#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:51:39 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127363.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_7127363
loop_
_publ_author_name
'Shen, Wangqiang'
'Yang, Le'
'Li, Bo'
'Jin, Peng'
'Yu, Bing'
'Cong, Hailin'
'Akasaka, Takeshi'
'Lu, Xing'
_publ_section_title
;
 Metal-encapsulation induces a highly regioselective Bingel-Hirsch
 reaction of the labile Y@Cₛ(6)-C₈₂.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14357
_journal_page_last               14360
_journal_paper_doi               10.1039/d0cc06226j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C89 H10 Br O4 Y, 2(C S2)'
_chemical_formula_sum            'C91 H10 Br O4 S4 Y'
_chemical_formula_weight         1464.05
_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-2014/7
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.817(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2309(6)
_cell_length_b                   22.0675(12)
_cell_length_c                   20.7788(11)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.274
_cell_measurement_theta_min      2.8845
_cell_volume                     5088.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70665
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.884
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         9311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0997P)²+41.7030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7355
_reflns_number_total             9311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06226j2.cif
_cod_data_source_block           Y@Cs(6)-C82BH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127363.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127363
_shelx_shelxl_version_number     2014/7
_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   0.812
_shelx_estimated_absorpt_t_max   0.863
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
Y1 Y 0.5265(3) 0.73256(11) 0.31807(14) 0.0559(7) Uani 0.34 1 d . . P . .
Y2 Y 0.5984(3) 0.74648(9) 0.29303(11) 0.0519(6) Uani 0.35 1 d . . P . .
Y3 Y 0.6904(4) 0.73619(18) 0.3441(3) 0.0679(13) Uani 0.21 1 d . . P . .
Y4 Y 0.4595(13) 0.6936(7) 0.3365(11) 0.137(7) Uani 0.1 1 d . . P . .
O1 O 0.6621(4) 0.43362(18) 0.1028(2) 0.0315(10) Uani 1 1 d . . . . .
O2 O 0.7604(4) 0.43922(17) 0.01686(18) 0.0254(9) Uani 1 1 d . . . . .
O3 O 0.9288(4) 0.5109(2) 0.0974(2) 0.0311(9) Uani 1 1 d . . . . .
O4 O 0.8860(5) 0.5895(2) 0.0296(3) 0.0459(12) Uani 1 1 d . . . . .
S1 S 1.09515(18) 0.86496(10) 0.24657(12) 0.0577(6) Uani 1 1 d . . . . .
S2 S 0.8881(2) 0.91453(12) 0.14562(10) 0.0603(6) Uani 1 1 d . . . . .
S3 S 1.1951(2) 0.66516(13) 0.56123(13) 0.0700(7) Uani 1 1 d . . . . .
S4 S 1.04494(18) 0.77479(11) 0.59371(10) 0.0519(5) Uani 1 1 d . . . . .
Br Br 0.62000(7) 0.55968(3) -0.01034(3) 0.0361(2) Uani 1 1 d . . . . .
C1 C 0.6881(5) 0.5627(2) 0.1295(2) 0.0190(11) Uani 1 1 d . . . . .
C2 C 0.5536(7) 0.5558(3) 0.1350(3) 0.0442(19) Uani 1 1 d . . . . .
C3 C 0.4913(6) 0.6166(5) 0.1208(3) 0.055(2) Uani 1 1 d . . . . .
C4 C 0.5856(6) 0.6604(3) 0.1118(3) 0.0324(14) Uani 1 1 d . . . . .
C5 C 0.6982(5) 0.6324(2) 0.1236(2) 0.0229(12) Uani 1 1 d . . . . .
C6 C 0.7999(6) 0.6635(3) 0.1559(3) 0.0311(14) Uani 1 1 d . . . . .
C7 C 0.8830(6) 0.6302(4) 0.1981(3) 0.0412(17) Uani 1 1 d . . . . .
C8 C 0.8594(7) 0.5726(4) 0.2182(4) 0.0486(19) Uani 1 1 d . . . . .
C9 C 0.7645(7) 0.5415(3) 0.1923(3) 0.0441(19) Uani 1 1 d . . . . .
C10 C 0.7056(7) 0.4948(3) 0.2357(3) 0.0419(17) Uani 1 1 d . . . . .
C11 C 0.5863(7) 0.4847(3) 0.2177(3) 0.0434(18) Uani 1 1 d . . . . .
C12 C 0.5075(8) 0.5169(4) 0.1713(4) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.3928(8) 0.5306(5) 0.1972(4) 0.059(2) Uani 1 1 d . . . . .
C14 C 0.3425(7) 0.5870(6) 0.1860(4) 0.066(3) Uani 1 1 d . . . . .
C15 C 0.3877(8) 0.6339(6) 0.1492(4) 0.067(3) Uani 1 1 d . . . . .
C16 C 0.3753(8) 0.6989(6) 0.1592(4) 0.067(3) Uani 1 1 d . . . . .
C17 C 0.4626(10) 0.7426(5) 0.1462(3) 0.066(3) Uani 1 1 d . . . . .
C18 C 0.5718(8) 0.7225(3) 0.1249(3) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.6707(9) 0.7558(3) 0.1510(3) 0.051(2) Uani 1 1 d . . . . .
C20 C 0.7850(8) 0.7291(3) 0.1696(3) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.8578(8) 0.7543(4) 0.2236(4) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.9404(7) 0.7199(4) 0.2661(4) 0.051(2) Uani 1 1 d . . . . .
C23 C 0.9525(7) 0.6593(5) 0.2545(4) 0.056(2) Uani 1 1 d . . . . .
C24 C 0.9700(7) 0.6176(5) 0.3080(4) 0.062(3) Uani 1 1 d . . . . .
C25 C 0.9157(7) 0.5639(5) 0.2878(4) 0.054(2) Uani 1 1 d . . . . .
C26 C 0.8670(7) 0.5225(4) 0.3263(4) 0.059(2) Uani 1 1 d . . . . .
C27 C 0.7601(9) 0.4871(4) 0.3036(4) 0.059(2) Uani 1 1 d . . . . .
C28 C 0.6853(10) 0.4659(3) 0.3464(4) 0.060(3) Uani 1 1 d . . . . .
C29 C 0.5576(11) 0.4586(3) 0.3285(4) 0.067(3) Uani 1 1 d . . . . .
C30 C 0.5102(9) 0.4670(5) 0.2648(5) 0.069(3) Uani 1 1 d . . . . .
C31 C 0.3951(9) 0.4951(5) 0.2521(5) 0.068(3) Uani 1 1 d . . . . .
C32 C 0.3365(9) 0.5145(5) 0.3024(5) 0.073(3) Uani 1 1 d . . . . .
C33 C 0.2755(8) 0.5694(5) 0.2951(5) 0.068(3) Uani 1 1 d . . . . .
C34 C 0.2719(7) 0.6069(6) 0.2421(5) 0.071(3) Uani 1 1 d . . . . .
C35 C 0.2609(7) 0.6693(7) 0.2478(6) 0.083(4) Uani 1 1 d . . . . .
C36 C 0.3082(9) 0.7180(7) 0.2125(5) 0.096(5) Uani 1 1 d . . . . .
C37 C 0.3335(10) 0.7672(6) 0.2493(5) 0.082(4) Uani 1 1 d . . . . .
C38 C 0.4277(9) 0.8076(4) 0.2358(4) 0.058(2) Uani 1 1 d . . . . .
