#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:37:59 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/11/7131152.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_7131152
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, C2 F6 N O4 S2, C0.5 H2 Cl'
_chemical_formula_sum            'C38.5 H30 Cl F6 N3 O4 S4'
_chemical_formula_weight         876.34
_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_creation_date             2022-02-01
_audit_creation_method
;
Olex2 1.5-ac5-020
(compiled 2021.11.16 svn.r5db059d7 for Rigaku Oxford Diffraction, GUI svn.r6430)
;
_audit_update_record
;
2022-06-13 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.638(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.1922(15)
_cell_length_b                   9.4751(3)
_cell_length_c                   28.2134(13)
_cell_measurement_reflns_used    10105
_cell_measurement_temperature    100.06(10)
_cell_measurement_theta_max      75.6240
_cell_measurement_theta_min      3.2070
_cell_volume                     7453.4(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.06(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 150.00   0.50    0.05    --  107.00  30.00  90.00  102
  2  ω    104.00 176.00   0.50    0.05    --  107.00  45.00 150.00  144
  3  ω    108.00 157.00   0.50    0.05    --  107.00  30.00 120.00   98
  4  ω    102.00 128.00   0.50    0.05    --  107.00  15.00  60.00   52
  5  ω     99.00 127.00   0.50    0.05    --  107.00  15.00 -30.00   56
  6  ω    100.00 167.00   0.50    0.05    --  107.00  30.00-120.00  134
  7  ω    110.00 136.00   0.50    0.05    --  107.00 125.00 120.00   52
  8  ω    146.00 172.00   0.50    0.05    --  107.00 125.00 120.00   52
  9  ω    -29.00  -4.00   0.50    0.05    --   44.35 -38.00-180.00   50
 10  ω     33.00  74.00   0.50    0.05    --  107.00 -77.00-180.00   82
 11  ω     43.00  68.00   0.50    0.05    --  107.00 -77.00 -30.00   50
 12  ω     39.00  77.00   0.50    0.05    --  107.00 -77.00 120.00   76
 13  ω     68.00  94.00   0.50    0.05    --  107.00 -88.00  90.88   52
 14  ω     44.00  84.00   0.50    0.05    --  107.00 -94.00  60.00   80
 15  ω     42.00  94.00   0.50    0.05    --  107.00 -98.00  94.99  104
 16  ω     70.00  95.00   0.50    0.05    --  107.00 -90.00 120.75   50
 17  ω     63.00  95.00   0.50    0.05    --  107.00 -90.00 101.34   64
 18  ω     33.00  59.00   0.50    0.05    --  107.00 -90.00 101.34   52
 19  ω     40.00  66.00   0.50    0.05    --  107.00 -90.00 120.75   52
 20  ω     37.00  69.00   0.50    0.05    --  107.00-125.00-120.00   64
 21  ω     48.00  83.00   0.50    0.05    --  107.00 -94.00-120.00   70
 22  ω     65.00  91.00   0.50    0.05    --  107.00 -94.00-180.00   52
 23  ω   -126.00-100.00   0.50    0.05    -- -104.00 -15.00  90.00   52
 24  ω   -126.00-100.00   0.50    0.05    -- -104.00 -30.00 150.00   52
 25  ω   -159.00-133.00   0.50    0.05    -- -104.00 -30.00 150.00   52
 26  ω   -143.00-108.00   0.50    0.05    -- -104.00 -77.00 -90.00   70
 27  ω    -95.00 -64.00   0.50    0.05    -- -104.00  91.00 162.12   62
 28  ω    -64.00 -10.00   0.50    0.05    --  -44.35  77.00  60.00  108
 29  ω    -11.00  27.00   0.50    0.05    --  -44.35  38.00 120.00   76
 30  ω    -16.00  28.00   0.50    0.05    --  -44.35  38.00  90.00   88
 31  ω    -17.00  32.00   0.50    0.05    --  -44.35  38.00 -30.00   98
 32  ω    -15.00  27.00   0.50    0.05    --  -44.35  38.00-150.00   84
 33  ω    -17.00  30.00   0.50    0.05    --  -44.35  38.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0533909000
_diffrn_orient_matrix_UB_12      0.0066288000
_diffrn_orient_matrix_UB_13      0.0403560000
_diffrn_orient_matrix_UB_21      -0.0139225000
_diffrn_orient_matrix_UB_22      -0.0074643000
_diffrn_orient_matrix_UB_23      0.0458710000
_diffrn_orient_matrix_UB_31      0.0028103000
_diffrn_orient_matrix_UB_32      -0.1622865000
_diffrn_orient_matrix_UB_33      -0.0004820000
_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  0.0771
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27685
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.771
_diffrn_reflns_theta_min         3.170
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.41a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0452
_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)+(0.0401P)²+7.6756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5441
_reflns_number_total             7571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06144a2.cif
_cod_data_source_block           ks2201d_auto
_cod_depositor_comments
'Adding full bibliography for 7131149--7131152.cif.'
