#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/20/4332092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332092
loop_
_publ_author_name
'Balazs, Lucia'
'Breunig, Hans J.'
'Lork, Enno'
'Soran, Albert'
'Silvestru, Cristian'
_publ_section_title
;
 Isomers of a Dibismuthane, R2Bi−BiR2[R = 2,6-(Me2NCH2)2C6H3], and
 Unusual Reactions with Oxygen:  Formation of [R2Bi]2(O2) and
 R‘R‘ ‘Bi [R‘ =
 2-(Me2NCH2)-6-{Me2N(O)CH2}C6H3; R‘ ‘ =
 2-(Me2NCH2)-6-{O(O)C}C6H3]
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2341
_journal_page_last               2346
_journal_paper_doi               10.1021/ic052160n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C48 H76 N8 Bi2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C50 H81 Bi2 N8 O0.5'
_chemical_formula_weight         1220.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.49(2)
_cell_angle_beta                 90.680(10)
_cell_angle_gamma                98.200(10)
_cell_formula_units_Z            4
_cell_length_a                   11.242(2)
_cell_length_b                   21.154(4)
_cell_length_c                   22.509(4)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.463
_cell_measurement_theta_min      1.313
_cell_volume                     5272.1(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28223
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        'random variation +/-2.0'
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.707
_exptl_absorpt_correction_T_max  0.4328
_exptl_absorpt_correction_T_min  0.1076
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'Stuart & walker, Acta Cryst A (1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         24120
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                13941
_reflns_number_total             24120
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic052160nsup4.cif
_cod_data_source_block           lb40
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'refdelF' changed
to 'refdelf' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C50 H81 Bi2 N8 O0.50'
_cod_database_code               4332092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.55728(4) 0.263324(18) 0.131354(19) 0.02653(10) Uani 1 1 d . . .
Bi2 Bi 0.35432(4) 0.162265(18) 0.058748(18) 0.02522(10) Uani 1 1 d . . .
Bi3 Bi 0.19282(4) 0.734594(19) 0.366543(19) 0.02775(11) Uani 1 1 d . . .
Bi4 Bi 0.05070(4) 0.835447(19) 0.438571(19) 0.02806(11) Uani 1 1 d . . .
C1 C 0.5300(9) 0.2387(5) 0.2290(5) 0.029(2) Uani 1 1 d . . .
C2 C 0.5487(9) 0.2859(6) 0.2767(5) 0.033(3) Uani 1 1 d . . .
C3 C 0.5226(12) 0.2708(6) 0.3342(5) 0.044(3) Uani 1 1 d . . .
H3 H 0.5348 0.3034 0.3666 0.054(8) Uiso 1 1 calc R . .
C4 C 0.4795(11) 0.2093(7) 0.3444(6) 0.052(4) Uani 1 1 d . . .
H4 H 0.4549 0.1996 0.3831 0.054(8) Uiso 1 1 calc R . .
C5 C 0.4720(12) 0.1623(7) 0.2988(7) 0.056(4) Uani 1 1 d . . .
H5 H 0.4468 0.1192 0.3068 0.054(8) Uiso 1 1 calc R . .
C6 C 0.4995(10) 0.1744(6) 0.2416(6) 0.039(3) Uani 1 1 d . . .
C7 C 0.6012(11) 0.3549(5) 0.2686(5) 0.042(3) Uani 1 1 d . . .
H7A H 0.5397 0.3757 0.2491 0.061(4) Uiso 1 1 calc R . .
H7B H 0.6210 0.3786 0.3084 0.061(4) Uiso 1 1 calc R . .
N1 N 0.7109(10) 0.3594(5) 0.2323(5) 0.048(3) Uani 1 1 d . . .
C8 C 0.7497(15) 0.4276(6) 0.2256(7) 0.075(5) Uani 1 1 d . . .
H8A H 0.7702 0.4509 0.2649 0.061(4) Uiso 1 1 calc R . .
H8B H 0.6845 0.4454 0.2068 0.061(4) Uiso 1 1 calc R . .
H8C H 0.8204 0.4319 0.2004 0.061(4) Uiso 1 1 calc R . .
C9 C 0.8037(12) 0.3308(7) 0.2593(7) 0.061(4) Uani 1 1 d . . .
H9A H 0.8097 0.3446 0.3022 0.061(4) Uiso 1 1 calc R . .
H9B H 0.8806 0.3443 0.2409 0.061(4) Uiso 1 1 calc R . .
H9C H 0.7841 0.2839 0.2532 0.061(4) Uiso 1 1 calc R . .
C10 C 0.5042(12) 0.1173(5) 0.1921(5) 0.045(3) Uani 1 1 d . . .
H10A H 0.4214 0.0989 0.1784 0.061(4) Uiso 1 1 calc R . .
H10B H 0.5479 0.1335 0.1574 0.061(4) Uiso 1 1 calc R . .
N2 N 0.5626(11) 0.0688(5) 0.2142(5) 0.058(3) Uani 1 1 d . . .
C11 C 0.6896(12) 0.0925(6) 0.2233(7) 0.058(4) Uani 1 1 d . . .
H11A H 0.7241 0.1040 0.1853 0.061(4) Uiso 1 1 calc R . .
H11B H 0.7307 0.0591 0.2382 0.061(4) Uiso 1 1 calc R . .
H11C H 0.7001 0.1305 0.2524 0.061(4) Uiso 1 1 calc R . .
C12 C 0.5461(14) 0.0138(7) 0.1712(8) 0.077(5) Uani 1 1 d . . .
H12A H 0.4618 -0.0061 0.1702 0.061(4) Uiso 1 1 calc R . .
H12B H 0.5976 -0.0171 0.1822 0.061(4) Uiso 1 1 calc R . .
H12C H 0.5676 0.0270 0.1317 0.061(4) Uiso 1 1 calc R . .
C13 C 0.4771(10) 0.3576(5) 0.1353(5) 0.028(2) Uani 1 1 d . . .
C14 C 0.5437(10) 0.4034(5) 0.1025(5) 0.032(3) Uani 1 1 d . . .
C15 C 0.4994(12) 0.4623(5) 0.0973(6) 0.043(3) Uani 1 1 d . . .
H15 H 0.5418 0.4934 0.0746 0.054(8) Uiso 1 1 calc R . .
C16 C 0.3967(14) 0.4744(6) 0.1246(6) 0.059(4) Uani 1 1 d . . .
H16 H 0.3699 0.5146 0.1217 0.054(8) Uiso 1 1 calc R . .
C17 C 0.3313(12) 0.4301(5) 0.1560(5) 0.042(3) Uani 1 1 d . . .
H17 H 0.2578 0.4390 0.1730 0.054(8) Uiso 1 1 calc R . .
C18 C 0.3714(10) 0.3720(5) 0.1633(5) 0.029(2) Uani 1 1 d . . .
C19 C 0.2978(10) 0.3261(5) 0.2013(5) 0.034(3) Uani 1 1 d . . .
H19A H 0.2449 0.2936 0.1747 0.061(4) Uiso 1 1 calc R . .
H19B H 0.3529 0.3033 0.2230 0.061(4) Uiso 1 1 calc R . .
