#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:43:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005778
loop_
_publ_author_name
'Brym, Markus'
'Forsyth, Craig M.'
'Jones, Cameron'
'Junk, Peter C.'
'Rose, Richard P.'
'Stasch, Andreas'
'Turner, David R.'
_publ_section_title
;
 Ligand effects in the syntheses and structures of novel heteroleptic
 and homoleptic bismuth(III) formamidinate complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3282
_journal_page_last               3288
_journal_paper_doi               10.1039/b705202b
_journal_year                    2007
_chemical_formula_moiety         'C83 H121 Bi3 Cl6 N6 O2, 2(C7 H8)'
_chemical_formula_sum            'C97 H137 Bi3 Cl6 N6 O2'
_chemical_formula_weight         2258.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.047(9)
_cell_length_b                   16.728(3)
_cell_length_c                   28.311(6)
_cell_measurement_temperature    173(2)
_cell_volume                     20112(8)
_computing_cell_refinement       'DNZO-SMN (Otwinoski and Minor 1997)'
_computing_data_collection       'COLLECT (Burker AXS, 2004)'
_computing_data_reduction        'DNZO-SMN (Otwinoski and Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'sir92 (?)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf Nonius KAPPA CCD'
_diffrn_measurement_method       '1 deg frames in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            95936
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.443
_exptl_absorpt_correction_T_max  0.7625
_exptl_absorpt_correction_T_min  0.3990
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             9024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         22992
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                15964
_reflns_number_total             22992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705202b.txt
_cod_data_source_block           bilcl2ab
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7005778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.088898(5) -0.133121(12) 0.066755(8) 0.02649(6) Uani 1 1 d . . .
Cl1 Cl 0.12250(4) -0.13886(8) 0.00305(6) 0.0371(4) Uani 1 1 d . . .
O1 O 0.04430(9) -0.0612(2) 0.08680(16) 0.0392(10) Uani 1 1 d . . .
N1 N 0.08289(11) -0.2226(2) 0.12675(17) 0.0274(10) Uani 1 1 d . . .
C1 C 0.10491(13) -0.2706(3) 0.1246(2) 0.0309(13) Uani 1 1 d . . .
H1 H 0.1108 -0.3177 0.1448 0.037 Uiso 1 1 calc R . .
Bi2 Bi 0.139343(5) 0.019532(12) 0.016768(7) 0.02549(6) Uani 1 1 d . . .
Cl2 Cl 0.04427(4) -0.19906(9) -0.00291(6) 0.0432(4) Uani 1 1 d . . .
O2 O 0.08925(11) 0.2358(3) 0.10456(18) 0.0571(13) Uani 1 1 d . . .
N2 N 0.11837(11) -0.2500(3) 0.09308(17) 0.0314(11) Uani 1 1 d . . .
C2 C 0.06259(14) -0.2426(3) 0.1519(2) 0.0335(14) Uani 1 1 d . . .
Bi3 Bi 0.136684(5) 0.140198(12) 0.138287(7) 0.02311(6) Uani 1 1 d . . .
Cl3 Cl 0.15565(4) 0.16956(8) 0.03798(5) 0.0353(3) Uani 1 1 d . . .
N3 N 0.16988(10) 0.0130(2) -0.03706(16) 0.0250(10) Uani 1 1 d . . .
C3 C 0.06397(15) -0.1952(3) 0.1940(2) 0.0378(15) Uani 1 1 d . . .
Cl4 Cl 0.08404(3) 0.05315(9) 0.01482(5) 0.0350(3) Uani 1 1 d . . .
N4 N 0.11829(10) 0.0394(3) -0.06868(15) 0.0265(10) Uani 1 1 d . . .
C4 C 0.04330(17) -0.2141(4) 0.2182(3) 0.0511(18) Uani 1 1 d . . .
H4 H 0.0438 -0.1837 0.2468 0.061 Uiso 1 1 calc R . .
Cl5 Cl 0.11651(4) 0.12418(9) 0.20705(5) 0.0387(4) Uani 1 1 d . . .
N5 N 0.18815(10) 0.1439(2) 0.19478(15) 0.0230(10) Uani 1 1 d . . .
C5 C 0.02209(17) -0.2770(5) 0.2003(3) 0.058(2) Uani 1 1 d . . .
H5 H 0.0082 -0.2891 0.2169 0.069 Uiso 1 1 calc R . .
Cl6 Cl 0.14545(4) -0.02227(8) 0.13680(5) 0.0366(3) Uani 1 1 d . . .
N6 N 0.16273(10) 0.2611(3) 0.17729(17) 0.0279(11) Uani 1 1 d . . .
C6 C 0.02088(16) -0.3219(4) 0.1591(3) 0.0542(19) Uani 1 1 d . . .
H6 H 0.0064 -0.3650 0.1478 0.065 Uiso 1 1 calc R . .
C7 C 0.04076(14) -0.3050(4) 0.1335(3) 0.0423(16) Uani 1 1 d . . .
C8 C 0.08844(17) -0.1301(4) 0.2137(2) 0.0478(18) Uani 1 1 d . . .
H8 H 0.0909 -0.1053 0.1834 0.057 Uiso 1 1 calc R . .
C9 C 0.0794(2) -0.0634(4) 0.2426(3) 0.068(2) Uani 1 1 d . . .
H9A H 0.0583 -0.0436 0.2216 0.102 Uiso 1 1 calc R . .
H9B H 0.0946 -0.0196 0.2496 0.102 Uiso 1 1 calc R . .
H9C H 0.0795 -0.0844 0.2750 0.102 Uiso 1 1 calc R . .
C10 C 0.12028(17) -0.1672(5) 0.2473(3) 0.064(2) Uani 1 1 d . . .
