Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003


data_global

_journal_coden_Cambridge      186


loop_
_publ_author_name
'Penny Brothers'
'Al Salim, Najeh'
'Bernard Boitrel'
'Matthis Breede'
'Michael Hodgson'
'Lydie Michaudet'
'Clifton E. F. Rickard'

_publ_contact_author_name     	'Dr Penny Brothers'  
_publ_contact_author_address 
;
Department of Chemistry 
University of Auckland 
Private Bag 92019 
Auckland 
NEW ZEALAND 
;

_publ_contact_author_email       'P.BROTHERS@AUCKLAND.AC.NZ'

_publ_requested_journal       'Dalton Transactions'


_publ_section_title		
;
Bismuth porphyrin complexes: syntheses and
structural studies
;

data_bipor 

_database_code_CSD	195728


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
Bismuth[tetra(p-chlorophenyl)porphyrin] nitrate dichloromethane solvate
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C44 H24 Bi Cl4 N4, N O3, C H2 Cl2'
_chemical_formula_sum             'C45 H26 Bi Cl6 N5 O3' 
_chemical_formula_weight          1106.39 

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' 
'Cl'  'Cl'   0.1484   0.1585 
'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                    13.8620(2) 
_cell_length_b                    17.1885(2) 
_cell_length_c                    21.1094(2) 
_cell_angle_alpha                 93.0970(10) 
_cell_angle_beta                  102.180(10)
_cell_angle_gamma                 91.5710(10) 
_cell_volume                      4905.30(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       25 

_exptl_crystal_description        Prism
_exptl_crystal_colour             Green 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.28 
_exptl_crystal_size_min           0.26 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.498 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2160 
_exptl_absorpt_coefficient_mu     3.963 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_process_details    'Blessing, 1995'
_exptl_absorpt_correction_T_min   0.3827 
_exptl_absorpt_correction_T_max   0.4256 

_exptl_special_details 
; 
Disordered solven removed with the squeeze function of PLATON 
; 

_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   'Siemens SMART' 
_diffrn_measurement_method        'Area detector \w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         '< 2' 
_diffrn_reflns_number             43902 
_diffrn_reflns_av_R_equivalents   0.0586 
_diffrn_reflns_av_sigmaI/netI     0.0789 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          0.99 
_diffrn_reflns_theta_max          25.70 
_reflns_number_total              18256 
_reflns_number_gt                 13433 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement        'Siemens SMART' 
_computing_data_reduction         'Siemens SAINT  (Siemens, 1995)' 
_computing_structure_solution     'SHELXS Sheldrick, (1990)' 
_computing_structure_refinement   'SHELXL-97 Sheldrick, (1997)' 
_computing_molecular_graphics     'Siemens SHELXTL (Siemens, 1994)' 
_computing_publication_material   'SHELXL-97' 

