#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/23/7122321.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_7122321
loop_
_publ_author_name
'Shimizu, Yuki'
'Shoji, Yoshiaki'
'Hashizume, Daisuke'
'Nagata, Yuuya'
'Fukushima, Takanori'
_publ_section_title
;
 Sensing the chirality of various organic solvents by helically arranged
 π-blades.
;
_journal_issue                   87
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12314
_journal_page_last               12317
_journal_paper_doi               10.1039/c8cc06277c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C99 H111'
_chemical_formula_weight         1300.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-10 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.958(3)
_cell_angle_beta                 92.578(3)
_cell_angle_gamma                111.662(2)
_cell_formula_units_Z            2
_cell_length_a                   12.352(2)
_cell_length_b                   14.495(3)
_cell_length_c                   24.020(5)
_cell_measurement_reflns_used    5545
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.48
_cell_volume                     3923.5(13)
_computing_cell_refinement       'APEX3 v2015.9 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service V4.2.9 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS Inc., 2004)'
_computing_publication_material
'Generate Report V2014.1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.818
_diffrn_reflns_theta_max         23.818
_diffrn_reflns_theta_min         1.538
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       plate
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0529
_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)+(0.0703P)²+1.8070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8031
_reflns_number_total             12042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc06277c2.cif
_cod_data_source_block           tBuPh_0703_a
_cod_depositor_comments
'Adding full bibliography for 7122321--7122322.cif.'
_cod_original_cell_volume        3923.7(13)
_cod_database_code               7122321
_shelx_shelxl_version_number     2016/6
_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   0.984
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.90752(19) 0.67713(17) 0.70947(9) 0.0191(5) Uani 1 1 d . .
C2 C 0.8318(2) 0.57659(17) 0.69175(9) 0.0208(5) Uani 1 1 d . .
H2 H 0.852111 0.534958 0.662949 0.025 Uiso 1 1 calc R U
C3 C 0.72726(19) 0.53558(17) 0.71520(9) 0.0183(5) Uani 1 1 d . .
C4 C 0.6969(2) 0.59752(17) 0.75609(9) 0.0206(5) Uani 1 1 d . .
H4 H 0.625364 0.570532 0.772054 0.025 Uiso 1 1 calc R U
C5 C 0.7698(2) 0.69922(17) 0.77428(9) 0.0186(5) Uani 1 1 d . .
C6 C 0.8741(2) 0.73762(18) 0.75073(9) 0.0211(5) Uani 1 1 d . .
H6 H 0.923949 0.806593 0.762901 0.025 Uiso 1 1 calc R U
C7 C 1.0253(2) 0.71649(17) 0.68834(10) 0.0221(5) Uani 1 1 d . .
C8 C 1.0359(2) 0.71541(17) 0.63161(10) 0.0223(5) Uani 1 1 d . .
C9 C 1.1505(2) 0.75298(17) 0.61161(10) 0.0225(6) Uani 1 1 d . .
C10 C 1.1630(2) 0.75321(18) 0.55333(10) 0.0267(6) Uani 1 1 d . .
H10 H 1.094102 0.728661 0.527279 0.032 Uiso 1 1 calc R U
C11 C 1.2699(2) 0.78713(18) 0.53252(11) 0.0292(6) Uani 1 1 d . .
C12 C 1.3695(2) 0.82831(18) 0.57305(11) 0.0301(6) Uani 1 1 d . .
H12 H 1.444845 0.855227 0.560550 0.036 Uiso 1 1 calc R U
C13 C 1.3611(2) 0.83073(18) 0.62954(11) 0.0287(6) Uani 1 1 d . .
H13 H 1.430718 0.859453 0.655272 0.034 Uiso 1 1 calc R U
C14 C 1.2519(2) 0.79176(17) 0.65097(10) 0.0234(6) Uani 1 1 d . .
C15 C 1.2418(2) 0.78936(17) 0.71022(10) 0.0244(6) Uani 1 1 d . .
C16 C 1.3400(2) 0.82191(19) 0.75130(11) 0.0310(6) Uani 1 1 d . .
H16 H 1.416384 0.846570 0.739589 0.037 Uiso 1 1 calc R U
C17 C 1.3287(2) 0.81903(19) 0.80695(11) 0.0325(6) Uani 1 1 d . .
H17 H 1.397272 0.842128 0.833140 0.039 Uiso 1 1 calc R U
C18 C 1.2184(2) 0.78286(19) 0.82699(10) 0.0295(6) Uani 1 1 d . .
C19 C 1.1216(2) 0.74844(18) 0.78715(10) 0.0263(6) Uani 1 1 d . .
H19 H 1.046127 0.721152 0.799462 0.032 Uiso 1 1 calc R U
C20 C 1.1292(2) 0.75171(17) 0.72915(10) 0.0221(5) Uani 1 1 d . .
C21 C 0.9297(2) 0.67843(18) 0.58923(9) 0.0240(6) Uani 1 1 d . .
