# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_18augam
_database_code_depnum_ccdc_archive 'CCDC 1005299'
_audit_update_record             
;
2014-05-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 Bi O6'
_chemical_formula_weight         620.44

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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '
_symmetry_space_group_name_HALL  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.309(2)
_cell_length_b                   16.637(4)
_cell_length_c                   29.361(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4547.1(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3777
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.56

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    7.792
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24011
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4475
_reflns_number_gt                3269
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0876P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4475
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.23692(3) 0.087630(19) 0.413553(10) 0.01842(16) Uani 1 1 d . . .
C1 C 0.4402(8) 0.0450(5) 0.3781(3) 0.0218(18) Uani 1 1 d . . .
C2 C 0.5722(8) 0.0774(5) 0.3835(3) 0.0203(18) Uani 1 1 d . . .
H2 H 0.5831 0.1209 0.4042 0.024 Uiso 1 1 calc R . .
C3 C 0.6938(9) 0.0500(5) 0.3600(3) 0.0245(19) Uani 1 1 d . . .
H3 H 0.7855 0.0735 0.3649 0.029 Uiso 1 1 calc R . .
C4 C 0.6754(9) -0.0127(5) 0.3293(3) 0.028(2) Uani 1 1 d . . .
C5 C 0.5418(8) -0.0482(5) 0.3227(3) 0.0225(19) Uani 1 1 d . . .
H5 H 0.5299 -0.0907 0.3015 0.027 Uiso 1 1 calc R . .
C6 C 0.4256(8) -0.0197(5) 0.3480(2) 0.0196(18) Uani 1 1 d . . .
C7 C 0.9191(8) -0.0044(6) 0.3045(3) 0.037(2) Uani 1 1 d . . .
H7A H 0.9060 0.0519 0.2956 0.055 Uiso 1 1 calc R . .
H7B H 0.9846 -0.0308 0.2830 0.055 Uiso 1 1 calc R . .
H7C H 0.9598 -0.0069 0.3352 0.055 Uiso 1 1 calc R . .
C8 C 0.2631(7) -0.1087(6) 0.3097(3) 0.027(2) Uani 1 1 d . . .
H8A H 0.2858 -0.0854 0.2799 0.041 Uiso 1 1 calc R . .
H8B H 0.1618 -0.1246 0.3104 0.041 Uiso 1 1 calc R . .
H8C H 0.3238 -0.1559 0.3150 0.041 Uiso 1 1 calc R . .
C9 C 0.1521(8) 0.1465(5) 0.3498(2) 0.0202(18) Uani 1 1 d . . .
C10 C 0.2114(8) 0.1360(6) 0.3071(3) 0.0243(19) Uani 1 1 d . . .
H10 H 0.2951 0.1036 0.3042 0.029 Uiso 1 1 calc R . .
C11 C 0.1535(8) 0.1709(5) 0.2677(3) 0.023(2) Uani 1 1 d . . .
H11 H 0.1971 0.1625 0.2389 0.028 Uiso 1 1 calc R . .
C12 C 0.0328(8) 0.2175(5) 0.2717(2) 0.0224(19) Uani 1 1 d . . .
C13 C -0.0324(8) 0.2301(5) 0.3142(3) 0.0205(18) Uani 1 1 d . . .
H13 H -0.1153 0.2631 0.3167 0.025 Uiso 1 1 calc R . .
C14 C 0.0260(8) 0.1935(5) 0.3526(3) 0.0203(18) Uani 1 1 d . . .
C15 C 0.0330(9) 0.2475(6) 0.1923(3) 0.033(2) Uani 1 1 d . . .
H15A H 0.1279 0.2731 0.1914 0.049 Uiso 1 1 calc R . .
H15B H -0.0290 0.2718 0.1691 0.049 Uiso 1 1 calc R . .
H15C H 0.0431 0.1899 0.1862 0.049 Uiso 1 1 calc R . .
C16 C -0.1523(8) 0.2527(6) 0.4021(3) 0.030(2) Uani 1 1 d . . .
H16A H -0.1334 0.3057 0.3888 0.046 Uiso 1 1 calc R . .
H16B H -0.1732 0.2587 0.4347 0.046 Uiso 1 1 calc R . .
H16C H -0.2350 0.2282 0.3868 0.046 Uiso 1 1 calc R . .
C17 C 0.3514(8) 0.1997(5) 0.4369(3) 0.0229(18) Uani 1 1 d . . .
C18 C 0.3396(9) 0.2734(5) 0.4170(2) 0.0223(19) Uani 1 1 d . . .
H18 H 0.2716 0.2803 0.3932 0.027 Uiso 1 1 calc R . .
C19 C 0.4223(9) 0.3391(5) 0.4300(3) 0.0247(19) Uani 1 1 d . . .
H19 H 0.4124 0.3900 0.4156 0.030 Uiso 1 1 calc R . .
C20 C 0.5211(8) 0.3267(5) 0.4653(3) 0.0233(19) Uani 1 1 d . . .
C21 C 0.5338(8) 0.2539(5) 0.4871(3) 0.0236(19) Uani 1 1 d . . .
H21 H 0.6003 0.2472 0.5114 0.028 Uiso 1 1 calc R . .
C22 C 0.4480(8) 0.1905(5) 0.4732(2) 0.0199(18) Uani 1 1 d . . .
C23 C 0.6342(10) 0.4563(6) 0.4544(3) 0.045(3) Uani 1 1 d . . .
H23A H 0.6631 0.4418 0.4234 0.067 Uiso 1 1 calc R . .
H23B H 0.7092 0.4894 0.4684 0.067 Uiso 1 1 calc R . .
H23C H 0.5440 0.4865 0.4534 0.067 Uiso 1 1 calc R . .
C24 C 0.5620(9) 0.1008(5) 0.5251(3) 0.029(2) Uani 1 1 d . . .
H24A H 0.6561 0.1158 0.5127 0.044 Uiso 1 1 calc R . .
H24B H 0.5626 0.0437 0.5333 0.044 Uiso 1 1 calc R . .
H24C H 0.5418 0.1332 0.5522 0.044 Uiso 1 1 calc R . .
O1 O 0.7837(5) -0.0445(4) 0.3038(2) 0.0298(15) Uani 1 1 d . . .
O2 O 0.2891(5) -0.0509(4) 0.34415(18) 0.0246(13) Uani 1 1 d . . .
O3 O -0.0306(5) 0.2592(4) 0.23705(18) 0.0249(13) Uani 1 1 d . . .
O4 O -0.0277(5) 0.2020(4) 0.39630(17) 0.0275(14) Uani 1 1 d . . .
O5 O 0.6147(6) 0.3854(4) 0.48048(19) 0.0325(15) Uani 1 1 d . . .
O6 O 0.4537(6) 0.1150(4) 0.49154(19) 0.0274(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C17 2.253(8) . ?
Bi1 C9 2.256(7) . ?
Bi1 C1 2.274(8) . ?
C1 C2 1.351(11) . ?
C1 C6 1.398(11) . ?
C2 C3 1.402(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(11) . ?
C3 H3 0.9500 . ?
C4 O1 1.361(10) . ?
C4 C5 1.390(11) . ?
C5 C6 1.396(10) . ?
C5 H5 0.9500 . ?
C6 O2 1.377(9) . ?
C7 O1 1.426(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O2 1.416(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.381(11) . ?
C9 C14 1.413(11) . ?
C10 C11 1.401(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(11) . ?
C11 H11 0.9500 . ?
C12 O3 1.365(10) . ?
C12 C13 1.403(10) . ?
C13 C14 1.393(11) . ?
C13 H13 0.9500 . ?
C14 O4 1.384(9) . ?
C15 O3 1.455(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O4 1.445(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.363(11) . ?
C17 C22 1.403(10) . ?
C18 C19 1.391(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(11) . ?
C20 O5 1.383(10) . ?
C21 C22 1.384(11) . ?
C21 H21 0.9500 . ?
C22 O6 1.369(10) . ?
C23 O5 1.417(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O6 1.429(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C17 Bi1 C9 93.4(3) . . ?
C17 Bi1 C1 90.2(3) . . ?
C9 Bi1 C1 92.6(3) . . ?
C2 C1 C6 118.0(7) . . ?
C2 C1 Bi1 125.4(6) . . ?
C6 C1 Bi1 116.6(5) . . ?
C1 C2 C3 123.1(8) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 117.7(8) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
O1 C4 C5 115.0(8) . . ?
O1 C4 C3 123.8(8) . . ?
C5 C4 C3 121.2(8) . . ?
C4 C5 C6 118.4(8) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
O2 C6 C5 122.9(7) . . ?
O2 C6 C1 115.6(7) . . ?
C5 C6 C1 121.5(7) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 117.1(7) . . ?
C10 C9 Bi1 124.0(6) . . ?
C14 C9 Bi1 118.8(5) . . ?
C9 C10 C11 122.8(7) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
O3 C12 C11 125.4(7) . . ?
O3 C12 C13 113.5(7) . . ?
C11 C12 C13 121.0(7) . . ?
C14 C13 C12 119.1(7) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O4 C14 C13 124.4(7) . . ?
O4 C14 C9 114.2(7) . . ?
C13 C14 C9 121.3(7) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.3(8) . . ?
C18 C17 Bi1 125.2(6) . . ?
C22 C17 Bi1 116.4(6) . . ?
C17 C18 C19 123.1(8) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C18 C19 C20 116.8(8) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
C21 C20 O5 114.7(7) . . ?
C21 C20 C19 122.1(8) . . ?
O5 C20 C19 123.3(8) . . ?
C20 C21 C22 118.9(7) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
O6 C22 C21 124.2(7) . . ?
O6 C22 C17 115.0(7) . . ?
C21 C22 C17 120.8(8) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 O1 C7 117.8(7) . . ?
C6 O2 C8 118.2(6) . . ?
C12 O3 C15 115.4(6) . . ?
C14 O4 C16 117.3(6) . . ?
C20 O5 C23 119.6(7) . . ?
C22 O6 C24 116.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 Bi1 C1 C2 12.0(7) . . . . ?
C9 Bi1 C1 C2 105.4(7) . . . . ?
C17 Bi1 C1 C6 -167.5(6) . . . . ?
C9 Bi1 C1 C6 -74.2(6) . . . . ?
C6 C1 C2 C3 1.0(12) . . . . ?
Bi1 C1 C2 C3 -178.5(6) . . . . ?
C1 C2 C3 C4 1.0(13) . . . . ?
C2 C3 C4 O1 179.2(8) . . . . ?
