#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:20:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179477 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/74/4337478.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_4337478
loop_
_publ_author_name
'Cosham, Samuel D.'
'Hill, Michael S.'
'Horley, Graeme A.'
'Johnson, Andrew L.'
'Jordan, Laura'
'Molloy, Kieran C.'
'Stanton, David C.'
_publ_section_title
;
 Synthesis and materials chemistry of bismuth tris-(di-i-propylcarbamate):
 deposition of photoactive Bi2O3 thin films.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              503
_journal_page_last               511
_journal_paper_doi               10.1021/ic402499r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C84 H168 Bi8 N12 O30, 6(C4 H8 O)'
_chemical_formula_sum            'C108 H216 Bi8 N12 O36'
_chemical_formula_weight         3930.77
_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                 105.4263(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1210(2)
_cell_length_b                   27.1155(3)
_cell_length_c                   16.8963(3)
_cell_measurement_reflns_used    128817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      3.513
_cell_volume                     7119.77(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '618 1.1 degree images with ω scans'
_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  0.1093
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.921
_exptl_absorpt_correction_T_max  0.5041
_exptl_absorpt_correction_T_min  0.2416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         19721
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0444
_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)+(0.0317P)²+0.8278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                13013
_reflns_number_total             19721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402499r_si_001.cif
_cod_data_source_block           h12alj22
_cod_database_code               4337478
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 0.595383(15) 0.368592(8) -0.078914(14) 0.01762(6) Uani 1 1 d . . .
Bi2 Bi 0.554875(15) 0.497089(8) -0.172259(14) 0.01696(6) Uani 1 1 d . . .
Bi3 Bi 0.438170(15) 0.388010(8) 0.037797(14) 0.01725(6) Uani 1 1 d . . .
Bi4 Bi 0.605050(14) 0.474419(8) 0.047416(14) 0.01513(5) Uani 1 1 d . . .
O1 O 0.7375(3) 0.33000(17) -0.1140(3) 0.0342(12) Uani 1 1 d . . .
O2 O 0.7257(3) 0.36182(14) 0.0029(3) 0.0220(10) Uani 1 1 d . . .
O3 O 0.5341(3) 0.41677(15) -0.2481(3) 0.0260(10) Uani 1 1 d . . .
O4 O 0.6477(3) 0.46308(15) -0.2449(3) 0.0267(10) Uani 1 1 d . . .
O5 O 0.4230(3) 0.37909(14) -0.1101(3) 0.0246(10) Uani 1 1 d . . .
O6 O 0.5771(3) 0.54224(14) 0.1463(2) 0.0217(10) Uani 1 1 d . . .
O7 O 0.6693(3) 0.55028(14) -0.1186(3) 0.0208(9) Uani 1 1 d . . .
O8 O 0.7079(3) 0.55196(15) 0.0190(3) 0.0229(10) Uani 1 1 d . . .
O9 O 0.6025(3) 0.44277(15) 0.1974(2) 0.0250(10) Uani 1 1 d . . .
O10 O 0.4972(3) 0.38725(15) 0.1733(3) 0.0246(10) Uani 1 1 d . . .
O11 O 0.4664(3) 0.30046(15) 0.0323(3) 0.0317(12) Uani 1 1 d . . .
O12 O 0.5701(3) 0.29097(14) -0.0325(3) 0.0336(12) Uani 1 1 d . . .
O13 O 0.6182(2) 0.45055(13) -0.0751(2) 0.0165(9) Uani 1 1 d . . .
O14 O 0.4700(2) 0.46880(13) 0.0438(2) 0.0149(9) Uani 1 1 d . . .
O15 O 0.5682(2) 0.39280(13) 0.0312(2) 0.0163(9) Uani 1 1 d . . .
N1 N 0.8498(3) 0.32252(18) 0.0003(3) 0.0243(12) Uani 1 1 d . . .
N2 N 0.6294(4) 0.39327(19) -0.3199(3) 0.0284(13) Uani 1 1 d . . .
N3 N 0.3207(3) 0.40538(18) -0.2201(3) 0.0254(13) Uani 1 1 d . . .
N4 N 0.8025(3) 0.52274(19) -0.0481(3) 0.0261(13) Uani 1 1 d . . .
N5 N 0.6303(4) 0.36629(19) 0.2503(3) 0.0289(13) Uani 1 1 d . . .
N6 N 0.5120(3) 0.22354(18) 0.0083(3) 0.0268(13) Uani 1 1 d . . .
C1 C 0.7694(4) 0.3382(2) -0.0394(4) 0.0252(15) Uani 1 1 d . . .
C2 C 0.8831(4) 0.3317(2) 0.0894(4) 0.0305(16) Uani 1 1 d . . .
H2 H 0.8456 0.3577 0.1039 0.037 Uiso 1 1 calc R . .
C3 C 0.9740(5) 0.3526(3) 0.1103(6) 0.060(3) Uani 1 1 d . . .
H3A H 1.0139 0.3271 0.1017 0.089 Uiso 1 1 calc R . .
H3B H 0.9908 0.3631 0.1678 0.089 Uiso 1 1 calc R . .
H3C H 0.9758 0.3809 0.0747 0.089 Uiso 1 1 calc R . .
C4 C 0.8735(5) 0.2865(3) 0.1375(5) 0.053(2) Uani 1 1 d . . .
H4A H 0.9107 0.2602 0.1264 0.079 Uiso 1 1 calc R . .
H4B H 0.8135 0.2754 0.1211 0.079 Uiso 1 1 calc R . .