_cod_original_formula_sum        'C38.50 H30 Cl F6 N3 O4 S4'
_cod_database_code               7131152
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.343
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H57C)=Sof(H57D)=Sof(Cl)=1-FVAR(1)
 Sof(Cl56)=Sof(H57A)=Sof(H57B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C57(H57C,H57D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C32(H32), C17(H17), C9(H9), C31(H31), C23(H23), C38(H38), C6(H6),
 C29(H29), C37(H37), C36(H36), C8(H8), C25(H25), C7(H7), C30(H30), C24(H24)
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_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 1.261
_oxdiff_exptl_absorpt_empirical_full_min 0.815
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_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
S27 S 0.74809(2) 0.75072(7) 0.85832(2) 0.02073(15) Uani 1 1 d . . . . .
S41 S 0.43961(2) 0.74837(7) 0.51746(3) 0.02062(15) Uani 1 1 d . . . . .
S11 S 0.67940(2) 0.40768(7) 0.45457(3) 0.02073(15) Uani 1 1 d . . . . .
S43 S 0.46139(2) 0.74722(8) 0.62465(3) 0.02171(15) Uani 1 1 d . . . . .
Cl56 Cl 0.46654(15) 0.2917(4) 0.77362(13) 0.0399(11) Uani 0.71(3) 1 d . . P A 1
F52 F 0.47146(6) 0.81059(19) 0.44984(7) 0.0344(4) Uani 1 1 d . . . . .
F51 F 0.51091(6) 0.64343(18) 0.50336(7) 0.0357(4) Uani 1 1 d . . . . .
F53 F 0.52106(6) 0.85933(18) 0.53063(7) 0.0337(4) Uani 1 1 d . . . . .
O55 O 0.41953(7) 0.8874(2) 0.51083(7) 0.0261(4) Uani 1 1 d . . . . .
F45 F 0.54452(6) 0.8752(2) 0.65922(9) 0.0514(6) Uani 1 1 d . . . . .
O48 O 0.48303(7) 0.6475(2) 0.66680(7) 0.0274(4) Uani 1 1 d . . . . .
O54 O 0.41010(7) 0.6396(2) 0.48369(8) 0.0308(5) Uani 1 1 d . . . . .
F47 F 0.48448(7) 1.01001(19) 0.61675(8) 0.0497(5) Uani 1 1 d . . . . .
O49 O 0.41442(7) 0.7969(3) 0.61183(8) 0.0357(5) Uani 1 1 d . . . . .
N4 N 0.70244(7) 0.5871(2) 0.55146(8) 0.0161(4) Uani 1 1 d . . . . .
N19 N 0.72509(7) 0.5873(2) 0.75766(8) 0.0153(4) Uani 1 1 d . . . . .
F46 F 0.50061(9) 0.9416(2) 0.69559(8) 0.0651(7) Uani 1 1 d . . . . .
N42 N 0.46926(8) 0.6963(2) 0.57649(9) 0.0239(5) Uani 1 1 d . . . . .
C20 C 0.68460(9) 0.6192(3) 0.76627(10) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.65909(9) 0.6221(3) 0.50669(10) 0.0161(5) Uani 1 1 d . . . . .
C21 C 0.63877(9) 0.5859(3) 0.72699(10) 0.0166(5) Uani 1 1 d . . . . .
C33 C 0.76989(9) 0.5526(3) 0.80125(10) 0.0174(5) Uani 1 1 d . . . . .
