#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/25/7242504.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_7242504
loop_
_publ_author_name
'Takahashi, Masaki'
'Tsuji, Naoya'
'Yazaki, Kohei'
'Sei, Yoshihisa'
'Obata, Makoto'
_publ_section_title
;
 A fluorescent calix[4]arene with naphthalene units at the upper rim
 exhibits long fluorescence emission lifetime without fluorescence
 quenching
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11651
_journal_page_last               11654
_journal_paper_doi               10.1039/D1RA01743H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C88 H88 O12'
_chemical_formula_weight         1337.58
_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-2016/6
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.522(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8913(19)
_cell_length_b                   29.698(4)
_cell_length_c                   17.353(2)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.5745
_cell_measurement_theta_min      2.1735
_cell_volume                     6930.2(16)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHELXle (Bruker AXS)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.821
_diffrn_reflns_theta_max         23.821
_diffrn_reflns_theta_min         1.371
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            column
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2848
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         10611
_refine_ls_number_restraints     1285
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0731
_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)+(0.1165P)²+9.1545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6818
_reflns_number_total             10611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra01743h2.cif
_cod_data_source_block           naphthylcalix_H
_cod_original_cell_volume        6930.1(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242504
_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   0.979
_shelx_estimated_absorpt_t_max   0.996
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
C1C C 0.6764(3) 0.15252(13) 0.5983(2) 0.0222(9) Uani 1 1 d . U . . .
C2C C 0.7670(3) 0.16505(14) 0.5873(2) 0.0237(9) Uani 1 1 d . U . . .
H2C H 0.781812 0.196174 0.585126 0.028 Uiso 1 1 calc R U . . .
C5C C 0.7248(3) 0.07352(14) 0.5905(2) 0.0260(10) Uani 1 1 d . U . . .
C4C C 0.8184(3) 0.08844(15) 0.5816(3) 0.0311(10) Uani 1 1 d . U . . .
H4C H 0.867683 0.067057 0.577304 0.037 Uiso 1 1 calc R U . . .
C3C C 0.8381(3) 0.13333(14) 0.5792(3) 0.0280(10) Uani 1 1 d . U . . .
H3C H 0.900416 0.143083 0.572075 0.034 Uiso 1 1 calc R U . . .
C6C C 0.6527(3) 0.10583(13) 0.5998(2) 0.0232(9) Uani 1 1 d . U . . .
C9C C 0.6101(4) 0.01314(15) 0.5955(3) 0.0343(11) Uani 1 1 d . U . . .
H9C H 0.595044 -0.018107 0.593645 0.041 Uiso 1 1 calc R U . . .
C8C C 0.5380(3) 0.04475(14) 0.6045(3) 0.0314(11) Uani 1 1 d . U . . .
H8C H 0.474768 0.034648 0.609017 0.038 Uiso 1 1 calc R U . . .
C7C C 0.5584(3) 0.08998(14) 0.6067(3) 0.0262(10) Uani 1 1 d . U . . .
H7C H 0.509279 0.110944 0.612947 0.031 Uiso 1 1 calc R U . . .
C11C C 0.5162(3) 0.25707(13) 0.5523(2) 0.0195(9) Uani 1 1 d . U . . .
C10C C 0.7005(4) 0.02713(15) 0.5896(3) 0.0335(11) Uani 1 1 d . U . . .
H10C H 0.748803 0.005401 0.584700 0.040 Uiso 1 1 calc R U . . .
C13C C 0.6028(3) 0.18862(13) 0.6050(2) 0.0215(9) Uani 1 1 d . U . . .
C12C C 0.5788(3) 0.22130(13) 0.5462(2) 0.0210(9) Uani 1 1 d . U . . .
H12C H 0.605463 0.219257 0.500947 0.025 Uiso 1 1 calc R U . . .
C15C C 0.5027(3) 0.22826(13) 0.6802(2) 0.0204(9) Uani 1 1 d . U . . .
C14C C 0.5642(3) 0.19239(13) 0.6715(2) 0.0208(9) Uani 1 1 d . U . . .
H14C H 0.580122 0.170059 0.711905 0.025 Uiso 1 1 calc R U . . .
C19C C 0.2070(4) 0.29861(17) 0.4026(3) 0.0398(12) Uani 1 1 d . U . . .
H19A H 0.206763 0.277394 0.359318 0.060 Uiso 1 1 calc R U . . .
H19B H 0.241787 0.326217 0.394396 0.060 Uiso 1 1 calc R U . . .
H19C H 0.138427 0.305873 0.403264 0.060 Uiso 1 1 calc R U . . .
C18C C 0.2520(3) 0.30710(14) 0.5412(2) 0.0258(10) Uani 1 1 d . U . . .
H18A H 0.182271 0.309772 0.544905 0.031 Uiso 1 1 calc R U . . .
H18B H 0.276274 0.337569 0.532558 0.031 Uiso 1 1 calc R U . . .
C17C C 0.3149(3) 0.28775(14) 0.6171(3) 0.0246(9) Uani 1 1 d . U . . .
H17A H 0.294978 0.301241 0.662922 0.030 Uiso 1 1 calc R U . . .
H17B H 0.303552 0.254869 0.617970 0.030 Uiso 1 1 calc R U . . .
C16C C 0.4770(3) 0.25925(13) 0.6181(2) 0.0192(9) Uani 1 1 d . U . . .
C1A C 0.7583(3) 0.52424(14) 0.8675(3) 0.0294(10) Uani 1 1 d . U . . .
O1A O 0.4661(2) 0.40026(9) 0.70654(17) 0.0265(7) Uani 1 1 d . U . . .
O1B O 0.4374(2) 0.38604(9) 0.52207(17) 0.0261(7) Uani 1 1 d . U . . .
C1B C 0.8494(3) 0.34727(15) 0.6219(3) 0.0273(10) Uani 1 1 d . U . . .
