#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001559.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_7001559
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         'C154 H188 Bi4 O16,2(C6H14),5.5 (C4 H10 O2)'
_chemical_formula_sum            'C188 H271 Bi4 O27'
_chemical_formula_weight         3799.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.4290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5399(13)
_cell_length_b                   30.330(2)
_cell_length_c                   34.753(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     18055(2)
_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      100(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART APEX CCD Detector'
_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  0.0954
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            154751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         0.90
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7672
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.342
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1932
_refine_ls_number_reflns         42061
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+254.2055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                30358
_reflns_number_total             42061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903947c.txt
_cod_data_source_block           tcu121
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7001559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Bi4 Bi 1.08976(2) 0.671596(11) 0.211859(10) 0.013 Uani 1 1 d . . .
O1 O 0.9133(4) 0.5431(2) 0.23618(19) 0.015 Uani 1 1 d . . .
C1 C 0.8648(5) 0.5072(3) 0.2285(3) 0.012 Uani 1 1 d . . .
Bi2 Bi 0.88994(2) 0.680864(11) 0.211865(10) 0.013 Uani 1 1 d . . .
O2 O 0.8504(4) 0.6194(2) 0.17694(19) 0.015 Uani 1 1 d . . .
C2 C 0.8955(5) 0.4647(3) 0.2376(3) 0.018 Uani 1 1 d . . .
Bi1 Bi 0.96602(2) 0.572486(11) 0.190581(10) 0.01257(7) Uani 1 1 d . . .
O3 O 0.8860(4) 0.7152(2) 0.15542(18) 0.0147(14) Uani 1 1 d . . .
C3 C 0.8456(6) 0.4283(3) 0.2301(3) 0.018(2) Uani 1 1 d . . .
H3A H 0.8669 0.3997 0.2361 0.022 Uiso 1 1 calc R . .
Bi3 Bi 0.98933(2) 0.776841(11) 0.180854(10) 0.01310(8) Uani 1 1 d . . .
O4 O 0.9135(4) 0.7991(2) 0.21822(19) 0.0159(14) Uani 1 1 d . . .
C4 C 0.7660(6) 0.4323(3) 0.2142(3) 0.019(2) Uani 1 1 d . . .
O5 O 0.8912(4) 0.6699(2) 0.2968(2) 0.0225(16) Uani 1 1 d . . .
H5A H 0.9077 0.6449 0.3051 0.034 Uiso 1 1 calc R . .
C5 C 0.7374(6) 0.4744(3) 0.2071(3) 0.020(2) Uani 1 1 d . . .
H5B H 0.6827 0.4782 0.1981 0.023 Uiso 1 1 calc R . .
O6 O 0.9396(4) 0.5963(2) 0.3386(2) 0.0232(16) Uani 1 1 d . . .
H6A H 0.9598 0.5761 0.3275 0.035 Uiso 1 1 calc R . .
C6 C 0.7844(5) 0.5117(3) 0.2124(3) 0.016(2) Uani 1 1 d . . .
O7 O 1.0002(4) 0.5313(2) 0.30662(19) 0.0192(15) Uani 1 1 d . . .
H7A H 0.9793 0.5486 0.3202 0.029 Uiso 1 1 calc R . .
C7 C 0.7129(5) 0.3919(3) 0.2083(3) 0.017(2) Uani 1 1 d . . .
O8 O 1.0449(4) 0.6322(2) 0.15905(19) 0.0176(14) Uani 1 1 d . . .
C8 C 0.6716(7) 0.3877(4) 0.2417(4) 0.033(3) Uani 1 1 d . . .
H8A H 0.7101 0.3840 0.2665 0.049 Uiso 1 1 calc R . .
H8B H 0.6370 0.3620 0.2373 0.049 Uiso 1 1 calc R . .
H8C H 0.6407 0.4144 0.2431 0.049 Uiso 1 1 calc R . .
O9 O 1.0980(4) 0.7296(2) 0.1717(2) 0.0172(14) Uani 1 1 d . . .
C9 C 0.7583(6) 0.3492(3) 0.2047(3) 0.026(2) Uani 1 1 d . . .
H9A H 0.7982 0.3447 0.2289 0.039 Uiso 1 1 calc R . .
H9B H 0.7834 0.3515 0.1822 0.039 Uiso 1 1 calc R . .
H9C H 0.7221 0.3241 0.2008 0.039 Uiso 1 1 calc R . .
O10 O 1.0778(4) 0.8124(2) 0.22395(19) 0.0145(14) Uani 1 1 d . . .
C10 C 0.6506(6) 0.3975(4) 0.1698(4) 0.030(3) Uani 1 1 d . . .
H10A H 0.6203 0.4244 0.1714 0.045 Uiso 1 1 calc R . .
H10B H 0.6155 0.3720 0.1661 0.045 Uiso 1 1 calc R . .
H10C H 0.6762 0.3997 0.1475 0.045 Uiso 1 1 calc R . .
O11 O 1.0521(4) 0.8262(2) 0.2941(2) 0.0200(15) Uani 1 1 d . . .
H11A H 1.0815 0.8095 0.3100 0.030 Uiso 1 1 calc R . .
C11 C 0.7494(5) 0.5563(3) 0.1990(3) 0.017(2) Uani 1 1 d . . .
H11B H 0.6947 0.5572 0.2022 0.021 Uiso 1 1 calc R . .
H11C H 0.7788 0.5796 0.2160 0.021 Uiso 1 1 calc R . .
O12 O 1.1365(4) 0.7633(2) 0.3355(2) 0.0220(16) Uani 1 1 d . . .
H12A H 1.1076 0.7817 0.3213 0.033 Uiso 1 1 calc R . .
C12 C 0.7512(6) 0.5657(3) 0.1567(3) 0.018(2) Uani 1 1 d . . .
C13 C 0.7058(6) 0.5408(3) 0.1258(3) 0.018(2) Uani 1 1 d . . .
H13A H 0.6710 0.5192 0.1320 0.022 Uiso 1 1 calc R . .
O13 O 1.1609(4) 0.6896(2) 0.2971(2) 0.0224(16) Uani 1 1 d . . .
H13B H 1.1473 0.7149 0.3028 0.034 Uiso 1 1 calc R . .
C14 C 0.7100(6) 0.5467(3) 0.0866(3) 0.021(2) Uani 1 1 d . . .
O14 O 1.0736(4) 0.5535(2) 0.22962(19) 0.0156(14) Uani 1 1 d . . .
C15 C 0.7615(6) 0.5790(3) 0.0785(3) 0.018(2) Uani 1 1 d . . .
H15A H 0.7656 0.5835 0.0520 0.022 Uiso 1 1 calc R . .
O15 O 0.9873(4) 0.6346(2) 0.22228(18) 0.0136(13) Uani 1 1 d . . .
C16 C 0.8069(5) 0.6046(3) 0.1078(3) 0.017(2) Uani 1 1 d . . .
O16 O 1.0002(4) 0.7188(2) 0.21838(18) 0.0137(13) Uani 1 1 d . . .
C17 C 0.8004(5) 0.5974(3) 0.1478(3) 0.016(2) Uani 1 1 d . . .
O17 O 0.9517(4) 0.8625(2) 0.1513(2) 0.0218(16) Uani 1 1 d . . .
C18 C 0.6553(6) 0.5214(4) 0.0535(3) 0.024(2) Uani 1 1 d . . .
O18 O 0.9215(5) 0.8060(2) 0.0862(2) 0.0277(17) Uani 1 1 d . . .
C19 C 0.6505(8) 0.4729(4) 0.0651(4) 0.049(4) Uani 1 1 d . . .
H19A H 0.6331 0.4710 0.0900 0.074 Uiso 1 1 calc R . .
H19B H 0.7020 0.4593 0.0682 0.074 Uiso 1 1 calc R . .
H19C H 0.6131 0.4575 0.0445 0.074 Uiso 1 1 calc R . .
O19 O 0.9496(4) 0.5297(2) 0.1003(2) 0.0266(17) Uani 1 1 d . . .
C20 C 0.6824(7) 0.5236(4) 0.0147(3) 0.036(3) Uani 1 1 d . . .
H20A H 0.6856 0.5545 0.0069 0.055 Uiso 1 1 calc R . .
H20B H 0.6452 0.5078 -0.0057 0.055 Uiso 1 1 calc R . .
H20C H 0.7340 0.5099 0.0181 0.055 Uiso 1 1 calc R . .
O20 O 0.9770(4) 0.4824(2) 0.17006(19) 0.0163(14) Uani 1 1 d . . .
C21 C 0.5740(7) 0.5420(4) 0.0472(4) 0.040(3) Uani 1 1 d . . .
H21A H 0.5766 0.5730 0.0396 0.060 Uiso 1 1 calc R . .
H21B H 0.5550 0.5402 0.0717 0.060 Uiso 1 1 calc R . .
H21C H 0.5382 0.5260 0.0263 0.060 Uiso 1 1 calc R . .
O21 O 0.7621(6) 0.9604(4) 0.1647(4) 0.069(3) Uani 1 1 d . . .
C22 C 0.8576(5) 0.6414(3) 0.0986(3) 0.016(2) Uani 1 1 d . . .
H22A H 0.8744 0.6350 0.0738 0.020 Uiso 1 1 calc R . .
H22B H 0.9049 0.6441 0.1200 0.020 Uiso 1 1 calc R . .
O22 O 0.8836(12) 1.0203(8) 0.1848(10) 0.235(14) Uani 1 1 d . . .
C23 C 0.8122(6) 0.6844(3) 0.0946(3) 0.0147(19) Uani 1 1 d . . .
O23 O 0.5871(6) 0.8446(3) -0.0658(3) 0.049(2) Uani 1 1 d . . .
C24 C 0.7501(6) 0.6883(3) 0.0624(3) 0.022(2) Uani 1 1 d . . .
H24A H 0.7425 0.6656 0.0430 0.027 Uiso 1 1 calc R . .
O24 O 0.6112(6) 0.8598(3) 0.0171(3) 0.055(3) Uani 1 1 d . . .
C25 C 0.6992(6) 0.7234(4) 0.0572(3) 0.027(2) Uani 1 1 d . . .
O25 O 1.3190(5) 0.8931(3) 0.3307(2) 0.0332(19) Uani 1 1 d . . .
C26 C 0.7130(6) 0.7561(3) 0.0857(3) 0.019(2) Uani 1 1 d . . .
H26A H 0.6790 0.7809 0.0827 0.023 Uiso 1 1 calc R . .
O26 O 1.3948(5) 0.8504(3) 0.2750(3) 0.045(2) Uani 1 1 d . . .
C27 C 0.7745(6) 0.7542(3) 0.1186(3) 0.017(2) Uani 1 1 d . . .
C28 C 0.8245(5) 0.7169(3) 0.1236(3) 0.0130(19) Uani 1 1 d . . .
C29 C 0.6307(7) 0.7256(4) 0.0207(3) 0.039(3) Uani 1 1 d . . .
C30 C 0.5615(7) 0.7508(4) 0.0306(4) 0.039(3) Uani 1 1 d . . .
H30A H 0.5189 0.7521 0.0071 0.059 Uiso 1 1 calc R . .
H30B H 0.5779 0.7808 0.0390 0.059 Uiso 1 1 calc R . .
H30C H 0.5434 0.7356 0.0519 0.059 Uiso 1 1 calc R . .
C31 C 0.6577(8) 0.7488(5) -0.0122(3) 0.056(4) Uani 1 1 d . . .
H31A H 0.6145 0.7504 -0.0353 0.083 Uiso 1 1 calc R . .
H31B H 0.7012 0.7324 -0.0189 0.083 Uiso 1 1 calc R . .
H31C H 0.6750 0.7787 -0.0038 0.083 Uiso 1 1 calc R . .
C32 C 0.6032(9) 0.6788(5) 0.0076(6) 0.083(7) Uani 1 1 d . . .
H32A H 0.5599 0.6806 -0.0156 0.124 Uiso 1 1 calc R . .
H32B H 0.5855 0.6638 0.0290 0.124 Uiso 1 1 calc R . .
H32C H 0.6465 0.6623 0.0008 0.124 Uiso 1 1 calc R . .
C33 C 0.7862(5) 0.7908(3) 0.1481(3) 0.0146(19) Uani 1 1 d . . .
H33A H 0.7458 0.8136 0.1395 0.018 Uiso 1 1 calc R . .
H33B H 0.8378 0.8045 0.1492 0.018 Uiso 1 1 calc R . .
C34 C 0.7817(6) 0.7748(3) 0.1882(3) 0.019(2) Uani 1 1 d . . .
C35 C 0.7114(6) 0.7569(3) 0.1944(3) 0.018(2) Uani 1 1 d . . .
H35A H 0.6675 0.7556 0.1729 0.022 Uiso 1 1 calc R . .
C36 C 0.7042(6) 0.7408(3) 0.2311(3) 0.017(2) Uani 1 1 d . . .
C37 C 0.7696(6) 0.7431(3) 0.2623(3) 0.0146(19) Uani 1 1 d . . .
H37A H 0.7654 0.7322 0.2874 0.018 Uiso 1 1 calc R . .