C18 C 0.71912(9) 0.5858(3) 0.70583(10) 0.0159(5) Uani 1 1 d . . . . .
C14 C 0.78889(9) 0.5810(3) 0.58375(10) 0.0179(5) Uani 1 1 d . . . . .
C1 C 0.67328(9) 0.5592(3) 0.66372(10) 0.0146(5) Uani 1 1 d . . . . .
C2 C 0.66792(9) 0.5656(3) 0.61267(10) 0.0163(5) Uani 1 1 d . . . . .
H2 H 0.637278 0.549632 0.583766 0.020 Uiso 1 1 calc R U . . .
C32 C 0.79959(9) 0.4506(3) 0.79599(10) 0.0188(5) Uani 1 1 d . . . . .
H32 H 0.789153 0.399579 0.763725 0.023 Uiso 1 1 calc R U . . .
C3 C 0.70722(9) 0.5955(3) 0.60283(10) 0.0157(5) Uani 1 1 d . . . . .
C13 C 0.74288(9) 0.5463(3) 0.54454(10) 0.0165(5) Uani 1 1 d . . . . .
C17 C 0.75824(9) 0.6175(3) 0.69535(10) 0.0164(5) Uani 1 1 d . . . . .
H17 H 0.788762 0.635647 0.724140 0.020 Uiso 1 1 calc R U . . .
C9 C 0.60279(9) 0.5856(3) 0.41502(10) 0.0200(6) Uani 1 1 d . . . . .
H9 H 0.592998 0.535630 0.382616 0.024 Uiso 1 1 calc R U . . .
C12 C 0.73630(9) 0.4667(3) 0.50027(10) 0.0184(5) Uani 1 1 d . . . . .
C22 C 0.63365(9) 0.5073(3) 0.67730(10) 0.0167(5) Uani 1 1 d . . . . .
C16 C 0.75320(9) 0.6226(3) 0.64462(10) 0.0156(5) Uani 1 1 d . . . . .
C26 C 0.69106(9) 0.6903(3) 0.81244(10) 0.0177(5) Uani 1 1 d . . . . .
C31 C 0.84410(9) 0.4231(3) 0.83738(11) 0.0217(6) Uani 1 1 d . . . . .
H31 H 0.864623 0.355689 0.833038 0.026 Uiso 1 1 calc R U . . .
C10 C 0.64516(9) 0.5485(3) 0.45905(10) 0.0182(5) Uani 1 1 d . . . . .
C23 C 0.59983(10) 0.6233(3) 0.73568(11) 0.0213(6) Uani 1 1 d . . . . .
H23 H 0.568326 0.602466 0.709312 0.026 Uiso 1 1 calc R U . . .
C35 C 0.58370(9) 0.5262(3) 0.63095(10) 0.0211(6) Uani 1 1 d . . . . .
H35A H 0.559570 0.486974 0.640531 0.032 Uiso 1 1 calc R U . . .
H35B H 0.582162 0.476902 0.599696 0.032 Uiso 1 1 calc R U . . .
H35C H 0.577381 0.626942 0.622940 0.032 Uiso 1 1 calc R U . . .
C38 C 0.77630(10) 0.4241(3) 0.49381(10) 0.0214(6) Uani 1 1 d . . . . .
H38 H 0.772329 0.371158 0.463519 0.026 Uiso 1 1 calc R U . . .
C28 C 0.78416(9) 0.6207(3) 0.84997(10) 0.0184(5) Uani 1 1 d . . . . .
C6 C 0.63154(9) 0.7355(3) 0.50916(10) 0.0193(5) Uani 1 1 d . . . . .
H6 H 0.641672 0.788080 0.541058 0.023 Uiso 1 1 calc R U . . .
C29 C 0.82866(9) 0.5897(3) 0.89215(10) 0.0212(6) Uani 1 1 d . . . . .
H29 H 0.838202 0.634398 0.925505 0.025 Uiso 1 1 calc R U . . .
C15 C 0.79305(9) 0.6690(3) 0.63087(10) 0.0190(6) Uani 1 1 d . . . . .
