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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1414464'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H57 B2 Bi N2 O3'
_chemical_formula_weight         868.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           84
_space_group_name_H-M_alt        'P 42/m'
_space_group_name_Hall           '-P 4c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'

_cell_length_a                   21.483(2)
_cell_length_b                   21.4830(18)
_cell_length_c                   19.0040(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8770.7(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.056
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.129
0 0 1 0.167
-1 0 0 0.111
1 0 0 0.090
0 1 0 0.076
0 -1 0 0.103
-1 1 0 0.099
1 1 0 0.083
1 -1 0 0.104
-1 -1 0 0.120


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43816
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         4.165
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.977
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6525
_reflns_number_total             9046
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         9046
_refine_ls_number_restraints     549
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+60.4559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Bi1 Bi 0.18482(2) 0.38726(2) 0.5000 0.02525(10) Uani 1 2 d S TU P . .
O1 O 0.1374(2) 0.3292(2) 0.4241(2) 0.0302(10) Uani 1 1 d . U . . .
O2 O 0.1031(3) 0.2463(3) 0.5000 0.0332(15) Uani 1 2 d S TU P . .
O3 O 0.6148(2) 0.2362(2) 0.5763(2) 0.0364(11) Uani 1 1 d . U . . .
O4 O 0.5264(3) 0.2312(3) 0.5000 0.0288(14) Uani 1 2 d S TU P . .
N1 N 0.2457(2) 0.3986(3) 0.6222(3) 0.0317(12) Uani 1 1 d . U . . .
C1 C 0.0891(3) 0.2340(3) 0.3680(3) 0.0353(14) Uani 1 1 d . U . . .
C2 C 0.0363(3) 0.2536(4) 0.3305(4) 0.0424(16) Uani 1 1 d . U . . .
C3 C 0.0166(4) 0.2187(4) 0.2720(4) 0.057(2) Uani 1 1 d . U . . .
H3 H -0.0196 0.2310 0.2469 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0493(5) 0.1673(5) 0.2510(5) 0.069(2) Uani 1 1 d . U . . .
H4 H 0.0354 0.1440 0.2115 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1005(5) 0.1493(4) 0.2855(4) 0.062(2) Uani 1 1 d . U . . .
H5 H 0.1229 0.1139 0.2695 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1219(4) 0.1817(4) 0.3446(4) 0.0477(18) Uani 1 1 d . U . . .
C7 C -0.0009(4) 0.3099(4) 0.3533(5) 0.057(2) Uani 1 1 d . U . . .
H7 H 0.0226 0.3312 0.3918 0.068 Uiso 1 1 calc R U . . .
C8 C -0.0121(7) 0.3553(6) 0.2973(7) 0.127(5) Uani 1 1 d . U . . .
H8A H 0.0277 0.3717 0.2804 0.191 Uiso 1 1 calc R U . . .
H8B H -0.0376 0.3895 0.3156 0.191 Uiso 1 1 calc R U . . .
H8C H -0.0341 0.3350 0.2584 0.191 Uiso 1 1 calc R U . . .
C9 C -0.0636(6) 0.2891(7) 0.3829(9) 0.137(6) Uani 1 1 d . U . . .
H9A H -0.0851 0.2634 0.3480 0.206 Uiso 1 1 calc R U . . .
H9B H -0.0889 0.3258 0.3937 0.206 Uiso 1 1 calc R U . . .
H9C H -0.0569 0.2649 0.4259 0.206 Uiso 1 1 calc R U . . .
C10 C 0.1797(5) 0.1582(4) 0.3823(4) 0.063(2) Uani 1 1 d . U . . .
H10 H 0.1868 0.1850 0.4246 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2375(4) 0.1600(4) 0.3376(5) 0.063(2) Uani 1 1 d . U . . .
H11A H 0.2300 0.1375 0.2936 0.094 Uiso 1 1 calc R U . . .
H11B H 0.2719 0.1403 0.3631 0.094 Uiso 1 1 calc R U . . .
H11C H 0.2482 0.2033 0.3270 0.094 Uiso 1 1 calc R U . . .
C12 C 0.1673(6) 0.0903(5) 0.4077(7) 0.104(4) Uani 1 1 d . U . . .
H12A H 0.1634 0.0628 0.3669 0.156 Uiso 1 1 calc R U . . .
