#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:34:17 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248390.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_7248390
loop_
_publ_author_name
'Sehlangia, Suman'
'Dogra, Surbhi'
'Mondal, Prosenjit'
'Pradeep, Chullikkattil P.'
_publ_section_title
;
 New 8-hydroxy quinoline-polycyclic aromatic hydrocarbon (PAH) conjugates
 and their sulfonated derivatives: effects of sulfonation and PAH size on
 their structural, supramolecular and cytotoxic properties
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2361
_journal_page_last               2372
_journal_paper_doi               10.1039/D4CE00105B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C37 H28 N2 O3 S'
_chemical_formula_sum            'C37 H28 N2 O3 S'
_chemical_formula_weight         580.712
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                103.279(5)
_cell_angle_beta                 103.085(5)
_cell_angle_gamma                96.474(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5913(7)
_cell_length_b                   11.8069(7)
_cell_length_c                   12.2854(7)
_cell_measurement_reflns_used    3361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7430
_cell_measurement_theta_min      3.8970
_cell_volume                     1434.23(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9886
_diffrn_measured_fraction_theta_max 0.9886
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  58.00   1.00    1.00    --   25.57  70.00 -52.00   72
  2  ω      8.00 109.00   1.00    1.00    --   25.57  77.00  30.00  101
  3  ω     89.00 132.00   1.00    2.00    --   66.78  61.00  60.00   43
  4  ω    108.00 146.00   1.00    2.00    --   66.78 111.00 120.00   38
  5  ω     98.00 178.00   1.00    7.50    --  108.00 138.00  90.00   80
  6  ω     76.00 149.00   1.00    2.00    --   66.78  77.00  90.00   73
  7  ω    116.00 176.00   1.00    7.50    --  108.00 -11.00 120.00   60
  8  ω    115.00 177.00   1.00    7.50    --  108.00 -21.00   0.00   62
  9  ω     99.00 153.00   1.00    7.50    --  108.00 -43.00 120.00   54
 10  ω     87.00 113.00   1.00    7.50    --  108.00-104.00 120.00   26
 11  ω     72.00 143.00   1.00    7.50    --  108.00 -89.00  30.00   71
 12  ω     57.00  97.00   1.00    1.00    --   25.57-178.00 -60.00   40
 13  ω     14.00 114.00   1.00    2.00    --   66.78-111.00 -60.00  100
 14  ω     59.00 136.00   1.00    7.50    --  108.00 -83.00-172.70   77
 15  ω     57.00 105.00   1.00    7.50    --  108.00 -98.00-173.17   48
 16  ω     31.00 146.00   1.00    7.50    --  108.00 -54.00-180.00  115
 17  ω     68.00 128.00   1.00    7.50    --  108.00  43.00  30.00   60
 18  ω     55.00 102.00   1.00    1.00    --   25.57  57.00 150.00   47
 19  ω     41.00  80.00   1.00    2.00    --   66.78  61.00  60.00   39
 20  ω     32.00  72.00   1.00    2.00    --   66.78  77.00  90.00   40
 21  ω     32.00 142.00   1.00    2.00    --   66.78  61.00 150.00  110
 22  ω     57.00 150.00   1.00    2.00    --   66.78 178.00 -30.00   93
 23  ω     34.00 144.00   1.00    2.00    --   66.78  45.00-150.00  110
 24  ω     33.00 143.00   1.00    7.50    --  108.00 -54.00   0.00  110
 25  ω     47.00  73.00   1.00    7.50    --  108.00-104.00 120.00   26
 26  ω     27.00 113.00   1.00    7.50    --  108.00-104.00  30.00   86
 27  ω     31.00  65.00   1.00    7.50    --  108.00 -89.00  30.00   34
 28  ω     31.00  77.00   1.00    7.50    --  108.00 -43.00 120.00   46
 29  ω     32.00 106.00   1.00    7.50    --  108.00 -11.00 120.00   74
 30  ω     23.00 107.00   1.00    7.50    --  108.00 -21.00   0.00   84
 31  ω     27.00  52.00   1.00    7.50    --  108.00 -83.00-172.70   25
 32  ω      9.00  52.00   1.00    1.00    --   25.57  57.00 150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1115610000
_diffrn_orient_matrix_UB_12      -0.0615406000
_diffrn_orient_matrix_UB_13      0.0501539000
_diffrn_orient_matrix_UB_21      0.0659143000
_diffrn_orient_matrix_UB_22      0.1161139000
_diffrn_orient_matrix_UB_23      0.0928552000
_diffrn_orient_matrix_UB_31      -0.0787682000
_diffrn_orient_matrix_UB_32      -0.0355419000
_diffrn_orient_matrix_UB_33      0.0817032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.9886
_diffrn_reflns_Laue_measured_fraction_max 0.9886
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8716
_diffrn_reflns_point_group_measured_fraction_full 0.9886
_diffrn_reflns_point_group_measured_fraction_max 0.9886
_diffrn_reflns_theta_full        66.8459
_diffrn_reflns_theta_max         66.85
_diffrn_reflns_theta_min         3.91
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             610.468
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.2341
_refine_diff_density_min         -0.3936
_refine_diff_density_rms         0.0509
_refine_ls_d_res_high            0.8385
_refine_ls_d_res_low             11.3164
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0575
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+0.2048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4152
_reflns_number_total             5036
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00105b2.cif
_cod_data_source_block           SY_278_Rt_Cu
_cod_depositor_comments
'Adding full bibliography for 7248386--7248390.cif.'
