#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:07:02 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/92/4349249.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_4349249
loop_
_publ_author_name
'Arlt, Sören'
'Harloff, Jörg'
'Schulz, Axel'
'Stoffers, Alrik'
'Villinger, Alexander'
_publ_section_title
;
 Cyanido Antimonate(III) and Bismuthate(III) Anions.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12321
_journal_page_last               12328
_journal_paper_doi               10.1021/acs.inorgchem.6b02174
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C36 H30 N P2 +), C5 Bi N5 2-'
_chemical_formula_sum            'C77 H60 Bi N7 P4'
_chemical_formula_weight         1416.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6600(4)
_cell_length_b                   19.7295(5)
_cell_length_c                   19.9862(5)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.30
_cell_volume                     6569.3(3)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            101279
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_min         2.038
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         11885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0442
_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)+(0.0237P)²+5.8183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7873
_reflns_number_total             11885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02174_si_002.cif
_cod_data_source_block           is_as46_PNP_2_BiCN5
_cod_database_code               4349249
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.727
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Bi1 Bi 0.46712(2) 0.01454(2) 0.48160(2) 0.02400(5) Uani 0.5 1 d . . P
C1 C 0.5640(5) 0.0452(4) 0.3934(5) 0.0294(16) Uani 0.5 1 d . . P
C2 C 0.4276(4) -0.0943(4) 0.4204(3) 0.0325(13) Uani 0.5 1 d . . P
C3 C 0.4153(5) -0.0323(4) 0.5881(4) 0.0339(17) Uani 0.5 1 d . . P
C4 C 0.5385(4) 0.0952(3) 0.5561(3) 0.0316(12) Uani 0.5 1 d . . P
C5 C 0.5684(3) -0.0545(2) 0.5037(2) 0.0254(10) Uani 0.5 1 d . . P
N1 N 0.6084(14) 0.0588(14) 0.3539(12) 0.039(3) Uani 0.5 1 d . . P
N2 N 0.4072(5) -0.1400(5) 0.3907(4) 0.0451(18) Uani 0.5 1 d . . P
N3 N 0.3871(18) -0.0498(16) 0.6341(13) 0.060(5) Uani 0.5 1 d . . P
N4 N 0.5667(5) 0.1361(5) 0.5888(4) 0.0429(18) Uani 0.5 1 d . . P
N5 N 0.6189(3) -0.0928(3) 0.5093(2) 0.0402(11) Uani 0.5 1 d . . P
P1 P 0.96961(3) 0.11371(3) 0.37550(3) 0.01973(11) Uani 1 1 d . . .
P2 P 0.90916(4) 0.18662(3) 0.25407(3) 0.02270(12) Uani 1 1 d . . .
N6 N 0.95534(13) 0.16918(10) 0.32051(9) 0.0293(5) Uani 1 1 d . . .
C6 C 1.06762(14) 0.12845(12) 0.41030(11) 0.0236(5) Uani 1 1 d . . .
C7 C 1.11027(14) 0.07651(13) 0.44081(12) 0.0291(5) Uani 1 1 d . . .
H7 H 1.0881 0.0322 0.4433 0.035 Uiso 1 1 calc R U .
C8 C 1.18559(16) 0.08971(17) 0.46767(14) 0.0421(7) Uani 1 1 d . . .
H8 H 1.2152 0.0544 0.4884 0.051 Uiso 1 1 calc R U .
C9 C 1.21728(17) 0.15422(18) 0.46418(15) 0.0486(8) Uani 1 1 d . . .
H9 H 1.2686 0.1633 0.4828 0.058 Uiso 1 1 calc R U .
C10 C 1.17465(18) 0.20574(16) 0.43369(13) 0.0454(8) Uani 1 1 d . . .
H10 H 1.1971 0.2499 0.4311 0.055 Uiso 1 1 calc R U .
C11 C 1.10009(16) 0.19350(13) 0.40704(12) 0.0341(6) Uani 1 1 d . . .
H11 H 1.0708 0.2292 0.3865 0.041 Uiso 1 1 calc R U .
C12 C 0.96812(13) 0.02877(10) 0.34411(11) 0.0204(4) Uani 1 1 d . . .
