#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:43:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005775.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_7005775
loop_
_publ_author_name
'Brym, Markus'
'Forsyth, Craig M.'
'Jones, Cameron'
'Junk, Peter C.'
'Rose, Richard P.'
'Stasch, Andreas'
'Turner, David R.'
_publ_section_title
;
 Ligand effects in the syntheses and structures of novel heteroleptic
 and homoleptic bismuth(III) formamidinate complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3282
_journal_page_last               3288
_journal_paper_doi               10.1039/b705202b
_journal_year                    2007
_chemical_formula_moiety         '2(C63 H81 Bi N6), C4 H10 O'
_chemical_formula_sum            'C130 H172 Bi2 N12 O'
_chemical_formula_weight         2336.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.505(3)
_cell_length_b                   38.248(8)
_cell_length_c                   22.094(4)
_cell_measurement_temperature    123(2)
_cell_volume                     11615(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type  'Enraf Nonius KAPPA CCD'
_diffrn_measurement_method       '1.0 deg frames in phi and omega'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.081
_exptl_absorpt_correction_T_max  0.6384
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1332
_refine_ls_number_reflns         16513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                11759
_reflns_number_total             16513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705202b.txt
_cod_data_source_block           3b
_cod_original_cell_volume        11615(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.320181(16) 0.051207(7) 0.266125(11) 0.01588(7) Uani 1 1 d . . .
Bi2 Bi 0.660152(16) -0.225350(7) 0.208983(11) 0.01576(7) Uani 1 1 d . . .
O1 O 0.7382(3) -0.38230(15) -0.0132(2) 0.0422(14) Uani 1 1 d . . .
N1 N 0.2821(3) 0.00194(13) 0.2055(2) 0.0162(12) Uani 1 1 d . . .
N2 N 0.4431(3) -0.00334(13) 0.2625(2) 0.0153(12) Uani 1 1 d . . .
N3 N 0.3905(3) 0.07870(14) 0.2019(2) 0.0178(13) Uani 1 1 d . . .
N4 N 0.3904(3) 0.11854(14) 0.2783(2) 0.0171(13) Uani 1 1 d . . .
N5 N 0.1733(3) 0.07705(14) 0.2243(2) 0.0157(12) Uani 1 1 d . . .
N6 N 0.1472(3) 0.03671(14) 0.2949(2) 0.0202(13) Uani 1 1 d . . .
N7 N 0.8098(3) -0.24873(14) 0.2519(2) 0.0179(13) Uani 1 1 d . . .
N8 N 0.8257(3) -0.21622(14) 0.1686(2) 0.0194(13) Uani 1 1 d . . .
N9 N 0.5939(3) -0.25087(14) 0.2780(2) 0.0171(13) Uani 1 1 d . . .
N10 N 0.6024(3) -0.29390(14) 0.2083(2) 0.0202(13) Uani 1 1 d . . .
N11 N 0.6923(3) -0.17387(13) 0.2637(2) 0.0151(12) Uani 1 1 d . . .
N12 N 0.5308(3) -0.16975(13) 0.2037(2) 0.0179(13) Uani 1 1 d . . .
C1 C 0.1930(4) -0.01703(17) 0.1776(3) 0.0213(16) Uani 1 1 d . . .
C2 C 0.1570(4) -0.03881(17) 0.2158(3) 0.0200(16) Uani 1 1 d . . .
C3 C 0.0713(5) -0.05749(18) 0.1859(3) 0.0324(19) Uani 1 1 d . . .
H3 H 0.0462 -0.0728 0.2106 0.039 Uiso 1 1 calc R . .
C4 C 0.0227(4) -0.0542(2) 0.1215(3) 0.034(2) Uani 1 1 d . . .
H4 H -0.0368 -0.0663 0.1028 0.041 Uiso 1 1 calc R . .
C5 C 0.0598(4) -0.03345(19) 0.0846(3) 0.0303(19) Uani 1 1 d . . .
H5 H 0.0263 -0.0316 0.0401 0.036 Uiso 1 1 calc R . .
C6 C 0.1469(4) -0.01470(17) 0.1115(3) 0.0194(16) Uani 1 1 d . . .
C7 C 0.2122(4) -0.04343(17) 0.2857(3) 0.0238(17) Uani 1 1 d . . .
H7A H 0.2245 -0.0200 0.3055 0.029 Uiso 1 1 calc R . .
H7B H 0.2763 -0.0538 0.2893 0.029 Uiso 1 1 calc R . .
C8 C 0.1649(5) -0.06584(19) 0.3246(3) 0.0362(19) Uani 1 1 d . . .
H8A H 0.1018 -0.0558 0.3224 0.054 Uiso 1 1 calc R . .
H8B H 0.2071 -0.0665 0.3692 0.054 Uiso 1 1 calc R . .
H8C H 0.1554 -0.0896 0.3073 0.054 Uiso 1 1 calc R . .
C9 C 0.1925(4) 0.00414(18) 0.0690(3) 0.0267(17) Uani 1 1 d . . .
H9A H 0.2338 0.0233 0.0932 0.032 Uiso 1 1 calc R . .
H9B H 0.1408 0.0146 0.0328 0.032 Uiso 1 1 calc R . .
C10 C 0.2549(5) -0.02031(19) 0.0429(3) 0.0357(19) Uani 1 1 d . . .
H10A H 0.3081 -0.0299 0.0785 0.054 Uiso 1 1 calc R . .
H10B H 0.2819 -0.0072 0.0144 0.054 Uiso 1 1 calc R . .
H10C H 0.2144 -0.0395 0.0191 0.054 Uiso 1 1 calc R . .
C11 C 0.3635(4) -0.01759(17) 0.2262(3) 0.0183(15) Uani 1 1 d . . .
H11 H 0.3625 -0.0415 0.2145 0.022 Uiso 1 1 calc R . .
C12 C 0.5298(4) -0.02329(16) 0.2818(3) 0.0155(15) Uani 1 1 d . . .
C13 C 0.5830(4) -0.02199(18) 0.3478(3) 0.0218(16) Uani 1 1 d . . .
C14 C 0.6730(4) -0.03973(18) 0.3685(3) 0.0276(18) Uani 1 1 d . . .
H14 H 0.7098 -0.0395 0.4126 0.033 Uiso 1 1 calc R . .
C15 C 0.7087(5) -0.05719(17) 0.3267(3) 0.0292(18) Uani 1 1 d . . .
H15 H 0.7687 -0.0694 0.3419 0.035 Uiso 1 1 calc R . .
C16 C 0.6572(4) -0.05699(16) 0.2625(3) 0.0239(17) Uani 1 1 d . . .
H16 H 0.6836 -0.0686 0.2337 0.029 Uiso 1 1 calc R . .