C38 C 0.8401(6) 0.7607(3) 0.2580(3) 0.017(2) Uani 1 1 d . . .
C39 C 0.8460(5) 0.7775(3) 0.2207(3) 0.0136(19) Uani 1 1 d . . .
C40 C 0.6283(6) 0.7204(4) 0.2384(3) 0.025(2) Uani 1 1 d . . .
C41 C 0.5578(6) 0.7307(4) 0.2056(4) 0.042(3) Uani 1 1 d . . .
H41A H 0.5513 0.7628 0.2030 0.063 Uiso 1 1 calc R . .
H41B H 0.5109 0.7177 0.2120 0.063 Uiso 1 1 calc R . .
H41C H 0.5660 0.7184 0.1808 0.063 Uiso 1 1 calc R . .
C42 C 0.6405(7) 0.6707(4) 0.2433(5) 0.052(4) Uani 1 1 d . . .
H42A H 0.6858 0.6650 0.2648 0.079 Uiso 1 1 calc R . .
H42B H 0.6498 0.6582 0.2188 0.079 Uiso 1 1 calc R . .
H42C H 0.5939 0.6572 0.2496 0.079 Uiso 1 1 calc R . .
C43 C 0.6111(7) 0.7389(5) 0.2765(4) 0.049(4) Uani 1 1 d . . .
H43A H 0.6554 0.7330 0.2984 0.074 Uiso 1 1 calc R . .
H43B H 0.5641 0.7248 0.2818 0.074 Uiso 1 1 calc R . .
H43C H 0.6025 0.7708 0.2737 0.074 Uiso 1 1 calc R . .
C44 C 0.9104(5) 0.7608(3) 0.2920(3) 0.0137(19) Uani 1 1 d . . .
H44A H 0.9279 0.7915 0.2981 0.016 Uiso 1 1 calc R . .
H44B H 0.9536 0.7444 0.2843 0.016 Uiso 1 1 calc R . .
C45 C 0.8921(5) 0.7398(3) 0.3287(3) 0.016(2) Uani 1 1 d . . .
C46 C 0.8769(6) 0.7648(3) 0.3592(3) 0.020(2) Uani 1 1 d . . .
H46A H 0.8892 0.7953 0.3601 0.024 Uiso 1 1 calc R . .
C47 C 0.8443(6) 0.7470(3) 0.3890(3) 0.020(2) Uani 1 1 d . . .
C48 C 0.8218(6) 0.7027(3) 0.3848(3) 0.021(2) Uani 1 1 d . . .
H48A H 0.7962 0.6900 0.4036 0.025 Uiso 1 1 calc R . .
C49 C 0.8354(6) 0.6771(3) 0.3547(3) 0.024(2) Uani 1 1 d . . .
C50 C 0.8742(6) 0.6946(3) 0.3278(3) 0.020(2) Uani 1 1 d . . .
C51 C 0.8301(7) 0.7766(3) 0.4224(3) 0.026(2) Uani 1 1 d . . .
C52 C 0.7662(8) 0.8101(4) 0.4064(4) 0.044(3) Uani 1 1 d . . .
H52A H 0.7813 0.8275 0.3855 0.066 Uiso 1 1 calc R . .
H52B H 0.7591 0.8298 0.4277 0.066 Uiso 1 1 calc R . .
H52C H 0.7172 0.7946 0.3958 0.066 Uiso 1 1 calc R . .
C53 C 0.9041(7) 0.8019(5) 0.4401(4) 0.042(3) Uani 1 1 d . . .
H53A H 0.9199 0.8196 0.4196 0.063 Uiso 1 1 calc R . .
H53B H 0.9458 0.7810 0.4511 0.063 Uiso 1 1 calc R . .
H53C H 0.8944 0.8213 0.4610 0.063 Uiso 1 1 calc R . .
C54 C 0.8067(10) 0.7496(4) 0.4558(4) 0.054(4) Uani 1 1 d . . .
H54A H 0.8478 0.7282 0.4662 0.081 Uiso 1 1 calc R . .
H54B H 0.7576 0.7340 0.4454 0.081 Uiso 1 1 calc R . .
H54C H 0.7997 0.7695 0.4770 0.081 Uiso 1 1 calc R . .
C55 C 0.7992(6) 0.6306(3) 0.3497(3) 0.022(2) Uani 1 1 d . . .
H55A H 0.7455 0.6321 0.3543 0.026 Uiso 1 1 calc R . .
H55B H 0.7955 0.6209 0.3221 0.026 Uiso 1 1 calc R . .
C56 C 0.8443(6) 0.5969(3) 0.3767(3) 0.019(2) Uani 1 1 d . . .
C57 C 0.8160(6) 0.5819(3) 0.4087(3) 0.019(2) Uani 1 1 d . . .
H57A H 0.7682 0.5936 0.4130 0.023 Uiso 1 1 calc R . .
C58 C 0.8550(6) 0.5508(3) 0.4345(3) 0.024(2) Uani 1 1 d . . .
C59 C 0.9252(7) 0.5339(3) 0.4272(3) 0.025(2) Uani 1 1 d . . .
H59A H 0.9527 0.5121 0.4443 0.030 Uiso 1 1 calc R . .
C60 C 0.9556(6) 0.5482(3) 0.3956(3) 0.018(2) Uani 1 1 d . . .
C61 C 0.9148(6) 0.5794(3) 0.3699(3) 0.023(2) Uani 1 1 d . . .
C62 C 0.8220(7) 0.5349(4) 0.4698(3) 0.034(3) Uani 1 1 d . . .
C63 C 0.7979(10) 0.5749(5) 0.4914(4) 0.059(4) Uani 1 1 d . . .
H63A H 0.7771 0.5648 0.5139 0.089 Uiso 1 1 calc R . .
H63B H 0.7577 0.5917 0.4733 0.089 Uiso 1 1 calc R . .
H63C H 0.8434 0.5937 0.5008 0.089 Uiso 1 1 calc R . .
C64 C 0.8792(8) 0.5083(5) 0.4989(4) 0.048(4) Uani 1 1 d . . .
H64A H 0.8953 0.4825 0.4857 0.071 Uiso 1 1 calc R . .
H64B H 0.8548 0.4987 0.5203 0.071 Uiso 1 1 calc R . .
H64C H 0.9251 0.5265 0.5097 0.071 Uiso 1 1 calc R . .
C65 C 0.7501(8) 0.5068(5) 0.4530(5) 0.063(5) Uani 1 1 d . . .
H65A H 0.7657 0.4811 0.4393 0.095 Uiso 1 1 calc R . .
H65B H 0.7122 0.5244 0.4343 0.095 Uiso 1 1 calc R . .
H65C H 0.7262 0.4967 0.4745 0.095 Uiso 1 1 calc R . .
C66 C 1.0319(6) 0.5293(3) 0.3892(3) 0.020(2) Uani 1 1 d . . .
H66A H 1.0661 0.5227 0.4152 0.024 Uiso 1 1 calc R . .
H66B H 1.0585 0.5518 0.3762 0.024 Uiso 1 1 calc R . .
C67 C 1.0211(6) 0.4874(3) 0.3642(3) 0.015(2) Uani 1 1 d . . .
C68 C 1.0279(6) 0.4459(3) 0.3813(3) 0.021(2) Uani 1 1 d . . .
H68A H 1.0392 0.4439 0.4093 0.025 Uiso 1 1 calc R . .
C69 C 1.0190(5) 0.4072(3) 0.3597(3) 0.017(2) Uani 1 1 d . . .
C70 C 1.0030(6) 0.4119(3) 0.3185(3) 0.019(2) Uani 1 1 d . . .
H70A H 0.9948 0.3860 0.3028 0.022 Uiso 1 1 calc R . .
C71 C 0.9982(5) 0.4541(3) 0.2986(3) 0.019(2) Uani 1 1 d . . .
C72 C 1.0055(6) 0.4903(3) 0.3230(3) 0.018(2) Uani 1 1 d . . .
C73 C 1.0247(7) 0.3609(3) 0.3775(3) 0.026(2) Uani 1 1 d . . .
C74 C 1.0468(8) 0.3617(4) 0.4221(3) 0.035(3) Uani 1 1 d . . .
H74A H 1.0074 0.3784 0.4322 0.053 Uiso 1 1 calc R . .
H74B H 1.0978 0.3759 0.4306 0.053 Uiso 1 1 calc R . .
H74C H 1.0493 0.3315 0.4322 0.053 Uiso 1 1 calc R . .
C75 C 1.0876(7) 0.3344(4) 0.3625(3) 0.031(3) Uani 1 1 d . . .
H75A H 1.1379 0.3495 0.3702 0.046 Uiso 1 1 calc R . .
H75B H 1.0729 0.3319 0.3338 0.046 Uiso 1 1 calc R . .
H75C H 1.0918 0.3048 0.3742 0.046 Uiso 1 1 calc R . .
C76 C 0.9453(7) 0.3375(4) 0.3655(3) 0.032(3) Uani 1 1 d . . .
H76A H 0.9057 0.3546 0.3750 0.048 Uiso 1 1 calc R . .
H76B H 0.9491 0.3079 0.3771 0.048 Uiso 1 1 calc R . .
H76C H 0.9306 0.3352 0.3367 0.048 Uiso 1 1 calc R . .
C77 C 0.9804(6) 0.4561(3) 0.2559(3) 0.019(2) Uani 1 1 d . . .
H77A H 0.9959 0.4278 0.2456 0.023 Uiso 1 1 calc R . .
H77B H 1.0123 0.4797 0.2476 0.023 Uiso 1 1 calc R . .
C78 C 1.0789(6) 0.6258(3) 0.1272(3) 0.0151(19) Uani 1 1 d . . .
C79 C 1.1254(6) 0.5879(3) 0.1257(3) 0.017(2) Uani 1 1 d . . .
C80 C 1.1558(5) 0.5801(3) 0.0928(3) 0.018(2) Uani 1 1 d . . .
H80A H 1.1865 0.5544 0.0922 0.022 Uiso 1 1 calc R . .
C81 C 1.1431(6) 0.6088(4) 0.0605(3) 0.021(2) Uani 1 1 d . . .
C82 C 1.0975(6) 0.6463(3) 0.0628(3) 0.019(2) Uani 1 1 d . . .
H82A H 1.0873 0.6661 0.0411 0.023 Uiso 1 1 calc R . .
C83 C 1.0665(5) 0.6558(3) 0.0954(3) 0.016(2) Uani 1 1 d . . .
C84 C 1.1766(7) 0.5984(4) 0.0245(3) 0.028(2) Uani 1 1 d . . .
C85 C 1.2650(7) 0.5906(4) 0.0374(4) 0.040(3) Uani 1 1 d . . .
H85A H 1.2750 0.5674 0.0574 0.060 Uiso 1 1 calc R . .
H85B H 1.2906 0.6179 0.0485 0.060 Uiso 1 1 calc R . .
H85C H 1.2858 0.5817 0.0146 0.060 Uiso 1 1 calc R . .
C86 C 1.1385(8) 0.5565(4) 0.0049(4) 0.044(3) Uani 1 1 d . . .
H86A H 1.0820 0.5610 -0.0036 0.066 Uiso 1 1 calc R . .
H86B H 1.1487 0.5320 0.0237 0.066 Uiso 1 1 calc R . .
H86C H 1.1603 0.5495 -0.0181 0.066 Uiso 1 1 calc R . .
C87 C 1.1623(9) 0.6348(4) -0.0066(4) 0.047(4) Uani 1 1 d . . .
H87A H 1.1060 0.6402 -0.0151 0.071 Uiso 1 1 calc R . .
H87B H 1.1833 0.6258 -0.0293 0.071 Uiso 1 1 calc R . .
H87C H 1.1883 0.6620 0.0047 0.071 Uiso 1 1 calc R . .
C88 C 1.0228(6) 0.6987(3) 0.0961(3) 0.0147(19) Uani 1 1 d . . .
H88A H 0.9841 0.7023 0.0710 0.018 Uiso 1 1 calc R . .
H88B H 0.9944 0.6981 0.1178 0.018 Uiso 1 1 calc R . .
C89 C 1.0785(5) 0.7368(3) 0.1018(3) 0.0142(19) Uani 1 1 d . . .
C90 C 1.0938(6) 0.7605(3) 0.0698(3) 0.021(2) Uani 1 1 d . . .
H90A H 1.0672 0.7523 0.0440 0.025 Uiso 1 1 calc R . .
C91 C 1.1457(6) 0.7952(3) 0.0739(3) 0.022(2) Uani 1 1 d . . .
C92 C 1.1836(6) 0.8063(3) 0.1126(3) 0.020(2) Uani 1 1 d . . .
H92A H 1.2197 0.8300 0.1161 0.024 Uiso 1 1 calc R . .
C93 C 1.1714(6) 0.7844(3) 0.1461(3) 0.018(2) Uani 1 1 d . . .
C94 C 1.1175(5) 0.7488(3) 0.1392(3) 0.0148(19) Uani 1 1 d . . .
C95 C 1.1621(7) 0.8206(4) 0.0385(3) 0.029(3) Uani 1 1 d . . .
