#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001555.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_7001555
loop_
_publ_author_name
'Mendoza-Espinosa, Daniel'
'Rheingold, Arnold L.'
'Hanna, Tracy A.'
_publ_section_title
;
 Synthesis of bismuth and antimony complexes of the
 “larger” calix[n]arenes (n = 6--8); from mononuclear to
 tetranuclear complexes
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5226
_journal_page_last               5238
_journal_paper_doi               10.1039/b903947c
_journal_year                    2009
_chemical_formula_moiety         'C132 H162 Bi2 O12, 2(C4 H10 O)'
_chemical_formula_sum            'C140 H182 Bi2 O14'
_chemical_formula_weight         2506.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.870(3)
_cell_angle_beta                 107.174(3)
_cell_angle_gamma                94.819(3)
_cell_formula_units_Z            1
_cell_length_a                   14.536(3)
_cell_length_b                   16.592(3)
_cell_length_c                   17.299(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3399.9(11)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.1403
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23002
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.8168
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         6.137
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         11845
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0612
_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)+(0.0678P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                7937
_reflns_number_total             11845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903947c.txt
_cod_data_source_block           tcu107m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               7001555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.50016(2) 0.53455(2) 0.40688(2) 0.03030(12) Uani 1 1 d . . .
O1 O 0.6275(4) 0.5960(4) 0.3910(4) 0.0385(14) Uani 1 1 d . . .
C1 C 0.6791(6) 0.5480(6) 0.3379(6) 0.033(2) Uani 1 1 d . . .
O2 O 0.5402(4) 0.4092(4) 0.3508(4) 0.0343(14) Uani 1 1 d . . .
C2 C 0.7836(6) 0.5834(6) 0.3747(6) 0.035(2) Uani 1 1 d . . .
O3 O 0.4132(4) 0.4386(4) 0.4557(4) 0.0290(13) Uani 1 1 d . . .
C3 C 0.8366(6) 0.5336(7) 0.3199(7) 0.043(2) Uani 1 1 d . . .
H3A H 0.9065 0.5563 0.3453 0.051 Uiso 1 1 calc R . .
C4 C 0.7925(6) 0.4540(7) 0.2318(7) 0.041(2) Uani 1 1 d . . .
O4 O 0.3023(4) 0.6837(4) 0.5307(5) 0.0511(17) Uani 1 1 d . . .
H4A H 0.3216 0.7411 0.5517 0.077 Uiso 1 1 calc R . .
O5 O 0.5467(5) 0.8525(5) 0.5370(5) 0.061(2) Uani 1 1 d . . .
H5A H 0.5969 0.8321 0.5360 0.092 Uiso 1 1 calc R . .
C5 C 0.6890(6) 0.4236(6) 0.1959(6) 0.034(2) Uani 1 1 d . . .
H5B H 0.6560 0.3699 0.1352 0.041 Uiso 1 1 calc R . .
O6 O 0.7010(5) 0.7860(4) 0.5079(5) 0.0603(19) Uani 1 1 d . . .
H6A H 0.6566 0.8145 0.5088 0.090 Uiso 1 1 calc R . .
C6 C 0.6325(6) 0.4702(6) 0.2470(6) 0.032(2) Uani 1 1 d . . .
C7 C 0.8501(7) 0.3992(9) 0.1707(7) 0.059(3) Uani 1 1 d . . .
C8 C 0.9630(7) 0.4314(9) 0.2294(8) 0.083(4) Uani 1 1 d . . .
H8A H 0.9973 0.3963 0.1895 0.124 Uiso 1 1 calc R . .
H8B H 0.9752 0.4199 0.2811 0.124 Uiso 1 1 calc R . .
H8C H 0.9875 0.4984 0.2545 0.124 Uiso 1 1 calc R . .
C9 C 0.8317(8) 0.4219(10) 0.0910(8) 0.089(4) Uani 1 1 d . . .
H9\A H 0.8660 0.3879 0.0504 0.133 Uiso 1 1 calc R . .
H9\B H 0.8570 0.4893 0.1186 0.133 Uiso 1 1 calc R . .
H9\C H 0.7607 0.4027 0.0539 0.133 Uiso 1 1 calc R . .