C17 C 0.5674(4) -0.04030(16) 0.2384(3) 0.0180(15) Uani 1 1 d . . .
C18 C 0.5456(4) -0.00275(19) 0.3945(3) 0.0293(18) Uani 1 1 d . . .
H18A H 0.5178 0.0199 0.3756 0.035 Uiso 1 1 calc R . .
H18B H 0.6006 0.0022 0.4336 0.035 Uiso 1 1 calc R . .
C19 C 0.4679(5) -0.0234(2) 0.4126(3) 0.044(2) Uani 1 1 d . . .
H19A H 0.4100 -0.0260 0.3749 0.066 Uiso 1 1 calc R . .
H19B H 0.4504 -0.0108 0.4460 0.066 Uiso 1 1 calc R . .
H19C H 0.4934 -0.0465 0.4284 0.066 Uiso 1 1 calc R . .
C20 C 0.5131(4) -0.04076(18) 0.1674(3) 0.0295(18) Uani 1 1 d . . .
H20A H 0.4624 -0.0591 0.1590 0.035 Uiso 1 1 calc R . .
H20B H 0.4794 -0.0180 0.1556 0.035 Uiso 1 1 calc R . .
C21 C 0.5734(5) -0.0471(2) 0.1245(3) 0.043(2) Uani 1 1 d . . .
H21A H 0.6286 -0.0309 0.1356 0.065 Uiso 1 1 calc R . .
H21B H 0.5335 -0.0434 0.0800 0.065 Uiso 1 1 calc R . .
H21C H 0.5976 -0.0712 0.1300 0.065 Uiso 1 1 calc R . .
C22 C 0.4426(4) 0.06731(17) 0.1591(3) 0.0180(15) Uani 1 1 d . . .
C23 C 0.3955(4) 0.06855(18) 0.0936(3) 0.0260(17) Uani 1 1 d . . .
C24 C 0.4474(5) 0.05753(19) 0.0533(3) 0.035(2) Uani 1 1 d . . .
H24 H 0.4160 0.0576 0.0084 0.042 Uiso 1 1 calc R . .
C25 C 0.5432(5) 0.0466(2) 0.0773(3) 0.039(2) Uani 1 1 d . . .
H25 H 0.5768 0.0391 0.0491 0.046 Uiso 1 1 calc R . .
C26 C 0.5895(4) 0.04662(17) 0.1424(3) 0.0260(17) Uani 1 1 d . . .
H26 H 0.6556 0.0394 0.1586 0.031 Uiso 1 1 calc R . .
C27 C 0.5414(4) 0.05707(17) 0.1847(3) 0.0215(16) Uani 1 1 d . . .
C28 C 0.2973(4) 0.08508(19) 0.0663(3) 0.0282(18) Uani 1 1 d . . .
H28A H 0.2617 0.0834 0.0977 0.034 Uiso 1 1 calc R . .
H28B H 0.2596 0.0723 0.0273 0.034 Uiso 1 1 calc R . .
C29 C 0.3062(5) 0.1232(2) 0.0500(3) 0.038(2) Uani 1 1 d . . .
H29A H 0.3390 0.1363 0.0891 0.058 Uiso 1 1 calc R . .
H29B H 0.2412 0.1330 0.0297 0.058 Uiso 1 1 calc R . .
H29C H 0.3443 0.1250 0.0205 0.058 Uiso 1 1 calc R . .
C30 C 0.5937(4) 0.05937(17) 0.2563(3) 0.0254(17) Uani 1 1 d . . .
H30A H 0.5541 0.0470 0.2787 0.030 Uiso 1 1 calc R . .
H30B H 0.5971 0.0843 0.2692 0.030 Uiso 1 1 calc R . .
C31 C 0.6970(4) 0.04414(18) 0.2790(3) 0.0329(19) Uani 1 1 d . . .
H31A H 0.6947 0.0194 0.2671 0.049 Uiso 1 1 calc R . .
H31B H 0.7242 0.0464 0.3255 0.049 Uiso 1 1 calc R . .
H31C H 0.7380 0.0569 0.2588 0.049 Uiso 1 1 calc R . .
C32 C 0.4205(4) 0.10925(18) 0.2309(3) 0.0222(17) Uani 1 1 d . . .
H32 H 0.4630 0.1239 0.2173 0.027 Uiso 1 1 calc R . .
C33 C 0.4177(4) 0.15096(18) 0.3096(3) 0.0208(16) Uani 1 1 d . . .
C34 C 0.4527(4) 0.15011(19) 0.3764(3) 0.0214(16) Uani 1 1 d . . .
C35 C 0.4767(4) 0.1812(2) 0.4102(3) 0.0303(19) Uani 1 1 d . . .
H35 H 0.5028 0.1807 0.4554 0.036 Uiso 1 1 calc R . .
C36 C 0.4630(5) 0.2128(2) 0.3784(4) 0.0338(19) Uani 1 1 d . . .
H36 H 0.4777 0.2341 0.4018 0.041 Uiso 1 1 calc R . .
C37 C 0.4276(4) 0.21342(18) 0.3124(3) 0.0257(17) Uani 1 1 d . . .
H37 H 0.4192 0.2353 0.2910 0.031 Uiso 1 1 calc R . .
C38 C 0.4040(4) 0.18300(18) 0.2762(3) 0.0189(16) Uani 1 1 d . . .
C39 C 0.4659(5) 0.11410(19) 0.4098(3) 0.0349(19) Uani 1 1 d . . .
H39A H 0.4023 0.1020 0.3967 0.042 Uiso 1 1 calc R . .
H39B H 0.5110 0.1000 0.3943 0.042 Uiso 1 1 calc R . .
C40 C 0.5035(5) 0.1151(2) 0.4804(3) 0.062(3) Uani 1 1 d . . .
H40A H 0.5663 0.1272 0.4942 0.092 Uiso 1 1 calc R . .
H40B H 0.5120 0.0911 0.4971 0.092 Uiso 1 1 calc R . .
H40C H 0.4572 0.1275 0.4966 0.092 Uiso 1 1 calc R . .
C41 C 0.3668(4) 0.18469(18) 0.2045(3) 0.0286(18) Uani 1 1 d . . .
H41A H 0.3166 0.1664 0.1888 0.034 Uiso 1 1 calc R . .
H41B H 0.4212 0.1790 0.1882 0.034 Uiso 1 1 calc R . .
C42 C 0.3230(5) 0.21987(18) 0.1759(3) 0.036(2) Uani 1 1 d . . .
H42A H 0.2731 0.2270 0.1946 0.055 Uiso 1 1 calc R . .
H42B H 0.2936 0.2175 0.1296 0.055 Uiso 1 1 calc R . .