_refine_special_details 
; 
?
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+9.7699P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          18256 
_refine_ls_number_parameters      1051 
_refine_ls_number_restraints      36 
_refine_ls_R_factor_all           0.0805 
_refine_ls_R_factor_gt            0.0606 
_refine_ls_wR_factor_ref          0.1730 
_refine_ls_wR_factor_gt           0.1629 
_refine_ls_goodness_of_fit_ref    1.074 
_refine_ls_restrained_S_all       1.074 
_refine_ls_shift/su_max           0.008 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Bi1 Bi 0.32818(2) 0.614481(16) 0.296855(14) 0.02190(10) Uani 1 d . . . 
Bi2 Bi 0.10206(2) 0.881399(17) 0.196843(15) 0.02482(10) Uani 1 d . . . 
Cl1 Cl 0.5662(2) 1.03657(14) 0.08168(12) 0.0409(6) Uani 1 d . . . 
Cl2 Cl 0.3651(3) 0.9807(2) 0.66175(19) 0.0822(12) Uani 1 d . . . 
Cl3 Cl 0.2785(3) 0.19624(19) 0.57000(18) 0.0740(10) Uani 1 d . . . 
Cl4 Cl 0.5833(2) 0.24090(15) 0.02324(14) 0.0481(7) Uani 1 d . . . 
Cl5 Cl 0.3066(2) 1.23393(14) -0.09392(12) 0.0436(6) Uani 1 d . . . 
Cl6 Cl -0.3173(3) 1.27834(18) 0.31663(17) 0.0673(9) Uani 1 d . . . 
Cl7 Cl -0.3011(3) 0.50083(16) 0.34786(14) 0.0610(9) Uani 1 d . . . 
Cl8 Cl 0.2589(2) 0.45795(17) -0.07925(18) 0.0695(10) Uani 1 d . . . 
N1 N 0.4426(6) 0.6225(4) 0.2283(3) 0.0294(17) Uani 1 d . . . 
N2 N 0.4230(6) 0.7330(4) 0.3332(3) 0.0262(16) Uani 1 d . . . 
N3 N 0.3693(6) 0.6078(4) 0.4079(4) 0.0316(18) Uani 1 d . . . 
N4 N 0.4046(5) 0.4959(4) 0.3099(4) 0.0263(16) Uani 1 d . . . 
N5 N 0.1291(5) 0.8679(4) 0.0898(4) 0.0279(17) Uani 1 d . . . 
N6 N 0.0412(5) 0.9962(4) 0.1510(4) 0.0269(16) Uani 1 d . . . 
N7 N -0.0495(6) 0.8869(4) 0.2244(4) 0.0296(17) Uani 1 d . . . 
N8 N 0.0320(5) 0.7599(4) 0.1602(3) 0.0272(16) Uani 1 d . . . 
N9 N 0.1514(6) 0.5022(4) 0.2325(5) 0.043(2) Uani 1 d . . . 
N10 N 0.1770(6) 0.7586(5) 0.3071(4) 0.0364(19) Uani 1 d . . . 
O1 O 0.2150(6) 0.5213(4) 0.1991(3) 0.0432(17) Uani 1 d . . . 
O2 O 0.1710(6) 0.5176(4) 0.2935(4) 0.0499(19) Uani 1 d . . . 
O3 O 0.0730(5) 0.4680(4) 0.2045(5) 0.060(2) Uani 1 d . . . 
O4 O 0.2164(5) 0.7563(4) 0.2586(3) 0.0411(17) Uani 1 d . . . 
O5 O 0.1265(5) 0.8177(4) 0.3159(3) 0.0423(17) Uani 1 d . . . 
O6 O 0.1863(5) 0.7054(4) 0.3447(3) 0.0407(17) Uani 1 d . . . 
C1 C 0.4667(7) 0.5597(5) 0.1907(5) 0.030(2) Uani 1 d . . . 
C2 C 0.5033(7) 0.5890(5) 0.1381(5) 0.032(2) Uani 1 d . . . 
H2A H 0.5263 0.5588 0.1057 0.038 Uiso 1 calc R . . 
C3 C 0.4996(7) 0.6681(5) 0.1425(4) 0.029(2) Uani 1 d . . . 
H3A H 0.5171 0.7030 0.1130 0.035 Uiso 1 calc R . . 
C4 C 0.4646(6) 0.6892(5) 0.1999(4) 0.0234(18) Uani 1 d . . . 
C5 C 0.4614(6) 0.7667(5) 0.2280(5) 0.029(2) Uani 1 d . . . 
C6 C 0.4448(7) 0.7853(5) 0.2898(4) 0.0280(19) Uani 1 d . . . 
C7 C 0.4492(8) 0.8640(5) 0.3187(5) 0.038(2) Uani 1 d . . . 
H7A H 0.4626 0.9102 0.2987 0.046 Uiso 1 calc R . . 
C8 C 0.4314(8) 0.8604(5) 0.3775(5) 0.035(2) Uani 1 d . . . 
H8A H 0.4305 0.9032 0.4077 0.042 Uiso 1 calc R . . 
C9 C 0.4132(7) 0.7771(5) 0.3876(4) 0.030(2) Uani 1 d . . . 
C10 C 0.3862(7) 0.7480(5) 0.4425(4) 0.030(2) Uani 1 d . . . 
C11 C 0.3671(7) 0.6698(5) 0.4526(4) 0.030(2) Uani 1 d . . . 
C12 C 0.3470(9) 0.6406(6) 0.5110(5) 0.045(3) Uani 1 d . . . 
H12A H 0.3424 0.6709 0.5491 0.054 Uiso 1 calc R . . 
C13 C 0.3356(9) 0.5626(6) 0.5020(5) 0.043(3) Uani 1 d . . . 
H13A H 0.3198 0.5282 0.5324 0.052 Uiso 1 calc R . . 
C14 C 0.3517(7) 0.5400(6) 0.4380(4) 0.032(2) Uani 1 d . . . 
C15 C 0.3582(7) 0.4658(5) 0.4136(4) 0.030(2) Uani 1 d . . . 
C16 C 0.3912(7) 0.4461(5) 0.3562(4) 0.0271(19) Uani 1 d . . . 
C17 C 0.4196(7) 0.3699(5) 0.3378(5) 0.036(2) Uani 1 d . . . 
H17A H 0.4189 0.3246 0.3616 0.043 Uiso 1 calc R . . 
C18 C 0.4478(7) 0.3743(5) 0.2801(5) 0.034(2) Uani 1 d . . . 
H18A H 0.4694 0.3324 0.2560 0.040 Uiso 1 calc R . . 
C19 C 0.4391(7) 0.4535(5) 0.2622(4) 0.0260(19) Uani 1 d . . . 
C20 C 0.4627(7) 0.4816(5) 0.2059(5) 0.029(2) Uani 1 d . . . 
C21 C 0.4866(6) 0.8317(5) 0.1892(4) 0.0235(18) Uani 1 d . . . 
C22 C 0.5769(7) 0.8742(5) 0.2118(4) 0.0282(19) Uani 1 d . . . 
H22A H 0.6204 0.8606 0.2503 0.034 Uiso 1 calc R . . 
C23 C 0.6025(7) 0.9366(5) 0.1774(4) 0.031(2) Uani 1 d . . . 
H23A H 0.6632 0.9656 0.1925 0.037 Uiso 1 calc R . . 
C24 C 0.5391(7) 0.9552(5) 0.1218(4) 0.0274(19) Uani 1 d . . . 
C25 C 0.4515(7) 0.9126(5) 0.0971(4) 0.0280(19) Uani 1 d . . . 
H25A H 0.4096 0.9248 0.0574 0.034 Uiso 1 calc R . . 
C26 C 0.4266(7) 0.8504(5) 0.1328(4) 0.0280(19) Uani 1 d . . . 
H26A H 0.3665 0.8210 0.1169 0.034 Uiso 1 calc R . . 
C27 C 0.3815(7) 0.8074(5) 0.4970(4) 0.030(2) Uani 1 d . . . 
C28 C 0.2912(8) 0.8318(6) 0.5060(5) 0.043(3) Uani 1 d . . . 
H28A H 0.2321 0.8101 0.4787 0.052 Uiso 1 calc R . . 
C29 C 0.2864(9) 0.8891(7) 0.5559(6) 0.051(3) Uani 1 d . . . 
H29A H 0.2250 0.9098 0.5601 0.062 Uiso 1 calc R . . 
C30 C 0.3714(10) 0.9137(6) 0.5973(6) 0.052(3) Uani 1 d . . . 
C31 C 0.4604(11) 0.8926(9) 0.5890(7) 0.080(5) Uani 1 d . . . 
H31A H 0.5188 0.9149 0.6167 0.096 Uiso 1 calc R . . 
C32 C 0.4663(9) 0.8373(8) 0.5390(6) 0.064(4) Uani 1 d . . . 
H32A H 0.5289 0.8202 0.5339 0.077 Uiso 1 calc R . . 
C33 C 0.3385(7) 0.3980(5) 0.4532(4) 0.029(2) Uani 1 d . . . 
C34 C 0.3919(8) 0.3889(6) 0.5145(5) 0.039(2) Uani 1 d . . . 
H34A H 0.4438 0.4260 0.5323 0.046 Uiso 1 calc R . . 
C35 C 0.3746(8) 0.3285(6) 0.5517(5) 0.041(2) Uani 1 d . . . 
H35A H 0.4134 0.3239 0.5941 0.049 Uiso 1 calc R . . 
C36 C 0.3001(9) 0.2763(7) 0.5256(6) 0.053(3) Uani 1 d . . . 
C37 C 0.2421(10) 0.2804(8) 0.4633(6) 0.064(4) Uani 1 d . . . 
H37A H 0.1914 0.2420 0.4457 0.077 Uiso 1 calc R . . 
C38 C 0.2613(10) 0.3430(7) 0.4278(6) 0.057(3) Uani 1 d . . . 
H38A H 0.2216 0.3486 0.3858 0.068 Uiso 1 calc R . . 
C39 C 0.4950(7) 0.4231(5) 0.1601(5) 0.029(2) Uani 1 d . . . 
C40 C 0.5907(8) 0.4000(6) 0.1680(5) 0.039(2) Uani 1 d . . . 
H40A H 0.6384 0.4217 0.2042 0.047 Uiso 1 calc R . . 
C42 C 0.6203(8) 0.3468(6) 0.1258(5) 0.045(3) Uani 1 d . . . 
H42A H 0.6877 0.3341 0.1308 0.054 Uiso 1 calc R . . 
C43 C 0.5496(8) 0.3127(5) 0.0763(5) 0.035(2) Uani 1 d . . . 
C44 C 0.4539(9) 0.3349(7) 0.0657(7) 0.071(4) Uani 1 d . . . 
H44A H 0.4065 0.3130 0.0295 0.085 Uiso 1 calc R . . 
C45 C 0.4272(8) 0.3895(7) 0.1086(6) 0.059(4) Uani 1 d . . . 
H45A H 0.3604 0.4040 0.1021 0.070 Uiso 1 calc R . . 
C51 C 0.1473(7) 0.8003(5) 0.0580(4) 0.029(2) Uani 1 d . . . 
C52 C 0.1916(7) 0.8158(5) 0.0038(4) 0.032(2) Uani 1 d . . . 
H52 H 0.2128 0.7788 -0.0248 0.038 Uiso 1 calc R . . 
C53 C 0.1966(7) 0.8966(5) 0.0025(4) 0.031(2) Uani 1 d . . . 
H53 H 0.2216 0.9257 -0.0280 0.038 Uiso 1 calc R . . 
C54 C 0.1568(6) 0.9279(5) 0.0560(4) 0.0252(19) Uani 1 d . . . 
C55 C 0.1426(6) 1.0078(5) 0.0690(4) 0.0267(19) Uani 1 d . . . 
C56 C 0.0853(6) 1.0375(5) 0.1105(4) 0.0268(19) Uani 1 d . . . 
C57 C 0.0587(7) 1.1185(5) 0.1143(5) 0.037(2) Uani 1 d . . . 
H57A H 0.0810 1.1597 0.0921 0.044 Uiso 1 calc R . . 
C58 C -0.0034(7) 1.1241(5) 0.1553(4) 0.033(2) Uani 1 d . . . 
H58A H -0.0349 1.1698 0.1662 0.040 Uiso 1 calc R . . 
C59 C -0.0139(6) 1.0478(5) 0.1797(4) 0.0267(19) Uani 1 d . . . 
C60 C -0.0739(7) 1.0304(5) 0.2229(4) 0.0279(19) Uani 1 d . . . 
C61 C -0.0887(6) 0.9559(5) 0.2442(4) 0.0264(19) Uani 1 d . . . 
C62 C -0.1544(7) 0.9369(5) 0.2851(4) 0.033(2) Uani 1 d . . . 
H62A H -0.1912 0.9729 0.3053 0.040 Uiso 1 calc R . . 
C63 C -0.1553(7) 0.8582(5) 0.2903(4) 0.030(2) Uani 1 d . . . 
H63A H -0.1911 0.8295 0.3156 0.036 Uiso 1 calc R . . 
C64 C -0.0921(7) 0.8268(5) 0.2502(5) 0.029(2) Uani 1 d . . . 
C65 C -0.0797(6) 0.7477(5) 0.2383(4) 0.0282(19) Uani 1 d . . . 
C66 C -0.0223(6) 0.7166(5) 0.1943(4) 0.0240(18) Uani 1 d . . . 
C67 C -0.0196(7) 0.6351(5) 0.1750(5) 0.035(2) Uani 1 d . . . 
H67A H -0.0514 0.5931 0.1910 0.042 Uiso 1 calc R . . 
C68 C 0.0345(8) 0.6296(5) 0.1316(5) 0.035(2) Uani 1 d . . . 
H68A H 0.0483 0.5822 0.1105 0.042 Uiso 1 calc R . . 
C69 C 0.0704(7) 0.7056(5) 0.1203(5) 0.032(2) Uani 1 d . . . 
C70 C 0.1263(6) 0.7231(5) 0.0751(4) 0.0277(19) Uani 1 d . . . 
C71 C 0.1840(6) 1.0640(5) 0.0267(4) 0.028(2) Uani 1 d . . . 
C72 C 0.2877(7) 1.0797(6) 0.0382(5) 0.037(2) Uani 1 d . . . 
H72A H 0.3309 1.0552 0.0717 0.045 Uiso 1 calc R . . 
C73 C 0.3259(7) 1.1315(6) -0.0001(5) 0.036(2) Uani 1 d . . . 
H73A H 0.3951 1.1416 0.0061 0.043 Uiso 1 calc R . . 
C74 C 0.2614(8) 1.1671(5) -0.0466(4) 0.033(2) Uani 1 d . . . 
C75 C 0.1621(7) 1.1521(6) -0.0586(5) 0.037(2) Uani 1 d . . . 
H75A H 0.1194 1.1773 -0.0919 0.044 Uiso 1 calc R . . 
C76 C 0.1231(7) 1.0989(6) -0.0210(4) 0.034(2) Uani 1 d . . . 
H76A H 0.0540 1.0876 -0.0293 0.041 Uiso 1 calc R . . 
C77 C -0.1318(7) 1.0951(5) 0.2465(5) 0.030(2) Uani 1 d . . . 
C78 C -0.2153(7) 1.1184(5) 0.2057(5) 0.034(2) Uani 1 d . . . 
H78A H -0.2348 1.0948 0.1630 0.041 Uiso 1 calc R . . 
C79 C -0.2721(8) 1.1770(6) 0.2268(6) 0.046(3) Uani 1 d . . . 
H79A H -0.3291 1.1944 0.1985 0.055 Uiso 1 calc R . . 
C80 C -0.2431(9) 1.2081(6) 0.2887(6) 0.046(3) Uani 1 d . . . 
C81 C -0.1599(9) 1.1848(6) 0.3309(5) 0.045(3) Uani 1 d . . . 
H81A H -0.1424 1.2070 0.3742 0.053 Uiso 1 calc R . . 
C82 C -0.1026(9) 1.1289(6) 0.3094(5) 0.043(3) Uani 1 d . . . 
H82A H -0.0439 1.1136 0.3372 0.051 Uiso 1 calc R . . 
C83 C -0.1342(7) 0.6879(5) 0.2695(4) 0.0276(19) Uani 1 d . . . 
C84 C -0.2363(8) 0.6848(6) 0.2548(5) 0.044(3) Uani 1 d . . . 
H84A H -0.2709 0.7223 0.2283 0.053 Uiso 1 calc R . . 
C85 C -0.2895(8) 0.6263(6) 0.2791(5) 0.045(3) Uani 1 d . . . 
H85A H -0.3597 0.6223 0.2682 0.053 Uiso 1 calc R . . 
C86 C -0.2363(8) 0.5759(6) 0.3188(5) 0.040(2) Uani 1 d . . . 
C87 C -0.1351(9) 0.5818(6) 0.3391(5) 0.047(3) Uani 1 d . . . 
H87A H -0.1016 0.5485 0.3702 0.056 Uiso 1 calc R . . 
C88 C -0.0816(9) 0.6392(6) 0.3124(5) 0.047(3) Uani 1 d . . . 
H88A H -0.0115 0.6436 0.3239 0.057 Uiso 1 calc R . . 
C89 C 0.1598(7) 0.6566(5) 0.0371(5) 0.032(2) Uani 1 d U . . 
C90 C 0.2418(9) 0.6214(8) 0.0579(7) 0.077(5) Uani 1 d U . . 
H90A H 0.2794 0.6369 0.1000 0.092 Uiso 1 calc R . . 
C91 C 0.2768(11) 0.5635(9) 0.0228(8) 0.090(5) Uani 1 d U . . 
H91A H 0.3406 0.5442 0.0382 0.107 Uiso 1 calc R . . 
C92 C 0.2197(8) 0.5342(6) -0.0339(5) 0.040(2) Uani 1 d U . . 
C93 C 0.1303(12) 0.5682(9) -0.0600(8) 0.102(6) Uani 1 d U . . 
H93A H 0.0899 0.5503 -0.1006 0.122 Uiso 1 calc R . . 
C94 C 0.1051(12) 0.6305(11) -0.0217(8) 0.115(7) Uani 1 d U . . 
H94A H 0.0459 0.6561 -0.0380 0.138 Uiso 1 calc R . . 
Cl9 Cl 0.1606(4) 0.3078(3) 0.0466(3) 0.1107(15) Uiso 1 d . . . 
Cl10 Cl 0.2247(5) 0.3101(4) 0.1847(3) 0.140(2) Uiso 1 d . . . 
C96 C 0.1474(15) 0.3450(11) 0.1210(9) 0.107(6) Uiso 1 d . . . 
H96A H 0.1577 0.4023 0.1229 0.128 Uiso 1 calc R . . 
H96B H 0.0787 0.3337 0.1252 0.128 Uiso 1 calc R . . 
Cl11 Cl 0.0501(8) 0.7013(6) 0.4921(5) 0.211(4) Uiso 1 d . . . 
Cl12 Cl 0.0032(9) 0.8619(7) 0.4925(5) 0.235(4) Uiso 1 d . . . 
C97 C -0.0021(16) 0.7810(11) 0.4422(10) 0.111(6) Uiso 1 d . . . 
H97A H 0.0366 0.7902 0.4087 0.134 Uiso 1 calc R . . 
H97B H -0.0713 0.7674 0.4202 0.134 Uiso 1 calc 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 0.02861(19) 0.01405(16) 0.02575(18) 0.00116(12) 0.01169(13) 0.00286(12) 
Bi2 0.02672(19) 0.01818(17) 0.03161(19) 0.00085(13) 0.01067(14) 0.00330(13) 
Cl1 0.0552(15) 0.0257(12) 0.0414(13) 0.0120(10) 0.0082(11) -0.0093(10) 
Cl2 0.078(2) 0.077(2) 0.099(3) -0.064(2) 0.057(2) -0.0263(18) 
Cl3 0.102(3) 0.0515(19) 0.079(2) 0.0346(17) 0.038(2) -0.0077(18) 
Cl4 0.0562(16) 0.0341(13) 0.0595(16) -0.0193(12) 0.0301(14) 0.0056(11) 
Cl5 0.0591(17) 0.0348(13) 0.0420(13) 0.0091(11) 0.0221(12) -0.0087(11) 
Cl6 0.096(2) 0.0429(16) 0.079(2) 0.0062(15) 0.051(2) 0.0371(17) 
Cl7 0.104(3) 0.0360(15) 0.0496(16) 0.0072(12) 0.0340(17) -0.0232(15) 
Cl8 0.067(2) 0.0433(16) 0.102(3) -0.0356(17) 0.0360(19) 0.0078(14) 
N1 0.047(5) 0.018(4) 0.028(4) -0.004(3) 0.020(4) 0.001(3) 
N2 0.042(4) 0.014(3) 0.026(4) 0.000(3) 0.014(3) 0.002(3) 
N3 0.052(5) 0.012(3) 0.036(4) 0.002(3) 0.021(4) 0.003(3) 
N4 0.032(4) 0.015(3) 0.035(4) 0.002(3) 0.015(3) 0.006(3) 
N5 0.018(4) 0.018(4) 0.051(5) -0.002(3) 0.016(3) 0.002(3) 
N6 0.028(4) 0.015(3) 0.041(4) 0.002(3) 0.014(3) 0.002(3) 
N7 0.044(5) 0.012(3) 0.035(4) 0.004(3) 0.013(4) 0.005(3) 
N8 0.030(4) 0.022(4) 0.032(4) 0.002(3) 0.012(3) 0.008(3) 
N9 0.040(5) 0.017(4) 0.074(7) 0.005(4) 0.014(5) 0.002(4) 
N10 0.034(5) 0.030(4) 0.048(5) 0.005(4) 0.011(4) 0.019(4) 
O1 0.055(5) 0.035(4) 0.041(4) -0.003(3) 0.014(3) -0.008(3) 
O2 0.055(5) 0.039(4) 0.065(5) 0.009(4) 0.031(4) -0.006(4) 
O3 0.034(4) 0.026(4) 0.111(7) -0.002(4) -0.004(4) -0.007(3) 
O4 0.039(4) 0.049(4) 0.041(4) 0.010(3) 0.018(3) 0.013(3) 
O5 0.047(4) 0.037(4) 0.048(4) 0.006(3) 0.019(3) 0.018(3) 
O6 0.055(4) 0.021(3) 0.056(4) 0.016(3) 0.028(4) 0.013(3) 
C1 0.041(5) 0.012(4) 0.043(5) 0.001(4) 0.017(4) 0.009(4) 
C2 0.042(6) 0.019(4) 0.036(5) -0.003(4) 0.014(4) 0.005(4) 
C3 0.040(5) 0.015(4) 0.037(5) 0.002(4) 0.018(4) -0.005(4) 
C4 0.030(5) 0.014(4) 0.028(4) 0.003(3) 0.009(4) 0.004(3) 
C5 0.020(4) 0.022(4) 0.049(6) 0.003(4) 0.019(4) 0.001(3) 
C6 0.040(5) 0.014(4) 0.032(5) -0.003(4) 0.013(4) 0.000(4) 
C7 0.048(6) 0.014(4) 0.051(6) 0.000(4) 0.007(5) 0.011(4) 
C8 0.057(6) 0.016(4) 0.036(5) -0.017(4) 0.023(5) -0.005(4) 
C9 0.040(5) 0.022(5) 0.028(5) -0.003(4) 0.008(4) 0.005(4) 
C10 0.041(5) 0.023(5) 0.025(4) -0.010(4) 0.009(4) -0.001(4) 
C11 0.054(6) 0.016(4) 0.025(4) 0.002(3) 0.016(4) 0.009(4) 
C12 0.073(8) 0.039(6) 0.030(5) -0.002(4) 0.029(5) 0.004(5) 
C13 0.073(8) 0.024(5) 0.042(6) 0.007(4) 0.034(6) 0.012(5) 
C14 0.034(5) 0.033(5) 0.031(5) 0.005(4) 0.011(4) 0.000(4) 
C15 0.043(6) 0.018(4) 0.030(5) 0.007(4) 0.009(4) -0.007(4) 
C16 0.035(5) 0.015(4) 0.032(5) 0.003(4) 0.011(4) 0.003(4) 
C17 0.042(6) 0.016(4) 0.054(6) -0.003(4) 0.023(5) 0.004(4) 
C18 0.052(6) 0.018(4) 0.038(5) 0.006(4) 0.025(5) 0.005(4) 
C19 0.032(5) 0.019(4) 0.030(5) 0.004(4) 0.013(4) 0.007(4) 
C20 0.033(5) 0.014(4) 0.042(5) 0.001(4) 0.016(4) 0.000(3) 
C21 0.029(5) 0.014(4) 0.031(5) -0.004(3) 0.014(4) 0.004(3) 
C22 0.039(5) 0.017(4) 0.029(5) 0.001(4) 0.006(4) -0.002(4) 
C23 0.036(5) 0.019(4) 0.040(5) 0.003(4) 0.014(4) -0.011(4) 
C24 0.038(5) 0.017(4) 0.029(5) 0.001(4) 0.012(4) -0.002(4) 
C25 0.038(5) 0.011(4) 0.033(5) -0.001(3) 0.005(4) -0.001(4) 
C26 0.036(5) 0.015(4) 0.035(5) -0.005(4) 0.013(4) -0.003(4) 
C27 0.045(6) 0.018(4) 0.029(5) -0.003(4) 0.018(4) 0.000(4) 
C28 0.038(6) 0.034(6) 0.053(6) -0.013(5) 0.007(5) 0.000(4) 
C29 0.046(7) 0.048(7) 0.070(8) -0.013(6) 0.038(6) 0.006(5) 
C30 0.072(8) 0.036(6) 0.057(7) -0.021(5) 0.042(7) -0.009(5) 
C31 0.064(9) 0.101(12) 0.071(9) -0.051(9) 0.021(7) -0.005(8) 
C32 0.045(7) 0.087(10) 0.062(8) -0.038(7) 0.026(6) 0.005(6) 
C33 0.037(5) 0.018(4) 0.033(5) 0.008(4) 0.011(4) 0.000(4) 
C34 0.060(7) 0.024(5) 0.036(5) 0.010(4) 0.018(5) 0.005(5) 
C35 0.062(7) 0.028(5) 0.043(6) 0.016(4) 0.027(5) 0.010(5) 
C36 0.063(8) 0.044(7) 0.062(7) 0.036(6) 0.029(6) 0.006(6) 
C37 0.070(9) 0.059(8) 0.058(7) 0.015(6) 0.002(6) -0.038(7) 
C38 0.065(8) 0.048(7) 0.054(7) 0.016(6) 0.004(6) -0.022(6) 
C39 0.033(5) 0.014(4) 0.045(5) 0.003(4) 0.017(4) 0.004(4) 
C40 0.041(6) 0.035(5) 0.038(5) -0.008(4) 0.005(4) 0.013(4) 
C42 0.047(6) 0.034(6) 0.058(7) -0.003(5) 0.023(6) 0.016(5) 
C43 0.047(6) 0.023(5) 0.040(5) -0.003(4) 0.022(5) 0.003(4) 
C44 0.041(7) 0.058(8) 0.099(10) -0.054(8) -0.006(7) 0.015(6) 
C45 0.028(6) 0.074(8) 0.069(8) -0.037(7) 0.010(5) 0.007(5) 
C51 0.029(5) 0.024(5) 0.035(5) -0.001(4) 0.013(4) 0.006(4) 
C52 0.041(6) 0.027(5) 0.035(5) 0.001(4) 0.022(4) 0.007(4) 
C53 0.031(5) 0.032(5) 0.034(5) 0.004(4) 0.015(4) 0.001(4) 
C54 0.016(4) 0.025(5) 0.038(5) 0.011(4) 0.013(4) 0.004(3) 
C55 0.029(5) 0.018(4) 0.036(5) 0.002(4) 0.014(4) 0.000(3) 
C56 0.023(5) 0.021(4) 0.038(5) 0.002(4) 0.010(4) 0.001(3) 
C57 0.046(6) 0.019(4) 0.052(6) 0.001(4) 0.027(5) -0.002(4) 
C58 0.042(6) 0.025(5) 0.035(5) 0.013(4) 0.011(4) 0.003(4) 
C59 0.029(5) 0.015(4) 0.037(5) -0.003(4) 0.011(4) 0.001(3) 
C60 0.034(5) 0.020(4) 0.030(5) -0.002(4) 0.009(4) 0.005(4) 
C61 0.028(5) 0.022(4) 0.030(5) 0.001(4) 0.008(4) 0.004(4) 
C62 0.044(6) 0.024(5) 0.034(5) 0.002(4) 0.014(4) 0.008(4) 
C63 0.039(5) 0.023(5) 0.035(5) 0.010(4) 0.023(4) 0.003(4) 
C64 0.028(5) 0.021(4) 0.043(5) 0.010(4) 0.015(4) 0.011(4) 
C65 0.025(5) 0.023(5) 0.037(5) 0.004(4) 0.008(4) 0.004(4) 
C66 0.032(5) 0.011(4) 0.033(5) 0.004(3) 0.013(4) 0.007(3) 
C67 0.043(6) 0.011(4) 0.053(6) 0.000(4) 0.017(5) -0.004(4) 
C68 0.055(6) 0.008(4) 0.040(5) -0.003(4) 0.007(5) 0.016(4) 
C69 0.035(5) 0.023(5) 0.038(5) -0.003(4) 0.011(4) 0.009(4) 
C70 0.025(5) 0.023(4) 0.034(5) -0.005(4) 0.005(4) 0.003(4) 
C71 0.028(5) 0.024(5) 0.036(5) -0.004(4) 0.014(4) -0.005(4) 
C72 0.032(5) 0.038(6) 0.046(6) 0.019(5) 0.011(4) 0.016(4) 
C73 0.031(5) 0.032(5) 0.045(6) 0.010(4) 0.008(4) -0.004(4) 
C74 0.051(6) 0.021(5) 0.033(5) 0.004(4) 0.022(5) 0.000(4) 
C75 0.038(6) 0.039(6) 0.033(5) 0.016(4) 0.006(4) -0.003(4) 
C76 0.032(5) 0.035(5) 0.032(5) 0.009(4) -0.004(4) -0.003(4) 
C77 0.034(5) 0.021(4) 0.040(5) -0.002(4) 0.019(4) 0.003(4) 
C78 0.043(6) 0.023(5) 0.043(5) 0.002(4) 0.019(5) 0.011(4) 
C79 0.043(6) 0.044(6) 0.056(7) 0.007(5) 0.017(5) 0.021(5) 
C80 0.068(8) 0.023(5) 0.061(7) 0.004(5) 0.044(6) 0.017(5) 
C81 0.064(7) 0.031(5) 0.040(6) -0.007(5) 0.017(5) 0.007(5) 
C82 0.059(7) 0.033(5) 0.043(6) -0.005(5) 0.028(5) 0.004(5) 
C83 0.036(5) 0.019(4) 0.033(5) 0.007(4) 0.015(4) 0.005(4) 
C84 0.044(6) 0.044(6) 0.049(6) 0.010(5) 0.018(5) 0.002(5) 
C85 0.045(6) 0.051(7) 0.043(6) 0.016(5) 0.020(5) -0.004(5) 
C86 0.061(7) 0.030(5) 0.035(5) 0.003(4) 0.024(5) -0.007(5) 
C87 0.069(8) 0.031(6) 0.041(6) 0.013(5) 0.008(6) -0.002(5) 
C88 0.060(7) 0.041(6) 0.042(6) 0.011(5) 0.012(5) -0.005(5) 
C89 0.032(5) 0.025(5) 0.040(5) 0.003(4) 0.011(4) 0.007(4) 
C90 0.049(7) 0.074(9) 0.089(9) -0.048(8) -0.014(7) 0.031(7) 
C91 0.062(8) 0.085(10) 0.105(11) -0.050(9) -0.011(8) 0.045(8) 
C92 0.043(6) 0.029(5) 0.051(6) -0.011(5) 0.018(5) 0.011(4) 
C93 0.089(10) 0.088(10) 0.106(11) -0.067(9) -0.017(9) 0.049(9) 
C94 0.086(10) 0.145(14) 0.090(10) -0.061(10) -0.026(9) 0.085(10) 

