#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:18:28 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/29/7232936.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_7232936
loop_
_publ_author_name
'Zhang, Tong'
'Zhang, Chunyu'
'Li, Xiaoting'
'Liang, Meng'
'Bian, Weixiao'
'Zhang, Yan'
'Wang, Kunpeng'
'Xue, Pengchong'
_publ_section_title
;
 Fluorescence response of cruciform D--π--A--π--D phenothiazine
 derivatives to mechanical force
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4192
_journal_paper_doi               10.1039/C9CE00568D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C48 H48 N2 O4 S2'
_chemical_formula_sum            'C48 H48 N2 O4 S2'
_chemical_formula_weight         781.00
_chemical_name_systematic        EPTD
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-03-27 deposited with the CCDC.    2019-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.503(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7972(4)
_cell_length_b                   9.6008(5)
_cell_length_c                   24.5152(17)
_cell_measurement_reflns_used    3909
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.5200
_cell_measurement_theta_min      2.2640
_cell_volume                     2042.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5479
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  41.50   0.75    5.84    --   11.08 -77.00  60.00   54
  2  ω     34.00  89.50   0.75    5.84    --   11.08-178.00  90.00   74
  3  ω     -8.00  76.00   0.75    5.84    --   11.08  38.00-120.00  112
  4  ω    -18.00  25.50   0.75    5.84    --  -11.24 -99.00-120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0034471000
_diffrn_orient_matrix_UB_12      0.0328712000
_diffrn_orient_matrix_UB_13      -0.0261105000
_diffrn_orient_matrix_UB_21      -0.0286478000
_diffrn_orient_matrix_UB_22      -0.0624147000
_diffrn_orient_matrix_UB_23      -0.0133822000
_diffrn_orient_matrix_UB_31      -0.0764302000
_diffrn_orient_matrix_UB_32      0.0218824000
_diffrn_orient_matrix_UB_33      0.0010423000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10301
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.282
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0466
_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)+(0.0425P)²+1.3720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2787
_reflns_number_total             3610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00568d2.cif
_cod_data_source_block           a180504d
_cod_depositor_comments
'Adding full bibliography for 7232936--7232938.cif.'
_cod_original_cell_volume        2042.17(19)
_cod_database_code               7232936
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 O2-C22 = O2A-C22
 1.15 with sigma of 0.01
 O1A-C22 = O1-C22
 1.35 with sigma of 0.01
 O1-C23 = O1A-C23A
 1.48 with sigma of 0.01
 C23-C24 = C23A-C24A
 1.56 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O2A) = Uanis(O2)
Uanis(O1) = Uanis(O1A)
Uanis(C23) = Uanis(C23A)
Uanis(C24A) = Uanis(C24)
4. Others
 Sof(O1A)=Sof(O2A)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C23(H23A,H23B), C23A(H23C,H23D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C17(H17),
 C18(H18), C20(H20)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2018-05-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.626
_oxdiff_exptl_absorpt_empirical_full_min 0.607
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78311(6) 0.25776(6) 0.36628(3) 0.03011(18) Uani 1 1 d . . . .
N1 N 0.64478(18) 0.47720(18) 0.29039(8) 0.0239(4) Uani 1 1 d . . . .
C1 C 0.3270(2) 0.2676(2) 0.37469(9) 0.0238(5) Uani 1 1 d . . . .
C2 C 0.4836(2) 0.2317(2) 0.38291(9) 0.0250(5) Uani 1 1 d . . . .
H2 H 0.5196 0.1604 0.4074 0.030 Uiso 1 1 calc R . . .
C3 C 0.5851(2) 0.3012(2) 0.35501(10) 0.0245(5) Uani 1 1 d . . . .
C4 C 0.8152(2) 0.2777(2) 0.29754(10) 0.0254(5) Uani 1 1 d . . . .
C5 C 0.9098(2) 0.1860(2) 0.27465(11) 0.0315(6) Uani 1 1 d . . . .