C2 C3 C4 C5 -1.3(13) . . . . ?
O1 C4 C5 C6 179.1(7) . . . . ?
C3 C4 C5 C6 -0.5(13) . . . . ?
C4 C5 C6 O2 -179.8(7) . . . . ?
C4 C5 C6 C1 2.6(12) . . . . ?
C2 C1 C6 O2 179.4(7) . . . . ?
Bi1 C1 C6 O2 -1.0(9) . . . . ?
C2 C1 C6 C5 -2.9(12) . . . . ?
Bi1 C1 C6 C5 176.7(6) . . . . ?
C17 Bi1 C9 C10 101.0(7) . . . . ?
C1 Bi1 C9 C10 10.7(7) . . . . ?
C17 Bi1 C9 C14 -82.6(7) . . . . ?
C1 Bi1 C9 C14 -173.0(7) . . . . ?
C14 C9 C10 C11 1.2(13) . . . . ?
Bi1 C9 C10 C11 177.7(6) . . . . ?
C9 C10 C11 C12 0.0(13) . . . . ?
C10 C11 C12 O3 175.9(8) . . . . ?
C10 C11 C12 C13 -0.2(13) . . . . ?
O3 C12 C13 C14 -177.4(7) . . . . ?
C11 C12 C13 C14 -0.9(12) . . . . ?
C12 C13 C14 O4 179.3(7) . . . . ?
C12 C13 C14 C9 2.2(12) . . . . ?
C10 C9 C14 O4 -179.7(7) . . . . ?
Bi1 C9 C14 O4 3.7(10) . . . . ?
C10 C9 C14 C13 -2.3(12) . . . . ?
Bi1 C9 C14 C13 -178.9(6) . . . . ?
C9 Bi1 C17 C18 7.9(7) . . . . ?
C1 Bi1 C17 C18 100.5(7) . . . . ?
C9 Bi1 C17 C22 -168.4(6) . . . . ?
C1 Bi1 C17 C22 -75.7(6) . . . . ?
C22 C17 C18 C19 2.3(12) . . . . ?
Bi1 C17 C18 C19 -173.9(6) . . . . ?
C17 C18 C19 C20 -0.1(12) . . . . ?
C18 C19 C20 C21 -1.7(12) . . . . ?
C18 C19 C20 O5 177.2(7) . . . . ?
O5 C20 C21 C22 -177.8(7) . . . . ?
C19 C20 C21 C22 1.2(12) . . . . ?
C20 C21 C22 O6 178.3(7) . . . . ?
C20 C21 C22 C17 1.1(12) . . . . ?
C18 C17 C22 O6 179.8(7) . . . . ?
Bi1 C17 C22 O6 -3.7(8) . . . . ?
C18 C17 C22 C21 -2.8(11) . . . . ?
Bi1 C17 C22 C21 173.7(6) . . . . ?
C5 C4 O1 C7 172.1(7) . . . . ?
C3 C4 O1 C7 -8.4(12) . . . . ?
C5 C6 O2 C8 -6.5(11) . . . . ?
C1 C6 O2 C8 171.2(7) . . . . ?
C11 C12 O3 C15 4.0(12) . . . . ?
C13 C12 O3 C15 -179.6(7) . . . . ?
C13 C14 O4 C16 -0.3(12) . . . . ?
C9 C14 O4 C16 177.0(7) . . . . ?
C21 C20 O5 C23 166.1(8) . . . . ?
C19 C20 O5 C23 -13.0(12) . . . . ?
C21 C22 O6 C24 -4.2(11) . . . . ?
C17 C22 O6 C24 173.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.613
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.278
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_23aprbm
_database_code_depnum_ccdc_archive 'CCDC 1005300'
_audit_update_record             
;
2014-05-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.295(5)
_cell_length_b                   11.212(5)
_cell_length_c                   16.895(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.326(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2298.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi1 Bi 0.79544(2) 1.06144(2) 0.190620(15)
C1 C 0.7777(6) 0.9111(6) 0.0983(4)
C2 C 0.8221(6) 0.7973(6) 0.1128(4)
C3 C 0.8012(6) 0.7094(7) 0.0549(4)
H3 H 0.8317 0.6340 0.0657
C4 C 0.7357(6) 0.7305(7) -0.0193(5)
C5 C 0.6906(5) 0.8423(7) -0.0329(4)
H5 H 0.6450 0.8575 -0.0814
C6 C 0.7107(5) 0.9340(7) 0.0236(4)
C7 C 0.6631(6) 1.0555(7) 0.0009(4)
H7A H 0.6257 1.0540 -0.0535
H7B H 0.7214 1.1133 0.0060
H7C H 0.6119 1.0766 0.0358
C8 C 0.8933(6) 0.7658(7) 0.1919(5)
H8A H 0.9431 0.8303 0.2086
H8B H 0.9346 0.6948 0.1855
H8C H 0.8471 0.7524 0.2318
C9 C 0.7153(7) 0.6322(8) -0.0813(5)
H9A H 0.6533 0.6529 -0.1212
H9B H 0.7003 0.5590 -0.0557
H9C H 0.7795 0.6225 -0.1064
C10 C 0.9810(5) 1.0820(6) 0.2336(4)
C11 C 1.0617(6) 1.0562(6) 0.1847(4)
C12 C 1.1694(6) 1.0905(7) 0.2108(4)
H12 H 1.2224 1.0728 0.1791
C13 C 1.2016(6) 1.1508(7) 0.2833(5)
C14 C 1.1207(6) 1.1779(7) 0.3281(4)
H14 H 1.1404 1.2191 0.3761
C15 C 1.0113(6) 1.1462(7) 0.3046(5)
C16 C 0.9266(6) 1.1863(7) 0.3541(4)
H16A H 0.9630 1.2226 0.4027
H16B H 0.8848 1.1187 0.3669
H16C H 0.8780 1.2432 0.3241
C17 C 1.3195(6) 1.1864(9) 0.3089(5)
H17A H 1.3227 1.2587 0.3396
H17B H 1.3536 1.1990 0.2623
H17C H 1.3578 1.1242 0.3412
C18 C 0.5422(6) 0.9921(7) 0.1944(4)
H18A H 0.5468 1.0775 0.1928
H18B H 0.4667 0.9686 0.1922
H18C H 0.5703 0.9589 0.1494
C19 C 0.5523(6) 0.9024(7) 0.3308(4)
H19 H 0.4757 0.9017 0.3205
C20 C 0.6069(6) 0.8595(6) 0.4045(4)
C21 C 0.7206(6) 0.8618(6) 0.4159(4)
H21 H 0.7585 0.8319 0.4639
C22 C 0.5419(6) 0.8130(8) 0.4659(5)
H22A H 0.5877 0.7615 0.5026
H22B H 0.4794 0.7690 0.4395
H22C H 0.5171 0.8786 0.4948
C23 C 0.7261(5) 0.9515(6) 0.2877(4)
C24 C 0.7822(6) 0.9059(6) 0.3603(4)
C25 C 0.9061(6) 0.8922(7) 0.3804(4)
H25A H 0.9320 0.9284 0.4315
H25B H 0.9401 0.9305 0.3399
H25C H 0.9249 0.8090 0.3827
C26 C 0.6104(6) 0.9463(6) 0.2722(4)
C27 C 1.0351(6) 0.9993(7) 0.1017(4)
H27A H 1.0924 1.0181 0.0712
H27B H 0.9661 1.0297 0.0744
H27C H 1.0302 0.9143 0.1071

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_23jana_0m
_database_code_depnum_ccdc_archive 'CCDC 1005301'
_audit_update_record             
;
2014-05-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H21 Bi'
_chemical_formula_sum            'C21 H21 Bi'
_chemical_formula_weight         482.36

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.0883(6)
_cell_length_b                   10.1508(11)
_cell_length_c                   16.5356(18)
_cell_angle_alpha                91.151(3)
_cell_angle_beta                 95.535(3)
_cell_angle_gamma                95.308(3)
_cell_volume                     846.08(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    10.414
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9726
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.35
_reflns_number_total             4208
_reflns_number_gt                3837
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4208
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   0.612
_refine_ls_restrained_S_all      0.612
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.003

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 0.62295(2) 0.622158(12) 0.247528(7) 0.01097(7) Uani 1 1 d . . .
C1 C 0.3603(7) 0.7038(4) 0.1466(2) 0.0132(7) Uani 1 1 d . . .
C2 C 0.4231(8) 0.8324(4) 0.1201(2) 0.0142(7) Uani 1 1 d . . .
C3 C 0.2692(8) 0.8792(4) 0.0546(2) 0.0166(8) Uani 1 1 d . . .
H4 H 0.3099 0.9646 0.0374 0.020 Uiso 1 1 calc R . .
C4 C 0.0562(8) 0.8008(4) 0.0145(2) 0.0188(8) Uani 1 1 d . . .
H3 H -0.0450 0.8337 -0.0290 0.023 Uiso 1 1 calc R . .
C5 C -0.0047(8) 0.6727(4) 0.0398(2) 0.0186(8) Uani 1 1 d . . .
H2 H -0.1461 0.6190 0.0132 0.022 Uiso 1 1 calc R . .
C6 C 0.1484(8) 0.6255(4) 0.1054(2) 0.0139(7) Uani 1 1 d . . .
H1 H 0.1081 0.5396 0.1221 0.017 Uiso 1 1 calc R . .
C7 C 0.6539(8) 0.9200(4) 0.1625(2) 0.0177(8) Uani 1 1 d . . .
H5 H 0.6653 1.0047 0.1377 0.027 Uiso 1 1 calc R . .
H6 H 0.8153 0.8795 0.1580 0.027 Uiso 1 1 calc R . .
H7 H 0.6278 0.9313 0.2189 0.027 Uiso 1 1 calc R . .
C8 C 0.4525(7) 0.7263(4) 0.3501(2) 0.0125(7) Uani 1 1 d . . .
C9 C 0.2743(8) 0.8205(4) 0.3360(2) 0.0147(7) Uani 1 1 d . . .
H14 H 0.2131 0.8380 0.2828 0.018 Uiso 1 1 calc R . .
C10 C 0.1849(9) 0.8895(4) 0.4002(2) 0.0197(8) Uani 1 1 d . . .
H8 H 0.0636 0.9517 0.3899 0.024 Uiso 1 1 calc R . .
C11 C 0.2785(9) 0.8646(4) 0.4794(2) 0.0204(8) Uani 1 1 d . . .
H9 H 0.2212 0.9106 0.5226 0.025 Uiso 1 1 calc R . .
