#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:12:22 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060814.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_7060814
loop_
_publ_author_name
'Chung, Duy T. M.'
'Tran, Phuong Vy'
'Chau Nguyen, Khiem'
'Wang, Pengzhi'
'Lindsey, Jonathan S.'
_publ_section_title
;
 Synthesis of model bacteriochlorophylls containing substituents of native
 rings A, C and E
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13302
_journal_page_last               13316
_journal_paper_doi               10.1039/D1NJ02469H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H34 N2 O10 S'
_chemical_formula_sum            'C26 H34 N2 O10 S'
_chemical_formula_weight         566.61
_chemical_name_common            DC-006
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.8250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.6209(10)
_cell_length_b                   12.7399(4)
_cell_length_c                   16.3799(6)
_cell_measurement_reflns_used    809
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      21.7238
_cell_measurement_theta_min      2.0473
_cell_volume                     5516.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection
'Bruker Instrument Service, BIS, v.6.2.10 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT, VERSION 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98657
_diffrn_reflns_theta_full        32.04
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         2.46
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
(Bruker AXS Inc., 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         9585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0383
_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)+(0.0426P)²+4.6318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                7757
_reflns_number_total             9585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02469h2.cif
_cod_data_source_block           rs052
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060813--7060817.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060814
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.26738(2) 0.58474(2) 0.51809(2) 0.01552(6) Uani d . . . 1 . .
O O1 0.43587(3) 0.81590(8) 0.47548(6) 0.02729(19) Uani d . . . 1 . .
O O2 0.51633(3) 0.89428(8) 0.66929(6) 0.0284(2) Uani d . . . 1 . .
O O3 0.45916(3) 1.01961(7) 0.59494(6) 0.02333(17) Uani d . . . 1 . .
O O4 0.21558(4) 0.82282(7) 0.21141(6) 0.02789(19) Uani d . . . 1 . .
O O5 0.25074(4) 0.70606(8) 0.16302(7) 0.0302(2) Uani d . . . 1 . .
O O6 0.12160(3) 0.75104(7) 0.25819(5) 0.02098(16) Uani d . . . 1 . .
O O7 0.04826(3) 0.88276(8) 0.16671(6) 0.02726(19) Uani d . . . 1 . .
O O8 0.06361(3) 0.85477(7) 0.03971(6) 0.02355(17) Uani d . . . 1 . .
O O9 0.27031(3) 0.64527(7) 0.59350(6) 0.02006(16) Uani d . . . 1 . .
O O10 0.21965(3) 0.55300(7) 0.44667(6) 0.02189(17) Uani d . . . 1 . .
N N1 0.29631(3) 0.65811(7) 0.46995(6) 0.01490(16) Uani d . . . 1 . .
N N2 0.22802(4) 0.73208(8) 0.20664(6) 0.01911(18) Uani d . . . 1 . .
C C1 0.33644(4) 0.72054(8) 0.52567(7) 0.01546(18) Uani d . . . 1 . .
H H1 0.343347 0.744785 0.585002 0.019 Uiso calc U . R 1 . .
C C2 0.36461(4) 0.74144(8) 0.48041(7) 0.01569(18) Uani d . . . 1 . .
C C3 0.34121(4) 0.68883(8) 0.39286(7) 0.01644(19) Uani d . . . 1 . .
C C4 0.29968(4) 0.63679(8) 0.38768(7) 0.01482(18) Uani d . . . 1 . .
C C5 0.25957(4) 0.57832(8) 0.30902(7) 0.01601(18) Uani d . . . 1 . .
H H5A 0.249323 0.515685 0.332375 0.019 Uiso calc U . R 1 . .
H H5B 0.273527 0.554011 0.267596 0.019 Uiso calc U . R 1 . .
C C6 0.21295(4) 0.64743(8) 0.25516(7) 0.01524(18) Uani d . . . 1 . .
H H6 0.203759 0.682725 0.300134 0.018 Uiso calc U . R 1 . .
C C7 0.16507(4) 0.58966(8) 0.18371(7) 0.01713(19) Uani d . . . 1 . .
C C8 0.12320(4) 0.66913(9) 0.12650(7) 0.0182(2) Uani d . . . 1 . .
