# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_is476
_database_code_depnum_ccdc_archive 'CCDC 2432289'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2017/1
# start Validation Reply Form 
_vrf_PLAT780_is476               
; 
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: This alert is possibly due to solvent molecules in special positions. 
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'(I11 Sb2), 2(I8 Sb), 2(I3), 6(C13 H16 N2), [H3O], 3[H2O]'
_chemical_formula_sum            'C78 H105 I33 N12 O4 Sb4'
_chemical_formula_weight         5949.43
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.9204(3)
_cell_length_b                   14.3689(3)
_cell_length_c                   29.1546(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.2360(10)
_cell_angle_gamma                90
_cell_volume                     6839.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.595
_exptl_absorpt_coefficient_mu    8.273
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8155.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.889
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5284
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            74686
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.154
_diffrn_reflns_theta_min         1.888
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_oxdiff_ac3_digest_hkl    01476d007f094dd519bacf892d9895c4d9a00f
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                18188
_reflns_number_total             25992
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.267
_refine_ls_abs_structure_details 
;
 Flack x determined using 5884 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         25992
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.019
_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)+(0.0167P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I13B) = Uanis(I14A)
Uanis(I10) = Uanis(I14B)
3. Others
 Sof(I9B)=1-FVAR(1)
 Sof(I9A)=FVAR(1)
 Sof(I14B)=0.5*(1-FVAR(3))
 Sof(I14A)=0.5*FVAR(3)
 Sof(I13B)=1-FVAR(3)
 Sof(I13A)=FVAR(3)
 Sof(I11B)=1-FVAR(4)
 Sof(I11A)=FVAR(4)
 Fixed Sof: H40A(0.5) H40B(0.5) H7A(0.5) H7B(0.5) O3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) O1(0.5) H1A(0.5) H1B(0.5)
4.a Riding coordinates:
 O3(H3A,H3B,H3C)
4.b Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B)
4.c Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C28(H28A,H28B),
 C14(H14A,H14B), C39(H39A,H39B), C26(H26A,H26B), C15(H15A,H15B), C27(H27A,H27B)
4.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C36(H36), C11(H11), C38(H38), C35(H35), C12(H12), C33(H33), C9(H9),
 C37(H37), C8(H8), C34(H34), C10(H10), C31(H31), C4(H4), C29(H29), C30(H30),
 C16(H16), C19(H19), C18(H18), C1(H1), C20(H20), C32(H32), C2(H2), C17(H17),
 C3(H3), C22(H22), C23(H23), C25(H25), C24(H24), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I5 I 0.66876(3) 0.07190(8) 0.10641(2) 0.02037(12) Uani 1 1 d . . . . .
Sb2 Sb 0.87176(4) 0.58435(7) 0.39864(2) 0.01826(16) Uani 1 1 d . . . . .
I16 I 0.46087(4) 0.57258(8) 0.10164(2) 0.02267(13) Uani 1 1 d . . . . .
I2 I 0.41044(4) 0.07216(8) 0.06114(2) 0.02198(13) Uani 1 1 d . . . . .
I4 I 0.52713(5) 0.28152(6) 0.15420(3) 0.02286(19) Uani 1 1 d . . . . .
Sb1 Sb 0.52606(4) 0.07142(8) 0.15216(2) 0.01657(12) Uani 1 1 d . . . . .
I3 I 0.39366(4) 0.07075(8) 0.20198(2) 0.02192(13) Uani 1 1 d . . . . .
I12 I 0.99683(4) 0.56560(8) 0.35124(2) 0.02285(15) Uani 1 1 d . . . . .
I10 I 0.74904(4) 0.57544(8) 0.30797(2) 0.02019(13) Uani 1 1 d . . . . .
I17 I 0.58842(4) 0.57395(8) 0.19181(2) 0.02720(15) Uani 1 1 d . . . . .
I14A I 1.000000 0.59720(15) 0.500000 0.0252(3) Uani 0.925(5) 2 d S T P A 1
I6 I 0.14975(4) 0.56919(9) 0.26128(2) 0.02802(15) Uani 1 1 d . . . . .
I15 I 0.33653(4) 0.57173(9) 0.01011(2) 0.02904(15) Uani 1 1 d . . . . .
I7 I 0.32958(4) 0.57410(9) 0.31825(2) 0.02853(15) Uani 1 1 d . . . . .
I13A I 0.88903(8) 0.79024(8) 0.39093(6) 0.0241(3) Uani 0.928(5) 1 d . . P A 1
I1 I 0.52749(6) -0.13812(6) 0.15360(4) 0.0275(2) Uani 1 1 d . . . . .
I8 I 0.49322(4) 0.57514(10) 0.37420(3) 0.04104(19) Uani 1 1 d . . . . .
N7 N 0.4241(7) 0.3341(8) 0.2561(4) 0.018(2) Uani 1 1 d . . . . .
N1 N 0.1443(7) 0.3237(8) 0.0533(4) 0.019(2) Uani 1 1 d . . . . .
N6 N 0.6434(7) 0.3228(7) 0.0530(4) 0.018(2) Uani 1 1 d . . . . .
N3 N 0.6538(6) 0.3120(7) 0.3700(4) 0.020(2) Uani 1 1 d . . . . .
C5 C 0.1446(8) 0.2497(9) 0.0824(5) 0.021(3) Uani 1 1 d . . . . .
H5 H 0.094036 0.222571 0.083593 0.025 Uiso 1 1 calc R U . . .
C40 C 0.500000 0.3390(12) 0.000000 0.027(5) Uani 1 2 d S T P . .
H40A H 0.477357 0.379154 0.021043 0.032 Uiso 0.5 1 calc R U P . .
H40B H 0.522643 0.379158 -0.021042 0.032 Uiso 0.5 1 calc R U P . .
C36 C 0.7893(8) 0.3921(9) 0.1063(5) 0.022(3) Uani 1 1 d . . . . .
H36 H 0.839845 0.415767 0.125143 0.027 Uiso 1 1 calc R U . . .
O1 O 0.501(9) 0.3908(12) 0.496(4) 0.058(14) Uani 0.5 1 d G . P B -1
H1A H 0.549703 0.376855 0.514407 0.088 Uiso 0.5 1 d G U P B -1
H1B H 0.480094 0.337524 0.485579 0.088 Uiso 0.5 1 d G U P B -1
C11 C 0.2805(8) 0.3090(10) 0.2339(5) 0.025(3) Uani 1 1 d . . . . .
H11 H 0.233951 0.274563 0.236390 0.030 Uiso 1 1 calc R U . . .
C38 C 0.7147(8) 0.2827(10) 0.0499(5) 0.024(3) Uani 1 1 d . . . . .
H38 H 0.713384 0.230496 0.029773 0.029 Uiso 1 1 calc R U . . .
N5 N 0.4207(7) 0.8107(8) 0.2565(4) 0.027(3) Uani 1 1 d . . . . .
C35 C 0.7174(9) 0.4318(9) 0.1092(4) 0.021(3) Uani 1 1 d . . . . .
H35 H 0.717676 0.484112 0.129202 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3564(8) 0.2838(10) 0.2594(4) 0.020(3) Uani 1 1 d . . . . .
H12 H 0.363115 0.231073 0.279728 0.025 Uiso 1 1 calc R U . . .
N4 N 0.6470(7) 0.8576(8) 0.3745(4) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.0658(8) 0.3689(9) 0.0277(5) 0.028(3) Uani 1 1 d . . . . .