C96 C 1.1094(9) 0.8063(5) -0.0007(4) 0.060(5) Uani 1 1 d . . .
H96A H 1.1165 0.7747 -0.0047 0.090 Uiso 1 1 calc R . .
H96B H 1.1234 0.8230 -0.0223 0.090 Uiso 1 1 calc R . .
H96C H 1.0548 0.8121 0.0000 0.090 Uiso 1 1 calc R . .
C97 C 1.1504(9) 0.8705(4) 0.0445(4) 0.047(4) Uani 1 1 d . . .
H97A H 1.1601 0.8868 0.0217 0.071 Uiso 1 1 calc R . .
H97B H 1.1869 0.8805 0.0684 0.071 Uiso 1 1 calc R . .
H97C H 1.0967 0.8759 0.0473 0.071 Uiso 1 1 calc R . .
C98 C 1.2467(7) 0.8132(4) 0.0358(3) 0.033(3) Uani 1 1 d . . .
H98A H 1.2553 0.7817 0.0320 0.050 Uiso 1 1 calc R . .
H98B H 1.2814 0.8232 0.0602 0.050 Uiso 1 1 calc R . .
H98C H 1.2576 0.8299 0.0134 0.050 Uiso 1 1 calc R . .
C99 C 1.2099(6) 0.7991(3) 0.1866(3) 0.017(2) Uani 1 1 d . . .
H99A H 1.2670 0.8002 0.1888 0.020 Uiso 1 1 calc R . .
H99B H 1.1993 0.7772 0.2060 0.020 Uiso 1 1 calc R . .
C100 C 1.1815(5) 0.8441(3) 0.1967(3) 0.0145(19) Uani 1 1 d . . .
C101 C 1.2212(5) 0.8812(3) 0.1882(3) 0.0129(19) Uiso 1 1 d . . .
H10D H 1.2669 0.8778 0.1779 0.015 Uiso 1 1 calc R . .
C102 C 1.1945(6) 0.9243(3) 0.1948(3) 0.016(2) Uani 1 1 d . . .
C103 C 1.1295(5) 0.9269(3) 0.2115(3) 0.019(2) Uani 1 1 d . . .
H10E H 1.1117 0.9555 0.2166 0.023 Uiso 1 1 calc R . .
C104 C 1.0891(5) 0.8913(3) 0.2213(3) 0.0135(19) Uani 1 1 d . . .
C105 C 1.1158(5) 0.8492(3) 0.2133(3) 0.0136(19) Uani 1 1 d . . .
C106 C 1.2423(6) 0.9646(3) 0.1866(3) 0.021(2) Uani 1 1 d . . .
C107 C 1.2713(7) 0.9591(4) 0.1489(3) 0.033(3) Uani 1 1 d . . .
H10F H 1.3014 0.9852 0.1447 0.049 Uiso 1 1 calc R . .
H10G H 1.2266 0.9556 0.1267 0.049 Uiso 1 1 calc R . .
H10H H 1.3046 0.9329 0.1510 0.049 Uiso 1 1 calc R . .
C108 C 1.1934(6) 1.0066(3) 0.1837(3) 0.027(2) Uani 1 1 d . . .
H10I H 1.2247 1.0318 0.1784 0.040 Uiso 1 1 calc R . .
H10J H 1.1770 1.0114 0.2086 0.040 Uiso 1 1 calc R . .
H10K H 1.1472 1.0037 0.1623 0.040 Uiso 1 1 calc R . .
C109 C 1.3108(6) 0.9704(3) 0.2203(3) 0.020(2) Uani 1 1 d . . .
H10L H 1.3416 0.9959 0.2152 0.030 Uiso 1 1 calc R . .
H10M H 1.3434 0.9439 0.2231 0.030 Uiso 1 1 calc R . .
H10N H 1.2923 0.9754 0.2446 0.030 Uiso 1 1 calc R . .
C110 C 1.0196(5) 0.8983(3) 0.2395(3) 0.0144(19) Uani 1 1 d . . .
H11D H 0.9847 0.8724 0.2336 0.017 Uiso 1 1 calc R . .
H11E H 0.9903 0.9244 0.2272 0.017 Uiso 1 1 calc R . .
C111 C 1.0412(5) 0.9050(3) 0.2840(3) 0.0128(19) Uani 1 1 d . . .
C112 C 1.0459(5) 0.9467(3) 0.3006(3) 0.016(2) Uani 1 1 d . . .
H11F H 1.0383 0.9718 0.2839 0.019 Uiso 1 1 calc R . .
C113 C 1.0618(6) 0.9526(3) 0.3421(3) 0.023(2) Uani 1 1 d . . .
C114 C 1.0683(6) 0.9164(3) 0.3644(3) 0.021(2) Uani 1 1 d . . .
H11G H 1.0758 0.9200 0.3921 0.025 Uiso 1 1 calc R . .
C115 C 1.0648(6) 0.8740(3) 0.3495(3) 0.020(2) Uani 1 1 d . . .
C116 C 1.0553(6) 0.8687(3) 0.3097(3) 0.020(2) Uani 1 1 d . . .
C117 C 1.0689(6) 1.0003(3) 0.3572(3) 0.027(2) Uani 1 1 d . . .
C118 C 1.1398(7) 1.0230(4) 0.3460(4) 0.033(3) Uani 1 1 d . . .
H11H H 1.1333 1.0230 0.3173 0.049 Uiso 1 1 calc R . .
H11I H 1.1876 1.0069 0.3579 0.049 Uiso 1 1 calc R . .
H11J H 1.1436 1.0534 0.3557 0.049 Uiso 1 1 calc R . .
C119 C 0.9947(7) 1.0269(4) 0.3398(4) 0.035(3) Uani 1 1 d . . .
H11K H 0.9854 1.0264 0.3110 0.053 Uiso 1 1 calc R . .
H11L H 1.0015 1.0575 0.3491 0.053 Uiso 1 1 calc R . .
H11M H 0.9499 1.0138 0.3483 0.053 Uiso 1 1 calc R . .
C120 C 1.0825(7) 1.0016(4) 0.4026(3) 0.034(3) Uani 1 1 d . . .
H12B H 1.1296 0.9848 0.4141 0.050 Uiso 1 1 calc R . .
H12C H 1.0375 0.9887 0.4109 0.050 Uiso 1 1 calc R . .
H12D H 1.0891 1.0323 0.4116 0.050 Uiso 1 1 calc R . .
C121 C 1.0778(6) 0.8343(3) 0.3771(3) 0.020(2) Uani 1 1 d . . .
H12E H 1.0629 0.8422 0.4022 0.024 Uiso 1 1 calc R . .
H12F H 1.0438 0.8098 0.3650 0.024 Uiso 1 1 calc R . .
C122 C 1.1616(6) 0.8194(3) 0.3857(3) 0.018(2) Uani 1 1 d . . .
C123 C 1.2165(6) 0.8407(3) 0.4144(3) 0.022(2) Uani 1 1 d . . .
H12G H 1.1995 0.8639 0.4290 0.027 Uiso 1 1 calc R . .
C124 C 1.2957(6) 0.8295(3) 0.4229(3) 0.018(2) Uani 1 1 d . . .
C125 C 1.3167(6) 0.7940(3) 0.4015(3) 0.020(2) Uani 1 1 d . . .
H12H H 1.3697 0.7848 0.4070 0.024 Uiso 1 1 calc R . .
C126 C 1.2647(6) 0.7720(3) 0.3733(3) 0.022(2) Uani 1 1 d . . .
C127 C 1.1873(6) 0.7851(3) 0.3650(3) 0.019(2) Uani 1 1 d . . .
C128 C 1.3572(7) 0.8543(4) 0.4533(3) 0.029(3) Uani 1 1 d . . .
C129 C 1.3938(8) 0.8236(4) 0.4868(4) 0.044(3) Uani 1 1 d . . .
H12I H 1.4326 0.8398 0.5061 0.066 Uiso 1 1 calc R . .
H12J H 1.4193 0.7990 0.4763 0.066 Uiso 1 1 calc R . .
H12K H 1.3531 0.8122 0.4995 0.066 Uiso 1 1 calc R . .
C130 C 1.3211(8) 0.8931(4) 0.4714(4) 0.044(3) Uani 1 1 d . . .
H13C H 1.2974 0.9137 0.4505 0.066 Uiso 1 1 calc R . .
H13D H 1.3619 0.9083 0.4905 0.066 Uiso 1 1 calc R . .
H13E H 1.2810 0.8821 0.4847 0.066 Uiso 1 1 calc R . .
C131 C 1.4214(7) 0.8717(4) 0.4335(4) 0.036(3) Uani 1 1 d . . .
H13F H 1.3984 0.8917 0.4120 0.054 Uiso 1 1 calc R . .
H13G H 1.4463 0.8469 0.4229 0.054 Uiso 1 1 calc R . .
H13H H 1.4606 0.8876 0.4529 0.054 Uiso 1 1 calc R . .
C132 C 1.2908(6) 0.7346(3) 0.3499(3) 0.019(2) Uani 1 1 d . . .
H13I H 1.3485 0.7334 0.3560 0.023 Uiso 1 1 calc R . .
H13J H 1.2733 0.7411 0.3214 0.023 Uiso 1 1 calc R . .
C133 C 1.2593(6) 0.6896(3) 0.3583(3) 0.022(2) Uani 1 1 d . . .
C134 C 1.2927(6) 0.6670(3) 0.3920(3) 0.023(2) Uani 1 1 d . . .
H13K H 1.3312 0.6816 0.4112 0.028 Uiso 1 1 calc R . .
C135 C 1.2733(6) 0.6242(3) 0.3995(3) 0.021(2) Uani 1 1 d . A .
C136 C 1.2218(6) 0.6032(3) 0.3694(3) 0.018(2) Uani 1 1 d . . .
H13L H 1.2111 0.5729 0.3728 0.022 Uiso 1 1 calc R . .
C137 C 1.1844(5) 0.6235(3) 0.3344(3) 0.017(2) Uani 1 1 d . . .
C138 C 1.2007(6) 0.6689(3) 0.3306(3) 0.019(2) Uani 1 1 d . . .
C139 C 1.3104(6) 0.6013(3) 0.4383(3) 0.033(3) Uani 1 1 d D . .
C140 C 1.3501(19) 0.5587(9) 0.4276(12) 0.071(14) Uiso 0.378(17) 1 d PD A 1
H14A H 1.3671 0.5630 0.4028 0.106 Uiso 0.378(17) 1 calc PR A 1
H14B H 1.3129 0.5342 0.4247 0.106 Uiso 0.378(17) 1 calc PR A 1
H14C H 1.3955 0.5518 0.4487 0.106 Uiso 0.378(17) 1 calc PR A 1
C141 C 1.2460(18) 0.5873(13) 0.4589(12) 0.087(17) Uiso 0.378(17) 1 d PD A 1
H14Q H 1.2525 0.6026 0.4842 0.131 Uiso 0.378(17) 1 calc PR A 1
H14R H 1.2491 0.5554 0.4634 0.131 Uiso 0.378(17) 1 calc PR A 1
H14S H 1.1951 0.5947 0.4423 0.131 Uiso 0.378(17) 1 calc PR A 1
C142 C 1.3726(16) 0.6269(10) 0.4674(9) 0.053(11) Uiso 0.378(17) 1 d PD A 1
H14T H 1.4237 0.6225 0.4608 0.080 Uiso 0.378(17) 1 calc PR A 1
H14U H 1.3744 0.6161 0.4942 0.080 Uiso 0.378(17) 1 calc PR A 1
H14V H 1.3596 0.6583 0.4660 0.080 Uiso 0.378(17) 1 calc PR A 1
C14A C 1.2776(11) 0.5552(5) 0.4414(6) 0.042(6) Uiso 0.622(17) 1 d PD A 2
H14D H 1.2906 0.5363 0.4208 0.063 Uiso 0.622(17) 1 calc PR A 2
H14E H 1.2208 0.5569 0.4381 0.063 Uiso 0.622(17) 1 calc PR A 2
H14F H 1.3005 0.5428 0.4674 0.063 Uiso 0.622(17) 1 calc PR A 2
C14B C 1.2913(11) 0.6289(6) 0.4726(5) 0.039(5) Uiso 0.622(17) 1 d PD A 2
H14N H 1.2346 0.6312 0.4695 0.058 Uiso 0.622(17) 1 calc PR A 2
H14O H 1.3137 0.6585 0.4724 0.058 Uiso 0.622(17) 1 calc PR A 2
H14P H 1.3137 0.6145 0.4978 0.058 Uiso 0.622(17) 1 calc PR A 2
C14C C 1.3983(9) 0.5991(6) 0.4437(6) 0.045(6) Uiso 0.622(17) 1 d PD A 2
H14G H 1.4117 0.5832 0.4216 0.067 Uiso 0.622(17) 1 calc PR A 2
H14H H 1.4205 0.5837 0.4684 0.067 Uiso 0.622(17) 1 calc PR A 2
H14I H 1.4196 0.6291 0.4448 0.067 Uiso 0.622(17) 1 calc PR A 2
C143 C 1.1389(5) 0.5987(3) 0.3013(3) 0.017(2) Uani 1 1 d . . .