C10 C 0.8140(9) 0.2916(8) 0.1272(8) 0.077(4) Uani 1 1 d . . .
H10A H 0.8506 0.2595 0.0884 0.116 Uiso 1 1 calc R . .
H10B H 0.7433 0.2699 0.0884 0.116 Uiso 1 1 calc R . .
H10C H 0.8254 0.2778 0.1773 0.116 Uiso 1 1 calc R . .
C11 C 0.5197(5) 0.4330(6) 0.1959(6) 0.031(2) Uani 1 1 d . . .
H11A H 0.5014 0.4263 0.1335 0.037 Uiso 1 1 calc R . .
H11B H 0.4886 0.4796 0.2315 0.037 Uiso 1 1 calc R . .
C12 C 0.4776(6) 0.3377(6) 0.1830(6) 0.033(2) Uani 1 1 d . . .
C13 C 0.4289(6) 0.2573(6) 0.0944(6) 0.037(2) Uani 1 1 d . . .
H13A H 0.4227 0.2612 0.0407 0.045 Uiso 1 1 calc R . .
C14 C 0.3883(6) 0.1703(6) 0.0820(6) 0.040(2) Uani 1 1 d . A .
C15 C 0.3966(6) 0.1699(6) 0.1634(6) 0.038(2) Uani 1 1 d . . .
H15A H 0.3695 0.1128 0.1573 0.046 Uiso 1 1 calc R . .
C16 C 0.4423(5) 0.2482(6) 0.2531(6) 0.0270(18) Uani 1 1 d . . .
C17 C 0.4872(6) 0.3338(6) 0.2630(6) 0.0293(19) Uani 1 1 d . . .
C18 C 0.3326(9) 0.0852(8) -0.0171(7) 0.073(4) Uani 1 1 d . . .
C19 C 0.424(3) 0.055(2) -0.057(2) 0.072(13) Uiso 0.37(3) 1 d P A 5
H19A H 0.3954 0.0013 -0.1206 0.108 Uiso 0.37(3) 1 calc PR A 5
H19B H 0.4702 0.0395 -0.0160 0.108 Uiso 0.37(3) 1 calc PR A 5
H19C H 0.4589 0.1082 -0.0562 0.108 Uiso 0.37(3) 1 calc PR A 5
C19A C 0.3660(17) 0.0847(15) -0.0875(15) 0.082(8) Uiso 0.63(3) 1 d P A 6
H19D H 0.3224 0.1085 -0.1214 0.124 Uiso 0.63(3) 1 calc PR A 6
H19E H 0.3646 0.0206 -0.1316 0.124 Uiso 0.63(3) 1 calc PR A 6
H19F H 0.4336 0.1245 -0.0572 0.124 Uiso 0.63(3) 1 calc PR A 6
C20 C 0.3016(11) -0.0053(8) -0.0186(9) 0.107(5) Uani 1 1 d . A .
H20A H 0.2673 -0.0569 -0.0835 0.160 Uiso 1 1 calc R . .
H20B H 0.2573 0.0025 0.0153 0.160 Uiso 1 1 calc R . .
H20C H 0.3604 -0.0194 0.0116 0.160 Uiso 1 1 calc R . .
C21 C 0.2350(14) 0.1028(12) -0.0615(12) 0.184(10) Uani 1 1 d . A .
H21A H 0.2493 0.1596 -0.0639 0.276 Uiso 1 1 calc R . .
H21B H 0.1949 0.1106 -0.0237 0.276 Uiso 1 1 calc R . .
H21C H 0.1988 0.0494 -0.1251 0.276 Uiso 1 1 calc R . .
C22 C 0.4344(6) 0.2488(6) 0.3383(6) 0.032(2) Uani 1 1 d . . .
H22A H 0.4906 0.2968 0.3957 0.038 Uiso 1 1 calc R . .
H22B H 0.4355 0.1870 0.3319 0.038 Uiso 1 1 calc R . .
C23 C 0.3361(6) 0.2710(6) 0.3438(6) 0.0282(19) Uani 1 1 d . . .
C24 C 0.2490(6) 0.1998(6) 0.2881(6) 0.032(2) Uani 1 1 d . . .
