#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:10:52 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571487.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_1571487
loop_
_publ_author_name
'Adachi, Yohei'
'Kurihara, Maho'
'Yamada, Kohei'
'Arai, Fuka'
'Hattori, Yuto'
'Yamana, Keita'
'Kawasaki, Riku'
'Ohshita, Joji'
_publ_section_title
;
 Insights into mechanistic interpretation of crystalline-state reddish
 phosphorescence of non-planar π-conjugated organoboron compounds.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              8127
_journal_page_last               8136
_journal_paper_doi               10.1039/d4sc01184h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C38 H50 B O2 S2'
_chemical_formula_weight         613.71
_chemical_name_common            aOHex_blue
_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_update_record
;
2024-01-10 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.657(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.971(6)
_cell_length_b                   25.993(8)
_cell_length_c                   15.818(5)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      19.4619
_cell_measurement_theta_min      2.4543
_cell_volume                     6914(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_unetI/netI     0.1872
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34230
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         1.44
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         12790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1800
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0475P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                5905
_reflns_number_total             12790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01184h3.cif
_cod_data_source_block           aOHex_blue_2
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571483--1571487.cif.
;
_cod_original_cell_volume        6914.(4)
_cod_database_code               1571487
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 -0.0927(3) 0.33471(19) 0.7026(3) 0.0208(12) Uani d . . . 1 . .
B B2 0.4165(3) 0.33972(19) 0.7327(3) 0.0199(12) Uani d . . . 1 . .
C C1 -0.2447(3) 0.42247(16) 0.5218(3) 0.0242(11) Uani d . . . 1 . .
H H1 -0.293348 0.434609 0.479128 0.029 Uiso calc U . R 1 . .
C C2 -0.1734(3) 0.44285(17) 0.5329(3) 0.0225(11) Uani d . . . 1 . .
H H2 -0.166536 0.470869 0.497781 0.027 Uiso calc U . R 1 . .
C C3 -0.1087(3) 0.41899(16) 0.6018(3) 0.0180(10) Uani d . . . 1 . .
C C4 -0.1356(3) 0.37788(17) 0.6401(3) 0.0208(11) Uani d . . . 1 . .
C C5 -0.0263(3) 0.43900(16) 0.6308(3) 0.0185(11) Uani d . . . 1 . .
C C6 -0.0210(3) 0.49112(17) 0.6070(3) 0.0222(11) Uani d . . . 1 . .
H H6 -0.068969 0.509006 0.575691 0.027 Uiso calc U . R 1 . .
C C7 0.0491(3) 0.51701(17) 0.6265(3) 0.0216(11) Uani d . . . 1 . .
C C8 0.1197(3) 0.49118(17) 0.6729(3) 0.0247(11) Uani d . . . 1 . .
C C9 0.1162(3) 0.44084(17) 0.6977(3) 0.0217(11) Uani d . . . 1 . .
H H9 0.164644 0.423843 0.730276 0.026 Uiso calc U . R 1 . .
C C10 0.0443(3) 0.41289(17) 0.6774(3) 0.0209(11) Uani d . . . 1 . .
C C11 -0.0038(3) 0.32819(15) 0.7227(3) 0.0184(10) Uani d . . . 1 . .
C C12 0.0538(3) 0.35918(16) 0.7086(3) 0.0198(11) Uani d . . . 1 . .
C C13 0.1283(3) 0.33317(17) 0.7320(3) 0.0253(11) Uani d . . . 1 . .
H H13 0.174596 0.348462 0.727189 0.03 Uiso calc U . R 1 . .
C C14 0.1264(3) 0.28478(18) 0.7617(3) 0.0292(12) Uani d . . . 1 . .
H H14 0.170707 0.262136 0.779129 0.035 Uiso calc U . R 1 . .
C C15 -0.1365(3) 0.29194(16) 0.7379(3) 0.0206(11) Uani d . . . 1 . .
C C16 -0.1666(3) 0.24723(18) 0.6884(3) 0.0227(11) Uani d . . . 1 . .
C C17 -0.1939(3) 0.20713(17) 0.7271(3) 0.0228(11) Uani d . . . 1 . .
H H17 -0.21324 0.176843 0.692737 0.027 Uiso calc U . R 1 . .
C C18 -0.1940(3) 0.20995(17) 0.8149(3) 0.0227(11) Uani d . . . 1 . .
C C19 -0.1660(3) 0.25481(17) 0.8623(3) 0.0226(11) Uani d . . . 1 . .
H H19 -0.165746 0.257671 0.922267 0.027 Uiso calc U . R 1 . .
C C20 -0.1384(3) 0.29562(17) 0.8258(3) 0.0223(11) Uani d . . . 1 . .
C C21 -0.1694(3) 0.24211(17) 0.5923(3) 0.0286(12) Uani d . . . 1 . .
H H21A -0.179739 0.206176 0.573033 0.043 Uiso calc U . R 1 . .
H H21B -0.118337 0.252905 0.588789 0.043 Uiso calc U . R 1 . .