_geom_special_details 
; 
?
; 

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 N3 2.302(8) . y 
Bi1 N4 2.325(7) . y 
Bi1 N1 2.368(7) . y 
Bi1 N2 2.393(7) . y 
Bi1 O2 2.692(7) . y 
Bi1 O1 2.725(7) . y 
Bi1 O6 2.858(6) . y 
Bi1 O4 2.981(7) . y 
Bi2 N7 2.299(8) . y 
Bi2 N8 2.303(7) . y 
Bi2 N6 2.344(7) . y 
Bi2 N5 2.367(8) . y 
Bi2 O5 2.754(7) . y 
Bi2 O4 2.907(7) . y 
Cl1 C24 1.746(9) . ? 
Cl2 C30 1.753(10) . ? 
Cl3 C36 1.759(10) . ? 
Cl4 C43 1.762(9) . ? 
Cl5 C74 1.750(9) . ? 
Cl6 C80 1.763(9) . ? 
Cl7 C86 1.761(10) . ? 
Cl8 C92 1.747(9) . ? 
N1 C4 1.378(11) . ? 
N1 C1 1.395(10) . ? 
N2 C9 1.374(11) . ? 
N2 C6 1.388(11) . ? 
N3 C11 1.391(11) . ? 
N3 C14 1.397(11) . ? 
N4 C16 1.372(11) . ? 
N4 C19 1.385(10) . ? 
N5 C51 1.367(10) . ? 
N5 C54 1.376(11) . ? 
N6 C56 1.367(11) . ? 
N6 C59 1.383(10) . ? 
N7 C64 1.369(11) . ? 
N7 C61 1.397(10) . ? 
N8 C66 1.375(11) . ? 
N8 C69 1.413(10) . ? 
N9 O3 1.237(11) . y 
N9 O2 1.271(12) . y 
N9 O1 1.285(11) . y 
N10 O6 1.233(10) . y 
N10 O4 1.258(10) . y 
N10 O5 1.277(9) . y 
C1 C20 1.399(12) . ? 
C1 C2 1.425(13) . ? 
C2 C3 1.361(12) . ? 
C3 C4 1.429(12) . ? 
C4 C5 1.435(11) . ? 
C5 C6 1.394(12) . ? 
C5 C21 1.497(12) . ? 
C6 C7 1.449(11) . ? 
C7 C8 1.320(14) . ? 
C8 C9 1.483(12) . ? 
C9 C10 1.404(12) . ? 
C10 C11 1.398(12) . ? 
C10 C27 1.509(11) . ? 
C11 C12 1.433(12) . ? 
C12 C13 1.344(14) . ? 
C13 C14 1.451(13) . ? 
C14 C15 1.361(13) . ? 
C15 C16 1.411(12) . ? 
C15 C33 1.522(11) . ? 
C16 C17 1.435(11) . ? 
C17 C18 1.361(13) . ? 
C18 C19 1.434(12) . ? 
C19 C20 1.403(12) . ? 
C20 C39 1.501(12) . ? 
C21 C26 1.361(12) . ? 
C21 C22 1.409(12) . ? 
C22 C23 1.407(12) . ? 
C23 C24 1.368(13) . ? 
C24 C25 1.388(13) . ? 
C25 C26 1.417(12) . ? 
C27 C28 1.378(13) . ? 
C27 C32 1.382(15) . ? 
C28 C29 1.416(14) . ? 
C29 C30 1.353(17) . ? 
C30 C31 1.339(18) . ? 
C31 C32 1.398(15) . ? 
C33 C34 1.367(13) . ? 
C33 C38 1.405(14) . ? 
C34 C35 1.381(13) . ? 
C35 C36 1.353(17) . ? 
C36 C37 1.397(17) . ? 
C37 C38 1.396(15) . ? 
C39 C45 1.368(14) . ? 
C39 C40 1.373(13) . ? 
C40 C42 1.374(13) . ? 
C42 C43 1.365(15) . ? 
C43 C44 1.366(15) . ? 
C44 C45 1.379(14) . ? 
C51 C70 1.432(12) . ? 
C51 C52 1.440(12) . ? 
C52 C53 1.390(13) . ? 
C53 C54 1.444(12) . ? 
C54 C55 1.413(11) . ? 
C55 C56 1.388(12) . ? 
C55 C71 1.529(12) . ? 
C56 C57 1.454(12) . ? 
C57 C58 1.344(13) . ? 
C58 C59 1.449(12) . ? 
C59 C60 1.396(12) . ? 
C60 C61 1.403(12) . ? 
C60 C77 1.512(11) . ? 
C61 C62 1.425(13) . ? 
C62 C63 1.364(12) . ? 
C63 C64 1.436(12) . ? 
C64 C65 1.392(12) . ? 
C65 C66 1.437(11) . ? 
C65 C83 1.518(12) . ? 
C66 C67 1.441(11) . ? 
C67 C68 1.302(13) . ? 
C68 C69 1.435(13) . ? 
C69 C70 1.389(13) . ? 
C70 C89 1.502(12) . ? 
C71 C76 1.350(13) . ? 
C71 C72 1.422(13) . ? 
C72 C73 1.399(13) . ? 
C73 C74 1.364(13) . ? 
C74 C75 1.362(14) . ? 
C75 C76 1.410(13) . ? 
C77 C78 1.372(14) . ? 
C77 C82 1.394(14) . ? 
C78 C79 1.405(13) . ? 
C79 C80 1.359(16) . ? 
C80 C81 1.385(16) . ? 
C81 C82 1.382(14) . ? 
C83 C88 1.374(14) . ? 
C83 C84 1.383(14) . ? 
C84 C85 1.412(14) . ? 
C85 C86 1.360(15) . ? 
C86 C87 1.377(16) . ? 
C87 C88 1.427(15) . ? 
C89 C90 1.307(15) . ? 
C89 C94 1.356(17) . ? 
C90 C91 1.368(15) . ? 
C91 C92 1.353(17) . ? 
C92 C93 1.402(17) . ? 
C93 C94 1.404(17) . ? 
Cl9 C96 1.711(18) . ? 
Cl10 C96 1.682(19) . ? 
Cl11 C97 1.84(2) . ? 
Cl12 C97 1.69(2) . ? 

