#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/48/2204813.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204813
loop_
_publ_author_name
'Zhang, Hui'
'Fang, Liang'
_publ_section_title
;
 Monopotassium octapyridinium tris[hexachlorobismuthate(III)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1819
_journal_page_last               m1821
_journal_paper_doi               10.1107/S1600536804028521
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K (C5 H6 N)6 [Bi Cl6]3'
_chemical_formula_moiety         'K +, 8C5 H6 N +, 3Bi Cl6 3-'
_chemical_formula_sum            'C40 H48 Bi3 Cl18 K N8'
_chemical_formula_weight         1945.00
_chemical_name_systematic
;
Monopotassium octapyridinium tris[hexachlorobismuthate(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.979(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.392(8)
_cell_length_b                   9.278(3)
_cell_length_c                   28.403(10)
_cell_measurement_reflns_used    15911
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      0.84
_cell_volume                     6404(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Crystal Impact, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            86329
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         0.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.076
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.715
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         15911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0322P)²+9.2626P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                12299
_reflns_number_total             15911
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm6037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204813
_cod_database_fobs_code          2204813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Bi10 0.021383(7) 0.16874(2) 0.120575(6) 0.02786(5) Uani d . 1 Bi
Bi20 0.642239(7) 0.662901(19) 0.203099(6) 0.02600(5) Uani d . 1 Bi
Bi30 0.337804(8) 0.73866(2) 0.052698(7) 0.03042(5) Uani d . 1 Bi
K1 0.40683(5) 0.67850(12) 0.18156(4) 0.0361(3) Uani d . 1 K
Cl11 -0.04549(6) -0.01845(15) 0.07368(5) 0.0424(3) Uani d . 1 Cl
Cl12 -0.04555(6) 0.38158(16) 0.08436(5) 0.0477(4) Uani d . 1 Cl
Cl13 0.08606(6) 0.37600(15) 0.16673(5) 0.0427(3) Uani d . 1 Cl
Cl14 0.08653(6) -0.04884(15) 0.15416(5) 0.0428(3) Uani d . 1 Cl
Cl15 -0.04216(6) 0.16469(15) 0.19426(5) 0.0404(3) Uani d . 1 Cl
Cl16 0.08025(6) 0.19633(16) 0.04438(5) 0.0452(3) Uani d . 1 Cl
Cl21 0.62468(6) 0.45241(16) 0.26614(5) 0.0465(3) Uani d . 1 Cl
Cl22 0.62392(6) 0.90590(16) 0.26149(5) 0.0451(3) Uani d . 1 Cl
Cl23 0.65042(6) 0.85037(17) 0.13220(6) 0.0508(4) Uani d . 1 Cl
Cl24 0.66555(6) 0.46434(16) 0.14392(5) 0.0477(4) Uani d . 1 Cl
