# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Sessler, Jonathan'
_publ_contact_author_email       sessler@cm.utexas.edu

_publ_section_title              
;
Bismuth- and lead-texaphyrin complexes: Towards
potential a-core emitters for radiotherapy
;
loop_
_publ_author_name
C.Preihs
J.Arambula
V.Lynch
Z.Siddik
J.Sessler

# Attachment 'CCDC-790736.CIF'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 790736'
#TrackingRef 'CCDC-790736.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H42 N5 O4, N O3, Bi, C H4 O, 2 H2 O, 1/2 O'
_chemical_formula_sum            'C74 H100 Bi2 N12 O21'
_chemical_formula_weight         1911.62

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.9258(8)
_cell_length_b                   12.9230(10)
_cell_length_c                   15.3223(15)
_cell_angle_alpha                75.646(3)
_cell_angle_beta                 74.471(3)
_cell_angle_gamma                88.263(2)
_cell_volume                     2017.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16942
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             962
_exptl_absorpt_coefficient_mu    4.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC12 Saturn 724+'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16942
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9198
_reflns_number_gt                7934
_reflns_threshold_expression     >2sigma(I)

_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. An Integrated System
of Windows Programs for the Solution, Refinement and Analysis of
Single Crystal X-ray Diffraction Data.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.
;

_publ_section_acknowledgements   
;
The data were collected using instrumentation purchased with funds provided
by the National Science Foundation Grant Number 0741973.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
One of the propanol side chains, C34, C35, C36, O3, have very high
displacement parameters. In the vicinity of this group were some fairly
large peaks that were due to solvent molecules either methanol or water.
Attempts to refine a disorder model for the propanol side chain
incorporating the solvent molecules was unsuccessful. As a result, the
contribution to the scattering factors due to these solvent molecules was
removed by the use of the utility SQUEEZE (Sluis and Spek, 1990) in Platon98
(Spek, 1998). Platon98 was used as incorporated in WinGx (Farrugia, 1999).
After using SQUEEZE, further attempts were made to model a disordered side
chain but these proved unsuccessful. For the final refinement model, the
atoms of this side chain, C34, C35, C36 and O3 were refined anisotropically
with their displacement parameters restrained to be approximately
isotropic. The bond lengths and angles were constrained to be consistent
with the expected geometry for this group.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+0.8963P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9198
_refine_ls_number_parameters     479
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.596089(19) 0.595179(16) 0.064200(14) 0.03339(9) Uani 1 1 d . . .
O1W O 0.5000 0.5000 0.0000 0.0465(16) Uani 1 2 d S . .
O1A O 0.5872(6) 0.7117(7) 0.1955(5) 0.112(3) Uani 1 1 d . . .
H1A H 0.6569 0.7464 0.1783 0.168 Uiso 1 1 d R . .
C2A C 0.5195(8) 0.7201(8) 0.2860(6) 0.072(2) Uani 1 1 d . . .
H2A1 H 0.5796 0.7339 0.3196 0.107 Uiso 1 1 calc R . .
H2A2 H 0.4709 0.6531 0.3204 0.107 Uiso 1 1 calc R . .
H2A3 H 0.4612 0.7790 0.2808 0.107 Uiso 1 1 calc R . .
O1B O 0.8522(5) 0.6881(6) 0.0461(4) 0.082(2) Uani 1 1 d . . .
O2B O 0.9885(5) 0.7369(5) 0.1043(4) 0.0616(14) Uani 1 1 d . . .
N1B N 0.8863(6) 0.7445(6) 0.0901(4) 0.0551(16) Uani 1 1 d . . .
O3B O 0.8127(7) 0.8128(6) 0.1252(6) 0.095(2) Uani 1 1 d . . .
O1 O 1.0408(5) 0.7402(4) -0.3842(3) 0.0517(11) Uani 1 1 d . . .
O2 O 1.1378(4) 0.5692(4) -0.3116(3) 0.0433(10) Uani 1 1 d . . .
O4 O 0.0918(10) 0.9850(8) 0.2178(6) 0.127(3) Uani 1 1 d . . .
H4 H 0.0328 0.9453 0.2171 0.190 Uiso 1 1 d R . .
N1 N 0.3984(5) 0.5481(4) 0.1884(3) 0.0339(10) Uani 1 1 d . . .
N2 N 0.4563(5) 0.7207(4) 0.0094(3) 0.0372(11) Uani 1 1 d . . .
N3 N 0.6771(5) 0.6867(4) -0.1076(3) 0.0376(11) Uani 1 1 d . . .
N4 N 0.7803(4) 0.5094(4) -0.0308(3) 0.0342(10) Uani 1 1 d . . .
N5 N 0.6274(4) 0.4180(4) 0.1419(3) 0.0328(10) Uani 1 1 d . . .