H4C H 0.8901 0.2942 0.1963 0.079 Uiso 1 1 calc R . .
C5 C 0.8992(4) 0.2896(3) -0.0393(5) 0.0359(18) Uani 1 1 d . . .
H5 H 0.9511 0.2791 0.0046 0.043 Uiso 1 1 calc R . .
C6 C 0.8508(5) 0.2428(3) -0.0725(5) 0.055(2) Uani 1 1 d . . .
H6A H 0.8031 0.2508 -0.1203 0.083 Uiso 1 1 calc R . .
H6B H 0.8281 0.2277 -0.0299 0.083 Uiso 1 1 calc R . .
H6C H 0.8899 0.2197 -0.0889 0.083 Uiso 1 1 calc R . .
C7 C 0.9323(5) 0.3160(3) -0.1040(5) 0.057(3) Uani 1 1 d . . .
H7A H 0.9555 0.3482 -0.0830 0.085 Uiso 1 1 calc R . .
H7B H 0.8849 0.3205 -0.1537 0.085 Uiso 1 1 calc R . .
H7C H 0.9777 0.2962 -0.1172 0.085 Uiso 1 1 calc R . .
C8 C 0.6032(4) 0.4247(2) -0.2698(4) 0.0251(15) Uani 1 1 d . . .
C9 C 0.7121(5) 0.4023(3) -0.3404(4) 0.0381(19) Uani 1 1 d . . .
H9 H 0.7346 0.4349 -0.3163 0.046 Uiso 1 1 calc R . .
C10 C 0.6979(5) 0.4058(3) -0.4341(4) 0.049(2) Uani 1 1 d . . .
H10A H 0.6578 0.4328 -0.4558 0.074 Uiso 1 1 calc R . .
H10B H 0.6738 0.3747 -0.4597 0.074 Uiso 1 1 calc R . .
H10C H 0.7530 0.4122 -0.4464 0.074 Uiso 1 1 calc R . .
C11 C 0.7782(5) 0.3634(3) -0.3013(5) 0.051(2) Uani 1 1 d . . .
H11A H 0.7606 0.3314 -0.3273 0.077 Uiso 1 1 calc R . .
H11B H 0.7822 0.3612 -0.2425 0.077 Uiso 1 1 calc R . .
H11C H 0.8344 0.3726 -0.3088 0.077 Uiso 1 1 calc R . .
C12 C 0.5814(5) 0.3468(2) -0.3511(4) 0.0335(17) Uani 1 1 d . . .
H12 H 0.6170 0.3295 -0.3828 0.040 Uiso 1 1 calc R . .
C13 C 0.4972(5) 0.3572(3) -0.4118(5) 0.050(2) Uani 1 1 d . . .
H13A H 0.5071 0.3763 -0.4577 0.074 Uiso 1 1 calc R . .
H13B H 0.4604 0.3762 -0.3851 0.074 Uiso 1 1 calc R . .
H13C H 0.4689 0.3260 -0.4323 0.074 Uiso 1 1 calc R . .
C14 C 0.5761(5) 0.3120(2) -0.2834(4) 0.042(2) Uani 1 1 d . . .
H14A H 0.5305 0.3229 -0.2589 0.063 Uiso 1 1 calc R . .
H14B H 0.6313 0.3118 -0.2413 0.063 Uiso 1 1 calc R . .
H14C H 0.5631 0.2787 -0.3058 0.063 Uiso 1 1 calc R . .
C15 C 0.3907(4) 0.4145(2) -0.1584(4) 0.0213(14) Uani 1 1 d . . .
C16 C 0.2828(4) 0.3559(2) -0.2350(4) 0.0328(17) Uani 1 1 d . . .
H16 H 0.2330 0.3587 -0.2848 0.039 Uiso 1 1 calc R . .
C17 C 0.2460(5) 0.3389(3) -0.1660(5) 0.046(2) Uani 1 1 d . . .
H17A H 0.2151 0.3663 -0.1488 0.069 Uiso 1 1 calc R . .
H17B H 0.2929 0.3281 -0.1194 0.069 Uiso 1 1 calc R . .
H17C H 0.2063 0.3115 -0.1851 0.069 Uiso 1 1 calc R . .
C18 C 0.3430(5) 0.3176(2) -0.2554(5) 0.048(2) Uani 1 1 d . . .
H18A H 0.3911 0.3117 -0.2069 0.072 Uiso 1 1 calc R . .
H18B H 0.3652 0.3298 -0.3004 0.072 Uiso 1 1 calc R . .
H18C H 0.3115 0.2868 -0.2720 0.072 Uiso 1 1 calc R . .
C19 C 0.2854(5) 0.4449(3) -0.2792(4) 0.0395(19) Uani 1 1 d . . .
H19 H 0.3144 0.4761 -0.2552 0.047 Uiso 1 1 calc R . .
C20 C 0.1883(5) 0.4522(3) -0.2894(6) 0.062(3) Uani 1 1 d . . .
H20A H 0.1776 0.4555 -0.2351 0.093 Uiso 1 1 calc R . .
H20B H 0.1566 0.4237 -0.3179 0.093 Uiso 1 1 calc R . .
H20C H 0.1690 0.4822 -0.3215 0.093 Uiso 1 1 calc R . .
C21 C 0.3080(6) 0.4369(3) -0.3611(5) 0.055(2) Uani 1 1 d . . .
H21A H 0.2842 0.4053 -0.3849 0.082 Uiso 1 1 calc R . .