Cl25 0.74972(5) 0.69622(16) 0.23024(6) 0.0456(3) Uani d . 1 Cl
Cl26 0.53200(5) 0.66937(16) 0.17763(6) 0.0442(3) Uani d . 1 Cl
Cl31 0.40768(6) 0.52547(15) 0.08464(5) 0.0441(3) Uani d . 1 Cl
Cl32 0.28715(5) 0.70881(15) 0.13454(5) 0.0378(3) Uani d . 1 Cl
Cl33 0.26999(6) 0.95653(17) 0.02570(5) 0.0497(4) Uani d . 1 Cl
Cl34 0.38672(7) 0.76494(19) -0.02729(5) 0.0543(4) Uani d . 1 Cl
Cl35 0.40849(6) 0.91880(15) 0.09911(5) 0.0416(3) Uani d . 1 Cl
Cl36 0.27115(7) 0.53133(17) 0.00848(6) 0.0529(4) Uani d . 1 Cl
N11 0.9784(2) 0.5370(6) 0.19748(18) 0.0516(13) Uani d . 1 N
H11 0.9982 0.4622 0.1917 0.062 Uiso calc R 1 H
N21 0.0787(3) 0.8396(7) 0.0306(2) 0.073(2) Uani d . 1 N
H21 0.0657 0.9226 0.0208 0.088 Uiso calc R 1 H
N31 0.2488(3) 0.7324(7) 0.4179(2) 0.0679(17) Uani d . 1 N
H31 0.2739 0.7813 0.4347 0.081 Uiso calc R 1 H
N41 0.4634(3) 0.5225(6) 0.3416(2) 0.0669(17) Uani d . 1 N
H41 0.4512 0.4344 0.3420 0.080 Uiso calc R 1 H
N51 0.2398(3) 0.2076(7) 0.4059(3) 0.0722(18) Uani d . 1 N
H51 0.2718 0.2144 0.3947 0.087 Uiso calc R 1 H
N61 0.2862(3) 0.0693(7) 0.1452(2) 0.0737(19) Uani d . 1 N
H61 0.3026 -0.0098 0.1549 0.088 Uiso calc R 1 H
N71 0.2575(2) 0.5588(6) 0.24140(18) 0.0542(14) Uani d . 1 N
H71 0.2805 0.4868 0.2428 0.065 Uiso calc R 1 H
C86 0.4123(5) 0.4033(8) 0.9623(4) 0.079(3) Uani d . 1 C
H86 0.4031 0.4977 0.9524 0.095 Uiso calc R 1 H
C12 0.9887(3) 0.6598(9) 0.1772(2) 0.0602(19) Uani d . 1 C
H12 1.0173 0.6663 0.1572 0.072 Uiso calc R 1 H
C13 0.9579(3) 0.7773(8) 0.1853(2) 0.064(2) Uani d . 1 C
H13 0.9649 0.8662 0.1711 0.077 Uiso calc R 1 H
C14 0.9168(3) 0.7644(7) 0.2143(2) 0.0546(17) Uani d . 1 C
H14 0.8950 0.8448 0.2202 0.065 Uiso calc R 1 H
C15 0.9070(3) 0.6364(7) 0.2347(2) 0.0513(16) Uani d . 1 C
H15 0.8783 0.6270 0.2545 0.062 Uiso calc R 1 H
C16 0.9392(3) 0.5222(7) 0.2263(2) 0.0510(16) Uani d . 1 C
H16 0.9336 0.4330 0.2409 0.061 Uiso calc R 1 H
C22 0.0447(3) 0.7309(10) 0.0320(3) 0.069(2) Uani d . 1 C
H22 0.0072 0.7418 0.0220 0.083 Uiso calc R 1 H
C23 0.0644(4) 0.6041(9) 0.0479(3) 0.078(2) Uani d . 1 C
H23 0.0409 0.5245 0.0496 0.093 Uiso calc R 1 H
C24 0.1176(4) 0.5920(10) 0.0613(3) 0.093(3) Uani d . 1 C
H24 0.1318 0.5025 0.0720 0.111 Uiso calc R 1 H
C25 0.1514(3) 0.7048(11) 0.0598(4) 0.089(3) Uani d . 1 C
H25 0.1888 0.6960 0.0702 0.107 Uiso calc R 1 H
C26 0.1313(4) 0.8287(9) 0.0434(3) 0.078(3) Uani d . 1 C
H26 0.1547 0.9085 0.0410 0.093 Uiso calc R 1 H
C32 0.2633(3) 0.6333(8) 0.3866(3) 0.064(2) Uani d . 1 C
H32 0.3007 0.6191 0.3822 0.077 Uiso calc R 1 H
C33 0.2250(4) 0.5549(8) 0.3616(2) 0.066(2) Uani d . 1 C
H33 0.2349 0.4828 0.3407 0.080 Uiso calc R 1 H
C34 0.1721(4) 0.5822(10) 0.3674(3) 0.086(3) Uani d . 1 C
H34 0.1446 0.5312 0.3491 0.103 Uiso calc R 1 H
C35 0.1577(3) 0.6797(9) 0.3981(3) 0.077(2) Uani d . 1 C
H35 0.1203 0.6950 0.4021 0.092 Uiso calc R 1 H
