#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306631.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_4306631
loop_
_publ_author_name
'Lihua Liu'
'Lev N. Zakharov'
'James A. Golen'
'Arnold L. Rheingold'
'Tracy A. Hanna'
_publ_section_title
;
Synthesis and Characterization of Bismuth(III) and Antimony(III) Calixarene
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11143
_journal_page_last               11153
_journal_paper_doi               10.1021/ic801445m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C46 H43 Bi O5'
_chemical_formula_weight         884.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.4170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0005(6)
_cell_length_b                   31.5851(18)
_cell_length_c                   11.2779(6)
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.20
_cell_volume                     3622.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector Bruker Apex'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30577
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    4.916
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15662
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                14593
_reflns_number_total             15662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801445m_si_001_1.cif
_cod_data_source_block           sad8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 1.091823(13) 0.376904(4) 0.714199(13) 0.01523(4) Uani 1 1 d . . .
O1 O 1.1675(3) 0.43652(8) 0.7128(3) 0.0194(6) Uani 1 1 d . . .
O2 O 0.9143(3) 0.39659(8) 0.5711(3) 0.0174(6) Uani 1 1 d . . .
O3 O 1.0360(3) 0.39379(8) 0.8675(3) 0.0185(6) Uani 1 1 d . . .
O4 O 1.0616(3) 0.28287(8) 0.8385(3) 0.0189(6) Uani 1 1 d . . .
O5 O 0.9401(3) 0.27317(8) 0.5426(3) 0.0208(7) Uani 1 1 d . . .
C1 C 1.2997(4) 0.44762(13) 0.7987(4) 0.0220(9) Uani 1 1 d . . .
C2 C 1.3976(4) 0.41633(15) 0.7801(4) 0.0272(10) Uani 1 1 d . . .
H2A H 1.3902 0.4173 0.6907 0.041 Uiso 1 1 calc R . .
H2B H 1.3778 0.3876 0.8006 0.041 Uiso 1 1 calc R . .
H2C H 1.4872 0.4240 0.8370 0.041 Uiso 1 1 calc R . .
C3 C 1.3245(5) 0.49201(14) 0.7638(5) 0.0309(11) Uani 1 1 d . . .
H3A H 1.2608 0.5114 0.7763 0.046 Uiso 1 1 calc R . .
H3B H 1.3149 0.4928 0.6738 0.046 Uiso 1 1 calc R . .
H3C H 1.4138 0.5007 0.8187 0.046 Uiso 1 1 calc R . .
C4 C 1.3088(5) 0.44669(15) 0.9359(4) 0.0283(11) Uani 1 1 d . . .
H4A H 1.2457 0.4668 0.9461 0.042 Uiso 1 1 calc R . .
H4B H 1.3980 0.4545 0.9936 0.042 Uiso 1 1 calc R . .
H4C H 1.2887 0.4181 0.9570 0.042 Uiso 1 1 calc R . .
C1A C 0.8014(3) 0.37312(13) 0.5350(3) 0.0155(8) Uani 1 1 d . . .
C2A C 0.7153(3) 0.37817(14) 0.5996(3) 0.0168(8) Uani 1 1 d . . .
C3A C 0.5934(4) 0.35922(13) 0.5506(4) 0.0224(9) Uani 1 1 d . . .
H3AA H 0.5337 0.3633 0.5922 0.027 Uiso 1 1 calc R . .
C4A C 0.5563(4) 0.33413(13) 0.4410(4) 0.0250(10) Uani 1 1 d . . .
H4AA H 0.4712 0.3217 0.4067 0.030 Uiso 1 1 calc R . .
C5A C 0.6440(4) 0.32752(13) 0.3832(4) 0.0225(9) Uani 1 1 d . . .
H5AA H 0.6194 0.3095 0.3104 0.027 Uiso 1 1 calc R . .
C6A C 0.7660(4) 0.34601(12) 0.4270(4) 0.0171(9) Uani 1 1 d . . .
C7A C 0.8567(4) 0.33882(13) 0.3545(4) 0.0208(9) Uani 1 1 d . . .
H7AA H 0.8193 0.3154 0.2928 0.025 Uiso 1 1 calc R . .
H7AB H 0.8540 0.3646 0.3037 0.025 Uiso 1 1 calc R . .
C1B C 0.9535(4) 0.36886(12) 0.9024(4) 0.0180(9) Uani 1 1 d . . .
C2B C 0.8163(4) 0.37282(13) 0.8402(4) 0.0191(8) Uani 1 1 d . . .
C3B C 0.7370(4) 0.34850(13) 0.8841(4) 0.0214(9) Uani 1 1 d . . .