H H8A 0.135901 0.711911 0.090767 0.022 Uiso calc U . R 1 . .
H H8B 0.093819 0.628753 0.08206 0.022 Uiso calc U . R 1 . .
C C9 0.10411(4) 0.74392(9) 0.17609(7) 0.01734(19) Uani d . . . 1 . .
C C10 0.05743(4) 0.80922(9) 0.11248(8) 0.0204(2) Uani d . . . 1 . .
H H10 0.027685 0.760822 0.085646 0.024 Uiso calc U . R 1 . .
C C11 0.41055(4) 0.80460(9) 0.51667(8) 0.0182(2) Uani d . . . 1 . .
C C12 0.42728(5) 0.85633(10) 0.60997(8) 0.0219(2) Uani d . . . 1 . .
H H12A 0.399612 0.90035 0.609443 0.026 Uiso calc U . R 1 . .
H H12B 0.435706 0.801939 0.657816 0.026 Uiso calc U . R 1 . .
C C13 0.47301(4) 0.92304(9) 0.63001(8) 0.0200(2) Uani d . . . 1 . .
C C14 0.50041(5) 1.08644(11) 0.60348(10) 0.0293(3) Uani d . . . 1 . .
H H14A 0.518388 1.053723 0.57242 0.044 Uiso calc U . R 1 . .
H H14B 0.523796 1.096228 0.668356 0.044 Uiso calc U . R 1 . .
H H14C 0.487061 1.154734 0.575447 0.044 Uiso calc U . R 1 . .
C C15 0.35899(5) 0.69317(10) 0.32076(8) 0.0230(2) Uani d . . . 1 . .
H H15A 0.354051 0.764209 0.295215 0.035 Uiso calc U . R 1 . .
H H15B 0.339584 0.643117 0.272006 0.035 Uiso calc U . R 1 . .
H H15C 0.394988 0.675013 0.347813 0.035 Uiso calc U . R 1 . .
C C16 0.14540(5) 0.51671(9) 0.23553(8) 0.0231(2) Uani d . . . 1 . .
H H16A 0.170345 0.461429 0.266383 0.035 Uiso calc U . R 1 . .
H H16B 0.113405 0.484809 0.192143 0.035 Uiso calc U . R 1 . .
H H16C 0.139924 0.557444 0.281034 0.035 Uiso calc U . R 1 . .
C C17 0.17634(5) 0.52269(10) 0.11692(8) 0.0255(2) Uani d . . . 1 . .
H H17A 0.189121 0.567883 0.083546 0.038 Uiso calc U . R 1 . .
H H17B 0.145238 0.487893 0.073424 0.038 Uiso calc U . R 1 . .
H H17C 0.201844 0.469621 0.151226 0.038 Uiso calc U . R 1 . .
C C18 -0.00009(6) 0.93159(13) 0.11972(11) 0.0364(3) Uani d . . . 1 . .
H H18A 0.000289 0.980167 0.073641 0.055 Uiso calc U . R 1 . .
H H18B -0.007777 0.970402 0.16359 0.055 Uiso calc U . R 1 . .
H H18C -0.025981 0.877751 0.089662 0.055 Uiso calc U . R 1 . .
C C19 0.10190(5) 0.93464(10) 0.06844(10) 0.0291(3) Uani d . . . 1 . .
H H19A 0.107546 0.956211 0.016348 0.044 Uiso calc U . R 1 . .
H H19B 0.133448 0.906902 0.117031 0.044 Uiso calc U . R 1 . .
H H19C 0.090834 0.995328 0.09155 0.044 Uiso calc U . R 1 . .
C C20 0.30787(4) 0.47624(9) 0.55847(7) 0.01756(19) Uani d . . . 1 . .
C C21 0.35508(4) 0.49069(10) 0.63339(8) 0.0214(2) Uani d . . . 1 . .
H H21 0.364443 0.55681 0.663191 0.026 Uiso calc U . R 1 . .
C C22 0.38801(5) 0.40591(11) 0.66323(9) 0.0272(3) Uani d . . . 1 . .
H H22 0.420647 0.414573 0.71319 0.033 Uiso calc U . R 1 . .
C C23 0.37380(6) 0.30790(11) 0.62076(9) 0.0310(3) Uani d . . . 1 . .