H14J H 1.0870 0.6127 0.2929 0.021 Uiso 1 1 calc R . .
H14K H 1.1309 0.5684 0.3101 0.021 Uiso 1 1 calc R . .
C144 C 1.1787(5) 0.5967(3) 0.2658(3) 0.0128(19) Uani 1 1 d . . .
C145 C 1.2508(6) 0.6165(3) 0.2678(3) 0.017(2) Uani 1 1 d . . .
H14L H 1.2772 0.6290 0.2921 0.020 Uiso 1 1 calc R . .
C146 C 1.2858(5) 0.6187(3) 0.2358(3) 0.017(2) Uani 1 1 d . A .
C147 C 1.2469(6) 0.5995(3) 0.2007(3) 0.021(2) Uani 1 1 d . . .
H14M H 1.2685 0.6021 0.1780 0.025 Uiso 1 1 calc R . .
C148 C 1.1778(5) 0.5768(3) 0.1981(2) 0.0091(17) Uani 1 1 d . . .
C149 C 1.1408(5) 0.5752(3) 0.2307(3) 0.017(2) Uani 1 1 d . . .
C150 C 1.3601(6) 0.6459(3) 0.2378(3) 0.032(3) Uani 1 1 d D . .
C151 C 1.4012(15) 0.6595(9) 0.2798(5) 0.020(6) Uiso 0.378(17) 1 d PD A 1
H15Z H 1.3917 0.6909 0.2837 0.030 Uiso 0.378(17) 1 calc PR A 1
H16Y H 1.4575 0.6544 0.2834 0.030 Uiso 0.378(17) 1 calc PR A 1
H16Z H 1.3806 0.6420 0.2989 0.030 Uiso 0.378(17) 1 calc PR A 1
C152 C 1.3318(18) 0.6892(7) 0.2153(8) 0.029(7) Uiso 0.378(17) 1 d PD A 1
H17W H 1.2990 0.6820 0.1895 0.044 Uiso 0.378(17) 1 calc PR A 1
H17X H 1.3770 0.7064 0.2117 0.044 Uiso 0.378(17) 1 calc PR A 1
H17Y H 1.3014 0.7065 0.2305 0.044 Uiso 0.378(17) 1 calc PR A 1
C15A C 1.4126(14) 0.6374(8) 0.2793(5) 0.057(7) Uiso 0.622(17) 1 d PD A 2
H15B H 1.4205 0.6056 0.2834 0.085 Uiso 0.622(17) 1 calc PR A 2
H15C H 1.3872 0.6494 0.2995 0.085 Uiso 0.622(17) 1 calc PR A 2
H15D H 1.4632 0.6519 0.2811 0.085 Uiso 0.622(17) 1 calc PR A 2
C15B C 1.3433(15) 0.6954(6) 0.2351(8) 0.059(7) Uiso 0.622(17) 1 d PD A 2
H15E H 1.3085 0.7021 0.2097 0.089 Uiso 0.622(17) 1 calc PR A 2
H15F H 1.3924 0.7116 0.2374 0.089 Uiso 0.622(17) 1 calc PR A 2
H15G H 1.3182 0.7042 0.2565 0.089 Uiso 0.622(17) 1 calc PR A 2
C153 C 1.4086(7) 0.6289(5) 0.2106(4) 0.050(4) Uani 1 1 d . A .
H15H H 1.3767 0.6273 0.1838 0.074 Uiso 1 1 calc R . .
H15I H 1.4282 0.5995 0.2191 0.074 Uiso 1 1 calc R . .
H15J H 1.4528 0.6489 0.2110 0.074 Uiso 1 1 calc R . .
C154 C 1.1397(6) 0.5558(3) 0.1592(3) 0.0152(19) Uani 1 1 d . . .
H15K H 1.1736 0.5318 0.1532 0.018 Uiso 1 1 calc R . .
H15L H 1.0893 0.5426 0.1616 0.018 Uiso 1 1 calc R . .
C155 C 0.8797(7) 0.7869(4) 0.0502(3) 0.035(3) Uani 1 1 d . . .
H15M H 0.8679 0.7560 0.0547 0.052 Uiso 1 1 calc R . .
H15N H 0.9117 0.7885 0.0303 0.052 Uiso 1 1 calc R . .
H15O H 0.8309 0.8031 0.0408 0.052 Uiso 1 1 calc R . .
C156 C 0.9383(8) 0.8513(3) 0.0804(3) 0.031(3) Uani 1 1 d . . .
H15P H 0.8891 0.8684 0.0731 0.038 Uiso 1 1 calc R . .
H15Q H 0.9670 0.8543 0.0590 0.038 Uiso 1 1 calc R . .
C157 C 0.9873(7) 0.8686(4) 0.1186(3) 0.026(2) Uani 1 1 d . . .
H15R H 1.0384 0.8533 0.1240 0.032 Uiso 1 1 calc R . .
H15S H 0.9971 0.9004 0.1156 0.032 Uiso 1 1 calc R . .
C158 C 0.8904(7) 0.8939(4) 0.1521(4) 0.031(3) Uani 1 1 d . . .
H15T H 0.8675 0.8881 0.1749 0.047 Uiso 1 1 calc R . .
H15U H 0.8499 0.8912 0.1279 0.047 Uiso 1 1 calc R . .
H15V H 0.9120 0.9238 0.1539 0.047 Uiso 1 1 calc R . .
C159 C 0.9592(7) 0.5436(4) 0.0627(3) 0.033(3) Uani 1 1 d . . .
H15W H 0.9800 0.5737 0.0645 0.049 Uiso 1 1 calc R . .
H15X H 0.9086 0.5430 0.0440 0.049 Uiso 1 1 calc R . .
H15Y H 0.9957 0.5238 0.0535 0.049 Uiso 1 1 calc R . .
C160 C 0.9197(6) 0.4865(3) 0.0991(3) 0.025(2) Uani 1 1 d . . .
H16A H 0.9564 0.4656 0.0908 0.030 Uiso 1 1 calc R . .
H16B H 0.8692 0.4849 0.0798 0.030 Uiso 1 1 calc R . .
C161 C 0.9083(6) 0.4744(4) 0.1396(3) 0.022(2) Uani 1 1 d . . .
H16C H 0.8642 0.4916 0.1454 0.027 Uiso 1 1 calc R . .
H16D H 0.8943 0.4427 0.1399 0.027 Uiso 1 1 calc R . .
C162 C 1.0387(7) 0.4527(3) 0.1690(3) 0.029(3) Uani 1 1 d . . .
H16E H 1.0836 0.4599 0.1901 0.043 Uiso 1 1 calc R . .
H16F H 1.0537 0.4551 0.1435 0.043 Uiso 1 1 calc R . .
H16G H 1.0214 0.4225 0.1725 0.043 Uiso 1 1 calc R . .
C163 C 0.6922(9) 0.9368(6) 0.1518(6) 0.078(6) Uani 1 1 d . . .
H16H H 0.7029 0.9099 0.1383 0.117 Uiso 1 1 calc R . .
H16I H 0.6549 0.9552 0.1335 0.117 Uiso 1 1 calc R . .
H16J H 0.6701 0.9291 0.1745 0.117 Uiso 1 1 calc R . .
C164 C 0.7558(10) 0.9993(5) 0.1834(5) 0.065(5) Uani 1 1 d . . .
H16K H 0.7249 0.9942 0.2037 0.078 Uiso 1 1 calc R . .
H16L H 0.7260 1.0203 0.1639 0.078 Uiso 1 1 calc R . .
C165 C 0.830(2) 1.0203(8) 0.2023(8) 0.166(15) Uani 1 1 d . . .
H16M H 0.8183 1.0513 0.2079 0.199 Uiso 1 1 calc R . .
H16X H 0.8487 1.0056 0.2281 0.199 Uiso 1 1 calc R . .
C167 C 0.5610(8) 0.8192(5) -0.1004(4) 0.044(3) Uani 1 1 d . . .
H16N H 0.6043 0.8150 -0.1138 0.067 Uiso 1 1 calc R . .
H16O H 0.5182 0.8347 -0.1180 0.067 Uiso 1 1 calc R . .
H16P H 0.5426 0.7905 -0.0934 0.067 Uiso 1 1 calc R . .
C168 C 0.5278(8) 0.8525(4) -0.0455(4) 0.042(3) Uani 1 1 d . . .
H16Q H 0.5116 0.8244 -0.0350 0.050 Uiso 1 1 calc R . .
H16R H 0.4818 0.8654 -0.0635 0.050 Uiso 1 1 calc R . .
C169 C 0.5578(9) 0.8837(4) -0.0121(4) 0.050(4) Uani 1 1 d . . .
H16S H 0.5844 0.9091 -0.0215 0.060 Uiso 1 1 calc R . .
H16T H 0.5141 0.8951 -0.0010 0.060 Uiso 1 1 calc R . .
C170 C 0.6572(10) 0.8870(5) 0.0458(4) 0.062(4) Uani 1 1 d . . .
H17A H 0.6930 0.8687 0.0649 0.093 Uiso 1 1 calc R . .
H17B H 0.6233 0.9037 0.0595 0.093 Uiso 1 1 calc R . .
H17C H 0.6873 0.9075 0.0331 0.093 Uiso 1 1 calc R . .
C171 C 1.2675(7) 0.9262(4) 0.3392(4) 0.039(3) Uani 1 1 d . . .
H17D H 1.2951 0.9448 0.3609 0.058 Uiso 1 1 calc R . .
H17E H 1.2226 0.9122 0.3469 0.058 Uiso 1 1 calc R . .
H17F H 1.2492 0.9445 0.3158 0.058 Uiso 1 1 calc R . .
C172 C 1.2797(6) 0.8668(4) 0.2992(4) 0.033(3) Uani 1 1 d . . .
H17G H 1.2622 0.8851 0.2753 0.039 Uiso 1 1 calc R . .
H17H H 1.2334 0.8528 0.3060 0.039 Uiso 1 1 calc R . .
C173 C 1.3354(7) 0.8324(4) 0.2918(4) 0.038(3) Uani 1 1 d . . .
H17I H 1.3592 0.8177 0.3169 0.045 Uiso 1 1 calc R . .
H17J H 1.3066 0.8098 0.2737 0.045 Uiso 1 1 calc R . .
C174 C 1.4436(10) 0.8186(5) 0.2639(5) 0.062(5) Uani 1 1 d . . .
H17K H 1.4828 0.8331 0.2520 0.094 Uiso 1 1 calc R . .
H17L H 1.4124 0.7984 0.2448 0.094 Uiso 1 1 calc R . .
H17M H 1.4698 0.8020 0.2872 0.094 Uiso 1 1 calc R . .
C175 C 1.0791(15) 0.8732(10) -0.1063(8) 0.157(13) Uani 1 1 d . . .
H17N H 1.1270 0.8907 -0.0990 0.235 Uiso 1 1 calc R . .
H17O H 1.0478 0.8770 -0.0864 0.235 Uiso 1 1 calc R . .
H17P H 1.0490 0.8831 -0.1320 0.235 Uiso 1 1 calc R . .
C176 C 1.0970(8) 0.8321(6) -0.1084(5) 0.064(5) Uani 1 1 d . . .
H17Q H 1.1499 0.8227 -0.1036 0.076 Uiso 1 1 calc R . .
C177 C 1.0365(11) 0.8024(7) -0.1179(6) 0.089(7) Uani 1 1 d . . .
H17R H 1.0062 0.8079 -0.1449 0.107 Uiso 1 1 calc R . .
H17S H 1.0010 0.8054 -0.0994 0.107 Uiso 1 1 calc R . .
C178 C 1.0697(11) 0.7590(8) -0.1152(6) 0.098(8) Uani 1 1 d . . .
H17T H 1.1102 0.7572 -0.1310 0.117 Uiso 1 1 calc R . .
H17U H 1.0943 0.7520 -0.0874 0.117 Uiso 1 1 calc R . .
C179 C 1.0081(8) 0.7283(6) -0.1298(5) 0.061(4) Uani 1 1 d . . .
H17V H 0.9544 0.7361 -0.1365 0.073 Uiso 1 1 calc R . .
C180 C 1.0359(14) 0.6857(10) -0.1329(7) 0.139(11) Uani 1 1 d . . .
H18A H 0.9919 0.6658 -0.1427 0.209 Uiso 1 1 calc R . .
H18B H 1.0644 0.6756 -0.1070 0.209 Uiso 1 1 calc R . .
H18C H 1.0710 0.6856 -0.1514 0.209 Uiso 1 1 calc R . .
C181 C 0.6196(8) 0.6527(5) 0.1223(5) 0.050(4) Uani 1 1 d . . .
H18D H 0.6666 0.6703 0.1227 0.075 Uiso 1 1 calc R . .
H18E H 0.6147 0.6302 0.1017 0.075 Uiso 1 1 calc R . .
H18F H 0.6236 0.6384 0.1479 0.075 Uiso 1 1 calc R . .
C182 C 0.5536(5) 0.6803(3) 0.1145(3) 0.0130(18) Uiso 1 1 d . . .