H42C H 0.3744 0.2376 0.1853 0.055 Uiso 1 1 calc R . .
C43 C 0.0861(4) 0.02209(17) 0.3270(3) 0.0199(16) Uani 1 1 d . . .
C44 C -0.0100(4) 0.01115(17) 0.2940(3) 0.0240(17) Uani 1 1 d . . .
C45 C -0.0633(5) -0.00400(19) 0.3296(4) 0.0329(19) Uani 1 1 d . . .
H45 H -0.1284 -0.0112 0.3086 0.040 Uiso 1 1 calc R . .
C46 C -0.0238(5) -0.00865(19) 0.3940(4) 0.037(2) Uani 1 1 d . . .
H46 H -0.0613 -0.0191 0.4174 0.044 Uiso 1 1 calc R . .
C47 C 0.0709(5) 0.00184(18) 0.4256(3) 0.0335(18) Uani 1 1 d . . .
H47 H 0.0976 -0.0013 0.4705 0.040 Uiso 1 1 calc R . .
C48 C 0.1266(4) 0.01686(18) 0.3923(3) 0.0248(17) Uani 1 1 d . . .
C49 C -0.0532(4) 0.01435(17) 0.2227(3) 0.0259(17) Uani 1 1 d . . .
H49A H -0.0014 0.0095 0.2037 0.031 Uiso 1 1 calc R . .
H49B H -0.0738 0.0389 0.2125 0.031 Uiso 1 1 calc R . .
C50 C -0.1397(4) -0.00921(19) 0.1902(3) 0.039(2) Uani 1 1 d . . .
H50A H -0.1227 -0.0335 0.2027 0.058 Uiso 1 1 calc R . .
H50B H -0.1565 -0.0070 0.1437 0.058 Uiso 1 1 calc R . .
H50C H -0.1956 -0.0022 0.2032 0.058 Uiso 1 1 calc R . .
C51 C 0.2288(4) 0.02850(19) 0.4283(3) 0.0314(19) Uani 1 1 d . . .
H51A H 0.2699 0.0254 0.4005 0.038 Uiso 1 1 calc R . .
H51B H 0.2554 0.0133 0.4662 0.038 Uiso 1 1 calc R . .
C52 C 0.2343(5) 0.0664(2) 0.4499(3) 0.045(2) Uani 1 1 d . . .
H52A H 0.2129 0.0817 0.4124 0.068 Uiso 1 1 calc R . .
H52B H 0.3016 0.0721 0.4749 0.068 Uiso 1 1 calc R . .
H52C H 0.1922 0.0698 0.4763 0.068 Uiso 1 1 calc R . .
C53 C 0.1185(4) 0.06356(17) 0.2579(3) 0.0185(16) Uani 1 1 d . . .
H53 H 0.0576 0.0740 0.2544 0.022 Uiso 1 1 calc R . .
C54 C 0.1463(4) 0.11085(18) 0.1977(3) 0.0196(16) Uani 1 1 d . . .
C55 C 0.1577(4) 0.14025(18) 0.2379(3) 0.0191(16) Uani 1 1 d . . .
C56 C 0.1332(4) 0.17306(18) 0.2103(3) 0.0236(17) Uani 1 1 d . . .
H56 H 0.1419 0.1931 0.2369 0.028 Uiso 1 1 calc R . .
C57 C 0.0960(4) 0.1769(2) 0.1443(3) 0.0310(19) Uani 1 1 d . . .
H57 H 0.0807 0.1995 0.1261 0.037 Uiso 1 1 calc R . .
C58 C 0.0814(5) 0.1482(2) 0.1056(3) 0.0307(19) Uani 1 1 d . . .
H58 H 0.0555 0.1511 0.0606 0.037 Uiso 1 1 calc R . .
C59 C 0.1038(4) 0.11470(19) 0.1308(3) 0.0219(17) Uani 1 1 d . . .
C60 C 0.1896(4) 0.13555(17) 0.3101(3) 0.0190(16) Uani 1 1 d . . .
H60A H 0.2509 0.1220 0.3233 0.023 Uiso 1 1 calc R . .
H60B H 0.1397 0.1214 0.3208 0.023 Uiso 1 1 calc R . .
C61 C 0.2057(4) 0.16925(18) 0.3498(3) 0.0299(18) Uani 1 1 d . . .
H61A H 0.2567 0.1832 0.3410 0.045 Uiso 1 1 calc R . .
H61B H 0.2258 0.1633 0.3953 0.045 Uiso 1 1 calc R . .
H61C H 0.1451 0.1827 0.3383 0.045 Uiso 1 1 calc R . .
C62 C 0.0755(4) 0.08260(19) 0.0890(3) 0.0298(18) Uani 1 1 d . . .
H62A H 0.1201 0.0631 0.1084 0.036 Uiso 1 1 calc R . .
H62B H 0.0818 0.0876 0.0465 0.036 Uiso 1 1 calc R . .
C63 C -0.0296(5) 0.0717(2) 0.0811(3) 0.051(2) Uani 1 1 d . . .
H63A H -0.0365 0.0677 0.1232 0.077 Uiso 1 1 calc R . .
H63B H -0.0452 0.0501 0.0559 0.077 Uiso 1 1 calc R . .
H63C H -0.0742 0.0903 0.0590 0.077 Uiso 1 1 calc R . .
C64 C 0.8435(4) -0.28016(17) 0.2874(3) 0.0136(15) Uani 1 1 d . . .
C65 C 0.8828(4) -0.27790(18) 0.3545(3) 0.0204(16) Uani 1 1 d . . .
C66 C 0.9132(4) -0.3086(2) 0.3897(3) 0.0264(18) Uani 1 1 d . . .
H66 H 0.9379 -0.3075 0.4350 0.032 Uiso 1 1 calc R . .
C67 C 0.9079(4) -0.34057(19) 0.3594(3) 0.0252(17) Uani 1 1 d . . .
H67 H 0.9286 -0.3612 0.3839 0.030 Uiso 1 1 calc R . .
C68 C 0.8729(4) -0.34246(17) 0.2940(3) 0.0203(16) Uani 1 1 d . . .
H68 H 0.8700 -0.3645 0.2738 0.024 Uiso 1 1 calc R . .
C69 C 0.8414(4) -0.31273(18) 0.2565(3) 0.0184(16) Uani 1 1 d . . .
C70 C 0.8994(4) -0.24246(18) 0.3866(3) 0.0254(17) Uani 1 1 d . . .
H70A H 0.8963 -0.2449 0.4305 0.030 Uiso 1 1 calc R . .
H70B H 0.8466 -0.2264 0.3629 0.030 Uiso 1 1 calc R . .