H H21C -0.211953 0.263937 0.5528 0.043 Uiso calc U . R 1 . .
C C22 -0.2225(3) 0.16565(17) 0.8560(3) 0.0320(13) Uani d . . . 1 . .
H H22A -0.206582 0.170924 0.921336 0.048 Uiso calc U . R 1 . .
H H22B -0.198912 0.133661 0.844285 0.048 Uiso calc U . R 1 . .
H H22C -0.280552 0.163414 0.82924 0.048 Uiso calc U . R 1 . .
C C23 -0.1094(3) 0.34352(17) 0.8804(3) 0.0329(13) Uani d . . . 1 . .
H H23A -0.119093 0.340896 0.93743 0.049 Uiso calc U . R 1 . .
H H23B -0.137874 0.373389 0.846317 0.049 Uiso calc U . R 1 . .
H H23C -0.052268 0.347571 0.893018 0.049 Uiso calc U . R 1 . .
C C24 -0.0153(3) 0.59489(16) 0.5624(3) 0.0218(11) Uani d . . . 1 . .
H H24A -0.048519 0.594046 0.600758 0.026 Uiso calc U . R 1 . .
H H24B -0.045796 0.578963 0.503494 0.026 Uiso calc U . R 1 . .
C C25 0.0051(3) 0.64966(16) 0.5485(3) 0.0244(11) Uani d . . . 1 . .
H H25A 0.03292 0.650729 0.504591 0.029 Uiso calc U . R 1 . .
H H25B 0.040956 0.664176 0.606424 0.029 Uiso calc U . R 1 . .
C C26 -0.0711(3) 0.68154(16) 0.5133(3) 0.0247(11) Uani d . . . 1 . .
H H26A -0.106133 0.666332 0.45562 0.03 Uiso calc U . R 1 . .
H H26B -0.099011 0.678859 0.557008 0.03 Uiso calc U . R 1 . .
C C27 -0.0593(3) 0.73741(16) 0.4979(3) 0.0296(12) Uani d . . . 1 . .
H H27A -0.035493 0.740574 0.450429 0.036 Uiso calc U . R 1 . .
H H27B -0.021589 0.752456 0.554159 0.036 Uiso calc U . R 1 . .
C C28 -0.1365(3) 0.76761(18) 0.4694(3) 0.0376(13) Uani d . . . 1 . .
H H28A -0.168279 0.758913 0.405958 0.045 Uiso calc U . R 1 . .
H H28B -0.167348 0.756833 0.507336 0.045 Uiso calc U . R 1 . .
C C29 -0.1248(4) 0.8251(2) 0.4772(4) 0.0630(19) Uani d . . . 1 . .
H H29A -0.097158 0.834401 0.540599 0.095 Uiso calc U . R 1 . .
H H29B -0.176729 0.842231 0.45472 0.095 Uiso calc U . R 1 . .
H H29C -0.093025 0.836051 0.441214 0.095 Uiso calc U . R 1 . .
C C30 0.2619(3) 0.49584(17) 0.7451(3) 0.0248(11) Uani d . . . 1 . .
H H30A 0.271515 0.465439 0.712619 0.03 Uiso calc U . R 1 . .
H H30B 0.261035 0.484509 0.804459 0.03 Uiso calc U . R 1 . .
C C31 0.3262(3) 0.53558(17) 0.7575(3) 0.0252(11) Uani d . . . 1 . .
H H31A 0.315344 0.565629 0.789789 0.03 Uiso calc U . R 1 . .
H H31B 0.324479 0.547461 0.697323 0.03 Uiso calc U . R 1 . .
C C32 0.4086(3) 0.51542(17) 0.8096(3) 0.0242(11) Uani d . . . 1 . .
H H32A 0.418122 0.483893 0.779806 0.029 Uiso calc U . R 1 . .
H H32B 0.411683 0.50599 0.871408 0.029 Uiso calc U . R 1 . .
C C33 0.4734(3) 0.55460(17) 0.8158(3) 0.0298(12) Uani d . . . 1 . .
H H33A 0.468124 0.565101 0.753754 0.036 Uiso calc U . R 1 . .
H H33B 0.464346 0.585536 0.84737 0.036 Uiso calc U . R 1 . .
C C34 0.5567(3) 0.53611(19) 0.8636(3) 0.0386(14) Uani d . . . 1 . .
H H34A 0.564736 0.503469 0.835763 0.046 Uiso calc U . R 1 . .
H H34B 0.564129 0.528995 0.927574 0.046 Uiso calc U . R 1 . .
C C35 0.6194(3) 0.5753(2) 0.8599(4) 0.0574(17) Uani d . . . 1 . .
H H35A 0.616995 0.579076 0.797296 0.086 Uiso calc U . R 1 . .
H H35B 0.67241 0.563274 0.897552 0.086 Uiso calc U . R 1 . .
H H35C 0.608818 0.608649 0.882331 0.086 Uiso calc U . R 1 . .
C C36 0.2604(3) 0.41744(16) 0.5364(3) 0.0209(11) Uani d . . . 1 . .