C22 C 0.8570(2) 0.73207(19) 0.58867(10) 0.0274(6) Uani 1 1 d . .
H22 H 0.872823 0.791086 0.616460 0.033 Uiso 1 1 calc R U
C23 C 0.7618(2) 0.7001(2) 0.54797(11) 0.0341(7) Uani 1 1 d . .
H23 H 0.712656 0.737429 0.548036 0.041 Uiso 1 1 calc R U
C24 C 0.7371(2) 0.6147(2) 0.50724(11) 0.0380(7) Uani 1 1 d . .
H24 H 0.671927 0.593684 0.479159 0.046 Uiso 1 1 calc R U
C25 C 0.8076(2) 0.5603(2) 0.50753(11) 0.0381(7) Uani 1 1 d . .
H25 H 0.790627 0.501036 0.479742 0.046 Uiso 1 1 calc R U
C26 C 0.9035(2) 0.59158(19) 0.54836(10) 0.0308(6) Uani 1 1 d . .
H26 H 0.951600 0.553399 0.548398 0.037 Uiso 1 1 calc R U
C27 C 1.2837(2) 0.7787(2) 0.46938(11) 0.0334(6) Uani 1 1 d . .
C28 C 1.3557(3) 0.8828(2) 0.45615(13) 0.0509(8) Uani 1 1 d . .
H28A H 1.316438 0.929314 0.467367 0.076 Uiso 1 1 calc R U
H28B H 1.362819 0.876616 0.415388 0.076 Uiso 1 1 calc R U
H28C H 1.434004 0.908888 0.477231 0.076 Uiso 1 1 calc R U
C29 C 1.3498(3) 0.7093(2) 0.45446(13) 0.0488(8) Uani 1 1 d . .
H29A H 1.427296 0.738363 0.476483 0.073 Uiso 1 1 calc R U
H29B H 1.358997 0.702132 0.413888 0.073 Uiso 1 1 calc R U
H29C H 1.305643 0.642791 0.463429 0.073 Uiso 1 1 calc R U
C30 C 1.1660(3) 0.7345(3) 0.43276(12) 0.0678(11) Uani 1 1 d . .
H30A H 1.120714 0.667094 0.440302 0.102 Uiso 1 1 calc R U
H30B H 1.178899 0.729445 0.392636 0.102 Uiso 1 1 calc R U
H30C H 1.122523 0.778417 0.441795 0.102 Uiso 1 1 calc R U
C31 C 1.2087(2) 0.7866(2) 0.89036(11) 0.0372(7) Uani 1 1 d . .
C32 C 1.0822(3) 0.7441(3) 0.90332(12) 0.0581(10) Uani 1 1 d . .
H32A H 1.039545 0.782240 0.888877 0.087 Uiso 1 1 calc R U
H32B H 1.080202 0.749875 0.944423 0.087 Uiso 1 1 calc R U
H32C H 1.045174 0.672910 0.885005 0.087 Uiso 1 1 calc R U
C33 C 1.2630(3) 0.8974(2) 0.92031(12) 0.0455(8) Uani 1 1 d . .
H33A H 1.220573 0.935169 0.905332 0.068 Uiso 1 1 calc R U
H33B H 1.345493 0.926442 0.913630 0.068 Uiso 1 1 calc R U
H33C H 1.257658 0.901410 0.961143 0.068 Uiso 1 1 calc R U
C34 C 1.2762(3) 0.7282(2) 0.91339(13) 0.0575(9) Uani 1 1 d . .
H34A H 1.269502 0.730390 0.954035 0.086 Uiso 1 1 calc R U
H34B H 1.358965 0.759019 0.907479 0.086 Uiso 1 1 calc R U
H34C H 1.243359 0.657816 0.893416 0.086 Uiso 1 1 calc R U
C35 C 0.6540(2) 0.42467(17) 0.70080(9) 0.0202(5) Uani 1 1 d . .
C36 C 0.5409(2) 0.38869(17) 0.67623(9) 0.0205(5) Uani 1 1 d . .
C37 C 0.4724(2) 0.28060(17) 0.66273(9) 0.0208(5) Uani 1 1 d . .
C38 C 0.3568(2) 0.24204(17) 0.63485(9) 0.0223(6) Uani 1 1 d . .
H38 H 0.322808 0.288221 0.626807 0.027 Uiso 1 1 calc R U
C39 C 0.2921(2) 0.14008(18) 0.61903(10) 0.0246(6) Uani 1 1 d . .
C40 C 0.3440(2) 0.07346(18) 0.63236(10) 0.0277(6) Uani 1 1 d . .
H40 H 0.300823 0.002672 0.622510 0.033 Uiso 1 1 calc R U
C41 C 0.4550(2) 0.10854(18) 0.65912(10) 0.0284(6) Uani 1 1 d . .