H24A H 0.2532 0.1372 0.2554 0.038 Uiso 1 1 calc R . .
C25 C 0.1564(6) 0.2158(6) 0.2782(6) 0.038(2) Uani 1 1 d . . .
C26 C 0.1520(6) 0.3088(6) 0.3257(6) 0.034(2) Uani 1 1 d . . .
H26A H 0.0891 0.3215 0.3161 0.041 Uiso 1 1 calc R . .
C27 C 0.2355(6) 0.3829(6) 0.3859(6) 0.0275(19) Uani 1 1 d . . .
C28 C 0.3286(5) 0.3638(6) 0.3954(6) 0.030(2) Uani 1 1 d . . .
C29 C 0.0597(7) 0.1336(7) 0.2128(7) 0.052(3) Uani 1 1 d . . .
C30 C -0.0140(8) 0.1485(8) 0.2630(9) 0.081(4) Uani 1 1 d . . .
H30A H -0.0261 0.2102 0.2809 0.121 Uiso 1 1 calc R . .
H30B H 0.0139 0.1447 0.3191 0.121 Uiso 1 1 calc R . .
H30C H -0.0764 0.1000 0.2207 0.121 Uiso 1 1 calc R . .
C31 C 0.0790(8) 0.0373(7) 0.1867(10) 0.095(5) Uani 1 1 d . . .
H31A H 0.1253 0.0270 0.1547 0.142 Uiso 1 1 calc R . .
H31B H 0.0167 -0.0115 0.1452 0.142 Uiso 1 1 calc R . .
H31C H 0.1073 0.0349 0.2437 0.142 Uiso 1 1 calc R . .
C32 C 0.0140(8) 0.1352(9) 0.1215(8) 0.093(5) Uani 1 1 d . . .
H32A H -0.0002 0.1957 0.1367 0.140 Uiso 1 1 calc R . .
H32B H -0.0474 0.0851 0.0801 0.140 Uiso 1 1 calc R . .
H32C H 0.0607 0.1256 0.0899 0.140 Uiso 1 1 calc R . .
C33 C 0.2312(6) 0.4838(6) 0.4349(6) 0.034(2) Uani 1 1 d . . .
H33A H 0.2799 0.5169 0.5002 0.041 Uiso 1 1 calc R . .
H33B H 0.1648 0.4856 0.4371 0.041 Uiso 1 1 calc R . .
C34 C 0.2529(6) 0.5361(6) 0.3860(6) 0.031(2) Uani 1 1 d . . .
C35 C 0.2356(6) 0.4858(6) 0.2902(6) 0.034(2) Uani 1 1 d . . .
H35A H 0.2125 0.4195 0.2565 0.041 Uiso 1 1 calc R . .
C36 C 0.2517(7) 0.5315(7) 0.2421(7) 0.041(2) Uani 1 1 d . . .
C37 C 0.2900(7) 0.6287(7) 0.2961(7) 0.050(3) Uani 1 1 d . . .
H37A H 0.3058 0.6602 0.2667 0.060 Uiso 1 1 calc R . .
C38 C 0.3067(6) 0.6828(6) 0.3927(7) 0.042(2) Uani 1 1 d . . .
C39 C 0.2864(6) 0.6344(6) 0.4372(6) 0.036(2) Uani 1 1 d . . .
C40 C 0.2187(7) 0.4795(7) 0.1361(7) 0.050(3) Uani 1 1 d . . .
C41 C 0.2046(11) 0.3726(8) 0.0924(8) 0.096(5) Uani 1 1 d . . .
H41A H 0.1570 0.3481 0.1104 0.144 Uiso 1 1 calc R . .
H41B H 0.2681 0.3602 0.1151 0.144 Uiso 1 1 calc R . .
H41C H 0.1799 0.3419 0.0241 0.144 Uiso 1 1 calc R . .
C42 C 0.1186(7) 0.4963(9) 0.0943(8) 0.079(4) Uani 1 1 d . . .
H42A H 0.0693 0.4732 0.1116 0.119 Uiso 1 1 calc R . .