H H36 0.211225 0.427412 0.492148 0.025 Uiso calc U . R 1 . .
C C37 0.3309(3) 0.43847(16) 0.5443(3) 0.0217(11) Uani d . . . 1 . .
H H37 0.336638 0.464773 0.505339 0.026 Uiso calc U . R 1 . .
C C38 0.3967(3) 0.41747(15) 0.6171(3) 0.0154(10) Uani d . . . 1 . .
C C39 0.3715(2) 0.37861(15) 0.6614(3) 0.0162(10) Uani d . . . 1 . .
C C40 0.4779(3) 0.43821(16) 0.6412(3) 0.0185(11) Uani d . . . 1 . .
C C41 0.4814(3) 0.48901(16) 0.6110(3) 0.0198(11) Uani d . . . 1 . .
H H41 0.43295 0.506288 0.579371 0.024 Uiso calc U . R 1 . .
C C42 0.5515(3) 0.51443(16) 0.6252(3) 0.0191(10) Uani d . . . 1 . .
C C43 0.6228(3) 0.48907(16) 0.6699(3) 0.0182(10) Uani d . . . 1 . .
C C44 0.6217(3) 0.44054(16) 0.7022(3) 0.0181(10) Uani d . . . 1 . .
H H44 0.670781 0.424155 0.734333 0.022 Uiso calc U . R 1 . .
C C45 0.5498(3) 0.41360(16) 0.6895(3) 0.0180(10) Uani d . . . 1 . .
C C46 0.5056(3) 0.33457(16) 0.7574(3) 0.0196(11) Uani d . . . 1 . .
C C47 0.5610(3) 0.36222(16) 0.7313(3) 0.0194(11) Uani d . . . 1 . .
C C48 0.6363(3) 0.33645(16) 0.7601(3) 0.0236(11) Uani d . . . 1 . .
H H48 0.681105 0.349116 0.74796 0.028 Uiso calc U . R 1 . .
C C49 0.6376(3) 0.29253(17) 0.8059(3) 0.0284(12) Uani d . . . 1 . .
H H49 0.683035 0.271053 0.829497 0.034 Uiso calc U . R 1 . .
C C50 0.3723(3) 0.30095(16) 0.7747(3) 0.0196(10) Uani d . . . 1 . .
C C51 0.3516(2) 0.25137(17) 0.7381(3) 0.0192(10) Uani d . . . 1 . .
C C52 0.3218(3) 0.21565(17) 0.7832(3) 0.0253(11) Uani d . . . 1 . .
H H52 0.308865 0.182123 0.758458 0.03 Uiso calc U . R 1 . .
C C53 0.3105(3) 0.22736(18) 0.8632(3) 0.0245(11) Uani d . . . 1 . .
C C54 0.3294(3) 0.27661(19) 0.8974(3) 0.0274(12) Uani d . . . 1 . .
H H54 0.321824 0.285459 0.952049 0.033 Uiso calc U . R 1 . .
C C55 0.3589(3) 0.31320(17) 0.8544(3) 0.0240(11) Uani d . . . 1 . .
C C56 0.3631(3) 0.23607(17) 0.6523(3) 0.0292(12) Uani d . . . 1 . .
H H56A 0.416964 0.222411 0.666293 0.044 Uiso calc U . R 1 . .
H H56B 0.355782 0.266182 0.61293 0.044 Uiso calc U . R 1 . .
H H56C 0.324156 0.209581 0.621573 0.044 Uiso calc U . R 1 . .
C C57 0.2798(3) 0.18779(18) 0.9117(3) 0.0339(13) Uani d . . . 1 . .
H H57A 0.302049 0.19422 0.976857 0.051 Uiso calc U . R 1 . .
H H57B 0.295526 0.153424 0.898784 0.051 Uiso calc U . R 1 . .
H H57C 0.221626 0.189869 0.891004 0.051 Uiso calc U . R 1 . .
C C58 0.3803(3) 0.36627(18) 0.8951(3) 0.0371(14) Uani d . . . 1 . .
H H58A 0.363994 0.369528 0.947805 0.056 Uiso calc U . R 1 . .
H H58B 0.352881 0.392313 0.850105 0.056 Uiso calc U . R 1 . .
H H58C 0.437909 0.371324 0.91377 0.056 Uiso calc U . R 1 . .
C C59 0.4867(3) 0.59274(16) 0.5581(3) 0.0215(11) Uani d . . . 1 . .
H H59A 0.455774 0.594963 0.598865 0.026 Uiso calc U . R 1 . .
H H59B 0.453286 0.57589 0.501261 0.026 Uiso calc U . R 1 . .
C C60 0.5107(3) 0.64551(15) 0.5389(3) 0.0222(11) Uani d . . . 1 . .
H H60A 0.542493 0.642574 0.499187 0.027 Uiso calc U . R 1 . .
H H60B 0.544629 0.661636 0.596264 0.027 Uiso calc U . R 1 . .
C C61 0.4397(3) 0.67940(16) 0.4941(3) 0.0218(11) Uani d . . . 1 . .