C36 0.1956(3) 0.7550(8) 0.4230(3) 0.068(2) Uani d . 1 C
H36 0.1852 0.8249 0.4445 0.082 Uiso calc R 1 H
C42 0.4950(3) 0.5597(8) 0.3083(2) 0.0554(17) Uani d . 1 C
H42 0.5031 0.4925 0.2852 0.066 Uiso calc R 1 H
C43 0.5153(3) 0.6923(9) 0.3075(3) 0.064(2) Uani d . 1 C
H43 0.5383 0.7201 0.2841 0.077 Uiso calc R 1 H
C44 0.5021(4) 0.7874(8) 0.3415(3) 0.093(3) Uani d . 1 C
H44 0.5161 0.8818 0.3421 0.112 Uiso calc R 1 H
C45 0.4680(5) 0.7433(10) 0.3750(4) 0.110(4) Uani d . 1 C
H45 0.4582 0.8078 0.3983 0.131 Uiso calc R 1 H
C46 0.4496(4) 0.6110(10) 0.3739(3) 0.089(3) Uani d . 1 C
H46 0.4263 0.5799 0.3966 0.107 Uiso calc R 1 H
C52 0.2314(3) 0.2791(8) 0.4438(3) 0.067(2) Uani d . 1 C
H52 0.2597 0.3373 0.4580 0.081 Uiso calc R 1 H
C53 0.1844(4) 0.2720(8) 0.4626(3) 0.076(3) Uani d . 1 C
H53 0.1789 0.3226 0.4905 0.092 Uiso calc R 1 H
C54 0.1421(3) 0.1858(9) 0.4398(3) 0.076(3) Uani d . 1 C
H54 0.1073 0.1780 0.4515 0.091 Uiso calc R 1 H
C55 0.1543(3) 0.1140(8) 0.3996(3) 0.0637(19) Uani d . 1 C
H55 0.1277 0.0552 0.3832 0.076 Uiso calc R 1 H
C56 0.2033(3) 0.1276(9) 0.3841(3) 0.067(2) Uani d . 1 C
H56 0.2116 0.0780 0.3567 0.081 Uiso calc R 1 H
C62 0.3160(3) 0.1823(11) 0.1366(3) 0.074(2) Uani d . 1 C
H62 0.3546 0.1776 0.1411 0.088 Uiso calc R 1 H
C63 0.2916(4) 0.3022(9) 0.1215(3) 0.081(3) Uani d . 1 C
H63 0.3123 0.3838 0.1147 0.097 Uiso calc R 1 H
C64 0.2374(5) 0.3055(10) 0.1162(4) 0.095(3) Uani d . 1 C
H64 0.2196 0.3914 0.1062 0.114 Uiso calc R 1 H
C65 0.2071(3) 0.1894(12) 0.1249(3) 0.085(3) Uani d . 1 C
H65 0.1685 0.1924 0.1204 0.102 Uiso calc R 1 H
C66 0.2326(4) 0.0721(9) 0.1397(3) 0.074(2) Uani d . 1 C
H66 0.2123 -0.0103 0.1464 0.089 Uiso calc R 1 H
C72 0.2748(3) 0.6849(8) 0.2579(2) 0.0529(17) Uani d . 1 C
H72 0.3115 0.6955 0.2706 0.063 Uiso calc R 1 H
C73 0.2410(3) 0.7975(7) 0.2568(3) 0.0583(18) Uani d . 1 C
H73 0.2531 0.8872 0.2691 0.070 Uiso calc R 1 H
C74 0.1886(3) 0.7803(8) 0.2376(3) 0.065(2) Uani d . 1 C
H74 0.1641 0.8585 0.2358 0.078 Uiso calc R 1 H
C75 0.1717(3) 0.6468(9) 0.2206(3) 0.069(2) Uani d . 1 C
H75 0.1353 0.6336 0.2075 0.083 Uiso calc R 1 H
C76 0.2066(3) 0.5372(7) 0.2228(2) 0.0568(17) Uani d . 1 C
H76 0.1954 0.4458 0.2114 0.068 Uiso calc R 1 H
N81 0.3797(3) 0.3365(12) 0.9849(3) 0.102(3) Uani d . 1 N
H81 0.3489 0.3767 0.9911 0.122 Uiso calc R 1 H
C82 0.3909(5) 0.2063(15) 0.9997(3) 0.101(4) Uani d . 1 C
H82 0.3663 0.1573 1.0177 0.121 Uiso calc R 1 H
C83 0.4352(6) 0.1445(11) 0.9897(5) 0.123(5) Uani d . 1 C
H83 0.4424 0.0490 0.9995 0.147 Uiso calc R 1 H
C84 0.4720(4) 0.2156(15) 0.9652(5) 0.110(4) Uani d . 1 C
H84 0.5052 0.1725 0.9583 0.132 Uiso calc R 1 H
C85 0.4591(5) 0.3491(13) 0.9513(3) 0.094(4) Uani d . 1 C
H85 0.4830 0.4032 0.9339 0.113 Uiso calc R 1 H
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl11 Bi10 Cl14 . . 90.30(5) ?