H3BA H 0.6442 0.3512 0.8433 0.026 Uiso 1 1 calc R . .
C4B C 0.7884(4) 0.32067(14) 0.9850(4) 0.0229(10) Uani 1 1 d . . .
H4BA H 0.7325 0.3040 1.0128 0.028 Uiso 1 1 calc R . .
C5B C 0.9239(4) 0.31759(13) 1.0448(4) 0.0228(10) Uani 1 1 d . . .
H5BA H 0.9604 0.2990 1.1159 0.027 Uiso 1 1 calc R . .
C6B C 1.0072(4) 0.34058(12) 1.0046(4) 0.0183(9) Uani 1 1 d . . .
C7B C 0.7575(4) 0.40220(12) 0.7263(4) 0.0177(9) Uani 1 1 d . . .
H7BA H 0.8232 0.4240 0.7288 0.021 Uiso 1 1 calc R . .
H7BB H 0.6803 0.4168 0.7320 0.021 Uiso 1 1 calc R . .
C1C C 1.2382(4) 0.31967(13) 1.0040(4) 0.0195(9) Uani 1 1 d . . .
C2C C 1.1935(4) 0.29394(12) 0.8948(4) 0.0186(9) Uani 1 1 d . . .
C3C C 1.2762(4) 0.27958(13) 0.8340(4) 0.0194(9) Uani 1 1 d . . .
C4C C 1.4093(4) 0.28977(14) 0.8904(4) 0.0258(10) Uani 1 1 d . . .
H4CA H 1.4683 0.2798 0.8533 0.031 Uiso 1 1 calc R . .
C5C C 1.4558(4) 0.31431(15) 1.0000(4) 0.0289(11) Uani 1 1 d . . .
H5CA H 1.5469 0.3208 1.0382 0.035 Uiso 1 1 calc R . .
C6C C 1.3718(4) 0.32947(13) 1.0545(4) 0.0248(10) Uani 1 1 d . . .
H6CA H 1.4057 0.3470 1.1283 0.030 Uiso 1 1 calc R . .
C7C C 1.1547(4) 0.33706(14) 1.0742(4) 0.0223(9) Uani 1 1 d . . .
H7CA H 1.1713 0.3191 1.1507 0.027 Uiso 1 1 calc R . .
H7CB H 1.1883 0.3657 1.1057 0.027 Uiso 1 1 calc R . .
C1D C 1.1707(4) 0.28764(12) 0.5944(4) 0.0188(9) Uani 1 1 d . . .
C2D C 1.2643(4) 0.31217(13) 0.5715(4) 0.0218(9) Uani 1 1 d . . .
H2DA H 1.3549 0.3069 0.6197 0.026 Uiso 1 1 calc R . .
C3D C 1.2292(4) 0.34397(14) 0.4805(4) 0.0236(10) Uani 1 1 d . . .
H3DA H 1.2945 0.3599 0.4643 0.028 Uiso 1 1 calc R . .
C4D C 1.0964(4) 0.35222(13) 0.4131(4) 0.0190(9) Uani 1 1 d . . .
H4DA H 1.0717 0.3748 0.3528 0.023 Uiso 1 1 calc R . .
C5D C 0.9994(4) 0.32850(12) 0.4315(4) 0.0190(9) Uani 1 1 d . . .
C6D C 1.0380(4) 0.29509(12) 0.5211(4) 0.0172(9) Uani 1 1 d . . .
C7D C 1.2186(4) 0.25637(13) 0.7061(4) 0.0211(9) Uani 1 1 d . . .
H7DA H 1.1442 0.2385 0.7046 0.025 Uiso 1 1 calc R . .
H7DB H 1.2865 0.2377 0.6964 0.025 Uiso 1 1 calc R . .
C1E C 0.8957(4) 0.23064(13) 0.8222(4) 0.0221(9) Uani 1 1 d . . .
C2E C 0.7990(4) 0.25741(14) 0.7461(4) 0.0252(10) Uani 1 1 d . . .
H2EA H 0.8207 0.2855 0.7309 0.030 Uiso 1 1 calc R . .
C3E C 0.6694(5) 0.24362(15) 0.6914(5) 0.0316(11) Uani 1 1 d . . .
H3EA H 0.6029 0.2621 0.6378 0.038 Uiso 1 1 calc R . .
C4E C 0.6372(5) 0.20313(16) 0.7150(5) 0.0389(13) Uani 1 1 d . . .
H4EA H 0.5483 0.1939 0.6797 0.047 Uiso 1 1 calc R . .
C5E C 0.7342(5) 0.17616(16) 0.7898(5) 0.0388(13) Uani 1 1 d . . .