_cod_original_cell_volume        1434.23(17)
_cod_database_code               7248390
_chemical_oxdiff_formula         'C74  H56  N4  O6  S2  '
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C24(H24), C33(H33), C34(H34), C2(H2), C32(H32), C19(H19),
 C7(H7), C14(H14), C3(H3), C23(H23), C5(H5), C27(H27), C21(H21), C22(H22),
 C29(H29), C6(H6), C17(H17), C15(H15), C28(H28), C16(H16)
2.b Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C37(H37a,H37b,H37c)
;
_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 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.823
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
S1 S 0.81229(4) 0.20685(4) 0.51998(4) 0.05036(14) Uani 1.000000 .
O1 O 0.69617(12) 0.11361(11) 0.52874(11) 0.0471(3) Uani 1.000000 .
N1 N 0.44145(14) 0.15355(12) 0.47402(12) 0.0395(3) Uani 1.000000 .
O3 O 0.89346(15) 0.26440(15) 0.63352(14) 0.0679(4) Uani 1.000000 .
O2 O 0.86818(15) 0.13892(15) 0.43748(15) 0.0662(4) Uani 1.000000 .
N2 N 0.44222(17) 0.43694(16) 0.15835(16) 0.0569(4) Uani 1.000000 .
C12 C 0.08691(16) 0.20163(16) 0.16758(15) 0.0415(4) Uani 1.000000 .
C25 C 0.11398(16) 0.14317(16) 0.06325(15) 0.0423(4) Uani 1.000000 .
C9 C 0.49810(17) 0.15475(14) 0.58541(14) 0.0401(4) Uani 1.000000 .
C30 C 0.58946(17) 0.37185(16) 0.30821(16) 0.0434(4) Uani 1.000000 .
C11 C 0.13818(17) 0.17421(16) 0.27898(15) 0.0436(4) Uani 1.000000 .
H11 H 0.07716(17) 0.15775(16) 0.31949(15) 0.0523(5) Uiso 1.000000 R
C10 C 0.26275(17) 0.17074(16) 0.32704(15) 0.0424(4) Uani 1.000000 .
H10 H 0.32175(17) 0.17383(16) 0.28164(15) 0.0509(4) Uiso 1.000000 R
C8 C 0.63157(18) 0.14178(15) 0.61794(15) 0.0437(4) Uani 1.000000 .
C35 C 0.64456(16) 0.27926(16) 0.34833(15) 0.0418(4) Uani 1.000000 .
C13 C 0.00912(16) 0.29163(17) 0.16791(16) 0.0444(4) Uani 1.000000 .
C1 C 0.31555(17) 0.16241(15) 0.44589(15) 0.0402(4) Uani 1.000000 .
C31 C 0.50014(17) 0.34461(17) 0.19432(16) 0.0461(4) Uani 1.000000 .
C20 C 0.06625(17) 0.17980(18) -0.04056(16) 0.0475(4) Uani 1.000000 .
C24 C 0.18252(18) 0.04531(17) 0.05398(16) 0.0473(4) Uani 1.000000 .
H24 H 0.21288(18) 0.01879(17) 0.11921(16) 0.0567(5) Uiso 1.000000 R
C4 C 0.4298(2) 0.16898(16) 0.67318(16) 0.0475(4) Uani 1.000000 .
C33 C 0.5338(2) 0.14237(18) 0.16484(17) 0.0516(4) Uani 1.000000 .