C37 C 0.82154(10) 0.4598(3) 0.53186(11) 0.0225(6) Uani 1 1 d . . . . .
H37 H 0.848789 0.431470 0.527535 0.027 Uiso 1 1 calc R U . . .
C36 C 0.82783(10) 0.5365(3) 0.57642(11) 0.0212(6) Uani 1 1 d . . . . .
H36 H 0.859366 0.558915 0.602340 0.025 Uiso 1 1 calc R U . . .
C8 C 0.57501(10) 0.6949(3) 0.41846(11) 0.0241(6) Uani 1 1 d . . . . .
H8 H 0.545704 0.718349 0.388660 0.029 Uiso 1 1 calc R U . . .
C25 C 0.65136(10) 0.7247(3) 0.82042(10) 0.0219(6) Uani 1 1 d . . . . .
H25 H 0.655527 0.771307 0.852009 0.026 Uiso 1 1 calc R U . . .
C7 C 0.58983(9) 0.7712(3) 0.46553(11) 0.0218(6) Uani 1 1 d . . . . .
H7 H 0.571028 0.847888 0.467384 0.026 Uiso 1 1 calc R U . . .
C30 C 0.85898(10) 0.4934(3) 0.88526(11) 0.0226(6) Uani 1 1 d . . . . .
H30 H 0.889930 0.475781 0.913371 0.027 Uiso 1 1 calc R U . . .
C34 C 0.64225(10) 0.3485(3) 0.69063(11) 0.0222(6) Uani 1 1 d . . . . .
H34A H 0.674584 0.334746 0.719464 0.033 Uiso 1 1 calc R U . . .
H34B H 0.639062 0.296506 0.659192 0.033 Uiso 1 1 calc R U . . .
H34C H 0.618547 0.313547 0.701689 0.033 Uiso 1 1 calc R U . . .
C50 C 0.48902(10) 0.7654(3) 0.49952(11) 0.0247(6) Uani 1 1 d . . . . .
C24 C 0.60586(10) 0.6906(3) 0.78211(11) 0.0243(6) Uani 1 1 d . . . . .
H24 H 0.578680 0.713209 0.787483 0.029 Uiso 1 1 calc R U . . .
C39 C 0.84249(10) 0.6565(3) 0.67800(11) 0.0290(7) Uani 1 1 d . . . . .
H39A H 0.848762 0.557588 0.689202 0.043 Uiso 1 1 calc R U . . .
H39B H 0.843610 0.714056 0.707391 0.043 Uiso 1 1 calc R U . . .
H39C H 0.866888 0.689714 0.667730 0.043 Uiso 1 1 calc R U . . .
C40 C 0.78395(11) 0.8255(3) 0.61379(12) 0.0288(7) Uani 1 1 d . . . . .
H40A H 0.808690 0.858177 0.603946 0.043 Uiso 1 1 calc R U . . .
H40B H 0.785076 0.882650 0.643284 0.043 Uiso 1 1 calc R U . . .
H40C H 0.752316 0.835013 0.583303 0.043 Uiso 1 1 calc R U . . .
C44 C 0.49968(12) 0.9034(3) 0.65041(12) 0.0335(7) Uani 1 1 d . . . . .
C57 C 0.500000 0.3944(5) 0.750000 0.0429(12) Uani 1 2 d S T P . .
H57A H 0.522157 0.456020 0.778990 0.051 Uiso 0.71(3) 1 calc R U P A 1
H57B H 0.477842 0.456018 0.721010 0.051 Uiso 0.71(3) 1 calc R U P A 1
H57C H 0.484332 0.455983 0.718475 0.051 Uiso 0.29(3) 1 calc R U P A 2
H57D H 0.515667 0.455988 0.781524 0.051 Uiso 0.29(3) 1 calc R U P A 2
Cl Cl 0.4583(9) 0.2966(16) 0.7562(19) 0.095(5) Uani 0.29(3) 1 d . . 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
1 0 -2 0.0168
-1 0 2 0.0224
0 -1 0 0.1158
0 1 0 0.2541
1 0 0 0.0112
-1 0 0 0.0075
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
C28 S27 C26 99.80(12) . . ?
O55 S41 N42 116.09(12) . . ?