H5EA H 0.7124 0.1481 0.8051 0.047 Uiso 1 1 calc R . .
C6E C 0.8625(5) 0.18960(13) 0.8426(5) 0.0292(11) Uani 1 1 d . . .
H6EA H 0.9292 0.1707 0.8935 0.035 Uiso 1 1 calc R . .
C7E C 1.0357(4) 0.24400(13) 0.8900(4) 0.0242(10) Uani 1 1 d . . .
H7EA H 1.0545 0.2477 0.9825 0.029 Uiso 1 1 calc R . .
H7EB H 1.0946 0.2216 0.8811 0.029 Uiso 1 1 calc R . .
C1F C 0.8331(4) 0.22494(12) 0.3624(4) 0.0196(9) Uani 1 1 d . . .
C2F C 0.6982(4) 0.22300(14) 0.3240(5) 0.0284(11) Uani 1 1 d . . .
H2FA H 0.6594 0.2243 0.3861 0.034 Uiso 1 1 calc R . .
C3F C 0.6187(5) 0.21912(16) 0.1943(5) 0.0359(12) Uani 1 1 d . . .
H3FA H 0.5258 0.2182 0.1681 0.043 Uiso 1 1 calc R . .
C4F C 0.6745(5) 0.21664(14) 0.1043(4) 0.0312(11) Uani 1 1 d . . .
H4FA H 0.6201 0.2140 0.0160 0.037 Uiso 1 1 calc R . .
C5F C 0.8089(5) 0.21797(14) 0.1421(5) 0.0315(11) Uani 1 1 d . . .
H5FA H 0.8480 0.2160 0.0803 0.038 Uiso 1 1 calc R . .
C6F C 0.8873(4) 0.22220(13) 0.2722(4) 0.0257(10) Uani 1 1 d . . .
H6FA H 0.9802 0.2232 0.2984 0.031 Uiso 1 1 calc R . .
C7F C 0.9214(4) 0.22914(12) 0.5019(4) 0.0224(10) Uani 1 1 d . . .
H7FA H 0.8824 0.2135 0.5547 0.027 Uiso 1 1 calc R . .
H7FB H 1.0079 0.2163 0.5161 0.027 Uiso 1 1 calc R . .
Bi2 Bi 0.792674(14) 0.623128(4) 0.504516(14) 0.01796(4) Uani 1 1 d . . .
O1' O 0.7851(3) 0.68340(8) 0.5732(3) 0.0233(7) Uani 1 1 d . . .
O2' O 0.8720(3) 0.65018(8) 0.3801(3) 0.0222(7) Uani 1 1 d . . .
O3' O 0.5972(2) 0.62976(9) 0.3749(3) 0.0231(6) Uani 1 1 d . . .
O4' O 0.6751(3) 0.52387(8) 0.4047(3) 0.0205(6) Uani 1 1 d . . .
O5' O 0.9742(3) 0.52481(9) 0.4164(3) 0.0227(7) Uani 1 1 d . . .
C1' C 0.7345(4) 0.69062(13) 0.6709(4) 0.0252(10) Uani 1 1 d . . .
C2' C 0.8308(5) 0.67380(18) 0.7983(5) 0.0433(14) Uani 1 1 d . . .
H2'A H 0.8387 0.6430 0.7928 0.065 Uiso 1 1 calc R . .
H2'B H 0.7987 0.6806 0.8661 0.065 Uiso 1 1 calc R . .
H2'C H 0.9170 0.6869 0.8183 0.065 Uiso 1 1 calc R . .
C3' C 0.7216(7) 0.73808(16) 0.6785(6) 0.0564(18) Uani 1 1 d . . .
H3'A H 0.6593 0.7487 0.5960 0.085 Uiso 1 1 calc R . .
H3'B H 0.8076 0.7513 0.6982 0.085 Uiso 1 1 calc R . .
H3'C H 0.6894 0.7449 0.7461 0.085 Uiso 1 1 calc R . .
C4' C 0.6025(5) 0.66972(19) 0.6404(6) 0.0467(15) Uani 1 1 d . . .
H4'A H 0.5398 0.6804 0.5584 0.070 Uiso 1 1 calc R . .
H4'B H 0.5705 0.6762 0.7084 0.070 Uiso 1 1 calc R . .
H4'C H 0.6117 0.6390 0.6348 0.070 Uiso 1 1 calc R . .
C1A' C 0.8742(4) 0.62835(13) 0.2755(4) 0.0234(9) Uani 1 1 d . . .
C2A' C 0.7687(4) 0.63154(13) 0.1573(4) 0.0249(10) Uani 1 1 d . . .