H42B H 0.0967 0.4629 0.0259 0.119 Uiso 1 1 calc R . .
H42C H 0.1266 0.5634 0.1187 0.119 Uiso 1 1 calc R . .
C43 C 0.2947(8) 0.5146(9) 0.1047(7) 0.074(4) Uani 1 1 d . . .
H43A H 0.3589 0.5053 0.1310 0.111 Uiso 1 1 calc R . .
H43B H 0.3015 0.5812 0.1270 0.111 Uiso 1 1 calc R . .
H43C H 0.2712 0.4791 0.0362 0.111 Uiso 1 1 calc R . .
C44 C 0.3400(7) 0.7902(6) 0.4471(7) 0.052(3) Uani 1 1 d . . .
H44A H 0.2805 0.8142 0.4438 0.062 Uiso 1 1 calc R . .
H44B H 0.3779 0.8125 0.5137 0.062 Uiso 1 1 calc R . .
C45 C 0.4036(8) 0.8327(6) 0.4128(7) 0.050(3) Uani 1 1 d . . .
C46 C 0.3631(9) 0.8423(7) 0.3370(8) 0.062(3) Uani 1 1 d . . .
H46A H 0.2932 0.8228 0.3061 0.074 Uiso 1 1 calc R . .
C47 C 0.4180(11) 0.8790(8) 0.3027(9) 0.074(4) Uani 1 1 d . B .
C48 C 0.5238(11) 0.9087(7) 0.3528(9) 0.070(4) Uani 1 1 d . . .
H48A H 0.5636 0.9330 0.3304 0.084 Uiso 1 1 calc R . .
C49 C 0.5717(9) 0.9040(7) 0.4331(8) 0.056(3) Uani 1 1 d . . .
C50 C 0.5084(8) 0.8607(6) 0.4596(7) 0.049(3) Uani 1 1 d . . .
C51 C 0.3712(13) 0.8839(9) 0.2121(10) 0.100(5) Uani 1 1 d D . .
C52 C 0.3899(14) 0.8091(11) 0.1333(10) 0.137(7) Uani 1 1 d . B .
H52A H 0.3578 0.8104 0.0763 0.206 Uiso 1 1 calc R . .
H52B H 0.3629 0.7481 0.1236 0.206 Uiso 1 1 calc R . .
H52C H 0.4611 0.8195 0.1482 0.206 Uiso 1 1 calc R . .
C53 C 0.299(2) 0.942(2) 0.228(2) 0.083(10) Uiso 0.463(19) 1 d P B 1
H53A H 0.3353 1.0079 0.2707 0.125 Uiso 0.463(19) 1 calc PR B 1
H53B H 0.2599 0.9229 0.2565 0.125 Uiso 0.463(19) 1 calc PR B 1
H53C H 0.2557 0.9323 0.1686 0.125 Uiso 0.463(19) 1 calc PR B 1
C53A C 0.2503(16) 0.8338(17) 0.1610(16) 0.078(8) Uiso 0.537(19) 1 d P B 2
H53D H 0.2355 0.7848 0.1746 0.117 Uiso 0.537(19) 1 calc PR B 2
H53E H 0.2293 0.8062 0.0933 0.117 Uiso 0.537(19) 1 calc PR B 2
H53F H 0.2150 0.8810 0.1853 0.117 Uiso 0.537(19) 1 calc PR B 2
C54 C 0.452(2) 0.9644(17) 0.222(2) 0.086(10) Uiso 0.463(19) 1 d PD B 3
H54A H 0.5185 0.9685 0.2603 0.129 Uiso 0.463(19) 1 calc PR B 3
H54B H 0.4371 1.0248 0.2516 0.129 Uiso 0.463(19) 1 calc PR B 3
H54C H 0.4501 0.9483 0.1596 0.129 Uiso 0.463(19) 1 calc PR B 3
C54A C 0.385(2) 0.973(2) 0.226(2) 0.123(12) Uiso 0.537(19) 1 d P B 4
H54D H 0.4557 1.0040 0.2564 0.185 Uiso 0.537(19) 1 calc PR B 4
H54E H 0.3512 1.0081 0.2666 0.185 Uiso 0.537(19) 1 calc PR B 4
H54F H 0.3576 0.9689 0.1660 0.185 Uiso 0.537(19) 1 calc PR B 4
C55 C 0.6818(8) 0.9460(7) 0.4892(8) 0.066(3) Uani 1 1 d . . .
