#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/01/2220195.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220195
loop_
_publ_author_name
'Wang, Hongli'
'Xu, Wenyuan'
'Zhang, Bin'
'Xiao, Wenjing'
'Wu, Hong'
_publ_section_title
;
 10-Hexyl-10H-phenothiazine-3-carbaldehyde
;
_journal_coeditor_code           HB2847
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2458
_journal_paper_doi               10.1107/S1600536808038890
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C19 H21 N O S'
_chemical_formula_moiety         'C19 H21 N O S'
_chemical_formula_sum            'C19 H21 N O S'
_chemical_formula_weight         311.43
_chemical_name_systematic
;
10-Hexyl-10H-phenothiazine-3-carbaldehyde
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.957(2)
_cell_angle_beta                 98.781(2)
_cell_angle_gamma                90.983(2)
_cell_formula_units_Z            4
_cell_length_a                   8.4073(9)
_cell_length_b                   13.7719(15)
_cell_length_c                   14.6485(15)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.45
_cell_volume                     1671.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9878
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0951P)²+0.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                3575
_reflns_number_total             5800
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2847.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220195
_cod_database_fobs_code          2220195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_occupancy
C C1 0.8046(4) -0.0018(3) 1.0692(3) 0.0498(9) Uani d . 1
C C2 0.7545(5) -0.0942(3) 1.0280(3) 0.0614(11) Uani d . 1
H H2 0.7849 -0.1490 1.0594 0.074 Uiso calc R 1
C C3 0.6625(5) -0.1058(3) 0.9428(3) 0.0633(11) Uani d . 1
H H3 0.6285 -0.1681 0.9183 0.076 Uiso calc R 1
C C4 0.6185(5) -0.0276(3) 0.8922(3) 0.0575(10) Uani d . 1
C C5 0.6693(5) 0.0642(3) 0.9305(3) 0.0562(10) Uani d . 1
H H5 0.6431 0.1179 0.8965 0.067 Uiso calc R 1
C C6 0.7571(5) 0.0781(3) 1.0172(3) 0.0556(10) Uani d . 1
C C7 0.5184(5) -0.0421(3) 0.8011(3) 0.0695(12) Uani d . 1
H H7 0.4809 -0.1052 0.7820 0.083 Uiso calc R 1
C C8 0.9599(5) 0.1833(3) 1.1502(3) 0.0537(10) Uani d . 1
C C9 1.0577(5) 0.2649(3) 1.1820(3) 0.0638(11) Uani d . 1
H H9 1.0396 0.3227 1.1532 0.077 Uiso calc R 1
C C10 1.1795(6) 0.2617(3) 1.2545(3) 0.0707(12) Uani d . 1
H H10 1.2427 0.3170 1.2764 0.085 Uiso calc R 1
C C11 1.2069(5) 0.1751(4) 1.2945(3) 0.0737(12) Uani d . 1