C1 C 0.3779(5) 0.4645(5) 0.2677(4) 0.0343(12) Uani 1 1 d . . .
C2 C 0.2587(5) 0.4763(5) 0.3345(4) 0.0382(13) Uani 1 1 d . . .
C3 C 0.2091(6) 0.5679(5) 0.2959(4) 0.0401(13) Uani 1 1 d . . .
C4 C 0.2959(5) 0.6120(5) 0.2051(4) 0.0347(12) Uani 1 1 d . . .
C5 C 0.2760(6) 0.7093(5) 0.1455(4) 0.0389(13) Uani 1 1 d . . .
H5 H 0.2030 0.7456 0.1701 0.047 Uiso 1 1 calc R . .
C6 C 0.3471(6) 0.7595(5) 0.0568(5) 0.0396(14) Uani 1 1 d . . .
C7 C 0.3221(6) 0.8616(5) -0.0022(5) 0.0419(14) Uani 1 1 d . . .
C8 C 0.4175(6) 0.8808(5) -0.0841(5) 0.0421(14) Uani 1 1 d . . .
C9 C 0.4993(6) 0.7908(5) -0.0743(5) 0.0405(13) Uani 1 1 d . . .
C10 C 0.6150(6) 0.7708(5) -0.1371(4) 0.0403(13) Uani 1 1 d . . .
H10 H 0.6458 0.8166 -0.1979 0.048 Uiso 1 1 calc R . .
C11 C 0.7927(6) 0.6590(5) -0.1602(4) 0.0361(12) Uani 1 1 d . . .
C12 C 0.8561(6) 0.7208(5) -0.2505(4) 0.0395(13) Uani 1 1 d . . .
H12 H 0.8202 0.7842 -0.2782 0.047 Uiso 1 1 calc R . .
C13 C 0.9705(6) 0.6881(5) -0.2982(4) 0.0408(13) Uani 1 1 d . . .
C14 C 1.0251(6) 0.5933(5) -0.2571(4) 0.0380(13) Uani 1 1 d . . .
C15 C 0.9651(5) 0.5338(5) -0.1690(4) 0.0360(12) Uani 1 1 d . . .
H15 H 1.0033 0.4716 -0.1416 0.043 Uiso 1 1 calc R . .
C16 C 0.8462(5) 0.5646(5) -0.1181(4) 0.0325(11) Uani 1 1 d . . .
C17 C 0.8147(5) 0.4170(5) 0.0163(4) 0.0363(12) Uani 1 1 d . . .
H17 H 0.8894 0.3836 -0.0100 0.044 Uiso 1 1 calc R . .
C18 C 0.7360(5) 0.3705(5) 0.1070(4) 0.0348(12) Uani 1 1 d . . .
C19 C 0.7523(6) 0.2731(5) 0.1726(4) 0.0387(13) Uani 1 1 d . . .
C20 C 0.6462(6) 0.2624(5) 0.2485(4) 0.0404(13) Uani 1 1 d . . .
C21 C 0.5709(5) 0.3532(5) 0.2279(4) 0.0357(12) Uani 1 1 d . . .
C22 C 0.4548(5) 0.3765(5) 0.2847(4) 0.0340(12) Uani 1 1 d . . .
H22 H 0.4238 0.3256 0.3429 0.041 Uiso 1 1 calc R . .
C23 C 0.2068(6) 0.4026(6) 0.4283(4) 0.0467(15) Uani 1 1 d . . .
H23A H 0.2248 0.3282 0.4239 0.056 Uiso 1 1 calc R . .
H23B H 0.1134 0.4083 0.4474 0.056 Uiso 1 1 calc R . .
C24 C 0.2622(8) 0.4253(7) 0.5044(5) 0.0590(19) Uani 1 1 d . . .
H24A H 0.3546 0.4189 0.4865 0.089 Uiso 1 1 calc R . .
H24B H 0.2251 0.3737 0.5640 0.089 Uiso 1 1 calc R . .
H24C H 0.2420 0.4979 0.5110 0.089 Uiso 1 1 calc R . .
C25 C 0.0876(6) 0.6181(6) 0.3357(5) 0.0470(15) Uani 1 1 d . . .
H25A H 0.0281 0.5621 0.3823 0.056 Uiso 1 1 calc R . .
H25B H 0.0474 0.6499 0.2849 0.056 Uiso 1 1 calc R . .
C26 C 0.1110(8) 0.7045(6) 0.3821(5) 0.0560(18) Uani 1 1 d . . .
H26A H 0.1630 0.6763 0.4253 0.084 Uiso 1 1 calc R . .
H26B H 0.0295 0.7261 0.4169 0.084 Uiso 1 1 calc R . .
H26C H 0.1557 0.7665 0.3341 0.084 Uiso 1 1 calc R . .