H41 H 0.487092 0.061378 0.667620 0.034 Uiso 1 1 calc R U
C42 C 0.5237(2) 0.21262(17) 0.67458(9) 0.0228(6) Uani 1 1 d . .
C43 C 0.6445(2) 0.25106(18) 0.69957(9) 0.0238(6) Uani 1 1 d . .
C44 C 0.7044(2) 0.18762(19) 0.70868(10) 0.0289(6) Uani 1 1 d . .
H44 H 0.663742 0.116459 0.699027 0.035 Uiso 1 1 calc R U
C45 C 0.8191(2) 0.2257(2) 0.73097(10) 0.0311(6) Uani 1 1 d . .
H45 H 0.856500 0.180358 0.735751 0.037 Uiso 1 1 calc R U
C46 C 0.8835(2) 0.33027(19) 0.74707(10) 0.0262(6) Uani 1 1 d . .
C47 C 0.8256(2) 0.39213(19) 0.73906(9) 0.0241(6) Uani 1 1 d . .
H47 H 0.866076 0.462911 0.751147 0.029 Uiso 1 1 calc R U
C48 C 0.7083(2) 0.35606(18) 0.71365(9) 0.0223(5) Uani 1 1 d . .
C49 C 0.4878(2) 0.45952(17) 0.66003(9) 0.0211(5) Uani 1 1 d . .
C50 C 0.5248(2) 0.50940(18) 0.61529(10) 0.0259(6) Uani 1 1 d . .
H50 H 0.585662 0.499711 0.595437 0.031 Uiso 1 1 calc R U
C51 C 0.4736(2) 0.57322(19) 0.59931(11) 0.0330(7) Uani 1 1 d . .
H51 H 0.499304 0.606594 0.568487 0.040 Uiso 1 1 calc R U
C52 C 0.3856(2) 0.58850(19) 0.62789(11) 0.0335(7) Uani 1 1 d . .
H52 H 0.350203 0.631798 0.616625 0.040 Uiso 1 1 calc R U
C53 C 0.3492(2) 0.54072(19) 0.67285(12) 0.0345(7) Uani 1 1 d . .
H53 H 0.289693 0.552151 0.693168 0.041 Uiso 1 1 calc R U
C54 C 0.3990(2) 0.47615(19) 0.68849(11) 0.0299(6) Uani 1 1 d . .
H54 H 0.372264 0.442573 0.719133 0.036 Uiso 1 1 calc R U
C55 C 0.1699(2) 0.09649(18) 0.58540(10) 0.0277(6) Uani 1 1 d . .
C56 C 0.1193(2) 0.1767(2) 0.58203(12) 0.0400(7) Uani 1 1 d . .
H56A H 0.113508 0.207938 0.620420 0.060 Uiso 1 1 calc R U
H56B H 0.041182 0.145425 0.560670 0.060 Uiso 1 1 calc R U
H56C H 0.170658 0.228454 0.562835 0.060 Uiso 1 1 calc R U
C57 C 0.1818(2) 0.0501(2) 0.52554(11) 0.0445(8) Uani 1 1 d . .
H57A H 0.237835 0.102153 0.508153 0.067 Uiso 1 1 calc R U
H57B H 0.105335 0.022917 0.502690 0.067 Uiso 1 1 calc R U
H57C H 0.209982 -0.004418 0.527348 0.067 Uiso 1 1 calc R U
C58 C 0.0856(2) 0.0145(2) 0.61308(13) 0.0469(8) Uani 1 1 d . .
H58A H 0.113458 -0.040730 0.612608 0.070 Uiso 1 1 calc R U
H58B H 0.007349 -0.011428 0.592016 0.070 Uiso 1 1 calc R U
H58C H 0.081959 0.043092 0.652373 0.070 Uiso 1 1 calc R U
C59 C 1.0126(2) 0.3699(2) 0.77008(11) 0.0325(6) Uani 1 1 d . .
C60 C 1.0690(2) 0.4849(2) 0.78278(13) 0.0478(8) Uani 1 1 d . .
H60A H 1.062600 0.510999 0.748032 0.072 Uiso 1 1 calc R U
H60B H 1.151900 0.506383 0.796892 0.072 Uiso 1 1 calc R U
H60C H 1.028845 0.511329 0.811590 0.072 Uiso 1 1 calc R U
C61 C 1.0253(3) 0.3314(3) 0.82434(13) 0.0547(9) Uani 1 1 d . .
H61A H 0.984847 0.357424 0.853165 0.082 Uiso 1 1 calc R U
H61B H 1.108544 0.354418 0.838119 0.082 Uiso 1 1 calc R U
H61C H 0.990571 0.257344 0.816741 0.082 Uiso 1 1 calc R U
C62 C 1.0778(3) 0.3318(2) 0.72479(14) 0.0528(8) Uani 1 1 d . .