H H11 1.2896 0.1721 1.3442 0.088 Uiso calc R 1
C C12 1.1154(5) 0.0931(3) 1.2629(3) 0.0624(11) Uani d . 1
H H12 1.1386 0.0352 1.2907 0.075 Uiso calc R 1
C C13 0.9881(5) 0.0945(3) 1.1901(3) 0.0518(9) Uani d . 1
C C14 0.8990(5) -0.0712(3) 1.2169(3) 0.0569(10) Uani d . 1
H H14A 0.7963 -0.1065 1.2038 0.068 Uiso calc R 1
H H14B 0.9123 -0.0455 1.2810 0.068 Uiso calc R 1
C C15 1.0314(5) -0.1438(3) 1.2071(3) 0.0620(11) Uani d . 1
H H15A 1.0262 -0.1668 1.1426 0.074 Uiso calc R 1
H H15B 1.1359 -0.1123 1.2279 0.074 Uiso calc R 1
C C16 1.0099(5) -0.2288(3) 1.2645(3) 0.0658(11) Uani d . 1
H H16A 1.0017 -0.2033 1.3270 0.079 Uiso calc R 1
H H16B 0.9084 -0.2621 1.2394 0.079 Uiso calc R 1
C C17 1.1389(5) -0.3018(3) 1.2700(4) 0.0755(13) Uani d . 1
H H17A 1.2404 -0.2697 1.2971 0.091 Uiso calc R 1
H H17B 1.1493 -0.3269 1.2077 0.091 Uiso calc R 1
C C18 1.1080(7) -0.3864(4) 1.3264(5) 0.112(2) Uani d . 1
H H18A 1.0881 -0.3594 1.3864 0.134 Uiso calc R 1
H H18B 1.0090 -0.4194 1.2963 0.134 Uiso calc R 1
C C19 1.2236(9) -0.4567(5) 1.3419(6) 0.152(3) Uani d . 1
H H19A 1.2557 -0.4793 1.2842 0.229 Uiso calc R 1
H H19B 1.1795 -0.5104 1.3693 0.229 Uiso calc R 1
H H19C 1.3155 -0.4291 1.3831 0.229 Uiso calc R 1
C C20 0.7245(5) 0.5290(3) 0.9780(3) 0.0549(10) Uani d . 1
C C21 0.6665(5) 0.4380(3) 0.9407(3) 0.0553(10) Uani d . 1
H H21 0.7115 0.3831 0.9666 0.066 Uiso calc R 1
C C22 0.5447(4) 0.4260(3) 0.8668(3) 0.0509(9) Uani d . 1
C C23 0.4783(4) 0.5078(3) 0.8231(3) 0.0511(9) Uani d . 1
C C24 0.5365(5) 0.5994(3) 0.8624(3) 0.0593(10) Uani d . 1
H H24 0.4936 0.6550 0.8368 0.071 Uiso calc R 1
C C25 0.6555(5) 0.6090(3) 0.9380(3) 0.0617(11) Uani d . 1
H H25 0.6906 0.6710 0.9629 0.074 Uiso calc R 1
C C26 0.8506(6) 0.5412(3) 1.0586(3) 0.0705(12) Uani d . 1
H H26 0.8861 0.6044 1.0792 0.085 Uiso calc R 1
C C27 0.3997(4) 0.3210(3) 0.7143(3) 0.0537(9) Uani d . 1
C C28 0.3913(5) 0.2390(3) 0.6537(3) 0.0658(11) Uani d . 1
H H28 0.4292 0.1805 0.6754 0.079 Uiso calc R 1
C C29 0.3283(6) 0.2428(4) 0.5627(3) 0.0823(14) Uani d . 1
H H29 0.3215 0.1872 0.5225 0.099 Uiso calc R 1
C C30 0.2749(6) 0.3302(4) 0.5313(3) 0.0829(14) Uani d . 1
H H30 0.2294 0.3329 0.4695 0.099 Uiso calc R 1
C C31 0.2877(5) 0.4140(3) 0.5896(3) 0.0708(12) Uani d . 1
H H31 0.2549 0.4728 0.5664 0.085 Uiso calc R 1
C C32 0.3497(4) 0.4110(3) 0.6834(3) 0.0548(10) Uani d . 1
C C33 0.2671(5) 0.5804(3) 0.7159(3) 0.0574(10) Uani d . 1
H H33A 0.2457 0.6174 0.7713 0.069 Uiso calc R 1
H H33B 0.1641 0.5570 0.6817 0.069 Uiso calc R 1
