#------------------------------------------------------------------------------
#$Date: 2025-11-29 00:36:38 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303483 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/13/7251356.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_7251356
loop_
_publ_author_name
'Shentseva, Irina'
'Korobeynikov, Nikita A.'
'Usoltsev, Andrey N.'
'Sokolov, Maksim Nailyevich'
'Adonin, Sergey A.'
_publ_section_title
;
 New iodine-rich Group 15 iodometalates(III): self-assembly of metal
 halide anions and polyiodides into supramolecular architectures via
 I···I contacts
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00992H
_journal_year                    2025
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-19 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.534(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.913(2)
_cell_length_b                   14.4492(17)
_cell_length_c                   56.667(7)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.16
_cell_volume                     13843(3)
_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)'
_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_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_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_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_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.022
_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
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.244
_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_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0437
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16449
_reflns_number_total             22931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00992h2.cif
_cod_data_source_block           nk39_a
_cod_database_code               7251356
_shelx_shelxl_version_number     2017/1
_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   0.807
_shelx_estimated_absorpt_t_min   0.421
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . .
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
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_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_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) . . . . ?