H5 H 0.9514 0.1092 0.2949 0.038 Uiso 1 1 calc R . . .
C6 C 0.9425(3) 0.2079(3) 0.22238(12) 0.0362(6) Uani 1 1 d . . . .
H6 H 1.0070 0.1470 0.2075 0.043 Uiso 1 1 calc R . . .
C7 C 0.8786(2) 0.3216(3) 0.19198(11) 0.0342(6) Uani 1 1 d . . . .
H7 H 0.9022 0.3377 0.1569 0.041 Uiso 1 1 calc R . . .
C8 C 0.7798(2) 0.4118(2) 0.21342(10) 0.0290(5) Uani 1 1 d . . . .
H8 H 0.7350 0.4859 0.1922 0.035 Uiso 1 1 calc R . . .
C9 C 0.7475(2) 0.3915(2) 0.26656(10) 0.0248(5) Uani 1 1 d . . . .
C10 C 0.5359(2) 0.4091(2) 0.31787(9) 0.0219(5) Uani 1 1 d . . . .
C11 C 0.3795(2) 0.4424(2) 0.30859(10) 0.0254(5) Uani 1 1 d . . . .
H11 H 0.3429 0.5116 0.2833 0.031 Uiso 1 1 calc R . . .
C12 C 0.2786(2) 0.3732(2) 0.33684(10) 0.0267(5) Uani 1 1 d . . . .
H12 H 0.1749 0.3981 0.3303 0.032 Uiso 1 1 calc R . . .
C13 C 0.6034(2) 0.6143(2) 0.26588(10) 0.0278(5) Uani 1 1 d . . . .
H13A H 0.5110 0.6055 0.2384 0.033 Uiso 1 1 calc R . . .
H13B H 0.6858 0.6471 0.2473 0.033 Uiso 1 1 calc R . . .
C14 C 0.5754(2) 0.7209(2) 0.30919(10) 0.0277(5) Uani 1 1 d . . . .
H14A H 0.5368 0.8059 0.2904 0.033 Uiso 1 1 calc R . . .
H14B H 0.4956 0.6856 0.3285 0.033 Uiso 1 1 calc R . . .
C15 C 0.7140(3) 0.7559(3) 0.35099(12) 0.0491(8) Uani 1 1 d . . . .
H15A H 0.7955 0.7892 0.3320 0.059 Uiso 1 1 calc R . . .
H15B H 0.7507 0.6723 0.3712 0.059 Uiso 1 1 calc R . . .
C16 C 0.6791(3) 0.8663(3) 0.39154(13) 0.0593(9) Uani 1 1 d . . . .
H16A H 0.6403 0.9484 0.3716 0.089 Uiso 1 1 calc GR . . .
H16B H 0.7717 0.8889 0.4166 0.089 Uiso 1 1 calc GR . . .
H16C H 0.6033 0.8315 0.4121 0.089 Uiso 1 1 calc GR . . .
C17 C 0.2156(2) 0.2014(2) 0.40466(10) 0.0268(5) Uani 1 1 d . . . .
H17 H 0.1167 0.2387 0.3984 0.032 Uiso 1 1 calc R . . .
C18 C 0.2379(2) 0.0946(2) 0.43973(10) 0.0280(5) Uani 1 1 d . . . .
H18 H 0.3332 0.0503 0.4451 0.034 Uiso 1 1 calc R . . .
C19 C 0.1191(2) 0.0434(2) 0.47028(9) 0.0247(5) Uani 1 1 d . . . .
C20 C 0.0106(2) 0.1359(2) 0.48497(9) 0.0261(5) Uani 1 1 d . . . .
H20 H 0.0174 0.2291 0.4754 0.031 Uiso 1 1 calc R . . .
C21 C -0.1068(2) 0.0965(2) 0.51311(9) 0.0252(5) Uani 1 1 d . . . .