C1D C 0.8124(3) 0.29090(14) 0.9030(2) 0.0228(9) Uani 1 1 d . U . . .
O1D O 0.39653(18) 0.32073(9) 0.80155(16) 0.0206(6) Uani 1 1 d . U . . .
O1C O 0.41846(19) 0.29623(8) 0.62463(16) 0.0211(6) Uani 1 1 d . U . . .
C20C C 0.4752(3) 0.23667(13) 0.7579(2) 0.0206(9) Uani 1 1 d . U . . .
H20A H 0.484048 0.208559 0.789513 0.025 Uiso 1 1 calc R U . . .
H20B H 0.404279 0.245438 0.746760 0.025 Uiso 1 1 calc R U . . .
C2A C 0.8331(3) 0.50970(16) 0.9305(3) 0.0398(12) Uani 1 1 d . U . . .
H2A H 0.834270 0.479094 0.946665 0.048 Uiso 1 1 calc R U . . .
O2A O 0.2136(2) 0.44220(10) 0.67799(19) 0.0365(8) Uani 1 1 d . U . . .
C2B C 0.9141(3) 0.37637(17) 0.5993(3) 0.0381(12) Uani 1 1 d . U . . .
H2B H 0.888779 0.402736 0.570253 0.046 Uiso 1 1 calc R U . . .
O2B O 0.3236(2) 0.46932(11) 0.4848(2) 0.0436(9) Uani 1 1 d . U . . .
C2D C 0.8400(3) 0.25183(14) 0.9454(3) 0.0274(10) Uani 1 1 d . U . . .
H2D H 0.789562 0.232075 0.953330 0.033 Uiso 1 1 calc R U . . .
O2D O 0.2959(2) 0.36855(9) 0.90666(17) 0.0264(7) Uani 1 1 d . U . . .
O2C O 0.2566(2) 0.27878(9) 0.47651(17) 0.0286(7) Uani 1 1 d . U . . .
C3A C 0.9084(4) 0.53921(17) 0.9719(3) 0.0447(12) Uani 1 1 d . U . . .
H3A H 0.957512 0.528571 1.016688 0.054 Uiso 1 1 calc R U . . .
C4A C 0.9109(4) 0.58255(16) 0.9482(3) 0.0394(12) Uani 1 1 d . U . . .
H4A H 0.963875 0.601651 0.974406 0.047 Uiso 1 1 calc R U . . .
C3D C 0.9402(3) 0.24007(17) 0.9775(3) 0.0368(11) Uani 1 1 d . U . . .
H3D H 0.956728 0.213152 1.007518 0.044 Uiso 1 1 calc R U . . .
C3B C 1.0169(4) 0.3680(2) 0.6182(3) 0.0476(13) Uani 1 1 d . U . . .
H3B H 1.060297 0.388844 0.602516 0.057 Uiso 1 1 calc R U . . .
C5A C 0.8347(3) 0.59961(15) 0.8843(3) 0.0316(10) Uani 1 1 d . U . . .
C4D C 1.0117(4) 0.26705(17) 0.9654(3) 0.0385(11) Uani 1 1 d . U . . .
H4D H 1.079162 0.258944 0.987504 0.046 Uiso 1 1 calc R U . . .
C4B C 1.0540(4) 0.3304(2) 0.6588(3) 0.0504(14) Uani 1 1 d . U . . .
H4B H 1.123614 0.325109 0.671371 0.060 Uiso 1 1 calc R U . . .
C6A C 0.7555(3) 0.57070(14) 0.8450(3) 0.0286(10) Uani 1 1 d . U . . .
C5D C 0.9909(3) 0.30683(16) 0.9215(3) 0.0337(11) Uani 1 1 d . U . . .
C5B C 0.9917(3) 0.29894(18) 0.6829(3) 0.0410(12) Uani 1 1 d . U . . .
C7A C 0.6756(3) 0.59050(14) 0.7889(3) 0.0301(10) Uani 1 1 d . U . . .
H7A H 0.620679 0.572363 0.762941 0.036 Uiso 1 1 calc R U . . .
C6D C 0.8882(3) 0.31995(15) 0.8887(3) 0.0273(10) Uani 1 1 d . U . . .
C6B C 0.8871(3) 0.30751(15) 0.6654(3) 0.0301(10) Uani 1 1 d . U . . .
C8A C 0.6756(4) 0.63558(15) 0.7709(3) 0.0389(12) Uani 1 1 d . U . . .
H8A H 0.620190 0.648274 0.733658 0.047 Uiso 1 1 calc R U . . .
C7D C 0.8679(4) 0.35919(15) 0.8421(3) 0.0331(11) Uani 1 1 d . U . . .
H7D H 0.800965 0.367924 0.819751 0.040 Uiso 1 1 calc R U . . .
C7B C 0.8278(3) 0.27659(14) 0.6952(3) 0.0300(10) Uani 1 1 d . U . . .
H7B H 0.758629 0.282249 0.686713 0.036 Uiso 1 1 calc R U . . .
C9A C 0.7561(4) 0.66291(16) 0.8068(3) 0.0400(12) Uani 1 1 d . U . . .
H9A H 0.756376 0.693708 0.792045 0.048 Uiso 1 1 calc R U . . .
C8D C 0.9444(4) 0.38508(17) 0.8287(3) 0.0427(12) Uani 1 1 d . U . . .
H8D H 0.930508 0.411598 0.797215 0.051 Uiso 1 1 calc R U . . .
C8B C 0.8674(4) 0.23895(16) 0.7356(3) 0.0395(12) Uani 1 1 d . U . . .
H8B H 0.825528 0.218804 0.754700 0.047 Uiso 1 1 calc R U . . .
C10A C 0.8343(4) 0.64580(16) 0.8627(3) 0.0385(12) Uani 1 1 d . U . . .