H H61A 0.412639 0.686624 0.53758 0.026 Uiso calc U . R 1 . .
H H61B 0.401672 0.660742 0.442169 0.026 Uiso calc U . R 1 . .
C C62 0.4616(3) 0.73005(15) 0.4610(3) 0.0221(11) Uani d . . . 1 . .
H H62A 0.501705 0.747753 0.512483 0.027 Uiso calc U . R 1 . .
H H62B 0.486473 0.722697 0.415532 0.027 Uiso calc U . R 1 . .
C C63 0.3920(3) 0.76578(16) 0.4197(3) 0.0280(12) Uani d . . . 1 . .
H H63A 0.370609 0.776429 0.466725 0.034 Uiso calc U . R 1 . .
H H63B 0.349423 0.747171 0.372074 0.034 Uiso calc U . R 1 . .
C C64 0.4153(3) 0.81359(17) 0.3787(3) 0.0369(13) Uani d . . . 1 . .
H H64A 0.457553 0.83208 0.425558 0.055 Uiso calc U . R 1 . .
H H64B 0.368857 0.836086 0.353932 0.055 Uiso calc U . R 1 . .
H H64C 0.434332 0.803308 0.330278 0.055 Uiso calc U . R 1 . .
C C65 0.7652(3) 0.49328(17) 0.7327(3) 0.0253(11) Uani d . . . 1 . .
H H65A 0.770952 0.459331 0.707376 0.03 Uiso calc U . R 1 . .
H H65B 0.768047 0.488334 0.795877 0.03 Uiso calc U . R 1 . .
C C66 0.8301(3) 0.52911(17) 0.7299(3) 0.0338(13) Uani d . . . 1 . .
H H66A 0.882231 0.512621 0.761506 0.041 Uiso calc U . R 1 . .
H H66B 0.825134 0.534276 0.666086 0.041 Uiso calc U . R 1 . .
C C67 0.8288(3) 0.57986(19) 0.7714(3) 0.0402(14) Uani d . . . 1 . .
H H67A 0.834728 0.574819 0.835497 0.048 Uiso calc U . R 1 . .
H H67B 0.776553 0.596244 0.740357 0.048 Uiso calc U . R 1 . .
C C68 0.8953(3) 0.61650(19) 0.7667(3) 0.0421(15) Uani d . . . 1 . .
H H68A 0.889492 0.621576 0.702657 0.051 Uiso calc U . R 1 . .
H H68B 0.888787 0.650414 0.79172 0.051 Uiso calc U . R 1 . .
C C69 0.9785(3) 0.5962(2) 0.8185(4) 0.0469(15) Uani d . . . 1 . .
H H69A 0.981854 0.586428 0.880189 0.056 Uiso calc U . R 1 . .
H H69B 0.987821 0.564881 0.788053 0.056 Uiso calc U . R 1 . .
C C70 1.0424(3) 0.6348(2) 0.8249(4) 0.0634(19) Uani d . . . 1 . .
H H70A 1.036403 0.647085 0.764265 0.095 Uiso calc U . R 1 . .
H H70B 1.094688 0.618593 0.852468 0.095 Uiso calc U . R 1 . .
H H70C 1.037974 0.663915 0.862202 0.095 Uiso calc U . R 1 . .
C C71 0.0453(4) 0.4566(2) 0.9117(4) 0.080(2) Uani d . . . 1 . .
H H71A 0.045254 0.432568 0.959352 0.119 Uiso calc U . R 1 . .
H H71B 0.022517 0.439771 0.852711 0.119 Uiso calc U . R 1 . .
H H71C 0.013478 0.486959 0.913359 0.119 Uiso calc U . R 1 . .
C C72 0.1268(6) 0.4724(3) 0.9260(7) 0.142(4) Uani d . . . 1 . .
H H72A 0.16079 0.444468 0.962121 0.171 Uiso calc U . R 1 . .
H H72B 0.131804 0.470662 0.865715 0.171 Uiso calc U . R 1 . .
C C73 0.1635(4) 0.5164(3) 0.9632(5) 0.099(3) Uani d . . . 1 . .
H H73A 0.158095 0.517766 1.023371 0.119 Uiso calc U . R 1 . .
H H73B 0.128681 0.544025 0.927229 0.119 Uiso calc U . R 1 . .
C C74 0.2419(5) 0.5339(2) 0.9785(5) 0.079(2) Uani d . . . 1 . .
H H74A 0.276376 0.507174 1.017699 0.094 Uiso calc U . R 1 . .
H H74B 0.248205 0.53009 0.919099 0.094 Uiso calc U . R 1 . .
C C75 0.2793(5) 0.5792(3) 1.0119(8) 0.162(5) Uani d . . . 1 . .
H H75A 0.274798 0.582364 1.072307 0.194 Uiso calc U . R 1 . .
H H75B 0.243866 0.606 0.974166 0.194 Uiso calc U . R 1 . .
C C76 0.3580(4) 0.5972(2) 1.0248(4) 0.069(2) Uani d . . . 1 . .