H18G H 0.5565 0.7111 0.1101 0.016 Uiso 1 1 calc R . .
C183 C 0.4835(7) 0.6583(4) 0.1138(4) 0.034(3) Uani 1 1 d . . .
H18H H 0.4865 0.6424 0.1389 0.041 Uiso 1 1 calc R . .
H18I H 0.4737 0.6365 0.0921 0.041 Uiso 1 1 calc R . .
C184 C 0.4188(7) 0.6908(4) 0.1080(4) 0.036(3) Uani 1 1 d . . .
H18J H 0.4308 0.7140 0.1284 0.044 Uiso 1 1 calc R . .
H18K H 0.4131 0.7050 0.0818 0.044 Uiso 1 1 calc R . .
C185 C 0.3485(5) 0.6695(3) 0.1104(3) 0.018(2) Uani 1 1 d . . .
H18L H 0.3457 0.6387 0.1145 0.021 Uiso 1 1 calc R . .
C186 C 0.2841(8) 0.6966(5) 0.1064(5) 0.061(4) Uani 1 1 d . . .
H18M H 0.2384 0.6789 0.1086 0.092 Uiso 1 1 calc R . .
H18N H 0.2746 0.7110 0.0806 0.092 Uiso 1 1 calc R . .
H18O H 0.2936 0.7190 0.1272 0.092 Uiso 1 1 calc R . .
C166 C 0.9517(15) 1.0406(8) 0.2023(10) 0.173(15) Uani 1 1 d . . .
H16U H 0.9908 1.0357 0.1864 0.260 Uiso 1 1 calc R . .
H16V H 0.9706 1.0282 0.2287 0.260 Uiso 1 1 calc R . .
H16W H 0.9426 1.0723 0.2043 0.260 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
O16 Bi4 O8 108.0(2) . . ?
O16 Bi4 O15 71.8(2) . . ?
O8 Bi4 O15 72.7(2) . . ?
O16 Bi4 O9 72.3(2) . . ?
O8 Bi4 O9 88.1(2) . . ?
O15 Bi4 O9 130.9(2) . . ?
O16 Bi4 Bi2 37.29(16) . . ?
O8 Bi4 Bi2 82.24(17) . . ?
O15 Bi4 Bi2 36.53(16) . . ?
O9 Bi4 Bi2 97.65(16) . . ?
O16 Bi4 Bi1 98.66(16) . . ?
O8 Bi4 Bi1 45.35(16) . . ?
O15 Bi4 Bi1 32.43(16) . . ?
O9 Bi4 Bi1 128.39(17) . . ?
Bi2 Bi4 Bi1 61.419(10) . . ?
O16 Bi4 Bi3 31.86(16) . . ?
O8 Bi4 Bi3 99.45(17) . . ?
O15 Bi4 Bi3 97.66(16) . . ?
O9 Bi4 Bi3 40.52(16) . . ?
Bi2 Bi4 Bi3 61.184(9) . . ?
Bi1 Bi4 Bi3 115.014(13) . . ?
C1 O1 Bi1 121.5(5) . . ?
O1 C1 C2 119.5(8) . . ?
O1 C1 C6 121.7(8) . . ?
C2 C1 C6 118.8(8) . . ?
O15 Bi2 O3 109.0(2) . . ?
O15 Bi2 O16 71.5(2) . . ?
O3 Bi2 O16 72.9(2) . . ?
O15 Bi2 O2 72.3(2) . . ?
O3 Bi2 O2 88.0(2) . . ?
O16 Bi2 O2 130.2(2) . . ?
O15 Bi2 Bi4 37.20(16) . . ?
O3 Bi2 Bi4 83.02(17) . . ?
O16 Bi2 Bi4 36.41(16) . . ?
O2 Bi2 Bi4 97.18(16) . . ?
O15 Bi2 Bi3 98.92(16) . . ?
O3 Bi2 Bi3 44.91(16) . . ?
O16 Bi2 Bi3 32.91(16) . . ?
O2 Bi2 Bi3 127.50(16) . . ?
Bi4 Bi2 Bi3 61.781(10) . . ?
O15 Bi2 Bi1 32.16(16) . . ?
O3 Bi2 Bi1 100.71(16) . . ?
O16 Bi2 Bi1 97.95(16) . . ?
O2 Bi2 Bi1 40.11(16) . . ?
Bi4 Bi2 Bi1 61.593(10) . . ?
Bi3 Bi2 Bi1 115.676(13) . . ?
C17 O2 Bi2 151.6(6) . . ?
C17 O2 Bi1 103.6(5) . . ?
Bi2 O2 Bi1 103.4(2) . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 C77 117.5(8) . . ?
C1 C2 C77 123.3(8) . . ?
O14 Bi1 O15 83.1(2) . . ?
O14 Bi1 O1 83.3(2) . . ?
O15 Bi1 O1 92.2(2) . . ?
O14 Bi1 O2 149.1(2) . . ?
O15 Bi1 O2 68.8(2) . . ?
O1 Bi1 O2 85.1(2) . . ?
O14 Bi1 O8 88.8(2) . . ?
O15 Bi1 O8 64.5(2) . . ?
O1 Bi1 O8 156.3(2) . . ?
O2 Bi1 O8 90.4(2) . . ?
O14 Bi1 Bi2 114.74(17) . . ?
O15 Bi1 Bi2 32.29(16) . . ?
O1 Bi1 Bi2 89.42(16) . . ?
O2 Bi1 Bi2 36.49(14) . . ?
O8 Bi1 Bi2 73.58(14) . . ?
O14 Bi1 Bi4 72.14(17) . . ?
O15 Bi1 Bi4 33.14(16) . . ?
O1 Bi1 Bi4 120.56(16) . . ?
O2 Bi1 Bi4 89.55(14) . . ?
O8 Bi1 Bi4 35.93(15) . . ?
Bi2 Bi1 Bi4 56.988(10) . . ?
C28 O3 Bi2 127.2(5) . . ?
C28 O3 Bi3 127.7(5) . . ?
Bi2 O3 Bi3 98.6(2) . . ?
C4 C3 C2 122.6(9) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
O4 Bi3 O16 83.0(2) . . ?
O4 Bi3 O10 82.7(2) . . ?
O16 Bi3 O10 91.8(2) . . ?
O4 Bi3 O9 148.8(2) . . ?
O16 Bi3 O9 68.7(2) . . ?
O10 Bi3 O9 85.5(2) . . ?
O4 Bi3 O3 87.4(2) . . ?
O16 Bi3 O3 65.8(2) . . ?
O10 Bi3 O3 156.5(2) . . ?
O9 Bi3 O3 92.3(2) . . ?
O4 Bi3 Bi2 71.22(17) . . ?
O16 Bi3 Bi2 33.69(16) . . ?
O10 Bi3 Bi2 120.01(16) . . ?
O9 Bi3 Bi2 90.35(14) . . ?
O3 Bi3 Bi2 36.50(13) . . ?
O4 Bi3 Bi4 114.31(17) . . ?
O16 Bi3 Bi4 31.87(16) . . ?
O10 Bi3 Bi4 90.17(16) . . ?
O9 Bi3 Bi4 36.85(15) . . ?
O3 Bi3 Bi4 74.56(14) . . ?
Bi2 Bi3 Bi4 57.035(10) . . ?
C39 O4 Bi3 122.8(5) . . ?
C5 C4 C3 116.6(9) . . ?
C5 C4 C7 122.2(9) . . ?
C3 C4 C7 121.0(9) . . ?
C50 O5 H5A 109.5 . . ?
C4 C5 C6 123.4(10) . . ?
C4 C5 H5B 118.3 . . ?
C6 C5 H5B 118.3 . . ?
C61 O6 H6A 109.5 . . ?
C5 C6 C1 119.3(9) . . ?
C5 C6 C11 119.8(9) . . ?
C1 C6 C11 120.9(8) . . ?
C72 O7 H7A 109.5 . . ?
C8 C7 C4 110.3(8) . . ?
C8 C7 C9 109.6(8) . . ?
C4 C7 C9 112.1(8) . . ?
C8 C7 C10 108.0(9) . . ?
C4 C7 C10 109.0(8) . . ?
C9 C7 C10 107.7(8) . . ?
C78 O8 Bi4 127.6(6) . . ?
C78 O8 Bi1 126.1(5) . . ?
Bi4 O8 Bi1 98.7(2) . . ?
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 . . ?
C94 O9 Bi4 153.1(6) . . ?
C94 O9 Bi3 101.3(5) . . ?
Bi4 O9 Bi3 102.6(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C105 O10 Bi3 121.5(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 . . ?
C116 O11 H11A 109.5 . . ?
C12 C11 C6 112.1(8) . . ?
C12 C11 H11B 109.2 . . ?
C6 C11 H11B 109.2 . . ?
C12 C11 H11C 109.2 . . ?
C6 C11 H11C 109.2 . . ?
H11B C11 H11C 107.9 . . ?
C127 O12 H12A 109.5 . . ?
C17 C12 C13 118.9(9) . . ?
C17 C12 C11 120.0(9) . . ?
C13 C12 C11 121.1(9) . . ?
C14 C13 C12 122.5(9) . . ?
C14 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
C138 O13 H13B 109.5 . . ?
C13 C14 C15 117.2(9) . . ?
C13 C14 C18 120.8(9) . . ?
C15 C14 C18 121.8(9) . . ?
C149 O14 Bi1 122.1(6) . . ?
C16 C15 C14 122.5(9) . . ?
C16 C15 H15A 118.8 . . ?
C14 C15 H15A 118.8 . . ?
Bi1 O15 Bi2 115.5(3) . . ?
Bi1 O15 Bi4 114.4(3) . . ?
Bi2 O15 Bi4 106.3(2) . . ?
C15 C16 C17 118.3(9) . . ?
C15 C16 C22 122.1(9) . . ?
C17 C16 C22 119.5(9) . . ?
Bi3 O16 Bi4 116.3(3) . . ?
Bi3 O16 Bi2 113.4(3) . . ?
Bi4 O16 Bi2 106.3(3) . . ?
O2 C17 C12 120.7(9) . . ?
O2 C17 C16 118.3(8) . . ?
C12 C17 C16 120.7(9) . . ?
C157 O17 C158 112.7(8) . . ?
C20 C18 C21 108.4(10) . . ?
C20 C18 C19 108.6(10) . . ?
C21 C18 C19 109.1(10) . . ?
C20 C18 C14 112.0(9) . . ?
C21 C18 C14 108.6(9) . . ?
C19 C18 C14 110.1(9) . . ?
C155 O18 C156 110.5(8) . . ?
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 . . ?
C160 O19 C159 111.6(8) . . ?
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 . . ?
C162 O20 C161 113.2(8) . . ?
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 . . ?
C164 O21 C163 116.0(12) . . ?
C16 C22 C23 109.5(8) . . ?
C16 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C16 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C165 O22 C166 118(3) . . ?
C24 C23 C28 119.7(9) . . ?
C24 C23 C22 117.0(8) . . ?
C28 C23 C22 122.9(8) . . ?
C168 O23 C167 112.5(10) . . ?
C25 C24 C23 123.2(10) . . ?
C25 C24 H24A 118.4 . . ?
C23 C24 H24A 118.4 . . ?
C170 O24 C169 113.3(11) . . ?
C24 C25 C26 116.8(10) . . ?
C24 C25 C29 120.7(10) . . ?
C26 C25 C29 122.6(10) . . ?
C172 O25 C171 109.6(9) . . ?
C25 C26 C27 122.8(9) . . ?
C25 C26 H26A 118.6 . . ?
C27 C26 H26A 118.6 . . ?
C174 O26 C173 113.3(10) . . ?
C26 C27 C28 118.8(9) . . ?
C26 C27 C33 120.0(9) . . ?
C28 C27 C33 121.2(8) . . ?
O3 C28 C23 121.9(8) . . ?
O3 C28 C27 119.2(8) . . ?
C23 C28 C27 118.7(8) . . ?
C31 C29 C30 109.3(10) . . ?
C31 C29 C32 109.6(13) . . ?
C30 C29 C32 108.3(12) . . ?
C31 C29 C25 109.1(11) . . ?
C30 C29 C25 110.6(10) . . ?
C32 C29 C25 110.0(10) . . ?
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 111.9(8) . . ?
C27 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C27 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C39 118.4(9) . . ?
C35 C34 C33 119.5(9) . . ?
C39 C34 C33 122.2(9) . . ?
C36 C35 C34 122.0(9) . . ?
C36 C35 H35A 119.0 . . ?
C34 C35 H35A 119.0 . . ?
C35 C36 C37 117.9(9) . . ?
C35 C36 C40 122.9(9) . . ?
C37 C36 C40 119.2(9) . . ?
C38 C37 C36 122.7(9) . . ?
C38 C37 H37A 118.7 . . ?
C36 C37 H37A 118.7 . . ?
C37 C38 C39 118.6(9) . . ?
C37 C38 C44 120.9(9) . . ?
C39 C38 C44 120.5(8) . . ?
O4 C39 C34 121.9(9) . . ?