H33 H 0.5168(2) 0.06669(18) 0.11536(17) 0.0619(5) Uiso 1.000000 R
C34 C 0.61246(18) 0.16293(16) 0.27404(17) 0.0479(4) Uani 1.000000 .
H34 H 0.64497(18) 0.10112(16) 0.29982(17) 0.0575(5) Uiso 1.000000 R
C18 C -0.03612(18) 0.32771(18) 0.06401(17) 0.0503(4) Uani 1.000000 .
C26 C 0.73103(17) 0.31095(17) 0.46220(16) 0.0454(4) Uani 1.000000 .
C2 C 0.23747(19) 0.17085(18) 0.52677(17) 0.0505(4) Uani 1.000000 .
H2 H 0.14804(19) 0.17267(18) 0.50317(17) 0.0606(5) Uiso 1.000000 R
C32 C 0.47780(19) 0.23194(18) 0.12488(16) 0.0512(4) Uani 1.000000 .
H32 H 0.42439(19) 0.21448(18) 0.04972(16) 0.0614(5) Uiso 1.000000 R
C19 C -0.00554(19) 0.27135(19) -0.03698(17) 0.0539(5) Uani 1.000000 .
H19 H -0.03399(19) 0.29571(19) -0.10388(17) 0.0647(6) Uiso 1.000000 R
C7 C 0.6950(2) 0.14580(19) 0.72899(18) 0.0562(5) Uani 1.000000 .
H7 H 0.7823(2) 0.13554(19) 0.74736(18) 0.0675(6) Uiso 1.000000 R
C14 C -0.02352(19) 0.35328(19) 0.26979(18) 0.0542(5) Uani 1.000000 .
H14 H 0.00394(19) 0.33169(19) 0.33842(18) 0.0651(6) Uiso 1.000000 R
C3 C 0.2953(2) 0.17621(19) 0.63883(17) 0.0545(5) Uani 1.000000 .
H3 H 0.2460(2) 0.18468(19) 0.69306(17) 0.0654(6) Uiso 1.000000 R
C23 C 0.20414(19) -0.00971(19) -0.04847(18) 0.0541(5) Uani 1.000000 .
H23 H 0.24879(19) -0.07337(19) -0.05232(18) 0.0650(5) Uiso 1.000000 R
C5 C 0.4972(2) 0.1753(2) 0.78850(17) 0.0615(5) Uani 1.000000 .
H5 H 0.4527(2) 0.1860(2) 0.84623(17) 0.0738(6) Uiso 1.000000 R
C27 C 0.7614(2) 0.42442(18) 0.53062(17) 0.0554(5) Uani 1.000000 .
H27 H 0.8159(2) 0.44173(18) 0.60536(17) 0.0665(6) Uiso 1.000000 R
C21 C 0.0928(2) 0.1197(2) -0.14549(17) 0.0573(5) Uani 1.000000 .
H21 H 0.0636(2) 0.1436(2) -0.21250(17) 0.0688(6) Uiso 1.000000 R
C22 C 0.1597(2) 0.0285(2) -0.14930(18) 0.0598(5) Uani 1.000000 .
H22 H 0.1765(2) -0.0093(2) -0.21846(18) 0.0717(6) Uiso 1.000000 R
C29 C 0.6279(2) 0.48901(17) 0.37937(19) 0.0544(5) Uani 1.000000 .
H29 H 0.5963(2) 0.55005(17) 0.35152(19) 0.0653(5) Uiso 1.000000 R
C6 C 0.6265(2) 0.1657(2) 0.81527(18) 0.0650(6) Uani 1.000000 .
H6 H 0.6703(2) 0.1723(2) 0.89175(18) 0.0780(7) Uiso 1.000000 R
C17 C -0.1095(2) 0.4221(2) 0.0676(2) 0.0679(6) Uani 1.000000 .
H17 H -0.1390(2) 0.4459(2) 0.0006(2) 0.0815(7) Uiso 1.000000 R
C15 C -0.0935(2) 0.4424(2) 0.2684(2) 0.0661(6) Uani 1.000000 .
H15 H -0.1132(2) 0.4808(2) 0.3359(2) 0.0794(7) Uiso 1.000000 R
C28 C 0.7103(2) 0.51452(18) 0.48772(19) 0.0623(5) Uani 1.000000 .
H28 H 0.7326(2) 0.59209(18) 0.53343(19) 0.0748(6) Uiso 1.000000 R
C36 C 0.3846(3) 0.4135(3) 0.0341(2) 0.0760(7) Uani 1.000000 .