C39 C 0.4954(9) 0.7966(4) 0.1890(4) 0.058(2) Uani 1 1 d . . . . .
C40 C 0.6216(12) 0.8036(3) 0.1910(4) 0.072(3) Uani 1 1 d . . . . .
C41 C 0.6835(11) 0.8265(3) 0.2434(4) 0.071(3) Uani 1 1 d . . . . .
C42 C 0.8121(9) 0.8014(3) 0.2597(5) 0.060(2) Uani 1 1 d . . . . .
C43 C 0.8629(8) 0.7949(4) 0.3292(4) 0.061(3) Uani 1 1 d . . . . .
C44 C 0.9453(7) 0.7424(5) 0.3310(4) 0.058(2) Uani 1 1 d . . . . .
C45 C 0.9611(7) 0.7021(5) 0.3841(4) 0.062(3) Uani 1 1 d . . . . .
C46 C 0.9753(7) 0.6388(5) 0.3746(4) 0.064(3) Uani 1 1 d . . . . .
C47 C 0.9377(7) 0.5941(5) 0.4163(4) 0.057(2) Uani 1 1 d . . . . .
C48 C 0.8893(8) 0.5394(5) 0.3965(4) 0.060(2) Uani 1 1 d . . . . .
C49 C 0.8026(9) 0.5224(4) 0.4368(4) 0.059(2) Uani 1 1 d . . . . .
C50 C 0.7037(10) 0.4888(4) 0.4146(4) 0.060(2) Uani 1 1 d . . . . .
C51 C 0.5890(10) 0.5007(3) 0.4307(4) 0.058(2) Uani 1 1 d . . . . .
C52 C 0.5007(10) 0.4792(4) 0.3812(4) 0.063(3) Uani 1 1 d . . . . .
C53 C 0.3917(10) 0.5058(4) 0.3664(5) 0.065(3) Uani 1 1 d . . . . .
C54 C 0.3651(10) 0.5570(5) 0.4039(5) 0.075(3) Uani 1 1 d . . . . .
C55 C 0.2847(8) 0.5968(6) 0.3600(5) 0.072(3) Uani 1 1 d . . . . .
C56 C 0.2827(7) 0.6590(7) 0.3695(5) 0.081(4) Uani 1 1 d . . . . .
C57 C 0.2621(7) 0.6975(6) 0.3159(5) 0.079(4) Uani 1 1 d . . . . .
C58 C 0.3089(12) 0.7571(5) 0.3151(5) 0.083(3) Uani 1 1 d . . . . .
C59 C 0.3801(9) 0.7786(4) 0.3735(6) 0.073(3) Uani 1 1 d . . . . .
C60 C 0.4782(12) 0.8207(5) 0.3608(6) 0.086(3) Uani 1 1 d . . . . .
C61 C 0.4944(11) 0.8354(5) 0.2983(5) 0.083(3) Uani 1 1 d . . . . .
C62 C 0.6314(9) 0.8445(3) 0.2991(4) 0.054(2) Uani 1 1 d . . . . .
C63 C 0.6875(11) 0.8316(4) 0.3676(7) 0.087(4) Uani 1 1 d . . . . .
C64 C 0.8013(10) 0.8068(4) 0.3808(6) 0.075(3) Uani 1 1 d . . . . .
C65 C 0.8263(11) 0.7705(5) 0.4366(4) 0.076(3) Uani 1 1 d . . . . .
C66 C 0.9040(7) 0.7192(5) 0.4394(3) 0.058(2) Uani 1 1 d . . . . .
C67 C 0.8625(7) 0.6742(4) 0.4800(3) 0.051(2) Uani 1 1 d . . . . .
C68 C 0.8793(7) 0.6144(4) 0.4715(3) 0.051(2) Uani 1 1 d . . . . .
C69 C 0.7904(8) 0.5725(4) 0.4801(3) 0.050(2) Uani 1 1 d . . . . .
C70 C 0.6710(9) 0.5895(3) 0.4933(3) 0.052(2) Uani 1 1 d . . . . .
C71 C 0.5692(9) 0.5551(3) 0.4674(3) 0.053(2) Uani 1 1 d . . . . .
C72 C 0.4503(9) 0.5815(4) 0.4525(4) 0.057(2) Uani 1 1 d . . . . .
C73 C 0.4381(8) 0.6460(5) 0.4659(4) 0.060(2) Uani 1 1 d . . . . .
C74 C 0.3541(7) 0.6835(5) 0.4258(4) 0.058(2) Uani 1 1 d . . . . .
C75 C 0.4025(10) 0.7411(5) 0.4255(4) 0.069(3) Uani 1 1 d . . . . .
C76 C 0.5268(9) 0.7404(3) 0.4699(3) 0.051(2) Uani 1 1 d . . . . .
C77 C 0.5385(7) 0.6803(3) 0.4922(3) 0.0422(17) Uani 1 1 d . . . . .
C78 C 0.6562(7) 0.6537(3) 0.5059(3) 0.0404(17) Uani 1 1 d . . . . .
C79 C 0.7510(7) 0.6940(4) 0.5007(3) 0.0433(17) Uani 1 1 d . . . . .
C80 C 0.7282(9) 0.7542(4) 0.4765(4) 0.056(2) Uani 1 1 d . . . . .
C81 C 0.6139(11) 0.7765(4) 0.4574(5) 0.072(3) Uani 1 1 d . . . . .
C82 C 0.5882(8) 0.8184(3) 0.4005(4) 0.0448(18) Uani 1 1 d . . . . .
C83 C 0.7259(5) 0.5312(2) 0.0673(2) 0.0224(11) Uani 1 1 d . . . . .
C84 C 0.7107(5) 0.4620(2) 0.0659(3) 0.0210(11) Uani 1 1 d . . . . .
C85 C 0.8556(6) 0.5482(3) 0.0608(3) 0.0275(13) Uani 1 1 d . . . . .
C86 C 0.7595(6) 0.3728(2) 0.0114(3) 0.0258(12) Uani 1 1 d . . . . .
H86A H 0.7665 0.3611 -0.0339 0.031 Uiso 1 1 calc R U . . .
H86B H 0.6820 0.3569 0.0215 0.031 Uiso 1 1 calc R U . . .
C87 C 0.8608(6) 0.3454(3) 0.0568(3) 0.0344(14) Uani 1 1 d . . . . .
H87A H 0.8583 0.3012 0.0522 0.052 Uiso 1 1 calc R U . . .
H87B H 0.9376 0.3606 0.0464 0.052 Uiso 1 1 calc R U . . .
H87C H 0.8532 0.3564 0.1017 0.052 Uiso 1 1 calc R U . . .
C88 C 1.0582(6) 0.5199(3) 0.1012(4) 0.0456(18) Uani 1 1 d . . . . .
H88A H 1.0838 0.5569 0.1266 0.055 Uiso 1 1 calc R U . . .
H88B H 1.0797 0.5245 0.0570 0.055 Uiso 1 1 calc R U . . .
C89 C 1.1180(7) 0.4660(4) 0.1336(5) 0.066(3) Uani 1 1 d . . . . .
H89A H 1.2055 0.4705 0.1370 0.098 Uiso 1 1 calc R U . . .
H89B H 1.0961 0.4620 0.1772 0.098 Uiso 1 1 calc R U . . .
H89C H 1.0920 0.4298 0.1079 0.098 Uiso 1 1 calc R U . . .
