#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:37:59 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/11/7131149.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_7131149
loop_
_publ_author_name
'Harada, Kaho'
'Hasegawa, Chika'
'Matsumoto, Taisuke'
'Sugishita, Hiroki'
'Kitamura, Chitoshi'
'Higashibayashi, Shuhei'
'Hasegawa, Masashi'
'Suzuki, Shuichi'
'Kato, Shin-Ichiro'
_publ_section_title
;
 A double-helical S,C-bridged tetraphenyl-para-phenylenediamine and
 its persistent radical cation.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1301
_journal_page_last               1304
_journal_paper_doi               10.1039/d2cc06144a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C36 H28 N2 S2'
_chemical_formula_sum            'C36 H28 N2 S2'
_chemical_formula_weight         552.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-13 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.8351(9)
_cell_length_b                   12.3566(5)
_cell_length_c                   8.2933(3)
_cell_measurement_reflns_used    10845
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.6810
_cell_measurement_theta_min      2.2350
_cell_volume                     2647.50(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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_temperature      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  79.00   0.50   10.00    --  -10.20  45.00  90.00  148
  2  ω    -99.00 -31.00   0.50   10.00    --  -10.20  45.00 150.00  136
  3  ω    -15.00  79.00   0.50   10.00    --  -10.20  45.00 150.00  188
  4  ω    -99.00 -19.00   0.50   10.00    --  -10.20  45.00  90.00  160
  5  ω    -17.00  10.00   0.50   10.00    --  -10.20  45.00 -18.33   54
  6  ω    -56.00 -30.00   0.50   10.00    --  -10.20  45.00 -18.33   52
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0073326000
_diffrn_orient_matrix_UB_12      0.0532156000
_diffrn_orient_matrix_UB_13      0.0226531000
_diffrn_orient_matrix_UB_21      -0.0261247000
_diffrn_orient_matrix_UB_22      0.0170823000
_diffrn_orient_matrix_UB_23      -0.0072710000
_diffrn_orient_matrix_UB_31      -0.0043203000
_diffrn_orient_matrix_UB_32      -0.0128990000
_diffrn_orient_matrix_UB_33      0.0821495000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28457
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.281
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2234 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0322
_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)+(0.0407P)²+0.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                5402
_reflns_number_total             5846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06144a2.cif
_cod_data_source_block           ks2110b
_cod_depositor_comments
'Adding full bibliography for 7131149--7131152.cif.'
_cod_database_code               7131149
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     100K
_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 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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:
 C1(H1), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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 1.043
_oxdiff_exptl_absorpt_empirical_full_min 0.962
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'
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 0.32091(9) 0.38928(18) 0.5990(3) 0.0146(5) Uani 1 1 d . . . . .
H1 H 0.294311 0.358719 0.663675 0.018 Uiso 1 1 calc R . . . .
C2 C 0.31319(8) 0.49116(18) 0.5299(3) 0.0141(5) Uani 1 1 d . . . . .
C3 C 0.35169(9) 0.53824(17) 0.4347(3) 0.0146(5) Uani 1 1 d . . . . .
C4 C 0.34104(9) 0.64436(18) 0.3462(3) 0.0150(5) Uani 1 1 d . . . . .
C5 C 0.39129(9) 0.7034(2) 0.3035(3) 0.0213(5) Uani 1 1 d . . . . .
H5A H 0.383075 0.771627 0.248870 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.412169 0.657859 0.231870 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.410796 0.718573 0.402267 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.31192(9) 0.61680(19) 0.1889(3) 0.0179(5) Uani 1 1 d . . . . .
H6A H 0.280353 0.576378 0.214669 0.027 Uiso 1 1 calc GR . . . .
H6B H 0.334197 0.572667 0.119422 0.027 Uiso 1 1 calc GR . . . .
H6C H 0.302735 0.683875 0.132682 0.027 Uiso 1 1 calc GR . . . .
