#------------------------------------------------------------------------------
#$Date: 2022-05-24 00:53:29 +0300 (Tue, 24 May 2022) $
#$Revision: 275614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130138.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_7130138
loop_
_publ_author_name
'Volla, Chandra'
'Nair, Akshay Murali'
'Halder, Indranil'
_publ_section_title
;
 A Metal-free Four-component Sulfonylation, Giese Cyclization,
 Selenylation Cascade via Insertion of Sulfur Dioxide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02315F
_journal_year                    2022
_chemical_formula_moiety         'C33 H34 O5 S Se'
_chemical_formula_sum            'C33 H34 O5 S Se'
_chemical_formula_weight         621.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-09-15
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.641(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9080(18)
_cell_length_b                   20.656(4)
_cell_length_c                   14.699(2)
_cell_measurement_reflns_used    1321
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.351
_cell_measurement_theta_min      2.438
_cell_volume                     2896.9(9)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1091 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.8366.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0560
_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)+(0.0552P)²+2.2791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4203
_reflns_number_total             7164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02315f2.cif
_cod_data_source_block           cmrv_an_8_2_8
_cod_original_cell_volume        2897.0(8)
_cod_database_code               7130138
_shelx_shelxl_version_number     2018/3
_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_max   0.959
_shelx_estimated_absorpt_t_min   0.570
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Se1 Se 0.72475(4) 0.58281(2) 0.27730(3) 0.03395(14) Uani 1 1 d . . . . .
S1 S 0.65909(10) 0.78432(5) 0.47570(6) 0.0245(2) Uani 1 1 d . . . . .
O1 O 0.8264(3) 0.72844(14) 0.26736(17) 0.0299(6) Uani 1 1 d . . . . .
O2 O 0.4230(3) 1.04180(14) 0.35453(19) 0.0365(7) Uani 1 1 d . . . . .
O3 O 0.8016(3) 0.79459(13) 0.53082(17) 0.0317(6) Uani 1 1 d . . . . .
O4 O 0.5652(3) 0.74902(13) 0.51763(17) 0.0314(6) Uani 1 1 d . . . . .
O5 O 0.5203(3) 0.57603(13) 0.03832(19) 0.0378(7) Uani 1 1 d . . . . .
C1 C 0.3787(8) 0.9782(4) 0.1191(4) 0.099(2) Uani 1 1 d . . . . .
H1A H 0.459432 1.004153 0.147361 0.148 Uiso 1 1 calc GR . . . .
H1B H 0.310085 0.983449 0.153843 0.148 Uiso 1 1 calc GR . . . .
H1C H 0.339411 0.991639 0.054869 0.148 Uiso 1 1 calc GR . . . .
C2 C 0.4181(9) 0.9130(3) 0.1208(4) 0.094(3) Uani 1 1 d . . . . .
H2A H 0.335478 0.887102 0.093355 0.113 Uiso 1 1 calc R . . . .
H2B H 0.454874 0.899521 0.186054 0.113 Uiso 1 1 calc R . . . .
C3 C 0.5333(5) 0.8984(2) 0.0652(3) 0.0468(12) Uani 1 1 d . . . . .
H3A H 0.495574 0.909277 -0.001037 0.056 Uiso 1 1 calc R . . . .
H3B H 0.615230 0.925225 0.090551 0.056 Uiso 1 1 calc R . . . .
C4 C 0.5752(5) 0.8280(2) 0.0743(3) 0.0361(10) Uani 1 1 d . . . . .
H4A H 0.617249 0.816909 0.023895 0.043 Uiso 1 1 calc R . . . .
H4B H 0.491872 0.801684 0.066593 0.043 Uiso 1 1 calc R . . . .
C5 C 0.6789(4) 0.8120(2) 0.1694(2) 0.0307(9) Uani 1 1 d . . . . .
H5A H 0.643087 0.829529 0.219496 0.037 Uiso 1 1 calc R . . . .
H5B H 0.767179 0.833412 0.172588 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7066(4) 0.7394(2) 0.1873(2) 0.0262(9) Uani 1 1 d . . . . .
C7 C 0.8146(4) 0.7585(2) 0.3519(2) 0.0276(9) Uani 1 1 d . . . . .
H7A H 0.830362 0.804639 0.348358 0.033 Uiso 1 1 calc R . . . .
H7B H 0.886489 0.741387 0.405028 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6713(4) 0.74723(17) 0.3686(2) 0.0205(8) Uani 1 1 d . . . . .