C13 C 0.93221(15) -0.02441(12) 0.37905(13) 0.0303(5) Uani 1 1 d . . .
H13 H 0.9067 -0.0161 0.4208 0.036 Uiso 1 1 calc R U .
C14 C 0.93397(17) -0.08938(12) 0.35263(14) 0.0374(6) Uani 1 1 d . . .
H14 H 0.9094 -0.1256 0.3763 0.045 Uiso 1 1 calc R U .
C15 C 0.97107(16) -0.10162(12) 0.29238(15) 0.0387(6) Uani 1 1 d . . .
H15 H 0.9722 -0.1464 0.2748 0.046 Uiso 1 1 calc R U .
C16 C 1.00665(15) -0.04942(13) 0.25716(14) 0.0351(6) Uani 1 1 d . . .
H16 H 1.0317 -0.0581 0.2153 0.042 Uiso 1 1 calc R U .
C17 C 1.00552(13) 0.01555(12) 0.28314(12) 0.0262(5) Uani 1 1 d . . .
H17 H 1.0304 0.0514 0.2592 0.031 Uiso 1 1 calc R U .
C18 C 0.89838(13) 0.11724(11) 0.44283(11) 0.0229(4) Uani 1 1 d . . .
C19 C 0.81693(15) 0.10966(14) 0.42907(13) 0.0348(6) Uani 1 1 d . . .
H19 H 0.7996 0.1030 0.3843 0.042 Uiso 1 1 calc R U .
C20 C 0.76102(16) 0.11177(14) 0.48023(14) 0.0381(6) Uani 1 1 d . . .
H20 H 0.7056 0.1066 0.4704 0.046 Uiso 1 1 calc R U .
C21 C 0.78551(16) 0.12137(12) 0.54536(13) 0.0330(6) Uani 1 1 d . . .
H21 H 0.7470 0.1229 0.5804 0.040 Uiso 1 1 calc R U .
C22 C 0.86600(16) 0.12880(13) 0.55960(13) 0.0345(6) Uani 1 1 d . . .
H22 H 0.8828 0.1353 0.6046 0.041 Uiso 1 1 calc R U .
C23 C 0.92249(15) 0.12682(12) 0.50888(11) 0.0278(5) Uani 1 1 d . . .
H23 H 0.9778 0.1320 0.5191 0.033 Uiso 1 1 calc R U .
C24 C 0.98053(13) 0.20394(10) 0.18879(11) 0.0212(4) Uani 1 1 d . . .
C25 C 1.06060(14) 0.21549(11) 0.20497(12) 0.0251(5) Uani 1 1 d . . .
H25 H 1.0775 0.2135 0.2503 0.030 Uiso 1 1 calc R U .
C26 C 1.11561(15) 0.22985(12) 0.15510(13) 0.0310(5) Uani 1 1 d . . .
H26 H 1.1701 0.2384 0.1663 0.037 Uiso 1 1 calc R U .
C27 C 1.09167(16) 0.23172(12) 0.08936(13) 0.0344(6) Uani 1 1 d . . .
H27 H 1.1298 0.2410 0.0552 0.041 Uiso 1 1 calc R U .
C28 C 1.01253(16) 0.22023(13) 0.07267(12) 0.0330(6) Uani 1 1 d . . .
H28 H 0.9965 0.2213 0.0271 0.040 Uiso 1 1 calc R U .
C29 C 0.95636(15) 0.20716(12) 0.12208(11) 0.0277(5) Uani 1 1 d . . .
H29 H 0.9016 0.2004 0.1106 0.033 Uiso 1 1 calc R U .
C30 C 0.85072(15) 0.26241(12) 0.26783(12) 0.0316(6) Uani 1 1 d . . .
C31 C 0.79094(17) 0.28233(16) 0.22352(15) 0.0454(8) Uani 1 1 d . . .
H31 H 0.7795 0.2556 0.1851 0.054 Uiso 1 1 calc R U .
C32 C 0.7479(2) 0.34142(18) 0.23551(17) 0.0621(11) Uani 1 1 d . . .