H21B H 0.3707 0.4365 -0.3515 0.082 Uiso 1 1 calc R . .
H21C H 0.2835 0.4636 -0.3990 0.082 Uiso 1 1 calc R . .
C22 C 0.7239(4) 0.5424(2) -0.0489(4) 0.0233(15) Uani 1 1 d . . .
C23 C 0.8709(4) 0.5164(2) 0.0284(4) 0.0291(16) Uani 1 1 d . . .
H23 H 0.9215 0.5024 0.0125 0.035 Uiso 1 1 calc R . .
C24 C 0.9004(4) 0.5647(3) 0.0712(5) 0.044(2) Uani 1 1 d . . .
H24A H 0.8516 0.5811 0.0844 0.066 Uiso 1 1 calc R . .
H24B H 0.9231 0.5859 0.0349 0.066 Uiso 1 1 calc R . .
H24C H 0.9455 0.5584 0.1218 0.066 Uiso 1 1 calc R . .
C25 C 0.8469(5) 0.4791(3) 0.0854(5) 0.042(2) Uani 1 1 d . . .
H25A H 0.8306 0.4480 0.0560 0.063 Uiso 1 1 calc R . .
H25B H 0.7984 0.4917 0.1040 0.063 Uiso 1 1 calc R . .
H25C H 0.8963 0.4736 0.1329 0.063 Uiso 1 1 calc R . .
C26 C 0.8208(4) 0.5081(2) -0.1263(4) 0.0292(16) Uani 1 1 d . . .
H26 H 0.7668 0.5127 -0.1713 0.035 Uiso 1 1 calc R . .
C27 C 0.8901(5) 0.5414(3) -0.1451(5) 0.049(2) Uani 1 1 d . . .
H27A H 0.9438 0.5377 -0.1017 0.074 Uiso 1 1 calc R . .
H27B H 0.8710 0.5758 -0.1475 0.074 Uiso 1 1 calc R . .
H27C H 0.8995 0.5319 -0.1980 0.074 Uiso 1 1 calc R . .
C28 C 0.8449(5) 0.4534(3) -0.1238(5) 0.047(2) Uani 1 1 d . . .
H28A H 0.7968 0.4335 -0.1164 0.071 Uiso 1 1 calc R . .
H28B H 0.8958 0.4475 -0.0780 0.071 Uiso 1 1 calc R . .
H28C H 0.8576 0.4443 -0.1755 0.071 Uiso 1 1 calc R . .
C29 C 0.5762(4) 0.4005(2) 0.2055(4) 0.0221(14) Uani 1 1 d . . .
C30 C 0.7198(4) 0.3790(2) 0.2911(4) 0.0320(17) Uani 1 1 d . . .
H30 H 0.7472 0.3479 0.3176 0.038 Uiso 1 1 calc R . .
C31 C 0.7264(5) 0.4158(3) 0.3608(4) 0.045(2) Uani 1 1 d . . .
H31A H 0.7006 0.4473 0.3382 0.068 Uiso 1 1 calc R . .
H31B H 0.7870 0.4210 0.3897 0.068 Uiso 1 1 calc R . .
H31C H 0.6956 0.4029 0.3992 0.068 Uiso 1 1 calc R . .
C32 C 0.7726(5) 0.3952(3) 0.2329(5) 0.045(2) Uani 1 1 d . . .
H32A H 0.7549 0.3761 0.1819 0.068 Uiso 1 1 calc R . .
H32B H 0.8338 0.3895 0.2589 0.068 Uiso 1 1 calc R . .
H32C H 0.7629 0.4303 0.2204 0.068 Uiso 1 1 calc R . .
C33 C 0.6037(5) 0.3136(3) 0.2491(5) 0.049(2) Uani 1 1 d . . .
H33 H 0.5417 0.3116 0.2179 0.059 Uiso 1 1 calc R . .
C34 C 0.6113(7) 0.2964(4) 0.3379(7) 0.089(4) Uani 1 1 d . . .
H34A H 0.6719 0.2966 0.3692 0.133 Uiso 1 1 calc R . .
H34B H 0.5883 0.2629 0.3369 0.133 Uiso 1 1 calc R . .
H34C H 0.5785 0.3187 0.3638 0.133 Uiso 1 1 calc R . .
C35 C 0.6541(6) 0.2825(3) 0.2048(6) 0.074(3) Uani 1 1 d . . .
H35A H 0.6434 0.2939 0.1479 0.110 Uiso 1 1 calc R . .
H35B H 0.6361 0.2480 0.2052 0.110 Uiso 1 1 calc R . .
H35C H 0.7156 0.2853 0.2323 0.110 Uiso 1 1 calc R . .
C36 C 0.5163(4) 0.2744(2) 0.0020(4) 0.0239(15) Uani 1 1 d . . .
C37 C 0.4517(5) 0.2011(3) 0.0491(5) 0.043(2) Uani 1 1 d . . .
H37 H 0.4308 0.2280 0.0796 0.052 Uiso 1 1 calc R . .
C38 C 0.4944(6) 0.1625(3) 0.1116(6) 0.064(3) Uani 1 1 d . . .
H38A H 0.5086 0.1335 0.0830 0.095 Uiso 1 1 calc R . .
H38B H 0.4550 0.1528 0.1441 0.095 Uiso 1 1 calc R . .
H38C H 0.5472 0.1761 0.1480 0.095 Uiso 1 1 calc R . .
C39 C 0.3735(6) 0.1805(3) -0.0138(7) 0.080(3) Uani 1 1 d . . .
