#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/20/7242079.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_7242079
loop_
_publ_author_name
'Al-Azemi, Talal F.'
'Vinodh, Mickey'
_publ_section_title
;
 Concentration-dependent supramolecular self-assembly of
 A1/A2-asymmetric-difunctionalized pillar[5]arene
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2995
_journal_page_last               3002
_journal_paper_doi               10.1039/D1RA00078K
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C60 H72 Br2 O10'
_chemical_formula_weight         1112.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.379(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.9455(13)
_cell_length_b                   12.2323(5)
_cell_length_c                   24.7957(8)
_cell_measurement_reflns_used    34146
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     11686.4(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1624
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75664
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.997
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       Block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1311
_refine_ls_number_reflns         20167
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.2227
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3046
_refine_ls_wR_factor_ref         0.3723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8409
_reflns_number_total             20167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00078k2.cif
_cod_data_source_block           shelxl_sq
_cod_original_cell_volume        11686.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242079
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.893
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.76392(3) 1.14858(8) 0.41382(4) 0.0647(4) Uani 1 1 d . . . . .
O1 O 0.9321(2) 0.8394(7) 0.0923(3) 0.077(2) Uani 1 1 d . . . . .
O3 O 0.84035(14) 1.0900(4) -0.0146(2) 0.0408(14) Uani 1 1 d . . . . .
Br3 Br 0.81858(10) 1.0398(4) 0.25467(17) 0.289(2) Uani 1 1 d D U . . .
O4 O 0.80326(16) 0.7747(5) 0.1272(2) 0.0508(16) Uani 1 1 d . . . . .
Br4 Br 0.58381(7) 0.56914(17) 0.20310(8) 0.1619(10) Uani 1 1 d D U . . .
O5 O 0.83793(16) 1.4702(4) 0.0724(2) 0.0462(15) Uani 1 1 d . . . . .
O6 O 0.74873(15) 1.1438(5) 0.1193(2) 0.0445(15) Uani 1 1 d . . . . .
O7 O 0.93720(14) 1.4546(5) 0.2240(2) 0.0455(15) Uani 1 1 d . . . . .
O8 O 0.80346(15) 1.4109(5) 0.2722(2) 0.0417(14) Uani 1 1 d . . . . .
O9 O 0.98729(16) 1.0611(5) 0.2401(3) 0.0564(17) Uani 1 1 d . . . . .
O10 O 0.89653(19) 1.2002(5) 0.3769(2) 0.0602(19) Uani 1 1 d . . . . .
O11 O 0.68970(14) 0.6116(4) 0.1696(2) 0.0398(14) Uani 1 1 d . . . . .
O12 O 0.70881(15) 1.0024(4) 0.2811(2) 0.0432(15) Uani 1 1 d . . . . .
O13 O 0.66640(16) 0.3166(4) 0.3019(2) 0.0429(15) Uani 1 1 d . . . . .
O14 O 0.76291(15) 0.6404(5) 0.3685(2) 0.0457(15) Uani 1 1 d . . . . .
O15 O 0.55618(15) 0.3966(5) 0.3703(2) 0.0524(16) Uani 1 1 d . . . . .
O16 O 0.68056(14) 0.4842(4) 0.5035(2) 0.0386(13) Uani 1 1 d . . . . .
O17 O 0.51215(17) 0.7371(5) 0.2843(2) 0.0563(18) Uani 1 1 d . . . . .
O18 O 0.57508(15) 0.7423(5) 0.49884(19) 0.0427(14) Uani 1 1 d . . . . .
O19 O 0.58818(15) 0.8979(5) 0.1547(2) 0.0448(15) Uani 1 1 d . . . . .
O20 O 0.59773(15) 1.0361(5) 0.3693(2) 0.0427(14) Uani 1 1 d . . . . .
C1 C 0.9314(3) 0.8524(7) 0.2415(4) 0.051(3) Uani 1 1 d . . . . .
C2 C 0.9434(2) 0.8642(7) 0.1900(4) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.964965 0.895921 0.188610 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9235(3) 0.8290(7) 0.1418(3) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.8913(2) 0.7818(7) 0.1443(4) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.9007(2) 0.8033(7) 0.2435(4) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.8678(2) 0.7482(7) 0.0922(3) 0.046(2) Uani 1 1 d . . . . .
H7A H 0.854504 0.684113 0.099284 0.056 Uiso 1 1 calc R U . . .
H7B H 0.881836 0.729762 0.064269 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8429(2) 0.8426(6) 0.0722(3) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.8529(2) 0.9206(6) 0.0363(3) 0.0347(19) Uani 1 1 d . . . . .
H9 H 0.873771 0.912655 0.022629 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8317(2) 1.0097(6) 0.0210(3) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.8000(2) 1.0215(6) 0.0408(3) 0.0312(18) Uani 1 1 d . . . . .
C12 C 0.7904(2) 0.9428(6) 0.0747(3) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.769071 0.948453 0.087182 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8116(2) 0.8553(6) 0.0909(3) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.7768(2) 1.1196(6) 0.0238(3) 0.036(2) Uani 1 1 d . . . . .
H14A H 0.779498 1.140284 -0.013156 0.043 Uiso 1 1 calc R U . . .
H14B H 0.752768 1.098913 0.023801 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8805(2) 0.7687(7) 0.1956(4) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.859145 0.736029 0.197547 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7851(2) 1.2168(6) 0.0608(3) 0.0318(18) Uani 1 1 d . . . . .
C16 C 0.80724(19) 1.2979(6) 0.0484(3) 0.0304(18) Uani 1 1 d . . . . .
H16 H 0.816829 1.292736 0.016249 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8157(2) 1.3877(6) 0.0826(3) 0.0327(18) Uani 1 1 d . . . . .
C18 C 0.8011(2) 1.3985(6) 0.1299(3) 0.0313(18) Uani 1 1 d . . . . .
C19 C 0.77821(19) 1.3175(6) 0.1434(3) 0.0345(19) Uani 1 1 d . . . . .
H19 H 0.768077 1.323710 0.175032 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7708(2) 1.2269(6) 0.1086(3) 0.0354(19) Uani 1 1 d . . . . .
C21 C 0.8098(2) 1.4936(6) 0.1682(3) 0.0336(19) Uani 1 1 d . . . . .
H21A H 0.790104 1.510421 0.186560 0.040 Uiso 1 1 calc R U . . .
H21B H 0.814976 1.557631 0.147757 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8414(2) 1.4649(6) 0.2107(3) 0.0321(18) Uani 1 1 d . . . . .
C23 C 0.8750(2) 1.4763(6) 0.1997(3) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.878287 1.506166 0.166330 0.044 Uiso 1 1 calc R U . . .
C24 C 0.90317(19) 1.4461(6) 0.2347(3) 0.0299(17) Uani 1 1 d . . . . .
C25 C 0.8992(2) 1.4030(6) 0.2862(3) 0.0354(19) Uani 1 1 d . . . . .
C26 C 0.8661(2) 1.3931(6) 0.2987(3) 0.039(2) Uani 1 1 d . . . . .
H26 H 0.863003 1.365806 0.332722 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8372(2) 1.4225(6) 0.2622(3) 0.038(2) Uani 1 1 d . . . . .
C28 C 0.9304(2) 1.3628(6) 0.3265(3) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.950860 1.404818 0.321673 0.049 Uiso 1 1 calc R U . . .
H28B H 0.925850 1.373852 0.363571 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9370(2) 1.2431(6) 0.3175(3) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.9597(2) 1.2087(7) 0.2843(3) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.971908 1.261190 0.267681 0.049 Uiso 1 1 calc R U . . .
C31 C 0.9657(2) 1.0999(7) 0.2741(4) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.9251(3) 1.0520(7) 0.3344(3) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.913114 0.999534 0.351370 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9478(2) 1.0195(7) 0.3007(4) 0.048(2) Uani 1 1 d . . . . .
C34 C 0.9194(3) 1.1617(7) 0.3437(3) 0.049(2) Uani 1 1 d . . . . .
C36 C 0.9621(9) 0.852(3) 0.0844(10) 0.269(8) Uani 1 1 d . U . . .
H36A H 0.976727 0.798455 0.105351 0.323 Uiso 1 1 calc R U . . .
H36B H 0.969971 0.924161 0.097079 0.323 Uiso 1 1 calc R U . . .
C37 C 0.9657(5) 0.841(2) 0.0265(5) 0.279(7) Uani 1 1 d G U . . .
C38 C 0.9666(5) 0.9364(16) -0.0039(9) 0.276(8) Uani 1 1 d G U . . .
H38 H 0.971833 1.002837 0.013600 0.331 Uiso 1 1 calc R U . . .
C39 C 0.9597(6) 0.9322(16) -0.0605(9) 0.286(8) Uani 1 1 d G U . . .
H39 H 0.960279 0.995810 -0.080804 0.343 Uiso 1 1 calc R U . . .
C40 C 0.9519(5) 0.833(2) -0.0866(5) 0.299(8) Uani 1 1 d G U . . .