C12 C 0.4583(8) 0.7706(4) 0.4941(2) 0.0168(8) Uani 1 1 d . . .
H10 H 0.5201 0.7541 0.5473 0.020 Uiso 1 1 calc R . .
C13 C 0.5477(7) 0.7006(4) 0.4300(2) 0.0134(7) Uani 1 1 d . . .
C14 C 0.7423(8) 0.5995(4) 0.4487(2) 0.0177(8) Uani 1 1 d . . .
H12 H 0.9094 0.6294 0.4297 0.026 Uiso 1 1 calc R . .
H13 H 0.6754 0.5166 0.4220 0.026 Uiso 1 1 calc R . .
H11 H 0.7663 0.5881 0.5064 0.026 Uiso 1 1 calc R . .
C15 C 0.3605(7) 0.4322(4) 0.2547(2) 0.0115(7) Uani 1 1 d . . .
C16 C 0.3871(8) 0.3237(4) 0.2023(2) 0.0155(8) Uani 1 1 d . . .
C17 C 0.2402(8) 0.2046(4) 0.2124(2) 0.0181(8) Uani 1 1 d . . .
H15 H 0.2587 0.1324 0.1786 0.022 Uiso 1 1 calc R . .
C18 C 0.0654(9) 0.1903(4) 0.2721(3) 0.0225(9) Uani 1 1 d . . .
H16 H -0.0328 0.1095 0.2774 0.027 Uiso 1 1 calc R . .
C19 C 0.0373(8) 0.2968(4) 0.3238(2) 0.0176(8) Uani 1 1 d . . .
H17 H -0.0778 0.2878 0.3642 0.021 Uiso 1 1 calc R . .
C20 C 0.1838(8) 0.4167(4) 0.3143(2) 0.0145(7) Uani 1 1 d . . .
H18 H 0.1639 0.4885 0.3483 0.017 Uiso 1 1 calc R . .
C21 C 0.5717(8) 0.3358(4) 0.1368(2) 0.0192(8) Uani 1 1 d . . .
H19 H 0.5504 0.2557 0.1039 0.029 Uiso 1 1 calc R . .
H21 H 0.7515 0.3503 0.1611 0.029 Uiso 1 1 calc R . .
H20 H 0.5314 0.4089 0.1034 0.029 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C15 2.254(4) . ?
Bi1 C1 2.256(4) . ?
Bi1 C8 2.265(4) . ?
C1 C6 1.392(5) . ?
C1 C2 1.403(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.512(5) . ?
C3 C4 1.389(6) . ?
C3 H4 0.9300 . ?
C4 C5 1.391(6) . ?
C4 H3 0.9300 . ?
C5 C6 1.393(5) . ?
C5 H2 0.9300 . ?
C6 H1 0.9300 . ?
C7 H5 0.9600 . ?
C7 H6 0.9600 . ?
C7 H7 0.9600 . ?
C8 C9 1.386(5) . ?
C8 C13 1.400(5) . ?
C9 C10 1.394(5) . ?
C9 H14 0.9300 . ?
C10 C11 1.387(6) . ?
C10 H8 0.9300 . ?
C11 C12 1.390(6) . ?
C11 H9 0.9300 . ?
C12 C13 1.399(5) . ?
C12 H10 0.9300 . ?
C13 C14 1.507(5) . ?
C14 H12 0.9600 . ?
C14 H13 0.9600 . ?
C14 H11 0.9600 . ?
C15 C20 1.398(5) . ?
C15 C16 1.411(5) . ?
C16 C17 1.384(5) . ?
C16 C21 1.501(5) . ?
C17 C18 1.392(6) . ?
C17 H15 0.9300 . ?
C18 C19 1.392(6) . ?
C18 H16 0.9300 . ?
C19 C20 1.387(5) . ?
C19 H17 0.9300 . ?
C20 H18 0.9300 . ?
C21 H19 0.9600 . ?
C21 H21 0.9600 . ?
C21 H20 0.9600 . ?

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
C15 Bi1 C1 94.67(13) . . ?
C15 Bi1 C8 94.65(13) . . ?
C1 Bi1 C8 95.75(13) . . ?
C6 C1 C2 118.9(3) . . ?
C6 C1 Bi1 121.2(3) . . ?
C2 C1 Bi1 119.7(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 120.1(4) . . ?
C1 C2 C7 120.5(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H4 119.3 . . ?
C2 C3 H4 119.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H3 120.2 . . ?
C5 C4 H3 120.2 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H2 120.3 . . ?
C6 C5 H2 120.3 . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H1 119.2 . . ?
C5 C6 H1 119.2 . . ?
C2 C7 H5 109.5 . . ?
C2 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C2 C7 H7 109.5 . . ?
H5 C7 H7 109.5 . . ?
H6 C7 H7 109.5 . . ?
C9 C8 C13 119.8(3) . . ?
C9 C8 Bi1 122.1(3) . . ?
C13 C8 Bi1 118.0(3) . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H14 119.5 . . ?
C10 C9 H14 119.5 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H8 120.3 . . ?
C9 C10 H8 120.3 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H9 120.1 . . ?
C12 C11 H9 120.1 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H10 119.5 . . ?
C13 C12 H10 119.5 . . ?
C12 C13 C8 118.8(4) . . ?
C12 C13 C14 119.3(3) . . ?
C8 C13 C14 121.9(3) . . ?
C13 C14 H12 109.5 . . ?
C13 C14 H13 109.5 . . ?
H12 C14 H13 109.5 . . ?
C13 C14 H11 109.5 . . ?
H12 C14 H11 109.5 . . ?
H13 C14 H11 109.5 . . ?
C20 C15 C16 119.1(4) . . ?
C20 C15 Bi1 120.8(3) . . ?
C16 C15 Bi1 119.9(3) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C21 120.0(3) . . ?
C15 C16 C21 121.1(4) . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H15 119.3 . . ?
C18 C17 H15 119.3 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H16 120.0 . . ?
C17 C18 H16 120.0 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H17 120.5 . . ?
C18 C19 H17 120.5 . . ?
C19 C20 C15 121.5(4) . . ?
C19 C20 H18 119.3 . . ?
C15 C20 H18 119.3 . . ?
C16 C21 H19 109.5 . . ?
C16 C21 H21 109.5 . . ?
H19 C21 H21 109.5 . . ?
C16 C21 H20 109.5 . . ?
H19 C21 H20 109.5 . . ?
H21 C21 H20 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 Bi1 C1 C6 -9.9(3) . . . . ?
C8 Bi1 C1 C6 -105.0(3) . . . . ?
C15 Bi1 C1 C2 175.4(3) . . . . ?
C8 Bi1 C1 C2 80.2(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
Bi1 C1 C2 C3 176.2(3) . . . . ?
C6 C1 C2 C7 -179.2(4) . . . . ?
Bi1 C1 C2 C7 -4.3(5) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C7 C2 C3 C4 179.9(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
Bi1 C1 C6 C5 -176.0(3) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C15 Bi1 C8 C9 -103.2(3) . . . . ?
C1 Bi1 C8 C9 -8.0(3) . . . . ?
C15 Bi1 C8 C13 81.6(3) . . . . ?
C1 Bi1 C8 C13 176.8(3) . . . . ?
C13 C8 C9 C10 -0.7(6) . . . . ?
Bi1 C8 C9 C10 -175.8(3) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C8 -0.1(6) . . . . ?
C11 C12 C13 C14 -179.9(4) . . . . ?
C9 C8 C13 C12 0.4(5) . . . . ?
Bi1 C8 C13 C12 175.7(3) . . . . ?
C9 C8 C13 C14 -179.8(4) . . . . ?
Bi1 C8 C13 C14 -4.5(5) . . . . ?
C1 Bi1 C15 C20 -99.2(3) . . . . ?
C8 Bi1 C15 C20 -3.0(3) . . . . ?
C1 Bi1 C15 C16 85.4(3) . . . . ?
C8 Bi1 C15 C16 -178.4(3) . . . . ?
C20 C15 C16 C17 -1.0(6) . . . . ?
Bi1 C15 C16 C17 174.5(3) . . . . ?
C20 C15 C16 C21 179.3(4) . . . . ?
Bi1 C15 C16 C21 -5.2(5) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C21 C16 C17 C18 -179.4(4) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C15 -0.8(6) . . . . ?
C16 C15 C20 C19 1.0(6) . . . . ?
Bi1 C15 C20 C19 -174.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.170
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.6, Nqual =   0, Ralpha = 0.025
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_25augc_0m
_database_code_depnum_ccdc_archive 'CCDC 1005302'
_audit_update_record             
;
2014-05-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 Bi'
_chemical_formula_weight         524.44

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_HALL  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7104(9)
_cell_length_b                   8.1516(5)
_cell_length_c                   16.0978(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6390(10)
_cell_angle_gamma                90.00
_cell_volume                     2003.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.34

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    8.803
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14192
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3923
_reflns_number_gt                3679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0265P)²+1.2500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3923
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.193145(6) -0.045946(12) 0.274899(6) 0.01372(5) Uani 1 1 d . . .
C1 C 0.27807(17) -0.2042(3) 0.37995(18) 0.0144(6) Uani 1 1 d . . .
C2 C 0.32894(18) -0.3172(3) 0.34748(18) 0.0145(6) Uani 1 1 d . . .
C3 C 0.3840(2) -0.4230(4) 0.4031(2) 0.0193(6) Uani 1 1 d . . .
H3 H 0.4189 -0.4963 0.3817 0.023 Uiso 1 1 calc R . .
C4 C 0.3878(2) -0.4214(4) 0.4893(2) 0.0210(7) Uani 1 1 d . . .
H4 H 0.4245 -0.4937 0.5257 0.025 Uiso 1 1 calc R . .
C5 C 0.33687(19) -0.3118(4) 0.52110(19) 0.0190(6) Uani 1 1 d . . .
H5 H 0.3388 -0.3127 0.5793 0.023 Uiso 1 1 calc R . .
C6 C 0.28234(18) -0.1992(4) 0.46829(18) 0.0155(6) Uani 1 1 d . . .
C7 C 0.3251(2) -0.3326(4) 0.2531(2) 0.0223(7) Uani 1 1 d . . .
H7A H 0.3637 -0.4187 0.2443 0.033 Uiso 1 1 calc R . .
H7B H 0.3430 -0.2309 0.2323 0.033 Uiso 1 1 calc R . .
H7C H 0.2663 -0.3578 0.2229 0.033 Uiso 1 1 calc R . .
C8 C 0.2322(2) -0.0797(4) 0.5101(2) 0.0214(7) Uani 1 1 d . . .
