#------------------------------------------------------------------------------
#$Date: 2020-05-17 02:33:33 +0300 (Sun, 17 May 2020) $
#$Revision: 252123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/83/4038384.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_4038384
loop_
_publ_author_name
'Chang, Meng-Yang'
'Tsai, Yu-Lin'
'Chen, Hsing-Yin'
_publ_section_title
;
 CuBr₂-Mediated One-Pot Synthesis of Sulfonyl
 9-Fluorenylidenes.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00035
_journal_year                    2020
_chemical_formula_sum            'C24 H22 O6 S'
_chemical_formula_weight         438.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                107.146(3)
_cell_angle_beta                 97.160(3)
_cell_angle_gamma                95.193(3)
_cell_formula_units_Z            4
_cell_length_a                   12.1394(8)
_cell_length_b                   12.8311(9)
_cell_length_c                   16.4085(12)
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4105
_cell_measurement_theta_min      2.4305
_cell_volume                     2401.3(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30022
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.466
_diffrn_reflns_theta_min         1.315
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0669
_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)+(0.0630P)²+4.1609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6170
_reflns_number_total             9234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00035_si_001.cif
_cod_data_source_block           180905lt_0m_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4038384
_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.
;
_shelxl_version_number           2014/6
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8938(3) 0.9001(3) 0.3276(2) 0.0218(8) Uani 1 1 d . . . . .
C2 C 0.9980(3) 0.8990(4) 0.3713(3) 0.0322(10) Uani 1 1 d . . . . .
H2 H 1.0220 0.9487 0.4279 0.039 Uiso 1 1 calc R U . . .
C3 C 1.0676(3) 0.8267(4) 0.3338(3) 0.0334(10) Uani 1 1 d . . . . .
H3 H 1.1388 0.8254 0.3647 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0335(3) 0.7559(3) 0.2507(2) 0.0269(9) Uani 1 1 d . . . . .
C5 C 0.9287(3) 0.7565(3) 0.2060(2) 0.0292(9) Uani 1 1 d . . . . .
H5 H 0.9055 0.7081 0.1489 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8586(3) 0.8273(3) 0.2448(2) 0.0265(9) Uani 1 1 d . . . . .
H6 H 0.7860 0.8266 0.2151 0.032 Uiso 1 1 calc R U . . .
C7 C 1.2049(4) 0.6773(5) 0.2528(3) 0.0540(15) Uani 1 1 d . . . . .
H7A H 1.2496 0.7502 0.2729 0.081 Uiso 1 1 calc R U . . .
H7B H 1.2441 0.6253 0.2140 0.081 Uiso 1 1 calc R U . . .
H7C H 1.1940 0.6522 0.3025 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7594(3) 0.9330(3) 0.4516(2) 0.0226(8) Uani 1 1 d . . . . .
H8 H 0.7795 0.8623 0.4486 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6980(3) 0.9764(3) 0.5129(2) 0.0185(8) Uani 1 1 d . . . . .
C10 C 0.6592(3) 0.9184(3) 0.5721(2) 0.0193(8) Uani 1 1 d . . . . .
C11 C 0.6797(3) 0.8169(3) 0.5816(2) 0.0185(8) Uani 1 1 d . . . . .
C12 C 0.6299(3) 0.7806(3) 0.6424(2) 0.0220(8) Uani 1 1 d . . . . .
C13 C 0.5605(3) 0.8441(3) 0.6929(2) 0.0232(8) Uani 1 1 d . . . . .
C14 C 0.5401(3) 0.9453(3) 0.6835(2) 0.0219(8) Uani 1 1 d . . . . .
H14 H 0.4929 0.9889 0.7173 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5910(3) 0.9810(3) 0.6232(2) 0.0204(8) Uani 1 1 d . . . . .
C16 C 0.5832(3) 1.0827(3) 0.6006(2) 0.0209(8) Uani 1 1 d . . . . .
C17 C 0.5235(3) 1.1692(3) 0.6317(2) 0.0224(8) Uani 1 1 d . . . . .
H17 H 0.4786 1.1688 0.6751 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5308(3) 1.2566(3) 0.5979(2) 0.0270(9) Uani 1 1 d . . . . .
H18 H 0.4906 1.3167 0.6186 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5964(3) 1.2568(3) 0.5343(2) 0.0273(9) Uani 1 1 d . . . . .
H19 H 0.6012 1.3176 0.5125 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6550(3) 1.1692(3) 0.5019(2) 0.0230(8) Uani 1 1 d . . . . .
H20 H 0.6988 1.1695 0.4579 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6485(3) 1.0819(3) 0.5349(2) 0.0205(8) Uani 1 1 d . . . . .
C22 C 0.8552(4) 0.7537(4) 0.5717(3) 0.0434(12) Uani 1 1 d . . . . .