C71 C 0.9970(4) -0.22652(19) 0.3896(3) 0.0334(19) Uani 1 1 d . . .
H71A H 1.0497 -0.2420 0.4141 0.050 Uiso 1 1 calc R . .
H71B H 1.0040 -0.2036 0.4105 0.050 Uiso 1 1 calc R . .
H71C H 1.0001 -0.2237 0.3462 0.050 Uiso 1 1 calc R . .
C72 C 0.8100(4) -0.31448(17) 0.1840(3) 0.0215(16) Uani 1 1 d . . .
H72A H 0.8571 -0.3010 0.1694 0.026 Uiso 1 1 calc R . .
H72B H 0.7460 -0.3028 0.1668 0.026 Uiso 1 1 calc R . .
C73 C 0.8017(4) -0.35122(18) 0.1551(3) 0.0296(18) Uani 1 1 d . . .
H73A H 0.8653 -0.3628 0.1701 0.044 Uiso 1 1 calc R . .
H73B H 0.7803 -0.3495 0.1084 0.044 Uiso 1 1 calc R . .
H73C H 0.7542 -0.3649 0.1683 0.044 Uiso 1 1 calc R . .
C74 C 0.8592(4) -0.23935(17) 0.2122(3) 0.0182(16) Uani 1 1 d . . .
H74 H 0.9201 -0.2501 0.2165 0.022 Uiso 1 1 calc R . .
C75 C 0.8841(4) -0.20740(17) 0.1291(3) 0.0219(16) Uani 1 1 d . . .
C76 C 0.8449(5) -0.2155(2) 0.0642(3) 0.035(2) Uani 1 1 d . . .
C77 C 0.9015(6) -0.2077(2) 0.0246(3) 0.050(2) Uani 1 1 d . . .
H77 H 0.8773 -0.2129 -0.0198 0.060 Uiso 1 1 calc R . .
C78 C 0.9915(5) -0.1925(2) 0.0498(4) 0.050(2) Uani 1 1 d . . .
H78 H 1.0289 -0.1876 0.0225 0.060 Uiso 1 1 calc R . .
C79 C 1.0289(5) -0.1842(2) 0.1139(4) 0.040(2) Uani 1 1 d . . .
H79 H 1.0905 -0.1730 0.1298 0.048 Uiso 1 1 calc R . .
C80 C 0.9767(5) -0.19205(19) 0.1552(3) 0.0333(19) Uani 1 1 d . . .
C81 C 0.7483(4) -0.2350(2) 0.0375(3) 0.039(2) Uani 1 1 d . . .
H81A H 0.7445 -0.2458 -0.0039 0.047 Uiso 1 1 calc R . .
H81B H 0.7450 -0.2539 0.0673 0.047 Uiso 1 1 calc R . .
C82 C 0.6630(5) -0.2102(2) 0.0284(3) 0.052(2) Uani 1 1 d . . .
H82A H 0.6735 -0.1961 0.0671 0.079 Uiso 1 1 calc R . .
H82B H 0.6029 -0.2237 0.0201 0.079 Uiso 1 1 calc R . .
H82C H 0.6577 -0.1947 -0.0080 0.079 Uiso 1 1 calc R . .
C83 C 1.0168(5) -0.18433(19) 0.2252(4) 0.040(2) Uani 1 1 d . . .
H83A H 0.9631 -0.1753 0.2393 0.048 Uiso 1 1 calc R . .
H83B H 1.0386 -0.2067 0.2479 0.048 Uiso 1 1 calc R . .
C84 C 1.0995(5) -0.1589(2) 0.2461(4) 0.056(2) Uani 1 1 d . . .
H84C H 1.1556 -0.1683 0.2359 0.084 Uiso 1 1 calc R . .
H84B H 1.1172 -0.1552 0.2923 0.084 Uiso 1 1 calc R . .
H84A H 1.0798 -0.1366 0.2238 0.084 Uiso 1 1 calc R . .
C85 C 0.5392(4) -0.23824(17) 0.3173(3) 0.0203(16) Uani 1 1 d . . .
C86 C 0.4393(4) -0.22935(17) 0.2884(3) 0.0239(17) Uani 1 1 d . . .
C87 C 0.3880(5) -0.21857(19) 0.3276(4) 0.036(2) Uani 1 1 d . . .
H87 H 0.3212 -0.2125 0.3095 0.044 Uiso 1 1 calc R . .
C88 C 0.4325(5) -0.2163(2) 0.3936(4) 0.042(2) Uani 1 1 d . . .
H88 H 0.3965 -0.2079 0.4197 0.051 Uiso 1 1 calc R . .
C89 C 0.5262(5) -0.22599(19) 0.4207(3) 0.0339(19) Uani 1 1 d . . .
H89 H 0.5548 -0.2247 0.4658 0.041 Uiso 1 1 calc R . .
C90 C 0.5821(4) -0.23792(18) 0.3837(3) 0.0241(17) Uani 1 1 d . . .
C91 C 0.6808(4) -0.2527(2) 0.4157(3) 0.0280(18) Uani 1 1 d . . .
H91A H 0.7165 -0.2371 0.4512 0.034 Uiso 1 1 calc R . .
H91B H 0.7172 -0.2534 0.3847 0.034 Uiso 1 1 calc R . .
C92 C 0.6772(5) -0.2893(2) 0.4419(4) 0.053(2) Uani 1 1 d . . .
H92A H 0.6431 -0.2886 0.4737 0.080 Uiso 1 1 calc R . .
H92B H 0.7436 -0.2979 0.4620 0.080 Uiso 1 1 calc R . .
H92C H 0.6426 -0.3049 0.4069 0.080 Uiso 1 1 calc R . .
C93 C 0.3921(4) -0.23383(18) 0.2171(3) 0.0260(17) Uani 1 1 d . . .
H93B H 0.3938 -0.2590 0.2068 0.031 Uiso 1 1 calc R . .
H93A H 0.4321 -0.2213 0.1952 0.031 Uiso 1 1 calc R . .
C94 C 0.2863(4) -0.2209(2) 0.1890(3) 0.040(2) Uani 1 1 d . . .
H94A H 0.2446 -0.2342 0.2081 0.060 Uiso 1 1 calc R . .
H94B H 0.2638 -0.2244 0.1427 0.060 Uiso 1 1 calc R . .
H94C H 0.2831 -0.1960 0.1986 0.060 Uiso 1 1 calc R . .
C95 C 0.5698(4) -0.28374(18) 0.2535(3) 0.0184(16) Uani 1 1 d . . .
H95 H 0.5302 -0.2986 0.2692 0.022 Uiso 1 1 calc R . .