H36a H 0.4472(8) 0.3861(19) -0.0069(2) 0.1140(11) Uiso 1.000000 GR
H36b H 0.3070(13) 0.3540(14) 0.0110(4) 0.1140(11) Uiso 1.000000 GR
H36c H 0.362(2) 0.4847(5) 0.0162(3) 0.1140(11) Uiso 1.000000 GR
C16 C -0.1369(3) 0.4775(3) 0.1662(2) 0.0764(7) Uani 1.000000 .
H16 H -0.1845(3) 0.5390(3) 0.1667(2) 0.0917(8) Uiso 1.000000 R
C37 C 0.3514(2) 0.4848(2) 0.2230(3) 0.0768(7) Uani 1.000000 .
H37a H 0.2671(7) 0.4339(11) 0.1941(13) 0.1152(11) Uiso 1.000000 GR
H37b H 0.3855(11) 0.4899(19) 0.3036(4) 0.1152(11) Uiso 1.000000 GR
H37c H 0.3420(17) 0.5622(8) 0.2136(16) 0.1152(11) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 7 0.0978
5 -3 3 0.0460
0 7 0 0.0701
-4 -4 6 0.0833
-2 -7 4 0.0777
1 -7 -1 0.1055
5 0 -7 0.0845
-3 7 -2 0.0594
7 -1 -4 0.0761
-6 5 -1 0.0501
5 1 3 0.0588
2 1 -8 0.0832
-4 -6 4 0.0755
-3 6 -5 0.0469
-5 3 -4 0.0262
-6 -2 1 0.0535
-5 -3 -2 0.0503
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
O3 S1 O1 109.25(9) . . ?
O2 S1 O1 103.37(9) . . ?
O2 S1 O3 119.23(10) . . ?
C26 S1 O1 104.26(8) . . ?
C26 S1 O3 109.02(10) . . ?
C26 S1 O2 110.56(9) . . ?
C8 O1 S1 120.48(11) . . ?
C1 N1 C9 118.13(15) . . ?
C36 N2 C31 115.30(19) . . ?
C37 N2 C31 115.31(17) . . ?
C37 N2 C36 110.5(2) . . ?
C11 C12 C25 122.78(16) . . ?
C13 C12 C25 119.88(16) . . ?
C13 C12 C11 117.33(16) . . ?
C20 C25 C12 119.28(17) . . ?
C24 C25 C12 123.10(16) . . ?
C24 C25 C20 117.56(17) . . ?
C8 C9 N1 119.76(16) . . ?
C4 C9 N1 123.15(16) . . ?
C4 C9 C8 117.08(16) . . ?
C31 C30 C35 119.35(16) . . ?
C29 C30 C35 119.10(17) . . ?
C29 C30 C31 121.50(18) . . ?
H11 C11 C12 116.78(9) . . ?
C10 C11 C12 126.44(16) . . ?
C10 C11 H11 116.78(11) . . ?
H10 C10 C11 117.18(11) . . ?
C1 C10 C11 125.64(17) . . ?
C1 C10 H10 117.18(10) . . ?
C9 C8 O1 117.53(15) . . ?
C7 C8 O1 119.75(17) . . ?
C7 C8 C9 122.49(18) . . ?
C34 C35 C30 119.13(16) . . ?
C26 C35 C30 116.98(16) . . ?
C26 C35 C34 123.88(17) . . ?
C18 C13 C12 119.89(17) . . ?
C14 C13 C12 122.87(17) . . ?
C14 C13 C18 117.20(18) . . ?
C10 C1 N1 115.60(15) . . ?
C2 C1 N1 122.60(16) . . ?
C2 C1 C10 121.69(16) . . ?
C30 C31 N2 118.34(17) . . ?
C32 C31 N2 122.97(18) . . ?
C32 C31 C30 118.67(17) . . ?
C19 C20 C25 119.71(18) . . ?
C21 C20 C25 118.90(19) . . ?
C21 C20 C19 121.38(18) . . ?
H24 C24 C25 119.42(10) . . ?
C23 C24 C25 121.16(19) . . ?
C23 C24 H24 119.42(13) . . ?
C3 C4 C9 116.68(16) . . ?
C5 C4 C9 119.91(19) . . ?
C5 C4 C3 123.41(19) . . ?
C34 C33 H33 119.08(12) . . ?
C32 C33 H33 119.08(11) . . ?
C32 C33 C34 121.84(18) . . ?