C3A' C 0.7811(5) 0.61393(14) 0.0507(5) 0.0346(12) Uani 1 1 d . . .
H3AB H 0.7110 0.6172 -0.0303 0.042 Uiso 1 1 calc R . .
C4A' C 0.8913(5) 0.59185(15) 0.0576(5) 0.0370(13) Uani 1 1 d . . .
H4AB H 0.8975 0.5801 -0.0174 0.044 Uiso 1 1 calc R . .
C5A' C 0.9922(5) 0.58708(14) 0.1750(5) 0.0340(12) Uani 1 1 d . . .
H5AB H 1.0671 0.5710 0.1804 0.041 Uiso 1 1 calc R . .
C6A' C 0.9883(5) 0.60497(13) 0.2861(5) 0.0266(10) Uani 1 1 d . . .
C7A' C 1.1029(4) 0.59996(14) 0.4109(5) 0.0287(11) Uani 1 1 d . . .
H7AC H 1.1500 0.6274 0.4313 0.034 Uiso 1 1 calc R . .
H7AD H 1.1637 0.5791 0.3978 0.034 Uiso 1 1 calc R . .
C1B' C 0.5318(4) 0.60735(13) 0.2654(4) 0.0239(10) Uani 1 1 d . . .
C2B' C 0.5407(4) 0.61954(14) 0.1497(4) 0.0257(9) Uani 1 1 d . . .
C3B' C 0.4594(5) 0.59956(13) 0.0372(4) 0.0309(11) Uani 1 1 d . . .
H3BB H 0.4634 0.6078 -0.0422 0.037 Uiso 1 1 calc R . .
C4B' C 0.3733(5) 0.56803(15) 0.0386(5) 0.0363(12) Uani 1 1 d . . .
H4BB H 0.3185 0.5548 -0.0390 0.044 Uiso 1 1 calc R . .
C5B' C 0.3676(4) 0.55595(14) 0.1542(5) 0.0329(12) Uani 1 1 d . . .
H5BB H 0.3091 0.5339 0.1549 0.040 Uiso 1 1 calc R . .
C6B' C 0.4453(4) 0.57513(13) 0.2701(4) 0.0246(10) Uani 1 1 d . . .
C7B' C 0.6402(5) 0.65207(14) 0.1465(4) 0.0287(11) Uani 1 1 d . . .
H7BC H 0.6570 0.6723 0.2181 0.034 Uiso 1 1 calc R . .
H7BD H 0.6037 0.6682 0.0652 0.034 Uiso 1 1 calc R . .
C1C' C 0.5395(4) 0.55070(13) 0.5126(4) 0.0243(10) Uani 1 1 d . . .
C2C' C 0.6556(4) 0.53113(12) 0.5175(4) 0.0202(9) Uani 1 1 d . . .
C3C' C 0.7552(4) 0.51900(13) 0.6319(4) 0.0223(10) Uani 1 1 d . . .
C4C' C 0.7362(5) 0.52488(14) 0.7452(5) 0.0272(10) Uani 1 1 d . . .
H4CB H 0.8015 0.5160 0.8243 0.033 Uiso 1 1 calc R . .
C5C' C 0.6217(5) 0.54376(16) 0.7430(5) 0.0333(12) Uani 1 1 d . . .
H5CB H 0.6092 0.5477 0.8211 0.040 Uiso 1 1 calc R . .
C6C' C 0.5254(5) 0.55693(14) 0.6293(5) 0.0294(11) Uani 1 1 d . . .
H6CB H 0.4486 0.5704 0.6303 0.035 Uiso 1 1 calc R . .
C7C' C 0.4260(4) 0.56484(14) 0.3924(5) 0.0304(11) Uani 1 1 d . . .
H7CC H 0.3582 0.5424 0.3714 0.036 Uiso 1 1 calc R . .
H7CD H 0.3876 0.5903 0.4157 0.036 Uiso 1 1 calc R . .
C1D' C 0.9763(4) 0.53715(12) 0.6317(4) 0.0177(9) Uani 1 1 d . . .
C2D' C 1.0225(4) 0.56281(13) 0.7401(4) 0.0252(10) Uani 1 1 d . . .
H2DB H 1.0044 0.5550 0.8131 0.030 Uiso 1 1 calc R . .
C3D' C 1.0944(4) 0.59959(14) 0.7452(4) 0.0296(11) Uani 1 1 d . . .
H3DB H 1.1265 0.6163 0.8209 0.035 Uiso 1 1 calc R . .
C4D' C 1.1177(4) 0.61110(13) 0.6378(5) 0.0276(11) Uani 1 1 d . . .