H40 H 0.947267 0.829980 -0.124438 0.359 Uiso 1 1 calc R U . . .
C41 C 0.9510(6) 0.7377(16) -0.0562(10) 0.301(8) Uani 1 1 d G U . . .
H41 H 0.945808 0.671175 -0.073668 0.361 Uiso 1 1 calc R U . . .
C42 C 0.9579(6) 0.7419(16) 0.0004(9) 0.293(8) Uani 1 1 d G U . . .
H42 H 0.957362 0.678200 0.020737 0.352 Uiso 1 1 calc R U . . .
C35 C 0.9541(3) 0.8985(7) 0.2909(4) 0.055(3) Uani 1 1 d . . . . .
H11A H 0.978179 0.888317 0.286421 0.066 Uiso 1 1 calc R U . . .
H11B H 0.949951 0.857518 0.322795 0.066 Uiso 1 1 calc R U . . .
O2 O 0.89087(18) 0.7913(6) 0.2938(3) 0.0704(19) Uani 1 1 d D U . . .
C45 C 0.8713(3) 1.0739(9) -0.0385(4) 0.062(3) Uani 1 1 d . . . . .
H45A H 0.869682 1.006092 -0.058205 0.074 Uiso 1 1 calc R U . . .
H45B H 0.890961 1.071889 -0.010320 0.074 Uiso 1 1 calc R U . . .
H45C H 0.873903 1.133011 -0.063064 0.074 Uiso 1 1 calc R U . . .
C43 C 0.8595(3) 0.7291(10) 0.2955(4) 0.087(3) Uani 1 1 d D U . . .
H43A H 0.859777 0.661661 0.274968 0.105 Uiso 1 1 calc R U . . .
H43B H 0.839146 0.771125 0.280914 0.105 Uiso 1 1 calc R U . . .
C44 C 0.8600(4) 0.7058(12) 0.3561(4) 0.114(3) Uani 1 1 d D U . . .
H44A H 0.883342 0.686808 0.372965 0.137 Uiso 0.58(2) 1 calc R U P A 1
H44B H 0.844703 0.645359 0.361073 0.137 Uiso 0.58(2) 1 calc R U P A 1
H44C H 0.878571 0.653505 0.366317 0.137 Uiso 0.42(2) 1 calc R U P A 2
H44D H 0.838535 0.668131 0.359374 0.137 Uiso 0.42(2) 1 calc R U P A 2
Br1A Br 0.8441(5) 0.8416(7) 0.3901(6) 0.185(5) Uani 0.58(2) 1 d . U P A 1
Br1B Br 0.8649(5) 0.8067(14) 0.4064(3) 0.162(4) Uani 0.42(2) 1 d . U P A 2
C46 C 0.7720(4) 0.7853(9) 0.1460(5) 0.091(4) Uani 1 1 d . . . . .
H46A H 0.753689 0.789257 0.115683 0.109 Uiso 1 1 calc R U . . .
H46B H 0.772136 0.850898 0.167348 0.109 Uiso 1 1 calc R U . . .
H46C H 0.768361 0.723342 0.168235 0.109 Uiso 1 1 calc R U . . .
C47 C 0.8512(3) 1.4643(9) 0.0215(4) 0.082(4) Uani 1 1 d . . . . .
H47A H 0.832306 1.467161 -0.008017 0.098 Uiso 1 1 calc R U . . .
H47B H 0.863697 1.397062 0.019712 0.098 Uiso 1 1 calc R U . . .
H47C H 0.866552 1.524859 0.018672 0.098 Uiso 1 1 calc R U . . .
C48 C 0.7311(3) 1.1545(9) 0.1656(4) 0.071(3) Uani 1 1 d . . . . .
H48A H 0.717106 1.219492 0.161974 0.085 Uiso 1 1 calc R U . . .
H48B H 0.747765 1.159288 0.198067 0.085 Uiso 1 1 calc R U . . .
H48C H 0.716478 1.091939 0.167890 0.085 Uiso 1 1 calc R U . . .
C50 C 0.7978(3) 1.3611(7) 0.3212(3) 0.055(3) Uani 1 1 d . . . . .
H50A H 0.808749 1.403520 0.351468 0.066 Uiso 1 1 calc R U . . .
H50B H 0.807476 1.288737 0.323125 0.066 Uiso 1 1 calc R U . . .
H50C H 0.773320 1.356847 0.322469 0.066 Uiso 1 1 calc R U . . .
C49 C 0.9424(3) 1.5072(9) 0.1768(4) 0.063(3) Uani 1 1 d . . . . .
H10P H 0.966826 1.515553 0.176097 0.076 Uiso 1 1 calc R U . . .
H10Q H 0.931591 1.577883 0.175383 0.076 Uiso 1 1 calc R U . . .
H10R H 0.932347 1.464747 0.145878 0.076 Uiso 1 1 calc R U . . .
C51 C 1.0080(3) 1.1404(8) 0.2160(5) 0.070(3) Uani 1 1 d . . . . .
H51A H 1.021886 1.180993 0.244325 0.084 Uiso 1 1 calc R U . . .
H51B H 0.993010 1.189508 0.193372 0.084 Uiso 1 1 calc R U . . .
H51C H 1.022867 1.103268 0.194304 0.084 Uiso 1 1 calc R U . . .
C52 C 0.8737(3) 1.1233(10) 0.3978(5) 0.087(4) Uani 1 1 d . . . . .
H52A H 0.887148 1.072712 0.421814 0.104 Uiso 1 1 calc R U . . .
H52B H 0.860701 1.084145 0.368047 0.104 Uiso 1 1 calc R U . . .
H52C H 0.857992 1.161978 0.417479 0.104 Uiso 1 1 calc R U . . .
C53 C 0.6766(2) 0.8986(6) 0.2122(3) 0.0325(18) Uani 1 1 d . . . . .
C54 C 0.6712(2) 0.7995(6) 0.1843(3) 0.036(2) Uani 1 1 d . . . . .
H54 H 0.652457 0.792572 0.156655 0.044 Uiso 1 1 calc R U . . .
C55 C 0.6933(2) 0.7109(6) 0.1967(3) 0.0302(18) Uani 1 1 d . . . . .
C56 C 0.7204(2) 0.7164(6) 0.2398(3) 0.0288(17) Uani 1 1 d . . . . .
C57 C 0.7260(2) 0.8142(6) 0.2682(3) 0.0325(18) Uani 1 1 d . . . . .
H57 H 0.744357 0.819970 0.296659 0.039 Uiso 1 1 calc R U . . .
C58 C 0.7045(2) 0.9032(6) 0.2544(3) 0.0331(18) Uani 1 1 d . . . . .
C59 C 0.74323(19) 0.6175(6) 0.2565(3) 0.0291(17) Uani 1 1 d . . . . .
H59A H 0.745825 0.575071 0.224326 0.035 Uiso 1 1 calc R U . . .
H59B H 0.766092 0.642295 0.272633 0.035 Uiso 1 1 calc R U . . .
C60 C 0.7284(2) 0.5451(6) 0.2968(3) 0.0311(18) Uani 1 1 d . . . . .
C61 C 0.7039(2) 0.4634(6) 0.2803(3) 0.037(2) Uani 1 1 d . . . . .
H61 H 0.696573 0.453283 0.243282 0.044 Uiso 1 1 calc R U . . .
C62 C 0.6905(2) 0.3978(6) 0.3170(3) 0.0332(18) Uani 1 1 d . . . . .
C63 C 0.7000(2) 0.4124(6) 0.3721(3) 0.0333(19) Uani 1 1 d . . . . .
C64 C 0.7239(2) 0.4920(6) 0.3890(3) 0.0316(18) Uani 1 1 d . . . . .
H64 H 0.730640 0.501213 0.426306 0.038 Uiso 1 1 calc R U . . .
C65 C 0.7384(2) 0.5591(6) 0.3539(3) 0.0319(18) Uani 1 1 d . . . . .
C66 C 0.6837(2) 0.3463(6) 0.4136(3) 0.0359(19) Uani 1 1 d . . . . .
H66A H 0.679355 0.272664 0.399824 0.043 Uiso 1 1 calc R U . . .
H66B H 0.700004 0.341617 0.447040 0.043 Uiso 1 1 calc R U . . .
C67 C 0.6502(2) 0.3941(6) 0.4264(3) 0.0345(19) Uani 1 1 d . . . . .
C68 C 0.6192(2) 0.3711(6) 0.3929(3) 0.040(2) Uani 1 1 d . . . . .
H68 H 0.619334 0.323388 0.363730 0.047 Uiso 1 1 calc R U . . .
C69 C 0.5887(2) 0.4171(7) 0.4020(3) 0.0370(19) Uani 1 1 d . . . . .
C70 C 0.5867(2) 0.4861(6) 0.4473(3) 0.037(2) Uani 1 1 d . . . . .
C71 C 0.6177(2) 0.5070(6) 0.4812(3) 0.0345(19) Uani 1 1 d . . . . .
H71 H 0.617451 0.551899 0.511450 0.041 Uiso 1 1 calc R U . . .