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 
N3 Bi1 N4 76.8(2) . . ? 
N3 Bi1 N1 125.1(3) . . ? 
N4 Bi1 N1 77.9(2) . . ? 
N3 Bi1 N2 76.5(2) . . ? 
N4 Bi1 N2 119.4(3) . . ? 
N1 Bi1 N2 75.1(2) . . ? 
N3 Bi1 O2 89.1(3) . . ? 
N4 Bi1 O2 79.4(2) . . ? 
N1 Bi1 O2 132.1(2) . . ? 
N2 Bi1 O2 151.9(2) . . ? 
N3 Bi1 O1 133.4(2) . . ? 
N4 Bi1 O1 77.8(2) . . ? 
N1 Bi1 O1 86.0(2) . . ? 
N2 Bi1 O1 149.9(2) . . ? 
O2 Bi1 O1 48.1(2) . . ? 
N3 Bi1 O6 75.1(2) . . ? 
N4 Bi1 O6 141.1(2) . . ? 
N1 Bi1 O6 140.9(2) . . ? 
N2 Bi1 O6 79.1(2) . . ? 
O2 Bi1 O6 73.8(2) . . ? 
O1 Bi1 O6 103.2(2) . . ? 
N3 Bi1 O4 111.8(2) . . ? 
N4 Bi1 O4 170.8(2) . . ? 
N1 Bi1 O4 98.6(2) . . ? 
N2 Bi1 O4 67.1(2) . . ? 
O2 Bi1 O4 97.2(2) . . ? 
O1 Bi1 O4 93.6(2) . . ? 
O6 Bi1 O4 43.58(18) . . ? 
N7 Bi2 N8 77.8(2) . . ? 
N7 Bi2 N6 77.9(2) . . ? 
N8 Bi2 N6 122.7(3) . . ? 
N7 Bi2 N5 125.6(3) . . ? 
N8 Bi2 N5 77.1(2) . . ? 
N6 Bi2 N5 76.6(2) . . ? 
N7 Bi2 O5 74.6(2) . . ? 
N8 Bi2 O5 82.6(2) . . ? 
N6 Bi2 O5 137.1(2) . . ? 
N5 Bi2 O5 146.3(2) . . ? 
N7 Bi2 O4 111.6(2) . . ? 
N8 Bi2 O4 67.5(2) . . ? 
N6 Bi2 O4 168.2(2) . . ? 
N5 Bi2 O4 101.9(2) . . ? 
O5 Bi2 O4 44.93(18) . . ? 
C4 N1 C1 106.7(7) . . ? 
C4 N1 Bi1 124.5(5) . . ? 
C1 N1 Bi1 124.4(6) . . ? 
C9 N2 C6 106.2(7) . . ? 
C9 N2 Bi1 122.6(6) . . ? 
C6 N2 Bi1 121.7(5) . . ? 
C11 N3 C14 106.5(7) . . ? 
C11 N3 Bi1 124.8(5) . . ? 
C14 N3 Bi1 121.9(6) . . ? 
C16 N4 C19 108.0(7) . . ? 
C16 N4 Bi1 123.2(5) . . ? 
C19 N4 Bi1 125.3(5) . . ? 
C51 N5 C54 106.4(7) . . ? 
C51 N5 Bi2 126.3(6) . . ? 
C54 N5 Bi2 125.0(5) . . ? 
C56 N6 C59 107.1(7) . . ? 
C56 N6 Bi2 124.0(5) . . ? 
C59 N6 Bi2 123.8(6) . . ? 
C64 N7 C61 107.3(7) . . ? 
C64 N7 Bi2 123.7(5) . . ? 
C61 N7 Bi2 123.6(6) . . ? 
C66 N8 C69 105.9(7) . . ? 
C66 N8 Bi2 123.4(5) . . ? 
C69 N8 Bi2 125.1(6) . . ? 
O3 N9 O2 121.5(10) . . ? 
O3 N9 O1 119.2(10) . . ? 
O2 N9 O1 119.3(8) . . ? 
O6 N10 O4 121.2(7) . . ? 
O6 N10 O5 121.2(8) . . ? 
O4 N10 O5 117.5(8) . . ? 
N9 O1 Bi1 94.6(5) . . ? 
N9 O2 Bi1 96.5(5) . . ? 
N10 O4 Bi2 94.3(5) . . ? 
N10 O4 Bi1 94.0(5) . . ? 
Bi2 O4 Bi1 169.3(3) . . ? 
N10 O5 Bi2 101.2(5) . . ? 
N10 O6 Bi1 100.7(5) . . ? 
N1 C1 C20 124.8(8) . . ? 
N1 C1 C2 108.7(7) . . ? 
C20 C1 C2 126.2(8) . . ? 
C3 C2 C1 107.8(8) . . ? 
C2 C3 C4 107.4(8) . . ? 
N1 C4 C3 109.3(7) . . ? 
N1 C4 C5 124.1(7) . . ? 
C3 C4 C5 126.3(8) . . ? 
C6 C5 C4 125.3(8) . . ? 
C6 C5 C21 118.4(7) . . ? 
C4 C5 C21 116.1(7) . . ? 
N2 C6 C5 126.5(7) . . ? 
N2 C6 C7 109.6(8) . . ? 
C5 C6 C7 123.9(8) . . ? 
C8 C7 C6 108.1(9) . . ? 
C7 C8 C9 107.2(7) . . ? 
N2 C9 C10 125.4(8) . . ? 
N2 C9 C8 108.9(7) . . ? 
C10 C9 C8 125.7(8) . . ? 
C11 C10 C9 126.6(8) . . ? 
C11 C10 C27 117.2(8) . . ? 
C9 C10 C27 116.1(8) . . ? 
N3 C11 C10 124.7(8) . . ? 
N3 C11 C12 109.4(8) . . ? 
C10 C11 C12 125.8(8) . . ? 
C13 C12 C11 107.7(8) . . ? 
C12 C13 C14 108.2(9) . . ? 
C15 C14 N3 125.5(8) . . ? 
C15 C14 C13 126.2(9) . . ? 
N3 C14 C13 108.1(8) . . ? 
C14 C15 C16 124.7(8) . . ? 
C14 C15 C33 119.0(8) . . ? 
C16 C15 C33 116.0(8) . . ? 
N4 C16 C15 126.5(7) . . ? 
N4 C16 C17 108.5(7) . . ? 
C15 C16 C17 125.0(8) . . ? 
C18 C17 C16 107.7(8) . . ? 
C17 C18 C19 107.6(8) . . ? 
N4 C19 C20 126.9(8) . . ? 
N4 C19 C18 108.2(7) . . ? 
C20 C19 C18 124.9(8) . . ? 
C1 C20 C19 126.5(8) . . ? 
C1 C20 C39 116.5(8) . . ? 
C19 C20 C39 116.8(7) . . ? 
C26 C21 C22 119.1(8) . . ? 
C26 C21 C5 122.5(8) . . ? 
C22 C21 C5 118.3(8) . . ? 
C23 C22 C21 120.1(8) . . ? 
C24 C23 C22 119.2(9) . . ? 
C23 C24 C25 122.0(8) . . ? 
C23 C24 Cl1 119.6(7) . . ? 
C25 C24 Cl1 118.4(7) . . ? 
C24 C25 C26 117.9(8) . . ? 
C21 C26 C25 121.6(8) . . ? 
C28 C27 C32 118.9(8) . . ? 
C28 C27 C10 119.8(9) . . ? 
C32 C27 C10 121.3(8) . . ? 
C27 C28 C29 120.1(10) . . ? 
C30 C29 C28 118.2(10) . . ? 
C31 C30 C29 122.9(10) . . ? 
C31 C30 Cl2 118.6(10) . . ? 
C29 C30 Cl2 118.4(9) . . ? 
C30 C31 C32 119.1(13) . . ? 
C27 C32 C31 120.4(11) . . ? 
C34 C33 C38 117.5(9) . . ? 
C34 C33 C15 122.5(9) . . ? 
C38 C33 C15 120.0(9) . . ? 
C33 C34 C35 123.6(11) . . ? 
C36 C35 C34 117.4(10) . . ? 
C35 C36 C37 123.1(10) . . ? 
C35 C36 Cl3 119.0(9) . . ? 
C37 C36 Cl3 117.7(10) . . ? 
C36 C37 C38 117.4(11) . . ? 
C37 C38 C33 120.9(11) . . ? 
C45 C39 C40 117.5(9) . . ? 
C45 C39 C20 119.7(8) . . ? 
C40 C39 C20 122.8(9) . . ? 
C42 C40 C39 122.7(10) . . ? 
C43 C42 C40 117.7(10) . . ? 
C42 C43 C44 121.6(9) . . ? 
C42 C43 Cl4 119.2(8) . . ? 
C44 C43 Cl4 119.2(8) . . ? 
C43 C44 C45 118.9(11) . . ? 
C39 C45 C44 121.4(10) . . ? 
N5 C51 C70 125.6(8) . . ? 
N5 C51 C52 111.3(8) . . ? 
C70 C51 C52 123.1(8) . . ? 
C53 C52 C51 105.3(8) . . ? 
C52 C53 C54 107.1(8) . . ? 
N5 C54 C55 125.2(7) . . ? 
N5 C54 C53 109.8(7) . . ? 
C55 C54 C53 124.9(8) . . ? 
C56 C55 C54 125.5(8) . . ? 
C56 C55 C71 118.3(7) . . ? 
C54 C55 C71 115.7(7) . . ? 
N6 C56 C55 126.6(8) . . ? 
N6 C56 C57 109.4(7) . . ? 
C55 C56 C57 123.9(8) . . ? 
C58 C57 C56 107.0(8) . . ? 
C57 C58 C59 107.7(8) . . ? 
N6 C59 C60 126.8(8) . . ? 
N6 C59 C58 108.7(7) . . ? 
C60 C59 C58 124.5(8) . . ? 
C59 C60 C61 124.9(8) . . ? 
C59 C60 C77 118.3(8) . . ? 
C61 C60 C77 116.7(8) . . ? 
N7 C61 C60 126.4(8) . . ? 
N7 C61 C62 108.3(8) . . ? 
C60 C61 C62 125.1(8) . . ? 
C63 C62 C61 108.0(8) . . ? 
C62 C63 C64 107.2(8) . . ? 
N7 C64 C65 126.1(8) . . ? 
N7 C64 C63 109.1(7) . . ? 
C65 C64 C63 124.8(8) . . ? 
C64 C65 C66 124.5(8) . . ? 
C64 C65 C83 119.8(8) . . ? 
C66 C65 C83 115.6(7) . . ? 
N8 C66 C65 125.5(7) . . ? 
N8 C66 C67 109.5(7) . . ? 
C65 C66 C67 124.8(8) . . ? 
C68 C67 C66 107.5(8) . . ? 
C67 C68 C69 110.0(7) . . ? 
C70 C69 N8 126.3(8) . . ? 
C70 C69 C68 126.4(8) . . ? 
N8 C69 C68 107.1(8) . . ? 
C69 C70 C51 124.6(8) . . ? 
C69 C70 C89 118.0(8) . . ? 
C51 C70 C89 117.1(8) . . ? 
C76 C71 C72 119.9(9) . . ? 
C76 C71 C55 120.6(8) . . ? 
C72 C71 C55 119.5(8) . . ? 
C73 C72 C71 119.7(9) . . ? 
C74 C73 C72 118.4(9) . . ? 
C75 C74 C73 122.6(9) . . ? 
C75 C74 Cl5 117.8(7) . . ? 
C73 C74 Cl5 119.5(8) . . ? 
C74 C75 C76 119.3(9) . . ? 
C71 C76 C75 120.1(9) . . ? 
C78 C77 C82 120.4(8) . . ? 
C78 C77 C60 119.1(8) . . ? 
C82 C77 C60 120.5(9) . . ? 
C77 C78 C79 120.4(9) . . ? 
C80 C79 C78 118.2(10) . . ? 
C79 C80 C81 122.5(9) . . ? 
C79 C80 Cl6 118.4(9) . . ? 
C81 C80 Cl6 119.1(8) . . ? 
C82 C81 C80 119.2(10) . . ? 
C81 C82 C77 119.4(11) . . ? 
C88 C83 C84 121.5(9) . . ? 
C88 C83 C65 119.7(9) . . ? 
C84 C83 C65 118.8(8) . . ? 
C83 C84 C85 120.4(10) . . ? 
C86 C85 C84 117.2(10) . . ? 
C85 C86 C87 123.7(10) . . ? 
C85 C86 Cl7 118.0(9) . . ? 
C87 C86 Cl7 118.3(8) . . ? 
C86 C87 C88 118.6(10) . . ? 
C83 C88 C87 118.2(11) . . ? 
C90 C89 C94 116.7(10) . . ? 
C90 C89 C70 122.7(9) . . ? 
C94 C89 C70 120.6(9) . . ? 
C89 C90 C91 124.0(12) . . ? 
C92 C91 C90 119.2(11) . . ? 
C91 C92 C93 120.4(10) . . ? 
C91 C92 Cl8 121.2(8) . . ? 
C93 C92 Cl8 118.3(9) . . ? 
C94 C93 C92 115.0(12) . . ? 
C89 C94 C93 124.3(12) . . ? 
Cl10 C96 Cl9 114.9(11) . . ? 
Cl12 C97 Cl11 107.4(12) . . ? 