H4DB H 1.1636 0.6367 0.6392 0.033 Uiso 1 1 calc R . .
C5D' C 1.0760(4) 0.58628(13) 0.5275(4) 0.0229(10) Uani 1 1 d . . .
C6D' C 1.0097(4) 0.54821(12) 0.5267(4) 0.0190(9) Uani 1 1 d . . .
C7D' C 0.8833(4) 0.50102(12) 0.6314(4) 0.0195(9) Uani 1 1 d . . .
H7DC H 0.8650 0.4832 0.5542 0.023 Uiso 1 1 calc R . .
H7DD H 0.9254 0.4830 0.7080 0.023 Uiso 1 1 calc R . .
C1E' C 0.6501(4) 0.47508(14) 0.2344(4) 0.0231(10) Uani 1 1 d . . .
C2E' C 0.6744(4) 0.50625(13) 0.1616(4) 0.0248(10) Uani 1 1 d . . .
H2EB H 0.6689 0.5351 0.1828 0.030 Uiso 1 1 calc R . .
C3E' C 0.7067(5) 0.49636(15) 0.0584(4) 0.0313(11) Uani 1 1 d . . .
H3EB H 0.7238 0.5183 0.0092 0.038 Uiso 1 1 calc R . .
C4E' C 0.7142(5) 0.45389(16) 0.0261(5) 0.0351(12) Uani 1 1 d . . .
H4EB H 0.7369 0.4469 -0.0447 0.042 Uiso 1 1 calc R . .
C5E' C 0.6887(5) 0.42249(16) 0.0973(5) 0.0372(13) Uani 1 1 d . . .
H5EB H 0.6923 0.3936 0.0751 0.045 Uiso 1 1 calc R . .
C6E' C 0.6573(4) 0.43293(14) 0.2021(5) 0.0292(11) Uani 1 1 d . . .
H6EB H 0.6407 0.4111 0.2519 0.035 Uiso 1 1 calc R . .
C7E' C 0.6130(4) 0.48473(13) 0.3454(4) 0.0263(10) Uani 1 1 d . . .
H7EC H 0.5163 0.4874 0.3159 0.032 Uiso 1 1 calc R . .
H7ED H 0.6418 0.4614 0.4086 0.032 Uiso 1 1 calc R . .
C1F' C 1.0960(4) 0.47008(13) 0.3573(4) 0.0204(9) Uani 1 1 d . . .
C2F' C 1.0507(5) 0.47160(18) 0.2243(5) 0.0389(13) Uani 1 1 d . . .
H2FB H 0.9638 0.4811 0.1762 0.047 Uiso 1 1 calc R . .
C3F' C 1.1305(5) 0.45945(19) 0.1620(5) 0.0441(15) Uani 1 1 d . . .
H3FB H 1.0979 0.4602 0.0709 0.053 Uiso 1 1 calc R . .
C4F' C 1.2574(5) 0.44610(14) 0.2299(5) 0.0310(11) Uani 1 1 d . . .
H4FB H 1.3129 0.4383 0.1863 0.037 Uiso 1 1 calc R . .
C5F' C 1.3021(5) 0.44419(15) 0.3589(5) 0.0347(12) Uani 1 1 d . . .
H5FB H 1.3891 0.4347 0.4064 0.042 Uiso 1 1 calc R . .
C6F' C 1.2218(5) 0.45596(15) 0.4229(5) 0.0309(12) Uani 1 1 d . . .
H6FB H 1.2546 0.4542 0.5138 0.037 Uiso 1 1 calc R . .
C7F' C 1.0073(4) 0.48006(13) 0.4272(4) 0.0244(10) Uani 1 1 d . . .
H7FC H 0.9257 0.4631 0.3907 0.029 Uiso 1 1 calc R . .
H7FD H 1.0518 0.4724 0.5188 0.029 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Bi1 O2 89.05(10) . . ?
O1 Bi1 O3 91.15(10) . . ?
O2 Bi1 O3 94.52(11) . . ?
C1 O1 Bi1 121.4(2) . . ?
C1A O2 Bi1 122.8(2) . . ?
C1B O3 Bi1 121.5(2) . . ?
C2C O4 C7E 111.4(3) . . ?
C6D O5 C7F 116.8(3) . . ?
O1 C1 C3 106.6(3) . . ?
O1 C1 C4 109.7(3) . . ?
C3 C1 C4 109.7(4) . . ?
O1 C1 C2 109.3(3) . . ?
C3 C1 C2 110.9(4) . . ?
C4 C1 C2 110.6(4) . . ?
O2 C1A C2A 119.9(3) . . ?