H10A H 0.888504 0.664676 0.887342 0.046 Uiso 1 1 calc R U . . .
C9D C 1.0436(4) 0.37179(18) 0.8621(3) 0.0443(13) Uani 1 1 d . U . . .
H9D H 1.096068 0.390006 0.853238 0.053 Uiso 1 1 calc R U . . .
C9B C 0.9673(4) 0.2297(2) 0.7492(3) 0.0521(14) Uani 1 1 d . U . . .
H9B H 0.993213 0.202770 0.776007 0.062 Uiso 1 1 calc R U . . .
C11A C 0.5646(3) 0.43066(13) 0.8273(3) 0.0227(9) Uani 1 1 d . U . . .
C10D C 1.0664(4) 0.33415(18) 0.9060(3) 0.0448(13) Uani 1 1 d . U . . .
H10D H 1.134110 0.326004 0.926808 0.054 Uiso 1 1 calc R U . . .
C10B C 1.0290(4) 0.2586(2) 0.7247(3) 0.0516(14) Uani 1 1 d . U . . .
H10B H 1.097979 0.251908 0.735529 0.062 Uiso 1 1 calc R U . . .
C12A C 0.6367(3) 0.46142(13) 0.8664(3) 0.0251(10) Uani 1 1 d . U . . .
H12A H 0.655490 0.461858 0.922958 0.030 Uiso 1 1 calc R U . . .
C11D C 0.5388(3) 0.27354(13) 0.8056(2) 0.0176(8) Uani 1 1 d . U . . .
C11B C 0.6031(3) 0.40875(13) 0.5891(2) 0.0236(9) Uani 1 1 d . U . . .
C13A C 0.6817(3) 0.49151(13) 0.8244(3) 0.0256(9) Uani 1 1 d . U . . .
C12D C 0.6410(3) 0.26769(13) 0.8306(2) 0.0191(9) Uani 1 1 d . U . . .
H12D H 0.668837 0.240033 0.819049 0.023 Uiso 1 1 calc R U . . .
C12B C 0.7034(3) 0.39891(13) 0.6131(3) 0.0245(9) Uani 1 1 d . U . . .
H12B H 0.748054 0.421269 0.640369 0.029 Uiso 1 1 calc R U . . .
C14A C 0.6557(3) 0.48846(13) 0.7416(3) 0.0254(10) Uani 1 1 d . U . . .
H14A H 0.688393 0.507551 0.712258 0.030 Uiso 1 1 calc R U . . .
C13D C 0.7041(3) 0.30061(13) 0.8716(2) 0.0202(9) Uani 1 1 d . U . . .
C13B C 0.7412(3) 0.35711(13) 0.5984(2) 0.0235(9) Uani 1 1 d . U . . .
C15A C 0.5842(3) 0.45873(13) 0.7002(3) 0.0254(10) Uani 1 1 d . U . . .
C14D C 0.6626(3) 0.34177(13) 0.8853(2) 0.0202(9) Uani 1 1 d . U . . .
H14D H 0.704988 0.365046 0.911922 0.024 Uiso 1 1 calc R U . . .
C14B C 0.6732(3) 0.32513(13) 0.5583(2) 0.0214(9) Uani 1 1 d . U . . .
H14B H 0.697170 0.296378 0.547979 0.026 Uiso 1 1 calc R U . . .
C16A C 0.5365(3) 0.43116(13) 0.7451(3) 0.0226(9) Uani 1 1 d . U . . .
C15D C 0.5612(3) 0.34951(13) 0.8610(2) 0.0200(9) Uani 1 1 d . U . . .
C15B C 0.5726(3) 0.33359(13) 0.5332(2) 0.0201(9) Uani 1 1 d . U . . .
C17A C 0.3699(3) 0.41755(15) 0.6683(3) 0.0324(11) Uani 1 1 d . U . . .
H17C H 0.335776 0.395967 0.626963 0.039 Uiso 1 1 calc R U . . .
H17D H 0.377868 0.446218 0.641475 0.039 Uiso 1 1 calc R U . . .
C16D C 0.4989(3) 0.31448(13) 0.8236(2) 0.0187(9) Uani 1 1 d . U . . .
C16B C 0.5383(3) 0.37650(13) 0.5472(2) 0.0227(9) Uani 1 1 d . U . . .
C18A C 0.3064(3) 0.42561(15) 0.7247(3) 0.0336(11) Uani 1 1 d . U . . .
H18C H 0.296468 0.397261 0.751750 0.040 Uiso 1 1 calc R U . . .
H18D H 0.337901 0.447966 0.765612 0.040 Uiso 1 1 calc R U . . .
C17D C 0.3463(3) 0.30085(14) 0.8562(3) 0.0248(9) Uani 1 1 d . U . . .
H17E H 0.375767 0.270895 0.872393 0.030 Uiso 1 1 calc R U . . .
H17F H 0.275540 0.296266 0.828407 0.030 Uiso 1 1 calc R U . . .
C17B C 0.4095(3) 0.40774(16) 0.4456(3) 0.0363(11) Uani 1 1 d . U . . .
H17G H 0.405082 0.385304 0.402644 0.044 Uiso 1 1 calc R U . . .
H17H H 0.459773 0.430594 0.441295 0.044 Uiso 1 1 calc R U . . .
C19A C 0.1483(4) 0.45333(19) 0.7256(4) 0.0520(14) Uani 1 1 d . U . . .
H19D H 0.086224 0.465326 0.691750 0.078 Uiso 1 1 calc R U . . .
H19E H 0.179311 0.476085 0.764863 0.078 Uiso 1 1 calc R U . . .
H19F H 0.133879 0.426304 0.753097 0.078 Uiso 1 1 calc R U . . .
C18D C 0.3520(3) 0.32865(13) 0.9295(3) 0.0240(9) Uani 1 1 d . U . . .