H10A H 0.1186 -0.1927 0.2773 0.096 Uiso 1 1 calc R . .
H10B H 0.1364 -0.1253 0.2585 0.096 Uiso 1 1 calc R . .
H10C H 0.1262 -0.2073 0.2274 0.096 Uiso 1 1 calc R . .
C11 C 0.03811(16) -0.3558(4) 0.0879(3) 0.0492(18) Uani 1 1 d . . .
H11 H 0.0521 -0.3315 0.0722 0.059 Uiso 1 1 calc R . .
C12 C 0.00477(17) -0.3573(5) 0.0467(3) 0.076(3) Uani 1 1 d . . .
H12A H -0.0097 -0.3795 0.0611 0.114 Uiso 1 1 calc R . .
H12B H 0.0044 -0.3907 0.0180 0.114 Uiso 1 1 calc R . .
H12C H -0.0017 -0.3028 0.0345 0.114 Uiso 1 1 calc R . .
C13 C 0.05001(19) -0.4414(4) 0.1045(4) 0.072(2) Uani 1 1 d . . .
H13A H 0.0711 -0.4393 0.1317 0.108 Uiso 1 1 calc R . .
H13B H 0.0508 -0.4708 0.0751 0.108 Uiso 1 1 calc R . .
H13C H 0.0356 -0.4686 0.1173 0.108 Uiso 1 1 calc R . .
C14 C 0.14553(13) -0.2896(3) 0.0912(2) 0.0299(13) Uani 1 1 d . . .
C15 C 0.17490(14) -0.2805(3) 0.1318(2) 0.0320(13) Uani 1 1 d . . .
C16 C 0.20048(14) -0.3227(3) 0.1294(2) 0.0387(15) Uani 1 1 d . . .
H16 H 0.2204 -0.3191 0.1570 0.046 Uiso 1 1 calc R . .
C17 C 0.19721(15) -0.3700(4) 0.0872(3) 0.0431(16) Uani 1 1 d . . .
H17 H 0.2147 -0.3988 0.0862 0.052 Uiso 1 1 calc R . .
C18 C 0.16840(15) -0.3749(3) 0.0469(2) 0.0401(15) Uani 1 1 d . . .
H18 H 0.1666 -0.4056 0.0177 0.048 Uiso 1 1 calc R . .
C19 C 0.14180(14) -0.3360(3) 0.0479(2) 0.0340(14) Uani 1 1 d . . .
C20 C 0.10982(15) -0.3460(4) 0.0042(2) 0.0390(15) Uani 1 1 d . . .
H20 H 0.0971 -0.2972 0.0035 0.047 Uiso 1 1 calc R . .
C21 C 0.1115(2) -0.3542(5) -0.0485(3) 0.071(2) Uani 1 1 d . . .
H21A H 0.1238 -0.3100 -0.0539 0.107 Uiso 1 1 calc R . .
H21B H 0.0901 -0.3529 -0.0751 0.107 Uiso 1 1 calc R . .
H21C H 0.1215 -0.4051 -0.0504 0.107 Uiso 1 1 calc R . .
C22 C 0.09281(17) -0.4176(4) 0.0156(3) 0.066(2) Uani 1 1 d . . .
H22A H 0.1035 -0.4671 0.0132 0.099 Uiso 1 1 calc R . .
H22B H 0.0710 -0.4191 -0.0093 0.099 Uiso 1 1 calc R . .
H22C H 0.0930 -0.4125 0.0502 0.099 Uiso 1 1 calc R . .
C23 C 0.18026(14) -0.2259(3) 0.1774(2) 0.0370(15) Uani 1 1 d . . .
H23 H 0.1605 -0.1949 0.1704 0.044 Uiso 1 1 calc R . .
C24 C 0.20712(16) -0.1656(4) 0.1847(3) 0.061(2) Uani 1 1 d . . .
H24A H 0.2273 -0.1939 0.1967 0.092 Uiso 1 1 calc R . .
H24B H 0.2075 -0.1253 0.2101 0.092 Uiso 1 1 calc R . .
H24C H 0.2036 -0.1393 0.1520 0.092 Uiso 1 1 calc R . .
C25 C 0.18710(18) -0.2750(4) 0.2264(2) 0.056(2) Uani 1 1 d . . .
H25A H 0.1684 -0.3060 0.2232 0.084 Uiso 1 1 calc R . .
H25B H 0.1926 -0.2388 0.2558 0.084 Uiso 1 1 calc R . .
H25C H 0.2047 -0.3115 0.2315 0.084 Uiso 1 1 calc R . .
C26 C 0.14447(13) 0.0293(3) -0.0772(2) 0.0282(13) Uani 1 1 d . . .
H26 H 0.1447 0.0337 -0.1105 0.034 Uiso 1 1 calc R . .
C27 C 0.08731(13) 0.0433(4) -0.1080(2) 0.0353(15) Uani 1 1 d . . .
C28 C 0.07082(14) 0.1169(4) -0.1155(2) 0.0418(16) Uani 1 1 d . . .
C29 C 0.04037(16) 0.1194(5) -0.1521(2) 0.057(2) Uani 1 1 d . . .
H29 H 0.0287 0.1678 -0.1576 0.068 Uiso 1 1 calc R . .
C30 C 0.02668(17) 0.0528(7) -0.1806(3) 0.073(3) Uani 1 1 d . . .
H30 H 0.0056 0.0556 -0.2051 0.088 Uiso 1 1 calc R . .
C31 C 0.04297(18) -0.0172(5) -0.1741(2) 0.059(2) Uani 1 1 d . . .
H31 H 0.0334 -0.0618 -0.1951 0.071 Uiso 1 1 calc R . .