C7 C 0.30450(9) 0.71342(18) 0.4462(3) 0.0166(5) Uani 1 1 d . . . . .
C8 C 0.30228(10) 0.82609(19) 0.4311(3) 0.0211(5) Uani 1 1 d . . . . .
H8 H 0.328567 0.862286 0.371895 0.025 Uiso 1 1 calc R . . . .
C9 C 0.26305(11) 0.8861(2) 0.4998(3) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.262219 0.962487 0.486708 0.030 Uiso 1 1 calc R . . . .
C10 C 0.22483(10) 0.8342(2) 0.5881(3) 0.0241(6) Uani 1 1 d . . . . .
H10 H 0.196890 0.874431 0.632211 0.029 Uiso 1 1 calc R . . . .
C11 C 0.22754(9) 0.72283(19) 0.6118(3) 0.0195(5) Uani 1 1 d . . . . .
C12 C 0.26689(9) 0.66245(18) 0.5403(3) 0.0168(5) Uani 1 1 d . . . . .
C13 C 0.21791(9) 0.4959(2) 0.5362(3) 0.0155(5) Uani 1 1 d . . . . .
C14 C 0.21268(9) 0.40483(18) 0.4392(3) 0.0181(5) Uani 1 1 d . . . . .
H14 H 0.242450 0.372571 0.392183 0.022 Uiso 1 1 calc R . . . .
C15 C 0.16411(10) 0.3609(2) 0.4109(3) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.160751 0.298519 0.344839 0.028 Uiso 1 1 calc R . . . .
C16 C 0.12020(10) 0.4080(2) 0.4789(3) 0.0267(6) Uani 1 1 d . . . . .
H16 H 0.086961 0.377833 0.459245 0.032 Uiso 1 1 calc R . . . .
C17 C 0.12522(9) 0.4979(2) 0.5743(3) 0.0248(6) Uani 1 1 d . . . . .
H17 H 0.095314 0.530746 0.619635 0.030 Uiso 1 1 calc R . . . .
C18 C 0.17396(9) 0.5415(2) 0.6053(3) 0.0192(5) Uani 1 1 d . . . . .
C19 C 0.39740(9) 0.48178(18) 0.4140(3) 0.0152(5) Uani 1 1 d . . . . .
H19 H 0.424337 0.513102 0.351505 0.018 Uiso 1 1 calc R . . . .
C20 C 0.40489(9) 0.38055(18) 0.4822(3) 0.0149(5) Uani 1 1 d . . . . .
C21 C 0.36649(9) 0.33141(18) 0.5757(3) 0.0147(5) Uani 1 1 d . . . . .
C22 C 0.37776(9) 0.22109(18) 0.6522(3) 0.0154(5) Uani 1 1 d . . . . .
C23 C 0.40913(10) 0.2375(2) 0.8089(3) 0.0203(5) Uani 1 1 d . . . . .
H23A H 0.439695 0.281912 0.786026 0.030 Uiso 1 1 calc GR . . . .
H23B H 0.420095 0.167010 0.850829 0.030 Uiso 1 1 calc GR . . . .
H23C H 0.387491 0.274070 0.889241 0.030 Uiso 1 1 calc GR . . . .
C24 C 0.32773(9) 0.16115(18) 0.6945(3) 0.0191(5) Uani 1 1 d . . . . .
H24A H 0.307121 0.205344 0.768738 0.029 Uiso 1 1 calc GR . . . .
H24B H 0.336202 0.092010 0.746036 0.029 Uiso 1 1 calc GR . . . .
H24C H 0.307830 0.147731 0.595929 0.029 Uiso 1 1 calc GR . . . .
C25 C 0.41180(9) 0.15530(19) 0.5382(3) 0.0153(5) Uani 1 1 d . . . . .
C26 C 0.41015(9) 0.04256(19) 0.5286(3) 0.0179(5) Uani 1 1 d . . . . .