C9 C 0.5862(4) 0.86056(18) 0.4381(2) 0.0227(8) Uani 1 1 d . . . . .
C10 C 0.6718(4) 0.9125(2) 0.4308(3) 0.0301(9) Uani 1 1 d . . . . .
H10 H 0.768431 0.906831 0.445619 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6145(4) 0.9721(2) 0.4018(3) 0.0314(9) Uani 1 1 d . . . . .
H11 H 0.672061 1.006803 0.397075 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4693(4) 0.9804(2) 0.3796(3) 0.0282(9) Uani 1 1 d . . . . .
C13 C 0.2744(4) 1.0535(2) 0.3323(3) 0.0392(10) Uani 1 1 d . . . . .
H13A H 0.227668 1.028911 0.277467 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.256342 1.098771 0.319961 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.240079 1.040656 0.384778 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.4662(5) 0.3956(2) 0.3062(4) 0.0524(13) Uani 1 1 d . . . . .
H14 H 0.416894 0.358469 0.313118 0.063 Uiso 1 1 calc R . . . .
C15 C 0.4929(5) 0.4095(2) 0.2203(4) 0.0458(12) Uani 1 1 d . . . . .
H15 H 0.460034 0.381811 0.169224 0.055 Uiso 1 1 calc R . . . .
C16 C 0.5683(4) 0.4644(2) 0.2103(3) 0.0364(10) Uani 1 1 d . . . . .
H16 H 0.586984 0.472997 0.152766 0.044 Uiso 1 1 calc R . . . .
C17 C 0.6160(4) 0.5064(2) 0.2857(3) 0.0320(9) Uani 1 1 d . . . . .
C18 C 0.5886(5) 0.4925(2) 0.3714(3) 0.0447(12) Uani 1 1 d . . . . .
H18 H 0.620385 0.520210 0.422680 0.054 Uiso 1 1 calc R . . . .
C19 C 0.5131(6) 0.4371(3) 0.3804(4) 0.0552(14) Uani 1 1 d . . . . .
H19 H 0.494435 0.428104 0.437809 0.066 Uiso 1 1 calc R . . . .
C20 C 0.5734(4) 0.63182(18) 0.1870(2) 0.0253(8) Uani 1 1 d . . . . .
H20 H 0.482483 0.615372 0.191097 0.030 Uiso 1 1 calc R . . . .
C21 C 0.5799(4) 0.70504(17) 0.2066(2) 0.0215(8) Uani 1 1 d . . . . .
H21 H 0.497411 0.723482 0.161512 0.026 Uiso 1 1 calc R . . . .
C22 C 0.3827(4) 0.9281(2) 0.3844(3) 0.0303(9) Uani 1 1 d . . . . .
H22 H 0.285884 0.933418 0.368201 0.036 Uiso 1 1 calc R . . . .
C23 C 0.4417(4) 0.86796(19) 0.4137(2) 0.0256(8) Uani 1 1 d . . . . .
H23 H 0.384468 0.832813 0.416852 0.031 Uiso 1 1 calc R . . . .
C24 C 0.5634(4) 0.72102(17) 0.3044(2) 0.0196(7) Uani 1 1 d . . . . .
C25 C 0.4226(4) 0.70551(18) 0.3163(2) 0.0211(8) Uani 1 1 d . . . . .
C26 C 0.4078(4) 0.65871(19) 0.3815(2) 0.0264(9) Uani 1 1 d . . . . .
H26 H 0.486903 0.638579 0.419657 0.032 Uiso 1 1 calc R . . . .
C27 C 0.2751(4) 0.6419(2) 0.3897(3) 0.0329(10) Uani 1 1 d . . . . .
H27 H 0.266317 0.611091 0.433911 0.039 Uiso 1 1 calc R . . . .
C28 C 0.1568(4) 0.6709(2) 0.3324(3) 0.0339(10) Uani 1 1 d . . . . .
H28 H 0.068491 0.659239 0.337432 0.041 Uiso 1 1 calc R . . . .
C29 C 0.1701(4) 0.7176(2) 0.2670(3) 0.0295(9) Uani 1 1 d . . . . .
H29 H 0.090685 0.737584 0.228829 0.035 Uiso 1 1 calc R . . . .
C30 C 0.3025(4) 0.73441(19) 0.2589(2) 0.0249(8) Uani 1 1 d . . . . .
H30 H 0.310877 0.765243 0.214626 0.030 Uiso 1 1 calc R . . . .
C31 C 0.7507(4) 0.7098(2) 0.1054(3) 0.0364(10) Uani 1 1 d . . . . .