C72 C 0.6483(2) 0.4634(6) 0.4715(3) 0.0342(19) Uani 1 1 d . . . . .
C73 C 0.5527(2) 0.5388(6) 0.4568(3) 0.0360(19) Uani 1 1 d . . . . .
H73A H 0.553368 0.554023 0.495373 0.043 Uiso 1 1 calc R U . . .
H73B H 0.533619 0.488961 0.445658 0.043 Uiso 1 1 calc R U . . .
C74 C 0.5469(2) 0.6451(7) 0.4244(3) 0.0360(19) Uani 1 1 d . . . . .
C75 C 0.5303(2) 0.6432(7) 0.3704(3) 0.041(2) Uani 1 1 d . . . . .
H75 H 0.520811 0.577864 0.355908 0.049 Uiso 1 1 calc R U . . .
C76 C 0.5276(2) 0.7348(7) 0.3385(3) 0.039(2) Uani 1 1 d . . . . .
C77 C 0.5396(2) 0.8354(6) 0.3604(3) 0.036(2) Uani 1 1 d . . . . .
C78 C 0.5555(2) 0.8390(7) 0.4139(3) 0.038(2) Uani 1 1 d . . . . .
H78 H 0.563488 0.905579 0.428984 0.046 Uiso 1 1 calc R U . . .
C79 C 0.5598(2) 0.7457(7) 0.4456(3) 0.0326(18) Uani 1 1 d . . . . .
C80 C 0.5360(2) 0.9381(6) 0.3249(3) 0.040(2) Uani 1 1 d . . . . .
H80A H 0.514421 0.934156 0.300013 0.048 Uiso 1 1 calc R U . . .
H80B H 0.534815 1.001373 0.348117 0.048 Uiso 1 1 calc R U . . .
C81 C 0.5659(2) 0.9542(6) 0.2919(3) 0.0344(19) Uani 1 1 d . . . . .
C82 C 0.5628(2) 0.9178(6) 0.2394(3) 0.039(2) Uani 1 1 d . . . . .
H82 H 0.542366 0.883655 0.223885 0.047 Uiso 1 1 calc R U . . .
C83 C 0.5901(2) 0.9313(6) 0.2084(3) 0.041(2) Uani 1 1 d . . . . .
C84 C 0.6207(2) 0.9786(6) 0.2317(3) 0.0313(18) Uani 1 1 d . . . . .
C85 C 0.6239(2) 1.0147(6) 0.2858(3) 0.041(2) Uani 1 1 d . . . . .
H85 H 0.644419 1.047420 0.301946 0.049 Uiso 1 1 calc R U . . .
C86 C 0.5963(2) 1.0017(6) 0.3157(3) 0.0351(19) Uani 1 1 d . . . . .
C87 C 0.6511(2) 0.9910(6) 0.2006(3) 0.037(2) Uani 1 1 d . . . . .
H87A H 0.642595 0.993127 0.161832 0.044 Uiso 1 1 calc R U . . .
H87B H 0.662754 1.059671 0.210540 0.044 Uiso 1 1 calc R U . . .
C88 C 0.6634(2) 0.6029(7) 0.1228(3) 0.048(2) Uani 1 1 d . . . . .
H88A H 0.666194 0.660989 0.097169 0.058 Uiso 1 1 calc R U . . .
H88B H 0.640599 0.610081 0.133853 0.058 Uiso 1 1 calc R U . . .
C89 C 0.6665(2) 0.4951(6) 0.0967(3) 0.0343(19) Uani 1 1 d . . . . .
C90 C 0.6398(3) 0.4257(8) 0.0885(4) 0.059(3) Uani 1 1 d . . . . .
H90 H 0.619103 0.444413 0.100651 0.071 Uiso 1 1 calc R U . . .
C91 C 0.6423(3) 0.3255(9) 0.0621(5) 0.074(3) Uani 1 1 d . . . . .
H91 H 0.623196 0.279039 0.056737 0.089 Uiso 1 1 calc R U . . .
C92 C 0.6711(3) 0.2965(8) 0.0450(4) 0.062(3) Uani 1 1 d . . . . .
H92 H 0.672572 0.229170 0.028035 0.074 Uiso 1 1 calc R U . . .
C93 C 0.6999(3) 0.3668(8) 0.0520(4) 0.060(3) Uani 1 1 d . . . . .
H93 H 0.720498 0.348859 0.039231 0.072 Uiso 1 1 calc R U . . .
C94 C 0.6961(3) 0.4647(7) 0.0790(3) 0.053(3) Uani 1 1 d . . . . .
H94 H 0.715093 0.511542 0.085238 0.063 Uiso 1 1 calc R U . . .
C95 C 0.7346(3) 1.0117(6) 0.3274(3) 0.052(3) Uani 1 1 d . . . . .
H95A H 0.757278 0.995130 0.317889 0.062 Uiso 1 1 calc R U . . .
H95B H 0.729821 0.961563 0.355710 0.062 Uiso 1 1 calc R U . . .
C96 C 0.7332(3) 1.1277(7) 0.3466(4) 0.062(3) Uani 1 1 d . . . . .
H96A H 0.709690 1.145662 0.351883 0.074 Uiso 1 1 calc R U . . .
H96B H 0.739866 1.176519 0.319050 0.074 Uiso 1 1 calc R U . . .
C97 C 0.6546(3) 0.3016(7) 0.2449(3) 0.058(3) Uani 1 1 d . . . . .
H97A H 0.644864 0.368691 0.229497 0.069 Uiso 1 1 calc R U . . .
H97B H 0.637309 0.245237 0.240026 0.069 Uiso 1 1 calc R U . . .
H97C H 0.673869 0.280786 0.226894 0.069 Uiso 1 1 calc R U . . .
C98 C 0.7808(3) 0.6306(9) 0.4229(3) 0.072(3) Uani 1 1 d . . . . .
H98A H 0.786766 0.555383 0.430404 0.086 Uiso 1 1 calc R U . . .
H98B H 0.766168 0.656043 0.448202 0.086 Uiso 1 1 calc R U . . .
H98C H 0.801634 0.673779 0.426594 0.086 Uiso 1 1 calc R U . . .
C99 C 0.5572(3) 0.3249(9) 0.3244(4) 0.067(3) Uani 1 1 d . . . . .
H99A H 0.570584 0.358166 0.299301 0.080 Uiso 1 1 calc R U . . .
H99B H 0.533957 0.312101 0.306462 0.080 Uiso 1 1 calc R U . . .
H99C H 0.567587 0.256584 0.336881 0.080 Uiso 1 1 calc R U . . .
C100 C 0.6791(2) 0.5369(8) 0.5535(3) 0.057(3) Uani 1 1 d . . . . .
H10A H 0.667057 0.491168 0.576130 0.068 Uiso 1 1 calc R U . . .
H10B H 0.666926 0.605025 0.547079 0.068 Uiso 1 1 calc R U . . .
H10C H 0.702198 0.550500 0.571575 0.068 Uiso 1 1 calc R U . . .
C105 C 0.8418(7) 1.0344(18) 0.1953(8) 0.286(11) Uani 1 1 d D U . . .
H1D H 0.856636 0.970310 0.197656 0.343 Uiso 1 1 calc R U . . .
H1E H 0.825325 1.029376 0.162111 0.343 Uiso 1 1 calc R U . . .
C106 C 0.8635(4) 1.1365(14) 0.1943(7) 0.233(8) Uani 1 1 d D U . . .
H1F H 0.876963 1.151160 0.229635 0.280 Uiso 1 1 calc R U . . .
H1G H 0.849254 1.199691 0.182686 0.280 Uiso 1 1 calc R U . . .
C107 C 0.8866(5) 1.1051(15) 0.1523(9) 0.261(10) Uani 1 1 d D U . . .
H1H H 0.906101 1.061094 0.168774 0.313 Uiso 1 1 calc R U . . .
H1I H 0.873678 1.064581 0.122450 0.313 Uiso 1 1 calc R U . . .
C108 C 0.8987(7) 1.2119(16) 0.1331(9) 0.276(10) Uani 1 1 d D U . . .
H1J H 0.910323 1.254825 0.163273 0.331 Uiso 1 1 calc R U . . .
H1K H 0.879520 1.253801 0.114139 0.331 Uiso 1 1 calc R U . . .
C109 C 0.9240(8) 1.1780(17) 0.0945(12) 0.321(12) Uani 1 1 d D U . . .
H1L H 0.913595 1.125173 0.067782 0.385 Uiso 1 1 calc R U . . .
H1M H 0.945223 1.148020 0.114180 0.385 Uiso 1 1 calc R U . . .
C110 C 0.9303(10) 1.2875(19) 0.0680(15) 0.384(15) Uani 1 1 d D U . . .
H11C H 0.940785 1.340093 0.094700 0.461 Uiso 1 1 calc R U . . .
H11D H 0.909015 1.317611 0.048538 0.461 Uiso 1 1 calc R U . . .
C111 C 0.9555(13) 1.254(2) 0.0288(18) 0.430(18) Uani 1 1 d D U . . .
