# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_005ZRT18
_database_code_depnum_ccdc_archive 'CCDC 2006544'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H58 Bi N3 O, C4 H10 O'
_chemical_formula_sum            'C61 H68 Bi N3 O2'
_chemical_formula_weight         1084.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   13.42370(10)
_cell_length_b                   20.72550(10)
_cell_length_c                   19.2516(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.3570(10)
_cell_angle_gamma                90
_cell_volume                     5083.49(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16912
_cell_measurement_theta_min      4.0360
_cell_measurement_theta_max      76.1240

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             2216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    7.157
_shelx_estimated_absorpt_T_min   0.275
_shelx_estimated_absorpt_T_max   0.486
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.01(15)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            29399
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.550
_diffrn_reflns_theta_max         74.505
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10364
_reflns_number_gt                9495
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+3.4588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10364
_refine_ls_number_parameters     618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.98895(18) 0.67671(11) 0.09687(13) 0.0214(4) Uani 1 1 d . . . . .
C2 C 1.07789(18) 0.63874(11) 0.10671(13) 0.0232(4) Uani 1 1 d . . . . .
H2 H 1.123479 0.640149 0.077702 0.028 Uiso 1 1 calc R U . . .
C3 C 1.08858(17) 0.59802(11) 0.16689(12) 0.0204(4) Uani 1 1 d . . . . .
C4 C 1.00501(16) 0.61385(10) 0.19283(12) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.97632(17) 0.59187(10) 0.25493(12) 0.0187(4) Uani 1 1 d . . . . .
C6 C 1.04111(17) 0.55619(11) 0.31341(12) 0.0208(4) Uani 1 1 d . . . . .
H6 H 1.110089 0.544673 0.314507 0.025 Uiso 1 1 calc R U . . .
C7 C 1.00367(18) 0.53783(11) 0.36965(12) 0.0223(4) Uani 1 1 d . . . . .
H7 H 1.046868 0.512874 0.409071 0.027 Uiso 1 1 calc R U . . .
C8 C 0.90378(17) 0.55545(11) 0.36917(12) 0.0209(4) Uani 1 1 d . . . . .
H8 H 0.878062 0.542179 0.407582 0.025 Uiso 1 1 calc R U . . .
C9 C 0.84162(16) 0.59283(10) 0.31165(12) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.73537(16) 0.61288(10) 0.30360(12) 0.0180(4) Uani 1 1 d . . . . .
C11 C 0.67324(17) 0.60975(10) 0.35029(12) 0.0201(4) Uani 1 1 d . . . . .
C12 C 0.57313(17) 0.63111(11) 0.30755(13) 0.0223(4) Uani 1 1 d . . . . .
H12 H 0.513028 0.634209 0.323362 0.027 Uiso 1 1 calc R U . . .
C13 C 0.57716(17) 0.64694(11) 0.23810(13) 0.0213(4) Uani 1 1 d . . . . .
C14 C 0.94714(17) 0.72720(11) 0.04021(13) 0.0220(4) Uani 1 1 d . . . . .
C15 C 0.97062(19) 0.79225(12) 0.05699(14) 0.0257(5) Uani 1 1 d . . . . .
C16 C 0.9292(2) 0.83861(13) 0.00290(16) 0.0351(6) Uani 1 1 d . . . . .
H16 H 0.944780 0.882831 0.014267 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8663(2) 0.82207(15) -0.06671(16) 0.0365(6) Uani 1 1 d . . . . .
C18 C 0.8467(2) 0.75736(15) -0.08293(14) 0.0343(6) Uani 1 1 d . . . . .
H18 H 0.804849 0.745310 -0.130857 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8864(2) 0.70960(13) -0.03110(15) 0.0318(5) Uani 1 1 d . . . . .
C20 C 1.0395(2) 0.81353(13) 0.13151(15) 0.0332(5) Uani 1 1 d . . . . .
H20A H 0.995863 0.822750 0.162642 0.050 Uiso 1 1 calc R U . . .
H20B H 1.078000 0.852540 0.126578 0.050 Uiso 1 1 calc R U . . .
H20C H 1.089481 0.779137 0.153752 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8176(3) 0.87339(19) -0.12353(19) 0.0548(9) Uani 1 1 d . . . . .
H21A H 0.763174 0.896510 -0.109498 0.082 Uiso 1 1 calc R U . . .
H21B H 0.786198 0.852899 -0.171327 0.082 Uiso 1 1 calc R U . . .
H21C H 0.871936 0.903871 -0.126436 0.082 Uiso 1 1 calc R U . . .
C22 C 0.8640(4) 0.64018(17) -0.05233(19) 0.0620(10) Uani 1 1 d . . . . .
H22A H 0.804334 0.637494 -0.097414 0.093 Uiso 1 1 calc R U . . .
H22B H 0.847225 0.617066 -0.013023 0.093 Uiso 1 1 calc R U . . .
H22C H 0.925918 0.620626 -0.060420 0.093 Uiso 1 1 calc R U . . .
C23 C 1.16907(17) 0.54731(11) 0.19095(12) 0.0202(4) Uani 1 1 d . . . . .
C24 C 1.27312(18) 0.56075(12) 0.19718(13) 0.0250(5) Uani 1 1 d . . . . .
H24 H 1.292186 0.602955 0.186832 0.030 Uiso 1 1 calc R U . . .
C25 C 1.34938(19) 0.51297(14) 0.21842(15) 0.0315(5) Uani 1 1 d . . . . .
H25 H 1.420080 0.522839 0.222422 0.038 Uiso 1 1 calc R U . . .
C26 C 1.3234(2) 0.45126(13) 0.23378(14) 0.0312(5) Uani 1 1 d . . . . .
H26 H 1.376163 0.419083 0.249506 0.037 Uiso 1 1 calc R U . . .
C27 C 1.2196(2) 0.43676(12) 0.22600(14) 0.0276(5) Uani 1 1 d . . . . .
H27 H 1.200839 0.394209 0.235406 0.033 Uiso 1 1 calc R U . . .
C28 C 1.14302(18) 0.48412(11) 0.20454(13) 0.0234(4) Uani 1 1 d . . . . .
H28 H 1.072044 0.473603 0.198999 0.028 Uiso 1 1 calc R U . . .
C29 C 0.48784(17) 0.66921(11) 0.17526(13) 0.0217(4) Uani 1 1 d . . . . .
C30 C 0.42847(19) 0.72307(12) 0.18416(14) 0.0263(5) Uani 1 1 d . . . . .
C31 C 0.33929(19) 0.74076(13) 0.12674(15) 0.0305(5) Uani 1 1 d . . . . .
H31 H 0.298743 0.776407 0.133404 0.037 Uiso 1 1 calc R U . . .
C32 C 0.30780(19) 0.70817(13) 0.06037(15) 0.0312(5) Uani 1 1 d . . . . .
C33 C 0.3679(2) 0.65611(13) 0.05236(15) 0.0289(5) Uani 1 1 d . . . . .
H33 H 0.348362 0.633639 0.007056 0.035 Uiso 1 1 calc R U . . .
C34 C 0.45646(18) 0.63542(12) 0.10861(14) 0.0253(5) Uani 1 1 d . . . . .
C35 C 0.4607(2) 0.76377(14) 0.25247(15) 0.0366(6) Uani 1 1 d . . . . .
H35A H 0.428962 0.806684 0.241437 0.055 Uiso 1 1 calc R U . . .
H35B H 0.537300 0.767879 0.270164 0.055 Uiso 1 1 calc R U . . .
H35C H 0.436737 0.743234 0.290236 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2115(2) 0.72839(15) -0.00100(16) 0.0382(6) Uani 1 1 d . . . . .
H36A H 0.162913 0.751015 0.019382 0.057 Uiso 1 1 calc R U . . .
H36B H 0.176928 0.690079 -0.027746 0.057 Uiso 1 1 calc R U . . .
H36C H 0.232162 0.757186 -0.034445 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5123(2) 0.57537(13) 0.09622(15) 0.0313(5) Uani 1 1 d . . . . .
H37A H 0.461567 0.546070 0.063431 0.047 Uiso 1 1 calc R U . . .
H37B H 0.545453 0.553834 0.143158 0.047 Uiso 1 1 calc R U . . .
H37C H 0.566184 0.587230 0.074027 0.047 Uiso 1 1 calc R U . . .
C38 C 0.69892(18) 0.59016(11) 0.42752(13) 0.0221(4) Uani 1 1 d . . . . .
C39 C 0.78878(19) 0.61135(12) 0.48188(13) 0.0262(5) Uani 1 1 d . . . . .
H39 H 0.837848 0.637914 0.468935 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8075(2) 0.59420(13) 0.55448(14) 0.0314(5) Uani 1 1 d . . . . .
H40 H 0.869161 0.609026 0.590715 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7368(2) 0.55555(14) 0.57456(14) 0.0348(6) Uani 1 1 d . . . . .
H41 H 0.750111 0.543605 0.624304 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6467(2) 0.53450(14) 0.52155(15) 0.0347(6) Uani 1 1 d . . . . .
H42 H 0.597641 0.508298 0.535014 0.042 Uiso 1 1 calc R U . . .
C43 C 0.62776(19) 0.55156(12) 0.44886(14) 0.0280(5) Uani 1 1 d . . . . .
H43 H 0.565653 0.536872 0.412958 0.034 Uiso 1 1 calc R U . . .
C44 C 0.81723(16) 0.81519(10) 0.20913(12) 0.0173(4) Uani 1 1 d . . . . .
C45 C 0.89684(18) 0.84070(10) 0.27078(12) 0.0198(4) Uani 1 1 d . . . . .
C46 C 0.92609(17) 0.90486(11) 0.26785(13) 0.0225(4) Uani 1 1 d . . . . .
H46 H 0.979541 0.922419 0.308339 0.027 Uiso 1 1 calc R U . . .
C47 C 0.88001(19) 0.94398(11) 0.20799(14) 0.0279(5) Uani 1 1 d . . . . .
H47 H 0.903551 0.987054 0.206637 0.033 Uiso 1 1 calc R U . . .
C48 C 0.79951(18) 0.91948(12) 0.15043(13) 0.0259(5) Uani 1 1 d . . . . .
H48 H 0.766965 0.946628 0.109859 0.031 Uiso 1 1 calc R U . . .
C49 C 0.76430(16) 0.85614(11) 0.14983(12) 0.0188(4) Uani 1 1 d . . . . .
C50 C 0.9505(2) 0.80103(12) 0.33992(13) 0.0287(5) Uani 1 1 d . . . . .
C51 C 1.0205(3) 0.84344(13) 0.40188(16) 0.0433(7) Uani 1 1 d . . . . .
H51A H 1.047462 0.817576 0.446504 0.065 Uiso 1 1 calc R U . . .
H51B H 0.979211 0.879547 0.411046 0.065 Uiso 1 1 calc R U . . .
H51C H 1.079463 0.860186 0.387522 0.065 Uiso 1 1 calc R U . . .
C52 C 1.0199(2) 0.74918(13) 0.32212(16) 0.0387(6) Uani 1 1 d . . . . .
H52A H 0.978186 0.723616 0.280238 0.058 Uiso 1 1 calc R U . . .
H52B H 1.047923 0.720914 0.364629 0.058 Uiso 1 1 calc R U . . .
H52C H 1.078125 0.769809 0.310107 0.058 Uiso 1 1 calc R U . . .
C53 C 0.8680(3) 0.77035(14) 0.37004(15) 0.0414(7) Uani 1 1 d . . . . .
H53A H 0.823956 0.740621 0.333590 0.062 Uiso 1 1 calc R U . . .
H53B H 0.824055 0.804307 0.380617 0.062 Uiso 1 1 calc R U . . .
H53C H 0.903495 0.746619 0.415070 0.062 Uiso 1 1 calc R U . . .
C54 C 0.66694(18) 0.83447(11) 0.08733(13) 0.0221(4) Uani 1 1 d . . . . .
C55 C 0.5830(2) 0.80977(18) 0.11936(16) 0.0419(7) Uani 1 1 d . . . . .
H55A H 0.560081 0.845163 0.144489 0.063 Uiso 1 1 calc R U . . .
H55B H 0.612390 0.774979 0.154273 0.063 Uiso 1 1 calc R U . . .
H55C H 0.522830 0.793379 0.079790 0.063 Uiso 1 1 calc R U . . .
C56 C 0.6951(2) 0.78257(14) 0.04002(14) 0.0372(6) Uani 1 1 d . . . . .
H56A H 0.641894 0.748438 0.029192 0.056 Uiso 1 1 calc R U . . .
H56B H 0.763855 0.764148 0.066439 0.056 Uiso 1 1 calc R U . . .
H56C H 0.697609 0.801921 -0.005854 0.056 Uiso 1 1 calc R U . . .
C57 C 0.6168(2) 0.88973(14) 0.03532(17) 0.0438(7) Uani 1 1 d . . . . .
H57A H 0.595382 0.924003 0.062721 0.066 Uiso 1 1 calc R U . . .
H57B H 0.555068 0.873636 -0.003213 0.066 Uiso 1 1 calc R U . . .
H57C H 0.667692 0.906934 0.013159 0.066 Uiso 1 1 calc R U . . .
C58 C 0.8321(2) 0.43224(14) 0.19593(18) 0.0409(6) Uani 1 1 d . . . . .
H58A H 0.849834 0.407245 0.158215 0.061 Uiso 1 1 calc R U . . .
H58B H 0.806464 0.403074 0.226576 0.061 Uiso 1 1 calc R U . . .
H58C H 0.894816 0.454851 0.226379 0.061 Uiso 1 1 calc R U . . .
C59 C 0.7483(2) 0.48060(13) 0.16007(17) 0.0379(6) Uani 1 1 d . . . . .
H59A H 0.688249 0.457480 0.125781 0.045 Uiso 1 1 calc R U . . .
H59B H 0.723223 0.500552 0.198243 0.045 Uiso 1 1 calc R U . . .
C60 C 0.7640(4) 0.5152(2) 0.0460(2) 0.0684(11) Uani 1 1 d . . . . .
H60A H 0.743834 0.554889 0.016200 0.082 Uiso 1 1 calc R U . . .
H60B H 0.704564 0.484567 0.029646 0.082 Uiso 1 1 calc R U . . .
C61 C 0.8544(5) 0.4870(2) 0.0322(3) 0.102(2) Uani 1 1 d . . . . .
H61A H 0.915900 0.514512 0.053546 0.152 Uiso 1 1 calc R U . . .
H61B H 0.841202 0.483371 -0.020671 0.152 Uiso 1 1 calc R U . . .
H61C H 0.867600 0.444047 0.054499 0.152 Uiso 1 1 calc R U . . .
N1 N 0.94429(14) 0.66188(9) 0.14968(11) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.87906(13) 0.60975(8) 0.25617(10) 0.0165(3) Uani 1 1 d . . . . .
N3 N 0.67658(14) 0.63566(9) 0.23575(10) 0.0189(4) Uani 1 1 d . . . . .
O1 O 0.78717(13) 0.75290(7) 0.21231(9) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.78059(16) 0.53096(9) 0.12072(11) 0.0361(4) Uani 1 1 d . . . . .
Bi1 Bi 0.77339(2) 0.66322(2) 0.15780(2) 0.01577(3) 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
C1 N1 1.368(3) . ?
C1 C2 1.392(3) . ?
C1 C14 1.488(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.403(3) . ?
C3 C23 1.474(3) . ?
C4 N1 1.385(3) . ?
C4 C5 1.441(3) . ?
C5 N2 1.365(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.383(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.393(3) . ?
C9 N2 1.362(3) . ?
C9 C10 1.446(3) . ?
C10 N3 1.379(3) . ?
C10 C11 1.407(3) . ?
C11 C12 1.408(3) . ?
C11 C38 1.474(3) . ?
C12 C13 1.394(3) . ?
C13 N3 1.370(3) . ?
C13 C29 1.483(3) . ?
C14 C15 1.399(3) . ?
C14 C19 1.406(4) . ?
C15 C16 1.397(4) . ?
C15 C20 1.507(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.383(4) . ?
C17 C21 1.518(4) . ?
C18 C19 1.387(4) . ?
C19 C22 1.500(4) . ?
C23 C24 1.392(3) . ?
C23 C28 1.401(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.382(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.387(3) . ?
C29 C34 1.405(3) . ?
C29 C30 1.413(3) . ?
C30 C31 1.399(4) . ?
C30 C35 1.507(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.385(4) . ?
C32 C36 1.510(4) . ?
C33 C34 1.399(3) . ?
C34 C37 1.510(3) . ?
C38 C39 1.396(3) . ?
C38 C43 1.403(3) . ?
C39 C40 1.386(4) . ?
C40 C41 1.386(4) . ?
C41 C42 1.385(4) . ?
C42 C43 1.387(4) . ?
C44 O1 1.360(3) . ?
C44 C49 1.420(3) . ?
C44 C45 1.425(3) . ?
C45 C46 1.393(3) . ?
C45 C50 1.537(3) . ?
C46 C47 1.385(3) . ?
C47 C48 1.378(3) . ?
C48 C49 1.394(3) . ?
C49 C54 1.538(3) . ?
C50 C52 1.530(4) . ?
C50 C53 1.540(4) . ?
C50 C51 1.540(3) . ?
C54 C57 1.531(3) . ?
C54 C56 1.532(3) . ?
C54 C55 1.533(3) . ?
C58 C59 1.503(4) . ?
C59 O2 1.434(3) . ?
C60 O2 1.423(4) . ?
C60 C61 1.445(7) . ?
N1 Bi1 2.3482(18) . ?
N2 Bi1 2.2659(18) . ?
N3 Bi1 2.3443(17) . ?
O1 Bi1 2.1137(15) . ?

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
N1 C1 C2 109.3(2) . . ?
N1 C1 C14 123.4(2) . . ?
C2 C1 C14 127.3(2) . . ?
C1 C2 C3 108.21(19) . . ?
C4 C3 C2 105.53(19) . . ?
C4 C3 C23 130.1(2) . . ?
C2 C3 C23 124.23(19) . . ?
N1 C4 C3 109.88(19) . . ?
N1 C4 C5 117.66(19) . . ?
C3 C4 C5 132.4(2) . . ?
N2 C5 C6 119.1(2) . . ?
N2 C5 C4 115.84(19) . . ?
C6 C5 C4 125.1(2) . . ?
C7 C6 C5 119.3(2) . . ?
C6 C7 C8 120.8(2) . . ?
C7 C8 C9 119.2(2) . . ?
N2 C9 C8 119.34(19) . . ?
N2 C9 C10 115.92(19) . . ?
C8 C9 C10 124.65(19) . . ?
N3 C10 C11 110.08(18) . . ?
N3 C10 C9 116.79(19) . . ?
C11 C10 C9 132.9(2) . . ?
C10 C11 C12 105.12(19) . . ?
C10 C11 C38 131.3(2) . . ?
C12 C11 C38 123.6(2) . . ?
C13 C12 C11 108.44(19) . . ?
N3 C13 C12 108.9(2) . . ?
N3 C13 C29 124.9(2) . . ?
C12 C13 C29 126.1(2) . . ?
C15 C14 C19 119.6(2) . . ?
C15 C14 C1 120.2(2) . . ?
C19 C14 C1 120.1(2) . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 C20 119.3(2) . . ?
C14 C15 C20 121.9(2) . . ?
C17 C16 C15 122.0(3) . . ?
C18 C17 C16 118.3(2) . . ?
C18 C17 C21 120.5(3) . . ?
C16 C17 C21 121.2(3) . . ?
C17 C18 C19 121.8(3) . . ?
C18 C19 C14 119.4(3) . . ?
C18 C19 C22 119.3(3) . . ?
C14 C19 C22 121.3(3) . . ?
C24 C23 C28 118.3(2) . . ?
C24 C23 C3 120.1(2) . . ?
C28 C23 C3 121.6(2) . . ?
C25 C24 C23 120.6(2) . . ?
C26 C25 C24 120.7(2) . . ?
C25 C26 C27 119.3(2) . . ?
C28 C27 C26 120.3(2) . . ?
C27 C28 C23 120.8(2) . . ?
C34 C29 C30 119.1(2) . . ?
C34 C29 C13 121.5(2) . . ?
C30 C29 C13 119.3(2) . . ?
C31 C30 C29 119.1(2) . . ?
C31 C30 C35 118.8(2) . . ?
C29 C30 C35 122.0(2) . . ?
C32 C31 C30 122.5(2) . . ?
C33 C32 C31 117.5(2) . . ?
C33 C32 C36 121.0(3) . . ?
C31 C32 C36 121.5(3) . . ?
C32 C33 C34 122.4(3) . . ?
C33 C34 C29 119.4(2) . . ?
C33 C34 C37 118.2(2) . . ?
C29 C34 C37 122.3(2) . . ?
C39 C38 C43 117.9(2) . . ?
C39 C38 C11 122.8(2) . . ?
C43 C38 C11 119.2(2) . . ?
C40 C39 C38 121.0(2) . . ?
C39 C40 C41 120.4(2) . . ?
C42 C41 C40 119.5(2) . . ?
C41 C42 C43 120.2(2) . . ?
C42 C43 C38 121.0(2) . . ?
O1 C44 C49 121.5(2) . . ?
O1 C44 C45 118.04(19) . . ?
C49 C44 C45 120.1(2) . . ?
C46 C45 C44 117.9(2) . . ?
C46 C45 C50 119.0(2) . . ?
C44 C45 C50 123.1(2) . . ?
C47 C46 C45 122.3(2) . . ?
C48 C47 C46 119.0(2) . . ?
C47 C48 C49 122.1(2) . . ?
C48 C49 C44 118.3(2) . . ?
C48 C49 C54 118.9(2) . . ?
C44 C49 C54 122.7(2) . . ?
C52 C50 C45 109.5(2) . . ?
C52 C50 C53 110.8(2) . . ?
C45 C50 C53 110.5(2) . . ?
C52 C50 C51 108.0(2) . . ?
C45 C50 C51 111.8(2) . . ?
C53 C50 C51 106.2(2) . . ?
C57 C54 C56 106.1(2) . . ?
C57 C54 C55 106.6(2) . . ?
C56 C54 C55 110.8(2) . . ?
C57 C54 C49 112.6(2) . . ?
C56 C54 C49 111.2(2) . . ?
C55 C54 C49 109.5(2) . . ?
O2 C59 C58 114.9(2) . . ?
O2 C60 C61 113.9(4) . . ?
C1 N1 C4 107.11(18) . . ?
C1 N1 Bi1 135.47(15) . . ?
C4 N1 Bi1 111.79(13) . . ?
C9 N2 C5 122.36(19) . . ?
C9 N2 Bi1 119.53(14) . . ?
C5 N2 Bi1 117.96(14) . . ?
C13 N3 C10 107.46(18) . . ?
C13 N3 Bi1 136.22(15) . . ?
C10 N3 Bi1 114.98(13) . . ?
C44 O1 Bi1 142.51(13) . . ?
C60 O2 C59 113.0(3) . . ?
O1 Bi1 N2 94.66(6) . . ?
O1 Bi1 N3 82.87(6) . . ?
N2 Bi1 N3 70.93(6) . . ?
O1 Bi1 N1 96.25(6) . . ?
N2 Bi1 N1 71.48(6) . . ?
N3 Bi1 N1 142.18(7) . . ?

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
N1 C1 C2 C3 1.0(3) . . . . ?
C14 C1 C2 C3 179.5(2) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C23 175.2(2) . . . . ?
C2 C3 C4 N1 0.8(3) . . . . ?
C23 C3 C4 N1 -175.2(2) . . . . ?
C2 C3 C4 C5 -176.2(2) . . . . ?
C23 C3 C4 C5 7.9(4) . . . . ?
N1 C4 C5 N2 14.2(3) . . . . ?
C3 C4 C5 N2 -169.0(2) . . . . ?
N1 C4 C5 C6 -163.7(2) . . . . ?
C3 C4 C5 C6 13.1(4) . . . . ?
N2 C5 C6 C7 2.4(3) . . . . ?
C4 C5 C6 C7 -179.7(2) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C7 C8 C9 N2 1.8(3) . . . . ?
C7 C8 C9 C10 178.2(2) . . . . ?
N2 C9 C10 N3 12.0(3) . . . . ?
C8 C9 C10 N3 -164.5(2) . . . . ?
N2 C9 C10 C11 -173.8(2) . . . . ?
C8 C9 C10 C11 9.7(4) . . . . ?
N3 C10 C11 C12 0.6(2) . . . . ?
C9 C10 C11 C12 -174.0(2) . . . . ?
N3 C10 C11 C38 -178.7(2) . . . . ?
C9 C10 C11 C38 6.8(4) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C38 C11 C12 C13 178.7(2) . . . . ?
C11 C12 C13 N3 0.5(3) . . . . ?
C11 C12 C13 C29 177.6(2) . . . . ?
N1 C1 C14 C15 81.1(3) . . . . ?
C2 C1 C14 C15 -97.3(3) . . . . ?
N1 C1 C14 C19 -100.8(3) . . . . ?
C2 C1 C14 C19 80.9(3) . . . . ?
C19 C14 C15 C16 2.6(4) . . . . ?
C1 C14 C15 C16 -179.3(2) . . . . ?
C19 C14 C15 C20 -177.1(2) . . . . ?
C1 C14 C15 C20 1.0(3) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C20 C15 C16 C17 179.4(3) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C15 C16 C17 C21 176.9(3) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C21 C17 C18 C19 -177.1(3) . . . . ?
C17 C18 C19 C14 0.8(4) . . . . ?
C17 C18 C19 C22 -178.9(3) . . . . ?
C15 C14 C19 C18 -2.8(4) . . . . ?
C1 C14 C19 C18 179.0(2) . . . . ?
C15 C14 C19 C22 176.9(3) . . . . ?
C1 C14 C19 C22 -1.3(4) . . . . ?
C4 C3 C23 C24 -138.1(3) . . . . ?
C2 C3 C23 C24 46.6(3) . . . . ?
C4 C3 C23 C28 45.1(4) . . . . ?
C2 C3 C23 C28 -130.2(2) . . . . ?
C28 C23 C24 C25 -1.8(4) . . . . ?
C3 C23 C24 C25 -178.7(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C23 -0.5(4) . . . . ?
C24 C23 C28 C27 2.1(3) . . . . ?
C3 C23 C28 C27 178.9(2) . . . . ?
N3 C13 C29 C34 55.2(3) . . . . ?
C12 C13 C29 C34 -121.5(3) . . . . ?
N3 C13 C29 C30 -129.2(2) . . . . ?
C12 C13 C29 C30 54.2(3) . . . . ?
C34 C29 C30 C31 0.8(3) . . . . ?
C13 C29 C30 C31 -174.9(2) . . . . ?
C34 C29 C30 C35 -176.6(2) . . . . ?
C13 C29 C30 C35 7.7(3) . . . . ?
C29 C30 C31 C32 -1.4(4) . . . . ?
C35 C30 C31 C32 176.1(2) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C30 C31 C32 C36 -179.7(2) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C36 C32 C33 C34 -178.8(2) . . . . ?
C32 C33 C34 C29 -1.6(4) . . . . ?
C32 C33 C34 C37 175.8(2) . . . . ?
C30 C29 C34 C33 0.6(3) . . . . ?
C13 C29 C34 C33 176.2(2) . . . . ?
C30 C29 C34 C37 -176.7(2) . . . . ?
C13 C29 C34 C37 -1.1(3) . . . . ?
C10 C11 C38 C39 45.9(4) . . . . ?
C12 C11 C38 C39 -133.3(2) . . . . ?
C10 C11 C38 C43 -137.9(3) . . . . ?
C12 C11 C38 C43 43.0(3) . . . . ?
C43 C38 C39 C40 0.6(3) . . . . ?
C11 C38 C39 C40 176.9(2) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C42 C43 C38 0.0(4) . . . . ?
C39 C38 C43 C42 -0.6(4) . . . . ?
C11 C38 C43 C42 -177.0(2) . . . . ?
O1 C44 C45 C46 -178.87(19) . . . . ?
C49 C44 C45 C46 -5.1(3) . . . . ?
O1 C44 C45 C50 0.5(3) . . . . ?
C49 C44 C45 C50 174.3(2) . . . . ?
C44 C45 C46 C47 0.6(3) . . . . ?
C50 C45 C46 C47 -178.8(2) . . . . ?
C45 C46 C47 C48 2.6(4) . . . . ?
C46 C47 C48 C49 -1.3(4) . . . . ?
C47 C48 C49 C44 -3.1(4) . . . . ?
C47 C48 C49 C54 173.9(2) . . . . ?
O1 C44 C49 C48 179.9(2) . . . . ?
C45 C44 C49 C48 6.4(3) . . . . ?
O1 C44 C49 C54 3.0(3) . . . . ?
C45 C44 C49 C54 -170.5(2) . . . . ?
C46 C45 C50 C52 -111.4(2) . . . . ?
C44 C45 C50 C52 69.2(3) . . . . ?
C46 C45 C50 C53 126.3(2) . . . . ?
C44 C45 C50 C53 -53.1(3) . . . . ?
C46 C45 C50 C51 8.2(3) . . . . ?
C44 C45 C50 C51 -171.2(2) . . . . ?
C48 C49 C54 C57 -3.9(3) . . . . ?
C44 C49 C54 C57 173.0(2) . . . . ?
C48 C49 C54 C56 115.0(2) . . . . ?
C44 C49 C54 C56 -68.1(3) . . . . ?
C48 C49 C54 C55 -122.2(3) . . . . ?
C44 C49 C54 C55 54.7(3) . . . . ?
C2 C1 N1 C4 -0.5(3) . . . . ?
C14 C1 N1 C4 -179.1(2) . . . . ?
C2 C1 N1 Bi1 -150.55(17) . . . . ?
C14 C1 N1 Bi1 30.9(3) . . . . ?
C3 C4 N1 C1 -0.2(2) . . . . ?
C5 C4 N1 C1 177.24(19) . . . . ?
C3 C4 N1 Bi1 157.66(15) . . . . ?
C5 C4 N1 Bi1 -24.9(2) . . . . ?
C8 C9 N2 C5 -0.6(3) . . . . ?
C10 C9 N2 C5 -177.28(19) . . . . ?
C8 C9 N2 Bi1 174.82(15) . . . . ?
C10 C9 N2 Bi1 -1.9(2) . . . . ?
C6 C5 N2 C9 -1.5(3) . . . . ?
C4 C5 N2 C9 -179.59(19) . . . . ?
C6 C5 N2 Bi1 -177.01(15) . . . . ?
C4 C5 N2 Bi1 4.9(2) . . . . ?
C12 C13 N3 C10 -0.1(2) . . . . ?
C29 C13 N3 C10 -177.3(2) . . . . ?
C12 C13 N3 Bi1 -165.61(16) . . . . ?
C29 C13 N3 Bi1 17.2(4) . . . . ?
C11 C10 N3 C13 -0.3(2) . . . . ?
C9 C10 N3 C13 175.22(19) . . . . ?
C11 C10 N3 Bi1 168.68(14) . . . . ?
C9 C10 N3 Bi1 -15.8(2) . . . . ?
C49 C44 O1 Bi1 63.4(3) . . . . ?
C45 C44 O1 Bi1 -122.9(2) . . . . ?
C61 C60 O2 C59 -93.8(4) . . . . ?
C58 C59 O2 C60 90.3(3) . . . . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_106ZRT17
_database_code_depnum_ccdc_archive 'CCDC 2006545'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_106ZRT17            
;
PROBLEM: Atom C45             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: Atom C45 is a methyl C atom on a SiMe3 group. Both C45 and C46 show
elongated thermal displacement ellipsoids in line with an anticipated 
rotational movement about the central Si atom to which they are bound.
C45 was split using PART commands and the Si-C bonds have been restrained 
using SIMU and DELU commands.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H55 Bi N4 Si2'
_chemical_formula_sum            'C49 H55 Bi N4 Si2'
_chemical_formula_weight         965.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7809(2)
_cell_length_b                   13.0248(3)
_cell_length_c                   15.5509(3)
_cell_angle_alpha                79.571(2)
_cell_angle_beta                 77.942(2)
_cell_angle_gamma                70.326(2)
_cell_volume                     2181.39(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25199
_cell_measurement_theta_min      4.3470
_cell_measurement_theta_max      76.1120

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    8.744
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.53386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.719
_oxdiff_exptl_absorpt_empirical_full_max 1.750

_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            44251
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.630
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8915
_reflns_number_gt                8354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+2.8684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8915
_refine_ls_number_parameters     559
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.060
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2677(3) 0.3679(4) 0.3949(2) 0.0523(10) Uani 1 1 d . . . . .
C2 C 0.1588(3) 0.3573(4) 0.4457(3) 0.0650(14) Uani 1 1 d . . . . .
H2 H 0.0872 0.4163 0.4607 0.078 Uiso 1 1 calc R U . . .
C3 C 0.1723(3) 0.2447(4) 0.4710(2) 0.0587(12) Uani 1 1 d D . . . .
C4 C 0.2928(3) 0.1901(3) 0.4333(2) 0.0426(8) Uani 1 1 d . . . . .
C5 C 0.3599(3) 0.0751(3) 0.42969(19) 0.0365(7) Uani 1 1 d . . . . .
C6 C 0.3236(3) -0.0112(4) 0.4812(2) 0.0478(9) Uani 1 1 d . . . . .
H6 H 0.2528 0.0034 0.5252 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3910(4) -0.1178(4) 0.4678(2) 0.0499(10) Uani 1 1 d . . . . .
H7 H 0.3646 -0.1765 0.5015 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4967(3) -0.1409(3) 0.40605(19) 0.0384(7) Uani 1 1 d . . . . .
H8 H 0.5424 -0.2147 0.3970 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5351(3) -0.0540(2) 0.35723(17) 0.0286(6) Uani 1 1 d . . . . .
C10 C 0.6451(3) -0.0668(2) 0.29206(17) 0.0262(5) Uani 1 1 d . . . . .
C11 C 0.7308(3) -0.1560(2) 0.25125(18) 0.0282(5) Uani 1 1 d D . . . .
C12 C 0.8093(3) -0.1095(2) 0.18662(19) 0.0302(6) Uani 1 1 d . . . . .
H12 H 0.8766 -0.1485 0.1471 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7712(3) 0.0029(2) 0.19068(18) 0.0278(5) Uani 1 1 d . . . . .
C14 C 0.3007(3) 0.4683(3) 0.3545(3) 0.0519(10) Uani 1 1 d . . . . .
C15 C 0.2240(4) 0.5499(4) 0.3009(3) 0.0639(13) Uani 1 1 d . . . . .
C16 C 0.2576(4) 0.6417(4) 0.2615(3) 0.0692(14) Uani 1 1 d . . . . .
H16 H 0.2072 0.6949 0.2235 0.083 Uiso 1 1 calc R U . . .
C17 C 0.3617(5) 0.6591(4) 0.2752(3) 0.0668(14) Uani 1 1 d . . . . .
C18 C 0.4340(4) 0.5793(3) 0.3313(3) 0.0570(11) Uani 1 1 d . . . . .
H18 H 0.5046 0.5905 0.3431 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4066(4) 0.4849(3) 0.3700(3) 0.0514(10) Uani 1 1 d . . . . .
C20 C 0.1052(4) 0.5401(5) 0.2846(3) 0.0828(18) Uani 1 1 d . . . . .
H20A H 0.0392 0.5691 0.3324 0.124 Uiso 1 1 calc R U . . .
H20B H 0.1145 0.4628 0.2833 0.124 Uiso 1 1 calc R U . . .
H20C H 0.0854 0.5823 0.2278 0.124 Uiso 1 1 calc R U . . .
C21 C 0.3931(6) 0.7612(4) 0.2342(3) 0.0806(17) Uani 1 1 d . . . . .
H21A H 0.3452 0.7978 0.1866 0.121 Uiso 1 1 calc R U . . .
H21B H 0.4803 0.7420 0.2099 0.121 Uiso 1 1 calc R U . . .
H21C H 0.3743 0.8108 0.2793 0.121 Uiso 1 1 calc R U . . .
C22 C 0.4905(4) 0.4036(3) 0.4299(3) 0.0518(10) Uani 1 1 d . . . . .
H22A H 0.5498 0.3463 0.3961 0.078 Uiso 1 1 calc R U . . .
H22B H 0.4422 0.3702 0.4789 0.078 Uiso 1 1 calc R U . . .
H22C H 0.5338 0.4419 0.4536 0.078 Uiso 1 1 calc R U . . .
C23 C 0.0655(3) 0.2258(4) 0.5123(3) 0.0271(12) Uani 0.527(5) 1 d DG U P A 1
C24 C -0.0352(4) 0.2566(4) 0.4692(2) 0.0413(14) Uani 0.527(5) 1 d G U P A 1
H24 H -0.0330 0.2970 0.4118 0.050 Uiso 0.527(5) 1 calc R U P A 1
C25 C -0.1391(3) 0.2282(4) 0.5099(3) 0.0505(17) Uani 0.527(5) 1 d G U P A 1
H25 H -0.2079 0.2492 0.4804 0.061 Uiso 0.527(5) 1 calc R U P A 1
C26 C -0.1423(4) 0.1691(4) 0.5938(3) 0.0463(16) Uani 0.527(5) 1 d G U P A 1
H26 H -0.2133 0.1497 0.6217 0.056 Uiso 0.527(5) 1 calc R U P A 1
C27 C -0.0417(5) 0.1383(5) 0.6370(2) 0.0407(19) Uani 0.527(5) 1 d G U P A 1
H27 H -0.0439 0.0979 0.6943 0.049 Uiso 0.527(5) 1 calc R U P A 1
C28 C 0.0622(4) 0.1667(4) 0.5962(3) 0.0291(16) Uani 0.527(5) 1 d G U P A 1
H28 H 0.1310 0.1457 0.6257 0.035 Uiso 0.527(5) 1 calc R U P A 1
C23A C 0.0824(4) 0.1703(4) 0.5281(3) 0.0297(14) Uani 0.473(5) 1 d DG U P A 2
C24A C 0.0434(4) 0.1056(5) 0.4862(3) 0.0448(17) Uani 0.473(5) 1 d G U P A 2
H24A H 0.0754 0.0955 0.4259 0.054 Uiso 0.473(5) 1 calc R U P A 2
C25A C -0.0423(4) 0.0556(4) 0.5325(4) 0.052(2) Uani 0.473(5) 1 d G U P A 2
H25A H -0.0689 0.0113 0.5038 0.063 Uiso 0.473(5) 1 calc R U P A 2
C26A C -0.0890(4) 0.0703(5) 0.6208(3) 0.0499(19) Uani 0.473(5) 1 d G U P A 2
H26A H -0.1476 0.0361 0.6524 0.060 Uiso 0.473(5) 1 calc R U P A 2
C27A C -0.0500(5) 0.1350(5) 0.6627(3) 0.044(2) Uani 0.473(5) 1 d G U P A 2
H27A H -0.0820 0.1450 0.7230 0.053 Uiso 0.473(5) 1 calc R U P A 2
C28A C 0.0357(5) 0.1850(5) 0.6164(4) 0.034(2) Uani 0.473(5) 1 d G U P A 2
H28A H 0.0623 0.2293 0.6451 0.041 Uiso 0.473(5) 1 calc R U P A 2
C29 C 0.8251(2) 0.0883(2) 0.14070(19) 0.0283(5) Uani 1 1 d . . . . .
C30 C 0.8405(3) 0.1051(3) 0.0471(2) 0.0331(6) Uani 1 1 d . . . . .
C31 C 0.8861(3) 0.1894(3) 0.0018(2) 0.0372(7) Uani 1 1 d . . . . .
H31 H 0.8946 0.2012 -0.0610 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9193(3) 0.2563(3) 0.0449(2) 0.0386(7) Uani 1 1 d . . . . .
C33 C 0.9079(3) 0.2366(3) 0.1366(2) 0.0364(7) Uani 1 1 d . . . . .
H33 H 0.9325 0.2804 0.1672 0.044 Uiso 1 1 calc R U . . .
C34 C 0.8613(3) 0.1542(2) 0.1854(2) 0.0307(6) Uani 1 1 d . . . . .
C35 C 0.8091(3) 0.0347(3) -0.0054(2) 0.0400(7) Uani 1 1 d . . . . .
H35A H 0.8002 0.0724 -0.0653 0.060 Uiso 1 1 calc R U . . .
H35B H 0.7322 0.0216 0.0237 0.060 Uiso 1 1 calc R U . . .
H35C H 0.8744 -0.0356 -0.0089 0.060 Uiso 1 1 calc R U . . .
C36 C 0.9667(3) 0.3481(3) -0.0061(3) 0.0514(9) Uani 1 1 d . . . . .
H36A H 1.0460 0.3167 -0.0421 0.077 Uiso 1 1 calc R U . . .
H36B H 0.9761 0.3917 0.0355 0.077 Uiso 1 1 calc R U . . .
H36C H 0.9087 0.3951 -0.0448 0.077 Uiso 1 1 calc R U . . .
C37 C 0.8554(3) 0.1386(3) 0.2848(2) 0.0380(7) Uani 1 1 d . . . . .
H37A H 0.9302 0.1443 0.2988 0.057 Uiso 1 1 calc R U . . .
H37B H 0.8476 0.0660 0.3089 0.057 Uiso 1 1 calc R U . . .
H37C H 0.7846 0.1954 0.3109 0.057 Uiso 1 1 calc R U . . .
C38 C 0.7437(3) -0.2749(2) 0.2659(2) 0.0323(6) Uani 1 1 d D . . . .
C39 C 0.7511(3) -0.3289(3) 0.1937(2) 0.0426(7) Uani 1 1 d . . . . .
H39 H 0.7438 -0.2883 0.1368 0.051 Uiso 1 1 calc R U . . .
C40 C 0.7690(4) -0.4410(3) 0.2046(3) 0.0570(10) Uani 1 1 d . . . . .
H40 H 0.7736 -0.4766 0.1552 0.068 Uiso 1 1 calc R U . . .
C41 C 0.7801(4) -0.5013(3) 0.2873(3) 0.0556(10) Uani 1 1 d . . . . .
H41 H 0.7917 -0.5780 0.2946 0.067 Uiso 1 1 calc R U . . .
C42 C 0.7743(4) -0.4498(3) 0.3584(3) 0.0493(9) Uani 1 1 d . . . . .
H42 H 0.7827 -0.4912 0.4150 0.059 Uiso 1 1 calc R U . . .
C43 C 0.7561(3) -0.3372(3) 0.3482(2) 0.0378(7) Uani 1 1 d . . . . .
H43 H 0.7522 -0.3025 0.3979 0.045 Uiso 1 1 calc R U . . .
C44 C 0.2831(5) 0.2075(3) 0.0557(3) 0.0618(12) Uani 1 1 d D . . . .
H44A H 0.2298 0.2824 0.0637 0.093 Uiso 1 1 calc R U . . .
H44B H 0.2346 0.1631 0.0472 0.093 Uiso 1 1 calc R U . . .
H44C H 0.3461 0.2094 0.0037 0.093 Uiso 1 1 calc R U . . .
C45 C 0.2052(14) 0.186(3) 0.2365(8) 0.137(13) Uani 0.51(2) 1 d D . P B 1
H45A H 0.2201 0.1546 0.2969 0.205 Uiso 0.51(2) 1 calc R U P B 1
H45B H 0.1468 0.1563 0.2206 0.205 Uiso 0.51(2) 1 calc R U P B 1
H45C H 0.1716 0.2657 0.2332 0.205 Uiso 0.51(2) 1 calc R U P B 1
C45A C 0.2549(8) 0.0935(8) 0.2480(5) 0.042(2) Uani 0.49(2) 1 d D . P B 2
H45D H 0.3044 0.0320 0.2843 0.064 Uiso 0.49(2) 1 calc R U P B 2
H45E H 0.1994 0.0686 0.2240 0.064 Uiso 0.49(2) 1 calc R U P B 2
H45F H 0.2072 0.1523 0.2846 0.064 Uiso 0.49(2) 1 calc R U P B 2
C46 C 0.4617(7) 0.0090(4) 0.1281(6) 0.138(4) Uani 1 1 d D . . . .
H46A H 0.5173 0.0180 0.0729 0.208 Uiso 1 1 calc R U . . .
H46B H 0.4140 -0.0368 0.1210 0.208 Uiso 1 1 calc R U . . .
H46C H 0.5092 -0.0263 0.1762 0.208 Uiso 1 1 calc R U . . .
C47 C 0.3180(3) 0.4486(3) 0.0876(2) 0.0434(7) Uani 1 1 d . . . . .
H47A H 0.2833 0.4351 0.0402 0.065 Uiso 1 1 calc R U . . .
H47B H 0.3343 0.5191 0.0718 0.065 Uiso 1 1 calc R U . . .
H47C H 0.2599 0.4503 0.1430 0.065 Uiso 1 1 calc R U . . .
C48 C 0.5637(3) 0.3954(3) 0.1446(2) 0.0407(7) Uani 1 1 d . . . . .
H48A H 0.5231 0.4215 0.2019 0.061 Uiso 1 1 calc R U . . .
H48B H 0.5780 0.4570 0.1022 0.061 Uiso 1 1 calc R U . . .
H48C H 0.6420 0.3389 0.1517 0.061 Uiso 1 1 calc R U . . .
C49 C 0.5453(3) 0.2913(3) -0.0077(2) 0.0428(7) Uani 1 1 d . . . . .
H49A H 0.6280 0.2424 -0.0020 0.064 Uiso 1 1 calc R U . . .
H49B H 0.5501 0.3560 -0.0500 0.064 Uiso 1 1 calc R U . . .
H49C H 0.5005 0.2524 -0.0290 0.064 Uiso 1 1 calc R U . . .
N1 N 0.3487(2) 0.2647(2) 0.38753(17) 0.0381(6) Uani 1 1 d . . . . .
N2 N 0.4654(2) 0.0515(2) 0.36939(15) 0.0293(5) Uani 1 1 d . . . . .
N3 N 0.6703(2) 0.02884(19) 0.25390(15) 0.0253(4) Uani 1 1 d . . . . .
N4 N 0.4384(2) 0.2255(2) 0.17698(15) 0.0292(5) Uani 1 1 d . . . . .
Si1 Si 0.35666(10) 0.14617(9) 0.15520(6) 0.0462(2) Uani 1 1 d D . . . .
Si2 Si 0.46415(7) 0.33582(6) 0.10249(5) 0.03121(16) Uani 1 1 d . . . . .
Bi1 Bi 0.52818(2) 0.19526(2) 0.28974(2) 0.02708(4) 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
C1 N1 1.370(5) . ?
C1 C2 1.394(6) . ?
C1 C14 1.483(7) . ?
C2 C3 1.411(7) . ?
C3 C23 1.368(5) . ?
C3 C4 1.409(4) . ?
C3 C23A 1.684(6) . ?
C4 N1 1.368(5) . ?
C4 C5 1.445(5) . ?
C5 N2 1.371(4) . ?
C5 C6 1.394(5) . ?
C6 C7 1.377(6) . ?
C7 C8 1.384(5) . ?
C8 C9 1.397(4) . ?
C9 N2 1.367(4) . ?
C9 C10 1.450(4) . ?
C10 N3 1.379(3) . ?
C10 C11 1.408(4) . ?
C11 C12 1.414(4) . ?
C11 C38 1.483(4) . ?
C12 C13 1.388(4) . ?
C13 N3 1.362(3) . ?
C13 C29 1.484(4) . ?
C14 C15 1.410(5) . ?
C14 C19 1.411(6) . ?
C15 C16 1.383(8) . ?
C15 C20 1.523(7) . ?
C16 C17 1.384(7) . ?
C17 C18 1.398(6) . ?
C17 C21 1.496(8) . ?
C18 C19 1.377(6) . ?
C19 C22 1.513(5) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A C25A 1.802(9) 2_556 ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C29 C34 1.410(4) . ?
C29 C30 1.415(4) . ?
C30 C31 1.395(4) . ?
C30 C35 1.507(5) . ?
C31 C32 1.383(5) . ?
C32 C33 1.389(5) . ?
C32 C36 1.514(4) . ?
C33 C34 1.398(4) . ?
C34 C37 1.511(4) . ?
C38 C43 1.393(4) . ?
C38 C39 1.401(4) . ?
C39 C40 1.386(5) . ?
C40 C41 1.386(6) . ?
C41 C42 1.373(6) . ?
C42 C43 1.393(5) . ?
C44 Si1 1.852(4) . ?
C45 Si1 1.929(12) . ?
C45A Si1 1.861(7) . ?
C46 Si1 1.861(6) . ?
C47 Si2 1.875(3) . ?
C48 Si2 1.878(3) . ?
C49 Si2 1.868(3) . ?
N1 Bi1 2.339(2) . ?
N2 Bi1 2.302(2) . ?
N3 Bi1 2.327(2) . ?
N4 Si2 1.744(3) . ?
N4 Si1 1.744(2) . ?
N4 Bi1 2.143(2) . ?
Si2 Bi1 3.2337(8) . ?