O55 S41 C50 104.80(12) . . ?
O54 S41 O55 117.61(12) . . ?
O54 S41 N42 112.12(13) . . ?
O54 S41 C50 104.48(12) . . ?
N42 S41 C50 98.71(13) . . ?
C10 S11 C12 98.81(12) . . ?
O48 S43 N42 108.64(12) . . ?
O48 S43 C44 102.88(13) . . ?
O49 S43 O48 118.59(12) . . ?
O49 S43 N42 115.28(12) . . ?
O49 S43 C44 104.31(15) . . ?
N42 S43 C44 105.40(14) . . ?
C3 N4 C5 122.0(2) . . ?
C3 N4 C13 118.3(2) . . ?
C13 N4 C5 119.7(2) . . ?
C20 N19 C33 120.3(2) . . ?
C18 N19 C20 118.2(2) . . ?
C18 N19 C33 121.5(2) . . ?
S43 N42 S41 125.10(15) . . ?
C21 C20 N19 119.2(2) . . ?
C21 C20 C26 121.1(2) . . ?
C26 C20 N19 119.6(2) . . ?
C10 C5 N4 120.1(2) . . ?
C6 C5 N4 119.9(2) . . ?
C6 C5 C10 119.9(2) . . ?
C20 C21 C22 119.1(2) . . ?
C23 C21 C20 117.9(2) . . ?
C23 C21 C22 123.1(2) . . ?
C32 C33 N19 120.7(2) . . ?
C32 C33 C28 119.4(2) . . ?
C28 C33 N19 119.9(2) . . ?
N19 C18 C1 119.6(2) . . ?
N19 C18 C17 119.9(2) . . ?
C17 C18 C1 120.4(2) . . ?
C13 C14 C15 118.2(2) . . ?
C36 C14 C13 117.8(2) . . ?
C36 C14 C15 124.0(2) . . ?
C18 C1 C22 118.3(2) . . ?
C2 C1 C18 118.3(2) . . ?
C2 C1 C22 123.0(2) . . ?
C1 C2 C3 120.7(2) . . ?
C31 C32 C33 120.4(2) . . ?
N4 C3 C2 120.0(2) . . ?
N4 C3 C16 118.3(2) . . ?
C2 C3 C16 121.5(2) . . ?
C14 C13 N4 119.2(2) . . ?
C12 C13 N4 119.3(2) . . ?
C12 C13 C14 121.4(2) . . ?
C16 C17 C18 121.5(2) . . ?
C8 C9 C10 120.0(2) . . ?
C13 C12 S11 121.7(2) . . ?
C13 C12 C38 119.4(2) . . ?
C38 C12 S11 118.7(2) . . ?
C21 C22 C34 108.4(2) . . ?
C1 C22 C21 108.0(2) . . ?
C1 C22 C35 112.1(2) . . ?
C1 C22 C34 107.6(2) . . ?
C35 C22 C21 111.9(2) . . ?
C35 C22 C34 108.7(2) . . ?
C3 C16 C15 118.6(2) . . ?
C17 C16 C3 117.6(2) . . ?
C17 C16 C15 123.5(2) . . ?
C20 C26 S27 121.14(19) . . ?
C25 C26 S27 118.9(2) . . ?
C25 C26 C20 119.7(2) . . ?
C32 C31 C30 120.2(3) . . ?
C5 C10 S11 120.9(2) . . ?
C9 C10 S11 119.6(2) . . ?
C9 C10 C5 119.5(2) . . ?
C21 C23 C24 121.6(3) . . ?
C37 C38 C12 119.3(2) . . ?
C33 C28 S27 121.0(2) . . ?
C29 C28 S27 119.1(2) . . ?
C29 C28 C33 119.9(2) . . ?
C7 C6 C5 120.1(2) . . ?
C30 C29 C28 119.9(3) . . ?
C14 C15 C40 108.7(2) . . ?
C16 C15 C14 107.7(2) . . ?
C16 C15 C39 112.2(2) . . ?
C16 C15 C40 107.4(2) . . ?
C39 C15 C14 112.1(2) . . ?
C39 C15 C40 108.6(2) . . ?
C38 C37 C36 120.9(2) . . ?
