12 I35 83.94(6) . . ?
I49 Bi12 I50 86.42(5) . . ?
I50 Bi12 I35 83.86(5) . . ?
I51 Bi12 I35 169.95(7) . . ?
I51 Bi12 I49 89.03(6) . . ?
I51 Bi12 I50 88.55(6) . . ?
I51 Bi12 I52 95.38(7) . . ?
I51 Bi12 I53 95.86(7) . . ?
I52 Bi12 I35 90.55(6) . . ?
I52 Bi12 I49 170.45(7) . . ?
I52 Bi12 I50 85.23(6) . . ?
I53 Bi12 I35 91.57(6) . . ?
I53 Bi12 I49 91.99(7) . . ?
I53 Bi12 I50 175.29(7) . . ?
I53 Bi12 I52 95.97(7) . . ?
Bi7 I35 Bi12 90.05(6) . . ?
Bi10 I35 Bi7 90.37(5) . . ?
Bi10 I35 Bi12 96.70(6) . . ?
Bi10 I36 Bi7 92.98(6) . . ?
Bi9 I38 Bi11 93.21(5) . . ?
Bi10 I38 Bi9 90.86(5) . . ?
Bi10 I38 Bi11 93.79(6) . . ?
Bi10 I39 Bi9 93.30(6) . . ?
Bi9 I41 Bi8 96.09(6) . . ?
Bi11 I46 Bi8 95.04(6) . . ?
Bi9 I47 Bi8 89.74(5) . . ?
Bi11 I47 Bi8 91.67(5) . . ?
Bi11 I47 Bi9 96.72(6) . . ?
Bi11 I49 Bi12 91.37(6) . . ?
Bi11 I50 Bi10 93.96(6) . . ?
Bi11 I50 Bi12 88.57(5) . . ?
Bi12 I50 Bi10 93.86(5) . . ?
I25 I26 I27 175.17(10) . . ?
I28 I27 I26 120.21(9) . . ?
I29 I28 I27 175.39(10) . . ?
I28 I29 I30 117.69(9) . . ?
I31 I30 I29 171.07(9) . . ?
C7 N1 C1 111(3) . . ?
C13 N2 C1 115(3) . . ?
C7 N3 C13 111(2) . . ?
C2 N4 HN4 118.7 . . ?
C3 N4 HN4 118.7 . . ?
C3 N4 C2 123(3) . . ?
C8 N5 HN5 120.7 . . ?
C12 N5 HN5 120.7 . . ?
C12 N5 C8 119(3) . . ?
C14 N6 HN6 118.1 . . ?
C15 N6 HN6 118.1 . . ?
C15 N6 C14 124(3) . . ?
N1 C1 C2 114(3) . . ?
N2 C1 N1 127(3) . . ?
N2 C1 C2 119(3) . . ?
N4 C2 C1 116(3) . . ?
C6 C2 N4 118(3) . . ?
C6 C2 C1 126(3) . . ?
N4 C3 H3 120.3 . . ?
N4 C3 C4 119(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4A 118.6 . . ?
C3 C4 C5 123(3) . . ?
C5 C4 H4A 118.6 . . ?
C4 C5 H5A 122.4 . . ?
C4 C5 C6 115(3) . . ?
C6 C5 H5A 122.4 . . ?
C2 C6 C5 122(3) . . ?
C2 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
N1 C7 N3 130(3) . . ?
N1 C7 C12 115(3) . . ?
N3 C7 C12 116(3) . . ?
N5 C8 H8 117.3 . . ?
C9 C8 N5 125(4) . . ?
C9 C8 H8 117.3 . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117(3) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 H10 123.3 . . ?
C11 C10 C9 113(3) . . ?
C11 C10 H10 123.3 . . ?
C10 C11 H11 117.6 . . ?
C10 C11 C12 125(3) . . ?
C12 C11 H11 117.6 . . ?
N5 C12 C7 116(3) . . ?
N5 C12 C11 120(3) . . ?
C11 C12 C7 124(3) . . ?
N2 C13 N3 126(3) . . ?
N2 C13 C14 116(3) . . ?
N3 C13 C14 118(3) . . ?