Cl11 Bi10 Cl12 . . 87.86(5) ?
Cl14 Bi10 Cl12 . . 178.03(5) yes
Cl11 Bi10 Cl15 . . 90.62(5) ?
Cl14 Bi10 Cl15 . . 94.33(5) ?
Cl12 Bi10 Cl15 . . 86.39(5) ?
Cl11 Bi10 Cl16 . . 90.36(5) yes
Cl14 Bi10 Cl16 . . 90.94(5) ?
Cl12 Bi10 Cl16 . . 88.37(5) ?
Cl15 Bi10 Cl16 . . 174.64(4) yes
Cl11 Bi10 Cl13 . . 176.32(5) yes
Cl14 Bi10 Cl13 . . 93.38(5) ?
Cl12 Bi10 Cl13 . . 88.46(5) ?
Cl15 Bi10 Cl13 . . 89.11(5) ?
Cl16 Bi10 Cl13 . . 89.59(5) ?
Cl24 Bi20 Cl23 . . 86.51(6) ?
Cl24 Bi20 Cl25 . . 90.25(5) ?
Cl23 Bi20 Cl25 . . 90.37(5) ?
Cl24 Bi20 Cl21 . . 88.41(6) ?
Cl23 Bi20 Cl21 . . 172.09(5) yes
Cl25 Bi20 Cl21 . . 95.72(5) ?
Cl24 Bi20 Cl26 . . 96.35(5) ?
Cl23 Bi20 Cl26 . . 85.55(5) ?
Cl25 Bi20 Cl26 . . 172.01(5) yes
Cl21 Bi20 Cl26 . . 88.99(5) yes
Cl24 Bi20 Cl22 . . 172.87(5) yes
Cl23 Bi20 Cl22 . . 87.12(6) ?
Cl25 Bi20 Cl22 . . 86.59(4) ?
Cl21 Bi20 Cl22 . . 98.26(5) ?
Cl26 Bi20 Cl22 . . 86.35(4) ?
Cl35 Bi30 Cl34 . . 92.64(5) ?
Cl35 Bi30 Cl33 . . 91.45(5) ?
Cl34 Bi30 Cl33 . . 89.88(5) ?
Cl35 Bi30 Cl31 . . 86.06(5) ?
Cl34 Bi30 Cl31 . . 92.12(5) ?
Cl33 Bi30 Cl31 . . 176.87(5) yes
Cl35 Bi30 Cl32 . . 87.92(5) ?
Cl34 Bi30 Cl32 . . 179.38(5) yes
Cl33 Bi30 Cl32 . . 90.37(5) ?
Cl31 Bi30 Cl32 . . 87.65(4) ?
Cl35 Bi30 Cl36 . . 174.44(5) yes
Cl34 Bi30 Cl36 . . 88.02(5) ?
Cl33 Bi30 Cl36 . . 94.08(6) ?
Cl31 Bi30 Cl36 . . 88.40(5) yes
Cl32 Bi30 Cl36 . . 91.41(5) ?
Cl26 K1 Cl21 . 2_655 109.38(5) yes
Cl26 K1 Cl31 . . 82.62(5) yes
Cl21 K1 Cl31 2_655 . 146.00(6) ?
Cl26 K1 Cl32 . . 152.35(6) ?