H55A H 0.6950 0.9617 0.5542 0.079 Uiso 1 1 calc R . .
H55B H 0.7009 1.0053 0.4913 0.079 Uiso 1 1 calc R . .
C56 C 0.7483(8) 0.8840(7) 0.4524(7) 0.053(3) Uani 1 1 d . . .
C57 C 0.8039(8) 0.9028(8) 0.4069(7) 0.065(3) Uani 1 1 d . . .
H57A H 0.7969 0.9526 0.3956 0.078 Uiso 1 1 calc R . .
C58 C 0.8698(8) 0.8502(8) 0.3772(7) 0.057(3) Uani 1 1 d . . .
C59 C 0.8793(7) 0.7778(7) 0.3970(7) 0.051(3) Uani 1 1 d . . .
H59A H 0.9239 0.7419 0.3790 0.061 Uiso 1 1 calc R . .
C60 C 0.8252(7) 0.7576(6) 0.4421(6) 0.042(2) Uani 1 1 d . . .
C61 C 0.7593(7) 0.8084(6) 0.4673(6) 0.046(3) Uani 1 1 d . . .
C62 C 0.9263(9) 0.8655(9) 0.3215(9) 0.071(3) Uani 1 1 d . . .
C63 C 0.9291(13) 0.9626(10) 0.3294(12) 0.129(6) Uani 1 1 d . . .
H63A H 0.8615 0.9669 0.3057 0.193 Uiso 1 1 calc R . .
H63B H 0.9647 0.9691 0.2923 0.193 Uiso 1 1 calc R . .
H63C H 0.9630 1.0126 0.3950 0.193 Uiso 1 1 calc R . .
C64 C 1.0353(10) 0.8678(11) 0.3628(10) 0.114(5) Uani 1 1 d . . .
H64A H 1.0394 0.8081 0.3590 0.170 Uiso 1 1 calc R . .
H64B H 1.0652 0.9187 0.4284 0.170 Uiso 1 1 calc R . .
H64C H 1.0707 0.8779 0.3272 0.170 Uiso 1 1 calc R . .
C65 C 0.8760(10) 0.7910(11) 0.2202(9) 0.110(5) Uani 1 1 d . . .
H65A H 0.8074 0.7932 0.1971 0.166 Uiso 1 1 calc R . .
H65B H 0.8773 0.7296 0.2129 0.166 Uiso 1 1 calc R . .
H65C H 0.9106 0.8016 0.1842 0.166 Uiso 1 1 calc R . .
C66 C 0.8353(7) 0.6778(6) 0.4617(6) 0.044(2) Uani 1 1 d . . .
H66A H 0.9062 0.6814 0.4880 0.053 Uiso 1 1 calc R . .
H66B H 0.8071 0.6855 0.5089 0.053 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'
Bi Bi -4.1077 10.2566 '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'
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
O2 Bi1 O3 87.9(2) . 2_666 ?
O2 Bi1 O1 86.6(2) . . ?
O3 Bi1 O1 93.9(2) 2_666 . ?
O2 Bi1 O3 76.64(18) . . ?
O3 Bi1 O3 67.3(2) 2_666 . ?
O1 Bi1 O3 154.91(19) . . ?
C1 O1 Bi1 126.8(5) . . ?
O1 C1 C6 122.7(7) . . ?
O1 C1 C2 118.3(8) . . ?
C6 C1 C2 118.8(8) . . ?
C17 O2 Bi1 123.7(5) . . ?
C3 C2 C1 118.1(8) . . ?
C3 C2 C66 120.0(7) . . ?
C1 C2 C66 121.2(8) . . ?
C28 O3 Bi1 121.7(4) . 2_666 ?
C28 O3 Bi1 124.6(4) . . ?
Bi1 O3 Bi1 112.7(2) 2_666 . ?
C4 C3 C2 123.9(8) . . ?
C4 C3 H3A 118.1 . . ?