N6 C14 C13 117(3) . . ?
N6 C14 C18 117(3) . . ?
C18 C14 C13 126(3) . . ?
N6 C15 H15 119.0 . . ?
N6 C15 C16 122(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 122.5 . . ?
C17 C16 C15 115(3) . . ?
C17 C16 H16 122.5 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122(3) . . ?
C18 C17 H17 118.9 . . ?
C14 C18 H18 120.2 . . ?
C17 C18 C14 120(3) . . ?
C17 C18 H18 120.2 . . ?
N7 C19 C20 177(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 N8 C21 116(3) . . ?
C33 N9 C21 117(3) . . ?
C33 N10 C27 112(3) . . ?
C22 N11 HN11 118.1 . . ?
C23 N11 HN11 118.1 . . ?
C23 N11 C22 124(3) . . ?
C28 N12 HN12 120.5 . . ?
C28 N12 C29 119(3) . . ?
C29 N12 HN12 120.5 . . ?
C34 N13 HN13 117.5 . . ?
C34 N13 C35 125(3) . . ?
C35 N13 HN13 117.5 . . ?
N8 C21 C22 119(3) . . ?
N9 C21 N8 122(3) . . ?
N9 C21 C22 119(3) . . ?
N11 C22 C21 118(3) . . ?
C26 C22 N11 118(3) . . ?
C26 C22 C21 124(3) . . ?
N11 C23 H23 120.6 . . ?
N11 C23 C24 119(3) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 119(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 118.2 . . ?
C24 C25 C26 124(3) . . ?
C26 C25 H25 118.2 . . ?
C22 C26 C25 117(3) . . ?
C22 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
N8 C27 N10 125(3) . . ?
N8 C27 C28 120(2) . . ?
N10 C27 C28 115(3) . . ?
N12 C28 C27 115(2) . . ?
C32 C28 N12 124(3) . . ?
C32 C28 C27 121(3) . . ?
N12 C29 H29 119.7 . . ?
C30 C29 N12 121(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118(3) . . ?
C32 C31 H31 120.8 . . ?
C28 C32 C31 118(3) . . ?
C28 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
N9 C33 N10 127(3) . . ?
N9 C33 C34 123(3) . . ?
N10 C33 C34 110(3) . . ?
N13 C34 C33 122(3) . . ?
N13 C34 C38 120(3) . . ?
C38 C34 C33 118(3) . . ?
N13 C35 H35 120.7 . . ?
N13 C35 C36 119(3) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119(3) . . ?
C38 C37 H37 120.3 . . ?
C34 C38 H38 121.4 . . ?
C37 C38 C34 117(3) . . ?
C37 C38 H38 121.4 . . ?
N14 C39 C40 177(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N15 C47 111(3) . . ?
C53 N16 C41 117(3) . . ?
C53 N17 C47 118(3) . . ?
C42 N18 HN8 118.3 . . ?
C42 N18 C43 123(4) . . ?
C43 N18 HN8 118.3 . . ?
C48 N19 HN19 119.2 . . ?
C49 N19 HN19 119.2 . . ?
C49 N19 C48 122(4) . . ?
C54 N20 HN20 115.5 . . ?
C55 N20 HN20 115.5 . . ?
C55 N20 C54 129(3) . . ?
N15 C41 N16 125(3) . . ?
N15 C41 C42 119(4) . . ?
N16 C41 C42 116(3) . . ?
C41 C42 N18 113(3) . . ?
C46 C42 N18 117(4) . . ?
C46 C42 C41 130(4) . . ?
N18 C43 H43 122.0 . . ?
C44 C43 N18 116(5) . . ?
C44 C43 H43 122.0 . . ?
C43 C44 H44 116.2 . . ?
C43 C44 C45 128(5) . . ?
C45 C44 H44 116.2 . . ?
C44 C45 H45 123.0 . . ?
C46 C45 C44 114(4) . . ?
C46 C45 H45 123.0 . . ?
C42 C46 C45 122(4) . . ?
C42 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
N17 C47 N15 124(3) . . ?
N17 C47 C48 121(3) . . ?
C48 C47 N15 114(3) . . ?