C32 C 0.07389(15) -0.0245(4) -0.1367(2) 0.0414(16) Uani 1 1 d . . .
C33 C 0.09129(18) -0.1023(4) -0.1311(2) 0.053(2) Uani 1 1 d . . .
H33 H 0.1103 -0.0996 -0.0984 0.063 Uiso 1 1 calc R . .
C34 C 0.10259(19) -0.1161(4) -0.1735(3) 0.057(2) Uani 1 1 d . . .
H34A H 0.0846 -0.1151 -0.2065 0.086 Uiso 1 1 calc R . .
H34B H 0.1130 -0.1683 -0.1688 0.086 Uiso 1 1 calc R . .
H34C H 0.1175 -0.0740 -0.1729 0.086 Uiso 1 1 calc R . .
C35 C 0.0713(2) -0.1752(5) -0.1272(3) 0.088(3) Uani 1 1 d . . .
H35A H 0.0529 -0.1809 -0.1594 0.132 Uiso 1 1 calc R . .
H35B H 0.0644 -0.1668 -0.0989 0.132 Uiso 1 1 calc R . .
H35C H 0.0841 -0.2239 -0.1209 0.132 Uiso 1 1 calc R . .
C36 C 0.08665(15) 0.1909(4) -0.0873(2) 0.0445(16) Uani 1 1 d . . .
H36 H 0.1023 0.1742 -0.0530 0.053 Uiso 1 1 calc R . .
C37 C 0.10477(18) 0.2313(4) -0.1163(3) 0.060(2) Uani 1 1 d . . .
H37A H 0.1207 0.1944 -0.1185 0.090 Uiso 1 1 calc R . .
H37B H 0.1150 0.2798 -0.0980 0.090 Uiso 1 1 calc R . .
H37C H 0.0901 0.2455 -0.1509 0.090 Uiso 1 1 calc R . .
C38 C 0.06411(19) 0.2517(5) -0.0783(3) 0.070(2) Uani 1 1 d . . .
H38A H 0.0509 0.2763 -0.1109 0.106 Uiso 1 1 calc R . .
H38B H 0.0764 0.2931 -0.0545 0.106 Uiso 1 1 calc R . .
H38C H 0.0507 0.2241 -0.0637 0.106 Uiso 1 1 calc R . .
C39 C 0.20078(13) 0.0182(3) -0.03547(19) 0.0277(12) Uani 1 1 d . . .
C40 C 0.22088(13) -0.0473(3) -0.0150(2) 0.0313(13) Uani 1 1 d . . .
C41 C 0.25180(14) -0.0427(4) -0.0118(2) 0.0396(15) Uani 1 1 d . . .
H41 H 0.2657 -0.0866 0.0014 0.048 Uiso 1 1 calc R . .
C42 C 0.26245(16) 0.0252(4) -0.0277(3) 0.0498(18) Uani 1 1 d . . .
H42 H 0.2834 0.0271 -0.0264 0.060 Uiso 1 1 calc R . .
C43 C 0.24279(14) 0.0905(4) -0.0455(2) 0.0398(15) Uani 1 1 d . . .
H43 H 0.2507 0.1375 -0.0552 0.048 Uiso 1 1 calc R . .
C44 C 0.21202(13) 0.0889(3) -0.0495(2) 0.0319(13) Uani 1 1 d . . .
C45 C 0.20827(15) -0.1212(4) 0.0027(2) 0.0394(15) Uani 1 1 d . . .
H45 H 0.1930 -0.1019 0.0174 0.047 Uiso 1 1 calc R . .
C46 C 0.19020(16) -0.1768(4) -0.0420(2) 0.0488(17) Uani 1 1 d . . .
H46A H 0.1733 -0.1468 -0.0682 0.073 Uiso 1 1 calc R . .
H46B H 0.1811 -0.2210 -0.0295 0.073 Uiso 1 1 calc R . .
H46C H 0.2046 -0.1982 -0.0568 0.073 Uiso 1 1 calc R . .
C47 C 0.23392(17) -0.1689(4) 0.0450(3) 0.0543(19) Uani 1 1 d . . .
H47A H 0.2243 -0.2151 0.0547 0.081 Uiso 1 1 calc R . .
H47B H 0.2439 -0.1345 0.0750 0.081 Uiso 1 1 calc R . .
H47C H 0.2498 -0.1873 0.0323 0.081 Uiso 1 1 calc R . .
C48 C 0.19194(14) 0.1643(3) -0.0664(2) 0.0318(13) Uani 1 1 d . . .
H48 H 0.1714 0.1534 -0.0634 0.038 Uiso 1 1 calc R . .
C49 C 0.20651(16) 0.2369(4) -0.0334(2) 0.0463(17) Uani 1 1 d . . .
H49A H 0.2126 0.2231 0.0028 0.069 Uiso 1 1 calc R . .
H49B H 0.1912 0.2807 -0.0425 0.069 Uiso 1 1 calc R . .
H49C H 0.2252 0.2538 -0.0393 0.069 Uiso 1 1 calc R . .
C50 C 0.18488(15) 0.1833(4) -0.1227(2) 0.0444(16) Uani 1 1 d . . .
H50A H 0.1714 0.2308 -0.1330 0.067 Uiso 1 1 calc R . .
H50B H 0.1740 0.1378 -0.1440 0.067 Uiso 1 1 calc R . .
H50C H 0.2047 0.1934 -0.1270 0.067 Uiso 1 1 calc R . .
C51 C 0.18896(13) 0.2222(3) 0.2017(2) 0.0281(13) Uani 1 1 d . . .
H51 H 0.2076 0.2488 0.2233 0.034 Uiso 1 1 calc R . .