C27 C 0.2155(6) 0.9313(5) 0.0253(6) 0.0490(16) Uani 1 1 d . . .
H27A H 0.1418 0.8861 0.0687 0.059 Uiso 1 1 calc R . .
H27B H 0.1897 0.9695 -0.0311 0.059 Uiso 1 1 calc R . .
C28 C 0.2507(7) 1.0142(6) 0.0731(6) 0.0538(18) Uani 1 1 d . . .
H28A H 0.3052 0.9806 0.1137 0.065 Uiso 1 1 calc R . .
H28B H 0.3004 1.0746 0.0245 0.065 Uiso 1 1 calc R . .
C29 C 0.1361(9) 1.0564(7) 0.1308(6) 0.069(2) Uani 1 1 d . . .
H29A H 0.1585 1.1263 0.1391 0.083 Uiso 1 1 calc R . .
H29B H 0.0683 1.0672 0.0979 0.083 Uiso 1 1 calc R . .
C30 C 0.4341(8) 0.9748(6) -0.1650(6) 0.062(2) Uani 1 1 d . . .
H30A H 0.3507 1.0023 -0.1692 0.093 Uiso 1 1 calc R . .
H30B H 0.4768 0.9538 -0.2226 0.093 Uiso 1 1 calc R . .
H30C H 0.4857 1.0307 -0.1569 0.093 Uiso 1 1 calc R . .
C31 C 0.9996(8) 0.8432(6) -0.4256(5) 0.0603(19) Uani 1 1 d . . .
H31A H 0.9170 0.8346 -0.4372 0.091 Uiso 1 1 calc R . .
H31B H 1.0621 0.8752 -0.4849 0.091 Uiso 1 1 calc R . .
H31C H 0.9917 0.8898 -0.3829 0.091 Uiso 1 1 calc R . .
C32 C 1.2020(6) 0.4810(6) -0.2721(4) 0.0472(15) Uani 1 1 d . . .
H32A H 1.2104 0.4879 -0.2117 0.071 Uiso 1 1 calc R . .
H32B H 1.2867 0.4791 -0.3143 0.071 Uiso 1 1 calc R . .
H32C H 1.1535 0.4148 -0.2630 0.071 Uiso 1 1 calc R . .
C33 C 0.8622(6) 0.2012(5) 0.1563(5) 0.0454(15) Uani 1 1 d . . .
H33A H 0.9422 0.2428 0.1403 0.068 Uiso 1 1 calc R . .
H33B H 0.8602 0.1696 0.1047 0.068 Uiso 1 1 calc R . .
H33C H 0.8561 0.1441 0.2132 0.068 Uiso 1 1 calc R . .
C34 C 0.6168(8) 0.1756(6) 0.3401(5) 0.064(2) Uani 1 1 d DU . .
H34A H 0.6728 0.1152 0.3313 0.077 Uiso 1 1 calc R . .
H34B H 0.5279 0.1487 0.3546 0.077 Uiso 1 1 calc R . .
C35 C 0.6341(11) 0.2127(8) 0.4249(6) 0.105(3) Uani 1 1 d DU . .
H35A H 0.7247 0.2334 0.4132 0.126 Uiso 1 1 calc R . .
H35B H 0.5839 0.2769 0.4308 0.126 Uiso 1 1 calc R . .
C36 C 0.5942(13) 0.1291(9) 0.5146(6) 0.166(5) Uani 1 1 d DU . .
H36A H 0.5740 0.1636 0.5675 0.199 Uiso 1 1 calc R . .
H36B H 0.5163 0.0906 0.5164 0.199 Uiso 1 1 calc R . .
O3 O 0.6932(13) 0.0537(9) 0.5249(6) 0.270(8) Uani 1 1 d RDU . .