H12B H 0.1287 0.0891 0.4351 0.156 Uiso 1 1 calc R U . . .
H12C H 0.2020 0.0764 0.4372 0.156 Uiso 1 1 calc R U . . .
C13 C 0.5071(3) 0.2425(3) 0.6301(3) 0.0217(11) Uani 1 1 d . U . . .
C14 C 0.4794(3) 0.1896(3) 0.6605(3) 0.0298(13) Uani 1 1 d . U . . .
C15 C 0.4373(3) 0.1962(4) 0.7160(3) 0.0394(16) Uani 1 1 d . U . . .
H15 H 0.4183 0.1605 0.7363 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4236(3) 0.2546(4) 0.7411(4) 0.0425(16) Uani 1 1 d . U . . .
H16 H 0.3947 0.2589 0.7786 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4508(3) 0.3071(4) 0.7131(3) 0.0374(15) Uani 1 1 d . U . . .
H17 H 0.4414 0.3470 0.7319 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4926(3) 0.3014(3) 0.6567(3) 0.0273(13) Uani 1 1 d . U . . .
C19 C 0.5202(3) 0.3596(3) 0.6246(4) 0.0374(15) Uani 1 1 d . U . . .
H19 H 0.5444 0.3465 0.5821 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4709(4) 0.4059(4) 0.6002(6) 0.075(3) Uani 1 1 d . U . . .
H20A H 0.4414 0.3848 0.5688 0.112 Uiso 1 1 calc R U . . .
H20B H 0.4909 0.4402 0.5750 0.112 Uiso 1 1 calc R U . . .
H20C H 0.4485 0.4222 0.6412 0.112 Uiso 1 1 calc R U . . .
C21 C 0.5651(5) 0.3916(4) 0.6741(5) 0.074(3) Uani 1 1 d . U . . .
H21A H 0.5431 0.4039 0.7171 0.111 Uiso 1 1 calc R U . . .
H21B H 0.5823 0.4286 0.6512 0.111 Uiso 1 1 calc R U . . .
H21C H 0.5990 0.3629 0.6861 0.111 Uiso 1 1 calc R U . . .
C22 C 0.4952(4) 0.1251(3) 0.6330(4) 0.0403(16) Uani 1 1 d . U . . .
H22 H 0.5252 0.1301 0.5932 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5266(4) 0.0859(4) 0.6898(4) 0.0492(19) Uani 1 1 d . U . . .
H23A H 0.5647 0.1067 0.7055 0.074 Uiso 1 1 calc R U . . .
H23B H 0.5370 0.0449 0.6705 0.074 Uiso 1 1 calc R U . . .
H23C H 0.4982 0.0809 0.7298 0.074 Uiso 1 1 calc R U . . .
C24 C 0.4368(4) 0.0913(4) 0.6044(5) 0.063(3) Uani 1 1 d . U . . .
H24A H 0.4493 0.0520 0.5825 0.095 Uiso 1 1 calc R U . . .
H24B H 0.4163 0.1177 0.5694 0.095 Uiso 1 1 calc R U . . .
H24C H 0.4080 0.0829 0.6433 0.095 Uiso 1 1 calc R U . . .
C25 C 0.2690(4) 0.3278(4) 0.5000 0.0244(17) Uani 1 2 d S TU P . .
C26 C 0.2958(3) 0.3101(3) 0.5640(3) 0.0243(13) Uani 1 1 d . U . . .
C27 C 0.3470(3) 0.2711(3) 0.5633(3) 0.0282(14) Uani 1 1 d . U . . .
H27 H 0.3652 0.2581 0.6065 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3721(4) 0.2508(5) 0.5000 0.034(2) Uani 1 2 d S TU P . .
H28 H 0.4065 0.2230 0.5000 0.041 Uiso 1 2 calc R U P . .
C29 C 0.2692(3) 0.3351(3) 0.6314(3) 0.0300(14) Uani 1 1 d . U . . .
H29A H 0.2349 0.3077 0.6473 0.036 Uiso 1 1 calc R U . . .
H29B H 0.3018 0.3349 0.6682 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2059(4) 0.4168(4) 0.6815(4) 0.0436(18) Uani 1 1 d . U . . .
H30A H 0.1701 0.3885 0.6844 0.065 Uiso 1 1 calc R U . . .