H11E H 0.943972 1.212257 -0.001782 0.516 Uiso 1 1 calc R U . . .
H11F H 0.975056 1.213147 0.047182 0.516 Uiso 1 1 calc R U . . .
C112 C 0.9665(12) 1.369(3) 0.0110(18) 0.47(3) Uani 1 1 d D U . . .
H11G H 0.982705 1.360860 -0.014349 0.712 Uiso 1 1 calc R U . . .
H11H H 0.946369 1.407622 -0.006018 0.712 Uiso 1 1 calc R U . . .
H11I H 0.977119 1.408502 0.042420 0.712 Uiso 1 1 calc R U . . .
C101 C 0.4979(4) 0.6354(8) 0.2632(5) 0.101(5) Uani 1 1 d . . . . .
H10D H 0.488108 0.597073 0.291090 0.121 Uiso 1 1 calc R U . . .
H10E H 0.515892 0.591818 0.251334 0.121 Uiso 1 1 calc R U . . .
H10F H 0.480098 0.649053 0.232823 0.121 Uiso 1 1 calc R U . . .
C102 C 0.5879(3) 0.8419(9) 0.5224(4) 0.076(4) Uani 1 1 d . . . . .
H10G H 0.570175 0.896926 0.515863 0.091 Uiso 1 1 calc R U . . .
H10H H 0.607780 0.864338 0.506464 0.091 Uiso 1 1 calc R U . . .
H10I H 0.594393 0.832340 0.560978 0.091 Uiso 1 1 calc R U . . .
C103 C 0.5566(3) 0.8575(8) 0.1281(3) 0.056(3) Uani 1 1 d . . . . .
H10J H 0.538570 0.909979 0.130712 0.067 Uiso 1 1 calc R U . . .
H10K H 0.551111 0.790226 0.144866 0.067 Uiso 1 1 calc R U . . .
H10L H 0.558386 0.844635 0.090416 0.067 Uiso 1 1 calc R U . . .
C104 C 0.6306(2) 1.0684(8) 0.3984(3) 0.052(2) Uani 1 1 d . . . . .
H10M H 0.638580 1.132822 0.381951 0.063 Uiso 1 1 calc R U . . .
H10N H 0.647078 1.010440 0.397230 0.063 Uiso 1 1 calc R U . . .
H10O H 0.628169 1.083662 0.435670 0.063 Uiso 1 1 calc R U . . .
C113 C 0.6023(4) 0.5996(13) 0.2785(4) 0.152(6) Uani 1 1 d D U . . .
H11J H 0.582443 0.618894 0.296136 0.182 Uiso 1 1 calc R U . . .
H11K H 0.610739 0.530271 0.294129 0.182 Uiso 1 1 calc R U . . .
C114 C 0.6300(4) 0.6823(10) 0.2978(4) 0.129(5) Uani 1 1 d D U . . .
H11L H 0.651082 0.664310 0.283206 0.155 Uiso 1 1 calc R U . . .
H11M H 0.622456 0.754362 0.284621 0.155 Uiso 1 1 calc R U . . .
C115 C 0.6369(3) 0.6828(10) 0.3582(4) 0.112(4) Uani 1 1 d D U . . .
H11N H 0.642656 0.609944 0.372136 0.134 Uiso 1 1 calc R U . . .
H11O H 0.616835 0.708968 0.373374 0.134 Uiso 1 1 calc R U . . .
C116 C 0.6677(3) 0.7603(9) 0.3728(4) 0.123(4) Uani 1 1 d D U . . .
H11P H 0.686748 0.739626 0.353649 0.148 Uiso 1 1 calc R U . . .
H11Q H 0.661035 0.834933 0.363184 0.148 Uiso 1 1 calc R U . . .
C117 C 0.6781(3) 0.7493(10) 0.4335(5) 0.132(5) Uani 1 1 d D U . . .
H11R H 0.687052 0.676574 0.442574 0.158 Uiso 1 1 calc R U . . .
H11S H 0.658310 0.762057 0.452271 0.158 Uiso 1 1 calc R U . . .
C118 C 0.7060(4) 0.8345(10) 0.4499(6) 0.181(8) Uani 1 1 d D U . . .
H11T H 0.721619 0.838687 0.422874 0.218 Uiso 1 1 calc R U . . .
H11U H 0.695570 0.905838 0.452933 0.218 Uiso 1 1 calc R U . . .
C119 C 0.7251(4) 0.8008(11) 0.5029(5) 0.134(5) Uani 1 1 d D U . . .
H11V H 0.732287 0.725031 0.501820 0.161 Uiso 1 1 calc R U . . .
H11W H 0.710764 0.809325 0.531515 0.161 Uiso 1 1 calc R U . . .
C120 C 0.7572(4) 0.8775(13) 0.5130(6) 0.141(6) Uani 1 1 d D U . . .
H12A H 0.770832 0.859491 0.547264 0.212 Uiso 1 1 calc R U . . .
H12B H 0.770955 0.868232 0.484216 0.212 Uiso 1 1 calc R U . . .
H12C H 0.749564 0.952013 0.513730 0.212 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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
C36 O1 C3 122.5(15) . . ?
C10 O3 C45 117.5(7) . . ?
C46 O4 C13 116.8(7) . . ?
C17 O5 C47 116.3(6) . . ?
C20 O6 C48 118.2(7) . . ?
C49 O7 C24 117.3(6) . . ?
C27 O8 C50 118.3(6) . . ?
C31 O9 C51 117.1(7) . . ?
C34 O10 C52 118.5(8) . . ?
C55 O11 C88 117.9(6) . . ?
C58 O12 C95 118.9(6) . . ?
C62 O13 C97 117.9(6) . . ?
C65 O14 C98 114.1(6) . . ?
C69 O15 C99 115.0(7) . . ?
C100 O16 C72 115.6(7) . . ?
C76 O17 C101 115.3(6) . . ?
C79 O18 C102 116.9(6) . . ?
C83 O19 C103 118.6(7) . . ?
C86 O20 C104 118.4(7) . . ?
C6 C1 C2 119.1(8) . . ?
C6 C1 C35 123.7(9) . . ?
C2 C1 C35 117.2(9) . . ?
C3 C2 C1 121.3(9) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
O1 C3 C4 115.6(9) . . ?
O1 C3 C2 125.4(9) . . ?
C4 C3 C2 118.9(8) . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 C7 120.6(9) . . ?
C5 C4 C7 120.8(8) . . ?
C1 C6 O2 116.8(8) . . ?
C1 C6 C5 119.9(9) . . ?
O2 C6 C5 123.2(9) . . ?
C4 C7 C8 110.1(6) . . ?
C4 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C4 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 118.7(7) . . ?
C13 C8 C7 121.5(8) . . ?
C9 C8 C7 119.8(8) . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 O3 122.5(8) . . ?
C9 C10 C11 120.4(7) . . ?
O3 C10 C11 117.1(7) . . ?
C12 C11 C10 118.4(7) . . ?
C12 C11 C14 121.6(8) . . ?
C10 C11 C14 120.0(7) . . ?
C11 C12 C13 121.5(8) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 120.9(8) . . ?
C12 C13 O4 123.2(8) . . ?
C8 C13 O4 115.8(7) . . ?
C15 C14 C11 112.7(6) . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C11 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C6 C5 C4 122.0(8) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C16 C15 C20 118.0(7) . . ?
C16 C15 C14 121.1(7) . . ?
C20 C15 C14 120.9(7) . . ?
C15 C16 C17 122.0(7) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
O5 C17 C18 115.7(6) . . ?
O5 C17 C16 124.3(7) . . ?
C18 C17 C16 120.0(7) . . ?
C17 C18 C19 119.3(7) . . ?
C17 C18 C21 121.7(7) . . ?
C19 C18 C21 119.0(7) . . ?
C18 C19 C20 119.2(7) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
O6 C20 C15 115.9(7) . . ?
O6 C20 C19 122.6(7) . . ?
C15 C20 C19 121.5(8) . . ?
C18 C21 C22 109.8(6) . . ?
C18 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C18 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C27 117.2(7) . . ?
C23 C22 C21 121.8(7) . . ?
C27 C22 C21 121.0(8) . . ?
C24 C23 C22 123.3(7) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 O7 124.4(7) . . ?
C23 C24 C25 120.0(8) . . ?
O7 C24 C25 115.7(6) . . ?
C26 C25 C24 117.9(7) . . ?
C26 C25 C28 120.2(7) . . ?
C24 C25 C28 121.9(8) . . ?
C25 C26 C27 121.8(8) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
O8 C27 C26 124.0(7) . . ?
O8 C27 C22 116.2(7) . . ?
C26 C27 C22 119.7(8) . . ?
C29 C28 C25 110.5(6) . . ?
C29 C28 H28A 109.6 . . ?
C25 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C34 117.3(8) . . ?
C30 C29 C28 122.1(8) . . ?
C34 C29 C28 120.6(9) . . ?