Cl21 K1 Cl32 2_655 . 82.43(5) ?
Cl31 K1 Cl32 . . 74.87(5) yes
Cl26 K1 Cl22 . 2_645 106.30(5) ?
Cl21 K1 Cl22 2_655 2_645 109.71(6) yes
Cl31 K1 Cl22 . 2_645 96.27(6) ?
Cl32 K1 Cl22 . 2_645 92.11(5) ?
Cl26 K1 Cl35 . . 85.28(5) ?
Cl21 K1 Cl35 2_655 . 78.44(5) ?
Cl31 K1 Cl35 . . 70.82(5) yes
Cl32 K1 Cl35 . . 72.41(4) yes
Cl22 K1 Cl35 2_645 . 161.76(6) ?
Bi20 Cl21 K1 . 2_645 167.37(7) ?
Bi20 Cl22 K1 . 2_655 174.14(6) ?
Bi20 Cl26 K1 . . 162.58(7) ?
Bi30 Cl31 K1 . . 84.87(5) ?
Bi30 Cl32 K1 . . 84.15(5) ?
Bi30 Cl35 K1 . . 82.98(5) ?
C12 N11 C16 . . 122.7(6) ?
C12 N11 H11 . . 118.6 ?
C16 N11 H11 . . 118.6 ?
C22 N21 C26 . . 122.7(7) ?
C22 N21 H21 . . 118.6 ?
C26 N21 H21 . . 118.6 ?
C36 N31 C32 . . 119.5(7) ?
C36 N31 H31 . . 120.3 ?
C32 N31 H31 . . 120.3 ?
C46 N41 C42 . . 123.1(6) ?
C46 N41 H41 . . 118.4 ?
C42 N41 H41 . . 118.4 ?
C56 N51 C52 . . 123.0(7) ?
C56 N51 H51 . . 118.5 ?
C52 N51 H51 . . 118.5 ?
C66 N61 C62 . . 121.9(7) ?
C66 N61 H61 . . 119.0 ?
C62 N61 H61 . . 119.0 ?
C72 N71 C76 . . 122.5(6) ?
C72 N71 H71 . . 118.7 ?
C76 N71 H71 . . 118.7 ?
N81 C86 C85 . . 123.1(9) ?
N81 C86 H86 . . 118.4 ?
C85 C86 H86 . . 118.4 ?
N11 C12 C13 . . 119.7(6) ?
N11 C12 H12 . . 120.2 ?
C13 C12 H12 . . 120.2 ?
C12 C13 C14 . . 118.8(7) ?
C12 C13 H13 . . 120.6 ?
C14 C13 H13 . . 120.6 ?
C15 C14 C13 . . 120.3(6) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C14 C15 C16 . . 119.1(6) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
N11 C16 C15 . . 119.4(6) ?
N11 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
N21 C22 C23 . . 118.7(7) ?
N21 C22 H22 . . 120.7 ?
C23 C22 H22 . . 120.7 ?
C24 C23 C22 . . 119.2(8) ?
C24 C23 H23 . . 120.4 ?
C22 C23 H23 . . 120.4 ?
C23 C24 C25 . . 121.1(8) ?
C23 C24 H24 . . 119.5 ?
C25 C24 H24 . . 119.5 ?
C26 C25 C24 . . 119.0(8) ?
C26 C25 H25 . . 120.5 ?
C24 C25 H25 . . 120.5 ?
N21 C26 C25 . . 119.4(7) ?
N21 C26 H26 . . 120.3 ?
C25 C26 H26 . . 120.3 ?
C33 C32 N31 . . 120.6(7) ?
C33 C32 H32 . . 119.7 ?
N31 C32 H32 . . 119.7 ?
C32 C33 C34 . . 118.0(7) ?
C32 C33 H33 . . 121.0 ?
C34 C33 H33 . . 121.0 ?
C35 C34 C33 . . 121.6(8) ?
C35 C34 H34 . . 119.2 ?
C33 C34 H34 . . 119.2 ?
C36 C35 C34 . . 120.1(7) ?
C36 C35 H35 . . 120.0 ?