C96 C 0.5795(4) -0.32793(19) 0.1840(3) 0.0211(16) Uani 1 1 d . . .
C97 C 0.5448(4) -0.33186(18) 0.1173(3) 0.0230(17) Uani 1 1 d . . .
C98 C 0.5220(5) -0.3646(2) 0.0911(3) 0.034(2) Uani 1 1 d . . .
H98 H 0.4958 -0.3668 0.0460 0.041 Uiso 1 1 calc R . .
C99 C 0.5358(4) -0.39459(19) 0.1282(3) 0.0296(18) Uani 1 1 d . . .
H99 H 0.5191 -0.4169 0.1091 0.035 Uiso 1 1 calc R . .
C100 C 0.5748(4) -0.39105(18) 0.1939(3) 0.0272(18) Uani 1 1 d . . .
H100 H 0.5876 -0.4115 0.2196 0.033 Uiso 1 1 calc R . .
C101 C 0.5964(4) -0.35806(18) 0.2242(3) 0.0193(16) Uani 1 1 d . . .
C102 C 0.5317(4) -0.2995(2) 0.0740(3) 0.0329(19) Uani 1 1 d . . .
H10E H 0.5902 -0.2845 0.0901 0.039 Uiso 1 1 calc R . .
H10D H 0.5275 -0.3073 0.0304 0.039 Uiso 1 1 calc R . .
C103 C 0.4422(5) -0.27776(19) 0.0701(3) 0.038(2) Uani 1 1 d . . .
H10F H 0.3837 -0.2922 0.0535 0.057 Uiso 1 1 calc R . .
H10G H 0.4383 -0.2578 0.0415 0.057 Uiso 1 1 calc R . .
H10H H 0.4468 -0.2692 0.1128 0.057 Uiso 1 1 calc R . .
C104 C 0.6377(4) -0.35495(17) 0.2964(3) 0.0231(16) Uani 1 1 d . . .
H10J H 0.5837 -0.3496 0.3132 0.028 Uiso 1 1 calc R . .
H10I H 0.6832 -0.3349 0.3069 0.028 Uiso 1 1 calc R . .
C105 C 0.6915(4) -0.38748(17) 0.3309(3) 0.0320(18) Uani 1 1 d . . .
H10K H 0.6448 -0.4066 0.3271 0.048 Uiso 1 1 calc R . .
H10L H 0.7233 -0.3820 0.3762 0.048 Uiso 1 1 calc R . .
H10M H 0.7406 -0.3946 0.3116 0.048 Uiso 1 1 calc R . .
C106 C 0.7793(4) -0.15310(17) 0.2910(3) 0.0185(16) Uani 1 1 d . . .
C107 C 0.8156(4) -0.13296(16) 0.2503(3) 0.0165(15) Uani 1 1 d . . .
C108 C 0.8953(4) -0.11202(17) 0.2791(3) 0.0206(16) Uani 1 1 d . . .
H108 H 0.9214 -0.0981 0.2528 0.025 Uiso 1 1 calc R . .
C109 C 0.9383(4) -0.11051(18) 0.3445(3) 0.0251(17) Uani 1 1 d . . .
H109 H 0.9933 -0.0960 0.3628 0.030 Uiso 1 1 calc R . .
C110 C 0.9003(4) -0.13038(19) 0.3829(3) 0.0280(18) Uani 1 1 d . . .
H110 H 0.9304 -0.1296 0.4279 0.034 Uiso 1 1 calc R . .
C111 C 0.8193(4) -0.15153(16) 0.3577(3) 0.0173(15) Uani 1 1 d . . .
C112 C 0.7669(4) -0.13360(17) 0.1799(3) 0.0256(17) Uani 1 1 d . . .
H11A H 0.7000 -0.1244 0.1709 0.031 Uiso 1 1 calc R . .
H11B H 0.7613 -0.1583 0.1656 0.031 Uiso 1 1 calc R . .
C113 C 0.8168(5) -0.11284(19) 0.1394(3) 0.038(2) Uani 1 1 d . . .
H11C H 0.8138 -0.0878 0.1480 0.058 Uiso 1 1 calc R . .
H11D H 0.7833 -0.1174 0.0940 0.058 Uiso 1 1 calc R . .
H11E H 0.8849 -0.1201 0.1504 0.058 Uiso 1 1 calc R . .
C114 C 0.7730(5) -0.16924(18) 0.4009(3) 0.0304(18) Uani 1 1 d . . .
H11F H 0.8239 -0.1813 0.4354 0.036 Uiso 1 1 calc R . .
H11G H 0.7269 -0.1872 0.3764 0.036 Uiso 1 1 calc R . .
C115 C 0.7185(5) -0.1438(2) 0.4309(3) 0.040(2) Uani 1 1 d . . .
H11H H 0.7630 -0.1254 0.4536 0.061 Uiso 1 1 calc R . .
H11I H 0.6936 -0.1565 0.4610 0.061 Uiso 1 1 calc R . .
H11J H 0.6641 -0.1334 0.3973 0.061 Uiso 1 1 calc R . .
C116 C 0.6093(4) -0.15501(18) 0.2403(3) 0.0228(16) Uani 1 1 d . . .
H116 H 0.6087 -0.1309 0.2507 0.027 Uiso 1 1 calc R . .
C117 C 0.4431(4) -0.14965(17) 0.1835(3) 0.0214(16) Uani 1 1 d . . .
C118 C 0.3913(4) -0.14968(18) 0.1176(3) 0.0232(17) Uani 1 1 d . . .
C119 C 0.3016(4) -0.13214(19) 0.0964(3) 0.0320(19) Uani 1 1 d . . .
H119 H 0.2664 -0.1315 0.0520 0.038 Uiso 1 1 calc R . .
C120 C 0.2645(4) -0.11609(18) 0.1382(3) 0.0303(18) Uani 1 1 d . . .
H120 H 0.2032 -0.1047 0.1229 0.036 Uiso 1 1 calc R . .
C121 C 0.3150(4) -0.11617(18) 0.2026(3) 0.0302(18) Uani 1 1 d . . .
H121 H 0.2881 -0.1047 0.2313 0.036 Uiso 1 1 calc R . .
C122 C 0.4044(4) -0.13266(17) 0.2262(3) 0.0242(17) Uani 1 1 d . . .
C123 C 0.4330(4) -0.16625(19) 0.0702(3) 0.0304(19) Uani 1 1 d . . .
H12F H 0.3792 -0.1747 0.0330 0.036 Uiso 1 1 calc R . .
H12G H 0.4730 -0.1867 0.0903 0.036 Uiso 1 1 calc R . .
C124 C 0.4955(5) -0.1408(2) 0.0473(3) 0.045(2) Uani 1 1 d . . .