N3 N 0.2241(9) 0.3575(5) 0.2443(4) 0.038(2) Uani 1 1 d . . .
C20 C 0.1404(11) 0.3106(6) 0.2710(6) 0.044(3) Uani 1 1 d . . .
H20A H 0.0920 0.2830 0.2395 0.061(4) Uiso 1 1 calc R . .
H20B H 0.0874 0.3327 0.2974 0.061(4) Uiso 1 1 calc R . .
H20C H 0.1849 0.2843 0.2941 0.061(4) Uiso 1 1 calc R . .
C21 C 0.2998(11) 0.3978(5) 0.2910(5) 0.042(3) Uani 1 1 d . . .
H21A H 0.3735 0.4177 0.2734 0.061(4) Uiso 1 1 calc R . .
H21B H 0.3207 0.3712 0.3218 0.061(4) Uiso 1 1 calc R . .
H21C H 0.2558 0.4313 0.3089 0.061(4) Uiso 1 1 calc R . .
C22 C 0.6622(11) 0.3942(6) 0.0745(6) 0.045(3) Uani 1 1 d . . .
H22A H 0.6998 0.4357 0.0616 0.061(4) Uiso 1 1 calc R . .
H22B H 0.7161 0.3822 0.1053 0.061(4) Uiso 1 1 calc R . .
N4 N 0.6538(9) 0.3458(5) 0.0235(4) 0.039(2) Uani 1 1 d . . .
C23 C 0.7727(11) 0.3342(7) 0.0058(7) 0.058(4) Uani 1 1 d . . .
H23A H 0.8211 0.3749 -0.0017 0.061(4) Uiso 1 1 calc R . .
H23B H 0.7664 0.3046 -0.0307 0.061(4) Uiso 1 1 calc R . .
H23C H 0.8112 0.3154 0.0378 0.061(4) Uiso 1 1 calc R . .
C24 C 0.5870(13) 0.3647(7) -0.0260(6) 0.057(4) Uani 1 1 d . . .
H24A H 0.5758 0.3296 -0.0582 0.061(4) Uiso 1 1 calc R . .
H24B H 0.6317 0.4030 -0.0407 0.061(4) Uiso 1 1 calc R . .
H24C H 0.5083 0.3740 -0.0123 0.061(4) Uiso 1 1 calc R . .
C25 C 0.3887(10) 0.1790(5) -0.0407(5) 0.030(3) Uani 1 1 d . . .
C26 C 0.5046(10) 0.1848(5) -0.0614(5) 0.036(3) Uani 1 1 d . . .
C27 C 0.5276(11) 0.1897(6) -0.1211(6) 0.045(3) Uani 1 1 d . . .
H27 H 0.6079 0.1941 -0.1346 0.054(8) Uiso 1 1 calc R . .
C28 C 0.4326(12) 0.1882(6) -0.1609(6) 0.049(3) Uani 1 1 d . . .
H28 H 0.4484 0.1935 -0.2017 0.054(8) Uiso 1 1 calc R . .
C29 C 0.3185(11) 0.1792(5) -0.1431(5) 0.038(3) Uani 1 1 d . . .
H29 H 0.2543 0.1771 -0.1714 0.054(8) Uiso 1 1 calc R . .
C30 C 0.2933(10) 0.1728(5) -0.0825(5) 0.032(3) Uani 1 1 d . . .
C31 C 0.1651(10) 0.1581(5) -0.0673(5) 0.036(3) Uani 1 1 d . . .
H31A H 0.1442 0.1936 -0.0394 0.061(4) Uiso 1 1 calc R . .
H31B H 0.1152 0.1562 -0.1042 0.061(4) Uiso 1 1 calc R . .
N5 N 0.1353(9) 0.0982(4) -0.0405(4) 0.036(2) Uani 1 1 d . . .
C32 C 0.0050(10) 0.0880(7) -0.0311(6) 0.051(4) Uani 1 1 d . . .
H32A H -0.0188 0.0451 -0.0182 0.061(4) Uiso 1 1 calc R . .
H32B H -0.0380 0.0916 -0.0684 0.061(4) Uiso 1 1 calc R . .
H32C H -0.0152 0.1204 -0.0002 0.061(4) Uiso 1 1 calc R . .
C33 C 0.1649(10) 0.0434(5) -0.0798(6) 0.044(3) Uani 1 1 d . . .
H33A H 0.1291 0.0440 -0.1196 0.061(4) Uiso 1 1 calc R . .
H33B H 0.1330 0.0034 -0.0633 0.061(4) Uiso 1 1 calc R . .
H33C H 0.2524 0.0464 -0.0826 0.061(4) Uiso 1 1 calc R . .
C34 C 0.6141(10) 0.1842(6) -0.0201(5) 0.041(3) Uani 1 1 d . . .
H34A H 0.6874 0.1878 -0.0442 0.061(4) Uiso 1 1 calc R . .
H34B H 0.6216 0.2224 0.0095 0.061(4) Uiso 1 1 calc R . .
N6 N 0.6082(9) 0.1273(5) 0.0113(5) 0.046(3) Uani 1 1 d . . .
C35 C 0.6011(15) 0.0698(7) -0.0327(8) 0.085(6) Uani 1 1 d . . .
H35A H 0.5898 0.0310 -0.0117 0.061(4) Uiso 1 1 calc R . .
H35B H 0.6758 0.0715 -0.0549 0.061(4) Uiso 1 1 calc R . .
H35C H 0.5332 0.0690 -0.0606 0.061(4) Uiso 1 1 calc R . .
C36 C 0.7174(12) 0.1287(7) 0.0478(7) 0.066(5) Uani 1 1 d . . .
H36A H 0.7865 0.1274 0.0218 0.061(4) Uiso 1 1 calc R . .
H36B H 0.7087 0.0914 0.0709 0.061(4) Uiso 1 1 calc R . .
H36C H 0.7300 0.1681 0.0751 0.061(4) Uiso 1 1 calc R . .
C37 C 0.1815(9) 0.2102(4) 0.0762(5) 0.024(2) Uani 1 1 d . . .
C38 C 0.1637(10) 0.2704(5) 0.0618(4) 0.026(2) Uani 1 1 d . . .
C39 C 0.0605(10) 0.2950(5) 0.0837(5) 0.035(3) Uani 1 1 d . . .
H39 H 0.0472 0.3363 0.0745 0.054(8) Uiso 1 1 calc R . .
C40 C -0.0200(11) 0.2615(7) 0.1174(5) 0.046(3) Uani 1 1 d . . .
H40 H -0.0860 0.2803 0.1336 0.054(8) Uiso 1 1 calc R . .
C41 C -0.0054(9) 0.2006(6) 0.1279(5) 0.034(3) Uani 1 1 d . . .
H41 H -0.0652 0.1757 0.1487 0.054(8) Uiso 1 1 calc R . .
C42 C 0.0967(9) 0.1738(5) 0.1083(4) 0.023(2) Uani 1 1 d . . .
C43 C 0.1034(10) 0.1051(5) 0.1202(5) 0.036(3) Uani 1 1 d . . .
H43A H 0.0229 0.0854 0.1317 0.061(4) Uiso 1 1 calc R . .
H43B H 0.1234 0.0812 0.0825 0.061(4) Uiso 1 1 calc R . .