H22A H 0.8940 0.8292 0.5908 0.065 Uiso 1 1 calc R U . . .
H22B H 0.8956 0.7060 0.5308 0.065 Uiso 1 1 calc R U . . .
H22C H 0.8524 0.7273 0.6218 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5788(4) 0.5893(3) 0.5990(3) 0.0375(11) Uani 1 1 d . . . . .
H23A H 0.5017 0.5978 0.6087 0.056 Uiso 1 1 calc R U . . .
H23B H 0.5994 0.5225 0.6108 0.056 Uiso 1 1 calc R U . . .
H23C H 0.5847 0.5835 0.5388 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4515(5) 0.8690(4) 0.8062(3) 0.0508(14) Uani 1 1 d . . . . .
H24A H 0.4971 0.9396 0.8383 0.076 Uiso 1 1 calc R U . . .
H24B H 0.4278 0.8322 0.8469 0.076 Uiso 1 1 calc R U . . .
H24C H 0.3853 0.8817 0.7716 0.076 Uiso 1 1 calc R U . . .
C25 C 0.8070(3) 0.1517(3) 0.9317(2) 0.0204(8) Uani 1 1 d . . . . .
C26 C 0.9143(3) 0.1388(3) 0.9653(2) 0.0227(8) Uani 1 1 d . . . . .
H26 H 0.9456 0.1794 1.0233 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9755(3) 0.0672(3) 0.9149(2) 0.0216(8) Uani 1 1 d . . . . .
H27 H 1.0484 0.0581 0.9382 0.026 Uiso 1 1 calc R U . . .
C28 C 0.9301(3) 0.0087(3) 0.8303(2) 0.0240(9) Uani 1 1 d . . . . .
C29 C 0.8235(3) 0.0231(3) 0.7963(3) 0.0288(9) Uani 1 1 d . . . . .
H29 H 0.7929 -0.0165 0.7380 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7623(3) 0.0937(3) 0.8464(3) 0.0287(9) Uani 1 1 d . . . . .
H30 H 0.6897 0.1030 0.8228 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0902(4) -0.0853(4) 0.8058(3) 0.0362(11) Uani 1 1 d . . . . .
H31A H 1.1416 -0.0162 0.8258 0.054 Uiso 1 1 calc R U . . .
H31B H 1.1179 -0.1382 0.7591 0.054 Uiso 1 1 calc R U . . .
H31C H 1.0858 -0.1154 0.8539 0.054 Uiso 1 1 calc R U . . .
C32 C 0.7485(3) 0.3640(3) 0.9852(2) 0.0217(8) Uani 1 1 d . . . . .
H32 H 0.7995 0.3731 0.9476 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7013(3) 0.4521(3) 1.0235(2) 0.0173(8) Uani 1 1 d . . . . .
C34 C 0.7218(3) 0.5605(3) 1.0100(2) 0.0193(8) Uani 1 1 d . . . . .
C35 C 0.7939(3) 0.6002(3) 0.9623(2) 0.0187(8) Uani 1 1 d . . . . .
C36 C 0.7922(3) 0.7067(3) 0.9583(2) 0.0192(8) Uani 1 1 d . . . . .
C37 C 0.7217(3) 0.7754(3) 1.0035(2) 0.0206(8) Uani 1 1 d . . . . .
C38 C 0.6502(3) 0.7378(3) 1.0523(2) 0.0203(8) Uani 1 1 d . . . . .
H38 H 0.6020 0.7839 1.0827 0.024 Uiso 1 1 calc R U . . .
C39 C 0.6521(3) 0.6311(3) 1.0548(2) 0.0194(8) Uani 1 1 d . . . . .
C40 C 0.5871(3) 0.5719(3) 1.1009(2) 0.0195(8) Uani 1 1 d . . . . .
C41 C 0.5092(3) 0.6063(3) 1.1546(2) 0.0243(9) Uani 1 1 d . . . . .
H41 H 0.4894 0.6786 1.1658 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4603(3) 0.5327(3) 1.1918(2) 0.0254(9) Uani 1 1 d . . . . .
H42 H 0.4064 0.5550 1.2285 0.030 Uiso 1 1 calc R U . . .
C43 C 0.4896(3) 0.4276(3) 1.1759(2) 0.0262(9) Uani 1 1 d . . . . .
H43 H 0.4567 0.3790 1.2028 0.031 Uiso 1 1 calc R U . . .
C44 C 0.5667(3) 0.3925(3) 1.1210(2) 0.0237(9) Uani 1 1 d . . . . .
H44 H 0.5849 0.3196 1.1093 0.028 Uiso 1 1 calc R U . . .