H6A H 0.077524 0.415360 0.005243 0.033 Uiso 1 1 calc R U . . .
H6B H 0.043666 0.402911 0.051105 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4147(9) 0.7401(10) 0.2253(5) 0.029(3) Uani 1 1 d . . . . .
H33 H 0.462516 0.709036 0.222053 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3408(9) 0.4350(9) 0.2006(5) 0.027(3) Uani 1 1 d . . . . .
H9 H 0.335618 0.487273 0.179991 0.033 Uiso 1 1 calc R U . . .
C37 C 0.7892(8) 0.3176(10) 0.0761(5) 0.026(3) Uani 1 1 d . . . . .
H37 H 0.839173 0.291100 0.073330 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4172(9) 0.4077(9) 0.2271(5) 0.024(3) Uani 1 1 d . . . . .
H8 H 0.464629 0.440839 0.224948 0.029 Uiso 1 1 calc R U . . .
C34 C 0.6438(9) 0.3944(8) 0.0825(5) 0.021(3) Uani 1 1 d . . . . .
H34 H 0.593415 0.419843 0.085195 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2712(9) 0.3865(10) 0.2037(5) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.218395 0.405476 0.185688 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2707(10) 0.7602(11) 0.2027(5) 0.033(4) Uani 1 1 d . . . . .
H31 H 0.217648 0.741995 0.184644 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2153(8) 0.2140(10) 0.1097(5) 0.026(3) Uani 1 1 d . . . . .
H4 H 0.214638 0.163211 0.130443 0.032 Uiso 1 1 calc R U . . .
C7 C 0.000000 0.3024(11) 0.000000 0.018(4) Uani 1 2 d S T P . .
H7A H 0.021332 0.262493 -0.021711 0.022 Uiso 0.5 1 calc R U P . .
H7B H -0.021332 0.262489 0.021709 0.022 Uiso 0.5 1 calc R U P . .
C29 C 0.3562(9) 0.8573(10) 0.2609(5) 0.028(3) Uani 1 1 d . . . . .
H29 H 0.362625 0.907119 0.283031 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2795(10) 0.8337(11) 0.2335(5) 0.034(4) Uani 1 1 d . . . . .
H30 H 0.232901 0.868130 0.236036 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6563(8) 0.2278(8) 0.3872(4) 0.025(3) Uani 1 1 d . . . . .
H16 H 0.658431 0.176040 0.367261 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5051(8) 0.2986(9) 0.2846(5) 0.024(3) Uani 1 1 d . . . . .
H13A H 0.519371 0.242017 0.269133 0.029 Uiso 1 1 calc R U . . .
H13B H 0.500641 0.280868 0.316608 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6496(7) 0.3775(9) 0.4439(4) 0.028(3) Uani 1 1 d . . . . .
H19 H 0.646931 0.430137 0.463105 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6511(8) 0.2882(10) 0.4620(5) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.648842 0.279274 0.493879 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5052(10) 0.8467(11) 0.2824(6) 0.039(4) Uani 1 1 d . . . . .
H28A H 0.523919 0.889841 0.260937 0.046 Uiso 1 1 calc R U . . .
H28B H 0.499953 0.883340 0.310240 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5748(8) 0.3707(10) 0.2898(5) 0.030(3) Uani 1 1 d . . . . .
H14A H 0.580888 0.388014 0.258059 0.035 Uiso 1 1 calc R U . . .
H14B H 0.561499 0.427677 0.305393 0.035 Uiso 1 1 calc R U . . .
C1 C 0.2150(8) 0.3616(10) 0.0503(5) 0.024(3) Uani 1 1 d . . . . .
H1 H 0.213862 0.412376 0.029235 0.029 Uiso 1 1 calc R U . . .
C39 C 0.5656(7) 0.2762(9) 0.0290(5) 0.026(3) Uani 1 1 d . . . . .
H39A H 0.543917 0.245125 0.053485 0.031 Uiso 1 1 calc R U . . .
H39B H 0.577418 0.227125 0.007916 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6520(7) 0.3881(9) 0.3969(4) 0.026(3) Uani 1 1 d . . . . .
H20 H 0.652321 0.448555 0.383703 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6475(9) 0.8125(11) 0.3288(5) 0.041(4) Uani 1 1 d . . . . .
H26A H 0.686042 0.759304 0.335832 0.049 Uiso 1 1 calc R U . . .
H26B H 0.669707 0.857687 0.309767 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6548(8) 0.3286(10) 0.3198(5) 0.025(3) Uani 1 1 d . . . . .
H15A H 0.664836 0.268822 0.305363 0.031 Uiso 1 1 calc R U . . .
H15B H 0.700617 0.371059 0.319223 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3381(9) 0.7132(10) 0.1979(5) 0.030(3) Uani 1 1 d . . . . .
H32 H 0.332600 0.662905 0.176096 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2878(10) 0.3293(11) 0.0764(6) 0.034(4) Uani 1 1 d . . . . .
H2 H 0.337375 0.357713 0.074285 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6558(8) 0.2129(9) 0.4343(4) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.658679 0.151666 0.446946 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2891(10) 0.2531(10) 0.1066(5) 0.032(4) Uani 1 1 d . . . . .
H3 H 0.339786 0.228464 0.124845 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5674(9) 0.7776(12) 0.2987(5) 0.046(4) Uani 1 1 d . . . . .
H27A H 0.577413 0.746026 0.270552 0.055 Uiso 1 1 calc R U . . .
H27B H 0.546144 0.730364 0.317068 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6061(8) 0.8716(10) 0.4464(5) 0.034(3) Uani 1 1 d . . . . .
H22 H 0.571261 0.853210 0.465564 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6655(9) 0.9384(10) 0.4613(5) 0.039(4) Uani 1 1 d . . . . .
H23 H 0.672587 0.965991 0.491715 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7031(8) 0.9256(9) 0.3900(5) 0.031(3) Uani 1 1 d . . . . .
H25 H 0.735542 0.945874 0.369797 0.038 Uiso 1 1 calc R U . . .
O2 O 0.8687(8) 0.1503(9) 0.4631(5) 0.073(4) Uani 1 1 d G . . C -1
H2A H 0.907268 0.125768 0.485607 0.110 Uiso 1 1 d G U . C -1
H2B H 0.873363 0.210605 0.464122 0.110 Uiso 1 1 d G U . C -1
C24 C 0.7143(8) 0.9659(9) 0.4334(5) 0.039(4) Uani 1 1 d . . . . .
H24 H 0.755265 1.012061 0.444005 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5995(8) 0.8330(9) 0.4028(5) 0.032(3) Uani 1 1 d . . . . .
H21 H 0.559192 0.786276 0.391922 0.038 Uiso 1 1 calc R U . . .
I9A I 0.71789(6) 0.62823(7) 0.44222(4) 0.0241(3) Uani 0.908(3) 1 d . . P D 1
I9B I 0.7185(7) 0.5183(8) 0.4420(4) 0.030(3) Uani 0.092(3) 1 d . . P D 2
I11A I 0.8701(3) 0.3693(4) 0.40610(18) 0.0261(8) Uani 0.80(5) 1 d . . P A 1
I14B I 1.000000 0.5458(17) 0.500000 0.02019(13) Uani 0.075(5) 2 d S T P A 2
I13B I 0.8693(11) 0.7783(12) 0.4066(7) 0.0252(3) Uani 0.072(5) 1 d . . P A 2
I11B I 0.879(3) 0.363(2) 0.398(2) 0.052(6) Uani 0.20(5) 1 d . . P A 2
O3 O 0.501(6) 0.565(2) 0.498(4) 0.111(11) Uani 0.5 1 d . . P E -1
H3A H 0.512940 0.571414 0.468886 0.167 Uiso 0.5 1 d R U P E -1
H3B H 0.516999 0.503319 0.500571 0.167 Uiso 0.5 1 d R U P E -1
H3C H 0.438787 0.563528 0.480659 0.167 Uiso 0.5 1 d R U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I5 Sb1 3.0499(8) . ?