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
N1 C1 C2 108.1(4) . . ?
N1 C1 C14 122.1(3) . . ?
C2 C1 C14 129.8(4) . . ?
C1 C2 C3 108.9(3) . . ?
C23 C3 C4 141.9(5) . . ?
C23 C3 C2 112.9(4) . . ?
C4 C3 C2 104.6(4) . . ?
C4 C3 C23A 119.3(4) . . ?
C2 C3 C23A 136.0(3) . . ?
N1 C4 C3 110.2(4) . . ?
N1 C4 C5 117.4(3) . . ?
C3 C4 C5 132.2(4) . . ?
N2 C5 C6 119.0(3) . . ?
N2 C5 C4 116.2(3) . . ?
C6 C5 C4 124.8(3) . . ?
C7 C6 C5 119.5(3) . . ?
C6 C7 C8 121.1(3) . . ?
C7 C8 C9 119.0(3) . . ?
N2 C9 C8 119.3(3) . . ?
N2 C9 C10 116.1(2) . . ?
C8 C9 C10 124.6(3) . . ?
N3 C10 C11 109.5(2) . . ?
N3 C10 C9 115.8(2) . . ?
C11 C10 C9 134.4(3) . . ?
C10 C11 C12 105.1(2) . . ?
C10 C11 C38 131.4(3) . . ?
C12 C11 C38 123.5(3) . . ?
C13 C12 C11 108.4(2) . . ?
N3 C13 C12 108.8(2) . . ?
N3 C13 C29 121.0(2) . . ?
C12 C13 C29 130.2(3) . . ?
C15 C14 C19 119.1(4) . . ?
C15 C14 C1 119.8(4) . . ?
C19 C14 C1 121.1(3) . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 C20 118.7(4) . . ?
C14 C15 C20 122.0(5) . . ?
C15 C16 C17 122.6(4) . . ?
C16 C17 C18 117.3(5) . . ?
C16 C17 C21 121.3(4) . . ?
C18 C17 C21 121.4(5) . . ?
C19 C18 C17 122.4(4) . . ?
C18 C19 C14 119.4(4) . . ?
C18 C19 C22 118.3(4) . . ?
C14 C19 C22 122.3(4) . . ?
C3 C23 C24 121.2(3) . . ?
C3 C23 C28 118.6(3) . . ?
C24 C23 C28 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C23 120.0 . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A C3 121.2(3) . . ?
C28A C23A C3 118.4(3) . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A C25A 84.9(5) . 2_556 ?
C26A C25A C25A 138.4(7) . 2_556 ?
C27A C26A C25A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C34 C29 C30 118.9(3) . . ?
C34 C29 C13 120.8(3) . . ?
C30 C29 C13 120.3(3) . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 C35 118.9(3) . . ?
C29 C30 C35 122.0(3) . . ?
C32 C31 C30 122.5(3) . . ?
C31 C32 C33 117.9(3) . . ?
C31 C32 C36 121.1(3) . . ?
C33 C32 C36 121.0(3) . . ?
C32 C33 C34 122.1(3) . . ?
C33 C34 C29 119.4(3) . . ?
C33 C34 C37 117.5(3) . . ?
C29 C34 C37 123.1(3) . . ?
C43 C38 C39 118.1(3) . . ?
C43 C38 C11 122.4(3) . . ?
C39 C38 C11 119.4(3) . . ?
C40 C39 C38 120.7(3) . . ?
C41 C40 C39 120.3(3) . . ?
C42 C41 C40 119.8(3) . . ?
C41 C42 C43 120.4(4) . . ?
C38 C43 C42 120.8(3) . . ?
C4 N1 C1 108.2(3) . . ?
C4 N1 Bi1 116.2(2) . . ?
C1 N1 Bi1 133.3(3) . . ?
C9 N2 C5 122.0(3) . . ?
C9 N2 Bi1 119.63(18) . . ?
C5 N2 Bi1 118.3(2) . . ?
C13 N3 C10 108.2(2) . . ?
C13 N3 Bi1 132.72(18) . . ?
C10 N3 Bi1 118.31(17) . . ?
Si2 N4 Si1 122.06(13) . . ?
Si2 N4 Bi1 112.18(12) . . ?
Si1 N4 Bi1 125.63(13) . . ?
N4 Si1 C44 111.59(16) . . ?
N4 Si1 C45A 119.1(3) . . ?
C44 Si1 C45A 112.8(3) . . ?
N4 Si1 C46 110.4(2) . . ?
C44 Si1 C46 104.8(2) . . ?
C45A Si1 C46 96.1(4) . . ?
N4 Si1 C45 104.1(5) . . ?
C44 Si1 C45 93.9(6) . . ?
C46 Si1 C45 130.5(10) . . ?
N4 Si2 C49 111.28(14) . . ?
N4 Si2 C47 111.65(15) . . ?
C49 Si2 C47 109.21(16) . . ?
N4 Si2 C48 110.07(13) . . ?
C49 Si2 C48 107.05(17) . . ?
C47 Si2 C48 107.40(16) . . ?
N4 Si2 Bi1 37.85(7) . . ?
C49 Si2 Bi1 123.93(12) . . ?
C47 Si2 Bi1 124.80(12) . . ?
C48 Si2 Bi1 72.22(11) . . ?
N4 Bi1 N2 100.27(9) . . ?
N4 Bi1 N3 95.69(9) . . ?
N2 Bi1 N3 69.94(8) . . ?
N4 Bi1 N1 94.77(9) . . ?
N2 Bi1 N1 70.85(10) . . ?
N3 Bi1 N1 140.61(9) . . ?
N4 Bi1 Si2 29.97(7) . . ?
N2 Bi1 Si2 130.22(6) . . ?
N3 Bi1 Si2 105.40(6) . . ?
N1 Bi1 Si2 102.49(7) . . ?

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
N1 C1 C2 C3 0.3(4) . . . . ?
C14 C1 C2 C3 -178.6(3) . . . . ?
C1 C2 C3 C23 -172.9(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C23A -177.9(4) . . . . ?
C23 C3 C4 N1 169.0(5) . . . . ?
C2 C3 C4 N1 -0.4(4) . . . . ?
C23A C3 C4 N1 178.0(3) . . . . ?
C23 C3 C4 C5 -5.8(8) . . . . ?
C2 C3 C4 C5 -175.2(3) . . . . ?
C23A C3 C4 C5 3.2(5) . . . . ?
N1 C4 C5 N2 -10.1(4) . . . . ?
C3 C4 C5 N2 164.4(3) . . . . ?
N1 C4 C5 C6 171.2(3) . . . . ?
C3 C4 C5 C6 -14.3(5) . . . . ?
N2 C5 C6 C7 -2.9(5) . . . . ?
C4 C5 C6 C7 175.7(3) . . . . ?
C5 C6 C7 C8 2.2(5) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C7 C8 C9 N2 -2.2(4) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
N2 C9 C10 N3 3.8(4) . . . . ?
C8 C9 C10 N3 -177.0(3) . . . . ?
N2 C9 C10 C11 -169.7(3) . . . . ?
C8 C9 C10 C11 9.5(5) . . . . ?
N3 C10 C11 C12 0.1(3) . . . . ?
C9 C10 C11 C12 173.9(3) . . . . ?
N3 C10 C11 C38 -178.8(3) . . . . ?
C9 C10 C11 C38 -5.0(5) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C38 C11 C12 C13 179.8(3) . . . . ?
C11 C12 C13 N3 -1.4(3) . . . . ?
C11 C12 C13 C29 176.7(3) . . . . ?
N1 C1 C14 C15 129.3(4) . . . . ?
C2 C1 C14 C15 -51.9(5) . . . . ?
N1 C1 C14 C19 -52.0(5) . . . . ?
C2 C1 C14 C19 126.9(4) . . . . ?
C19 C14 C15 C16 3.0(5) . . . . ?
C1 C14 C15 C16 -178.2(3) . . . . ?
C19 C14 C15 C20 -177.2(3) . . . . ?
C1 C14 C15 C20 1.6(5) . . . . ?
C14 C15 C16 C17 -2.6(6) . . . . ?
C20 C15 C16 C17 177.6(4) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C15 C16 C17 C21 -177.8(4) . . . . ?
C16 C17 C18 C19 1.9(6) . . . . ?
C21 C17 C18 C19 179.8(4) . . . . ?
C17 C18 C19 C14 -1.4(5) . . . . ?
C17 C18 C19 C22 -179.8(3) . . . . ?
C15 C14 C19 C18 -1.1(5) . . . . ?
C1 C14 C19 C18 -179.9(3) . . . . ?
C15 C14 C19 C22 177.2(3) . . . . ?
C1 C14 C19 C22 -1.6(5) . . . . ?
C4 C3 C23 C24 -107.5(6) . . . . ?
C2 C3 C23 C24 61.3(4) . . . . ?
C23A C3 C23 C24 -127.5(8) . . . . ?
C4 C3 C23 C28 67.1(6) . . . . ?
C2 C3 C23 C28 -124.0(4) . . . . ?
C23A C3 C23 C28 47.1(6) . . . . ?
C3 C23 C24 C25 174.5(4) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C3 C23 C28 C27 -174.7(4) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C23 C3 C23A C24A 98.9(8) . . . . ?
C4 C3 C23A C24A -67.1(5) . . . . ?
C2 C3 C23A C24A 110.7(5) . . . . ?
C23 C3 C23A C28A -73.4(7) . . . . ?
C4 C3 C23A C28A 120.6(4) . . . . ?
C2 C3 C23A C28A -61.7(6) . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
C3 C23A C24A C25A -172.2(4) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C23A C24A C25A C25A -144.6(7) . . . 2_556 ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C25A C26A C27A 119.7(8) 2_556 . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C3 C23A C28A C27A 172.4(4) . . . . ?
N3 C13 C29 C34 56.1(4) . . . . ?
C12 C13 C29 C34 -121.8(3) . . . . ?
N3 C13 C29 C30 -123.7(3) . . . . ?
C12 C13 C29 C30 58.3(4) . . . . ?
C34 C29 C30 C31 -2.8(4) . . . . ?
C13 C29 C30 C31 177.0(3) . . . . ?
C34 C29 C30 C35 177.3(3) . . . . ?
C13 C29 C30 C35 -2.9(4) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C35 C30 C31 C32 -178.8(3) . . . . ?
C30 C31 C32 C33 1.0(5) . . . . ?
C30 C31 C32 C36 -179.1(3) . . . . ?
C31 C32 C33 C34 -1.8(5) . . . . ?
C36 C32 C33 C34 178.3(3) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C32 C33 C34 C37 178.8(3) . . . . ?
C30 C29 C34 C33 2.0(4) . . . . ?
C13 C29 C34 C33 -177.8(3) . . . . ?
C30 C29 C34 C37 -176.4(3) . . . . ?
C13 C29 C34 C37 3.8(4) . . . . ?
C10 C11 C38 C43 -57.1(5) . . . . ?
C12 C11 C38 C43 124.1(3) . . . . ?
C10 C11 C38 C39 126.8(4) . . . . ?
C12 C11 C38 C39 -52.0(4) . . . . ?
C43 C38 C39 C40 0.7(5) . . . . ?
C11 C38 C39 C40 176.9(3) . . . . ?
C38 C39 C40 C41 -0.1(7) . . . . ?
C39 C40 C41 C42 -0.5(7) . . . . ?
C40 C41 C42 C43 0.6(7) . . . . ?
C39 C38 C43 C42 -0.6(5) . . . . ?
C11 C38 C43 C42 -176.7(3) . . . . ?
C41 C42 C43 C38 -0.1(6) . . . . ?
C3 C4 N1 C1 0.6(4) . . . . ?
C5 C4 N1 C1 176.3(3) . . . . ?
C3 C4 N1 Bi1 -164.6(2) . . . . ?
C5 C4 N1 Bi1 11.1(3) . . . . ?
C2 C1 N1 C4 -0.6(4) . . . . ?
C14 C1 N1 C4 178.5(3) . . . . ?
C2 C1 N1 Bi1 161.1(2) . . . . ?
C14 C1 N1 Bi1 -19.8(5) . . . . ?
C8 C9 N2 C5 1.5(4) . . . . ?
C10 C9 N2 C5 -179.3(2) . . . . ?
C8 C9 N2 Bi1 179.8(2) . . . . ?
C10 C9 N2 Bi1 -1.0(3) . . . . ?
C6 C5 N2 C9 1.1(4) . . . . ?
C4 C5 N2 C9 -177.7(2) . . . . ?
C6 C5 N2 Bi1 -177.2(2) . . . . ?
C4 C5 N2 Bi1 4.0(3) . . . . ?
C12 C13 N3 C10 1.5(3) . . . . ?
C29 C13 N3 C10 -176.9(2) . . . . ?
C12 C13 N3 Bi1 -168.00(19) . . . . ?
C29 C13 N3 Bi1 13.6(4) . . . . ?
C11 C10 N3 C13 -1.0(3) . . . . ?
C9 C10 N3 C13 -176.1(2) . . . . ?
C11 C10 N3 Bi1 170.25(17) . . . . ?
C9 C10 N3 Bi1 -4.8(3) . . . . ?
Si2 N4 Si1 C44 -9.2(3) . . . . ?
Bi1 N4 Si1 C44 175.3(2) . . . . ?
Si2 N4 Si1 C45A -143.5(4) . . . . ?
Bi1 N4 Si1 C45A 41.0(4) . . . . ?
Si2 N4 Si1 C46 106.9(3) . . . . ?
Bi1 N4 Si1 C46 -68.7(3) . . . . ?
Si2 N4 Si1 C45 -109.2(9) . . . . ?
Bi1 N4 Si1 C45 75.2(9) . . . . ?
Si1 N4 Si2 C49 -57.7(2) . . . . ?
Bi1 N4 Si2 C49 118.36(16) . . . . ?
Si1 N4 Si2 C47 64.6(2) . . . . ?
Bi1 N4 Si2 C47 -119.32(16) . . . . ?
Si1 N4 Si2 C48 -176.22(17) . . . . ?
Bi1 N4 Si2 C48 -0.14(18) . . . . ?
Si1 N4 Si2 Bi1 -176.1(3) . . . . ?

_refine_diff_density_max         1.287
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.078

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_108ZRT17
_database_code_depnum_ccdc_archive 'CCDC 2006547'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT973_108ZRT17            
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi1       2.17 eA-3  
RESPONSE: 
 Highest peak   14.72  at  0.5322  0.6473  0.0252  [  1.11 A from H20C ]
 Deepest hole   -3.07  at  0.3634  0.7289  0.3098  [  0.84 A from BI1 ]
 Data was not of the highest quality, most likely due to unresolved twinning.
Q1 and Q2 lie near to C atoms on the ligand framework and are not in positions
which correspond to unassigned atoms or ions. 
;

_vrf_PLAT094_108ZRT17            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.79 Report  
RESPONSE: 
 Highest peak   14.72  at  0.5322  0.6473  0.0252  [  1.11 A from H20C ]
 Deepest hole   -3.07  at  0.3634  0.7289  0.3098  [  0.84 A from BI1 ]
 Data was not of the highest quality, most likely due to unresolved twinning.
Q1 and Q2 lie near to C atoms on the ligand framework and are not in positions
which correspond to unassigned atoms or ions. 
;

_vrf_PLAT097_108ZRT17            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      14.72 eA-3  
RESPONSE: 
 Highest peak   14.72  at  0.5322  0.6473  0.0252  [  1.11 A from H20C ]
 Deepest hole   -3.07  at  0.3634  0.7289  0.3098  [  0.84 A from BI1 ]
 Data was not of the highest quality, most likely due to unresolved twinning.
Q1 and Q2 lie near to C atoms on the ligand framework and are not in positions
which correspond to unassigned atoms or ions. 
;

# end Validation Reply Form 

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H44 Bi N3'
_chemical_formula_sum            'C50 H44 Bi N3'
_chemical_formula_weight         895.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.46480(10)
_cell_length_b                   15.9209(4)
_cell_length_c                   16.6460(5)
_cell_angle_alpha                114.196(3)
_cell_angle_beta                 94.541(2)
_cell_angle_gamma                97.365(2)
_cell_volume                     2482.12(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27226
_cell_measurement_theta_min      4.2720
_cell_measurement_theta_max      76.3030

_exptl_crystal_description       shard
_exptl_crystal_colour            plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    7.199
_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.00(11)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            47983
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.306
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10132
_reflns_number_gt                9501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SIR-92
Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A. J. Appl. Cryst. 1994, 27, 435.;
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics     
;
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1619P)²+21.7940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10132
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2205
_refine_ls_wR_factor_gt          0.2152
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3252(8) 0.4959(6) 0.2341(5) 0.0278(16) Uani 1 1 d . . . . .
C2 C 0.3987(8) 0.4477(6) 0.2677(6) 0.0286(16) Uani 1 1 d . . . . .
H2 H 0.3876 0.3817 0.2474 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4935(8) 0.5150(6) 0.3378(6) 0.0274(16) Uani 1 1 d . . . . .
C4 C 0.4726(8) 0.6029(5) 0.3429(5) 0.0243(15) Uani 1 1 d . . . . .
C5 C 0.5360(8) 0.6977(6) 0.3972(5) 0.0238(15) Uani 1 1 d . . . . .
C6 C 0.6266(9) 0.7275(6) 0.4742(6) 0.0307(17) Uani 1 1 d . . . . .
H6 H 0.6518 0.6833 0.4943 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6793(9) 0.8214(6) 0.5209(6) 0.0313(18) Uani 1 1 d . . . . .
H7 H 0.7337 0.8425 0.5764 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6533(8) 0.8848(6) 0.4874(6) 0.0288(17) Uani 1 1 d . . . . .
H8 H 0.6950 0.9485 0.5167 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5634(7) 0.8531(5) 0.4087(5) 0.0231(15) Uani 1 1 d . . . . .
C10 C 0.5304(7) 0.9106(5) 0.3649(5) 0.0229(14) Uani 1 1 d . . . . .
C11 C 0.5831(8) 0.9994(6) 0.3729(5) 0.0239(15) Uani 1 1 d . . . . .
C12 C 0.5065(8) 1.0141(5) 0.3081(6) 0.0263(16) Uani 1 1 d . . . . .
H12 H 0.5178 1.0685 0.2973 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4112(8) 0.9344(6) 0.2626(5) 0.0266(16) Uani 1 1 d . . . . .
C14 C 0.2149(8) 0.4583(5) 0.1609(6) 0.0268(16) Uani 1 1 d . . . . .
C15 C 0.2347(9) 0.4060(6) 0.0729(6) 0.0331(18) Uani 1 1 d . . . . .
C16 C 0.1289(10) 0.3744(7) 0.0039(6) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.1420 0.3381 -0.0555 0.047 Uiso 1 1 calc R U . . .
C17 C 0.0071(11) 0.3946(7) 0.0202(7) 0.040(2) Uani 1 1 d . . . . .
C18 C -0.0103(10) 0.4462(7) 0.1088(7) 0.041(2) Uani 1 1 d . . . . .
H18 H -0.0943 0.4595 0.1215 0.049 Uiso 1 1 calc R U . . .
C19 C 0.0908(9) 0.4780(6) 0.1778(6) 0.0336(19) Uani 1 1 d . . . . .
C20 C 0.3641(12) 0.3792(9) 0.0498(7) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.3768 0.3263 0.0634 0.077 Uiso 1 1 calc R U . . .
H20B H 0.4338 0.4326 0.0847 0.077 Uiso 1 1 calc R U . . .
H20C H 0.3661 0.3614 -0.0138 0.077 Uiso 1 1 calc R U . . .
C21 C -0.1051(12) 0.3606(9) -0.0556(8) 0.053(3) Uani 1 1 d . . . . .
H21A H -0.1612 0.3058 -0.0566 0.079 Uiso 1 1 calc R U . . .
H21B H -0.0706 0.3435 -0.1122 0.079 Uiso 1 1 calc R U . . .
H21C H -0.1558 0.4105 -0.0469 0.079 Uiso 1 1 calc R U . . .
C22 C 0.0649(10) 0.5312(9) 0.2727(7) 0.047(3) Uani 1 1 d . . . . .
H22A H 0.1362 0.5311 0.3146 0.071 Uiso 1 1 calc R U . . .
H22B H -0.0173 0.5009 0.2812 0.071 Uiso 1 1 calc R U . . .
H22C H 0.0591 0.5958 0.2836 0.071 Uiso 1 1 calc R U . . .
C23 C 0.5956(9) 0.4896(6) 0.3864(6) 0.0303(17) Uani 1 1 d . . . . .
C24 C 0.7293(10) 0.5276(8) 0.3955(8) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.7536 0.5730 0.3737 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8236(12) 0.4990(11) 0.4358(10) 0.058(3) Uani 1 1 d . . . . .
H25 H 0.9129 0.5247 0.4422 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7865(10) 0.4311(8) 0.4675(8) 0.0448(17) Uani 1 1 d . . . . .
H26 H 0.8511 0.4119 0.4963 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6605(12) 0.3934(9) 0.4574(8) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.6367 0.3464 0.4774 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5641(11) 0.4233(7) 0.4172(7) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.4752 0.3970 0.4114 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3041(9) 0.9142(6) 0.1895(6) 0.0303(17) Uani 1 1 d . . . . .
C30 C 0.3295(10) 0.8992(7) 0.1030(6) 0.037(2) Uani 1 1 d . . . . .
C31 C 0.2250(12) 0.8788(8) 0.0368(7) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.2422 0.8683 -0.0214 0.056 Uiso 1 1 calc R U . . .
C32 C 0.0990(11) 0.8734(8) 0.0523(7) 0.046(3) Uani 1 1 d . . . . .
C33 C 0.0739(9) 0.8876(8) 0.1374(7) 0.039(2) Uani 1 1 d . . . . .
H33 H -0.0136 0.8828 0.1489 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1749(9) 0.9089(6) 0.2060(6) 0.0294(17) Uani 1 1 d . . . . .
C35 C 0.4686(13) 0.9049(10) 0.0813(8) 0.055(3) Uani 1 1 d . . . . .
H35A H 0.4870 0.8415 0.0500 0.082 Uiso 1 1 calc R U . . .
H35B H 0.5299 0.9386 0.1366 0.082 Uiso 1 1 calc R U . . .
H35C H 0.4782 0.9381 0.0433 0.082 Uiso 1 1 calc R U . . .
C36 C -0.0108(13) 0.8433(12) -0.0252(9) 0.068(4) Uani 1 1 d . . . . .
H36A H -0.0479 0.8980 -0.0218 0.101 Uiso 1 1 calc R U . . .
H36B H -0.0787 0.7969 -0.0219 0.101 Uiso 1 1 calc R U . . .
H36C H 0.0238 0.8159 -0.0816 0.101 Uiso 1 1 calc R U . . .
C37 C 0.1419(9) 0.9295(7) 0.2990(6) 0.0332(18) Uani 1 1 d . . . . .
H37A H 0.0697 0.9645 0.3097 0.050 Uiso 1 1 calc R U . . .
H37B H 0.2183 0.9668 0.3432 0.050 Uiso 1 1 calc R U . . .
H37C H 0.1166 0.8706 0.3039 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7019(8) 1.0657(5) 0.4296(5) 0.0244(15) Uani 1 1 d . . . . .
C39 C 0.8215(8) 1.0370(6) 0.4377(6) 0.0290(17) Uani 1 1 d . . . . .
H39 H 0.8273 0.9725 0.4102 0.035 Uiso 1 1 calc R U . . .
C40 C 0.9352(9) 1.1054(8) 0.4876(7) 0.038(2) Uani 1 1 d . . . . .
H40 H 1.0171 1.0862 0.4906 0.045 Uiso 1 1 calc R U . . .
C41 C 0.9269(10) 1.1954(8) 0.5296(8) 0.0448(17) Uani 1 1 d . . . . .
H41 H 1.0022 1.2397 0.5642 0.054 Uiso 1 1 calc R U . . .
C42 C 0.8040(9) 1.2263(6) 0.5230(7) 0.0345(19) Uani 1 1 d . . . . .
H42 H 0.7982 1.2906 0.5526 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6959(9) 1.1613(6) 0.4733(6) 0.0299(17) Uani 1 1 d . . . . .
H43 H 0.6153 1.1814 0.4683 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4491(8) 0.6761(6) 0.1444(5) 0.0292(17) Uani 1 1 d . . . . .
H44A H 0.4179 0.6095 0.1032 0.035 Uiso 1 1 calc R U . . .
H44B H 0.4384 0.7141 0.1107 0.035 Uiso 1 1 calc R U . . .
C45 C 0.5898(9) 0.6900(7) 0.1799(6) 0.0330(18) Uani 1 1 d . . . . .
C46 C 0.6410(10) 0.6202(7) 0.1904(7) 0.039(2) Uani 1 1 d . . . . .
H46 H 0.5874 0.5611 0.1736 0.047 Uiso 1 1 calc R U . . .
C47 C 0.7706(11) 0.6346(10) 0.2255(8) 0.051(3) Uani 1 1 d . . . . .
H47 H 0.8055 0.5859 0.2335 0.061 Uiso 1 1 calc R U . . .
C48 C 0.8502(11) 0.7213(9) 0.2491(7) 0.051(3) Uani 1 1 d . . . . .
H48 H 0.9395 0.7316 0.2725 0.061 Uiso 1 1 calc R U . . .
C49 C 0.7977(10) 0.7909(9) 0.2382(7) 0.047(3) Uani 1 1 d . . . . .
H49 H 0.8508 0.8502 0.2549 0.057 Uiso 1 1 calc R U . . .
C50 C 0.6692(9) 0.7763(7) 0.2035(6) 0.038(2) Uani 1 1 d . . . . .
H50 H 0.6343 0.8250 0.1955 0.046 Uiso 1 1 calc R U . . .
N1 N 0.3710(7) 0.5887(5) 0.2796(5) 0.0234(13) Uani 1 1 d . . . . .
N2 N 0.5036(6) 0.7614(5) 0.3686(4) 0.0214(12) Uani 1 1 d . . . . .
N3 N 0.4257(6) 0.8725(4) 0.2978(4) 0.0232(13) Uani 1 1 d . . . . .
Bi1 Bi 0.32858(2) 0.71893(2) 0.25854(2) 0.02325(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
C1 N1 1.353(11) . ?
C1 C2 1.389(13) . ?
C1 C14 1.475(11) . ?
C2 C3 1.419(12) . ?
C3 C4 1.413(11) . ?
C3 C23 1.485(12) . ?
C4 N1 1.362(10) . ?
C4 C5 1.437(11) . ?
C5 N2 1.352(10) . ?
C5 C6 1.401(11) . ?
C6 C7 1.382(12) . ?
C7 C8 1.384(12) . ?
C8 C9 1.413(11) . ?
C9 N2 1.367(10) . ?
C9 C10 1.440(11) . ?
C10 N3 1.377(10) . ?
C10 C11 1.399(11) . ?
C11 C12 1.406(11) . ?
C11 C38 1.487(11) . ?
C12 C13 1.395(12) . ?
C13 N3 1.355(10) . ?
C13 C29 1.486(11) . ?
C14 C19 1.398(13) . ?
C14 C15 1.405(12) . ?
C15 C16 1.407(13) . ?
C15 C20 1.504(15) . ?
C16 C17 1.375(16) . ?
C17 C18 1.404(15) . ?
C17 C21 1.519(14) . ?
C18 C19 1.374(13) . ?
C19 C22 1.522(14) . ?
C23 C28 1.366(13) . ?
C23 C24 1.421(14) . ?
C24 C25 1.376(16) . ?
C25 C26 1.410(16) . ?
C26 C27 1.344(16) . ?
C27 C28 1.403(15) . ?
C29 C34 1.399(13) . ?
C29 C30 1.413(13) . ?
C30 C31 1.394(14) . ?
C30 C35 1.529(16) . ?
C31 C32 1.362(17) . ?
C32 C33 1.392(16) . ?
C32 C36 1.527(13) . ?
C33 C34 1.390(12) . ?
C34 C37 1.523(13) . ?
C38 C43 1.405(11) . ?
C38 C39 1.401(12) . ?
C39 C40 1.436(13) . ?
C40 C41 1.330(16) . ?
C41 C42 1.446(13) . ?
C42 C43 1.373(13) . ?
C44 C45 1.496(12) . ?
C44 Bi1 2.281(8) . ?
C45 C46 1.361(15) . ?
C45 C50 1.395(13) . ?
C46 C47 1.385(16) . ?
C47 C48 1.400(19) . ?
C48 C49 1.368(18) . ?
C49 C50 1.372(15) . ?
N1 Bi1 2.329(6) . ?
N2 Bi1 2.303(6) . ?
N3 Bi1 2.321(6) . ?

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
N1 C1 C2 108.9(7) . . ?
N1 C1 C14 122.3(8) . . ?
C2 C1 C14 128.9(8) . . ?
C1 C2 C3 107.5(7) . . ?
C4 C3 C2 105.7(7) . . ?
C4 C3 C23 131.0(8) . . ?
C2 C3 C23 123.1(8) . . ?
N1 C4 C3 108.5(7) . . ?
N1 C4 C5 117.6(7) . . ?
C3 C4 C5 133.8(8) . . ?
N2 C5 C6 119.2(7) . . ?
N2 C5 C4 115.0(7) . . ?
C6 C5 C4 125.8(7) . . ?
C7 C6 C5 119.8(8) . . ?
C6 C7 C8 120.4(8) . . ?
C7 C8 C9 118.7(8) . . ?
N2 C9 C8 119.3(7) . . ?
N2 C9 C10 116.1(7) . . ?
C8 C9 C10 124.6(7) . . ?
N3 C10 C11 109.0(7) . . ?
N3 C10 C9 116.5(7) . . ?
C11 C10 C9 134.5(7) . . ?
C10 C11 C12 106.0(7) . . ?
C10 C11 C38 130.3(7) . . ?
C12 C11 C38 123.5(7) . . ?
C13 C12 C11 107.7(7) . . ?
N3 C13 C12 108.8(7) . . ?
N3 C13 C29 121.3(7) . . ?
C12 C13 C29 129.9(8) . . ?
C19 C14 C15 119.2(8) . . ?
C19 C14 C1 120.4(8) . . ?
C15 C14 C1 120.3(8) . . ?
C14 C15 C16 119.2(9) . . ?
C14 C15 C20 122.4(8) . . ?
C16 C15 C20 118.4(9) . . ?
C17 C16 C15 121.6(9) . . ?
C16 C17 C18 118.0(9) . . ?
C16 C17 C21 120.6(10) . . ?
C18 C17 C21 121.4(11) . . ?
C19 C18 C17 121.8(10) . . ?
C18 C19 C14 120.1(9) . . ?
C18 C19 C22 119.4(9) . . ?
C14 C19 C22 120.5(8) . . ?
C28 C23 C24 118.3(9) . . ?
C28 C23 C3 120.5(9) . . ?
C24 C23 C3 121.0(8) . . ?
C25 C24 C23 120.4(10) . . ?
C24 C25 C26 119.3(11) . . ?
C27 C26 C25 120.6(9) . . ?
C26 C27 C28 120.0(10) . . ?
C23 C28 C27 121.3(10) . . ?
C34 C29 C30 118.9(8) . . ?
C34 C29 C13 119.7(8) . . ?
C30 C29 C13 121.4(8) . . ?
C31 C30 C29 118.9(10) . . ?
C31 C30 C35 119.9(9) . . ?
C29 C30 C35 121.2(9) . . ?
C32 C31 C30 122.5(10) . . ?
C31 C32 C33 118.6(9) . . ?
C31 C32 C36 119.4(11) . . ?
C33 C32 C36 121.7(11) . . ?
C34 C33 C32 121.1(9) . . ?
C33 C34 C29 120.0(9) . . ?
C33 C34 C37 118.7(9) . . ?
C29 C34 C37 121.2(8) . . ?
C43 C38 C39 118.6(8) . . ?
C43 C38 C11 119.0(7) . . ?
C39 C38 C11 122.4(7) . . ?
C38 C39 C40 119.8(8) . . ?
C41 C40 C39 120.6(9) . . ?
C40 C41 C42 120.5(10) . . ?
C43 C42 C41 119.0(9) . . ?
C42 C43 C38 121.5(8) . . ?
C45 C44 Bi1 110.2(5) . . ?
C46 C45 C50 119.6(9) . . ?
C46 C45 C44 121.0(9) . . ?
C50 C45 C44 119.4(9) . . ?
C45 C46 C47 120.5(10) . . ?
C46 C47 C48 119.8(11) . . ?
C49 C48 C47 119.2(10) . . ?
C48 C49 C50 120.8(11) . . ?
C49 C50 C45 120.1(11) . . ?
C1 N1 C4 109.5(7) . . ?
C1 N1 Bi1 133.0(6) . . ?
C4 N1 Bi1 116.9(5) . . ?
C5 N2 C9 122.1(7) . . ?
C5 N2 Bi1 119.4(5) . . ?
C9 N2 Bi1 118.2(5) . . ?
C13 N3 C10 108.5(6) . . ?
C13 N3 Bi1 133.7(5) . . ?
C10 N3 Bi1 117.5(5) . . ?
C44 Bi1 N2 94.9(3) . . ?
C44 Bi1 N3 87.4(3) . . ?
N2 Bi1 N3 70.4(2) . . ?
C44 Bi1 N1 87.9(3) . . ?
N2 Bi1 N1 69.9(2) . . ?
N3 Bi1 N1 139.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.4(10) . . . . ?
C14 C1 C2 C3 -180.0(8) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C1 C2 C3 C23 -176.1(8) . . . . ?
C2 C3 C4 N1 0.2(9) . . . . ?
C23 C3 C4 N1 175.5(8) . . . . ?
C2 C3 C4 C5 -178.3(9) . . . . ?
C23 C3 C4 C5 -3.0(16) . . . . ?
N1 C4 C5 N2 -11.9(11) . . . . ?
C3 C4 C5 N2 166.4(9) . . . . ?
N1 C4 C5 C6 168.8(8) . . . . ?
C3 C4 C5 C6 -12.8(15) . . . . ?
N2 C5 C6 C7 1.5(13) . . . . ?
C4 C5 C6 C7 -179.3(8) . . . . ?
C5 C6 C7 C8 -6.5(14) . . . . ?
C6 C7 C8 C9 5.3(14) . . . . ?
C7 C8 C9 N2 0.9(12) . . . . ?
C7 C8 C9 C10 -177.9(8) . . . . ?
N2 C9 C10 N3 11.6(10) . . . . ?
C8 C9 C10 N3 -169.6(8) . . . . ?
N2 C9 C10 C11 -166.5(8) . . . . ?
C8 C9 C10 C11 12.4(14) . . . . ?
N3 C10 C11 C12 0.1(9) . . . . ?
C9 C10 C11 C12 178.3(9) . . . . ?
N3 C10 C11 C38 -174.5(8) . . . . ?
C9 C10 C11 C38 3.7(15) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C38 C11 C12 C13 174.6(8) . . . . ?
C11 C12 C13 N3 0.7(10) . . . . ?
C11 C12 C13 C29 178.6(8) . . . . ?
N1 C1 C14 C19 -64.6(11) . . . . ?
C2 C1 C14 C19 115.8(10) . . . . ?
N1 C1 C14 C15 112.5(9) . . . . ?
C2 C1 C14 C15 -67.1(12) . . . . ?
C19 C14 C15 C16 -0.2(13) . . . . ?
C1 C14 C15 C16 -177.3(8) . . . . ?
C19 C14 C15 C20 -177.9(10) . . . . ?
C1 C14 C15 C20 5.0(14) . . . . ?
C14 C15 C16 C17 1.0(15) . . . . ?
C20 C15 C16 C17 178.8(10) . . . . ?
C15 C16 C17 C18 -1.6(15) . . . . ?
C15 C16 C17 C21 179.3(10) . . . . ?
C16 C17 C18 C19 1.5(16) . . . . ?
C21 C17 C18 C19 -179.4(10) . . . . ?
C17 C18 C19 C14 -0.7(16) . . . . ?
C17 C18 C19 C22 -178.2(10) . . . . ?
C15 C14 C19 C18 0.1(14) . . . . ?
C1 C14 C19 C18 177.2(9) . . . . ?
C15 C14 C19 C22 177.5(9) . . . . ?
C1 C14 C19 C22 -5.3(13) . . . . ?
C4 C3 C23 C28 138.1(10) . . . . ?
C2 C3 C23 C28 -47.3(13) . . . . ?
C4 C3 C23 C24 -47.2(14) . . . . ?
C2 C3 C23 C24 127.4(10) . . . . ?
C28 C23 C24 C25 -1.1(16) . . . . ?
C3 C23 C24 C25 -175.8(11) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 -1.9(19) . . . . ?
C24 C23 C28 C27 0.3(15) . . . . ?
C3 C23 C28 C27 175.1(9) . . . . ?
C26 C27 C28 C23 1.1(18) . . . . ?
N3 C13 C29 C34 67.2(11) . . . . ?
C12 C13 C29 C34 -110.5(11) . . . . ?
N3 C13 C29 C30 -112.3(10) . . . . ?
C12 C13 C29 C30 70.1(13) . . . . ?
C34 C29 C30 C31 -0.6(14) . . . . ?
C13 C29 C30 C31 178.9(9) . . . . ?
C34 C29 C30 C35 179.5(10) . . . . ?
C13 C29 C30 C35 -1.1(15) . . . . ?
C29 C30 C31 C32 0.4(17) . . . . ?
C35 C30 C31 C32 -179.6(11) . . . . ?
C30 C31 C32 C33 -0.8(18) . . . . ?
C30 C31 C32 C36 -175.3(11) . . . . ?
C31 C32 C33 C34 1.3(17) . . . . ?
C36 C32 C33 C34 175.7(11) . . . . ?
C32 C33 C34 C29 -1.4(15) . . . . ?
C32 C33 C34 C37 176.3(10) . . . . ?
C30 C29 C34 C33 1.0(13) . . . . ?
C13 C29 C34 C33 -178.4(9) . . . . ?
C30 C29 C34 C37 -176.7(8) . . . . ?
C13 C29 C34 C37 3.9(13) . . . . ?
C10 C11 C38 C43 -137.6(9) . . . . ?
C12 C11 C38 C43 48.7(12) . . . . ?
C10 C11 C38 C39 45.7(13) . . . . ?
C12 C11 C38 C39 -128.1(9) . . . . ?
C43 C38 C39 C40 -1.9(13) . . . . ?
C11 C38 C39 C40 174.9(8) . . . . ?
C38 C39 C40 C41 3.0(14) . . . . ?
C39 C40 C41 C42 -2.3(16) . . . . ?
C40 C41 C42 C43 0.5(16) . . . . ?
C41 C42 C43 C38 0.6(14) . . . . ?
C39 C38 C43 C42 0.1(13) . . . . ?
C11 C38 C43 C42 -176.8(8) . . . . ?
Bi1 C44 C45 C46 90.5(9) . . . . ?
Bi1 C44 C45 C50 -88.7(9) . . . . ?
C50 C45 C46 C47 0.9(14) . . . . ?
C44 C45 C46 C47 -178.3(9) . . . . ?
C45 C46 C47 C48 -0.9(15) . . . . ?
C46 C47 C48 C49 0.9(16) . . . . ?
C47 C48 C49 C50 -0.9(16) . . . . ?
C48 C49 C50 C45 0.9(15) . . . . ?
C46 C45 C50 C49 -0.9(14) . . . . ?
C44 C45 C50 C49 178.4(8) . . . . ?
C2 C1 N1 C4 -0.3(9) . . . . ?
C14 C1 N1 C4 -179.9(7) . . . . ?
C2 C1 N1 Bi1 170.5(6) . . . . ?
C14 C1 N1 Bi1 -9.1(12) . . . . ?
C3 C4 N1 C1 0.1(9) . . . . ?
C5 C4 N1 C1 178.8(7) . . . . ?
C3 C4 N1 Bi1 -172.4(5) . . . . ?
C5 C4 N1 Bi1 6.3(9) . . . . ?
C6 C5 N2 C9 4.9(12) . . . . ?
C4 C5 N2 C9 -174.4(7) . . . . ?
C6 C5 N2 Bi1 -168.7(6) . . . . ?
C4 C5 N2 Bi1 12.0(9) . . . . ?
C8 C9 N2 C5 -6.1(11) . . . . ?
C10 C9 N2 C5 172.8(7) . . . . ?
C8 C9 N2 Bi1 167.6(6) . . . . ?
C10 C9 N2 Bi1 -13.5(9) . . . . ?
C12 C13 N3 C10 -0.6(9) . . . . ?
C29 C13 N3 C10 -178.7(8) . . . . ?
C12 C13 N3 Bi1 -173.2(6) . . . . ?
C29 C13 N3 Bi1 8.7(12) . . . . ?
C11 C10 N3 C13 0.4(9) . . . . ?
C9 C10 N3 C13 -178.2(7) . . . . ?
C11 C10 N3 Bi1 174.3(5) . . . . ?
C9 C10 N3 Bi1 -4.3(9) . . . . ?