C22 C -0.2176(3) 0.2055(2) 0.52556(10) 0.0327(6) Uani 1 1 d D . . .
O1 O -0.1403(3) 0.3273(2) 0.53627(11) 0.0405(6) Uani 0.730(2) 1 d D P A 1
O2 O -0.3524(3) 0.1892(3) 0.52265(13) 0.0431(7) Uani 0.730(2) 1 d D P A 1
C23 C -0.2342(5) 0.4494(4) 0.54385(18) 0.0507(10) Uani 0.730(2) 1 d D P A 1
H23A H -0.1727 0.5148 0.5684 0.061 Uiso 0.730(2) 1 calc R P A 1
H23B H -0.3206 0.4209 0.5612 0.061 Uiso 0.730(2) 1 calc R P A 1
C24 C -0.2952(10) 0.5222(8) 0.4887(3) 0.0663(15) Uani 0.730(2) 1 d D P A 1
H24A H -0.3607 0.4594 0.4650 0.099 Uiso 0.730(2) 1 calc GR P A 1
H24B H -0.2101 0.5494 0.4711 0.099 Uiso 0.730(2) 1 calc GR P A 1
H24C H -0.3530 0.6034 0.4955 0.099 Uiso 0.730(2) 1 calc GR P A 1
O1A O -0.2199(8) 0.3216(6) 0.4997(3) 0.0405(6) Uani 0.270(2) 1 d D P A 2
O2A O -0.3078(8) 0.1922(7) 0.5596(3) 0.0431(7) Uani 0.270(2) 1 d D P A 2
C23A C -0.3256(14) 0.4313(11) 0.5118(5) 0.0507(10) Uani 0.270(2) 1 d D P A 2
H23C H -0.3099 0.4558 0.5507 0.061 Uiso 0.270(2) 1 calc R P A 2
H23D H -0.4328 0.4073 0.4993 0.061 Uiso 0.270(2) 1 calc R P A 2
C24A C -0.269(3) 0.546(3) 0.4760(12) 0.0663(15) Uani 0.270(2) 1 d D P A 2
H24D H -0.2985 0.5229 0.4376 0.099 Uiso 0.270(2) 1 calc GR P A 2
H24E H -0.1585 0.5524 0.4846 0.099 Uiso 0.270(2) 1 calc GR P A 2
H24F H -0.3137 0.6334 0.4835 0.099 Uiso 0.270(2) 1 calc GR P A 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C4 S1 C3 97.70(10) . .
C9 N1 C10 117.03(17) . .
C9 N1 C13 118.93(18) . .
C10 N1 C13 117.82(16) . .
C2 C1 C17 123.0(2) . .
C12 C1 C2 117.38(19) . .
C12 C1 C17 119.62(19) . .
C1 C2 H2 119.7 . .
C3 C2 C1 120.6(2) . .
C3 C2 H2 119.7 . .
C2 C3 S1 120.56(17) . .
C2 C3 C10 121.57(19) . .
C10 C3 S1 117.86(16) . .
C5 C4 S1 121.14(18) . .
C5 C4 C9 120.1(2) . .
C9 C4 S1 118.70(17) . .
C4 C5 H5 119.7 . .
C6 C5 C4 120.7(2) . .
C6 C5 H5 119.7 . .
C5 C6 H6 120.2 . .
C5 C6 C7 119.5(2) . .
C7 C6 H6 120.2 . .
C6 C7 H7 119.7 . .
C6 C7 C8 120.7(2) . .
C8 C7 H7 119.7 . .
C7 C8 H8 119.9 . .
C7 C8 C9 120.3(2) . .
C9 C8 H8 119.9 . .
C4 C9 N1 118.1(2) . .
C8 C9 N1 123.2(2) . .
C8 C9 C4 118.7(2) . .
C3 C10 N1 119.30(17) . .
C11 C10 N1 122.83(19) . .
C11 C10 C3 117.86(19) . .
C10 C11 H11 119.8 . .