H30B H 0.1911 0.4595 0.6745 0.065 Uiso 1 1 calc R U . . .
H30C H 0.2298 0.4145 0.7254 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2962(4) 0.4438(4) 0.6133(4) 0.0449(18) Uani 1 1 d . U . . .
H31A H 0.3208 0.4459 0.6566 0.067 Uiso 1 1 calc R U . . .
H31B H 0.2785 0.4848 0.6030 0.067 Uiso 1 1 calc R U . . .
H31C H 0.3230 0.4308 0.5742 0.067 Uiso 1 1 calc R U . . .
B1 B 0.1123(3) 0.2738(4) 0.4350(4) 0.0289(15) Uani 1 1 d . U . . .
B2 B 0.5545(3) 0.2359(3) 0.5654(4) 0.0240(14) Uani 1 1 d . U . . .
Bi2A Bi 0.68921(4) 0.22908(13) 0.5000 0.0257(3) Uani 0.732(7) 2 d DS TU P A 1
C32A C 0.6863(4) 0.1297(3) 0.5000 0.034(2) Uani 0.732(7) 2 d DGS TU P A 1
C33A C 0.6879(3) 0.0983(3) 0.43545(10) 0.047(2) Uani 0.732(7) 1 d DG U P A 1
C34A C 0.6842(4) 0.0341(3) 0.4355(3) 0.060(3) Uani 0.732(7) 1 d DG U P A 1
H34A H 0.6860 0.0118 0.3924 0.072 Uiso 0.732(7) 1 d R U P A 1
C35A C 0.6777(5) 0.0015(3) 0.5000(4) 0.076(5) Uani 0.732(7) 2 d DG TU P A 1
H35A H 0.6692 -0.0419 0.5000 0.091 Uiso 0.732(7) 2 d R U P A 1
C36A C 0.6926(3) 0.1343(3) 0.36769(2) 0.053(2) Uani 0.732(7) 1 d DG U P A 1
N2A N 0.7343(3) 0.1948(3) 0.3791(2) 0.0429(18) Uani 0.732(7) 1 d DG U P A 1
C37A C 0.7265(4) 0.2276(3) 0.3204(3) 0.053(3) Uani 0.732(7) 1 d DG U P A 1
H37A H 0.6824 0.2381 0.3149 0.080 Uiso 0.732(7) 1 calc R U P A 1
H37B H 0.7511 0.2659 0.3232 0.080 Uiso 0.732(7) 1 calc R U P A 1
H37C H 0.7403 0.2029 0.2800 0.080 Uiso 0.732(7) 1 calc R U P A 1
C38A C 0.7998(3) 0.1779(4) 0.3895(5) 0.058(3) Uani 0.732(7) 1 d DG U P A 1
H38A H 0.8040 0.1539 0.4331 0.086 Uiso 0.732(7) 1 calc R U P A 1
H38B H 0.8141 0.1528 0.3496 0.086 Uiso 0.732(7) 1 calc R U P A 1
H38C H 0.8249 0.2159 0.3928 0.086 Uiso 0.732(7) 1 calc R U P A 1
Bi2B Bi 0.68334(12) 0.1995(4) 0.5000 0.0267(10) Uani 0.268(7) 2 d DS TU P A 2
C32B C 0.6657(9) 0.1032(6) 0.5000 0.034(2) Uani 0.268(7) 2 d DGS TU P A 2
C33B C 0.6815(9) 0.0736(6) 0.4376(4) 0.047(2) Uani 0.268(7) 1 d DG U P A 2
C34B C 0.6903(14) 0.0099(5) 0.4379(9) 0.060(3) Uani 0.268(7) 1 d DG U P A 2
H34B H 0.7018 -0.0100 0.3953 0.072 Uiso 0.268(7) 1 d R U P A 2
C35B C 0.6867(16) -0.0230(6) 0.4860(11) 0.076(5) Uani 0.134(4) 1 d DG U P A 2
H35B H 0.7031 -0.0640 0.4867 0.091 Uiso 0.134(4) 1 d R U P A 2
C36B C 0.6878(9) 0.1108(7) 0.3708(2) 0.053(2) Uani 0.268(7) 1 d DG U P A 2