H26 H 0.384589 0.003946 0.587520 0.021 Uiso 1 1 calc R . . . .
C27 C 0.44531(10) -0.01385(19) 0.4343(3) 0.0209(5) Uani 1 1 d . . . . .
H27 H 0.444204 -0.090687 0.432558 0.025 Uiso 1 1 calc R . . . .
C28 C 0.48194(9) 0.03972(19) 0.3427(3) 0.0185(5) Uani 1 1 d . . . . .
H28 H 0.506190 0.000489 0.279470 0.022 Uiso 1 1 calc R . . . .
C29 C 0.48254(9) 0.15225(18) 0.3450(3) 0.0163(5) Uani 1 1 d . . . . .
C30 C 0.44870(9) 0.20964(17) 0.4447(3) 0.0149(5) Uani 1 1 d . . . . .
C31 C 0.49913(8) 0.37676(18) 0.4357(3) 0.0156(5) Uani 1 1 d . . . . .
C32 C 0.50988(9) 0.46884(19) 0.5269(3) 0.0171(5) Uani 1 1 d . . . . .
H32 H 0.485264 0.494457 0.602978 0.021 Uiso 1 1 calc R . . . .
C33 C 0.55635(10) 0.5230(2) 0.5069(3) 0.0199(5) Uani 1 1 d . . . . .
H33 H 0.563010 0.587144 0.566647 0.024 Uiso 1 1 calc R . . . .
C34 C 0.59322(9) 0.4842(2) 0.4000(3) 0.0207(5) Uani 1 1 d . . . . .
H34 H 0.624775 0.522417 0.385133 0.025 Uiso 1 1 calc R . . . .
C35 C 0.58404(9) 0.39000(19) 0.3152(3) 0.0190(5) Uani 1 1 d . . . . .
H35 H 0.609989 0.361277 0.246268 0.023 Uiso 1 1 calc R . . . .
C36 C 0.53674(9) 0.33713(18) 0.3309(3) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.26642(7) 0.54802(15) 0.5582(2) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.45107(7) 0.32342(14) 0.4487(3) 0.0163(4) Uani 1 1 d . . . . .
S1 S 0.18067(2) 0.65633(5) 0.72990(8) 0.02400(15) Uani 1 1 d . . . . .
S2 S 0.52268(2) 0.22413(4) 0.20954(8) 0.01991(14) 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'
N N 0.0061 0.0033 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -5 10 0.0739
35 -4 2 0.0482
8 4 -11 0.0721
-35 4 -2 0.0255
-2 4 11 0.0765
9 17 -1 0.0394
-8 -17 -1 0.0076
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
C21 C1 C2 121.8(2) . . ?
C1 C2 N1 120.0(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 N1 119.6(2) . . ?
C2 C3 C4 120.1(2) . . ?
C19 C3 C2 117.9(2) . . ?
C19 C3 C4 121.8(2) . . ?
C3 C4 C5 111.58(19) . . ?
C3 C4 C6 107.71(18) . . ?
C5 C4 C6 108.8(2) . . ?
C7 C4 C3 109.4(2) . . ?
C7 C4 C5 112.70(19) . . ?
C7 C4 C6 106.40(19) . . ?
C8 C7 C4 122.4(2) . . ?
C12 C7 C4 119.0(2) . . ?
C12 C7 C8 118.1(2) . . ?
C9 C8 C7 121.9(2) . . ?
C8 C9 C10 119.5(2) . . ?
C9 C10 C11 119.8(2) . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 S1 120.3(2) . . ?
C12 C11 S1 119.25(18) . . ?
C7 C12 N1 120.9(2) . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 N1 118.8(2) . . ?
C14 C13 C18 119.2(2) . . ?
C14 C13 N1 121.8(2) . . ?
C18 C13 N1 118.9(2) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 C16 120.3(3) . . ?
C17 C16 C15 119.6(2) . . ?
C16 C17 C18 120.3(2) . . ?
C13 C18 C17 120.4(2) . . ?