N19 C48 C47 118(3) . . ?
C52 C48 N19 121(4) . . ?
C52 C48 C47 121(4) . . ?
N19 C49 H49 117.8 . . ?
C50 C49 N19 124(6) . . ?
C50 C49 H49 117.8 . . ?
C49 C50 H50 118.8 . . ?
C49 C50 C51 122(5) . . ?
C51 C50 H50 118.8 . . ?
C50 C51 H51 121.8 . . ?
C50 C51 C52 116(4) . . ?
C52 C51 H51 121.8 . . ?
C48 C52 C51 114(4) . . ?
C48 C52 H52 123.2 . . ?
C51 C52 H52 123.2 . . ?
N16 C53 C54 115(3) . . ?
N17 C53 N16 124(3) . . ?
N17 C53 C54 121(3) . . ?
N20 C54 C53 120(3) . . ?
C58 C54 N20 113(3) . . ?
C58 C54 C53 126(3) . . ?
N20 C55 H55 120.5 . . ?
N20 C55 C56 119(4) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119(3) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121(4) . . ?
C58 C57 H57 119.5 . . ?
C54 C58 C57 118(3) . . ?
C54 C58 H58 121.0 . . ?
C57 C58 H58 121.0 . . ?
N21 C59 C60 162(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H1O1 O1 H2O1 105(4) . . ?
H1O2 O2 H2O2 106(4) . . ?
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 2.961(2) . ?
Bi1 I2 2.891(2) . ?
Bi1 I3 2.870(3) . ?
Bi1 I4 3.245(2) . ?
Bi1 I5 3.419(2) . ?
Bi1 I21 3.394(2) . ?
Bi2 I4 3.204(2) . ?
Bi2 I5 2.973(2) . ?
Bi2 I6 2.855(3) . ?
Bi2 I7 3.016(2) . ?
Bi2 I8 3.226(2) . ?
Bi2 I18 3.427(2) . ?
Bi3 I7 3.364(2) . ?
Bi3 I8 3.281(2) . ?
Bi3 I9 2.890(2) . ?
Bi3 I10 2.932(2) . ?
Bi3 I11 2.914(2) . ?
Bi3 I16 3.350(2) . ?
Bi4 I10 3.390(2) . ?
Bi4 I12 2.885(2) . ?
Bi4 I13 2.934(2) . ?
Bi4 I14 2.866(2) . ?
Bi4 I15 3.299(2) . ?
Bi4 I16 3.352(2) . ?
Bi5 I8 3.379(2) . ?
Bi5 I15 2.992(2) . ?
Bi5 I16 3.178(2) . ?
Bi5 I17 2.863(2) . ?
Bi5 I18 3.153(2) . ?
Bi5 I19 3.019(2) . ?
Bi6 I18 3.322(2) . ?
Bi6 I19 3.263(2) . ?
Bi6 I20 2.874(2) . ?
Bi6 I21 2.968(2) . ?
Bi6 I22 2.903(2) . ?
Bi7 I32 2.872(3) . ?
Bi7 I33 2.896(2) . ?
Bi7 I34 2.873(2) . ?
Bi7 I35 3.365(2) . ?
Bi7 I36 3.389(2) . ?
Bi8 I41 3.394(2) . ?
Bi8 I43 2.869(2) . ?
Bi8 I44 2.881(2) . ?
Bi8 I45 2.924(2) . ?
Bi8 I46 3.324(2) . ?
Bi8 I47 3.350(2) . ?
Bi9 I38 3.289(2) . ?
Bi9 I39 3.327(2) . ?
Bi9 I40 2.909(2) . ?
Bi9 I41 2.948(2) . ?
Bi9 I42 2.886(2) . ?
Bi9 I47 3.348(2) . ?
Bi10 I35 3.154(2) . ?
Bi10 I36 2.979(2) . ?
Bi10 I37 2.856(2) . ?
Bi10 I38 3.203(2) . ?
Bi10 I39 3.027(2) . ?
Bi10 I50 3.423(2) . ?
Bi11 I38 3.391(2) . ?
Bi11 I46 2.988(2) . ?
Bi11 I47 3.144(2) . ?