C33 C34 C35 119.59(18) . . ?
H34 C34 C35 120.21(11) . . ?
H34 C34 C33 120.21(12) . . ?
C19 C18 C13 119.34(18) . . ?
C17 C18 C13 118.9(2) . . ?
C17 C18 C19 121.71(19) . . ?
C35 C26 S1 121.74(14) . . ?
C27 C26 S1 115.92(15) . . ?
C27 C26 C35 122.25(18) . . ?
H2 C2 C1 120.43(10) . . ?
C3 C2 C1 119.14(18) . . ?
C3 C2 H2 120.43(12) . . ?
C33 C32 C31 121.22(18) . . ?
H32 C32 C31 119.39(12) . . ?
H32 C32 C33 119.39(11) . . ?
C18 C19 C20 121.81(18) . . ?
H19 C19 C20 119.10(11) . . ?
H19 C19 C18 119.10(11) . . ?
H7 C7 C8 120.44(13) . . ?
C6 C7 C8 119.1(2) . . ?
C6 C7 H7 120.44(12) . . ?
H14 C14 C13 119.27(11) . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.27(14) . . ?
C2 C3 C4 120.17(18) . . ?
H3 C3 C4 119.92(11) . . ?
H3 C3 C2 119.92(12) . . ?
H23 C23 C24 119.53(13) . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23 119.53(13) . . ?
H5 C5 C4 119.82(13) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.82(12) . . ?
H27 C27 C26 120.14(12) . . ?
C28 C27 C26 119.73(19) . . ?
C28 C27 H27 120.14(12) . . ?
H21 C21 C20 119.40(12) . . ?
C22 C21 C20 121.2(2) . . ?
C22 C21 H21 119.40(12) . . ?
C21 C22 C23 120.21(19) . . ?
H22 C22 C23 119.89(13) . . ?
H22 C22 C21 119.89(12) . . ?
H29 C29 C30 119.23(12) . . ?
C28 C29 C30 121.53(19) . . ?
C28 C29 H29 119.23(12) . . ?
C5 C6 C7 120.93(19) . . ?
H6 C6 C7 119.53(12) . . ?
H6 C6 C5 119.53(12) . . ?
H17 C17 C18 119.32(13) . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.32(14) . . ?
H15 C15 C14 119.54(14) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.54(14) . . ?
C29 C28 C27 120.27(19) . . ?
H28 C28 C27 119.86(12) . . ?
H28 C28 C29 119.86(12) . . ?
H36a C36 N2 109.5 . . ?
H36b C36 N2 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 N2 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
C15 C16 C17 120.1(2) . . ?
H16 C16 C17 119.93(14) . . ?
H16 C16 C15 119.93(14) . . ?
H37a C37 N2 109.5 . . ?
H37b C37 N2 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 N2 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
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
S1 O1 1.5954(14) . ?
S1 O3 1.4270(15) . ?
S1 O2 1.4234(16) . ?
S1 C26 1.7657(19) . ?
O1 C8 1.415(2) . ?
N1 C9 1.360(2) . ?
N1 C1 1.322(2) . ?
N2 C31 1.418(2) . ?
N2 C36 1.458(3) . ?
N2 C37 1.462(3) . ?
C12 C25 1.416(2) . ?
C12 C11 1.476(2) . ?
C12 C13 1.416(3) . ?
C25 C20 1.442(2) . ?
C25 C24 1.429(3) . ?
C9 C8 1.415(3) . ?
C9 C4 1.418(3) . ?
C30 C35 1.428(3) . ?
C30 C31 1.443(2) . ?
C30 C29 1.414(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.327(2) . ?
C10 H10 0.9300 . ?
C10 C1 1.471(2) . ?
C8 C7 1.365(3) . ?
C35 C34 1.419(2) . ?
C35 C26 1.428(2) . ?
C13 C18 1.435(3) . ?
C13 C14 1.432(3) . ?
C1 C2 1.423(2) . ?
C31 C32 1.367(3) . ?
C20 C19 1.388(3) . ?
C20 C21 1.426(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.359(3) . ?
C4 C3 1.410(3) . ?
C4 C5 1.416(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.361(3) . ?
C33 C32 1.400(3) . ?
C34 H34 0.9300 . ?
C18 C19 1.392(3) . ?
C18 C17 1.427(3) . ?
C26 C27 1.367(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(3) . ?
C32 H32 0.9300 . ?
C19 H19 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.406(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.354(3) . ?