H12H H 0.4549 -0.1215 0.0241 0.068 Uiso 1 1 calc R . .
H12I H 0.5246 -0.1529 0.0188 0.068 Uiso 1 1 calc R . .
H12J H 0.5471 -0.1315 0.0841 0.068 Uiso 1 1 calc R . .
C125 C 0.4570(5) -0.1325(2) 0.2981(3) 0.035(2) Uani 1 1 d . . .
H12A H 0.4875 -0.1558 0.3101 0.042 Uiso 1 1 calc R . .
H12B H 0.5103 -0.1152 0.3070 0.042 Uiso 1 1 calc R . .
C126 C 0.3990(6) -0.1249(2) 0.3397(3) 0.063(3) Uani 1 1 d . . .
H12C H 0.3810 -0.1001 0.3360 0.094 Uiso 1 1 calc R . .
H12D H 0.4371 -0.1301 0.3840 0.094 Uiso 1 1 calc R . .
H12E H 0.3399 -0.1392 0.3270 0.094 Uiso 1 1 calc R . .
C127 C 0.7605(6) -0.4382(2) 0.0354(4) 0.065(3) Uani 1 1 d . . .
H12K H 0.7849 -0.4481 0.0025 0.097 Uiso 1 1 calc R . .
H12L H 0.7281 -0.4566 0.0522 0.097 Uiso 1 1 calc R . .
H12M H 0.8150 -0.4287 0.0702 0.097 Uiso 1 1 calc R . .
C128 C 0.6894(5) -0.4096(2) 0.0068(4) 0.050(2) Uani 1 1 d . . .
H12N H 0.6363 -0.4188 -0.0301 0.059 Uiso 1 1 calc R . .
H12O H 0.6606 -0.4008 0.0389 0.059 Uiso 1 1 calc R . .
C129 C 0.6793(5) -0.3540(2) -0.0404(4) 0.052(2) Uani 1 1 d . . .
H12P H 0.6477 -0.3449 -0.0100 0.063 Uiso 1 1 calc R . .
H12Q H 0.6275 -0.3618 -0.0794 0.063 Uiso 1 1 calc R . .
C130 C 0.7366(5) -0.3258(2) -0.0573(4) 0.056(2) Uani 1 1 d . . .
H13A H 0.7900 -0.3189 -0.0192 0.085 Uiso 1 1 calc R . .
H13B H 0.6944 -0.3056 -0.0736 0.085 Uiso 1 1 calc R . .
H13C H 0.7632 -0.3342 -0.0902 0.085 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N3 Bi1 N5 95.48(17) . . ?
N3 Bi1 N1 95.10(18) . . ?
N5 Bi1 N1 95.85(17) . . ?
N3 Bi1 N4 52.92(16) . . ?
N5 Bi1 N4 84.37(16) . . ?
N1 Bi1 N4 147.71(16) . . ?
N3 Bi1 N2 84.71(16) . . ?
N5 Bi1 N2 148.32(16) . . ?
N1 Bi1 N2 52.74(15) . . ?
N4 Bi1 N2 119.18(14) . . ?
N7 Bi2 N9 96.01(17) . . ?
N7 Bi2 N11 96.49(17) . . ?
N9 Bi2 N11 94.27(18) . . ?
N7 Bi2 N10 82.82(16) . . ?
N9 Bi2 N10 53.07(17) . . ?
N11 Bi2 N10 146.77(16) . . ?
C129 O1 C128 114.4(6) . . ?
C11 N1 C1 115.8(5) . . ?
C11 N1 Bi1 103.8(4) . . ?
C1 N1 Bi1 133.3(4) . . ?
C11 N2 C12 119.3(5) . . ?
C11 N2 Bi1 83.1(4) . . ?
C12 N2 Bi1 156.6(4) . . ?
C32 N3 C22 114.6(5) . . ?
C32 N3 Bi1 104.4(4) . . ?
C22 N3 Bi1 134.7(4) . . ?
C32 N4 C33 121.2(5) . . ?
C32 N4 Bi1 82.8(4) . . ?
C33 N4 Bi1 155.0(4) . . ?
C53 N5 C54 116.2(5) . . ?
C53 N5 Bi1 104.6(4) . . ?
C54 N5 Bi1 131.7(4) . . ?
C53 N6 C43 120.2(5) . . ?
C74 N7 C64 114.9(5) . . ?
C74 N7 Bi2 105.2(4) . . ?
C64 N7 Bi2 132.5(4) . . ?
C74 N8 C75 117.5(5) . . ?
C95 N9 C85 115.3(5) . . ?
C95 N9 Bi2 103.9(4) . . ?
C85 N9 Bi2 134.3(4) . . ?
C95 N10 C96 118.1(6) . . ?
C95 N10 Bi2 84.0(4) . . ?
C96 N10 Bi2 156.7(4) . . ?
C116 N11 C106 114.6(5) . . ?
C116 N11 Bi2 104.5(4) . . ?
C106 N11 Bi2 134.2(4) . . ?
C116 N12 C117 118.5(5) . . ?
C2 C1 C6 121.4(6) . . ?
C2 C1 N1 120.0(5) . . ?
C6 C1 N1 118.5(6) . . ?
C1 C2 C3 117.6(6) . . ?
C1 C2 C7 120.6(5) . . ?
C3 C2 C7 121.7(6) . . ?
C4 C3 C2 121.7(7) . . ?
C5 C4 C3 120.0(6) . . ?
C4 C5 C6 121.0(6) . . ?
C1 C6 C5 118.1(6) . . ?
C1 C6 C9 121.8(5) . . ?
C5 C6 C9 119.8(6) . . ?
C2 C7 C8 117.2(5) . . ?
C6 C9 C10 112.0(6) . . ?
N2 C11 N1 119.2(6) . . ?
C17 C12 C13 121.1(5) . . ?
C17 C12 N2 123.0(5) . . ?
C13 C12 N2 115.6(5) . . ?
C14 C13 C12 117.4(6) . . ?
C14 C13 C18 120.8(5) . . ?
C12 C13 C18 121.8(5) . . ?
C15 C14 C13 121.7(6) . . ?
C14 C15 C16 119.7(6) . . ?
C15 C16 C17 122.0(6) . . ?
C16 C17 C12 118.0(5) . . ?
C16 C17 C20 120.3(6) . . ?
C12 C17 C20 121.7(5) . . ?
C13 C18 C19 112.6(6) . . ?
C21 C20 C17 116.1(5) . . ?
C23 C22 C27 121.5(6) . . ?
C23 C22 N3 118.9(5) . . ?
C27 C22 N3 119.6(5) . . ?
C22 C23 C24 117.8(6) . . ?
C22 C23 C28 121.4(6) . . ?