H39A H 0.3509 0.2054 -0.0561 0.120 Uiso 1 1 calc R . .
H39B H 0.3290 0.1718 0.0135 0.120 Uiso 1 1 calc R . .
H39C H 0.3902 0.1510 -0.0395 0.120 Uiso 1 1 calc R . .
C40 C 0.5596(5) 0.1904(2) -0.0327(5) 0.0357(18) Uani 1 1 d . . .
H40 H 0.5414 0.1560 -0.0237 0.043 Uiso 1 1 calc R . .
C41 C 0.5385(7) 0.1979(3) -0.1239(5) 0.073(3) Uani 1 1 d . . .
H41A H 0.4762 0.2022 -0.1457 0.109 Uiso 1 1 calc R . .
H41B H 0.5571 0.1690 -0.1495 0.109 Uiso 1 1 calc R . .
H41C H 0.5682 0.2273 -0.1359 0.109 Uiso 1 1 calc R . .
C42 C 0.6565(5) 0.1932(3) 0.0070(6) 0.062(3) Uani 1 1 d . . .
H42A H 0.6764 0.2271 0.0035 0.093 Uiso 1 1 calc R . .
H42B H 0.6865 0.1710 -0.0219 0.093 Uiso 1 1 calc R . .
H42C H 0.6687 0.1834 0.0647 0.093 Uiso 1 1 calc R . .
O20 O 0.4643(4) 0.4436(2) 0.3289(4) 0.0676(18) Uani 1 1 d . . .
C51 C 0.4608(8) 0.4683(4) 0.4018(6) 0.078(3) Uani 1 1 d . . .
H51A H 0.4696 0.5041 0.3969 0.093 Uiso 1 1 calc R . .
H51B H 0.5056 0.4555 0.4494 0.093 Uiso 1 1 calc R . .
C52 C 0.3698(9) 0.4577(4) 0.4122(7) 0.095(4) Uani 1 1 d . . .
H52A H 0.3722 0.4501 0.4700 0.114 Uiso 1 1 calc R . .
H52B H 0.3308 0.4861 0.3937 0.114 Uiso 1 1 calc R . .
C53 C 0.3417(8) 0.4138(5) 0.3581(9) 0.124(5) Uani 1 1 d . . .
H53A H 0.3287 0.3859 0.3906 0.149 Uiso 1 1 calc R . .
H53B H 0.2892 0.4217 0.3142 0.149 Uiso 1 1 calc R . .
C54 C 0.4103(9) 0.4011(3) 0.3233(7) 0.096(4) Uani 1 1 d . . .
H54A H 0.3871 0.3912 0.2652 0.116 Uiso 1 1 calc R . .
H54B H 0.4436 0.3731 0.3536 0.116 Uiso 1 1 calc R . .
O30 O 0.3454(7) 0.7692(4) 0.3906(7) 0.094(5) Uani 0.700(13) 1 d PD A 1
C61 C 0.3222(11) 0.7788(7) 0.4614(9) 0.086(6) Uani 0.700(13) 1 d PD A 1
H61A H 0.3686 0.7969 0.5008 0.103 Uiso 0.700(13) 1 calc PR A 1
H61B H 0.3112 0.7476 0.4873 0.103 Uiso 0.700(13) 1 calc PR A 1
C62 C 0.2434(13) 0.8088(9) 0.4381(13) 0.126(9) Uani 0.700(13) 1 d PD A 1
H62A H 0.2574 0.8442 0.4480 0.151 Uiso 0.700(13) 1 calc PR A 1
H62B H 0.2031 0.7990 0.4704 0.151 Uiso 0.700(13) 1 calc PR A 1
C63 C 0.2043(14) 0.7994(15) 0.3483(13) 0.143(11) Uani 0.700(13) 1 d PD A 1
H63A H 0.1666 0.7700 0.3387 0.171 Uiso 0.700(13) 1 calc PR A 1
H63B H 0.1722 0.8283 0.3201 0.171 Uiso 0.700(13) 1 calc PR A 1
C64 C 0.2859(12) 0.7909(8) 0.3245(10) 0.089(6) Uani 0.700(13) 1 d PD A 1
H64A H 0.2750 0.7690 0.2760 0.107 Uiso 0.700(13) 1 calc PR A 1
H64B H 0.3086 0.8226 0.3102 0.107 Uiso 0.700(13) 1 calc PR A 1
O30A O 0.249(4) 0.8244(17) 0.352(2) 0.16(2) Uiso 0.300(13) 1 d PD A 2
C61A C 0.223(8) 0.7785(17) 0.317(3) 0.24(5) Uiso 0.300(13) 1 d PD A 2
H61C H 0.2535 0.7695 0.2754 0.289 Uiso 0.300(13) 1 calc PR A 2
H61D H 0.1599 0.7775 0.2914 0.289 Uiso 0.300(13) 1 calc PR A 2
C62A C 0.248(3) 0.7463(14) 0.390(2) 0.095(14) Uiso 0.300(13) 1 d PD A 2
H62C H 0.2010 0.7228 0.3906 0.115 Uiso 0.300(13) 1 calc PR A 2
H62D H 0.3000 0.7271 0.3894 0.115 Uiso 0.300(13) 1 calc PR A 2
C63A C 0.266(4) 0.7778(14) 0.464(3) 0.11(2) Uiso 0.300(13) 1 d PD A 2
H63C H 0.3128 0.7639 0.5082 0.131 Uiso 0.300(13) 1 calc PR A 2
H63D H 0.2136 0.7812 0.4842 0.131 Uiso 0.300(13) 1 calc PR A 2
C64A C 0.291(3) 0.8259(12) 0.436(2) 0.068(11) Uiso 0.300(13) 1 d PD A 2
H64C H 0.2696 0.8537 0.4633 0.082 Uiso 0.300(13) 1 calc PR A 2
H64D H 0.3537 0.8285 0.4455 0.082 Uiso 0.300(13) 1 calc PR A 2
O40 O 0.5115(11) 0.0559(5) 0.9148(11) 0.228(7) Uani 1 1 d D . .