_diffrn_measured_fraction_theta_max    0.978 
_diffrn_reflns_theta_full              25.70 
_diffrn_measured_fraction_theta_full   0.978 
_refine_diff_density_max    3.683 
_refine_diff_density_min   -2.496 
_refine_diff_density_rms    0.196 

#===END


data_mchpjb3s 

_database_code_CSD	195729


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
Chloro(tetra-p-chlorophenylphorphyrin)bismuth(III) 
Bis(dichloromethane solvate) 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C44 H24 Bi Cl5 N4, 2(C H2 Cl2)'
_chemical_formula_sum             'C46 H28 Bi Cl9 N4' 
_chemical_formula_weight          1164.75 

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' 
'Cl'  'Cl'   0.1484   0.1585 
'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                    13.6069(3) 
_cell_length_b                    14.7244(4) 
_cell_length_c                    15.3454(3) 
_cell_angle_alpha                 107.4020(10) 
_cell_angle_beta                  95.4200(10) 
_cell_angle_gamma                 111.6610(10) 
_cell_volume                      2652.87(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     8192 
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       25

_exptl_crystal_description        Prism 
_exptl_crystal_colour             Black 
_exptl_crystal_size_max           0.44 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.458 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1136 
_exptl_absorpt_coefficient_mu     3.809 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_process_details    'Blessing, 1995'
_exptl_absorpt_correction_T_min   0.2850 
_exptl_absorpt_correction_T_max   0.6578 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART' 
_diffrn_measurement_method        'Area detector \w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         '< 2'
_diffrn_reflns_number             23176
_diffrn_reflns_av_R_equivalents   0.0251 
_diffrn_reflns_av_sigmaI/netI     0.0322 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.43 
_diffrn_reflns_theta_max          25.14 
_reflns_number_total              9384 
_reflns_number_gt                 8648 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement        'Siemens SMART' 
_computing_data_reduction         'Siemens SAINT  (Siemens, 1995)' 
_computing_structure_solution     'SHELXS Sheldrick, (1990)' 
_computing_structure_refinement   'SHELXL-97 Sheldrick, (1997)' 
_computing_molecular_graphics     'Siemens SHELXTL (Siemens, 1994)' 
_computing_publication_material   'SHELXL-97' 

_refine_special_details 
; 
Disordered solvent removed with Platon Squeeze function
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.3985P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9384 
_refine_ls_number_parameters      541 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0279 
_refine_ls_R_factor_gt            0.0252 
_refine_ls_wR_factor_ref          0.0662 
_refine_ls_wR_factor_gt           0.0652 
_refine_ls_goodness_of_fit_ref    1.081 
_refine_ls_restrained_S_all       1.081 
_refine_ls_shift/su_max           0.003 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Bi Bi 0.670967(9) 0.577747(9) 0.567610(8) 0.01974(5) Uani 1 d . . . 
Cl1 Cl 0.53355(7) 0.55360(6) 0.38515(6) 0.02732(18) Uani 1 d . . . 
Cl2 Cl 0.89658(10) 0.02043(8) 0.33270(8) 0.0483(3) Uani 1 d . . . 
Cl3 Cl 0.60321(14) 0.40601(12) 1.11520(9) 0.0768(4) Uani 1 d . . . 
Cl4 Cl 0.71450(13) 1.25933(9) 0.91309(9) 0.0648(4) Uani 1 d . . . 
Cl5 Cl 0.89889(10) 0.82903(10) 0.08566(8) 0.0603(3) Uani 1 d . . . 
N1 N 0.7496(2) 0.4924(2) 0.63758(19) 0.0248(6) Uani 1 d . . . 
N2 N 0.7242(2) 0.6847(2) 0.72643(18) 0.0230(6) Uani 1 d . . . 
N3 N 0.7705(2) 0.7465(2) 0.56748(19) 0.0239(6) Uani 1 d . . . 
N4 N 0.7964(2) 0.5536(2) 0.47810(19) 0.0230(6) Uani 1 d . . . 
C1 C 0.8053(3) 0.3978(3) 0.5027(2) 0.0250(7) Uani 1 d . . . 
C2 C 0.7797(3) 0.4142(3) 0.5909(2) 0.0276(8) Uani 1 d . . . 
C3 C 0.7844(3) 0.3553(3) 0.6496(3) 0.0350(9) Uani 1 d . . . 
H3A H 0.8035 0.2989 0.6351 0.042 Uiso 1 calc R . . 
C4 C 0.7563(3) 0.3960(3) 0.7292(3) 0.0345(9) Uani 1 d . . . 
H4A H 0.7520 0.3727 0.7793 0.041 Uiso 1 calc R . . 
C5 C 0.7344(3) 0.4814(3) 0.7220(2) 0.0274(7) Uani 1 d . . . 
C6 C 0.7069(3) 0.5479(3) 0.7932(2) 0.0253(7) Uani 1 d . . . 
C7 C 0.7058(3) 0.6429(3) 0.7954(2) 0.0248(7) Uani 1 d . . . 
C8 C 0.6918(3) 0.7158(3) 0.8740(2) 0.0265(7) Uani 1 d . . . 
H8A H 0.6777 0.7060 0.9295 0.032 Uiso 1 calc R . . 
C9 C 0.7029(3) 0.8010(3) 0.8527(2) 0.0260(7) Uani 1 d . . . 
H9A H 0.6979 0.8607 0.8910 0.031 Uiso 1 calc R . . 
C10 C 0.7238(3) 0.7834(3) 0.7602(2) 0.0231(7) Uani 1 d . . . 
C11 C 0.7417(3) 0.8538(3) 0.7127(2) 0.0230(7) Uani 1 d . . . 
C12 C 0.7674(3) 0.8369(3) 0.6247(2) 0.0245(7) Uani 1 d . . . 
C13 C 0.7980(3) 0.9132(3) 0.5802(3) 0.0307(8) Uani 1 d . . . 
H13A H 0.8029 0.9811 0.6043 0.037 Uiso 1 calc R . . 
C14 C 0.8184(3) 0.8691(3) 0.4974(3) 0.0309(8) Uani 1 d . . . 
H14A H 0.8398 0.9008 0.4541 0.037 Uiso 1 calc R . . 
C15 C 0.8008(3) 0.7640(3) 0.4886(2) 0.0245(7) Uani 1 d . . . 
C16 C 0.8178(3) 0.6933(3) 0.4138(2) 0.0234(7) Uani 1 d . . . 
C17 C 0.8194(3) 0.5984(3) 0.4109(2) 0.0247(7) Uani 1 d . . . 
C18 C 0.8502(3) 0.5323(3) 0.3388(2) 0.0270(7) Uani 1 d . . . 
H18A H 0.8688 0.5438 0.2850 0.032 Uiso 1 calc R . . 
C19 C 0.8472(3) 0.4512(3) 0.3637(2) 0.0286(8) Uani 1 d . . . 
H19A H 0.8635 0.3968 0.3300 0.034 Uiso 1 calc R . . 
C20 C 0.8144(3) 0.4633(2) 0.4511(2) 0.0223(7) Uani 1 d . . . 
C31 C 0.8282(3) 0.3031(3) 0.4619(2) 0.0246(7) Uani 1 d . . . 
C32 C 0.7476(3) 0.2029(3) 0.4387(3) 0.0350(9) Uani 1 d . . . 
H32A H 0.6793 0.1942 0.4497 0.042 Uiso 1 calc R . . 
C33 C 0.7678(3) 0.1152(3) 0.3990(3) 0.0371(9) Uani 1 d . . . 
H33A H 0.7133 0.0482 0.3830 0.045 Uiso 1 calc R . . 
C34 C 0.8704(3) 0.1291(3) 0.3838(3) 0.0332(8) Uani 1 d . . . 
C35 C 0.9518(3) 0.2281(3) 0.4070(3) 0.0327(8) Uani 1 d . . . 
H35A H 1.0205 0.2368 0.3969 0.039 Uiso 1 calc R . . 
C36 C 0.9297(3) 0.3147(3) 0.4458(3) 0.0300(8) Uani 1 d . . . 
H36A H 0.9842 0.3817 0.4611 0.036 Uiso 1 calc R . . 
C41 C 0.6809(3) 0.5143(3) 0.8749(2) 0.0278(8) Uani 1 d . . . 
C42 C 0.5777(4) 0.4503(4) 0.8719(3) 0.0518(12) Uani 1 d . . . 
H42A H 0.5226 0.4285 0.8195 0.062 Uiso 1 calc R . . 
C43 C 0.5535(5) 0.4172(5) 0.9461(4) 0.0683(16) Uani 1 d . . . 
H43A H 0.4825 0.3739 0.9435 0.082 Uiso 1 calc R . . 
C44 C 0.6325(4) 0.4477(3) 1.0216(3) 0.0415(10) Uani 1 d . . . 
C45 C 0.7363(4) 0.5120(4) 1.0278(3) 0.0516(12) Uani 1 d . . . 
H45A H 0.7902 0.5340 1.0811 0.062 Uiso 1 calc R . . 
C46 C 0.7607(4) 0.5445(4) 0.9534(3) 0.0507(12) Uani 1 d . . . 
H46A H 0.8321 0.5874 0.9565 0.061 Uiso 1 calc R . . 
C51 C 0.7374(3) 0.9562(3) 0.7618(2) 0.0256(7) Uani 1 d . . . 
C52 C 0.8118(3) 1.0285(3) 0.8444(3) 0.0317(8) Uani 1 d . . . 
H52A H 0.8666 1.0136 0.8691 0.038 Uiso 1 calc R . . 
C53 C 0.8065(3) 1.1220(3) 0.8907(3) 0.0377(9) Uani 1 d . . . 
H53A H 0.8570 1.1698 0.9462 0.045 Uiso 1 calc R . . 
C54 C 0.7251(4) 1.1436(3) 0.8536(3) 0.0411(10) Uani 1 d . . . 
C55 C 0.6501(4) 1.0741(3) 0.7707(3) 0.0442(10) Uani 1 d . . . 
H55A H 0.5960 1.0897 0.7459 0.053 Uiso 1 calc R . . 
C56 C 0.6570(3) 0.9807(3) 0.7253(3) 0.0366(9) Uani 1 d . . . 
H56A H 0.6070 0.9336 0.6695 0.044 Uiso 1 calc R . . 
C61 C 0.8405(3) 0.7258(3) 0.3317(2) 0.0245(7) Uani 1 d . . . 
C62 C 0.7548(3) 0.7086(3) 0.2644(3) 0.0386(9) Uani 1 d . . . 
H62A H 0.6840 0.6746 0.2691 0.046 Uiso 1 calc R . . 
C63 C 0.7730(3) 0.7416(4) 0.1897(3) 0.0489(11) Uani 1 d . . . 
H63A H 0.7146 0.7314 0.1454 0.059 Uiso 1 calc R . . 
C64 C 0.8766(3) 0.7889(3) 0.1808(3) 0.0342(9) Uani 1 d . . . 
C65 C 0.9635(3) 0.8059(3) 0.2459(3) 0.0414(10) Uani 1 d . . . 
H65A H 1.0340 0.8384 0.2396 0.050 Uiso 1 calc R . . 
C66 C 0.9451(3) 0.7742(4) 0.3214(3) 0.0422(10) Uani 1 d . . . 
H66A H 1.0039 0.7855 0.3660 0.051 Uiso 1 calc R . . 
Cl6 Cl 0.52823(7) 0.31602(7) 0.40850(6) 0.03287(19) Uani 1 d . . . 
Cl7 Cl 0.58500(12) 0.21927(10) 0.23596(8) 0.0591(3) Uani 1 d . . . 
C71 C 0.5607(3) 0.3254(3) 0.3004(3) 0.0325(8) Uani 1 d . . . 
H71A H 0.5010 0.3283 0.2632 0.039 Uiso 1 calc R . . 
H71B H 0.6247 0.3898 0.3136 0.039 Uiso 1 calc R . . 
Cl8 Cl 0.55739(15) 0.81453(12) 0.28570(11) 0.0783(4) Uani 1 d . . . 
Cl9 Cl 0.51211(13) 0.89004(11) 0.46654(10) 0.0686(4) Uani 1 d . . . 
C72 C 0.5310(4) 0.7880(3) 0.3873(4) 0.0550(12) Uani 1 d . . . 
H72A H 0.4663 0.7233 0.3705 0.066 Uiso 1 calc R . . 
H72B H 0.5914 0.7792 0.4168 0.066 Uiso 1 calc 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 
Bi 0.02325(7) 0.01772(7) 0.01948(7) 0.00766(5) 0.00530(5) 0.00904(5) 
Cl1 0.0298(4) 0.0283(4) 0.0265(4) 0.0143(3) 0.0077(3) 0.0111(4) 
Cl2 0.0790(8) 0.0330(5) 0.0516(6) 0.0177(5) 0.0307(6) 0.0376(5) 
Cl3 0.1145(12) 0.0814(10) 0.0498(7) 0.0478(7) 0.0344(7) 0.0345(9) 
Cl4 0.1216(11) 0.0395(6) 0.0557(7) 0.0168(5) 0.0358(7) 0.0542(7) 
Cl5 0.0558(7) 0.0721(8) 0.0381(6) 0.0362(6) 0.0032(5) 0.0000(6) 
N1 0.0316(16) 0.0242(15) 0.0203(14) 0.0069(11) 0.0066(12) 0.0142(13) 
N2 0.0293(15) 0.0185(14) 0.0202(13) 0.0067(11) 0.0047(12) 0.0095(12) 
N3 0.0276(15) 0.0232(15) 0.0234(14) 0.0090(12) 0.0101(12) 0.0118(12) 
N4 0.0243(14) 0.0202(14) 0.0246(14) 0.0088(11) 0.0052(12) 0.0089(12) 
C1 0.0255(18) 0.0203(17) 0.0237(17) 0.0035(14) 0.0027(14) 0.0080(14) 
C2 0.0339(19) 0.0192(17) 0.0280(18) 0.0051(14) 0.0008(15) 0.0133(15) 
C3 0.047(2) 0.033(2) 0.033(2) 0.0128(16) 0.0079(17) 0.0240(18) 
C4 0.054(2) 0.031(2) 0.0264(18) 0.0146(16) 0.0089(17) 0.0229(18) 
C5 0.036(2) 0.0253(18) 0.0231(17) 0.0104(14) 0.0041(15) 0.0147(16) 
C6 0.0321(19) 0.0228(17) 0.0206(16) 0.0085(14) 0.0017(14) 0.0116(15) 
C7 0.0278(18) 0.0228(17) 0.0225(16) 0.0071(14) 0.0026(14) 0.0107(14) 
C8 0.0338(19) 0.0283(18) 0.0202(16) 0.0105(14) 0.0069(14) 0.0144(15) 
C9 0.0323(19) 0.0208(17) 0.0242(17) 0.0058(14) 0.0064(14) 0.0121(15) 
C10 0.0255(17) 0.0187(16) 0.0232(16) 0.0052(13) 0.0009(13) 0.0103(14) 
C11 0.0237(17) 0.0199(16) 0.0240(16) 0.0066(13) 0.0034(13) 0.0090(14) 
C12 0.0255(17) 0.0195(17) 0.0270(17) 0.0066(14) 0.0058(14) 0.0093(14) 
C13 0.041(2) 0.0221(18) 0.0344(19) 0.0128(15) 0.0113(16) 0.0157(16) 
C14 0.043(2) 0.0258(18) 0.0320(19) 0.0170(15) 0.0177(17) 0.0149(16) 
C15 0.0250(17) 0.0219(17) 0.0276(17) 0.0108(14) 0.0069(14) 0.0091(14) 
C16 0.0228(17) 0.0240(17) 0.0253(17) 0.0104(14) 0.0086(14) 0.0097(14) 
C17 0.0233(17) 0.0223(17) 0.0251(17) 0.0073(14) 0.0064(14) 0.0068(14) 
C18 0.0276(18) 0.0292(19) 0.0244(17) 0.0093(15) 0.0091(14) 0.0117(15) 
C19 0.0331(19) 0.0241(18) 0.0289(18) 0.0060(15) 0.0089(15) 0.0147(15) 
C20 0.0190(16) 0.0186(16) 0.0248(16) 0.0034(13) 0.0020(13) 0.0072(13) 
C31 0.0304(18) 0.0191(17) 0.0239(17) 0.0063(13) 0.0046(14) 0.0114(14) 
C32 0.034(2) 0.0269(19) 0.044(2) 0.0122(17) 0.0159(17) 0.0116(16) 
C33 0.043(2) 0.0173(18) 0.048(2) 0.0083(16) 0.0165(19) 0.0104(16) 
C34 0.055(2) 0.0249(19) 0.0280(18) 0.0093(15) 0.0129(17) 0.0247(18) 
C35 0.033(2) 0.035(2) 0.034(2) 0.0118(16) 0.0085(16) 0.0201(17) 
C36 0.0293(19) 0.0218(18) 0.0341(19) 0.0061(15) 0.0023(15) 0.0097(15) 
C41 0.048(2) 0.0201(17) 0.0218(17) 0.0081(14) 0.0108(16) 0.0197(16) 
C42 0.048(3) 0.063(3) 0.036(2) 0.028(2) 0.003(2) 0.007(2) 
C43 0.060(3) 0.081(4) 0.051(3) 0.039(3) 0.015(3) 0.004(3) 
C44 0.070(3) 0.034(2) 0.031(2) 0.0184(17) 0.020(2) 0.025(2) 
C45 0.073(3) 0.057(3) 0.028(2) 0.022(2) 0.003(2) 0.028(3) 
C46 0.048(3) 0.061(3) 0.037(2) 0.029(2) 0.003(2) 0.008(2) 
C51 0.0339(19) 0.0194(17) 0.0270(17) 0.0114(14) 0.0123(15) 0.0112(15) 
C52 0.038(2) 0.0225(18) 0.034(2) 0.0106(15) 0.0090(17) 0.0122(16) 
C53 0.051(2) 0.027(2) 0.033(2) 0.0082(16) 0.0103(18) 0.0154(18) 
C54 0.071(3) 0.0230(19) 0.041(2) 0.0144(17) 0.028(2) 0.026(2) 
C55 0.060(3) 0.046(2) 0.045(2) 0.021(2) 0.015(2) 0.037(2) 
C56 0.046(2) 0.032(2) 0.035(2) 0.0137(17) 0.0062(18) 0.0198(18) 
C61 0.0311(18) 0.0196(16) 0.0271(17) 0.0104(14) 0.0119(15) 0.0122(14) 
C62 0.030(2) 0.047(2) 0.038(2) 0.0204(19) 0.0088(17) 0.0109(18) 
C63 0.036(2) 0.067(3) 0.040(2) 0.032(2) -0.0011(18) 0.009(2) 
C64 0.040(2) 0.033(2) 0.0273(19) 0.0145(16) 0.0084(16) 0.0090(17) 
C65 0.034(2) 0.052(3) 0.038(2) 0.026(2) 0.0141(18) 0.0093(19) 
C66 0.027(2) 0.061(3) 0.042(2) 0.032(2) 0.0097(17) 0.0119(19) 
Cl6 0.0343(5) 0.0337(5) 0.0303(4) 0.0142(4) 0.0070(4) 0.0119(4) 
Cl7 0.0893(9) 0.0489(7) 0.0497(6) 0.0158(5) 0.0314(6) 0.0382(7) 
C71 0.034(2) 0.037(2) 0.0271(18) 0.0126(16) 0.0079(16) 0.0142(17) 
Cl8 0.1268(13) 0.0708(9) 0.0700(9) 0.0268(7) 0.0433(9) 0.0700(10) 
Cl9 0.0987(10) 0.0656(8) 0.0608(8) 0.0288(6) 0.0362(7) 0.0460(8) 
C72 0.056(3) 0.032(2) 0.077(3) 0.018(2) 0.005(2) 0.022(2) 