_refine_diff_density_max         14.722
_refine_diff_density_min         -3.072
_refine_diff_density_rms         0.304

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.149 0.000 0.000 718 176 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 3.092
0 -1 1 3.238
0 0 1 2.942
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL 108ZRT17 in P-1
CELL   10.4648   15.9209   16.6460    114.20     94.54     97.36
SPGR P-1
# Solvent Accessible Volume =       717
# Electrons Found in S.A.V. =       175
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.530 0.646 0.015 !      15.31 eA-3
Q102 0.816 0.926 0.453 !      13.98 eA-3
C103 0.504 0.234 0.158 !       4.92 eA-3
C104 0.694 0.327 0.156 !       4.53 eA-3
C105 0.823 0.042 0.208 !       4.05 eA-3
Q106 0.320 0.768 0.233 !       3.96 eA-3
C107 0.765 0.203 0.182 !       3.96 eA-3
C108 0.255 0.233 0.295 !       3.23 eA-3
C109 0.437 0.169 0.189 !       3.18 eA-3
C110 0.950 0.183 0.247 !       3.12 eA-3
C111 0.642 0.266 0.190 !       3.10 eA-3
C112 0.314 0.142 0.146 !       3.07 eA-3
Q113 0.338 0.676 0.278 !       2.92 eA-3
C114 0.785 0.157 0.249 !       2.87 eA-3
C115 0.077 0.333 0.294 !       2.51 eA-3
C116 0.899 0.095 0.231 !       2.48 eA-3
C117 0.147 0.266 0.282 !       2.45 eA-3
C118 0.723 0.281 0.219 !       2.36 eA-3
C119 0.280 0.154 0.214 !       2.31 eA-3
C120 0.123 0.322 0.363 !       2.17 eA-3
C121 0.056 0.256 0.309 !       1.87 eA-3
C122 0.678 0.310 0.016 !       1.83 eA-3
Q123 0.382 0.721 0.221 !       1.38 eA-3
C124 0.243 0.218 0.236 !       1.35 eA-3
C125 0.741 0.137 0.209 !       1.28 eA-3
Q126 0.135 0.791 0.464 !       1.23 eA-3
Q127 1.011 0.831 0.220 !       1.22 eA-3
Q128 0.623 0.153 0.063 !       1.21 eA-3
Q129 0.560 0.324-0.002 !       1.21 eA-3
Q130 0.987 0.158 0.496 !       1.20 eA-3
Q131 0.471 0.905 0.019 !       1.17 eA-3
Q132 0.407 0.670 0.234 !       1.08 eA-3
Q133 0.607 0.233 0.063 !       1.04 eA-3
Q134 0.438 0.418 0.034 !       1.04 eA-3
Q135 0.782 0.924 0.390 !       1.03 eA-3
Q136 0.726 0.128 0.108 !       1.02 eA-3
C137 0.371 0.204 0.228 !       1.02 eA-3
Q138 0.443 0.343 0.032 !       1.01 eA-3
Q139 1.008 0.782 0.222 !       1.00 eA-3
Q140 0.234 0.748 0.299 !       0.99 eA-3
Q141 0.127 0.082 0.487 !       0.98 eA-3
Q142 0.620 0.529 0.027 !       0.97 eA-3
Q143 0.438 0.675 0.141 !       0.97 eA-3
Q144 0.338 0.514 0.476 !       0.95 eA-3
Q145 0.340 0.682 0.156 !       0.94 eA-3
Q146 0.962 0.875 0.475 !       0.91 eA-3
Q147 0.366 0.640 0.227 !       0.91 eA-3
Q148 0.577 0.507 0.467 !       0.89 eA-3
Q149 0.535 0.671 0.095 !       0.88 eA-3
Q150 0.159 0.266 0.469 !       0.88 eA-3
Q151 0.538 0.640 0.095 !       0.88 eA-3
Q152 0.830 0.450 0.232 !       0.88 eA-3
Q153 0.020 0.249 0.491 !       0.88 eA-3
Q154 0.583 0.593 0.042 !       0.87 eA-3
Q155 0.549 0.878 0.047 !       0.87 eA-3
Q156 0.852 0.857 0.471 !       0.87 eA-3
Q157 0.691 0.450 0.360 !       0.85 eA-3
Q158 0.507 0.215 0.002 !       0.84 eA-3
Q159 0.537 0.603 0.089 !       0.84 eA-3
Q160 0.811 0.873 0.396 !       0.84 eA-3
Q161 0.472 0.593 0.048 !       0.83 eA-3
Q162 0.659 0.908 0.124 !       0.83 eA-3
C163 0.158 0.234 0.378 !       0.83 eA-3
Q164 0.306 0.795 0.317 !       0.82 eA-3
Q165 0.626 0.592 0.264 !       0.81 eA-3
Q166 0.401 0.454 0.270 !       0.81 eA-3
Q167 0.355 0.412 0.187 !       0.80 eA-3
Q168 0.226 0.565 0.212 !       0.80 eA-3
C169 0.462 0.233 0.317 !       0.79 eA-3
Q170 0.310 0.158 0.506 !       0.79 eA-3
Q171 0.919 0.239 0.408 !       0.77 eA-3
Q172 0.727 0.701 0.455 !       0.77 eA-3
Q173 0.357 0.596 0.276 !       0.77 eA-3
Q174 0.778 0.990 0.434 !       0.77 eA-3
Q175 0.848 0.955 0.403 !       0.76 eA-3
Q176 0.654 0.638 0.418 !       0.76 eA-3
Q177 0.732 0.971 0.264 !       0.76 eA-3
Q178 0.744 0.778 0.422 !       0.75 eA-3
Q179 0.253 0.453 0.183 !       0.74 eA-3
Q180 0.214 0.039 0.471 !       0.74 eA-3
Q181 0.422 0.891 0.293 !       0.74 eA-3
Q182 0.450 0.488 0.240 !       0.73 eA-3
Q183 0.827 0.098 0.078 !       0.73 eA-3
Q184 0.533 0.515 0.217 !       0.73 eA-3
C185 0.990 0.282 0.405 !       0.72 eA-3
Q186 0.221 0.841 0.313 !       0.72 eA-3
Q187 0.578 0.670 0.178 !       0.71 eA-3
C188 0.289 0.063 0.095 !       0.71 eA-3
Q189 1.000 0.721 0.425 !       0.70 eA-3
Q190 0.474 0.891 0.082 !       0.69 eA-3
Q191 0.558 0.720 0.031 !       0.69 eA-3
Q192 0.806 0.048 0.441 !       0.69 eA-3
C193 0.651 0.407 0.095 !       0.69 eA-3
Q194 0.690 0.916 0.208 !       0.69 eA-3
Q195 0.221 0.457 0.139 !       0.69 eA-3
Q196 0.413 0.580 0.230 !       0.68 eA-3
Q197 0.375 0.387 0.064 !       0.68 eA-3
Q198 0.470 0.529 0.045 !       0.68 eA-3
Q199 0.885 0.923 0.171 !       0.68 eA-3
;

####################################################################### 
# 
# 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_022ZRT19
_database_code_depnum_ccdc_archive 'CCDC 2006549'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_022ZRT19            
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi3       1.46 eA-3  
RESPONSE: The largest Q peaks 1-7 are all near the heavy bismuth atoms 
in the structure.
They are not in locations which indicate electron density which has not
been assigned correctly to another atom.
For example: Q1 (1.95 eA-3) is at  0.6227  0.9063  0.7241 
which is 0.83 angstrom from Bi1.
;
_vrf_PLAT411_022ZRT19            
;
PROBLEM: Short Inter H...H Contact  H20M     ..H52      .       1.99 Ang.
RESPONSE: The is a short intermolecular contact between H20M which is
a methylene H atom on a restrained diethyl ether solvent molecule and H52 which
is a ligand backbone proton. 
It should be noted that the distances in the diethyl
molecule have been restrained using SADI commands. 
Also, short intermolecular contacts
have proven to be common in this system and 
are present in related crystal structures.
;
_vrf_PLAT342_022ZRT19            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03231 Ang.
RESPONSE: Low precision on the C-C bonds is noted. 
SADI restraints have only 
been utilised on the unbound diethyl ether solvent molecules. 
EADP constraints have been utilised
on the phenyl C atoms of the molecule containing Bi1 (C24-C29 and C34-39). 
Visual
inspection of all other thermal ellipsoids finds them to be reasonable in shape 
and not indicative of significant disorder. 
All refinement parameters are agreeable.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H110 Bi2 N6 O7'
_chemical_formula_sum            'C104 H110 Bi2 N6 O7'
_chemical_formula_weight         1973.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.0468(3)
_cell_length_b                   15.2097(3)
_cell_length_c                   24.2383(5)
_cell_angle_alpha                76.010(2)
_cell_angle_beta                 77.167(2)
_cell_angle_gamma                72.303(2)
_cell_volume                     4724.79(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    32913
_cell_measurement_theta_min      1.9020
_cell_measurement_theta_max      76.5270

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    7.670
_shelx_estimated_absorpt_T_min   0.091
_shelx_estimated_absorpt_T_max   0.486
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            86221
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             36580
_reflns_number_gt                31219
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     0.895
_reflns_Friedel_fraction_full    0.914


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1286P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.044(12)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         36580
_refine_ls_number_parameters     2133
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5312(13) 0.7243(12) 0.6961(8) 0.033(4) Uani 1 1 d . . . . .
C2 C 0.4705(14) 0.7313(13) 0.6572(9) 0.037(4) Uani 1 1 d . . . . .
H2 H 0.450326 0.681237 0.650228 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4433(12) 0.8264(12) 0.6293(9) 0.032(4) Uani 1 1 d . . . . .
C4 C 0.4863(13) 0.8727(12) 0.6546(9) 0.034(4) Uani 1 1 d . . . . .
C5 C 0.4767(13) 0.9737(12) 0.6509(8) 0.030(4) Uani 1 1 d . . . . .
C6 C 0.4189(13) 1.0474(13) 0.6161(8) 0.035(4) Uani 1 1 d . . . . .
H6 H 0.381621 1.035637 0.591617 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4166(14) 1.1398(13) 0.6177(9) 0.038(4) Uani 1 1 d . . . . .
H7 H 0.374794 1.190655 0.595206 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4723(13) 1.1583(11) 0.6503(8) 0.029(3) Uani 1 1 d . . . . .
H8 H 0.471036 1.221042 0.650415 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5347(12) 1.0784(11) 0.6854(8) 0.029(3) Uani 1 1 d . . . . .
C10 C 0.5899(13) 1.0907(12) 0.7255(9) 0.033(4) Uani 1 1 d . . . . .
C11 C 0.6263(14) 1.1646(13) 0.7268(8) 0.036(4) Uani 1 1 d . . . . .
C12 C 0.6712(14) 1.1373(11) 0.7769(9) 0.036(4) Uani 1 1 d . . . . .
H12 H 0.704393 1.172422 0.790012 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6579(13) 1.0493(12) 0.8036(8) 0.032(4) Uani 1 1 d . . . . .
C14 C 0.5810(13) 0.6386(12) 0.7334(7) 0.031(4) Uani 1 1 d . . . . .
C15 C 0.5254(13) 0.6031(13) 0.7863(9) 0.034(4) Uani 1 1 d . . . . .
C16 C 0.5721(15) 0.5171(14) 0.8176(8) 0.039(4) Uani 1 1 d . . . . .
H16 H 0.535201 0.492342 0.852728 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6677(16) 0.4667(15) 0.8006(10) 0.040(5) Uani 1 1 d . . . . .
C18 C 0.7226(15) 0.5031(12) 0.7503(8) 0.037(4) Uani 1 1 d . . . . .
H18 H 0.790594 0.470106 0.738479 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6782(14) 0.5893(12) 0.7161(9) 0.035(4) Uani 1 1 d . . . . .
C20 C 0.4191(15) 0.6559(14) 0.8076(11) 0.054(6) Uani 1 1 d . . . . .
H20A H 0.409794 0.650077 0.849529 0.081 Uiso 1 1 calc R U . . .
H20B H 0.370668 0.629700 0.797895 0.081 Uiso 1 1 calc R U . . .
H20C H 0.407841 0.722381 0.789359 0.081 Uiso 1 1 calc R U . . .
C21 C 0.7148(17) 0.3741(16) 0.8369(11) 0.050(5) Uani 1 1 d . . . . .
H21A H 0.729280 0.385802 0.871870 0.075 Uiso 1 1 calc R U . . .
H21B H 0.777878 0.342222 0.814896 0.075 Uiso 1 1 calc R U . . .
H21C H 0.667659 0.334472 0.847660 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7403(15) 0.6205(17) 0.6593(10) 0.052(5) Uani 1 1 d . . . . .
H22A H 0.705038 0.624737 0.627658 0.079 Uiso 1 1 calc R U . . .
H22B H 0.806560 0.574791 0.654827 0.079 Uiso 1 1 calc R U . . .
H22C H 0.749415 0.682196 0.658421 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3834(13) 0.8594(13) 0.5812(9) 0.035(4) Uani 1 1 d . . . . .
C24 C 0.2925(17) 0.8312(16) 0.5887(11) 0.0540(17) Uani 1 1 d . . . . .
H24 H 0.270811 0.793193 0.623677 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2366(17) 0.8601(15) 0.5444(11) 0.0540(17) Uani 1 1 d . . . . .
H25 H 0.176028 0.841359 0.549747 0.065 Uiso 1 1 calc R U . . .
C26 C 0.2655(17) 0.9160(15) 0.4916(11) 0.0540(17) Uani 1 1 d . . . . .
H26 H 0.224880 0.935861 0.462042 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3554(16) 0.9414(16) 0.4841(11) 0.0540(17) Uani 1 1 d . . . . .
H27 H 0.377913 0.978036 0.448752 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4126(17) 0.9126(16) 0.5291(11) 0.0540(17) Uani 1 1 d . . . . .
H28 H 0.473794 0.930450 0.523377 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6878(16) 0.9960(13) 0.8608(9) 0.038(4) Uani 1 1 d . . . . .
C30 C 0.6325(17) 1.0325(16) 0.9111(10) 0.051(5) Uani 1 1 d . . . . .
C31 C 0.6646(17) 0.9900(17) 0.9624(10) 0.057(5) Uani 1 1 d . . . . .
H31 H 0.630162 1.016034 0.995635 0.069 Uiso 1 1 calc R U . . .
C32 C 0.748(2) 0.908(2) 0.9687(11) 0.069(7) Uani 1 1 d . . . . .
C33 C 0.7991(19) 0.8744(16) 0.9188(11) 0.055(6) Uani 1 1 d . . . . .
H33 H 0.854656 0.819981 0.921311 0.066 Uiso 1 1 calc R U . . .
C34 C 0.7710(17) 0.9190(16) 0.8646(11) 0.049(5) Uani 1 1 d . . . . .
C35 C 0.5458(18) 1.1218(16) 0.9073(11) 0.061(5) Uani 1 1 d . . . . .
H35A H 0.500785 1.122210 0.944469 0.092 Uiso 1 1 calc R U . . .
H35B H 0.507678 1.123869 0.877444 0.092 Uiso 1 1 calc R U . . .
H35C H 0.573177 1.176675 0.897418 0.092 Uiso 1 1 calc R U . . .
C36 C 0.778(2) 0.867(3) 1.0272(12) 0.090(10) Uani 1 1 d . . . . .
H36A H 0.831524 0.808106 1.025370 0.135 Uiso 1 1 calc R U . . .
H36B H 0.719267 0.854175 1.054975 0.135 Uiso 1 1 calc R U . . .
H36C H 0.803237 0.911480 1.039296 0.135 Uiso 1 1 calc R U . . .
C37 C 0.8317(17) 0.8801(15) 0.8120(11) 0.049(5) Uani 1 1 d . . . . .
H37A H 0.901413 0.884477 0.806909 0.073 Uiso 1 1 calc R U . . .
H37B H 0.801323 0.916454 0.778007 0.073 Uiso 1 1 calc R U . . .
H37C H 0.831751 0.814227 0.817083 0.073 Uiso 1 1 calc R U . . .
C38 C 0.6347(15) 1.2512(14) 0.6831(11) 0.044(5) Uani 1 1 d . . . . .
C39 C 0.6090(16) 1.3368(15) 0.7000(11) 0.0540(17) Uani 1 1 d . . . . .
H39 H 0.582427 1.342940 0.738923 0.065 Uiso 1 1 calc R U . . .
C40 C 0.6239(14) 1.4156(13) 0.6569(10) 0.0540(17) Uani 1 1 d . . . . .
H40 H 0.604638 1.475672 0.667288 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6641(14) 1.4083(13) 0.6018(9) 0.0540(17) Uani 1 1 d . . . . .
H41 H 0.674056 1.462171 0.574181 0.065 Uiso 1 1 calc R U . . .
C42 C 0.6904(14) 1.3232(13) 0.5863(10) 0.0540(17) Uani 1 1 d . . . . .
H42 H 0.720221 1.316706 0.547791 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6737(15) 1.2465(15) 0.6264(11) 0.0540(17) Uani 1 1 d . . . . .
H43 H 0.689622 1.187924 0.614471 0.065 Uiso 1 1 calc R U . . .
C44 C 0.4305(14) 0.8664(14) 0.8582(9) 0.048(4) Uani 1 1 d . . . . .
H44 H 0.370766 0.840014 0.865388 0.058 Uiso 1 1 calc R U . . .
C45 C 0.4028(17) 0.9468(15) 0.8881(9) 0.068(5) Uani 1 1 d . . . . .
H45A H 0.461468 0.972032 0.882505 0.102 Uiso 1 1 calc R U . . .
H45B H 0.381803 0.925938 0.929363 0.102 Uiso 1 1 calc R U . . .
H45C H 0.346932 0.995904 0.872245 0.102 Uiso 1 1 calc R U . . .
C46 C 0.5193(18) 0.7892(16) 0.8850(10) 0.046(5) Uani 1 1 d . . . . .
C47 C 0.5598(14) 0.6748(14) 0.9718(9) 0.041(4) Uani 1 1 d . . . . .
C48 C 0.595(2) 0.5865(16) 0.9435(11) 0.057(6) Uani 1 1 d . . . . .
H48A H 0.535328 0.571592 0.937141 0.085 Uiso 1 1 calc R U . . .
H48B H 0.632397 0.533272 0.968977 0.085 Uiso 1 1 calc R U . . .
H48C H 0.638392 0.599034 0.906531 0.085 Uiso 1 1 calc R U . . .
C49 C 0.496(2) 0.6558(19) 1.0317(10) 0.062(6) Uani 1 1 d . . . . .
H49A H 0.483201 0.708830 1.051016 0.092 Uiso 1 1 calc R U . . .
H49B H 0.532607 0.598304 1.054725 0.092 Uiso 1 1 calc R U . . .
H49C H 0.431289 0.648211 1.027352 0.092 Uiso 1 1 calc R U . . .
C50 C 0.6495(18) 0.7059(18) 0.9773(11) 0.056(5) Uani 1 1 d . . . . .
H50A H 0.693722 0.711947 0.939845 0.084 Uiso 1 1 calc R U . . .
H50B H 0.687468 0.659126 1.005692 0.084 Uiso 1 1 calc R U . . .
H50C H 0.625430 0.766653 0.989741 0.084 Uiso 1 1 calc R U . . .
N1 N 0.5389(11) 0.8122(10) 0.6936(7) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.5294(10) 0.9918(9) 0.6850(6) 0.029(3) Uani 1 1 d . . . . .
N3 N 0.6108(11) 1.0181(11) 0.7716(7) 0.037(3) Uani 1 1 d . . . . .
O1 O 0.4587(9) 0.8898(10) 0.8008(6) 0.038(3) Uani 1 1 d . . . . .
O2 O 0.6060(10) 0.7653(10) 0.8584(6) 0.047(3) Uani 1 1 d . . . . .
O3 O 0.4895(11) 0.7504(10) 0.9382(7) 0.046(3) Uani 1 1 d . . . . .
Bi1 Bi 0.60286(3) 0.87261(3) 0.75398(2) 0.02847(17) Uani 1 1 d . . . . .
C51 C 0.9693(14) 0.7714(13) 0.1678(9) 0.038(4) Uani 1 1 d . . . . .
C52 C 1.0149(15) 0.7712(15) 0.1123(10) 0.043(5) Uani 1 1 d . . . . .
H52 H 1.018809 0.824985 0.083164 0.051 Uiso 1 1 calc R U . . .
C53 C 1.0556(15) 0.6766(15) 0.1056(9) 0.040(4) Uani 1 1 d . . . . .
C54 C 1.0345(14) 0.6227(15) 0.1602(10) 0.038(4) Uani 1 1 d . . . . .
C55 C 1.0643(14) 0.5242(14) 0.1828(8) 0.038(4) Uani 1 1 d . . . . .
C56 C 1.1368(15) 0.4587(14) 0.1548(8) 0.042(4) Uani 1 1 d . . . . .
H56 H 1.168194 0.476669 0.116393 0.051 Uiso 1 1 calc R U . . .
C57 C 1.1636(15) 0.3661(15) 0.1833(11) 0.049(5) Uani 1 1 d . . . . .
H57 H 1.214600 0.321267 0.164190 0.058 Uiso 1 1 calc R U . . .
C58 C 1.1182(15) 0.3374(14) 0.2386(10) 0.044(5) Uani 1 1 d . . . . .
H58 H 1.135635 0.273508 0.257393 0.053 Uiso 1 1 calc R U . . .
C59 C 1.0453(15) 0.4060(13) 0.2661(9) 0.040(4) Uani 1 1 d . . . . .
C60 C 0.9924(15) 0.3866(13) 0.3223(10) 0.038(4) Uani 1 1 d . . . . .
C61 C 0.9875(13) 0.3039(13) 0.3640(9) 0.036(4) Uani 1 1 d . . . . .
C62 C 0.9104(14) 0.3339(14) 0.4085(9) 0.044(4) Uani 1 1 d . . . . .
H62 H 0.889485 0.294397 0.442974 0.052 Uiso 1 1 calc R U . . .
C63 C 0.8695(14) 0.4292(13) 0.3945(9) 0.037(4) Uani 1 1 d . . . . .
C64 C 0.9167(12) 0.8567(12) 0.1962(9) 0.035(4) Uani 1 1 d . . . . .
C65 C 0.9756(16) 0.9119(14) 0.2006(11) 0.047(5) Uani 1 1 d . . . . .
C66 C 0.9284(18) 0.9932(17) 0.2230(12) 0.049(6) Uani 1 1 d . . . . .
H66 H 0.967726 1.031574 0.227099 0.059 Uiso 1 1 calc R U . . .
C67 C 0.8205(16) 1.0196(16) 0.2400(10) 0.043(5) Uani 1 1 d . . . . .
C68 C 0.7651(15) 0.9659(16) 0.2339(10) 0.048(5) Uani 1 1 d . . . . .
H68 H 0.693592 0.983962 0.244577 0.057 Uiso 1 1 calc R U . . .
C69 C 0.8122(17) 0.8822(16) 0.2116(11) 0.049(5) Uani 1 1 d . . . . .
C70 C 1.0863(15) 0.8915(17) 0.1838(14) 0.065(7) Uani 1 1 d . . . . .
H70A H 1.112557 0.829509 0.172872 0.097 Uiso 1 1 calc R U . . .
H70B H 1.116958 0.892032 0.216241 0.097 Uiso 1 1 calc R U . . .
H70C H 1.103220 0.939391 0.150942 0.097 Uiso 1 1 calc R U . . .
C71 C 0.770(2) 1.1088(18) 0.2626(11) 0.064(6) Uani 1 1 d . . . . .
H71A H 0.712895 1.144978 0.242360 0.097 Uiso 1 1 calc R U . . .
H71B H 0.818709 1.146036 0.256213 0.097 Uiso 1 1 calc R U . . .
H71C H 0.745117 1.093791 0.303914 0.097 Uiso 1 1 calc R U . . .
C72 C 0.7466(15) 0.8251(15) 0.2045(10) 0.048(5) Uani 1 1 d . . . . .
H72A H 0.782362 0.787164 0.174953 0.072 Uiso 1 1 calc R U . . .
H72B H 0.683340 0.867289 0.192651 0.072 Uiso 1 1 calc R U . . .
H72C H 0.731251 0.783598 0.241126 0.072 Uiso 1 1 calc R U . . .
C73 C 1.1143(16) 0.6437(15) 0.0507(9) 0.043(5) Uani 1 1 d . . . . .
C74 C 1.1934(16) 0.6808(16) 0.0207(8) 0.046(5) Uani 1 1 d . . . . .
H74 H 1.210858 0.725722 0.034965 0.055 Uiso 1 1 calc R U . . .
C75 C 1.2478(19) 0.6527(18) -0.0306(10) 0.055(6) Uani 1 1 d . . . . .
H75 H 1.304492 0.675639 -0.050276 0.066 Uiso 1 1 calc R U . . .
C76 C 1.2179(19) 0.591(2) -0.0522(11) 0.059(6) Uani 1 1 d . . . . .
H76 H 1.254066 0.571550 -0.087213 0.070 Uiso 1 1 calc R U . . .
C77 C 1.139(2) 0.559(2) -0.0244(12) 0.069(7) Uani 1 1 d . . . . .
H77 H 1.119032 0.516849 -0.040292 0.083 Uiso 1 1 calc R U . . .
C78 C 1.0832(18) 0.5844(19) 0.0279(11) 0.058(6) Uani 1 1 d . . . . .
H78 H 1.026113 0.561707 0.046794 0.070 Uiso 1 1 calc R U . . .
C79 C 0.7832(12) 0.4937(12) 0.4245(8) 0.032(3) Uani 1 1 d . . . . .
C80 C 0.7977(13) 0.5396(14) 0.4646(8) 0.038(4) Uani 1 1 d . . . . .
C81 C 0.7142(15) 0.6022(14) 0.4912(9) 0.043(4) Uani 1 1 d . . . . .
H81 H 0.723977 0.634555 0.517557 0.052 Uiso 1 1 calc R U . . .
C82 C 0.6169(17) 0.6175(14) 0.4791(9) 0.048(5) Uani 1 1 d . . . . .
C83 C 0.6045(15) 0.5706(15) 0.4396(11) 0.051(5) Uani 1 1 d . . . . .
H83 H 0.538970 0.581360 0.430565 0.061 Uiso 1 1 calc R U . . .
C84 C 0.6874(16) 0.5073(16) 0.4127(11) 0.047(5) Uani 1 1 d . . . . .
C85 C 0.900(2) 0.524(2) 0.4811(13) 0.076(8) Uani 1 1 d . . . . .
H85A H 0.900409 0.578394 0.496030 0.114 Uiso 1 1 calc R U . . .
H85B H 0.952513 0.516628 0.447080 0.114 Uiso 1 1 calc R U . . .
H85C H 0.913505 0.467382 0.510803 0.114 Uiso 1 1 calc R U . . .
C86 C 0.522(2) 0.6808(18) 0.5087(12) 0.064(7) Uani 1 1 d . . . . .
H86A H 0.478920 0.718499 0.480171 0.096 Uiso 1 1 calc R U . . .
H86B H 0.542216 0.722594 0.526418 0.096 Uiso 1 1 calc R U . . .
H86C H 0.484943 0.641899 0.538516 0.096 Uiso 1 1 calc R U . . .
C87 C 0.6695(17) 0.4567(18) 0.3716(13) 0.063(6) Uani 1 1 d . . . . .
H87A H 0.688414 0.487807 0.331945 0.094 Uiso 1 1 calc R U . . .
H87B H 0.597785 0.457874 0.378331 0.094 Uiso 1 1 calc R U . . .
H87C H 0.710765 0.391440 0.377582 0.094 Uiso 1 1 calc R U . . .
C88 C 1.0499(14) 0.2075(12) 0.3587(8) 0.035(4) Uani 1 1 d . . . . .
C89 C 1.1477(14) 0.1722(13) 0.3708(9) 0.039(4) Uani 1 1 d . . . . .
H89 H 1.176176 0.210984 0.384001 0.046 Uiso 1 1 calc R U . . .
C90 C 1.2059(17) 0.0824(17) 0.3643(11) 0.053(6) Uani 1 1 d . . . . .
H90 H 1.272243 0.059319 0.373819 0.064 Uiso 1 1 calc R U . . .
C91 C 1.1655(19) 0.0286(17) 0.3441(11) 0.053(6) Uani 1 1 d . . . . .
H91 H 1.206740 -0.030912 0.336464 0.064 Uiso 1 1 calc R U . . .
C92 C 1.069(2) 0.0560(16) 0.3343(11) 0.056(6) Uani 1 1 d . . . . .
H92 H 1.041685 0.014969 0.322230 0.067 Uiso 1 1 calc R U . . .
C93 C 1.0095(17) 0.1449(16) 0.3420(11) 0.050(5) Uani 1 1 d . . . . .
H93 H 0.940972 0.163995 0.336119 0.060 Uiso 1 1 calc R U . . .
C94 C 1.0524(17) 0.6803(18) 0.3309(13) 0.073(9) Uani 1 1 d . . . . .
H94 H 1.061214 0.721293 0.292102 0.087 Uiso 1 1 calc R U . . .
C95 C 1.1428(15) 0.661(2) 0.3525(15) 0.108(11) Uani 1 1 d . . . . .
H95A H 1.136257 0.624369 0.391790 0.162 Uiso 1 1 calc R U . . .
H95B H 1.156840 0.720061 0.352932 0.162 Uiso 1 1 calc R U . . .
H95C H 1.198599 0.624813 0.327901 0.162 Uiso 1 1 calc R U . . .
C96 C 0.9568(16) 0.7341(16) 0.3658(11) 0.052(6) Uani 1 1 d . . . . .
C97 C 0.9028(16) 0.8458(17) 0.4320(11) 0.047(5) Uani 1 1 d . . . . .
C98 C 0.850(2) 0.9280(19) 0.3908(11) 0.063(6) Uani 1 1 d . . . . .
H98A H 0.900246 0.955396 0.363008 0.095 Uiso 1 1 calc R U . . .
H98B H 0.804007 0.975499 0.412401 0.095 Uiso 1 1 calc R U . . .
H98C H 0.810944 0.906554 0.370308 0.095 Uiso 1 1 calc R U . . .
C99 C 0.9651(18) 0.8796(18) 0.4635(12) 0.059(6) Uani 1 1 d . . . . .
H99A H 1.003552 0.825610 0.488200 0.088 Uiso 1 1 calc R U . . .
H99B H 0.919426 0.924135 0.487168 0.088 Uiso 1 1 calc R U . . .
H99C H 1.012093 0.910576 0.435129 0.088 Uiso 1 1 calc R U . . .
C100 C 0.830(2) 0.7962(17) 0.4751(11) 0.060(6) Uani 1 1 d . . . . .
H10A H 0.792372 0.774056 0.454376 0.090 Uiso 1 1 calc R U . . .
H10B H 0.783117 0.840141 0.498684 0.090 Uiso 1 1 calc R U . . .
H10C H 0.868818 0.742560 0.499949 0.090 Uiso 1 1 calc R U . . .
N4 N 0.9792(11) 0.6837(11) 0.1979(7) 0.037(3) Uani 1 1 d . . . . .
N5 N 1.0200(12) 0.4972(10) 0.2382(6) 0.034(3) Uani 1 1 d . . . . .
N6 N 0.9201(11) 0.4621(11) 0.3431(7) 0.036(3) Uani 1 1 d . . . . .
O4 O 1.0372(12) 0.5984(12) 0.3218(8) 0.055(4) Uani 1 1 d . . . . .
O5 O 0.8745(11) 0.7349(12) 0.3616(8) 0.055(4) Uani 1 1 d . . . . .
O6 O 0.9802(12) 0.7816(12) 0.3986(8) 0.058(4) Uani 1 1 d . . . . .
Bi2 Bi 0.90882(4) 0.60939(4) 0.28836(2) 0.03509(19) Uani 1 1 d . . . . .
C101 C 0.1400(14) 0.5697(13) 0.6066(9) 0.037(4) Uani 1 1 d . . . . .
C102 C 0.1016(14) 0.6670(14) 0.5928(9) 0.040(4) Uani 1 1 d . . . . .
H102 H 0.124020 0.707689 0.559347 0.048 Uiso 1 1 calc R U . . .
C103 C 0.0225(13) 0.6935(13) 0.6386(9) 0.038(4) Uani 1 1 d . . . . .
C104 C 0.0155(14) 0.6117(14) 0.6758(8) 0.037(4) Uani 1 1 d . . . . .
C105 C -0.0440(12) 0.5919(13) 0.7334(8) 0.035(4) Uani 1 1 d . . . . .
C106 C -0.1194(15) 0.6604(13) 0.7605(9) 0.042(4) Uani 1 1 d . . . . .
H106 H -0.137711 0.723799 0.741018 0.050 Uiso 1 1 calc R U . . .
C107 C -0.1664(17) 0.6337(14) 0.8161(9) 0.049(5) Uani 1 1 d . . . . .
H107 H -0.216872 0.679597 0.834627 0.058 Uiso 1 1 calc R U . . .
C108 C -0.1416(16) 0.5420(14) 0.8451(10) 0.047(5) Uani 1 1 d . . . . .
H108 H -0.173864 0.523704 0.883171 0.056 Uiso 1 1 calc R U . . .
C109 C -0.0652(14) 0.4759(13) 0.8153(9) 0.040(4) Uani 1 1 d . . . . .
C110 C -0.0331(16) 0.3768(14) 0.8413(10) 0.038(4) Uani 1 1 d . . . . .
C111 C -0.0577(15) 0.3257(14) 0.8968(9) 0.039(4) Uani 1 1 d . . . . .
C112 C -0.0136(17) 0.2316(15) 0.8917(9) 0.042(5) Uani 1 1 d . . . . .
H112 H -0.015766 0.179268 0.922192 0.051 Uiso 1 1 calc R U . . .
C113 C 0.0346(14) 0.2260(14) 0.8344(9) 0.039(4) Uani 1 1 d . . . . .
C114 C 0.2327(14) 0.5058(13) 0.5782(9) 0.040(4) Uani 1 1 d . . . . .
C115 C 0.2255(15) 0.4586(15) 0.5364(10) 0.043(4) Uani 1 1 d . . . . .
C116 C 0.3097(15) 0.4009(14) 0.5123(9) 0.043(4) Uani 1 1 d . . . . .
H116 H 0.303788 0.369248 0.484378 0.051 Uiso 1 1 calc R U . . .
C117 C 0.4010(15) 0.3862(15) 0.5259(9) 0.043(4) Uani 1 1 d . . . . .
C118 C 0.4101(15) 0.4314(16) 0.5676(11) 0.050(5) Uani 1 1 d . . . . .
H118 H 0.474612 0.421429 0.577700 0.060 Uiso 1 1 calc R U . . .
C119 C 0.3265(15) 0.4903(15) 0.5941(10) 0.045(5) Uani 1 1 d . . . . .
C120 C 0.1215(17) 0.4786(17) 0.5202(11) 0.060(6) Uani 1 1 d . . . . .
H12A H 0.128116 0.454246 0.485218 0.090 Uiso 1 1 calc R U . . .
H12B H 0.090663 0.546519 0.513242 0.090 Uiso 1 1 calc R U . . .
H12C H 0.078579 0.447810 0.551752 0.090 Uiso 1 1 calc R U . . .
C121 C 0.494(2) 0.322(2) 0.4970(13) 0.071(7) Uani 1 1 d . . . . .
H12D H 0.512084 0.261197 0.523115 0.106 Uiso 1 1 calc R U . . .
H12E H 0.551006 0.350657 0.487964 0.106 Uiso 1 1 calc R U . . .
H12F H 0.480290 0.312194 0.461441 0.106 Uiso 1 1 calc R U . . .
C122 C 0.338(2) 0.539(2) 0.6396(15) 0.086(10) Uani 1 1 d . . . . .
H12G H 0.320248 0.606794 0.625953 0.129 Uiso 1 1 calc R U . . .
H12H H 0.408111 0.516920 0.646642 0.129 Uiso 1 1 calc R U . . .
H12I H 0.292673 0.523204 0.675445 0.129 Uiso 1 1 calc R U . . .
C123 C -0.0383(14) 0.7912(15) 0.6409(9) 0.041(4) Uani 1 1 d . . . . .
C124 C -0.1365(16) 0.8212(16) 0.6281(11) 0.055(6) Uani 1 1 d . . . . .
H124 H -0.163561 0.781859 0.614395 0.065 Uiso 1 1 calc R U . . .
C125 C -0.1950(17) 0.9136(17) 0.6365(11) 0.055(6) Uani 1 1 d . . . . .
H125 H -0.262569 0.934431 0.628918 0.066 Uiso 1 1 calc R U . . .
C126 C -0.159(2) 0.9724(17) 0.6546(13) 0.065(7) Uani 1 1 d . . . . .
H126 H -0.198802 1.034276 0.657816 0.078 Uiso 1 1 calc R U . . .
C127 C -0.062(2) 0.9401(15) 0.6684(12) 0.062(7) Uani 1 1 d . . . . .
H127 H -0.035813 0.979469 0.682636 0.075 Uiso 1 1 calc R U . . .
C128 C -0.0022(16) 0.8500(15) 0.6614(10) 0.047(5) Uani 1 1 d . . . . .
H128 H 0.064176 0.829012 0.670916 0.057 Uiso 1 1 calc R U . . .
C129 C 0.0847(14) 0.1440(14) 0.8094(8) 0.039(4) Uani 1 1 d . . . . .
C130 C 0.0303(14) 0.0816(15) 0.8053(10) 0.043(5) Uani 1 1 d . . . . .
C131 C 0.0811(17) 0.0001(16) 0.7820(11) 0.044(5) Uani 1 1 d . . . . .
H131 H 0.043483 -0.041044 0.779951 0.053 Uiso 1 1 calc R U . . .
C132 C 0.1811(17) -0.0211(15) 0.7625(11) 0.046(5) Uani 1 1 d . . . . .
C133 C 0.2370(16) 0.0423(16) 0.7653(10) 0.046(5) Uani 1 1 d . . . . .
H133 H 0.307521 0.029363 0.750926 0.056 Uiso 1 1 calc R U . . .
C134 C 0.1895(14) 0.1211(14) 0.7885(9) 0.037(4) Uani 1 1 d . . . . .
C135 C -0.0852(17) 0.1008(16) 0.8294(13) 0.060(6) Uani 1 1 d . . . . .
H13A H -0.094844 0.078790 0.871249 0.090 Uiso 1 1 calc R U . . .
H13B H -0.116047 0.067425 0.811484 0.090 Uiso 1 1 calc R U . . .
H13C H -0.117225 0.168454 0.820729 0.090 Uiso 1 1 calc R U . . .
C136 C 0.2352(19) -0.1111(18) 0.7388(14) 0.070(8) Uani 1 1 d . . . . .
H13D H 0.209540 -0.163200 0.763161 0.106 Uiso 1 1 calc R U . . .
H13E H 0.308160 -0.125211 0.738631 0.106 Uiso 1 1 calc R U . . .
H13F H 0.222678 -0.102509 0.699410 0.106 Uiso 1 1 calc R U . . .
C137 C 0.2538(17) 0.1841(18) 0.7928(13) 0.065(7) Uani 1 1 d . . . . .
H13G H 0.325651 0.149951 0.787184 0.097 Uiso 1 1 calc R U . . .
H13H H 0.234699 0.201625 0.830847 0.097 Uiso 1 1 calc R U . . .
H13I H 0.242213 0.240979 0.762974 0.097 Uiso 1 1 calc R U . . .
C138 C -0.1100(14) 0.3575(15) 0.9505(9) 0.042(4) Uani 1 1 d . . . . .
C139 C -0.1914(16) 0.3233(14) 0.9827(10) 0.045(5) Uani 1 1 d . . . . .
H139 H -0.211569 0.279239 0.969022 0.054 Uiso 1 1 calc R U . . .
C140 C -0.2431(17) 0.3511(17) 1.0331(10) 0.051(5) Uani 1 1 d . . . . .
H140 H -0.296255 0.324234 1.054343 0.061 Uiso 1 1 calc R U . . .
C141 C -0.219(2) 0.419(2) 1.0541(12) 0.066(7) Uani 1 1 d . . . . .
H141 H -0.255097 0.439018 1.088780 0.080 Uiso 1 1 calc R U . . .
C142 C -0.138(2) 0.456(2) 1.0216(12) 0.063(6) Uani 1 1 d . . . . .
H142 H -0.118813 0.500685 1.034729 0.076 Uiso 1 1 calc R U . . .
C143 C -0.087(2) 0.4261(19) 0.9707(10) 0.057(5) Uani 1 1 d . . . . .
H143 H -0.035201 0.453665 0.948612 0.069 Uiso 1 1 calc R U . . .
C144 C -0.0600(15) 0.3383(16) 0.6524(10) 0.048(5) Uani 1 1 d . . . . .
H144 H -0.102969 0.372464 0.621992 0.058 Uiso 1 1 calc R U . . .
C145 C -0.1134(12) 0.2715(12) 0.6951(8) 0.049(4) Uani 1 1 d . . . . .
H14A H -0.070245 0.234393 0.723872 0.074 Uiso 1 1 calc R U . . .
H14B H -0.127286 0.229375 0.674888 0.074 Uiso 1 1 calc R U . . .
H14C H -0.177297 0.307353 0.714398 0.074 Uiso 1 1 calc R U . . .
C146 C 0.0389(18) 0.2813(16) 0.6244(11) 0.051(5) Uani 1 1 d . . . . .
C147 C 0.1034(16) 0.1597(18) 0.5621(11) 0.052(5) Uani 1 1 d . . . . .
C148 C 0.1485(17) 0.0840(17) 0.6101(12) 0.058(6) Uani 1 1 d . . . . .
H14D H 0.190361 0.107936 0.627196 0.087 Uiso 1 1 calc R U . . .
H14E H 0.190456 0.028511 0.594268 0.087 Uiso 1 1 calc R U . . .
H14F H 0.093871 0.066811 0.639753 0.087 Uiso 1 1 calc R U . . .
C149 C 0.179(2) 0.203(2) 0.5198(14) 0.075(8) Uani 1 1 d . . . . .
H14G H 0.144038 0.256707 0.493308 0.112 Uiso 1 1 calc R U . . .
H14H H 0.225917 0.156678 0.497896 0.112 Uiso 1 1 calc R U . . .
H14I H 0.217456 0.225283 0.540511 0.112 Uiso 1 1 calc R U . . .
C150 C 0.0414(18) 0.1254(18) 0.5328(12) 0.058(6) Uani 1 1 d . . . . .
H15A H -0.008815 0.099525 0.561801 0.087 Uiso 1 1 calc R U . . .
H15B H 0.085967 0.076393 0.511979 0.087 Uiso 1 1 calc R U . . .
H15C H 0.006724 0.177855 0.505659 0.087 Uiso 1 1 calc R U . . .
N7 N 0.0888(12) 0.5360(11) 0.6590(7) 0.036(3) Uani 1 1 d . . . . .
N8 N -0.0204(11) 0.5023(11) 0.7616(8) 0.041(4) Uani 1 1 d . . . . .
N9 N 0.0207(12) 0.3167(11) 0.8041(8) 0.039(4) Uani 1 1 d . . . . .
O7 O -0.0421(10) 0.4052(10) 0.6775(7) 0.044(3) Uani 1 1 d . . . . .
O8 O 0.1213(10) 0.2766(11) 0.6347(7) 0.050(4) Uani 1 1 d . . . . .
O9 O 0.0223(11) 0.2351(11) 0.5885(7) 0.052(3) Uani 1 1 d . . . . .
Bi3 Bi 0.08774(4) 0.38814(3) 0.71107(2) 0.03426(19) Uani 1 1 d . . . . .
C151 C 0.3508(14) 0.9564(14) 0.1949(9) 0.039(4) Uani 1 1 d . . . . .
C152 C 0.3432(14) 0.8651(15) 0.2196(9) 0.040(4) Uani 1 1 d . . . . .
H152 H 0.314094 0.829206 0.204379 0.047 Uiso 1 1 calc R U . . .
C153 C 0.3851(12) 0.8353(13) 0.2703(9) 0.034(4) Uani 1 1 d . . . . .
C154 C 0.4195(13) 0.9095(12) 0.2752(8) 0.032(4) Uani 1 1 d . . . . .
C155 C 0.4798(11) 0.9184(11) 0.3141(8) 0.026(3) Uani 1 1 d . . . . .
C156 C 0.5344(15) 0.8465(13) 0.3486(10) 0.041(5) Uani 1 1 d . . . . .
H156 H 0.532629 0.784104 0.349686 0.049 Uiso 1 1 calc R U . . .
C157 C 0.5926(13) 0.8618(13) 0.3823(9) 0.038(4) Uani 1 1 d . . . . .
H157 H 0.633869 0.810520 0.404865 0.046 Uiso 1 1 calc R U . . .
C158 C 0.5897(12) 0.9540(11) 0.3827(8) 0.032(4) Uani 1 1 d . . . . .
H158 H 0.628806 0.966279 0.405870 0.039 Uiso 1 1 calc R U . . .
C159 C 0.5297(11) 1.0276(12) 0.3493(8) 0.030(4) Uani 1 1 d . . . . .
C160 C 0.5198(12) 1.1268(11) 0.3454(7) 0.028(3) Uani 1 1 d . . . . .
C161 C 0.5609(14) 1.1759(13) 0.3730(8) 0.033(4) Uani 1 1 d . . . . .
C162 C 0.5300(13) 1.2698(12) 0.3457(8) 0.032(4) Uani 1 1 d . . . . .
H162 H 0.546044 1.321047 0.354127 0.039 Uiso 1 1 calc R U . . .
C163 C 0.4717(14) 1.2764(13) 0.3041(9) 0.037(4) Uani 1 1 d . . . . .
C164 C 0.3231(14) 1.0094(14) 0.1384(8) 0.036(4) Uani 1 1 d . . . . .
C165 C 0.3830(16) 0.9832(15) 0.0882(9) 0.047(4) Uani 1 1 d . . . . .
C166 C 0.355(2) 1.0314(18) 0.0349(10) 0.062(6) Uani 1 1 d . . . . .
H166 H 0.398260 1.014473 0.000712 0.075 Uiso 1 1 calc R U . . .
C167 C 0.2716(19) 1.0991(17) 0.0305(10) 0.055(5) Uani 1 1 d . . . . .
C168 C 0.2113(15) 1.1290(14) 0.0804(10) 0.050(5) Uani 1 1 d . . . . .
H168 H 0.152243 1.179827 0.077267 0.060 Uiso 1 1 calc R U . . .
C169 C 0.2372(15) 1.0848(15) 0.1344(9) 0.039(4) Uani 1 1 d . . . . .
C170 C 0.4787(18) 0.9024(17) 0.0909(11) 0.063(6) Uani 1 1 d . . . . .
H17A H 0.511348 0.893475 0.051746 0.095 Uiso 1 1 calc R U . . .
H17B H 0.461157 0.844703 0.112801 0.095 Uiso 1 1 calc R U . . .
H17C H 0.525347 0.916924 0.109894 0.095 Uiso 1 1 calc R U . . .
C171 C 0.238(2) 1.152(2) -0.0275(12) 0.078(8) Uani 1 1 d . . . . .
H17D H 0.262534 1.208928 -0.040360 0.117 Uiso 1 1 calc R U . . .
H17E H 0.163767 1.170388 -0.022852 0.117 Uiso 1 1 calc R U . . .
H17F H 0.265784 1.111767 -0.056262 0.117 Uiso 1 1 calc R U . . .
C172 C 0.1688(16) 1.1145(15) 0.1875(10) 0.050(5) Uani 1 1 d . . . . .
H17G H 0.161713 1.058633 0.216614 0.075 Uiso 1 1 calc R U . . .
H17H H 0.102059 1.151159 0.177793 0.075 Uiso 1 1 calc R U . . .
H17I H 0.197788 1.152972 0.202620 0.075 Uiso 1 1 calc R U . . .
C173 C 0.3866(14) 0.7446(14) 0.3112(10) 0.038(4) Uani 1 1 d . . . . .
C174 C 0.4169(13) 0.6605(12) 0.2894(10) 0.049(5) Uani 1 1 d . . . . .
H174 H 0.439282 0.663322 0.249154 0.059 Uiso 1 1 calc R U . . .
C175 C 0.4152(12) 0.5758(11) 0.3237(9) 0.048(4) Uani 1 1 d . . . . .
H175 H 0.436977 0.520303 0.307808 0.058 Uiso 1 1 calc R U . . .
C176 C 0.3819(14) 0.5717(12) 0.3809(11) 0.063(5) Uani 1 1 d . . . . .
H176 H 0.380245 0.512564 0.404986 0.075 Uiso 1 1 calc R U . . .
C177 C 0.3491(14) 0.6544(15) 0.4060(10) 0.065(6) Uani 1 1 d . . . . .
H177 H 0.325296 0.650011 0.446141 0.078 Uiso 1 1 calc R U . . .
C178 C 0.3524(12) 0.7432(14) 0.3701(9) 0.050(4) Uani 1 1 d . . . . .
H178 H 0.332310 0.799020 0.385622 0.060 Uiso 1 1 calc R U . . .
C179 C 0.4216(13) 1.3626(11) 0.2659(8) 0.032(4) Uani 1 1 d . . . . .
C180 C 0.4763(14) 1.3999(13) 0.2146(9) 0.036(4) Uani 1 1 d . . . . .
C181 C 0.4330(15) 1.4871(13) 0.1826(9) 0.037(4) Uani 1 1 d . . . . .
H181 H 0.471478 1.514039 0.148989 0.045 Uiso 1 1 calc R U . . .
C182 C 0.3304(16) 1.5358(14) 0.2009(10) 0.038(4) Uani 1 1 d . . . . .
C183 C 0.2778(13) 1.4959(14) 0.2507(10) 0.041(4) Uani 1 1 d . . . . .
H183 H 0.209085 1.527219 0.262256 0.049 Uiso 1 1 calc R U . . .
C184 C 0.3203(15) 1.4131(14) 0.2844(8) 0.038(4) Uani 1 1 d . . . . .
C185 C 0.5819(16) 1.3480(16) 0.1936(11) 0.051(5) Uani 1 1 d . . . . .
H18A H 0.622969 1.332321 0.224154 0.077 Uiso 1 1 calc R U . . .
H18B H 0.611050 1.387581 0.159845 0.077 Uiso 1 1 calc R U . . .
H18C H 0.581020 1.290151 0.182884 0.077 Uiso 1 1 calc R U . . .
C186 C 0.2844(19) 1.6311(14) 0.1673(11) 0.054(6) Uani 1 1 d . . . . .
H18D H 0.210423 1.645650 0.177031 0.081 Uiso 1 1 calc R U . . .
H18E H 0.304589 1.630707 0.125929 0.081 Uiso 1 1 calc R U . . .
H18F H 0.308195 1.678770 0.177055 0.081 Uiso 1 1 calc R U . . .
C187 C 0.2647(18) 1.3760(15) 0.3427(10) 0.053(5) Uani 1 1 d . . . . .
H18G H 0.270979 1.408112 0.371734 0.079 Uiso 1 1 calc R U . . .
H18H H 0.294366 1.308328 0.353564 0.079 Uiso 1 1 calc R U . . .
H18I H 0.193005 1.387862 0.340362 0.079 Uiso 1 1 calc R U . . .
C188 C 0.6230(13) 1.1426(11) 0.4193(8) 0.032(4) Uani 1 1 d . . . . .
C189 C 0.7094(12) 1.1701(11) 0.4135(7) 0.028(2) Uani 1 1 d . . . . .
H189 H 0.730432 1.208607 0.378512 0.034 Uiso 1 1 calc R U . . .
C190 C 0.7675(13) 1.1431(13) 0.4575(8) 0.038(3) Uani 1 1 d . . . . .
H190 H 0.827194 1.163033 0.452845 0.045 Uiso 1 1 calc R U . . .
C191 C 0.7367(14) 1.0871(14) 0.5078(8) 0.038(3) Uani 1 1 d . . . . .
H191 H 0.776359 1.066706 0.537789 0.046 Uiso 1 1 calc R U . . .
C192 C 0.6492(13) 1.0602(13) 0.5151(7) 0.034(3) Uani 1 1 d . . . . .
H192 H 0.628083 1.022808 0.550537 0.041 Uiso 1 1 calc R U . . .
C193 C 0.5917(12) 1.0866(11) 0.4718(7) 0.029(3) Uani 1 1 d . . . . .
H193 H 0.531504 1.067268 0.477167 0.035 Uiso 1 1 calc R U . . .
C194 C 0.5491(15) 1.1207(13) 0.1361(8) 0.044(4) Uani 1 1 d . . . . .
H194 H 0.529745 1.065822 0.130383 0.053 Uiso 1 1 calc R U . . .
C195 C 0.6568(12) 1.1147(13) 0.1075(7) 0.051(4) Uani 1 1 d . . . . .
H19A H 0.677400 1.167335 0.113470 0.077 Uiso 1 1 calc R U . . .
H19B H 0.662218 1.117713 0.066069 0.077 Uiso 1 1 calc R U . . .
H19C H 0.701043 1.055315 0.124161 0.077 Uiso 1 1 calc R U . . .
C196 C 0.4755(16) 1.2093(15) 0.1126(9) 0.044(4) Uani 1 1 d . . . . .
C197 C 0.4353(18) 1.3358(14) 0.0289(9) 0.048(5) Uani 1 1 d . . . . .
C198 C 0.341(2) 1.3125(18) 0.0226(12) 0.061(6) Uani 1 1 d . . . . .
H19D H 0.296023 1.308573 0.059789 0.092 Uiso 1 1 calc R U . . .
H19E H 0.360339 1.252157 0.009879 0.092 Uiso 1 1 calc R U . . .
H19F H 0.305943 1.361869 -0.005952 0.092 Uiso 1 1 calc R U . . .
C199 C 0.5046(19) 1.3522(17) -0.0283(10) 0.056(6) Uani 1 1 d . . . . .
H19G H 0.466732 1.402040 -0.055486 0.084 Uiso 1 1 calc R U . . .
H19H H 0.529838 1.294146 -0.043888 0.084 Uiso 1 1 calc R U . . .
H19I H 0.561798 1.371058 -0.022353 0.084 Uiso 1 1 calc R U . . .
C200 C 0.4161(17) 1.4140(14) 0.0601(10) 0.048(5) Uani 1 1 d . . . . .
H20D H 0.386301 1.395426 0.100233 0.071 Uiso 1 1 calc R U . . .
H20E H 0.369288 1.469800 0.041680 0.071 Uiso 1 1 calc R U . . .
H20F H 0.480134 1.428219 0.058905 0.071 Uiso 1 1 calc R U . . .
N10 N 0.3991(11) 0.9819(10) 0.2290(7) 0.031(3) Uani 1 1 d . . . . .
N11 N 0.4749(10) 1.0095(10) 0.3150(7) 0.033(3) Uani 1 1 d . . . . .
N12 N 0.4653(11) 1.1900(10) 0.3032(7) 0.033(3) Uani 1 1 d . . . . .
O10 O 0.5433(10) 1.1147(10) 0.1971(7) 0.039(3) Uani 1 1 d . . . . .
O11 O 0.3946(11) 1.2343(12) 0.1418(7) 0.058(4) Uani 1 1 d . . . . .
O12 O 0.5039(13) 1.2483(12) 0.0590(7) 0.051(4) Uani 1 1 d . . . . .
Bi4 Bi 0.39935(3) 1.12939(3) 0.24649(2) 0.02871(17) Uani 1 1 d . . . . .
C204 C 0.941(2) 0.123(3) 0.0736(13) 0.122(13) Uani 1 1 d D . . . .
H20G H 0.995535 0.100890 0.097001 0.182 Uiso 1 1 calc R U . . .
H20H H 0.875703 0.139128 0.098474 0.182 Uiso 1 1 calc R U . . .
H20I H 0.950964 0.178310 0.044832 0.182 Uiso 1 1 calc R U . . .
C203 C 0.944(3) 0.051(3) 0.046(2) 0.148(19) Uani 1 1 d D . . . .
H20J H 0.930311 -0.002677 0.075511 0.177 Uiso 1 1 calc R U . . .
H20K H 0.886890 0.074424 0.023287 0.177 Uiso 1 1 calc R U . . .
C202 C 1.028(3) -0.041(3) -0.0222(17) 0.15(2) Uani 1 1 d D . . . .
H20L H 0.971167 -0.010300 -0.044237 0.176 Uiso 1 1 calc R U . . .
H20M H 1.010024 -0.095954 0.005049 0.176 Uiso 1 1 calc R U . . .
C201 C 1.113(4) -0.076(3) -0.061(2) 0.17(2) Uani 1 1 d D . . . .
H20N H 1.136077 -0.023798 -0.086992 0.253 Uiso 1 1 calc R U . . .
H20O H 1.094687 -0.112229 -0.083956 0.253 Uiso 1 1 calc R U . . .
H20P H 1.166883 -0.117134 -0.040058 0.253 Uiso 1 1 calc R U . . .
O13 O 1.030(2) 0.019(2) 0.0093(13) 0.149(12) Uani 1 1 d D . . . .
C208 C 0.120(3) 0.665(2) 0.8077(17) 0.148(16) Uani 1 1 d D . . . .
H20Q H 0.093907 0.653757 0.849018 0.222 Uiso 1 1 calc R U . . .
H20R H 0.064128 0.697263 0.786165 0.222 Uiso 1 1 calc R U . . .
H20S H 0.167432 0.704297 0.800109 0.222 Uiso 1 1 calc R U . . .
C207 C 0.170(3) 0.580(2) 0.7906(14) 0.130(15) Uani 1 1 d D . . . .
H20T H 0.117665 0.552640 0.786496 0.156 Uiso 1 1 calc R U . . .
H20U H 0.208252 0.595397 0.751450 0.156 Uiso 1 1 calc R U . . .
C206 C 0.281(5) 0.425(3) 0.807(2) 0.23(4) Uani 1 1 d D . . . .
H20V H 0.312907 0.434048 0.766424 0.280 Uiso 1 1 calc R U . . .
H20W H 0.226699 0.393883 0.810383 0.280 Uiso 1 1 calc R U . . .
C205 C 0.354(2) 0.3627(15) 0.8397(12) 0.085(8) Uani 1 1 d D . . . .
H20Y H 0.403789 0.394620 0.841505 0.127 Uiso 1 1 calc R U . . .
H20Z H 0.387868 0.308013 0.821387 0.127 Uiso 1 1 calc R U . . .
H2ZZ H 0.320893 0.342067 0.878808 0.127 Uiso 1 1 calc R U . . .
O14 O 0.2352(13) 0.5120(10) 0.8210(7) 0.082(4) Uani 1 1 d 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
C1 N1 1.360(19) . ?
C1 C2 1.37(3) . ?
C1 C14 1.47(3) . ?
C2 C3 1.41(3) . ?
C3 C4 1.37(2) . ?
C3 C23 1.49(3) . ?
C4 N1 1.33(2) . ?
C4 C5 1.48(2) . ?
C5 N2 1.35(2) . ?
C5 C6 1.39(3) . ?
C6 C7 1.41(2) . ?
C7 C8 1.35(2) . ?
C8 C9 1.47(2) . ?
C9 N2 1.344(19) . ?
C9 C10 1.45(2) . ?
C10 C11 1.38(2) . ?
C10 N3 1.38(2) . ?
C11 C12 1.41(3) . ?
C11 C38 1.50(3) . ?
C12 C13 1.39(2) . ?
C13 N3 1.36(2) . ?
C13 C29 1.51(3) . ?
C14 C19 1.37(3) . ?
C14 C15 1.42(2) . ?
C15 C16 1.39(3) . ?
C15 C20 1.51(3) . ?
C16 C17 1.36(3) . ?
C17 C18 1.38(3) . ?
C17 C21 1.51(3) . ?
C18 C19 1.41(3) . ?
C19 C22 1.51(3) . ?
C23 C28 1.38(3) . ?
C23 C24 1.43(2) . ?
C24 C25 1.38(3) . ?
C25 C26 1.41(3) . ?
C26 C27 1.39(3) . ?
C27 C28 1.40(3) . ?
C29 C34 1.38(3) . ?
C29 C30 1.43(3) . ?
C30 C31 1.36(3) . ?
C30 C35 1.52(3) . ?
C31 C32 1.43(4) . ?
C32 C33 1.39(4) . ?
C32 C36 1.50(3) . ?
C33 C34 1.41(3) . ?
C34 C37 1.51(4) . ?
C38 C43 1.37(4) . ?
C38 C39 1.38(3) . ?
C39 C40 1.42(3) . ?
C40 C41 1.34(3) . ?
C41 C42 1.36(3) . ?
C42 C43 1.37(3) . ?
C44 O1 1.35(2) . ?
C44 C45 1.48(3) . ?
C44 C46 1.57(3) . ?
C46 O2 1.24(3) . ?
C46 O3 1.31(3) . ?
C47 O3 1.48(3) . ?
C47 C50 1.52(3) . ?
C47 C49 1.54(3) . ?
C47 C48 1.55(3) . ?
N1 Bi1 2.350(12) . ?
N2 Bi1 2.305(13) . ?
N3 Bi1 2.392(15) . ?
O1 Bi1 2.063(13) . ?
O2 Bi1 2.660(15) . ?
C51 N4 1.34(2) . ?
C51 C52 1.36(3) . ?
C51 C64 1.53(3) . ?
C52 C53 1.41(3) . ?
C53 C54 1.40(3) . ?
C53 C73 1.51(3) . ?
C54 N4 1.40(3) . ?
C54 C55 1.43(3) . ?
C55 N5 1.37(2) . ?
C55 C56 1.38(3) . ?
C56 C57 1.39(3) . ?
C57 C58 1.38(3) . ?
C58 C59 1.40(3) . ?
C59 N5 1.36(2) . ?
C59 C60 1.41(3) . ?
C60 N6 1.40(2) . ?
C60 C61 1.42(3) . ?
C61 C62 1.40(3) . ?
C61 C88 1.48(3) . ?
C62 C63 1.37(3) . ?
C63 N6 1.35(2) . ?
C63 C79 1.48(3) . ?
C64 C65 1.38(2) . ?
C64 C69 1.39(3) . ?
C65 C66 1.39(3) . ?
C65 C70 1.47(3) . ?
C66 C67 1.44(3) . ?
C67 C68 1.34(3) . ?
C67 C71 1.50(3) . ?
C68 C69 1.42(3) . ?
C69 C72 1.51(3) . ?
C73 C78 1.38(3) . ?
C73 C74 1.38(3) . ?
C74 C75 1.39(3) . ?
C75 C76 1.38(3) . ?
C76 C77 1.33(4) . ?
C77 C78 1.41(3) . ?
C79 C84 1.38(3) . ?
C79 C80 1.41(3) . ?
C80 C81 1.41(3) . ?
C80 C85 1.51(3) . ?
C81 C82 1.40(3) . ?
C82 C83 1.39(3) . ?
C82 C86 1.53(3) . ?
C83 C84 1.41(3) . ?
C84 C87 1.50(3) . ?
C88 C89 1.38(3) . ?
C88 C93 1.42(2) . ?
C89 C90 1.39(3) . ?
C90 C91 1.35(4) . ?
C91 C92 1.35(4) . ?
C92 C93 1.39(3) . ?
C94 O4 1.40(3) . ?
C94 C95 1.40(3) . ?
C94 C96 1.53(3) . ?
C96 O5 1.18(2) . ?
C96 O6 1.34(2) . ?
C97 O6 1.46(3) . ?
C97 C98 1.51(4) . ?
C97 C100 1.52(3) . ?
C97 C99 1.54(3) . ?
N4 Bi2 2.362(16) . ?
N5 Bi2 2.317(14) . ?
N6 Bi2 2.290(16) . ?
O4 Bi2 2.083(16) . ?
C101 N7 1.38(2) . ?
C101 C102 1.40(3) . ?
C101 C114 1.51(3) . ?
C102 C103 1.42(3) . ?
C103 C104 1.37(3) . ?
C103 C123 1.48(3) . ?
C104 N7 1.37(2) . ?
C104 C105 1.47(2) . ?
C105 N8 1.35(2) . ?
C105 C106 1.41(3) . ?
C106 C107 1.38(3) . ?
C107 C108 1.38(3) . ?
C108 C109 1.43(2) . ?
C109 N8 1.34(3) . ?
C109 C110 1.46(3) . ?
C110 N9 1.38(3) . ?
C110 C111 1.41(3) . ?
C111 C112 1.40(3) . ?
C111 C138 1.46(3) . ?
C112 C113 1.41(3) . ?
C113 N9 1.37(2) . ?
C113 C129 1.44(3) . ?
C114 C119 1.39(3) . ?
C114 C115 1.41(3) . ?
C115 C116 1.35(3) . ?
C115 C120 1.52(3) . ?
C116 C117 1.34(3) . ?
C117 C118 1.40(3) . ?
C117 C121 1.52(3) . ?
C118 C119 1.38(3) . ?
C119 C122 1.52(3) . ?
C123 C128 1.38(3) . ?
C123 C124 1.40(3) . ?
C124 C125 1.43(3) . ?
C125 C126 1.35(4) . ?
C126 C127 1.39(4) . ?
C127 C128 1.40(3) . ?
C129 C134 1.41(3) . ?
C129 C130 1.42(2) . ?
C130 C131 1.41(3) . ?
C130 C135 1.56(3) . ?
C131 C132 1.34(3) . ?
C132 C133 1.44(3) . ?
C132 C136 1.53(3) . ?
C133 C134 1.37(3) . ?
C134 C137 1.54(3) . ?
C138 C143 1.40(3) . ?
C138 C139 1.40(3) . ?
C139 C140 1.37(3) . ?
C140 C141 1.41(3) . ?
C141 C142 1.41(4) . ?
C142 C143 1.39(3) . ?
C144 O7 1.41(2) . ?
C144 C145 1.51(3) . ?
C144 C146 1.51(3) . ?
C146 O8 1.21(3) . ?
C146 O9 1.34(2) . ?
C147 C149 1.50(3) . ?
C147 O9 1.50(3) . ?
C147 C150 1.50(3) . ?
C147 C148 1.52(4) . ?
N7 Bi3 2.301(15) . ?
N8 Bi3 2.328(16) . ?
N9 Bi3 2.377(17) . ?
O7 Bi3 2.080(13) . ?
O8 Bi3 2.679(12) . ?
C151 N10 1.36(2) . ?
C151 C152 1.40(3) . ?
C151 C164 1.48(3) . ?
C152 C153 1.40(3) . ?
C153 C154 1.39(2) . ?
C153 C173 1.49(3) . ?
C154 N10 1.38(2) . ?
C154 C155 1.45(2) . ?
C155 C156 1.35(3) . ?
C155 N11 1.37(2) . ?
C156 C157 1.38(3) . ?
C157 C158 1.39(2) . ?
C158 C159 1.38(2) . ?
C159 N11 1.37(2) . ?
C159 C160 1.45(2) . ?
C160 N12 1.41(2) . ?
C160 C161 1.42(2) . ?
C161 C162 1.40(3) . ?
C161 C188 1.47(2) . ?
C162 C163 1.40(2) . ?
C163 N12 1.35(2) . ?
C163 C179 1.49(3) . ?
C164 C165 1.39(3) . ?
C164 C169 1.39(3) . ?
C165 C166 1.40(3) . ?
C165 C170 1.52(3) . ?
C166 C167 1.31(4) . ?
C167 C168 1.40(3) . ?
C167 C171 1.54(3) . ?
C168 C169 1.39(3) . ?
C169 C172 1.50(3) . ?
C173 C178 1.40(3) . ?
C173 C174 1.41(3) . ?
C174 C175 1.36(2) . ?
C175 C176 1.35(3) . ?
C176 C177 1.43(3) . ?
C177 C178 1.43(3) . ?
C179 C180 1.40(3) . ?
C179 C184 1.43(3) . ?
C180 C181 1.40(3) . ?
C180 C185 1.49(3) . ?
C181 C182 1.43(3) . ?
C182 C183 1.38(3) . ?
C182 C186 1.51(3) . ?
C183 C184 1.37(3) . ?
C184 C187 1.52(3) . ?
C188 C189 1.37(2) . ?
C188 C193 1.41(2) . ?
C189 C190 1.39(2) . ?
C190 C191 1.37(3) . ?
C191 C192 1.37(2) . ?
C192 C193 1.37(2) . ?
C194 O10 1.44(2) . ?
C194 C196 1.50(3) . ?
C194 C195 1.50(2) . ?
C196 O11 1.20(3) . ?
C196 O12 1.32(3) . ?
C197 C200 1.49(3) . ?
C197 O12 1.52(3) . ?
C197 C198 1.52(3) . ?
C197 C199 1.52(3) . ?
N10 Bi4 2.383(11) . ?
N11 Bi4 2.313(17) . ?
N12 Bi4 2.300(14) . ?
O10 Bi4 2.086(13) . ?
O11 Bi4 2.653(15) . ?
C204 C203 1.40(3) . ?
C203 O13 1.37(3) . ?
C202 O13 1.34(2) . ?
C202 C201 1.40(3) . ?
C208 C207 1.38(3) . ?
C207 O14 1.34(2) . ?
C206 O14 1.37(2) . ?
C206 C205 1.41(3) . ?