H18E H 0.324834 0.311469 0.968120 0.029 Uiso 1 1 calc R U . . .
H18F H 0.422142 0.336325 0.954983 0.029 Uiso 1 1 calc R U . . .
C18B C 0.3103(4) 0.42975(16) 0.4379(3) 0.0385(12) Uani 1 1 d . U . . .
H18G H 0.280069 0.437400 0.381476 0.046 Uiso 1 1 calc R U . . .
H18H H 0.265075 0.408824 0.456097 0.046 Uiso 1 1 calc R U . . .
C20A C 0.5653(3) 0.45413(13) 0.6113(3) 0.0266(10) Uani 1 1 d . U . . .
H20C H 0.599342 0.478812 0.590300 0.032 Uiso 1 1 calc R U . . .
H20D H 0.493074 0.456690 0.586636 0.032 Uiso 1 1 calc R U . . .
C19D C 0.3033(3) 0.39781(15) 0.9725(3) 0.0362(12) Uani 1 1 d . U . . .
H19G H 0.256966 0.422991 0.956798 0.054 Uiso 1 1 calc R U . . .
H19H H 0.371393 0.409419 0.989885 0.054 Uiso 1 1 calc R U . . .
H19I H 0.286819 0.381247 1.016324 0.054 Uiso 1 1 calc R U . . .
C20B C 0.5026(3) 0.29614(13) 0.4940(2) 0.0207(9) Uani 1 1 d . U . . .
H20E H 0.432927 0.306831 0.481168 0.025 Uiso 1 1 calc R U . . .
H20F H 0.518597 0.286498 0.443998 0.025 Uiso 1 1 calc R U . . .
C20D C 0.5218(3) 0.39604(13) 0.8732(2) 0.0208(9) Uani 1 1 d . U . . .
H20G H 0.448373 0.396174 0.854703 0.025 Uiso 1 1 calc R U . . .
H20H H 0.540353 0.403691 0.930542 0.025 Uiso 1 1 calc R U . . .
C19B C 0.2316(4) 0.49024(18) 0.4863(4) 0.0543(15) Uani 1 1 d . U . . .
H19J H 0.243490 0.513461 0.527787 0.081 Uiso 1 1 calc R U . . .
H19K H 0.185904 0.467549 0.497804 0.081 Uiso 1 1 calc R U . . .
H19L H 0.202281 0.504083 0.434498 0.081 Uiso 1 1 calc DR U . . .
C1S C -0.2519(4) 0.37624(16) 0.3648(3) 0.0507(14) Uani 1 1 d D U . . .
H1S1 H -0.206115 0.358585 0.406955 0.061 Uiso 1 1 calc R U . . .
H1S2 H -0.248305 0.364034 0.312549 0.061 Uiso 1 1 calc R U . . .
C2S C -0.3537(4) 0.37212(17) 0.3737(3) 0.0464(13) Uani 1 1 d D U . . .
H2S1 H -0.372812 0.339928 0.370119 0.056 Uiso 1 1 calc R U . . .
H2S2 H -0.355712 0.383081 0.427103 0.056 Uiso 1 1 calc R U . . .
O2S O -0.4232(3) 0.39640(11) 0.3157(2) 0.0486(9) Uani 1 1 d D U . . .
C4S C -0.3943(4) 0.44312(17) 0.3216(3) 0.0480(13) Uani 1 1 d D U . . .
H4S1 H -0.398574 0.455138 0.373825 0.058 Uiso 1 1 calc R U . . .
H4S2 H -0.440801 0.460523 0.279515 0.058 Uiso 1 1 calc R U . . .
C3S C -0.2937(4) 0.44870(16) 0.3131(3) 0.0426(12) Uani 1 1 d D U . . .
H3S1 H -0.291249 0.439062 0.258967 0.051 Uiso 1 1 calc R U . . .
H3S2 H -0.275716 0.481009 0.318667 0.051 Uiso 1 1 calc R U . . .
O1S O -0.2219(3) 0.42331(11) 0.3708(2) 0.0500(9) Uani 1 1 d D U . . .
C5S C -0.0119(5) 0.3815(2) 0.3274(4) 0.0742(18) Uani 1 1 d D U . . .
H5S1 H -0.084218 0.384884 0.303869 0.089 Uiso 1 1 calc R U . . .
H5S2 H 0.002841 0.349071 0.337162 0.089 Uiso 1 1 calc R U . . .
C6S C 0.0151(7) 0.4046(3) 0.3969(6) 0.118(3) Uani 1 1 d D U . . .
H6S1 H 0.087713 0.401878 0.419804 0.142 Uiso 1 1 calc R U . . .
H6S2 H -0.019425 0.392241 0.435661 0.142 Uiso 1 1 calc R U . . .
O4S O -0.0108(5) 0.4501(3) 0.3814(5) 0.157(2) Uani 1 1 d D U . . .
C8S C 0.0527(5) 0.4722(3) 0.3283(4) 0.085(2) Uani 1 1 d D U . . .
H8S1 H 0.038316 0.504768 0.320390 0.102 Uiso 1 1 calc R U . . .
H8S2 H 0.124805 0.467903 0.351514 0.102 Uiso 1 1 calc DR U . . .
C7S C 0.0194(8) 0.4478(3) 0.2560(6) 0.129(3) Uani 1 1 d D U . . .
H7S1 H 0.055338 0.457917 0.216532 0.155 Uiso 1 1 calc R U . . .
H7S2 H -0.052699 0.452680 0.233493 0.155 Uiso 1 1 calc R U . . .
O3S O 0.0405(6) 0.3982(3) 0.2759(5) 0.171(3) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2C C1C C6C 119.3(4) . . ?
C2C C1C C13C 118.8(4) . . ?
C6C C1C C13C 121.8(4) . . ?