C24 C23 C28 120.4(6) . . ?
C25 C24 C23 121.7(6) . . ?
C26 C25 C24 119.6(6) . . ?
C25 C26 C27 121.2(6) . . ?
C26 C27 C22 118.1(6) . . ?
C26 C27 C30 121.7(5) . . ?
C22 C27 C30 120.2(5) . . ?
C23 C28 C29 111.1(5) . . ?
C27 C30 C31 115.3(5) . . ?
N4 C32 N3 118.8(6) . . ?
C34 C33 C38 120.9(6) . . ?
C34 C33 N4 116.5(6) . . ?
C38 C33 N4 122.4(6) . . ?
C35 C34 C33 119.4(7) . . ?
C35 C34 C39 122.4(6) . . ?
C33 C34 C39 118.2(6) . . ?
C36 C35 C34 120.5(7) . . ?
C35 C36 C37 119.7(7) . . ?
C36 C37 C38 122.1(6) . . ?
C37 C38 C33 117.3(6) . . ?
C37 C38 C41 120.6(6) . . ?
C33 C38 C41 122.1(6) . . ?
C40 C39 C34 115.4(6) . . ?
C38 C41 C42 115.7(6) . . ?
C48 C43 C44 120.9(6) . . ?
C48 C43 N6 117.0(5) . . ?
C44 C43 N6 122.1(6) . . ?
C45 C44 C43 117.8(6) . . ?
C45 C44 C49 120.2(6) . . ?
C43 C44 C49 121.9(6) . . ?
C46 C45 C44 121.2(6) . . ?
C45 C46 C47 120.3(6) . . ?
C48 C47 C46 120.5(6) . . ?
C47 C48 C43 119.3(6) . . ?
C47 C48 C51 119.1(6) . . ?
C43 C48 C51 121.5(6) . . ?
C44 C49 C50 116.8(6) . . ?
C48 C51 C52 113.1(6) . . ?
N6 C53 N5 121.5(6) . . ?
C55 C54 C59 120.0(6) . . ?
C55 C54 N5 120.2(6) . . ?
C59 C54 N5 119.8(6) . . ?
C56 C55 C54 118.8(6) . . ?
C56 C55 C60 121.0(6) . . ?
C54 C55 C60 120.1(6) . . ?
C55 C56 C57 120.8(7) . . ?
C58 C57 C56 120.2(7) . . ?
C57 C58 C59 121.3(7) . . ?
C58 C59 C54 118.7(6) . . ?
C58 C59 C62 121.3(6) . . ?
C54 C59 C62 119.7(6) . . ?
C55 C60 C61 116.0(5) . . ?
C59 C62 C63 110.8(5) . . ?
C65 C64 C69 120.0(6) . . ?
C65 C64 N7 118.4(6) . . ?
C69 C64 N7 121.5(5) . . ?
C66 C65 C64 118.9(6) . . ?
C66 C65 C70 121.1(6) . . ?
C64 C65 C70 119.9(6) . . ?
C67 C66 C65 120.8(6) . . ?
C68 C67 C66 120.0(6) . . ?
C67 C68 C69 121.6(6) . . ?
C68 C69 C64 118.5(6) . . ?
C68 C69 C72 121.4(6) . . ?
C64 C69 C72 120.0(6) . . ?
C65 C70 C71 112.7(5) . . ?
C69 C72 C73 115.9(5) . . ?
N8 C74 N7 121.2(6) . . ?
C76 C75 C80 122.3(6) . . ?
C76 C75 N8 116.5(6) . . ?
C80 C75 N8 121.2(6) . . ?
C75 C76 C77 117.6(7) . . ?
C75 C76 C81 121.7(6) . . ?
C77 C76 C81 120.5(7) . . ?
C78 C77 C76 120.2(7) . . ?
C77 C78 C79 121.7(7) . . ?
C78 C79 C80 120.2(7) . . ?
C79 C80 C75 117.9(7) . . ?
C79 C80 C83 121.4(7) . . ?
C75 C80 C83 120.7(6) . . ?
C82 C81 C76 110.8(7) . . ?
C84 C83 C80 117.1(6) . . ?
C90 C85 C86 121.1(6) . . ?
C90 C85 N9 119.5(5) . . ?
C86 C85 N9 119.2(5) . . ?
C87 C86 C85 117.8(6) . . ?
C87 C86 C93 122.3(6) . . ?
C85 C86 C93 119.8(5) . . ?
C86 C87 C88 120.9(6) . . ?
C89 C88 C87 120.8(7) . . ?
C88 C89 C90 121.2(6) . . ?
C85 C90 C89 118.0(6) . . ?
C85 C90 C91 122.2(6) . . ?
C89 C90 C91 119.6(6) . . ?
C90 C91 C92 112.6(5) . . ?
C86 C93 C94 116.3(5) . . ?
N10 C95 N9 118.0(6) . . ?
C97 C96 N10 117.4(6) . . ?
C97 C96 C101 119.9(6) . . ?
N10 C96 C101 122.5(6) . . ?
C98 C97 C96 119.7(7) . . ?
C98 C97 C102 120.4(6) . . ?
C96 C97 C102 119.9(6) . . ?
C97 C98 C99 122.4(7) . . ?
C100 C99 C98 118.1(7) . . ?
C99 C100 C101 122.5(6) . . ?
C100 C101 C96 117.2(6) . . ?
C100 C101 C104 121.3(6) . . ?
C96 C101 C104 121.4(6) . . ?
C103 C102 C97 114.1(6) . . ?
C101 C104 C105 115.2(5) . . ?
C111 C106 C107 122.3(6) . . ?
C111 C106 N11 118.3(5) . . ?
C107 C106 N11 119.2(5) . . ?
C108 C107 C106 116.9(5) . . ?
C108 C107 C112 122.5(6) . . ?
C106 C107 C112 120.6(5) . . ?
C109 C108 C107 122.5(6) . . ?
C110 C109 C108 119.0(6) . . ?
C109 C110 C111 121.9(6) . . ?
C110 C111 C106 117.4(6) . . ?
C110 C111 C114 120.2(6) . . ?
C106 C111 C114 122.2(5) . . ?
C107 C112 C113 116.4(5) . . ?
C111 C114 C115 112.9(6) . . ?
N12 C116 N11 120.2(6) . . ?
C122 C117 C118 120.0(5) . . ?
C122 C117 N12 123.1(5) . . ?
C118 C117 N12 116.8(6) . . ?
C119 C118 C117 118.4(6) . . ?
C119 C118 C123 120.3(6) . . ?
C117 C118 C123 121.2(5) . . ?
C120 C119 C118 121.1(6) . . ?
C119 C120 C121 120.5(6) . . ?