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
N1 C1 C2 107.3(16) . . ?
N1 C1 C14 125.4(15) . . ?
C2 C1 C14 127.3(14) . . ?
C1 C2 C3 107.7(14) . . ?
C4 C3 C2 105.5(16) . . ?
C4 C3 C23 131.7(16) . . ?
C2 C3 C23 122.8(14) . . ?
N1 C4 C3 110.0(14) . . ?
N1 C4 C5 116.7(14) . . ?
C3 C4 C5 132.9(18) . . ?
N2 C5 C6 119.8(13) . . ?
N2 C5 C4 115.0(16) . . ?
C6 C5 C4 125.2(15) . . ?
C5 C6 C7 118.6(15) . . ?
C8 C7 C6 121.9(18) . . ?
C7 C8 C9 117.9(14) . . ?
N2 C9 C10 119.5(16) . . ?
N2 C9 C8 117.8(14) . . ?
C10 C9 C8 122.2(14) . . ?
C11 C10 N3 111.6(16) . . ?
C11 C10 C9 131.2(18) . . ?
N3 C10 C9 117.1(14) . . ?
C10 C11 C12 105.4(16) . . ?
C10 C11 C38 131.1(18) . . ?
C12 C11 C38 123.0(14) . . ?
C13 C12 C11 107.0(13) . . ?
N3 C13 C12 110.7(16) . . ?
N3 C13 C29 124.1(15) . . ?
C12 C13 C29 125.2(14) . . ?
C19 C14 C15 119.5(17) . . ?
C19 C14 C1 120.8(16) . . ?
C15 C14 C1 119.6(16) . . ?
C16 C15 C14 117.7(17) . . ?
C16 C15 C20 120.9(18) . . ?
C14 C15 C20 121.3(18) . . ?
C17 C16 C15 123.4(18) . . ?
C16 C17 C18 119(2) . . ?
C16 C17 C21 121(2) . . ?
C18 C17 C21 121(2) . . ?
C17 C18 C19 120.4(19) . . ?
C14 C19 C18 120.3(18) . . ?
C14 C19 C22 122.5(18) . . ?
C18 C19 C22 117.1(18) . . ?
C28 C23 C24 118.1(19) . . ?
C28 C23 C3 123.7(15) . . ?
C24 C23 C3 118.1(18) . . ?
C25 C24 C23 119(2) . . ?
C24 C25 C26 122.8(18) . . ?
C27 C26 C25 118(2) . . ?
C26 C27 C28 120(2) . . ?
C23 C28 C27 122.4(18) . . ?
C34 C29 C30 121(2) . . ?
C34 C29 C13 121(2) . . ?
C30 C29 C13 117.6(19) . . ?
C31 C30 C29 118(2) . . ?
C31 C30 C35 120(2) . . ?
C29 C30 C35 121(2) . . ?
C30 C31 C32 123(2) . . ?
C33 C32 C31 117(2) . . ?
C33 C32 C36 124(3) . . ?
C31 C32 C36 119(3) . . ?
C32 C33 C34 122(3) . . ?
C29 C34 C33 119(2) . . ?
C29 C34 C37 122(2) . . ?
C33 C34 C37 119(2) . . ?
C43 C38 C39 119(2) . . ?
C43 C38 C11 121.1(19) . . ?
C39 C38 C11 120(2) . . ?
C38 C39 C40 117(2) . . ?
C41 C40 C39 122(2) . . ?
C40 C41 C42 119.2(19) . . ?
C41 C42 C43 120(2) . . ?
C42 C43 C38 122(2) . . ?
O1 C44 C45 113.1(17) . . ?
O1 C44 C46 109.6(16) . . ?
C45 C44 C46 108.1(17) . . ?
O2 C46 O3 124(2) . . ?
O2 C46 C44 124(2) . . ?
O3 C46 C44 112.0(19) . . ?
O3 C47 C50 111.6(17) . . ?
O3 C47 C49 104.1(18) . . ?
C50 C47 C49 109.5(18) . . ?
O3 C47 C48 109.3(17) . . ?
C50 C47 C48 111.2(19) . . ?
C49 C47 C48 110.9(18) . . ?
C4 N1 C1 109.5(13) . . ?
C4 N1 Bi1 118.1(10) . . ?
C1 N1 Bi1 131.4(13) . . ?
C9 N2 C5 123.8(14) . . ?
C9 N2 Bi1 116.1(11) . . ?
C5 N2 Bi1 119.7(10) . . ?
C13 N3 C10 105.2(14) . . ?
C13 N3 Bi1 139.0(12) . . ?
C10 N3 Bi1 111.9(11) . . ?
C44 O1 Bi1 128.7(12) . . ?
C46 O2 Bi1 105.6(14) . . ?
C46 O3 C47 121.7(17) . . ?
O1 Bi1 N2 85.8(5) . . ?
O1 Bi1 N1 84.1(5) . . ?
N2 Bi1 N1 69.5(5) . . ?
O1 Bi1 N3 90.5(5) . . ?
N2 Bi1 N3 72.0(5) . . ?
N1 Bi1 N3 141.4(5) . . ?
O1 Bi1 O2 69.2(5) . . ?
N2 Bi1 O2 154.4(5) . . ?
N1 Bi1 O2 111.7(5) . . ?
N3 Bi1 O2 101.8(5) . . ?
N4 C51 C52 111.1(18) . . ?
N4 C51 C64 121.6(18) . . ?
C52 C51 C64 127.3(18) . . ?
C51 C52 C53 107.7(19) . . ?
C54 C53 C52 105.6(19) . . ?
C54 C53 C73 129(2) . . ?
C52 C53 C73 125.6(19) . . ?
N4 C54 C53 108.3(19) . . ?
N4 C54 C55 118.7(19) . . ?
C53 C54 C55 133(2) . . ?
N5 C55 C56 119.7(18) . . ?
N5 C55 C54 115.1(18) . . ?
C56 C55 C54 125.0(17) . . ?
C55 C56 C57 119.1(17) . . ?
C58 C57 C56 121.9(19) . . ?
C57 C58 C59 117(2) . . ?
N5 C59 C58 120.5(19) . . ?
N5 C59 C60 115.9(17) . . ?
C58 C59 C60 123.6(19) . . ?
N6 C60 C59 116.8(18) . . ?
N6 C60 C61 107.9(18) . . ?
C59 C60 C61 135.1(18) . . ?
C62 C61 C60 105.1(17) . . ?
C62 C61 C88 129.1(17) . . ?
C60 C61 C88 125.7(18) . . ?
C63 C62 C61 109.6(17) . . ?
N6 C63 C62 108.6(17) . . ?
N6 C63 C79 120.2(16) . . ?
C62 C63 C79 131.1(17) . . ?
C65 C64 C69 121.7(18) . . ?
C65 C64 C51 117.5(15) . . ?
C69 C64 C51 120.5(16) . . ?
C64 C65 C66 118.6(19) . . ?
C64 C65 C70 125.2(18) . . ?
C66 C65 C70 116.2(18) . . ?
C65 C66 C67 120(2) . . ?
C68 C67 C66 120(2) . . ?
C68 C67 C71 120(2) . . ?
C66 C67 C71 120(2) . . ?
C67 C68 C69 120.6(19) . . ?
C64 C69 C68 119.0(18) . . ?
C64 C69 C72 122(2) . . ?
C68 C69 C72 118.6(19) . . ?
C78 C73 C74 120(2) . . ?
C78 C73 C53 120.3(18) . . ?
C74 C73 C53 119.3(18) . . ?
C73 C74 C75 120(2) . . ?
C76 C75 C74 119(2) . . ?
C77 C76 C75 120(2) . . ?
C76 C77 C78 122(2) . . ?
C73 C78 C77 117.9(19) . . ?
C84 C79 C80 120.4(18) . . ?
C84 C79 C63 118.6(17) . . ?
C80 C79 C63 121.0(15) . . ?
C79 C80 C81 119.4(16) . . ?
C79 C80 C85 122.7(19) . . ?
C81 C80 C85 117.9(19) . . ?
C82 C81 C80 120.8(17) . . ?
C83 C82 C81 118.7(19) . . ?
C83 C82 C86 118(2) . . ?
C81 C82 C86 123(2) . . ?
C82 C83 C84 121.3(19) . . ?
C79 C84 C83 119.4(18) . . ?
C79 C84 C87 121(2) . . ?
C83 C84 C87 119.2(18) . . ?
C89 C88 C93 116.2(18) . . ?
C89 C88 C61 123.4(15) . . ?
C93 C88 C61 120.4(17) . . ?
C88 C89 C90 122.6(18) . . ?
C91 C90 C89 118(2) . . ?
C92 C91 C90 123(2) . . ?
C91 C92 C93 119(2) . . ?
C92 C93 C88 121(2) . . ?
O4 C94 C95 111(2) . . ?
O4 C94 C96 110.1(16) . . ?
C95 C94 C96 116(2) . . ?
O5 C96 O6 126(2) . . ?
O5 C96 C94 122.8(18) . . ?
O6 C96 C94 111.1(17) . . ?
O6 C97 C98 109(2) . . ?
O6 C97 C100 111.9(18) . . ?
C98 C97 C100 113(2) . . ?
O6 C97 C99 103.2(17) . . ?
C98 C97 C99 109.2(19) . . ?
C100 C97 C99 111(2) . . ?
C51 N4 C54 107.2(17) . . ?
C51 N4 Bi2 137.3(13) . . ?
C54 N4 Bi2 114.6(13) . . ?
C59 N5 C55 121.3(16) . . ?
C59 N5 Bi2 118.8(12) . . ?
C55 N5 Bi2 119.7(12) . . ?
C63 N6 C60 108.7(16) . . ?
C63 N6 Bi2 133.2(12) . . ?
C60 N6 Bi2 118.1(13) . . ?
C94 O4 Bi2 118.4(16) . . ?
C96 O6 C97 122.3(15) . . ?
O4 Bi2 N6 83.2(6) . . ?
O4 Bi2 N5 82.8(6) . . ?
N6 Bi2 N5 69.7(5) . . ?
O4 Bi2 N4 90.1(6) . . ?
N6 Bi2 N4 139.9(6) . . ?
N5 Bi2 N4 70.3(5) . . ?
N7 C101 C102 109.4(17) . . ?
N7 C101 C114 120.1(17) . . ?
C102 C101 C114 129.8(16) . . ?
C101 C102 C103 106.8(17) . . ?
C104 C103 C102 105.6(17) . . ?
C104 C103 C123 130.1(18) . . ?
C102 C103 C123 124.2(18) . . ?
C103 C104 N7 111.9(16) . . ?
C103 C104 C105 132.4(18) . . ?
N7 C104 C105 114.9(17) . . ?
N8 C105 C106 119.5(17) . . ?
N8 C105 C104 116.0(17) . . ?
C106 C105 C104 124.4(18) . . ?
C107 C106 C105 118.9(18) . . ?
C108 C107 C106 122(2) . . ?
C107 C108 C109 117(2) . . ?
N8 C109 C108 121.1(19) . . ?
N8 C109 C110 116.9(17) . . ?
C108 C109 C110 122.0(19) . . ?
N9 C110 C111 110.4(17) . . ?
N9 C110 C109 116.2(18) . . ?
C111 C110 C109 133(2) . . ?
C112 C111 C110 104.3(18) . . ?
C112 C111 C138 125(2) . . ?
C110 C111 C138 130.9(19) . . ?
C111 C112 C113 110.0(18) . . ?
N9 C113 C112 106.8(17) . . ?
N9 C113 C129 124.3(18) . . ?
C112 C113 C129 128.9(19) . . ?
C119 C114 C115 118.9(18) . . ?
C119 C114 C101 120.2(17) . . ?
C115 C114 C101 120.8(17) . . ?
C116 C115 C114 119.4(17) . . ?
C116 C115 C120 123.9(18) . . ?
C114 C115 C120 116.8(19) . . ?
C117 C116 C115 123.0(18) . . ?
C116 C117 C118 118.8(19) . . ?
C116 C117 C121 121(2) . . ?
C118 C117 C121 120(2) . . ?
C119 C118 C117 120.9(19) . . ?
C118 C119 C114 119.1(18) . . ?
C118 C119 C122 120.0(19) . . ?
C114 C119 C122 120.9(19) . . ?
C128 C123 C124 120(2) . . ?
C128 C123 C103 120.1(18) . . ?
C124 C123 C103 120.0(18) . . ?
C123 C124 C125 117(2) . . ?
C126 C125 C124 123(2) . . ?
C125 C126 C127 118(2) . . ?
C126 C127 C128 121(2) . . ?
C123 C128 C127 121(2) . . ?
C134 C129 C130 117.0(19) . . ?
C134 C129 C113 122.0(16) . . ?
C130 C129 C113 121.0(17) . . ?
C131 C130 C129 120.2(18) . . ?
C131 C130 C135 120.0(17) . . ?
C129 C130 C135 119.7(19) . . ?
C132 C131 C130 122(2) . . ?
C131 C132 C133 118(2) . . ?
C131 C132 C136 121(2) . . ?
C133 C132 C136 120(2) . . ?
C134 C133 C132 120.5(19) . . ?
C133 C134 C129 121.7(17) . . ?
C133 C134 C137 118.3(18) . . ?
C129 C134 C137 120.0(19) . . ?
C143 C138 C139 116(2) . . ?
C143 C138 C111 123.3(19) . . ?
C139 C138 C111 120.1(18) . . ?
C140 C139 C138 122.3(18) . . ?
C139 C140 C141 121(2) . . ?
C140 C141 C142 118(3) . . ?
C143 C142 C141 120(2) . . ?
C142 C143 C138 122(2) . . ?
O7 C144 C145 113.3(18) . . ?
O7 C144 C146 109.9(15) . . ?
C145 C144 C146 108.2(18) . . ?
O8 C146 O9 125(2) . . ?
O8 C146 C144 124.1(18) . . ?
O9 C146 C144 110.4(18) . . ?
C149 C147 O9 109(2) . . ?
C149 C147 C150 112(2) . . ?
O9 C147 C150 100.3(17) . . ?
C149 C147 C148 114(2) . . ?
O9 C147 C148 108.8(19) . . ?
C150 C147 C148 112(2) . . ?
C104 N7 C101 106.2(16) . . ?
C104 N7 Bi3 118.9(11) . . ?
C101 N7 Bi3 134.1(12) . . ?
C109 N8 C105 122.0(16) . . ?
C109 N8 Bi3 119.3(12) . . ?
C105 N8 Bi3 118.3(13) . . ?
C113 N9 C110 108.4(17) . . ?
C113 N9 Bi3 134.8(13) . . ?
C110 N9 Bi3 115.9(12) . . ?
C144 O7 Bi3 125.1(12) . . ?
C146 O8 Bi3 106.4(13) . . ?
C146 O9 C147 123.0(16) . . ?
O7 Bi3 N7 86.1(6) . . ?
O7 Bi3 N8 82.2(6) . . ?
N7 Bi3 N8 69.5(5) . . ?
O7 Bi3 N9 93.0(6) . . ?
N7 Bi3 N9 139.0(5) . . ?
N8 Bi3 N9 69.7(6) . . ?
O7 Bi3 O8 68.2(5) . . ?
N7 Bi3 O8 106.8(5) . . ?
N8 Bi3 O8 150.4(5) . . ?
N9 Bi3 O8 110.8(5) . . ?
N10 C151 C152 107.2(18) . . ?
N10 C151 C164 126.8(15) . . ?
C152 C151 C164 125.5(17) . . ?
C153 C152 C151 109.1(16) . . ?
C154 C153 C152 105.6(17) . . ?
C154 C153 C173 128.3(17) . . ?
C152 C153 C173 126.0(15) . . ?
N10 C154 C153 109.1(15) . . ?
N10 C154 C155 117.8(14) . . ?
C153 C154 C155 132.6(17) . . ?
C156 C155 N11 120.6(15) . . ?
C156 C155 C154 125.4(15) . . ?
N11 C155 C154 114.0(16) . . ?
C155 C156 C157 121.1(16) . . ?
C156 C157 C158 118.6(18) . . ?
C159 C158 C157 119.8(15) . . ?
N11 C159 C158 119.9(14) . . ?
N11 C159 C160 114.5(15) . . ?
C158 C159 C160 125.6(14) . . ?
N12 C160 C161 110.2(14) . . ?
N12 C160 C159 116.5(14) . . ?
C161 C160 C159 133.1(15) . . ?
C162 C161 C160 104.2(15) . . ?
C162 C161 C188 124.4(15) . . ?
C160 C161 C188 131.4(16) . . ?
C161 C162 C163 109.3(14) . . ?
N12 C163 C162 109.5(17) . . ?
N12 C163 C179 122.7(15) . . ?
C162 C163 C179 127.8(15) . . ?
C165 C164 C169 119.0(19) . . ?
C165 C164 C151 119.6(19) . . ?
C169 C164 C151 121.4(19) . . ?
C164 C165 C166 120(2) . . ?
C164 C165 C170 120(2) . . ?
C166 C165 C170 120(2) . . ?
C167 C166 C165 122(2) . . ?
C166 C167 C168 119(2) . . ?
C166 C167 C171 123(3) . . ?
C168 C167 C171 117(2) . . ?
C169 C168 C167 121(2) . . ?
C168 C169 C164 119(2) . . ?
C168 C169 C172 120(2) . . ?
C164 C169 C172 121(2) . . ?
C178 C173 C174 120.3(19) . . ?
C178 C173 C153 120.5(18) . . ?
C174 C173 C153 119.1(19) . . ?
C175 C174 C173 122(2) . . ?
C176 C175 C174 119.0(16) . . ?
C175 C176 C177 121.6(16) . . ?
C178 C177 C176 120(2) . . ?
C173 C178 C177 117(2) . . ?
C180 C179 C184 119.4(17) . . ?
C180 C179 C163 120.4(17) . . ?
C184 C179 C163 119.8(17) . . ?
C181 C180 C179 120.2(18) . . ?
C181 C180 C185 119.1(18) . . ?
C179 C180 C185 120.7(18) . . ?
C180 C181 C182 119.7(19) . . ?
C183 C182 C181 118.6(19) . . ?
C183 C182 C186 122(2) . . ?
C181 C182 C186 120(2) . . ?
C184 C183 C182 122.8(18) . . ?
C183 C184 C179 119.1(18) . . ?
C183 C184 C187 121.8(19) . . ?
C179 C184 C187 118.9(18) . . ?
C189 C188 C193 118.6(15) . . ?
C189 C188 C161 120.4(16) . . ?
C193 C188 C161 120.9(15) . . ?
C188 C189 C190 121.8(15) . . ?
C191 C190 C189 118.6(14) . . ?
C192 C191 C190 120.7(16) . . ?
C191 C192 C193 120.9(15) . . ?
C192 C193 C188 119.4(14) . . ?
O10 C194 C196 109.4(16) . . ?
O10 C194 C195 108.5(15) . . ?
C196 C194 C195 113.2(16) . . ?
O11 C196 O12 126(2) . . ?
O11 C196 C194 118.4(19) . . ?
O12 C196 C194 115.3(18) . . ?
C200 C197 O12 109.4(17) . . ?
C200 C197 C198 115(2) . . ?
O12 C197 C198 108.9(15) . . ?
C200 C197 C199 110.4(16) . . ?
O12 C197 C199 99.4(19) . . ?
C198 C197 C199 113(2) . . ?
C151 N10 C154 108.9(13) . . ?
C151 N10 Bi4 133.5(13) . . ?
C154 N10 Bi4 112.8(10) . . ?
C159 N11 C155 119.8(16) . . ?
C159 N11 Bi4 119.9(11) . . ?
C155 N11 Bi4 119.3(11) . . ?
C163 N12 C160 106.7(14) . . ?
C163 N12 Bi4 134.9(13) . . ?
C160 N12 Bi4 118.1(10) . . ?
C194 O10 Bi4 116.3(10) . . ?
C196 O11 Bi4 108.3(13) . . ?
C196 O12 C197 121.1(18) . . ?
O10 Bi4 N12 83.4(5) . . ?
O10 Bi4 N11 86.8(5) . . ?
N12 Bi4 N11 70.2(5) . . ?
O10 Bi4 N10 88.8(5) . . ?
N12 Bi4 N10 140.2(5) . . ?
N11 Bi4 N10 70.4(5) . . ?
O10 Bi4 O11 67.9(5) . . ?
N12 Bi4 O11 111.4(5) . . ?
N11 Bi4 O11 153.8(5) . . ?
N10 Bi4 O11 101.3(5) . . ?
O13 C203 C204 118(3) . . ?
O13 C202 C201 121(3) . . ?
C202 O13 C203 117(3) . . ?
O14 C207 C208 123(2) . . ?
O14 C206 C205 118(2) . . ?
C207 O14 C206 124(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2(2) . . . . ?
C14 C1 C2 C3 -177.4(18) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C1 C2 C3 C23 175.5(16) . . . . ?
C2 C3 C4 N1 2(2) . . . . ?
C23 C3 C4 N1 -175.5(18) . . . . ?
C2 C3 C4 C5 -171.0(19) . . . . ?
C23 C3 C4 C5 12(3) . . . . ?
N1 C4 C5 N2 5(2) . . . . ?
C3 C4 C5 N2 177.3(19) . . . . ?
N1 C4 C5 C6 -175.0(17) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
N2 C5 C6 C7 0(3) . . . . ?
C4 C5 C6 C7 179.4(17) . . . . ?
C5 C6 C7 C8 3(3) . . . . ?
C6 C7 C8 C9 -1(3) . . . . ?
C7 C8 C9 N2 -3(2) . . . . ?
C7 C8 C9 C10 -174.4(17) . . . . ?
N2 C9 C10 C11 163.5(19) . . . . ?
C8 C9 C10 C11 -25(3) . . . . ?
N2 C9 C10 N3 -17(2) . . . . ?
C8 C9 C10 N3 154.1(16) . . . . ?
N3 C10 C11 C12 -1(2) . . . . ?
C9 C10 C11 C12 178.5(19) . . . . ?
N3 C10 C11 C38 171(2) . . . . ?
C9 C10 C11 C38 -10(4) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C38 C11 C12 C13 -173.3(19) . . . . ?
C11 C12 C13 N3 3(2) . . . . ?
C11 C12 C13 C29 -175.6(18) . . . . ?
N1 C1 C14 C19 -86(2) . . . . ?
C2 C1 C14 C19 93(2) . . . . ?
N1 C1 C14 C15 99(2) . . . . ?
C2 C1 C14 C15 -83(2) . . . . ?
C19 C14 C15 C16 -2(2) . . . . ?
C1 C14 C15 C16 174.0(15) . . . . ?
C19 C14 C15 C20 178.6(17) . . . . ?
C1 C14 C15 C20 -5(2) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C20 C15 C16 C17 -179.7(19) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C15 C16 C17 C21 179.2(18) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C21 C17 C18 C19 179.6(17) . . . . ?
C15 C14 C19 C18 1(2) . . . . ?
C1 C14 C19 C18 -175.1(15) . . . . ?
C15 C14 C19 C22 177.3(17) . . . . ?
C1 C14 C19 C22 1(3) . . . . ?
C17 C18 C19 C14 2(3) . . . . ?
C17 C18 C19 C22 -175.1(17) . . . . ?
C4 C3 C23 C28 49(3) . . . . ?
C2 C3 C23 C28 -128(2) . . . . ?
C4 C3 C23 C24 -133(2) . . . . ?
C2 C3 C23 C24 49(3) . . . . ?
C28 C23 C24 C25 -2(3) . . . . ?
C3 C23 C24 C25 -179(2) . . . . ?
C23 C24 C25 C26 0(4) . . . . ?
C24 C25 C26 C27 1(4) . . . . ?
C25 C26 C27 C28 -1(4) . . . . ?
C24 C23 C28 C27 1(3) . . . . ?
C3 C23 C28 C27 179(2) . . . . ?
C26 C27 C28 C23 0(4) . . . . ?
N3 C13 C29 C34 76(2) . . . . ?
C12 C13 C29 C34 -106(2) . . . . ?
N3 C13 C29 C30 -109.4(19) . . . . ?
C12 C13 C29 C30 69(3) . . . . ?
C34 C29 C30 C31 1(3) . . . . ?
C13 C29 C30 C31 -174.1(17) . . . . ?
C34 C29 C30 C35 175.1(17) . . . . ?
C13 C29 C30 C35 0(2) . . . . ?
C29 C30 C31 C32 -3(3) . . . . ?
C35 C30 C31 C32 -177.8(19) . . . . ?
C30 C31 C32 C33 3(3) . . . . ?
C30 C31 C32 C36 179(2) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C36 C32 C33 C34 -176(2) . . . . ?
C30 C29 C34 C33 2(3) . . . . ?
C13 C29 C34 C33 176.7(15) . . . . ?
C30 C29 C34 C37 -179.0(17) . . . . ?
C13 C29 C34 C37 -4(3) . . . . ?
C32 C33 C34 C29 -3(3) . . . . ?
C32 C33 C34 C37 178.6(18) . . . . ?
C10 C11 C38 C43 -47(3) . . . . ?
C12 C11 C38 C43 123(2) . . . . ?
C10 C11 C38 C39 137(2) . . . . ?
C12 C11 C38 C39 -53(3) . . . . ?
C43 C38 C39 C40 1(3) . . . . ?
C11 C38 C39 C40 176.7(16) . . . . ?
C38 C39 C40 C41 -2(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C43 1(3) . . . . ?
C41 C42 C43 C38 -3(3) . . . . ?
C39 C38 C43 C42 2(3) . . . . ?
C11 C38 C43 C42 -174.3(17) . . . . ?
O1 C44 C46 O2 10(3) . . . . ?
C45 C44 C46 O2 -113(2) . . . . ?
O1 C44 C46 O3 -167.3(16) . . . . ?
C45 C44 C46 O3 69(2) . . . . ?
C3 C4 N1 C1 -1(2) . . . . ?
C5 C4 N1 C1 173.3(15) . . . . ?
C3 C4 N1 Bi1 -171.4(12) . . . . ?
C5 C4 N1 Bi1 3(2) . . . . ?
C2 C1 N1 C4 0(2) . . . . ?
C14 C1 N1 C4 178.6(17) . . . . ?
C2 C1 N1 Bi1 168.3(13) . . . . ?
C14 C1 N1 Bi1 -13(3) . . . . ?
C10 C9 N2 C5 177.3(16) . . . . ?
C8 C9 N2 C5 6(2) . . . . ?
C10 C9 N2 Bi1 4(2) . . . . ?
C8 C9 N2 Bi1 -168.1(12) . . . . ?
C6 C5 N2 C9 -4(3) . . . . ?
C4 C5 N2 C9 176.3(16) . . . . ?
C6 C5 N2 Bi1 169.5(12) . . . . ?
C4 C5 N2 Bi1 -10.3(19) . . . . ?
C12 C13 N3 C10 -3(2) . . . . ?
C29 C13 N3 C10 175.2(18) . . . . ?
C12 C13 N3 Bi1 151.4(15) . . . . ?
C29 C13 N3 Bi1 -30(3) . . . . ?
C11 C10 N3 C13 2(2) . . . . ?
C9 C10 N3 C13 -177.0(15) . . . . ?
C11 C10 N3 Bi1 -159.9(12) . . . . ?
C9 C10 N3 Bi1 20.7(19) . . . . ?
C45 C44 O1 Bi1 99.3(19) . . . . ?
C46 C44 O1 Bi1 -21(2) . . . . ?
O3 C46 O2 Bi1 178.2(16) . . . . ?
C44 C46 O2 Bi1 1(2) . . . . ?
O2 C46 O3 C47 2(3) . . . . ?
C44 C46 O3 C47 179.0(15) . . . . ?
C50 C47 O3 C46 58(2) . . . . ?
C49 C47 O3 C46 176.3(17) . . . . ?
C48 C47 O3 C46 -65(2) . . . . ?
N4 C51 C52 C53 1(2) . . . . ?
C64 C51 C52 C53 178.5(17) . . . . ?
C51 C52 C53 C54 -2(2) . . . . ?
C51 C52 C53 C73 -179.0(18) . . . . ?
C52 C53 C54 N4 2(2) . . . . ?
C73 C53 C54 N4 179.1(18) . . . . ?
C52 C53 C54 C55 -173(2) . . . . ?
C73 C53 C54 C55 4(3) . . . . ?
N4 C54 C55 N5 11(2) . . . . ?
C53 C54 C55 N5 -174.4(19) . . . . ?
N4 C54 C55 C56 -164.5(17) . . . . ?
C53 C54 C55 C56 10(3) . . . . ?
N5 C55 C56 C57 0(3) . . . . ?
C54 C55 C56 C57 175.5(18) . . . . ?
C55 C56 C57 C58 1(3) . . . . ?
C56 C57 C58 C59 -2(3) . . . . ?
C57 C58 C59 N5 1(3) . . . . ?
C57 C58 C59 C60 179.5(19) . . . . ?
N5 C59 C60 N6 0(3) . . . . ?
C58 C59 C60 N6 -178.2(18) . . . . ?
N5 C59 C60 C61 173.7(19) . . . . ?
C58 C59 C60 C61 -5(4) . . . . ?
N6 C60 C61 C62 1(2) . . . . ?
C59 C60 C61 C62 -173(2) . . . . ?
N6 C60 C61 C88 178.6(16) . . . . ?
C59 C60 C61 C88 5(3) . . . . ?
C60 C61 C62 C63 1(2) . . . . ?
C88 C61 C62 C63 -177.2(18) . . . . ?
C61 C62 C63 N6 -2(2) . . . . ?
C61 C62 C63 C79 175.8(18) . . . . ?
N4 C51 C64 C65 112(2) . . . . ?
C52 C51 C64 C65 -65(3) . . . . ?
N4 C51 C64 C69 -74(3) . . . . ?
C52 C51 C64 C69 109(2) . . . . ?
C69 C64 C65 C66 2(4) . . . . ?
C51 C64 C65 C66 176(2) . . . . ?
C69 C64 C65 C70 -178(3) . . . . ?
C51 C64 C65 C70 -4(4) . . . . ?
C64 C65 C66 C67 -1(4) . . . . ?
C70 C65 C66 C67 179(2) . . . . ?
C65 C66 C67 C68 0(4) . . . . ?
C65 C66 C67 C71 -178(2) . . . . ?
C66 C67 C68 C69 1(4) . . . . ?
C71 C67 C68 C69 179(2) . . . . ?
C65 C64 C69 C68 -2(4) . . . . ?
C51 C64 C69 C68 -175(2) . . . . ?
C65 C64 C69 C72 177(2) . . . . ?
C51 C64 C69 C72 3(3) . . . . ?
C67 C68 C69 C64 0(4) . . . . ?
C67 C68 C69 C72 -179(2) . . . . ?
C54 C53 C73 C78 59(3) . . . . ?
C52 C53 C73 C78 -124(2) . . . . ?
C54 C53 C73 C74 -127(2) . . . . ?
C52 C53 C73 C74 49(3) . . . . ?
C78 C73 C74 C75 -5(4) . . . . ?
C53 C73 C74 C75 -179(2) . . . . ?
C73 C74 C75 C76 3(4) . . . . ?
C74 C75 C76 C77 0(4) . . . . ?
C75 C76 C77 C78 -1(5) . . . . ?
C74 C73 C78 C77 4(4) . . . . ?
C53 C73 C78 C77 178(2) . . . . ?
C76 C77 C78 C73 -1(5) . . . . ?
N6 C63 C79 C84 89(2) . . . . ?
C62 C63 C79 C84 -88(3) . . . . ?
N6 C63 C79 C80 -92(2) . . . . ?
C62 C63 C79 C80 91(2) . . . . ?
C84 C79 C80 C81 -2(3) . . . . ?
C63 C79 C80 C81 178.3(16) . . . . ?
C84 C79 C80 C85 177(2) . . . . ?
C63 C79 C80 C85 -2(3) . . . . ?
C79 C80 C81 C82 2(3) . . . . ?
C85 C80 C81 C82 -178(2) . . . . ?
C80 C81 C82 C83 -1(3) . . . . ?
C80 C81 C82 C86 177(2) . . . . ?
C81 C82 C83 C84 1(3) . . . . ?
C86 C82 C83 C84 -177(2) . . . . ?
C80 C79 C84 C83 3(3) . . . . ?
C63 C79 C84 C83 -178(2) . . . . ?
C80 C79 C84 C87 -178(2) . . . . ?
C63 C79 C84 C87 1(3) . . . . ?
C82 C83 C84 C79 -2(4) . . . . ?
C82 C83 C84 C87 179(2) . . . . ?
C62 C61 C88 C89 -100(2) . . . . ?
C60 C61 C88 C89 82(3) . . . . ?
C62 C61 C88 C93 78(3) . . . . ?
C60 C61 C88 C93 -100(2) . . . . ?
C93 C88 C89 C90 3(3) . . . . ?
C61 C88 C89 C90 -179(2) . . . . ?
C88 C89 C90 C91 2(3) . . . . ?
C89 C90 C91 C92 -5(4) . . . . ?
C90 C91 C92 C93 4(4) . . . . ?
C91 C92 C93 C88 2(4) . . . . ?
C89 C88 C93 C92 -5(3) . . . . ?
C61 C88 C93 C92 177(2) . . . . ?
O4 C94 C96 O5 -33(4) . . . . ?
C95 C94 C96 O5 -161(3) . . . . ?
O4 C94 C96 O6 149(2) . . . . ?
C95 C94 C96 O6 22(4) . . . . ?
C52 C51 N4 C54 0(2) . . . . ?
C64 C51 N4 C54 -177.2(15) . . . . ?
C52 C51 N4 Bi2 -167.5(14) . . . . ?
C64 C51 N4 Bi2 15(3) . . . . ?
C53 C54 N4 C51 -2(2) . . . . ?
C55 C54 N4 C51 174.1(16) . . . . ?
C53 C54 N4 Bi2 169.3(12) . . . . ?
C55 C54 N4 Bi2 -15(2) . . . . ?
C58 C59 N5 C55 0(3) . . . . ?
C60 C59 N5 C55 -178.3(16) . . . . ?
C58 C59 N5 Bi2 -175.0(14) . . . . ?
C60 C59 N5 Bi2 6(2) . . . . ?
C56 C55 N5 C59 -1(3) . . . . ?
C54 C55 N5 C59 -176.7(16) . . . . ?
C56 C55 N5 Bi2 174.4(13) . . . . ?
C54 C55 N5 Bi2 -1(2) . . . . ?
C62 C63 N6 C60 2(2) . . . . ?
C79 C63 N6 C60 -175.7(16) . . . . ?
C62 C63 N6 Bi2 -177.6(13) . . . . ?
C79 C63 N6 Bi2 5(3) . . . . ?
C59 C60 N6 C63 173.4(17) . . . . ?
C61 C60 N6 C63 -2(2) . . . . ?
C59 C60 N6 Bi2 -7(2) . . . . ?
C61 C60 N6 Bi2 178.0(11) . . . . ?
C95 C94 O4 Bi2 -178.9(19) . . . . ?
C96 C94 O4 Bi2 51(3) . . . . ?
O5 C96 O6 C97 -3(4) . . . . ?
C94 C96 O6 C97 174(2) . . . . ?
C98 C97 O6 C96 -66(3) . . . . ?
C100 C97 O6 C96 59(3) . . . . ?
C99 C97 O6 C96 178(2) . . . . ?
N7 C101 C102 C103 -1(2) . . . . ?
C114 C101 C102 C103 -170.8(19) . . . . ?
C101 C102 C103 C104 -2(2) . . . . ?
C101 C102 C103 C123 179.9(18) . . . . ?
C102 C103 C104 N7 4(2) . . . . ?
C123 C103 C104 N7 -177.8(19) . . . . ?
C102 C103 C104 C105 173(2) . . . . ?
C123 C103 C104 C105 -9(4) . . . . ?
C103 C104 C105 N8 -170(2) . . . . ?
N7 C104 C105 N8 -1(2) . . . . ?
C103 C104 C105 C106 8(3) . . . . ?
N7 C104 C105 C106 176.4(16) . . . . ?
N8 C105 C106 C107 1(3) . . . . ?
C104 C105 C106 C107 -176.7(19) . . . . ?
C105 C106 C107 C108 0(3) . . . . ?
C106 C107 C108 C109 0(3) . . . . ?
C107 C108 C109 N8 0(3) . . . . ?
C107 C108 C109 C110 -179.5(19) . . . . ?
N8 C109 C110 N9 -15(3) . . . . ?
C108 C109 C110 N9 163.8(18) . . . . ?
N8 C109 C110 C111 175(2) . . . . ?
C108 C109 C110 C111 -6(3) . . . . ?
N9 C110 C111 C112 2(2) . . . . ?
C109 C110 C111 C112 171(2) . . . . ?
N9 C110 C111 C138 177.6(19) . . . . ?
C109 C110 C111 C138 -13(4) . . . . ?
C110 C111 C112 C113 -1(2) . . . . ?
C138 C111 C112 C113 -177.4(18) . . . . ?
C111 C112 C113 N9 0(2) . . . . ?
C111 C112 C113 C129 -176.7(19) . . . . ?
N7 C101 C114 C119 -83(2) . . . . ?
C102 C101 C114 C119 86(3) . . . . ?
N7 C101 C114 C115 95(2) . . . . ?
C102 C101 C114 C115 -96(2) . . . . ?
C119 C114 C115 C116 -1(3) . . . . ?
C101 C114 C115 C116 -179.1(18) . . . . ?
C119 C114 C115 C120 -180(2) . . . . ?
C101 C114 C115 C120 2(3) . . . . ?
C114 C115 C116 C117 0(3) . . . . ?
C120 C115 C116 C117 178(2) . . . . ?
C115 C116 C117 C118 1(3) . . . . ?
C115 C116 C117 C121 -179(2) . . . . ?
C116 C117 C118 C119 0(3) . . . . ?
C121 C117 C118 C119 180(2) . . . . ?
C117 C118 C119 C114 -1(4) . . . . ?
C117 C118 C119 C122 180(2) . . . . ?
C115 C114 C119 C118 2(3) . . . . ?
C101 C114 C119 C118 179.8(19) . . . . ?
C115 C114 C119 C122 -179(2) . . . . ?
C101 C114 C119 C122 -1(3) . . . . ?
C104 C103 C123 C128 99(3) . . . . ?
C102 C103 C123 C128 -84(3) . . . . ?
C104 C103 C123 C124 -75(3) . . . . ?
C102 C103 C123 C124 103(2) . . . . ?
C128 C123 C124 C125 1(3) . . . . ?
C103 C123 C124 C125 174(2) . . . . ?
C123 C124 C125 C126 2(4) . . . . ?
C124 C125 C126 C127 -3(4) . . . . ?
C125 C126 C127 C128 2(4) . . . . ?
C124 C123 C128 C127 -1(3) . . . . ?
C103 C123 C128 C127 -175(2) . . . . ?
C126 C127 C128 C123 0(4) . . . . ?
N9 C113 C129 C134 69(3) . . . . ?
C112 C113 C129 C134 -115(2) . . . . ?
N9 C113 C129 C130 -112(2) . . . . ?
C112 C113 C129 C130 64(3) . . . . ?
C134 C129 C130 C131 1(3) . . . . ?
C113 C129 C130 C131 -178(2) . . . . ?
C134 C129 C130 C135 178(2) . . . . ?
C113 C129 C130 C135 -1(3) . . . . ?
C129 C130 C131 C132 -1(4) . . . . ?
C135 C130 C131 C132 -178(2) . . . . ?
C130 C131 C132 C133 -1(4) . . . . ?
C130 C131 C132 C136 178(2) . . . . ?
C131 C132 C133 C134 1(3) . . . . ?
C136 C132 C133 C134 -178(2) . . . . ?
C132 C133 C134 C129 -1(3) . . . . ?
C132 C133 C134 C137 177(2) . . . . ?
C130 C129 C134 C133 0(3) . . . . ?
C113 C129 C134 C133 179(2) . . . . ?
C130 C129 C134 C137 -179(2) . . . . ?
C113 C129 C134 C137 1(3) . . . . ?
C112 C111 C138 C143 128(2) . . . . ?
C110 C111 C138 C143 -47(3) . . . . ?
C112 C111 C138 C139 -56(3) . . . . ?
C110 C111 C138 C139 129(2) . . . . ?
C143 C138 C139 C140 -4(3) . . . . ?
C111 C138 C139 C140 -180(2) . . . . ?
C138 C139 C140 C141 2(4) . . . . ?
C139 C140 C141 C142 -1(4) . . . . ?
C140 C141 C142 C143 1(4) . . . . ?
C141 C142 C143 C138 -3(5) . . . . ?
C139 C138 C143 C142 4(4) . . . . ?
C111 C138 C143 C142 180(3) . . . . ?
O7 C144 C146 O8 18(3) . . . . ?
C145 C144 C146 O8 -107(2) . . . . ?
O7 C144 C146 O9 -164.2(19) . . . . ?
C145 C144 C146 O9 72(2) . . . . ?
C103 C104 N7 C101 -5(2) . . . . ?
C105 C104 N7 C101 -175.8(15) . . . . ?
C103 C104 N7 Bi3 -176.1(13) . . . . ?
C105 C104 N7 Bi3 13(2) . . . . ?
C102 C101 N7 C104 3(2) . . . . ?
C114 C101 N7 C104 174.4(16) . . . . ?
C102 C101 N7 Bi3 172.7(13) . . . . ?
C114 C101 N7 Bi3 -16(3) . . . . ?
C108 C109 N8 C105 1(3) . . . . ?
C110 C109 N8 C105 -179.9(17) . . . . ?
C108 C109 N8 Bi3 -171.9(14) . . . . ?
C110 C109 N8 Bi3 7(2) . . . . ?
C106 C105 N8 C109 -1(3) . . . . ?
C104 C105 N8 C109 176.7(17) . . . . ?
C106 C105 N8 Bi3 171.6(12) . . . . ?
C104 C105 N8 Bi3 -11(2) . . . . ?
C112 C113 N9 C110 1(2) . . . . ?
C129 C113 N9 C110 177.9(17) . . . . ?
C112 C113 N9 Bi3 169.4(13) . . . . ?
C129 C113 N9 Bi3 -14(3) . . . . ?
C111 C110 N9 C113 -2(2) . . . . ?
C109 C110 N9 C113 -173.2(16) . . . . ?
C111 C110 N9 Bi3 -172.6(13) . . . . ?
C109 C110 N9 Bi3 16(2) . . . . ?
C145 C144 O7 Bi3 90.8(18) . . . . ?
C146 C144 O7 Bi3 -31(3) . . . . ?
O9 C146 O8 Bi3 -179(2) . . . . ?
C144 C146 O8 Bi3 -2(3) . . . . ?
O8 C146 O9 C147 9(4) . . . . ?
C144 C146 O9 C147 -169(2) . . . . ?
C149 C147 O9 C146 -69(3) . . . . ?
C150 C147 O9 C146 173(2) . . . . ?
C148 C147 O9 C146 56(3) . . . . ?
N10 C151 C152 C153 2(2) . . . . ?
C164 C151 C152 C153 174.4(18) . . . . ?
C151 C152 C153 C154 -1(2) . . . . ?
C151 C152 C153 C173 176.2(18) . . . . ?
C152 C153 C154 N10 0(2) . . . . ?
C173 C153 C154 N10 -177.0(18) . . . . ?
C152 C153 C154 C155 -171.8(19) . . . . ?
C173 C153 C154 C155 11(3) . . . . ?
N10 C154 C155 C156 -156.7(18) . . . . ?
C153 C154 C155 C156 14(3) . . . . ?
N10 C154 C155 N11 25(2) . . . . ?
C153 C154 C155 N11 -163.5(19) . . . . ?
N11 C155 C156 C157 -5(3) . . . . ?
C154 C155 C156 C157 177.3(18) . . . . ?
C155 C156 C157 C158 4(3) . . . . ?
C156 C157 C158 C159 0(3) . . . . ?
C157 C158 C159 N11 -1(3) . . . . ?
C157 C158 C159 C160 -179.7(17) . . . . ?
N11 C159 C160 N12 -7(2) . . . . ?
C158 C159 C160 N12 171.9(16) . . . . ?
N11 C159 C160 C161 179.2(18) . . . . ?
C158 C159 C160 C161 -2(3) . . . . ?
N12 C160 C161 C162 0(2) . . . . ?
C159 C160 C161 C162 174.1(18) . . . . ?
N12 C160 C161 C188 -179.9(18) . . . . ?
C159 C160 C161 C188 -5(3) . . . . ?
C160 C161 C162 C163 1(2) . . . . ?
C188 C161 C162 C163 -179.7(17) . . . . ?
C161 C162 C163 N12 -1(2) . . . . ?
C161 C162 C163 C179 178.5(19) . . . . ?
N10 C151 C164 C165 100(2) . . . . ?
C152 C151 C164 C165 -71(2) . . . . ?
N10 C151 C164 C169 -80(2) . . . . ?
C152 C151 C164 C169 108(2) . . . . ?
C169 C164 C165 C166 -1(3) . . . . ?
C151 C164 C165 C166 178.1(16) . . . . ?
C169 C164 C165 C170 178.7(16) . . . . ?
C151 C164 C165 C170 -2(3) . . . . ?
C164 C165 C166 C167 -3(3) . . . . ?
C170 C165 C166 C167 177.5(19) . . . . ?
C165 C166 C167 C168 4(3) . . . . ?
C165 C166 C167 C171 -178.9(19) . . . . ?
C166 C167 C168 C169 -3(3) . . . . ?
C171 C167 C168 C169 -179.5(18) . . . . ?
C167 C168 C169 C164 -1(3) . . . . ?
C167 C168 C169 C172 -176.8(17) . . . . ?
C165 C164 C169 C168 3(2) . . . . ?
C151 C164 C169 C168 -176.4(16) . . . . ?
C165 C164 C169 C172 178.6(16) . . . . ?
C151 C164 C169 C172 -1(2) . . . . ?
C154 C153 C173 C178 48(3) . . . . ?
C152 C153 C173 C178 -129(2) . . . . ?
C154 C153 C173 C174 -136.3(19) . . . . ?
C152 C153 C173 C174 47(3) . . . . ?
C178 C173 C174 C175 0(2) . . . . ?
C153 C173 C174 C175 -176.6(14) . . . . ?
C173 C174 C175 C176 1(2) . . . . ?
C174 C175 C176 C177 0(2) . . . . ?
C175 C176 C177 C178 -1(3) . . . . ?
C174 C173 C178 C177 -1(2) . . . . ?
C153 C173 C178 C177 175.5(15) . . . . ?
C176 C177 C178 C173 1(2) . . . . ?
N12 C163 C179 C180 -98(2) . . . . ?
C162 C163 C179 C180 83(3) . . . . ?
N12 C163 C179 C184 89(2) . . . . ?
C162 C163 C179 C184 -90(2) . . . . ?
C184 C179 C180 C181 2(2) . . . . ?
C163 C179 C180 C181 -171.6(15) . . . . ?
C184 C179 C180 C185 -179.0(16) . . . . ?
C163 C179 C180 C185 8(2) . . . . ?
C179 C180 C181 C182 -4(3) . . . . ?
C185 C180 C181 C182 177.3(17) . . . . ?
C180 C181 C182 C183 2(3) . . . . ?
C180 C181 C182 C186 178.5(18) . . . . ?
C181 C182 C183 C184 2(3) . . . . ?
C186 C182 C183 C184 -174.8(18) . . . . ?
C182 C183 C184 C179 -4(3) . . . . ?
C182 C183 C184 C187 172.8(18) . . . . ?
C180 C179 C184 C183 2(2) . . . . ?
C163 C179 C184 C183 175.2(15) . . . . ?
C180 C179 C184 C187 -174.8(16) . . . . ?
C163 C179 C184 C187 -1(2) . . . . ?
C162 C161 C188 C189 -49(3) . . . . ?
C160 C161 C188 C189 131(2) . . . . ?
C162 C161 C188 C193 127.7(19) . . . . ?
C160 C161 C188 C193 -53(3) . . . . ?
C193 C188 C189 C190 1(2) . . . . ?
C161 C188 C189 C190 177.2(16) . . . . ?
C188 C189 C190 C191 0(3) . . . . ?
C189 C190 C191 C192 -2(3) . . . . ?
C190 C191 C192 C193 2(3) . . . . ?
C191 C192 C193 C188 0(2) . . . . ?
C189 C188 C193 C192 -1(2) . . . . ?
C161 C188 C193 C192 -177.2(15) . . . . ?
O10 C194 C196 O11 -38(3) . . . . ?
C195 C194 C196 O11 -159.1(19) . . . . ?
O10 C194 C196 O12 147.3(16) . . . . ?
C195 C194 C196 O12 26(3) . . . . ?
C152 C151 N10 C154 -2(2) . . . . ?
C164 C151 N10 C154 -174.3(19) . . . . ?
C152 C151 N10 Bi4 -154.4(13) . . . . ?
C164 C151 N10 Bi4 33(3) . . . . ?
C153 C154 N10 C151 1(2) . . . . ?
C155 C154 N10 C151 174.1(15) . . . . ?
C153 C154 N10 Bi4 160.0(11) . . . . ?
C155 C154 N10 Bi4 -26.9(19) . . . . ?
C158 C159 N11 C155 0(2) . . . . ?
C160 C159 N11 C155 178.7(14) . . . . ?
C158 C159 N11 Bi4 -168.3(12) . . . . ?
C160 C159 N11 Bi4 10.2(18) . . . . ?
C156 C155 N11 C159 3(2) . . . . ?
C154 C155 N11 C159 -179.0(14) . . . . ?
C156 C155 N11 Bi4 171.5(14) . . . . ?
C154 C155 N11 Bi4 -10.4(18) . . . . ?
C162 C163 N12 C160 1(2) . . . . ?
C179 C163 N12 C160 -178.8(17) . . . . ?
C162 C163 N12 Bi4 -174.1(13) . . . . ?
C179 C163 N12 Bi4 7(3) . . . . ?
C161 C160 N12 C163 0(2) . . . . ?
C159 C160 N12 C163 -175.6(15) . . . . ?
C161 C160 N12 Bi4 175.6(11) . . . . ?
C159 C160 N12 Bi4 0.1(19) . . . . ?
C196 C194 O10 Bi4 52.5(17) . . . . ?
C195 C194 O10 Bi4 176.4(11) . . . . ?
O12 C196 O11 Bi4 -175.9(18) . . . . ?
C194 C196 O11 Bi4 10(2) . . . . ?
O11 C196 O12 C197 3(3) . . . . ?
C194 C196 O12 C197 177.5(15) . . . . ?
C200 C197 O12 C196 62(2) . . . . ?
C198 C197 O12 C196 -64(2) . . . . ?
C199 C197 O12 C196 177.6(17) . . . . ?
C201 C202 O13 C203 179(4) . . . . ?
C204 C203 O13 C202 -173(3) . . . . ?
C208 C207 O14 C206 175(5) . . . . ?
C205 C206 O14 C207 174(5) . . . . ?