C14 C36 C37 121.1(3) . . ?
C9 C8 C7 120.3(3) . . ?
C24 C25 C26 119.6(2) . . ?
C6 C7 C8 120.1(3) . . ?
C31 C30 C29 120.0(3) . . ?
F52 C50 S41 108.68(19) . . ?
F52 C50 F53 108.2(2) . . ?
F51 C50 S41 111.61(19) . . ?
F51 C50 F52 108.8(2) . . ?
F51 C50 F53 108.8(2) . . ?
F53 C50 S41 110.63(19) . . ?
C25 C24 C23 120.1(2) . . ?
F45 C44 S43 110.7(2) . . ?
F47 C44 S43 111.8(2) . . ?
F47 C44 F45 107.2(3) . . ?
F46 C44 S43 109.5(2) . . ?
F46 C44 F45 108.0(3) . . ?
F46 C44 F47 109.4(3) . . ?
Cl56 C57 Cl56 112.9(3) . 2_656 ?
Cl C57 Cl 112.6(10) 2_656 . ?
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
S27 C26 1.762(3) . ?
S27 C28 1.754(3) . ?
S41 O55 1.435(2) . ?
S41 O54 1.425(2) . ?
S41 N42 1.578(2) . ?
S41 C50 1.832(3) . ?
S11 C12 1.753(3) . ?
S11 C10 1.748(3) . ?
S43 O48 1.429(2) . ?
S43 O49 1.422(2) . ?
S43 N42 1.561(2) . ?
S43 C44 1.835(3) . ?
Cl56 C57 1.762(5) . ?
F52 C50 1.327(3) . ?
F51 C50 1.322(3) . ?
F53 C50 1.333(3) . ?
F45 C44 1.333(4) . ?
F47 C44 1.320(3) . ?
N4 C5 1.415(3) . ?
N4 C3 1.391(3) . ?
N4 C13 1.414(3) . ?
N19 C20 1.422(3) . ?
N19 C33 1.426(3) . ?
N19 C18 1.389(3) . ?
F46 C44 1.313(4) . ?
C20 C21 1.397(4) . ?
C20 C26 1.398(3) . ?
C5 C10 1.400(4) . ?
C5 C6 1.397(4) . ?
C21 C22 1.531(3) . ?
C21 C23 1.389(4) . ?
C33 C32 1.392(4) . ?
C33 C28 1.398(4) . ?
C18 C1 1.413(4) . ?
C18 C17 1.411(3) . ?
C14 C13 1.403(4) . ?
C14 C15 1.524(4) . ?
C14 C36 1.386(4) . ?
C1 C2 1.375(3) . ?
C1 C22 1.530(3) . ?
C2 C3 1.402(3) . ?
C32 C31 1.380(4) . ?
C3 C16 1.413(4) . ?
C13 C12 1.393(4) . ?
C17 C16 1.369(3) . ?
C9 C10 1.393(4) . ?
C9 C8 1.382(4) . ?
C12 C38 1.399(4) . ?
C22 C35 1.531(4) . ?
C22 C34 1.545(4) . ?
C16 C15 1.523(3) . ?
C26 C25 1.393(4) . ?
C31 C30 1.387(4) . ?
C23 C24 1.392(4) . ?
C38 C37 1.378(4) . ?
C28 C29 1.396(4) . ?
C6 C7 1.373(4) . ?
C29 C30 1.389(4) . ?
C15 C39 1.524(4) . ?
C15 C40 1.546(4) . ?
C37 C36 1.388(4) . ?
C8 C7 1.396(4) . ?
C25 C24 1.382(4) . ?
C57 Cl 1.670(14) 2_656 ?
C57 Cl 1.670(14) . ?
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
0.9936 0.0021 -1.9912 -0.0273 -0.1052 0.0034
-0.9936 -0.0021 1.9912 0.0273 0.1052 -0.0034
0.0011 -0.9972 -0.0070 -0.0068 0.0071 0.1618
-0.0011 0.9972 0.0070 0.0068 -0.0071 -0.1618
0.9953 0.0005 -0.0012 0.0531 -0.0139 0.0027
-0.9953 -0.0005 0.0012 -0.0531 0.0139 -0.0027