N7 N 0.1919(8) 0.0969(4) 0.1672(4) 0.032(2) Uani 1 1 d . . .
C44 C 0.1570(12) 0.1253(6) 0.2250(6) 0.049(3) Uani 1 1 d . . .
H44A H 0.0781 0.1034 0.2351 0.061(4) Uiso 1 1 calc R . .
H44B H 0.1528 0.1710 0.2229 0.061(4) Uiso 1 1 calc R . .
H44C H 0.2166 0.1204 0.2557 0.061(4) Uiso 1 1 calc R . .
C45 C 0.1914(12) 0.0277(5) 0.1684(6) 0.048(3) Uani 1 1 d . . .
H45A H 0.2501 0.0203 0.1985 0.061(4) Uiso 1 1 calc R . .
H45B H 0.2126 0.0091 0.1291 0.061(4) Uiso 1 1 calc R . .
H45C H 0.1111 0.0076 0.1784 0.061(4) Uiso 1 1 calc R . .
C46 C 0.2454(10) 0.3119(5) 0.0223(5) 0.029(2) Uani 1 1 d . . .
H46A H 0.3127 0.3364 0.0473 0.061(4) Uiso 1 1 calc R . .
H46B H 0.2801 0.2834 -0.0081 0.061(4) Uiso 1 1 calc R . .
N8 N 0.1860(8) 0.3562(4) -0.0075(4) 0.035(2) Uani 1 1 d . . .
C47 C 0.0983(11) 0.3222(6) -0.0543(5) 0.044(3) Uani 1 1 d . . .
H47A H 0.0619 0.3537 -0.0749 0.061(4) Uiso 1 1 calc R . .
H47B H 0.0353 0.2944 -0.0355 0.061(4) Uiso 1 1 calc R . .
H47C H 0.1400 0.2960 -0.0831 0.061(4) Uiso 1 1 calc R . .
C48 C 0.2707(11) 0.4027(6) -0.0344(6) 0.054(4) Uani 1 1 d . . .
H48A H 0.2269 0.4324 -0.0537 0.061(4) Uiso 1 1 calc R . .
H48B H 0.3167 0.3803 -0.0643 0.061(4) Uiso 1 1 calc R . .
H48C H 0.3258 0.4268 -0.0035 0.061(4) Uiso 1 1 calc R . .
C49 C 0.0557(10) 0.6411(5) 0.3645(5) 0.033(3) Uani 1 1 d . . .
C50 C -0.0575(10) 0.6292(5) 0.3375(5) 0.033(3) Uani 1 1 d . . .
C51 C -0.1314(13) 0.5726(6) 0.3467(6) 0.053(4) Uani 1 1 d . . .
H51 H -0.2102 0.5646 0.3294 0.054(8) Uiso 1 1 calc R . .
C52 C -0.0935(15) 0.5280(6) 0.3801(7) 0.072(5) Uani 1 1 d . . .
H52 H -0.1475 0.4909 0.3876 0.054(8) Uiso 1 1 calc R . .
C53 C 0.0244(13) 0.5369(5) 0.4032(6) 0.055(4) Uani 1 1 d . . .
H53 H 0.0541 0.5037 0.4220 0.054(8) Uiso 1 1 calc R . .
C54 C 0.0978(11) 0.5950(5) 0.3982(6) 0.041(3) Uani 1 1 d . . .
C55 C -0.1069(10) 0.6744(5) 0.2973(5) 0.029(3) Uani 1 1 d . . .
H55A H -0.1443 0.7068 0.3225 0.061(4) Uiso 1 1 calc R . .
H55B H -0.0394 0.6974 0.2764 0.061(4) Uiso 1 1 calc R . .
N9 N -0.1968(10) 0.6403(5) 0.2525(4) 0.046(3) Uani 1 1 d . . .
C56 C -0.1409(13) 0.6010(6) 0.2087(6) 0.061(4) Uani 1 1 d . . .
H56A H -0.2010 0.5803 0.1785 0.061(4) Uiso 1 1 calc R . .
H56B H -0.1065 0.5680 0.2283 0.061(4) Uiso 1 1 calc R . .
H56C H -0.0769 0.6277 0.1896 0.061(4) Uiso 1 1 calc R . .
C57 C -0.2506(14) 0.6879(7) 0.2230(7) 0.071(5) Uani 1 1 d . . .
H57A H -0.2786 0.7186 0.2531 0.061(4) Uiso 1 1 calc R . .
H57B H -0.3188 0.6664 0.1976 0.061(4) Uiso 1 1 calc R . .
H57C H -0.1906 0.7106 0.1984 0.061(4) Uiso 1 1 calc R . .
C58 C 0.2213(12) 0.6028(6) 0.4241(5) 0.045(3) Uani 1 1 d . . .
H58A H 0.2362 0.5610 0.4368 0.061(4) Uiso 1 1 calc R . .
H58B H 0.2788 0.6140 0.3925 0.061(4) Uiso 1 1 calc R . .
N10 N 0.2461(9) 0.6510(5) 0.4746(5) 0.045(3) Uani 1 1 d . . .
C59 C 0.3721(12) 0.6585(7) 0.4906(7) 0.062(4) Uani 1 1 d . . .
H59A H 0.3945 0.6166 0.4974 0.061(4) Uiso 1 1 calc R . .
H59B H 0.3880 0.6878 0.5271 0.061(4) Uiso 1 1 calc R . .
H59C H 0.4194 0.6761 0.4581 0.061(4) Uiso 1 1 calc R . .
C60 C 0.1738(13) 0.6316(7) 0.5260(6) 0.063(4) Uani 1 1 d . . .
H60A H 0.1907 0.5896 0.5359 0.061(4) Uiso 1 1 calc R . .
H60B H 0.0881 0.6289 0.5157 0.061(4) Uiso 1 1 calc R . .
H60C H 0.1946 0.6634 0.5605 0.061(4) Uiso 1 1 calc R . .
C61 C 0.1666(9) 0.7605(5) 0.2694(5) 0.028(2) Uani 1 1 d . . .
C62 C 0.1638(10) 0.7107(5) 0.2221(6) 0.036(3) Uani 1 1 d . . .
C63 C 0.1445(10) 0.7259(6) 0.1634(6) 0.043(3) Uani 1 1 d . . .
H63 H 0.1413 0.6932 0.1312 0.054(8) Uiso 1 1 calc R . .
C64 C 0.1303(11) 0.7874(7) 0.1520(6) 0.054(4) Uani 1 1 d . . .
H64 H 0.1104 0.7962 0.1127 0.054(8) Uiso 1 1 calc R . .
C65 C 0.1451(11) 0.8355(7) 0.1975(6) 0.046(3) Uani 1 1 d . . .
H65 H 0.1393 0.8781 0.1891 0.054(8) Uiso 1 1 calc R . .
C66 C 0.1681(10) 0.8238(5) 0.2555(6) 0.038(3) Uani 1 1 d . . .
C67 C 0.1975(13) 0.8805(5) 0.3014(6) 0.050(4) Uani 1 1 d . . .
H67A H 0.1498 0.9141 0.2914 0.061(4) Uiso 1 1 calc R . .