H32 H 0.7064 0.3549 0.2057 0.075 Uiso 1 1 calc R U .
C33 C 0.7653(2) 0.38023(17) 0.29051(19) 0.0655(11) Uani 1 1 d . . .
H33 H 0.7356 0.4205 0.2985 0.079 Uiso 1 1 calc R U .
C34 C 0.8249(2) 0.36173(15) 0.33407(19) 0.0588(10) Uani 1 1 d . . .
H34 H 0.8370 0.3895 0.3716 0.071 Uiso 1 1 calc R U .
C35 C 0.86772(18) 0.30213(13) 0.32323(15) 0.0412(7) Uani 1 1 d . . .
H35 H 0.9085 0.2887 0.3537 0.049 Uiso 1 1 calc R U .
C36 C 0.84281(14) 0.12238(12) 0.22310(11) 0.0259(5) Uani 1 1 d . . .
C37 C 0.76445(15) 0.11867(16) 0.24660(13) 0.0412(7) Uani 1 1 d . . .
H37 H 0.7451 0.1521 0.2768 0.049 Uiso 1 1 calc R U .
C38 C 0.71467(17) 0.0667(2) 0.22641(15) 0.0541(9) Uani 1 1 d . . .
H38 H 0.6611 0.0646 0.2426 0.065 Uiso 1 1 calc R U .
C39 C 0.74199(18) 0.01849(17) 0.18333(15) 0.0478(8) Uani 1 1 d . . .
H39 H 0.7070 -0.0166 0.1690 0.057 Uiso 1 1 calc R U .
C40 C 0.81989(17) 0.02027(14) 0.16048(15) 0.0420(7) Uani 1 1 d . . .
H40 H 0.8390 -0.0142 0.1313 0.050 Uiso 1 1 calc R U .
C41 C 0.87033(15) 0.07232(12) 0.18012(13) 0.0319(6) Uani 1 1 d . . .
H41 H 0.9240 0.0738 0.1641 0.038 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C5 Bi1 Bi1 126.8(3) 5_656 5_656
C5 Bi1 N5 13.0(3) 5_656 5_656
Bi1 Bi1 N5 139.76(12) 5_656 5_656
C5 Bi1 C5 148.60(17) 5_656 .
Bi1 Bi1 C5 21.85(12) 5_656 .
N5 Bi1 C5 161.61(18) 5_656 .
C5 Bi1 C4 142.5(3) 5_656 5_656
Bi1 Bi1 C4 79.78(17) 5_656 5_656
N5 Bi1 C4 133.6(2) 5_656 5_656
C5 Bi1 C4 61.1(2) . 5_656
C5 Bi1 C3 121.2(3) 5_656 5_656
Bi1 Bi1 C3 74.72(18) 5_656 5_656
N5 Bi1 C3 119.4(2) 5_656 5_656
C5 Bi1 C3 65.7(2) . 5_656
C4 Bi1 C3 88.9(3) 5_656 5_656
C5 Bi1 C1 113.2(3) 5_656 .
Bi1 Bi1 C1 87.98(16) 5_656 .
N5 Bi1 C1 109.0(2) 5_656 .
C5 Bi1 C1 78.1(2) . .
C4 Bi1 C1 91.4(3) 5_656 .
C3 Bi1 C1 13.27(17) 5_656 .
C5 Bi1 C3 80.8(3) 5_656 .
Bi1 Bi1 C3 71.18(19) 5_656 .
N5 Bi1 C3 87.8(2) 5_656 .
C5 Bi1 C3 82.2(2) . .
C4 Bi1 C3 85.2(2) 5_656 .
C3 Bi1 C3 145.89(13) 5_656 .
C1 Bi1 C3 159.2(2) . .
C5 Bi1 C4 67.3(3) 5_656 .
Bi1 Bi1 C4 65.45(14) 5_656 .
N5 Bi1 C4 78.7(2) 5_656 .
C5 Bi1 C4 84.79(19) . .
C4 Bi1 C4 145.23(9) 5_656 .
C3 Bi1 C4 82.3(2) 5_656 .
C1 Bi1 C4 87.6(2) . .