C1C C2C C3C 121.9(4) . . ?
C1C C2C H2C 119.1 . . ?
C3C C2C H2C 119.1 . . ?
C4C C5C C10C 121.7(4) . . ?
C4C C5C C6C 119.4(4) . . ?
C10C C5C C6C 118.9(4) . . ?
C3C C4C C5C 120.3(4) . . ?
C3C C4C H4C 119.8 . . ?
C5C C4C H4C 119.8 . . ?
C4C C3C C2C 120.3(4) . . ?
C4C C3C H3C 119.9 . . ?
C2C C3C H3C 119.9 . . ?
C7C C6C C5C 118.3(4) . . ?
C7C C6C C1C 122.9(4) . . ?
C5C C6C C1C 118.7(4) . . ?
C10C C9C C8C 120.2(4) . . ?
C10C C9C H9C 119.9 . . ?
C8C C9C H9C 119.9 . . ?
C7C C8C C9C 120.5(4) . . ?
C7C C8C H8C 119.7 . . ?
C9C C8C H8C 119.7 . . ?
C8C C7C C6C 120.6(4) . . ?
C8C C7C H7C 119.7 . . ?
C6C C7C H7C 119.7 . . ?
C16C C11C C12C 118.7(4) . . ?
C16C C11C C20B 120.3(3) . . ?
C12C C11C C20B 120.4(4) . . ?
C9C C10C C5C 121.4(4) . . ?
C9C C10C H10C 119.3 . . ?
C5C C10C H10C 119.3 . . ?
C12C C13C C14C 118.8(4) . . ?
C12C C13C C1C 118.9(4) . . ?
C14C C13C C1C 122.1(4) . . ?
C13C C12C C11C 121.1(4) . . ?
C13C C12C H12C 119.5 . . ?
C11C C12C H12C 119.5 . . ?
C16C C15C C14C 117.7(4) . . ?
C16C C15C C20C 120.5(3) . . ?
C14C C15C C20C 121.3(4) . . ?
C13C C14C C15C 121.5(4) . . ?
C13C C14C H14C 119.2 . . ?
C15C C14C H14C 119.2 . . ?
O2C C19C H19A 109.5 . . ?
O2C C19C H19B 109.5 . . ?
H19A C19C H19B 109.5 . . ?
O2C C19C H19C 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
O2C C18C C17C 109.6(3) . . ?
O2C C18C H18A 109.7 . . ?
C17C C18C H18A 109.7 . . ?
O2C C18C H18B 109.7 . . ?
C17C C18C H18B 109.7 . . ?
H18A C18C H18B 108.2 . . ?
O1C C17C C18C 111.3(3) . . ?
O1C C17C H17A 109.4 . . ?
C18C C17C H17A 109.4 . . ?
O1C C17C H17B 109.4 . . ?
C18C C17C H17B 109.4 . . ?
H17A C17C H17B 108.0 . . ?
C11C C16C O1C 117.7(3) . . ?
C11C C16C C15C 122.0(4) . . ?
O1C C16C C15C 120.0(3) . . ?
C2A C1A C6A 118.9(4) . . ?
C2A C1A C13A 119.6(4) . . ?
C6A C1A C13A 121.5(4) . . ?
C16A O1A C17A 116.8(3) . . ?
C16B O1B C17B 113.5(3) . . ?
C2B C1B C6B 119.4(4) . . ?
C2B C1B C13B 119.2(4) . . ?
C6B C1B C13B 121.3(4) . . ?
C2D C1D C6D 118.9(4) . . ?
C2D C1D C13D 118.5(4) . . ?
C6D C1D C13D 122.6(4) . . ?
C16D O1D C17D 113.3(3) . . ?
C16C O1C C17C 116.7(3) . . ?
C15C C20C C11D 111.4(3) . . ?
C15C C20C H20A 109.4 . . ?
C11D C20C H20A 109.4 . . ?
C15C C20C H20B 109.4 . . ?
C11D C20C H20B 109.4 . . ?
H20A C20C H20B 108.0 . . ?
C1A C2A C3A 121.6(4) . . ?
C1A C2A H2A 119.2 . . ?
C3A C2A H2A 119.2 . . ?
C19A O2A C18A 111.7(4) . . ?
C1B C2B C3B 121.5(5) . . ?
C1B C2B H2B 119.2 . . ?
C3B C2B H2B 119.2 . . ?
C18B O2B C19B 112.6(4) . . ?
C1D C2D C3D 122.4(4) . . ?
C1D C2D H2D 118.8 . . ?
C3D C2D H2D 118.8 . . ?
C19D O2D C18D 111.3(3) . . ?
C18C O2C C19C 111.2(3) . . ?
C4A C3A C2A 120.4(5) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 120.4(5) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C4D C3D C2D 119.4(5) . . ?
C4D C3D H3D 120.3 . . ?
C2D C3D H3D 120.3 . . ?
C4B C3B C2B 120.0(5) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4A C5A C10A 120.1(4) . . ?
C4A C5A C6A 119.5(4) . . ?
C10A C5A C6A 120.2(4) . . ?
C3D C4D C5D 122.3(4) . . ?
C3D C4D H4D 118.9 . . ?
C5D C4D H4D 118.9 . . ?
C3B C4B C5B 121.4(5) . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B H4B 119.3 . . ?
C7A C6A C5A 117.3(4) . . ?
C7A C6A C1A 123.6(4) . . ?
C5A C6A C1A 119.0(4) . . ?
C4D C5D C10D 122.1(5) . . ?
C4D C5D C6D 119.3(4) . . ?
C10D C5D C6D 118.6(5) . . ?
C4B C5B C10B 122.5(5) . . ?
C4B C5B C6B 119.1(5) . . ?
C10B C5B C6B 118.4(5) . . ?
C8A C7A C6A 121.2(4) . . ?