H67B H 0.1711 0.8672 0.3406 0.061(4) Uiso 1 1 calc R . .
N11 N 0.3079(14) 0.9054(12) 0.3065(13) 0.26(2) Uani 1 1 d . . .
C68 C 0.4058(13) 0.8914(8) 0.2813(7) 0.073(5) Uani 1 1 d . . .
H68A H 0.4407 0.9270 0.2592 0.061(4) Uiso 1 1 calc R . .
H68B H 0.3867 0.8524 0.2537 0.061(4) Uiso 1 1 calc R . .
H68C H 0.4636 0.8843 0.3120 0.061(4) Uiso 1 1 calc R . .
C69 C 0.326(2) 0.9639(12) 0.3443(14) 0.27(2) Uani 1 1 d . . .
H69A H 0.2695 0.9919 0.3327 0.061(4) Uiso 1 1 calc R . .
H69B H 0.4088 0.9853 0.3403 0.061(4) Uiso 1 1 calc R . .
H69C H 0.3137 0.9550 0.3858 0.061(4) Uiso 1 1 calc R . .
C70 C 0.1835(13) 0.6430(5) 0.2314(6) 0.050(4) Uani 1 1 d . . .
H70A H 0.1132 0.6219 0.2518 0.061(4) Uiso 1 1 calc R . .
H70B H 0.1883 0.6186 0.1920 0.061(4) Uiso 1 1 calc R . .
N12 N 0.2905(11) 0.6401(5) 0.2660(5) 0.048(3) Uani 1 1 d . . .
C71 C 0.3960(12) 0.6681(7) 0.2376(7) 0.066(4) Uani 1 1 d . . .
H71A H 0.3972 0.6481 0.1965 0.061(4) Uiso 1 1 calc R . .
H71B H 0.4678 0.6608 0.2596 0.061(4) Uiso 1 1 calc R . .
H71C H 0.3952 0.7143 0.2372 0.061(4) Uiso 1 1 calc R . .
C72 C 0.2963(16) 0.5725(6) 0.2744(6) 0.072(5) Uani 1 1 d . . .
H72A H 0.2229 0.5543 0.2933 0.061(4) Uiso 1 1 calc R . .
H72B H 0.3662 0.5698 0.2999 0.061(4) Uiso 1 1 calc R . .
H72C H 0.3036 0.5484 0.2355 0.061(4) Uiso 1 1 calc R . .
C73 C -0.1469(10) 0.7892(5) 0.4143(5) 0.028(2) Uani 1 1 d . . .
C74 C -0.2010(10) 0.8204(5) 0.3717(5) 0.033(3) Uani 1 1 d . . .
C75 C -0.3242(11) 0.7970(6) 0.3539(6) 0.045(3) Uani 1 1 d . . .
H75 H -0.3649 0.8190 0.3269 0.054(8) Uiso 1 1 calc R . .
C76 C -0.3815(10) 0.7441(5) 0.3755(5) 0.037(3) Uani 1 1 d . . .
H76 H -0.4619 0.7284 0.3626 0.054(8) Uiso 1 1 calc R . .
C77 C -0.3267(11) 0.7125(5) 0.4154(5) 0.039(3) Uani 1 1 d . . .
H77 H -0.3700 0.6756 0.4302 0.054(8) Uiso 1 1 calc R . .
C78 C -0.2072(10) 0.7336(5) 0.4352(5) 0.030(3) Uani 1 1 d . . .
C79 C -0.1507(9) 0.6953(5) 0.4769(5) 0.031(3) Uani 1 1 d . . .
H79A H -0.0976 0.6691 0.4539 0.061(4) Uiso 1 1 calc R . .
H79B H -0.0995 0.7253 0.5064 0.061(4) Uiso 1 1 calc R . .
N13 N -0.2350(9) 0.6528(4) 0.5091(5) 0.042(3) Uani 1 1 d . . .
C80 C -0.1760(13) 0.6049(6) 0.5362(7) 0.070(5) Uani 1 1 d . . .
H80A H -0.2351 0.5778 0.5579 0.061(4) Uiso 1 1 calc R . .
H80B H -0.1121 0.6266 0.5641 0.061(4) Uiso 1 1 calc R . .
H80C H -0.1414 0.5782 0.5049 0.061(4) Uiso 1 1 calc R . .
C81 C -0.2909(12) 0.6909(7) 0.5559(6) 0.060(4) Uani 1 1 d . . .
H81A H -0.2283 0.7152 0.5831 0.061(4) Uiso 1 1 calc R . .
H81B H -0.3458 0.6622 0.5782 0.061(4) Uiso 1 1 calc R . .
H81C H -0.3358 0.7208 0.5375 0.061(4) Uiso 1 1 calc R . .
C82 C -0.1316(11) 0.8748(5) 0.3398(6) 0.041(3) Uani 1 1 d . . .
H82A H -0.0914 0.9079 0.3705 0.061(4) Uiso 1 1 calc R . .
H82B H -0.0680 0.8573 0.3161 0.061(4) Uiso 1 1 calc R . .
N14 N -0.2036(11) 0.9056(5) 0.3006(5) 0.054(3) Uani 1 1 d . . .
C83 C -0.2661(13) 0.9504(7) 0.3376(7) 0.060(4) Uani 1 1 d . . .
H83A H -0.3254 0.9665 0.3130 0.061(4) Uiso 1 1 calc R . .
H83B H -0.2078 0.9865 0.3551 0.061(4) Uiso 1 1 calc R . .
H83C H -0.3070 0.9282 0.3696 0.061(4) Uiso 1 1 calc R . .
C84 C -0.1281(14) 0.9398(7) 0.2599(6) 0.066(4) Uani 1 1 d . . .
H84A H -0.0758 0.9755 0.2821 0.061(4) Uiso 1 1 calc R . .
H84B H -0.1782 0.9565 0.2309 0.061(4) Uiso 1 1 calc R . .
H84C H -0.0787 0.9106 0.2388 0.061(4) Uiso 1 1 calc R . .
C85 C 0.0636(9) 0.8215(5) 0.5387(5) 0.030(3) Uani 1 1 d . . .
C86 C -0.0296(11) 0.8321(5) 0.5759(5) 0.038(3) Uani 1 1 d . . .
C87 C -0.0190(12) 0.8236(6) 0.6365(5) 0.048(3) Uani 1 1 d . . .
H87 H -0.0848 0.8284 0.6618 0.054(8) Uiso 1 1 calc R . .
C88 C 0.0850(14) 0.8087(7) 0.6597(7) 0.062(4) Uani 1 1 d . . .
H88 H 0.0910 0.8027 0.7008 0.054(8) Uiso 1 1 calc R . .
C89 C 0.1805(13) 0.8023(6) 0.6237(6) 0.049(3) Uani 1 1 d . . .
H89 H 0.2527 0.7922 0.6403 0.054(8) Uiso 1 1 calc R . .
C90 C 0.1742(10) 0.8101(6) 0.5649(5) 0.037(3) Uani 1 1 d . . .
C91 C 0.2815(10) 0.8063(5) 0.5278(5) 0.041(3) Uani 1 1 d . . .
H91A H 0.3460 0.7939 0.5526 0.061(4) Uiso 1 1 calc R . .