N2B N 0.7310(9) 0.1702(7) 0.3793(6) 0.0429(18) Uani 0.268(7) 1 d DG U P A 2
C37B C 0.7160(12) 0.1889(9) 0.3149(5) 0.053(3) Uani 0.268(7) 1 d DG U P A 2
H37D H 0.6716 0.1989 0.3132 0.080 Uiso 0.268(7) 1 calc R U P A 2
H37E H 0.7404 0.2259 0.3027 0.080 Uiso 0.268(7) 1 calc R U P A 2
H37F H 0.7251 0.1555 0.2812 0.080 Uiso 0.268(7) 1 calc R U P A 2
C38B C 0.7965(8) 0.1537(10) 0.3887(12) 0.058(3) Uani 0.268(7) 1 d DG U P A 2
H38D H 0.8035 0.1405 0.4374 0.086 Uiso 0.268(7) 1 calc R U P A 2
H38E H 0.8072 0.1196 0.3567 0.086 Uiso 0.268(7) 1 calc R U P A 2
H38F H 0.8226 0.1900 0.3782 0.086 Uiso 0.268(7) 1 calc R U P A 2
C39 C 0.7062(7) 0.3893(13) 0.5575(8) 0.096(3) Uani 0.5 1 d G U P B -1
H39 H 0.6806 0.3901 0.5983 0.116 Uiso 0.5 1 calc R U P B -1
C40 C 0.6797(4) 0.3963(6) 0.4913(10) 0.096(3) Uani 0.5 1 d G U P B -1
H40 H 0.6360 0.4019 0.4868 0.116 Uiso 0.5 1 calc R U P B -1
C41 C 0.7170(7) 0.3951(12) 0.4316(8) 0.096(3) Uani 0.5 1 d G U P B -1
H41 H 0.6989 0.3999 0.3863 0.116 Uiso 0.5 1 calc R U P B -1
C42 C 0.7810(7) 0.3870(13) 0.4382(10) 0.096(3) Uani 0.5 1 d G U P B -1
H42 H 0.8065 0.3862 0.3974 0.116 Uiso 0.5 1 calc R U P B -1
C43 C 0.8075(4) 0.3800(6) 0.5044(12) 0.096(3) Uani 0.5 1 d G U P B -1
H43 H 0.8512 0.3744 0.5089 0.116 Uiso 0.5 1 calc R U P B -1
C44 C 0.7701(7) 0.3812(12) 0.5641(10) 0.096(3) Uani 0.5 1 d G U P B -1
H44 H 0.7883 0.3764 0.6094 0.116 Uiso 0.5 1 calc R U P B -1
C45 C 0.9013(6) 0.0465(6) 0.4856(11) 0.126(4) Uani 0.5 1 d G U P C -1
H45 H 0.8687 0.0175 0.4773 0.151 Uiso 0.5 1 calc R U P C -1
C46 C 0.9305(11) 0.0755(11) 0.4292(10) 0.126(4) Uani 0.5 1 d G U P C -1
H46 H 0.9179 0.0664 0.3824 0.151 Uiso 0.5 1 calc R U P C -1
C47 C 0.9782(10) 0.1179(10) 0.4413(11) 0.126(4) Uani 0.5 1 d G U P C -1
H47 H 0.9982 0.1378 0.4028 0.151 Uiso 0.5 1 calc R U P C -1
C48 C 0.9966(6) 0.1313(6) 0.5098(12) 0.126(4) Uani 0.5 1 d G U P C -1
H48 H 1.0292 0.1603 0.5180 0.151 Uiso 0.5 1 calc R U P C -1
C49 C 0.9673(11) 0.1023(11) 0.5661(11) 0.126(4) Uani 0.5 1 d G U P C -1
H49 H 0.9799 0.1114 0.6129 0.151 Uiso 0.5 1 calc R U P C -1
C50 C 0.9197(10) 0.0599(10) 0.5541(11) 0.126(4) Uani 0.5 1 d G U P C -1
H50 H 0.8997 0.0400 0.5926 0.151 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.161(4) 6_556 ?
Bi1 O1 2.161(4) . ?
Bi1 N1 2.676(5) . ?
Bi1 N1 2.676(5) 6_556 ?
Bi1 C25 2.214(9) . ?
O1 B1 1.323(9) . ?
O2 B1 1.384(8) 6_556 ?