Sb2 I12 2.8280(9) . ?
Sb2 I10 2.9035(8) . ?
Sb2 I14A 3.1789(6) . ?
Sb2 I13A 2.9871(16) . ?
Sb2 I11A 3.099(5) . ?
Sb2 I14B 3.222(4) . ?
Sb2 I13B 2.797(17) . ?
Sb2 I11B 3.18(3) . ?
I16 I17 2.9303(9) . ?
I16 I15 2.9322(9) . ?
I2 Sb1 2.8532(8) . ?
I4 Sb1 3.0195(15) . ?
Sb1 I3 2.9729(9) . ?
Sb1 I1 3.0111(15) . ?
I6 I7 3.0605(9) . ?
I7 I8 2.8201(10) . ?
N7 C12 1.377(16) . ?
N7 C8 1.340(15) . ?
N7 C13 1.494(16) . ?
N1 C5 1.359(16) . ?
N1 C6 1.492(16) . ?
N1 C1 1.338(17) . ?
N6 C38 1.361(16) . ?
N6 C34 1.340(15) . ?
N6 C39 1.478(16) . ?
N3 C16 1.305(14) . ?
N3 C20 1.350(15) . ?
N3 C15 1.489(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.351(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.506(15) . ?
C40 C39 1.506(15) 2_655 ?
C36 H36 0.9500 . ?
C36 C35 1.366(18) . ?
C36 C37 1.386(19) . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8700 . ?
C11 H11 0.9500 . ?
C11 C12 1.354(18) . ?
C11 C10 1.402(19) . ?
C38 H38 0.9500 . ?
C38 C37 1.38(2) . ?
N5 C33 1.349(17) . ?
N5 C29 1.316(17) . ?
N5 C28 1.522(19) . ?
C35 H35 0.9500 . ?
C35 C34 1.392(18) . ?
C12 H12 0.9500 . ?
N4 C26 1.485(17) . ?
N4 C25 1.355(16) . ?
N4 C21 1.341(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.527(17) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.378(18) . ?
C9 C10 1.39(2) . ?
C37 H37 0.9500 . ?
C8 H8 0.9500 . ?
C34 H34 0.9500 . ?
C10 H10 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.37(2) . ?
C31 C32 1.36(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.39(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.38(2) . ?
C30 H30 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.394(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.546(18) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(18) . ?
C19 C20 1.390(16) . ?
C18 H18 0.9500 . ?
C18 C17 1.363(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.43(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.530(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.35(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C20 H20 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.49(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C32 H32 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.40(2) . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.375(19) . ?
C22 C21 1.364(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.36(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.359(18) . ?
O2 H2A 0.8695 . ?
O2 H2B 0.8705 . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
O3 H3A 0.9343 . ?
O3 H3B 0.9195 . ?
O3 H3C 1.0478 . ?

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
I12 Sb2 I10 89.94(3) . . ?
I12 Sb2 I14A 92.53(2) . . ?
I12 Sb2 I13A 87.54(5) . . ?
I12 Sb2 I11A 87.78(8) . . ?
I12 Sb2 I14B 91.24(5) . . ?
I12 Sb2 I11B 82.1(13) . . ?
I10 Sb2 I14A 177.47(3) . . ?
I10 Sb2 I13A 92.06(4) . . ?
I10 Sb2 I11A 90.13(10) . . ?
I10 Sb2 I14B 167.3(4) . . ?
I10 Sb2 I11B 88.2(5) . . ?
I13A Sb2 I14A 87.48(5) . . ?
I13A Sb2 I11A 174.83(9) . . ?
I11A Sb2 I14A 90.53(11) . . ?
I13B Sb2 I12 99.5(5) . . ?
I13B Sb2 I10 95.6(3) . . ?
I13B Sb2 I14B 96.7(5) . . ?
I13B Sb2 I11B 175.8(10) . . ?
I11B Sb2 I14B 79.4(7) . . ?
I17 I16 I15 178.52(3) . . ?
I2 Sb1 I5 91.23(2) . . ?
I2 Sb1 I4 90.78(4) . . ?
I2 Sb1 I3 91.94(2) . . ?
I2 Sb1 I1 91.01(4) . . ?
I4 Sb1 I5 90.29(4) . . ?
I3 Sb1 I5 176.84(3) . . ?
I3 Sb1 I4 89.72(4) . . ?
I3 Sb1 I1 89.67(4) . . ?
I1 Sb1 I5 90.23(4) . . ?
I1 Sb1 I4 178.12(3) . . ?
Sb2 I14A Sb2 173.34(9) . 2_756 ?
I8 I7 I6 177.46(4) . . ?
C12 N7 C13 116.2(10) . . ?
C8 N7 C12 121.5(12) . . ?
C8 N7 C13 122.3(12) . . ?
C5 N1 C6 120.7(11) . . ?
C1 N1 C5 120.2(12) . . ?
C1 N1 C6 118.9(12) . . ?
C38 N6 C39 118.2(11) . . ?
C34 N6 C38 120.7(12) . . ?
C34 N6 C39 120.3(11) . . ?
C16 N3 C20 122.2(11) . . ?
C16 N3 C15 121.2(11) . . ?
C20 N3 C15 116.6(11) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 N1 121.5(13) . . ?
C4 C5 H5 119.2 . . ?
H40A C40 H40B 108.6 . . ?
C39 C40 H40A 110.4 2_655 . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 2_655 . ?
C39 C40 H40B 110.4 . . ?
C39 C40 C39 106.4(15) 2_655 . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(13) . . ?
C37 C36 H36 119.7 . . ?
H1A O1 H1B 104.5 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.5(14) . . ?
C10 C11 H11 120.3 . . ?
N6 C38 H38 119.8 . . ?
N6 C38 C37 120.4(14) . . ?
C37 C38 H38 119.8 . . ?
C33 N5 C28 119.1(12) . . ?
C29 N5 C33 122.1(13) . . ?
C29 N5 C28 118.2(12) . . ?
C36 C35 H35 120.5 . . ?
C36 C35 C34 118.9(12) . . ?
C34 C35 H35 120.5 . . ?
N7 C12 H12 119.8 . . ?
C11 C12 N7 120.4(13) . . ?
C11 C12 H12 119.8 . . ?
C25 N4 C26 116.4(12) . . ?
C21 N4 C26 125.7(13) . . ?
C21 N4 C25 117.8(12) . . ?
N1 C6 H6A 108.5 . . ?
N1 C6 H6B 108.5 . . ?
N1 C6 C7 115.0(11) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
N5 C33 H33 120.3 . . ?
N5 C33 C32 119.5(14) . . ?
C32 C33 H33 120.3 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(13) . . ?
C10 C9 H9 119.9 . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(13) . . ?
C38 C37 H37 120.7 . . ?
N7 C8 C9 119.6(14) . . ?