_refine_diff_density_max         2.086
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.123



####################################################################### 
# 
# 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_016ZRT19
_database_code_depnum_ccdc_archive 'CCDC 2006546'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_016ZRT19            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.49 Report
RESPONSE: 
 Highest peak    0.86  at  0.3537  0.0970  0.2361  [  0.76 A from BI1 ]
 Deepest hole   -0.34  at  0.2674  0.1642  0.3505  [  1.36 A from N2 ]
 The first 7 largest residual electron densities lie nearest the heaviest
 atom in the structure, Bi.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H54 Bi N3 O'
_chemical_formula_sum            'C55 H54 Bi N3 O'
_chemical_formula_weight         981.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8753(2)
_cell_length_b                   11.8990(2)
_cell_length_c                   17.3022(3)
_cell_angle_alpha                85.316(2)
_cell_angle_beta                 88.851(2)
_cell_angle_gamma                66.559(2)
_cell_volume                     2235.40(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    48226
_cell_measurement_theta_min      4.0240
_cell_measurement_theta_max      76.1170

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    8.061
_shelx_estimated_absorpt_T_min   0.221
_shelx_estimated_absorpt_T_max   0.583
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.818
_oxdiff_exptl_absorpt_empirical_full_max 1.343
_oxdiff_exptl_absorpt_empirical_details 
;
;
_diffrn_ambient_temperature      150.01(14)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            73396
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.058
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9136
_reflns_number_gt                8907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+0.9177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9136
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0159
_refine_ls_wR_factor_ref         0.0404
_refine_ls_wR_factor_gt          0.0399
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.45733(16) 0.25594(16) 0.35090(10) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.47352(16) 0.28537(16) 0.42492(10) 0.0234(3) Uani 1 1 d . . . . .
H2 H 0.522286 0.327920 0.438236 0.028 Uiso 1 1 calc R U . . .
C3 C 0.40441(15) 0.24067(15) 0.47683(10) 0.0211(3) Uani 1 1 d . . . . .
C4 C 0.34906(15) 0.18391(15) 0.43129(10) 0.0205(3) Uani 1 1 d . . . . .
C5 C 0.27761(15) 0.11052(15) 0.44670(10) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.23781(18) 0.08248(17) 0.51944(10) 0.0263(4) Uani 1 1 d . . . . .
H6 H 0.255966 0.113313 0.564399 0.032 Uiso 1 1 calc R U . . .
C7 C 0.17167(18) 0.00928(18) 0.52520(11) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.142771 -0.008530 0.574341 0.034 Uiso 1 1 calc R U . . .
C8 C 0.14695(17) -0.03847(16) 0.46024(10) 0.0241(3) Uani 1 1 d . . . . .
H8 H 0.102032 -0.089243 0.464626 0.029 Uiso 1 1 calc R U . . .
C9 C 0.18911(15) -0.01075(15) 0.38832(10) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.17105(15) -0.05358(15) 0.31536(10) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.14290(16) -0.15094(16) 0.29452(11) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.14252(18) -0.14222(17) 0.21230(11) 0.0268(4) Uani 1 1 d . . . . .
H12 H 0.125330 -0.194838 0.180326 0.032 Uiso 1 1 calc R U . . .
C13 C 0.17149(17) -0.04387(16) 0.18667(10) 0.0232(3) Uani 1 1 d . . . . .
C14 C 0.50781(15) 0.27566(16) 0.27416(10) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.47387(17) 0.39459(17) 0.23690(11) 0.0253(4) Uani 1 1 d . . . . .
C16 C 0.51637(18) 0.40734(18) 0.16235(11) 0.0284(4) Uani 1 1 d . . . . .
H16 H 0.494320 0.487506 0.137466 0.034 Uiso 1 1 calc R U . . .
C17 C 0.58998(17) 0.30659(19) 0.12320(11) 0.0291(4) Uani 1 1 d . . . . .
C18 C 0.62527(17) 0.19065(18) 0.16153(11) 0.0284(4) Uani 1 1 d . . . . .
H18 H 0.677044 0.121078 0.135992 0.034 Uiso 1 1 calc R U . . .
C19 C 0.58669(16) 0.17330(17) 0.23684(11) 0.0249(3) Uani 1 1 d . . . . .
C20 C 0.3916(2) 0.50614(18) 0.27576(13) 0.0354(4) Uani 1 1 d . . . . .
H20A H 0.435750 0.518230 0.319457 0.053 Uiso 1 1 calc R U . . .
H20B H 0.318410 0.494495 0.294742 0.053 Uiso 1 1 calc R U . . .
H20C H 0.367110 0.578486 0.238421 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6294(2) 0.3243(2) 0.04128(12) 0.0404(5) Uani 1 1 d . . . . .
H21A H 0.675533 0.243931 0.021531 0.061 Uiso 1 1 calc R U . . .
H21B H 0.681630 0.370705 0.040748 0.061 Uiso 1 1 calc R U . . .
H21C H 0.556749 0.369791 0.008335 0.061 Uiso 1 1 calc R U . . .
C22 C 0.63602(19) 0.04583(19) 0.27774(12) 0.0340(4) Uani 1 1 d . . . . .
H22A H 0.593219 -0.001710 0.258127 0.051 Uiso 1 1 calc R U . . .
H22B H 0.622756 0.051530 0.333626 0.051 Uiso 1 1 calc R U . . .
H22C H 0.724089 0.004908 0.268025 0.051 Uiso 1 1 calc R U . . .
C23 C 0.39921(16) 0.25375(15) 0.56126(10) 0.0212(3) Uani 1 1 d . . . . .
C24 C 0.28900(16) 0.30351(17) 0.60121(11) 0.0260(4) Uani 1 1 d . . . . .
H24 H 0.213227 0.326869 0.574168 0.031 Uiso 1 1 calc R U . . .
C25 C 0.28878(18) 0.31931(18) 0.68010(11) 0.0306(4) Uani 1 1 d . . . . .
H25 H 0.213180 0.353007 0.706498 0.037 Uiso 1 1 calc R U . . .
C26 C 0.39879(19) 0.28592(19) 0.72016(11) 0.0315(4) Uani 1 1 d . . . . .
H26 H 0.398675 0.297077 0.773907 0.038 Uiso 1 1 calc R U . . .
C27 C 0.50884(18) 0.23625(19) 0.68153(11) 0.0304(4) Uani 1 1 d . . . . .
H27 H 0.584379 0.212998 0.708834 0.036 Uiso 1 1 calc R U . . .
C28 C 0.50874(17) 0.22043(17) 0.60277(11) 0.0254(3) Uani 1 1 d . . . . .
H28 H 0.584666 0.186304 0.576769 0.031 Uiso 1 1 calc R U . . .
C29 C 0.18105(18) 0.00714(16) 0.10648(10) 0.0242(3) Uani 1 1 d . . . . .
C30 C 0.07422(19) 0.09056(17) 0.06741(11) 0.0298(4) Uani 1 1 d . . . . .
C31 C 0.0845(2) 0.14011(18) -0.00661(12) 0.0364(5) Uani 1 1 d . . . . .
H31 H 0.012427 0.196487 -0.033151 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1966(2) 0.10987(19) -0.04291(11) 0.0380(5) Uani 1 1 d . . . . .
C33 C 0.3008(2) 0.02641(19) -0.00408(11) 0.0341(4) Uani 1 1 d . . . . .
H33 H 0.378145 0.004710 -0.028542 0.041 Uiso 1 1 calc R U . . .
C34 C 0.29526(19) -0.02674(18) 0.07018(11) 0.0288(4) Uani 1 1 d . . . . .
C35 C -0.0502(2) 0.1258(2) 0.10392(14) 0.0408(5) Uani 1 1 d . . . . .
H35A H -0.102176 0.211150 0.086745 0.061 Uiso 1 1 calc R U . . .
H35B H -0.041012 0.117405 0.160516 0.061 Uiso 1 1 calc R U . . .
H35C H -0.088457 0.071634 0.088250 0.061 Uiso 1 1 calc R U . . .
C36 C 0.2044(3) 0.1665(2) -0.12306(14) 0.0578(8) Uani 1 1 d . . . . .
H36A H 0.290638 0.146357 -0.135928 0.087 Uiso 1 1 calc R U . . .
H36B H 0.160278 0.255974 -0.124415 0.087 Uiso 1 1 calc R U . . .
H36C H 0.167249 0.134072 -0.160892 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4110(2) -0.1192(2) 0.10925(13) 0.0391(5) Uani 1 1 d . . . . .
H37A H 0.475422 -0.148821 0.070590 0.059 Uiso 1 1 calc R U . . .
H37B H 0.395111 -0.188532 0.133794 0.059 Uiso 1 1 calc R U . . .
H37C H 0.437789 -0.080325 0.148796 0.059 Uiso 1 1 calc R U . . .
C38 C 0.13198(16) -0.25492(16) 0.34208(11) 0.0238(3) Uani 1 1 d . . . . .
C39 C 0.05151(18) -0.30548(18) 0.31864(12) 0.0305(4) Uani 1 1 d . . . . .
H39 H -0.003540 -0.265918 0.276351 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0510(2) -0.41302(19) 0.35646(13) 0.0346(4) Uani 1 1 d . . . . .
H40 H -0.003727 -0.446727 0.339564 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1300(2) -0.47118(18) 0.41872(12) 0.0329(4) Uani 1 1 d . . . . .
H41 H 0.129918 -0.544867 0.444343 0.039 Uiso 1 1 calc R U . . .
C42 C 0.20913(18) -0.42115(17) 0.44335(11) 0.0286(4) Uani 1 1 d . . . . .
H42 H 0.262765 -0.460165 0.486364 0.034 Uiso 1 1 calc R U . . .
C43 C 0.21026(17) -0.31450(16) 0.40546(11) 0.0251(3) Uani 1 1 d . . . . .
H43 H 0.265082 -0.281225 0.422778 0.030 Uiso 1 1 calc R U . . .
C44 C 0.05072(16) 0.35054(15) 0.22361(10) 0.0217(3) Uani 1 1 d . . . . .
C45 C -0.06407(17) 0.34977(16) 0.24552(11) 0.0245(3) Uani 1 1 d . . . . .
C46 C -0.16552(17) 0.41847(18) 0.19809(12) 0.0299(4) Uani 1 1 d . . . . .
H46 H -0.243729 0.419386 0.211790 0.036 Uiso 1 1 calc R U . . .
C47 C -0.15422(19) 0.48567(19) 0.13107(12) 0.0328(4) Uani 1 1 d . . . . .
H47 H -0.224266 0.531565 0.099166 0.039 Uiso 1 1 calc R U . . .
C48 C -0.04099(19) 0.48578(19) 0.11077(11) 0.0300(4) Uani 1 1 d . . . . .
H48 H -0.034146 0.532091 0.064874 0.036 Uiso 1 1 calc R U . . .
C49 C 0.06348(17) 0.41897(16) 0.15661(10) 0.0241(3) Uani 1 1 d . . . . .
C50 C -0.07361(18) 0.27522(18) 0.31922(12) 0.0297(4) Uani 1 1 d . . . . .
H50 H -0.009488 0.190002 0.317097 0.036 Uiso 1 1 calc R U . . .
C51 C -0.0480(2) 0.3270(2) 0.39185(12) 0.0370(5) Uani 1 1 d . . . . .
H51A H 0.032590 0.331486 0.387699 0.056 Uiso 1 1 calc R U . . .
H51B H -0.048692 0.273286 0.437731 0.056 Uiso 1 1 calc R U . . .
H51C H -0.111448 0.409528 0.396626 0.056 Uiso 1 1 calc R U . . .
C52 C -0.1981(2) 0.2658(3) 0.32686(18) 0.0529(7) Uani 1 1 d . . . . .
H52A H -0.262566 0.347819 0.331400 0.079 Uiso 1 1 calc R U . . .
H52B H -0.197278 0.212327 0.373203 0.079 Uiso 1 1 calc R U . . .
H52C H -0.214154 0.231287 0.280874 0.079 Uiso 1 1 calc R U . . .
C53 C 0.18807(17) 0.41916(17) 0.13518(11) 0.0266(4) Uani 1 1 d . . . . .
H53 H 0.239304 0.396068 0.183692 0.032 Uiso 1 1 calc R U . . .
C54 C 0.25348(19) 0.3223(2) 0.07799(12) 0.0339(4) Uani 1 1 d . . . . .
H54A H 0.253687 0.242814 0.098206 0.051 Uiso 1 1 calc R U . . .
H54B H 0.338223 0.314961 0.071462 0.051 Uiso 1 1 calc R U . . .
H54C H 0.210318 0.347154 0.027774 0.051 Uiso 1 1 calc R U . . .
C55 C 0.1801(2) 0.5455(2) 0.10288(14) 0.0390(5) Uani 1 1 d . . . . .
H55A H 0.136065 0.567799 0.052934 0.058 Uiso 1 1 calc R U . . .
H55B H 0.263014 0.543081 0.095619 0.058 Uiso 1 1 calc R U . . .
H55C H 0.135945 0.606620 0.139348 0.058 Uiso 1 1 calc R U . . .
N1 N 0.38210(13) 0.19461(14) 0.35559(8) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.25174(13) 0.06372(13) 0.38302(8) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.18744(13) 0.01115(13) 0.24946(8) 0.0209(3) Uani 1 1 d . . . . .
O1 O 0.14865(11) 0.29206(11) 0.27293(7) 0.0226(2) Uani 1 1 d . . . . .
Bi1 Bi 0.29988(2) 0.12798(2) 0.26232(2) 0.01876(3) 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
C1 N1 1.358(2) . ?
C1 C2 1.391(2) . ?
C1 C14 1.485(2) . ?
C2 C3 1.415(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(2) . ?
C3 C23 1.479(2) . ?
C4 N1 1.370(2) . ?
C4 C5 1.448(2) . ?
C5 N2 1.367(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(2) . ?
C8 H8 0.9500 . ?
C9 N2 1.362(2) . ?
C9 C10 1.450(2) . ?
C10 N3 1.378(2) . ?
C10 C11 1.402(2) . ?
C11 C12 1.418(3) . ?
C11 C38 1.477(2) . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 N3 1.367(2) . ?
C13 C29 1.489(2) . ?
C14 C19 1.405(2) . ?
C14 C15 1.410(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.502(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 C21 1.509(3) . ?
C18 C19 1.399(3) . ?
C18 H18 0.9500 . ?
C19 C22 1.510(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.395(2) . ?
C23 C24 1.398(2) . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.403(3) . ?
C29 C30 1.405(3) . ?
C30 C31 1.389(3) . ?
C30 C35 1.507(3) . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(3) . ?
C32 C36 1.509(3) . ?
C33 C34 1.397(3) . ?
C33 H33 0.9500 . ?
C34 C37 1.506(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.397(3) . ?
C38 C43 1.400(3) . ?
C39 C40 1.391(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 O1 1.365(2) . ?
C44 C49 1.403(2) . ?
C44 C45 1.411(3) . ?
C45 C46 1.393(3) . ?
C45 C50 1.522(3) . ?
C46 C47 1.389(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(3) . ?
C48 H48 0.9500 . ?
C49 C53 1.519(3) . ?
C50 C52 1.528(3) . ?
C50 C51 1.531(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.527(3) . ?
C53 C54 1.535(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N1 Bi1 2.2526(14) . ?
N2 Bi1 2.3047(14) . ?
N3 Bi1 2.3031(14) . ?
O1 Bi1 2.0801(12) . ?

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
N1 C1 C2 108.53(15) . . ?
N1 C1 C14 118.63(15) . . ?
C2 C1 C14 132.81(16) . . ?
C1 C2 C3 107.85(15) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
C4 C3 C2 105.67(15) . . ?
C4 C3 C23 130.51(16) . . ?
C2 C3 C23 123.82(15) . . ?
N1 C4 C3 108.95(15) . . ?
N1 C4 C5 115.44(15) . . ?
C3 C4 C5 135.33(16) . . ?
N2 C5 C6 119.31(16) . . ?
N2 C5 C4 114.84(15) . . ?
C6 C5 C4 125.83(16) . . ?
C7 C6 C5 119.19(16) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.92(17) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.93(16) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N2 C9 C8 119.67(15) . . ?
N2 C9 C10 114.78(14) . . ?
C8 C9 C10 125.54(16) . . ?
N3 C10 C11 109.57(15) . . ?
N3 C10 C9 115.75(14) . . ?
C11 C10 C9 134.65(16) . . ?
C10 C11 C12 105.28(15) . . ?
C10 C11 C38 130.99(17) . . ?
C12 C11 C38 123.22(16) . . ?
C13 C12 C11 108.22(15) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
N3 C13 C12 108.92(16) . . ?
N3 C13 C29 120.62(15) . . ?
C12 C13 C29 130.41(16) . . ?
C19 C14 C15 119.64(16) . . ?
C19 C14 C1 119.17(16) . . ?
C15 C14 C1 121.15(16) . . ?
C16 C15 C14 118.87(17) . . ?
C16 C15 C20 120.10(18) . . ?
C14 C15 C20 121.01(17) . . ?
C17 C16 C15 122.19(18) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 118.12(17) . . ?
C18 C17 C21 121.46(19) . . ?
C16 C17 C21 120.42(19) . . ?
C17 C18 C19 121.77(17) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 119.31(17) . . ?
C18 C19 C22 119.21(17) . . ?
C14 C19 C22 121.41(17) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.02(16) . . ?
C28 C23 C3 118.88(16) . . ?
C24 C23 C3 123.03(16) . . ?
C25 C24 C23 120.91(17) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.08(18) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 119.78(17) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 119.99(17) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 121.21(17) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C34 C29 C30 120.08(17) . . ?
C34 C29 C13 120.66(17) . . ?
C30 C29 C13 119.26(17) . . ?
C31 C30 C29 118.82(19) . . ?
C31 C30 C35 119.87(19) . . ?
C29 C30 C35 121.31(18) . . ?
C32 C31 C30 122.1(2) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C33 C32 C31 118.45(19) . . ?
C33 C32 C36 121.0(2) . . ?
C31 C32 C36 120.6(2) . . ?
C32 C33 C34 121.7(2) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 118.87(19) . . ?
C33 C34 C37 119.63(19) . . ?
C29 C34 C37 121.50(17) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.01(17) . . ?
C39 C38 C11 119.67(17) . . ?
C43 C38 C11 121.89(16) . . ?
C40 C39 C38 120.83(19) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 120.24(19) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.59(18) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 C41 120.23(18) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C38 121.09(17) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
O1 C44 C49 119.64(16) . . ?
O1 C44 C45 118.50(16) . . ?
C49 C44 C45 121.59(17) . . ?
C46 C45 C44 118.05(17) . . ?
C46 C45 C50 122.27(17) . . ?
C44 C45 C50 119.68(17) . . ?
C47 C46 C45 121.09(18) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 120.01(18) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 121.15(18) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C44 118.11(17) . . ?
C48 C49 C53 121.59(17) . . ?
C44 C49 C53 120.30(16) . . ?
C45 C50 C52 112.83(18) . . ?
C45 C50 C51 111.77(16) . . ?
C52 C50 C51 109.2(2) . . ?
C45 C50 H50 107.6 . . ?
C52 C50 H50 107.6 . . ?
C51 C50 H50 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 C55 112.64(16) . . ?
C49 C53 C54 111.00(16) . . ?
C55 C53 C54 110.51(17) . . ?
C49 C53 H53 107.5 . . ?
C55 C53 H53 107.5 . . ?
C54 C53 H53 107.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C1 N1 C4 109.00(14) . . ?
C1 N1 Bi1 130.93(12) . . ?
C4 N1 Bi1 119.87(11) . . ?
C9 N2 C5 121.95(14) . . ?
C9 N2 Bi1 119.23(11) . . ?
C5 N2 Bi1 118.56(11) . . ?
C13 N3 C10 108.00(14) . . ?
C13 N3 Bi1 129.97(12) . . ?
C10 N3 Bi1 117.16(11) . . ?
C44 O1 Bi1 129.10(10) . . ?
O1 Bi1 N1 83.91(5) . . ?
O1 Bi1 N3 95.44(5) . . ?
N1 Bi1 N3 139.95(5) . . ?
O1 Bi1 N2 86.85(5) . . ?
N1 Bi1 N2 69.89(5) . . ?
N3 Bi1 N2 70.09(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
N1 C1 C2 C3 -0.4(2) . . . . ?
C14 C1 C2 C3 -178.35(18) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C23 179.58(16) . . . . ?
C2 C3 C4 N1 -0.48(19) . . . . ?
C23 C3 C4 N1 -179.44(17) . . . . ?
C2 C3 C4 C5 172.87(19) . . . . ?
C23 C3 C4 C5 -6.1(3) . . . . ?
N1 C4 C5 N2 -0.9(2) . . . . ?
C3 C4 C5 N2 -173.95(18) . . . . ?
N1 C4 C5 C6 177.25(17) . . . . ?
C3 C4 C5 C6 4.2(3) . . . . ?
N2 C5 C6 C7 -0.9(3) . . . . ?
C4 C5 C6 C7 -178.95(17) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C8 C9 N2 -1.0(3) . . . . ?
C7 C8 C9 C10 179.87(17) . . . . ?
N2 C9 C10 N3 -17.4(2) . . . . ?
C8 C9 C10 N3 161.79(16) . . . . ?
N2 C9 C10 C11 160.50(19) . . . . ?
C8 C9 C10 C11 -20.3(3) . . . . ?
N3 C10 C11 C12 -0.2(2) . . . . ?
C9 C10 C11 C12 -178.16(19) . . . . ?
N3 C10 C11 C38 171.59(18) . . . . ?
C9 C10 C11 C38 -6.4(3) . . . . ?
C10 C11 C12 C13 0.9(2) . . . . ?
C38 C11 C12 C13 -171.68(17) . . . . ?
C11 C12 C13 N3 -1.3(2) . . . . ?
C11 C12 C13 C29 -178.57(18) . . . . ?
N1 C1 C14 C19 -63.6(2) . . . . ?
C2 C1 C14 C19 114.2(2) . . . . ?
N1 C1 C14 C15 113.68(19) . . . . ?
C2 C1 C14 C15 -68.5(3) . . . . ?
C19 C14 C15 C16 2.2(3) . . . . ?
C1 C14 C15 C16 -175.10(16) . . . . ?
C19 C14 C15 C20 -178.84(18) . . . . ?
C1 C14 C15 C20 3.9(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C20 C15 C16 C17 -178.24(19) . . . . ?
C15 C16 C17 C18 -2.5(3) . . . . ?
C15 C16 C17 C21 177.36(19) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C21 C17 C18 C19 -178.49(19) . . . . ?
C17 C18 C19 C14 1.5(3) . . . . ?
C17 C18 C19 C22 -175.36(18) . . . . ?
C15 C14 C19 C18 -3.3(3) . . . . ?
C1 C14 C19 C18 174.08(16) . . . . ?
C15 C14 C19 C22 173.49(17) . . . . ?
C1 C14 C19 C22 -9.2(3) . . . . ?
C4 C3 C23 C28 129.5(2) . . . . ?
C2 C3 C23 C28 -49.3(2) . . . . ?
C4 C3 C23 C24 -53.6(3) . . . . ?
C2 C3 C23 C24 127.6(2) . . . . ?
C28 C23 C24 C25 0.0(3) . . . . ?
C3 C23 C24 C25 -176.93(17) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C23 0.0(3) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
C3 C23 C28 C27 176.96(17) . . . . ?
N3 C13 C29 C34 86.4(2) . . . . ?
C12 C13 C29 C34 -96.6(2) . . . . ?
N3 C13 C29 C30 -93.2(2) . . . . ?
C12 C13 C29 C30 83.8(3) . . . . ?
C34 C29 C30 C31 -1.3(3) . . . . ?
C13 C29 C30 C31 178.33(17) . . . . ?
C34 C29 C30 C35 178.12(18) . . . . ?
C13 C29 C30 C35 -2.3(3) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C35 C30 C31 C32 -179.4(2) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C30 C31 C32 C36 -179.4(2) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C36 C32 C33 C34 179.9(2) . . . . ?
C32 C33 C34 C29 -1.0(3) . . . . ?
C32 C33 C34 C37 178.7(2) . . . . ?
C30 C29 C34 C33 1.8(3) . . . . ?
C13 C29 C34 C33 -177.83(17) . . . . ?
C30 C29 C34 C37 -177.88(18) . . . . ?
C13 C29 C34 C37 2.5(3) . . . . ?
C10 C11 C38 C39 150.0(2) . . . . ?
C12 C11 C38 C39 -39.5(3) . . . . ?
C10 C11 C38 C43 -37.6(3) . . . . ?
C12 C11 C38 C43 132.86(19) . . . . ?
C43 C38 C39 C40 -1.1(3) . . . . ?
C11 C38 C39 C40 171.54(19) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C41 C42 C43 C38 0.2(3) . . . . ?
C39 C38 C43 C42 0.7(3) . . . . ?
C11 C38 C43 C42 -171.75(17) . . . . ?
O1 C44 C45 C46 174.56(15) . . . . ?
C49 C44 C45 C46 0.6(3) . . . . ?
O1 C44 C45 C50 -5.4(2) . . . . ?
C49 C44 C45 C50 -179.32(16) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
C50 C45 C46 C47 -179.96(18) . . . . ?
C45 C46 C47 C48 -0.5(3) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C47 C48 C49 C44 0.6(3) . . . . ?
C47 C48 C49 C53 -179.56(18) . . . . ?
O1 C44 C49 C48 -174.85(16) . . . . ?
C45 C44 C49 C48 -1.0(3) . . . . ?
O1 C44 C49 C53 5.3(2) . . . . ?
C45 C44 C49 C53 179.21(16) . . . . ?
C46 C45 C50 C52 10.3(3) . . . . ?
C44 C45 C50 C52 -169.78(19) . . . . ?
C46 C45 C50 C51 -113.3(2) . . . . ?
C44 C45 C50 C51 66.7(2) . . . . ?
C48 C49 C53 C55 39.4(2) . . . . ?
C44 C49 C53 C55 -140.79(18) . . . . ?
C48 C49 C53 C54 -85.1(2) . . . . ?
C44 C49 C53 C54 94.7(2) . . . . ?
C2 C1 N1 C4 0.1(2) . . . . ?
C14 C1 N1 C4 178.39(15) . . . . ?
C2 C1 N1 Bi1 174.85(12) . . . . ?
C14 C1 N1 Bi1 -6.9(2) . . . . ?
C3 C4 N1 C1 0.3(2) . . . . ?
C5 C4 N1 C1 -174.57(15) . . . . ?
C3 C4 N1 Bi1 -175.18(11) . . . . ?
C5 C4 N1 Bi1 10.0(2) . . . . ?
C8 C9 N2 C5 1.6(2) . . . . ?
C10 C9 N2 C5 -179.18(15) . . . . ?
C8 C9 N2 Bi1 -172.51(12) . . . . ?
C10 C9 N2 Bi1 6.72(19) . . . . ?
C6 C5 N2 C9 -0.7(2) . . . . ?
C4 C5 N2 C9 177.64(15) . . . . ?
C6 C5 N2 Bi1 173.48(13) . . . . ?
C4 C5 N2 Bi1 -8.23(19) . . . . ?
C12 C13 N3 C10 1.2(2) . . . . ?
C29 C13 N3 C10 178.77(16) . . . . ?
C12 C13 N3 Bi1 155.17(13) . . . . ?
C29 C13 N3 Bi1 -27.2(2) . . . . ?
C11 C10 N3 C13 -0.6(2) . . . . ?
C9 C10 N3 C13 177.79(15) . . . . ?
C11 C10 N3 Bi1 -158.42(11) . . . . ?
C9 C10 N3 Bi1 19.99(19) . . . . ?
C49 C44 O1 Bi1 -78.29(19) . . . . ?
C45 C44 O1 Bi1 107.63(16) . . . . ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_027ZRT19
_database_code_depnum_ccdc_archive 'CCDC 2006550'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_027ZRT19            
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi2       1.65 eA-3  
RESPONSE: The largest residual electron densities (Q1-5) are all sited
near to the heaviest atoms (Bi) in the structure. The are not in locations
which indicate wrongly assigned or misassigned atoms. A Gaussian absorption
correction has been applied to this structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H48 Bi N3 O3'
_chemical_formula_sum            'C49 H48 Bi N3 O3'
_chemical_formula_weight         935.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1641(4)
_cell_length_b                   17.9448(4)
_cell_length_c                   17.9851(4)
_cell_angle_alpha                101.318(2)
_cell_angle_beta                 113.562(2)
_cell_angle_gamma                97.502(2)
_cell_volume                     4278.19(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25930
_cell_measurement_theta_min      2.5770
_cell_measurement_theta_max      76.8490