O2 B1 1.384(8) . ?
O3 B2 1.310(8) . ?
O3 Bi2A 2.164(4) . ?
O3 Bi2B 2.212(5) . ?
O4 B2 1.386(7) . ?
O4 B2 1.386(7) 6_556 ?
N1 C29 1.465(8) . ?
N1 C30 1.469(8) . ?
N1 C31 1.465(9) . ?
C1 C2 1.405(10) . ?
C1 C6 1.399(10) . ?
C1 B1 1.613(10) . ?
C2 C3 1.404(10) . ?
C2 C7 1.513(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.337(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(11) . ?
C6 C10 1.518(12) . ?
C7 H7 1.0000 . ?
C7 C8 1.464(14) . ?
C7 C9 1.525(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.505(12) . ?
C10 C12 1.560(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.407(9) . ?
C13 C18 1.397(8) . ?
C13 B2 1.603(9) . ?
C14 C15 1.396(9) . ?
C14 C22 1.518(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(9) . ?
C18 C19 1.513(9) . ?
C19 H19 1.0000 . ?
C19 C20 1.526(10) . ?
C19 C21 1.513(10) . ?
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 H22 1.0000 . ?
C22 C23 1.526(10) . ?
C22 C24 1.547(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.399(7) . ?
C25 C26 1.399(7) 6_556 ?
C26 C27 1.383(9) . ?
C26 C29 1.501(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(8) . ?
C28 C27 1.389(8) 6_556 ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Bi2A O3 2.164(4) 6_556 ?
Bi2A C32A 2.136(6) . ?
Bi2A N2A 2.600(10) 6_556 ?
Bi2A N2A 2.600(4) . ?
C32A C33A 1.400(3) 6_556 ?
C32A C33A 1.3999 . ?
C33A C34A 1.3813 . ?
C33A C36A 1.5057 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.4193 . ?
C35A C34A 1.419(10) 6_556 ?
C35A H35A 0.9498 . ?
C36A N2A 1.5914 . ?
N2A C37A 1.3297 . ?
N2A C38A 1.4653 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
Bi2B O3 2.213(5) 6_556 ?
Bi2B C32B 2.103(10) . ?
Bi2B N2B 2.59(2) 6_556 ?
Bi2B N2B 2.588(8) . ?
C32B C33B 1.3878 . ?
C32B C33B 1.388(12) 6_556 ?
C33B C34B 1.3811 . ?
C33B C36B 1.5058 . ?
C34B H34B 0.9498 . ?
C34B C35B 1.1577 . ?
C34B C35B 1.61(4) 6_556 ?
C35B C34B 1.61(3) 6_556 ?
C35B C35B 0.53(4) 6_556 ?
C35B H35B 0.9496 . ?
C36B N2B 1.5860 . ?
N2B C37B 1.3279 . ?
N2B C38B 1.4621 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?

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
O1 Bi1 O1 83.7(2) 6_556 . ?
O1 Bi1 N1 72.78(17) . 6_556 ?
O1 Bi1 N1 72.78(17) 6_556 . ?
O1 Bi1 N1 149.50(17) . . ?
O1 Bi1 N1 149.49(17) 6_556 6_556 ?
O1 Bi1 C25 93.0(2) 6_556 . ?
O1 Bi1 C25 93.0(2) . . ?
N1 Bi1 N1 120.4(2) 6_556 . ?
C25 Bi1 N1 69.69(14) . . ?
C25 Bi1 N1 69.69(14) . 6_556 ?
B1 O1 Bi1 127.4(4) . . ?
B1 O2 B1 126.4(8) 6_556 . ?
B2 O3 Bi2A 128.5(4) . . ?
B2 O3 Bi2B 123.5(4) . . ?
B2 O4 B2 127.4(7) . 6_556 ?
C29 N1 Bi1 100.8(4) . . ?
C29 N1 C30 110.9(5) . . ?
C29 N1 C31 112.1(6) . . ?
C30 N1 Bi1 113.9(4) . . ?
C31 N1 Bi1 108.8(4) . . ?
C31 N1 C30 110.1(5) . . ?
C2 C1 B1 119.5(7) . . ?
C6 C1 C2 119.1(7) . . ?
C6 C1 B1 121.4(6) . . ?