Bi11 I48 2.859(2) . ?
Bi11 I49 3.029(2) . ?
Bi11 I50 3.158(2) . ?
Bi12 I35 3.400(2) . ?
Bi12 I49 3.254(2) . ?
Bi12 I50 3.284(2) . ?
Bi12 I51 2.872(2) . ?
Bi12 I52 2.992(2) . ?
Bi12 I53 2.918(2) . ?
I23 I24 2.729(3) . ?
I25 I26 2.758(3) . ?
I26 I27 3.232(3) . ?
I27 I28 2.943(3) . ?
I28 I29 2.889(3) . ?
I29 I30 3.246(3) . ?
I30 I31 2.754(3) . ?
N1 C1 1.35(4) . ?
N1 C7 1.32(4) . ?
N2 C1 1.33(4) . ?
N2 C13 1.32(3) . ?
N3 C7 1.33(4) . ?
N3 C13 1.37(4) . ?
N4 HN4 0.8800 . ?
N4 C2 1.39(4) . ?
N4 C3 1.32(4) . ?
N5 HN5 0.8800 . ?
N5 C8 1.33(5) . ?
N5 C12 1.32(3) . ?
N6 HN6 0.8800 . ?
N6 C14 1.35(4) . ?
N6 C15 1.27(4) . ?
C1 C2 1.47(4) . ?
C2 C6 1.32(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.34(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.37(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.45(4) . ?
C6 H6A 0.9500 . ?
C7 C12 1.54(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.31(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.52(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.31(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.38(4) . ?
C13 C14 1.44(4) . ?
C14 C18 1.41(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.41(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.39(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.33(4) . ?
C18 H18 0.9500 . ?
N7 C19 1.16(4) . ?
C19 C20 1.44(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N8 C21 1.33(3) . ?
N8 C27 1.32(4) . ?
N9 C21 1.33(3) . ?
N9 C33 1.27(4) . ?
N10 C27 1.36(3) . ?
N10 C33 1.34(4) . ?
N11 HN11 0.8800 . ?
N11 C22 1.40(4) . ?
N11 C23 1.30(4) . ?
N12 HN12 0.8800 . ?
N12 C28 1.33(4) . ?
N12 C29 1.38(4) . ?
N13 HN13 0.8800 . ?
N13 C34 1.30(4) . ?
N13 C35 1.33(4) . ?
C21 C22 1.44(5) . ?
C22 C26 1.38(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.44(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.30(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.43(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.52(4) . ?
C28 C32 1.32(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.33(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.43(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.49(4) . ?
C34 C38 1.47(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.41(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.40(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.39(4) . ?
C38 H38 0.9500 . ?
N14 C39 1.07(4) . ?
C39 C40 1.51(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N15 C41 1.33(4) . ?
N15 C47 1.43(5) . ?
N16 C41 1.35(5) . ?
N16 C53 1.33(4) . ?
N17 C47 1.32(4) . ?
N17 C53 1.26(4) . ?
N18 HN8 0.8800 . ?
N18 C42 1.40(5) . ?
N18 C43 1.46(5) . ?
N19 HN19 0.8800 . ?
N19 C48 1.36(5) . ?
N19 C49 1.27(5) . ?
N20 HN20 0.8800 . ?
N20 C54 1.41(4) . ?
N20 C55 1.23(4) . ?
C41 C42 1.39(5) . ?
C42 C46 1.37(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.24(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.46(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.45(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.38(5) . ?
C48 C52 1.35(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.21(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.37(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.53(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.41(4) . ?
C54 C58 1.39(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.36(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.36(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.44(5) . ?
C58 H58 0.9500 . ?
N21 C59 1.24(6) . ?
C59 C60 1.43(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O1 H1O1 0.840(15) . ?
O1 H2O1 0.840(14) . ?
O2 H1O2 0.839(14) . ?
O2 H2O2 0.838(14) . ?
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 C1 C2 N4 -179(2) . . . . ?
N1 C1 C2 C6 0(4) . . . . ?
N1 C7 C12 N5 -2(3) . . . . ?
N1 C7 C12 C11 177(2) . . . . ?