C71 C 0.5178(11) 0.0396(8) 0.8395(9) 0.158(7) Uani 1 1 d D . .
H71A H 0.5528 0.0625 0.8160 0.189 Uiso 1 1 calc R . .
H71B H 0.4602 0.0361 0.8005 0.189 Uiso 1 1 calc R . .
C72 C 0.5616(16) -0.0098(5) 0.8586(10) 0.178(9) Uani 1 1 d D . .
H72A H 0.5961 -0.0178 0.8198 0.213 Uiso 1 1 calc R . .
H72B H 0.5196 -0.0365 0.8579 0.213 Uiso 1 1 calc R . .
C73 C 0.6180(13) -0.0005(7) 0.9441(13) 0.236(12) Uani 1 1 d D . .
H73A H 0.6082 -0.0257 0.9831 0.284 Uiso 1 1 calc R . .
H73B H 0.6797 -0.0006 0.9449 0.284 Uiso 1 1 calc R . .
C74 C 0.5901(14) 0.0498(7) 0.9648(15) 0.35(2) Uani 1 1 d D . .
H74A H 0.5886 0.0513 1.0230 0.425 Uiso 1 1 calc R . .
H74B H 0.6297 0.0756 0.9551 0.425 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'
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'
N N 0.0061 0.0033 '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
O15 Bi1 O2 81.97(15) . .
O15 Bi1 O13 74.96(14) . .
O2 Bi1 O13 86.71(14) . .
O15 Bi1 O12 83.59(15) . .
O2 Bi1 O12 86.32(16) . .
O13 Bi1 O12 158.17(15) . .
O15 Bi1 O5 72.37(14) . .
O2 Bi1 O5 153.43(14) . .
O13 Bi1 O5 93.07(13) . .
O12 Bi1 O5 84.12(15) . .
O15 Bi1 O1 133.66(14) . .
O2 Bi1 O1 52.04(14) . .
O13 Bi1 O1 104.17(14) . .
O12 Bi1 O1 87.63(15) . .
O5 Bi1 O1 151.53(13) . .
O15 Bi1 Bi4 37.95(10) . .
O2 Bi1 Bi4 78.91(10) . .
O13 Bi1 Bi4 37.36(10) . .
O12 Bi1 Bi4 120.85(11) . .
O5 Bi1 Bi4 84.86(8) . .
O1 Bi1 Bi4 122.40(10) . .
O15 Bi1 Bi3 31.33(10) . .
O2 Bi1 Bi3 111.04(11) . .
O13 Bi1 Bi3 88.51(10) . .
O12 Bi1 Bi3 74.80(11) . .
O5 Bi1 Bi3 42.44(9) . .
O1 Bi1 Bi3 157.04(10) . .
Bi4 Bi1 Bi3 58.906(6) . .
O13 Bi2 O7 84.14(14) . .
O13 Bi2 O4 85.88(15) . .
O7 Bi2 O4 84.15(14) . .
O13 Bi2 O14 72.54(13) . 3_665
O7 Bi2 O14 74.01(13) . 3_665
O4 Bi2 O14 150.47(14) . 3_665
O13 Bi2 O3 81.31(14) . .
O7 Bi2 O3 136.29(14) . .
O4 Bi2 O3 53.95(14) . .
O14 Bi2 O3 137.65(13) 3_665 .
O13 Bi2 O6 82.41(14) . 3_665
O7 Bi2 O6 144.39(14) . 3_665
O4 Bi2 O6 127.33(14) . 3_665
O14 Bi2 O6 70.52(12) 3_665 3_665
O3 Bi2 O6 73.53(13) . 3_665
O13 Bi2 Bi4 34.21(10) . .
O7 Bi2 Bi4 76.64(10) . .
O4 Bi2 Bi4 117.73(11) . .
O14 Bi2 Bi4 38.34(8) 3_665 .
O3 Bi2 Bi4 109.79(10) . .
O6 Bi2 Bi4 73.73(9) 3_665 .
O15 Bi3 O10 84.10(15) . .
O15 Bi3 O14 74.17(13) . .
O10 Bi3 O14 86.16(14) . .
O15 Bi3 O11 81.96(14) . .
O10 Bi3 O11 89.84(15) . .
O14 Bi3 O11 156.08(14) . .
O15 Bi3 O5 77.67(14) . .
O10 Bi3 O5 160.32(15) . .
O14 Bi3 O5 95.83(14) . .
O11 Bi3 O5 80.40(14) . .
O15 Bi3 Bi1 31.22(10) . .
O10 Bi3 Bi1 112.69(11) . .
O14 Bi3 Bi1 88.97(10) . .
O11 Bi3 Bi1 70.87(11) . .
O5 Bi3 Bi1 47.95(10) . .
O15 Bi3 O8 41.53(10) . .
O10 Bi3 O8 86.93(11) . .
O14 Bi3 O8 32.84(10) . .
O11 Bi3 O8 123.44(11) . .
O5 Bi3 O8 84.34(10) . .