H91B H 0.2609 0.7716 0.4949 0.061(4) Uiso 1 1 calc R . .
N15 N 0.3289(9) 0.8653(5) 0.5018(5) 0.051(3) Uani 1 1 d . . .
C92 C 0.3534(13) 0.9189(6) 0.5475(7) 0.068(5) Uani 1 1 d . . .
H92A H 0.2780 0.9274 0.5659 0.061(4) Uiso 1 1 calc R . .
H92B H 0.3903 0.9571 0.5294 0.061(4) Uiso 1 1 calc R . .
H92C H 0.4084 0.9085 0.5780 0.061(4) Uiso 1 1 calc R . .
C93 C 0.4392(14) 0.8542(8) 0.4669(8) 0.079(5) Uani 1 1 d . . .
H93A H 0.4783 0.8951 0.4544 0.061(4) Uiso 1 1 calc R . .
H93B H 0.4157 0.8240 0.4315 0.061(4) Uiso 1 1 calc R . .
H93C H 0.4952 0.8364 0.4921 0.061(4) Uiso 1 1 calc R . .
C94 C -0.1450(10) 0.8554(6) 0.5556(5) 0.040(3) Uani 1 1 d . . .
H94A H -0.1906 0.8220 0.5269 0.061(4) Uiso 1 1 calc R . .
H94B H -0.1959 0.8625 0.5905 0.061(4) Uiso 1 1 calc R . .
N16 N -0.1177(10) 0.9151(5) 0.5272(5) 0.048(3) Uani 1 1 d . . .
C95 C -0.0508(15) 0.9661(7) 0.5679(8) 0.093(7) Uani 1 1 d . . .
H95A H -0.0940 0.9706 0.6053 0.061(4) Uiso 1 1 calc R . .
H95B H -0.0430 1.0066 0.5495 0.061(4) Uiso 1 1 calc R . .
H95C H 0.0293 0.9554 0.5762 0.061(4) Uiso 1 1 calc R . .
C96 C -0.2273(12) 0.9339(7) 0.5041(7) 0.064(4) Uani 1 1 d . . .
H96A H -0.2677 0.8993 0.4756 0.061(4) Uiso 1 1 calc R . .
H96B H -0.2075 0.9730 0.4840 0.061(4) Uiso 1 1 calc R . .
H96C H -0.2808 0.9420 0.5372 0.061(4) Uiso 1 1 calc R . .
O1 O 0.5000 0.5000 0.5000 0.102(7) Uani 1 2 d SD . 1
C97A C 0.5673(19) 0.5173(12) 0.4491(6) 0.12(2) Uani 0.50 1 d PDU A 1
H97A H 0.6404 0.4968 0.4533 0.147 Uiso 1 1 calc R A 1
H97B H 0.5942 0.5638 0.4588 0.147 Uiso 1 1 calc R A 1
C97B C 0.491(3) 0.4837(14) 0.4368(2) 0.101(17) Uani 0.50 1 d PD B 3
C98 C 0.546(3) 0.5113(14) 0.3823(7) 0.28(3) Uani 1 1 d D A 1
H98A H 0.5773 0.4734 0.3641 0.332 Uiso 1 1 calc R A 1
H98B H 0.5866 0.5497 0.3660 0.332 Uiso 1 1 calc R A 1
H98C H 0.4592 0.5070 0.3735 0.332 Uiso 1 1 calc R A 1
O2 O 0.9798(18) 0.4913(10) 0.0228(8) 0.151(12) Uani 0.50 1 d PDU . 1
C101 C 0.9798(18) 0.4913(10) 0.0228(8) 0.151(12) Uani 0.50 1 d P . 2
H99 H 0.9453 0.4454 0.0161 0.182 Uiso 0.50 1 calc PR . 2
H99 H 0.9139 0.5159 0.0349 0.182 Uiso 0.50 1 calc PR . 2
C99 C 1.0686(15) 0.4997(11) 0.0700(11) 0.152(12) Uani 0.50 1 d PDU C 1
H99 H 1.1051 0.5453 0.0766 0.182 Uiso 0.50 1 calc PR C 1
H99 H 1.1331 0.4737 0.0592 0.182 Uiso 0.50 1 calc PR C 1
C102 C 1.0686(15) 0.4997(11) 0.0700(11) 0.152(12) Uani 0.50 1 d P D 2
H102 H 1.0291 0.5013 0.1086 0.182 Uiso 0.50 1 calc PR D 2
H102 H 1.1229 0.5399 0.0674 0.182 Uiso 0.50 1 calc PR D 2
H102 H 1.1149 0.4636 0.0665 0.182 Uiso 0.50 1 calc PR D 2
C100 C 1.010(3) 0.4789(13) 0.1263(8) 0.125(17) Uani 0.50 1 d PDU C 1
H100 H 0.9404 0.5013 0.1343 0.150 Uiso 0.50 1 calc PR C 1
H100 H 1.0677 0.4893 0.1599 0.150 Uiso 0.50 1 calc PR C 1
H100 H 0.9831 0.4325 0.1212 0.150 Uiso 0.50 1 calc PR C 1
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'
Bi Bi -4.1077 10.2566 '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
C13 Bi1 C1 100.2(4) .
C13 Bi1 Bi2 103.0(3) .
C1 Bi1 Bi2 102.6(3) .
C25 Bi2 C37 101.4(4) .
C25 Bi2 Bi1 103.9(3) .
C37 Bi2 Bi1 102.1(2) .
C49 Bi3 C61 100.0(4) .
C49 Bi3 Bi4 101.5(3) .
C61 Bi3 Bi4 100.6(3) .
C85 Bi4 C73 101.6(4) .
C85 Bi4 Bi3 108.3(3) .
C73 Bi4 Bi3 100.3(3) .
C2 C1 C6 118.0(11) .
C2 C1 Bi1 121.3(8) .
C6 C1 Bi1 120.6(8) .
C1 C2 C3 120.3(11) .
C1 C2 C7 122.0(11) .
C3 C2 C7 117.7(10) .
C4 C3 C2 120.3(12) .
C5 C4 C3 119.3(13) .
C4 C5 C6 122.5(14) .
C5 C6 C1 118.8(12) .
C5 C6 C10 120.1(12) .
C1 C6 C10 121.0(11) .
N1 C7 C2 112.8(9) .
C9 N1 C8 111.8(11) .
C9 N1 C7 111.3(11) .
C8 N1 C7 107.7(11) .
N2 C10 C6 111.0(10) .
C10 N2 C12 108.4(12) .
C10 N2 C11 109.0(11) .
C12 N2 C11 110.0(12) .
C18 C13 C14 119.5(10) .
C18 C13 Bi1 128.1(7) .
C14 C13 Bi1 112.3(8) .
C13 C14 C15 118.4(11) .
C13 C14 C22 123.4(10) .
C15 C14 C22 118.1(10) .
C16 C15 C14 120.3(12) .
C15 C16 C17 121.6(13) .
C16 C17 C18 120.4(13) .
C17 C18 C13 119.6(11) .
C17 C18 C19 118.0(10) .
C13 C18 C19 122.5(9) .
N3 C19 C18 113.6(9) .
C20 N3 C19 110.7(9) .
C20 N3 C21 110.0(9) .