H H76A 0.379627 0.577753 0.98568 0.104 Uiso calc U . R 1 . .
H H76B 0.392078 0.592345 1.088066 0.104 Uiso calc U . R 1 . .
H H76C 0.355914 0.633833 1.009462 0.104 Uiso calc U . R 1 . .
O O005 0.55833(17) 0.56373(11) 0.60021(18) 0.0228(8) Uani d . . . 1 . .
O O006 0.69092(18) 0.51618(11) 0.68026(19) 0.0259(8) Uani d . . . 1 . .
O O007 0.05689(18) 0.56688(11) 0.6052(2) 0.0272(8) Uani d . . . 1 . .
O O008 0.18810(18) 0.51967(11) 0.6936(2) 0.0281(8) Uani d . . . 1 . .
S S1 -0.23794(7) 0.37238(4) 0.59305(8) 0.0244(3) Uani d . . . 1 . .
S S2 0.03577(7) 0.26896(5) 0.76441(8) 0.0282(3) Uani d . . . 1 . .
S S3 0.26969(7) 0.37081(4) 0.61515(7) 0.0207(3) Uani d . . . 1 . .
S S4 0.54872(7) 0.28010(4) 0.81670(8) 0.0270(3) Uani d . . . 1 . .
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'
B B 0.0013 0.0007 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 B1 C11 . . 118.3(4) ?
C4 B1 C15 . . 123.5(4) ?
C11 B1 C15 . . 117.8(4) ?
C46 B2 C39 . . 119.3(4) ?
C46 B2 C50 . . 118.8(4) ?
C39 B2 C50 . . 121.7(4) ?
C2 C1 S1 . . 112.0(4) ?
C2 C1 H1 . . 124.0 ?
S1 C1 H1 . . 124.0 ?
C1 C2 C3 . . 114.4(4) ?
C1 C2 H2 . . 122.8 ?
C3 C2 H2 . . 122.8 ?
C4 C3 C2 . . 110.5(4) ?
C4 C3 C5 . . 126.6(4) ?
C2 C3 C5 . . 122.7(4) ?
C3 C4 B1 . . 132.5(4) ?
C3 C4 S1 . . 110.8(3) ?
B1 C4 S1 . . 116.0(3) ?
C10 C5 C6 . . 118.1(4) ?
C10 C5 C3 . . 127.9(4) ?
C6 C5 C3 . . 114.0(4) ?
C7 C6 C5 . . 123.7(4) ?
C7 C6 H6 . . 118.2 ?
C5 C6 H6 . . 118.2 ?
O007 C7 C6 . . 125.6(4) ?
O007 C7 C8 . . 115.8(4) ?
C6 C7 C8 . . 118.6(4) ?
O008 C8 C9 . . 124.9(4) ?
O008 C8 C7 . . 116.0(4) ?
C9 C8 C7 . . 119.0(4) ?
C8 C9 C10 . . 123.6(4) ?
C8 C9 H9 . . 118.2 ?
C10 C9 H9 . . 118.2 ?
C5 C10 C9 . . 117.1(4) ?
C5 C10 C12 . . 127.9(4) ?
C9 C10 C12 . . 114.9(4) ?
C12 C11 B1 . . 133.4(4) ?
C12 C11 S2 . . 110.4(3) ?
B1 C11 S2 . . 116.0(3) ?
C11 C12 C13 . . 111.5(4) ?
C11 C12 C10 . . 126.8(4) ?
C13 C12 C10 . . 121.6(4) ?
C14 C13 C12 . . 113.3(4) ?
C14 C13 H13 . . 123.3 ?
C12 C13 H13 . . 123.3 ?
C13 C14 S2 . . 112.2(4) ?
C13 C14 H14 . . 123.9 ?
S2 C14 H14 . . 123.9 ?
C20 C15 C16 . . 118.1(4) ?
C20 C15 B1 . . 119.5(4) ?
C16 C15 B1 . . 122.0(4) ?
C17 C16 C15 . . 120.4(4) ?
C17 C16 C21 . . 119.2(4) ?
C15 C16 C21 . . 120.4(4) ?
C16 C17 C18 . . 121.8(4) ?
C16 C17 H17 . . 119.1 ?
C18 C17 H17 . . 119.1 ?
C19 C18 C17 . . 117.3(4) ?
C19 C18 C22 . . 121.8(4) ?
C17 C18 C22 . . 120.9(4) ?
C18 C19 C20 . . 122.5(4) ?
C18 C19 H19 . . 118.7 ?
C20 C19 H19 . . 118.7 ?
C19 C20 C15 . . 119.9(4) ?
C19 C20 C23 . . 120.1(4) ?
C15 C20 C23 . . 120.0(4) ?
C16 C21 H21A . . 109.5 ?
C16 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C16 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18 C22 H22A . . 109.5 ?
C18 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C18 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O007 C24 C25 . . 108.9(3) ?
O007 C24 H24A . . 109.9 ?
C25 C24 H24A . . 109.9 ?
O007 C24 H24B . . 109.9 ?
C25 C24 H24B . . 109.9 ?