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    8.430
_shelx_estimated_absorpt_T_min   0.233
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            68712
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17478
_reflns_number_gt                14409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17478
_refine_ls_number_parameters     1027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8848(4) 0.1589(3) 0.8477(3) 0.0340(9) Uani 1 1 d . . . . .
C2 C 0.8304(4) 0.1133(3) 0.8763(3) 0.0366(10) Uani 1 1 d . . . . .
H2 H 0.856421 0.097857 0.926959 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7303(4) 0.0939(2) 0.8171(3) 0.0307(9) Uani 1 1 d . . . . .
C4 C 0.7270(3) 0.1295(2) 0.7531(3) 0.0272(8) Uani 1 1 d . . . . .
C5 C 0.6475(3) 0.1430(2) 0.6831(3) 0.0270(8) Uani 1 1 d . . . . .
C6 C 0.5469(3) 0.1103(2) 0.6535(3) 0.0298(9) Uani 1 1 d . . . . .
H6 H 0.525986 0.071546 0.675984 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4780(4) 0.1346(3) 0.5911(3) 0.0310(9) Uani 1 1 d . . . . .
H7 H 0.409361 0.113467 0.571580 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5094(4) 0.1901(2) 0.5569(3) 0.0311(9) Uani 1 1 d . . . . .
H8 H 0.462218 0.207520 0.514750 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6091(4) 0.2196(2) 0.5847(3) 0.0280(8) Uani 1 1 d . . . . .
C10 C 0.6507(4) 0.2795(2) 0.5558(3) 0.0280(8) Uani 1 1 d . . . . .
C11 C 0.6055(4) 0.3185(2) 0.4948(3) 0.0286(8) Uani 1 1 d . . . . .
C12 C 0.6834(4) 0.3764(2) 0.5029(3) 0.0297(9) Uani 1 1 d . . . . .
H12 H 0.676734 0.413764 0.471347 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7717(4) 0.3703(2) 0.5644(3) 0.0298(9) Uani 1 1 d . . . . .
C14 C 0.9902(4) 0.2005(3) 0.8894(3) 0.0329(9) Uani 1 1 d . . . . .
C15 C 1.0220(4) 0.2650(3) 0.9610(3) 0.0372(10) Uani 1 1 d . . . . .
C16 C 1.1206(4) 0.3056(3) 1.0011(3) 0.0434(11) Uani 1 1 d . . . . .
H16 H 1.141919 0.348730 1.049315 0.052 Uiso 1 1 calc R U . . .
C17 C 1.1892(4) 0.2846(3) 0.9720(4) 0.0435(12) Uani 1 1 d . . . . .
C18 C 1.1562(4) 0.2221(3) 0.9006(4) 0.0418(11) Uani 1 1 d . . . . .
H18 H 1.201592 0.208053 0.879300 0.050 Uiso 1 1 calc R U . . .
C19 C 1.0571(4) 0.1792(3) 0.8589(3) 0.0377(10) Uani 1 1 d . . . . .
C20 C 0.9502(5) 0.2912(4) 0.9933(4) 0.0558(15) Uani 1 1 d . . . . .
H20A H 0.984574 0.337998 1.041129 0.084 Uiso 1 1 calc R U . . .
H20B H 0.923189 0.249420 1.011400 0.084 Uiso 1 1 calc R U . . .
H20C H 0.896166 0.303366 0.948179 0.084 Uiso 1 1 calc R U . . .
C21 C 1.2965(5) 0.3289(4) 1.0174(5) 0.0601(17) Uani 1 1 d . . . . .
H21A H 1.332764 0.306312 1.062652 0.090 Uiso 1 1 calc R U . . .
H21B H 1.300496 0.383909 1.041442 0.090 Uiso 1 1 calc R U . . .
H21C H 1.325643 0.325250 0.977378 0.090 Uiso 1 1 calc R U . . .
C22 C 1.0282(5) 0.1109(4) 0.7831(4) 0.0517(14) Uani 1 1 d . . . . .
H22A H 1.009156 0.062319 0.795837 0.078 Uiso 1 1 calc R U . . .
H22B H 1.084429 0.108771 0.769496 0.078 Uiso 1 1 calc R U . . .
H22C H 0.972258 0.117188 0.734893 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6482(4) 0.0519(2) 0.8288(3) 0.0303(9) Uani 1 1 d . . . . .
C24 C 0.6324(4) 0.0833(3) 0.8982(3) 0.0351(10) Uani 1 1 d . . . . .
H24 H 0.674851 0.130989 0.937634 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5543(4) 0.0456(3) 0.9107(3) 0.0404(11) Uani 1 1 d . . . . .
H25 H 0.542776 0.068347 0.957368 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4943(4) -0.0251(3) 0.8544(4) 0.0453(12) Uani 1 1 d . . . . .
H26 H 0.441070 -0.050596 0.862305 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5111(4) -0.0586(3) 0.7870(3) 0.0436(12) Uani 1 1 d . . . . .
H27 H 0.471030 -0.107898 0.749662 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5871(4) -0.0199(3) 0.7740(3) 0.0364(10) Uani 1 1 d . . . . .
H28 H 0.597632 -0.042860 0.726847 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8728(4) 0.4147(3) 0.5878(3) 0.0315(9) Uani 1 1 d . . . . .
C30 C 0.9001(4) 0.4954(3) 0.6268(3) 0.0363(10) Uani 1 1 d . . . . .
C31 C 0.9925(5) 0.5379(3) 0.6419(4) 0.0441(12) Uani 1 1 d . . . . .
H31 H 1.011189 0.592415 0.668421 0.053 Uiso 1 1 calc R U . . .
C32 C 1.0582(5) 0.5024(3) 0.6192(4) 0.0463(12) Uani 1 1 d . . . . .
C33 C 1.0293(5) 0.4233(3) 0.5815(4) 0.0440(12) Uani 1 1 d . . . . .
H33 H 1.073601 0.398023 0.566762 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9369(4) 0.3788(3) 0.5641(3) 0.0378(10) Uani 1 1 d . . . . .
C35 C 0.8342(5) 0.5387(3) 0.6543(4) 0.0463(12) Uani 1 1 d . . . . .
H35A H 0.869883 0.565727 0.714562 0.069 Uiso 1 1 calc R U . . .
H35B H 0.774490 0.501328 0.643858 0.069 Uiso 1 1 calc R U . . .
H35C H 0.815534 0.576905 0.622144 0.069 Uiso 1 1 calc R U . . .
C36 C 1.1581(6) 0.5503(4) 0.6367(6) 0.067(2) Uani 1 1 d . . . . .
H36A H 1.210283 0.525464 0.666704 0.101 Uiso 1 1 calc R U . . .
H36B H 1.169181 0.603132 0.671521 0.101 Uiso 1 1 calc R U . . .
H36C H 1.159336 0.553175 0.583295 0.101 Uiso 1 1 calc R U . . .
C37 C 0.9090(5) 0.2926(3) 0.5166(4) 0.0482(13) Uani 1 1 d . . . . .
H37A H 0.922053 0.261042 0.556885 0.072 Uiso 1 1 calc R U . . .
H37B H 0.948358 0.283751 0.485222 0.072 Uiso 1 1 calc R U . . .
H37C H 0.838534 0.277662 0.477230 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5040(4) 0.3029(2) 0.4294(3) 0.0293(9) Uani 1 1 d . . . . .
C39 C 0.4550(4) 0.3637(3) 0.4174(3) 0.0367(10) Uani 1 1 d . . . . .
H39 H 0.485466 0.414151 0.455928 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3627(4) 0.3514(3) 0.3503(4) 0.0444(12) Uani 1 1 d . . . . .
H40 H 0.331064 0.393513 0.342996 0.053 Uiso 1 1 calc R U . . .
C41 C 0.3167(5) 0.2783(4) 0.2941(4) 0.0495(13) Uani 1 1 d . . . . .
H41 H 0.253572 0.269971 0.248261 0.059 Uiso 1 1 calc R U . . .
C42 C 0.3633(5) 0.2172(3) 0.3050(3) 0.0452(12) Uani 1 1 d . . . . .
H42 H 0.331653 0.166719 0.266673 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4558(4) 0.2291(3) 0.3715(3) 0.0345(10) Uani 1 1 d . . . . .
H43 H 0.486959 0.186663 0.377930 0.041 Uiso 1 1 calc R U . . .
C44 C 0.8833(6) 0.4014(4) 0.8104(5) 0.072(3) Uani 1 1 d . . . . .
H44 H 0.841914 0.419027 0.760975 0.086 Uiso 1 1 calc R U . . .
C45 C 0.8737(6) 0.4581(4) 0.8815(5) 0.072(2) Uani 1 1 d . . . . .
H45A H 0.804043 0.450180 0.870731 0.107 Uiso 1 1 calc R U . . .
H45B H 0.898620 0.511998 0.883517 0.107 Uiso 1 1 calc R U . . .
H45C H 0.912380 0.448107 0.935545 0.107 Uiso 1 1 calc R U . . .
C46 C 0.9779(5) 0.4191(3) 0.8090(4) 0.0501(14) Uani 1 1 d . . . . .
C47 C 1.1341(5) 0.5080(3) 0.8490(5) 0.0530(15) Uani 1 1 d . . . . .
H47 H 1.129558 0.481971 0.792601 0.064 Uiso 1 1 calc R U . . .
C48 C 1.2004(6) 0.4759(4) 0.9158(5) 0.0621(17) Uani 1 1 d . . . . .
H48A H 1.202990 0.501325 0.970338 0.093 Uiso 1 1 calc R U . . .
H48B H 1.267050 0.485875 0.918975 0.093 Uiso 1 1 calc R U . . .
H48C H 1.174419 0.419451 0.901822 0.093 Uiso 1 1 calc R U . . .
C49 C 1.1615(5) 0.5954(4) 0.8669(6) 0.066(2) Uani 1 1 d . . . . .
H49A H 1.172298 0.619765 0.924542 0.099 Uiso 1 1 calc R U . . .
H49B H 1.107831 0.612638 0.826933 0.099 Uiso 1 1 calc R U . . .
H49C H 1.222253 0.610740 0.860933 0.099 Uiso 1 1 calc R U . . .
N1 N 0.8214(3) 0.1682(2) 0.7723(2) 0.0308(8) Uani 1 1 d . . . . .
N2 N 0.6772(3) 0.19526(19) 0.6461(2) 0.0267(7) Uani 1 1 d . . . . .
N3 N 0.7509(3) 0.3110(2) 0.5975(2) 0.0320(8) Uani 1 1 d . . . . .
O1 O 0.8349(3) 0.3310(2) 0.7888(2) 0.0386(8) Uani 1 1 d . . . . .
O2 O 1.0022(3) 0.3686(2) 0.7721(3) 0.0465(9) Uani 1 1 d . . . . .
O3 O 1.0345(4) 0.4914(2) 0.8494(4) 0.0625(13) Uani 1 1 d . . . . .
Bi1 Bi 0.84471(2) 0.24924(2) 0.69544(2) 0.02721(5) Uani 1 1 d . . . . .
C50 C 0.7967(4) 0.0212(2) 0.3580(3) 0.0309(9) Uani 1 1 d . . . . .
C51 C 0.8529(4) 0.0862(2) 0.3539(3) 0.0336(9) Uani 1 1 d . . . . .
H51 H 0.894274 0.130441 0.399788 0.040 Uiso 1 1 calc R U . . .
C52 C 0.8376(4) 0.0750(2) 0.2689(3) 0.0293(9) Uani 1 1 d . . . . .
C53 C 0.7712(4) 0.0016(2) 0.2254(3) 0.0283(8) Uani 1 1 d . . . . .
C54 C 0.7264(3) -0.0454(2) 0.1378(3) 0.0257(8) Uani 1 1 d . . . . .
C55 C 0.7511(4) -0.0297(2) 0.0747(3) 0.0304(9) Uani 1 1 d . . . . .
H55 H 0.802996 0.013625 0.087467 0.036 Uiso 1 1 calc R U . . .
C56 C 0.6993(4) -0.0779(3) -0.0067(3) 0.0334(10) Uani 1 1 d . . . . .
H56 H 0.715035 -0.067069 -0.050138 0.040 Uiso 1 1 calc R U . . .
C57 C 0.6243(4) -0.1422(3) -0.0253(3) 0.0318(9) Uani 1 1 d . . . . .
H57 H 0.586805 -0.174110 -0.081555 0.038 Uiso 1 1 calc R U . . .
C58 C 0.6053(3) -0.1587(2) 0.0399(3) 0.0269(8) Uani 1 1 d . . . . .
C59 C 0.5378(3) -0.2280(2) 0.0307(3) 0.0261(8) Uani 1 1 d . . . . .
C60 C 0.4688(3) -0.2881(2) -0.0407(2) 0.0265(8) Uani 1 1 d . . . . .
C61 C 0.4357(3) -0.3463(2) -0.0099(3) 0.0277(8) Uani 1 1 d . . . . .
H61 H 0.389654 -0.394756 -0.042848 0.033 Uiso 1 1 calc R U . . .
C62 C 0.4825(3) -0.3201(2) 0.0782(3) 0.0265(8) Uani 1 1 d . . . . .
C63 C 0.7924(4) 0.0040(2) 0.4346(2) 0.0296(9) Uani 1 1 d . . . . .
C64 C 0.8478(4) -0.0462(3) 0.4717(3) 0.0329(9) Uani 1 1 d . . . . .
C65 C 0.8452(4) -0.0608(3) 0.5443(3) 0.0393(11) Uani 1 1 d . . . . .
H65 H 0.882891 -0.094793 0.569954 0.047 Uiso 1 1 calc R U . . .
C66 C 0.7887(5) -0.0269(3) 0.5803(3) 0.0413(12) Uani 1 1 d . . . . .
C67 C 0.7351(4) 0.0231(3) 0.5422(3) 0.0391(11) Uani 1 1 d . . . . .
H67 H 0.696373 0.046696 0.566001 0.047 Uiso 1 1 calc R U . . .
C68 C 0.7361(4) 0.0399(3) 0.4700(3) 0.0349(10) Uani 1 1 d . . . . .
C69 C 0.9107(4) -0.0841(3) 0.4362(3) 0.0429(12) Uani 1 1 d . . . . .
H69A H 0.952652 -0.109127 0.476307 0.064 Uiso 1 1 calc R U . . .
H69B H 0.952521 -0.044328 0.426537 0.064 Uiso 1 1 calc R U . . .
H69C H 0.868005 -0.123537 0.382762 0.064 Uiso 1 1 calc R U . . .
C70 C 0.7842(6) -0.0478(4) 0.6565(4) 0.0579(17) Uani 1 1 d . . . . .
H70A H 0.721285 -0.084765 0.638827 0.087 Uiso 1 1 calc R U . . .
H70B H 0.789266 -0.000399 0.697268 0.087 Uiso 1 1 calc R U . . .
H70C H 0.839101 -0.071811 0.682721 0.087 Uiso 1 1 calc R U . . .
C71 C 0.6758(5) 0.0941(3) 0.4314(3) 0.0471(13) Uani 1 1 d . . . . .
H71A H 0.610927 0.082285 0.431531 0.071 Uiso 1 1 calc R U . . .
H71B H 0.667006 0.087049 0.373190 0.071 Uiso 1 1 calc R U . . .
H71C H 0.710000 0.148247 0.464116 0.071 Uiso 1 1 calc R U . . .
C72 C 0.8841(4) 0.1336(2) 0.2398(3) 0.0330(9) Uani 1 1 d . . . . .
C73 C 0.9838(4) 0.1731(3) 0.2889(3) 0.0442(12) Uani 1 1 d . . . . .
H73 H 1.021651 0.159602 0.338757 0.053 Uiso 1 1 calc R U . . .
C74 C 1.0274(5) 0.2307(4) 0.2660(4) 0.0543(15) Uani 1 1 d . . . . .
H74 H 1.094792 0.256872 0.300323 0.065 Uiso 1 1 calc R U . . .
C75 C 0.9738(5) 0.2511(4) 0.1933(4) 0.0546(15) Uani 1 1 d . . . . .
H75 H 1.004330 0.290769 0.177396 0.066 Uiso 1 1 calc R U . . .
C76 C 0.8752(5) 0.2132(3) 0.1441(3) 0.0447(12) Uani 1 1 d . . . . .
H76 H 0.838124 0.227025 0.094226 0.054 Uiso 1 1 calc R U . . .
C77 C 0.8304(4) 0.1553(3) 0.1669(3) 0.0362(10) Uani 1 1 d . . . . .
H77 H 0.762702 0.129998 0.132729 0.043 Uiso 1 1 calc R U . . .
C78 C 0.4649(4) -0.3568(2) 0.1392(3) 0.0272(8) Uani 1 1 d . . . . .
C79 C 0.5057(4) -0.4195(2) 0.1624(3) 0.0333(10) Uani 1 1 d . . . . .
C80 C 0.4887(4) -0.4497(3) 0.2223(3) 0.0375(11) Uani 1 1 d . . . . .
H80 H 0.516157 -0.492102 0.237626 0.045 Uiso 1 1 calc R U . . .
C81 C 0.4326(5) -0.4194(3) 0.2601(3) 0.0400(11) Uani 1 1 d . . . . .
C82 C 0.3894(4) -0.3591(3) 0.2345(3) 0.0345(9) Uani 1 1 d . . . . .
H82 H 0.349425 -0.338712 0.259018 0.041 Uiso 1 1 calc R U . . .
C83 C 0.4037(4) -0.3284(2) 0.1744(3) 0.0299(9) Uani 1 1 d . . . . .
C84 C 0.5653(5) -0.4563(3) 0.1219(3) 0.0455(13) Uani 1 1 d . . . . .
H84A H 0.622470 -0.467355 0.164989 0.068 Uiso 1 1 calc R U . . .
H84B H 0.588259 -0.420223 0.095418 0.068 Uiso 1 1 calc R U . . .
H84C H 0.523925 -0.505049 0.078969 0.068 Uiso 1 1 calc R U . . .
C85 C 0.4131(6) -0.4523(4) 0.3250(4) 0.0586(17) Uani 1 1 d . . . . .
H85A H 0.351887 -0.493403 0.296586 0.088 Uiso 1 1 calc R U . . .
H85B H 0.406483 -0.410519 0.365173 0.088 Uiso 1 1 calc R U . . .
H85C H 0.468395 -0.474357 0.355169 0.088 Uiso 1 1 calc R U . . .
C86 C 0.3518(4) -0.2665(3) 0.1451(3) 0.0372(10) Uani 1 1 d . . . . .
H86A H 0.292411 -0.270033 0.154781 0.056 Uiso 1 1 calc R U . . .
H86B H 0.332882 -0.274215 0.084758 0.056 Uiso 1 1 calc R U . . .
H86C H 0.396263 -0.214827 0.176622 0.056 Uiso 1 1 calc R U . . .
C87 C 0.4316(3) -0.2874(2) -0.1302(2) 0.0265(8) Uani 1 1 d . . . . .
C88 C 0.4525(4) -0.3375(3) -0.1871(3) 0.0350(10) Uani 1 1 d . . . . .
H88 H 0.491263 -0.373710 -0.169089 0.042 Uiso 1 1 calc R U . . .
C89 C 0.4163(4) -0.3346(3) -0.2712(3) 0.0406(11) Uani 1 1 d . . . . .
H89 H 0.431124 -0.368835 -0.309756 0.049 Uiso 1 1 calc R U . . .
C90 C 0.3594(4) -0.2826(3) -0.2986(3) 0.0370(10) Uani 1 1 d . . . . .
H90 H 0.335197 -0.280973 -0.355701 0.044 Uiso 1 1 calc R U . . .
C91 C 0.3379(4) -0.2329(3) -0.2422(3) 0.0393(11) Uani 1 1 d . . . . .
H91 H 0.298403 -0.197228 -0.260595 0.047 Uiso 1 1 calc R U . . .
C92 C 0.3740(4) -0.2352(3) -0.1587(3) 0.0352(10) Uani 1 1 d . . . . .
H92 H 0.359319 -0.200601 -0.120296 0.042 Uiso 1 1 calc R U . . .
C93 C 0.7418(4) -0.2694(3) 0.2619(3) 0.0383(11) Uani 1 1 d . . . . .
H93 H 0.692850 -0.307409 0.207437 0.046 Uiso 1 1 calc R U . . .
C94 C 0.8402(5) -0.2909(4) 0.2839(4) 0.0527(14) Uani 1 1 d . . . . .
H94A H 0.863121 -0.283678 0.241434 0.079 Uiso 1 1 calc R U . . .
H94B H 0.832983 -0.345644 0.285145 0.079 Uiso 1 1 calc R U . . .
H94C H 0.888466 -0.257313 0.339422 0.079 Uiso 1 1 calc R U . . .
C95 C 0.7018(4) -0.2725(3) 0.3272(3) 0.0378(11) Uani 1 1 d . . . . .
C96 C 0.6847(5) -0.3345(3) 0.4282(3) 0.0424(12) Uani 1 1 d . . . . .
H96 H 0.613599 -0.332025 0.402858 0.051 Uiso 1 1 calc R U . . .
C97 C 0.7415(5) -0.2701(4) 0.5083(4) 0.0534(15) Uani 1 1 d . . . . .
H97A H 0.811117 -0.272851 0.532951 0.080 Uiso 1 1 calc R U . . .
H97B H 0.713893 -0.275799 0.548227 0.080 Uiso 1 1 calc R U . . .
H97C H 0.736776 -0.219480 0.496101 0.080 Uiso 1 1 calc R U . . .
C98 C 0.6927(6) -0.4153(3) 0.4400(4) 0.0526(15) Uani 1 1 d . . . . .
H98A H 0.658124 -0.454431 0.385056 0.079 Uiso 1 1 calc R U . . .
H98B H 0.662582 -0.426490 0.476896 0.079 Uiso 1 1 calc R U . . .
H98C H 0.762540 -0.417227 0.465570 0.079 Uiso 1 1 calc R U . . .
N4 N 0.7480(3) -0.0301(2) 0.2804(2) 0.0294(7) Uani 1 1 d . . . . .
N5 N 0.6550(3) -0.11004(19) 0.1192(2) 0.0254(7) Uani 1 1 d . . . . .
N6 N 0.5446(3) -0.2481(2) 0.1035(2) 0.0277(7) Uani 1 1 d . . . . .
O4 O 0.7488(3) -0.19448(18) 0.24896(19) 0.0311(6) Uani 1 1 d . . . . .
O5 O 0.6481(3) -0.2310(2) 0.3366(2) 0.0422(8) Uani 1 1 d . . . . .
O7 O 0.7272(3) -0.3259(2) 0.3679(2) 0.0431(9) Uani 1 1 d . . . . .
Bi2 Bi 0.62790(2) -0.14518(2) 0.22627(2) 0.02502(5) 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
C1 N1 1.370(6) . ?
C1 C2 1.395(7) . ?
C1 C14 1.477(7) . ?
C2 C3 1.409(7) . ?
C3 C4 1.409(6) . ?
C3 C23 1.480(6) . ?
C4 N1 1.379(6) . ?
C4 C5 1.442(6) . ?
C5 N2 1.377(5) . ?
C5 C6 1.396(6) . ?
C6 C7 1.384(6) . ?
C7 C8 1.396(6) . ?
C8 C9 1.378(7) . ?
C9 N2 1.369(5) . ?
C9 C10 1.459(6) . ?
C10 N3 1.373(6) . ?
C10 C11 1.410(6) . ?
C11 C12 1.407(6) . ?
C11 C38 1.464(6) . ?
C12 C13 1.389(6) . ?
C13 N3 1.376(5) . ?
C13 C29 1.482(6) . ?
C14 C19 1.394(7) . ?
C14 C15 1.415(7) . ?
C15 C16 1.391(8) . ?
C15 C20 1.508(8) . ?
C16 C17 1.399(8) . ?
C17 C18 1.390(8) . ?
C17 C21 1.513(8) . ?
C18 C19 1.408(8) . ?
C19 C22 1.509(7) . ?
C23 C24 1.389(7) . ?
C23 C28 1.398(6) . ?
C24 C25 1.405(7) . ?
C25 C26 1.386(8) . ?
C26 C27 1.377(9) . ?
C27 C28 1.391(8) . ?
C29 C34 1.389(7) . ?
C29 C30 1.406(6) . ?
C30 C31 1.397(8) . ?
C30 C35 1.513(7) . ?
C31 C32 1.398(9) . ?
C32 C33 1.374(8) . ?
C32 C36 1.518(8) . ?
C33 C34 1.400(8) . ?
C34 C37 1.523(6) . ?
C38 C39 1.401(6) . ?
C38 C43 1.403(6) . ?
C39 C40 1.389(7) . ?
C40 C41 1.381(9) . ?
C41 C42 1.383(8) . ?
C42 C43 1.387(7) . ?
C44 O1 1.275(7) . ?
C44 C46 1.439(9) . ?
C44 C45 1.538(8) . ?
C46 O2 1.203(7) . ?
C46 O3 1.337(7) . ?
C47 C48 1.498(9) . ?
C47 C49 1.504(8) . ?
C47 O3 1.504(8) . ?
N1 Bi1 2.279(4) . ?
N2 Bi1 2.323(4) . ?
N3 Bi1 2.352(4) . ?
O1 Bi1 2.070(3) . ?
O2 Bi1 2.658(4) . ?
C50 N4 1.355(5) . ?
C50 C51 1.384(7) . ?
C50 C63 1.494(6) . ?
C51 C52 1.421(6) . ?
C52 C53 1.407(6) . ?
C52 C72 1.481(6) . ?
C53 N4 1.368(6) . ?
C53 C54 1.458(5) . ?
C54 N5 1.363(5) . ?
C54 C55 1.396(6) . ?
C55 C56 1.383(6) . ?
C56 C57 1.391(7) . ?
C57 C58 1.390(6) . ?
C58 N5 1.358(5) . ?
C58 C59 1.441(6) . ?
C59 N6 1.393(5) . ?
C59 C60 1.411(5) . ?
C60 C61 1.401(6) . ?
C60 C87 1.482(5) . ?
C61 C62 1.399(6) . ?
C62 N6 1.370(5) . ?
C62 C78 1.476(6) . ?
C63 C64 1.396(6) . ?
C63 C68 1.401(7) . ?
C64 C65 1.396(7) . ?
C64 C69 1.505(7) . ?
C65 C66 1.395(8) . ?
C66 C67 1.387(8) . ?
C66 C70 1.515(7) . ?
C67 C68 1.395(7) . ?
C68 C71 1.501(7) . ?
C72 C77 1.402(6) . ?
C72 C73 1.405(7) . ?
C73 C74 1.372(8) . ?
C74 C75 1.386(8) . ?
C75 C76 1.386(9) . ?
C76 C77 1.383(7) . ?
C78 C79 1.408(6) . ?
C78 C83 1.410(6) . ?
C79 C80 1.391(7) . ?
C79 C84 1.509(7) . ?
C80 C81 1.385(7) . ?
C81 C82 1.397(7) . ?
C81 C85 1.517(7) . ?
C82 C83 1.382(7) . ?
C83 C86 1.503(6) . ?
C87 C88 1.389(6) . ?
C87 C92 1.395(6) . ?
C88 C89 1.401(6) . ?
C89 C90 1.383(7) . ?
C90 C91 1.384(7) . ?
C91 C92 1.389(6) . ?
C93 O4 1.407(5) . ?
C93 C94 1.506(8) . ?
C93 C95 1.528(7) . ?
C95 O5 1.210(7) . ?
C95 O7 1.322(6) . ?
C96 O7 1.488(6) . ?
C96 C97 1.500(8) . ?
C96 C98 1.520(6) . ?
N4 Bi2 2.311(4) . ?
N5 Bi2 2.306(4) . ?
N6 Bi2 2.332(3) . ?
O4 Bi2 2.069(3) . ?
O5 Bi2 2.691(3) . ?

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
N1 C1 C2 108.6(4) . . ?
N1 C1 C14 121.0(4) . . ?
C2 C1 C14 130.1(4) . . ?
C1 C2 C3 108.2(4) . . ?
C2 C3 C4 105.8(4) . . ?
C2 C3 C23 124.3(4) . . ?
C4 C3 C23 129.6(4) . . ?
N1 C4 C3 109.2(4) . . ?
N1 C4 C5 116.5(4) . . ?
C3 C4 C5 133.5(4) . . ?
N2 C5 C6 119.7(4) . . ?
N2 C5 C4 114.5(4) . . ?
C6 C5 C4 125.8(4) . . ?
C7 C6 C5 119.5(4) . . ?
C6 C7 C8 119.9(4) . . ?
C9 C8 C7 119.7(4) . . ?
N2 C9 C8 120.3(4) . . ?
N2 C9 C10 115.0(4) . . ?
C8 C9 C10 124.7(4) . . ?
N3 C10 C11 110.1(4) . . ?
N3 C10 C9 118.1(4) . . ?
C11 C10 C9 131.6(4) . . ?
C12 C11 C10 104.8(4) . . ?
C12 C11 C38 123.5(4) . . ?
C10 C11 C38 131.5(4) . . ?
C13 C12 C11 109.1(4) . . ?
N3 C13 C12 108.3(4) . . ?
N3 C13 C29 124.4(4) . . ?
C12 C13 C29 127.2(4) . . ?
C19 C14 C15 119.9(5) . . ?
C19 C14 C1 121.9(5) . . ?
C15 C14 C1 118.1(5) . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 C20 119.7(5) . . ?
C14 C15 C20 121.0(5) . . ?
C15 C16 C17 121.6(5) . . ?
C18 C17 C16 118.2(5) . . ?
C18 C17 C21 121.1(6) . . ?
C16 C17 C21 120.7(6) . . ?
C17 C18 C19 121.7(5) . . ?
C14 C19 C18 119.2(5) . . ?
C14 C19 C22 122.6(5) . . ?
C18 C19 C22 118.2(5) . . ?
C24 C23 C28 118.1(5) . . ?
C24 C23 C3 119.4(4) . . ?
C28 C23 C3 122.5(4) . . ?
C23 C24 C25 120.9(5) . . ?
C26 C25 C24 119.4(5) . . ?
C27 C26 C25 120.6(5) . . ?
C26 C27 C28 119.6(5) . . ?
C27 C28 C23 121.4(5) . . ?
C34 C29 C30 119.8(5) . . ?
C34 C29 C13 120.5(4) . . ?
C30 C29 C13 119.4(5) . . ?
C31 C30 C29 118.9(5) . . ?
C31 C30 C35 118.3(5) . . ?
C29 C30 C35 122.9(5) . . ?
C30 C31 C32 122.0(5) . . ?
C33 C32 C31 117.7(5) . . ?
C33 C32 C36 121.8(6) . . ?
C31 C32 C36 120.5(6) . . ?
C32 C33 C34 122.3(5) . . ?
C29 C34 C33 119.4(5) . . ?
C29 C34 C37 122.3(5) . . ?
C33 C34 C37 118.3(5) . . ?
C39 C38 C43 117.4(4) . . ?
C39 C38 C11 120.5(4) . . ?
C43 C38 C11 121.8(4) . . ?
C40 C39 C38 121.2(5) . . ?
C41 C40 C39 120.3(5) . . ?
C40 C41 C42 119.5(5) . . ?
C41 C42 C43 120.4(5) . . ?
C42 C43 C38 121.1(5) . . ?
O1 C44 C46 121.0(7) . . ?
O1 C44 C45 115.8(6) . . ?
C46 C44 C45 114.3(5) . . ?
O2 C46 O3 123.2(6) . . ?
O2 C46 C44 118.8(6) . . ?
O3 C46 C44 117.9(5) . . ?
C48 C47 C49 114.5(6) . . ?
C48 C47 O3 105.9(6) . . ?
C49 C47 O3 104.2(5) . . ?
C1 N1 C4 108.2(4) . . ?
C1 N1 Bi1 130.9(3) . . ?
C4 N1 Bi1 119.9(3) . . ?
C9 N2 C5 120.8(4) . . ?
C9 N2 Bi1 119.6(3) . . ?
C5 N2 Bi1 119.5(3) . . ?
C10 N3 C13 107.8(4) . . ?
C10 N3 Bi1 116.5(3) . . ?
C13 N3 Bi1 135.5(3) . . ?
C44 O1 Bi1 119.0(4) . . ?
C46 O2 Bi1 105.2(4) . . ?
C46 O3 C47 117.0(5) . . ?
O1 Bi1 N1 81.69(15) . . ?
O1 Bi1 N2 88.05(13) . . ?
N1 Bi1 N2 69.66(13) . . ?
O1 Bi1 N3 88.07(15) . . ?
N1 Bi1 N3 138.75(15) . . ?
N2 Bi1 N3 70.15(13) . . ?
O1 Bi1 O2 68.02(13) . . ?
N1 Bi1 O2 117.67(14) . . ?
N2 Bi1 O2 152.37(12) . . ?
N3 Bi1 O2 94.53(14) . . ?
N4 C50 C51 109.5(4) . . ?
N4 C50 C63 122.7(4) . . ?
C51 C50 C63 127.7(4) . . ?
C50 C51 C52 107.7(4) . . ?
C53 C52 C51 104.9(4) . . ?
C53 C52 C72 131.9(4) . . ?
C51 C52 C72 123.2(4) . . ?
N4 C53 C52 109.8(4) . . ?
N4 C53 C54 116.6(4) . . ?
C52 C53 C54 133.6(4) . . ?
N5 C54 C55 119.5(4) . . ?
N5 C54 C53 114.8(4) . . ?
C55 C54 C53 125.7(4) . . ?
C56 C55 C54 119.3(4) . . ?
C55 C56 C57 120.5(4) . . ?
C58 C57 C56 118.7(4) . . ?
N5 C58 C57 120.3(4) . . ?
N5 C58 C59 115.6(4) . . ?
C57 C58 C59 124.1(4) . . ?
N6 C59 C60 109.3(4) . . ?
N6 C59 C58 118.0(4) . . ?
C60 C59 C58 132.3(4) . . ?
C61 C60 C59 106.3(4) . . ?
C61 C60 C87 126.3(4) . . ?
C59 C60 C87 127.2(4) . . ?
C62 C61 C60 107.6(4) . . ?
N6 C62 C61 109.8(4) . . ?
N6 C62 C78 121.7(4) . . ?
C61 C62 C78 128.2(4) . . ?
C64 C63 C68 120.8(4) . . ?
C64 C63 C50 118.9(4) . . ?
C68 C63 C50 120.3(4) . . ?
C65 C64 C63 118.7(5) . . ?
C65 C64 C69 119.4(5) . . ?
C63 C64 C69 121.9(4) . . ?
C66 C65 C64 121.8(5) . . ?
C67 C66 C65 118.0(5) . . ?
C67 C66 C70 122.1(6) . . ?
C65 C66 C70 119.8(5) . . ?
C66 C67 C68 122.1(5) . . ?
C67 C68 C63 118.5(5) . . ?
C67 C68 C71 119.5(5) . . ?
C63 C68 C71 121.9(4) . . ?
C77 C72 C73 117.8(5) . . ?
C77 C72 C52 122.3(5) . . ?
C73 C72 C52 119.8(4) . . ?
C74 C73 C72 121.2(5) . . ?
C73 C74 C75 120.5(6) . . ?
C74 C75 C76 119.4(5) . . ?
C77 C76 C75 120.6(5) . . ?
C76 C77 C72 120.6(5) . . ?
C79 C78 C83 119.0(4) . . ?
C79 C78 C62 122.5(4) . . ?
C83 C78 C62 118.5(4) . . ?
C80 C79 C78 119.5(4) . . ?
C80 C79 C84 119.1(4) . . ?
C78 C79 C84 121.4(4) . . ?
C81 C80 C79 121.6(4) . . ?
C80 C81 C82 118.6(4) . . ?
C80 C81 C85 121.9(5) . . ?
C82 C81 C85 119.4(5) . . ?
C83 C82 C81 121.3(5) . . ?
C82 C83 C78 119.9(4) . . ?
C82 C83 C86 119.8(4) . . ?
C78 C83 C86 120.3(4) . . ?
C88 C87 C92 118.8(4) . . ?
C88 C87 C60 121.7(4) . . ?
C92 C87 C60 119.6(4) . . ?
C87 C88 C89 119.9(4) . . ?
C90 C89 C88 120.9(4) . . ?
C89 C90 C91 119.4(4) . . ?
C90 C91 C92 120.0(5) . . ?
C91 C92 C87 121.1(4) . . ?
O4 C93 C94 109.5(5) . . ?
O4 C93 C95 109.6(4) . . ?
C94 C93 C95 114.4(5) . . ?
O5 C95 O7 124.5(5) . . ?
O5 C95 C93 121.2(4) . . ?
O7 C95 C93 114.2(4) . . ?
O7 C96 C97 109.3(5) . . ?
O7 C96 C98 104.7(4) . . ?
C97 C96 C98 113.3(5) . . ?
C50 N4 C53 108.1(4) . . ?
C50 N4 Bi2 133.2(3) . . ?
C53 N4 Bi2 118.3(3) . . ?
C58 N5 C54 121.6(4) . . ?
C58 N5 Bi2 118.5(3) . . ?
C54 N5 Bi2 119.6(3) . . ?
C62 N6 C59 107.0(3) . . ?
C62 N6 Bi2 137.5(3) . . ?
C59 N6 Bi2 114.0(3) . . ?
C93 O4 Bi2 118.6(3) . . ?
C95 O5 Bi2 105.4(3) . . ?
C95 O7 C96 116.1(4) . . ?
O4 Bi2 N5 86.79(12) . . ?
O4 Bi2 N4 82.53(13) . . ?
N5 Bi2 N4 70.05(13) . . ?
O4 Bi2 N6 86.41(13) . . ?
N5 Bi2 N6 71.13(12) . . ?
N4 Bi2 N6 140.09(13) . . ?
O4 Bi2 O5 67.82(12) . . ?
N5 Bi2 O5 152.97(12) . . ?
N4 Bi2 O5 113.51(13) . . ?
N6 Bi2 O5 97.16(12) . . ?

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
N1 C1 C2 C3 -0.3(6) . . . . ?
C14 C1 C2 C3 173.4(5) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C1 C2 C3 C23 -174.2(4) . . . . ?
C2 C3 C4 N1 0.6(5) . . . . ?
C23 C3 C4 N1 174.1(4) . . . . ?
C2 C3 C4 C5 -168.1(5) . . . . ?
C23 C3 C4 C5 5.5(8) . . . . ?
N1 C4 C5 N2 -1.7(5) . . . . ?
C3 C4 C5 N2 166.3(4) . . . . ?
N1 C4 C5 C6 -179.6(4) . . . . ?
C3 C4 C5 C6 -11.6(8) . . . . ?
N2 C5 C6 C7 -4.3(6) . . . . ?
C4 C5 C6 C7 173.5(4) . . . . ?
C5 C6 C7 C8 1.5(7) . . . . ?
C6 C7 C8 C9 1.0(7) . . . . ?
C7 C8 C9 N2 -0.7(6) . . . . ?
C7 C8 C9 C10 -178.0(4) . . . . ?
N2 C9 C10 N3 -6.4(6) . . . . ?
C8 C9 C10 N3 171.0(4) . . . . ?
N2 C9 C10 C11 -179.9(4) . . . . ?
C8 C9 C10 C11 -2.5(7) . . . . ?
N3 C10 C11 C12 -1.1(5) . . . . ?
C9 C10 C11 C12 172.8(4) . . . . ?
N3 C10 C11 C38 173.2(4) . . . . ?
C9 C10 C11 C38 -12.9(8) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C38 C11 C12 C13 -173.1(4) . . . . ?
C11 C12 C13 N3 -1.9(5) . . . . ?
C11 C12 C13 C29 174.0(4) . . . . ?
N1 C1 C14 C19 -72.8(6) . . . . ?
C2 C1 C14 C19 114.1(6) . . . . ?
N1 C1 C14 C15 105.4(5) . . . . ?
C2 C1 C14 C15 -67.6(7) . . . . ?
C19 C14 C15 C16 -1.2(7) . . . . ?
C1 C14 C15 C16 -179.5(5) . . . . ?
C19 C14 C15 C20 177.6(5) . . . . ?
C1 C14 C15 C20 -0.8(7) . . . . ?
C14 C15 C16 C17 0.4(8) . . . . ?
C20 C15 C16 C17 -178.4(6) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C15 C16 C17 C21 -179.1(6) . . . . ?
C16 C17 C18 C19 -1.6(8) . . . . ?
C21 C17 C18 C19 178.5(5) . . . . ?
C15 C14 C19 C18 0.6(7) . . . . ?
C1 C14 C19 C18 178.8(4) . . . . ?
C15 C14 C19 C22 179.7(5) . . . . ?
C1 C14 C19 C22 -2.1(7) . . . . ?
C17 C18 C19 C14 0.8(8) . . . . ?
C17 C18 C19 C22 -178.3(5) . . . . ?
C2 C3 C23 C24 58.2(6) . . . . ?
C4 C3 C23 C24 -114.3(5) . . . . ?
C2 C3 C23 C28 -119.8(5) . . . . ?
C4 C3 C23 C28 67.7(7) . . . . ?
C28 C23 C24 C25 -2.8(7) . . . . ?
C3 C23 C24 C25 179.1(4) . . . . ?
C23 C24 C25 C26 1.9(7) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 C28 -2.0(8) . . . . ?
C26 C27 C28 C23 1.2(8) . . . . ?
C24 C23 C28 C27 1.2(7) . . . . ?
C3 C23 C28 C27 179.3(4) . . . . ?
N3 C13 C29 C34 69.2(6) . . . . ?
C12 C13 C29 C34 -106.0(6) . . . . ?
N3 C13 C29 C30 -117.1(5) . . . . ?
C12 C13 C29 C30 67.7(6) . . . . ?
C34 C29 C30 C31 -0.8(7) . . . . ?
C13 C29 C30 C31 -174.5(4) . . . . ?
C34 C29 C30 C35 179.9(5) . . . . ?
C13 C29 C30 C35 6.2(7) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C35 C30 C31 C32 179.5(5) . . . . ?
C30 C31 C32 C33 -0.5(9) . . . . ?
C30 C31 C32 C36 -179.9(6) . . . . ?
C31 C32 C33 C34 1.4(9) . . . . ?
C36 C32 C33 C34 -179.2(6) . . . . ?
C30 C29 C34 C33 1.7(7) . . . . ?
C13 C29 C34 C33 175.4(5) . . . . ?
C30 C29 C34 C37 -176.0(5) . . . . ?
C13 C29 C34 C37 -2.3(7) . . . . ?
C32 C33 C34 C29 -2.0(9) . . . . ?
C32 C33 C34 C37 175.8(6) . . . . ?
C12 C11 C38 C39 -52.3(6) . . . . ?
C10 C11 C38 C39 134.3(5) . . . . ?
C12 C11 C38 C43 121.4(5) . . . . ?
C10 C11 C38 C43 -52.0(7) . . . . ?
C43 C38 C39 C40 -0.6(7) . . . . ?
C11 C38 C39 C40 173.3(5) . . . . ?
C38 C39 C40 C41 0.6(9) . . . . ?
C39 C40 C41 C42 -0.1(9) . . . . ?
C40 C41 C42 C43 -0.4(9) . . . . ?
C41 C42 C43 C38 0.4(9) . . . . ?
C39 C38 C43 C42 0.1(7) . . . . ?
C11 C38 C43 C42 -173.7(5) . . . . ?
O1 C44 C46 O2 14.4(12) . . . . ?
C45 C44 C46 O2 160.3(8) . . . . ?
O1 C44 C46 O3 -165.5(7) . . . . ?
C45 C44 C46 O3 -19.6(12) . . . . ?
C2 C1 N1 C4 0.6(5) . . . . ?
C14 C1 N1 C4 -173.8(4) . . . . ?
C2 C1 N1 Bi1 168.6(3) . . . . ?
C14 C1 N1 Bi1 -5.8(7) . . . . ?
C3 C4 N1 C1 -0.8(5) . . . . ?
C5 C4 N1 C1 170.1(4) . . . . ?
C3 C4 N1 Bi1 -170.3(3) . . . . ?
C5 C4 N1 Bi1 0.5(5) . . . . ?
C8 C9 N2 C5 -2.1(6) . . . . ?
C10 C9 N2 C5 175.4(3) . . . . ?
C8 C9 N2 Bi1 -177.7(3) . . . . ?
C10 C9 N2 Bi1 -0.2(5) . . . . ?
C6 C5 N2 C9 4.6(6) . . . . ?
C4 C5 N2 C9 -173.4(3) . . . . ?
C6 C5 N2 Bi1 -179.8(3) . . . . ?
C4 C5 N2 Bi1 2.2(5) . . . . ?
C11 C10 N3 C13 0.0(5) . . . . ?
C9 C10 N3 C13 -174.8(4) . . . . ?
C11 C10 N3 Bi1 -175.5(3) . . . . ?
C9 C10 N3 Bi1 9.7(5) . . . . ?
C12 C13 N3 C10 1.1(5) . . . . ?
C29 C13 N3 C10 -174.9(4) . . . . ?
C12 C13 N3 Bi1 175.3(3) . . . . ?
C29 C13 N3 Bi1 -0.7(7) . . . . ?
C46 C44 O1 Bi1 -33.3(10) . . . . ?
C45 C44 O1 Bi1 -178.8(6) . . . . ?
O3 C46 O2 Bi1 -173.8(6) . . . . ?
C44 C46 O2 Bi1 6.3(8) . . . . ?
O2 C46 O3 C47 -1.4(11) . . . . ?
C44 C46 O3 C47 178.5(7) . . . . ?
C48 C47 O3 C46 -80.1(8) . . . . ?
C49 C47 O3 C46 158.7(7) . . . . ?
N4 C50 C51 C52 0.6(6) . . . . ?
C63 C50 C51 C52 176.5(5) . . . . ?
C50 C51 C52 C53 -0.1(5) . . . . ?
C50 C51 C52 C72 178.5(4) . . . . ?
C51 C52 C53 N4 -0.4(5) . . . . ?
C72 C52 C53 N4 -178.8(5) . . . . ?
C51 C52 C53 C54 -179.0(5) . . . . ?
C72 C52 C53 C54 2.6(9) . . . . ?
N4 C53 C54 N5 9.5(6) . . . . ?
C52 C53 C54 N5 -171.9(5) . . . . ?
N4 C53 C54 C55 -169.9(4) . . . . ?
C52 C53 C54 C55 8.6(8) . . . . ?
N5 C54 C55 C56 3.2(7) . . . . ?
C53 C54 C55 C56 -177.4(4) . . . . ?
C54 C55 C56 C57 -1.0(7) . . . . ?
C55 C56 C57 C58 -2.6(7) . . . . ?
C56 C57 C58 N5 4.1(7) . . . . ?
C56 C57 C58 C59 -172.7(4) . . . . ?
N5 C58 C59 N6 -13.9(6) . . . . ?
C57 C58 C59 N6 163.1(4) . . . . ?
N5 C58 C59 C60 174.4(4) . . . . ?
C57 C58 C59 C60 -8.7(8) . . . . ?
N6 C59 C60 C61 -1.5(5) . . . . ?
C58 C59 C60 C61 170.8(5) . . . . ?
N6 C59 C60 C87 173.4(4) . . . . ?
C58 C59 C60 C87 -14.3(8) . . . . ?
C59 C60 C61 C62 1.3(5) . . . . ?
C87 C60 C61 C62 -173.6(4) . . . . ?
C60 C61 C62 N6 -0.7(5) . . . . ?
C60 C61 C62 C78 173.5(4) . . . . ?
N4 C50 C63 C64 76.5(6) . . . . ?
C51 C50 C63 C64 -99.0(6) . . . . ?
N4 C50 C63 C68 -105.7(5) . . . . ?
C51 C50 C63 C68 78.9(7) . . . . ?
C68 C63 C64 C65 0.8(7) . . . . ?
C50 C63 C64 C65 178.7(4) . . . . ?
C68 C63 C64 C69 -178.6(4) . . . . ?
C50 C63 C64 C69 -0.7(7) . . . . ?
C63 C64 C65 C66 0.2(7) . . . . ?
C69 C64 C65 C66 179.6(5) . . . . ?
C64 C65 C66 C67 -0.6(8) . . . . ?
C64 C65 C66 C70 176.9(5) . . . . ?
C65 C66 C67 C68 0.1(8) . . . . ?
C70 C66 C67 C68 -177.4(5) . . . . ?
C66 C67 C68 C63 0.9(7) . . . . ?
C66 C67 C68 C71 179.5(5) . . . . ?
C64 C63 C68 C67 -1.3(7) . . . . ?
C50 C63 C68 C67 -179.1(4) . . . . ?
C64 C63 C68 C71 -179.9(5) . . . . ?
C50 C63 C68 C71 2.3(7) . . . . ?
C53 C52 C72 C77 44.5(8) . . . . ?
C51 C52 C72 C77 -133.6(5) . . . . ?
C53 C52 C72 C73 -139.5(6) . . . . ?
C51 C52 C72 C73 42.4(7) . . . . ?
C77 C72 C73 C74 -0.2(9) . . . . ?
C52 C72 C73 C74 -176.4(6) . . . . ?
C72 C73 C74 C75 -0.4(11) . . . . ?
C73 C74 C75 C76 0.6(11) . . . . ?
C74 C75 C76 C77 -0.1(10) . . . . ?
C75 C76 C77 C72 -0.4(9) . . . . ?
C73 C72 C77 C76 0.6(8) . . . . ?
C52 C72 C77 C76 176.7(5) . . . . ?
N6 C62 C78 C79 -105.9(5) . . . . ?
C61 C62 C78 C79 80.6(6) . . . . ?
N6 C62 C78 C83 75.0(6) . . . . ?
C61 C62 C78 C83 -98.5(5) . . . . ?
C83 C78 C79 C80 -3.0(7) . . . . ?
C62 C78 C79 C80 177.9(4) . . . . ?
C83 C78 C79 C84 175.3(5) . . . . ?
C62 C78 C79 C84 -3.8(7) . . . . ?
C78 C79 C80 C81 -0.2(8) . . . . ?
C84 C79 C80 C81 -178.5(5) . . . . ?
C79 C80 C81 C82 2.4(8) . . . . ?
C79 C80 C81 C85 179.6(6) . . . . ?
C80 C81 C82 C83 -1.5(8) . . . . ?
C85 C81 C82 C83 -178.8(5) . . . . ?
C81 C82 C83 C78 -1.6(7) . . . . ?
C81 C82 C83 C86 176.8(5) . . . . ?
C79 C78 C83 C82 3.9(7) . . . . ?
C62 C78 C83 C82 -177.0(4) . . . . ?
C79 C78 C83 C86 -174.5(4) . . . . ?
C62 C78 C83 C86 4.6(6) . . . . ?
C61 C60 C87 C88 -72.0(7) . . . . ?
C59 C60 C87 C88 114.1(5) . . . . ?
C61 C60 C87 C92 108.1(5) . . . . ?
C59 C60 C87 C92 -65.8(7) . . . . ?
C92 C87 C88 C89 0.3(8) . . . . ?
C60 C87 C88 C89 -179.6(5) . . . . ?
C87 C88 C89 C90 -0.3(8) . . . . ?
C88 C89 C90 C91 -0.1(8) . . . . ?
C89 C90 C91 C92 0.5(8) . . . . ?
C90 C91 C92 C87 -0.5(8) . . . . ?
C88 C87 C92 C91 0.1(8) . . . . ?
C60 C87 C92 C91 180.0(5) . . . . ?
O4 C93 C95 O5 28.0(7) . . . . ?
C94 C93 C95 O5 151.5(6) . . . . ?
O4 C93 C95 O7 -155.0(4) . . . . ?
C94 C93 C95 O7 -31.5(7) . . . . ?
C51 C50 N4 C53 -0.8(6) . . . . ?
C63 C50 N4 C53 -177.0(4) . . . . ?
C51 C50 N4 Bi2 -172.4(3) . . . . ?
C63 C50 N4 Bi2 11.4(7) . . . . ?
C52 C53 N4 C50 0.7(5) . . . . ?
C54 C53 N4 C50 179.6(4) . . . . ?
C52 C53 N4 Bi2 173.8(3) . . . . ?
C54 C53 N4 Bi2 -7.3(5) . . . . ?
C57 C58 N5 C54 -2.0(6) . . . . ?
C59 C58 N5 C54 175.1(4) . . . . ?
C57 C58 N5 Bi2 -175.8(3) . . . . ?
C59 C58 N5 Bi2 1.3(5) . . . . ?
C55 C54 N5 C58 -1.7(6) . . . . ?
C53 C54 N5 C58 178.8(4) . . . . ?
C55 C54 N5 Bi2 172.1(3) . . . . ?
C53 C54 N5 Bi2 -7.4(5) . . . . ?
C61 C62 N6 C59 -0.3(5) . . . . ?
C78 C62 N6 C59 -174.9(4) . . . . ?
C61 C62 N6 Bi2 164.0(3) . . . . ?
C78 C62 N6 Bi2 -10.5(7) . . . . ?
C60 C59 N6 C62 1.1(5) . . . . ?
C58 C59 N6 C62 -172.5(4) . . . . ?
C60 C59 N6 Bi2 -167.3(3) . . . . ?
C58 C59 N6 Bi2 19.1(5) . . . . ?
C94 C93 O4 Bi2 -175.6(3) . . . . ?
C95 C93 O4 Bi2 -49.3(5) . . . . ?
O7 C95 O5 Bi2 -177.4(5) . . . . ?
C93 C95 O5 Bi2 -0.7(6) . . . . ?
O5 C95 O7 C96 0.7(8) . . . . ?
C93 C95 O7 C96 -176.3(5) . . . . ?
C97 C96 O7 C95 -78.7(6) . . . . ?
C98 C96 O7 C95 159.6(5) . . . . ?