C19 N3 C21 110.6(9) .
N4 C22 C14 114.9(10) .
C23 N4 C24 111.2(10) .
C23 N4 C22 110.1(10) .
C24 N4 C22 111.0(10) .
C26 C25 C30 118.2(10) .
C26 C25 Bi2 119.8(8) .
C30 C25 Bi2 121.1(8) .
C27 C26 C25 121.4(11) .
C27 C26 C34 116.4(11) .
C25 C26 C34 122.2(11) .
C28 C27 C26 119.3(12) .
C29 C28 C27 121.2(13) .
C28 C29 C30 120.2(12) .
C25 C30 C29 119.4(10) .
C25 C30 C31 123.8(10) .
C29 C30 C31 116.8(10) .
N5 C31 C30 114.1(10) .
C31 N5 C33 111.5(9) .
C31 N5 C32 108.2(9) .
C33 N5 C32 108.0(9) .
N6 C34 C26 113.9(9) .
C34 N6 C36 111.0(11) .
C34 N6 C35 109.4(11) .
C36 N6 C35 106.5(10) .
C38 C37 C42 120.8(10) .
C38 C37 Bi2 126.2(8) .
C42 C37 Bi2 112.8(7) .
C37 C38 C39 117.7(10) .
C37 C38 C46 125.1(10) .
C39 C38 C46 117.2(9) .
C40 C39 C38 122.2(11) .
C39 C40 C41 119.2(11) .
C40 C41 C42 121.2(11) .
C37 C42 C41 118.5(10) .
C37 C42 C43 123.8(9) .
C41 C42 C43 117.5(10) .
N7 C43 C42 115.5(8) .
C44 N7 C45 110.2(9) .
C44 N7 C43 109.9(9) .
C45 N7 C43 106.9(9) .
N8 C46 C38 114.2(9) .
C46 N8 C48 112.0(9) .
C46 N8 C47 111.5(9) .
C48 N8 C47 109.2(10) .
C50 C49 C54 120.6(10) .
C50 C49 Bi3 127.3(8) .
C54 C49 Bi3 112.0(8) .
C49 C50 C51 118.5(11) .
C49 C50 C55 123.9(9) .
C51 C50 C55 117.6(11) .
C52 C51 C50 121.8(13) .
C51 C52 C53 120.1(12) .
C54 C53 C52 119.1(12) .
C53 C54 C49 119.4(11) .
C53 C54 C58 117.3(12) .
C49 C54 C58 123.1(11) .
N9 C55 C50 112.7(8) .
C56 N9 C57 109.2(11) .
C56 N9 C55 110.7(10) .
C57 N9 C55 108.3(10) .
N10 C58 C54 115.3(11) .
C59 N10 C58 109.1(11) .
C59 N10 C60 109.7(11) .
C58 N10 C60 110.3(10) .
C66 C61 C62 119.0(10) .
C66 C61 Bi3 122.7(8) .
C62 C61 Bi3 117.8(8) .
C63 C62 C61 118.0(11) .
C63 C62 C70 118.5(11) .
C61 C62 C70 123.4(11) .
C64 C63 C62 121.1(12) .
C65 C64 C63 119.4(13) .
C64 C65 C66 121.7(12) .
C65 C66 C61 119.7(11) .
C65 C66 C67 117.9(11) .
C61 C66 C67 122.4(11) .
N11 C67 C66 116.1(13) .
C67 N11 C68 133.9(15) .
C67 N11 C69 112.9(16) .
C68 N11 C69 113.0(17) .
N12 C70 C62 113.6(10) .
C71 N12 C70 111.3(11) .
C71 N12 C72 110.9(11) .
C70 N12 C72 108.3(11) .
C74 C73 C78 120.7(10) .
C74 C73 Bi4 113.0(8) .
C78 C73 Bi4 126.1(8) .
C73 C74 C75 118.2(11) .
C73 C74 C82 122.5(10) .
C75 C74 C82 119.1(10) .
C76 C75 C74 120.0(11) .
C75 C76 C77 121.5(11) .
C76 C77 C78 121.2(11) .
C73 C78 C77 118.2(10) .
C73 C78 C79 123.2(10) .
C77 C78 C79 118.6(10) .
N13 C79 C78 115.0(9) .
C79 N13 C80 111.9(9) .
C79 N13 C81 109.5(9) .
C80 N13 C81 109.3(11) .
N14 C82 C74 115.4(10) .
C84 N14 C82 110.2(11) .
C84 N14 C83 109.8(11) .
C82 N14 C83 107.9(11) .
C86 C85 C90 118.4(11) .
C86 C85 Bi4 120.7(8) .
C90 C85 Bi4 120.4(8) .
C85 C86 C87 119.4(12) .
C85 C86 C94 123.9(11) .
C87 C86 C94 116.7(11) .
C88 C87 C86 120.7(13) .
C87 C88 C89 120.1(14) .
C90 C89 C88 121.3(13) .
C89 C90 C85 119.7(12) .
C89 C90 C91 119.8(12) .
C85 C90 C91 120.4(11) .
N15 C91 C90 115.3(10) .
C92 N15 C91 111.0(11) .
C92 N15 C93 112.2(11) .
C91 N15 C93 109.0(11) .
N16 C94 C86 111.1(10) .
C96 N16 C95 111.8(10) .
C96 N16 C94 110.3(11) .
C95 N16 C94 111.5(12) .
C97A O1 C97A 180.000(6) 2_666
O1 C97A C98 136.6(18) .
O2 O2 C99 112(3) 2_765
O2 C99 C100 109.0(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 C13 2.297(10) .
Bi1 C1 2.321(11) .
Bi1 Bi2 3.2092(8) .
Bi2 C25 2.327(11) .
Bi2 C37 2.338(10) .
Bi3 C49 2.323(11) .
Bi3 C61 2.331(10) .
Bi3 Bi4 3.1788(8) .
Bi4 C85 2.306(11) .
Bi4 C73 2.332(11) .
C1 C2 1.386(14) .
C1 C6 1.410(15) .
C2 C3 1.388(16) .
C2 C7 1.523(16) .
C3 C4 1.363(18) .
C4 C5 1.351(19) .
C5 C6 1.366(17) .
C6 C10 1.571(17) .
C7 N1 1.485(16) .
N1 C9 1.435(16) .
N1 C8 1.469(15) .
C10 N2 1.420(15) .
N2 C12 1.430(16) .
N2 C11 1.450(16) .
C13 C18 1.409(14) .
C13 C14 1.410(14) .
C14 C15 1.420(15) .
C14 C22 1.511(16) .
C15 C16 1.359(17) .
C16 C17 1.363(17) .
C17 C18 1.392(14) .
C18 C19 1.519(15) .
C19 N3 1.455(14) .
N3 C20 1.446(14) .
N3 C21 1.468(14) .
C22 N4 1.456(15) .
N4 C23 1.446(14) .
N4 C24 1.454(15) .
C25 C26 1.383(15) .
C25 C30 1.401(15) .
C26 C27 1.382(16) .
C26 C34 1.536(16) .
C27 C28 1.381(17) .
C28 C29 1.342(16) .
C29 C30 1.414(15) .
C30 C31 1.481(14) .