_geom_special_details 
; 
?
; 

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 
Bi N1 2.337(3) . y 
Bi N2 2.339(3) . y 
Bi N4 2.350(3) . y 
Bi N3 2.351(3) . y 
Bi Cl1 3.0425(8) 2_666 y 
Bi Cl1 3.0638(8) . y 
Cl1 Bi 3.0424(8) 2_666 y 
Cl2 C34 1.739(4) . ? 
Cl3 C44 1.748(4) . ? 
Cl4 C54 1.742(4) . ? 
Cl5 C64 1.743(4) . ? 
N1 C5 1.378(4) . y 
N1 C2 1.384(4) . y 
N2 C7 1.374(4) . y 
N2 C10 1.391(4) . y 
N3 C12 1.376(4) . y 
N3 C15 1.380(4) . y 
N4 C17 1.383(4) . y 
N4 C20 1.389(4) . y 
C1 C20 1.400(5) . y 
C1 C2 1.404(5) . y 
C1 C31 1.506(5) . y 
C2 C3 1.436(5) . y 
C3 C4 1.348(5) . y 
C4 C5 1.427(5) . y 
C5 C6 1.415(5) . y 
C6 C7 1.394(5) . y 
C6 C41 1.506(5) . y 
C7 C8 1.436(5) . y 
C8 C9 1.350(5) . y 
C9 C10 1.439(5) . y 
C10 C11 1.402(5) . y 
C11 C12 1.400(5) . y 
C11 C51 1.497(5) . y 
C12 C13 1.439(5) . y 
C13 C14 1.349(5) . y 
C14 C15 1.438(5) . y 
C15 C16 1.402(5) . y 
C16 C17 1.393(5) . y 
C16 C61 1.496(5) . y 
C17 C18 1.447(5) . y 
C18 C19 1.347(5) . y 
C19 C20 1.434(5) . y 
C31 C36 1.384(5) . ? 
C31 C32 1.386(5) . ? 
C32 C33 1.392(5) . ? 
C33 C34 1.387(6) . ? 
C34 C35 1.380(5) . ? 
C35 C36 1.391(5) . ? 
C41 C42 1.360(6) . ? 
C41 C46 1.380(6) . ? 
C42 C43 1.389(6) . ? 
C43 C44 1.340(7) . ? 
C44 C45 1.353(7) . ? 
C45 C46 1.388(6) . ? 
C51 C52 1.385(5) . ? 
C51 C56 1.390(5) . ? 
C52 C53 1.381(5) . ? 
C53 C54 1.378(6) . ? 
C54 C55 1.383(6) . ? 
C55 C56 1.385(6) . ? 
C61 C62 1.375(5) . ? 
C61 C66 1.385(5) . ? 
C62 C63 1.381(6) . ? 
C63 C64 1.363(6) . ? 
C64 C65 1.367(6) . ? 
C65 C66 1.385(5) . ? 
Cl6 C71 1.788(4) . ? 
Cl7 C71 1.746(4) . ? 
Cl8 C72 1.755(6) . ? 
Cl9 C72 1.746(5) . ? 

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 Bi N2 77.13(9) . . y 
N1 Bi N4 76.37(10) . . y 
N2 Bi N4 122.58(10) . . y 
N1 Bi N3 122.67(10) . . y 
N2 Bi N3 76.16(9) . . y 
N4 Bi N3 77.05(9) . . y 
N1 Bi Cl1 83.48(7) . 2_666 y 
N2 Bi Cl1 85.99(7) . 2_666 y 
N4 Bi Cl1 139.02(7) . 2_666 y 
N3 Bi Cl1 142.69(7) . 2_666 y 
N1 Bi Cl1 143.47(7) . . y 
N2 Bi Cl1 138.37(7) . . y 
N4 Bi Cl1 85.82(7) . . y 
N3 Bi Cl1 82.65(7) . . y 
Cl1 Bi Cl1 89.93(2) 2_666 . y 
Bi Cl1 Bi 90.07(2) 2_666 . y 
C5 N1 C2 106.5(3) . . ? 
C5 N1 Bi 123.4(2) . . ? 
C2 N1 Bi 125.8(2) . . ? 
C7 N2 C10 107.1(3) . . ? 
C7 N2 Bi 121.4(2) . . ? 
C10 N2 Bi 124.1(2) . . ? 
C12 N3 C15 107.2(3) . . ? 
C12 N3 Bi 125.0(2) . . ? 
C15 N3 Bi 122.6(2) . . ? 
C17 N4 C20 107.3(3) . . ? 
C17 N4 Bi 121.7(2) . . ? 
C20 N4 Bi 124.3(2) . . ? 
C20 C1 C2 125.6(3) . . ? 
C20 C1 C31 117.6(3) . . ? 
C2 C1 C31 116.7(3) . . ? 
N1 C2 C1 125.7(3) . . ? 
N1 C2 C3 108.6(3) . . ? 
C1 C2 C3 125.7(3) . . ? 
C4 C3 C2 108.0(3) . . ? 
C3 C4 C5 107.1(3) . . ? 
N1 C5 C6 125.3(3) . . ? 
N1 C5 C4 109.8(3) . . ? 
C6 C5 C4 124.8(3) . . ? 
C7 C6 C5 125.6(3) . . ? 
C7 C6 C41 117.8(3) . . ? 
C5 C6 C41 116.5(3) . . ? 
N2 C7 C6 126.1(3) . . ? 
N2 C7 C8 109.3(3) . . ? 
C6 C7 C8 124.6(3) . . ? 
C9 C8 C7 107.4(3) . . ? 
C8 C9 C10 108.0(3) . . ? 
N2 C10 C11 125.8(3) . . ? 
N2 C10 C9 108.2(3) . . ? 
C11 C10 C9 125.9(3) . . ? 
C12 C11 C10 124.8(3) . . ? 
C12 C11 C51 117.9(3) . . ? 
C10 C11 C51 117.3(3) . . ? 
N3 C12 C11 126.2(3) . . ? 
N3 C12 C13 108.5(3) . . ? 
C11 C12 C13 125.2(3) . . ? 
C14 C13 C12 108.1(3) . . ? 
C13 C14 C15 107.1(3) . . ? 
N3 C15 C16 125.9(3) . . ? 
N3 C15 C14 109.1(3) . . ? 
C16 C15 C14 125.0(3) . . ? 
C17 C16 C15 126.0(3) . . ? 
C17 C16 C61 117.6(3) . . ? 
C15 C16 C61 116.3(3) . . ? 
N4 C17 C16 126.0(3) . . ? 
N4 C17 C18 108.5(3) . . ? 
C16 C17 C18 125.5(3) . . ? 
C19 C18 C17 107.5(3) . . ? 
C18 C19 C20 108.3(3) . . ? 
N4 C20 C1 125.2(3) . . ? 
N4 C20 C19 108.4(3) . . ? 
C1 C20 C19 126.3(3) . . ? 
C36 C31 C32 118.9(3) . . ? 
C36 C31 C1 120.4(3) . . ? 
C32 C31 C1 120.7(3) . . ? 
C31 C32 C33 120.8(4) . . ? 
C34 C33 C32 119.1(3) . . ? 
C35 C34 C33 121.0(3) . . ? 
C35 C34 Cl2 119.2(3) . . ? 
C33 C34 Cl2 119.8(3) . . ? 
C34 C35 C36 119.0(3) . . ? 
C31 C36 C35 121.2(3) . . ? 
C42 C41 C46 118.0(4) . . ? 
C42 C41 C6 120.5(3) . . ? 
C46 C41 C6 121.5(3) . . ? 
C41 C42 C43 120.8(4) . . ? 
C44 C43 C42 120.0(5) . . ? 
C43 C44 C45 121.2(4) . . ? 
C43 C44 Cl3 120.4(4) . . ? 
C45 C44 Cl3 118.4(3) . . ? 
C44 C45 C46 118.9(4) . . ? 
C41 C46 C45 121.1(4) . . ? 
C52 C51 C56 118.3(3) . . ? 
C52 C51 C11 121.4(3) . . ? 
C56 C51 C11 120.3(3) . . ? 
C53 C52 C51 121.5(4) . . ? 
C54 C53 C52 119.0(4) . . ? 
C53 C54 C55 121.3(4) . . ? 
C53 C54 Cl4 119.6(3) . . ? 
C55 C54 Cl4 119.1(3) . . ? 
C54 C55 C56 118.8(4) . . ? 
C55 C56 C51 121.2(4) . . ? 
C62 C61 C66 118.4(3) . . ? 
C62 C61 C16 119.1(3) . . ? 
C66 C61 C16 122.5(3) . . ? 
C61 C62 C63 120.6(4) . . ? 
C64 C63 C62 120.0(4) . . ? 
C63 C64 C65 120.8(4) . . ? 
C63 C64 Cl5 119.8(3) . . ? 
C65 C64 Cl5 119.4(3) . . ? 
C64 C65 C66 119.0(4) . . ? 
C65 C66 C61 121.1(4) . . ? 
Cl7 C71 Cl6 112.0(2) . . ? 
Cl9 C72 Cl8 110.7(2) . . ? 