_refine_diff_density_max         1.806
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.126



####################################################################### 
# 
# 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_002ZRT18
_database_code_depnum_ccdc_archive 'CCDC 2006548'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT230_002ZRT18            
;
PROBLEM:Hirshfeld Test Diff for   O4       --C155      .       11.3 s.u.  
RESPONSE: O4 is bound to C155 and both form part of the diethyl ether 
molecule near to Bi3. Visual inspection of the thermal ellipsoids shows
them to be appropriate with the expected thermal motion of this group.
The thermal ellipsoids are noticeably increased in size with respect to
the nearby Bi containing molecule.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C55 H56 Bi N3 O2, 2(C51 H46 Bi N3 O), C4 H10 O'
_chemical_formula_sum            'C161 H158 Bi3 N9 O5'
_chemical_formula_weight         2925.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.23390(10)
_cell_length_b                   24.4629(3)
_cell_length_c                   33.5522(4)
_cell_angle_alpha                100.8520(10)
_cell_angle_beta                 94.3240(10)
_cell_angle_gamma                93.2710(10)
_cell_volume                     6600.96(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    59017
_cell_measurement_theta_min      3.9930
_cell_measurement_theta_max      76.2740

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    8.197
_shelx_estimated_absorpt_T_min   0.341
_shelx_estimated_absorpt_T_max   0.689
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.805
_oxdiff_exptl_absorpt_empirical_full_max 1.316
_oxdiff_exptl_absorpt_empirical_details 
;
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            134884
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.546
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26983
_reflns_number_gt                25276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SIR-92
Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A. J. Appl. Cryst. 1994, 27, 435.;
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics     
;
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+7.3391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26983
_refine_ls_number_parameters     1674
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4116(3) 0.83157(11) 0.08179(8) 0.0230(5) Uani 1 1 d . . . . .
C2 C 0.4686(3) 0.81847(11) 0.04347(8) 0.0247(5) Uani 1 1 d . . . . .
H2 H 0.4437 0.8365 0.0213 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5694(3) 0.77386(10) 0.04318(8) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.5740(3) 0.76217(10) 0.08284(8) 0.0228(5) Uani 1 1 d . . . . .
C5 C 0.6644(3) 0.72672(10) 0.10504(8) 0.0222(5) Uani 1 1 d . . . . .
C6 C 0.7852(3) 0.69229(11) 0.08980(8) 0.0261(5) Uani 1 1 d . . . . .
H6 H 0.8096 0.6891 0.0623 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8682(4) 0.66302(12) 0.11530(9) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.9509 0.6400 0.1053 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8321(4) 0.66694(12) 0.15523(9) 0.0302(6) Uani 1 1 d . . . . .
H8 H 0.8904 0.6471 0.1727 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7091(3) 0.70040(11) 0.16959(8) 0.0247(5) Uani 1 1 d . . . . .
C10 C 0.6601(3) 0.70834(11) 0.21059(8) 0.0248(5) Uani 1 1 d . . . . .
C11 C 0.6914(3) 0.68083(11) 0.24336(8) 0.0248(5) Uani 1 1 d . . . . .
C12 C 0.6087(4) 0.70951(12) 0.27541(8) 0.0284(6) Uani 1 1 d . . . . .
H12 H 0.6074 0.7014 0.3020 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5296(3) 0.75173(11) 0.26129(8) 0.0261(5) Uani 1 1 d . . . . .
C14 C 0.2959(3) 0.87240(11) 0.09848(8) 0.0232(5) Uani 1 1 d . . . . .
C15 C 0.3534(3) 0.92692(11) 0.11778(8) 0.0246(5) Uani 1 1 d . . . . .
C16 C 0.2435(3) 0.96320(11) 0.13542(8) 0.0277(5) Uani 1 1 d . . . . .
H16 H 0.2827 0.9997 0.1491 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0777(4) 0.94753(12) 0.13362(9) 0.0302(6) Uani 1 1 d . . . . .
C18 C 0.0227(3) 0.89417(12) 0.11327(9) 0.0292(6) Uani 1 1 d . . . . .
H18 H -0.0906 0.8832 0.1112 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1291(3) 0.85639(11) 0.09591(8) 0.0269(5) Uani 1 1 d . . . . .
C20 C 0.5317(3) 0.94571(12) 0.11970(10) 0.0324(6) Uani 1 1 d . . . . .
H20A H 0.5512 0.9833 0.1363 0.049 Uiso 1 1 calc R U . . .
H20B H 0.5626 0.9461 0.0921 0.049 Uiso 1 1 calc R U . . .
H20C H 0.5973 0.9199 0.1319 0.049 Uiso 1 1 calc R U . . .
C21 C -0.0392(4) 0.98741(14) 0.15267(11) 0.0413(7) Uani 1 1 d . . . . .
H21A H -0.0748 1.0107 0.1334 0.062 Uiso 1 1 calc R U . . .
H21B H 0.0152 1.0112 0.1774 0.062 Uiso 1 1 calc R U . . .
H21C H -0.1343 0.9664 0.1597 0.062 Uiso 1 1 calc R U . . .
C22 C 0.0624(4) 0.79861(13) 0.07448(11) 0.0385(7) Uani 1 1 d . . . . .
H22A H 0.0522 0.7745 0.0945 0.058 Uiso 1 1 calc R U . . .
H22B H 0.1369 0.7831 0.0545 0.058 Uiso 1 1 calc R U . . .
H22C H -0.0452 0.8008 0.0605 0.058 Uiso 1 1 calc R U . . .
C23 C 0.6407(3) 0.74538(11) 0.00651(8) 0.0239(5) Uani 1 1 d . . . . .
C24 C 0.7117(3) 0.77694(12) -0.01917(9) 0.0293(6) Uani 1 1 d . . . . .
H24 H 0.7172 0.8165 -0.0123 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7745(4) 0.75098(14) -0.05475(9) 0.0343(6) Uani 1 1 d . . . . .
H25 H 0.8233 0.7730 -0.0717 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7664(4) 0.69364(14) -0.06560(9) 0.0360(7) Uani 1 1 d . . . . .
H26 H 0.8100 0.6762 -0.0898 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6941(4) 0.66176(13) -0.04086(9) 0.0337(6) Uani 1 1 d . . . . .
H27 H 0.6873 0.6222 -0.0482 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6313(3) 0.68745(12) -0.00529(8) 0.0282(5) Uani 1 1 d . . . . .
H28 H 0.5810 0.6651 0.0113 0.034 Uiso 1 1 calc R U . . .
C29 C 0.4301(3) 0.79400(11) 0.28342(8) 0.0254(5) Uani 1 1 d . . . . .
C30 C 0.5081(3) 0.84015(12) 0.31094(8) 0.0256(5) Uani 1 1 d . . . . .
C31 C 0.4143(4) 0.87935(12) 0.33224(9) 0.0317(6) Uani 1 1 d . . . . .
H31 H 0.4674 0.9104 0.3509 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2457(4) 0.87425(14) 0.32687(9) 0.0358(7) Uani 1 1 d . . . . .
C33 C 0.1698(4) 0.82825(13) 0.29976(9) 0.0343(6) Uani 1 1 d . . . . .
H33 H 0.0539 0.8242 0.2960 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2592(4) 0.78781(12) 0.27787(9) 0.0292(6) Uani 1 1 d . . . . .
C35 C 0.6911(4) 0.84749(13) 0.31823(9) 0.0342(6) Uani 1 1 d . . . . .
H35A H 0.7228 0.8820 0.3380 0.051 Uiso 1 1 calc R U . . .
H35B H 0.7381 0.8495 0.2925 0.051 Uiso 1 1 calc R U . . .
H35C H 0.7316 0.8157 0.3289 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1481(5) 0.91748(19) 0.35077(12) 0.0582(11) Uani 1 1 d . . . . .
H36A H 0.1674 0.9171 0.3799 0.087 Uiso 1 1 calc R U . . .
H36B H 0.0316 0.9089 0.3421 0.087 Uiso 1 1 calc R U . . .
H36C H 0.1819 0.9545 0.3458 0.087 Uiso 1 1 calc R U . . .
C37 C 0.1707(4) 0.73779(14) 0.24962(11) 0.0410(7) Uani 1 1 d . . . . .
H37A H 0.0539 0.7371 0.2535 0.062 Uiso 1 1 calc R U . . .
H37B H 0.2145 0.7036 0.2557 0.062 Uiso 1 1 calc R U . . .
H37C H 0.1864 0.7402 0.2213 0.062 Uiso 1 1 calc R U . . .
C38 C 0.7828(3) 0.63099(11) 0.24569(8) 0.0253(5) Uani 1 1 d . . . . .
C39 C 0.8950(4) 0.63149(12) 0.27898(9) 0.0309(6) Uani 1 1 d . . . . .
H39 H 0.9154 0.6644 0.2993 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9773(4) 0.58464(13) 0.28286(10) 0.0373(7) Uani 1 1 d . . . . .
H40 H 1.0534 0.5856 0.3058 0.045 Uiso 1 1 calc R U . . .
C41 C 0.9488(4) 0.53653(13) 0.25351(10) 0.0380(7) Uani 1 1 d . . . . .
H41 H 1.0052 0.5044 0.2562 0.046 Uiso 1 1 calc R U . . .
C42 C 0.8378(4) 0.53526(12) 0.22025(10) 0.0337(6) Uani 1 1 d . . . . .
H42 H 0.8180 0.5023 0.2000 0.040 Uiso 1 1 calc R U . . .
C43 C 0.7553(4) 0.58206(12) 0.21646(9) 0.0289(6) Uani 1 1 d . . . . .
H43 H 0.6787 0.5808 0.1936 0.035 Uiso 1 1 calc R U . . .
C44 C 0.6868(4) 0.89230(12) 0.21694(9) 0.0334(6) Uani 1 1 d . . . . .
C45 C 0.8551(4) 0.89057(14) 0.22588(10) 0.0395(7) Uani 1 1 d . . . . .
C46 C 0.9340(5) 0.93132(16) 0.25692(11) 0.0464(8) Uani 1 1 d . . . . .
H46 H 1.0487 0.9316 0.2628 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8481(5) 0.97135(15) 0.27931(11) 0.0504(9) Uani 1 1 d . . . . .
H47 H 0.9041 0.9994 0.3000 0.061 Uiso 1 1 calc R U . . .
C48 C 0.6806(5) 0.97066(14) 0.27164(11) 0.0455(8) Uani 1 1 d . . . . .
H48 H 0.6219 0.9975 0.2878 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5962(4) 0.93087(13) 0.24028(10) 0.0375(7) Uani 1 1 d . . . . .
C50 C 0.9469(5) 0.84536(18) 0.20273(11) 0.0523(9) Uani 1 1 d . . . . .
H50A H 1.0641 0.8529 0.2109 0.078 Uiso 1 1 calc R U . . .
H50B H 0.9268 0.8445 0.1734 0.078 Uiso 1 1 calc R U . . .
H50C H 0.9097 0.8093 0.2088 0.078 Uiso 1 1 calc R U . . .
C51 C 0.4145(5) 0.92928(16) 0.23248(12) 0.0488(8) Uani 1 1 d . . . . .
H51A H 0.3851 0.9264 0.2033 0.073 Uiso 1 1 calc R U . . .
H51B H 0.3749 0.9635 0.2476 0.073 Uiso 1 1 calc R U . . .
H51C H 0.3645 0.8969 0.2415 0.073 Uiso 1 1 calc R U . . .
N1 N 0.4771(3) 0.79743(9) 0.10558(6) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.6283(3) 0.72937(9) 0.14440(7) 0.0226(4) Uani 1 1 d . . . . .
N3 N 0.5628(3) 0.75118(9) 0.22202(7) 0.0253(4) Uani 1 1 d . . . . .
O1 O 0.6170(3) 0.85837(9) 0.18222(6) 0.0386(5) Uani 1 1 d . . . . .
Bi1 Bi 0.44451(2) 0.79076(2) 0.17087(2) 0.02530(3) Uani 1 1 d . . . . .
C52 C 0.4711(3) 0.41011(11) 0.16056(8) 0.0256(5) Uani 1 1 d . . . . .
C53 C 0.5139(4) 0.45475(11) 0.14217(9) 0.0299(6) Uani 1 1 d . . . . .
H53 H 0.4813 0.4917 0.1494 0.036 Uiso 1 1 calc R U . . .
C54 C 0.6142(3) 0.43561(11) 0.11091(8) 0.0261(5) Uani 1 1 d . . . . .
C55 C 0.6273(3) 0.37861(11) 0.11134(8) 0.0228(5) Uani 1 1 d . . . . .
C56 C 0.6925(3) 0.33320(11) 0.08445(8) 0.0225(5) Uani 1 1 d . . . . .
C57 C 0.7825(3) 0.33887(11) 0.05168(8) 0.0270(5) Uani 1 1 d . . . . .
H57 H 0.8074 0.3748 0.0458 0.032 Uiso 1 1 calc R U . . .
C58 C 0.8351(3) 0.29199(12) 0.02786(8) 0.0280(5) Uani 1 1 d . . . . .
H58 H 0.8948 0.2958 0.0052 0.034 Uiso 1 1 calc R U . . .
C59 C 0.8022(3) 0.23964(11) 0.03648(8) 0.0254(5) Uani 1 1 d . . . . .
H59 H 0.8395 0.2076 0.0201 0.031 Uiso 1 1 calc R U . . .
C60 C 0.7136(3) 0.23456(10) 0.06954(8) 0.0219(5) Uani 1 1 d . . . . .
C61 C 0.6738(3) 0.18230(11) 0.08240(8) 0.0231(5) Uani 1 1 d . . . . .
C62 C 0.6926(3) 0.12606(11) 0.06590(8) 0.0263(5) Uani 1 1 d . . . . .
C63 C 0.6161(4) 0.09554(11) 0.09173(9) 0.0293(6) Uani 1 1 d . . . . .
H63 H 0.6074 0.0560 0.0886 0.035 Uiso 1 1 calc R U . . .
C64 C 0.5555(3) 0.13267(11) 0.12250(8) 0.0259(5) Uani 1 1 d . . . . .
C65 C 0.3659(3) 0.40621(10) 0.19417(8) 0.0245(5) Uani 1 1 d . . . . .
C66 C 0.4339(3) 0.39912(11) 0.23242(8) 0.0248(5) Uani 1 1 d . . . . .
C67 C 0.3303(3) 0.39022(11) 0.26200(8) 0.0268(5) Uani 1 1 d . . . . .
H67 H 0.3767 0.3847 0.2876 0.032 Uiso 1 1 calc R U . . .
C68 C 0.1608(3) 0.38916(11) 0.25513(8) 0.0270(5) Uani 1 1 d . . . . .
C69 C 0.0972(3) 0.39917(12) 0.21793(9) 0.0295(6) Uani 1 1 d . . . . .
H69 H -0.0177 0.4001 0.2131 0.035 Uiso 1 1 calc R U . . .
C70 C 0.1952(3) 0.40788(11) 0.18750(8) 0.0272(5) Uani 1 1 d . . . . .
C71 C 0.6159(3) 0.40482(12) 0.24337(9) 0.0306(6) Uani 1 1 d . . . . .
H71A H 0.6543 0.4444 0.2492 0.046 Uiso 1 1 calc R U . . .
H71B H 0.6707 0.3852 0.2205 0.046 Uiso 1 1 calc R U . . .
H71C H 0.6410 0.3885 0.2675 0.046 Uiso 1 1 calc R U . . .
C72 C 0.0507(4) 0.37902(14) 0.28695(9) 0.0357(6) Uani 1 1 d . . . . .
H72A H -0.0321 0.4064 0.2893 0.053 Uiso 1 1 calc R U . . .
H72B H 0.1152 0.3827 0.3132 0.053 Uiso 1 1 calc R U . . .
H72C H -0.0030 0.3413 0.2792 0.053 Uiso 1 1 calc R U . . .
C73 C 0.1140(4) 0.41980(14) 0.14850(9) 0.0373(7) Uani 1 1 d . . . . .
H73A H 0.0140 0.3952 0.1404 0.056 Uiso 1 1 calc R U . . .
H73B H 0.1886 0.4131 0.1270 0.056 Uiso 1 1 calc R U . . .
H73C H 0.0866 0.4588 0.1528 0.056 Uiso 1 1 calc R U . . .
C74 C 0.6810(4) 0.47141(11) 0.08402(8) 0.0289(6) Uani 1 1 d . . . . .
C75 C 0.8463(4) 0.47710(13) 0.07825(10) 0.0388(7) Uani 1 1 d . . . . .
H75 H 0.9209 0.4568 0.0917 0.047 Uiso 1 1 calc R U . . .
C76 C 0.9052(5) 0.51189(15) 0.05322(11) 0.0474(8) Uani 1 1 d . . . . .
H76 H 1.0185 0.5150 0.0497 0.057 Uiso 1 1 calc R U . . .
C77 C 0.8004(5) 0.54133(14) 0.03385(11) 0.0490(9) Uani 1 1 d . . . . .
H77 H 0.8404 0.5645 0.0165 0.059 Uiso 1 1 calc R U . . .
C78 C 0.6366(6) 0.53766(17) 0.03936(13) 0.0563(10) Uani 1 1 d . . . . .
H78 H 0.5641 0.5588 0.0261 0.068 Uiso 1 1 calc R U . . .
C79 C 0.5769(5) 0.50312(15) 0.06427(12) 0.0478(8) Uani 1 1 d . . . . .
H79 H 0.4636 0.5010 0.0679 0.057 Uiso 1 1 calc R U . . .
C80 C 0.4661(3) 0.12098(10) 0.15730(8) 0.0231(5) Uani 1 1 d . . . . .
C81 C 0.5510(3) 0.10632(10) 0.19119(8) 0.0249(5) Uani 1 1 d . . . . .
C82 C 0.4641(3) 0.09506(11) 0.22307(8) 0.0271(5) Uani 1 1 d . . . . .
H82 H 0.5208 0.0841 0.2457 0.033 Uiso 1 1 calc R U . . .
C83 C 0.2959(4) 0.09950(12) 0.22276(9) 0.0302(6) Uani 1 1 d . . . . .
C84 C 0.2147(3) 0.11349(11) 0.18893(9) 0.0282(6) Uani 1 1 d . . . . .
H84 H 0.1002 0.1168 0.1884 0.034 Uiso 1 1 calc R U . . .
C85 C 0.2961(3) 0.12284(11) 0.15562(8) 0.0267(5) Uani 1 1 d . . . . .
C86 C 0.7328(3) 0.10209(13) 0.19370(9) 0.0322(6) Uani 1 1 d . . . . .
H86A H 0.7881 0.1396 0.2016 0.048 Uiso 1 1 calc R U . . .
H86B H 0.7647 0.0841 0.1671 0.048 Uiso 1 1 calc R U . . .
H86C H 0.7641 0.0798 0.2141 0.048 Uiso 1 1 calc R U . . .
C87 C 0.2040(5) 0.08801(17) 0.25804(11) 0.0469(8) Uani 1 1 d . . . . .
H87A H 0.0863 0.0862 0.2504 0.070 Uiso 1 1 calc R U . . .
H87B H 0.2329 0.1180 0.2818 0.070 Uiso 1 1 calc R U . . .
H87C H 0.2333 0.0524 0.2648 0.070 Uiso 1 1 calc R U . . .
C88 C 0.1982(4) 0.13080(14) 0.11765(10) 0.0387(7) Uani 1 1 d . . . . .
H88A H 0.1851 0.0955 0.0979 0.058 Uiso 1 1 calc R U . . .
H88B H 0.2553 0.1593 0.1058 0.058 Uiso 1 1 calc R U . . .
H88C H 0.0905 0.1428 0.1245 0.058 Uiso 1 1 calc R U . . .
C89 C 0.7712(3) 0.09867(11) 0.02984(8) 0.0254(5) Uani 1 1 d . . . . .
C90 C 0.9342(4) 0.11028(12) 0.02413(9) 0.0300(6) Uani 1 1 d . . . . .
H90 H 0.9972 0.1394 0.0426 0.036 Uiso 1 1 calc R U . . .
C91 C 1.0061(4) 0.07972(13) -0.00833(10) 0.0356(6) Uani 1 1 d . . . . .
H91 H 1.1171 0.0884 -0.0121 0.043 Uiso 1 1 calc R U . . .
C92 C 0.9168(5) 0.03685(13) -0.03507(9) 0.0386(7) Uani 1 1 d . . . . .
H92 H 0.9669 0.0155 -0.0569 0.046 Uiso 1 1 calc R U . . .
C93 C 0.7549(4) 0.02505(13) -0.03003(9) 0.0376(7) Uani 1 1 d . . . . .
H93 H 0.6927 -0.0041 -0.0487 0.045 Uiso 1 1 calc R U . . .
C94 C 0.6821(4) 0.05555(12) 0.00213(9) 0.0324(6) Uani 1 1 d . . . . .
H94 H 0.5704 0.0470 0.0054 0.039 Uiso 1 1 calc R U . . .
C95 C 0.7847(3) 0.26109(10) 0.21124(8) 0.0245(5) Uani 1 1 d . . . . .
C96 C 0.9484(4) 0.25043(12) 0.20702(10) 0.0350(7) Uani 1 1 d . . . . .
C97 C 1.0351(4) 0.23004(14) 0.23757(13) 0.0492(9) Uani 1 1 d . . . . .
H97 H 1.1470 0.2235 0.2353 0.059 Uiso 1 1 calc R U . . .
C98 C 0.9612(5) 0.21921(15) 0.27100(12) 0.0509(10) Uani 1 1 d . . . . .
H98 H 1.0227 0.2063 0.2920 0.061 Uiso 1 1 calc R U . . .
C99 C 0.7979(5) 0.22720(13) 0.27394(10) 0.0420(8) Uani 1 1 d . . . . .
H99 H 0.7472 0.2189 0.2968 0.050 Uiso 1 1 calc R U . . .
C100 C 0.7063(4) 0.24720(11) 0.24398(8) 0.0287(6) Uani 1 1 d . . . . .
C101 C 1.0249(5) 0.26048(16) 0.16941(13) 0.0558(11) Uani 1 1 d . . . . .
H10D H 0.9658 0.2367 0.1453 0.084 Uiso 1 1 calc R U . . .
H10E H 1.1393 0.2515 0.1711 0.084 Uiso 1 1 calc R U . . .
H10F H 1.0193 0.2998 0.1673 0.084 Uiso 1 1 calc R U . . .
C102 C 0.5261(4) 0.25197(13) 0.24593(10) 0.0365(7) Uani 1 1 d . . . . .
H10G H 0.4942 0.2439 0.2719 0.055 Uiso 1 1 calc R U . . .
H10H H 0.4667 0.2252 0.2234 0.055 Uiso 1 1 calc R U . . .
H10I H 0.4996 0.2899 0.2438 0.055 Uiso 1 1 calc R U . . .
N4 N 0.5416(3) 0.36419(9) 0.14179(7) 0.0233(4) Uani 1 1 d . . . . .
N5 N 0.6584(3) 0.28107(9) 0.09213(6) 0.0217(4) Uani 1 1 d . . . . .
N6 N 0.5909(3) 0.18581(9) 0.11686(7) 0.0238(4) Uani 1 1 d . . . . .
O2 O 0.7107(3) 0.28973(8) 0.18496(6) 0.0312(4) Uani 1 1 d . . . . .
Bi2 Bi 0.50361(2) 0.27126(2) 0.14421(2) 0.02212(3) Uani 1 1 d . . . . .
C103 C 0.0597(4) 0.12303(12) 0.47050(8) 0.0290(6) Uani 1 1 d . . . . .
C104 C 0.1021(4) 0.07738(12) 0.48723(9) 0.0333(6) Uani 1 1 d . . . . .
H104 H 0.0564 0.0401 0.4786 0.040 Uiso 1 1 calc R U . . .
C105 C 0.2250(4) 0.09641(11) 0.51922(8) 0.0275(5) Uani 1 1 d . . . . .
C106 C 0.2531(3) 0.15365(11) 0.52050(8) 0.0249(5) Uani 1 1 d . . . . .
C107 C 0.3444(3) 0.19841(11) 0.54913(8) 0.0238(5) Uani 1 1 d . . . . .
C108 C 0.4447(4) 0.19123(11) 0.58312(8) 0.0279(5) Uani 1 1 d . . . . .
H108 H 0.4659 0.1549 0.5874 0.033 Uiso 1 1 calc R U . . .
C109 C 0.5121(4) 0.23797(12) 0.61037(8) 0.0296(6) Uani 1 1 d . . . . .
H109 H 0.5783 0.2336 0.6338 0.036 Uiso 1 1 calc R U . . .
C110 C 0.4848(3) 0.29096(12) 0.60396(8) 0.0275(5) Uani 1 1 d . . . . .
H110 H 0.5311 0.3229 0.6229 0.033 Uiso 1 1 calc R U . . .
C111 C 0.3879(3) 0.29712(11) 0.56912(8) 0.0238(5) Uani 1 1 d . . . . .
C112 C 0.3511(3) 0.34980(11) 0.55843(8) 0.0248(5) Uani 1 1 d . . . . .
C113 C 0.3865(3) 0.40560(11) 0.57833(8) 0.0264(5) Uani 1 1 d . . . . .
C114 C 0.3139(4) 0.43781(11) 0.55210(9) 0.0313(6) Uani 1 1 d . . . . .
H114 H 0.3176 0.4774 0.5567 0.038 Uiso 1 1 calc R U . . .
C115 C 0.2360(4) 0.40161(11) 0.51828(8) 0.0270(5) Uani 1 1 d . . . . .
C116 C -0.0640(4) 0.12710(11) 0.43653(9) 0.0295(6) Uani 1 1 d . . . . .
C117 C -0.0195(4) 0.11985(13) 0.39626(9) 0.0360(7) Uani 1 1 d . . . . .
C118 C -0.1397(5) 0.12470(14) 0.36534(9) 0.0414(8) Uani 1 1 d . . . . .
H118 H -0.1117 0.1194 0.3380 0.050 Uiso 1 1 calc R U . . .
C119 C -0.2969(4) 0.13694(13) 0.37330(10) 0.0390(7) Uani 1 1 d . . . . .
C120 C -0.3372(4) 0.14409(13) 0.41320(10) 0.0374(7) Uani 1 1 d . . . . .
H120 H -0.4447 0.1529 0.4191 0.045 Uiso 1 1 calc R U . . .
C121 C -0.2233(4) 0.13864(12) 0.44476(9) 0.0328(6) Uani 1 1 d . . . . .
C122 C 0.1511(5) 0.10758(18) 0.38679(11) 0.0529(9) Uani 1 1 d . . . . .
H12D H 0.2262 0.1399 0.3991 0.079 Uiso 1 1 calc R U . . .
H12E H 0.1565 0.0999 0.3572 0.079 Uiso 1 1 calc R U . . .
H12F H 0.1822 0.0750 0.3979 0.079 Uiso 1 1 calc R U . . .
C123 C -0.4253(5) 0.14149(19) 0.33978(12) 0.0575(11) Uani 1 1 d . . . . .
H12G H -0.3781 0.1345 0.3135 0.086 Uiso 1 1 calc R U . . .
H12H H -0.4645 0.1791 0.3447 0.086 Uiso 1 1 calc R U . . .
H12I H -0.5168 0.1139 0.3394 0.086 Uiso 1 1 calc R U . . .
C124 C -0.2754(4) 0.14504(16) 0.48749(10) 0.0441(8) Uani 1 1 d . . . . .
H12J H -0.2385 0.1141 0.4998 0.066 Uiso 1 1 calc R U . . .
H12K H -0.3947 0.1447 0.4866 0.066 Uiso 1 1 calc R U . . .
H12L H -0.2268 0.1805 0.5039 0.066 Uiso 1 1 calc R U . . .
C125 C 0.3028(4) 0.06104(11) 0.54558(9) 0.0313(6) Uani 1 1 d . . . . .
C126 C 0.4629(5) 0.04696(14) 0.54189(11) 0.0436(8) Uani 1 1 d . . . . .
H126 H 0.5249 0.0613 0.5229 0.052 Uiso 1 1 calc R U . . .
C127 C 0.5338(5) 0.01220(15) 0.56561(12) 0.0524(9) Uani 1 1 d . . . . .
H127 H 0.6432 0.0029 0.5625 0.063 Uiso 1 1 calc R U . . .
C128 C 0.4478(6) -0.00854(14) 0.59311(12) 0.0553(11) Uani 1 1 d . . . . .
H128 H 0.4966 -0.0322 0.6092 0.066 Uiso 1 1 calc R U . . .
C129 C 0.2893(6) 0.00502(15) 0.59742(11) 0.0556(11) Uani 1 1 d . . . . .
H129 H 0.2293 -0.0092 0.6168 0.067 Uiso 1 1 calc R U . . .
C130 C 0.2155(5) 0.03934(13) 0.57367(10) 0.0406(7) Uani 1 1 d . . . . .
H130 H 0.1055 0.0479 0.5767 0.049 Uiso 1 1 calc R U . . .
C131 C 0.1368(3) 0.41386(10) 0.48233(8) 0.0252(5) Uani 1 1 d . . . . .
C132 C 0.2110(3) 0.41881(11) 0.44677(9) 0.0274(5) Uani 1 1 d . . . . .
C133 C 0.1149(4) 0.42676(12) 0.41282(8) 0.0301(6) Uani 1 1 d . . . . .
H133 H 0.1651 0.4296 0.3886 0.036 Uiso 1 1 calc R U . . .
C134 C -0.0539(4) 0.43065(12) 0.41318(8) 0.0292(6) Uani 1 1 d . . . . .
C135 C -0.1228(3) 0.42771(11) 0.44908(9) 0.0282(5) Uani 1 1 d . . . . .
H135 H -0.2371 0.4306 0.4499 0.034 Uiso 1 1 calc R U . . .
C136 C -0.0308(4) 0.42062(11) 0.48401(8) 0.0271(5) Uani 1 1 d . . . . .
C137 C 0.3936(4) 0.41892(14) 0.44582(10) 0.0365(7) Uani 1 1 d . . . . .
H13D H 0.4206 0.4087 0.4175 0.055 Uiso 1 1 calc R U . . .
H13E H 0.4353 0.3918 0.4614 0.055 Uiso 1 1 calc R U . . .
H13F H 0.4437 0.4562 0.4579 0.055 Uiso 1 1 calc R U . . .
C138 C -0.1575(4) 0.43879(16) 0.37598(10) 0.0435(8) Uani 1 1 d . . . . .
H13G H -0.1635 0.4047 0.3550 0.065 Uiso 1 1 calc R U . . .
H13H H -0.1086 0.4700 0.3654 0.065 Uiso 1 1 calc R U . . .
H13I H -0.2677 0.4469 0.3834 0.065 Uiso 1 1 calc R U . . .
C139 C -0.1123(4) 0.42413(14) 0.52304(9) 0.0392(7) Uani 1 1 d . . . . .
H13J H -0.1248 0.4633 0.5348 0.059 Uiso 1 1 calc R U . . .
H13K H -0.0451 0.4076 0.5424 0.059 Uiso 1 1 calc R U . . .
H13L H -0.2201 0.4037 0.5174 0.059 Uiso 1 1 calc R U . . .
C140 C 0.4699(3) 0.42824(11) 0.61915(8) 0.0266(5) Uani 1 1 d . . . . .
C141 C 0.6149(4) 0.46167(13) 0.62361(9) 0.0335(6) Uani 1 1 d . . . . .
H141 H 0.6622 0.4697 0.6002 0.040 Uiso 1 1 calc R U . . .
C142 C 0.6909(4) 0.48344(14) 0.66230(10) 0.0406(7) Uani 1 1 d . . . . .
H142 H 0.7904 0.5060 0.6650 0.049 Uiso 1 1 calc R U . . .
C143 C 0.6242(4) 0.47275(12) 0.69671(9) 0.0342(6) Uani 1 1 d . . . . .
H143 H 0.6772 0.4876 0.7230 0.041 Uiso 1 1 calc R U . . .
C144 C 0.4796(4) 0.44031(14) 0.69253(10) 0.0416(7) Uani 1 1 d . . . . .
H144 H 0.4317 0.4329 0.7160 0.050 Uiso 1 1 calc R U . . .
C145 C 0.4036(4) 0.41841(14) 0.65412(10) 0.0400(7) Uani 1 1 d . . . . .
H145 H 0.3037 0.3961 0.6517 0.048 Uiso 1 1 calc R U . . .
C146 C 0.3783(3) 0.27143(11) 0.42062(8) 0.0252(5) Uani 1 1 d . . . . .
C147 C 0.5459(4) 0.28680(12) 0.42262(9) 0.0296(6) Uani 1 1 d . . . . .
C148 C 0.6094(4) 0.30600(13) 0.39026(10) 0.0357(6) Uani 1 1 d . . . . .
H148 H 0.7233 0.3156 0.3913 0.043 Uiso 1 1 calc R U . . .
C149 C 0.5088(4) 0.31137(14) 0.35650(10) 0.0404(7) Uani 1 1 d . . . . .
H149 H 0.5535 0.3238 0.3342 0.048 Uiso 1 1 calc R U . . .
C150 C 0.3423(4) 0.29854(14) 0.35549(9) 0.0363(7) Uani 1 1 d . . . . .
H150 H 0.2732 0.3031 0.3325 0.044 Uiso 1 1 calc R U . . .
C151 C 0.2742(4) 0.27911(12) 0.38742(8) 0.0290(6) Uani 1 1 d . . . . .
C152 C 0.6534(4) 0.28481(14) 0.46062(10) 0.0415(7) Uani 1 1 d . . . . .
H15D H 0.7653 0.2983 0.4576 0.062 Uiso 1 1 calc R U . . .
H15E H 0.6526 0.2463 0.4650 0.062 Uiso 1 1 calc R U . . .
H15F H 0.6123 0.3085 0.4841 0.062 Uiso 1 1 calc R U . . .
C153 C 0.0917(4) 0.26890(15) 0.38723(10) 0.0405(7) Uani 1 1 d . . . . .
H15G H 0.0513 0.2969 0.4084 0.061 Uiso 1 1 calc R U . . .
H15H H 0.0659 0.2315 0.3927 0.061 Uiso 1 1 calc R U . . .
H15I H 0.0393 0.2717 0.3605 0.061 Uiso 1 1 calc R U . . .
C154 C 0.0311(7) 0.2280(3) 0.6173(2) 0.102(2) Uani 1 1 d . . . . .
H15J H 0.1427 0.2422 0.6147 0.154 Uiso 1 1 calc R U . . .
H15K H 0.0346 0.1953 0.6303 0.154 Uiso 1 1 calc R U . . .
H15L H -0.0251 0.2571 0.6339 0.154 Uiso 1 1 calc R U . . .
C155 C -0.0511(6) 0.2130(2) 0.57939(16) 0.0748(14) Uani 1 1 d . . . . .
H15M H -0.1693 0.2058 0.5816 0.090 Uiso 1 1 calc R U . . .
H15N H -0.0094 0.1788 0.5640 0.090 Uiso 1 1 calc R U . . .
C156 C -0.1344(5) 0.30018(19) 0.56650(15) 0.0619(11) Uani 1 1 d . . . . .
H15O H -0.2403 0.2813 0.5702 0.074 Uiso 1 1 calc R U . . .
H15P H -0.1506 0.3171 0.5420 0.074 Uiso 1 1 calc R U . . .
C157 C -0.0915(8) 0.3458(2) 0.60219(14) 0.0834(17) Uani 1 1 d . . . . .
H15Q H -0.0978 0.3310 0.6273 0.125 Uiso 1 1 calc R U . . .
H15R H -0.1681 0.3749 0.6018 0.125 Uiso 1 1 calc R U . . .
H15S H 0.0198 0.3616 0.6011 0.125 Uiso 1 1 calc R U . . .
N7 N 0.1520(3) 0.16923(9) 0.49081(7) 0.0250(4) Uani 1 1 d . . . . .
N8 N 0.3201(3) 0.25072(9) 0.54284(6) 0.0220(4) Uani 1 1 d . . . . .
N9 N 0.2610(3) 0.34798(9) 0.52190(7) 0.0243(4) Uani 1 1 d . . . . .
O3 O 0.3247(3) 0.24611(8) 0.45014(6) 0.0321(4) Uani 1 1 d . . . . .
O4 O -0.0228(4) 0.25982(12) 0.55886(9) 0.0582(7) Uani 1 1 d . . . . .
Bi3 Bi 0.13911(2) 0.26172(2) 0.48985(2) 0.02215(3) Uani 1 1 d . . . . .
C158 C 0.233(3) 0.5895(10) 0.1848(7) 0.088(7) Uani 0.583(8) 1 d D U P A 1
H15A H 0.1177 0.5982 0.1838 0.133 Uiso 0.583(8) 1 calc R U P A 1
H15B H 0.2862 0.6049 0.2120 0.133 Uiso 0.583(8) 1 calc R U P A 1
H15C H 0.2391 0.5490 0.1788 0.133 Uiso 0.583(8) 1 calc R U P A 1
C159 C 0.314(2) 0.6140(8) 0.1547(4) 0.113(6) Uani 0.583(8) 1 d D U P A 1
H15T H 0.3240 0.6550 0.1644 0.135 Uiso 0.583(8) 1 calc R U P A 1
H15U H 0.4256 0.6014 0.1544 0.135 Uiso 0.583(8) 1 calc R U P A 1
C160 C 0.3239(9) 0.6304(4) 0.0914(2) 0.046(2) Uani 0.583(8) 1 d D U P A 1
H16A H 0.4071 0.6055 0.0803 0.055 Uiso 0.583(8) 1 calc R U P A 1
H16B H 0.3847 0.6632 0.1092 0.055 Uiso 0.583(8) 1 calc R U P A 1
C161 C 0.2527(11) 0.6494(6) 0.0590(4) 0.089(4) Uani 0.583(8) 1 d D U P A 1
H16C H 0.1341 0.6481 0.0603 0.133 Uiso 0.583(8) 1 calc R U P A 1
H16D H 0.2782 0.6258 0.0336 0.133 Uiso 0.583(8) 1 calc R U P A 1
H16E H 0.2947 0.6880 0.0599 0.133 Uiso 0.583(8) 1 calc R U P A 1
O5 O 0.2463(5) 0.60386(19) 0.11598(12) 0.0411(13) Uani 0.583(8) 1 d D U P A 1
C162 C 0.223(3) 0.5808(10) 0.1755(9) 0.058(5) Uani 0.417(8) 1 d D U P A 2
H16F H 0.1194 0.5960 0.1825 0.087 Uiso 0.417(8) 1 calc R U P A 2
H16G H 0.2767 0.5688 0.1992 0.087 Uiso 0.417(8) 1 calc R U P A 2
H16H H 0.2032 0.5488 0.1529 0.087 Uiso 0.417(8) 1 calc R U P A 2
C163 C 0.3268(16) 0.6228(4) 0.1637(4) 0.043(3) Uani 0.417(8) 1 d D U P A 2
H16I H 0.3561 0.6516 0.1886 0.052 Uiso 0.417(8) 1 calc R U P A 2
H16J H 0.4289 0.6053 0.1566 0.052 Uiso 0.417(8) 1 calc R U P A 2
C164 C 0.302(3) 0.6260(13) 0.0915(4) 0.106(9) Uiso 0.417(8) 1 d D U P A 2
H16K H 0.3202 0.5877 0.0957 0.128 Uiso 0.417(8) 1 calc R U P A 2
H16L H 0.4136 0.6423 0.0896 0.128 Uiso 0.417(8) 1 calc R U P A 2
C165 C 0.2482(11) 0.6123(4) 0.0472(3) 0.041(2) Uani 0.417(8) 1 d D U P A 2
H16M H 0.1315 0.6176 0.0432 0.061 Uiso 0.417(8) 1 calc R U P A 2
H16N H 0.2674 0.5734 0.0364 0.061 Uiso 0.417(8) 1 calc R U P A 2
H16O H 0.3101 0.6369 0.0330 0.061 Uiso 0.417(8) 1 calc R U P A 2
O6 O 0.2842(8) 0.6512(3) 0.1331(2) 0.058(2) Uani 0.417(8) 1 d D U P A 2