C45 C 0.6168(3) 0.4641(3) 1.0835(2) 0.0192(8) Uani 1 1 d . . . . .
C46 C 0.9745(3) 0.5676(3) 0.9215(3) 0.0316(10) Uani 1 1 d . . . . .
H46A H 0.9820 0.6047 0.8777 0.047 Uiso 1 1 calc R U . . .
H46B H 1.0177 0.5053 0.9109 0.047 Uiso 1 1 calc R U . . .
H46C H 1.0029 0.6195 0.9790 0.047 Uiso 1 1 calc R U . . .
C47 C 0.8038(4) 0.7294(4) 0.8231(3) 0.0331(10) Uani 1 1 d . . . . .
H47A H 0.7821 0.6503 0.7941 0.050 Uiso 1 1 calc R U . . .
H47B H 0.8542 0.7594 0.7909 0.050 Uiso 1 1 calc R U . . .
H47C H 0.7367 0.7666 0.8257 0.050 Uiso 1 1 calc R U . . .
C48 C 0.6495(4) 0.9456(3) 1.0326(3) 0.0420(12) Uani 1 1 d . . . . .
H48A H 0.5730 0.9086 1.0090 0.063 Uiso 1 1 calc R U . . .
H48B H 0.6592 1.0158 1.0203 0.063 Uiso 1 1 calc R U . . .
H48C H 0.6630 0.9591 1.0952 0.063 Uiso 1 1 calc R U . . .
O1 O 0.8738(2) 1.0967(2) 0.42256(17) 0.0296(7) Uani 1 1 d . . . . .
O2 O 0.7136(2) 0.9909(2) 0.31228(17) 0.0320(7) Uani 1 1 d . . . . .
O3 O 1.0972(2) 0.6836(2) 0.20709(18) 0.0388(8) Uani 1 1 d . . . . .
O4 O 0.7434(2) 0.7516(2) 0.53042(16) 0.0258(6) Uani 1 1 d . . . . .
O5 O 0.6527(2) 0.6825(2) 0.65512(16) 0.0272(6) Uani 1 1 d . . . . .
O6 O 0.5164(2) 0.8007(2) 0.75022(17) 0.0330(7) Uani 1 1 d . . . . .
O7 O 0.7654(2) 0.2411(2) 1.08631(17) 0.0314(7) Uani 1 1 d . . . . .
O8 O 0.6093(2) 0.1882(2) 0.96445(19) 0.0333(7) Uani 1 1 d . . . . .
O9 O 0.9815(2) -0.0650(2) 0.77489(17) 0.0301(7) Uani 1 1 d . . . . .
O10 O 0.8584(2) 0.5283(2) 0.91682(16) 0.0228(6) Uani 1 1 d . . . . .
O11 O 0.8604(2) 0.7465(2) 0.90965(16) 0.0239(6) Uani 1 1 d . . . . .
O12 O 0.7277(2) 0.8771(2) 0.99342(18) 0.0292(7) Uani 1 1 d . . . . .
S1 S 0.80660(8) 0.99257(8) 0.37652(6) 0.0235(2) Uani 1 1 d . . . . .
S2 S 0.72485(8) 0.23307(8) 0.99805(6) 0.0231(2) 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'
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
C2 C1 C6 119.8(4) . . ?
C2 C1 S1 119.8(3) . . ?
C6 C1 S1 120.4(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
O3 C4 C3 124.2(4) . . ?
O3 C4 C5 115.6(3) . . ?
C3 C4 C5 120.2(4) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 S1 127.2(3) . . ?
C9 C8 H8 116.4 . . ?
S1 C8 H8 116.4 . . ?
C8 C9 C10 123.4(3) . . ?
C8 C9 C21 131.6(3) . . ?
C10 C9 C21 104.9(3) . . ?
C15 C10 C11 119.7(3) . . ?
C15 C10 C9 109.5(3) . . ?
C11 C10 C9 130.8(3) . . ?
O4 C11 C12 120.1(3) . . ?
O4 C11 C10 121.2(3) . . ?
C12 C11 C10 118.7(3) . . ?
O5 C12 C11 119.5(3) . . ?
O5 C12 C13 119.4(3) . . ?
C11 C12 C13 121.0(3) . . ?
O6 C13 C14 123.6(3) . . ?
O6 C13 C12 116.1(3) . . ?
C14 C13 C12 120.3(3) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C10 C15 C14 122.1(3) . . ?
C10 C15 C16 108.9(3) . . ?
C14 C15 C16 129.0(3) . . ?
C17 C16 C21 121.0(3) . . ?
C17 C16 C15 130.6(3) . . ?
C21 C16 C15 108.4(3) . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C16 119.9(3) . . ?
C20 C21 C9 131.8(3) . . ?