C2 C3 H3A 118.1 . . ?
C3 C4 C5 116.4(8) . . ?
C3 C4 C7 124.2(8) . . ?
C5 C4 C7 119.3(9) . . ?
C39 O4 H4A 109.5 . . ?
C50 O5 H5A 109.5 . . ?
C4 C5 C6 122.3(8) . . ?
C4 C5 H5B 118.9 . . ?
C6 C5 H5B 118.9 . . ?
C61 O6 H6A 109.5 . . ?
C1 C6 C5 120.3(7) . . ?
C1 C6 C11 123.4(7) . . ?
C5 C6 C11 116.3(8) . . ?
C8 C7 C10 108.5(9) . . ?
C8 C7 C4 111.1(9) . . ?
C10 C7 C4 111.7(8) . . ?
C8 C7 C9 108.7(9) . . ?
C10 C7 C9 109.8(10) . . ?
C4 C7 C9 107.0(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9\A 109.5 . . ?
C7 C9 H9\B 109.5 . . ?
H9\A C9 H9\B 109.5 . . ?
C7 C9 H9\C 109.5 . . ?
H9\A C9 H9\C 109.5 . . ?
H9\B C9 H9\C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 113.8(7) . . ?
C6 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C6 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C17 C12 C13 119.8(8) . . ?
C17 C12 C11 118.2(8) . . ?
C13 C12 C11 122.0(7) . . ?
C12 C13 C14 122.3(8) . . ?
C12 C13 H13A 118.8 . . ?
C14 C13 H13A 118.8 . . ?
C15 C14 C13 116.1(8) . . ?
C15 C14 C18 123.8(8) . . ?
C13 C14 C18 120.0(8) . . ?
C16 C15 C14 124.0(8) . . ?
C16 C15 H15A 118.0 . . ?
C14 C15 H15A 118.0 . . ?
C15 C16 C17 118.2(8) . . ?
C15 C16 C22 121.9(7) . . ?
C17 C16 C22 119.5(7) . . ?
O2 C17 C12 121.4(7) . . ?
O2 C17 C16 119.1(7) . . ?
C12 C17 C16 119.4(8) . . ?
C19A C18 C20 121.2(13) . . ?
C19A C18 C14 114.6(11) . . ?
C20 C18 C14 113.4(9) . . ?
C19A C18 C21 90.2(15) . . ?
C20 C18 C21 104.9(11) . . ?
C14 C18 C21 108.4(11) . . ?
C19A C18 C19 41.7(12) . . ?
C20 C18 C19 95.8(16) . . ?
C14 C18 C19 103.2(13) . . ?
C21 C18 C19 130.7(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C23 107.3(6) . . ?
C16 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
C16 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
C24 C23 C28 117.6(7) . . ?
C24 C23 C22 119.3(7) . . ?
C28 C23 C22 122.6(7) . . ?
C25 C24 C23 123.1(8) . . ?
C25 C24 H24A 118.5 . . ?
C23 C24 H24A 118.5 . . ?
C24 C25 C26 117.4(8) . . ?
C24 C25 C29 121.5(8) . . ?
C26 C25 C29 121.0(8) . . ?
C27 C26 C25 122.7(8) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C27 C28 118.1(8) . . ?
C26 C27 C33 122.9(7) . . ?
C28 C27 C33 118.8(7) . . ?
O3 C28 C27 118.3(7) . . ?
O3 C28 C23 120.9(7) . . ?
C27 C28 C23 120.8(7) . . ?
C31 C29 C30 108.8(9) . . ?
C31 C29 C32 108.4(10) . . ?
C30 C29 C32 109.7(9) . . ?
C31 C29 C25 112.7(8) . . ?
C30 C29 C25 109.1(8) . . ?
C32 C29 C25 108.1(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C34 113.0(7) . . ?
C27 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C27 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C39 120.0(8) . . ?
C35 C34 C33 120.1(7) . . ?
C39 C34 C33 119.8(8) . . ?
C34 C35 C36 121.8(8) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C37 C36 C35 116.6(8) . . ?
C37 C36 C40 121.0(9) . . ?
C35 C36 C40 122.0(9) . . ?