_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
C1 N1 1.365(3) . ?
C1 C2 1.388(4) . ?
C1 C14 1.482(4) . ?
C2 C3 1.407(4) . ?
C3 C4 1.411(4) . ?
C3 C23 1.476(4) . ?
C4 N1 1.373(3) . ?
C4 C5 1.448(3) . ?
C5 N2 1.366(3) . ?
C5 C6 1.403(4) . ?
C6 C7 1.382(4) . ?
C7 C8 1.381(4) . ?
C8 C9 1.395(4) . ?
C9 N2 1.362(3) . ?
C9 C10 1.444(4) . ?
C10 N3 1.370(3) . ?
C10 C11 1.408(4) . ?
C11 C12 1.412(4) . ?
C11 C38 1.481(4) . ?
C12 C13 1.389(4) . ?
C13 N3 1.363(3) . ?
C13 C29 1.480(4) . ?
C14 C19 1.398(4) . ?
C14 C15 1.407(4) . ?
C15 C16 1.390(4) . ?
C15 C20 1.506(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.388(4) . ?
C17 C21 1.501(4) . ?
C18 C19 1.388(4) . ?
C19 C22 1.512(4) . ?
C23 C28 1.394(4) . ?
C23 C24 1.398(4) . ?
C24 C25 1.393(4) . ?
C25 C26 1.378(5) . ?
C26 C27 1.384(5) . ?
C27 C28 1.391(4) . ?
C29 C34 1.402(4) . ?
C29 C30 1.405(4) . ?
C30 C31 1.392(4) . ?
C30 C35 1.503(4) . ?
C31 C32 1.382(4) . ?
C32 C33 1.390(5) . ?
C32 C36 1.511(4) . ?
C33 C34 1.397(4) . ?
C34 C37 1.511(4) . ?
C38 C39 1.392(4) . ?
C38 C43 1.393(4) . ?
C39 C40 1.386(4) . ?
C40 C41 1.381(5) . ?
C41 C42 1.383(5) . ?
C42 C43 1.385(4) . ?
C44 O1 1.363(4) . ?
C44 C49 1.396(5) . ?
C44 C45 1.401(5) . ?
C45 C46 1.390(5) . ?
C45 C50 1.502(5) . ?
C46 C47 1.380(6) . ?
C47 C48 1.382(6) . ?
C48 C49 1.402(5) . ?
C49 C51 1.496(5) . ?
N1 Bi1 2.262(2) . ?
N2 Bi1 2.301(2) . ?
N3 Bi1 2.305(2) . ?
O1 Bi1 2.077(2) . ?
C52 N4 1.363(3) . ?
C52 C53 1.393(4) . ?
C52 C65 1.486(4) . ?
C53 C54 1.411(4) . ?
C54 C55 1.407(4) . ?
C54 C74 1.484(4) . ?
C55 N4 1.372(3) . ?
C55 C56 1.449(4) . ?
C56 N5 1.366(3) . ?
C56 C57 1.395(4) . ?
C57 C58 1.381(4) . ?
C58 C59 1.381(4) . ?
C59 C60 1.394(4) . ?
C60 N5 1.364(3) . ?
C60 C61 1.452(4) . ?
C61 N6 1.378(3) . ?
C61 C62 1.405(4) . ?
C62 C63 1.406(4) . ?
C62 C89 1.481(4) . ?
C63 C64 1.384(4) . ?
C64 N6 1.367(3) . ?
C64 C80 1.489(4) . ?
C65 C66 1.406(4) . ?
C65 C70 1.411(4) . ?
C66 C67 1.395(4) . ?
C66 C71 1.508(4) . ?
C67 C68 1.395(4) . ?
C68 C69 1.387(4) . ?
C68 C72 1.498(4) . ?
C69 C70 1.387(4) . ?
C70 C73 1.510(4) . ?
C74 C75 1.392(5) . ?
C74 C79 1.399(4) . ?
C75 C76 1.396(5) . ?
C76 C77 1.359(6) . ?
C77 C78 1.375(6) . ?
C78 C79 1.391(5) . ?
C80 C85 1.400(4) . ?
C80 C81 1.404(4) . ?
C81 C82 1.392(4) . ?
C81 C86 1.503(4) . ?
C82 C83 1.394(4) . ?
C83 C84 1.382(4) . ?
C83 C87 1.513(4) . ?
C84 C85 1.393(4) . ?
C85 C88 1.506(4) . ?
C89 C90 1.392(4) . ?
C89 C94 1.398(4) . ?
C90 C91 1.391(4) . ?
C91 C92 1.379(5) . ?
C92 C93 1.378(5) . ?
C93 C94 1.388(4) . ?
C95 O2 1.356(3) . ?
C95 C96 1.400(4) . ?
C95 C100 1.401(4) . ?
C96 C97 1.390(5) . ?
C96 C101 1.506(5) . ?
C97 C98 1.376(6) . ?
C98 C99 1.378(6) . ?
C99 C100 1.390(4) . ?
C100 C102 1.500(4) . ?
N4 Bi2 2.295(2) . ?
N5 Bi2 2.279(2) . ?
N6 Bi2 2.297(2) . ?
O2 Bi2 2.0756(19) . ?
C103 N7 1.361(4) . ?
C103 C104 1.391(4) . ?
C103 C116 1.492(4) . ?
C104 C105 1.410(4) . ?
C105 C106 1.398(4) . ?
C105 C125 1.485(4) . ?
C106 N7 1.373(3) . ?
C106 C107 1.445(4) . ?
C107 N8 1.359(3) . ?
C107 C108 1.401(4) . ?
C108 C109 1.382(4) . ?
C109 C110 1.381(4) . ?
C110 C111 1.402(4) . ?
C111 N8 1.362(3) . ?
C111 C112 1.443(4) . ?
C112 N9 1.376(3) . ?
C112 C113 1.406(4) . ?
C113 C114 1.410(4) . ?
C113 C140 1.478(4) . ?
C114 C115 1.389(4) . ?
C115 N9 1.366(3) . ?
C115 C131 1.492(4) . ?
C116 C121 1.394(5) . ?
C116 C117 1.408(4) . ?
C117 C118 1.406(5) . ?
C117 C122 1.498(5) . ?
C118 C119 1.379(5) . ?
C119 C120 1.385(5) . ?
C119 C123 1.509(4) . ?
C120 C121 1.392(4) . ?
C121 C124 1.510(4) . ?
C125 C126 1.390(5) . ?
C125 C130 1.391(4) . ?
C126 C127 1.393(5) . ?
C127 C128 1.358(6) . ?
C128 C129 1.376(7) . ?
C129 C130 1.395(5) . ?
C131 C132 1.403(4) . ?
C131 C136 1.403(4) . ?
C132 C133 1.388(4) . ?
C132 C137 1.506(4) . ?
C133 C134 1.399(4) . ?
C134 C135 1.382(4) . ?
C134 C138 1.509(4) . ?
C135 C136 1.391(4) . ?
C136 C139 1.506(4) . ?
C140 C145 1.386(4) . ?
C140 C141 1.390(4) . ?
C141 C142 1.392(4) . ?
C142 C143 1.377(5) . ?
C143 C144 1.375(5) . ?
C144 C145 1.385(4) . ?
C146 O3 1.351(3) . ?
C146 C151 1.401(4) . ?
C146 C147 1.403(4) . ?
C147 C148 1.387(4) . ?
C147 C152 1.507(4) . ?
C148 C149 1.384(5) . ?
C149 C150 1.385(5) . ?
C150 C151 1.393(4) . ?
C151 C153 1.509(4) . ?
C154 C155 1.369(8) . ?
C155 O4 1.460(6) . ?
C156 O4 1.389(5) . ?
C156 C157 1.480(7) . ?
N7 Bi3 2.277(2) . ?
N8 Bi3 2.298(2) . ?
N9 Bi3 2.315(2) . ?
O3 Bi3 2.1064(19) . ?
C158 C159 1.450(11) . ?
C159 O5 1.346(11) . ?
C160 O5 1.319(9) . ?
C160 C161 1.367(10) . ?
C162 C163 1.429(12) . ?
C163 O6 1.378(11) . ?
C164 O6 1.438(13) . ?
C164 C165 1.489(13) . ?

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
N1 C1 C2 108.6(2) . . ?
N1 C1 C14 119.8(2) . . ?
C2 C1 C14 131.6(2) . . ?
C1 C2 C3 108.2(2) . . ?
C2 C3 C4 105.7(2) . . ?
C2 C3 C23 123.7(2) . . ?
C4 C3 C23 130.5(2) . . ?
N1 C4 C3 108.9(2) . . ?
N1 C4 C5 115.1(2) . . ?
C3 C4 C5 135.7(2) . . ?
N2 C5 C6 119.3(2) . . ?
N2 C5 C4 115.1(2) . . ?
C6 C5 C4 125.6(2) . . ?
C7 C6 C5 119.2(2) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 119.2(2) . . ?
N2 C9 C8 119.8(2) . . ?
N2 C9 C10 115.3(2) . . ?
C8 C9 C10 124.8(2) . . ?
N3 C10 C11 109.5(2) . . ?
N3 C10 C9 116.9(2) . . ?
C11 C10 C9 133.5(2) . . ?
C10 C11 C12 105.3(2) . . ?
C10 C11 C38 130.2(2) . . ?
C12 C11 C38 124.4(2) . . ?
C13 C12 C11 108.0(2) . . ?
N3 C13 C12 109.0(2) . . ?
N3 C13 C29 122.1(2) . . ?
C12 C13 C29 128.9(2) . . ?
C19 C14 C15 119.7(2) . . ?
C19 C14 C1 120.0(2) . . ?
C15 C14 C1 120.3(2) . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 C20 120.3(2) . . ?
C14 C15 C20 120.6(2) . . ?
C15 C16 C17 121.8(3) . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 C21 120.8(3) . . ?
C16 C17 C21 121.0(3) . . ?
C17 C18 C19 121.7(3) . . ?
C18 C19 C14 119.5(3) . . ?
C18 C19 C22 119.4(3) . . ?
C14 C19 C22 121.1(3) . . ?
C28 C23 C24 117.8(3) . . ?
C28 C23 C3 122.4(2) . . ?
C24 C23 C3 119.7(2) . . ?
C25 C24 C23 120.7(3) . . ?
C26 C25 C24 120.7(3) . . ?
C25 C26 C27 119.4(3) . . ?
C26 C27 C28 120.2(3) . . ?
C27 C28 C23 121.2(3) . . ?
C34 C29 C30 119.8(3) . . ?
C34 C29 C13 120.7(3) . . ?
C30 C29 C13 119.5(2) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 C35 119.4(3) . . ?
C29 C30 C35 121.1(3) . . ?
C32 C31 C30 121.6(3) . . ?
C31 C32 C33 118.4(3) . . ?
C31 C32 C36 120.0(3) . . ?
C33 C32 C36 121.5(3) . . ?
C32 C33 C34 121.8(3) . . ?
C33 C34 C29 118.9(3) . . ?
C33 C34 C37 119.8(3) . . ?
C29 C34 C37 121.3(3) . . ?
C39 C38 C43 118.2(3) . . ?
C39 C38 C11 119.6(3) . . ?
C43 C38 C11 122.1(2) . . ?
C40 C39 C38 120.9(3) . . ?
C41 C40 C39 120.1(3) . . ?
C40 C41 C42 119.7(3) . . ?
C41 C42 C43 120.1(3) . . ?
C42 C43 C38 120.9(3) . . ?
O1 C44 C49 120.8(3) . . ?
O1 C44 C45 117.2(3) . . ?
C49 C44 C45 121.7(3) . . ?
C46 C45 C44 118.2(3) . . ?
C46 C45 C50 121.2(3) . . ?
C44 C45 C50 120.6(3) . . ?
C47 C46 C45 121.0(3) . . ?
C46 C47 C48 120.1(3) . . ?
C47 C48 C49 120.9(3) . . ?
C44 C49 C48 117.9(3) . . ?
C44 C49 C51 121.1(3) . . ?
C48 C49 C51 121.0(3) . . ?
C1 N1 C4 108.6(2) . . ?
C1 N1 Bi1 131.09(18) . . ?
C4 N1 Bi1 120.27(16) . . ?
C9 N2 C5 121.6(2) . . ?
C9 N2 Bi1 118.76(17) . . ?
C5 N2 Bi1 119.31(16) . . ?
C13 N3 C10 108.1(2) . . ?
C13 N3 Bi1 132.93(18) . . ?
C10 N3 Bi1 116.98(17) . . ?
C44 O1 Bi1 133.49(19) . . ?
O1 Bi1 N1 81.73(8) . . ?
O1 Bi1 N2 93.09(9) . . ?
N1 Bi1 N2 69.86(8) . . ?
O1 Bi1 N3 93.05(8) . . ?
N1 Bi1 N3 139.71(8) . . ?
N2 Bi1 N3 70.58(8) . . ?
N4 C52 C53 108.6(2) . . ?
N4 C52 C65 120.3(2) . . ?
C53 C52 C65 131.2(2) . . ?
C52 C53 C54 108.2(2) . . ?
C55 C54 C53 105.4(2) . . ?
C55 C54 C74 131.0(3) . . ?
C53 C54 C74 123.6(2) . . ?
N4 C55 C54 109.3(2) . . ?
N4 C55 C56 116.2(2) . . ?
C54 C55 C56 134.0(2) . . ?
N5 C56 C57 118.9(2) . . ?
N5 C56 C55 115.8(2) . . ?
C57 C56 C55 125.3(2) . . ?
C58 C57 C56 119.6(2) . . ?
C57 C58 C59 120.8(3) . . ?
C58 C59 C60 119.1(2) . . ?
N5 C60 C59 119.5(2) . . ?
N5 C60 C61 116.0(2) . . ?
C59 C60 C61 124.6(2) . . ?
N6 C61 C62 109.7(2) . . ?
N6 C61 C60 116.3(2) . . ?
C62 C61 C60 133.9(2) . . ?
C61 C62 C63 105.2(2) . . ?
C61 C62 C89 132.5(2) . . ?
C63 C62 C89 122.3(2) . . ?
C64 C63 C62 108.6(2) . . ?
N6 C64 C63 108.9(2) . . ?
N6 C64 C80 122.0(2) . . ?
C63 C64 C80 129.1(2) . . ?
C66 C65 C70 119.2(3) . . ?
C66 C65 C52 120.8(2) . . ?
C70 C65 C52 120.0(2) . . ?
C67 C66 C65 119.2(2) . . ?
C67 C66 C71 118.9(2) . . ?
C65 C66 C71 121.7(3) . . ?
C68 C67 C66 122.1(3) . . ?
C69 C68 C67 117.6(3) . . ?
C69 C68 C72 120.8(3) . . ?
C67 C68 C72 121.6(3) . . ?
C68 C69 C70 122.4(3) . . ?
C69 C70 C65 119.4(3) . . ?
C69 C70 C73 118.2(3) . . ?
C65 C70 C73 122.4(3) . . ?
C75 C74 C79 116.9(3) . . ?
C75 C74 C54 123.1(3) . . ?
C79 C74 C54 119.9(3) . . ?
C74 C75 C76 121.6(3) . . ?
C77 C76 C75 120.0(4) . . ?
C76 C77 C78 120.2(3) . . ?
C77 C78 C79 120.2(4) . . ?
C78 C79 C74 121.1(4) . . ?
C85 C80 C81 119.9(2) . . ?
C85 C80 C64 119.8(2) . . ?
C81 C80 C64 120.2(2) . . ?
C82 C81 C80 119.0(2) . . ?
C82 C81 C86 119.3(3) . . ?
C80 C81 C86 121.7(3) . . ?
C81 C82 C83 121.8(3) . . ?
C84 C83 C82 118.2(3) . . ?
C84 C83 C87 120.8(3) . . ?
C82 C83 C87 121.0(3) . . ?
C83 C84 C85 121.8(3) . . ?
C84 C85 C80 119.2(3) . . ?
C84 C85 C88 119.2(3) . . ?
C80 C85 C88 121.5(3) . . ?
C90 C89 C94 118.2(3) . . ?
C90 C89 C62 123.0(2) . . ?
C94 C89 C62 118.5(3) . . ?
C91 C90 C89 120.7(3) . . ?
C92 C91 C90 120.3(3) . . ?
C93 C92 C91 119.7(3) . . ?
C92 C93 C94 120.3(3) . . ?
C93 C94 C89 120.8(3) . . ?
O2 C95 C96 117.7(3) . . ?
O2 C95 C100 121.5(2) . . ?
C96 C95 C100 120.5(3) . . ?
C97 C96 C95 118.8(3) . . ?
C97 C96 C101 121.9(3) . . ?
C95 C96 C101 119.3(3) . . ?
C98 C97 C96 121.0(3) . . ?
C97 C98 C99 119.9(3) . . ?
C98 C99 C100 121.1(3) . . ?
C99 C100 C95 118.6(3) . . ?
C99 C100 C102 120.7(3) . . ?
C95 C100 C102 120.7(3) . . ?
C52 N4 C55 108.5(2) . . ?
C52 N4 Bi2 132.29(18) . . ?
C55 N4 Bi2 118.03(16) . . ?
C60 N5 C56 122.1(2) . . ?
C60 N5 Bi2 118.84(17) . . ?
C56 N5 Bi2 119.03(17) . . ?
C64 N6 C61 107.7(2) . . ?
C64 N6 Bi2 133.78(18) . . ?
C61 N6 Bi2 117.40(16) . . ?
C95 O2 Bi2 132.70(16) . . ?
O2 Bi2 N5 89.81(8) . . ?
O2 Bi2 N4 82.51(8) . . ?
N5 Bi2 N4 70.83(8) . . ?
O2 Bi2 N6 91.56(8) . . ?
N5 Bi2 N6 71.09(8) . . ?
N4 Bi2 N6 141.44(8) . . ?
N7 C103 C104 108.9(2) . . ?
N7 C103 C116 120.5(2) . . ?
C104 C103 C116 130.6(3) . . ?
C103 C104 C105 107.7(2) . . ?
C106 C105 C104 105.8(2) . . ?
C106 C105 C125 129.1(3) . . ?
C104 C105 C125 125.2(2) . . ?
N7 C106 C105 109.5(2) . . ?
N7 C106 C107 116.2(2) . . ?
C105 C106 C107 133.6(2) . . ?
N8 C107 C108 119.7(2) . . ?
N8 C107 C106 115.5(2) . . ?
C108 C107 C106 124.7(2) . . ?
C109 C108 C107 118.8(2) . . ?
C108 C109 C110 121.0(3) . . ?
C109 C110 C111 119.3(3) . . ?
N8 C111 C110 119.2(2) . . ?
N8 C111 C112 115.7(2) . . ?
C110 C111 C112 125.1(2) . . ?
N9 C112 C113 109.7(2) . . ?
N9 C112 C111 117.2(2) . . ?
C113 C112 C111 133.1(2) . . ?
C112 C113 C114 105.3(2) . . ?
C112 C113 C140 129.5(2) . . ?
C114 C113 C140 125.0(2) . . ?
C115 C114 C113 108.2(2) . . ?
N9 C115 C114 109.0(2) . . ?
N9 C115 C131 121.0(2) . . ?
C114 C115 C131 130.0(2) . . ?
C121 C116 C117 120.1(3) . . ?
C121 C116 C103 119.9(3) . . ?
C117 C116 C103 120.0(3) . . ?
C118 C117 C116 118.0(3) . . ?
C118 C117 C122 121.1(3) . . ?
C116 C117 C122 120.9(3) . . ?
C119 C118 C117 122.3(3) . . ?
C118 C119 C120 118.5(3) . . ?
C118 C119 C123 121.8(3) . . ?
C120 C119 C123 119.7(4) . . ?
C119 C120 C121 121.3(3) . . ?
C120 C121 C116 119.8(3) . . ?
C120 C121 C124 119.1(3) . . ?
C116 C121 C124 121.1(3) . . ?
C126 C125 C130 118.0(3) . . ?
C126 C125 C105 121.1(3) . . ?
C130 C125 C105 120.9(3) . . ?
C125 C126 C127 121.0(4) . . ?
C128 C127 C126 120.5(4) . . ?
C127 C128 C129 119.5(3) . . ?
C128 C129 C130 120.9(4) . . ?
C125 C130 C129 120.1(4) . . ?
C132 C131 C136 119.8(2) . . ?
C132 C131 C115 120.1(3) . . ?
C136 C131 C115 120.2(3) . . ?
C133 C132 C131 119.2(3) . . ?
C133 C132 C137 119.8(3) . . ?
C131 C132 C137 120.9(3) . . ?
C132 C133 C134 121.9(3) . . ?
C135 C134 C133 117.7(3) . . ?
C135 C134 C138 120.8(3) . . ?
C133 C134 C138 121.4(3) . . ?
C134 C135 C136 122.3(3) . . ?
C135 C136 C131 118.9(3) . . ?
C135 C136 C139 118.8(3) . . ?
C131 C136 C139 122.1(3) . . ?
C145 C140 C141 118.0(3) . . ?
C145 C140 C113 121.2(3) . . ?
C141 C140 C113 120.8(3) . . ?
C140 C141 C142 120.2(3) . . ?
C143 C142 C141 121.0(3) . . ?
C144 C143 C142 119.1(3) . . ?
C143 C144 C145 120.1(3) . . ?
C144 C145 C140 121.6(3) . . ?
O3 C146 C151 122.0(3) . . ?
O3 C146 C147 117.7(2) . . ?
C151 C146 C147 120.1(3) . . ?
C148 C147 C146 119.5(3) . . ?
C148 C147 C152 120.7(3) . . ?
C146 C147 C152 119.7(3) . . ?
C149 C148 C147 120.7(3) . . ?
C148 C149 C150 119.5(3) . . ?
C149 C150 C151 121.4(3) . . ?
C150 C151 C146 118.6(3) . . ?
C150 C151 C153 120.8(3) . . ?
C146 C151 C153 120.5(3) . . ?
C154 C155 O4 106.3(5) . . ?
O4 C156 C157 116.6(4) . . ?
C103 N7 C106 108.1(2) . . ?
C103 N7 Bi3 132.32(19) . . ?
C106 N7 Bi3 118.86(17) . . ?
C107 N8 C111 122.0(2) . . ?
C107 N8 Bi3 119.09(17) . . ?
C111 N8 Bi3 118.59(16) . . ?
C115 N9 C112 107.8(2) . . ?
C115 N9 Bi3 133.83(18) . . ?
C112 N9 Bi3 116.39(16) . . ?
C146 O3 Bi3 133.41(17) . . ?
C156 O4 C155 113.5(3) . . ?
O3 Bi3 N7 82.52(8) . . ?
O3 Bi3 N8 89.15(8) . . ?
N7 Bi3 N8 70.36(8) . . ?
O3 Bi3 N9 93.33(8) . . ?
N7 Bi3 N9 140.76(8) . . ?
N8 Bi3 N9 70.58(8) . . ?
O5 C159 C158 118.9(16) . . ?
O5 C160 C161 125.6(7) . . ?
C160 O5 C159 114.4(9) . . ?
O6 C163 C162 124.4(17) . . ?
O6 C164 C165 153(2) . . ?
C163 O6 C164 119.4(13) . . ?

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
N1 C1 C2 C3 1.5(3) . . . . ?
C14 C1 C2 C3 -176.3(3) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C1 C2 C3 C23 174.6(2) . . . . ?
C2 C3 C4 N1 1.3(3) . . . . ?
C23 C3 C4 N1 -174.6(3) . . . . ?
C2 C3 C4 C5 -172.1(3) . . . . ?
C23 C3 C4 C5 12.0(5) . . . . ?
N1 C4 C5 N2 6.2(3) . . . . ?
C3 C4 C5 N2 179.4(3) . . . . ?
N1 C4 C5 C6 -172.0(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
N2 C5 C6 C7 -1.8(4) . . . . ?
C4 C5 C6 C7 176.4(3) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 N2 -1.0(4) . . . . ?
C7 C8 C9 C10 -179.7(3) . . . . ?
N2 C9 C10 N3 -12.1(4) . . . . ?
C8 C9 C10 N3 166.6(3) . . . . ?
N2 C9 C10 C11 168.2(3) . . . . ?
C8 C9 C10 C11 -13.1(5) . . . . ?
N3 C10 C11 C12 -0.4(3) . . . . ?
C9 C10 C11 C12 179.4(3) . . . . ?
N3 C10 C11 C38 177.0(3) . . . . ?
C9 C10 C11 C38 -3.3(5) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C38 C11 C12 C13 -176.6(3) . . . . ?
C11 C12 C13 N3 -1.3(3) . . . . ?
C11 C12 C13 C29 -178.5(3) . . . . ?
N1 C1 C14 C19 -87.2(3) . . . . ?
C2 C1 C14 C19 90.3(4) . . . . ?
N1 C1 C14 C15 91.3(3) . . . . ?
C2 C1 C14 C15 -91.1(4) . . . . ?
C19 C14 C15 C16 2.6(4) . . . . ?
C1 C14 C15 C16 -175.9(2) . . . . ?
C19 C14 C15 C20 -178.0(3) . . . . ?
C1 C14 C15 C20 3.5(4) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
C20 C15 C16 C17 178.9(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C17 C21 -179.7(3) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C21 C17 C18 C19 -179.1(3) . . . . ?
C17 C18 C19 C14 -0.7(4) . . . . ?
C17 C18 C19 C22 179.4(3) . . . . ?
C15 C14 C19 C18 -1.4(4) . . . . ?
C1 C14 C19 C18 177.1(2) . . . . ?
C15 C14 C19 C22 178.5(3) . . . . ?
C1 C14 C19 C22 -3.0(4) . . . . ?
C2 C3 C23 C28 -131.1(3) . . . . ?
C4 C3 C23 C28 44.2(4) . . . . ?
C2 C3 C23 C24 44.7(4) . . . . ?
C4 C3 C23 C24 -140.0(3) . . . . ?
C28 C23 C24 C25 -1.7(4) . . . . ?
C3 C23 C24 C25 -177.6(3) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
C24 C23 C28 C27 1.7(4) . . . . ?
C3 C23 C28 C27 177.5(3) . . . . ?
N3 C13 C29 C34 81.4(4) . . . . ?
C12 C13 C29 C34 -101.7(4) . . . . ?
N3 C13 C29 C30 -100.0(3) . . . . ?
C12 C13 C29 C30 76.9(4) . . . . ?
C34 C29 C30 C31 -0.3(4) . . . . ?
C13 C29 C30 C31 -178.9(2) . . . . ?
C34 C29 C30 C35 178.8(3) . . . . ?
C13 C29 C30 C35 0.2(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C35 C30 C31 C32 -179.5(3) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C30 C31 C32 C36 179.6(3) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C36 C32 C33 C34 -179.3(3) . . . . ?
C32 C33 C34 C29 -0.1(5) . . . . ?
C32 C33 C34 C37 178.4(3) . . . . ?
C30 C29 C34 C33 0.5(4) . . . . ?
C13 C29 C34 C33 179.1(3) . . . . ?
C30 C29 C34 C37 -177.9(3) . . . . ?
C13 C29 C34 C37 0.7(4) . . . . ?
C10 C11 C38 C39 134.2(3) . . . . ?
C12 C11 C38 C39 -48.9(4) . . . . ?
C10 C11 C38 C43 -48.9(4) . . . . ?
C12 C11 C38 C43 128.0(3) . . . . ?
C43 C38 C39 C40 0.2(4) . . . . ?
C11 C38 C39 C40 177.2(3) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C40 C41 C42 C43 -0.1(5) . . . . ?
C41 C42 C43 C38 0.3(5) . . . . ?
C39 C38 C43 C42 -0.4(4) . . . . ?
C11 C38 C43 C42 -177.3(3) . . . . ?
O1 C44 C45 C46 169.0(3) . . . . ?
C49 C44 C45 C46 -5.0(5) . . . . ?
O1 C44 C45 C50 -11.7(4) . . . . ?
C49 C44 C45 C50 174.3(3) . . . . ?
C44 C45 C46 C47 2.1(5) . . . . ?
C50 C45 C46 C47 -177.1(3) . . . . ?
C45 C46 C47 C48 1.4(6) . . . . ?
C46 C47 C48 C49 -2.3(6) . . . . ?
O1 C44 C49 C48 -169.6(3) . . . . ?
C45 C44 C49 C48 4.1(5) . . . . ?
O1 C44 C49 C51 11.3(4) . . . . ?
C45 C44 C49 C51 -175.0(3) . . . . ?
C47 C48 C49 C44 -0.4(5) . . . . ?
C47 C48 C49 C51 178.7(3) . . . . ?
C2 C1 N1 C4 -0.6(3) . . . . ?
C14 C1 N1 C4 177.4(2) . . . . ?
C2 C1 N1 Bi1 -179.05(18) . . . . ?
C14 C1 N1 Bi1 -1.0(4) . . . . ?
C3 C4 N1 C1 -0.4(3) . . . . ?
C5 C4 N1 C1 174.5(2) . . . . ?
C3 C4 N1 Bi1 178.18(16) . . . . ?
C5 C4 N1 Bi1 -6.9(3) . . . . ?
C8 C9 N2 C5 -0.1(4) . . . . ?
C10 C9 N2 C5 178.6(2) . . . . ?
C8 C9 N2 Bi1 -174.0(2) . . . . ?
C10 C9 N2 Bi1 4.8(3) . . . . ?
C6 C5 N2 C9 1.5(4) . . . . ?
C4 C5 N2 C9 -176.8(2) . . . . ?
C6 C5 N2 Bi1 175.39(19) . . . . ?
C4 C5 N2 Bi1 -3.0(3) . . . . ?
C12 C13 N3 C10 1.1(3) . . . . ?
C29 C13 N3 C10 178.5(3) . . . . ?
C12 C13 N3 Bi1 164.1(2) . . . . ?
C29 C13 N3 Bi1 -18.4(4) . . . . ?
C11 C10 N3 C13 -0.4(3) . . . . ?
C9 C10 N3 C13 179.8(2) . . . . ?
C11 C10 N3 Bi1 -166.58(18) . . . . ?
C9 C10 N3 Bi1 13.6(3) . . . . ?
C49 C44 O1 Bi1 -70.5(4) . . . . ?
C45 C44 O1 Bi1 115.5(3) . . . . ?
N4 C52 C53 C54 0.1(3) . . . . ?
C65 C52 C53 C54 -178.6(3) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
C52 C53 C54 C74 178.8(3) . . . . ?
C53 C54 C55 N4 -1.0(3) . . . . ?
C74 C54 C55 N4 -179.0(3) . . . . ?
C53 C54 C55 C56 170.3(3) . . . . ?
C74 C54 C55 C56 -7.7(5) . . . . ?
N4 C55 C56 N5 1.2(3) . . . . ?
C54 C55 C56 N5 -169.7(3) . . . . ?
N4 C55 C56 C57 179.9(2) . . . . ?
C54 C55 C56 C57 9.0(5) . . . . ?
N5 C56 C57 C58 -0.1(4) . . . . ?
C55 C56 C57 C58 -178.8(3) . . . . ?
C56 C57 C58 C59 -1.1(4) . . . . ?
C57 C58 C59 C60 0.5(4) . . . . ?
C58 C59 C60 N5 1.3(4) . . . . ?
C58 C59 C60 C61 -178.6(3) . . . . ?
N5 C60 C61 N6 -2.6(3) . . . . ?
C59 C60 C61 N6 177.4(2) . . . . ?
N5 C60 C61 C62 172.8(3) . . . . ?
C59 C60 C61 C62 -7.2(5) . . . . ?
N6 C61 C62 C63 0.5(3) . . . . ?
C60 C61 C62 C63 -175.1(3) . . . . ?
N6 C61 C62 C89 -179.7(3) . . . . ?
C60 C61 C62 C89 4.7(5) . . . . ?
C61 C62 C63 C64 -0.4(3) . . . . ?
C89 C62 C63 C64 179.7(3) . . . . ?
C62 C63 C64 N6 0.2(3) . . . . ?
C62 C63 C64 C80 -179.5(3) . . . . ?
N4 C52 C65 C66 70.7(3) . . . . ?
C53 C52 C65 C66 -110.7(3) . . . . ?
N4 C52 C65 C70 -107.3(3) . . . . ?
C53 C52 C65 C70 71.3(4) . . . . ?
C70 C65 C66 C67 4.2(4) . . . . ?
C52 C65 C66 C67 -173.9(2) . . . . ?
C70 C65 C66 C71 -171.5(2) . . . . ?
C52 C65 C66 C71 10.4(4) . . . . ?
C65 C66 C67 C68 -1.2(4) . . . . ?
C71 C66 C67 C68 174.6(2) . . . . ?
C66 C67 C68 C69 -2.1(4) . . . . ?
C66 C67 C68 C72 179.4(3) . . . . ?
C67 C68 C69 C70 2.5(4) . . . . ?
C72 C68 C69 C70 -179.0(3) . . . . ?
C68 C69 C70 C65 0.5(4) . . . . ?
C68 C69 C70 C73 -178.6(3) . . . . ?
C66 C65 C70 C69 -3.8(4) . . . . ?
C52 C65 C70 C69 174.2(2) . . . . ?
C66 C65 C70 C73 175.1(3) . . . . ?
C52 C65 C70 C73 -6.8(4) . . . . ?
C55 C54 C74 C75 -55.1(4) . . . . ?
C53 C54 C74 C75 127.2(3) . . . . ?
C55 C54 C74 C79 127.4(4) . . . . ?
C53 C54 C74 C79 -50.4(4) . . . . ?
C79 C74 C75 C76 -1.4(5) . . . . ?
C54 C74 C75 C76 -178.9(3) . . . . ?
C74 C75 C76 C77 0.2(5) . . . . ?
C75 C76 C77 C78 1.1(6) . . . . ?
C76 C77 C78 C79 -1.0(6) . . . . ?
C77 C78 C79 C74 -0.2(6) . . . . ?
C75 C74 C79 C78 1.4(5) . . . . ?
C54 C74 C79 C78 179.1(3) . . . . ?
N6 C64 C80 C85 79.1(3) . . . . ?
C63 C64 C80 C85 -101.3(4) . . . . ?
N6 C64 C80 C81 -103.0(3) . . . . ?
C63 C64 C80 C81 76.7(4) . . . . ?
C85 C80 C81 C82 -1.4(4) . . . . ?
C64 C80 C81 C82 -179.4(2) . . . . ?
C85 C80 C81 C86 178.1(2) . . . . ?
C64 C80 C81 C86 0.2(4) . . . . ?
C80 C81 C82 C83 -1.8(4) . . . . ?
C86 C81 C82 C83 178.6(3) . . . . ?
C81 C82 C83 C84 2.4(4) . . . . ?
C81 C82 C83 C87 -179.0(3) . . . . ?
C82 C83 C84 C85 0.3(4) . . . . ?
C87 C83 C84 C85 -178.3(3) . . . . ?
C83 C84 C85 C80 -3.5(4) . . . . ?
C83 C84 C85 C88 172.4(3) . . . . ?
C81 C80 C85 C84 4.0(4) . . . . ?
C64 C80 C85 C84 -178.0(2) . . . . ?
C81 C80 C85 C88 -171.7(3) . . . . ?
C64 C80 C85 C88 6.2(4) . . . . ?
C61 C62 C89 C90 57.1(4) . . . . ?
C63 C62 C89 C90 -123.1(3) . . . . ?
C61 C62 C89 C94 -129.0(3) . . . . ?
C63 C62 C89 C94 50.8(4) . . . . ?
C94 C89 C90 C91 0.0(4) . . . . ?
C62 C89 C90 C91 174.0(3) . . . . ?
C89 C90 C91 C92 -0.9(4) . . . . ?
C90 C91 C92 C93 1.3(5) . . . . ?
C91 C92 C93 C94 -1.0(5) . . . . ?
C92 C93 C94 C89 0.1(5) . . . . ?
C90 C89 C94 C93 0.3(4) . . . . ?
C62 C89 C94 C93 -173.9(3) . . . . ?
O2 C95 C96 C97 168.9(3) . . . . ?
C100 C95 C96 C97 -5.1(4) . . . . ?
O2 C95 C96 C101 -12.0(4) . . . . ?
C100 C95 C96 C101 174.0(3) . . . . ?
C95 C96 C97 C98 1.5(5) . . . . ?
C101 C96 C97 C98 -177.6(3) . . . . ?
C96 C97 C98 C99 1.7(5) . . . . ?
C97 C98 C99 C100 -1.3(5) . . . . ?
C98 C99 C100 C95 -2.3(5) . . . . ?
C98 C99 C100 C102 175.7(3) . . . . ?
O2 C95 C100 C99 -168.3(3) . . . . ?
C96 C95 C100 C99 5.5(4) . . . . ?
O2 C95 C100 C102 13.8(4) . . . . ?
C96 C95 C100 C102 -172.5(3) . . . . ?
C53 C52 N4 C55 -0.7(3) . . . . ?
C65 C52 N4 C55 178.1(2) . . . . ?
C53 C52 N4 Bi2 -167.85(19) . . . . ?
C65 C52 N4 Bi2 11.0(4) . . . . ?
C54 C55 N4 C52 1.1(3) . . . . ?
C56 C55 N4 C52 -172.0(2) . . . . ?
C54 C55 N4 Bi2 170.32(17) . . . . ?
C56 C55 N4 Bi2 -2.7(3) . . . . ?
C59 C60 N5 C56 -2.6(4) . . . . ?
C61 C60 N5 C56 177.3(2) . . . . ?
C59 C60 N5 Bi2 177.19(18) . . . . ?
C61 C60 N5 Bi2 -2.9(3) . . . . ?
C57 C56 N5 C60 2.0(4) . . . . ?
C55 C56 N5 C60 -179.2(2) . . . . ?
C57 C56 N5 Bi2 -177.82(19) . . . . ?
C55 C56 N5 Bi2 1.0(3) . . . . ?
C63 C64 N6 C61 0.1(3) . . . . ?
C80 C64 N6 C61 179.8(2) . . . . ?
C63 C64 N6 Bi2 167.1(2) . . . . ?
C80 C64 N6 Bi2 -13.2(4) . . . . ?
C62 C61 N6 C64 -0.4(3) . . . . ?
C60 C61 N6 C64 176.1(2) . . . . ?
C62 C61 N6 Bi2 -169.79(17) . . . . ?
C60 C61 N6 Bi2 6.7(3) . . . . ?
C96 C95 O2 Bi2 122.6(2) . . . . ?
C100 C95 O2 Bi2 -63.5(3) . . . . ?
N7 C103 C104 C105 0.2(4) . . . . ?
C116 C103 C104 C105 -179.1(3) . . . . ?
C103 C104 C105 C106 -0.3(3) . . . . ?
C103 C104 C105 C125 179.0(3) . . . . ?
C104 C105 C106 N7 0.2(3) . . . . ?
C125 C105 C106 N7 -179.0(3) . . . . ?
C104 C105 C106 C107 169.6(3) . . . . ?
C125 C105 C106 C107 -9.6(5) . . . . ?
N7 C106 C107 N8 -0.6(4) . . . . ?
C105 C106 C107 N8 -169.5(3) . . . . ?
N7 C106 C107 C108 175.3(3) . . . . ?
C105 C106 C107 C108 6.4(5) . . . . ?
N8 C107 C108 C109 2.3(4) . . . . ?
C106 C107 C108 C109 -173.5(3) . . . . ?
C107 C108 C109 C110 -1.4(4) . . . . ?
C108 C109 C110 C111 -0.4(4) . . . . ?
C109 C110 C111 N8 1.4(4) . . . . ?
C109 C110 C111 C112 -179.2(3) . . . . ?
N8 C111 C112 N9 -4.0(4) . . . . ?
C110 C111 C112 N9 176.6(3) . . . . ?
N8 C111 C112 C113 174.8(3) . . . . ?
C110 C111 C112 C113 -4.6(5) . . . . ?
N9 C112 C113 C114 -0.1(3) . . . . ?
C111 C112 C113 C114 -179.0(3) . . . . ?
N9 C112 C113 C140 175.6(3) . . . . ?
C111 C112 C113 C140 -3.3(5) . . . . ?
C112 C113 C114 C115 1.1(3) . . . . ?
C140 C113 C114 C115 -174.9(3) . . . . ?
C113 C114 C115 N9 -1.6(4) . . . . ?
C113 C114 C115 C131 177.8(3) . . . . ?
N7 C103 C116 C121 -89.2(3) . . . . ?
C104 C103 C116 C121 90.1(4) . . . . ?
N7 C103 C116 C117 90.1(4) . . . . ?
C104 C103 C116 C117 -90.6(4) . . . . ?
C121 C116 C117 C118 0.1(4) . . . . ?
C103 C116 C117 C118 -179.3(3) . . . . ?
C121 C116 C117 C122 179.8(3) . . . . ?
C103 C116 C117 C122 0.5(4) . . . . ?
C116 C117 C118 C119 0.9(5) . . . . ?
C122 C117 C118 C119 -178.8(3) . . . . ?
C117 C118 C119 C120 -0.6(5) . . . . ?
C117 C118 C119 C123 -179.4(3) . . . . ?
C118 C119 C120 C121 -0.6(5) . . . . ?
C123 C119 C120 C121 178.2(3) . . . . ?
C119 C120 C121 C116 1.6(4) . . . . ?
C119 C120 C121 C124 -178.0(3) . . . . ?
C117 C116 C121 C120 -1.3(4) . . . . ?
C103 C116 C121 C120 178.1(3) . . . . ?
C117 C116 C121 C124 178.3(3) . . . . ?
C103 C116 C121 C124 -2.3(4) . . . . ?
C106 C105 C125 C126 -72.8(4) . . . . ?
C104 C105 C125 C126 108.1(4) . . . . ?
C106 C105 C125 C130 109.6(4) . . . . ?
C104 C105 C125 C130 -69.5(4) . . . . ?
C130 C125 C126 C127 0.0(5) . . . . ?
C105 C125 C126 C127 -177.7(3) . . . . ?
C125 C126 C127 C128 -0.3(6) . . . . ?
C126 C127 C128 C129 0.0(6) . . . . ?
C127 C128 C129 C130 0.6(5) . . . . ?
C126 C125 C130 C129 0.6(5) . . . . ?
C105 C125 C130 C129 178.3(3) . . . . ?
C128 C129 C130 C125 -0.9(5) . . . . ?
N9 C115 C131 C132 -86.9(3) . . . . ?
C114 C115 C131 C132 93.7(4) . . . . ?
N9 C115 C131 C136 93.3(3) . . . . ?
C114 C115 C131 C136 -86.1(4) . . . . ?
C136 C131 C132 C133 -4.1(4) . . . . ?
C115 C131 C132 C133 176.0(2) . . . . ?
C136 C131 C132 C137 172.3(3) . . . . ?
C115 C131 C132 C137 -7.5(4) . . . . ?
C131 C132 C133 C134 0.8(4) . . . . ?
C137 C132 C133 C134 -175.7(3) . . . . ?
C132 C133 C134 C135 1.6(4) . . . . ?
C132 C133 C134 C138 -179.4(3) . . . . ?
C133 C134 C135 C136 -0.6(4) . . . . ?
C138 C134 C135 C136 -179.6(3) . . . . ?
C134 C135 C136 C131 -2.7(4) . . . . ?
C134 C135 C136 C139 173.4(3) . . . . ?
C132 C131 C136 C135 5.1(4) . . . . ?
C115 C131 C136 C135 -175.1(2) . . . . ?
C132 C131 C136 C139 -170.9(3) . . . . ?
C115 C131 C136 C139 8.9(4) . . . . ?
C112 C113 C140 C145 -63.7(4) . . . . ?
C114 C113 C140 C145 111.2(4) . . . . ?
C112 C113 C140 C141 118.5(3) . . . . ?
C114 C113 C140 C141 -66.6(4) . . . . ?
C145 C140 C141 C142 1.1(5) . . . . ?
C113 C140 C141 C142 179.0(3) . . . . ?
C140 C141 C142 C143 -0.5(5) . . . . ?
C141 C142 C143 C144 -0.4(5) . . . . ?
C142 C143 C144 C145 0.6(5) . . . . ?
C143 C144 C145 C140 0.1(6) . . . . ?
C141 C140 C145 C144 -0.9(5) . . . . ?
C113 C140 C145 C144 -178.8(3) . . . . ?
O3 C146 C147 C148 171.4(3) . . . . ?
C151 C146 C147 C148 -4.4(4) . . . . ?
O3 C146 C147 C152 -11.4(4) . . . . ?
C151 C146 C147 C152 172.7(3) . . . . ?
C146 C147 C148 C149 1.5(5) . . . . ?
C152 C147 C148 C149 -175.6(3) . . . . ?
C147 C148 C149 C150 1.4(5) . . . . ?
C148 C149 C150 C151 -1.4(5) . . . . ?
C149 C150 C151 C146 -1.4(5) . . . . ?
C149 C150 C151 C153 175.9(3) . . . . ?
O3 C146 C151 C150 -171.3(3) . . . . ?
C147 C146 C151 C150 4.3(4) . . . . ?
O3 C146 C151 C153 11.3(4) . . . . ?
C147 C146 C151 C153 -173.0(3) . . . . ?
C104 C103 N7 C106 -0.1(3) . . . . ?
C116 C103 N7 C106 179.3(3) . . . . ?
C104 C103 N7 Bi3 -170.0(2) . . . . ?
C116 C103 N7 Bi3 9.5(4) . . . . ?
C105 C106 N7 C103 0.0(3) . . . . ?
C107 C106 N7 C103 -171.5(2) . . . . ?
C105 C106 N7 Bi3 171.44(18) . . . . ?
C107 C106 N7 Bi3 0.0(3) . . . . ?
C108 C107 N8 C111 -1.3(4) . . . . ?
C106 C107 N8 C111 174.8(2) . . . . ?
C108 C107 N8 Bi3 -175.1(2) . . . . ?
C106 C107 N8 Bi3 1.0(3) . . . . ?
C110 C111 N8 C107 -0.6(4) . . . . ?
C112 C111 N8 C107 -180.0(2) . . . . ?
C110 C111 N8 Bi3 173.3(2) . . . . ?
C112 C111 N8 Bi3 -6.1(3) . . . . ?
C114 C115 N9 C112 1.5(3) . . . . ?
C131 C115 N9 C112 -178.0(3) . . . . ?
C114 C115 N9 Bi3 164.3(2) . . . . ?
C131 C115 N9 Bi3 -15.2(4) . . . . ?
C113 C112 N9 C115 -0.9(3) . . . . ?
C111 C112 N9 C115 178.2(2) . . . . ?
C113 C112 N9 Bi3 -167.07(18) . . . . ?
C111 C112 N9 Bi3 12.0(3) . . . . ?
C151 C146 O3 Bi3 -56.6(4) . . . . ?
C147 C146 O3 Bi3 127.6(2) . . . . ?
C157 C156 O4 C155 89.9(5) . . . . ?
C154 C155 O4 C156 -87.3(5) . . . . ?
C161 C160 O5 C159 -147.2(13) . . . . ?
C158 C159 O5 C160 176.5(17) . . . . ?
C162 C163 O6 C164 -83(2) . . . . ?
C165 C164 O6 C163 140(5) . . . . ?

_refine_diff_density_max         1.842
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.071

_shelxl_version_number           2014-3