H3 H 0.6773 -0.0015 0.5096 0.406 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.03219(13) 0.03892(14) 0.03671(13) -0.01943(9) -0.01387(9) 0.01074(9)
O1W 0.034(3) 0.068(4) 0.052(4) -0.041(3) -0.012(3) -0.005(3)
O1A 0.071(4) 0.167(8) 0.111(5) -0.110(6) 0.029(4) -0.037(5)
C2A 0.057(5) 0.103(7) 0.070(5) -0.057(5) -0.010(4) 0.001(5)
O1B 0.047(3) 0.143(6) 0.058(3) -0.032(4) -0.007(3) -0.030(4)
O2B 0.046(3) 0.062(3) 0.083(4) -0.033(3) -0.014(3) 0.006(3)
N1B 0.038(3) 0.069(4) 0.049(3) -0.013(3) 0.000(3) 0.016(3)
O3B 0.061(4) 0.078(4) 0.144(7) -0.033(5) -0.020(4) 0.032(3)
O1 0.051(3) 0.055(3) 0.041(2) -0.014(2) 0.001(2) 0.002(2)
O2 0.034(2) 0.055(3) 0.040(2) -0.022(2) -0.0002(18) 0.003(2)
O4 0.132(8) 0.127(8) 0.094(6) -0.017(5) 0.005(6) 0.026(6)
N1 0.033(2) 0.038(2) 0.040(2) -0.023(2) -0.014(2) 0.012(2)
N2 0.038(3) 0.040(3) 0.040(2) -0.021(2) -0.013(2) 0.018(2)
N3 0.037(3) 0.045(3) 0.041(3) -0.024(2) -0.018(2) 0.016(2)
N4 0.025(2) 0.046(3) 0.035(2) -0.018(2) -0.0081(19) 0.012(2)
N5 0.025(2) 0.043(3) 0.033(2) -0.017(2) -0.0079(18) 0.013(2)
C1 0.030(3) 0.046(3) 0.035(3) -0.025(2) -0.009(2) 0.008(2)
C2 0.024(3) 0.058(4) 0.038(3) -0.027(3) -0.005(2) 0.004(3)
C3 0.029(3) 0.054(4) 0.045(3) -0.031(3) -0.006(2) 0.008(3)
C4 0.026(3) 0.046(3) 0.041(3) -0.027(3) -0.009(2) 0.010(2)
C5 0.030(3) 0.051(3) 0.048(3) -0.032(3) -0.014(2) 0.017(3)
C6 0.035(3) 0.046(3) 0.053(3) -0.032(3) -0.022(3) 0.020(3)
C7 0.039(3) 0.037(3) 0.062(4) -0.023(3) -0.025(3) 0.019(3)
C8 0.036(3) 0.038(3) 0.060(4) -0.018(3) -0.023(3) 0.014(3)
C9 0.039(3) 0.042(3) 0.050(3) -0.020(3) -0.020(3) 0.016(3)
C10 0.043(3) 0.043(3) 0.039(3) -0.017(3) -0.013(3) 0.013(3)
C11 0.034(3) 0.041(3) 0.041(3) -0.022(3) -0.013(2) 0.012(2)
C12 0.040(3) 0.041(3) 0.042(3) -0.017(3) -0.012(3) 0.005(3)
C13 0.043(3) 0.044(3) 0.038(3) -0.019(3) -0.007(3) 0.000(3)
C14 0.028(3) 0.050(3) 0.040(3) -0.023(3) -0.006(2) 0.004(2)
C15 0.025(3) 0.047(3) 0.042(3) -0.023(3) -0.009(2) 0.008(2)
C16 0.026(3) 0.042(3) 0.032(3) -0.016(2) -0.006(2) 0.004(2)
C17 0.028(3) 0.045(3) 0.043(3) -0.023(3) -0.010(2) 0.014(2)
C18 0.028(3) 0.039(3) 0.042(3) -0.018(2) -0.010(2) 0.015(2)
C19 0.036(3) 0.041(3) 0.044(3) -0.016(3) -0.016(3) 0.015(3)
C20 0.035(3) 0.042(3) 0.046(3) -0.015(3) -0.011(3) 0.013(3)
C21 0.030(3) 0.045(3) 0.038(3) -0.018(3) -0.013(2) 0.009(2)
C22 0.027(3) 0.049(3) 0.030(2) -0.018(2) -0.007(2) 0.007(2)
C23 0.035(3) 0.064(4) 0.042(3) -0.024(3) -0.003(3) 0.006(3)
C24 0.060(5) 0.080(5) 0.041(3) -0.029(4) -0.008(3) 0.010(4)
C25 0.033(3) 0.063(4) 0.050(3) -0.031(3) -0.005(3) 0.012(3)
C26 0.058(4) 0.058(4) 0.059(4) -0.036(4) -0.008(3) 0.022(4)
C27 0.034(3) 0.045(3) 0.077(5) -0.024(3) -0.025(3) 0.018(3)
C28 0.042(4) 0.052(4) 0.079(5) -0.038(4) -0.017(3) 0.017(3)
C29 0.063(5) 0.069(5) 0.070(5) -0.032(4) 0.000(4) 0.026(4)
C30 0.053(4) 0.041(4) 0.086(6) -0.004(4) -0.018(4) 0.014(3)
C31 0.068(5) 0.054(4) 0.049(4) -0.010(3) -0.002(4) 0.000(4)
C32 0.033(3) 0.072(4) 0.042(3) -0.030(3) -0.004(3) 0.008(3)
C33 0.037(3) 0.047(3) 0.054(4) -0.018(3) -0.012(3) 0.021(3)
C34 0.051(4) 0.062(4) 0.061(4) 0.004(4) -0.004(3) 0.016(4)
C35 0.089(5) 0.116(6) 0.092(5) 0.023(4) -0.039(4) 0.000(5)
C36 0.151(7) 0.161(7) 0.169(7) -0.008(6) -0.047(6) 0.013(6)
O3 0.256(10) 0.261(11) 0.280(10) -0.042(8) -0.072(8) 0.018(8)

_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 O1W 2.1941(2) . ?