C29 C30 C31 123.5(9) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
O9 C31 C30 125.8(9) . . ?
O9 C31 C32 115.8(8) . . ?
C30 C31 C32 118.4(9) . . ?
C32 C33 C34 121.3(9) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C32 C31 119.2(8) . . ?
C33 C32 C35 121.0(9) . . ?
C31 C32 C35 119.8(9) . . ?
O10 C34 C33 124.2(9) . . ?
O10 C34 C29 115.5(8) . . ?
C33 C34 C29 120.3(9) . . ?
O1 C36 C37 112(3) . . ?
O1 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
O1 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 118(2) . . ?
C42 C37 C36 119(2) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C1 C35 C32 113.9(7) . . ?
C1 C35 H11A 108.8 . . ?
C32 C35 H11A 108.8 . . ?
C1 C35 H11B 108.8 . . ?
C32 C35 H11B 108.8 . . ?
H11A C35 H11B 107.7 . . ?
C6 O2 C43 115.8(7) . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C43 C44 103.7(7) . . ?
O2 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
O2 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C43 C44 Br1B 123.8(10) . . ?
C43 C44 Br1A 107.4(10) . . ?
C43 C44 H44A 110.2 . . ?
Br1A C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
Br1A C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C43 C44 H44C 106.4 . . ?
Br1B C44 H44C 106.4 . . ?
C43 C44 H44D 106.4 . . ?
Br1B C44 H44D 106.4 . . ?
H44C C44 H44D 106.4 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C50 H50A 109.5 . . ?
O8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C49 H10P 109.5 . . ?
O7 C49 H10Q 109.5 . . ?
H10P C49 H10Q 109.5 . . ?
O7 C49 H10R 109.5 . . ?
H10P C49 H10R 109.5 . . ?
H10Q C49 H10R 109.5 . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 H52A 109.5 . . ?
O10 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O10 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 116.7(7) . . ?
C58 C53 C87 122.2(7) . . ?
C54 C53 C87 120.7(7) . . ?
C55 C54 C53 121.6(7) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
O11 C55 C56 115.4(6) . . ?
O11 C55 C54 124.0(6) . . ?
C56 C55 C54 120.6(7) . . ?
C55 C56 C57 118.6(6) . . ?
C55 C56 C59 121.2(6) . . ?
C57 C56 C59 120.2(6) . . ?
C58 C57 C56 120.4(6) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
O12 C58 C57 123.0(6) . . ?
O12 C58 C53 115.0(6) . . ?
C57 C58 C53 122.0(7) . . ?
C60 C59 C56 112.5(6) . . ?
C60 C59 H59A 109.1 . . ?
C56 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C56 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C61 C60 C65 116.9(7) . . ?
C61 C60 C59 122.3(6) . . ?
C65 C60 C59 120.8(7) . . ?
C62 C61 C60 122.2(7) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C63 C62 C61 120.5(7) . . ?
C63 C62 O13 116.0(7) . . ?
C61 C62 O13 123.4(7) . . ?
C64 C63 C62 118.1(7) . . ?
C64 C63 C66 120.2(6) . . ?
C62 C63 C66 121.7(7) . . ?
C63 C64 C65 123.6(7) . . ?
C63 C64 H64 118.2 . . ?
C65 C64 H64 118.2 . . ?
C64 C65 O14 126.3(7) . . ?
C64 C65 C60 118.6(7) . . ?
O14 C65 C60 115.1(6) . . ?
C67 C66 C63 113.5(6) . . ?
C67 C66 H66A 108.9 . . ?
C63 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
C63 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C68 C67 C72 117.0(8) . . ?
C68 C67 C66 119.9(7) . . ?
C72 C67 C66 123.0(7) . . ?
C69 C68 C67 121.3(8) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 O15 124.6(7) . . ?
C68 C69 C70 121.7(7) . . ?
O15 C69 C70 113.5(7) . . ?
C71 C70 C69 116.6(8) . . ?
C71 C70 C73 121.7(7) . . ?
C69 C70 C73 121.7(7) . . ?
C72 C71 C70 121.8(8) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C71 C72 O16 124.2(7) . . ?
C71 C72 C67 121.5(7) . . ?
O16 C72 C67 114.3(7) . . ?
C70 C73 C74 110.1(7) . . ?
C70 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
C70 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.2 . . ?
C75 C74 C79 117.6(7) . . ?
C75 C74 C73 120.1(7) . . ?
C79 C74 C73 122.1(6) . . ?
C76 C75 C74 121.7(8) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 O17 124.2(7) . . ?
C75 C76 C77 120.2(6) . . ?
O17 C76 C77 115.5(7) . . ?
C78 C77 C76 118.6(7) . . ?
C78 C77 C80 121.1(7) . . ?
C76 C77 C80 120.2(6) . . ?
C79 C78 C77 121.3(7) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
O18 C79 C78 125.0(7) . . ?
O18 C79 C74 114.6(7) . . ?
C78 C79 C74 120.3(6) . . ?
C81 C80 C77 113.7(7) . . ?
C81 C80 H80A 108.8 . . ?
C77 C80 H80A 108.8 . . ?
C81 C80 H80B 108.8 . . ?
C77 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C82 C81 C86 119.9(8) . . ?
C82 C81 C80 120.1(7) . . ?
C86 C81 C80 120.0(7) . . ?
C81 C82 C83 120.9(8) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C84 C83 O19 116.8(8) . . ?
C84 C83 C82 119.8(7) . . ?
O19 C83 C82 123.4(8) . . ?
C83 C84 C85 119.1(8) . . ?
C83 C84 C87 121.5(7) . . ?
C85 C84 C87 119.4(7) . . ?
C84 C85 C86 120.2(8) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C81 C86 O20 116.8(7) . . ?
C81 C86 C85 120.1(7) . . ?
O20 C86 C85 123.1(7) . . ?
C53 C87 C84 111.8(6) . . ?
C53 C87 H87A 109.3 . . ?
C84 C87 H87A 109.3 . . ?
C53 C87 H87B 109.3 . . ?
C84 C87 H87B 109.3 . . ?
H87A C87 H87B 107.9 . . ?
O11 C88 C89 108.9(6) . . ?
O11 C88 H88A 109.9 . . ?
C89 C88 H88A 109.9 . . ?
O11 C88 H88B 109.9 . . ?
C89 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
C90 C89 C94 117.4(8) . . ?
C90 C89 C88 121.3(9) . . ?
C94 C89 C88 121.2(8) . . ?
C89 C90 C91 121.6(10) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 H90 119.2 . . ?
C92 C91 C90 120.7(11) . . ?
C92 C91 H91 119.6 . . ?
C90 C91 H91 119.6 . . ?
C91 C92 C93 120.1(9) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C94 C93 C92 116.6(10) . . ?
C94 C93 H93 121.7 . . ?
C92 C93 H93 121.7 . . ?
C89 C94 C93 123.5(10) . . ?
C89 C94 H94 118.2 . . ?
C93 C94 H94 118.2 . . ?
O12 C95 C96 106.3(7) . . ?
O12 C95 H95A 110.5 . . ?
C96 C95 H95A 110.5 . . ?
O12 C95 H95B 110.5 . . ?
C96 C95 H95B 110.5 . . ?
H95A C95 H95B 108.7 . . ?
C95 C96 Br2 110.8(6) . . ?
C95 C96 H96A 109.5 . . ?
Br2 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
Br2 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
O13 C97 H97A 109.5 . . ?
O13 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O13 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O14 C98 H98A 109.5 . . ?
O14 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O14 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O15 C99 H99A 109.5 . . ?
O15 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O15 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O16 C100 H10A 109.5 . . ?
O16 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
O16 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C106 C105 Br3 109.0(8) . . ?
C106 C105 H1D 109.9 . . ?
Br3 C105 H1D 109.9 . . ?
C106 C105 H1E 109.9 . . ?
Br3 C105 H1E 109.9 . . ?
H1D C105 H1E 108.3 . . ?
C105 C106 C107 101.0(8) . . ?
C105 C106 H1F 111.6 . . ?
C107 C106 H1F 111.6 . . ?
C105 C106 H1G 111.6 . . ?
C107 C106 H1G 111.6 . . ?
H1F C106 H1G 109.4 . . ?
C108 C107 C106 104.1(9) . . ?
C108 C107 H1H 110.9 . . ?
C106 C107 H1H 110.9 . . ?
C108 C107 H1I 110.9 . . ?
C106 C107 H1I 110.9 . . ?
H1H C107 H1I 108.9 . . ?
C107 C108 C109 103.0(9) . . ?
C107 C108 H1J 111.2 . . ?
C109 C108 H1J 111.2 . . ?
C107 C108 H1K 111.2 . . ?
C109 C108 H1K 111.2 . . ?
H1J C108 H1K 109.1 . . ?
C108 C109 C110 101.1(8) . . ?
C108 C109 H1L 111.6 . . ?
C110 C109 H1L 111.6 . . ?
C108 C109 H1M 111.6 . . ?
C110 C109 H1M 111.6 . . ?
H1L C109 H1M 109.4 . . ?