C90 C 0.9915(6) 0.8897(3) 0.1961(3) 0.0386(15) Uani 1 1 d . . . . .
C91 C 1.1196(6) 0.7196(4) 0.5780(3) 0.0436(17) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
Y2 Y1 Y4 152.5(6) . . ?
Y2 Y1 Y3 48.3(2) . . ?
Y4 Y1 Y3 124.5(9) . . ?
Y2 Y1 C60 100.9(4) . . ?
Y4 Y1 C60 106.5(7) . . ?
Y3 Y1 C60 97.9(4) . . ?
Y2 Y1 C61 75.1(3) . . ?
Y4 Y1 C61 130.2(7) . . ?
Y3 Y1 C61 97.5(4) . . ?
C60 Y1 C61 35.1(4) . . ?
Y2 Y1 C59 138.0(3) . . ?
Y4 Y1 C59 69.5(6) . . ?
Y3 Y1 C59 125.1(3) . . ?
C60 Y1 C59 37.7(4) . . ?
C61 Y1 C59 64.4(4) . . ?
Y2 Y1 C58 137.3(3) . . ?
Y4 Y1 C58 61.3(8) . . ?
Y3 Y1 C58 158.5(4) . . ?
C60 Y1 C58 61.7(5) . . ?
C61 Y1 C58 70.0(4) . . ?
C59 Y1 C58 34.0(4) . . ?
Y2 Y1 C38 76.6(3) . . ?
Y4 Y1 C38 116.2(10) . . ?
Y3 Y1 C38 119.3(3) . . ?
C60 Y1 C38 65.7(4) . . ?
C61 Y1 C38 36.5(4) . . ?
C59 Y1 C38 77.4(4) . . ?
C58 Y1 C38 60.7(3) . . ?
Y2 Y1 C37 106.5(4) . . ?
Y4 Y1 C37 82.9(10) . . ?
Y3 Y1 C37 152.5(4) . . ?
C60 Y1 C37 73.9(4) . . ?
C61 Y1 C37 60.5(5) . . ?
C59 Y1 C37 63.1(4) . . ?
C58 Y1 C37 33.6(3) . . ?
C38 Y1 C37 33.3(4) . . ?
Y2 Y1 C82 88.0(3) . . ?
Y4 Y1 C82 114.7(9) . . ?
Y3 Y1 C82 67.5(2) . . ?
C60 Y1 C82 32.3(4) . . ?
C61 Y1 C82 54.4(4) . . ?
C59 Y1 C82 60.0(3) . . ?
C58 Y1 C82 91.1(4) . . ?
C38 Y1 C82 90.7(3) . . ?
C37 Y1 C82 105.9(3) . . ?
Y2 Y1 C62 46.5(2) . . ?
Y4 Y1 C62 161.1(6) . . ?
Y3 Y1 C62 65.0(3) . . ?
C60 Y1 C62 54.5(4) . . ?
C61 Y1 C62 33.7(4) . . ?
C59 Y1 C62 91.6(3) . . ?
C58 Y1 C62 103.7(3) . . ?
C38 Y1 C62 58.2(3) . . ?
C37 Y1 C62 89.8(4) . . ?
C82 Y1 C62 50.7(2) . . ?
Y2 Y1 C75 150.3(3) . . ?
Y4 Y1 C75 53.4(8) . . ?
Y3 Y1 C75 111.0(3) . . ?
C60 Y1 C75 56.5(4) . . ?
C61 Y1 C75 89.5(3) . . ?
C59 Y1 C75 28.7(3) . . ?
C58 Y1 C75 53.3(3) . . ?
C38 Y1 C75 105.9(3) . . ?
C37 Y1 C75 86.7(3) . . ?
C82 Y1 C75 62.5(3) . . ?
C62 Y1 C75 108.9(3) . . ?
Y1 Y2 Y3 96.3(3) . . ?
Y1 Y2 C62 112.8(3) . . ?
Y3 Y2 C62 91.0(3) . . ?
Y1 Y2 Y4 14.8(3) . . ?
Y3 Y2 Y4 95.1(6) . . ?
C62 Y2 Y4 127.6(4) . . ?
Y1 Y2 C61 78.2(3) . . ?
Y3 Y2 C61 115.4(4) . . ?
C62 Y2 C61 40.3(4) . . ?
Y4 Y2 C61 92.0(5) . . ?
Y1 Y2 C41 145.7(3) . . ?
Y3 Y2 C41 99.0(4) . . ?
C62 Y2 C41 36.8(3) . . ?
Y4 Y2 C41 158.8(5) . . ?
C61 Y2 C41 67.6(4) . . ?
Y1 Y2 C38 78.7(3) . . ?
Y3 Y2 C38 152.3(3) . . ?
C62 Y2 C38 66.7(4) . . ?
Y4 Y2 C38 86.7(6) . . ?
C61 Y2 C38 36.9(4) . . ?
C41 Y2 C38 73.5(4) . . ?
Y1 Y2 C40 137.5(4) . . ?
Y3 Y2 C40 124.7(4) . . ?
C62 Y2 C40 61.0(3) . . ?
Y4 Y2 C40 140.2(7) . . ?
C61 Y2 C40 74.4(3) . . ?
C41 Y2 C40 30.9(3) . . ?
C38 Y2 C40 59.8(4) . . ?
Y1 Y2 C63 99.9(3) . . ?
Y3 Y2 C63 58.3(3) . . ?
C62 Y2 C63 35.8(3) . . ?
Y4 Y2 C63 111.8(5) . . ?
C61 Y2 C63 59.6(4) . . ?
C41 Y2 C63 63.8(4) . . ?
C38 Y2 C63 95.4(4) . . ?
C40 Y2 C63 93.5(4) . . ?
Y1 Y2 C39 105.0(3) . . ?
Y3 Y2 C39 156.0(4) . . ?
C62 Y2 C39 70.8(3) . . ?
Y4 Y2 C39 108.3(6) . . ?
C61 Y2 C39 60.0(3) . . ?
C41 Y2 C39 57.1(4) . . ?
C38 Y2 C39 31.0(3) . . ?
C40 Y2 C39 32.6(3) . . ?
C63 Y2 C39 106.4(4) . . ?
Y1 Y2 C60 55.8(3) . . ?
Y3 Y2 C60 94.3(3) . . ?
C62 Y2 C60 57.1(4) . . ?
Y4 Y2 C60 70.6(4) . . ?
C61 Y2 C60 31.2(3) . . ?
C41 Y2 C60 92.5(4) . . ?
C38 Y2 C60 60.2(3) . . ?
C40 Y2 C60 105.3(3) . . ?
C63 Y2 C60 53.5(4) . . ?
C39 Y2 C60 88.9(3) . . ?
Y1 Y2 C82 69.1(2) . . ?
Y3 Y2 C82 65.9(3) . . ?
C62 Y2 C82 54.1(2) . . ?
Y4 Y2 C82 81.7(5) . . ?
C61 Y2 C82 52.0(3) . . ?
C41 Y2 C82 89.6(3) . . ?
C38 Y2 C82 87.1(3) . . ?
C40 Y2 C82 114.6(3) . . ?
C63 Y2 C82 30.8(3) . . ?
C39 Y2 C82 111.6(3) . . ?
C60 Y2 C82 29.4(3) . . ?
Y2 Y3 Y1 35.35(17) . . ?