Bi1 Bi3 O8 58.94(4) . .
O14 Bi4 O13 107.22(14) . .
O14 Bi4 O14 71.37(15) . 3_665
O13 Bi4 O14 74.56(13) . 3_665
O14 Bi4 O15 72.66(13) . .
O13 Bi4 O15 72.21(13) . .
O14 Bi4 O15 119.82(14) 3_665 .
O14 Bi4 O6 73.96(13) . .
O13 Bi4 O6 151.10(13) . .
O14 Bi4 O6 78.81(13) 3_665 .
O15 Bi4 O6 132.53(13) . .
O14 Bi4 O9 74.77(14) . .
O13 Bi4 O9 144.23(13) . .
O14 Bi4 O9 135.54(13) 3_665 .
O15 Bi4 O9 74.66(13) . .
O6 Bi4 O9 64.62(12) . .
O14 Bi4 Bi1 92.46(10) . .
O13 Bi4 Bi1 37.72(9) . .
O14 Bi4 Bi1 102.02(9) 3_665 .
O15 Bi4 Bi1 34.84(9) . .
O6 Bi4 Bi1 165.50(9) . .
O9 Bi4 Bi1 107.42(9) . .
O14 Bi4 Bi2 91.94(10) . .
O13 Bi4 Bi2 32.04(9) . .
O14 Bi4 Bi2 42.52(9) 3_665 .
O15 Bi4 Bi2 93.51(9) . .
O6 Bi4 Bi2 120.44(9) . .
O9 Bi4 Bi2 164.23(9) . .
Bi1 Bi4 Bi2 63.964(6) . .
O14 Bi4 O8 12.00(11) . 3_665
O13 Bi4 O8 95.24(11) . 3_665
O14 Bi4 O8 67.51(10) 3_665 3_665
O15 Bi4 O8 67.32(11) . 3_665
O6 Bi4 O8 84.66(10) . 3_665
O9 Bi4 O8 84.08(11) . 3_665
Bi1 Bi4 O8 82.37(5) . 3_665
Bi2 Bi4 O8 81.70(5) . 3_665
C1 O1 Bi1 81.7(4) . .
C1 O2 Bi1 105.3(4) . .
C8 O3 Bi2 89.6(4) . .
C8 O4 Bi2 96.4(4) . .
C15 O5 Bi3 119.3(4) . .
C15 O5 Bi1 115.2(4) . .
Bi3 O5 Bi1 89.61(13) . .
C15 O6 Bi2 133.4(4) 3_665 3_665
C15 O6 Bi4 128.3(4) 3_665 .
Bi2 O6 Bi4 96.37(13) 3_665 .
C22 O7 Bi2 122.1(3) . .
C22 O8 Bi3 102.1(3) . .
C29 O9 Bi4 119.3(4) . .
C29 O10 Bi3 122.1(4) . .
C36 O11 Bi3 134.7(4) . .
C36 O12 Bi1 133.6(4) . .
Bi2 O13 Bi4 113.76(16) . .
Bi2 O13 Bi1 121.83(17) . .
Bi4 O13 Bi1 104.92(15) . .
Bi4 O14 Bi3 106.57(14) . .
Bi4 O14 Bi4 108.63(15) . 3_665
Bi3 O14 Bi4 123.63(17) . 3_665
Bi4 O14 Bi2 110.04(15) . 3_665
Bi3 O14 Bi2 108.30(15) . 3_665
Bi4 O14 Bi2 99.14(13) 3_665 3_665
Bi1 O15 Bi3 117.46(18) . .
Bi1 O15 Bi4 107.21(15) . .
Bi3 O15 Bi4 106.26(15) . .
C1 N1 C5 121.7(6) . .
C1 N1 C2 119.3(5) . .
C5 N1 C2 118.2(5) . .
C8 N2 C9 119.6(6) . .
C8 N2 C12 122.3(6) . .
C9 N2 C12 117.9(5) . .
C15 N3 C16 121.9(5) . .
C15 N3 C19 119.2(5) . .
C16 N3 C19 118.7(5) . .
C22 N4 C23 121.9(6) . .
C22 N4 C26 119.9(6) . .
C23 N4 C26 118.1(5) . .
C29 N5 C30 120.5(5) . .
C29 N5 C33 120.5(6) . .
C30 N5 C33 118.4(5) . .
C36 N6 C37 120.1(6) . .
C36 N6 C40 122.0(5) . .
C37 N6 C40 117.6(5) . .
O1 C1 O2 120.4(6) . .
O1 C1 N1 121.6(6) . .
O2 C1 N1 117.9(6) . .
N1 C2 C4 110.6(6) . .
N1 C2 C3 111.3(6) . .
C4 C2 C3 114.2(7) . .
N1 C2 H2 106.8 . .
C4 C2 H2 106.8 . .
C3 C2 H2 106.8 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 C6 112.9(6) . .
N1 C5 C7 112.2(6) . .
C6 C5 C7 111.8(7) . .
N1 C5 H5 106.4 . .
C6 C5 H5 106.4 . .
C7 C5 H5 106.4 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O4 C8 O3 120.0(6) . .
O4 C8 N2 118.8(6) . .
O3 C8 N2 121.1(6) . .
N2 C9 C11 110.8(6) . .
N2 C9 C10 110.6(6) . .
C11 C9 C10 112.7(6) . .
N2 C9 H9 107.5 . .
C11 C9 H9 107.5 . .
C10 C9 H9 107.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 N2 111.9(6) . .
C13 C12 C14 114.5(7) . .