Bi1 N2 2.352(5) . ?
Bi1 N5 2.366(5) . ?
Bi1 N1 2.442(5) . ?
Bi1 N3 2.527(5) . ?
Bi1 N4 2.548(4) . ?
O1W Bi1 2.1941(2) 2_665 ?
O1A C2A 1.415(9) . ?
O1A H1A 0.8400 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
O1B N1B 1.232(9) . ?
O2B N1B 1.190(8) . ?
N1B O3B 1.294(9) . ?
O1 C13 1.353(8) . ?
O1 C31 1.440(9) . ?
O2 C14 1.366(7) . ?
O2 C32 1.412(8) . ?
O4 C29 1.391(12) . ?
O4 H4 0.8400 . ?
N1 C4 1.377(7) . ?
N1 C1 1.382(8) . ?
N2 C9 1.346(8) . ?
N2 C6 1.372(7) . ?
N3 C10 1.312(8) . ?
N3 C11 1.394(7) . ?
N4 C17 1.334(8) . ?
N4 C16 1.362(7) . ?
N5 C18 1.361(6) . ?
N5 C21 1.366(8) . ?
C1 C22 1.407(8) . ?
C1 C2 1.456(7) . ?
C2 C3 1.353(9) . ?
C2 C23 1.487(9) . ?
C3 C4 1.447(8) . ?
C3 C25 1.505(8) . ?
C4 C5 1.407(9) . ?
C5 C6 1.379(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.467(9) . ?
C7 C8 1.372(10) . ?
C7 C27 1.486(8) . ?
C8 C9 1.449(8) . ?
C8 C30 1.481(10) . ?
C9 C10 1.430(8) . ?
C10 H10 0.9500 . ?
C11 C16 1.420(8) . ?
C11 C12 1.416(9) . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(9) . ?
C14 C15 1.373(9) . ?
C15 C16 1.426(7) . ?
C15 H15 0.9500 . ?
C17 C18 1.418(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.442(8) . ?
C19 C20 1.387(9) . ?
C19 C33 1.502(8) . ?
C20 C21 1.433(8) . ?
C20 C34 1.526(9) . ?
C21 C22 1.404(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.539(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.525(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.548(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.500(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
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 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.549(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.489(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O3 1.4484 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O3 H3 0.8400 . ?

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
O1W Bi1 N2 79.53(12) . . ?
O1W Bi1 N5 77.57(11) . . ?
N2 Bi1 N5 148.07(18) . . ?
O1W Bi1 N1 80.93(10) . . ?
N2 Bi1 N1 77.58(17) . . ?
N5 Bi1 N1 77.09(16) . . ?
O1W Bi1 N3 77.96(11) . . ?
N2 Bi1 N3 66.83(16) . . ?
N5 Bi1 N3 128.30(15) . . ?
N1 Bi1 N3 141.18(16) . . ?
O1W Bi1 N4 77.22(11) . . ?
N2 Bi1 N4 128.26(16) . . ?
N5 Bi1 N4 67.08(16) . . ?
N1 Bi1 N4 141.13(16) . . ?
N3 Bi1 N4 63.44(15) . . ?
Bi1 O1W Bi1 180.000(8) 2_665 . ?
C2A O1A H1A 110.0 . . ?
O1A C2A H2A1 109.5 . . ?
O1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
O1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
O2B N1B O1B 121.2(7) . . ?
O2B N1B O3B 116.4(8) . . ?
O1B N1B O3B 122.3(7) . . ?
C13 O1 C31 117.4(5) . . ?
C14 O2 C32 117.7(5) . . ?
C29 O4 H4 110.0 . . ?
C4 N1 C1 105.2(5) . . ?
C4 N1 Bi1 126.5(4) . . ?
C1 N1 Bi1 126.7(4) . . ?
C9 N2 C6 107.6(5) . . ?
C9 N2 Bi1 118.7(4) . . ?
C6 N2 Bi1 130.7(4) . . ?
C10 N3 C11 123.7(6) . . ?
C10 N3 Bi1 115.2(4) . . ?
C11 N3 Bi1 120.1(4) . . ?
C17 N4 C16 124.7(5) . . ?
C17 N4 Bi1 114.7(4) . . ?
C16 N4 Bi1 120.0(4) . . ?
C18 N5 C21 106.4(5) . . ?
C18 N5 Bi1 118.6(4) . . ?
C21 N5 Bi1 133.8(4) . . ?