Y2 Y3 C64 119.8(5) . . ?
Y1 Y3 C64 131.4(4) . . ?
Y2 Y3 C63 88.7(4) . . ?
Y1 Y3 C63 93.4(4) . . ?
C64 Y3 C63 38.0(4) . . ?
Y2 Y3 C65 151.3(4) . . ?
Y1 Y3 C65 137.6(4) . . ?
C64 Y3 C65 35.8(4) . . ?
C63 Y3 C65 62.6(5) . . ?
Y2 Y3 C43 109.7(4) . . ?
Y1 Y3 C43 141.3(4) . . ?
C64 Y3 C43 35.4(3) . . ?
C63 Y3 C43 62.8(4) . . ?
C65 Y3 C43 60.1(3) . . ?
Y2 Y3 C82 84.2(3) . . ?
Y1 Y3 C82 70.3(3) . . ?
C64 Y3 C82 65.1(4) . . ?
C63 Y3 C82 34.2(4) . . ?
C65 Y3 C82 71.3(4) . . ?
C43 Y3 C82 96.1(3) . . ?
Y2 Y3 C62 57.1(3) . . ?
Y1 Y3 C62 75.4(3) . . ?
C64 Y3 C62 63.1(4) . . ?
C63 Y3 C62 34.8(4) . . ?
C65 Y3 C62 95.4(3) . . ?
C43 Y3 C62 67.9(4) . . ?
C82 Y3 C62 53.2(2) . . ?
Y2 Y3 Y4 54.7(6) . . ?
Y1 Y3 Y4 21.9(5) . . ?
C64 Y3 Y4 142.3(4) . . ?
C63 Y3 Y4 107.5(5) . . ?
C65 Y3 Y4 129.7(6) . . ?
C43 Y3 Y4 163.2(6) . . ?
C82 Y3 Y4 77.3(4) . . ?
C62 Y3 Y4 96.2(5) . . ?
Y2 Y3 C80 136.7(3) . . ?
Y1 Y3 C80 107.2(3) . . ?
C64 Y3 C80 61.9(4) . . ?
C63 Y3 C80 68.8(4) . . ?
C65 Y3 C80 33.5(3) . . ?
C43 Y3 C80 92.7(3) . . ?
C82 Y3 C80 56.2(3) . . ?
C62 Y3 C80 102.6(3) . . ?
Y4 Y3 C80 96.2(5) . . ?
Y2 Y3 C81 107.9(4) . . ?
Y1 Y3 C81 80.7(3) . . ?
C64 Y3 C81 72.1(4) . . ?
C63 Y3 C81 58.6(4) . . ?
C65 Y3 C81 57.2(4) . . ?
C43 Y3 C81 107.4(3) . . ?
C82 Y3 C81 32.4(3) . . ?
C62 Y3 C81 85.2(3) . . ?
Y4 Y3 C81 75.3(5) . . ?
C80 Y3 C81 28.8(3) . . ?
Y2 Y3 C42 79.2(3) . . ?
Y1 Y3 C42 113.8(4) . . ?
C64 Y3 C42 61.1(4) . . ?
C63 Y3 C42 70.4(4) . . ?
C65 Y3 C42 91.6(3) . . ?
C43 Y3 C42 32.0(3) . . ?
C82 Y3 C42 102.8(3) . . ?
C62 Y3 C42 54.9(3) . . ?
Y4 Y3 C42 133.8(6) . . ?
C80 Y3 C42 122.7(3) . . ?
C81 Y3 C42 128.0(3) . . ?
Y1 Y4 C58 88.8(10) . . ?
Y1 Y4 C57 123.7(14) . . ?
C58 Y4 C57 37.7(5) . . ?
Y1 Y4 Y2 12.7(3) . . ?
C58 Y4 Y2 98.5(9) . . ?
C57 Y4 Y2 130.1(11) . . ?
Y1 Y4 C59 79.6(7) . . ?
C58 Y4 C59 37.4(5) . . ?
C57 Y4 C59 66.1(5) . . ?
Y2 Y4 C59 92.3(7) . . ?
Y1 Y4 C75 100.9(9) . . ?
C58 Y4 C75 64.5(5) . . ?
C57 Y4 C75 75.0(5) . . ?
Y2 Y4 C75 112.5(7) . . ?
C59 Y4 C75 34.5(4) . . ?
Y1 Y4 C56 154.6(10) . . ?
C58 Y4 C56 66.6(6) . . ?
C57 Y4 C56 35.7(5) . . ?
Y2 Y4 C56 165.0(10) . . ?
C59 Y4 C56 76.9(6) . . ?
C75 Y4 C56 63.7(6) . . ?
Y1 Y4 C74 135.2(11) . . ?
C58 Y4 C74 75.8(5) . . ?
C57 Y4 C74 62.8(5) . . ?
Y2 Y4 C74 145.9(8) . . ?
C59 Y4 C74 62.6(5) . . ?
C75 Y4 C74 34.5(4) . . ?
C56 Y4 C74 35.3(4) . . ?
Y1 Y4 C37 69.7(10) . . ?
C58 Y4 C37 32.9(5) . . ?
C57 Y4 C37 55.2(6) . . ?
Y2 Y4 C37 74.9(7) . . ?
C59 Y4 C37 62.0(6) . . ?
C75 Y4 C37 94.8(6) . . ?
C56 Y4 C37 90.7(7) . . ?
C74 Y4 C37 108.3(6) . . ?
Y1 Y4 C35 113.6(14) . . ?
C58 Y4 C35 57.3(7) . . ?
C57 Y4 C35 34.6(4) . . ?
Y2 Y4 C35 112.2(10) . . ?
C59 Y4 C35 93.9(7) . . ?
C75 Y4 C35 109.5(6) . . ?
C56 Y4 C35 59.1(5) . . ?
C74 Y4 C35 93.2(6) . . ?
C37 Y4 C35 50.7(6) . . ?
Y1 Y4 Y3 33.6(5) . . ?
C58 Y4 Y3 119.1(8) . . ?
C57 Y4 Y3 156.5(10) . . ?
Y2 Y4 Y3 30.2(2) . . ?
C59 Y4 Y3 96.6(6) . . ?
C75 Y4 Y3 100.1(7) . . ?
C56 Y4 Y3 159.8(11) . . ?
C74 Y4 Y3 124.8(9) . . ?
C37 Y4 Y3 103.2(8) . . ?
C35 Y4 Y3 141.0(9) . . ?
Y1 Y4 C60 48.8(6) . . ?
C58 Y4 C60 56.0(6) . . ?
C57 Y4 C60 92.3(6) . . ?
Y2 Y4 C60 61.5(5) . . ?
C59 Y4 C60 31.4(4) . . ?
C75 Y4 C60 55.3(5) . . ?
C56 Y4 C60 108.3(6) . . ?
C74 Y4 C60 89.2(6) . . ?
C37 Y4 C60 62.6(6) . . ?
C35 Y4 C60 110.1(8) . . ?
Y3 Y4 C60 67.0(5) . . ?
C84 O2 C86 115.9(4) . . ?
C85 O3 C88 118.4(5) . . ?
C9 C1 C2 109.7(5) . . ?
C9 C1 C5 109.6(5) . . ?
C2 C1 C5 100.9(5) . . ?
C9 C1 C83 112.2(5) . . ?
C2 C1 C83 114.0(4) . . ?
C5 C1 C83 109.9(4) . . ?