N2 C12 C14 112.8(6) . .
C13 C12 H12 105.5 . .
N2 C12 H12 105.5 . .
C14 C12 H12 105.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O6 C15 O5 120.6(6) 3_665 .
O6 C15 N3 121.1(6) 3_665 .
O5 C15 N3 118.3(5) . .
N3 C16 C17 112.1(6) . .
N3 C16 C18 113.6(6) . .
C17 C16 C18 111.8(6) . .
N3 C16 H16 106.2 . .
C17 C16 H16 106.2 . .
C18 C16 H16 106.2 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 C21 111.5(6) . .
N3 C19 C20 111.6(6) . .
C21 C19 C20 113.3(7) . .
N3 C19 H19 106.7 . .
C21 C19 H19 106.7 . .
C20 C19 H19 106.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O8 C22 O7 122.7(6) . .
O8 C22 N4 118.8(6) . .
O7 C22 N4 118.6(6) . .
N4 C23 C24 112.7(6) . .
N4 C23 C25 112.3(5) . .
C24 C23 C25 112.1(6) . .
N4 C23 H23 106.4 . .
C24 C23 H23 106.4 . .
C25 C23 H23 106.4 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 C28 110.2(6) . .
N4 C26 C27 110.8(6) . .
C28 C26 C27 112.5(6) . .
N4 C26 H26 107.7 . .
C28 C26 H26 107.7 . .
C27 C26 H26 107.7 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O9 C29 O10 122.4(6) . .
O9 C29 N5 120.3(6) . .
O10 C29 N5 117.3(5) . .
N5 C30 C31 112.0(6) . .
N5 C30 C32 114.4(6) . .
C31 C30 C32 111.9(6) . .
N5 C30 H30 105.9 . .
C31 C30 H30 105.9 . .
C32 C30 H30 105.9 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N5 C33 C35 110.8(7) . .
N5 C33 C34 109.2(7) . .
C35 C33 C34 113.5(7) . .
N5 C33 H33 107.7 . .
C35 C33 H33 107.7 . .
C34 C33 H33 107.7 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O12 C36 O11 125.3(6) . .
O12 C36 N6 116.6(6) . .
O11 C36 N6 118.1(6) . .
N6 C37 C38 112.3(6) . .
N6 C37 C39 110.7(7) . .
C38 C37 C39 111.7(7) . .
N6 C37 H37 107.3 . .
C38 C37 H37 107.3 . .
C39 C37 H37 107.3 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N6 C40 C41 113.4(6) . .
N6 C40 C42 111.3(6) . .
C41 C40 C42 111.7(7) . .
N6 C40 H40 106.7 . .
C41 C40 H40 106.7 . .
C42 C40 H40 106.7 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C51 O20 C54 105.9(8) . .
O20 C51 C52 105.6(8) . .
O20 C51 H51A 110.6 . .
C52 C51 H51A 110.6 . .
O20 C51 H51B 110.6 . .
C52 C51 H51B 110.6 . .
H51A C51 H51B 108.7 . .
C53 C52 C51 102.7(8) . .
C53 C52 H52A 111.2 . .
C51 C52 H52A 111.2 . .
C53 C52 H52B 111.2 . .
C51 C52 H52B 111.2 . .
H52A C52 H52B 109.1 . .
C54 C53 C52 107.6(10) . .
C54 C53 H53A 110.2 . .
C52 C53 H53A 110.2 . .
C54 C53 H53B 110.2 . .
C52 C53 H53B 110.2 . .
H53A C53 H53B 108.5 . .
C53 C54 O20 107.6(9) . .
C53 C54 H54A 110.2 . .
O20 C54 H54A 110.2 . .
C53 C54 H54B 110.2 . .
O20 C54 H54B 110.2 . .
H54A C54 H54B 108.5 . .
C61 O30 C64 109.3(11) . .
O30 C61 C62 106.7(13) . .
O30 C61 H61A 110.4 . .
C62 C61 H61A 110.4 . .
O30 C61 H61B 110.4 . .
C62 C61 H61B 110.4 . .
H61A C61 H61B 108.6 . .
C61 C62 C63 106.1(14) . .
C61 C62 H62A 110.5 . .
C63 C62 H62A 110.5 . .
C61 C62 H62B 110.5 . .
C63 C62 H62B 110.5 . .
H62A C62 H62B 108.7 . .
C64 C63 C62 97.8(17) . .
C64 C63 H63A 112.2 . .
C62 C63 H63A 112.2 . .
C64 C63 H63B 112.2 . .
C62 C63 H63B 112.2 . .
H63A C63 H63B 109.8 . .
O30 C64 C63 108.5(11) . .
O30 C64 H64A 110.0 . .
C63 C64 H64A 110.0 . .
O30 C64 H64B 110.0 . .
C63 C64 H64B 110.0 . .
H64A C64 H64B 108.4 . .
C61A O30A C64A 118(4) . .
O30A C61A C62A 101(4) . .
O30A C61A H61C 111.6 . .
C62A C61A H61C 111.6 . .
O30A C61A H61D 111.6 . .
C62A C61A H61D 111.6 . .
H61C C61A H61D 109.4 . .
C63A C62A C61A 108(4) . .
C63A C62A H62C 110.1 . .
C61A C62A H62C 110.1 . .
C63A C62A H62D 110.1 . .
C61A C62A H62D 110.1 . .
H62C C62A H62D 108.4 . .
C62A C63A C64A 104(3) . .
C62A C63A H63C 110.9 . .
C64A C63A H63C 110.9 . .