C C34 0.3427(5) 0.6498(3) 0.6567(3) 0.0663(11) Uani d . 1
H H34A 0.4403 0.6796 0.6921 0.080 Uiso calc R 1
H H34B 0.3716 0.6135 0.6028 0.080 Uiso calc R 1
C C35 0.2280(5) 0.7279(3) 0.6258(3) 0.0703(12) Uani d . 1
H H35A 0.1947 0.7608 0.6802 0.084 Uiso calc R 1
H H35B 0.1327 0.6972 0.5886 0.084 Uiso calc R 1
C C36 0.2949(5) 0.8034(3) 0.5705(3) 0.0719(12) Uani d . 1
H H36A 0.3906 0.8338 0.6074 0.086 Uiso calc R 1
H H36B 0.3271 0.7707 0.5157 0.086 Uiso calc R 1
C C37 0.1802(7) 0.8810(4) 0.5411(4) 0.0952(16) Uani d . 1
H H37A 0.0859 0.8509 0.5024 0.114 Uiso calc R 1
H H37B 0.1453 0.9125 0.5957 0.114 Uiso calc R 1
C C38 0.2490(8) 0.9569(4) 0.4890(5) 0.130(2) Uani d . 1
H H38A 0.3414 0.9881 0.5271 0.195 Uiso calc R 1
H H38B 0.1694 1.0045 0.4730 0.195 Uiso calc R 1
H H38C 0.2804 0.9269 0.4336 0.195 Uiso calc R 1
N N1 0.8901(4) 0.0114(2) 1.1586(2) 0.0562(8) Uani d . 1
N N2 0.3601(4) 0.4957(2) 0.7446(2) 0.0557(8) Uani d . 1
O O1 0.4801(4) 0.0199(2) 0.7486(2) 0.0933(11) Uani d . 1
O O2 0.9125(4) 0.4760(2) 1.1007(2) 0.0861(10) Uani d . 1
S S1 0.79048(15) 0.19795(7) 1.06651(8) 0.0734(4) Uani d . 1
S S2 0.45941(13) 0.30926(7) 0.83359(7) 0.0617(3) Uani d . 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 122.1(3) ?
N1 C1 C6 121.4(3) ?
C2 C1 C6 116.4(4) ?
C3 C2 C1 121.5(4) ?
C3 C2 H2 119.2 ?
C1 C2 H2 119.2 ?
C2 C3 C4 121.6(4) ?
C2 C3 H3 119.2 ?
C4 C3 H3 119.2 ?
C3 C4 C5 118.0(4) ?
C3 C4 C7 120.4(4) ?
C5 C4 C7 121.5(4) ?
C6 C5 C4 121.5(4) ?
C6 C5 H5 119.2 ?
C4 C5 H5 119.2 ?
C5 C6 C1 120.8(4) ?
C5 C6 S1 118.0(3) ?
C1 C6 S1 120.8(3) ?
O1 C7 C4 126.3(4) n
O1 C7 H7 116.9 n
C4 C7 H7 116.9 ?
C9 C8 C13 120.5(4) ?
C9 C8 S1 118.0(3) ?
C13 C8 S1 121.2(3) ?
C10 C9 C8 121.2(4) ?
C10 C9 H9 119.4 ?
C8 C9 H9 119.4 ?
C9 C10 C11 118.5(4) ?
C9 C10 H10 120.7 ?
C11 C10 H10 120.7 ?
C12 C11 C10 121.4(4) ?
C12 C11 H11 119.3 ?
C10 C11 H11 119.3 ?
C11 C12 C13 121.4(4) ?
C11 C12 H12 119.3 ?
C13 C12 H12 119.3 ?
C12 C13 C8 116.9(4) ?
C12 C13 N1 122.0(3) ?
C8 C13 N1 121.1(3) ?
N1 C14 C15 117.3(3) ?
N1 C14 H14A 108.0 ?
C15 C14 H14A 108.0 ?
N1 C14 H14B 108.0 ?
C15 C14 H14B 108.0 ?
H14A C14 H14B 107.2 ?
C16 C15 C14 109.5(3) ?
C16 C15 H15A 109.8 ?
C14 C15 H15A 109.8 ?
C16 C15 H15B 109.8 ?
C14 C15 H15B 109.8 ?
H15A C15 H15B 108.2 ?
C17 C16 C15 116.2(4) ?
C17 C16 H16A 108.2 ?
C15 C16 H16A 108.2 ?
C17 C16 H16B 108.2 ?
C15 C16 H16B 108.2 ?
H16A C16 H16B 107.4 ?
C16 C17 C18 113.6(4) ?
C16 C17 H17A 108.9 ?
C18 C17 H17A 108.9 ?
C16 C17 H17B 108.8 ?
C18 C17 H17B 108.8 ?
H17A C17 H17B 107.7 ?