C52 C 0.21481(12) 0.0928(3) 0.21976(19) 0.0250(12) Uani 1 1 d . . .
C53 C 0.23464(13) 0.0742(3) 0.1943(2) 0.0304(13) Uani 1 1 d . . .
C54 C 0.26082(14) 0.0248(3) 0.2204(2) 0.0359(14) Uani 1 1 d . . .
H54 H 0.2751 0.0120 0.2048 0.043 Uiso 1 1 calc R . .
C55 C 0.26589(15) -0.0047(4) 0.2678(2) 0.0419(16) Uani 1 1 d . . .
H55 H 0.2834 -0.0385 0.2846 0.050 Uiso 1 1 calc R . .
C56 C 0.24581(14) 0.0141(4) 0.2916(2) 0.0384(15) Uani 1 1 d . . .
H56 H 0.2499 -0.0069 0.3247 0.046 Uiso 1 1 calc R . .
C57 C 0.21979(13) 0.0627(3) 0.2687(2) 0.0317(13) Uani 1 1 d . . .
C58 C 0.19703(14) 0.0797(4) 0.2941(2) 0.0407(16) Uani 1 1 d . . .
H58 H 0.1799 0.1147 0.2707 0.049 Uiso 1 1 calc R . .
C59 C 0.2124(2) 0.1222(8) 0.3445(4) 0.144(6) Uani 1 1 d . . .
H59A H 0.1974 0.1267 0.3612 0.216 Uiso 1 1 calc R . .
H59B H 0.2190 0.1757 0.3386 0.216 Uiso 1 1 calc R . .
H59C H 0.2309 0.0917 0.3665 0.216 Uiso 1 1 calc R . .
C60 C 0.1825(3) 0.0049(6) 0.3032(6) 0.155(6) Uani 1 1 d . . .
H60A H 0.1751 -0.0276 0.2720 0.232 Uiso 1 1 calc R . .
H60B H 0.1646 0.0183 0.3123 0.232 Uiso 1 1 calc R . .
H60C H 0.1981 -0.0252 0.3312 0.232 Uiso 1 1 calc R . .
C61 C 0.22903(14) 0.1039(4) 0.1411(2) 0.0353(14) Uani 1 1 d . . .
H61 H 0.2085 0.1332 0.1285 0.042 Uiso 1 1 calc R . .
C62 C 0.22557(18) 0.0351(4) 0.1038(3) 0.060(2) Uani 1 1 d . . .
H62A H 0.2446 0.0021 0.1164 0.090 Uiso 1 1 calc R . .
H62B H 0.2225 0.0568 0.0701 0.090 Uiso 1 1 calc R . .
H62C H 0.2073 0.0024 0.1010 0.090 Uiso 1 1 calc R . .
C63 C 0.25420(16) 0.1638(4) 0.1415(3) 0.0558(19) Uani 1 1 d . . .
H63A H 0.2548 0.2086 0.1641 0.084 Uiso 1 1 calc R . .
H63B H 0.2492 0.1838 0.1066 0.084 Uiso 1 1 calc R . .
H63C H 0.2748 0.1374 0.1538 0.084 Uiso 1 1 calc R . .
C64 C 0.15876(13) 0.3455(3) 0.1794(2) 0.0321(14) Uani 1 1 d . . .
C65 C 0.15865(13) 0.3924(3) 0.1378(2) 0.0339(14) Uani 1 1 d . . .
C66 C 0.15293(14) 0.4734(3) 0.1392(2) 0.0418(16) Uani 1 1 d . . .
H66 H 0.1523 0.5063 0.1115 0.050 Uiso 1 1 calc R . .
C67 C 0.14814(15) 0.5077(4) 0.1805(3) 0.0468(18) Uani 1 1 d . . .
H67 H 0.1443 0.5635 0.1805 0.056 Uiso 1 1 calc R . .
C68 C 0.14898(16) 0.4615(4) 0.2212(3) 0.0529(19) Uani 1 1 d . . .
H68 H 0.1463 0.4860 0.2496 0.063 Uiso 1 1 calc R . .
C69 C 0.15368(16) 0.3793(4) 0.2212(3) 0.0426(16) Uani 1 1 d . . .
C70 C 0.1552(2) 0.3299(4) 0.2674(3) 0.071(3) Uani 1 1 d . . .
H70 H 0.1552 0.2723 0.2579 0.086 Uiso 1 1 calc R . .
C71 C 0.1264(3) 0.3437(5) 0.2799(4) 0.104(4) Uani 1 1 d . . .
H71A H 0.1243 0.4009 0.2855 0.156 Uiso 1 1 calc R . .
H71B H 0.1286 0.3140 0.3110 0.156 Uiso 1 1 calc R . .
H71C H 0.1075 0.3251 0.2514 0.156 Uiso 1 1 calc R . .
C72 C 0.1863(3) 0.3460(6) 0.3135(3) 0.100(3) Uani 1 1 d . . .
H72A H 0.2042 0.3355 0.3036 0.151 Uiso 1 1 calc R . .
H72B H 0.1877 0.3108 0.3419 0.151 Uiso 1 1 calc R . .
H72C H 0.1869 0.4018 0.3242 0.151 Uiso 1 1 calc R . .
C73 C 0.16592(16) 0.3543(3) 0.0958(2) 0.0415(16) Uani 1 1 d . . .
H73 H 0.1583 0.2978 0.0927 0.050 Uiso 1 1 calc R . .
C74 C 0.20141(18) 0.3513(4) 0.1098(3) 0.055(2) Uani 1 1 d . . .
H74A H 0.2091 0.4049 0.1067 0.083 Uiso 1 1 calc R . .