O2 C1A C6A 120.3(3) . . ?
C2A C1A C6A 119.7(3) . . ?
C3A C2A C1A 119.2(4) . . ?
C3A C2A C7B 119.6(3) . . ?
C1A C2A C7B 121.1(3) . . ?
C2A C3A C4A 121.0(4) . . ?
C5A C4A C3A 119.2(4) . . ?
C6A C5A C4A 122.2(4) . . ?
C5A C6A C1A 118.5(4) . . ?
C5A C6A C7A 119.5(4) . . ?
C1A C6A C7A 121.9(4) . . ?
C5D C7A C6A 118.1(3) . . ?
O3 C1B C6B 119.1(3) . . ?
O3 C1B C2B 120.6(4) . . ?
C6B C1B C2B 120.2(4) . . ?
C3B C2B C1B 118.3(4) . . ?
C3B C2B C7B 121.2(4) . . ?
C1B C2B C7B 120.5(3) . . ?
C4B C3B C2B 122.1(4) . . ?
C3B C4B C5B 118.3(4) . . ?
C6B C5B C4B 122.0(4) . . ?
C5B C6B C1B 119.0(4) . . ?
C5B C6B C7C 120.5(4) . . ?
C1B C6B C7C 120.4(4) . . ?
C2B C7B C2A 111.6(3) . . ?
C6C C1C C2C 116.8(4) . . ?
C6C C1C C7C 117.2(4) . . ?
C2C C1C C7C 125.9(4) . . ?
O4 C2C C1C 120.3(4) . . ?
O4 C2C C3C 116.9(4) . . ?
C1C C2C C3C 122.7(4) . . ?
C4C C3C C2C 117.7(4) . . ?
C4C C3C C7D 121.8(4) . . ?
C2C C3C C7D 120.3(4) . . ?
C5C C4C C3C 120.2(4) . . ?
C6C C5C C4C 120.8(4) . . ?
C5C C6C C1C 121.5(4) . . ?
C6B C7C C1C 119.7(4) . . ?
C2D C1D C6D 118.6(4) . . ?
C2D C1D C7D 117.8(4) . . ?
C6D C1D C7D 123.4(4) . . ?
C3D C2D C1D 121.7(4) . . ?
C2D C3D C4D 118.7(4) . . ?
C5D C4D C3D 121.8(4) . . ?
C4D C5D C6D 118.3(4) . . ?
C4D C5D C7A 119.3(4) . . ?
C6D C5D C7A 122.4(4) . . ?
O5 C6D C1D 121.5(4) . . ?
O5 C6D C5D 117.4(4) . . ?
C1D C6D C5D 120.8(4) . . ?
C3C C7D C1D 111.0(3) . . ?
C2E C1E C6E 119.2(4) . . ?
C2E C1E C7E 123.2(4) . . ?
C6E C1E C7E 117.6(4) . . ?
C1E C2E C3E 120.2(4) . . ?
C4E C3E C2E 120.0(5) . . ?
C5E C4E C3E 119.8(5) . . ?
C4E C5E C6E 120.2(5) . . ?
C5E C6E C1E 120.5(5) . . ?
O4 C7E C1E 111.1(3) . . ?
C6F C1F C2F 119.1(4) . . ?
C6F C1F C7F 119.6(4) . . ?
C2F C1F C7F 121.3(4) . . ?
C1F C2F C3F 120.2(4) . . ?
C4F C3F C2F 120.1(4) . . ?
C5F C4F C3F 120.0(4) . . ?
C4F C5F C6F 119.3(4) . . ?
C1F C6F C5F 121.3(4) . . ?
O5 C7F C1F 111.8(3) . . ?
O1' Bi2 O2' 87.83(11) . . ?
O1' Bi2 O3' 89.54(11) . . ?
O2' Bi2 O3' 94.05(11) . . ?
C1' O1' Bi2 121.2(2) . . ?
C1A' O2' Bi2 121.2(2) . . ?
C1B' O3' Bi2 128.6(2) . . ?
C2C' O4' C7E' 110.7(3) . . ?
C6D' O5' C7F' 118.2(3) . . ?
O1' C1' C3' 105.9(4) . . ?
O1' C1' C4' 112.2(4) . . ?
C3' C1' C4' 110.1(4) . . ?
O1' C1' C2' 109.7(4) . . ?
C3' C1' C2' 109.9(4) . . ?
C4' C1' C2' 109.0(4) . . ?
O2' C1A' C2A' 120.1(4) . . ?
O2' C1A' C6A' 119.5(4) . . ?
C2A' C1A' C6A' 120.2(4) . . ?
C3A' C2A' C1A' 118.7(4) . . ?