N2 C1 C2 N4 3(4) . . . . ?
N2 C1 C2 C6 -178(3) . . . . ?
N2 C13 C14 N6 0(4) . . . . ?
N2 C13 C14 C18 179(3) . . . . ?
N3 C7 C12 N5 179(2) . . . . ?
N3 C7 C12 C11 -3(4) . . . . ?
N3 C13 C14 N6 175(2) . . . . ?
N3 C13 C14 C18 -6(4) . . . . ?
N4 C2 C6 C5 -2(4) . . . . ?
N4 C3 C4 C5 3(4) . . . . ?
N5 C8 C9 C10 5(6) . . . . ?
N6 C14 C18 C17 2(4) . . . . ?
N6 C15 C16 C17 -2(5) . . . . ?
C1 N1 C7 N3 -2(4) . . . . ?
C1 N1 C7 C12 178(2) . . . . ?
C1 N2 C13 N3 0(4) . . . . ?
C1 N2 C13 C14 176(2) . . . . ?
C1 C2 C6 C5 178(3) . . . . ?
C2 N4 C3 C4 -4(4) . . . . ?
C3 N4 C2 C1 -177(3) . . . . ?
C3 N4 C2 C6 4(4) . . . . ?
C3 C4 C5 C6 -2(4) . . . . ?
C4 C5 C6 C2 1(4) . . . . ?
C7 N1 C1 N2 -2(4) . . . . ?
C7 N1 C1 C2 -180(2) . . . . ?
C7 N3 C13 N2 -4(4) . . . . ?
C7 N3 C13 C14 -179(2) . . . . ?
C8 N5 C12 C7 -176(3) . . . . ?
C8 N5 C12 C11 5(4) . . . . ?
C8 C9 C10 C11 -3(5) . . . . ?
C9 C10 C11 C12 2(4) . . . . ?
C10 C11 C12 N5 -4(4) . . . . ?
C10 C11 C12 C7 178(3) . . . . ?
C12 N5 C8 C9 -6(6) . . . . ?
C13 N2 C1 N1 3(4) . . . . ?
C13 N2 C1 C2 -180(3) . . . . ?
C13 N3 C7 N1 5(4) . . . . ?
C13 N3 C7 C12 -176(2) . . . . ?
C13 C14 C18 C17 -177(3) . . . . ?
C14 N6 C15 C16 1(5) . . . . ?
C15 N6 C14 C13 179(3) . . . . ?
C15 N6 C14 C18 0(4) . . . . ?
C15 C16 C17 C18 4(4) . . . . ?
C16 C17 C18 C14 -4(4) . . . . ?
N8 C21 C22 N11 -171(2) . . . . ?
N8 C21 C22 C26 5(4) . . . . ?
N8 C27 C28 N12 -176(2) . . . . ?
N8 C27 C28 C32 4(4) . . . . ?
N9 C21 C22 N11 11(4) . . . . ?
N9 C21 C22 C26 -173(3) . . . . ?
N9 C33 C34 N13 174(3) . . . . ?
N9 C33 C34 C38 -9(4) . . . . ?
N10 C27 C28 N12 2(3) . . . . ?
N10 C27 C28 C32 -178(3) . . . . ?
N10 C33 C34 N13 2(4) . . . . ?
N10 C33 C34 C38 179(2) . . . . ?
N11 C22 C26 C25 -2(4) . . . . ?
N11 C23 C24 C25 1(4) . . . . ?
N12 C28 C32 C31 1(4) . . . . ?
N12 C29 C30 C31 -1(5) . . . . ?
N13 C34 C38 C37 3(4) . . . . ?
N13 C35 C36 C37 5(4) . . . . ?
C21 N8 C27 N10 -2(4) . . . . ?
C21 N8 C27 C28 176(2) . . . . ?
C21 N9 C33 N10 -8(4) . . . . ?
C21 N9 C33 C34 -179(2) . . . . ?
C21 C22 C26 C25 -178(3) . . . . ?
C22 N11 C23 C24 0(4) . . . . ?
C23 N11 C22 C21 177(3) . . . . ?
C23 N11 C22 C26 1(4) . . . . ?