H74B H 0.2060 0.3147 0.0866 0.083 Uiso 1 1 calc R . .
H74C H 0.2119 0.3324 0.1451 0.083 Uiso 1 1 calc R . .
C75 C 0.1489(2) 0.3944(4) 0.0429(3) 0.065(2) Uani 1 1 d . . .
H75A H 0.1262 0.3967 0.0350 0.098 Uiso 1 1 calc R . .
H75B H 0.1526 0.3630 0.0165 0.098 Uiso 1 1 calc R . .
H75C H 0.1571 0.4486 0.0436 0.098 Uiso 1 1 calc R . .
C76 C 0.01133(14) -0.0838(4) 0.0748(3) 0.0463(17) Uani 1 1 d . . .
H76A H 0.0096 -0.1165 0.1028 0.056 Uiso 1 1 calc R . .
H76B H 0.0028 -0.1148 0.0426 0.056 Uiso 1 1 calc R . .
C77 C -0.00582(15) -0.0076(4) 0.0695(3) 0.0504(18) Uani 1 1 d . . .
H77A H -0.0248 -0.0146 0.0775 0.061 Uiso 1 1 calc R . .
H77B H -0.0122 0.0142 0.0344 0.061 Uiso 1 1 calc R . .
C78 C 0.01812(17) 0.0462(4) 0.1085(3) 0.062(2) Uani 1 1 d . . .
H78A H 0.0138 0.1033 0.0991 0.074 Uiso 1 1 calc R . .
H78B H 0.0184 0.0377 0.1432 0.074 Uiso 1 1 calc R . .
C79 C 0.04871(16) 0.0198(4) 0.1054(3) 0.0490(17) Uani 1 1 d . . .
H79A H 0.0541 0.0549 0.0818 0.059 Uiso 1 1 calc R . .
H79B H 0.0660 0.0225 0.1397 0.059 Uiso 1 1 calc R . .
C80 C 0.07966(19) 0.2710(4) 0.0553(3) 0.064(2) Uani 1 1 d . . .
H80A H 0.0609 0.2436 0.0305 0.077 Uiso 1 1 calc R . .
H80B H 0.0968 0.2688 0.0424 0.077 Uiso 1 1 calc R . .
C81 C 0.0720(2) 0.3574(5) 0.0638(4) 0.093(3) Uani 1 1 d . . .
H81A H 0.0910 0.3918 0.0742 0.112 Uiso 1 1 calc R . .
H81B H 0.0554 0.3800 0.0327 0.112 Uiso 1 1 calc R . .
C82 C 0.0607(3) 0.3477(6) 0.1060(5) 0.135(5) Uani 1 1 d . . .
H82A H 0.0683 0.3929 0.1303 0.161 Uiso 1 1 calc R . .
H82B H 0.0374 0.3476 0.0919 0.161 Uiso 1 1 calc R . .
C83 C 0.0725(2) 0.2741(5) 0.1318(4) 0.095(3) Uani 1 1 d . . .
H83A H 0.0549 0.2400 0.1316 0.114 Uiso 1 1 calc R . .
H83B H 0.0867 0.2842 0.1678 0.114 Uiso 1 1 calc R . .
C84 C -0.0038(2) 0.2899(6) 0.1425(4) 0.086(3) Uani 1 1 d . . .
H84 H -0.0076 0.2373 0.1289 0.103 Uiso 1 1 calc R . .
C85 C -0.0191(3) 0.3506(7) 0.1120(5) 0.104(4) Uani 1 1 d . . .
H85 H -0.0323 0.3411 0.0772 0.125 Uiso 1 1 calc R . .
C86 C -0.0151(3) 0.4277(7) 0.1319(5) 0.108(4) Uani 1 1 d . . .
H86 H -0.0269 0.4713 0.1123 0.130 Uiso 1 1 calc R . .
C87 C 0.0072(3) 0.4386(9) 0.1824(6) 0.125(4) Uani 1 1 d . . .
H87 H 0.0115 0.4914 0.1955 0.151 Uiso 1 1 calc R . .
C88 C 0.0230(4) 0.3752(9) 0.2138(6) 0.136(5) Uani 1 1 d . . .
H88 H 0.0373 0.3836 0.2481 0.163 Uiso 1 1 calc R . .
C89 C 0.0169(2) 0.2992(7) 0.1922(4) 0.090(3) Uani 1 1 d . . .
C90 C 0.0332(3) 0.2316(8) 0.2224(5) 0.153(6) Uani 1 1 d . . .
H90A H 0.0259 0.2226 0.2502 0.230 Uiso 1 1 calc R . .
H90B H 0.0559 0.2423 0.2369 0.230 Uiso 1 1 calc R . .
H90C H 0.0290 0.1840 0.2006 0.230 Uiso 1 1 calc R . .
C93 C 0.1453(3) 0.3921(6) -0.1799(4) 0.103(3) Uiso 1 1 d D . .
H93 H 0.1580 0.3667 -0.1950 0.124 Uiso 1 1 calc R . .
C92 C 0.1151(3) 0.3905(7) -0.2083(4) 0.128(4) Uiso 1 1 d D . .
H92 H 0.1061 0.3649 -0.2407 0.154 Uiso 1 1 calc R . .
C94 C 0.1621(3) 0.4241(8) -0.1317(5) 0.155(5) Uiso 1 1 d D . .
H94 H 0.1844 0.4208 -0.1157 0.186 Uiso 1 1 calc R . .
C96 C 0.1125(3) 0.4632(7) -0.1355(5) 0.142(5) Uiso 1 1 d D . .
H96 H 0.0999 0.4877 -0.1197 0.170 Uiso 1 1 calc R . .