C34 C35 H35 . . 120.0 ?
C35 C36 N31 . . 120.2(7) ?
C35 C36 H36 . . 119.9 ?
N31 C36 H36 . . 119.9 ?
N41 C42 C43 . . 119.9(6) ?
N41 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C42 C43 C44 . . 118.2(6) ?
C42 C43 H43 . . 120.9 ?
C44 C43 H43 . . 120.9 ?
C45 C44 C43 . . 119.3(7) ?
C45 C44 H44 . . 120.3 ?
C43 C44 H44 . . 120.3 ?
C46 C45 C44 . . 119.4(7) ?
C46 C45 H45 . . 120.3 ?
C44 C45 H45 . . 120.3 ?
N41 C46 C45 . . 120.0(7) ?
N41 C46 H46 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
N51 C52 C53 . . 121.5(7) ?
N51 C52 H52 . . 119.2 ?
C53 C52 H52 . . 119.2 ?
C52 C53 C54 . . 118.1(7) ?
C52 C53 H53 . . 121.0 ?
C54 C53 H53 . . 121.0 ?
C55 C54 C53 . . 116.7(6) ?
C55 C54 H54 . . 121.6 ?
C53 C54 H54 . . 121.6 ?
C56 C55 C54 . . 120.0(7) ?
C56 C55 H55 . . 120.0 ?
C54 C55 H55 . . 120.0 ?
N51 C56 C55 . . 120.6(7) ?
N51 C56 H56 . . 119.7 ?
C55 C56 H56 . . 119.7 ?
N61 C62 C63 . . 119.5(7) ?
N61 C62 H62 . . 120.2 ?
C63 C62 H62 . . 120.2 ?
C64 C63 C62 . . 118.6(8) ?
C64 C63 H63 . . 120.7 ?
C62 C63 H63 . . 120.7 ?
C63 C64 C65 . . 121.6(8) ?
C63 C64 H64 . . 119.2 ?
C65 C64 H64 . . 119.2 ?
C66 C65 C64 . . 118.3(8) ?
C66 C65 H65 . . 120.9 ?
C64 C65 H65 . . 120.9 ?
N61 C66 C65 . . 120.0(8) ?
N61 C66 H66 . . 120.0 ?
C65 C66 H66 . . 120.0 ?
N71 C72 C73 . . 120.7(6) ?
N71 C72 H72 . . 119.7 ?
C73 C72 H72 . . 119.7 ?
C72 C73 C74 . . 118.6(6) ?
C72 C73 H73 . . 120.7 ?
C74 C73 H73 . . 120.7 ?
C73 C74 C75 . . 119.4(7) ?
C73 C74 H74 . . 120.3 ?
C75 C74 H74 . . 120.3 ?
C76 C75 C74 . . 120.1(7) ?
C76 C75 H75 . . 120.0 ?
C74 C75 H75 . . 120.0 ?
N71 C76 C75 . . 118.7(6) ?
N71 C76 H76 . . 120.6 ?
C75 C76 H76 . . 120.6 ?
C86 N81 C82 . . 120.5(9) ?
C86 N81 H81 . . 119.8 ?
C82 N81 H81 . . 119.8 ?
C83 C82 N81 . . 120.4(10) ?
C83 C82 H82 . . 119.8 ?
N81 C82 H82 . . 119.8 ?
C82 C83 C84 . . 120.4(10) ?
C82 C83 H83 . . 119.8 ?
C84 C83 H83 . . 119.8 ?
C85 C84 C83 . . 117.2(9) ?
C85 C84 H84 . . 121.4 ?
C83 C84 H84 . . 121.4 ?
C86 C85 C84 . . 118.4(8) ?
C86 C85 H85 . . 120.8 ?