H8A H 0.2280 0.0238 0.4809 0.032 Uiso 1 1 calc R . .
H8B H 0.2622 -0.0650 0.5688 0.032 Uiso 1 1 calc R . .
H8C H 0.1745 -0.1217 0.5070 0.032 Uiso 1 1 calc R . .
C9 C 0.10768(18) 0.1017(4) 0.34430(19) 0.0162(6) Uani 1 1 d . . .
C10 C 0.0401(2) 0.0067(4) 0.3646(2) 0.0182(6) Uani 1 1 d . . .
C11 C -0.0235(2) 0.0849(4) 0.3986(2) 0.0234(7) Uani 1 1 d . . .
H11 H -0.0686 0.0237 0.4116 0.028 Uiso 1 1 calc R . .
C12 C -0.0200(2) 0.2518(4) 0.4129(2) 0.0258(7) Uani 1 1 d . . .
H12 H -0.0620 0.3024 0.4363 0.031 Uiso 1 1 calc R . .
C13 C 0.0462(2) 0.3441(4) 0.3924(2) 0.0237(7) Uani 1 1 d . . .
H13 H 0.0484 0.4565 0.4026 0.028 Uiso 1 1 calc R . .
C14 C 0.10933(19) 0.2717(4) 0.35688(19) 0.0193(6) Uani 1 1 d . . .
C15 C 0.0345(2) -0.1764(4) 0.3521(2) 0.0235(7) Uani 1 1 d . . .
H15A H -0.0132 -0.2186 0.3735 0.035 Uiso 1 1 calc R . .
H15B H 0.0883 -0.2260 0.3825 0.035 Uiso 1 1 calc R . .
H15C H 0.0250 -0.2011 0.2923 0.035 Uiso 1 1 calc R . .
C16 C 0.1774(2) 0.3795(4) 0.3332(3) 0.0323(8) Uani 1 1 d . . .
H16A H 0.1696 0.4904 0.3501 0.048 Uiso 1 1 calc R . .
H16B H 0.1714 0.3754 0.2725 0.048 Uiso 1 1 calc R . .
H16C H 0.2347 0.3418 0.3619 0.048 Uiso 1 1 calc R . .
C17 C 0.30484(18) 0.1181(4) 0.2532(2) 0.0157(6) Uani 1 1 d . . .
C18 C 0.29555(19) 0.1635(4) 0.16700(19) 0.0181(6) Uani 1 1 d . . .
C19 C 0.3658(2) 0.2372(4) 0.1422(2) 0.0215(6) Uani 1 1 d . . .
H19 H 0.3601 0.2666 0.0854 0.026 Uiso 1 1 calc R . .
C20 C 0.4438(2) 0.2670(4) 0.2011(2) 0.0224(7) Uani 1 1 d . . .
H20 H 0.4905 0.3154 0.1839 0.027 Uiso 1 1 calc R . .
C21 C 0.45200(19) 0.2248(4) 0.2854(2) 0.0211(6) Uani 1 1 d . . .
H21 H 0.5046 0.2451 0.3248 0.025 Uiso 1 1 calc R . .
C22 C 0.38300(19) 0.1520(4) 0.31317(19) 0.0177(6) Uani 1 1 d . . .
C23 C 0.2122(2) 0.1350(4) 0.0996(2) 0.0265(7) Uani 1 1 d . . .
H23A H 0.2175 0.1833 0.0467 0.040 Uiso 1 1 calc R . .
H23B H 0.1639 0.1844 0.1174 0.040 Uiso 1 1 calc R . .
H23C H 0.2021 0.0193 0.0918 0.040 Uiso 1 1 calc R . .
C24 C 0.3968(2) 0.1173(4) 0.4072(2) 0.0246(7) Uani 1 1 d . . .
H24A H 0.4152 0.0055 0.4184 0.037 Uiso 1 1 calc R . .
H24B H 0.3430 0.1348 0.4244 0.037 Uiso 1 1 calc R . .
H24C H 0.4411 0.1893 0.4389 0.037 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C9 2.282(3) . ?
Bi1 C1 2.289(3) . ?
Bi1 C17 2.298(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.408(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.511(4) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(4) . ?
C5 H5 0.9300 . ?
C6 C8 1.507(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.399(4) . ?
C9 C10 1.414(4) . ?
C10 C11 1.400(5) . ?
C10 C15 1.505(4) . ?
C11 C12 1.379(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C16 1.501(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.399(4) . ?
C17 C18 1.410(4) . ?
C18 C19 1.395(4) . ?
C18 C23 1.509(4) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(4) . ?
C21 H21 0.9300 . ?
C22 C24 1.505(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
C9 Bi1 C1 104.08(10) . . ?
C9 Bi1 C17 109.04(11) . . ?
C1 Bi1 C17 96.16(10) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 Bi1 112.3(2) . . ?
C6 C1 Bi1 127.6(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 117.9(3) . . ?
C1 C2 C7 122.6(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C8 117.6(3) . . ?
C1 C6 C8 124.3(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 119.9(3) . . ?
C14 C9 Bi1 126.9(2) . . ?
C10 C9 Bi1 112.6(2) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 C15 118.7(3) . . ?
C9 C10 C15 122.4(3) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 119.4(3) . . ?
C13 C14 C16 118.4(3) . . ?
C9 C14 C16 122.2(3) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.9(3) . . ?
C22 C17 Bi1 126.0(2) . . ?
C18 C17 Bi1 113.4(2) . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 C23 118.2(3) . . ?
C17 C18 C23 122.6(3) . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.5(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 118.9(3) . . ?
C21 C22 C24 117.6(3) . . ?
C17 C22 C24 123.5(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 Bi1 C1 C2 173.60(19) . . . . ?
C17 Bi1 C1 C2 -75.0(2) . . . . ?
C9 Bi1 C1 C6 -5.6(3) . . . . ?
C17 Bi1 C1 C6 105.9(2) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
Bi1 C1 C2 C3 -179.8(2) . . . . ?
C6 C1 C2 C7 177.9(3) . . . . ?
Bi1 C1 C2 C7 -1.3(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C7 C2 C3 C4 -176.9(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
C4 C5 C6 C8 -177.4(3) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
Bi1 C1 C6 C5 177.8(2) . . . . ?
C2 C1 C6 C8 178.3(3) . . . . ?
Bi1 C1 C6 C8 -2.6(4) . . . . ?
C1 Bi1 C9 C14 114.1(3) . . . . ?
C17 Bi1 C9 C14 12.4(3) . . . . ?
C1 Bi1 C9 C10 -74.8(2) . . . . ?
C17 Bi1 C9 C10 -176.6(2) . . . . ?
C14 C9 C10 C11 -1.1(5) . . . . ?
Bi1 C9 C10 C11 -172.8(2) . . . . ?
C14 C9 C10 C15 179.7(3) . . . . ?
Bi1 C9 C10 C15 7.9(4) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C15 C10 C11 C12 178.6(3) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C9 -2.2(5) . . . . ?
C12 C13 C14 C16 177.8(3) . . . . ?
C10 C9 C14 C13 2.5(5) . . . . ?
Bi1 C9 C14 C13 173.0(2) . . . . ?
C10 C9 C14 C16 -177.5(3) . . . . ?
Bi1 C9 C14 C16 -7.0(4) . . . . ?
C9 Bi1 C17 C22 81.6(3) . . . . ?
C1 Bi1 C17 C22 -25.6(3) . . . . ?
C9 Bi1 C17 C18 -108.6(2) . . . . ?
C1 Bi1 C17 C18 144.1(2) . . . . ?
C22 C17 C18 C19 2.1(4) . . . . ?
Bi1 C17 C18 C19 -168.4(2) . . . . ?
C22 C17 C18 C23 -178.2(3) . . . . ?
Bi1 C17 C18 C23 11.4(4) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C23 C18 C19 C20 179.7(3) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C17 1.6(4) . . . . ?
C20 C21 C22 C24 -177.3(3) . . . . ?
C18 C17 C22 C21 -2.6(4) . . . . ?
Bi1 C17 C22 C21 166.6(2) . . . . ?
C18 C17 C22 C24 176.2(3) . . . . ?
Bi1 C17 C22 C24 -14.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.109
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rj
_database_code_depnum_ccdc_archive 'CCDC 1005303'
_audit_update_record             
;
2014-05-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H85 Bi4 O12'
_chemical_formula_weight         2122.44

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'
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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.515(3)
_cell_length_b                   15.705(3)
_cell_length_c                   15.714(3)
_cell_angle_alpha                94.45(3)
_cell_angle_beta                 94.24(3)
_cell_angle_gamma                94.35(3)
_cell_volume                     3794.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2034
_exptl_absorpt_coefficient_mu    9.310
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.2575
_exptl_absorpt_correction_T_max  0.2575
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20503
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1914
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.50
_reflns_number_total             13850
_reflns_number_gt                8037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13850
_refine_ls_number_parameters     913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.1229
_refine_ls_wR_factor_ref         0.3650
_refine_ls_wR_factor_gt          0.3105
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          2.495
_refine_ls_shift/su_mean         0.018

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 0.15855(7) 0.70416(7) 0.20686(7) 0.0254(3) Uani 1 1 d . . .
Bi2 Bi 0.65128(6) 0.65133(6) 0.15130(6) 0.0175(3) Uani 1 1 d . . .
Bi3 Bi 0.70425(7) 0.70661(7) 0.65865(7) 0.0261(3) Uani 1 1 d . . .
Bi4 Bi 0.70679(7) 0.15857(6) 0.20423(7) 0.0265(3) Uani 1 1 d . . .
C1 C 0.0309(18) 0.7555(19) 0.210(2) 0.030(7) Uani 1 1 d . . .
C2 C 0.0131(19) 0.832(2) 0.252(2) 0.034(8) Uani 1 1 d . . .
H2 H 0.0555 0.8654 0.2877 0.041 Uiso 1 1 calc R . .
C3 C -0.069(2) 0.858(3) 0.240(2) 0.050(10) Uani 1 1 d . . .
H3 H -0.0791 0.9095 0.2690 0.061 Uiso 1 1 calc R . .
C4 C -0.1304(18) 0.821(2) 0.194(2) 0.038(8) Uani 1 1 d . . .
H4 H -0.1847 0.8421 0.1929 0.045 Uiso 1 1 calc R . .
C5 C -0.1175(17) 0.743(2) 0.1416(19) 0.034(9) Uani 1 1 d . . .
H5 H -0.1615 0.7156 0.1035 0.041 Uiso 1 1 calc R . .