C13 C18 S1 119.14(19) . . ?
C17 C18 S1 120.5(2) . . ?
C3 C19 C20 121.6(2) . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 N2 119.2(2) . . ?
C21 C20 N2 119.4(2) . . ?
C1 C21 C20 117.0(2) . . ?
C1 C21 C22 124.1(2) . . ?
C20 C21 C22 118.8(2) . . ?
C21 C22 C23 109.33(19) . . ?
C24 C22 C21 111.42(19) . . ?
C24 C22 C23 108.3(2) . . ?
C25 C22 C21 109.14(19) . . ?
C25 C22 C23 106.77(19) . . ?
C25 C22 C24 111.79(19) . . ?
C26 C25 C22 123.3(2) . . ?
C26 C25 C30 117.9(2) . . ?
C30 C25 C22 118.7(2) . . ?
C27 C26 C25 120.9(2) . . ?
C28 C27 C26 121.2(2) . . ?
C27 C28 C29 118.6(2) . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 S2 120.01(19) . . ?
C30 C29 S2 119.23(17) . . ?
C25 C30 N2 119.7(2) . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 N2 119.6(2) . . ?
C32 C31 N2 121.0(2) . . ?
C36 C31 C32 119.1(2) . . ?
C36 C31 N2 119.8(2) . . ?
C33 C32 C31 120.2(2) . . ?
C32 C33 C34 120.3(2) . . ?
C35 C34 C33 119.9(2) . . ?
C34 C35 C36 120.0(2) . . ?
C31 C36 S2 119.48(18) . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 S2 120.05(19) . . ?
C2 N1 C12 117.92(19) . . ?
C2 N1 C13 120.39(19) . . ?
C13 N1 C12 116.44(19) . . ?
C30 N2 C20 117.80(18) . . ?
C30 N2 C31 120.24(18) . . ?
C31 N2 C20 121.64(17) . . ?
C11 S1 C18 96.72(12) . . ?
C36 S2 C29 99.00(11) . . ?
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 1.398(3) . ?
C1 C21 1.391(3) . ?
C2 C3 1.397(3) . ?
C2 N1 1.417(3) . ?
C3 C4 1.527(3) . ?
C3 C19 1.382(3) . ?
C4 C5 1.531(3) . ?
C4 C6 1.544(3) . ?
C4 C7 1.519(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.396(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.391(3) . ?
C11 C12 1.394(3) . ?
C11 S1 1.761(3) . ?
C12 N1 1.422(3) . ?
C13 C14 1.390(3) . ?
C13 C18 1.391(3) . ?
C13 N1 1.421(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.394(4) . ?
C16 C17 1.371(4) . ?
C17 C18 1.393(3) . ?
C18 S1 1.764(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.398(3) . ?
C20 N2 1.414(3) . ?
C21 C22 1.531(3) . ?
C22 C23 1.545(3) . ?
C22 C24 1.531(3) . ?
C22 C25 1.525(3) . ?
C25 C26 1.396(3) . ?
C25 C30 1.400(3) . ?
C26 C27 1.387(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.391(3) . ?
C29 C30 1.397(3) . ?
C29 S2 1.768(2) . ?
C30 N2 1.408(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.393(3) . ?
C31 N2 1.410(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.387(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.392(3) . ?
C36 S2 1.759(2) . ?
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
12.1393 -5.4651 10.4097 0.0340 -0.4862 0.8732
34.5054 -4.4107 2.2583 0.0695 -0.9932 0.0933
7.9259 3.7344 -11.1460 0.0044 -0.0622 -0.9981
-34.7971 4.2831 -1.8723 -0.0696 0.9958 -0.0587
-1.6412 4.2295 11.3186 0.4694 0.0328 0.8824
8.6817 16.9121 -0.5979 0.9501 0.0664 -0.3048
-8.2628 -16.9420 -0.7074 -0.9782 -0.0684 0.1961