C91 C 0.0979(4) 0.4310(11) -0.1849(7) 0.210(8) Uiso 1 1 d D . .
C95 C 0.1448(4) 0.4597(10) -0.1097(5) 0.211(8) Uiso 1 1 d D . .
H95 H 0.1545 0.4826 -0.0765 0.253 Uiso 1 1 calc R . .
C97 C 0.0652(4) 0.4265(16) -0.2058(9) 0.367(16) Uiso 1 1 d D . .
H97A H 0.0570 0.4548 -0.2387 0.550 Uiso 1 1 calc R . .
H97B H 0.0568 0.4512 -0.1824 0.550 Uiso 1 1 calc R . .
H97C H 0.0587 0.3703 -0.2112 0.550 Uiso 1 1 calc R . .
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'
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
N2 Bi1 N1 56.89(16) . . ?
N2 Bi1 Cl2 94.69(12) . . ?
N1 Bi1 Cl2 89.92(12) . . ?
N2 Bi1 O1 136.26(15) . . ?
N1 Bi1 O1 79.38(14) . . ?
Cl2 Bi1 O1 84.21(10) . . ?
N2 Bi1 Cl1 77.21(12) . . ?
N1 Bi1 Cl1 133.72(11) . . ?
Cl2 Bi1 Cl1 88.10(5) . . ?
O1 Bi1 Cl1 146.09(10) . . ?
N2 Bi1 Cl6 93.13(12) . . ?
N1 Bi1 Cl6 102.48(11) . . ?
Cl2 Bi1 Cl6 167.54(5) . . ?
O1 Bi1 Cl6 96.78(9) . . ?
Cl1 Bi1 Cl6 84.18(4) . . ?
Bi2 Cl1 Bi1 94.13(4) . . ?
C79 O1 C76 108.2(4) . . ?
C79 O1 Bi1 120.0(3) . . ?
C76 O1 Bi1 131.0(3) . . ?
C1 N1 C2 123.4(5) . . ?
C1 N1 Bi1 92.7(3) . . ?
C2 N1 Bi1 142.7(4) . . ?
N1 C1 N2 116.6(5) . . ?
N4 Bi2 N3 56.63(15) . . ?
N4 Bi2 Cl4 86.21(12) . . ?
N3 Bi2 Cl4 142.70(11) . . ?
N4 Bi2 Cl3 94.05(12) . . ?
N3 Bi2 Cl3 90.15(10) . . ?
Cl4 Bi2 Cl3 89.38(5) . . ?
N4 Bi2 Cl1 90.57(12) . . ?
N3 Bi2 Cl1 93.90(10) . . ?
Cl4 Bi2 Cl1 89.13(5) . . ?
Cl3 Bi2 Cl1 175.04(4) . . ?
N4 Bi2 Cl6 160.88(11) . . ?
N3 Bi2 Cl6 140.83(11) . . ?
Cl4 Bi2 Cl6 76.38(5) . . ?
Cl3 Bi2 Cl6 93.60(4) . . ?
Cl1 Bi2 Cl6 81.45(4) . . ?
C80 O2 C83 108.4(6) . . ?
C80 O2 Bi3 121.3(4) . . ?
C83 O2 Bi3 129.3(5) . . ?
C1 N2 C14 123.5(5) . . ?
C1 N2 Bi1 93.8(3) . . ?
C14 N2 Bi1 141.6(4) . . ?
C7 C2 C3 121.5(6) . . ?
C7 C2 N1 120.4(5) . . ?
C3 C2 N1 118.0(5) . . ?
N5 Bi3 N6 57.05(15) . . ?
N5 Bi3 Cl5 93.17(11) . . ?
N6 Bi3 Cl5 90.12(11) . . ?
N5 Bi3 O2 137.96(15) . . ?
N6 Bi3 O2 81.28(16) . . ?
Cl5 Bi3 O2 80.58(12) . . ?
N5 Bi3 Cl6 85.36(11) . . ?
N6 Bi3 Cl6 142.37(11) . . ?
Cl5 Bi3 Cl6 90.40(5) . . ?
O2 Bi3 Cl6 135.77(12) . . ?
N5 Bi3 Cl3 92.87(11) . . ?
N6 Bi3 Cl3 91.10(11) . . ?
Cl5 Bi3 Cl3 173.47(4) . . ?
O2 Bi3 Cl3 93.27(11) . . ?
Cl6 Bi3 Cl3 92.55(4) . . ?
Bi2 Cl3 Bi3 84.68(4) . . ?
C26 N3 C39 124.7(5) . . ?
C26 N3 Bi2 89.7(3) . . ?
C39 N3 Bi2 142.7(3) . . ?
C4 C3 C2 117.8(6) . . ?
C4 C3 C8 122.1(6) . . ?
C2 C3 C8 120.0(5) . . ?
C26 N4 C27 124.5(4) . . ?
C26 N4 Bi2 97.6(3) . . ?
C27 N4 Bi2 136.5(3) . . ?
C5 C4 C3 120.3(7) . . ?
C51 N5 C52 123.1(4) . . ?
C51 N5 Bi3 95.3(3) . . ?
C52 N5 Bi3 141.6(3) . . ?
C6 C5 C4 121.1(7) . . ?
Bi3 Cl6 Bi1 119.67(5) . . ?
Bi3 Cl6 Bi2 81.66(3) . . ?
Bi1 Cl6 Bi2 76.35(4) . . ?
C51 N6 C64 125.2(5) . . ?
C51 N6 Bi3 91.1(3) . . ?
C64 N6 Bi3 143.7(4) . . ?
C5 C6 C7 120.7(7) . . ?
C6 C7 C2 118.4(6) . . ?
C6 C7 C11 118.5(6) . . ?