C16 C21 C9 108.3(3) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.7(3) . . ?
C30 C25 S2 119.7(3) . . ?
C26 C25 S2 120.4(3) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
O9 C28 C27 125.0(3) . . ?
O9 C28 C29 115.2(3) . . ?
C27 C28 C29 119.9(3) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
O9 C31 H31A 109.5 . . ?
O9 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O9 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 S2 125.9(3) . . ?
C33 C32 H32 117.0 . . ?
S2 C32 H32 117.0 . . ?
C32 C33 C34 124.4(3) . . ?
C32 C33 C45 130.1(3) . . ?
C34 C33 C45 105.4(3) . . ?
C35 C34 C39 118.9(3) . . ?
C35 C34 C33 131.9(3) . . ?
C39 C34 C33 109.2(3) . . ?
O10 C35 C36 122.9(3) . . ?
O10 C35 C34 117.7(3) . . ?
C36 C35 C34 119.3(3) . . ?
O11 C36 C35 120.3(3) . . ?
O11 C36 C37 119.0(3) . . ?
C35 C36 C37 120.7(3) . . ?
O12 C37 C38 124.5(3) . . ?
O12 C37 C36 114.6(3) . . ?
C38 C37 C36 120.9(3) . . ?
C39 C38 C37 117.7(3) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C38 C39 C34 122.5(3) . . ?
C38 C39 C40 128.8(3) . . ?
C34 C39 C40 108.6(3) . . ?
C41 C40 C45 121.0(3) . . ?
C41 C40 C39 130.5(3) . . ?
C45 C40 C39 108.5(3) . . ?
C40 C41 C42 118.7(3) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C40 119.1(3) . . ?
C44 C45 C33 132.6(3) . . ?
C40 C45 C33 108.3(3) . . ?
O10 C46 H46A 109.5 . . ?
O10 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O10 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 C47 H47A 109.5 . . ?
O11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O12 C48 H48A 109.5 . . ?
O12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C4 O3 C7 117.1(3) . . ?
C11 O4 C22 114.4(3) . . ?
C12 O5 C23 113.3(3) . . ?
C13 O6 C24 116.1(3) . . ?
C28 O9 C31 118.2(3) . . ?
C35 O10 C46 117.7(3) . . ?
C36 O11 C47 111.8(3) . . ?
C37 O12 C48 115.8(3) . . ?
O2 S1 O1 118.05(17) . . ?
O2 S1 C1 108.32(17) . . ?
O1 S1 C1 108.69(17) . . ?
O2 S1 C8 109.55(17) . . ?
O1 S1 C8 108.88(17) . . ?
C1 S1 C8 102.17(18) . . ?
O7 S2 O8 117.54(18) . . ?
O7 S2 C25 108.25(17) . . ?
O8 S2 C25 107.42(17) . . ?
O7 S2 C32 108.89(17) . . ?
O8 S2 C32 108.56(17) . . ?
C25 S2 C32 105.53(17) . . ?
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
C1 C2 1.377(5) . ?
C1 C6 1.391(5) . ?
C1 S1 1.747(4) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 O3 1.359(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O3 1.446(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.345(5) . ?
C8 S1 1.755(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.483(5) . ?
C9 C21 1.496(5) . ?
C10 C15 1.390(5) . ?
C10 C11 1.397(5) . ?
C11 O4 1.368(4) . ?
C11 C12 1.396(5) . ?
C12 O5 1.381(4) . ?
C12 C13 1.401(5) . ?
C13 O6 1.363(4) . ?
C13 C14 1.393(5) . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.466(5) . ?
C16 C17 1.386(5) . ?
C16 C21 1.414(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C22 O4 1.433(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O5 1.427(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O6 1.436(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.390(5) . ?
C25 C26 1.394(5) . ?
C25 S2 1.749(4) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 O9 1.361(4) . ?
C28 C29 1.394(5) . ?
C29 C30 1.372(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O9 1.428(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.338(5) . ?
C32 S2 1.757(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.478(5) . ?
C33 C45 1.495(5) . ?
C34 C35 1.400(5) . ?
C34 C39 1.406(5) . ?
C35 O10 1.376(4) . ?
C35 C36 1.389(5) . ?
C36 O11 1.383(4) . ?
C36 C37 1.404(5) . ?
C37 O12 1.359(4) . ?
C37 C38 1.397(5) . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.466(5) . ?
C40 C41 1.386(5) . ?
C40 C45 1.417(5) . ?
C41 C42 1.394(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(5) . ?
C44 H44 0.9500 . ?
C46 O10 1.438(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O11 1.442(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O12 1.434(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O1 S1 1.440(3) . ?
O2 S1 1.439(3) . ?
O7 S2 1.441(3) . ?
O8 S2 1.441(3) . ?