C36 C37 C38 123.6(9) . . ?
C36 C37 H37A 118.2 . . ?
C38 C37 H37A 118.2 . . ?
C37 C38 C39 117.8(8) . . ?
C37 C38 C44 121.7(8) . . ?
C39 C38 C44 120.4(8) . . ?
O4 C39 C34 120.1(8) . . ?
O4 C39 C38 119.8(8) . . ?
C34 C39 C38 120.1(8) . . ?
C36 C40 C41 112.6(8) . . ?
C36 C40 C42 108.8(8) . . ?
C41 C40 C42 108.1(10) . . ?
C36 C40 C43 111.9(8) . . ?
C41 C40 C43 107.3(9) . . ?
C42 C40 C43 108.0(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C38 115.4(8) . . ?
C45 C44 H44A 108.4 . . ?
C38 C44 H44A 108.4 . . ?
C45 C44 H44B 108.4 . . ?
C38 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C50 118.9(10) . . ?
C46 C45 C44 122.2(10) . . ?
C50 C45 C44 119.0(9) . . ?
C45 C46 C47 124.0(12) . . ?
C45 C46 H46A 118.0 . . ?
C47 C46 H46A 118.0 . . ?
C46 C47 C48 115.9(11) . . ?
C46 C47 C51 123.5(13) . . ?
C48 C47 C51 120.5(12) . . ?
C49 C48 C47 124.0(11) . . ?
C49 C48 H48A 118.0 . . ?
C47 C48 H48A 118.0 . . ?
C48 C49 C50 115.5(11) . . ?
C48 C49 C55 121.7(10) . . ?
C50 C49 C55 122.8(10) . . ?
O5 C50 C45 117.5(9) . . ?
O5 C50 C49 120.7(10) . . ?
C45 C50 C49 121.6(9) . . ?
C54A C51 C52 119.3(18) . . ?
C54A C51 C53 55.4(16) . . ?
C52 C51 C53 139.7(17) . . ?
C54A C51 C47 114.9(17) . . ?
C52 C51 C47 109.7(11) . . ?
C53 C51 C47 107.0(14) . . ?
C54A C51 C54 38.9(15) . . ?
C52 C51 C54 91.6(15) . . ?
C53 C51 C54 94.3(16) . . ?
C47 C51 C54 105.2(15) . . ?
C54A C51 C53A 107.5(19) . . ?
C52 C51 C53A 92.0(14) . . ?
C53 C51 C53A 59.4(15) . . ?
C47 C51 C53A 110.8(13) . . ?
C54 C51 C53A 140.0(16) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C54A H54D 109.5 . . ?
C51 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C51 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C49 C55 C56 115.7(9) . . ?
C49 C55 H55A 108.3 . . ?
C56 C55 H55A 108.3 . . ?
C49 C55 H55B 108.3 . . ?
C56 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C57 C56 C61 117.6(10) . . ?
C57 C56 C55 121.3(9) . . ?
C61 C56 C55 121.0(9) . . ?
C56 C57 C58 122.4(10) . . ?
C56 C57 H57A 118.8 . . ?
C58 C57 H57A 118.8 . . ?
C57 C58 C59 116.8(9) . . ?
C57 C58 C62 123.2(10) . . ?
C59 C58 C62 119.9(10) . . ?
C60 C59 C58 122.1(10) . . ?
C60 C59 H59A 119.0 . . ?
C58 C59 H59A 119.0 . . ?
C61 C60 C59 119.4(9) . . ?
C61 C60 C66 119.3(8) . . ?
C59 C60 C66 121.3(9) . . ?
C60 C61 O6 120.1(8) . . ?
C60 C61 C56 121.6(8) . . ?
O6 C61 C56 118.2(9) . . ?
C65 C62 C64 112.7(12) . . ?
C65 C62 C58 109.2(9) . . ?
C64 C62 C58 110.1(10) . . ?
C65 C62 C63 107.9(12) . . ?
C64 C62 C63 104.9(11) . . ?
C58 C62 C63 112.1(10) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2 C66 C60 112.0(7) . . ?
C2 C66 H66A 109.2 . . ?
C60 C66 H66A 109.2 . . ?