C19 C18 C17 119.6(5) ?
C19 C18 H18A 107.4 ?
C17 C18 H18A 107.4 ?
C19 C18 H18B 107.5 ?
C17 C18 H18B 107.4 ?
H18A C18 H18B 107.0 ?
C18 C19 H19A 109.4 ?
C18 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C18 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C25 C20 C21 117.6(4) ?
C25 C20 C26 120.6(4) ?
C21 C20 C26 121.8(4) ?
C22 C21 C20 122.2(3) ?
C22 C21 H21 118.9 ?
C20 C21 H21 118.9 ?
C21 C22 C23 120.4(3) ?
C21 C22 S2 119.3(3) ?
C23 C22 S2 120.1(3) ?
N2 C23 C24 122.7(3) ?
N2 C23 C22 120.6(3) ?
C24 C23 C22 116.7(4) ?
C25 C24 C23 121.4(4) ?
C25 C24 H24 119.3 ?
C23 C24 H24 119.3 ?
C24 C25 C20 121.7(4) ?
C24 C25 H25 119.2 ?
C20 C25 H25 119.2 ?
O2 C26 C20 125.3(4) ?
O2 C26 H26 117.4 ?
C20 C26 H26 117.4 ?
C28 C27 C32 121.1(4) ?
C28 C27 S2 119.0(3) ?
C32 C27 S2 119.7(3) ?
C29 C28 C27 120.8(4) ?
C29 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C28 C29 C30 119.1(4) ?
C28 C29 H29 120.5 ?
C30 C29 H29 120.5 ?
C29 C30 C31 121.2(5) ?
C29 C30 H30 119.4 ?
C31 C30 H30 119.4 ?
C30 C31 C32 120.4(4) ?
C30 C31 H31 119.8 ?
C32 C31 H31 119.8 ?
C31 C32 C27 117.4(4) ?
C31 C32 N2 121.1(3) ?
C27 C32 N2 121.5(4) ?
N2 C33 C34 117.0(3) ?
N2 C33 H33A 108.0 ?
C34 C33 H33A 108.0 ?
N2 C33 H33B 108.0 ?
C34 C33 H33B 108.0 ?
H33A C33 H33B 107.3 ?
C35 C34 C33 110.9(3) ?
C35 C34 H34A 109.4 ?
C33 C34 H34A 109.5 ?
C35 C34 H34B 109.5 ?
C33 C34 H34B 109.5 ?
H34A C34 H34B 108.0 ?
C34 C35 C36 115.0(4) ?
C34 C35 H35A 108.5 ?
C36 C35 H35A 108.5 ?
C34 C35 H35B 108.5 ?
C36 C35 H35B 108.5 ?
H35A C35 H35B 107.5 ?
C37 C36 C35 114.4(4) ?
C37 C36 H36A 108.7 ?
C35 C36 H36A 108.6 ?
C37 C36 H36B 108.7 ?
C35 C36 H36B 108.7 ?
H36A C36 H36B 107.6 ?
C38 C37 C36 114.0(5) ?
C38 C37 H37A 108.7 ?
C36 C37 H37A 108.7 ?
C38 C37 H37B 108.7 ?
C36 C37 H37B 108.8 ?
H37A C37 H37B 107.6 ?
C37 C38 H38A 109.5 ?
C37 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
C37 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
C1 N1 C13 122.9(3) n
C1 N1 C14 118.1(3) n
C13 N1 C14 118.2(3) n
C23 N2 C32 121.6(3) ?
C23 N2 C33 118.3(3) ?
C32 N2 C33 119.0(3) ?
C8 S1 C6 100.72(18) n
C8 S1 S2 162.13(14) ?
C6 S1 S2 90.88(14) ?
C27 S2 C22 99.68(18) ?
C27 S2 S1 151.06(13) ?
C22 S2 S1 88.34(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 1.393(5) n
C1 C2 1.400(5) ?
C1 C6 1.411(5) ?
C2 C3 1.362(5) ?
C2 H2 0.9300 ?
C3 C4 1.373(5) ?
C3 H3 0.9300 ?