C6 C -0.0355(18) 0.7118(19) 0.151(2) 0.029(7) Uani 1 1 d . . .
C7 C -0.082(2) 0.585(2) 0.063(3) 0.052(10) Uani 1 1 d . . .
H7A H -0.1370 0.5905 0.0867 0.078 Uiso 1 1 calc R . .
H7B H -0.0694 0.5260 0.0607 0.078 Uiso 1 1 calc R . .
H7C H -0.0850 0.6037 0.0063 0.078 Uiso 1 1 calc R . .
C8 C 0.135(2) 0.6149(17) 0.3083(16) 0.024(7) Uani 1 1 d . . .
C9 C 0.0549(16) 0.586(2) 0.3323(18) 0.031(7) Uani 1 1 d . . .
H9 H 0.0060 0.6091 0.3091 0.037 Uiso 1 1 calc R . .
C10 C 0.043(2) 0.5223(17) 0.390(3) 0.047(10) Uani 1 1 d . . .
H10 H -0.0107 0.5103 0.4101 0.056 Uiso 1 1 calc R . .
C11 C 0.112(2) 0.479(2) 0.416(2) 0.041(9) Uani 1 1 d . . .
H11 H 0.1037 0.4307 0.4459 0.049 Uiso 1 1 calc R . .
C12 C 0.194(2) 0.5079(19) 0.396(2) 0.035(8) Uani 1 1 d . . .
H12 H 0.2419 0.4853 0.4211 0.042 Uiso 1 1 calc R . .
C13 C 0.2053(18) 0.5722(18) 0.337(2) 0.031(7) Uani 1 1 d . . .
C14 C 0.356(2) 0.559(2) 0.3287(18) 0.044(10) Uani 1 1 d . . .
H14A H 0.3792 0.5801 0.3854 0.066 Uiso 1 1 calc R . .
H14B H 0.3973 0.5720 0.2883 0.066 Uiso 1 1 calc R . .
H14C H 0.3421 0.4985 0.3264 0.066 Uiso 1 1 calc R . .
C15 C 0.216(2) 0.8126(18) 0.297(3) 0.048(10) Uani 1 1 d . . .
C16 C 0.2233(19) 0.808(2) 0.385(2) 0.039(8) Uani 1 1 d . . .
H16 H 0.1994 0.7594 0.4066 0.047 Uiso 1 1 calc R . .
C17 C 0.263(3) 0.872(2) 0.441(2) 0.050(11) Uani 1 1 d . . .
H17 H 0.2577 0.8704 0.4995 0.060 Uiso 1 1 calc R . .
C18 C 0.310(3) 0.937(2) 0.409(2) 0.054(11) Uani 1 1 d . . .
H18 H 0.3410 0.9799 0.4456 0.064 Uiso 1 1 calc R . .
C19 C 0.3089(17) 0.9381(16) 0.321(2) 0.031(8) Uani 1 1 d . . .
H19 H 0.3433 0.9807 0.2983 0.037 Uiso 1 1 calc R . .
C20 C 0.261(2) 0.8804(18) 0.266(3) 0.059(13) Uani 1 1 d . . .
C21 C 0.303(3) 0.941(2) 0.142(3) 0.086(19) Uani 1 1 d . . .
H21A H 0.3243 0.9139 0.0924 0.129 Uiso 1 1 calc R . .
H21B H 0.3504 0.9654 0.1813 0.129 Uiso 1 1 calc R . .
H21C H 0.2677 0.9860 0.1257 0.129 Uiso 1 1 calc R . .
C22 C 0.6787(18) 0.6042(15) 0.0202(15) 0.024(7) Uani 1 1 d . . .
C23 C 0.6815(18) 0.5208(19) -0.016(2) 0.035(8) Uani 1 1 d . . .
H23 H 0.6642 0.4755 0.0156 0.042 Uiso 1 1 calc R . .
C24 C 0.7093(16) 0.503(2) -0.0962(18) 0.025(7) Uani 1 1 d . . .
H24 H 0.7041 0.4468 -0.1207 0.030 Uiso 1 1 calc R . .
C25 C 0.7415(16) 0.5617(18) -0.1366(15) 0.019(6) Uani 1 1 d . . .
H25 H 0.7646 0.5473 -0.1883 0.023 Uiso 1 1 calc R . .
C26 C 0.744(2) 0.643(2) -0.1083(18) 0.046(10) Uani 1 1 d . . .
H26 H 0.7651 0.6844 -0.1427 0.055 Uiso 1 1 calc R . .
C27 C 0.7150(17) 0.6717(15) -0.0280(18) 0.019(6) Uani 1 1 d . . .
C28 C 0.762(2) 0.8202(16) -0.037(2) 0.033(8) Uani 1 1 d . . .
H28A H 0.8167 0.8010 -0.0521 0.050 Uiso 1 1 calc R . .
H28B H 0.7719 0.8714 0.0009 0.050 Uiso 1 1 calc R . .
H28C H 0.7286 0.8320 -0.0882 0.050 Uiso 1 1 calc R . .
C29 C 0.5166(18) 0.6790(18) 0.110(2) 0.032(8) Uani 1 1 d . . .
C30 C 0.487(2) 0.6839(17) 0.0264(18) 0.031(8) Uani 1 1 d . . .
H30 H 0.5232 0.6693 -0.0163 0.037 Uiso 1 1 calc R . .
C31 C 0.4046(17) 0.7101(17) 0.0022(18) 0.021(6) Uani 1 1 d . . .
H31 H 0.3828 0.7050 -0.0548 0.025 Uiso 1 1 calc R . .
C32 C 0.3618(16) 0.7402(15) 0.0597(17) 0.018(6) Uani 1 1 d . . .
H32 H 0.3085 0.7607 0.0449 0.022 Uiso 1 1 calc R . .
C33 C 0.3920(17) 0.744(2) 0.146(2) 0.031(7) Uani 1 1 d . . .
H33 H 0.3581 0.7658 0.1880 0.038 Uiso 1 1 calc R . .
C34 C 0.4690(18) 0.7164(15) 0.1702(18) 0.021(6) Uani 1 1 d . . .
C35 C 0.463(2) 0.764(2) 0.318(2) 0.043(9) Uani 1 1 d . . .
H35A H 0.4645 0.8222 0.3047 0.064 Uiso 1 1 calc R . .
H35B H 0.4919 0.7606 0.3740 0.064 Uiso 1 1 calc R . .
H35C H 0.4037 0.7407 0.3180 0.064 Uiso 1 1 calc R . .
C36 C 0.608(2) 0.5170(17) 0.179(2) 0.034(8) Uani 1 1 d . . .
C37 C 0.5236(16) 0.4875(15) 0.1790(16) 0.015(5) Uani 1 1 d . . .
H37 H 0.4800 0.5204 0.1596 0.018 Uiso 1 1 calc R . .
C38 C 0.5023(17) 0.4054(18) 0.2092(16) 0.023(6) Uani 1 1 d . . .
H38 H 0.4449 0.3824 0.2047 0.027 Uiso 1 1 calc R . .
C39 C 0.562(2) 0.3635(15) 0.2425(17) 0.025(7) Uani 1 1 d . . .
H39 H 0.5462 0.3111 0.2631 0.030 Uiso 1 1 calc R . .
C40 C 0.645(2) 0.3913(16) 0.2491(18) 0.032(8) Uani 1 1 d . . .
H40 H 0.6874 0.3588 0.2725 0.038 Uiso 1 1 calc R . .
C41 C 0.6677(17) 0.4703(14) 0.2199(17) 0.017(6) Uani 1 1 d . . .
C42 C 0.8217(19) 0.464(2) 0.254(3) 0.057(12) Uani 1 1 d . . .
H42A H 0.8081 0.4518 0.3111 0.086 Uiso 1 1 calc R . .
H42B H 0.8754 0.4989 0.2575 0.086 Uiso 1 1 calc R . .
H42C H 0.8271 0.4110 0.2208 0.086 Uiso 1 1 calc R . .
C43 C 0.756(2) 0.713(2) 0.531(2) 0.046(10) Uani 1 1 d . . .
C44 C 0.830(2) 0.750(2) 0.5098(19) 0.033(7) Uani 1 1 d . . .
H44 H 0.8639 0.7845 0.5524 0.039 Uiso 1 1 calc R . .
C45 C 0.861(3) 0.741(2) 0.433(3) 0.048(10) Uani 1 1 d . . .
H45 H 0.9118 0.7740 0.4243 0.058 Uiso 1 1 calc R . .
C46 C 0.823(2) 0.688(2) 0.369(2) 0.033(8) Uani 1 1 d . . .
H46 H 0.8481 0.6813 0.3168 0.040 Uiso 1 1 calc R . .
C47 C 0.745(2) 0.6423(18) 0.381(2) 0.038(9) Uani 1 1 d . . .
H47 H 0.7157 0.6055 0.3375 0.046 Uiso 1 1 calc R . .
C48 C 0.709(2) 0.653(2) 0.464(2) 0.034(8) Uani 1 1 d . . .
C49 C 0.584(2) 0.5663(16) 0.4160(19) 0.044(10) Uani 1 1 d . . .
H49A H 0.5636 0.6050 0.3762 0.066 Uiso 1 1 calc R . .
H49B H 0.5360 0.5354 0.4374 0.066 Uiso 1 1 calc R . .
H49C H 0.6191 0.5267 0.3875 0.066 Uiso 1 1 calc R . .
C50 C 0.616(2) 0.8070(17) 0.632(2) 0.048(11) Uani 1 1 d . . .
C51 C 0.5914(19) 0.8342(19) 0.558(2) 0.033(8) Uani 1 1 d . . .
H51 H 0.6164 0.8120 0.5096 0.040 Uiso 1 1 calc R . .
C52 C 0.527(2) 0.897(2) 0.545(2) 0.058(13) Uani 1 1 d . . .
H52 H 0.5184 0.9222 0.4935 0.069 Uiso 1 1 calc R . .
C53 C 0.481(2) 0.9145(18) 0.614(2) 0.035(8) Uani 1 1 d . . .
H53 H 0.4286 0.9379 0.6046 0.042 Uiso 1 1 calc R . .
C54 C 0.510(2) 0.8994(18) 0.705(3) 0.058(13) Uani 1 1 d . . .
H54A H 0.5321 0.9531 0.7362 0.070 Uiso 1 1 calc R . .
H54B H 0.4603 0.8766 0.7331 0.070 Uiso 1 1 calc R . .
C55 C 0.5772(19) 0.8383(18) 0.7056(19) 0.026(7) Uani 1 1 d . . .