H62A H 1.046521 0.257782 0.717557 0.079 Uiso 1 1 calc R U
H62B H 1.161540 0.357888 0.738251 0.079 Uiso 1 1 calc R U
H62C H 1.066959 0.355387 0.689665 0.079 Uiso 1 1 calc R U
C63 C 0.73608(19) 0.76264(17) 0.82018(9) 0.0206(5) Uani 1 1 d . .
C64 C 0.7117(2) 0.84314(17) 0.80919(9) 0.0208(5) Uani 1 1 d . .
C65 C 0.6729(2) 0.90152(17) 0.85258(9) 0.0223(6) Uani 1 1 d . .
C66 C 0.6450(2) 0.98286(17) 0.84163(10) 0.0227(6) Uani 1 1 d . .
H66 H 0.653412 1.000213 0.805081 0.027 Uiso 1 1 calc R U
C67 C 0.6055(2) 1.03906(18) 0.88183(10) 0.0246(6) Uani 1 1 d . .
C68 C 0.5931(2) 1.01045(19) 0.93470(10) 0.0285(6) Uani 1 1 d . .
H68 H 0.565334 1.046790 0.963107 0.034 Uiso 1 1 calc R U
C69 C 0.6195(2) 0.93165(19) 0.94689(10) 0.0269(6) Uani 1 1 d . .
H69 H 0.609822 0.914808 0.983508 0.032 Uiso 1 1 calc R U
C70 C 0.6606(2) 0.87494(18) 0.90667(10) 0.0244(6) Uani 1 1 d . .
C71 C 0.6911(2) 0.79244(18) 0.91933(10) 0.0260(6) Uani 1 1 d . .
C72 C 0.6866(2) 0.7658(2) 0.97326(10) 0.0370(7) Uani 1 1 d . .
H72 H 0.662221 0.802819 1.002790 0.044 Uiso 1 1 calc R U
C73 C 0.7163(3) 0.6884(2) 0.98430(11) 0.0400(7) Uani 1 1 d . .
H73 H 0.711726 0.672763 1.021310 0.048 Uiso 1 1 calc R U
C74 C 0.7534(2) 0.63079(19) 0.94250(10) 0.0314(6) Uani 1 1 d . .
C75 C 0.7597(2) 0.65737(18) 0.88965(10) 0.0257(6) Uani 1 1 d . .
H75 H 0.786166 0.620714 0.860852 0.031 Uiso 1 1 calc R U
C76 C 0.7285(2) 0.73647(18) 0.87638(10) 0.0229(6) Uani 1 1 d . .
C77 C 0.7215(2) 0.87073(17) 0.75156(9) 0.0219(5) Uani 1 1 d . .
C78 C 0.6393(2) 0.81211(19) 0.70609(10) 0.0276(6) Uani 1 1 d . .
H78 H 0.576138 0.753327 0.711358 0.033 Uiso 1 1 calc R U
C79 C 0.6486(2) 0.8386(2) 0.65305(11) 0.0345(7) Uani 1 1 d . .
H79 H 0.591527 0.797784 0.622264 0.041 Uiso 1 1 calc R U
C80 C 0.7392(3) 0.9232(2) 0.64438(11) 0.0357(7) Uani 1 1 d . .
H80 H 0.744688 0.941388 0.607986 0.043 Uiso 1 1 calc R U
C81 C 0.8218(3) 0.9810(2) 0.68901(11) 0.0361(7) Uani 1 1 d . .
H81 H 0.885508 1.038918 0.683248 0.043 Uiso 1 1 calc R U
C82 C 0.8132(2) 0.95576(19) 0.74231(11) 0.0299(6) Uani 1 1 d . .
H82 H 0.870558 0.997009 0.772884 0.036 Uiso 1 1 calc R U
C83 C 0.5826(2) 1.13005(19) 0.86818(10) 0.0291(6) Uani 1 1 d . .
C84 C 0.5040(2) 1.1012(2) 0.81216(11) 0.0379(7) Uani 1 1 d . .
H84A H 0.541313 1.075302 0.781731 0.057 Uiso 1 1 calc R U
H84B H 0.492235 1.160908 0.803411 0.057 Uiso 1 1 calc R U
H84C H 0.428036 1.048960 0.815397 0.057 Uiso 1 1 calc R U
C85 C 0.7005(2) 1.2130(2) 0.86429(12) 0.0408(7) Uani 1 1 d . .
H85A H 0.747640 1.234725 0.901317 0.061 Uiso 1 1 calc R U
H85B H 0.687554 1.270596 0.853043 0.061 Uiso 1 1 calc R U
H85C H 0.741895 1.186901 0.836015 0.061 Uiso 1 1 calc R U
C86 C 0.5217(3) 1.1715(2) 0.91417(11) 0.0408(7) Uani 1 1 d . .