H31 H 0.820939 0.730396 0.085155 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6952(4) 0.6564(2) 0.0610(3) 0.0379(11) Uani 1 1 d . . . . .
H32 H 0.725174 0.642646 0.009435 0.045 Uiso 1 1 calc R . . . .
C33 C 0.5888(4) 0.6179(2) 0.0892(3) 0.0296(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C17 Se1 C20 97.22(16) . . ?
O3 S1 O4 118.71(16) . . ?
O3 S1 C8 105.66(16) . . ?
O3 S1 C9 107.58(17) . . ?
O4 S1 C8 111.37(16) . . ?
O4 S1 C9 109.23(17) . . ?
C9 S1 C8 103.11(16) . . ?
C7 O1 C6 113.6(3) . . ?
C12 O2 C13 117.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.9(6) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.6(4) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.0(3) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C4 C5 C6 114.4(3) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
O1 C6 C5 111.2(3) . . ?
O1 C6 C21 108.1(3) . . ?
O1 C6 C31 103.6(3) . . ?
C21 C6 C5 111.5(3) . . ?
C31 C6 C5 109.5(3) . . ?
C31 C6 C21 112.7(3) . . ?
O1 C7 H7A 109.2 . . ?
O1 C7 H7B 109.2 . . ?
O1 C7 C8 112.0(3) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 S1 111.4(2) . . ?
C24 C8 S1 124.5(3) . . ?
C24 C8 C7 123.4(3) . . ?
C10 C9 S1 120.5(3) . . ?
C23 C9 S1 119.2(3) . . ?
C23 C9 C10 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
O2 C12 C11 115.2(4) . . ?
O2 C12 C22 124.5(4) . . ?
C22 C12 C11 120.2(4) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 120.3 . . ?
C19 C14 H14 120.3 . . ?
C19 C14 C15 119.3(5) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 Se1 122.4(3) . . ?
C16 C17 C18 119.3(4) . . ?
C18 C17 Se1 118.3(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.0(5) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
Se1 C20 H20 108.8 . . ?
C21 C20 Se1 112.9(2) . . ?
C21 C20 H20 108.8 . . ?
C33 C20 Se1 106.7(2) . . ?
C33 C20 H20 108.8 . . ?
C33 C20 C21 110.7(3) . . ?
C6 C21 C20 114.6(3) . . ?
C6 C21 H21 105.7 . . ?
C20 C21 H21 105.7 . . ?
C24 C21 C6 112.0(3) . . ?
C24 C21 C20 112.3(3) . . ?
C24 C21 H21 105.7 . . ?
C12 C22 H22 120.2 . . ?
C23 C22 C12 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C9 C23 C22 119.8(4) . . ?
C9 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C8 C24 C21 119.1(3) . . ?
C8 C24 C25 126.9(3) . . ?
C25 C24 C21 114.0(3) . . ?
C26 C25 C24 120.4(3) . . ?
C30 C25 C24 120.7(3) . . ?
C30 C25 C26 118.8(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C6 C31 H31 118.1 . . ?
C32 C31 C6 123.9(4) . . ?
C32 C31 H31 118.1 . . ?
C31 C32 H32 118.4 . . ?
C31 C32 C33 123.2(3) . . ?
C33 C32 H32 118.4 . . ?
O5 C33 C20 122.3(4) . . ?
O5 C33 C32 122.2(3) . . ?
C32 C33 C20 115.5(3) . . ?
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
Se1 C17 1.934(4) . ?
Se1 C20 1.990(4) . ?
S1 O3 1.442(3) . ?
S1 O4 1.444(3) . ?
S1 C8 1.784(3) . ?
S1 C9 1.759(4) . ?
O1 C6 1.446(4) . ?
O1 C7 1.422(4) . ?
O2 C12 1.366(5) . ?
O2 C13 1.440(5) . ?
O5 C33 1.223(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.401(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.602(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.508(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.531(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.535(6) . ?
C6 C21 1.533(5) . ?
C6 C31 1.515(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(5) . ?
C8 C24 1.335(5) . ?
C9 C10 1.389(5) . ?
C9 C23 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(5) . ?
C12 C22 1.393(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.387(7) . ?
C14 C19 1.366(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(6) . ?
C17 C18 1.388(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
C20 C21 1.538(5) . ?
C20 C33 1.513(5) . ?
C21 H21 0.9800 . ?
C21 C24 1.526(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.488(5) . ?
C25 C26 1.396(5) . ?
C25 C30 1.394(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.323(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.467(6) . ?