C109 C110 C111 101.5(9) . . ?
C109 C110 H11C 111.5 . . ?
C111 C110 H11C 111.5 . . ?
C109 C110 H11D 111.5 . . ?
C111 C110 H11D 111.5 . . ?
H11C C110 H11D 109.3 . . ?
C110 C111 C112 99.8(9) . . ?
C110 C111 H11E 111.8 . . ?
C112 C111 H11E 111.8 . . ?
C110 C111 H11F 111.8 . . ?
C112 C111 H11F 111.8 . . ?
H11E C111 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C111 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
O17 C101 H10D 109.5 . . ?
O17 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O17 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O18 C102 H10G 109.5 . . ?
O18 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
O18 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
O19 C103 H10J 109.5 . . ?
O19 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
O19 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O20 C104 H10M 109.5 . . ?
O20 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
O20 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C114 C113 Br4 125.6(9) . . ?
C114 C113 H11J 105.9 . . ?
Br4 C113 H11J 105.9 . . ?
C114 C113 H11K 105.9 . . ?
Br4 C113 H11K 105.9 . . ?
H11J C113 H11K 106.2 . . ?
C115 C114 C113 109.9(7) . . ?
C115 C114 H11L 109.7 . . ?
C113 C114 H11L 109.7 . . ?
C115 C114 H11M 109.7 . . ?
C113 C114 H11M 109.7 . . ?
H11L C114 H11M 108.2 . . ?
C114 C115 C116 105.2(7) . . ?
C114 C115 H11N 110.7 . . ?
C116 C115 H11N 110.7 . . ?
C114 C115 H11O 110.7 . . ?
C116 C115 H11O 110.7 . . ?
H11N C115 H11O 108.8 . . ?
C117 C116 C115 105.6(7) . . ?
C117 C116 H11P 110.6 . . ?
C115 C116 H11P 110.6 . . ?
C117 C116 H11Q 110.6 . . ?
C115 C116 H11Q 110.6 . . ?
H11P C116 H11Q 108.8 . . ?
C116 C117 C118 106.6(7) . . ?
C116 C117 H11R 110.4 . . ?
C118 C117 H11R 110.4 . . ?
C116 C117 H11S 110.4 . . ?
C118 C117 H11S 110.4 . . ?
H11R C117 H11S 108.6 . . ?
C119 C118 C117 107.2(7) . . ?
C119 C118 H11T 110.3 . . ?
C117 C118 H11T 110.3 . . ?
C119 C118 H11U 110.3 . . ?
C117 C118 H11U 110.3 . . ?
H11T C118 H11U 108.5 . . ?
C118 C119 C120 105.3(8) . . ?
C118 C119 H11V 110.7 . . ?
C120 C119 H11V 110.7 . . ?
C118 C119 H11W 110.7 . . ?
C120 C119 H11W 110.7 . . ?
H11V C119 H11W 108.8 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 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
Br2 C96 1.921(9) . ?
O1 C36 1.22(3) . ?
O1 C3 1.325(11) . ?
O3 C10 1.394(9) . ?
O3 C45 1.431(11) . ?
Br3 C105 1.837(9) . ?
O4 C46 1.371(13) . ?
O4 C13 1.405(10) . ?
Br4 C113 1.939(8) . ?
O5 C17 1.377(9) . ?
O5 C47 1.433(11) . ?
O6 C20 1.381(9) . ?
O6 C48 1.427(11) . ?
O7 C49 1.377(10) . ?
O7 C24 1.393(9) . ?
O8 C27 1.379(10) . ?
O8 C50 1.405(9) . ?
O9 C31 1.360(11) . ?
O9 C51 1.445(11) . ?
O10 C34 1.382(11) . ?
O10 C52 1.441(12) . ?
O11 C55 1.386(8) . ?
O11 C88 1.435(9) . ?
O12 C58 1.380(9) . ?
O12 C95 1.415(9) . ?
O13 C62 1.379(9) . ?
O13 C97 1.433(9) . ?
O14 C65 1.388(9) . ?
O14 C98 1.430(9) . ?
O15 C69 1.410(9) . ?
O15 C99 1.442(11) . ?
O16 C100 1.407(10) . ?
O16 C72 1.407(9) . ?
O17 C76 1.388(8) . ?
O17 C101 1.431(10) . ?
O18 C79 1.367(8) . ?
O18 C102 1.411(11) . ?
O19 C83 1.383(9) . ?
O19 C103 1.399(10) . ?
O20 C86 1.388(9) . ?
O20 C104 1.431(10) . ?
C1 C6 1.344(13) . ?
C1 C2 1.431(14) . ?
C1 C35 1.511(12) . ?
C2 C3 1.395(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(13) . ?
C4 C5 1.407(13) . ?
C4 C7 1.525(11) . ?
C6 O2 1.365(11) . ?
C6 C5 1.392(11) . ?
C7 C8 1.542(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.377(12) . ?
C8 C9 1.397(11) . ?
C9 C10 1.387(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.403(11) . ?
C11 C12 1.366(10) . ?
C11 C14 1.523(10) . ?
C12 C13 1.375(11) . ?
C12 H12 0.9300 . ?
C14 C15 1.508(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C5 H5 0.9300 . ?
C15 C16 1.379(10) . ?
C15 C20 1.387(11) . ?
C16 C17 1.397(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(11) . ?
C18 C19 1.406(11) . ?
C18 C21 1.510(10) . ?
C19 C20 1.409(11) . ?
C19 H19 0.9300 . ?
C21 C22 1.539(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.380(12) . ?
C22 C27 1.409(11) . ?
C23 C24 1.349(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(11) . ?
C25 C26 1.376(12) . ?
C25 C28 1.538(10) . ?
C26 C27 1.386(11) . ?
C26 H26 0.9300 . ?
C28 C29 1.508(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.359(12) . ?
C29 C34 1.419(12) . ?
C30 C31 1.381(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.421(13) . ?
C33 C32 1.362(13) . ?
C33 C34 1.385(12) . ?
C33 H33 0.9300 . ?
C32 C35 1.524(12) . ?
C36 C37 1.47(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C35 H11A 0.9700 . ?
C35 H11B 0.9700 . ?
O2 C43 1.444(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C43 C44 1.527(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 Br1B 1.745(17) . ?
C44 Br1A 2.001(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C44 H44D 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H10P 0.9600 . ?
C49 H10Q 0.9600 . ?
C49 H10R 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C58 1.395(10) . ?
C53 C54 1.397(10) . ?
C53 C87 1.504(10) . ?
C54 C55 1.391(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.389(10) . ?
C56 C57 1.389(10) . ?
C56 C59 1.523(9) . ?
C57 C58 1.388(10) . ?
C57 H57 0.9300 . ?
C59 C60 1.510(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.400(11) . ?
C60 C65 1.423(10) . ?
C61 C62 1.374(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.374(10) . ?
C63 C64 1.369(11) . ?
C63 C66 1.519(11) . ?
C64 C65 1.378(10) . ?
C64 H64 0.9300 . ?
C66 C67 1.504(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.390(10) . ?
C67 C72 1.413(11) . ?
C68 C69 1.365(11) . ?
C68 H68 0.9300 . ?
C69 C70 1.415(11) . ?
C70 C71 1.392(11) . ?
C70 C73 1.521(11) . ?
C71 C72 1.361(11) . ?
C71 H71 0.9300 . ?
C73 C74 1.528(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.399(10) . ?
C74 C79 1.403(11) . ?
C75 C76 1.368(11) . ?
C75 H75 0.9300 . ?
C76 C77 1.398(11) . ?
C77 C78 1.383(10) . ?
C77 C80 1.528(10) . ?
C78 C79 1.381(11) . ?
C78 H78 0.9300 . ?
C80 C81 1.528(12) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.363(10) . ?
C81 C86 1.374(11) . ?
C82 C83 1.411(12) . ?
C82 H82 0.9300 . ?
C83 C84 1.375(11) . ?
C84 C85 1.401(10) . ?
C84 C87 1.511(11) . ?
C85 C86 1.400(12) . ?
C85 H85 0.9300 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C89 1.482(11) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.335(12) . ?
C89 C94 1.344(13) . ?
C90 C91 1.400(14) . ?
C90 H90 0.9300 . ?
C91 C92 1.306(15) . ?
C91 H91 0.9300 . ?
C92 C93 1.404(14) . ?
C92 H92 0.9300 . ?
C93 C94 1.390(12) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C95 C96 1.500(11) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C105 C106 1.510(10) . ?
C105 H1D 0.9700 . ?
C105 H1E 0.9700 . ?
C106 C107 1.522(10) . ?
C106 H1F 0.9700 . ?
C106 H1G 0.9700 . ?
C107 C108 1.490(10) . ?
C107 H1H 0.9700 . ?
C107 H1I 0.9700 . ?
C108 C109 1.526(10) . ?
C108 H1J 0.9700 . ?
C108 H1K 0.9700 . ?
C109 C110 1.528(10) . ?
C109 H1L 0.9700 . ?