C4 C5 1.380(5) ?
C4 C7 1.464(6) n
C5 C6 1.367(5) ?
C5 H5 0.9300 ?
C6 S1 1.756(4) ?
C7 O1 1.203(5) n
C7 H7 0.9300 ?
C8 C9 1.392(5) ?
C8 C13 1.400(5) ?
C8 S1 1.756(4) n
C9 C10 1.362(6) ?
C9 H9 0.9300 ?
C10 C11 1.373(6) ?
C10 H10 0.9300 ?
C11 C12 1.368(6) ?
C11 H11 0.9300 ?
C12 C13 1.392(5) ?
C12 H12 0.9300 ?
C13 N1 1.407(5) n
C14 N1 1.464(4) n
C14 C15 1.526(5) ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 C16 1.511(5) ?
C15 H15A 0.9700 ?
C15 H15B 0.9700 ?
C16 C17 1.489(5) ?
C16 H16A 0.9700 ?
C16 H16B 0.9700 ?
C17 C18 1.515(6) ?
C17 H17A 0.9700 ?
C17 H17B 0.9700 ?
C18 C19 1.389(7) ?
C18 H18A 0.9700 ?
C18 H18B 0.9700 ?
C19 H19A 0.9600 ?
C19 H19B 0.9600 ?
C19 H19C 0.9600 ?
C20 C25 1.378(5) ?
C20 C21 1.383(5) ?
C20 C26 1.460(6) ?
C21 C22 1.371(5) ?
C21 H21 0.9300 ?
C22 C23 1.415(5) ?
C22 S2 1.755(4) ?
C23 N2 1.397(5) ?
C23 C24 1.399(5) ?
C24 C25 1.372(6) ?
C24 H24 0.9300 ?
C25 H25 0.9300 ?
C26 O2 1.204(5) ?
C26 H26 0.9300 ?
C27 C28 1.381(5) ?
C27 C32 1.398(5) ?
C27 S2 1.763(4) ?
C28 C29 1.362(6) ?
C28 H28 0.9300 ?
C29 C30 1.376(6) ?
C29 H29 0.9300 ?
C30 C31 1.381(6) ?
C30 H30 0.9300 ?
C31 C32 1.396(6) ?
C31 H31 0.9300 ?
C32 N2 1.415(5) ?
C33 N2 1.466(4) ?
C33 C34 1.528(5) ?
C33 H33A 0.9700 ?
C33 H33B 0.9700 ?
C34 C35 1.504(5) ?
C34 H34A 0.9700 ?
C34 H34B 0.9700 ?
C35 C36 1.513(6) ?
C35 H35A 0.9700 ?
C35 H35B 0.9700 ?
C36 C37 1.494(6) ?
C36 H36A 0.9700 ?
C36 H36B 0.9700 ?
C37 C38 1.494(7) ?
C37 H37A 0.9700 ?
C37 H37B 0.9700 ?
C38 H38A 0.9600 ?
C38 H38B 0.9600 ?
C38 H38C 0.9600 ?