C56 C 0.560(2) 0.837(2) 0.852(2) 0.042(9) Uani 1 1 d . . .
H56A H 0.5688 0.8984 0.8632 0.064 Uiso 1 1 calc R . .
H56B H 0.5842 0.8104 0.9002 0.064 Uiso 1 1 calc R . .
H56C H 0.4994 0.8202 0.8423 0.064 Uiso 1 1 calc R . .
C57 C 0.8115(16) 0.7984(17) 0.7201(17) 0.021(6) Uani 1 1 d . . .
C58 C 0.808(3) 0.8894(17) 0.724(2) 0.043(10) Uani 1 1 d . . .
H58 H 0.7609 0.9120 0.6972 0.051 Uiso 1 1 calc R . .
C59 C 0.870(3) 0.941(3) 0.764(3) 0.071(14) Uani 1 1 d . . .
H59 H 0.8675 0.9997 0.7597 0.086 Uiso 1 1 calc R . .
C60 C 0.939(2) 0.914(2) 0.811(2) 0.039(8) Uani 1 1 d . . .
H60 H 0.9821 0.9517 0.8417 0.046 Uiso 1 1 calc R . .
C61 C 0.9392(18) 0.819(2) 0.810(2) 0.036(8) Uani 1 1 d . . .
H61 H 0.9806 0.7951 0.8448 0.043 Uiso 1 1 calc R . .
C62 C 0.880(2) 0.768(2) 0.760(2) 0.044(9) Uani 1 1 d . . .
C63 C 0.948(2) 0.645(3) 0.806(3) 0.059(12) Uani 1 1 d . . .
H63A H 1.0036 0.6583 0.7858 0.088 Uiso 1 1 calc R . .
H63B H 0.9344 0.5843 0.8018 0.088 Uiso 1 1 calc R . .
H63C H 0.9475 0.6677 0.8645 0.088 Uiso 1 1 calc R . .
C64 C 0.709(2) 0.025(2) 0.247(4) 0.077(16) Uani 1 1 d . . .
C65 C 0.751(2) 0.0081(18) 0.330(2) 0.045(10) Uani 1 1 d . . .
H65 H 0.7853 0.0511 0.3632 0.054 Uiso 1 1 calc R . .
C66 C 0.739(2) -0.065(3) 0.356(4) 0.082(16) Uani 1 1 d . . .
H66 H 0.7716 -0.0734 0.4064 0.099 Uiso 1 1 calc R . .
C67 C 0.6885(19) -0.1299(19) 0.325(2) 0.032(7) Uani 1 1 d . . .
H67 H 0.6821 -0.1805 0.3514 0.038 Uiso 1 1 calc R . .
C68 C 0.643(3) -0.1178(17) 0.246(3) 0.057(12) Uani 1 1 d . . .
H68 H 0.6083 -0.1626 0.2161 0.068 Uiso 1 1 calc R . .
C69 C 0.6527(18) -0.0361(17) 0.2125(18) 0.024(6) Uani 1 1 d . . .
C70 C 0.564(2) -0.0823(18) 0.086(2) 0.046(9) Uani 1 1 d . . .
H70A H 0.5931 -0.1340 0.0879 0.069 Uiso 1 1 calc R . .
H70B H 0.5569 -0.0673 0.0282 0.069 Uiso 1 1 calc R . .
H70C H 0.5082 -0.0911 0.1081 0.069 Uiso 1 1 calc R . .
C71 C 0.8045(17) 0.1360(17) 0.1156(15) 0.021(6) Uani 1 1 d . . .
C72 C 0.837(2) 0.0518(19) 0.084(2) 0.044(10) Uani 1 1 d . . .
H72 H 0.8170 0.0022 0.1073 0.053 Uiso 1 1 calc R . .
C73 C 0.891(2) 0.0457(18) 0.0243(19) 0.030(7) Uani 1 1 d . . .
H73 H 0.9122 -0.0069 0.0104 0.036 Uiso 1 1 calc R . .
C74 C 0.915(2) 0.1115(19) -0.016(3) 0.043(9) Uani 1 1 d . . .
H74 H 0.9482 0.1022 -0.0623 0.052 Uiso 1 1 calc R . .
C75 C 0.896(2) 0.197(2) 0.007(2) 0.044(9) Uani 1 1 d . . .
H75 H 0.9174 0.2437 -0.0203 0.052 Uiso 1 1 calc R . .
C76 C 0.839(2) 0.2057(17) 0.076(2) 0.036(8) Uani 1 1 d . . .
C77 C 0.835(2) 0.350(2) 0.057(2) 0.041(8) Uani 1 1 d . . .
H77A H 0.8961 0.3517 0.0508 0.061 Uiso 1 1 calc R . .
H77B H 0.8223 0.4018 0.0890 0.061 Uiso 1 1 calc R . .
H77C H 0.8039 0.3456 0.0017 0.061 Uiso 1 1 calc R . .
C78 C 0.801(2) 0.2177(17) 0.3088(16) 0.024(7) Uani 1 1 d . . .
C79 C 0.887(2) 0.222(2) 0.307(2) 0.047(10) Uani 1 1 d . . .
H79 H 0.9109 0.1925 0.2623 0.057 Uiso 1 1 calc R . .
C80 C 0.941(2) 0.269(3) 0.373(3) 0.057(11) Uani 1 1 d . . .
H80 H 1.0009 0.2710 0.3707 0.068 Uiso 1 1 calc R . .
C81 C 0.909(3) 0.310(2) 0.434(3) 0.053(10) Uani 1 1 d . . .
H81 H 0.9452 0.3397 0.4778 0.064 Uiso 1 1 calc R . .
C82 C 0.820(2) 0.3093(16) 0.437(2) 0.033(8) Uani 1 1 d . . .
H82 H 0.7951 0.3417 0.4791 0.040 Uiso 1 1 calc R . .
C83 C 0.773(2) 0.2624(16) 0.378(2) 0.032(8) Uani 1 1 d . . .
C84 C 0.644(4) 0.298(3) 0.439(3) 0.12(3) Uani 1 1 d . . .
H84A H 0.6683 0.2889 0.4951 0.175 Uiso 1 1 calc R . .
H84B H 0.5827 0.2814 0.4345 0.175 Uiso 1 1 calc R . .
H84C H 0.6529 0.3578 0.4297 0.175 Uiso 1 1 calc R . .
O1 O -0.0163(12) 0.6359(11) 0.1153(13) 0.030(5) Uani 1 1 d . . .
O2 O 0.2809(13) 0.5988(12) 0.3086(13) 0.031(5) Uani 1 1 d . . .
O3 O 0.2533(16) 0.8821(15) 0.1817(17) 0.048(6) Uani 1 1 d . . .
O4 O 0.7160(13) 0.7552(13) 0.0038(14) 0.036(5) Uani 1 1 d . . .
O5 O 0.5048(12) 0.7155(11) 0.2570(12) 0.024(4) Uani 1 1 d . . .
O6 O 0.7563(13) 0.5063(11) 0.2166(12) 0.025(5) Uani 1 1 d . . .
O7 O 0.6343(14) 0.6127(14) 0.4837(15) 0.041(6) Uani 1 1 d . . .
O8 O 0.6005(14) 0.8129(12) 0.7818(12) 0.029(5) Uani 1 1 d . . .
O9 O 0.8837(14) 0.6833(14) 0.7549(15) 0.042(6) Uani 1 1 d . . .
O10 O 0.6124(14) -0.0174(12) 0.1354(14) 0.038(6) Uani 1 1 d . . .
O11 O 0.8105(11) 0.2816(12) 0.0998(12) 0.024(4) Uani 1 1 d . . .
O12 O 0.6809(16) 0.2528(15) 0.3820(16) 0.047(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C1 2.20(3) . ?
Bi1 C15 2.22(3) . ?
Bi1 C8 2.24(2) . ?
Bi2 C22 2.22(2) . ?
Bi2 C29 2.23(3) . ?
Bi2 C36 2.25(3) . ?
Bi3 C50 2.205(19) . ?
Bi3 C57 2.23(2) . ?
Bi3 C43 2.23(4) . ?
Bi4 C71 2.16(3) . ?
Bi4 C78 2.22(3) . ?
Bi4 C64 2.25(4) . ?
C1 C2 1.39(4) . ?
C1 C6 1.43(4) . ?
C2 C3 1.36(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.24(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.45(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.40(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.34(3) . ?
C7 O1 1.42(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.38(4) . ?
C8 C13 1.39(4) . ?
C9 C10 1.41(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.36(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.43(4) . ?
C12 H12 0.9300 . ?
C13 O2 1.34(3) . ?
C14 O2 1.38(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.37(5) . ?
C15 C16 1.38(5) . ?
C16 C17 1.35(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.36(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.39(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.34(5) . ?
C19 H19 0.9300 . ?
C20 O3 1.32(5) . ?
C21 O3 1.37(4) . ?
C21 H21A 0.9879 . ?
C21 H21B 0.9874 . ?
C21 H21C 0.9879 . ?
C22 C23 1.39(4) . ?
C22 C27 1.45(4) . ?
C23 C24 1.38(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.25(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.32(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.42(4) . ?
C26 H26 0.9300 . ?
C27 O4 1.37(3) . ?
C28 O4 1.42(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.37(4) . ?
C29 C30 1.37(4) . ?
C30 C31 1.41(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.25(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.40(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.34(4) . ?
C33 H33 0.9300 . ?
C34 O5 1.44(3) . ?
C35 O5 1.41(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.36(4) . ?
C36 C41 1.37(4) . ?
C37 C38 1.43(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.28(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.33(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.38(4) . ?
C40 H40 0.9300 . ?
C41 O6 1.45(3) . ?
C42 O6 1.38(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.32(5) . ?
C43 C48 1.47(5) . ?
C44 C45 1.33(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.34(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.40(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.44(5) . ?
C47 H47 0.9300 . ?
C48 O7 1.35(4) . ?
C49 O7 1.39(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.32(4) . ?
C50 C55 1.42(4) . ?
C51 C52 1.47(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.37(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.50(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.47(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 O8 1.32(3) . ?
C56 O8 1.35(4) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C62 1.34(4) . ?
C57 C58 1.43(4) . ?
C58 C59 1.30(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.38(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.49(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.34(4) . ?
C61 H61 0.9300 . ?
C62 O9 1.33(4) . ?
C63 O9 1.42(4) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C69 1.30(5) . ?
C64 C65 1.47(6) . ?
C65 C66 1.25(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.28(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.41(5) . ?
C67 H67 0.9300 . ?