N7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N6 C34 C35 120.6(13) . . ?
N6 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.8(13) . . ?
C9 C10 H10 120.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(15) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(14) . . ?
C3 C4 H4 120.7 . . ?
C6 C7 C6 102.5(13) 2 . ?
C6 C7 H7A 111.3 . . ?
C6 C7 H7A 111.3 2 . ?
C6 C7 H7B 111.3 2 . ?
C6 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
N5 C29 H29 120.1 . . ?
N5 C29 C30 119.8(14) . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.7(16) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N3 C16 H16 119.6 . . ?
N3 C16 C17 120.8(12) . . ?
C17 C16 H16 119.6 . . ?
N7 C13 H13A 109.0 . . ?
N7 C13 H13B 109.0 . . ?
N7 C13 C14 113.1(10) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.4(12) . . ?
C20 C19 H19 120.8 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.5(12) . . ?
C17 C18 H18 119.7 . . ?
N5 C28 H28A 108.3 . . ?
N5 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C27 C28 N5 116.1(13) . . ?
C27 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 C13 109.2(11) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(14) . . ?
C2 C1 H1 119.3 . . ?
N6 C39 C40 115.3(11) . . ?
N6 C39 H39A 108.4 . . ?
N6 C39 H39B 108.4 . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
N3 C20 C19 119.5(12) . . ?
N3 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N4 C26 H26A 108.0 . . ?
N4 C26 H26B 108.0 . . ?
N4 C26 C27 117.1(13) . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
N3 C15 C14 112.8(11) . . ?
N3 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C33 C32 H32 120.6 . . ?
C31 C32 C33 118.9(14) . . ?
C31 C32 H32 120.6 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(15) . . ?
C3 C2 H2 120.5 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.5(12) . . ?
C18 C17 H17 120.7 . . ?
C4 C3 C2 119.2(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C28 C27 C26 115.8(15) . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C23 C22 H22 121.6 . . ?
C21 C22 H22 121.6 . . ?
C21 C22 C23 116.9(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(14) . . ?
C24 C23 H23 119.3 . . ?
N4 C25 H25 118.9 . . ?
N4 C25 C24 122.1(14) . . ?
C24 C25 H25 118.9 . . ?
H2A O2 H2B 109.5 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.3(13) . . ?
C25 C24 H24 120.8 . . ?
N4 C21 C22 123.4(13) . . ?
N4 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
Sb2 I14B Sb2 160.2(9) . 2_756 ?
H3A O3 H3B 92.1 . . ?
H3A O3 H3C 88.8 . . ?
H3B O3 H3C 104.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 C13 C14 C15 179.5(11) . . . . ?
N1 C5 C4 C3 -2(2) . . . . ?
N1 C6 C7 C6 -171.7(15) . . . 2 ?
N1 C1 C2 C3 1(2) . . . . ?
N6 C38 C37 C36 2(2) . . . . ?
N3 C16 C17 C18 1(2) . . . . ?
C5 N1 C6 C7 -50.8(16) . . . . ?
C5 N1 C1 C2 -1(2) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C36 C35 C34 N6 -2(2) . . . . ?
C38 N6 C34 C35 2.7(19) . . . . ?
C38 N6 C39 C40 -133.7(11) . . . . ?
N5 C33 C32 C31 1(2) . . . . ?
N5 C29 C30 C31 2(2) . . . . ?
N5 C28 C27 C26 -173.4(13) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
C12 N7 C8 C9 1.1(19) . . . . ?
C12 N7 C13 C14 -164.9(12) . . . . ?
C12 C11 C10 C9 0(2) . . . . ?
N4 C26 C27 C28 62(2) . . . . ?
N4 C25 C24 C23 -2(2) . . . . ?
C6 N1 C5 C4 -173.1(13) . . . . ?
C6 N1 C1 C2 173.3(14) . . . . ?
C33 N5 C29 C30 1(2) . . . . ?
C33 N5 C28 C27 -41(2) . . . . ?
C37 C36 C35 C34 2(2) . . . . ?
C8 N7 C12 C11 -1.3(19) . . . . ?
C8 N7 C13 C14 18.3(18) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C34 N6 C38 C37 -2.4(19) . . . . ?
C34 N6 C39 C40 56.0(16) . . . . ?
C10 C11 C12 N7 0(2) . . . . ?
C10 C9 C8 N7 0(2) . . . . ?
C29 N5 C33 C32 -2(2) . . . . ?
C29 N5 C28 C27 147.5(15) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C16 N3 C20 C19 -2.4(18) . . . . ?
C16 N3 C15 C14 113.8(14) . . . . ?
C13 N7 C12 C11 -178.2(13) . . . . ?
C13 N7 C8 C9 177.7(13) . . . . ?
C13 C14 C15 N3 -66.8(15) . . . . ?
C19 C18 C17 C16 -2(2) . . . . ?
C18 C19 C20 N3 1.5(18) . . . . ?
C28 N5 C33 C32 -173.4(14) . . . . ?
C28 N5 C29 C30 172.0(14) . . . . ?
C1 N1 C5 C4 1.6(19) . . . . ?
C1 N1 C6 C7 134.5(12) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C39 N6 C38 C37 -172.7(12) . . . . ?
C39 N6 C34 C35 172.8(12) . . . . ?
C39 C40 C39 N6 168.3(14) 2_655 . . . ?
C20 N3 C16 C17 1.0(19) . . . . ?
C20 N3 C15 C14 -67.4(14) . . . . ?
C20 C19 C18 C17 1(2) . . . . ?
C26 N4 C25 C24 -173.4(12) . . . . ?
C26 N4 C21 C22 174.4(13) . . . . ?
C15 N3 C16 C17 179.7(12) . . . . ?
C15 N3 C20 C19 178.9(11) . . . . ?
C32 C31 C30 C29 -3(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C22 C21 N4 -1(2) . . . . ?
C25 N4 C26 C27 -148.9(14) . . . . ?
C25 N4 C21 C22 -1.4(19) . . . . ?
C21 N4 C26 C27 35(2) . . . . ?
C21 N4 C25 C24 2.8(18) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT306_is476               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1 Check
RESPONSE: Attempt to locate hydrogens on O1 and O2 atoms led to unstable 
refinement (high parameter shift/s.u.).
Hydrogens were not located to keep refinement stable, 
but were included in formula.
;
_vrf_PLAT430_is476               
;
PROBLEM: Short Inter D...A Contact O1 ..O2 . 2.48 Ang.
RESPONSE: This contact is the consequence of hydrogen bonding between 
solvate water molecules.
Attempt to locate hydrogens on O1 and O2 atoms led to unstable refinement 
(high parameter shift/s.u.).
For O1 and O2 atoms, hydrogens were not refined to keep refinement stable,
but were included in formula.
;
_vrf_PLAT434_is476               
;
PROBLEM: Short Inter HL..HL Contact I6 ..I7 . 3.06 Ang.
RESPONSE: Atoms I6 and I7 are part of [I3]- unit bonded to Sb1.
;
_vrf_PLAT973_is476               
;
PROBLEM: Check Calcd Positive Resid. Density on Sb2 2.06 eA-3
RESPONSE: Residual electronic density is emerged due to features 
of absorbtion correction. 