C31 N5 1.454(14) .
N5 C33 1.468(14) .
N5 C32 1.471(14) .
C34 N6 1.447(15) .
N6 C36 1.465(15) .
N6 C35 1.485(16) .
C37 C38 1.384(14) .
C37 C42 1.392(13) .
C38 C39 1.412(15) .
C38 C46 1.530(14) .
C39 C40 1.354(16) .
C40 C41 1.365(16) .
C41 C42 1.407(14) .
C42 C43 1.515(14) .
C43 N7 1.482(14) .
N7 C44 1.462(14) .
N7 C45 1.466(13) .
C46 N8 1.437(13) .
N8 C48 1.449(14) .
N8 C47 1.492(14) .
C49 C50 1.384(15) .
C49 C54 1.419(16) .
C50 C51 1.391(15) .
C50 C55 1.532(15) .
C51 C52 1.370(18) .
C52 C53 1.399(19) .
C53 C54 1.395(16) .
C54 C58 1.481(16) .
C55 N9 1.480(13) .
N9 C56 1.437(16) .
N9 C57 1.452(16) .
C58 N10 1.448(14) .
N10 C59 1.440(15) .
N10 C60 1.479(16) .
C61 C66 1.400(14) .
C61 C62 1.420(15) .
C62 C63 1.411(17) .
C62 C70 1.514(16) .
C63 C64 1.382(18) .
C64 C65 1.364(18) .
C65 C66 1.380(17) .
C66 C67 1.502(16) .
C67 N11 1.275(18) .
N11 C68 1.303(19) .
N11 C69 1.42(2) .
C70 N12 1.437(16) .
N12 C71 1.435(16) .
N12 C72 1.470(15) .
C73 C74 1.394(14) .
C73 C78 1.398(14) .
C74 C75 1.440(16) .
C74 C82 1.539(16) .
C75 C76 1.346(16) .
C76 C77 1.360(16) .
C77 C78 1.407(15) .
C78 C79 1.489(15) .
C79 N13 1.460(13) .
N13 C80 1.464(14) .
N13 C81 1.465(16) .
C82 N14 1.450(14) .
N14 C84 1.432(17) .
N14 C83 1.462(16) .
C85 C86 1.380(15) .
C85 C90 1.430(15) .
C86 C87 1.398(16) .
C86 C94 1.532(16) .
C87 C88 1.364(18) .
C88 C89 1.367(19) .
C89 C90 1.352(16) .
C90 C91 1.483(16) .
C91 N15 1.463(16) .
N15 C92 1.450(16) .
N15 C93 1.510(18) .
C94 N16 1.466(15) .
N16 C96 1.453(16) .
N16 C95 1.460(16) .
O1 C97A 1.429(2) 2_666
O1 C97A 1.429(2) .
C97A C98 1.509(2) .
O2 O2 1.20(3) 2_765
O2 C99 1.430(2) .
C99 C100 1.510(2) .
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
C13 Bi1 Bi2 C25 81.1(4) .
C1 Bi1 Bi2 C25 -175.2(4) .
C13 Bi1 Bi2 C37 -24.1(4) .
C1 Bi1 Bi2 C37 79.6(4) .
C49 Bi3 Bi4 C85 78.0(4) .
C61 Bi3 Bi4 C85 -179.3(4) .
C49 Bi3 Bi4 C73 -28.0(4) .
C61 Bi3 Bi4 C73 74.7(4) .
C13 Bi1 C1 C2 -39.8(9) .
Bi2 Bi1 C1 C2 -145.8(8) .
C13 Bi1 C1 C6 143.3(9) .
Bi2 Bi1 C1 C6 37.3(9) .
C6 C1 C2 C3 -8.2(16) .
Bi1 C1 C2 C3 174.8(8) .
C6 C1 C2 C7 170.1(10) .
Bi1 C1 C2 C7 -6.9(14) .
C1 C2 C3 C4 0.6(18) .
C7 C2 C3 C4 -177.7(11) .
C2 C3 C4 C5 6(2) .
C3 C4 C5 C6 -4(2) .
C4 C5 C6 C1 -3.7(19) .
C4 C5 C6 C10 172.6(12) .
C2 C1 C6 C5 9.7(16) .
Bi1 C1 C6 C5 -173.3(9) .
C2 C1 C6 C10 -166.6(10) .
Bi1 C1 C6 C10 10.4(14) .
C1 C2 C7 N1 -48.4(14) .
C3 C2 C7 N1 129.9(11) .
C2 C7 N1 C9 -59.6(12) .
C2 C7 N1 C8 177.6(10) .
C5 C6 C10 N2 -42.3(16) .
C1 C6 C10 N2 134.0(12) .
C6 C10 N2 C12 170.1(11) .
C6 C10 N2 C11 -70.1(14) .
C1 Bi1 C13 C18 -42.4(10) .
Bi2 Bi1 C13 C18 63.1(9) .
C1 Bi1 C13 C14 140.6(8) .
Bi2 Bi1 C13 C14 -113.8(7) .
C18 C13 C14 C15 -2.0(16) .
Bi1 C13 C14 C15 175.3(8) .
C18 C13 C14 C22 175.8(10) .
Bi1 C13 C14 C22 -6.9(14) .
C13 C14 C15 C16 1.6(18) .
C22 C14 C15 C16 -176.3(12) .
C14 C15 C16 C17 -2(2) .
C15 C16 C17 C18 3(2) .
C16 C17 C18 C13 -3.4(18) .
C16 C17 C18 C19 177.0(11) .
C14 C13 C18 C17 2.9(16) .
Bi1 C13 C18 C17 -173.9(8) .
C14 C13 C18 C19 -177.6(10) .
Bi1 C13 C18 C19 5.6(15) .
C17 C18 C19 N3 -23.8(15) .
C13 C18 C19 N3 156.7(10) .
C18 C19 N3 C20 169.3(10) .
C18 C19 N3 C21 -68.5(12) .
C13 C14 C22 N4 70.2(15) .
C15 C14 C22 N4 -112.0(12) .
C14 C22 N4 C23 -171.6(10) .
C14 C22 N4 C24 64.9(13) .
C37 Bi2 C25 C26 151.0(8) .
Bi1 Bi2 C25 C26 45.3(9) .
C37 Bi2 C25 C30 -39.8(9) .
Bi1 Bi2 C25 C30 -145.5(8) .
C30 C25 C26 C27 5.3(17) .
Bi2 C25 C26 C27 174.8(8) .
C30 C25 C26 C34 -172.9(10) .
Bi2 C25 C26 C34 -3.4(14) .
C25 C26 C27 C28 -0.6(18) .
C34 C26 C27 C28 177.6(11) .
C26 C27 C28 C29 -3.0(19) .
C27 C28 C29 C30 1.7(19) .
C26 C25 C30 C29 -6.4(16) .
Bi2 C25 C30 C29 -175.8(8) .
C26 C25 C30 C31 172.1(10) .
Bi2 C25 C30 C31 2.7(15) .
C28 C29 C30 C25 3.1(17) .
C28 C29 C30 C31 -175.5(11) .
C25 C30 C31 N5 -58.5(14) .
C29 C30 C31 N5 120.0(11) .
C30 C31 N5 C33 -58.2(13) .