S1 S2 4.4392(15) n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C28 H28 O1 0.93 2.54 3.454(5) 168 yes
C9 H9 O2 0.93 2.50 3.394(5) 162 yes
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
N1 C1 C2 C3 175.9(4)
C6 C1 C2 C3 -1.2(6)
C1 C2 C3 C4 2.0(6)
C2 C3 C4 C5 -0.5(6)
C2 C3 C4 C7 -179.6(4)
C3 C4 C5 C6 -1.8(6)
C7 C4 C5 C6 177.3(4)
C4 C5 C6 C1 2.6(6)
C4 C5 C6 S1 -170.7(3)
N1 C1 C6 C5 -178.2(3)
C2 C1 C6 C5 -1.1(5)
N1 C1 C6 S1 -5.0(5)
C2 C1 C6 S1 172.1(3)
C3 C4 C7 O1 -175.6(4)
C5 C4 C7 O1 5.4(7)
C13 C8 C9 C10 -2.3(6)
S1 C8 C9 C10 172.0(3)
C8 C9 C10 C11 1.6(6)
C9 C10 C11 C12 0.2(7)
C10 C11 C12 C13 -1.5(6)
C11 C12 C13 C8 0.8(6)
C11 C12 C13 N1 -178.2(4)
C9 C8 C13 C12 1.0(5)
S1 C8 C13 C12 -173.1(3)
C9 C8 C13 N1 -180.0(3)
S1 C8 C13 N1 5.9(5)
N1 C14 C15 C16 -173.9(3)
C14 C15 C16 C17 -174.2(4)
C15 C16 C17 C18 -178.5(4)
C16 C17 C18 C19 -176.0(6)
C25 C20 C21 C22 -0.1(6)
C26 C20 C21 C22 178.0(4)
C20 C21 C22 C23 2.8(6)
C20 C21 C22 S2 -171.3(3)
C21 C22 C23 N2 176.6(3)
S2 C22 C23 N2 -9.3(5)
C21 C22 C23 C24 -3.6(5)
S2 C22 C23 C24 170.5(3)
N2 C23 C24 C25 -178.3(4)
C22 C23 C24 C25 1.9(6)
C23 C24 C25 C20 0.7(6)
C21 C20 C25 C24 -1.6(6)
C26 C20 C25 C24 -179.8(4)
C25 C20 C26 O2 176.4(4)
C21 C20 C26 O2 -1.7(7)
C32 C27 C28 C29 -2.5(6)
S2 C27 C28 C29 172.4(4)
C27 C28 C29 C30 1.0(7)
C28 C29 C30 C31 1.6(8)
C29 C30 C31 C32 -2.6(7)
C30 C31 C32 C27 1.1(6)
C30 C31 C32 N2 -178.5(4)
C28 C27 C32 C31 1.4(6)
S2 C27 C32 C31 -173.4(3)
C28 C27 C32 N2 -179.0(4)
S2 C27 C32 N2 6.1(5)
N2 C33 C34 C35 175.1(4)
C33 C34 C35 C36 177.1(4)
C34 C35 C36 C37 -179.4(4)
C35 C36 C37 C38 178.2(5)
C2 C1 N1 C13 157.4(4)
C6 C1 N1 C13 -25.7(5)
C2 C1 N1 C14 -12.5(5)
C6 C1 N1 C14 164.4(3)
C12 C13 N1 C1 -155.8(4)
C8 C13 N1 C1 25.3(5)
C12 C13 N1 C14 14.1(5)
C8 C13 N1 C14 -164.8(3)
C15 C14 N1 C1 85.4(4)
C15 C14 N1 C13 -85.0(4)
C24 C23 N2 C32 152.8(4)
C22 C23 N2 C32 -27.4(5)
C24 C23 N2 C33 -14.9(5)
C22 C23 N2 C33 164.9(3)
C31 C32 N2 C23 -151.2(4)
C27 C32 N2 C23 29.2(5)
C31 C32 N2 C33 16.4(5)
C27 C32 N2 C33 -163.1(3)
C34 C33 N2 C23 83.5(4)
C34 C33 N2 C32 -84.5(4)
C9 C8 S1 C6 157.7(3)
C13 C8 S1 C6 -28.0(3)
C9 C8 S1 S2 28.0(6)
C13 C8 S1 S2 -157.7(3)
C5 C6 S1 C8 -159.1(3)
C1 C6 S1 C8 27.6(4)
C5 C6 S1 S2 7.2(3)
C1 C6 S1 S2 -166.1(3)
C28 C27 S2 C22 152.0(3)
C32 C27 S2 C22 -33.1(3)
C28 C27 S2 S1 47.6(5)
C32 C27 S2 S1 -137.4(3)
C21 C22 S2 C27 -151.1(3)
C23 C22 S2 C27 34.8(3)
C21 C22 S2 S1 0.9(3)
C23 C22 S2 S1 -173.2(3)
C8 S1 S2 C27 75.2(5)
C6 S1 S2 C27 -55.7(3)
C8 S1 S2 C22 -32.0(4)
C6 S1 S2 C22 -162.86(17)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24741237