H86A H 0.446418 1.118601 0.917749 0.061 Uiso 1 1 calc R U
H86B H 0.508209 1.229370 0.903722 0.061 Uiso 1 1 calc R U
H86C H 0.571446 1.192866 0.950448 0.061 Uiso 1 1 calc R U
C87 C 0.7813(2) 0.5420(2) 0.95694(11) 0.0357(7) Uani 1 1 d . .
C88 C 0.8780(3) 0.5792(2) 1.00704(12) 0.0455(8) Uani 1 1 d . .
H88A H 0.949899 0.627390 0.996396 0.068 Uiso 1 1 calc R U
H88B H 0.892937 0.521592 1.016948 0.068 Uiso 1 1 calc R U
H88C H 0.852791 0.612416 1.039753 0.068 Uiso 1 1 calc R U
C89 C 0.6705(3) 0.4652(2) 0.97430(13) 0.0487(8) Uani 1 1 d . .
H89A H 0.645176 0.497933 1.007142 0.073 Uiso 1 1 calc R U
H89B H 0.687680 0.408607 0.984228 0.073 Uiso 1 1 calc R U
H89C H 0.608081 0.440185 0.942627 0.073 Uiso 1 1 calc R U
C90 C 0.8214(3) 0.4892(2) 0.90709(12) 0.0431(7) Uani 1 1 d . .
H90A H 0.759096 0.462180 0.875314 0.065 Uiso 1 1 calc R U
H90B H 0.839235 0.433760 0.918375 0.065 Uiso 1 1 calc R U
H90C H 0.891908 0.537649 0.895461 0.065 Uiso 1 1 calc R U
C91 C 0.9547(3) 0.1195(2) 0.90797(15) 0.0632(10) Uani 1 1 d . .
H91A H 0.872982 0.105337 0.914789 0.095 Uiso 1 1 calc R U
H91B H 0.961713 0.117791 0.867378 0.095 Uiso 1 1 calc R U
H91C H 1.004734 0.186450 0.929275 0.095 Uiso 1 1 calc R U
C92 C 0.9927(3) 0.0406(3) 0.92718(13) 0.0558(9) Uani 1 1 d . .
H92A H 0.944262 -0.026683 0.904479 0.067 Uiso 1 1 calc R U
H92B H 1.075451 0.055230 0.920457 0.067 Uiso 1 1 calc R U
C93 C 0.9809(3) 0.0384(2) 0.98884(13) 0.0488(8) Uani 1 1 d . .
H93A H 0.897955 0.023537 0.995097 0.059 Uiso 1 1 calc R U
H93B H 1.028245 0.106346 1.011088 0.059 Uiso 1 1 calc R U
C94 C 0.4457(3) 0.4887(3) 0.86101(16) 0.0754(11) Uani 1 1 d . .
H94A H 0.516011 0.486176 0.844635 0.113 Uiso 1 1 calc R U
H94B H 0.468661 0.536040 0.897341 0.113 Uiso 1 1 calc R U
H94C H 0.401642 0.511377 0.834966 0.113 Uiso 1 1 calc R U
C95 C 0.3703(3) 0.3855(3) 0.87030(14) 0.0567(9) Uani 1 1 d . .
H95A H 0.297160 0.387999 0.884394 0.068 Uiso 1 1 calc R U
H95B H 0.411937 0.366907 0.900138 0.068 Uiso 1 1 calc R U
C96 C 0.3389(3) 0.3046(2) 0.81809(13) 0.0556(9) Uani 1 1 d . .
H96A H 0.412094 0.300873 0.804751 0.067 Uiso 1 1 calc R U
H96B H 0.299748 0.324529 0.787902 0.067 Uiso 1 1 calc R U
C97 C 0.2594(3) 0.2001(2) 0.82625(13) 0.0486(8) Uani 1 1 d . .
H97A H 0.302738 0.175919 0.852407 0.058 Uiso 1 1 calc R U
H97B H 0.191131 0.205322 0.844523 0.058 Uiso 1 1 calc R U
C98 C 0.2157(3) 0.1231(3) 0.77238(14) 0.0589(9) Uani 1 1 d . .
H98A H 0.163180 0.142524 0.748500 0.071 Uiso 1 1 calc R U
H98B H 0.283441 0.124982 0.751433 0.071 Uiso 1 1 calc R U
C99 C 0.1510(3) 0.0171(3) 0.78050(15) 0.0638(10) Uani 1 1 d . .
H99A H 0.204956 -0.006312 0.799733 0.096 Uiso 1 1 calc R U
H99B H 0.118688 -0.026889 0.743472 0.096 Uiso 1 1 calc R U
H99C H 0.087051 0.015020 0.803608 0.096 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'
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
C2 C1 C6 118.1(2) . .
C2 C1 C7 120.7(2) . .
C6 C1 C7 121.1(2) . .
C3 C2 C1 121.7(2) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C4 C3 C2 118.8(2) . .
C4 C3 C35 120.0(2) . .
C2 C3 C35 121.0(2) . .
C3 C4 C5 121.1(2) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 118.9(2) . .