C12 C2 C3 118.9(7) . . ?
C12 C2 C1 126.2(8) . . ?
C3 C2 C1 109.0(6) . . ?
C15 C3 C4 121.5(8) . . ?
C15 C3 C2 122.2(9) . . ?
C4 C3 C2 106.7(5) . . ?
C5 C4 C18 121.4(7) . . ?
C5 C4 C3 109.6(6) . . ?
C18 C4 C3 121.0(7) . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 C1 112.3(5) . . ?
C6 C5 C1 120.6(5) . . ?
C7 C6 C5 117.3(6) . . ?
C7 C6 C20 118.5(6) . . ?
C5 C6 C20 117.2(6) . . ?
C8 C7 C6 122.6(7) . . ?
C8 C7 C23 105.7(7) . . ?
C6 C7 C23 120.0(7) . . ?
C9 C8 C7 122.8(7) . . ?
C9 C8 C25 121.6(8) . . ?
C7 C8 C25 109.8(7) . . ?
C8 C9 C1 120.4(7) . . ?
C8 C9 C10 119.6(6) . . ?
C1 C9 C10 117.3(6) . . ?
C11 C10 C27 120.0(7) . . ?
C11 C10 C9 115.6(6) . . ?
C27 C10 C9 118.4(7) . . ?
C10 C11 C12 127.1(7) . . ?
C10 C11 C30 121.3(7) . . ?
C12 C11 C30 103.1(8) . . ?
C2 C12 C11 118.0(8) . . ?
C2 C12 C13 121.0(9) . . ?
C11 C12 C13 109.9(7) . . ?
C14 C13 C31 127.6(9) . . ?
C14 C13 C12 118.3(8) . . ?
C31 C13 C12 106.0(9) . . ?
C13 C14 C15 125.3(9) . . ?
C13 C14 C34 111.7(9) . . ?
C15 C14 C34 117.3(10) . . ?
C14 C15 C3 113.9(10) . . ?
C14 C15 C16 125.9(9) . . ?
C3 C15 C16 115.0(9) . . ?
C17 C16 C15 123.5(8) . . ?
C17 C16 C36 112.8(10) . . ?
C15 C16 C36 117.1(11) . . ?
C16 C17 C18 119.5(8) . . ?
C16 C17 C39 122.6(8) . . ?
C18 C17 C39 106.5(9) . . ?
C19 C18 C4 119.4(7) . . ?
C19 C18 C17 113.0(8) . . ?
C4 C18 C17 118.9(9) . . ?
C18 C19 C20 122.2(6) . . ?
C18 C19 C40 104.6(8) . . ?
C20 C19 C40 122.6(8) . . ?
C21 C20 C19 116.7(8) . . ?
C21 C20 C6 118.1(8) . . ?
C19 C20 C6 118.5(7) . . ?
C20 C21 C22 122.6(8) . . ?
C20 C21 C42 119.9(9) . . ?
C22 C21 C42 108.8(7) . . ?
C23 C22 C21 119.4(7) . . ?
C23 C22 C44 121.1(9) . . ?
C21 C22 C44 109.4(8) . . ?
C22 C23 C24 119.7(8) . . ?
C22 C23 C7 121.3(8) . . ?
C24 C23 C7 109.4(8) . . ?
C25 C24 C23 108.5(8) . . ?
C25 C24 C46 121.4(9) . . ?
C23 C24 C46 120.9(10) . . ?
C24 C25 C26 126.3(8) . . ?
C24 C25 C8 106.7(8) . . ?
C26 C25 C8 119.9(8) . . ?
C25 C26 C27 123.4(8) . . ?
C25 C26 C48 112.4(9) . . ?
C27 C26 C48 117.4(9) . . ?
C28 C27 C26 121.6(8) . . ?
C28 C27 C10 116.7(9) . . ?
C26 C27 C10 117.1(8) . . ?
C27 C28 C29 123.3(7) . . ?
C27 C28 C50 118.9(9) . . ?
C29 C28 C50 105.9(8) . . ?
C30 C29 C52 123.3(11) . . ?
C30 C29 C28 117.6(7) . . ?
C52 C29 C28 108.2(8) . . ?
C29 C30 C31 116.6(9) . . ?
C29 C30 C11 120.7(9) . . ?
C31 C30 C11 111.8(9) . . ?
C13 C31 C32 119.9(11) . . ?
C13 C31 C30 107.5(8) . . ?
C32 C31 C30 121.3(10) . . ?
C31 C32 C33 118.0(11) . . ?
C31 C32 C53 118.9(11) . . ?
C33 C32 C53 111.5(10) . . ?
C34 C33 C32 124.5(10) . . ?
C34 C33 C55 118.5(11) . . ?
C32 C33 C55 107.1(10) . . ?
C33 C34 C35 121.4(11) . . ?
C33 C34 C14 118.1(11) . . ?
C35 C34 C14 113.7(10) . . ?
C34 C35 C36 130.4(11) . . ?
C34 C35 C57 119.2(10) . . ?
C36 C35 C57 102.4(12) . . ?
C34 C35 Y4 100.2(7) . . ?
C36 C35 Y4 82.6(7) . . ?
C57 C35 Y4 53.7(5) . . ?
C37 C36 C35 112.1(11) . . ?
C37 C36 C16 124.6(13) . . ?
C35 C36 C16 115.6(12) . . ?
C37 C36 Y4 66.4(6) . . ?
C35 C36 Y4 67.9(6) . . ?
C16 C36 Y4 108.1(6) . . ?
C37 C36 Y1 54.8(5) . . ?
C35 C36 Y1 91.8(6) . . ?
C16 C36 Y1 97.0(5) . . ?
Y4 C36 Y1 23.9(3) . . ?
C36 C37 C38 119.4(10) . . ?
C36 C37 C58 111.0(13) . . ?
C38 C37 C58 121.9(12) . . ?
C36 C37 Y1 99.6(6) . . ?
C38 C37 Y1 72.9(5) . . ?
C58 C37 Y1 72.0(6) . . ?
C36 C37 Y4 86.4(7) . . ?
C38 C37 Y4 100.3(7) . . ?
C58 C37 Y4 54.9(6) . . ?
Y1 C37 Y4 27.4(3) . . ?
C36 C37 Y2 99.4(6) . . ?
C38 C37 Y2 55.4(4) . . ?
C58 C37 Y2 90.8(7) . . ?
Y1 C37 Y2 19.94(12) . . ?
Y4 C37 Y2 46.1(4) . . ?
C39 C38 C37 122.8(9) . . ?
C39 C38 C61 115.5(9) . . ?
C37 C38 C61 111.2(8) . . ?
C39 C38 Y2 76.6(5) . . ?
C37 C38 Y2 96.1(5) . . ?
C61 C38 Y2 64.5(4) . . ?
C39 C38 Y1 97.7(5) . . ?
C37 C38 Y1 73.8(5) . . ?
C61 C38 Y1 65.0(4) . . ?
Y2 C38 Y1 24.70(11) . . ?
C38 C39 C40 129.1(10) . . ?
C38 C39 C17 117.2(9) . . ?
C40 C39 C17 105.0(8) . . ?
C38 C39 Y2 72.4(5) . . ?
C40 C39 Y2 72.6(5) . . ?
C17 C39 Y2 101.3(4) . . ?
C38 C39 Y1 56.0(4) . . ?
C40 C39 Y1 92.7(5) . . ?