C23 C24 C25 C26 -3(5) . . . . ?
C24 C25 C26 C22 3(4) . . . . ?
C27 N8 C21 N9 -1(4) . . . . ?
C27 N8 C21 C22 -178(3) . . . . ?
C27 N10 C33 N9 6(4) . . . . ?
C27 N10 C33 C34 178(2) . . . . ?
C27 C28 C32 C31 -179(2) . . . . ?
C28 N12 C29 C30 -2(4) . . . . ?
C29 N12 C28 C27 -178(2) . . . . ?
C29 N12 C28 C32 2(4) . . . . ?
C29 C30 C31 C32 3(5) . . . . ?
C30 C31 C32 C28 -3(4) . . . . ?
C33 N9 C21 N8 6(4) . . . . ?
C33 N9 C21 C22 -177(3) . . . . ?
C33 N10 C27 N8 0(4) . . . . ?
C33 N10 C27 C28 -178(2) . . . . ?
C33 C34 C38 C37 -174(3) . . . . ?
C34 N13 C35 C36 -4(5) . . . . ?
C35 N13 C34 C33 177(3) . . . . ?
C35 N13 C34 C38 0(4) . . . . ?
C35 C36 C37 C38 -1(4) . . . . ?
C36 C37 C38 C34 -3(4) . . . . ?
N15 C41 C42 N18 4(4) . . . . ?
N15 C41 C42 C46 -177(3) . . . . ?
N15 C47 C48 N19 3(4) . . . . ?
N15 C47 C48 C52 -176(3) . . . . ?
N16 C41 C42 N18 -179(3) . . . . ?
N16 C41 C42 C46 0(5) . . . . ?
N16 C53 C54 N20 175(3) . . . . ?
N16 C53 C54 C58 3(4) . . . . ?
N17 C47 C48 N19 178(3) . . . . ?
N17 C47 C48 C52 -1(5) . . . . ?
N17 C53 C54 N20 -9(4) . . . . ?
N17 C53 C54 C58 179(3) . . . . ?
N18 C42 C46 C45 2(5) . . . . ?
N18 C43 C44 C45 1(6) . . . . ?
N19 C48 C52 C51 -1(4) . . . . ?
N19 C49 C50 C51 -11(7) . . . . ?
N20 C54 C58 C57 4(4) . . . . ?
N20 C55 C56 C57 -6(6) . . . . ?
C41 N15 C47 N17 5(4) . . . . ?
C41 N15 C47 C48 180(3) . . . . ?
C41 N16 C53 N17 9(5) . . . . ?
C41 N16 C53 C54 -176(3) . . . . ?
C41 C42 C46 C45 -177(3) . . . . ?
C42 N18 C43 C44 0(5) . . . . ?
C43 N18 C42 C41 178(3) . . . . ?
C43 N18 C42 C46 -1(5) . . . . ?
C43 C44 C45 C46 0(6) . . . . ?
C44 C45 C46 C42 -2(5) . . . . ?
C47 N15 C41 N16 2(4) . . . . ?
C47 N15 C41 C42 179(3) . . . . ?
C47 N17 C53 N16 -3(5) . . . . ?
C47 N17 C53 C54 -178(3) . . . . ?
C47 C48 C52 C51 178(3) . . . . ?
C48 N19 C49 C50 6(6) . . . . ?
C49 N19 C48 C47 -179(3) . . . . ?
C49 N19 C48 C52 0(5) . . . . ?
C49 C50 C51 C52 8(6) . . . . ?
C50 C51 C52 C48 -3(4) . . . . ?
C53 N16 C41 N15 -8(5) . . . . ?
C53 N16 C41 C42 175(3) . . . . ?
C53 N17 C47 N15 -4(5) . . . . ?
C53 N17 C47 C48 -179(3) . . . . ?
C53 C54 C58 C57 176(3) . . . . ?
C54 N20 C55 C56 11(6) . . . . ?
C55 N20 C54 C53 178(3) . . . . ?
C55 N20 C54 C58 -9(5) . . . . ?
C55 C56 C57 C58 2(6) . . . . ?
C56 C57 C58 C54 -1(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.792(6)
2 0.208(6)