There is no indication that wrong atom type is assigned. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_nk39_a
_database_code_depnum_ccdc_archive 'CCDC 2432290'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'(Bi2 I11), 2(Bi I8), 2(I3), 6(C13 H16 N2),[H3O], 3[H2O]'
_chemical_formula_sum            'C78 H105 Bi4 I33 N12 O4'
_chemical_formula_weight         6298.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.913(2)
_cell_length_b                   14.4492(17)
_cell_length_c                   56.667(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.534(4)
_cell_angle_gamma                90
_cell_volume                     13843(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.421
_exptl_absorpt_coefficient_mu    12.471
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0938 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.7050.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.022
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             11080
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            76995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.524
_diffrn_reflns_theta_min         1.854
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16449
_reflns_number_total             22931
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         22931
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+172.0072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 Bi2-I11A \\sim Bi2-I11B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I14A) = Uanis(I14B)
Uanis(I9B) = Uanis(I9A)
Uanis(I11A) = Uanis(I11B)
4. Others
 Sof(I9B)=1-FVAR(1)
 Sof(I9A)=FVAR(1)
 Sof(I10B)=0.5*(1-FVAR(3))
 Sof(I10A)=0.5*FVAR(3)
 Sof(I14B)=1-FVAR(3)
 Sof(I14A)=FVAR(3)
 Sof(I11B)=1-FVAR(4)
 Sof(I11A)=FVAR(4)
 Fixed Sof: H1A(0.5) H1B(0.5) O3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
5.a Riding coordinates:
 O3(H3A,H3B,H3C)
5.b Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
5.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi2 Bi 0.57806(2) 0.26102(2) 0.69909(2) 0.01856(5) Uani 1 1 d D . . . .
I12 I 0.42534(3) 0.24015(3) 0.67477(2) 0.02462(9) Uani 1 1 d . . . . .
I13 I 0.65811(3) 0.25119(3) 0.65317(2) 0.02196(9) Uani 1 1 d . . . . .
I9A I 0.75264(3) 0.30418(3) 0.72142(2) 0.02545(11) Uani 0.9507(10) 1 d . . P A
1
I10A I 0.500000 0.27536(14) 0.750000 0.0280(4) Uani 0.958(6) 2 d S T P A 1
I11A I 0.58320(4) 0.04453(4) 0.70387(2) 0.02994(18) Uani 0.948(2) 1 d D . P A 1
I14A I 0.55416(4) 0.47131(4) 0.69523(2) 0.02577(15) Uani 0.952(2) 1 d . . P A 1
I9B I 0.7522(6) 0.1971(6) 0.72140(15) 0.02545(11) Uani 0.0493(10) 1 d . . P A 2
I10B I 0.500000 0.223(2) 0.750000 0.016(6) Uani 0.042(6) 2 d S T P A 2
I14B I 0.5823(9) 0.4569(8) 0.7031(2) 0.02577(15) Uani 0.048(2) 1 d . . P A 2
Bi1 Bi 0.29940(2) 0.24832(2) 0.57572(2) 0.01812(5) Uani 1 1 d . . . . .
I1 I 0.37186(3) 0.24951(3) 0.52921(2) 0.02427(9) Uani 1 1 d . . . . .
I2 I 0.13095(2) 0.24942(3) 0.55322(2) 0.02166(8) Uani 1 1 d . . . . .
I3 I 0.29828(3) 0.03588(3) 0.57663(2) 0.03056(11) Uani 1 1 d . . . . .
I4 I 0.29926(3) 0.46149(3) 0.57748(2) 0.02408(9) Uani 1 1 d . . . . .
I5 I 0.45963(3) 0.24698(3) 0.60108(2) 0.02400(9) Uani 1 1 d . . . . .
I6 I 0.22924(3) 0.24593(3) 0.63032(2) 0.02918(10) Uani 1 1 d . . . . .
I7 I 0.07738(3) 0.25205(3) 0.65888(2) 0.02991(10) Uani 1 1 d . . . . .
I8 I -0.05721(3) 0.25337(4) 0.68709(2) 0.04220(13) Uani 1 1 d . . . . .
I15 I 0.25835(3) 0.75040(3) 0.59561(2) 0.02822(10) Uani 1 1 d . . . . .
I16 I 0.33991(3) 0.75014(3) 0.55061(2) 0.02353(9) Uani 1 1 d . . . . .
I17 I 0.41798(3) 0.75045(3) 0.50506(2) 0.03073(10) Uani 1 1 d . . . . .
N3 N 0.4559(4) -0.0131(4) 0.62797(11) 0.0315(14) Uani 1 1 d . . . . .
N4 N 0.2878(4) 0.0343(4) 0.68705(10) 0.0285(13) Uani 1 1 d . . . . .
C14 C 0.4475(5) -0.0833(5) 0.61259(14) 0.0353(18) Uani 1 1 d . . . . .
H14 H 0.398451 -0.115222 0.611353 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5084(5) -0.1097(5) 0.59866(12) 0.0304(17) Uani 1 1 d . . . . .
H15 H 0.501868 -0.158844 0.587652 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5796(5) -0.0632(5) 0.60096(13) 0.0351(18) Uani 1 1 d . . . . .
H16 H 0.623390 -0.081559 0.591907 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5867(4) 0.0107(5) 0.61665(13) 0.0310(16) Uani 1 1 d . . . . .
H17 H 0.634571 0.044989 0.617770 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5251(4) 0.0335(5) 0.63030(12) 0.0282(15) Uani 1 1 d . . . . .
H18 H 0.530473 0.082174 0.641496 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3847(5) 0.0229(6) 0.64056(16) 0.044(2) Uani 1 1 d . . . . .
H19A H 0.403492 0.062230 0.653879 0.053 Uiso 1 1 calc R U . . .
H19B H 0.354043 0.063059 0.629500 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3315(6) -0.0469(7) 0.64974(17) 0.056(3) Uani 1 1 d . . . . .
H20A H 0.363625 -0.091624 0.659119 0.067 Uiso 1 1 calc R U . . .
H20B H 0.307806 -0.081044 0.636160 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2670(6) -0.0143(7) 0.66446(16) 0.058(3) Uani 1 1 d . . . . .
H21A H 0.233982 -0.068559 0.668326 0.070 Uiso 1 1 calc R U . . .
H21B H 0.233507 0.027946 0.654744 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3503(5) 0.0099(6) 0.70121(15) 0.0396(19) Uani 1 1 d . . . . .
H22 H 0.385275 -0.037137 0.696139 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3639(5) 0.0508(6) 0.72232(14) 0.0364(18) Uani 1 1 d . . . . .
H23 H 0.408422 0.033369 0.731882 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3128(6) 0.1177(6) 0.72992(15) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.321281 0.146330 0.744866 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2503(5) 0.1426(6) 0.71588(16) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.214049 0.188084 0.721015 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2396(5) 0.1011(5) 0.69396(14) 0.0331(17) Uani 1 1 d . . . . .
H26 H 0.197339 0.120675 0.683768 0.040 Uiso 1 1 calc R U . . .
N1 N 0.3684(4) 0.5010(4) 0.47354(9) 0.0225(12) Uani 1 1 d . . . . .
N7 N 0.1342(3) 0.4991(4) 0.52665(9) 0.0210(11) Uani 1 1 d . . . . .
C1 C 0.3536(4) 0.5727(5) 0.45923(11) 0.0245(14) Uani 1 1 d . . . . .
H1 H 0.301894 0.598386 0.458386 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4119(5) 0.6098(5) 0.44572(12) 0.0277(15) Uani 1 1 d . . . . .