C C24 0.32662(6) 0.29644(10) 0.54696(9) 0.0290(3) Uani d . . . 1 . .
H H24 0.316833 0.229873 0.518142 0.035 Uiso calc U . R 1 . .
C C25 0.29327(5) 0.38023(9) 0.51417(8) 0.0228(2) Uani d . . . 1 . .
H H25 0.261195 0.372077 0.462605 0.027 Uiso calc U . R 1 . .
C C26 0.40892(8) 0.21515(14) 0.65636(13) 0.0494(5) Uani d . . . 1 . .
H H26A 0.444063 0.239361 0.681944 0.074 Uiso calc U . R 1 . .
H H26B 0.402237 0.166018 0.606152 0.074 Uiso calc U . R 1 . .
H H26C 0.403315 0.179774 0.704131 0.074 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O9 S1 O10 . . 120.93(5) ?
O9 S1 N1 . . 105.10(5) ?
O10 S1 N1 . . 107.36(5) ?
O9 S1 C20 . . 109.64(5) ?
O10 S1 C20 . . 110.00(5) ?
N1 S1 C20 . . 102.01(5) ?
C13 O3 C14 . . 114.68(10) ?
C10 O7 C18 . . 112.62(10) ?
C10 O8 C19 . . 113.54(9) ?
C1 N1 C4 . . 109.24(8) ?
C1 N1 S1 . . 118.62(7) ?
C4 N1 S1 . . 127.27(7) ?
O4 N2 O5 . . 123.44(10) ?
O4 N2 C6 . . 117.87(9) ?
O5 N2 C6 . . 118.67(10) ?
C2 C1 N1 . . 107.94(9) ?
C2 C1 H1 . . 126.0 ?
N1 C1 H1 . . 126.0 ?
C1 C2 C3 . . 108.08(9) ?
C1 C2 C11 . . 124.89(10) ?
C3 C2 C11 . . 127.03(10) ?
C4 C3 C2 . . 107.57(9) ?
C4 C3 C15 . . 126.67(10) ?
C2 C3 C15 . . 125.74(10) ?
C3 C4 N1 . . 107.15(9) ?
C3 C4 C5 . . 129.56(10) ?
N1 C4 C5 . . 122.87(9) ?
C4 C5 C6 . . 111.54(9) ?
C4 C5 H5A . . 109.3 ?
C6 C5 H5A . . 109.3 ?
C4 C5 H5B . . 109.3 ?
C6 C5 H5B . . 109.3 ?
H5A C5 H5B . . 108.0 ?
N2 C6 C5 . . 107.85(8) ?
N2 C6 C7 . . 108.96(8) ?
C5 C6 C7 . . 116.01(9) ?
N2 C6 H6 . . 107.9 ?
C5 C6 H6 . . 107.9 ?
C7 C6 H6 . . 107.9 ?
C17 C7 C16 . . 108.36(10) ?
C17 C7 C8 . . 107.71(9) ?
C16 C7 C8 . . 109.25(9) ?
C17 C7 C6 . . 112.35(9) ?
C16 C7 C6 . . 108.30(9) ?
C8 C7 C6 . . 110.81(9) ?
C9 C8 C7 . . 118.51(9) ?
C9 C8 H8A . . 107.7 ?
C7 C8 H8A . . 107.7 ?
C9 C8 H8B . . 107.7 ?
C7 C8 H8B . . 107.7 ?
H8A C8 H8B . . 107.1 ?
O6 C9 C8 . . 124.58(10) ?
O6 C9 C10 . . 120.95(10) ?
C8 C9 C10 . . 114.41(9) ?
O7 C10 O8 . . 113.42(10) ?
O7 C10 C9 . . 107.65(9) ?
O8 C10 C9 . . 111.92(9) ?
O7 C10 H10 . . 107.9 ?
O8 C10 H10 . . 107.9 ?
C9 C10 H10 . . 107.9 ?
O1 C11 C2 . . 122.19(10) ?
O1 C11 C12 . . 119.91(10) ?
C2 C11 C12 . . 117.90(9) ?
C13 C12 C11 . . 108.41(9) ?
C13 C12 H12A . . 110.0 ?