C17 C39 Y1 98.0(5) . . ?
Y2 C39 Y1 20.13(10) . . ?
C41 C40 C39 118.1(10) . . ?
C41 C40 C19 122.8(11) . . ?
C39 C40 C19 110.9(9) . . ?
C41 C40 Y2 66.4(5) . . ?
C39 C40 Y2 74.8(5) . . ?
C19 C40 Y2 102.0(4) . . ?
C40 C41 C62 123.5(11) . . ?
C40 C41 C42 114.2(8) . . ?
C62 C41 C42 114.1(9) . . ?
C40 C41 Y2 82.7(6) . . ?
C62 C41 Y2 66.7(4) . . ?
C42 C41 Y2 93.7(5) . . ?
C40 C41 Y3 107.0(5) . . ?
C62 C41 Y3 64.7(4) . . ?
C42 C41 Y3 70.8(4) . . ?
Y2 C41 Y3 28.27(15) . . ?
C21 C42 C43 109.1(8) . . ?
C21 C42 C41 123.4(8) . . ?
C43 C42 C41 117.4(8) . . ?
C21 C42 Y3 101.9(4) . . ?
C43 C42 Y3 59.1(4) . . ?
C41 C42 Y3 77.8(4) . . ?
C21 C42 Y2 101.6(4) . . ?
C43 C42 Y2 86.3(4) . . ?
C41 C42 Y2 54.0(4) . . ?
Y3 C42 Y2 28.27(14) . . ?
C64 C43 C42 125.0(10) . . ?
C64 C43 C44 120.8(10) . . ?
C42 C43 C44 104.4(7) . . ?
C64 C43 Y3 59.5(4) . . ?
C42 C43 Y3 88.9(5) . . ?
C44 C43 Y3 95.1(5) . . ?
C45 C44 C22 120.1(9) . . ?
C45 C44 C43 121.2(8) . . ?
C22 C44 C43 108.3(8) . . ?
C45 C44 Y3 84.5(5) . . ?
C22 C44 Y3 100.1(5) . . ?
C43 C44 Y3 54.6(4) . . ?
C44 C45 C46 121.0(8) . . ?
C44 C45 C66 116.1(10) . . ?
C46 C45 C66 115.9(9) . . ?
C47 C46 C45 123.2(8) . . ?
C47 C46 C24 112.7(10) . . ?
C45 C46 C24 117.3(9) . . ?
C48 C47 C46 125.1(8) . . ?
C48 C47 C68 107.4(8) . . ?
C46 C47 C68 118.2(9) . . ?
C47 C48 C49 109.4(8) . . ?
C47 C48 C26 121.2(9) . . ?
C49 C48 C26 118.8(9) . . ?
C50 C49 C48 122.7(8) . . ?
C50 C49 C69 118.6(9) . . ?
C48 C49 C69 107.7(8) . . ?
C49 C50 C51 123.4(8) . . ?
C49 C50 C28 119.8(9) . . ?
C51 C50 C28 106.9(9) . . ?
C52 C51 C50 109.5(8) . . ?
C52 C51 C71 121.2(10) . . ?
C50 C51 C71 119.9(8) . . ?
C53 C52 C51 122.4(9) . . ?
C53 C52 C29 117.4(10) . . ?
C51 C52 C29 108.8(9) . . ?
C52 C53 C32 122.3(9) . . ?
C52 C53 C54 118.5(9) . . ?
C32 C53 C54 108.1(11) . . ?
C72 C54 C53 121.7(11) . . ?
C72 C54 C55 120.4(10) . . ?
C53 C54 C55 107.1(9) . . ?
C56 C55 C33 122.6(11) . . ?
C56 C55 C54 121.6(9) . . ?
C33 C55 C54 105.8(10) . . ?
C56 C55 Y4 48.9(5) . . ?
C33 C55 Y4 95.8(6) . . ?
C54 C55 Y4 99.9(6) . . ?
C55 C56 C57 119.6(10) . . ?
C55 C56 C74 118.3(11) . . ?
C57 C56 C74 115.5(12) . . ?
C55 C56 Y4 104.4(6) . . ?
C57 C56 Y4 66.9(8) . . ?
C74 C56 Y4 73.6(7) . . ?
C56 C57 C58 124.0(10) . . ?
C56 C57 C35 117.7(11) . . ?
C58 C57 C35 108.2(10) . . ?
C56 C57 Y4 77.4(8) . . ?
C58 C57 Y4 70.9(7) . . ?
C35 C57 Y4 91.7(7) . . ?
C57 C58 C59 117.2(9) . . ?
C57 C58 C37 106.2(11) . . ?
C59 C58 C37 125.9(13) . . ?
C57 C58 Y4 71.3(6) . . ?
C59 C58 Y4 74.1(8) . . ?
C37 C58 Y4 92.2(8) . . ?
C57 C58 Y1 99.3(5) . . ?
C59 C58 Y1 68.4(6) . . ?
C37 C58 Y1 74.4(6) . . ?
Y4 C58 Y1 29.8(5) . . ?
C75 C59 C58 119.2(9) . . ?
C75 C59 C60 117.9(11) . . ?
C58 C59 C60 112.9(11) . . ?
C75 C59 Y4 74.3(8) . . ?
C58 C59 Y4 68.6(7) . . ?
C60 C59 Y4 96.7(7) . . ?
C75 C59 Y1 93.9(5) . . ?
C58 C59 Y1 77.6(5) . . ?
C60 C59 Y1 66.3(5) . . ?
Y4 C59 Y1 30.9(5) . . ?
C82 C60 C61 109.7(11) . . ?
C82 C60 C59 119.3(10) . . ?
C61 C60 C59 121.2(12) . . ?
C82 C60 Y1 87.5(5) . . ?
C61 C60 Y1 75.8(6) . . ?
C59 C60 Y1 76.1(5) . . ?
C82 C60 Y2 79.2(5) . . ?
C61 C60 Y2 59.6(5) . . ?
C59 C60 Y2 99.0(5) . . ?
Y1 C60 Y2 23.28(14) . . ?
C82 C60 Y4 96.0(7) . . ?
C61 C60 Y4 94.6(8) . . ?
C59 C60 Y4 51.9(5) . . ?
Y1 C60 Y4 24.6(3) . . ?
Y2 C60 Y4 47.9(4) . . ?
C60 C61 C38 126.2(12) . . ?
C60 C61 C62 107.1(10) . . ?
C38 C61 C62 114.7(7) . . ?
C60 C61 Y2 89.2(6) . . ?
C38 C61 Y2 78.6(5) . . ?
C62 C61 Y2 66.4(4) . . ?
C60 C61 Y1 69.1(5) . . ?
C38 C61 Y1 78.5(5) . . ?
C62 C61 Y1 89.9(4) . . ?
Y2 C61 Y1 26.79(13) . . ?
C41 C62 C63 123.6(9) . . ?
C41 C62 C61 118.9(9) . . ?
C63 C62 C61 105.0(8) . . ?
C41 C62 Y2 76.5(4) . . ?
C63 C62 Y2 84.8(5) . . ?
C61 C62 Y2 73.3(5) . . ?
C41 C62 Y3 85.6(5) . . ?
C63 C62 Y3 55.8(4) . . ?
C61 C62 Y3 94.7(5) . . ?
Y2 C62 Y3 31.91(15) . . ?
C41 C62 Y1 95.9(5) . . ?