H2 H 0.401174 0.661966 0.435934 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4858(4) 0.5705(5) 0.44656(13) 0.0294(16) Uani 1 1 d . . . . .
H3 H 0.526387 0.593985 0.436963 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5009(4) 0.4957(5) 0.46159(14) 0.0320(17) Uani 1 1 d . . . . .
H4 H 0.552277 0.469176 0.462755 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4407(4) 0.4611(5) 0.47465(11) 0.0238(14) Uani 1 1 d . . . . .
H5 H 0.449823 0.408918 0.484537 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3035(5) 0.4550(5) 0.48597(13) 0.0307(17) Uani 1 1 d . . . . .
H6A H 0.326814 0.408500 0.496939 0.037 Uiso 1 1 calc R U . . .
H6B H 0.270295 0.421181 0.474162 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2506(4) 0.5178(5) 0.49977(13) 0.0280(15) Uani 1 1 d . . . . .
H7A H 0.216799 0.555493 0.488969 0.034 Uiso 1 1 calc R U . . .
H7B H 0.282585 0.559851 0.509989 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2004(4) 0.4543(4) 0.51459(12) 0.0248(14) Uani 1 1 d . . . . .
H8A H 0.178613 0.404728 0.504255 0.030 Uiso 1 1 calc R U . . .
H8B H 0.235246 0.424426 0.526676 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1486(4) 0.5720(4) 0.54104(11) 0.0227(14) Uani 1 1 d . . . . .
H9 H 0.200091 0.598100 0.542213 0.027 Uiso 1 1 calc R U . . .
C10 C 0.0876(5) 0.6088(5) 0.55415(12) 0.0271(15) Uani 1 1 d . . . . .
H10 H 0.096689 0.660991 0.564074 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0143(4) 0.5685(5) 0.55248(13) 0.0290(16) Uani 1 1 d . . . . .
H11 H -0.027140 0.591550 0.561805 0.035 Uiso 1 1 calc R U . . .
C12 C -0.0001(4) 0.4951(5) 0.53753(13) 0.0297(16) Uani 1 1 d . . . . .
H12 H -0.051266 0.468354 0.536087 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0615(4) 0.4615(5) 0.52473(12) 0.0250(14) Uani 1 1 d . . . . .
H13 H 0.052604 0.410743 0.514336 0.030 Uiso 1 1 calc R U . . .
N5 N 0.4533(3) 0.5102(4) 0.62802(9) 0.0206(11) Uani 1 1 d . . . . .
N6 N 0.2811(3) 0.4884(4) 0.68448(9) 0.0226(12) Uani 1 1 d . . . . .
C27 C 0.5205(4) 0.4605(5) 0.62972(12) 0.0244(14) Uani 1 1 d . . . . .
H27 H 0.523346 0.408121 0.639854 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5850(4) 0.4849(5) 0.61694(12) 0.0286(15) Uani 1 1 d . . . . .
H28 H 0.632493 0.449981 0.618272 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5802(5) 0.5611(5) 0.60200(13) 0.0327(17) Uani 1 1 d . . . . .
H29 H 0.624401 0.579060 0.593057 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5101(5) 0.6106(5) 0.60035(13) 0.0314(17) Uani 1 1 d . . . . .
H30 H 0.505421 0.662661 0.590180 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4470(4) 0.5831(5) 0.61367(12) 0.0256(15) Uani 1 1 d . . . . .
H31 H 0.398603 0.616514 0.612594 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3855(4) 0.4743(5) 0.64162(12) 0.0231(14) Uani 1 1 d . . . . .
H32A H 0.405352 0.454328 0.657406 0.028 Uiso 1 1 calc R U . . .
H32B H 0.363640 0.419015 0.633423 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3203(4) 0.5428(5) 0.64469(12) 0.0262(15) Uani 1 1 d . . . . .
H33A H 0.297719 0.559943 0.628987 0.031 Uiso 1 1 calc R U . . .
H33B H 0.342174 0.599507 0.652154 0.031 Uiso 1 1 calc R U . . .
C34 C 0.2552(4) 0.5048(5) 0.65973(12) 0.0259(15) Uani 1 1 d . . . . .
H34A H 0.210441 0.548958 0.659463 0.031 Uiso 1 1 calc R U . . .
H34B H 0.235947 0.445818 0.652797 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2855(4) 0.4030(5) 0.69348(13) 0.0272(15) Uani 1 1 d . . . . .
H35 H 0.271313 0.351275 0.683932 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3107(5) 0.3897(5) 0.71660(14) 0.0368(19) Uani 1 1 d . . . . .
H36 H 0.314994 0.328907 0.722879 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3295(5) 0.4653(5) 0.73054(13) 0.0330(17) Uani 1 1 d . . . . .
H37 H 0.346985 0.456720 0.746458 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3227(5) 0.5537(5) 0.72123(12) 0.0297(16) Uani 1 1 d . . . . .
H38 H 0.335869 0.606384 0.730569 0.036 Uiso 1 1 calc R U . . .
C39 C 0.2965(4) 0.5637(5) 0.69816(12) 0.0278(15) Uani 1 1 d . . . . .
H39 H 0.289029 0.623915 0.691747 0.033 Uiso 1 1 calc R U . . .
I11B I 0.5559(8) 0.0337(7) 0.6952(3) 0.02994(18) Uani 0.052(2) 1 d D . P A 2
O1 O 0.500000 0.5657(8) 0.750000 0.060(3) Uiso 1 2 d GS . P . .
H1A H 0.545141 0.593916 0.748822 0.090 Uiso 0.5 1 d G U P . .
H1B H 0.507430 0.511827 0.743546 0.090 Uiso 0.5 1 d G U P . .
O2 O 0.6136(6) 0.8262(6) 0.73168(18) 0.092(3) Uani 1 1 d G . . . .
H2A H 0.583753 0.788522 0.739450 0.137 Uiso 1 1 d G U . . .
H2B H 0.594379 0.881985 0.732416 0.137 Uiso 1 1 d G U . . .
O3 O 0.4806(12) 0.7382(9) 0.7475(3) 0.070(5) Uani 0.5 1 d . U P . .
H3A H 0.521042 0.712117 0.741066 0.105 Uiso 0.5 1 d R U P . .
H3B H 0.488807 0.797217 0.745905 0.105 Uiso 0.5 1 d R U P . .
H3C H 0.422807 0.725683 0.738596 0.105 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi2 I12 2.9106(6) . ?
Bi2 I13 2.9690(5) . ?
Bi2 I9A 3.2417(7) . ?
Bi2 I10A 3.2111(4) . ?
Bi2 I11A 3.1408(7) . ?
Bi2 I14A 3.0723(7) . ?
Bi2 I9B 3.306(9) . ?
Bi2 I10B 3.251(6) . ?
Bi2 I14B 2.840(11) . ?
Bi2 I11B 3.313(10) . ?
I9B H38 1.988(12) 3_545 ?
I9B H39 2.094(11) 3_545 ?
Bi1 I1 2.9365(6) . ?
Bi1 I2 3.0901(6) . ?
Bi1 I3 3.0701(6) . ?
Bi1 I4 3.0818(6) . ?
Bi1 I5 3.0332(6) . ?
Bi1 I6 3.3434(6) . ?
I6 I7 3.0734(8) . ?
I7 I8 2.8164(8) . ?
I15 I16 2.9317(7) . ?
I16 I17 2.9306(7) . ?
N3 C14 1.343(9) . ?
N3 C18 1.353(9) . ?