C62A C63A H63D 110.9 . .
C64A C63A H63D 110.9 . .
H63C C63A H63D 108.9 . .
O30A C64A C63A 102(3) . .
O30A C64A H64C 111.4 . .
C63A C64A H64C 111.4 . .
O30A C64A H64D 111.4 . .
C63A C64A H64D 111.4 . .
H64C C64A H64D 109.3 . .
C74 O40 C71 104.8(16) . .
O40 C71 C72 103.5(12) . .
O40 C71 H71A 111.1 . .
C72 C71 H71A 111.1 . .
O40 C71 H71B 111.1 . .
C72 C71 H71B 111.1 . .
H71A C71 H71B 109.0 . .
C71 C72 C73 100.7(9) . .
C71 C72 H72A 111.6 . .
C73 C72 H72A 111.6 . .
C71 C72 H72B 111.6 . .
C73 C72 H72B 111.6 . .
H72A C72 H72B 109.4 . .
C74 C73 C72 103.4(10) . .
C74 C73 H73A 111.1 . .
C72 C73 H73A 111.1 . .
C74 C73 H73B 111.1 . .
C72 C73 H73B 111.1 . .
H73A C73 H73B 109.1 . .
O40 C74 C73 104.9(11) . .
O40 C74 H74A 110.8 . .
C73 C74 H74A 110.8 . .
O40 C74 H74B 110.8 . .
C73 C74 H74B 110.8 . .
H74A C74 H74B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O15 2.126(4) .
Bi1 O2 2.194(4) .
Bi1 O13 2.251(4) .
Bi1 O12 2.320(4) .
Bi1 O5 2.703(4) .
Bi1 O1 2.724(4) .
Bi1 Bi4 3.5550(3) .
Bi1 Bi3 3.6398(3) .
Bi2 O13 2.107(4) .
Bi2 O7 2.327(4) .
Bi2 O4 2.362(4) .
Bi2 O14 2.488(4) 3_665
Bi2 O3 2.504(4) .
Bi2 O6 2.520(4) 3_665
Bi2 Bi4 3.6348(3) .
Bi3 O15 2.133(4) .
Bi3 O10 2.234(4) .
Bi3 O14 2.246(4) .
Bi3 O11 2.424(4) .
Bi3 O5 2.456(4) .
Bi3 O8 6.286(4) .
Bi4 O14 2.168(4) .
Bi4 O13 2.233(4) .
Bi4 O14 2.284(4) 3_665
Bi4 O15 2.289(4) .
Bi4 O6 2.604(4) .
Bi4 O9 2.687(4) .
Bi4 O8 4.921(4) 3_665
O1 C1 1.249(8) .
O2 C1 1.297(7) .
O3 C8 1.281(7) .
O4 C8 1.271(7) .
O5 C15 1.279(7) .
O6 C15 1.277(6) 3_665
O6 Bi2 2.520(4) 3_665
O7 C22 1.288(7) .
O8 C22 1.267(7) .
O9 C29 1.243(7) .
O10 C29 1.295(7) .
O11 C36 1.275(7) .
O12 C36 1.251(7) .
O14 Bi4 2.284(4) 3_665
O14 Bi2 2.488(4) 3_665
N1 C1 1.360(8) .
N1 C5 1.470(8) .
N1 C2 1.479(8) .
N2 C8 1.346(7) .
N2 C9 1.484(9) .
N2 C12 1.498(8) .
N3 C15 1.339(8) .
N3 C16 1.468(7) .
N3 C19 1.472(8) .
N4 C22 1.371(8) .
N4 C23 1.471(8) .
N4 C26 1.483(8) .
N5 C29 1.357(7) .
N5 C30 1.465(8) .
N5 C33 1.489(8) .
N6 C36 1.386(7) .
N6 C37 1.465(8) .
N6 C40 1.470(8) .
C2 C4 1.501(9) .
C2 C3 1.523(9) .
C2 H2 1.0000 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.516(10) .
C5 C7 1.517(10) .
C5 H5 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C9 C11 1.517(10) .
C9 C10 1.542(9) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.494(10) .
C12 C14 1.504(9) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 O6 1.277(6) 3_665
C16 C17 1.513(10) .
C16 C18 1.522(9) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C21 1.538(10) .
C19 C20 1.541(10) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C23 C24 1.510(9) .
C23 C25 1.514(9) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C28 1.530(9) .
C26 C27 1.532(9) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C30 C31 1.526(9) .
C30 C32 1.527(10) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C35 1.502(11) .
C33 C34 1.545(12) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C37 C38 1.517(10) .
C37 C39 1.524(11) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.500(10) .
C40 C42 1.529(10) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O20 C51 1.416(10) .
O20 C54 1.432(11) .
C51 C52 1.548(14) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.496(14) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.426(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
O30 C61 1.369(13) .
O30 C64 1.395(13) .
C61 C62 1.472(15) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.502(17) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.492(17) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
O30A C61A 1.39(2) .
O30A C64A 1.399(19) .
C61A C62A 1.48(2) .
C61A H61C 0.9900 .
C61A H61D 0.9900 .
C62A C63A 1.473(19) .
C62A H62C 0.9900 .
C62A H62D 0.9900 .
C63A C64A 1.479(18) .
C63A H63C 0.9900 .
C63A H63D 0.9900 .
C64A H64C 0.9900 .
C64A H64D 0.9900 .
O40 C74 1.332(14) .
O40 C71 1.375(12) .
C71 C72 1.507(14) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.510(14) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.508(14) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