C3A' C2A' C7B' 120.1(4) . . ?
C1A' C2A' C7B' 121.1(4) . . ?
C2A' C3A' C4A' 122.3(5) . . ?
C5A' C4A' C3A' 118.8(5) . . ?
C4A' C5A' C6A' 122.2(5) . . ?
C5A' C6A' C1A' 117.7(5) . . ?
C5A' C6A' C7A' 120.0(4) . . ?
C1A' C6A' C7A' 122.3(4) . . ?
C6A' C7A' C5D' 118.2(4) . . ?
O3' C1B' C2B' 120.1(4) . . ?
O3' C1B' C6B' 118.1(4) . . ?
C2B' C1B' C6B' 121.5(4) . . ?
C3B' C2B' C1B' 118.4(4) . . ?
C3B' C2B' C7B' 120.3(4) . . ?
C1B' C2B' C7B' 121.2(4) . . ?
C4B' C3B' C2B' 121.4(5) . . ?
C3B' C4B' C5B' 119.3(4) . . ?
C4B' C5B' C6B' 122.1(4) . . ?
C5B' C6B' C1B' 117.3(4) . . ?
C5B' C6B' C7C' 120.8(4) . . ?
C1B' C6B' C7C' 121.5(4) . . ?
C2B' C7B' C2A' 111.6(3) . . ?
C6C' C1C' C2C' 116.9(4) . . ?
C6C' C1C' C7C' 116.8(4) . . ?
C2C' C1C' C7C' 126.3(4) . . ?
O4' C2C' C3C' 117.6(4) . . ?
O4' C2C' C1C' 119.6(4) . . ?
C3C' C2C' C1C' 122.8(4) . . ?
C4C' C3C' C2C' 118.5(4) . . ?
C4C' C3C' C7D' 121.3(4) . . ?
C2C' C3C' C7D' 120.2(4) . . ?
C3C' C4C' C5C' 119.9(5) . . ?
C6C' C5C' C4C' 121.1(5) . . ?
C5C' C6C' C1C' 120.8(4) . . ?
C6B' C7C' C1C' 121.7(4) . . ?
C2D' C1D' C6D' 117.9(4) . . ?
C2D' C1D' C7D' 117.1(4) . . ?
C6D' C1D' C7D' 124.7(4) . . ?
C3D' C2D' C1D' 122.2(4) . . ?
C4D' C3D' C2D' 118.4(4) . . ?
C3D' C4D' C5D' 121.9(4) . . ?
C4D' C5D' C6D' 118.7(4) . . ?
C4D' C5D' C7A' 120.5(4) . . ?
C6D' C5D' C7A' 120.7(4) . . ?
O5' C6D' C5D' 115.8(4) . . ?
O5' C6D' C1D' 123.6(4) . . ?
C5D' C6D' C1D' 120.5(4) . . ?
C3C' C7D' C1D' 109.9(3) . . ?
C2E' C1E' C6E' 119.1(4) . . ?
C2E' C1E' C7E' 122.3(4) . . ?
C6E' C1E' C7E' 118.5(4) . . ?
C1E' C2E' C3E' 121.0(4) . . ?
C2E' C3E' C4E' 119.8(4) . . ?
C5E' C4E' C3E' 119.7(5) . . ?
C4E' C5E' C6E' 119.9(5) . . ?
C1E' C6E' C5E' 120.5(5) . . ?
O4' C7E' C1E' 109.3(3) . . ?
C6F' C1F' C2F' 117.8(4) . . ?
C6F' C1F' C7F' 120.6(4) . . ?
C2F' C1F' C7F' 121.4(4) . . ?
C3F' C2F' C1F' 120.5(5) . . ?
C2F' C3F' C4F' 120.8(5) . . ?
C5F' C4F' C3F' 119.3(5) . . ?
C4F' C5F' C6F' 120.5(5) . . ?
C1F' C6F' C5F' 121.2(5) . . ?
O5' C7F' C1F' 110.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.061(3) . ?
Bi1 O2 2.098(3) . ?
Bi1 O3 2.112(3) . ?
O1 C1 1.450(5) . ?
O2 C1A 1.368(4) . ?
O3 C1B 1.367(4) . ?
O4 C2C 1.388(5) . ?
O4 C7E 1.433(5) . ?
O5 C6D 1.377(5) . ?
O5 C7F 1.455(5) . ?
C1 C3 1.509(6) . ?
C1 C4 1.512(6) . ?
C1 C2 1.534(6) . ?
C1A C2A 1.407(5) . ?
C1A C6A 1.416(5) . ?
C2A C3A 1.377(5) . ?