C109 H1M 0.9700 . ?
C110 C111 1.531(10) . ?
C110 H11C 0.9700 . ?
C110 H11D 0.9700 . ?
C111 C112 1.546(10) . ?
C111 H11E 0.9700 . ?
C111 H11F 0.9700 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
C103 H10K 0.9600 . ?
C103 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C104 H10O 0.9600 . ?
C113 C114 1.506(9) . ?
C113 H11J 0.9700 . ?
C113 H11K 0.9700 . ?
C114 C115 1.485(8) . ?
C114 H11L 0.9700 . ?
C114 H11M 0.9700 . ?
C115 C116 1.529(8) . ?
C115 H11N 0.9700 . ?
C115 H11O 0.9700 . ?
C116 C117 1.506(9) . ?
C116 H11P 0.9700 . ?
C116 H11Q 0.9700 . ?
C117 C118 1.518(8) . ?
C117 H11R 0.9700 . ?
C117 H11S 0.9700 . ?
C118 C119 1.471(9) . ?
C118 H11T 0.9700 . ?
C118 H11U 0.9700 . ?
C119 C120 1.552(9) . ?
C119 H11V 0.9700 . ?
C119 H11W 0.9700 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.1(13) . . . . ?
C35 C1 C2 C3 -176.9(8) . . . . ?
C36 O1 C3 C4 -160.5(19) . . . . ?
C36 O1 C3 C2 21(2) . . . . ?
C1 C2 C3 O1 177.9(9) . . . . ?
C1 C2 C3 C4 0.0(13) . . . . ?
O1 C3 C4 C5 -179.7(8) . . . . ?
C2 C3 C4 C5 -1.6(12) . . . . ?
O1 C3 C4 C7 -1.7(12) . . . . ?
C2 C3 C4 C7 176.4(7) . . . . ?
C2 C1 C6 O2 178.1(8) . . . . ?
C35 C1 C6 O2 -3.0(12) . . . . ?
C2 C1 C6 C5 -2.6(12) . . . . ?
C35 C1 C6 C5 176.3(8) . . . . ?
C3 C4 C7 C8 -92.0(10) . . . . ?
C5 C4 C7 C8 86.0(10) . . . . ?
C4 C7 C8 C13 -87.0(10) . . . . ?
C4 C7 C8 C9 89.7(9) . . . . ?
C13 C8 C9 C10 1.2(11) . . . . ?
C7 C8 C9 C10 -175.5(6) . . . . ?
C8 C9 C10 O3 -180.0(6) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C45 O3 C10 C9 4.1(10) . . . . ?
C45 O3 C10 C11 -175.0(7) . . . . ?
C9 C10 C11 C12 -0.7(10) . . . . ?
O3 C10 C11 C12 178.4(6) . . . . ?
C9 C10 C11 C14 -179.9(6) . . . . ?
O3 C10 C11 C14 -0.8(10) . . . . ?
C10 C11 C12 C13 2.1(11) . . . . ?
C14 C11 C12 C13 -178.8(7) . . . . ?
C11 C12 C13 C8 -1.7(12) . . . . ?
C11 C12 C13 O4 177.7(7) . . . . ?
C9 C8 C13 C12 0.1(11) . . . . ?
C7 C8 C13 C12 176.7(7) . . . . ?
C9 C8 C13 O4 -179.4(7) . . . . ?
C7 C8 C13 O4 -2.7(11) . . . . ?
C46 O4 C13 C12 1.1(12) . . . . ?
C46 O4 C13 C8 -179.5(9) . . . . ?
C12 C11 C14 C15 92.4(9) . . . . ?
C10 C11 C14 C15 -88.5(8) . . . . ?
C1 C6 C5 C4 1.1(12) . . . . ?
O2 C6 C5 C4 -179.7(8) . . . . ?
C3 C4 C5 C6 1.1(12) . . . . ?
C7 C4 C5 C6 -176.9(7) . . . . ?
C11 C14 C15 C16 94.8(8) . . . . ?
C11 C14 C15 C20 -84.9(9) . . . . ?
C20 C15 C16 C17 0.7(11) . . . . ?
C14 C15 C16 C17 -179.0(7) . . . . ?
C47 O5 C17 C18 -175.5(8) . . . . ?
C47 O5 C17 C16 3.8(12) . . . . ?
C15 C16 C17 O5 179.2(7) . . . . ?
C15 C16 C17 C18 -1.5(11) . . . . ?
O5 C17 C18 C19 -179.7(6) . . . . ?
C16 C17 C18 C19 0.9(11) . . . . ?
O5 C17 C18 C21 -1.3(10) . . . . ?
C16 C17 C18 C21 179.3(7) . . . . ?
C17 C18 C19 C20 0.4(11) . . . . ?
C21 C18 C19 C20 -178.1(6) . . . . ?
C48 O6 C20 C15 -175.0(8) . . . . ?
C48 O6 C20 C19 4.3(11) . . . . ?
C16 C15 C20 O6 179.8(6) . . . . ?
C14 C15 C20 O6 -0.4(10) . . . . ?
C16 C15 C20 C19 0.6(11) . . . . ?
C14 C15 C20 C19 -179.7(7) . . . . ?
C18 C19 C20 O6 179.7(6) . . . . ?
C18 C19 C20 C15 -1.1(11) . . . . ?
C17 C18 C21 C22 -89.6(9) . . . . ?
C19 C18 C21 C22 88.8(9) . . . . ?
C18 C21 C22 C23 83.3(9) . . . . ?
C18 C21 C22 C27 -94.7(8) . . . . ?
C27 C22 C23 C24 1.9(11) . . . . ?
C21 C22 C23 C24 -176.1(7) . . . . ?
C22 C23 C24 O7 178.6(7) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C49 O7 C24 C23 6.7(11) . . . . ?
C49 O7 C24 C25 -173.1(8) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
O7 C24 C25 C26 179.9(7) . . . . ?
C23 C24 C25 C28 177.2(7) . . . . ?
O7 C24 C25 C28 -2.9(10) . . . . ?
C24 C25 C26 C27 1.0(12) . . . . ?
C28 C25 C26 C27 -176.2(7) . . . . ?
C50 O8 C27 C26 -3.4(11) . . . . ?
C50 O8 C27 C22 175.1(7) . . . . ?
C25 C26 C27 O8 177.9(7) . . . . ?
C25 C26 C27 C22 -0.6(12) . . . . ?
C23 C22 C27 O8 -179.4(6) . . . . ?
C21 C22 C27 O8 -1.3(10) . . . . ?
C23 C22 C27 C26 -0.8(11) . . . . ?
C21 C22 C27 C26 177.2(7) . . . . ?
C26 C25 C28 C29 87.0(10) . . . . ?
C24 C25 C28 C29 -90.0(9) . . . . ?
C25 C28 C29 C30 93.0(9) . . . . ?
C25 C28 C29 C34 -86.8(9) . . . . ?
C34 C29 C30 C31 1.7(11) . . . . ?
C28 C29 C30 C31 -178.1(7) . . . . ?
C51 O9 C31 C30 5.3(12) . . . . ?
C51 O9 C31 C32 -174.9(7) . . . . ?
C29 C30 C31 O9 178.0(7) . . . . ?
C29 C30 C31 C32 -1.8(12) . . . . ?
C34 C33 C32 C31 -1.1(12) . . . . ?
C34 C33 C32 C35 179.7(7) . . . . ?
O9 C31 C32 C33 -178.4(7) . . . . ?
C30 C31 C32 C33 1.4(11) . . . . ?
O9 C31 C32 C35 0.8(11) . . . . ?
C30 C31 C32 C35 -179.3(7) . . . . ?
C52 O10 C34 C33 -8.4(13) . . . . ?
C52 O10 C34 C29 170.1(8) . . . . ?
C32 C33 C34 O10 179.4(8) . . . . ?
C32 C33 C34 C29 1.0(13) . . . . ?
C30 C29 C34 O10 -179.8(7) . . . . ?
C28 C29 C34 O10 0.0(11) . . . . ?
C30 C29 C34 C33 -1.2(11) . . . . ?
C28 C29 C34 C33 178.6(7) . . . . ?
C3 O1 C36 C37 169.4(16) . . . . ?
O1 C36 C37 C38 98(3) . . . . ?
O1 C36 C37 C42 -63(3) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 -161(2) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 161(2) . . . . ?
C6 C1 C35 C32 -93.1(11) . . . . ?
C2 C1 C35 C32 85.9(11) . . . . ?
C33 C32 C35 C1 93.0(11) . . . . ?
C31 C32 C35 C1 -86.2(11) . . . . ?
C1 C6 O2 C43 -174.3(9) . . . . ?
C5 C6 O2 C43 6.5(13) . . . . ?
C6 O2 C43 C44 166.7(9) . . . . ?
O2 C43 C44 Br1B 52.9(17) . . . . ?
O2 C43 C44 Br1A 78.8(11) . . . . ?
C58 C53 C54 C55 -2.1(12) . . . . ?
C87 C53 C54 C55 -175.9(7) . . . . ?