C3 H3 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.414(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.351(3) . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.362(3) . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.348(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.407(4) . ?
C28 H28 0.9300 . ?
C36 H36a 0.9600 . ?
C36 H36b 0.9600 . ?
C36 H36c 0.9600 . ?
C16 H16 0.9300 . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 O1 C8 C9 112.55(13) . . . . ?
S1 O1 C8 C7 -72.79(15) . . . . ?
S1 C26 C35 C30 -176.85(14) . . . . ?
S1 C26 C35 C34 2.43(19) . . . . ?
S1 C26 C27 C28 174.57(16) . . . . ?
O1 C8 C9 N1 -7.51(18) . . . . ?
O1 C8 C9 C4 172.70(15) . . . . ?
O1 C8 C7 C6 -175.55(18) . . . . ?
N1 C9 C8 C7 177.99(16) . . . . ?
N1 C9 C4 C3 3.1(2) . . . . ?
N1 C9 C4 C5 -176.84(18) . . . . ?
N1 C1 C10 C11 176.39(16) . . . . ?
N1 C1 C2 C3 3.5(2) . . . . ?
N2 C31 C30 C35 177.28(16) . . . . ?
N2 C31 C30 C29 -5.3(2) . . . . ?
N2 C31 C32 C33 -178.09(18) . . . . ?
C12 C25 C20 C19 -0.13(19) . . . . ?
C12 C25 C20 C21 -179.37(16) . . . . ?
C12 C25 C24 C23 178.69(18) . . . . ?
C12 C11 C10 C1 169.45(17) . . . . ?
C12 C13 C18 C19 1.6(2) . . . . ?
C12 C13 C18 C17 -177.28(19) . . . . ?
C12 C13 C14 C15 177.2(2) . . . . ?
C25 C20 C19 C18 -1.6(2) . . . . ?
C25 C20 C21 C22 1.0(2) . . . . ?
C25 C24 C23 C22 0.2(2) . . . . ?
C9 C8 C7 C6 -1.2(2) . . . . ?
C9 C4 C3 C2 -0.7(2) . . . . ?
C9 C4 C5 C6 -1.2(2) . . . . ?
C30 C35 C34 C33 2.3(2) . . . . ?
C30 C35 C26 C27 -0.4(2) . . . . ?
C30 C31 C32 C33 3.7(2) . . . . ?
C30 C29 C28 C27 1.4(2) . . . . ?
C11 C10 C1 C2 -7.4(2) . . . . ?
C10 C1 C2 C3 -172.49(19) . . . . ?
C8 C7 C6 C5 3.1(2) . . . . ?
C35 C34 C33 C32 -3.2(2) . . . . ?
C35 C26 C27 C28 -2.1(2) . . . . ?
C13 C18 C19 C20 0.9(2) . . . . ?
C13 C18 C17 C16 -0.0(2) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C1 C2 C3 C4 -2.4(2) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C20 C19 C18 C17 179.8(2) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
C24 C23 C22 C21 -1.1(2) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C18 C17 C16 C15 -0.3(3) . . . . ?
C26 C27 C28 C29 1.6(2) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0000 -2.0001 6.9999 0.0279 0.1541 0.9581
5.0000 -2.9998 3.0000 0.8929 0.2598 -0.0421
-0.0000 6.9999 0.0000 -0.4308 0.8128 -0.2488
-4.0000 -4.0001 5.9999 0.1008 -0.1710 0.9475
-2.0000 -7.0000 3.9999 0.4083 -0.5732 0.7331
1.0000 -6.9999 -1.0000 0.4922 -0.8397 0.0883
5.0000 0.0001 -6.9999 0.2067 -0.3204 -0.9658
-3.0000 6.9998 -2.0000 -0.8658 0.4293 -0.1759
7.0000 -0.9998 -3.9999 0.6418 -0.0261 -0.8426
-6.0000 4.9998 -1.0000 -1.0272 0.0922 0.2132
5.0000 1.0001 3.0000 0.6467 0.7243 -0.1843
2.0000 1.0000 -7.9999 -0.2396 -0.4949 -0.8467
-4.0000 -6.0001 3.9999 0.1236 -0.5889 0.8551
-3.0000 5.9998 -5.0000 -0.9547 0.0346 -0.3855
-5.0000 2.9998 -4.0000 -0.9430 -0.3527 -0.0396
-6.0000 -2.0002 0.9999 -0.4961 -0.5349 0.6254
-5.0000 -3.0001 -2.0001 -0.4735 -0.8636 0.3371