C30 C31 N5 C32 -176.8(10) .
C27 C26 C34 N6 -121.3(11) .
C25 C26 C34 N6 57.0(14) .
C26 C34 N6 C36 177.7(10) .
C26 C34 N6 C35 60.4(13) .
C25 Bi2 C37 C38 -48.3(9) .
Bi1 Bi2 C37 C38 58.8(9) .
C25 Bi2 C37 C42 137.0(7) .
Bi1 Bi2 C37 C42 -115.9(7) .
C42 C37 C38 C39 3.5(14) .
Bi2 C37 C38 C39 -170.8(7) .
C42 C37 C38 C46 -174.6(9) .
Bi2 C37 C38 C46 11.1(14) .
C37 C38 C39 C40 -0.4(16) .
C46 C38 C39 C40 177.8(10) .
C38 C39 C40 C41 -3.8(18) .
C39 C40 C41 C42 5.1(18) .
C38 C37 C42 C41 -2.3(15) .
Bi2 C37 C42 C41 172.7(7) .
C38 C37 C42 C43 173.4(9) .
Bi2 C37 C42 C43 -11.5(12) .
C40 C41 C42 C37 -2.0(16) .
C40 C41 C42 C43 -178.1(10) .
C37 C42 C43 N7 76.4(13) .
C41 C42 C43 N7 -107.8(11) .
C42 C43 N7 C44 64.8(12) .
C42 C43 N7 C45 -175.6(10) .
C37 C38 C46 N8 153.6(10) .
C39 C38 C46 N8 -24.5(13) .
C38 C46 N8 C48 168.5(10) .
C38 C46 N8 C47 -68.8(12) .
C61 Bi3 C49 C50 -39.9(10) .
Bi4 Bi3 C49 C50 63.2(10) .
C61 Bi3 C49 C54 143.4(8) .
Bi4 Bi3 C49 C54 -113.5(8) .
C54 C49 C50 C51 3.4(17) .
Bi3 C49 C50 C51 -173.1(9) .
C54 C49 C50 C55 -176.2(10) .
Bi3 C49 C50 C55 7.3(16) .
C49 C50 C51 C52 -2(2) .
C55 C50 C51 C52 177.5(13) .
C50 C51 C52 C53 -4(2) .
C51 C52 C53 C54 8(2) .
C52 C53 C54 C49 -7(2) .
C52 C53 C54 C58 179.0(13) .
C50 C49 C54 C53 0.9(18) .
Bi3 C49 C54 C53 177.9(10) .
C50 C49 C54 C58 175.1(11) .
Bi3 C49 C54 C58 -7.9(14) .
C49 C50 C55 N9 152.1(11) .
C51 C50 C55 N9 -27.4(15) .
C50 C55 N9 C56 -68.7(13) .
C50 C55 N9 C57 171.6(11) .
C53 C54 C58 N10 -113.9(13) .
C49 C54 C58 N10 71.8(16) .
C54 C58 N10 C59 -173.4(11) .
C54 C58 N10 C60 66.0(14) .
C49 Bi3 C61 C66 141.5(9) .
Bi4 Bi3 C61 C66 37.7(9) .
C49 Bi3 C61 C62 -46.3(8) .
Bi4 Bi3 C61 C62 -150.1(7) .
C66 C61 C62 C63 -9.3(16) .
Bi3 C61 C62 C63 178.2(8) .
C66 C61 C62 C70 169.1(11) .
Bi3 C61 C62 C70 -3.4(14) .
C61 C62 C63 C64 0.8(17) .
C70 C62 C63 C64 -177.7(11) .
C62 C63 C64 C65 5.5(19) .
C63 C64 C65 C66 -3(2) .
C64 C65 C66 C61 -5.4(19) .
C64 C65 C66 C67 172.9(12) .
C62 C61 C66 C65 11.7(17) .
Bi3 C61 C66 C65 -176.2(8) .
C62 C61 C66 C67 -166.6(11) .
Bi3 C61 C66 C67 5.5(15) .
C65 C66 C67 N11 -87(2) .
C61 C66 C67 N11 91(2) .
C66 C67 N11 C68 -2(5) .
C66 C67 N11 C69 172(2) .
C63 C62 C70 N12 127.3(12) .
C61 C62 C70 N12 -51.0(16) .
C62 C70 N12 C71 -60.6(14) .
C62 C70 N12 C72 177.2(10) .
C85 Bi4 C73 C74 145.2(8) .
Bi3 Bi4 C73 C74 -103.5(8) .
C85 Bi4 C73 C78 -39.3(10) .
Bi3 Bi4 C73 C78 72.1(9) .
C78 C73 C74 C75 5.4(16) .
Bi4 C73 C74 C75 -178.8(8) .
C78 C73 C74 C82 -169.7(10) .
Bi4 C73 C74 C82 6.1(13) .
C73 C74 C75 C76 -4.0(17) .
C82 C74 C75 C76 171.2(11) .
C74 C75 C76 C77 1.8(19) .
C75 C76 C77 C78 -0.8(19) .
C74 C73 C78 C77 -4.4(16) .
Bi4 C73 C78 C77 -179.7(8) .
C74 C73 C78 C79 175.0(10) .
Bi4 C73 C78 C79 -0.3(15) .
C76 C77 C78 C73 2.1(17) .
C76 C77 C78 C79 -177.4(11) .
C73 C78 C79 N13 160.4(10) .
C77 C78 C79 N13 -20.2(15) .
C78 C79 N13 C80 164.5(11) .
C78 C79 N13 C81 -74.2(13) .
C73 C74 C82 N14 -175.0(11) .
C75 C74 C82 N14 9.9(16) .
C74 C82 N14 C84 -161.6(11) .
C74 C82 N14 C83 78.6(13) .
C73 Bi4 C85 C86 -42.0(9) .
Bi3 Bi4 C85 C86 -147.1(8) .
C73 Bi4 C85 C90 146.4(8) .
Bi3 Bi4 C85 C90 41.3(9) .
C90 C85 C86 C87 -7.8(16) .
Bi4 C85 C86 C87 -179.6(8) .
C90 C85 C86 C94 169.8(10) .
Bi4 C85 C86 C94 -2.0(15) .
C85 C86 C87 C88 3.7(18) .
C94 C86 C87 C88 -174.0(12) .
C86 C87 C88 C89 1(2) .
C87 C88 C89 C90 0(2) .
C88 C89 C90 C85 -4(2) .
C88 C89 C90 C91 176.8(12) .
C86 C85 C90 C89 7.9(17) .
Bi4 C85 C90 C89 179.7(9) .
C86 C85 C90 C91 -172.7(10) .
Bi4 C85 C90 C91 -0.9(14) .
C89 C90 C91 N15 -116.7(13) .
C85 C90 C91 N15 63.9(14) .
C90 C91 N15 C92 54.4(14) .
C90 C91 N15 C93 178.5(11) .
C85 C86 C94 N16 -54.9(14) .
C87 C86 C94 N16 122.7(11) .
C86 C94 N16 C96 175.7(10) .
C86 C94 N16 C95 -59.4(14) .
C97A O1 C97A C98 -173(100) 2_666
O2 O2 C99 C100 178(3) 2_765