C120 C121 C122 120.9(6) . . ?
C121 C122 C117 119.1(6) . . ?
C121 C122 C125 119.1(6) . . ?
C117 C122 C125 121.8(5) . . ?
C118 C123 C124 112.1(6) . . ?
C126 C125 C122 117.3(6) . . ?
O1 C128 C127 109.1(6) . . ?
O1 C129 C130 111.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 N3 2.255(5) . ?
Bi1 N5 2.261(5) . ?
Bi1 N1 2.275(5) . ?
Bi1 N4 2.751(5) . ?
Bi1 N2 2.762(5) . ?
Bi2 N7 2.257(5) . ?
Bi2 N9 2.266(5) . ?
Bi2 N11 2.279(5) . ?
Bi2 N10 2.751(5) . ?
O1 C129 1.391(8) . ?
O1 C128 1.409(9) . ?
N1 C11 1.347(7) . ?
N1 C1 1.438(7) . ?
N2 C11 1.297(7) . ?
N2 C12 1.415(7) . ?
N3 C32 1.337(7) . ?
N3 C22 1.453(7) . ?
N4 C32 1.305(7) . ?
N4 C33 1.413(8) . ?
N5 C53 1.352(7) . ?
N5 C54 1.423(8) . ?
N6 C53 1.296(7) . ?
N6 C43 1.415(7) . ?
N7 C74 1.347(7) . ?
N7 C64 1.433(7) . ?
N8 C74 1.283(7) . ?
N8 C75 1.439(7) . ?
N9 C95 1.369(7) . ?
N9 C85 1.436(7) . ?
N10 C95 1.294(7) . ?
N10 C96 1.407(8) . ?
N11 C116 1.357(7) . ?
N11 C106 1.449(7) . ?
N12 C116 1.296(7) . ?
N12 C117 1.430(7) . ?
C1 C2 1.400(8) . ?
C1 C6 1.402(8) . ?
C2 C3 1.402(8) . ?
C2 C7 1.504(8) . ?
C3 C4 1.376(9) . ?
C4 C5 1.366(9) . ?
C5 C6 1.409(8) . ?
C6 C9 1.496(8) . ?
C7 C8 1.525(8) . ?
C9 C10 1.535(8) . ?
C12 C17 1.406(8) . ?
C12 C13 1.415(7) . ?
C13 C14 1.412(8) . ?
C13 C18 1.503(8) . ?
C14 C15 1.368(9) . ?
C15 C16 1.375(8) . ?
C16 C17 1.394(8) . ?
C17 C20 1.513(8) . ?
C18 C19 1.530(9) . ?
C20 C21 1.501(8) . ?
C22 C23 1.390(8) . ?
C22 C27 1.418(8) . ?
C23 C24 1.402(8) . ?
C23 C28 1.497(8) . ?
C24 C25 1.384(8) . ?
C25 C26 1.379(8) . ?
C26 C27 1.393(8) . ?
C27 C30 1.523(8) . ?
C28 C29 1.518(9) . ?
C30 C31 1.535(7) . ?
C33 C34 1.401(8) . ?
C33 C38 1.411(8) . ?
C34 C35 1.388(9) . ?
C34 C39 1.545(9) . ?
C35 C36 1.380(9) . ?
C36 C37 1.383(9) . ?
C37 C38 1.391(8) . ?
C38 C41 1.503(8) . ?
C39 C40 1.479(8) . ?
C41 C42 1.535(8) . ?
C43 C48 1.387(8) . ?
C43 C44 1.414(8) . ?
C44 C45 1.393(8) . ?
C44 C49 1.504(8) . ?
C45 C46 1.366(8) . ?
C46 C47 1.386(8) . ?
C47 C48 1.379(8) . ?
C48 C51 1.508(8) . ?
C49 C50 1.525(8) . ?
C51 C52 1.521(9) . ?
C54 C55 1.410(8) . ?
C54 C59 1.416(8) . ?
C55 C56 1.391(8) . ?
C55 C60 1.523(8) . ?
C56 C57 1.392(8) . ?
C57 C58 1.366(9) . ?
C58 C59 1.393(9) . ?
C59 C62 1.512(9) . ?
C60 C61 1.534(8) . ?
C62 C63 1.535(8) . ?
C64 C65 1.411(8) . ?
C64 C69 1.416(8) . ?
C65 C66 1.399(9) . ?
C65 C70 1.513(8) . ?
C66 C67 1.385(9) . ?
C67 C68 1.372(8) . ?
C68 C69 1.395(8) . ?
C69 C72 1.520(8) . ?
C70 C71 1.523(8) . ?
C72 C73 1.532(8) . ?
C75 C76 1.398(8) . ?
C75 C80 1.409(8) . ?
C76 C77 1.410(9) . ?
C76 C81 1.528(9) . ?
C77 C78 1.374(10) . ?
C78 C79 1.381(10) . ?
C79 C80 1.392(9) . ?
C80 C83 1.498(9) . ?
C81 C82 1.520(9) . ?
C83 C84 1.497(9) . ?
C85 C90 1.398(8) . ?
C85 C86 1.425(8) . ?
C86 C87 1.373(9) . ?
C86 C93 1.513(8) . ?
C87 C88 1.397(9) . ?
C88 C89 1.350(9) . ?
C89 C90 1.399(8) . ?
C90 C91 1.491(8) . ?
C91 C92 1.521(9) . ?
C93 C94 1.541(7) . ?
C96 C97 1.406(8) . ?
C96 C101 1.427(9) . ?
C97 C98 1.374(9) . ?
C97 C102 1.538(9) . ?
C98 C99 1.387(9) . ?
C99 C100 1.385(8) . ?
C100 C101 1.416(8) . ?
C101 C104 1.519(8) . ?
C102 C103 1.522(8) . ?
C104 C105 1.536(8) . ?
C106 C111 1.401(8) . ?
C106 C107 1.408(8) . ?
C107 C108 1.382(8) . ?
C107 C112 1.489(8) . ?
C108 C109 1.380(8) . ?
C109 C110 1.377(9) . ?
C110 C111 1.388(8) . ?
C111 C114 1.495(8) . ?
C112 C113 1.539(8) . ?
C114 C115 1.530(9) . ?
C117 C122 1.402(8) . ?
C117 C118 1.409(8) . ?
C118 C119 1.404(8) . ?
C118 C123 1.506(8) . ?
C119 C120 1.355(9) . ?
C120 C121 1.378(8) . ?
C121 C122 1.386(8) . ?
C122 C125 1.527(8) . ?
C123 C124 1.523(9) . ?
C125 C126 1.462(9) . ?
C127 C128 1.497(10) . ?
C129 C130 1.480(10) . ?