H24A C24 H24B . . 108.3 ?
C24 C25 C26 . . 109.5(4) ?
C24 C25 H25A . . 109.8 ?
C26 C25 H25A . . 109.8 ?
C24 C25 H25B . . 109.8 ?
C26 C25 H25B . . 109.8 ?
H25A C25 H25B . . 108.2 ?
C27 C26 C25 . . 115.2(4) ?
C27 C26 H26A . . 108.5 ?
C25 C26 H26A . . 108.5 ?
C27 C26 H26B . . 108.5 ?
C25 C26 H26B . . 108.5 ?
H26A C26 H26B . . 107.5 ?
C26 C27 C28 . . 112.5(4) ?
C26 C27 H27A . . 109.1 ?
C28 C27 H27A . . 109.1 ?
C26 C27 H27B . . 109.1 ?
C28 C27 H27B . . 109.1 ?
H27A C27 H27B . . 107.8 ?
C29 C28 C27 . . 113.7(4) ?
C29 C28 H28A . . 108.8 ?
C27 C28 H28A . . 108.8 ?
C29 C28 H28B . . 108.8 ?
C27 C28 H28B . . 108.8 ?
H28A C28 H28B . . 107.7 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O008 C30 C31 . . 106.9(3) ?
O008 C30 H30A . . 110.3 ?
C31 C30 H30A . . 110.3 ?
O008 C30 H30B . . 110.3 ?
C31 C30 H30B . . 110.3 ?
H30A C30 H30B . . 108.6 ?
C30 C31 C32 . . 113.0(4) ?
C30 C31 H31A . . 109.0 ?
C32 C31 H31A . . 109.0 ?
C30 C31 H31B . . 109.0 ?
C32 C31 H31B . . 109.0 ?
H31A C31 H31B . . 107.8 ?
C31 C32 C33 . . 112.5(4) ?
C31 C32 H32A . . 109.1 ?
C33 C32 H32A . . 109.1 ?
C31 C32 H32B . . 109.1 ?
C33 C32 H32B . . 109.1 ?
H32A C32 H32B . . 107.8 ?
C34 C33 C32 . . 115.0(4) ?
C34 C33 H33A . . 108.5 ?
C32 C33 H33A . . 108.5 ?
C34 C33 H33B . . 108.5 ?
C32 C33 H33B . . 108.5 ?
H33A C33 H33B . . 107.5 ?
C33 C34 C35 . . 112.6(4) ?
C33 C34 H34A . . 109.1 ?
C35 C34 H34A . . 109.1 ?
C33 C34 H34B . . 109.1 ?
C35 C34 H34B . . 109.1 ?
H34A C34 H34B . . 107.8 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C37 C36 S3 . . 112.1(3) ?
C37 C36 H36 . . 124.0 ?
S3 C36 H36 . . 124.0 ?
C36 C37 C38 . . 113.7(4) ?
C36 C37 H37 . . 123.1 ?
C38 C37 H37 . . 123.1 ?
C39 C38 C37 . . 111.0(4) ?
C39 C38 C40 . . 127.1(4) ?
C37 C38 C40 . . 121.9(4) ?
C38 C39 B2 . . 132.4(4) ?
C38 C39 S3 . . 110.8(3) ?
B2 C39 S3 . . 116.4(3) ?
C45 C40 C41 . . 117.9(4) ?
C45 C40 C38 . . 127.8(4) ?
C41 C40 C38 . . 114.4(4) ?
C42 C41 C40 . . 122.9(4) ?
C42 C41 H41 . . 118.5 ?
C40 C41 H41 . . 118.5 ?
O005 C42 C41 . . 125.4(4) ?
O005 C42 C43 . . 115.6(4) ?
C41 C42 C43 . . 118.9(4) ?
C44 C43 O006 . . 124.1(4) ?
C44 C43 C42 . . 119.7(4) ?
O006 C43 C42 . . 116.2(4) ?
C43 C44 C45 . . 122.4(4) ?
C43 C44 H44 . . 118.8 ?
C45 C44 H44 . . 118.8 ?
C40 C45 C44 . . 118.0(4) ?
C40 C45 C47 . . 127.7(4) ?
C44 C45 C47 . . 114.2(4) ?
C47 C46 B2 . . 132.4(4) ?
C47 C46 S4 . . 110.6(3) ?
B2 C46 S4 . . 116.4(3) ?
C46 C47 C48 . . 110.8(4) ?
C46 C47 C45 . . 126.7(4) ?
C48 C47 C45 . . 122.1(4) ?
C49 C48 C47 . . 113.7(4) ?
C49 C48 H48 . . 123.1 ?
C47 C48 H48 . . 123.1 ?
C48 C49 S4 . . 112.1(3) ?
C48 C49 H49 . . 123.9 ?
S4 C49 H49 . . 123.9 ?
C55 C50 C51 . . 118.3(4) ?
C55 C50 B2 . . 120.5(4) ?
C51 C50 B2 . . 121.0(4) ?
C52 C51 C50 . . 119.6(4) ?