C1 C2 C7 121.3(7) . . ?
C3 C2 C1 119.0(8) . . ?
C3 C2 C7 119.6(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(9) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.2(8) . . ?
C1 C6 C10 121.9(7) . . ?
C5 C6 C10 118.8(8) . . ?
C2 C7 H7 108.1 . . ?
C2 C7 C9 109.8(9) . . ?
C8 C7 C2 114.2(8) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C9 108.5(10) . . ?
C9 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.3 . . ?
C6 C10 C12 108.5(9) . . ?
C11 C10 C6 113.6(7) . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C12 109.8(8) . . ?
C12 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 B2 120.8(5) . . ?
C18 C13 C14 119.2(6) . . ?
C18 C13 B2 120.0(5) . . ?
C13 C14 C22 120.1(6) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 C22 119.7(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(7) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(7) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.9(6) . . ?
C13 C18 C19 120.9(6) . . ?
C17 C18 C19 119.2(6) . . ?
C18 C19 H19 107.4 . . ?
C18 C19 C20 112.8(6) . . ?
C18 C19 C21 112.0(6) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C21 C19 C20 109.6(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 107.9 . . ?
C14 C22 C23 111.1(6) . . ?
C14 C22 C24 111.6(6) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 110.3(6) . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Bi1 119.6(4) . . ?
C26 C25 Bi1 119.6(4) 6_556 . ?
C26 C25 C26 120.8(8) 6_556 . ?
C25 C26 C29 119.2(6) . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 C29 121.8(6) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C27 120.1(9) 6_556 . ?
C27 C28 H28 120.0 6_556 . ?
C27 C28 H28 120.0 . . ?
N1 C29 C26 111.2(5) . . ?
N1 C29 H29A 109.4 . . ?
N1 C29 H29B 109.4 . . ?
C26 C29 H29A 109.4 . . ?
C26 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 B1 O2 125.6(6) . . ?
O1 B1 C1 118.6(6) . . ?
O2 B1 C1 115.7(6) . . ?
O3 B2 O4 125.0(6) . . ?
O3 B2 C13 120.3(5) . . ?
O4 B2 C13 114.6(5) . . ?
O3 Bi2A O3 84.2(2) . 6_556 ?
O3 Bi2A N2A 72.7(4) . 6_556 ?
O3 Bi2A N2A 152.54(18) . . ?
O3 Bi2A N2A 72.73(18) 6_556 . ?
O3 Bi2A N2A 152.5(3) 6_556 6_556 ?
C32A Bi2A O3 92.8(2) . . ?
C32A Bi2A O3 92.8(2) . 6_556 ?
C32A Bi2A N2A 74.19(11) . . ?
C32A Bi2A N2A 74.2(3) . 6_556 ?
N2A Bi2A N2A 124.2(4) . 6_556 ?
C33A C32A Bi2A 118.70(15) . . ?
C33A C32A Bi2A 118.70(9) 6_556 . ?
C33A C32A C33A 122.38(8) 6_556 . ?
C32A C33A C36A 120.3 . . ?
C34A C33A C32A 118.6 . . ?
C34A C33A C36A 121.2 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C34A 119.4(2) 6_556 . ?
C34A C35A H35A 120.3 . . ?
C34A C35A H35A 120.3 6_556 . ?
C33A C36A N2A 109.9 . . ?
C36A N2A Bi2A 98.20(17) . . ?
C37A N2A Bi2A 122.9(2) . . ?
C37A N2A C36A 104.3 . . ?
C37A N2A C38A 111.4 . . ?
C38A N2A Bi2A 108.0(3) . . ?
C38A N2A C36A 110.9 . . ?
N2A C37A H37A 109.5 . . ?
N2A C37A H37B 109.5 . . ?
N2A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
N2A C38A H38A 109.5 . . ?
N2A C38A H38B 109.5 . . ?
N2A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O3 Bi2B O3 81.9(2) . 6_556 ?
O3 Bi2B N2B 158.5(9) 6_556 6_556 ?
O3 Bi2B N2B 76.6(4) 6_556 . ?
O3 Bi2B N2B 158.5(5) . . ?
O3 Bi2B N2B 76.6(9) . 6_556 ?
C32B Bi2B O3 103.3(5) . 6_556 ?
C32B Bi2B O3 103.3(5) . . ?