C8A C7A H7A 119.4 . . ?
C6A C7A H7A 119.4 . . ?
C7D C6D C1D 123.4(4) . . ?
C7D C6D C5D 118.9(4) . . ?
C1D C6D C5D 117.7(4) . . ?
C7B C6B C1B 124.1(4) . . ?
C7B C6B C5B 117.4(4) . . ?
C1B C6B C5B 118.5(4) . . ?
C7A C8A C9A 120.7(5) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C8D C7D C6D 120.5(5) . . ?
C8D C7D H7D 119.7 . . ?
C6D C7D H7D 119.7 . . ?
C8B C7B C6B 121.7(4) . . ?
C8B C7B H7B 119.2 . . ?
C6B C7B H7B 119.2 . . ?
C10A C9A C8A 120.5(5) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C7D C8D C9D 119.3(5) . . ?
C7D C8D H8D 120.3 . . ?
C9D C8D H8D 120.3 . . ?
C7B C8B C9B 120.8(5) . . ?
C7B C8B H8B 119.6 . . ?
C9B C8B H8B 119.6 . . ?
C9A C10A C5A 119.9(5) . . ?
C9A C10A H10A 120.1 . . ?
C5A C10A H10A 120.1 . . ?
C10D C9D C8D 122.1(5) . . ?
C10D C9D H9D 118.9 . . ?
C8D C9D H9D 118.9 . . ?
C10B C9B C8B 120.7(5) . . ?
C10B C9B H9B 119.6 . . ?
C8B C9B H9B 119.6 . . ?
C16A C11A C12A 118.4(4) . . ?
C16A C11A C20D 120.3(4) . . ?
C12A C11A C20D 121.2(4) . . ?
C9D C10D C5D 120.5(5) . . ?
C9D C10D H10D 119.7 . . ?
C5D C10D H10D 119.7 . . ?
C9B C10B C5B 120.9(5) . . ?
C9B C10B H10B 119.6 . . ?
C5B C10B H10B 119.6 . . ?
C13A C12A C11A 121.6(4) . . ?
C13A C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 . . ?
C12D C11D C16D 118.0(4) . . ?
C12D C11D C20C 119.4(3) . . ?
C16D C11D C20C 122.6(3) . . ?
C12B C11B C16B 119.0(4) . . ?
C12B C11B C20A 119.6(4) . . ?
C16B C11B C20A 121.4(4) . . ?
C14A C13A C12A 117.6(4) . . ?
C14A C13A C1A 121.7(4) . . ?
C12A C13A C1A 120.7(4) . . ?
C13D C12D C11D 122.5(4) . . ?
C13D C12D H12D 118.7 . . ?
C11D C12D H12D 118.7 . . ?
C11B C12B C13B 122.0(4) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B H12B 119.0 . . ?
C15A C14A C13A 122.8(4) . . ?
C15A C14A H14A 118.6 . . ?
C13A C14A H14A 118.6 . . ?
C12D C13D C14D 118.0(4) . . ?
C12D C13D C1D 120.0(4) . . ?
C14D C13D C1D 121.9(4) . . ?
C14B C13B C12B 117.2(4) . . ?
C14B C13B C1B 121.0(4) . . ?
C12B C13B C1B 121.7(4) . . ?
C14A C15A C16A 117.4(4) . . ?
C14A C15A C20A 120.5(4) . . ?
C16A C15A C20A 122.0(4) . . ?
C15D C14D C13D 121.7(4) . . ?
C15D C14D H14D 119.1 . . ?
C13D C14D H14D 119.1 . . ?
C15B C14B C13B 122.6(4) . . ?
C15B C14B H14B 118.7 . . ?
C13B C14B H14B 118.7 . . ?
C11A C16A O1A 118.2(4) . . ?
C11A C16A C15A 121.9(4) . . ?
O1A C16A C15A 119.5(4) . . ?
C14D C15D C16D 118.7(4) . . ?
C14D C15D C20D 118.9(3) . . ?
C16D C15D C20D 122.4(3) . . ?
C14B C15B C16B 118.2(4) . . ?
C14B C15B C20B 119.4(3) . . ?
C16B C15B C20B 122.4(4) . . ?
O1A C17A C18A 113.0(4) . . ?
O1A C17A H17C 109.0 . . ?
C18A C17A H17C 109.0 . . ?
O1A C17A H17D 109.0 . . ?
C18A C17A H17D 109.0 . . ?
H17C C17A H17D 107.8 . . ?
O1D C16D C11D 119.2(3) . . ?
O1D C16D C15D 119.9(3) . . ?
C11D C16D C15D 120.9(3) . . ?
C11B C16B O1B 119.7(3) . . ?
C11B C16B C15B 120.9(4) . . ?
O1B C16B C15B 119.4(4) . . ?
O2A C18A C17A 106.3(4) . . ?
O2A C18A H18C 110.5 . . ?
C17A C18A H18C 110.5 . . ?
O2A C18A H18D 110.5 . . ?
C17A C18A H18D 110.5 . . ?
H18C C18A H18D 108.7 . . ?
O1D C17D C18D 113.7(3) . . ?
O1D C17D H17E 108.8 . . ?
C18D C17D H17E 108.8 . . ?
O1D C17D H17F 108.8 . . ?
C18D C17D H17F 108.8 . . ?
H17E C17D H17F 107.7 . . ?
O1B C17B C18B 107.8(4) . . ?
O1B C17B H17G 110.1 . . ?
C18B C17B H17G 110.1 . . ?
O1B C17B H17H 110.1 . . ?
C18B C17B H17H 110.1 . . ?
H17G C17B H17H 108.5 . . ?
O2A C19A H19D 109.5 . . ?
O2A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
O2A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O2D C18D C17D 108.3(3) . . ?
O2D C18D H18E 110.0 . . ?