N3 C19 1.509(10) . ?
N4 C21 1.495(10) . ?
N4 C22 1.357(10) . ?
N4 C26 1.329(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.355(10) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.457(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.469(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.349(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.355(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(11) . ?
C26 H26 0.9500 . ?
N1 C1 1.335(8) . ?
N1 C5 1.351(9) . ?
N1 C6 1.479(8) . ?
N7 C8 1.478(8) . ?
N7 C9 1.351(8) . ?
N7 C13 1.346(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(10) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.507(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.392(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(10) . ?
C13 H13 0.9500 . ?
N5 C27 1.346(8) . ?
N5 C31 1.334(8) . ?
N5 C32 1.492(8) . ?
N6 C34 1.477(8) . ?
N6 C35 1.337(9) . ?
N6 C39 1.356(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(10) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.496(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.513(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C36 1.380(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(10) . ?
C39 H39 0.9500 . ?
O1 H1A 0.8700 . ?
O1 H1A 0.87(16) 2_656 ?
O1 H1B 0.87(15) 2_656 ?
O1 H1B 0.8700 . ?
O2 H2A 0.8703 . ?
O2 H2B 0.8700 . ?
O3 O3 0.71(3) 2_656 ?
O3 H3A 0.8700 . ?
O3 H3A 0.75(3) 2_656 ?
O3 H3B 0.8699 . ?
O3 H3C 1.1042 . ?

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
I12 Bi2 I13 89.981(16) . . ?
I12 Bi2 I9A 172.871(15) . . ?
I12 Bi2 I10A 92.934(14) . . ?
I12 Bi2 I11A 87.70(2) . . ?
I12 Bi2 I14A 87.441(18) . . ?
I12 Bi2 I9B 157.30(16) . . ?
I12 Bi2 I10B 91.52(8) . . ?
I12 Bi2 I11B 76.6(3) . . ?
I13 Bi2 I9A 85.374(16) . . ?
I13 Bi2 I10A 177.011(18) . . ?
I13 Bi2 I11A 90.899(15) . . ?
I13 Bi2 I14A 92.697(14) . . ?
I13 Bi2 I9B 84.21(16) . . ?
I13 Bi2 I10B 167.2(6) . . ?
I13 Bi2 I11B 87.0(2) . . ?
I10A Bi2 I9A 91.661(15) . . ?
I11A Bi2 I9A 97.76(2) . . ?
I11A Bi2 I10A 89.88(4) . . ?
I14A Bi2 I9A 87.379(18) . . ?
I14A Bi2 I10A 86.78(4) . . ?
I14A Bi2 I11A 173.95(2) . . ?
I9B Bi2 I11B 81.2(3) . . ?
I10B Bi2 I9B 89.6(2) . . ?
I10B Bi2 I11B 81.1(6) . . ?
I14B Bi2 I12 99.3(3) . . ?
I14B Bi2 I13 96.1(2) . . ?
I14B Bi2 I9B 103.1(4) . . ?
I14B Bi2 I10B 96.2(6) . . ?
I14B Bi2 I11B 174.9(4) . . ?
Bi2 I10A Bi2 172.60(7) 2_656 . ?
Bi2 I9B H38 154.8(5) . 3_545 ?
Bi2 I9B H39 96.6(4) . 3_545 ?
H39 I9B H38 69.6 3_545 3_545 ?
Bi2 I10B Bi2 160.6(12) 2_656 . ?
I1 Bi1 I2 91.824(16) . . ?
I1 Bi1 I3 91.364(14) . . ?
I1 Bi1 I4 91.369(14) . . ?
I1 Bi1 I5 92.083(16) . . ?
I1 Bi1 I6 176.119(15) . . ?
I2 Bi1 I6 92.050(15) . . ?
I3 Bi1 I2 90.342(14) . . ?
I3 Bi1 I4 177.149(15) . . ?
I3 Bi1 I6 88.378(14) . . ?
I4 Bi1 I2 90.384(13) . . ?
I4 Bi1 I6 88.841(13) . . ?
I5 Bi1 I2 176.093(14) . . ?
I5 Bi1 I3 89.515(14) . . ?
I5 Bi1 I4 89.573(14) . . ?
I5 Bi1 I6 84.043(15) . . ?
I7 I6 Bi1 144.026(19) . . ?
I8 I7 I6 176.93(2) . . ?
I17 I16 I15 178.70(2) . . ?
C14 N3 C18 121.0(7) . . ?
C14 N3 C19 119.7(7) . . ?
C18 N3 C19 118.8(6) . . ?
C22 N4 C21 123.1(8) . . ?
C26 N4 C21 117.5(7) . . ?
C26 N4 C22 119.3(7) . . ?
N3 C14 H14 119.5 . . ?
N3 C14 C15 121.1(7) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.5(7) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(7) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
N3 C18 C17 120.0(7) . . ?
N3 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 C19 H19A 108.3 . . ?
N3 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 N3 116.0(7) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C19 C20 H20A 108.0 . . ?
C19 C20 H20B 108.0 . . ?
C19 C20 C21 117.1(8) . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
N4 C21 H21A 107.7 . . ?
N4 C21 H21B 107.7 . . ?
C20 C21 N4 118.4(8) . . ?
C20 C21 H21A 107.7 . . ?
C20 C21 H21B 107.7 . . ?
H21A C21 H21B 107.1 . . ?
N4 C22 H22 119.3 . . ?
C23 C22 N4 121.4(8) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(8) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(8) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(8) . . ?
C26 C25 H25 120.2 . . ?
N4 C26 C25 120.8(8) . . ?
N4 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C1 N1 C5 120.9(6) . . ?
C1 N1 C6 120.5(6) . . ?
C5 N1 C6 118.0(6) . . ?
C9 N7 C8 119.6(6) . . ?
C13 N7 C8 119.2(6) . . ?
C13 N7 C9 120.9(6) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.1(7) . . ?
C2 C1 H1 119.5 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(7) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.3(6) . . ?
N1 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N1 C6 H6A 108.3 . . ?
N1 C6 H6B 108.3 . . ?
N1 C6 C7 115.8(6) . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 H7A 110.6 . . ?
C6 C7 H7B 110.6 . . ?
C6 C7 C8 105.7(5) . . ?
H7A C7 H7B 108.7 . . ?
C8 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
N7 C8 C7 115.7(5) . . ?
N7 C8 H8A 108.4 . . ?
N7 C8 H8B 108.4 . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
N7 C9 H9 120.1 . . ?
N7 C9 C10 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(7) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.3(7) . . ?
C13 C12 H12 120.9 . . ?
N7 C13 C12 121.2(7) . . ?
N7 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C27 N5 C32 115.9(5) . . ?
C31 N5 C27 121.3(6) . . ?
C31 N5 C32 122.6(6) . . ?
C35 N6 C34 121.5(6) . . ?
C35 N6 C39 121.0(6) . . ?
C39 N6 C34 117.5(6) . . ?
N5 C27 H27 119.8 . . ?
N5 C27 C28 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(7) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(7) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(7) . . ?
C31 C30 H30 120.4 . . ?
N5 C31 C30 120.6(7) . . ?
N5 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
N5 C32 H32A 108.7 . . ?
N5 C32 H32B 108.7 . . ?
N5 C32 C33 114.2(5) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C32 C33 C34 112.0(6) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N6 C34 C33 113.0(6) . . ?
N6 C34 H34A 109.0 . . ?