C11 C12 H12A . . 110.0 ?
C13 C12 H12B . . 110.0 ?
C11 C12 H12B . . 110.0 ?
H12A C12 H12B . . 108.4 ?
O2 C13 O3 . . 123.67(11) ?
O2 C13 C12 . . 125.60(11) ?
O3 C13 C12 . . 110.70(10) ?
O3 C14 H14A . . 109.5 ?
O3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C3 C15 H15A . . 109.5 ?
C3 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C3 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C7 C16 H16A . . 109.5 ?
C7 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C7 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C7 C17 H17A . . 109.5 ?
C7 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C7 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O7 C18 H18A . . 109.5 ?
O7 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
O7 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O8 C19 H19A . . 109.5 ?
O8 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
O8 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C25 C20 C21 . . 121.89(11) ?
C25 C20 S1 . . 119.94(9) ?
C21 C20 S1 . . 118.13(9) ?
C22 C21 C20 . . 118.24(12) ?
C22 C21 H21 . . 120.9 ?
C20 C21 H21 . . 120.9 ?
C21 C22 C23 . . 120.91(13) ?
C21 C22 H22 . . 119.5 ?
C23 C22 H22 . . 119.5 ?
C24 C23 C22 . . 119.20(12) ?
C24 C23 C26 . . 120.30(15) ?
C22 C23 C26 . . 120.48(15) ?
C23 C24 C25 . . 121.30(12) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C24 C25 C20 . . 118.43(12) ?
C24 C25 H25 . . 120.8 ?
C20 C25 H25 . . 120.8 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O9 . 1.4252(8) ?
S1 O10 . 1.4276(9) ?
S1 N1 . 1.6852(9) ?
S1 C20 . 1.7524(11) ?
O1 C11 . 1.2226(14) ?
O2 C13 . 1.2039(14) ?
O3 C13 . 1.3413(15) ?
O3 C14 . 1.4433(14) ?
O4 N2 . 1.2264(13) ?
O5 N2 . 1.2278(13) ?
O6 C9 . 1.2066(13) ?
O7 C10 . 1.3994(14) ?
O7 C18 . 1.4267(16) ?
O8 C10 . 1.4099(14) ?
O8 C19 . 1.4357(16) ?
N1 C1 . 1.3782(14) ?
N1 C4 . 1.4215(13) ?
N2 C6 . 1.5213(14) ?
C1 C2 . 1.3693(15) ?
C1 H1 . 0.95 ?
C2 C3 . 1.4454(15) ?
C2 C11 . 1.4569(15) ?
C3 C4 . 1.3660(15) ?
C3 C15 . 1.4955(15) ?
C4 C5 . 1.4983(15) ?
C5 C6 . 1.5366(15) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.5572(15) ?
C6 H6 . 1.0 ?
C7 C17 . 1.5383(16) ?
C7 C16 . 1.5393(16) ?
C7 C8 . 1.5468(15) ?
C8 C9 . 1.5171(15) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.5459(16) ?
C10 H10 . 1.0 ?
C11 C12 . 1.5271(16) ?
C12 C13 . 1.5046(16) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C25 . 1.3881(16) ?
C20 C21 . 1.3952(16) ?
C21 C22 . 1.3881(17) ?
C21 H21 . 0.95 ?
C22 C23 . 1.398(2) ?
C22 H22 . 0.95 ?
C23 C24 . 1.382(2) ?
C23 C26 . 1.5070(19) ?
C24 C25 . 1.3874(18) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O9 S1 N1 C1 . . . . 33.35(9) ?
O10 S1 N1 C1 . . . . 163.29(8) ?
C20 S1 N1 C1 . . . . -81.06(9) ?
O9 S1 N1 C4 . . . . -174.15(9) ?
O10 S1 N1 C4 . . . . -44.21(10) ?
C20 S1 N1 C4 . . . . 71.43(10) ?
C4 N1 C1 C2 . . . . 1.31(12) ?
S1 N1 C1 C2 . . . . 158.40(7) ?
N1 C1 C2 C3 . . . . -0.54(12) ?
N1 C1 C2 C11 . . . . -179.58(10) ?
C1 C2 C3 C4 . . . . -0.44(12) ?