C2A C7B 1.525(5) . ?
C3A C4A 1.392(6) . ?
C4A C5A 1.371(6) . ?
C5A C6A 1.371(6) . ?
C6A C7A 1.529(5) . ?
C7A C5D 1.511(5) . ?
C1B C6B 1.399(5) . ?
C1B C2B 1.407(5) . ?
C2B C3B 1.388(5) . ?
C2B C7B 1.515(6) . ?
C3B C4B 1.377(6) . ?
C4B C5B 1.385(6) . ?
C5B C6B 1.374(6) . ?
C6B C7C 1.514(6) . ?
C1C C6C 1.394(6) . ?
C1C C2C 1.398(6) . ?
C1C C7C 1.526(6) . ?
C2C C3C 1.407(6) . ?
C3C C4C 1.394(6) . ?
C3C C7D 1.524(6) . ?
C4C C5C 1.381(6) . ?
C5C C6C 1.376(6) . ?
C1D C2D 1.389(6) . ?
C1D C6D 1.396(6) . ?
C1D C7D 1.528(6) . ?
C2D C3D 1.382(6) . ?
C3D C4D 1.390(6) . ?
C4D C5D 1.383(6) . ?
C5D C6D 1.410(6) . ?
C1E C2E 1.374(6) . ?
C1E C6E 1.389(6) . ?
C1E C7E 1.496(6) . ?
C2E C3E 1.390(6) . ?
C3E C4E 1.380(7) . ?
C4E C5E 1.374(7) . ?
C5E C6E 1.374(7) . ?
C1F C6F 1.364(6) . ?
C1F C2F 1.380(6) . ?
C1F C7F 1.507(6) . ?
C2F C3F 1.394(6) . ?
C3F C4F 1.373(7) . ?
C4F C5F 1.375(7) . ?
C5F C6F 1.396(6) . ?
Bi2 O1' 2.069(3) . ?
Bi2 O2' 2.096(3) . ?
Bi2 O3' 2.100(3) . ?
O1' C1' 1.429(5) . ?
O2' C1A' 1.375(5) . ?
O3' C1B' 1.366(5) . ?
O4' C2C' 1.387(5) . ?
O4' C7E' 1.447(5) . ?
O5' C6D' 1.370(5) . ?
O5' C7F' 1.453(5) . ?
C1' C3' 1.511(6) . ?
C1' C4' 1.510(7) . ?
C1' C2' 1.520(6) . ?
C1A' C2A' 1.397(6) . ?
C1A' C6A' 1.421(6) . ?
C2A' C3A' 1.377(6) . ?
C2A' C7B' 1.518(6) . ?
C3A' C4A' 1.375(7) . ?
C4A' C5A' 1.374(7) . ?
C5A' C6A' 1.390(6) . ?
C6A' C7A' 1.497(6) . ?
C7A' C5D' 1.516(6) . ?
C1B' C2B' 1.399(6) . ?
C1B' C6B' 1.408(6) . ?
C2B' C3B' 1.394(6) . ?
C2B' C7B' 1.511(6) . ?
C3B' C4B' 1.379(7) . ?
C4B' C5B' 1.383(7) . ?
C5B' C6B' 1.397(6) . ?
C6B' C7C' 1.509(6) . ?
C1C' C6C' 1.397(6) . ?
C1C' C2C' 1.401(6) . ?
C1C' C7C' 1.518(6) . ?
C2C' C3C' 1.391(6) . ?
C3C' C4C' 1.384(6) . ?
C3C' C7D' 1.521(6) . ?
C4C' C5C' 1.386(7) . ?
C5C' C6C' 1.380(7) . ?
C1D' C2D' 1.391(6) . ?
C1D' C6D' 1.412(6) . ?
C1D' C7D' 1.531(6) . ?
C2D' C3D' 1.394(6) . ?
C3D' C4D' 1.379(7) . ?
C4D' C5D' 1.393(6) . ?
C5D' C6D' 1.405(6) . ?
C1E' C2E' 1.372(6) . ?
C1E' C6E' 1.391(6) . ?
C1E' C7E' 1.488(6) . ?
C2E' C3E' 1.376(6) . ?
C3E' C4E' 1.401(7) . ?
C4E' C5E' 1.371(7) . ?
C5E' C6E' 1.391(7) . ?
C1F' C6F' 1.371(6) . ?
C1F' C2F' 1.389(6) . ?
C1F' C7F' 1.504(6) . ?
C2F' C3F' 1.372(7) . ?
C3F' C4F' 1.378(7) . ?
C4F' C5F' 1.348(7) . ?
C5F' C6F' 1.387(6) . ?