C17D C18D H18E 110.0 . . ?
O2D C18D H18F 110.0 . . ?
C17D C18D H18F 110.0 . . ?
H18E C18D H18F 108.4 . . ?
O2B C18B C17B 109.0(4) . . ?
O2B C18B H18G 109.9 . . ?
C17B C18B H18G 109.9 . . ?
O2B C18B H18H 109.9 . . ?
C17B C18B H18H 109.9 . . ?
H18G C18B H18H 108.3 . . ?
C15A C20A C11B 110.8(3) . . ?
C15A C20A H20C 109.5 . . ?
C11B C20A H20C 109.5 . . ?
C15A C20A H20D 109.5 . . ?
C11B C20A H20D 109.5 . . ?
H20C C20A H20D 108.1 . . ?
O2D C19D H19G 109.5 . . ?
O2D C19D H19H 109.5 . . ?
H19G C19D H19H 109.5 . . ?
O2D C19D H19I 109.5 . . ?
H19G C19D H19I 109.5 . . ?
H19H C19D H19I 109.5 . . ?
C11C C20B C15B 107.5(3) . . ?
C11C C20B H20E 110.2 . . ?
C15B C20B H20E 110.2 . . ?
C11C C20B H20F 110.2 . . ?
C15B C20B H20F 110.2 . . ?
H20E C20B H20F 108.5 . . ?
C11A C20D C15D 110.1(3) . . ?
C11A C20D H20G 109.6 . . ?
C15D C20D H20G 109.6 . . ?
C11A C20D H20H 109.6 . . ?
C15D C20D H20H 109.6 . . ?
H20G C20D H20H 108.2 . . ?
O2B C19B H19J 109.5 . . ?
O2B C19B H19K 109.5 . . ?
H19J C19B H19K 109.5 . . ?
O2B C19B H19L 109.5 . . ?
H19J C19B H19L 109.5 . . ?
H19K C19B H19L 109.5 . . ?
O1S C1S C2S 109.9(4) . . ?
O1S C1S H1S1 109.7 . . ?
C2S C1S H1S1 109.7 . . ?
O1S C1S H1S2 109.7 . . ?
C2S C1S H1S2 109.7 . . ?
H1S1 C1S H1S2 108.2 . . ?
O2S C2S C1S 113.0(4) . . ?
O2S C2S H2S1 109.0 . . ?
C1S C2S H2S1 109.0 . . ?
O2S C2S H2S2 109.0 . . ?
C1S C2S H2S2 109.0 . . ?
H2S1 C2S H2S2 107.8 . . ?
C2S O2S C4S 108.3(4) . . ?
O2S C4S C3S 111.1(4) . . ?
O2S C4S H4S1 109.4 . . ?
C3S C4S H4S1 109.4 . . ?
O2S C4S H4S2 109.4 . . ?
C3S C4S H4S2 109.4 . . ?
H4S1 C4S H4S2 108.0 . . ?
O1S C3S C4S 112.8(4) . . ?
O1S C3S H3S1 109.0 . . ?
C4S C3S H3S1 109.0 . . ?
O1S C3S H3S2 109.0 . . ?
C4S C3S H3S2 109.0 . . ?
H3S1 C3S H3S2 107.8 . . ?
C3S O1S C1S 108.6(4) . . ?
C6S C5S O3S 108.6(7) . . ?
C6S C5S H5S1 110.0 . . ?
O3S C5S H5S1 110.0 . . ?
C6S C5S H5S2 110.0 . . ?
O3S C5S H5S2 110.0 . . ?
H5S1 C5S H5S2 108.3 . . ?
C5S C6S O4S 108.4(8) . . ?
C5S C6S H6S1 110.0 . . ?
O4S C6S H6S1 110.0 . . ?
C5S C6S H6S2 110.0 . . ?
O4S C6S H6S2 110.0 . . ?
H6S1 C6S H6S2 108.4 . . ?
C6S O4S C8S 111.1(7) . . ?
C7S C8S O4S 101.5(7) . . ?
C7S C8S H8S1 111.5 . . ?
O4S C8S H8S1 111.5 . . ?
C7S C8S H8S2 111.5 . . ?
O4S C8S H8S2 111.5 . . ?
H8S1 C8S H8S2 109.3 . . ?
C8S C7S O3S 106.9(8) . . ?
C8S C7S H7S1 110.3 . . ?
O3S C7S H7S1 110.3 . . ?
C8S C7S H7S2 110.3 . . ?
O3S C7S H7S2 110.3 . . ?
H7S1 C7S H7S2 108.6 . . ?
C5S O3S C7S 113.1(8) . . ?
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
C1C C2C 1.370(6) . ?
C1C C6C 1.427(6) . ?
C1C C13C 1.506(5) . ?
C2C C3C 1.397(6) . ?
C2C H2C 0.9500 . ?
C5C C4C 1.418(6) . ?
C5C C10C 1.418(6) . ?
C5C C6C 1.425(6) . ?
C4C C3C 1.363(6) . ?
C4C H4C 0.9500 . ?
C3C H3C 0.9500 . ?
C6C C7C 1.425(6) . ?
C9C C10C 1.351(6) . ?
C9C C8C 1.409(6) . ?
C9C H9C 0.9500 . ?
C8C C7C 1.372(6) . ?
C8C H8C 0.9500 . ?
C7C H7C 0.9500 . ?
C11C C16C 1.383(6) . ?
C11C C12C 1.394(5) . ?
C11C C20B 1.520(5) . ?
C10C H10C 0.9500 . ?
C13C C12C 1.387(6) . ?
C13C C14C 1.393(6) . ?
C12C H12C 0.9500 . ?
C15C C16C 1.394(6) . ?
C15C C14C 1.397(5) . ?
C15C C20C 1.511(6) . ?
C14C H14C 0.9500 . ?