C84 C85 H85 . . 120.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi10 Cl11 . 2.6597(15) yes
Bi10 Cl14 . 2.6921(15) yes
Bi10 Cl12 . 2.7077(15) yes
Bi10 Cl15 . 2.7106(15) yes
Bi10 Cl16 . 2.7111(15) yes
Bi10 Cl13 . 2.7471(15) yes
Bi20 Cl24 . 2.5900(15) yes
Bi20 Cl23 . 2.6815(15) yes
Bi20 Cl25 . 2.6855(16) yes
Bi20 Cl21 . 2.7086(15) yes
Bi20 Cl26 . 2.7238(16) yes
Bi20 Cl22 . 2.8569(15) yes
Bi30 Cl35 . 2.6663(15) yes
Bi30 Cl34 . 2.6674(16) yes
Bi30 Cl33 . 2.6815(16) yes
Bi30 Cl31 . 2.7152(15) yes
Bi30 Cl32 . 2.7397(15) yes
Bi30 Cl36 . 2.7507(16) yes
K1 Cl26 . 3.066(2) yes
K1 Cl21 2_655 3.0747(19) yes
K1 Cl31 . 3.099(2) yes
K1 Cl32 . 3.116(2) yes
K1 Cl22 2_645 3.1283(19) yes
K1 Cl35 . 3.236(2) yes
N11 C12 . 1.310(8) ?
N11 C16 . 1.319(8) ?
N11 H11 . 0.8700 ?
N21 C22 . 1.307(10) ?
N21 C26 . 1.309(11) ?
N21 H21 . 0.8700 ?
N31 C36 . 1.335(9) ?
N31 C32 . 1.348(9) ?
N31 H31 . 0.8700 ?
N41 C46 . 1.297(9) ?
N41 C42 . 1.317(8) ?
N41 H41 . 0.8700 ?
N51 C56 . 1.276(9) ?
N51 C52 . 1.296(10) ?
N51 H51 . 0.8700 ?
N61 C66 . 1.303(10) ?
N61 C62 . 1.312(10) ?
N61 H61 . 0.8700 ?
N71 C72 . 1.316(8) ?
N71 C76 . 1.321(8) ?
N71 H71 . 0.8700 ?
C86 N81 . 1.233(12) ?
C86 C85 . 1.310(13) ?
C86 H86 . 0.9400 ?
C12 C13 . 1.355(10) ?
C12 H12 . 0.9400 ?
C13 C14 . 1.357(10) ?
C13 H13 . 0.9400 ?
C14 C15 . 1.351(9) ?
C14 H14 . 0.9400 ?
C15 C16 . 1.352(9) ?
C15 H15 . 0.9400 ?
C16 H16 . 0.9400 ?
C22 C23 . 1.334(12) ?
C22 H22 . 0.9400 ?
C23 C24 . 1.324(12) ?
C23 H23 . 0.9400 ?
C24 C25 . 1.335(12) ?
C24 H24 . 0.9400 ?
C25 C26 . 1.317(12) ?
C25 H25 . 0.9400 ?
C26 H26 . 0.9400 ?
C32 C33 . 1.338(10) ?
C32 H32 . 0.9400 ?
C33 C34 . 1.337(11) ?
C33 H33 . 0.9400 ?
C34 C35 . 1.326(11) ?
C34 H34 . 0.9400 ?
C35 C36 . 1.316(11) ?
C35 H35 . 0.9400 ?
C36 H36 . 0.9400 ?
C42 C43 . 1.328(10) ?
C42 H42 . 0.9400 ?
C43 C44 . 1.368(10) ?
C43 H43 . 0.9400 ?
C44 C45 . 1.378(11) ?
C44 H44 . 0.9400 ?
C45 C46 . 1.307(11) ?
C45 H45 . 0.9400 ?
C46 H46 . 0.9400 ?
C52 C53 . 1.307(11) ?
C52 H52 . 0.9400 ?
C53 C54 . 1.418(12) ?
C53 H53 . 0.9400 ?
C54 C55 . 1.376(11) ?
C54 H54 . 0.9400 ?
C55 C56 . 1.316(10) ?
C55 H55 . 0.9400 ?
C56 H56 . 0.9400 ?
C62 C63 . 1.316(12) ?
C62 H62 . 0.9400 ?
C63 C64 . 1.316(13) ?
C63 H63 . 0.9400 ?
C64 C65 . 1.342(13) ?
C64 H64 . 0.9400 ?
C65 C66 . 1.304(12) ?
C65 H65 . 0.9400 ?