_diffrn_measured_fraction_theta_max    0.988 
_diffrn_reflns_theta_full              25.14 
_diffrn_measured_fraction_theta_full   0.988 
_refine_diff_density_max    0.869 
_refine_diff_density_min   -1.137 
_refine_diff_density_rms    0.101 

#===END


data_bi66a 

_database_code_CSD	195730


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
Bromo[tetra(p-chloro)porphrin]bismuth(III) bis(dichloromethane) solvate
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C44 H24 Bi Br Cl4 N4 , 2(C H2 Cl2)'
_chemical_formula_sum             'C46 H28 Bi Br Cl8 N4' 
_chemical_formula_weight          1209.21 

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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Br'  'Br'  -0.2901   2.4595 
'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                    14.6444(4) 
_cell_length_b                    14.6228(4) 
_cell_length_c                    15.2375(4) 
_cell_angle_alpha                 70.7520(10) 
_cell_angle_beta                  63.5130(10) 
_cell_angle_gamma                 75.9100(10) 
_cell_volume                      2739.23(13) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     6162
_cell_measurement_theta_min       2
_cell_measurement_theta_max       25

_exptl_crystal_description        Prism
_exptl_crystal_colour             Green
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.466 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1172 
_exptl_absorpt_coefficient_mu     4.370 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_process_details    'Blessing, 1995'
_exptl_absorpt_correction_T_min   0.3353 
_exptl_absorpt_correction_T_max   0.7213 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       203(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   'Siemens SMART' 
_diffrn_measurement_method        'Area detector \w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         '< 2'
_diffrn_reflns_number             25806 
_diffrn_reflns_av_R_equivalents   0.0484 
_diffrn_reflns_av_sigmaI/netI     0.0770 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.54 
_diffrn_reflns_theta_max          26.42 
_reflns_number_total              11123 
_reflns_number_gt                 8501 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement        'Siemens SMART' 
_computing_data_reduction         'Siemens SAINT  (Siemens, 1995)' 
_computing_structure_solution     'SHELXS Sheldrick, (1990)' 
_computing_structure_refinement   'SHELXL-97 Sheldrick, (1997)' 
_computing_molecular_graphics     'Siemens SHELXTL (Siemens, 1994)' 
_computing_publication_material   'SHELXL-97' 

_refine_special_details 
; 
?
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11123 
_refine_ls_number_parameters      541 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0618 
_refine_ls_R_factor_gt            0.0419 
_refine_ls_wR_factor_ref          0.0941 
_refine_ls_wR_factor_gt           0.0873 
_refine_ls_goodness_of_fit_ref    0.941 
_refine_ls_restrained_S_all       0.941 
_refine_ls_shift/su_max           0.021 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Bi Bi 0.939383(16) 0.921098(13) 0.663787(15) 0.02501(7) Uani 1 d . . . 
Br Br 0.91485(5) 0.90615(4) 0.47037(4) 0.03666(14) Uani 1 d . . . 
N1 N 0.9201(3) 0.7567(3) 0.7078(3) 0.0278(10) Uani 1 d . . . 
N2 N 1.0579(3) 0.8441(3) 0.7369(3) 0.0274(10) Uani 1 d . . . 
N3 N 0.9005(3) 1.0073(3) 0.7829(3) 0.0274(10) Uani 1 d . . . 
N4 N 0.7629(3) 0.9193(3) 0.7552(3) 0.0299(10) Uani 1 d . . . 
Cl1 Cl 1.42475(13) 0.34840(11) 0.62265(14) 0.0541(4) Uani 1 d . . . 
Cl2 Cl 1.34304(14) 1.15481(13) 0.87829(16) 0.0635(5) Uani 1 d . . . 
Cl3 Cl 0.38352(15) 1.38957(13) 0.94028(15) 0.0651(5) Uani 1 d . . . 
Cl4 Cl 0.46010(13) 0.57971(12) 0.66644(15) 0.0569(5) Uani 1 d . . . 
C1 C 1.0949(4) 0.6843(4) 0.6976(4) 0.0305(12) Uani 1 d . . . 
C2 C 1.1194(4) 0.7585(3) 0.7201(4) 0.0281(12) Uani 1 d . . . 
C3 C 1.2103(5) 0.7554(4) 0.7337(4) 0.0372(13) Uani 1 d . . . 
H3A H 1.2651 0.7051 0.7264 0.045 Uiso 1 calc R . . 
C4 C 1.2035(4) 0.8382(4) 0.7590(4) 0.0355(13) Uani 1 d . . . 
H4A H 1.2527 0.8552 0.7730 0.043 Uiso 1 calc R . . 
C5 C 1.1095(4) 0.8946(4) 0.7607(4) 0.0285(12) Uani 1 d . . . 
C6 C 1.0718(4) 0.9830(3) 0.7865(4) 0.0270(12) Uani 1 d . . . 
C7 C 0.9747(4) 1.0347(4) 0.7989(4) 0.0301(12) Uani 1 d . . . 
C8 C 0.9345(5) 1.1221(4) 0.8336(4) 0.0341(13) Uani 1 d . . . 
H8A H 0.9694 1.1560 0.8498 0.041 Uiso 1 calc R . . 
C9 C 0.8382(5) 1.1467(4) 0.8388(4) 0.0331(13) Uani 1 d . . . 
H9A H 0.7934 1.2008 0.8595 0.040 Uiso 1 calc R . . 
C10 C 0.8158(4) 1.0755(4) 0.8068(4) 0.0309(12) Uani 1 d . . . 
C11 C 0.7211(4) 1.0725(3) 0.8080(4) 0.0285(12) Uani 1 d . . . 
C12 C 0.6958(4) 0.9983(4) 0.7857(4) 0.0296(12) Uani 1 d . . . 
C13 C 0.5965(4) 0.9922(4) 0.7918(4) 0.0318(12) Uani 1 d . . . 
H13A H 0.5377 1.0373 0.8095 0.038 Uiso 1 calc R . . 
C14 C 0.6041(4) 0.9094(4) 0.7671(4) 0.0361(13) Uani 1 d . . . 
H14A H 0.5504 0.8860 0.7658 0.043 Uiso 1 calc R . . 
C15 C 0.7070(4) 0.8629(4) 0.7432(4) 0.0291(12) Uani 1 d . . . 
C16 C 0.7431(4) 0.7732(4) 0.7189(4) 0.0295(12) Uani 1 d . . . 
C17 C 0.8402(4) 0.7227(3) 0.7069(4) 0.0302(12) Uani 1 d . . . 
C18 C 0.8735(5) 0.6267(4) 0.6924(4) 0.0368(14) Uani 1 d . . . 
H18A H 0.8343 0.5874 0.6880 0.044 Uiso 1 calc R . . 
C19 C 0.9701(5) 0.6018(4) 0.6862(4) 0.0381(14) Uani 1 d . . . 
H19A H 1.0108 0.5424 0.6771 0.046 Uiso 1 calc R . . 
C20 C 0.9998(4) 0.6830(4) 0.6961(4) 0.0315(12) Uani 1 d . . . 
C21 C 1.1737(4) 0.5983(3) 0.6788(4) 0.0293(12) Uani 1 d . . . 
C22 C 1.2375(5) 0.5921(4) 0.5823(5) 0.0513(17) Uani 1 d . . . 
H22A H 1.2287 0.6407 0.5273 0.062 Uiso 1 calc R . . 
C23 C 1.3157(6) 0.5149(4) 0.5636(5) 0.0547(18) Uani 1 d . . . 
H23A H 1.3607 0.5127 0.4969 0.066 Uiso 1 calc R . . 
C24 C 1.3253(4) 0.4430(4) 0.6442(5) 0.0357(13) Uani 1 d . . . 
C25 C 1.2617(5) 0.4456(4) 0.7410(5) 0.0519(17) Uani 1 d . . . 
H25A H 1.2687 0.3948 0.7955 0.062 Uiso 1 calc R . . 
C26 C 1.1860(5) 0.5241(4) 0.7589(5) 0.0506(17) Uani 1 d . . . 
H26A H 1.1428 0.5270 0.8259 0.061 Uiso 1 calc R . . 
C31 C 1.1409(4) 1.0259(4) 0.8089(4) 0.0326(13) Uani 1 d . . . 
C32 C 1.1946(6) 1.1010(5) 0.7387(5) 0.064(2) Uani 1 d . . . 
H32A H 1.1891 1.1255 0.6757 0.077 Uiso 1 calc R . . 
C33 C 1.2570(6) 1.1415(5) 0.7590(6) 0.066(2) Uani 1 d . . . 
H33A H 1.2932 1.1936 0.7106 0.079 Uiso 1 calc R . . 
C34 C 1.2652(5) 1.1050(4) 0.8492(5) 0.0432(15) Uani 1 d . . . 
C35 C 1.2129(7) 1.0311(6) 0.9202(6) 0.076(3) Uani 1 d . . . 
H35A H 1.2189 1.0065 0.9829 0.091 Uiso 1 calc R . . 
C36 C 1.1499(6) 0.9917(5) 0.8990(5) 0.068(2) Uani 1 d . . . 
H36A H 1.1128 0.9404 0.9482 0.081 Uiso 1 calc R . . 
C41 C 0.6367(4) 1.1521(4) 0.8411(4) 0.0296(12) Uani 1 d . . . 
C42 C 0.5630(4) 1.1373(4) 0.9382(4) 0.0363(13) Uani 1 d . . . 
H42A H 0.5655 1.0768 0.9850 0.044 Uiso 1 calc R . . 
C43 C 0.4852(5) 1.2104(4) 0.9685(5) 0.0426(15) Uani 1 d . . . 
H43A H 0.4345 1.1993 1.0350 0.051 Uiso 1 calc R . . 
C44 C 0.4826(5) 1.2986(4) 0.9007(5) 0.0411(15) Uani 1 d . . . 
C45 C 0.5521(6) 1.3141(4) 0.8036(5) 0.060(2) Uani 1 d . . . 
H45A H 0.5470 1.3735 0.7562 0.072 Uiso 1 calc R . . 
C46 C 0.6312(5) 1.2412(4) 0.7747(5) 0.0438(15) Uani 1 d . . . 
H46A H 0.6820 1.2531 0.7083 0.053 Uiso 1 calc R . . 
C51 C 0.6711(4) 0.7260(4) 0.7071(4) 0.0320(13) Uani 1 d . . . 
C52 C 0.5995(7) 0.6709(6) 0.7876(6) 0.085(3) Uani 1 d . . . 
H52A H 0.5943 0.6636 0.8533 0.102 Uiso 1 calc R . . 
C53 C 0.5344(7) 0.6256(6) 0.7764(6) 0.085(3) Uani 1 d . . . 
H53A H 0.4861 0.5881 0.8334 0.102 Uiso 1 calc R . . 
C54 C 0.5412(4) 0.6359(4) 0.6822(5) 0.0413(15) Uani 1 d . . . 
C55 C 0.6121(7) 0.6892(6) 0.6003(6) 0.084(3) Uani 1 d . . . 
H55A H 0.6165 0.6967 0.5349 0.101 Uiso 1 calc R . . 
C56 C 0.6786(6) 0.7329(6) 0.6132(5) 0.079(3) Uani 1 d . . . 
H56A H 0.7292 0.7676 0.5559 0.094 Uiso 1 calc R . . 
C60 C 0.7293(5) 1.1028(4) 0.5258(5) 0.0466(16) Uani 1 d . . . 
H60A H 0.7551 1.0954 0.4568 0.056 Uiso 1 calc R . . 
H60B H 0.7121 1.0391 0.5731 0.056 Uiso 1 calc R . . 
Cl5 Cl 0.82758(12) 1.14017(10) 0.54033(11) 0.0448(4) Uani 1 d . . . 
Cl6 Cl 0.61907(17) 1.18539(17) 0.5479(2) 0.0936(8) Uani 1 d . . . 
C61 C 1.0014(12) 0.6700(8) 0.4107(8) 0.158(6) Uani 1 d . . . 
H61A H 0.9696 0.6544 0.4850 0.190 Uiso 1 calc R . . 
H61B H 1.0089 0.7398 0.3861 0.190 Uiso 1 calc R . . 
Cl7 Cl 1.1224(4) 0.6056(2) 0.3737(3) 0.1700(16) Uani 1 d . . . 
Cl8 Cl 0.9201(4) 0.6476(2) 0.3685(4) 0.1843(18) Uani 1 d . . . 