C11 C2 C3 C4 . . . . 178.57(10) ?
C1 C2 C3 C15 . . . . 178.35(11) ?
C11 C2 C3 C15 . . . . -2.64(18) ?
C2 C3 C4 N1 . . . . 1.22(11) ?
C15 C3 C4 N1 . . . . -177.56(10) ?
C2 C3 C4 C5 . . . . 173.83(10) ?
C15 C3 C4 C5 . . . . -4.95(19) ?
C1 N1 C4 C3 . . . . -1.59(11) ?
S1 N1 C4 C3 . . . . -156.16(8) ?
C1 N1 C4 C5 . . . . -174.81(9) ?
S1 N1 C4 C5 . . . . 30.61(14) ?
C3 C4 C5 C6 . . . . -95.96(13) ?
N1 C4 C5 C6 . . . . 75.63(12) ?
O4 N2 C6 C5 . . . . -133.41(10) ?
O5 N2 C6 C5 . . . . 48.41(12) ?
O4 N2 C6 C7 . . . . 99.88(11) ?
O5 N2 C6 C7 . . . . -78.29(12) ?
C4 C5 C6 N2 . . . . 68.71(11) ?
C4 C5 C6 C7 . . . . -168.81(9) ?
N2 C6 C7 C17 . . . . 69.17(11) ?
C5 C6 C7 C17 . . . . -52.72(12) ?
N2 C6 C7 C16 . . . . -171.19(9) ?
C5 C6 C7 C16 . . . . 66.92(12) ?
N2 C6 C7 C8 . . . . -51.37(11) ?
C5 C6 C7 C8 . . . . -173.26(9) ?
C17 C7 C8 C9 . . . . 178.78(10) ?
C16 C7 C8 C9 . . . . 61.28(12) ?
C6 C7 C8 C9 . . . . -57.97(13) ?
C7 C8 C9 O6 . . . . 5.22(17) ?
C7 C8 C9 C10 . . . . -171.90(9) ?
C18 O7 C10 O8 . . . . 68.78(14) ?
C18 O7 C10 C9 . . . . -166.83(11) ?
C19 O8 C10 O7 . . . . 54.34(13) ?
C19 O8 C10 C9 . . . . -67.71(12) ?
O6 C9 C10 O7 . . . . 9.94(15) ?
C8 C9 C10 O7 . . . . -172.82(9) ?
O6 C9 C10 O8 . . . . 135.23(11) ?
C8 C9 C10 O8 . . . . -47.53(13) ?
C1 C2 C11 O1 . . . . 175.74(11) ?
C3 C2 C11 O1 . . . . -3.12(18) ?
C1 C2 C11 C12 . . . . -3.37(16) ?
C3 C2 C11 C12 . . . . 177.78(10) ?
O1 C11 C12 C13 . . . . 4.86(16) ?
C2 C11 C12 C13 . . . . -176.02(10) ?
C14 O3 C13 O2 . . . . 3.11(17) ?
C14 O3 C13 C12 . . . . -174.62(10) ?
C11 C12 C13 O2 . . . . -90.44(14) ?
C11 C12 C13 O3 . . . . 87.23(12) ?
O9 S1 C20 C25 . . . . 142.20(9) ?
O10 S1 C20 C25 . . . . 6.92(11) ?
N1 S1 C20 C25 . . . . -106.78(9) ?
O9 S1 C20 C21 . . . . -39.90(10) ?
O10 S1 C20 C21 . . . . -175.19(8) ?
N1 S1 C20 C21 . . . . 71.11(9) ?
C25 C20 C21 C22 . . . . 0.36(17) ?
S1 C20 C21 C22 . . . . -177.49(9) ?
C20 C21 C22 C23 . . . . -1.53(18) ?
C21 C22 C23 C24 . . . . 1.26(19) ?
C21 C22 C23 C26 . . . . -177.23(13) ?
C22 C23 C24 C25 . . . . 0.22(19) ?
C26 C23 C24 C25 . . . . 178.72(13) ?
C23 C24 C25 C20 . . . . -1.35(18) ?
C21 C20 C25 C24 . . . . 1.06(17) ?
S1 C20 C25 C24 . . . . 178.87(9) ?