C2 C66 H66B 109.2 . . ?
C60 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
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 O2 2.063(6) . ?
Bi1 O3 2.141(5) 2_666 ?
Bi1 O1 2.188(5) . ?
Bi1 O3 2.529(5) . ?
O1 C1 1.366(9) . ?
C1 C6 1.388(11) . ?
C1 C2 1.409(11) . ?
O2 C17 1.356(9) . ?
C2 C3 1.408(12) . ?
C2 C66 1.488(11) . ?
O3 C28 1.384(9) . ?
O3 Bi1 2.141(5) 2_666 ?
C3 C4 1.370(12) . ?
C3 H3A 0.9400 . ?
C4 C5 1.389(11) . ?
C4 C7 1.549(13) . ?
O4 C39 1.360(10) . ?
O4 H4A 0.8300 . ?
O5 C50 1.367(11) . ?
O5 H5A 0.8300 . ?
C5 C6 1.397(11) . ?
C5 H5B 0.9400 . ?
O6 C61 1.375(10) . ?
O6 H6A 0.8300 . ?
C6 C11 1.521(10) . ?
C7 C8 1.539(13) . ?
C7 C10 1.543(15) . ?
C7 C9 1.549(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9\A 0.9700 . ?
C9 H9\B 0.9700 . ?
C9 H9\C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.534(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C17 1.381(11) . ?
C12 C13 1.385(11) . ?
C13 C14 1.404(12) . ?
C13 H13A 0.9400 . ?
C14 C15 1.380(12) . ?
C14 C18 1.521(12) . ?
C15 C16 1.377(11) . ?
C15 H15A 0.9400 . ?
C16 C17 1.422(11) . ?
C16 C22 1.507(11) . ?
C18 C19A 1.43(2) . ?
C18 C20 1.518(16) . ?
C18 C21 1.52(2) . ?
C18 C19 1.67(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.524(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.376(10) . ?
C23 C28 1.407(11) . ?
C24 C25 1.371(11) . ?
C24 H24A 0.9400 . ?
C25 C26 1.386(12) . ?
C25 C29 1.553(12) . ?
C26 C27 1.369(10) . ?
C26 H26A 0.9400 . ?
C27 C28 1.395(10) . ?
C27 C33 1.500(11) . ?
C29 C31 1.522(14) . ?
C29 C30 1.534(13) . ?
C29 C32 1.536(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.537(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.389(11) . ?
C34 C39 1.394(11) . ?
C35 C36 1.415(12) . ?
C35 H35A 0.9400 . ?
C36 C37 1.384(13) . ?
C36 C40 1.506(12) . ?
C37 C38 1.406(13) . ?
C37 H37A 0.9400 . ?
C38 C39 1.413(12) . ?
C38 C44 1.522(12) . ?
C40 C41 1.534(15) . ?
C40 C42 1.535(13) . ?
C40 C43 1.548(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 C45 1.519(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.360(13) . ?
C45 C50 1.412(14) . ?
C46 C47 1.377(16) . ?
C46 H46A 0.9400 . ?
C47 C48 1.429(17) . ?
C47 C51 1.558(16) . ?
C48 C49 1.400(15) . ?
C48 H48A 0.9400 . ?
C49 C50 1.420(13) . ?
C49 C55 1.501(15) . ?
C51 C54A 1.36(3) . ?
C51 C52 1.470(18) . ?
C51 C53 1.48(3) . ?
C51 C54 1.616(17) . ?
C51 C53A 1.65(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A H53E 0.9700 . ?
C53A H53F 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C54A H54E 0.9700 . ?
C54A H54F 0.9700 . ?
C55 C56 1.521(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 C57 1.390(13) . ?
C56 C61 1.406(13) . ?
C57 C58 1.398(14) . ?
C57 H57A 0.9400 . ?
C58 C59 1.402(13) . ?
C58 C62 1.524(13) . ?
C59 C60 1.381(12) . ?
C59 H59A 0.9400 . ?
C60 C61 1.363(13) . ?
C60 C66 1.520(12) . ?
C62 C65 1.484(16) . ?
C62 C64 1.523(17) . ?
C62 C63 1.548(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