N1 C1 C22 127.5(5) . . ?
N1 C1 C2 110.3(5) . . ?
C22 C1 C2 122.2(6) . . ?
C3 C2 C1 106.7(5) . . ?
C3 C2 C23 127.8(5) . . ?
C1 C2 C23 125.4(6) . . ?
C2 C3 C4 106.9(5) . . ?
C2 C3 C25 128.7(6) . . ?
C4 C3 C25 124.4(6) . . ?
N1 C4 C5 126.5(5) . . ?
N1 C4 C3 110.8(5) . . ?
C5 C4 C3 122.7(5) . . ?
C6 C5 C4 129.4(5) . . ?
C6 C5 H5 115.3 . . ?
C4 C5 H5 115.3 . . ?
N2 C6 C5 124.3(6) . . ?
N2 C6 C7 108.5(6) . . ?
C5 C6 C7 127.1(5) . . ?
C8 C7 C6 107.1(5) . . ?
C8 C7 C27 127.6(6) . . ?
C6 C7 C27 125.3(6) . . ?
C7 C8 C9 105.7(6) . . ?
C7 C8 C30 127.1(6) . . ?
C9 C8 C30 127.3(6) . . ?
N2 C9 C10 119.2(5) . . ?
N2 C9 C8 111.1(6) . . ?
C10 C9 C8 129.7(6) . . ?
N3 C10 C9 117.4(6) . . ?
N3 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
N3 C11 C16 116.4(5) . . ?
N3 C11 C12 122.9(5) . . ?
C16 C11 C12 120.6(5) . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
O1 C13 C12 125.2(6) . . ?
O1 C13 C14 114.2(5) . . ?
C12 C13 C14 120.6(6) . . ?
C15 C14 O2 124.8(6) . . ?
C15 C14 C13 120.3(5) . . ?
O2 C14 C13 114.9(5) . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
N4 C16 C11 117.4(5) . . ?
N4 C16 C15 124.2(5) . . ?
C11 C16 C15 118.3(5) . . ?
N4 C17 C18 117.6(5) . . ?
N4 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
N5 C18 C17 120.1(5) . . ?
N5 C18 C19 111.1(5) . . ?
C17 C18 C19 128.8(5) . . ?
C20 C19 C18 105.3(5) . . ?
C20 C19 C33 129.8(6) . . ?
C18 C19 C33 124.9(6) . . ?
C19 C20 C21 106.9(5) . . ?
C19 C20 C34 127.7(6) . . ?
C21 C20 C34 125.3(6) . . ?
N5 C21 C22 122.5(5) . . ?
N5 C21 C20 110.4(5) . . ?
C22 C21 C20 127.2(6) . . ?
C21 C22 C1 129.2(6) . . ?
C21 C22 H22 115.4 . . ?
C1 C22 H22 115.4 . . ?
C2 C23 C24 113.6(6) . . ?
C2 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C2 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C25 C26 111.7(5) . . ?
C3 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C3 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C27 C28 112.7(5) . . ?
C7 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C7 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 112.6(7) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
O4 C29 C28 110.4(8) . . ?
O4 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
O4 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C8 C30 H30A 109.5 . . ?
C8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C33 H33A 109.5 . . ?
C19 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C19 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C34 C35 114.4(7) . . ?
C20 C34 H34A 108.7 . . ?
C35 C34 H34A 108.6 . . ?
C20 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 113.1(7) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
O3 C36 C35 111.2(6) . . ?
O3 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
O3 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 O3 H3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1W Bi1 N1 C4 -100.0(4) . . . . ?
N2 Bi1 N1 C4 -18.8(4) . . . . ?
N5 Bi1 N1 C4 -179.2(4) . . . . ?
N3 Bi1 N1 C4 -42.3(5) . . . . ?
N4 Bi1 N1 C4 -156.3(4) . . . . ?
O1W Bi1 N1 C1 96.3(4) . . . . ?
N2 Bi1 N1 C1 177.5(4) . . . . ?
N5 Bi1 N1 C1 17.0(4) . . . . ?
N3 Bi1 N1 C1 153.9(4) . . . . ?
N4 Bi1 N1 C1 40.0(5) . . . . ?
O1W Bi1 N2 C9 -95.5(4) . . . . ?
N5 Bi1 N2 C9 -140.2(4) . . . . ?
N1 Bi1 N2 C9 -178.4(4) . . . . ?
N3 Bi1 N2 C9 -14.2(4) . . . . ?
N4 Bi1 N2 C9 -31.1(5) . . . . ?
O1W Bi1 N2 C6 106.6(5) . . . . ?
N5 Bi1 N2 C6 61.8(6) . . . . ?
N1 Bi1 N2 C6 23.6(5) . . . . ?