C32B Bi2B N2B 80.4(2) . . ?
C32B Bi2B N2B 80.3(6) . 6_556 ?
N2B Bi2B N2B 124.7(10) 6_556 . ?
C33B C32B Bi2B 113.9(2) . . ?
C33B C32B Bi2B 113.9(4) 6_556 . ?
C33B C32B C33B 117.5(3) . 6_556 ?
C32B C33B C36B 120.0 . . ?
C34B C33B C32B 118.9 . . ?
C34B C33B C36B 121.2 . . ?
C33B C34B H34B 118.6 . . ?
C33B C34B C35B 115.6(6) . 6_556 ?
C35B C34B C33B 126.8 . . ?
C35B C34B H34B 114.6 . . ?
C35B C34B H34B 125.5 6_556 . ?
C35B C34B C35B 11.7(7) . 6_556 ?
C34B C35B C34B 115.9(5) . 6_556 ?
C34B C35B H35B 112.2 6_556 . ?
C34B C35B H35B 123.5 . . ?
C35B C35B C34B 26.2(5) 6_556 6_556 ?
C35B C35B C34B 142.1 6_556 . ?
C35B C35B H35B 89.3 6_556 . ?
C33B C36B N2B 113.1 . . ?
C36B N2B Bi2B 93.1(3) . . ?
C37B N2B Bi2B 130.4(5) . . ?
C37B N2B C36B 90.4 . . ?
C37B N2B C38B 114.7 . . ?
C38B N2B Bi2B 109.4(6) . . ?
C38B N2B C36B 112.4 . . ?
N2B C37B H37D 109.5 . . ?
N2B C37B H37E 109.5 . . ?
N2B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N2B C38B H38D 109.5 . . ?
N2B C38B H38E 109.5 . . ?
N2B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C44 120.0 . . ?
C44 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C50 120.0 . . ?
C50 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?

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
Bi1 O1 B1 O2 10.7(10) . . . . ?
Bi1 O1 B1 C1 -170.1(4) . . . . ?
Bi1 N1 C29 C26 44.4(5) . . . . ?
Bi1 C25 C26 C27 177.7(5) . . . . ?
Bi1 C25 C26 C29 -3.7(9) . . . . ?
C1 C2 C3 C4 -1.5(12) . . . . ?
C1 C2 C7 C8 128.8(10) . . . . ?
C1 C2 C7 C9 -109.1(10) . . . . ?
C1 C6 C10 C11 -117.8(8) . . . . ?
C1 C6 C10 C12 119.7(9) . . . . ?
C2 C1 C6 C5 -1.4(11) . . . . ?
C2 C1 C6 C10 179.6(7) . . . . ?
C2 C1 B1 O1 -70.6(9) . . . . ?
C2 C1 B1 O2 108.7(8) . . . . ?
C2 C3 C4 C5 -0.2(14) . . . . ?
C3 C2 C7 C8 -53.4(12) . . . . ?
C3 C2 C7 C9 68.7(11) . . . . ?
C3 C4 C5 C6 1.0(15) . . . . ?
C4 C5 C6 C1 -0.2(13) . . . . ?
C4 C5 C6 C10 178.8(9) . . . . ?
C5 C6 C10 C11 63.2(11) . . . . ?
C5 C6 C10 C12 -59.3(11) . . . . ?
C6 C1 C2 C3 2.2(10) . . . . ?
C6 C1 C2 C7 -179.9(7) . . . . ?
C6 C1 B1 O1 106.9(8) . . . . ?
C6 C1 B1 O2 -73.8(9) . . . . ?
C7 C2 C3 C4 -179.3(8) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
C13 C14 C22 C23 117.2(7) . . . . ?
C13 C14 C22 C24 -119.2(7) . . . . ?
C13 C18 C19 C20 123.6(8) . . . . ?
C13 C18 C19 C21 -112.2(8) . . . . ?
C14 C13 C18 C17 0.2(9) . . . . ?
C14 C13 C18 C19 -178.7(5) . . . . ?
C14 C13 B2 O3 -97.6(7) . . . . ?
C14 C13 B2 O4 83.5(7) . . . . ?
C14 C15 C16 C17 -0.5(11) . . . . ?
C15 C14 C22 C23 -62.8(9) . . . . ?