C19C O2C 1.422(5) . ?
C19C H19A 0.9800 . ?
C19C H19B 0.9800 . ?
C19C H19C 0.9800 . ?
C18C O2C 1.417(5) . ?
C18C C17C 1.500(6) . ?
C18C H18A 0.9900 . ?
C18C H18B 0.9900 . ?
C17C O1C 1.434(5) . ?
C17C H17A 0.9900 . ?
C17C H17B 0.9900 . ?
C16C O1C 1.388(4) . ?
C1A C2A 1.376(6) . ?
C1A C6A 1.432(6) . ?
C1A C13A 1.496(6) . ?
O1A C16A 1.385(5) . ?
O1A C17A 1.430(5) . ?
O1B C16B 1.389(5) . ?
O1B C17B 1.438(5) . ?
C1B C2B 1.373(6) . ?
C1B C6B 1.428(6) . ?
C1B C13B 1.484(6) . ?
C1D C2D 1.376(6) . ?
C1D C6D 1.430(6) . ?
C1D C13D 1.494(6) . ?
O1D C16D 1.390(5) . ?
O1D C17D 1.437(5) . ?
C20C C11D 1.516(5) . ?
C20C H20A 0.9900 . ?
C20C H20B 0.9900 . ?
C2A C3A 1.414(7) . ?
C2A H2A 0.9500 . ?
O2A C19A 1.411(6) . ?
O2A C18A 1.427(5) . ?
C2B C3B 1.404(7) . ?
C2B H2B 0.9500 . ?
O2B C18B 1.415(6) . ?
O2B C19B 1.428(6) . ?
C2D C3D 1.408(6) . ?
C2D H2D 0.9500 . ?
O2D C19D 1.419(5) . ?
O2D C18D 1.419(5) . ?
C3A C4A 1.355(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.421(7) . ?
C4A H4A 0.9500 . ?
C3D C4D 1.333(7) . ?
C3D H3D 0.9500 . ?
C3B C4B 1.353(8) . ?
C3B H3B 0.9500 . ?
C5A C10A 1.421(6) . ?
C5A C6A 1.427(6) . ?
C4D C5D 1.396(7) . ?
C4D H4D 0.9500 . ?
C4B C5B 1.406(8) . ?
C4B H4B 0.9500 . ?
C6A C7A 1.409(6) . ?
C5D C10D 1.404(7) . ?
C5D C6D 1.451(6) . ?
C5B C10B 1.430(8) . ?
C5B C6B 1.431(6) . ?
C7A C8A 1.375(6) . ?
C7A H7A 0.9500 . ?
C6D C7D 1.406(6) . ?
C6B C7B 1.415(6) . ?
C8A C9A 1.396(7) . ?
C8A H8A 0.9500 . ?
C7D C8D 1.378(6) . ?
C7D H7D 0.9500 . ?
C7B C8B 1.360(6) . ?
C7B H7B 0.9500 . ?
C9A C10A 1.360(7) . ?
C9A H9A 0.9500 . ?
C8D C9D 1.411(7) . ?
C8D H8D 0.9500 . ?
C8B C9B 1.376(7) . ?
C8B H8B 0.9500 . ?
C10A H10A 0.9500 . ?
C9D C10D 1.346(7) . ?
C9D H9D 0.9500 . ?
C9B C10B 1.353(8) . ?
C9B H9B 0.9500 . ?
C11A C16A 1.383(6) . ?
C11A C12A 1.399(6) . ?
C11A C20D 1.510(5) . ?
C10D H10D 0.9500 . ?
C10B H10B 0.9500 . ?
C12A C13A 1.396(6) . ?
C12A H12A 0.9500 . ?
C11D C12D 1.388(5) . ?
C11D C16D 1.403(5) . ?
C11B C12B 1.382(6) . ?
C11B C16B 1.388(6) . ?
C11B C20A 1.531(5) . ?
C13A C14A 1.394(6) . ?
C12D C13D 1.385(6) . ?
C12D H12D 0.9500 . ?
C12B C13B 1.396(6) . ?
C12B H12B 0.9500 . ?
C14A C15A 1.388(6) . ?
C14A H14A 0.9500 . ?
C13D C14D 1.397(5) . ?
C13B C14B 1.396(6) . ?
C15A C16A 1.405(6) . ?
C15A C20A 1.505(6) . ?
C14D C15D 1.384(6) . ?
C14D H14D 0.9500 . ?
C14B C15B 1.378(6) . ?
C14B H14B 0.9500 . ?
C15D C16D 1.404(6) . ?
C15D C20D 1.520(5) . ?
C15B C16B 1.403(6) . ?
C15B C20B 1.521(6) . ?
C17A C18A 1.492(6) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C17D C18D 1.502(6) . ?
C17D H17E 0.9900 . ?
C17D H17F 0.9900 . ?
C17B C18B 1.501(6) . ?
C17B H17G 0.9900 . ?
C17B H17H 0.9900 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18D H18E 0.9900 . ?
C18D H18F 0.9900 . ?
C18B H18G 0.9900 . ?
C18B H18H 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C19D H19G 0.9800 . ?
C19D H19H 0.9800 . ?
C19D H19I 0.9800 . ?
C20B H20E 0.9900 . ?
C20B H20F 0.9900 . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
C19B H19J 0.9800 . ?
C19B H19K 0.9800 . ?
C19B H19L 0.9800 . ?
C1S O1S 1.455(6) . ?
C1S C2S 1.465(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S O2S 1.406(6) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O2S C4S 1.441(6) . ?
C4S C3S 1.452(7) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C3S O1S 1.437(6) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C5S C6S 1.357(10) . ?
C5S O3S 1.379(9) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S O4S 1.405(10) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
O4S C8S 1.571(9) . ?
C8S C7S 1.421(10) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C7S O3S 1.524(10) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342072