O4 C39 C38 117.5(8) . . ?
C34 C39 C38 120.4(9) . . ?
C41 C40 C43 107.1(10) . . ?
C41 C40 C42 111.0(10) . . ?
C43 C40 C42 108.4(11) . . ?
C41 C40 C36 112.7(9) . . ?
C43 C40 C36 109.6(9) . . ?
C42 C40 C36 108.0(9) . . ?
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 . . ?
C38 C44 C45 111.8(8) . . ?
C38 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C38 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C50 118.3(9) . . ?
C46 C45 C44 121.9(9) . . ?
C50 C45 C44 118.5(8) . . ?
C45 C46 C47 122.7(9) . . ?
C45 C46 H46A 118.7 . . ?
C47 C46 H46A 118.7 . . ?
C46 C47 C48 116.4(9) . . ?
C46 C47 C51 119.8(9) . . ?
C48 C47 C51 123.7(9) . . ?
C49 C48 C47 122.4(9) . . ?
C49 C48 H48A 118.8 . . ?
C47 C48 H48A 118.8 . . ?
C48 C49 C50 119.7(10) . . ?
C48 C49 C55 118.3(9) . . ?
C50 C49 C55 121.8(9) . . ?
C49 C50 O5 122.4(9) . . ?
C49 C50 C45 120.2(10) . . ?
O5 C50 C45 117.2(9) . . ?
C53 C51 C52 107.9(10) . . ?
C53 C51 C47 109.8(9) . . ?
C52 C51 C47 110.0(9) . . ?
C53 C51 C54 107.8(10) . . ?
C52 C51 C54 109.5(11) . . ?
C47 C51 C54 111.8(9) . . ?
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 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 . . ?
C56 C55 C49 113.9(8) . . ?
C56 C55 H55A 108.8 . . ?
C49 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C49 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C57 C56 C61 119.3(9) . . ?
C57 C56 C55 119.6(9) . . ?
C61 C56 C55 121.0(9) . . ?
C58 C57 C56 122.2(10) . . ?
C58 C57 H57A 118.9 . . ?
C56 C57 H57A 118.9 . . ?
C57 C58 C59 117.4(10) . . ?
C57 C58 C62 120.9(10) . . ?
C59 C58 C62 121.6(9) . . ?
C60 C59 C58 122.1(10) . . ?
C60 C59 H59A 119.0 . . ?
C58 C59 H59A 119.0 . . ?
C61 C60 C59 119.2(10) . . ?
C61 C60 C66 120.9(9) . . ?
C59 C60 C66 119.9(9) . . ?
O6 C61 C60 124.2(9) . . ?
O6 C61 C56 115.9(9) . . ?
C60 C61 C56 119.8(9) . . ?
C64 C62 C65 109.7(11) . . ?
C64 C62 C63 108.1(11) . . ?
C65 C62 C63 109.6(12) . . ?
C64 C62 C58 113.1(10) . . ?
C65 C62 C58 106.8(10) . . ?
C63 C62 C58 109.4(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 . . ?
C60 C66 C67 113.1(8) . . ?
C60 C66 H66A 109.0 . . ?
C67 C66 H66A 109.0 . . ?
C60 C66 H66B 109.0 . . ?
C67 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C68 C67 C72 118.4(9) . . ?
C68 C67 C66 121.4(8) . . ?
C72 C67 C66 120.2(8) . . ?
C69 C68 C67 123.1(9) . . ?
C69 C68 H68A 118.5 . . ?
C67 C68 H68A 118.5 . . ?
C68 C69 C70 116.2(9) . . ?
C68 C69 C73 124.7(9) . . ?
C70 C69 C73 119.1(9) . . ?
C69 C70 C71 123.7(9) . . ?
C69 C70 H70A 118.2 . . ?
C71 C70 H70A 118.2 . . ?
C72 C71 C70 114.9(9) . . ?
C72 C71 C77 124.6(10) . . ?
C70 C71 C77 120.2(9) . . ?
O7 C72 C71 118.8(9) . . ?
O7 C72 C67 117.6(8) . . ?
C71 C72 C67 123.5(9) . . ?
C74 C73 C69 112.1(9) . . ?
C74 C73 C76 107.6(9) . . ?
C69 C73 C76 109.8(9) . . ?
C74 C73 C75 108.0(9) . . ?
C69 C73 C75 109.4(9) . . ?
C76 C73 C75 109.9(9) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C77 C2 114.5(8) . . ?
C71 C77 H77A 108.6 . . ?
C2 C77 H77A 108.6 . . ?
C71 C77 H77B 108.6 . . ?
C2 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
O8 C78 C83 121.2(8) . . ?
O8 C78 C79 119.6(8) . . ?
C83 C78 C79 119.2(9) . . ?
C80 C79 C78 119.7(9) . . ?
C80 C79 C154 120.1(9) . . ?
C78 C79 C154 120.1(8) . . ?
C79 C80 C81 122.3(9) . . ?
C79 C80 H80A 118.9 . . ?
C81 C80 H80A 118.9 . . ?
C80 C81 C82 117.0(9) . . ?
C80 C81 C84 120.4(9) . . ?
C82 C81 C84 122.6(9) . . ?
C83 C82 C81 122.8(9) . . ?
C83 C82 H82A 118.6 . . ?
C81 C82 H82A 118.6 . . ?
C82 C83 C78 119.0(9) . . ?
C82 C83 C88 118.6(9) . . ?
C78 C83 C88 122.3(8) . . ?
C86 C84 C81 109.3(10) . . ?
C86 C84 C87 107.3(10) . . ?
C81 C84 C87 113.3(9) . . ?
C86 C84 C85 108.7(10) . . ?
C81 C84 C85 109.5(9) . . ?
C87 C84 C85 108.6(10) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C83 110.3(8) . . ?
C89 C88 H88A 109.6 . . ?
C83 C88 H88A 109.6 . . ?
C89 C88 H88B 109.6 . . ?
C83 C88 H88B 109.6 . . ?
H88A C88 H88B 108.1 . . ?
C94 C89 C90 118.3(9) . . ?
C94 C89 C88 120.3(8) . . ?
C90 C89 C88 121.4(9) . . ?
C91 C90 C89 123.0(10) . . ?
C91 C90 H90A 118.5 . . ?
C89 C90 H90A 118.5 . . ?
C90 C91 C92 116.5(9) . . ?
C90 C91 C95 122.3(10) . . ?
C92 C91 C95 121.2(9) . . ?
C93 C92 C91 124.0(9) . . ?
C93 C92 H92A 118.0 . . ?
C91 C92 H92A 118.0 . . ?
C92 C93 C94 115.8(9) . . ?
C92 C93 C99 121.7(8) . . ?
C94 C93 C99 122.4(9) . . ?
O9 C94 C89 120.0(8) . . ?
O9 C94 C93 117.2(8) . . ?
C89 C94 C93 122.4(9) . . ?
C98 C95 C91 109.2(9) . . ?
C98 C95 C96 108.1(11) . . ?
C91 C95 C96 113.0(9) . . ?
C98 C95 C97 108.2(10) . . ?
C91 C95 C97 109.3(9) . . ?
C96 C95 C97 109.0(11) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C93 C99 C100 112.4(8) . . ?
C93 C99 H99A 109.1 . . ?
C100 C99 H99A 109.1 . . ?
C93 C99 H99B 109.1 . . ?
C100 C99 H99B 109.1 . . ?
H99A C99 H99B 107.9 . . ?
C101 C100 C105 119.4(8) . . ?
C101 C100 C99 118.4(8) . . ?
C105 C100 C99 122.2(8) . . ?
C100 C101 C102 120.9(8) . . ?
C100 C101 H10D 119.6 . . ?
C102 C101 H10D 119.6 . . ?
C103 C102 C101 116.6(9) . . ?
C103 C102 C106 124.0(8) . . ?
C101 C102 C106 119.2(8) . . ?
C104 C103 C102 124.8(9) . . ?
C104 C103 H10E 117.6 . . ?
C102 C103 H10E 117.6 . . ?
C103 C104 C105 116.9(9) . . ?
C103 C104 C110 120.1(8) . . ?
C105 C104 C110 123.0(8) . . ?
O10 C105 C100 120.2(8) . . ?
O10 C105 C104 118.4(8) . . ?
C100 C105 C104 121.3(8) . . ?
C109 C106 C107 109.1(9) . . ?
C109 C106 C108 107.2(8) . . ?
C107 C106 C108 108.9(9) . . ?
C109 C106 C102 109.0(8) . . ?
C107 C106 C102 111.8(8) . . ?
C108 C106 C102 110.7(8) . . ?
C106 C107 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C108 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C109 H10L 109.5 . . ?
C106 C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C106 C109 H10N 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C104 C110 C111 113.6(8) . . ?
C104 C110 H11D 108.9 . . ?
C111 C110 H11D 108.9 . . ?
C104 C110 H11E 108.9 . . ?
C111 C110 H11E 108.9 . . ?
H11D C110 H11E 107.7 . . ?
C112 C111 C116 117.8(9) . . ?
C112 C111 C110 121.5(8) . . ?
C116 C111 C110 120.7(8) . . ?
C111 C112 C113 121.2(9) . . ?
C111 C112 H11F 119.4 . . ?
C113 C112 H11F 119.4 . . ?
C114 C113 C112 117.3(9) . . ?
C114 C113 C117 125.8(10) . . ?
C112 C113 C117 116.9(9) . . ?
C113 C114 C115 123.8(10) . . ?
C113 C114 H11G 118.1 . . ?
C115 C114 H11G 118.1 . . ?
C116 C115 C114 118.4(9) . . ?
C116 C115 C121 120.8(9) . . ?
C114 C115 C121 120.6(9) . . ?
C115 C116 O11 119.4(9) . . ?
C115 C116 C111 121.1(9) . . ?
O11 C116 C111 119.3(9) . . ?
C113 C117 C119 111.1(9) . . ?
C113 C117 C120 111.1(9) . . ?
C119 C117 C120 108.6(9) . . ?
C113 C117 C118 110.1(9) . . ?
C119 C117 C118 109.0(10) . . ?
C120 C117 C118 106.9(9) . . ?
C117 C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C117 C118 H11J 109.5 . . ?
H11H C118 H11J 109.5 . . ?
H11I C118 H11J 109.5 . . ?
C117 C119 H11K 109.5 . . ?
C117 C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C117 C119 H11M 109.5 . . ?
H11K C119 H11M 109.5 . . ?
H11L C119 H11M 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C117 C120 H12D 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
C122 C121 C115 111.6(8) . . ?
C122 C121 H12E 109.3 . . ?
C115 C121 H12E 109.3 . . ?
C122 C121 H12F 109.3 . . ?
C115 C121 H12F 109.3 . . ?
H12E C121 H12F 108.0 . . ?
C123 C122 C127 117.9(9) . . ?
C123 C122 C121 120.0(9) . . ?
C127 C122 C121 122.2(9) . . ?
C122 C123 C124 122.9(9) . . ?
C122 C123 H12G 118.6 . . ?
C124 C123 H12G 118.6 . . ?
C123 C124 C125 115.9(9) . . ?
C123 C124 C128 123.1(9) . . ?
C125 C124 C128 121.0(9) . . ?
C126 C125 C124 123.1(10) . . ?
C126 C125 H12H 118.4 . . ?
C124 C125 H12H 118.4 . . ?
C125 C126 C127 119.0(9) . . ?
C125 C126 C132 121.2(9) . . ?
C127 C126 C132 119.7(9) . . ?
O12 C127 C126 117.9(9) . . ?
O12 C127 C122 120.9(9) . . ?
C126 C127 C122 121.2(9) . . ?
C129 C128 C124 110.2(9) . . ?
C129 C128 C130 107.5(10) . . ?
C124 C128 C130 111.5(9) . . ?
C129 C128 C131 108.9(10) . . ?
C124 C128 C131 109.6(9) . . ?
C130 C128 C131 109.1(10) . . ?
C128 C129 H12I 109.5 . . ?
C128 C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
C128 C129 H12K 109.5 . . ?
H12I C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
C128 C130 H13C 109.5 . . ?
C128 C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
C128 C130 H13E 109.5 . . ?
H13C C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
C128 C131 H13G 109.5 . . ?
H13F C131 H13G 109.5 . . ?
C128 C131 H13H 109.5 . . ?
H13F C131 H13H 109.5 . . ?
H13G C131 H13H 109.5 . . ?
C126 C132 C133 113.7(8) . . ?
C126 C132 H13I 108.8 . . ?
C133 C132 H13I 108.8 . . ?
C126 C132 H13J 108.8 . . ?
C133 C132 H13J 108.8 . . ?
H13I C132 H13J 107.7 . . ?
C134 C133 C138 118.6(9) . . ?
C134 C133 C132 120.3(9) . . ?
C138 C133 C132 120.9(9) . . ?
C133 C134 C135 123.4(10) . . ?
C133 C134 H13K 118.3 . . ?
C135 C134 H13K 118.3 . . ?
C136 C135 C134 116.1(9) . . ?
C136 C135 C139 122.8(9) . . ?
C134 C135 C139 121.0(9) . . ?