C63 C62 Y1 79.7(5) . . ?
C61 C62 Y1 56.4(4) . . ?
Y2 C62 Y1 20.70(12) . . ?
Y3 C62 Y1 39.61(15) . . ?
C64 C63 C82 126.5(11) . . ?
C64 C63 C62 120.6(11) . . ?
C82 C63 C62 104.4(9) . . ?
C64 C63 Y3 67.3(5) . . ?
C82 C63 Y3 87.1(5) . . ?
C62 C63 Y3 89.4(6) . . ?
C64 C63 Y2 95.5(5) . . ?
C82 C63 Y2 83.0(5) . . ?
C62 C63 Y2 59.4(4) . . ?
Y3 C63 Y2 33.0(2) . . ?
C64 C63 Y1 106.2(5) . . ?
C82 C63 Y1 61.9(4) . . ?
C62 C63 Y1 70.1(5) . . ?
Y3 C63 Y1 38.9(2) . . ?
Y2 C63 Y1 21.17(11) . . ?
C63 C64 C43 118.6(12) . . ?
C63 C64 C65 117.0(11) . . ?
C43 C64 C65 118.0(11) . . ?
C63 C64 Y3 74.8(6) . . ?
C43 C64 Y3 85.2(5) . . ?
C65 C64 Y3 84.6(6) . . ?
C63 C64 Y2 57.4(5) . . ?
C43 C64 Y2 82.4(5) . . ?
C65 C64 Y2 106.6(5) . . ?
Y3 C64 Y2 23.6(2) . . ?
C64 C65 C66 122.1(10) . . ?
C64 C65 C80 121.0(11) . . ?
C66 C65 C80 106.4(7) . . ?
C64 C65 Y3 59.6(5) . . ?
C66 C65 Y3 95.3(5) . . ?
C80 C65 Y3 86.4(5) . . ?
C65 C66 C67 108.9(7) . . ?
C65 C66 C45 121.1(9) . . ?
C67 C66 C45 120.9(9) . . ?
C65 C66 Y3 55.3(4) . . ?
C67 C66 Y3 100.5(5) . . ?
C45 C66 Y3 85.0(5) . . ?
C68 C67 C66 122.6(8) . . ?
C68 C67 C79 118.6(8) . . ?
C66 C67 C79 109.9(8) . . ?
C67 C68 C69 120.9(8) . . ?
C67 C68 C47 119.1(8) . . ?
C69 C68 C47 108.2(7) . . ?
C68 C69 C49 106.7(8) . . ?
C68 C69 C70 123.5(7) . . ?
C49 C69 C70 119.5(8) . . ?
C71 C70 C78 119.1(8) . . ?
C71 C70 C69 120.3(7) . . ?
C78 C70 C69 114.7(8) . . ?
C70 C71 C72 122.1(7) . . ?
C70 C71 C51 117.7(9) . . ?
C72 C71 C51 115.5(8) . . ?
C54 C72 C71 120.5(9) . . ?
C54 C72 C73 116.3(10) . . ?
C71 C72 C73 117.6(7) . . ?
C77 C73 C74 109.7(8) . . ?
C77 C73 C72 120.5(9) . . ?
C74 C73 C72 121.8(8) . . ?
C77 C73 Y4 89.5(6) . . ?
C74 C73 Y4 52.8(5) . . ?
C72 C73 Y4 98.7(5) . . ?
C75 C74 C56 121.2(10) . . ?
C75 C74 C73 108.2(8) . . ?
C56 C74 C73 120.1(10) . . ?
C75 C74 Y4 70.4(6) . . ?
C56 C74 Y4 71.1(6) . . ?
C73 C74 Y4 98.5(6) . . ?
C59 C75 C74 122.7(10) . . ?
C59 C75 C76 121.5(10) . . ?
C74 C75 C76 107.8(8) . . ?
C59 C75 Y4 71.2(7) . . ?
C74 C75 Y4 75.1(6) . . ?
C76 C75 Y4 97.9(6) . . ?
C59 C75 Y1 57.4(4) . . ?
C74 C75 Y1 100.6(5) . . ?
C76 C75 Y1 87.8(4) . . ?
Y4 C75 Y1 25.7(4) . . ?
C81 C76 C77 126.9(9) . . ?
C81 C76 C75 120.3(9) . . ?
C77 C76 C75 103.6(8) . . ?
C81 C76 Y4 96.8(6) . . ?
C77 C76 Y4 88.6(6) . . ?
C75 C76 Y4 50.6(4) . . ?
C73 C77 C76 110.7(8) . . ?
C73 C77 C78 121.3(7) . . ?
C76 C77 C78 119.2(7) . . ?
C79 C78 C77 114.4(6) . . ?
C79 C78 C70 119.6(7) . . ?
C77 C78 C70 119.3(7) . . ?
C78 C79 C80 121.3(7) . . ?
C78 C79 C67 122.0(7) . . ?
C80 C79 C67 107.0(7) . . ?
C81 C80 C79 122.8(9) . . ?
C81 C80 C65 118.8(9) . . ?
C79 C80 C65 107.7(8) . . ?
C81 C80 Y3 76.6(5) . . ?
C79 C80 Y3 102.1(4) . . ?
C65 C80 Y3 60.1(4) . . ?
C76 C81 C80 114.6(10) . . ?
C76 C81 C82 118.1(10) . . ?
C80 C81 C82 120.4(9) . . ?
C76 C81 Y3 108.1(5) . . ?
C80 C81 Y3 74.5(5) . . ?
C82 C81 Y3 64.8(4) . . ?
C60 C82 C63 113.7(9) . . ?
C60 C82 C81 122.9(9) . . ?
C63 C82 C81 115.8(9) . . ?
C60 C82 Y3 100.3(5) . . ?
C63 C82 Y3 58.6(4) . . ?
C81 C82 Y3 82.9(5) . . ?
C60 C82 Y1 60.3(5) . . ?
C63 C82 Y1 88.9(5) . . ?
C81 C82 Y1 94.0(4) . . ?
Y3 C82 Y1 42.22(15) . . ?
C60 C82 Y2 71.4(5) . . ?
C63 C82 Y2 66.2(5) . . ?
C81 C82 Y2 104.9(4) . . ?
Y3 C82 Y2 29.93(15) . . ?
Y1 C82 Y2 22.84(10) . . ?
C85 C83 C84 110.2(5) . . ?
C85 C83 C1 110.1(4) . . ?
C84 C83 C1 114.2(4) . . ?
C85 C83 Br 108.4(4) . . ?
C84 C83 Br 104.6(4) . . ?
C1 C83 Br 109.1(4) . . ?
O1 C84 O2 125.6(5) . . ?
O1 C84 C83 125.0(5) . . ?
O2 C84 C83 109.4(4) . . ?
O4 C85 O3 125.6(6) . . ?
O4 C85 C83 126.0(6) . . ?
O3 C85 C83 108.3(5) . . ?
O2 C86 C87 111.1(5) . . ?
O2 C86 H86A 109.4 . . ?
C87 C86 H86A 109.4 . . ?
O2 C86 H86B 109.4 . . ?
C87 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O3 C88 C89 107.2(6) . . ?
O3 C88 H88A 110.3 . . ?
C89 C88 H88A 110.3 . . ?
O3 C88 H88B 110.3 . . ?
C89 C88 H88B 110.3 . . ?