C12 C11 C10 120.4(2) . .
C12 C11 H11 119.8 . .
C1 C12 H12 118.9 . .
C11 C12 C1 122.15(19) . .
C11 C12 H12 118.9 . .
N1 C13 H13A 109.2 . .
N1 C13 H13B 109.2 . .
N1 C13 C14 112.02(19) . .
H13A C13 H13B 107.9 . .
C14 C13 H13A 109.2 . .
C14 C13 H13B 109.2 . .
C13 C14 H14A 108.6 . .
C13 C14 H14B 108.6 . .
H14A C14 H14B 107.5 . .
C15 C14 C13 114.87(18) . .
C15 C14 H14A 108.6 . .
C15 C14 H14B 108.6 . .
C14 C15 H15A 109.2 . .
C14 C15 H15B 109.2 . .
C14 C15 C16 112.0(2) . .
H15A C15 H15B 107.9 . .
C16 C15 H15A 109.2 . .
C16 C15 H15B 109.2 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C1 C17 H17 115.9 . .
C18 C17 C1 128.3(2) . .
C18 C17 H17 115.9 . .
C17 C18 H18 118.4 . .
C17 C18 C19 123.1(2) . .
C19 C18 H18 118.4 . .
C20 C19 C18 119.61(19) . .
C20 C19 C21 116.28(19) . 3_556
C21 C19 C18 124.1(2) 3_556 .
C19 C20 H20 118.2 . .
C21 C20 C19 123.6(2) . .
C21 C20 H20 118.2 . .
C19 C21 C22 121.51(19) 3_556 .
C20 C21 C19 120.1(2) . 3_556
C20 C21 C22 118.39(19) . .
O1 C22 C21 108.67(19) . .
O2 C22 C21 125.1(2) . .
O2 C22 O1 126.1(2) . .
O1A C22 C21 117.7(3) . .
O2A C22 C21 124.9(4) . .
O2A C22 O1A 117.4(5) . .
C22 O1 C23 116.1(3) . .
O1 C23 H23A 109.2 . .
O1 C23 H23B 109.2 . .
O1 C23 C24 112.0(4) . .
H23A C23 H23B 107.9 . .
C24 C23 H23A 109.2 . .
C24 C23 H23B 109.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 O1A C23A 118.9(7) . .
O1A C23A H23C 112.4 . .
O1A C23A H23D 112.4 . .
O1A C23A C24A 96.9(15) . .
H23C C23A H23D 109.9 . .
C24A C23A H23C 112.4 . .
C24A C23A H23D 112.4 . .
C23A C24A H24D 109.5 . .
C23A C24A H24E 109.5 . .
C23A C24A H24F 109.5 . .
H24D C24A H24E 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.768(2) .
S1 C4 1.764(2) .
N1 C9 1.417(3) .
N1 C10 1.419(3) .
N1 C13 1.468(3) .
C1 C2 1.402(3) .
C1 C12 1.393(3) .
C1 C17 1.463(3) .
C2 H2 0.9300 .
C2 C3 1.383(3) .
C3 C10 1.399(3) .
C4 C5 1.392(3) .
C4 C9 1.406(3) .
C5 H5 0.9300 .
C5 C6 1.375(4) .
C6 H6 0.9300 .
C6 C7 1.387(4) .
C7 H7 0.9300 .
C7 C8 1.390(3) .
C8 H8 0.9300 .
C8 C9 1.392(3) .
C10 C11 1.394(3) .
C11 H11 0.9300 .
C11 C12 1.383(3) .
C12 H12 0.9300 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.524(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.496(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.519(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17 0.9300 .
C17 C18 1.332(3) .
C18 H18 0.9300 .
C18 C19 1.467(3) .
C19 C20 1.394(3) .
C19 C21 1.413(3) 3_556
C20 H20 0.9300 .
C20 C21 1.386(3) .
C21 C19 1.413(3) 3_556
C21 C22 1.495(3) .