C135 C136 C137 124.3(9) . . ?
C135 C136 H13L 117.9 . . ?
C137 C136 H13L 117.9 . . ?
C136 C137 C138 116.3(9) . . ?
C136 C137 C143 122.3(9) . . ?
C138 C137 C143 120.9(9) . . ?
O13 C138 C133 122.9(9) . . ?
O13 C138 C137 116.5(8) . . ?
C133 C138 C137 120.4(9) . . ?
C14C C139 C141 140(2) . . ?
C14C C139 C14A 109.9(10) . . ?
C141 C139 C14A 51.7(15) . . ?
C14C C139 C142 51.5(13) . . ?
C141 C139 C142 109.0(13) . . ?
C14A C139 C142 130.0(18) . . ?
C14C C139 C135 111.1(11) . . ?
C141 C139 C135 108.8(19) . . ?
C14A C139 C135 112.5(11) . . ?
C142 C139 C135 117.5(16) . . ?
C14C C139 C140 59.7(13) . . ?
C141 C139 C140 107.1(13) . . ?
C14A C139 C140 56.5(14) . . ?
C142 C139 C140 106.7(13) . . ?
C135 C139 C140 107.2(17) . . ?
C14C C139 C14B 108.0(10) . . ?
C141 C139 C14B 59.0(14) . . ?
C14A C139 C14B 107.0(9) . . ?
C142 C139 C14B 57.2(13) . . ?
C135 C139 C14B 108.2(11) . . ?
C140 C139 C14B 144.6(19) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14Q 109.5 . . ?
C139 C141 H14R 109.5 . . ?
H14Q C141 H14R 109.5 . . ?
C139 C141 H14S 109.5 . . ?
H14Q C141 H14S 109.5 . . ?
H14R C141 H14S 109.5 . . ?
C139 C142 H14T 109.5 . . ?
C139 C142 H14U 109.5 . . ?
H14T C142 H14U 109.5 . . ?
C139 C142 H14V 109.5 . . ?
H14T C142 H14V 109.5 . . ?
H14U C142 H14V 109.5 . . ?
C139 C14A H14D 109.5 . . ?
C139 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C139 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C139 C14B H14N 109.5 . . ?
C139 C14B H14O 109.5 . . ?
H14N C14B H14O 109.5 . . ?
C139 C14B H14P 109.5 . . ?
H14N C14B H14P 109.5 . . ?
H14O C14B H14P 109.5 . . ?
C139 C14C H14G 109.5 . . ?
C139 C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
C139 C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C137 C143 C144 112.7(8) . . ?
C137 C143 H14J 109.0 . . ?
C144 C143 H14J 109.0 . . ?
C137 C143 H14K 109.0 . . ?
C144 C143 H14K 109.0 . . ?
H14J C143 H14K 107.8 . . ?
C145 C144 C149 119.7(9) . . ?
C145 C144 C143 120.4(8) . . ?
C149 C144 C143 119.8(8) . . ?
C146 C145 C144 122.6(9) . . ?
C146 C145 H14L 118.7 . . ?
C144 C145 H14L 118.7 . . ?
C145 C146 C147 117.8(9) . . ?
C145 C146 C150 120.6(9) . . ?
C147 C146 C150 121.2(9) . . ?
C148 C147 C146 121.7(9) . . ?
C148 C147 H14M 119.2 . . ?
C146 C147 H14M 119.2 . . ?
C147 C148 C149 120.6(9) . . ?
C147 C148 C154 118.8(8) . . ?
C149 C148 C154 120.5(8) . . ?
O14 C149 C144 119.8(8) . . ?
O14 C149 C148 122.8(8) . . ?
C144 C149 C148 117.4(8) . . ?
C153 C150 C15B 115.4(15) . . ?
C153 C150 C146 112.3(9) . . ?
C15B C150 C146 112.0(13) . . ?
C153 C150 C151 118.6(14) . . ?
C15B C150 C151 80.8(16) . . ?
C146 C150 C151 114.1(13) . . ?
C153 C150 C152 97.9(15) . . ?
C15B C150 C152 26.3(12) . . ?
C146 C150 C152 104.8(14) . . ?
C151 C150 C152 106.6(16) . . ?
C153 C150 C15A 103.0(13) . . ?
C15B C150 C15A 106.7(15) . . ?
C146 C150 C15A 106.3(12) . . ?
C151 C150 C15A 26.2(11) . . ?
C152 C150 C15A 131.9(18) . . ?
C150 C151 H15Z 109.5 . . ?
C150 C151 H16Y 109.5 . . ?
H15Z C151 H16Y 109.5 . . ?
C150 C151 H16Z 109.5 . . ?
H15Z C151 H16Z 109.5 . . ?
H16Y C151 H16Z 109.5 . . ?
C150 C152 H17W 109.5 . . ?
C150 C152 H17X 109.5 . . ?
H17W C152 H17X 109.5 . . ?
C150 C152 H17Y 109.5 . . ?
H17W C152 H17Y 109.5 . . ?
H17X C152 H17Y 109.5 . . ?
C150 C15A H15B 109.5 . . ?
C150 C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C150 C15A H15D 109.5 . . ?
H15B C15A H15D 109.5 . . ?
H15C C15A H15D 109.5 . . ?
C150 C15B H15E 109.5 . . ?
C150 C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C150 C15B H15G 109.5 . . ?
H15E C15B H15G 109.5 . . ?
H15F C15B H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C150 C153 H15J 109.5 . . ?
H15H C153 H15J 109.5 . . ?
H15I C153 H15J 109.5 . . ?
C79 C154 C148 112.9(7) . . ?
C79 C154 H15K 109.0 . . ?
C148 C154 H15K 109.0 . . ?
C79 C154 H15L 109.0 . . ?
C148 C154 H15L 109.0 . . ?
H15K C154 H15L 107.8 . . ?
O18 C155 H15M 109.5 . . ?
O18 C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
O18 C155 H15O 109.5 . . ?
H15M C155 H15O 109.5 . . ?
H15N C155 H15O 109.5 . . ?
O18 C156 C157 107.8(8) . . ?
O18 C156 H15P 110.2 . . ?
C157 C156 H15P 110.2 . . ?
O18 C156 H15Q 110.2 . . ?
C157 C156 H15Q 110.2 . . ?
H15P C156 H15Q 108.5 . . ?
O17 C157 C156 113.1(9) . . ?
O17 C157 H15R 109.0 . . ?
C156 C157 H15R 109.0 . . ?
O17 C157 H15S 109.0 . . ?
C156 C157 H15S 109.0 . . ?
H15R C157 H15S 107.8 . . ?
O17 C158 H15T 109.5 . . ?
O17 C158 H15U 109.5 . . ?
H15T C158 H15U 109.5 . . ?
O17 C158 H15V 109.5 . . ?
H15T C158 H15V 109.5 . . ?
H15U C158 H15V 109.5 . . ?
O19 C159 H15W 109.5 . . ?
O19 C159 H15X 109.5 . . ?
H15W C159 H15X 109.5 . . ?
O19 C159 H15Y 109.5 . . ?
H15W C159 H15Y 109.5 . . ?
H15X C159 H15Y 109.5 . . ?
O19 C160 C161 108.8(8) . . ?
O19 C160 H16A 109.9 . . ?
C161 C160 H16A 109.9 . . ?
O19 C160 H16B 109.9 . . ?
C161 C160 H16B 109.9 . . ?
H16A C160 H16B 108.3 . . ?
O20 C161 C160 112.6(8) . . ?
O20 C161 H16C 109.1 . . ?
C160 C161 H16C 109.1 . . ?
O20 C161 H16D 109.1 . . ?
C160 C161 H16D 109.1 . . ?
H16C C161 H16D 107.8 . . ?
O20 C162 H16E 109.5 . . ?
O20 C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
O20 C162 H16G 109.5 . . ?
H16E C162 H16G 109.5 . . ?
H16F C162 H16G 109.5 . . ?
O21 C163 H16H 109.5 . . ?
O21 C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
O21 C163 H16J 109.5 . . ?
H16H C163 H16J 109.5 . . ?
H16I C163 H16J 109.5 . . ?
O21 C164 C165 115.8(16) . . ?
O21 C164 H16K 108.3 . . ?
C165 C164 H16K 108.3 . . ?
O21 C164 H16L 108.3 . . ?
C165 C164 H16L 108.3 . . ?
H16K C164 H16L 107.4 . . ?
O22 C165 C164 119(2) . . ?
O22 C165 H16M 107.7 . . ?
C164 C165 H16M 107.7 . . ?
O22 C165 H16X 107.7 . . ?
C164 C165 H16X 107.7 . . ?
H16M C165 H16X 107.1 . . ?
O23 C167 H16N 109.5 . . ?
O23 C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
O23 C167 H16P 109.5 . . ?
H16N C167 H16P 109.5 . . ?
H16O C167 H16P 109.5 . . ?
O23 C168 C169 108.8(11) . . ?
O23 C168 H16Q 109.9 . . ?
C169 C168 H16Q 109.9 . . ?
O23 C168 H16R 109.9 . . ?
C169 C168 H16R 109.9 . . ?
H16Q C168 H16R 108.3 . . ?
O24 C169 C168 107.2(11) . . ?
O24 C169 H16S 110.3 . . ?
C168 C169 H16S 110.3 . . ?
O24 C169 H16T 110.3 . . ?
C168 C169 H16T 110.3 . . ?
H16S C169 H16T 108.5 . . ?
O24 C170 H17A 109.5 . . ?
O24 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
O24 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
O25 C171 H17D 109.5 . . ?
O25 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
O25 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
O25 C172 C173 107.6(9) . . ?
O25 C172 H17G 110.2 . . ?
C173 C172 H17G 110.2 . . ?
O25 C172 H17H 110.2 . . ?
C173 C172 H17H 110.2 . . ?
H17G C172 H17H 108.5 . . ?
O26 C173 C172 111.7(10) . . ?
O26 C173 H17I 109.3 . . ?
C172 C173 H17I 109.3 . . ?
O26 C173 H17J 109.3 . . ?
C172 C173 H17J 109.3 . . ?
H17I C173 H17J 107.9 . . ?
O26 C174 H17K 109.5 . . ?
O26 C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
O26 C174 H17M 109.5 . . ?
H17K C174 H17M 109.5 . . ?
H17L C174 H17M 109.5 . . ?
C176 C175 H17N 109.5 . . ?
C176 C175 H17O 109.5 . . ?
H17N C175 H17O 109.5 . . ?
C176 C175 H17P 109.5 . . ?
H17N C175 H17P 109.5 . . ?
H17O C175 H17P 109.5 . . ?
C175 C176 C177 117.4(19) . . ?
C175 C176 H17Q 121.3 . . ?
C177 C176 H17Q 121.3 . . ?
C176 C177 C178 107.7(17) . . ?
C176 C177 H17R 110.2 . . ?
C178 C177 H17R 110.2 . . ?
C176 C177 H17S 110.2 . . ?
C178 C177 H17S 110.2 . . ?
H17R C177 H17S 108.5 . . ?
C179 C178 C177 108.0(17) . . ?
C179 C178 H17T 110.1 . . ?
C177 C178 H17T 110.1 . . ?
C179 C178 H17U 110.1 . . ?
C177 C178 H17U 110.1 . . ?
H17T C178 H17U 108.4 . . ?
C180 C179 C178 112.3(17) . . ?
C180 C179 H17V 123.8 . . ?
C178 C179 H17V 123.8 . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C182 C181 H18D 109.5 . . ?
C182 C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
C182 C181 H18F 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C183 C182 C181 114.0(10) . . ?
C183 C182 H18G 123.0 . . ?
C181 C182 H18G 123.0 . . ?
C182 C183 C184 109.4(10) . . ?
C182 C183 H18H 109.8 . . ?
C184 C183 H18H 109.8 . . ?
C182 C183 H18I 109.8 . . ?
C184 C183 H18I 109.8 . . ?
H18H C183 H18I 108.2 . . ?
C185 C184 C183 110.0(10) . . ?
C185 C184 H18J 109.7 . . ?
C183 C184 H18J 109.7 . . ?
C185 C184 H18K 109.7 . . ?
C183 C184 H18K 109.7 . . ?
H18J C184 H18K 108.2 . . ?
C186 C185 C184 115.4(11) . . ?
C186 C185 H18L 122.3 . . ?
C184 C185 H18L 122.3 . . ?
C185 C186 H18M 109.5 . . ?
C185 C186 H18N 109.5 . . ?
H18M C186 H18N 109.5 . . ?
C185 C186 H18O 109.5 . . ?
H18M C186 H18O 109.5 . . ?
H18N C186 H18O 109.5 . . ?
O22 C166 H16U 109.5 . . ?
O22 C166 H16V 109.5 . . ?
H16U C166 H16V 109.5 . . ?
O22 C166 H16W 109.5 . . ?
H16U C166 H16W 109.5 . . ?
H16V C166 H16W 109.5 . . ?
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
Bi4 O16 2.174(6) . ?
Bi4 O8 2.190(7) . ?
Bi4 O15 2.214(6) . ?
Bi4 O9 2.270(6) . ?