N3 Bi1 N2 C6 -172.2(6) . . . . ?
N4 Bi1 N2 C6 171.0(5) . . . . ?
O1W Bi1 N3 C10 96.0(4) . . . . ?
N2 Bi1 N3 C10 12.3(4) . . . . ?
N5 Bi1 N3 C10 159.3(4) . . . . ?
N1 Bi1 N3 C10 37.5(5) . . . . ?
N4 Bi1 N3 C10 177.6(5) . . . . ?
O1W Bi1 N3 C11 -94.9(4) . . . . ?
N2 Bi1 N3 C11 -178.6(5) . . . . ?
N5 Bi1 N3 C11 -31.6(5) . . . . ?
N1 Bi1 N3 C11 -153.5(4) . . . . ?
N4 Bi1 N3 C11 -13.3(4) . . . . ?
O1W Bi1 N4 C17 -92.5(4) . . . . ?
N2 Bi1 N4 C17 -157.9(4) . . . . ?
N5 Bi1 N4 C17 -10.8(4) . . . . ?
N1 Bi1 N4 C17 -35.1(5) . . . . ?
N3 Bi1 N4 C17 -175.3(5) . . . . ?
O1W Bi1 N4 C16 96.3(4) . . . . ?
N2 Bi1 N4 C16 30.9(5) . . . . ?
N5 Bi1 N4 C16 178.0(4) . . . . ?
N1 Bi1 N4 C16 153.7(4) . . . . ?
N3 Bi1 N4 C16 13.5(4) . . . . ?
O1W Bi1 N5 C18 93.3(4) . . . . ?
N2 Bi1 N5 C18 138.4(4) . . . . ?
N1 Bi1 N5 C18 176.7(4) . . . . ?
N3 Bi1 N5 C18 29.8(5) . . . . ?
N4 Bi1 N5 C18 12.1(4) . . . . ?
O1W Bi1 N5 C21 -101.6(5) . . . . ?
N2 Bi1 N5 C21 -56.4(6) . . . . ?
N1 Bi1 N5 C21 -18.2(5) . . . . ?
N3 Bi1 N5 C21 -165.1(5) . . . . ?
N4 Bi1 N5 C21 177.2(6) . . . . ?
C4 N1 C1 C22 178.9(5) . . . . ?
Bi1 N1 C1 C22 -14.6(8) . . . . ?
C4 N1 C1 C2 0.8(6) . . . . ?
Bi1 N1 C1 C2 167.4(3) . . . . ?
N1 C1 C2 C3 -1.1(6) . . . . ?
C22 C1 C2 C3 -179.3(5) . . . . ?
N1 C1 C2 C23 -178.8(5) . . . . ?
C22 C1 C2 C23 3.1(9) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C23 C2 C3 C4 178.4(6) . . . . ?
C1 C2 C3 C25 -179.5(6) . . . . ?
C23 C2 C3 C25 -1.9(10) . . . . ?
C1 N1 C4 C5 177.8(5) . . . . ?
Bi1 N1 C4 C5 11.2(8) . . . . ?
C1 N1 C4 C3 -0.3(6) . . . . ?
Bi1 N1 C4 C3 -166.9(4) . . . . ?
C2 C3 C4 N1 -0.4(6) . . . . ?
C25 C3 C4 N1 180.0(5) . . . . ?
C2 C3 C4 C5 -178.6(5) . . . . ?
C25 C3 C4 C5 1.8(9) . . . . ?
N1 C4 C5 C6 4.4(10) . . . . ?
C3 C4 C5 C6 -177.7(6) . . . . ?
C9 N2 C6 C5 -179.8(6) . . . . ?
Bi1 N2 C6 C5 -20.0(9) . . . . ?
C9 N2 C6 C7 -0.6(7) . . . . ?
Bi1 N2 C6 C7 159.3(4) . . . . ?
C4 C5 C6 N2 -0.6(10) . . . . ?
C4 C5 C6 C7 -179.6(6) . . . . ?
N2 C6 C7 C8 0.4(7) . . . . ?
C5 C6 C7 C8 179.6(6) . . . . ?
N2 C6 C7 C27 -177.4(6) . . . . ?
C5 C6 C7 C27 1.8(10) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C27 C7 C8 C9 177.7(6) . . . . ?
C6 C7 C8 C30 -179.3(7) . . . . ?
C27 C7 C8 C30 -1.5(11) . . . . ?
C6 N2 C9 C10 178.3(5) . . . . ?
Bi1 N2 C9 C10 15.7(7) . . . . ?
C6 N2 C9 C8 0.5(7) . . . . ?
Bi1 N2 C9 C8 -162.1(4) . . . . ?
C7 C8 C9 N2 -0.3(7) . . . . ?
C30 C8 C9 N2 178.9(7) . . . . ?