C6 C5 C63 121.6(2) . .
C4 C5 C63 119.4(2) . .
C5 C6 C1 121.5(2) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
C8 C7 C20 120.4(2) . .
C8 C7 C1 121.2(2) . .
C20 C7 C1 118.3(2) . .
C7 C8 C9 120.7(2) . .
C7 C8 C21 120.8(2) . .
C9 C8 C21 118.4(2) . .
C14 C9 C10 119.0(2) . .
C14 C9 C8 119.5(2) . .
C10 C9 C8 121.5(2) . .
C11 C10 C9 123.4(2) . .
C11 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
C10 C11 C12 116.3(2) . .
C10 C11 C27 123.4(2) . .
C12 C11 C27 120.3(2) . .
C13 C12 C11 122.1(2) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C14 121.9(2) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C9 C14 C13 117.3(2) . .
C9 C14 C15 120.1(2) . .
C13 C14 C15 122.6(2) . .
C16 C15 C20 117.4(2) . .
C16 C15 C14 122.9(2) . .
C20 C15 C14 119.7(2) . .
C17 C16 C15 122.0(2) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 C17 C18 121.9(2) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C19 C18 C17 116.8(2) . .
C19 C18 C31 122.7(2) . .
C17 C18 C31 120.4(2) . .
C18 C19 C20 123.3(2) . .
C18 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C19 C20 C15 118.6(2) . .
C19 C20 C7 121.9(2) . .
C15 C20 C7 119.5(2) . .
C22 C21 C26 118.5(2) . .
C22 C21 C8 120.5(2) . .
C26 C21 C8 121.0(2) . .
C23 C22 C21 120.4(2) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C24 C23 C22 120.8(3) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C25 C24 C23 119.6(3) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 120.2(3) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C21 120.6(3) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
C30 C27 C11 112.2(2) . .
C30 C27 C29 108.5(2) . .
C11 C27 C29 108.0(2) . .
C30 C27 C28 109.3(3) . .
C11 C27 C28 110.2(2) . .
C29 C27 C28 108.5(2) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C18 112.3(2) . .
C32 C31 C34 109.8(3) . .
C18 C31 C34 109.6(2) . .
C32 C31 C33 107.5(2) . .
C18 C31 C33 108.2(2) . .
C34 C31 C33 109.3(2) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C48 120.8(2) . .
C36 C35 C3 121.9(2) . .
C48 C35 C3 117.3(2) . .
C35 C36 C37 120.5(2) . .
C35 C36 C49 120.5(2) . .
C37 C36 C49 119.0(2) . .
C42 C37 C38 119.2(2) . .
C42 C37 C36 119.7(2) . .
C38 C37 C36 121.0(2) . .
C39 C38 C37 122.3(2) . .
C39 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
C38 C39 C40 117.6(2) . .
C38 C39 C55 123.3(2) . .
C40 C39 C55 119.1(2) . .
C41 C40 C39 121.3(2) . .
C41 C40 H40 119.4 . .
C39 C40 H40 119.4 . .
C40 C41 C42 122.0(2) . .
C40 C41 H41 119.0 . .
C42 C41 H41 119.0 . .
C41 C42 C37 117.6(2) . .
C41 C42 C43 122.7(2) . .
C37 C42 C43 119.7(2) . .
C48 C43 C44 117.4(2) . .
C48 C43 C42 119.7(2) . .
C44 C43 C42 122.9(2) . .
C45 C44 C43 121.8(2) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
C44 C45 C46 121.9(2) . .
C44 C45 H45 119.1 . .
C46 C45 H45 119.1 . .
C47 C46 C45 116.7(2) . .
C47 C46 C59 123.0(2) . .
C45 C46 C59 120.2(2) . .
C46 C47 C48 123.3(2) . .
C46 C47 H47 118.3 . .
C48 C47 H47 118.3 . .
C43 C48 C47 118.8(2) . .
C43 C48 C35 119.6(2) . .
C47 C48 C35 121.5(2) . .
C50 C49 C54 118.2(2) . .
C50 C49 C36 120.5(2) . .
C54 C49 C36 121.3(2) . .
C51 C50 C49 120.6(2) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C52 C51 C50 120.4(3) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C53 C52 C51 119.7(2) . .
C53 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C52 C53 C54 120.1(3) . .
C52 C53 H53 119.9 . .
C54 C53 H53 119.9 . .
C53 C54 C49 121.0(2) . .
C53 C54 H54 119.5 . .
C49 C54 H54 119.5 . .
C56 C55 C57 109.2(2) . .
C56 C55 C58 108.4(2) . .
C57 C55 C58 109.3(2) . .
C56 C55 C39 112.3(2) . .
C57 C55 C39 107.5(2) . .
C58 C55 C39 110.0(2) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 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 . .
C61 C59 C60 108.4(2) . .
C61 C59 C46 109.6(2) . .