C3 Bi1 C4 83.7(2) . .
C5 Bi1 C2 129.1(3) 5_656 .
Bi1 Bi1 C2 96.05(14) 5_656 .
N5 Bi1 C2 118.69(19) 5_656 .
C5 Bi1 C2 77.01(19) . .
C4 Bi1 C2 16.27(18) 5_656 .
C3 Bi1 C2 93.1(3) 5_656 .
C1 Bi1 C2 91.9(3) . .
C3 Bi1 C2 90.5(2) . .
C4 Bi1 C2 161.50(18) . .
C5 Bi1 C1 87.8(3) 5_656 5_656
Bi1 Bi1 C1 61.25(16) 5_656 5_656
N5 Bi1 C1 96.0(2) 5_656 5_656
C5 Bi1 C1 72.9(2) . 5_656
C4 Bi1 C1 83.6(2) 5_656 5_656
C3 Bi1 C1 136.0(2) 5_656 5_656
C1 Bi1 C1 149.24(11) . 5_656
C3 Bi1 C1 9.9(3) . 5_656
C4 Bi1 C1 79.9(2) . 5_656
C2 Bi1 C1 91.4(2) . 5_656
C3 C1 N3 85(2) 5_656 5_656
C3 C1 N1 100(2) 5_656 .
N3 C1 N1 15(2) 5_656 .
C3 C1 Bi1 79.6(17) 5_656 .
N3 C1 Bi1 164.0(14) 5_656 .
N1 C1 Bi1 179.4(13) . .
C3 C1 Bi1 48.8(17) 5_656 5_656
N3 C1 Bi1 133.3(14) 5_656 5_656
N1 C1 Bi1 148.6(11) . 5_656
Bi1 C1 Bi1 30.77(11) . 5_656
C4 C2 N4 91.6(11) 5_656 5_656
C4 C2 N2 123.2(11) 5_656 .
N4 C2 N2 31.5(7) 5_656 .
C4 C2 Bi1 61.2(8) 5_656 .
N4 C2 Bi1 152.8(8) 5_656 .
N2 C2 Bi1 175.5(6) . .
C1 C3 N3 64(2) 5_656 .
C1 C3 N1 55.5(17) 5_656 5_656
N3 C3 N1 9(2) . 5_656
C1 C3 Bi1 87.1(18) 5_656 5_656
N3 C3 Bi1 151.4(16) . 5_656
N1 C3 Bi1 142.6(10) 5_656 5_656
C1 C3 Bi1 121.2(19) 5_656 .
N3 C3 Bi1 174.2(15) . .
N1 C3 Bi1 176.7(10) 5_656 .
Bi1 C3 Bi1 34.11(13) 5_656 .
C2 C4 N4 48.3(8) 5_656 .
C2 C4 N2 35.0(8) 5_656 5_656
N4 C4 N2 13.3(7) . 5_656
C2 C4 Bi1 102.6(9) 5_656 5_656
N4 C4 Bi1 150.8(7) . 5_656
N2 C4 Bi1 137.6(5) 5_656 5_656
C2 C4 Bi1 137.3(9) 5_656 .
N4 C4 Bi1 174.4(7) . .
N2 C4 Bi1 172.3(4) 5_656 .
Bi1 C4 Bi1 34.77(9) 5_656 .
Bi1 C5 N5 155.2(6) 5_656 .
Bi1 C5 Bi1 31.39(17) 5_656 .
N5 C5 Bi1 173.4(4) . .
N3 N1 C1 58(9) 5_656 .
N3 N1 C3 34(9) 5_656 5_656
C1 N1 C3 24.8(7) . 5_656
N4 N2 C2 47.5(14) 5_656 .
N4 N2 C4 25.7(14) 5_656 5_656
C2 N2 C4 21.8(4) . 5_656
N1 N3 C1 107(10) 5_656 5_656
N1 N3 C3 137(10) 5_656 .
C1 N3 C3 31.2(9) 5_656 .
N2 N4 C2 101(2) 5_656 5_656
N2 N4 C4 141(2) 5_656 .
C2 N4 C4 40.1(5) 5_656 .