C88 O11 C55 C56 -176.6(7) . . . . ?
C88 O11 C55 C54 5.6(11) . . . . ?
C53 C54 C55 O11 -178.5(7) . . . . ?
C53 C54 C55 C56 3.7(12) . . . . ?
O11 C55 C56 C57 178.8(7) . . . . ?
C54 C55 C56 C57 -3.3(12) . . . . ?
O11 C55 C56 C59 -2.4(11) . . . . ?
C54 C55 C56 C59 175.5(7) . . . . ?
C55 C56 C57 C58 1.4(12) . . . . ?
C59 C56 C57 C58 -177.5(7) . . . . ?
C95 O12 C58 C57 -5.3(12) . . . . ?
C95 O12 C58 C53 174.7(8) . . . . ?
C56 C57 C58 O12 -179.8(7) . . . . ?
C56 C57 C58 C53 0.2(12) . . . . ?
C54 C53 C58 O12 -179.8(7) . . . . ?
C87 C53 C58 O12 -6.1(11) . . . . ?
C54 C53 C58 C57 0.2(12) . . . . ?
C87 C53 C58 C57 173.9(7) . . . . ?
C55 C56 C59 C60 -87.2(8) . . . . ?
C57 C56 C59 C60 91.6(9) . . . . ?
C56 C59 C60 C61 85.5(9) . . . . ?
C56 C59 C60 C65 -93.2(8) . . . . ?
C65 C60 C61 C62 -1.2(11) . . . . ?
C59 C60 C61 C62 -179.9(7) . . . . ?
C60 C61 C62 C63 1.8(12) . . . . ?
C60 C61 C62 O13 -179.8(7) . . . . ?
C97 O13 C62 C63 177.5(7) . . . . ?
C97 O13 C62 C61 -0.9(11) . . . . ?
C61 C62 C63 C64 -1.6(12) . . . . ?
O13 C62 C63 C64 179.9(7) . . . . ?
C61 C62 C63 C66 175.7(7) . . . . ?
O13 C62 C63 C66 -2.8(11) . . . . ?
C62 C63 C64 C65 0.9(12) . . . . ?
C66 C63 C64 C65 -176.4(7) . . . . ?
C63 C64 C65 O14 -179.4(7) . . . . ?
C63 C64 C65 C60 -0.4(11) . . . . ?
C98 O14 C65 C64 18.4(11) . . . . ?
C98 O14 C65 C60 -160.7(8) . . . . ?
C61 C60 C65 C64 0.5(11) . . . . ?
C59 C60 C65 C64 179.2(7) . . . . ?
C61 C60 C65 O14 179.6(7) . . . . ?
C59 C60 C65 O14 -1.7(10) . . . . ?
C64 C63 C66 C67 92.1(9) . . . . ?
C62 C63 C66 C67 -85.1(9) . . . . ?
C63 C66 C67 C68 84.0(9) . . . . ?
C63 C66 C67 C72 -95.5(8) . . . . ?
C72 C67 C68 C69 2.6(11) . . . . ?
C66 C67 C68 C69 -177.0(7) . . . . ?
C67 C68 C69 O15 -179.0(7) . . . . ?
C67 C68 C69 C70 -3.1(12) . . . . ?
C99 O15 C69 C68 -2.7(12) . . . . ?
C99 O15 C69 C70 -178.9(7) . . . . ?
C68 C69 C70 C71 1.7(11) . . . . ?
O15 C69 C70 C71 178.1(6) . . . . ?
C68 C69 C70 C73 179.0(7) . . . . ?
O15 C69 C70 C73 -4.7(10) . . . . ?
C69 C70 C71 C72 0.0(11) . . . . ?
C73 C70 C71 C72 -177.3(7) . . . . ?
C70 C71 C72 O16 178.2(6) . . . . ?
C70 C71 C72 C67 -0.4(11) . . . . ?
C100 O16 C72 C71 11.9(10) . . . . ?
C100 O16 C72 C67 -169.5(7) . . . . ?
C68 C67 C72 C71 -0.9(11) . . . . ?
C66 C67 C72 C71 178.7(7) . . . . ?
C68 C67 C72 O16 -179.6(6) . . . . ?
C66 C67 C72 O16 0.0(10) . . . . ?
C71 C70 C73 C74 92.2(8) . . . . ?
C69 C70 C73 C74 -84.9(9) . . . . ?
C70 C73 C74 C75 87.4(9) . . . . ?
C70 C73 C74 C79 -88.3(9) . . . . ?
C79 C74 C75 C76 2.3(12) . . . . ?
C73 C74 C75 C76 -173.7(8) . . . . ?
C74 C75 C76 O17 178.3(8) . . . . ?
C74 C75 C76 C77 -4.2(13) . . . . ?
C101 O17 C76 C75 1.5(14) . . . . ?
C101 O17 C76 C77 -176.1(10) . . . . ?
C75 C76 C77 C78 2.8(13) . . . . ?
O17 C76 C77 C78 -179.5(8) . . . . ?
C75 C76 C77 C80 -179.0(8) . . . . ?
O17 C76 C77 C80 -1.3(12) . . . . ?
C76 C77 C78 C79 0.4(13) . . . . ?
C80 C77 C78 C79 -177.8(8) . . . . ?
C102 O18 C79 C78 -1.2(12) . . . . ?
C102 O18 C79 C74 -178.8(8) . . . . ?
C77 C78 C79 O18 -179.7(7) . . . . ?
C77 C78 C79 C74 -2.2(13) . . . . ?
C75 C74 C79 O18 178.6(7) . . . . ?
C73 C74 C79 O18 -5.5(11) . . . . ?
C75 C74 C79 C78 0.9(12) . . . . ?
C73 C74 C79 C78 176.8(8) . . . . ?
C78 C77 C80 C81 92.5(9) . . . . ?
C76 C77 C80 C81 -85.7(9) . . . . ?
C77 C80 C81 C82 94.9(8) . . . . ?
C77 C80 C81 C86 -82.7(9) . . . . ?
C86 C81 C82 C83 -2.0(12) . . . . ?
C80 C81 C82 C83 -179.6(7) . . . . ?
C103 O19 C83 C84 -174.9(7) . . . . ?
C103 O19 C83 C82 5.9(11) . . . . ?
C81 C82 C83 C84 2.1(11) . . . . ?
C81 C82 C83 O19 -178.8(7) . . . . ?
O19 C83 C84 C85 179.5(6) . . . . ?
C82 C83 C84 C85 -1.3(11) . . . . ?
O19 C83 C84 C87 -1.4(10) . . . . ?
C82 C83 C84 C87 177.8(7) . . . . ?
C83 C84 C85 C86 0.6(11) . . . . ?
C87 C84 C85 C86 -178.6(7) . . . . ?
C82 C81 C86 O20 -179.6(7) . . . . ?
C80 C81 C86 O20 -2.0(11) . . . . ?
C82 C81 C86 C85 1.2(12) . . . . ?
C80 C81 C86 C85 178.8(7) . . . . ?
C104 O20 C86 C81 169.4(7) . . . . ?
C104 O20 C86 C85 -11.4(11) . . . . ?
C84 C85 C86 C81 -0.5(11) . . . . ?
C84 C85 C86 O20 -179.7(7) . . . . ?
C58 C53 C87 C84 -90.3(9) . . . . ?
C54 C53 C87 C84 83.2(9) . . . . ?
C83 C84 C87 C53 -95.7(8) . . . . ?
C85 C84 C87 C53 83.5(8) . . . . ?
C55 O11 C88 C89 173.9(7) . . . . ?
O11 C88 C89 C90 123.9(9) . . . . ?
O11 C88 C89 C94 -58.0(10) . . . . ?
C94 C89 C90 C91 -0.6(13) . . . . ?
C88 C89 C90 C91 177.7(9) . . . . ?
C89 C90 C91 C92 0.5(17) . . . . ?
C90 C91 C92 C93 -1.1(17) . . . . ?
C91 C92 C93 C94 1.8(14) . . . . ?
C90 C89 C94 C93 1.4(13) . . . . ?
C88 C89 C94 C93 -176.8(8) . . . . ?
C92 C93 C94 C89 -2.0(13) . . . . ?
C58 O12 C95 C96 179.4(8) . . . . ?
O12 C95 C96 Br2 174.4(6) . . . . ?
Br3 C105 C106 C107 167.0(16) . . . . ?
C105 C106 C107 C108 159(2) . . . . ?
C106 C107 C108 C109 176(2) . . . . ?
C107 C108 C109 C110 170(3) . . . . ?
C108 C109 C110 C111 -180(3) . . . . ?
C109 C110 C111 C112 -170(4) . . . . ?
Br4 C113 C114 C115 179.4(12) . . . . ?
C113 C114 C115 C116 174.3(13) . . . . ?
C114 C115 C116 C117 -172.4(12) . . . . ?
C115 C116 C117 C118 -173.9(13) . . . . ?
C116 C117 C118 C119 -160.0(15) . . . . ?
C117 C118 C119 C120 170.0(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341925