C60 C59 C46 112.7(2) . .
C61 C59 C62 110.3(2) . .
C60 C59 C62 107.8(2) . .
C46 C59 C62 108.0(2) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C63 C76 120.7(2) . .
C64 C63 C5 120.4(2) . .
C76 C63 C5 118.9(2) . .
C63 C64 C65 120.7(2) . .
C63 C64 C77 120.5(2) . .
C65 C64 C77 118.9(2) . .
C66 C65 C70 119.1(2) . .
C66 C65 C64 121.4(2) . .
C70 C65 C64 119.5(2) . .
C67 C66 C65 122.9(2) . .
C67 C66 H66 118.6 . .
C65 C66 H66 118.6 . .
C66 C67 C68 116.8(2) . .
C66 C67 C83 120.3(2) . .
C68 C67 C83 122.9(2) . .
C69 C68 C67 121.9(2) . .
C69 C68 H68 119.0 . .
C67 C68 H68 119.0 . .
C68 C69 C70 121.7(2) . .
C68 C69 H69 119.1 . .
C70 C69 H69 119.1 . .
C69 C70 C65 117.6(2) . .
C69 C70 C71 122.3(2) . .
C65 C70 C71 120.1(2) . .
C72 C71 C76 117.9(2) . .
C72 C71 C70 122.8(2) . .
C76 C71 C70 119.4(2) . .
C73 C72 C71 121.8(2) . .
C73 C72 H72 119.1 . .
C71 C72 H72 119.1 . .
C72 C73 C74 121.9(2) . .
C72 C73 H73 119.0 . .
C74 C73 H73 119.0 . .
C75 C74 C73 116.7(2) . .
C75 C74 C87 123.9(2) . .
C73 C74 C87 119.4(2) . .
C74 C75 C76 123.1(2) . .
C74 C75 H75 118.5 . .
C76 C75 H75 118.5 . .
C75 C76 C71 118.7(2) . .
C75 C76 C63 121.7(2) . .
C71 C76 C63 119.6(2) . .
C78 C77 C82 118.3(2) . .
C78 C77 C64 120.8(2) . .
C82 C77 C64 120.9(2) . .
C79 C78 C77 120.5(2) . .
C79 C78 H78 119.8 . .
C77 C78 H78 119.8 . .
C80 C79 C78 120.8(2) . .
C80 C79 H79 119.6 . .
C78 C79 H79 119.6 . .
C81 C80 C79 119.1(2) . .
C81 C80 H80 120.5 . .
C79 C80 H80 120.5 . .
C80 C81 C82 120.7(3) . .
C80 C81 H81 119.6 . .
C82 C81 H81 119.6 . .
C81 C82 C77 120.6(2) . .
C81 C82 H82 119.7 . .
C77 C82 H82 119.7 . .
C85 C83 C67 108.0(2) . .
C85 C83 C84 110.2(2) . .
C67 C83 C84 110.5(2) . .
C85 C83 C86 108.4(2) . .
C67 C83 C86 112.1(2) . .
C84 C83 C86 107.6(2) . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C83 C85 H85A 109.5 . .
C83 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C83 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C83 C86 H86A 109.5 . .
C83 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C83 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C90 C87 C74 112.3(2) . .
C90 C87 C89 108.7(2) . .
C74 C87 C89 108.8(2) . .
C90 C87 C88 108.5(2) . .
C74 C87 C88 110.1(2) . .
C89 C87 C88 108.4(2) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 C90 H90A 109.5 . .
C87 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C87 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C93 C92 C91 111.5(3) . .
C93 C92 H92A 109.3 . .
C91 C92 H92A 109.3 . .
C93 C92 H92B 109.3 . .
C91 C92 H92B 109.3 . .
H92A C92 H92B 108.0 . .
C92 C93 C93 114.3(3) . 2_757
C92 C93 H93A 108.7 . .
C93 C93 H93A 108.7 2_757 .
C92 C93 H93B 108.7 . .
C93 C93 H93B 108.7 2_757 .
H93A C93 H93B 107.6 . .
C95 C94 H94A 109.5 . .
C95 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C95 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C94 C95 C96 114.0(3) . .
C94 C95 H95A 108.7 . .
C96 C95 H95A 108.7 . .
C94 C95 H95B 108.7 . .
C96 C95 H95B 108.7 . .
H95A C95 H95B 107.6 . .
C95 C96 C97 114.8(3) . .
C95 C96 H96A 108.6 . .
C97 C96 H96A 108.6 . .
C95 C96 H96B 108.6 . .
C97 C96 H96B 108.6 . .
H96A C96 H96B 107.5 . .
C98 C97 C96 114.2(3) . .
C98 C97 H97A 108.7 . .
C96 C97 H97A 108.7 . .
C98 C97 H97B 108.7 . .
C96 C97 H97B 108.7 . .
H97A C97 H97B 107.6 . .