C66 H66 . 0.9400 ?
C72 C73 . 1.331(9) ?
C72 H72 . 0.9400 ?
C73 C74 . 1.353(10) ?
C73 H73 . 0.9400 ?
C74 C75 . 1.379(10) ?
C74 H74 . 0.9400 ?
C75 C76 . 1.325(10) ?
C75 H75 . 0.9400 ?
C76 H76 . 0.9400 ?
N81 C82 . 1.300(13) ?
N81 H81 . 0.8700 ?
C82 C83 . 1.276(15) ?
C82 H82 . 0.9400 ?
C83 C84 . 1.353(16) ?
C83 H83 . 0.9400 ?
C84 C85 . 1.329(14) ?
C84 H84 . 0.9400 ?
C85 H85 . 0.9400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N11 H11 Cl13 1_655 0.87 2.45 3.208(5) 146 yes
N21 H21 Cl16 1_565 0.87 2.64 3.333(6) 137 yes
N21 H21 Cl11 3_565 0.87 2.83 3.430(6) 128 yes
N31 H31 Cl36 4_576 0.87 2.73 3.388(7) 134 yes
N41 H41 Cl26 2_645 0.87 2.56 3.325(6) 147 yes
N41 H41 Cl23 2_645 0.87 2.76 3.342(6) 126 yes
N51 H51 Cl23 2_645 0.87 2.45 3.255(6) 153 yes
N61 H61 Cl32 1_545 0.87 2.69 3.359(7) 134 yes
N61 H61 Cl21 2_645 0.87 2.76 3.361(7) 128 yes
N71 H71 Cl22 2_645 0.87 2.46 3.228(6) 147 yes
N81 H81 Cl36 1_556 0.87 2.46 3.321(8) 170 yes
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
C16 N11 C12 C13 -0.8(10)
N11 C12 C13 C14 -0.2(11)
C12 C13 C14 C15 0.2(11)
C13 C14 C15 C16 0.8(11)
C12 N11 C16 C15 1.7(10)
C14 C15 C16 N11 -1.7(10)
C26 N21 C22 C23 1.2(12)
N21 C22 C23 C24 -0.7(13)
C22 C23 C24 C25 1.1(15)
C23 C24 C25 C26 -1.9(16)
C22 N21 C26 C25 -2.0(13)
C24 C25 C26 N21 2.3(15)
C36 N31 C32 C33 -1.9(11)
N31 C32 C33 C34 2.7(12)
C32 C33 C34 C35 -2.7(14)
C33 C34 C35 C36 1.8(15)
C34 C35 C36 N31 -0.9(14)
C32 N31 C36 C35 0.9(12)
C46 N41 C42 C43 1.7(12)
N41 C42 C43 C44 -0.7(12)
C42 C43 C44 C45 -0.5(15)
C43 C44 C45 C46 0.8(18)
C42 N41 C46 C45 -1.4(16)
C44 C45 C46 N41 0.1(18)
C56 N51 C52 C53 0.9(13)
N51 C52 C53 C54 -1.3(12)
C52 C53 C54 C55 1.0(11)
C53 C54 C55 C56 -0.2(12)
C52 N51 C56 C55 0.0(13)
C54 C55 C56 N51 -0.3(13)
C66 N61 C62 C63 -0.5(12)
N61 C62 C63 C64 1.0(14)
C62 C63 C64 C65 -1.4(16)
C63 C64 C65 C66 1.3(16)
C62 N61 C66 C65 0.5(12)
C64 C65 C66 N61 -0.9(14)
C76 N71 C72 C73 0.5(10)
N71 C72 C73 C74 -1.2(11)
C72 C73 C74 C75 1.2(12)
C73 C74 C75 C76 -0.6(13)
C72 N71 C76 C75 0.2(10)
C74 C75 C76 N71 -0.1(12)
C85 C86 N81 C82 0.7(16)
C86 N81 C82 C83 -2.0(17)
N81 C82 C83 C84 2(2)
C82 C83 C84 C85 -1.7(19)
N81 C86 C85 C84 0.0(16)
C83 C84 C85 C86 0.5(16)