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 
Bi 0.02840(12) 0.02428(10) 0.02743(11) -0.00651(7) -0.01430(9) -0.00553(7) 
Br 0.0458(4) 0.0368(3) 0.0339(3) -0.0071(2) -0.0186(3) -0.0131(3) 
N1 0.030(3) 0.030(2) 0.027(2) -0.0076(18) -0.014(2) -0.0048(19) 
N2 0.032(3) 0.027(2) 0.034(3) -0.0083(19) -0.022(2) -0.0040(19) 
N3 0.027(3) 0.032(2) 0.032(2) -0.0111(19) -0.018(2) -0.0032(19) 
N4 0.033(3) 0.028(2) 0.035(3) -0.0096(19) -0.017(2) -0.0056(19) 
Cl1 0.0429(10) 0.0415(8) 0.0834(13) -0.0256(8) -0.0303(9) 0.0094(7) 
Cl2 0.0548(11) 0.0672(11) 0.1032(15) -0.0396(11) -0.0487(11) -0.0073(9) 
Cl3 0.0595(12) 0.0626(11) 0.0776(13) -0.0388(10) -0.0314(10) 0.0229(9) 
Cl4 0.0450(10) 0.0531(9) 0.0981(14) -0.0335(9) -0.0385(10) -0.0098(8) 
C1 0.036(3) 0.028(3) 0.031(3) -0.009(2) -0.017(3) -0.002(2) 
C2 0.034(3) 0.023(3) 0.030(3) -0.005(2) -0.018(3) -0.001(2) 
C3 0.035(4) 0.039(3) 0.043(4) -0.013(3) -0.021(3) 0.003(3) 
C4 0.032(3) 0.037(3) 0.049(4) -0.013(3) -0.025(3) -0.004(3) 
C5 0.027(3) 0.032(3) 0.031(3) -0.007(2) -0.014(3) -0.009(2) 
C6 0.031(3) 0.029(3) 0.028(3) -0.008(2) -0.017(2) -0.006(2) 
C7 0.038(4) 0.031(3) 0.027(3) -0.006(2) -0.016(3) -0.011(2) 
C8 0.042(4) 0.033(3) 0.039(3) -0.015(2) -0.019(3) -0.011(3) 
C9 0.040(4) 0.026(3) 0.038(3) -0.012(2) -0.018(3) -0.004(2) 
C10 0.040(4) 0.028(3) 0.027(3) -0.008(2) -0.013(3) -0.007(2) 
C11 0.032(3) 0.026(3) 0.030(3) -0.007(2) -0.012(3) -0.007(2) 
C12 0.031(3) 0.031(3) 0.029(3) -0.007(2) -0.013(3) -0.005(2) 
C13 0.022(3) 0.035(3) 0.038(3) -0.013(2) -0.009(3) -0.002(2) 
C14 0.034(4) 0.037(3) 0.044(4) -0.010(3) -0.016(3) -0.012(3) 
C15 0.032(3) 0.027(3) 0.035(3) -0.008(2) -0.018(3) -0.006(2) 
C16 0.032(3) 0.035(3) 0.023(3) -0.007(2) -0.007(2) -0.013(2) 
C17 0.041(4) 0.024(3) 0.034(3) -0.005(2) -0.021(3) -0.011(2) 
C18 0.041(4) 0.029(3) 0.048(4) -0.013(3) -0.021(3) -0.007(3) 
C19 0.042(4) 0.030(3) 0.049(4) -0.013(3) -0.022(3) -0.006(3) 
C20 0.035(3) 0.029(3) 0.031(3) -0.007(2) -0.015(3) -0.003(2) 
C21 0.033(3) 0.026(3) 0.035(3) -0.008(2) -0.019(3) -0.002(2) 
C22 0.063(5) 0.041(4) 0.047(4) -0.013(3) -0.027(4) 0.013(3) 
C23 0.064(5) 0.045(4) 0.045(4) -0.016(3) -0.019(4) 0.014(3) 
C24 0.034(3) 0.025(3) 0.054(4) -0.012(3) -0.021(3) -0.004(2) 
C25 0.060(5) 0.033(3) 0.055(4) 0.002(3) -0.028(4) 0.000(3) 
C26 0.049(4) 0.041(4) 0.042(4) -0.008(3) -0.007(3) 0.001(3) 
C31 0.034(3) 0.031(3) 0.044(3) -0.013(2) -0.023(3) -0.003(2) 
C32 0.092(6) 0.073(5) 0.048(4) 0.003(4) -0.042(4) -0.045(4) 
C33 0.073(5) 0.080(5) 0.058(5) -0.001(4) -0.027(4) -0.054(4) 
C34 0.041(4) 0.042(3) 0.061(4) -0.021(3) -0.027(3) -0.006(3) 
C35 0.108(7) 0.089(6) 0.063(5) 0.006(4) -0.064(5) -0.044(5) 
C36 0.095(6) 0.074(5) 0.058(5) 0.010(4) -0.048(5) -0.056(5) 
C41 0.034(3) 0.031(3) 0.034(3) -0.014(2) -0.019(3) -0.004(2) 
C42 0.036(4) 0.041(3) 0.033(3) -0.008(3) -0.015(3) -0.005(3) 
C43 0.041(4) 0.052(4) 0.038(4) -0.021(3) -0.015(3) 0.002(3) 
C44 0.036(4) 0.042(3) 0.059(4) -0.031(3) -0.024(3) 0.009(3) 
C45 0.067(5) 0.034(3) 0.045(4) -0.006(3) -0.013(4) 0.025(3) 
C46 0.047(4) 0.041(3) 0.035(3) -0.011(3) -0.010(3) -0.002(3) 
C51 0.034(3) 0.025(3) 0.041(3) -0.012(2) -0.015(3) -0.005(2) 
C52 0.118(7) 0.112(6) 0.046(4) -0.002(4) -0.024(5) -0.094(6) 
C53 0.101(7) 0.122(7) 0.047(5) -0.010(5) -0.014(5) -0.086(6) 
C54 0.032(4) 0.039(3) 0.065(4) -0.022(3) -0.021(3) -0.010(3) 
C55 0.103(7) 0.123(7) 0.054(5) 0.002(5) -0.041(5) -0.074(6) 
C56 0.096(6) 0.121(7) 0.042(4) 0.005(4) -0.028(4) -0.086(6) 
C60 0.044(4) 0.048(4) 0.043(4) -0.010(3) -0.020(3) 0.006(3) 
Cl5 0.0505(10) 0.0399(8) 0.0413(9) -0.0087(6) -0.0194(8) -0.0008(7) 
Cl6 0.0573(14) 0.0961(16) 0.135(2) -0.0572(15) -0.0467(15) 0.0325(12) 
C61 0.272(18) 0.090(8) 0.072(7) -0.046(6) -0.037(9) 0.021(10) 
Cl7 0.209(4) 0.112(2) 0.206(4) -0.083(3) -0.072(3) -0.013(3) 
Cl8 0.224(5) 0.094(2) 0.265(5) -0.092(3) -0.110(4) 0.021(2) 

_geom_special_details 
; 
?
; 

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 
Bi N1 2.326(4) . y 
Bi N4 2.327(4) . y 
Bi N3 2.333(4) . y 
Bi N2 2.338(4) . y 
Bi Br 3.2048(6) . y 
Bi Br 3.2319(6) 2_776 y 
Br Bi 3.2320(6) 2_776 ? 
N1 C20 1.372(7) . ? 
N1 C17 1.385(6) . ? 
N2 C2 1.378(6) . ? 
N2 C5 1.394(6) . ? 
N3 C10 1.378(7) . ? 
N3 C7 1.384(6) . ? 
N4 C12 1.383(6) . ? 
N4 C15 1.395(6) . ? 
Cl1 C24 1.742(6) . ? 
Cl2 C34 1.759(6) . ? 
Cl3 C44 1.746(6) . ? 
Cl4 C54 1.732(5) . ? 
C1 C2 1.403(7) . ? 
C1 C20 1.408(7) . ? 
C1 C21 1.494(7) . ? 
C2 C3 1.424(7) . ? 
C3 C4 1.358(7) . ? 
C4 C5 1.416(7) . ? 
C5 C6 1.387(7) . ? 
C6 C7 1.400(7) . ? 
C6 C31 1.514(7) . ? 
C7 C8 1.436(7) . ? 
C8 C9 1.340(8) . ? 
C9 C10 1.441(7) . ? 
C10 C11 1.390(7) . ? 
C11 C12 1.407(7) . ? 
C11 C41 1.505(7) . ? 
C12 C13 1.439(7) . ? 
C13 C14 1.349(7) . ? 
C14 C15 1.428(8) . ? 
C15 C16 1.395(7) . ? 
C16 C17 1.395(7) . ? 
C16 C51 1.492(7) . ? 
C17 C18 1.427(7) . ? 
C18 C19 1.341(8) . ? 
C19 C20 1.430(7) . ? 
C21 C22 1.364(8) . ? 
C21 C26 1.389(8) . ? 
C22 C23 1.399(8) . ? 
C23 C24 1.365(8) . ? 
C24 C25 1.357(8) . ? 
C25 C26 1.392(8) . ? 
C31 C36 1.351(8) . ? 
C31 C32 1.365(8) . ? 
C32 C33 1.387(9) . ? 
C33 C34 1.348(9) . ? 
C34 C35 1.349(9) . ? 
C35 C36 1.391(9) . ? 
C41 C42 1.371(8) . ? 
C41 C46 1.371(7) . ? 
C42 C43 1.384(8) . ? 
C43 C44 1.366(8) . ? 
C44 C45 1.351(9) . ? 
C45 C46 1.387(8) . ? 
C51 C56 1.358(8) . ? 
C51 C52 1.365(8) . ? 
C52 C53 1.379(9) . ? 
C53 C54 1.353(9) . ? 
C54 C55 1.357(9) . ? 
C55 C56 1.396(9) . ? 
C60 Cl6 1.735(6) . ? 
C60 Cl5 1.779(7) . ? 
C61 Cl8 1.718(16) . ? 
C61 Cl7 1.729(14) . ? 

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 Bi N4 77.37(15) . . y 
N1 Bi N3 123.11(14) . . y 
N4 Bi N3 76.21(14) . . y 
N1 Bi N2 76.43(14) . . y 
N4 Bi N2 122.70(15) . . y 
N3 Bi N2 77.18(14) . . y 
N1 Bi Br 78.98(10) . . y 
N4 Bi Br 89.47(10) . . y 
N3 Bi Br 148.80(10) . . y 
N2 Bi Br 132.88(10) . . y 
N1 Bi Br 148.30(11) . 2_776 ? 
N4 Bi Br 133.46(10) . 2_776 ? 
N3 Bi Br 78.74(10) . 2_776 ? 
N2 Bi Br 88.25(10) . 2_776 ? 
Br Bi Br 92.294(14) . 2_776 y 
Bi Br Bi 87.705(14) . 2_776 y 
C20 N1 C17 106.6(4) . . ? 
C20 N1 Bi 124.5(3) . . ? 
C17 N1 Bi 123.7(3) . . ? 
C2 N2 C5 106.9(4) . . ? 
C2 N2 Bi 123.9(3) . . ? 
C5 N2 Bi 123.2(3) . . ? 
C10 N3 C7 106.7(4) . . ? 
C10 N3 Bi 123.1(3) . . ? 
C7 N3 Bi 123.1(3) . . ? 
C12 N4 C15 106.6(4) . . ? 
C12 N4 Bi 124.3(3) . . ? 
C15 N4 Bi 122.3(3) . . ? 
C2 C1 C20 124.7(5) . . ? 
C2 C1 C21 117.5(5) . . ? 
C20 C1 C21 117.7(4) . . ? 
N2 C2 C1 125.8(5) . . ? 
N2 C2 C3 108.9(4) . . ? 
C1 C2 C3 125.2(5) . . ? 
C4 C3 C2 107.6(5) . . ? 
C3 C4 C5 108.1(5) . . ? 
C6 C5 N2 125.1(5) . . ? 
C6 C5 C4 126.3(5) . . ? 
N2 C5 C4 108.5(4) . . ? 
C5 C6 C7 127.0(5) . . ? 
C5 C6 C31 116.6(5) . . ? 
C7 C6 C31 116.3(4) . . ? 
N3 C7 C6 125.1(4) . . ? 
N3 C7 C8 108.9(5) . . ? 
C6 C7 C8 125.9(5) . . ? 
C9 C8 C7 107.7(5) . . ? 
C8 C9 C10 107.8(5) . . ? 
N3 C10 C11 126.0(4) . . ? 
N3 C10 C9 108.9(5) . . ? 
C11 C10 C9 124.9(5) . . ? 
C10 C11 C12 125.3(5) . . ? 
C10 C11 C41 117.6(4) . . ? 
C12 C11 C41 117.0(5) . . ? 
N4 C12 C11 125.1(5) . . ? 
N4 C12 C13 109.4(4) . . ? 
C11 C12 C13 125.6(5) . . ? 
C14 C13 C12 106.8(5) . . ? 
C13 C14 C15 108.9(5) . . ? 
N4 C15 C16 126.0(5) . . ? 
N4 C15 C14 108.3(4) . . ? 
C16 C15 C14 125.6(5) . . ? 
C17 C16 C15 125.4(5) . . ? 
C17 C16 C51 117.2(4) . . ? 
C15 C16 C51 117.3(5) . . ? 
N1 C17 C16 126.1(4) . . ? 
N1 C17 C18 108.5(5) . . ? 
C16 C17 C18 125.4(5) . . ? 
C19 C18 C17 108.4(5) . . ? 
C18 C19 C20 107.0(5) . . ? 
N1 C20 C1 125.8(5) . . ? 
N1 C20 C19 109.5(5) . . ? 
C1 C20 C19 124.6(5) . . ? 
C22 C21 C26 118.3(5) . . ? 
C22 C21 C1 120.8(5) . . ? 
C26 C21 C1 120.9(5) . . ? 
C21 C22 C23 121.4(6) . . ? 
C24 C23 C22 118.7(6) . . ? 
C25 C24 C23 121.5(5) . . ? 
C25 C24 Cl1 119.0(5) . . ? 
C23 C24 Cl1 119.4(5) . . ? 
C24 C25 C26 119.4(6) . . ? 
C21 C26 C25 120.7(6) . . ? 
C36 C31 C32 118.6(5) . . ? 
C36 C31 C6 120.9(5) . . ? 
C32 C31 C6 120.4(5) . . ? 
C31 C32 C33 120.8(6) . . ? 
C34 C33 C32 119.1(6) . . ? 
C33 C34 C35 121.4(6) . . ? 
C33 C34 Cl2 120.5(5) . . ? 
C35 C34 Cl2 118.1(5) . . ? 
C34 C35 C36 118.8(6) . . ? 
C31 C36 C35 121.2(6) . . ? 
C42 C41 C46 118.2(5) . . ? 
C42 C41 C11 120.9(5) . . ? 
C46 C41 C11 120.9(5) . . ? 
C41 C42 C43 120.9(5) . . ? 
C44 C43 C42 119.3(6) . . ? 
C45 C44 C43 121.0(5) . . ? 
C45 C44 Cl3 120.3(5) . . ? 
C43 C44 Cl3 118.6(5) . . ? 
C44 C45 C46 119.1(6) . . ? 
C41 C46 C45 121.4(6) . . ? 
C56 C51 C52 117.2(5) . . ? 
C56 C51 C16 120.0(5) . . ? 
C52 C51 C16 122.7(5) . . ? 
C51 C52 C53 122.6(7) . . ? 
C54 C53 C52 119.1(7) . . ? 
C53 C54 C55 120.0(6) . . ? 
C53 C54 Cl4 119.9(5) . . ? 
C55 C54 Cl4 120.1(5) . . ? 
C54 C55 C56 120.0(7) . . ? 
C51 C56 C55 121.0(6) . . ? 
Cl6 C60 Cl5 112.4(3) . . ? 
Cl8 C61 Cl7 115.0(6) . . ? 

_diffrn_measured_fraction_theta_max    0.988 
_diffrn_reflns_theta_full              26.42 
_diffrn_measured_fraction_theta_full   0.988 
_refine_diff_density_max    2.157 
_refine_diff_density_min   -1.413 
_refine_diff_density_rms    0.129 

#===END