C68 C69 1.43(4) . ?
C68 H68 0.9300 . ?
C69 O10 1.38(3) . ?
C70 O10 1.37(4) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C76 1.39(4) . ?
C71 C72 1.51(4) . ?
C72 C73 1.30(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.30(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.43(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.46(5) . ?
C75 H75 0.9300 . ?
C76 O11 1.34(3) . ?
C77 O11 1.36(4) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.32(5) . ?
C78 C83 1.37(4) . ?
C79 C80 1.41(5) . ?
C79 H79 0.9300 . ?
C80 C81 1.27(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.39(5) . ?
C81 H81 0.9300 . ?
C82 C83 1.28(4) . ?
C82 H82 0.9300 . ?
C83 O12 1.43(4) . ?
C84 O12 1.30(5) . ?
C84 H84A 0.9644 . ?
C84 H84B 0.9645 . ?
C84 H84C 0.9646 . ?

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
C1 Bi1 C15 90.3(12) . . ?
C1 Bi1 C8 94.3(11) . . ?
C15 Bi1 C8 95.1(12) . . ?
C22 Bi2 C29 93.2(11) . . ?
C22 Bi2 C36 90.2(11) . . ?
C29 Bi2 C36 92.4(11) . . ?
C50 Bi3 C57 94.4(12) . . ?
C50 Bi3 C43 91.3(12) . . ?
C57 Bi3 C43 91.7(12) . . ?
C71 Bi4 C78 94.1(10) . . ?
C71 Bi4 C64 92.1(13) . . ?
C78 Bi4 C64 94.9(15) . . ?
C2 C1 C6 118(3) . . ?
C2 C1 Bi1 126(2) . . ?
C6 C1 Bi1 115(2) . . ?
C3 C2 C1 118(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C4 C3 C2 127(4) . . ?
C4 C3 H3 116.3 . . ?
C2 C3 H3 116.3 . . ?
C3 C4 C5 120(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 117(3) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
O1 C6 C5 124(3) . . ?
O1 C6 C1 115(2) . . ?
C5 C6 C1 121(3) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 117(3) . . ?
C9 C8 Bi1 126(2) . . ?
C13 C8 Bi1 116(2) . . ?
C8 C9 C10 123(3) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 119(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119(3) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C13 121(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
O2 C13 C8 115(3) . . ?
O2 C13 C12 125(3) . . ?
C8 C13 C12 120(3) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117(3) . . ?
C20 C15 Bi1 119(3) . . ?
C16 C15 Bi1 123(2) . . ?
C17 C16 C15 124(3) . . ?
C17 C16 H16 118.0 . . ?
C15 C16 H16 118.1 . . ?
C16 C17 C18 118(3) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C17 C18 C19 118(3) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C20 C19 C18 123(4) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
O3 C20 C19 125(3) . . ?
O3 C20 C15 115(3) . . ?
C19 C20 C15 119(4) . . ?
O3 C21 H21A 112.6 . . ?
O3 C21 H21B 112.5 . . ?
H21A C21 H21B 106.2 . . ?
O3 C21 H21C 112.6 . . ?
H21A C21 H21C 106.2 . . ?
H21B C21 H21C 106.3 . . ?
C23 C22 C27 116(2) . . ?
C23 C22 Bi2 130(2) . . ?
C27 C22 Bi2 112.8(15) . . ?
C24 C23 C22 122(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 121(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 122(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 123(3) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
O4 C27 C26 125(2) . . ?
O4 C27 C22 120(2) . . ?
C26 C27 C22 115(2) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 116(3) . . ?
C34 C29 Bi2 118(2) . . ?
C30 C29 Bi2 124(2) . . ?
C29 C30 C31 123(3) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C32 C31 C30 118(3) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C33 122(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 121(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C29 120(3) . . ?
C33 C34 O5 125(3) . . ?
C29 C34 O5 115(2) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 116(3) . . ?
C37 C36 Bi2 123(2) . . ?
C41 C36 Bi2 118.2(19) . . ?
C36 C37 C38 119(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 120(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 123(3) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C41 118(2) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
C36 C41 C40 123(3) . . ?
C36 C41 O6 112(2) . . ?
C40 C41 O6 124(2) . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.4 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 115(3) . . ?
C44 C43 Bi3 130(3) . . ?
C48 C43 Bi3 113(2) . . ?
C43 C44 C45 126(3) . . ?
C43 C44 H44 117.2 . . ?
C45 C44 H44 117.2 . . ?
C44 C45 C46 123(4) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 H45 118.4 . . ?
C45 C46 C47 118(3) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 H46 121.0 . . ?
C46 C47 C48 119(3) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
O7 C48 C47 125(3) . . ?
O7 C48 C43 117(3) . . ?
C47 C48 C43 118(3) . . ?
O7 C49 H49A 109.5 . . ?
O7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O7 C49 H49C 109.4 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 118(2) . . ?
C51 C50 Bi3 129(2) . . ?
C55 C50 Bi3 113(2) . . ?
C50 C51 C52 125(3) . . ?
C50 C51 H51 117.4 . . ?
C52 C51 H51 117.4 . . ?
C53 C52 C51 114(3) . . ?
C53 C52 H52 122.9 . . ?
C51 C52 H52 122.9 . . ?
C52 C53 C54 125(3) . . ?
C52 C53 H53 117.4 . . ?
C54 C53 H53 117.3 . . ?
C55 C54 C53 110(3) . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
O8 C55 C50 120(2) . . ?
O8 C55 C54 115(3) . . ?
C50 C55 C54 125(3) . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 118(3) . . ?
C62 C57 Bi3 119(2) . . ?
C58 C57 Bi3 123(2) . . ?
C59 C58 C57 122(3) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C60 124(4) . . ?
C58 C59 H59 118.2 . . ?
C60 C59 H59 118.3 . . ?
C59 C60 C61 114(3) . . ?
C59 C60 H60 123.1 . . ?
C61 C60 H60 123.1 . . ?
C62 C61 C60 121(3) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
O9 C62 C57 118(3) . . ?
O9 C62 C61 121(3) . . ?
C57 C62 C61 122(3) . . ?
O9 C63 H63A 109.5 . . ?
O9 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O9 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 114(3) . . ?
C69 C64 Bi4 121(3) . . ?
C65 C64 Bi4 122(3) . . ?
C66 C65 C64 119(4) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C67 130(5) . . ?
C65 C66 H66 115.0 . . ?
C67 C66 H66 115.0 . . ?
C66 C67 C68 114(3) . . ?
C66 C67 H67 122.9 . . ?
C68 C67 H67 123.0 . . ?
C67 C68 C69 119(3) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C64 C69 O10 113(3) . . ?
C64 C69 C68 122(3) . . ?
O10 C69 C68 124(3) . . ?
O10 C70 H70A 109.5 . . ?
O10 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O10 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 114(3) . . ?
C76 C71 Bi4 118(2) . . ?
C72 C71 Bi4 129(2) . . ?
C73 C72 C71 123(3) . . ?
C73 C72 H72 118.5 . . ?
C71 C72 H72 118.6 . . ?
C74 C73 C72 121(3) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 124(4) . . ?
C73 C74 H74 117.8 . . ?
C75 C74 H74 117.8 . . ?
C74 C75 C76 115(3) . . ?
C74 C75 H75 122.7 . . ?
C76 C75 H75 122.7 . . ?
O11 C76 C71 116(3) . . ?
O11 C76 C75 121(3) . . ?
C71 C76 C75 123(3) . . ?
O11 C77 H77A 109.5 . . ?
O11 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O11 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C83 115(3) . . ?
C79 C78 Bi4 125(2) . . ?
C83 C78 Bi4 120(2) . . ?
C78 C79 C80 121(4) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C81 C80 C79 120(4) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C82 120(4) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C83 C82 C81 117(3) . . ?
C83 C82 H82 121.4 . . ?
C81 C82 H82 121.4 . . ?
C82 C83 C78 126(3) . . ?
C82 C83 O12 120(3) . . ?
C78 C83 O12 114(3) . . ?
O12 C84 H84A 109.8 . . ?
O12 C84 H84B 110.0 . . ?
H84A C84 H84B 108.9 . . ?
O12 C84 H84C 110.2 . . ?
H84A C84 H84C 109.0 . . ?
H84B C84 H84C 108.9 . . ?
C6 O1 C7 118(2) . . ?
C13 O2 C14 121(3) . . ?
C20 O3 C21 121(4) . . ?
C27 O4 C28 119(2) . . ?
C35 O5 C34 115(2) . . ?
C42 O6 C41 118(2) . . ?
C48 O7 C49 116(3) . . ?
C55 O8 C56 122(2) . . ?
C62 O9 C63 121(3) . . ?
C70 O10 C69 118(2) . . ?
C76 O11 C77 119(2) . . ?
C84 O12 C83 121(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 Bi1 C1 C2 5(3) . . . . ?
C8 Bi1 C1 C2 100(3) . . . . ?
C15 Bi1 C1 C6 173(2) . . . . ?
C8 Bi1 C1 C6 -92(2) . . . . ?
C6 C1 C2 C3 5(4) . . . . ?
Bi1 C1 C2 C3 173(2) . . . . ?
C1 C2 C3 C4 -1(6) . . . . ?
C2 C3 C4 C5 -4(6) . . . . ?
C3 C4 C5 C6 4(5) . . . . ?
C4 C5 C6 O1 172(3) . . . . ?
C4 C5 C6 C1 0(4) . . . . ?
C2 C1 C6 O1 -177(3) . . . . ?
Bi1 C1 C6 O1 13(3) . . . . ?
C2 C1 C6 C5 -4(4) . . . . ?
Bi1 C1 C6 C5 -174(2) . . . . ?
C1 Bi1 C8 C9 21(3) . . . . ?
C15 Bi1 C8 C9 112(3) . . . . ?
C1 Bi1 C8 C13 -173(2) . . . . ?
C15 Bi1 C8 C13 -82(2) . . . . ?
C13 C8 C9 C10 7(5) . . . . ?
Bi1 C8 C9 C10 173(2) . . . . ?
C8 C9 C10 C11 -9(5) . . . . ?
C9 C10 C11 C12 11(5) . . . . ?
C10 C11 C12 C13 -11(5) . . . . ?
C9 C8 C13 O2 176(3) . . . . ?
Bi1 C8 C13 O2 9(3) . . . . ?
C9 C8 C13 C12 -7(4) . . . . ?
Bi1 C8 C13 C12 -174(2) . . . . ?
C11 C12 C13 O2 -174(3) . . . . ?