C2 C7 C11 123.1(6) . . ?
C3 C8 C9 113.9(6) . . ?
C3 C8 C10 109.5(5) . . ?
C9 C8 C10 110.8(6) . . ?
C7 C11 C12 112.8(6) . . ?
C7 C11 C13 111.1(6) . . ?
C12 C11 C13 110.5(6) . . ?
C15 C14 C19 121.9(5) . . ?
C15 C14 N2 119.9(5) . . ?
C19 C14 N2 118.2(5) . . ?
C16 C15 C14 118.0(5) . . ?
C16 C15 C23 118.8(5) . . ?
C14 C15 C23 123.2(5) . . ?
C17 C16 C15 121.0(6) . . ?
C18 C17 C16 119.6(6) . . ?
C17 C18 C19 121.8(6) . . ?
C18 C19 C14 117.5(6) . . ?
C18 C19 C20 120.9(5) . . ?
C14 C19 C20 121.5(5) . . ?
C19 C20 C21 113.9(6) . . ?
C19 C20 C22 109.2(5) . . ?
C21 C20 C22 110.9(6) . . ?
C15 C23 C25 110.7(5) . . ?
C15 C23 C24 111.5(5) . . ?
C25 C23 C24 110.7(5) . . ?
N3 C26 N4 116.1(5) . . ?
C32 C27 C28 121.9(6) . . ?
C32 C27 N4 120.1(6) . . ?
C28 C27 N4 118.0(5) . . ?
C29 C28 C27 117.8(7) . . ?
C29 C28 C36 121.1(6) . . ?
C27 C28 C36 121.0(5) . . ?
C30 C29 C28 121.1(7) . . ?
C31 C30 C29 120.8(7) . . ?
C30 C31 C32 121.2(7) . . ?
C27 C32 C31 117.2(7) . . ?
C27 C32 C33 123.0(6) . . ?
C31 C32 C33 119.7(6) . . ?
C34 C33 C32 112.7(5) . . ?
C34 C33 C35 109.5(6) . . ?
C32 C33 C35 112.3(7) . . ?
C28 C36 C37 109.4(5) . . ?
C28 C36 C38 114.3(6) . . ?
C37 C36 C38 109.8(6) . . ?
C40 C39 C44 121.0(5) . . ?
C40 C39 N3 117.4(5) . . ?
C44 C39 N3 121.3(5) . . ?
C41 C40 C39 118.5(6) . . ?
C41 C40 C45 122.1(5) . . ?
C39 C40 C45 119.4(5) . . ?
C42 C41 C40 120.5(6) . . ?
C41 C42 C43 120.3(6) . . ?
C44 C43 C42 121.4(6) . . ?
C43 C44 C39 118.2(6) . . ?
C43 C44 C48 119.2(5) . . ?
C39 C44 C48 122.5(5) . . ?
C40 C45 C46 112.0(5) . . ?
C40 C45 C47 113.6(5) . . ?
C46 C45 C47 109.6(5) . . ?
C49 C48 C44 113.4(5) . . ?
C49 C48 C50 109.8(5) . . ?
C44 C48 C50 110.9(5) . . ?
N6 C51 N5 116.5(5) . . ?
C53 C52 C57 122.5(5) . . ?
C53 C52 N5 118.8(5) . . ?
C57 C52 N5 118.7(5) . . ?
C52 C53 C54 117.1(5) . . ?
C52 C53 C61 123.1(5) . . ?
C54 C53 C61 119.9(5) . . ?
C55 C54 C53 121.0(6) . . ?
C54 C55 C56 120.5(6) . . ?
C55 C56 C57 122.1(6) . . ?
C56 C57 C52 116.9(5) . . ?
C56 C57 C58 121.6(5) . . ?
C52 C57 C58 121.4(5) . . ?
C60 C58 C59 108.1(8) . . ?
C60 C58 C57 111.4(6) . . ?
C59 C58 C57 112.4(6) . . ?
C53 C61 C62 111.9(5) . . ?
C53 C61 C63 111.9(5) . . ?
C62 C61 C63 111.9(6) . . ?
C69 C64 C65 121.9(5) . . ?
C69 C64 N6 119.8(5) . . ?
C65 C64 N6 118.2(5) . . ?
C66 C65 C64 117.2(6) . . ?
C66 C65 C73 123.0(6) . . ?
C64 C65 C73 119.7(5) . . ?
C65 C66 C67 121.5(6) . . ?
C68 C67 C66 120.6(6) . . ?
C67 C68 C69 120.6(6) . . ?
C68 C69 C64 118.2(6) . . ?
C68 C69 C70 119.4(6) . . ?
C64 C69 C70 122.3(6) . . ?
C71 C70 C69 111.2(8) . . ?
C71 C70 C72 112.7(7) . . ?
C69 C70 C72 110.5(7) . . ?
C65 C73 C74 110.7(5) . . ?
C65 C73 C75 113.5(6) . . ?
C74 C73 C75 110.8(6) . . ?
O1 C76 C77 105.4(5) . . ?
C76 C77 C78 103.2(6) . . ?
C79 C78 C77 102.5(6) . . ?
O1 C79 C78 107.1(5) . . ?
O2 C80 C81 103.9(6) . . ?
C82 C81 C80 101.4(7) . . ?
C83 C82 C81 109.0(7) . . ?
C82 C83 O2 106.6(7) . . ?
C85 C84 C89 123.9(11) . . ?
C84 C85 C86 119.1(12) . . ?
C85 C86 C87 117.4(12) . . ?
C88 C87 C86 123.0(13) . . ?
C89 C88 C87 116.5(14) . . ?
C84 C89 C88 119.9(11) . . ?
C84 C89 C90 121.0(12) . . ?