C52 C51 C56 . . 119.3(4) ?
C50 C51 C56 . . 121.0(4) ?
C53 C52 C51 . . 122.0(4) ?
C53 C52 H52 . . 119.0 ?
C51 C52 H52 . . 119.0 ?
C54 C53 C52 . . 117.7(4) ?
C54 C53 C57 . . 121.2(4) ?
C52 C53 C57 . . 121.0(4) ?
C55 C54 C53 . . 122.0(4) ?
C55 C54 H54 . . 119.0 ?
C53 C54 H54 . . 119.0 ?
C54 C55 C50 . . 120.3(4) ?
C54 C55 C58 . . 120.2(4) ?
C50 C55 C58 . . 119.4(4) ?
C51 C56 H56A . . 109.5 ?
C51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C51 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C53 C57 H57A . . 109.5 ?
C53 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C53 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
O005 C59 C60 . . 107.4(3) ?
O005 C59 H59A . . 110.2 ?
C60 C59 H59A . . 110.2 ?
O005 C59 H59B . . 110.2 ?
C60 C59 H59B . . 110.2 ?
H59A C59 H59B . . 108.5 ?
C59 C60 C61 . . 111.9(4) ?
C59 C60 H60A . . 109.2 ?
C61 C60 H60A . . 109.2 ?
C59 C60 H60B . . 109.2 ?
C61 C60 H60B . . 109.2 ?
H60A C60 H60B . . 107.9 ?
C60 C61 C62 . . 112.9(4) ?
C60 C61 H61A . . 109.0 ?
C62 C61 H61A . . 109.0 ?
C60 C61 H61B . . 109.0 ?
C62 C61 H61B . . 109.0 ?
H61A C61 H61B . . 107.8 ?
C63 C62 C61 . . 114.0(4) ?
C63 C62 H62A . . 108.8 ?
C61 C62 H62A . . 108.8 ?
C63 C62 H62B . . 108.8 ?
C61 C62 H62B . . 108.8 ?
H62A C62 H62B . . 107.7 ?
C62 C63 C64 . . 112.1(4) ?
C62 C63 H63A . . 109.2 ?
C64 C63 H63A . . 109.2 ?
C62 C63 H63B . . 109.2 ?
C64 C63 H63B . . 109.2 ?
H63A C63 H63B . . 107.9 ?
C63 C64 H64A . . 109.5 ?
C63 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C63 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
O006 C65 C66 . . 107.4(4) ?
O006 C65 H65A . . 110.2 ?
C66 C65 H65A . . 110.2 ?
O006 C65 H65B . . 110.2 ?
C66 C65 H65B . . 110.2 ?
H65A C65 H65B . . 108.5 ?
C67 C66 C65 . . 113.9(4) ?
C67 C66 H66A . . 108.8 ?
C65 C66 H66A . . 108.8 ?
C67 C66 H66B . . 108.8 ?
C65 C66 H66B . . 108.8 ?
H66A C66 H66B . . 107.7 ?
C66 C67 C68 . . 113.2(4) ?
C66 C67 H67A . . 108.9 ?
C68 C67 H67A . . 108.9 ?
C66 C67 H67B . . 108.9 ?
C68 C67 H67B . . 108.9 ?
H67A C67 H67B . . 107.8 ?
C69 C68 C67 . . 112.9(4) ?
C69 C68 H68A . . 109.0 ?
C67 C68 H68A . . 109.0 ?
C69 C68 H68B . . 109.0 ?
C67 C68 H68B . . 109.0 ?
H68A C68 H68B . . 107.8 ?
C70 C69 C68 . . 112.8(4) ?
C70 C69 H69A . . 109.0 ?
C68 C69 H69A . . 109.0 ?
C70 C69 H69B . . 109.0 ?
C68 C69 H69B . . 109.0 ?
H69A C69 H69B . . 107.8 ?
C69 C70 H70A . . 109.5 ?
C69 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C69 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C72 C71 H71A . . 109.5 ?
C72 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C72 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C73 C72 C71 . . 128.0(8) ?
C73 C72 H72A . . 105.3 ?
C71 C72 H72A . . 105.3 ?
C73 C72 H72B . . 105.3 ?
C71 C72 H72B . . 105.3 ?
H72A C72 H72B . . 106.0 ?
C72 C73 C74 . . 130.5(8) ?
C72 C73 H73A . . 104.6 ?
C74 C73 H73A . . 104.6 ?
C72 C73 H73B . . 104.6 ?
C74 C73 H73B . . 104.6 ?
H73A C73 H73B . . 105.7 ?
C75 C74 C73 . . 131.8(8) ?
C75 C74 H74A . . 104.3 ?
C73 C74 H74A . . 104.3 ?
C75 C74 H74B . . 104.3 ?
C73 C74 H74B . . 104.3 ?
H74A C74 H74B . . 105.6 ?
C74 C75 C76 . . 131.5(8) ?
C74 C75 H75A . . 104.4 ?
C76 C75 H75A . . 104.4 ?
C74 C75 H75B . . 104.4 ?