C11 C12 C13 C8 9(5) . . . . ?
C1 Bi1 C15 C20 -100(3) . . . . ?
C8 Bi1 C15 C20 166(3) . . . . ?
C1 Bi1 C15 C16 92(3) . . . . ?
C8 Bi1 C15 C16 -2(3) . . . . ?
C20 C15 C16 C17 8(5) . . . . ?
Bi1 C15 C16 C17 176(3) . . . . ?
C15 C16 C17 C18 -10(5) . . . . ?
C16 C17 C18 C19 5(5) . . . . ?
C17 C18 C19 C20 4(5) . . . . ?
C18 C19 C20 O3 175(3) . . . . ?
C18 C19 C20 C15 -6(5) . . . . ?
C16 C15 C20 O3 180(3) . . . . ?
Bi1 C15 C20 O3 11(4) . . . . ?
C16 C15 C20 C19 1(5) . . . . ?
Bi1 C15 C20 C19 -168(2) . . . . ?
C29 Bi2 C22 C23 -103(3) . . . . ?
C36 Bi2 C22 C23 -10(3) . . . . ?
C29 Bi2 C22 C27 90(2) . . . . ?
C36 Bi2 C22 C27 -177(2) . . . . ?
C27 C22 C23 C24 -6(4) . . . . ?
Bi2 C22 C23 C24 -173(2) . . . . ?
C22 C23 C24 C25 7(4) . . . . ?
C23 C24 C25 C26 -6(4) . . . . ?
C24 C25 C26 C27 4(5) . . . . ?
C25 C26 C27 O4 -180(3) . . . . ?
C25 C26 C27 C22 -3(4) . . . . ?
C23 C22 C27 O4 -179(2) . . . . ?
Bi2 C22 C27 O4 -10(3) . . . . ?
C23 C22 C27 C26 4(4) . . . . ?
Bi2 C22 C27 C26 173(2) . . . . ?
C22 Bi2 C29 C34 -176(2) . . . . ?
C36 Bi2 C29 C34 93(2) . . . . ?
C22 Bi2 C29 C30 -15(2) . . . . ?
C36 Bi2 C29 C30 -106(2) . . . . ?
C34 C29 C30 C31 -12(4) . . . . ?
Bi2 C29 C30 C31 -173(2) . . . . ?
C29 C30 C31 C32 9(4) . . . . ?
C30 C31 C32 C33 -3(4) . . . . ?
C31 C32 C33 C34 1(4) . . . . ?
C32 C33 C34 C29 -4(4) . . . . ?
C32 C33 C34 O5 -178(2) . . . . ?
C30 C29 C34 C33 9(4) . . . . ?
Bi2 C29 C34 C33 172(2) . . . . ?
C30 C29 C34 O5 -176(2) . . . . ?
Bi2 C29 C34 O5 -14(3) . . . . ?
C22 Bi2 C36 C37 -102(3) . . . . ?
C29 Bi2 C36 C37 -9(3) . . . . ?
C22 Bi2 C36 C41 96(3) . . . . ?
C29 Bi2 C36 C41 -171(3) . . . . ?
C41 C36 C37 C38 -9(4) . . . . ?
Bi2 C36 C37 C38 -171.1(19) . . . . ?
C36 C37 C38 C39 6(4) . . . . ?
C37 C38 C39 C40 -2(4) . . . . ?
C38 C39 C40 C41 1(4) . . . . ?
C37 C36 C41 C40 9(4) . . . . ?
Bi2 C36 C41 C40 172(2) . . . . ?
C37 C36 C41 O6 180(2) . . . . ?
Bi2 C36 C41 O6 -17(3) . . . . ?
C39 C40 C41 C36 -5(4) . . . . ?
C39 C40 C41 O6 -175(2) . . . . ?
C50 Bi3 C43 C44 103(3) . . . . ?
C57 Bi3 C43 C44 8(3) . . . . ?
C50 Bi3 C43 C48 -91(2) . . . . ?
C57 Bi3 C43 C48 174.6(19) . . . . ?
C48 C43 C44 C45 5(4) . . . . ?
Bi3 C43 C44 C45 171(3) . . . . ?
C43 C44 C45 C46 -6(5) . . . . ?
C44 C45 C46 C47 3(5) . . . . ?
C45 C46 C47 C48 -1(4) . . . . ?
C46 C47 C48 O7 -180(3) . . . . ?
C46 C47 C48 C43 1(4) . . . . ?
C44 C43 C48 O7 178(3) . . . . ?
Bi3 C43 C48 O7 10(3) . . . . ?
C44 C43 C48 C47 -3(4) . . . . ?
Bi3 C43 C48 C47 -170.9(19) . . . . ?
C57 Bi3 C50 C51 109(3) . . . . ?
C43 Bi3 C50 C51 18(3) . . . . ?
C57 Bi3 C50 C55 -77(2) . . . . ?
C43 Bi3 C50 C55 -169(2) . . . . ?
C55 C50 C51 C52 2(6) . . . . ?
Bi3 C50 C51 C52 175(3) . . . . ?
C50 C51 C52 C53 -12(6) . . . . ?
C51 C52 C53 C54 21(5) . . . . ?
C52 C53 C54 C55 -18(4) . . . . ?
C51 C50 C55 O8 -180(3) . . . . ?
Bi3 C50 C55 O8 6(4) . . . . ?
C51 C50 C55 C54 0(5) . . . . ?
Bi3 C50 C55 C54 -174(2) . . . . ?
C53 C54 C55 O8 -173(2) . . . . ?
C53 C54 C55 C50 7(4) . . . . ?
C50 Bi3 C57 C62 171(3) . . . . ?
C43 Bi3 C57 C62 -98(3) . . . . ?
C50 Bi3 C57 C58 -5(3) . . . . ?
C43 Bi3 C57 C58 87(3) . . . . ?
C62 C57 C58 C59 1(6) . . . . ?
Bi3 C57 C58 C59 177(3) . . . . ?
C57 C58 C59 C60 -6(7) . . . . ?
C58 C59 C60 C61 3(6) . . . . ?
C59 C60 C61 C62 6(5) . . . . ?
C58 C57 C62 O9 -178(3) . . . . ?
Bi3 C57 C62 O9 6(4) . . . . ?
C58 C57 C62 C61 7(5) . . . . ?
Bi3 C57 C62 C61 -169(3) . . . . ?
C60 C61 C62 O9 175(3) . . . . ?
C60 C61 C62 C57 -11(6) . . . . ?
C71 Bi4 C64 C69 -96(3) . . . . ?
C78 Bi4 C64 C69 170(3) . . . . ?
C71 Bi4 C64 C65 105(3) . . . . ?
C78 Bi4 C64 C65 11(3) . . . . ?
C69 C64 C65 C66 9(5) . . . . ?
Bi4 C64 C65 C66 169(3) . . . . ?
C64 C65 C66 C67 -6(7) . . . . ?
C65 C66 C67 C68 4(7) . . . . ?
C66 C67 C68 C69 -4(5) . . . . ?
C65 C64 C69 O10 178(3) . . . . ?
Bi4 C64 C69 O10 17(4) . . . . ?
C65 C64 C69 C68 -10(5) . . . . ?
Bi4 C64 C69 C68 -171(3) . . . . ?
C67 C68 C69 C64 8(5) . . . . ?
C67 C68 C69 O10 179(3) . . . . ?
C78 Bi4 C71 C76 -77(2) . . . . ?
C64 Bi4 C71 C76 -172(2) . . . . ?
C78 Bi4 C71 C72 109(2) . . . . ?
C64 Bi4 C71 C72 14(3) . . . . ?
C76 C71 C72 C73 0(4) . . . . ?
Bi4 C71 C72 C73 174(2) . . . . ?
C71 C72 C73 C74 -5(5) . . . . ?
C72 C73 C74 C75 8(5) . . . . ?
C73 C74 C75 C76 -5(5) . . . . ?
C72 C71 C76 O11 178(2) . . . . ?
Bi4 C71 C76 O11 3(3) . . . . ?
C72 C71 C76 C75 3(4) . . . . ?
Bi4 C71 C76 C75 -171(2) . . . . ?
C74 C75 C76 O11 -176(3) . . . . ?
C74 C75 C76 C71 -1(4) . . . . ?
C71 Bi4 C78 C79 -7(3) . . . . ?
C64 Bi4 C78 C79 86(3) . . . . ?
C71 Bi4 C78 C83 166(2) . . . . ?
C64 Bi4 C78 C83 -102(2) . . . . ?
C83 C78 C79 C80 0(5) . . . . ?
Bi4 C78 C79 C80 173(3) . . . . ?
C78 C79 C80 C81 0(6) . . . . ?
C79 C80 C81 C82 -2(6) . . . . ?
C80 C81 C82 C83 4(5) . . . . ?
C81 C82 C83 C78 -5(5) . . . . ?
C81 C82 C83 O12 174(3) . . . . ?
C79 C78 C83 C82 4(5) . . . . ?
Bi4 C78 C83 C82 -170(2) . . . . ?
C79 C78 C83 O12 -176(3) . . . . ?
Bi4 C78 C83 O12 11(3) . . . . ?
C5 C6 O1 C7 1(4) . . . . ?
C1 C6 O1 C7 174(3) . . . . ?
C8 C13 O2 C14 -177(3) . . . . ?
C12 C13 O2 C14 6(5) . . . . ?
C19 C20 O3 C21 7(5) . . . . ?
C15 C20 O3 C21 -173(3) . . . . ?
C26 C27 O4 C28 -11(4) . . . . ?
C22 C27 O4 C28 171(3) . . . . ?
C33 C34 O5 C35 -14(4) . . . . ?
C29 C34 O5 C35 172(3) . . . . ?
C36 C41 O6 C42 -179(3) . . . . ?
C40 C41 O6 C42 -8(4) . . . . ?
C47 C48 O7 C49 -8(4) . . . . ?
C43 C48 O7 C49 171(2) . . . . ?
C50 C55 O8 C56 -176(3) . . . . ?
C54 C55 O8 C56 4(4) . . . . ?
C57 C62 O9 C63 -171(3) . . . . ?
C61 C62 O9 C63 4(5) . . . . ?
C64 C69 O10 C70 169(3) . . . . ?
C68 C69 O10 C70 -3(4) . . . . ?
C71 C76 O11 C77 -174(3) . . . . ?
C75 C76 O11 C77 1(4) . . . . ?
C82 C83 O12 C84 8(4) . . . . ?
C78 C83 O12 C84 -173(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         12.856
_refine_diff_density_min         -5.149
_refine_diff_density_rms         0.580