C7 C8 C9 C10 -177.8(6) . . . . ?
C30 C8 C9 C10 1.4(12) . . . . ?
C11 N3 C10 C9 -178.2(5) . . . . ?
Bi1 N3 C10 C9 -9.5(7) . . . . ?
N2 C9 C10 N3 -3.2(9) . . . . ?
C8 C9 C10 N3 174.1(6) . . . . ?
C10 N3 C11 C16 -179.2(5) . . . . ?
Bi1 N3 C11 C16 12.7(7) . . . . ?
C10 N3 C11 C12 1.4(9) . . . . ?
Bi1 N3 C11 C12 -166.7(4) . . . . ?
N3 C11 C12 C13 179.9(5) . . . . ?
C16 C11 C12 C13 0.5(9) . . . . ?
C31 O1 C13 C12 6.4(9) . . . . ?
C31 O1 C13 C14 -172.9(6) . . . . ?
C11 C12 C13 O1 -179.4(6) . . . . ?
C11 C12 C13 C14 -0.2(9) . . . . ?
C32 O2 C14 C15 -4.6(9) . . . . ?
C32 O2 C14 C13 175.0(5) . . . . ?
O1 C13 C14 C15 178.5(5) . . . . ?
C12 C13 C14 C15 -0.8(9) . . . . ?
O1 C13 C14 O2 -1.2(8) . . . . ?
C12 C13 C14 O2 179.5(5) . . . . ?
O2 C14 C15 C16 -178.9(5) . . . . ?
C13 C14 C15 C16 1.5(9) . . . . ?
C17 N4 C16 C11 176.8(5) . . . . ?
Bi1 N4 C16 C11 -13.0(7) . . . . ?
C17 N4 C16 C15 -3.6(9) . . . . ?
Bi1 N4 C16 C15 166.6(4) . . . . ?
N3 C11 C16 N4 0.3(8) . . . . ?
C12 C11 C16 N4 179.7(5) . . . . ?
N3 C11 C16 C15 -179.3(5) . . . . ?
C12 C11 C16 C15 0.1(8) . . . . ?
C14 C15 C16 N4 179.4(5) . . . . ?
C14 C15 C16 C11 -1.1(8) . . . . ?
C16 N4 C17 C18 179.3(5) . . . . ?
Bi1 N4 C17 C18 8.7(7) . . . . ?
C21 N5 C18 C17 178.0(5) . . . . ?
Bi1 N5 C18 C17 -13.2(7) . . . . ?
C21 N5 C18 C19 -1.1(7) . . . . ?
Bi1 N5 C18 C19 167.8(4) . . . . ?
N4 C17 C18 N5 2.3(8) . . . . ?
N4 C17 C18 C19 -178.9(6) . . . . ?
N5 C18 C19 C20 1.4(7) . . . . ?
C17 C18 C19 C20 -177.5(6) . . . . ?
N5 C18 C19 C33 -179.9(6) . . . . ?
C17 C18 C19 C33 1.2(10) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C33 C19 C20 C21 -179.7(6) . . . . ?
C18 C19 C20 C34 -177.3(7) . . . . ?
C33 C19 C20 C34 4.1(12) . . . . ?
C18 N5 C21 C22 -179.3(5) . . . . ?
Bi1 N5 C21 C22 14.3(8) . . . . ?
C18 N5 C21 C20 0.3(6) . . . . ?
Bi1 N5 C21 C20 -166.1(4) . . . . ?
C19 C20 C21 N5 0.5(7) . . . . ?
C34 C20 C21 N5 176.8(6) . . . . ?
C19 C20 C21 C22 -179.9(6) . . . . ?
C34 C20 C21 C22 -3.6(11) . . . . ?
N5 C21 C22 C1 -0.7(9) . . . . ?
C20 C21 C22 C1 179.8(6) . . . . ?
N1 C1 C22 C21 1.8(10) . . . . ?
C2 C1 C22 C21 179.7(5) . . . . ?
C3 C2 C23 C24 -94.0(8) . . . . ?
C1 C2 C23 C24 83.1(8) . . . . ?
C2 C3 C25 C26 96.8(8) . . . . ?
C4 C3 C25 C26 -83.6(8) . . . . ?
C8 C7 C27 C28 -87.4(9) . . . . ?
C6 C7 C27 C28 90.0(8) . . . . ?
C7 C27 C28 C29 -159.2(7) . . . . ?
C27 C28 C29 O4 81.3(10) . . . . ?
C19 C20 C34 C35 105.5(9) . . . . ?
C21 C20 C34 C35 -70.1(10) . . . . ?
C20 C34 C35 C36 175.1(8) . . . . ?
C34 C35 C36 O3 81.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.893
_refine_diff_density_min         -2.670
_refine_diff_density_rms         0.155