H88A C88 H88B 108.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
S2 C90 S1 179.9(6) . . ?
S4 C91 S3 179.0(6) . . ?
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
Y1 Y2 1.071(4) . ?
Y1 Y4 1.241(18) . ?
Y1 Y3 1.839(5) . ?
Y1 C60 2.240(9) . ?
Y1 C61 2.325(9) . ?
Y1 C59 2.375(8) . ?
Y1 C58 2.494(12) . ?
Y1 C38 2.513(8) . ?
Y1 C37 2.525(10) . ?
Y1 C82 2.577(7) . ?
Y1 C62 2.791(8) . ?
Y1 C75 2.812(9) . ?
Y2 Y3 1.382(6) . ?
Y2 C62 2.195(8) . ?
Y2 Y4 2.246(18) . ?
Y2 C61 2.295(8) . ?
Y2 C41 2.323(8) . ?
Y2 C38 2.492(8) . ?
Y2 C40 2.515(8) . ?
Y2 C63 2.540(10) . ?
Y2 C39 2.543(8) . ?
Y2 C60 2.660(10) . ?
Y2 C82 2.756(7) . ?
Y3 C64 2.066(9) . ?
Y3 C63 2.162(9) . ?
Y3 C65 2.386(9) . ?
Y3 C43 2.390(8) . ?
Y3 C82 2.528(8) . ?
Y3 C62 2.615(9) . ?
Y3 Y4 2.740(15) . ?
Y3 C80 2.747(9) . ?
Y3 C81 2.773(9) . ?
Y3 C42 2.784(9) . ?
Y4 C58 2.189(18) . ?
Y4 C57 2.194(16) . ?
Y4 C59 2.261(14) . ?
Y4 C75 2.300(19) . ?
Y4 C56 2.327(18) . ?
Y4 C74 2.36(2) . ?
Y4 C37 2.67(2) . ?
Y4 C35 2.72(2) . ?
Y4 C60 2.853(18) . ?
O1 C84 1.185(7) . ?
O2 C84 1.333(7) . ?
O2 C86 1.470(7) . ?
O3 C85 1.318(8) . ?
O3 C88 1.457(8) . ?
O4 C85 1.198(7) . ?
S1 C90 1.542(8) . ?
S2 C90 1.541(8) . ?
S3 C91 1.541(8) . ?
S4 C91 1.541(8) . ?
Br C83 1.956(5) . ?
C1 C9 1.522(8) . ?
C1 C2 1.540(9) . ?
C1 C5 1.546(7) . ?
C1 C83 1.581(7) . ?
C2 C12 1.300(11) . ?
C2 C3 1.520(12) . ?
C3 C15 1.434(11) . ?
C3 C4 1.468(11) . ?
C4 C5 1.396(9) . ?
C4 C18 1.409(10) . ?
C5 C6 1.411(9) . ?
C6 C7 1.389(10) . ?
C6 C20 1.490(10) . ?
C7 C8 1.375(12) . ?
C7 C23 1.455(11) . ?
C8 C9 1.311(11) . ?
C8 C25 1.499(11) . ?
C9 C10 1.581(11) . ?
C10 C11 1.353(11) . ?
C10 C27 1.460(10) . ?
C11 C12 1.399(12) . ?
C11 C30 1.448(11) . ?
C12 C13 1.502(12) . ?
C13 C14 1.371(15) . ?
C13 C31 1.381(14) . ?
C14 C15 1.426(14) . ?
C14 C34 1.570(14) . ?
C15 C16 1.460(15) . ?
C16 C17 1.430(15) . ?
C16 C36 1.492(14) . ?
C17 C18 1.437(12) . ?
C17 C39 1.499(14) . ?
C18 C19 1.372(13) . ?
C19 C20 1.411(13) . ?
C19 C40 1.501(12) . ?
C20 C21 1.398(11) . ?
C21 C22 1.402(13) . ?
C21 C42 1.422(12) . ?
C22 C23 1.368(13) . ?
C22 C44 1.431(11) . ?
C23 C24 1.433(13) . ?
C24 C25 1.370(14) . ?
C24 C46 1.455(12) . ?
C25 C26 1.381(13) . ?
C26 C27 1.449(13) . ?
C26 C48 1.489(12) . ?
C27 C28 1.395(13) . ?
C28 C29 1.434(15) . ?
C28 C50 1.490(11) . ?
C29 C30 1.361(14) . ?
C29 C52 1.426(11) . ?
C30 C31 1.422(15) . ?
C31 C32 1.385(14) . ?
C32 C33 1.388(15) . ?
C32 C53 1.391(14) . ?
C33 C34 1.373(15) . ?
C33 C55 1.467(12) . ?
C34 C35 1.391(17) . ?
C35 C36 1.446(18) . ?
C35 C57 1.544(16) . ?
C36 C37 1.333(17) . ?
C37 C38 1.443(16) . ?
C37 C58 1.453(14) . ?
C38 C39 1.346(12) . ?
C38 C61 1.525(16) . ?
C39 C40 1.419(15) . ?
C40 C41 1.300(14) . ?
C41 C62 1.432(11) . ?
C41 C42 1.536(15) . ?
C42 C43 1.476(13) . ?
C43 C64 1.389(12) . ?
C43 C44 1.479(14) . ?
C44 C45 1.406(14) . ?
C45 C46 1.423(15) . ?
C45 C66 1.448(12) . ?
C46 C47 1.419(14) . ?
C47 C48 1.362(14) . ?
C47 C68 1.475(11) . ?
C48 C49 1.429(13) . ?
C49 C50 1.356(14) . ?
C49 C69 1.445(11) . ?
C50 C51 1.404(14) . ?
C51 C52 1.399(13) . ?
C51 C71 1.456(11) . ?
C52 C53 1.350(15) . ?
C53 C54 1.430(15) . ?
C54 C72 1.391(13) . ?
C54 C55 1.472(16) . ?
C55 C56 1.387(16) . ?
C56 C57 1.391(16) . ?
C56 C74 1.420(13) . ?
C57 C58 1.418(17) . ?
C58 C59 1.428(17) . ?
C59 C75 1.352(15) . ?
C59 C60 1.496(16) . ?
C60 C82 1.377(15) . ?
C60 C61 1.377(15) . ?
C61 C62 1.549(16) . ?
C62 C63 1.493(16) . ?
C63 C64 1.378(16) . ?
C63 C82 1.423(14) . ?
C64 C65 1.403(15) . ?
C65 C66 1.425(15) . ?
C65 C80 1.520(14) . ?
C66 C67 1.427(13) . ?
C67 C68 1.349(12) . ?
C67 C79 1.453(11) . ?
C68 C69 1.393(13) . ?
C69 C70 1.458(12) . ?
C70 C71 1.409(13) . ?
C70 C78 1.455(10) . ?
C71 C72 1.447(14) . ?
C72 C73 1.461(13) . ?
C73 C77 1.397(11) . ?
C73 C74 1.423(14) . ?
C74 C75 1.383(14) . ?
C75 C76 1.552(14) . ?
C76 C81 1.316(13) . ?
C76 C77 1.405(11) . ?
C77 C78 1.434(11) . ?
C78 C79 1.404(11) . ?
C79 C80 1.430(11) . ?
C80 C81 1.375(14) . ?
C81 C82 1.496(13) . ?
C83 C85 1.530(8) . ?
C83 C84 1.537(8) . ?
C86 C87 1.491(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.475(12) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