C5 N5 Bi1 11.7(3) . 5_656
N6 P1 C12 113.92(10) . .
N6 P1 C18 113.44(11) . .
C12 P1 C18 106.85(10) . .
N6 P1 C6 107.19(11) . .
C12 P1 C6 107.43(10) . .
C18 P1 C6 107.70(10) . .
N6 P2 C36 116.02(10) . .
N6 P2 C24 109.31(11) . .
C36 P2 C24 106.96(10) . .
N6 P2 C30 108.44(11) . .
C36 P2 C30 107.80(12) . .
C24 P2 C30 108.04(10) . .
P1 N6 P2 144.89(14) . .
C7 C6 C11 120.1(2) . .
C7 C6 P1 121.01(17) . .
C11 C6 P1 118.88(19) . .
C6 C7 C8 119.6(2) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C9 C8 C7 119.9(3) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.3(3) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 120.4(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C6 119.7(3) . .
C10 C11 H11 120.2 . .
C6 C11 H11 120.2 . .
C17 C12 C13 119.3(2) . .
C17 C12 P1 118.41(16) . .
C13 C12 P1 122.33(18) . .
C14 C13 C12 119.7(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C15 C14 C13 120.3(2) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 120.6(2) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C15 C16 C17 119.6(2) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C16 C17 C12 120.5(2) . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
C19 C18 C23 118.9(2) . .
C19 C18 P1 119.46(18) . .
C23 C18 P1 121.67(18) . .
C20 C19 C18 120.4(2) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C21 C20 C19 120.2(2) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 119.9(2) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C21 C22 C23 120.5(2) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C18 120.1(2) . .
C22 C23 H23 119.9 . .
C18 C23 H23 119.9 . .
C25 C24 C29 119.4(2) . .
C25 C24 P2 119.77(17) . .
C29 C24 P2 120.77(17) . .
C26 C25 C24 120.1(2) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C27 C26 C25 120.2(2) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 120.3(2) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C29 120.3(2) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C24 119.7(2) . .
C28 C29 H29 120.2 . .
C24 C29 H29 120.2 . .
C35 C30 C31 119.7(3) . .
C35 C30 P2 118.7(2) . .
C31 C30 P2 121.6(2) . .
C30 C31 C32 119.8(3) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C33 C32 C31 119.8(3) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C34 C33 C32 120.9(3) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C35 119.8(3) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C30 C35 C34 119.8(3) . .
C30 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C41 C36 C37 118.8(2) . .
C41 C36 P2 120.91(18) . .
C37 C36 P2 120.0(2) . .
C38 C37 C36 120.4(3) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C39 C38 C37 120.2(3) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C38 C39 C40 120.5(3) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C41 119.8(3) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C40 C41 C36 120.2(2) . .
C40 C41 H41 119.9 . .
C36 C41 H41 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 C5 1.028(4) 5_656
Bi1 Bi1 1.4389(3) 5_656
Bi1 N5 2.114(5) 5_656
Bi1 C5 2.213(4) .
Bi1 C4 2.295(6) 5_656
Bi1 C3 2.429(9) 5_656
Bi1 C1 2.466(10) .
Bi1 C3 2.475(9) .
Bi1 C4 2.483(6) .
Bi1 C2 2.557(8) .
Bi1 C1 2.811(9) 5_656
C1 C3 0.567(7) 5_656
C1 N3 0.99(3) 5_656
C1 N1 1.11(3) .
C1 Bi1 2.811(9) 5_656
C2 C4 0.734(6) 5_656
C2 N4 0.850(9) 5_656
C2 N2 1.133(12) .
C3 C1 0.567(7) 5_656
C3 N3 1.09(3) .
C3 N1 1.33(3) 5_656
C3 Bi1 2.429(9) 5_656
C4 C2 0.734(6) 5_656
C4 N4 1.139(10) .
C4 N2 1.653(9) 5_656
C4 Bi1 2.295(6) 5_656
C5 Bi1 1.028(4) 5_656
C5 N5 1.136(6) .