C99 C98 C97 114.8(3) . .
C99 C98 H98A 108.6 . .
C97 C98 H98A 108.6 . .
C99 C98 H98B 108.6 . .
C97 C98 H98B 108.6 . .
H98A C98 H98B 107.6 . .
C98 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C98 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.394(3) .
C1 C6 1.398(3) .
C1 C7 1.498(3) .
C2 C3 1.394(3) .
C2 H2 0.9500 .
C3 C4 1.385(3) .
C3 C35 1.499(3) .
C4 C5 1.400(3) .
C4 H4 0.9500 .
C5 C6 1.387(3) .
C5 C63 1.498(3) .
C6 H6 0.9500 .
C7 C8 1.373(3) .
C7 C20 1.454(3) .
C8 C9 1.451(3) .
C8 C21 1.495(3) .
C9 C14 1.409(3) .
C9 C10 1.416(3) .
C10 C11 1.375(3) .
C10 H10 0.9500 .
C11 C12 1.410(4) .
C11 C27 1.525(3) .
C12 C13 1.361(3) .
C12 H12 0.9500 .
C13 C14 1.412(3) .
C13 H13 0.9500 .
C14 C15 1.439(3) .
C15 C16 1.412(3) .
C15 C20 1.419(3) .
C16 C17 1.356(4) .
C16 H16 0.9500 .
C17 C18 1.405(4) .
C17 H17 0.9500 .
C18 C19 1.379(3) .
C18 C31 1.526(4) .
C19 C20 1.407(3) .
C19 H19 0.9500 .
C21 C22 1.389(3) .
C21 C26 1.392(3) .
C22 C23 1.381(3) .
C22 H22 0.9500 .
C23 C24 1.378(4) .
C23 H23 0.9500 .
C24 C25 1.374(4) .
C24 H24 0.9500 .
C25 C26 1.390(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C30 1.524(4) .
C27 C29 1.526(4) .
C27 C28 1.533(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.521(4) .
C31 C34 1.531(4) .
C31 C33 1.532(4) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.365(3) .
C35 C48 1.451(3) .
C36 C37 1.454(3) .
C36 C49 1.495(3) .
C37 C42 1.409(3) .
C37 C38 1.417(3) .
C38 C39 1.376(3) .
C38 H38 0.9500 .
C39 C40 1.408(3) .
C39 C55 1.535(3) .
C40 C41 1.362(3) .
C40 H40 0.9500 .
C41 C42 1.409(3) .
C41 H41 0.9500 .
C42 C43 1.449(3) .
C43 C48 1.408(3) .
C43 C44 1.411(3) .
C44 C45 1.364(3) .
C44 H44 0.9500 .
C45 C46 1.407(4) .
C45 H45 0.9500 .
C46 C47 1.366(3) .
C46 C59 1.525(3) .
C47 C48 1.417(3) .
C47 H47 0.9500 .
C49 C50 1.389(3) .
C49 C54 1.393(3) .
C50 C51 1.387(3) .
C50 H50 0.9500 .
C51 C52 1.378(4) .
C51 H51 0.9500 .
C52 C53 1.376(4) .
C52 H52 0.9500 .
C53 C54 1.382(4) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.520(4) .
C55 C57 1.527(3) .
C55 C58 1.527(4) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C61 1.519(4) .
C59 C60 1.524(4) .
C59 C62 1.535(4) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.368(3) .
C63 C76 1.456(3) .
C64 C65 1.449(3) .
C64 C77 1.498(3) .
C65 C66 1.403(3) .
C65 C70 1.411(3) .
C66 C67 1.387(3) .
C66 H66 0.9500 .
C67 C68 1.394(3) .
C67 C83 1.526(3) .
C68 C69 1.367(3) .
C68 H68 0.9500 .
C69 C70 1.404(3) .
C69 H69 0.9500 .
C70 C71 1.449(3) .
C71 C72 1.406(3) .
C71 C76 1.412(3) .
C72 C73 1.360(4) .
C72 H72 0.9500 .
C73 C74 1.407(4) .
C73 H73 0.9500 .
C74 C75 1.380(3) .
C74 C87 1.533(4) .
C75 C76 1.412(3) .
C75 H75 0.9500 .
C77 C78 1.386(3) .
C77 C82 1.388(3) .
C78 C79 1.385(4) .
C78 H78 0.9500 .
C79 C80 1.374(4) .
C79 H79 0.9500 .
C80 C81 1.372(4) .
C80 H80 0.9500 .
C81 C82 1.383(4) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C85 1.526(4) .
C83 C84 1.528(3) .
C83 C86 1.532(3) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C90 1.521(4) .
C87 C89 1.534(4) .
C87 C88 1.536(4) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C92 1.511(4) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 C93 1.499(4) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C93 1.516(6) 2_757
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.500(5) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C96 1.504(4) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C97 1.520(4) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.501(4) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C99 1.496(5) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139189126