Bi4 Bi2 3.5162(6) . ?
Bi4 Bi1 3.6882(5) . ?
Bi4 Bi3 3.6928(5) . ?
O1 C1 1.374(10) . ?
O1 Bi1 2.188(6) . ?
C1 C2 1.405(13) . ?
C1 C6 1.407(13) . ?
Bi2 O15 2.180(6) . ?
Bi2 O3 2.209(6) . ?
Bi2 O16 2.220(6) . ?
Bi2 O2 2.251(6) . ?
Bi2 Bi3 3.6720(5) . ?
Bi2 Bi1 3.6821(5) . ?
O2 C17 1.364(11) . ?
O2 Bi1 2.439(6) . ?
C2 C3 1.400(13) . ?
C2 C77 1.511(13) . ?
Bi1 O14 2.151(6) . ?
Bi1 O15 2.172(6) . ?
Bi1 O8 2.655(6) . ?
O3 C28 1.369(11) . ?
O3 Bi3 2.622(6) . ?
C3 C4 1.392(14) . ?
C3 H3A 0.9500 . ?
Bi3 O4 2.157(6) . ?
Bi3 O16 2.174(6) . ?
Bi3 O10 2.194(6) . ?
Bi3 O9 2.459(7) . ?
O4 C39 1.372(11) . ?
C4 C5 1.375(14) . ?
C4 C7 1.525(13) . ?
O5 C50 1.396(12) . ?
O5 H5A 0.8400 . ?
C5 C6 1.388(13) . ?
C5 H5B 0.9500 . ?
O6 C61 1.355(12) . ?
O6 H6A 0.8400 . ?
C6 C11 1.517(13) . ?
O7 C72 1.364(11) . ?
O7 H7A 0.8400 . ?
C7 C8 1.500(15) . ?
C7 C9 1.539(13) . ?
C7 C10 1.545(13) . ?
O8 C78 1.381(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C94 1.377(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O10 C105 1.391(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O11 C116 1.393(11) . ?
O11 H11A 0.8400 . ?
C11 C12 1.506(13) . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
O12 C127 1.373(11) . ?
O12 H12A 0.8400 . ?
C12 C17 1.372(13) . ?
C12 C13 1.410(13) . ?
C13 C14 1.393(14) . ?
C13 H13A 0.9500 . ?
O13 C138 1.375(12) . ?
O13 H13B 0.8400 . ?
C14 C15 1.401(13) . ?
C14 C18 1.533(14) . ?
O14 C149 1.344(11) . ?
C15 C16 1.388(14) . ?
C15 H15A 0.9500 . ?
C16 C17 1.433(14) . ?
C16 C22 1.506(13) . ?
O17 C157 1.423(12) . ?
O17 C158 1.441(12) . ?
C18 C20 1.525(15) . ?
C18 C21 1.528(15) . ?
C18 C19 1.532(16) . ?
O18 C155 1.429(13) . ?
O18 C156 1.429(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O19 C160 1.408(12) . ?
O19 C159 1.418(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O20 C162 1.415(11) . ?
O20 C161 1.443(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O21 C164 1.364(16) . ?
O21 C163 1.406(18) . ?
C22 C23 1.517(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O22 C165 1.23(3) . ?
O22 C166 1.36(3) . ?
C23 C24 1.387(13) . ?
C23 C28 1.395(13) . ?
O23 C168 1.399(15) . ?
O23 C167 1.420(14) . ?
C24 C25 1.376(15) . ?
C24 H24A 0.9500 . ?
O24 C170 1.407(16) . ?
O24 C169 1.423(16) . ?
C25 C26 1.388(14) . ?
C25 C29 1.548(15) . ?
O25 C172 1.410(13) . ?
O25 C171 1.424(13) . ?
C26 C27 1.394(13) . ?
C26 H26A 0.9500 . ?
O26 C174 1.399(15) . ?
O26 C173 1.410(15) . ?
C27 C28 1.419(13) . ?
C27 C33 1.493(13) . ?
C29 C31 1.505(19) . ?
C29 C30 1.534(17) . ?
C29 C32 1.536(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.495(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.405(14) . ?
C34 C39 1.415(13) . ?
C35 C36 1.398(13) . ?
C35 H35A 0.9500 . ?
C36 C37 1.399(14) . ?
C36 C40 1.538(14) . ?
C37 C38 1.384(13) . ?
C37 H37A 0.9500 . ?
C38 C39 1.419(13) . ?
C38 C44 1.513(13) . ?
C40 C41 1.523(15) . ?
C40 C43 1.524(16) . ?
C40 C42 1.526(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.517(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.377(12) . ?
C45 C50 1.405(14) . ?
C46 C47 1.395(14) . ?
C46 H46A 0.9500 . ?
C47 C48 1.400(14) . ?
C47 C51 1.529(14) . ?
C48 C49 1.364(14) . ?
C48 H48A 0.9500 . ?
C49 C50 1.378(14) . ?
C49 C55 1.541(14) . ?
C51 C53 1.520(16) . ?
C51 C52 1.526(15) . ?
C51 C54 1.547(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.494(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.389(14) . ?
C56 C61 1.410(14) . ?
C57 C58 1.379(13) . ?
C57 H57A 0.9500 . ?
C58 C59 1.407(15) . ?
C58 C62 1.541(15) . ?
C59 C60 1.390(14) . ?
C59 H59A 0.9500 . ?
C60 C61 1.389(14) . ?
C60 C66 1.515(14) . ?
C62 C64 1.497(16) . ?
C62 C65 1.531(19) . ?
C62 C63 1.533(18) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.531(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.388(13) . ?
C67 C72 1.400(13) . ?
C68 C69 1.384(14) . ?
C68 H68A 0.9500 . ?
C69 C70 1.406(14) . ?
C69 C73 1.530(13) . ?
C70 C71 1.449(14) . ?
C70 H70A 0.9500 . ?
C71 C72 1.376(13) . ?
C71 C77 1.450(14) . ?
C73 C74 1.515(15) . ?
C73 C76 1.537(15) . ?
C73 C75 1.541(15) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.409(12) . ?
C78 C79 1.417(13) . ?
C79 C80 1.381(13) . ?
C79 C154 1.495(13) . ?
C80 C81 1.401(14) . ?
C80 H80A 0.9500 . ?
C81 C82 1.402(14) . ?
C81 C84 1.526(14) . ?
C82 C83 1.389(13) . ?
C82 H82A 0.9500 . ?
C83 C88 1.515(13) . ?
C84 C86 1.526(17) . ?
C84 C87 1.529(16) . ?
C84 C85 1.537(16) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.500(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C94 1.380(13) . ?
C89 C90 1.399(13) . ?
C90 C91 1.380(14) . ?
C90 H90A 0.9500 . ?
C91 C92 1.404(14) . ?
C91 C95 1.530(14) . ?
C92 C93 1.398(14) . ?
C92 H92A 0.9500 . ?
C93 C94 1.421(13) . ?
C93 C99 1.492(14) . ?
C95 C98 1.524(16) . ?
C95 C96 1.534(17) . ?
C95 C97 1.547(16) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.519(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.388(13) . ?
C100 C105 1.405(13) . ?
C101 C102 1.423(13) . ?
C101 H10D 0.9500 . ?
C102 C103 1.390(13) . ?
C102 C106 1.542(13) . ?
C103 C104 1.375(13) . ?
C103 H10E 0.9500 . ?
C104 C105 1.408(12) . ?
C104 C110 1.503(13) . ?
C106 C109 1.497(14) . ?
C106 C107 1.511(14) . ?
C106 C108 1.529(14) . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C110 C111 1.525(13) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.387(12) . ?
C111 C116 1.405(13) . ?
C112 C113 1.419(14) . ?
C112 H11F 0.9500 . ?
C113 C114 1.336(14) . ?
C113 C117 1.533(14) . ?
C114 C115 1.383(13) . ?
C114 H11G 0.9500 . ?
C115 C116 1.366(14) . ?
C115 C121 1.526(13) . ?
C117 C119 1.542(15) . ?
C117 C120 1.542(16) . ?
C117 C118 1.543(15) . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C121 C122 1.505(14) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C122 C123 1.388(14) . ?
C122 C127 1.394(13) . ?
C123 C124 1.398(14) . ?
C123 H12G 0.9500 . ?
C124 C125 1.404(13) . ?
C124 C128 1.533(14) . ?
C125 C126 1.360(14) . ?
C125 H12H 0.9500 . ?
C126 C127 1.385(14) . ?
C126 C132 1.524(13) . ?
C128 C129 1.520(16) . ?
C128 C130 1.534(15) . ?
C128 C131 1.536(17) . ?
C129 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C132 C133 1.524(14) . ?
C132 H13I 0.9900 . ?
C132 H13J 0.9900 . ?
C133 C134 1.375(14) . ?
C133 C138 1.395(14) . ?
C134 C135 1.382(14) . ?
C134 H13K 0.9500 . ?
C135 C136 1.381(14) . ?
C135 C139 1.532(14) . ?
C136 C137 1.395(13) . ?
C136 H13L 0.9500 . ?
C137 C138 1.419(14) . ?
C137 C143 1.459(13) . ?
C139 C14C 1.513(15) . ?
C139 C141 1.523(17) . ?
C139 C14A 1.525(14) . ?
C139 C142 1.530(16) . ?
C139 C140 1.551(17) . ?
C139 C14B 1.553(14) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14Q 0.9800 . ?
C141 H14R 0.9800 . ?
C141 H14S 0.9800 . ?
C142 H14T 0.9800 . ?
C142 H14U 0.9800 . ?
C142 H14V 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C14B H14N 0.9800 . ?
C14B H14O 0.9800 . ?
C14B H14P 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C143 C144 1.545(13) . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C144 C145 1.388(13) . ?
C144 C149 1.415(13) . ?
C145 C146 1.381(14) . ?
C145 H14L 0.9500 . ?
C146 C147 1.390(14) . ?
C146 C150 1.533(14) . ?
C147 C148 1.380(13) . ?
C147 H14M 0.9500 . ?
C148 C149 1.424(12) . ?
C148 C154 1.514(12) . ?
C150 C153 1.493(15) . ?
C150 C15B 1.528(16) . ?
C150 C151 1.537(16) . ?
C150 C152 1.554(17) . ?
C150 C15A 1.556(16) . ?
C151 H15Z 0.9800 . ?
C151 H16Y 0.9800 . ?
C151 H16Z 0.9800 . ?
C152 H17W 0.9800 . ?
C152 H17X 0.9800 . ?
C152 H17Y 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C153 H15J 0.9800 . ?
C154 H15K 0.9900 . ?
C154 H15L 0.9900 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 H15O 0.9800 . ?
C156 C157 1.511(15) . ?
C156 H15P 0.9900 . ?
C156 H15Q 0.9900 . ?
C157 H15R 0.9900 . ?
C157 H15S 0.9900 . ?
C158 H15T 0.9800 . ?
C158 H15U 0.9800 . ?
C158 H15V 0.9800 . ?
C159 H15W 0.9800 . ?
C159 H15X 0.9800 . ?
C159 H15Y 0.9800 . ?
C160 C161 1.510(14) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C162 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C163 H16J 0.9800 . ?
C164 C165 1.47(3) . ?
C164 H16K 0.9900 . ?
C164 H16L 0.9900 . ?
C165 H16M 0.9900 . ?
C165 H16X 0.9900 . ?
C167 H16N 0.9800 . ?
C167 H16O 0.9800 . ?
C167 H16P 0.9800 . ?
C168 C169 1.503(18) . ?
C168 H16Q 0.9900 . ?
C168 H16R 0.9900 . ?
C169 H16S 0.9900 . ?
C169 H16T 0.9900 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 C173 1.489(16) . ?
C172 H17G 0.9900 . ?
C172 H17H 0.9900 . ?
C173 H17I 0.9900 . ?
C173 H17J 0.9900 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C174 H17M 0.9800 . ?
C175 C176 1.29(3) . ?
C175 H17N 0.9800 . ?
C175 H17O 0.9800 . ?
C175 H17P 0.9800 . ?
C176 C177 1.38(2) . ?
C176 H17Q 0.9500 . ?
C177 C178 1.44(3) . ?
C177 H17R 0.9900 . ?
C177 H17S 0.9900 . ?
C178 C179 1.43(3) . ?
C178 H17T 0.9900 . ?
C178 H17U 0.9900 . ?
C179 C180 1.39(3) . ?
C179 H17V 0.9500 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 C182 1.407(15) . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C182 C183 1.394(14) . ?
C182 H18G 0.9500 . ?
C183 C184 1.482(16) . ?
C183 H18H 0.9900 . ?
C183 H18I 0.9900 . ?
C184 C185 1.411(15) . ?
C184 H18J 0.9900 . ?
C184 H18K 0.9900 . ?
C185 C186 1.377(15) . ?
C185 H18L 0.9500 . ?
C186 H18M 0.9800 . ?
C186 H18N 0.9800 . ?
C186 H18O 0.9800 . ?
C166 H16U 0.9800 . ?
C166 H16V 0.9800 . ?
C166 H16W 0.9800 . ?