N1 N3 0.31(4) 5_656
N1 C3 1.33(3) 5_656
N2 N4 0.603(8) 5_656
N2 C4 1.653(9) 5_656
N3 N1 0.31(4) 5_656
N3 C1 0.99(3) 5_656
N4 N2 0.604(8) 5_656
N4 C2 0.851(9) 5_656
N5 Bi1 2.114(5) 5_656
P1 N6 1.5691(19) .
P1 C12 1.790(2) .
P1 C18 1.795(2) .
P1 C6 1.799(2) .
P2 N6 1.573(2) .
P2 C36 1.792(2) .
P2 C24 1.798(2) .
P2 C30 1.805(2) .
C6 C7 1.388(3) .
C6 C11 1.394(3) .
C7 C8 1.389(3) .
C7 H7 0.9500 .
C8 C9 1.380(4) .
C8 H8 0.9500 .
C9 C10 1.382(5) .
C9 H9 0.9500 .
C10 C11 1.373(4) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C17 1.393(3) .
C12 C13 1.395(3) .
C13 C14 1.387(3) .
C13 H13 0.9500 .
C14 C15 1.375(4) .
C14 H14 0.9500 .
C15 C16 1.381(4) .
C15 H15 0.9500 .
C16 C17 1.383(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.393(3) .
C18 C23 1.393(3) .
C19 C20 1.384(4) .
C19 H19 0.9500 .
C20 C21 1.377(4) .
C20 H20 0.9500 .
C21 C22 1.379(4) .
C21 H21 0.9500 .
C22 C23 1.384(3) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.391(3) .
C24 C29 1.394(3) .
C25 C26 1.383(3) .
C25 H25 0.9500 .
C26 C27 1.374(4) .
C26 H26 0.9500 .
C27 C28 1.379(4) .
C27 H27 0.9500 .
C28 C29 1.385(3) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C35 1.386(4) .
C30 C31 1.389(4) .
C31 C32 1.390(4) .
C31 H31 0.9500 .
C32 C33 1.371(5) .
C32 H32 0.9500 .
C33 C34 1.370(5) .
C33 H33 0.9500 .
C34 C35 1.392(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C41 1.387(3) .
C36 C37 1.389(3) .
C37 C38 1.379(4) .
C37 H37 0.9500 .
C38 C39 1.362(5) .
C38 H38 0.9500 .
C39 C40 1.376(4) .
C39 H39 0.9500 .
C40 C41 1.384(3) .
C40 H40 0.9500 .
C41 H41 0.9500 .
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_4
C3 C1 N1 N3 8(14) 5_656 5_656
Bi1 C1 N1 N3 8(16) 5_656 5_656
N3 C1 N1 C3 -8(14) 5_656 5_656
Bi1 C1 N1 C3 0(2) 5_656 5_656
C4 C2 N2 N4 2(2) 5_656 5_656
N4 C2 N2 C4 -2(2) 5_656 5_656
C1 C3 N3 N1 -11(19) 5_656 5_656
Bi1 C3 N3 N1 -16(23) 5_656 5_656
N1 C3 N3 C1 11(19) 5_656 5_656
Bi1 C3 N3 C1 -4(4) 5_656 5_656
C2 C4 N4 N2 -2(3) 5_656 5_656
Bi1 C4 N4 N2 -2(4) 5_656 5_656
N2 C4 N4 C2 2(3) 5_656 5_656
Bi1 C4 N4 C2 0.7(15) 5_656 5_656
C12 P1 N6 P2 35.2(3) . .
C18 P1 N6 P2 -87.3(3) . .
C6 P1 N6 P2 153.9(2) . .
C36 P2 N6 P1 1.2(3) . .
C24 P2 N6 P1 -119.8(2) . .
C30 P2 N6 P1 122.6(2) . .
N6 P1 C6 C7 -155.98(19) . .
C12 P1 C6 C7 -33.2(2) . .
C18 P1 C6 C7 81.6(2) . .
N6 P1 C6 C11 24.9(2) . .
C12 P1 C6 C11 147.72(18) . .
C18 P1 C6 C11 -97.5(2) . .
C11 C6 C7 C8 -0.4(4) . .
P1 C6 C7 C8 -179.49(19) . .