C76 C75 H75B . . 104.4 ?
H75A C75 H75B . . 105.6 ?
C75 C76 H76A . . 109.5 ?
C75 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C75 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C42 O005 C59 . . 118.1(3) ?
C43 O006 C65 . . 117.8(3) ?
C7 O007 C24 . . 116.5(3) ?
C8 O008 C30 . . 118.4(3) ?
C1 S1 C4 . . 92.2(2) ?
C14 S2 C11 . . 92.5(2) ?
C36 S3 C39 . . 92.4(2) ?
C49 S4 C46 . . 92.7(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C4 . 1.514(6) ?
B1 C11 . 1.525(7) ?
B1 C15 . 1.575(6) ?
B2 C46 . 1.513(7) ?
B2 C39 . 1.518(6) ?
B2 C50 . 1.568(6) ?
C1 C2 . 1.341(6) ?
C1 S1 . 1.698(4) ?
C1 H1 . 0.95 ?
C2 C3 . 1.425(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.396(6) ?
C3 C5 . 1.480(6) ?
C4 S1 . 1.730(4) ?
C5 C10 . 1.398(6) ?
C5 C6 . 1.418(6) ?
C6 C7 . 1.364(6) ?
C6 H6 . 0.95 ?
C7 O007 . 1.359(5) ?
C7 C8 . 1.393(6) ?
C8 O008 . 1.373(5) ?
C8 C9 . 1.374(6) ?
C9 C10 . 1.417(6) ?
C9 H9 . 0.95 ?
C10 C12 . 1.471(6) ?
C11 C12 . 1.390(6) ?
C11 S2 . 1.726(4) ?
C12 C13 . 1.426(6) ?
C13 C14 . 1.347(6) ?
C13 H13 . 0.95 ?
C14 S2 . 1.694(5) ?
C14 H14 . 0.95 ?
C15 C20 . 1.406(6) ?
C15 C16 . 1.399(6) ?
C16 C17 . 1.384(6) ?
C16 C21 . 1.508(6) ?
C17 C18 . 1.391(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.382(6) ?
C18 C22 . 1.499(6) ?
C19 C20 . 1.380(6) ?
C19 H19 . 0.95 ?
C20 C23 . 1.500(6) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 O007 . 1.433(5) ?
C24 C25 . 1.505(5) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.527(6) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.500(6) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.517(6) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.508(6) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 O008 . 1.429(5) ?
C30 C31 . 1.511(6) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.512(6) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.523(6) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.499(6) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.536(6) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.344(6) ?
C36 S3 . 1.703(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.436(6) ?
C37 H37 . 0.95 ?
C38 C39 . 1.393(5) ?
C38 C40 . 1.474(6) ?
C39 S3 . 1.726(4) ?
C40 C45 . 1.402(6) ?
C40 C41 . 1.413(6) ?
C41 C42 . 1.369(6) ?
C41 H41 . 0.95 ?
C42 O005 . 1.359(5) ?
C42 C43 . 1.392(6) ?
C43 C44 . 1.364(5) ?
C43 O006 . 1.372(5) ?
C44 C45 . 1.420(6) ?
C44 H44 . 0.95 ?
C45 C47 . 1.472(6) ?
C46 C47 . 1.403(6) ?
C46 S4 . 1.724(4) ?
C47 C48 . 1.433(6) ?
C48 C49 . 1.348(6) ?
C48 H48 . 0.95 ?
C49 S4 . 1.696(5) ?
C49 H49 . 0.95 ?
C50 C55 . 1.402(6) ?
C50 C51 . 1.408(6) ?
C51 C52 . 1.388(6) ?
C51 C56 . 1.496(6) ?
C52 C53 . 1.385(6) ?
C52 H52 . 0.95 ?
C53 C54 . 1.384(6) ?
C53 C57 . 1.500(6) ?
C54 C55 . 1.379(6) ?
C54 H54 . 0.95 ?
C55 C58 . 1.514(6) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 O005 . 1.437(5) ?
C59 C60 . 1.501(5) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 C61 . 1.507(6) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 C62 . 1.519(5) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 C63 . 1.509(6) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 C64 . 1.527(6) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 H64A . 0.98 ?
C64 H64B . 0.98 ?
C64 H64C . 0.98 ?
C65 O006 . 1.429(5) ?
C65 C66 . 1.506(6) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 C67 . 1.478(6) ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
C67 C68 . 1.550(6) ?
C67 H67A . 0.99 ?
C67 H67B . 0.99 ?
C68 C69 . 1.523(7) ?
C68 H68A . 0.99 ?
C68 H68B . 0.99 ?
C69 C70 . 1.501(7) ?
C69 H69A . 0.99 ?
C69 H69B . 0.99 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 C72 . 1.460(9) ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 C73 . 1.346(8) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C73 C74 . 1.418(9) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 C75 . 1.367(8) ?
C74 H74A . 0.99 ?
C74 H74B . 0.99 ?
C75 C76 . 1.433(10) ?
C75 H75A . 0.99 ?
C75 H75B . 0.99 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