C22 O1 1.356(3) .
C22 O2 1.187(3) .
C22 O1A 1.281(6) .
C22 O2A 1.249(6) .
O1 C23 1.464(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.538(7) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
O1A C23A 1.468(8) .
C23A H23C 0.9700 .
C23A H23D 0.9700 .
C23A C24A 1.540(9) .
C24A H24D 0.9600 .
C24A H24E 0.9600 .
C24A H24F 0.9600 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S1 C3 C10 N1 0.9(3) . .
S1 C3 C10 C11 179.40(17) . .
S1 C4 C5 C6 -175.52(17) . .
S1 C4 C9 N1 -5.9(2) . .
S1 C4 C9 C8 176.42(15) . .
N1 C10 C11 C12 -179.6(2) . .
N1 C13 C14 C15 65.0(3) . .
C1 C2 C3 S1 178.96(17) . .
C1 C2 C3 C10 0.0(3) . .
C1 C17 C18 C19 175.6(2) . .
C2 C1 C12 C11 -0.8(3) . .
C2 C1 C17 C18 -5.5(4) . .
C2 C3 C10 N1 179.9(2) . .
C2 C3 C10 C11 -1.6(3) . .
C3 S1 C4 C5 -140.72(18) . .
C3 S1 C4 C9 41.51(18) . .
C3 C10 C11 C12 2.0(3) . .
C4 S1 C3 C2 142.27(19) . .
C4 S1 C3 C10 -38.75(19) . .
C4 C5 C6 C7 -0.9(3) . .
C5 C4 C9 N1 176.33(18) . .
C5 C4 C9 C8 -1.4(3) . .
C5 C6 C7 C8 -1.2(3) . .
C6 C7 C8 C9 2.1(3) . .
C7 C8 C9 N1 -178.32(19) . .
C7 C8 C9 C4 -0.7(3) . .
C9 N1 C10 C3 46.6(3) . .
C9 N1 C10 C11 -131.8(2) . .
C9 N1 C13 C14 -147.36(18) . .
C9 C4 C5 C6 2.2(3) . .
C10 N1 C9 C4 -43.6(3) . .
C10 N1 C9 C8 134.0(2) . .
C10 N1 C13 C14 61.1(2) . .
C10 C11 C12 C1 -0.8(3) . .
C12 C1 C2 C3 1.2(3) . .
C12 C1 C17 C18 175.9(2) . .
C13 N1 C9 C4 164.72(18) . .
C13 N1 C9 C8 -17.7(3) . .
C13 N1 C10 C3 -161.3(2) . .
C13 N1 C10 C11 20.3(3) . .
C13 C14 C15 C16 178.0(2) . .
C17 C1 C2 C3 -177.5(2) . .
C17 C1 C12 C11 178.0(2) . .
C17 C18 C19 C20 -30.4(3) . .
C17 C18 C19 C21 150.2(2) . 3_556
C18 C19 C20 C21 179.1(2) . .
C19 C20 C21 C19 1.6(4) . 3_556
C19 C20 C21 C22 -178.9(2) . .
C19 C21 C22 O1 144.4(2) 3_556 .
C19 C21 C22 O2 -40.4(4) 3_556 .
C19 C21 C22 O1A -165.6(4) 3_556 .
C19 C21 C22 O2A 14.8(6) 3_556 .
C20 C21 C22 O1 -35.1(3) . .
C20 C21 C22 O2 140.1(3) . .
C20 C21 C22 O1A 14.9(5) . .
C20 C21 C22 O2A -164.7(5) . .
C21 C19 C20 C21 -1.5(4) 3_556 .
C21 C22 O1 C23 174.0(3) . .
C21 C22 O1A C23A -178.9(7) . .
C22 O1 C23 C24 -87.6(5) . .
C22 O1A C23A C24A 174.0(15) . .
O2 C22 O1 C23 -1.2(5) . .
O2A C22 O1A C23A 0.7(10) . .