N6 C34 H34B 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
N6 C35 H35 119.9 . . ?
N6 C35 C36 120.2(7) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(7) . . ?
C38 C37 H37 120.1 . . ?
I9B C38 H38 54.1 3_455 . ?
C37 C38 I9B 146.5(6) . 3_455 ?
C37 C38 H38 120.7 . . ?
C39 C38 I9B 76.4(5) . 3_455 ?
C39 C38 C37 118.6(7) . . ?
C39 C38 H38 120.7 . . ?
I9B C39 H39 56.5 3_455 . ?
N6 C39 I9B 151.3(6) . 3_455 ?
N6 C39 C38 120.7(7) . . ?
N6 C39 H39 119.7 . . ?
C38 C39 I9B 70.7(5) . 3_455 ?
C38 C39 H39 119.7 . . ?
H1A O1 H1A 124.0 . 2_656 ?
H1A O1 H1B 104.5 2_656 2_656 ?
H1A O1 H1B 126.1 . 2_656 ?
H1A O1 H1B 104.5 . . ?
H1B O1 H1A 126.1 . 2_656 ?
H1B O1 H1B 53.3 . 2_656 ?
H2A O2 H2B 109.5 . . ?
O3 O3 H3A 73(2) 2_656 2_656 ?
O3 O3 H3A 55.5 2_656 . ?
O3 O3 H3B 83.9 2_656 . ?
O3 O3 H3C 169.6 2_656 . ?
H3A O3 H3A 101.2 . 2_656 ?
H3A O3 H3B 104.5 . . ?
H3A O3 H3C 115.6 . . ?
H3B O3 H3A 126.5 . 2_656 ?
H3B O3 H3C 104.6 . . ?
H3C O3 H3A 105.1 . 2_656 ?

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
I9B C38 C39 N6 -150.8(7) 3_455 . . . ?
N3 C14 C15 C16 0.9(12) . . . . ?
N3 C19 C20 C21 173.0(9) . . . . ?
N4 C22 C23 C24 1.0(12) . . . . ?
C14 N3 C18 C17 1.3(11) . . . . ?
C14 N3 C19 C20 43.7(12) . . . . ?
C14 C15 C16 C17 -2.2(12) . . . . ?
C15 C16 C17 C18 3.1(12) . . . . ?
C16 C17 C18 N3 -2.7(11) . . . . ?
C18 N3 C14 C15 -0.4(12) . . . . ?
C18 N3 C19 C20 -144.2(8) . . . . ?
C19 N3 C14 C15 171.5(8) . . . . ?
C19 N3 C18 C17 -170.6(7) . . . . ?
C19 C20 C21 N4 -61.7(14) . . . . ?
C21 N4 C22 C23 -174.9(8) . . . . ?
C21 N4 C26 C25 173.1(7) . . . . ?
C22 N4 C21 C20 -37.3(13) . . . . ?
C22 N4 C26 C25 -3.2(11) . . . . ?
C22 C23 C24 C25 -1.0(12) . . . . ?
C23 C24 C25 C26 -1.0(12) . . . . ?
C24 C25 C26 N4 3.2(12) . . . . ?
C26 N4 C21 C20 146.6(9) . . . . ?
C26 N4 C22 C23 1.1(12) . . . . ?
N1 C1 C2 C3 1.8(10) . . . . ?
N1 C6 C7 C8 -168.9(6) . . . . ?
N7 C9 C10 C11 1.4(10) . . . . ?
C1 N1 C5 C4 2.1(10) . . . . ?
C1 N1 C6 C7 -52.0(9) . . . . ?
C1 C2 C3 C4 -2.0(10) . . . . ?
C2 C3 C4 C5 2.2(11) . . . . ?
C3 C4 C5 N1 -2.2(10) . . . . ?
C5 N1 C1 C2 -1.9(10) . . . . ?
C5 N1 C6 C7 136.5(7) . . . . ?
C6 N1 C1 C2 -173.1(6) . . . . ?
C6 N1 C5 C4 173.5(6) . . . . ?
C6 C7 C8 N7 -169.9(6) . . . . ?
C8 N7 C9 C10 -173.9(6) . . . . ?
C8 N7 C13 C12 173.3(6) . . . . ?
C9 N7 C8 C7 -55.3(8) . . . . ?
C9 N7 C13 C12 -0.8(10) . . . . ?
C9 C10 C11 C12 -2.4(11) . . . . ?
C10 C11 C12 C13 1.7(11) . . . . ?
C11 C12 C13 N7 -0.1(10) . . . . ?
C13 N7 C8 C7 130.5(7) . . . . ?
C13 N7 C9 C10 0.2(9) . . . . ?
N5 C27 C28 C29 -0.5(10) . . . . ?
N5 C32 C33 C34 -176.8(6) . . . . ?
N6 C35 C36 C37 1.5(12) . . . . ?
C27 N5 C31 C30 -1.0(10) . . . . ?
C27 N5 C32 C33 164.3(6) . . . . ?
C27 C28 C29 C30 -0.2(11) . . . . ?
C28 C29 C30 C31 0.4(11) . . . . ?
C29 C30 C31 N5 0.2(11) . . . . ?
C31 N5 C27 C28 1.1(10) . . . . ?
C31 N5 C32 C33 -20.3(9) . . . . ?
C32 N5 C27 C28 176.6(6) . . . . ?
C32 N5 C31 C30 -176.1(6) . . . . ?
C32 C33 C34 N6 66.3(8) . . . . ?
C34 N6 C35 C36 179.4(7) . . . . ?
C34 N6 C39 I9B 75.2(13) . . . 3_455 ?
C34 N6 C39 C38 -178.4(7) . . . . ?
C35 N6 C34 C33 -113.4(7) . . . . ?
C35 N6 C39 I9B -101.5(12) . . . 3_455 ?
C35 N6 C39 C38 4.9(11) . . . . ?
C35 C36 C37 C38 0.2(13) . . . . ?
C36 C37 C38 I9B 110.4(11) . . . 3_455 ?
C36 C37 C38 C39 0.6(12) . . . . ?
C37 C38 C39 I9B 147.7(8) . . . 3_455 ?
C37 C38 C39 N6 -3.1(11) . . . . ?
C39 N6 C34 C33 69.9(8) . . . . ?
C39 N6 C35 C36 -4.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT306_nk39_a              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1 Check
RESPONSE: Attempt to locate hydrogens on O1 and O2 atoms led to unstable 
refinement (high parameter shift/s.u.).
Hydrogens were not located to keep refinement stable, but were included in 
formula.
;
_vrf_PLAT430_nk39_a              
;
PROBLEM: Short Inter D...A Contact O1 ..O3 . 2.52 Ang.
RESPONSE: This contact is the consequence of hydrogen bonding between 
solvate water molecules.
Attempt to locate hydrogens on O1 and O2 atoms led to unstable refinement 
(high parameter shift/s.u.).
For O1 and O2 atoms, hydrogens were not refined to keep refinement stable, 
but were included in formula.
;
_vrf_PLAT434_nk39_a              
;
PROBLEM: Short Inter HL..HL Contact I6 ..I7 . 3.07 Ang.
RESPONSE:  Atoms I6 and I7 are part of [I3]- unit bonded to Bi1.
;
_vrf_PLAT780_nk39_a              
;
PROBLEM: Coordinates do not Form a Properly Connected Set Please Do !
RESPONSE: This alert is possibly due to solvent molecules in special positions
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# end Validation Reply Form