C15 C14 C22 C24 60.7(8) . . . . ?
C15 C16 C17 C18 1.4(10) . . . . ?
C16 C17 C18 C13 -1.2(9) . . . . ?
C16 C17 C18 C19 177.7(6) . . . . ?
C17 C18 C19 C20 -55.3(9) . . . . ?
C17 C18 C19 C21 68.9(9) . . . . ?
C18 C13 C14 C15 0.7(9) . . . . ?
C18 C13 C14 C22 -179.3(6) . . . . ?
C18 C13 B2 O3 82.9(8) . . . . ?
C18 C13 B2 O4 -96.0(7) . . . . ?
C22 C14 C15 C16 179.5(6) . . . . ?
C25 C26 C27 C28 1.2(11) . . . . ?
C25 C26 C29 N1 -33.9(9) . . . . ?
C26 C25 C26 C27 -4.4(12) 6_556 . . . ?
C26 C25 C26 C29 174.2(5) 6_556 . . . ?
C26 C27 C28 C27 2.0(14) . . . 6_556 ?
C27 C26 C29 N1 144.7(6) . . . . ?
C29 C26 C27 C28 -177.4(7) . . . . ?
C30 N1 C29 C26 165.4(5) . . . . ?
C31 N1 C29 C26 -71.1(7) . . . . ?
B1 O2 B1 O1 7.2(15) 6_556 . . . ?
B1 O2 B1 C1 -172.0(5) 6_556 . . . ?
B1 C1 C2 C3 179.8(6) . . . . ?
B1 C1 C2 C7 -2.4(10) . . . . ?
B1 C1 C6 C5 -178.9(7) . . . . ?
B1 C1 C6 C10 2.1(11) . . . . ?
B2 O4 B2 O3 -11.1(14) 6_556 . . . ?
B2 O4 B2 C13 167.8(5) 6_556 . . . ?
B2 C13 C14 C15 -178.8(6) . . . . ?
B2 C13 C14 C22 1.2(9) . . . . ?
B2 C13 C18 C17 179.7(5) . . . . ?
B2 C13 C18 C19 0.8(8) . . . . ?
Bi2A O3 B2 O4 -0.5(10) . . . . ?
Bi2A O3 B2 C13 -179.3(4) . . . . ?
Bi2A C32A C33A C34A -178.2(4) . . . . ?
Bi2A C32A C33A C36A 0.8(4) . . . . ?
C32A C33A C34A C35A 1.1 . . . . ?
C32A C33A C36A N2A 34.6 . . . . ?
C33A C32A C33A C34A 7.3 6_556 . . . ?
C33A C32A C33A C36A -173.7 6_556 . . . ?
C33A C34A C35A C34A -9.2 . . . 6_556 ?
C33A C36A N2A Bi2A -42.8(2) . . . . ?
C33A C36A N2A C37A -169.9 . . . . ?
C33A C36A N2A C38A 70.1 . . . . ?
C34A C33A C36A N2A -146.5 . . . . ?
C36A C33A C34A C35A -177.9 . . . . ?
Bi2B O3 B2 O4 -20.6(10) . . . . ?
Bi2B O3 B2 C13 160.6(5) . . . . ?
Bi2B C32B C33B C34B 160.3(8) . . . . ?
Bi2B C32B C33B C36B -20.7(8) . . . . ?
C32B C33B C34B C35B -5.0(2) . . . 6_556 ?
C32B C33B C34B C35B -1.1 . . . . ?
C32B C33B C36B N2B 50.4 . . . . ?
C33B C32B C33B C34B 23.3 6_556 . . . ?
C33B C32B C33B C36B -157.7 6_556 . . . ?
C33B C34B C35B C34B -17.8 . . . 6_556 ?
C33B C34B C35B C35B -17.8 . . . 6_556 ?
C33B C36B N2B Bi2B -42.7(6) . . . . ?
C33B C36B N2B C37B -173.2 . . . . ?
C33B C36B N2B C38B 69.7 . . . . ?
C34B C33B C36B N2B -130.7 . . . . ?
C35B C34B C35B C34B 0.0 6_556 . . 6_556 ?
C36B C33B C34B C35B 180.0 . . . . ?
C36B C33B C34B C35B 176.0(2) . . . 6_556 ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
C50 C45 C46 C47 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