C6 C7 C8 C9 0.3(4) . .
C7 C8 C9 C10 -0.4(4) . .
C8 C9 C10 C11 0.5(4) . .
C9 C10 C11 C6 -0.6(4) . .
C7 C6 C11 C10 0.5(4) . .
P1 C6 C11 C10 179.63(19) . .
N6 P1 C12 C17 41.0(2) . .
C18 P1 C12 C17 167.05(17) . .
C6 P1 C12 C17 -77.61(19) . .
N6 P1 C12 C13 -140.18(19) . .
C18 P1 C12 C13 -14.1(2) . .
C6 P1 C12 C13 101.3(2) . .
C17 C12 C13 C14 -0.2(3) . .
P1 C12 C13 C14 -179.08(19) . .
C12 C13 C14 C15 0.2(4) . .
C13 C14 C15 C16 -0.4(4) . .
C14 C15 C16 C17 0.6(4) . .
C15 C16 C17 C12 -0.7(4) . .
C13 C12 C17 C16 0.5(3) . .
P1 C12 C17 C16 179.36(18) . .
N6 P1 C18 C19 59.4(2) . .
C12 P1 C18 C19 -67.0(2) . .
C6 P1 C18 C19 177.86(19) . .
N6 P1 C18 C23 -121.16(19) . .
C12 P1 C18 C23 112.46(19) . .
C6 P1 C18 C23 -2.7(2) . .
C23 C18 C19 C20 0.1(4) . .
P1 C18 C19 C20 179.6(2) . .
C18 C19 C20 C21 0.0(4) . .
C19 C20 C21 C22 -0.1(4) . .
C20 C21 C22 C23 0.1(4) . .
C21 C22 C23 C18 0.0(4) . .
C19 C18 C23 C22 -0.1(4) . .
P1 C18 C23 C22 -179.54(19) . .
N6 P2 C24 C25 -14.4(2) . .
C36 P2 C24 C25 -140.72(18) . .
C30 P2 C24 C25 103.47(19) . .
N6 P2 C24 C29 166.80(18) . .
C36 P2 C24 C29 40.4(2) . .
C30 P2 C24 C29 -75.4(2) . .
C29 C24 C25 C26 -0.2(3) . .
P2 C24 C25 C26 -179.04(17) . .
C24 C25 C26 C27 -1.0(3) . .
C25 C26 C27 C28 0.9(4) . .
C26 C27 C28 C29 0.5(4) . .
C27 C28 C29 C24 -1.6(4) . .
C25 C24 C29 C28 1.5(3) . .
P2 C24 C29 C28 -179.66(18) . .
N6 P2 C30 C35 15.3(2) . .
C36 P2 C30 C35 141.7(2) . .
C24 P2 C30 C35 -103.1(2) . .
N6 P2 C30 C31 -166.2(2) . .
C36 P2 C30 C31 -39.9(2) . .
C24 P2 C30 C31 75.4(2) . .
C35 C30 C31 C32 -0.9(4) . .
P2 C30 C31 C32 -179.3(2) . .
C30 C31 C32 C33 0.9(5) . .
C31 C32 C33 C34 0.1(5) . .
C32 C33 C34 C35 -1.1(5) . .
C31 C30 C35 C34 -0.1(4) . .
P2 C30 C35 C34 178.4(2) . .
C33 C34 C35 C30 1.1(4) . .
N6 P2 C36 C41 -88.5(2) . .
C24 P2 C36 C41 33.7(2) . .
C30 P2 C36 C41 149.72(19) . .
N6 P2 C36 C37 85.8(2) . .
C24 P2 C36 C37 -151.9(2) . .
C30 P2 C36 C37 -36.0(2) . .
C41 C36 C37 C38 -1.2(4) . .
P2 C36 C37 C38 -175.7(2) . .
C36 C37 C38 C39 0.2(4) . .
C37 C38 C39 C40 1.2(5) . .
C38 C39 C40 C41 -1.5(4) . .
C39 C40 C41 C36 0.5(4) . .
C37 C36 C41 C40 0.9(4) . .
P2 C36 C41 C40 175.3(2) . .