C88 C89 C90 119.0(13) . . ?
C92 C93 C94 131.9(11) . . ?
C93 C92 C91 111.2(11) . . ?
C95 C94 C93 115.2(13) . . ?
C95 C96 C91 120.9(12) . . ?
C92 C91 C97 119.5(14) . . ?
C92 C91 C96 121.4(13) . . ?
C97 C91 C96 117.8(14) . . ?
C94 C95 C96 119.3(12) . . ?
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 N2 2.333(5) . ?
Bi1 N1 2.359(4) . ?
Bi1 Cl2 2.4892(17) . ?
Bi1 O1 2.624(4) . ?
Bi1 Cl1 2.7953(16) . ?
Bi1 Cl6 3.1874(17) . ?
Cl1 Bi2 2.7460(15) . ?
O1 C79 1.440(7) . ?
O1 C76 1.471(7) . ?
N1 C1 1.313(7) . ?
N1 C2 1.417(7) . ?
C1 N2 1.314(7) . ?
Bi2 N4 2.256(4) . ?
Bi2 N3 2.443(4) . ?
Bi2 Cl4 2.5876(15) . ?
Bi2 Cl3 2.6220(15) . ?
Bi2 Cl6 3.3731(16) . ?
O2 C80 1.419(8) . ?
O2 C83 1.438(9) . ?
O2 Bi3 2.574(4) . ?
N2 C14 1.434(7) . ?
C2 C7 1.403(8) . ?
C2 C3 1.412(8) . ?
Bi3 N5 2.291(4) . ?
Bi3 N6 2.392(4) . ?
Bi3 Cl5 2.4746(15) . ?
Bi3 Cl6 2.7504(15) . ?
Bi3 Cl3 3.3146(16) . ?
N3 C26 1.306(6) . ?
N3 C39 1.409(7) . ?
C3 C4 1.405(8) . ?
C3 C8 1.510(9) . ?
N4 C26 1.328(7) . ?
N4 C27 1.432(7) . ?
C4 C5 1.392(10) . ?
N5 C51 1.323(6) . ?
N5 C52 1.437(6) . ?
C5 C6 1.371(10) . ?
N6 C51 1.309(7) . ?
N6 C64 1.429(7) . ?
C6 C7 1.398(9) . ?
C7 C11 1.510(9) . ?
C8 C9 1.532(9) . ?
C8 C10 1.536(9) . ?
C11 C12 1.528(9) . ?
C11 C13 1.541(9) . ?
C14 C15 1.404(8) . ?
C14 C19 1.406(8) . ?
C15 C16 1.397(8) . ?
C15 C23 1.521(8) . ?
C16 C17 1.392(9) . ?
C17 C18 1.378(9) . ?
C18 C19 1.396(8) . ?
C19 C20 1.522(8) . ?
C20 C21 1.531(9) . ?
C20 C22 1.532(9) . ?
C23 C25 1.538(8) . ?
C23 C24 1.546(9) . ?
C27 C32 1.393(8) . ?
C27 C28 1.419(8) . ?
C28 C29 1.385(8) . ?
C28 C36 1.500(9) . ?
C29 C30 1.378(11) . ?
C30 C31 1.364(11) . ?
C31 C32 1.414(9) . ?
C32 C33 1.504(10) . ?
C33 C34 1.497(9) . ?
C33 C35 1.558(9) . ?
C36 C37 1.535(9) . ?
C36 C38 1.542(8) . ?
C39 C40 1.407(8) . ?
C39 C44 1.408(8) . ?
C40 C41 1.393(8) . ?
C40 C45 1.529(8) . ?
C41 C42 1.379(9) . ?
C42 C43 1.384(9) . ?
C43 C44 1.378(8) . ?
C44 C48 1.528(8) . ?
C45 C46 1.531(8) . ?
C45 C47 1.541(8) . ?
C48 C49 1.521(8) . ?
C48 C50 1.530(8) . ?
C52 C53 1.401(8) . ?
C52 C57 1.409(7) . ?
C53 C54 1.411(8) . ?
C53 C61 1.509(8) . ?
C54 C55 1.363(8) . ?
C55 C56 1.373(9) . ?
C56 C57 1.384(8) . ?
C57 C58 1.508(8) . ?
C58 C60 1.488(10) . ?
C58 C59 1.504(10) . ?
C61 C62 1.528(8) . ?
C61 C63 1.529(9) . ?
C64 C69 1.409(8) . ?
C64 C65 1.415(8) . ?
C65 C66 1.383(8) . ?
C65 C73 1.496(8) . ?
C66 C67 1.393(9) . ?
C67 C68 1.376(9) . ?
C68 C69 1.393(8) . ?
C69 C70 1.525(9) . ?
C70 C71 1.521(11) . ?
C70 C72 1.543(12) . ?
C73 C74 1.526(9) . ?
C73 C75 1.551(9) . ?
C76 C77 1.475(9) . ?
C77 C78 1.518(9) . ?
C78 C79 1.510(9) . ?
C80 C81 1.529(10) . ?
C81 C82 1.484(13) . ?
C82 C83 1.428(11) . ?
C84 C85 1.343(12) . ?
C84 C89 1.369(13) . ?
C85 C86 1.391(13) . ?
C86 C87 1.411(15) . ?
C87 C88 1.395(17) . ?
C88 C89 1.391(14) . ?
C89 C90 1.442(13) . ?
C93 C92 1.310(11) . ?
C93 C94 1.389(12) . ?
C92 C91 1.390(13) . ?
C94 C95 1.328(14) . ?
C96 C95 1.384(13) . ?
C96 C91 1.402(13) . ?
C91 C97 1.391(15) . ?
