#------------------------------------------------------------------------------
#$Date: 2024-07-28 04:15:10 +0300 (Sun, 28 Jul 2024) $
#$Revision: 293578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249133.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_7249133
loop_
_publ_author_name
'Younes, Eyad A.'
'AL-Snaid, Amneh M.'
'Abu-Safieh, Kayed A.'
'Salami, Fatemeh'
'Aljaar, Nayyef'
'Zhao, Yuming'
_publ_section_title
;
 Synthesis and characterization of
 2-(anthracene-9-yl)-4,5-diphenyl-1H-imidazole derivatives as
 environmentally sensitive fluorophores
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              23511
_journal_page_last               23519
_journal_paper_doi               10.1039/D4RA03735A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C45 H28 N2 S2'
_chemical_formula_sum            'C45 H28 N2 S2'
_chemical_formula_weight         660.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-05-08 deposited with the CCDC.	2024-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                91.4770(10)
_cell_angle_beta                 94.0740(10)
_cell_angle_gamma                99.8870(10)
_cell_formula_units_Z            4
_cell_length_a                   11.57220(10)
_cell_length_b                   13.9231(2)
_cell_length_c                   24.5599(3)
_cell_measurement_reflns_used    48449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.3120
_cell_measurement_theta_min      3.2080
_cell_volume                     3885.59(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  24.00   0.50    1.01    --  -48.57  85.00 129.00  196
  2  ω    -21.00  74.00   0.50    1.01    --   48.57 -85.00  10.00  190
  3  ω   -161.00 -79.00   0.50    4.04    --  -90.00 -85.00  10.00  164
  4  ω   -115.00 -18.00   0.50    4.04    --  -90.00  85.00 129.00  194
  5  ω     40.00 137.00   0.50    4.04    --  111.50 -85.00  10.00  194
  6  ω    101.00 178.00   0.50    4.04    --  111.50  85.00 129.00  154
  7  ω    -34.00  24.00   0.50    1.01    --  -48.57  37.00 120.00  116
  8  ω   -118.00 -73.00   0.50    1.01    --  -48.57-125.00  90.00   90
  9  ω    -34.00  24.00   0.50    1.01    --  -48.57  37.00  60.00  116
 10  ω    -16.00  26.00   0.50    1.01    --  -48.57  19.00  30.00   84
 11  ω    -16.00  26.00   0.50    1.01    --  -48.57  19.00-180.00   84
 12  ω    -34.00  24.00   0.50    1.01    --  -48.57  37.00-150.00  116
 13  ω   -118.00 -73.00   0.50    1.01    --  -48.57-125.00 120.00   90
 14  ω     34.00  93.00   0.50    1.01    --   48.57-125.00   0.00  118
 15  ω   -161.00 -83.00   0.50    4.04    --  -90.00 -94.00 120.00  156
 16  ω    -65.00 -18.00   0.50    4.04    --  -90.00  61.00  90.00   94
 17  ω    101.00 178.00   0.50    4.04    --  111.50  30.00   0.00  154
 18  ω    101.00 178.00   0.50    4.04    --  111.50  15.00 120.00  154
 19  ω     40.00 105.00   0.50    4.04    --  111.50 -94.00 150.00  130
 20  ω     42.00 111.00   0.50    4.04    --  111.50-125.00 -90.00  138
 21  ω     95.00 178.00   0.50    4.04    --  111.50 125.00  60.00  166
 22  ω     40.00 105.00   0.50    4.04    --  111.50 -94.00 -30.00  130
 23  ω     40.00 105.00   0.50    4.04    --  111.50 -94.00   0.00  130
 24  ω     40.00 105.00   0.50    4.04    --  111.50 -94.00  30.00  130
 25  ω    101.00 178.00   0.50    4.04    --  111.50  30.00  60.00  154
 26  ω     42.00 111.00   0.50    4.04    --  111.50-125.00-120.00  138
 27  ω    101.00 178.00   0.50    4.04    --  111.50  30.00 -60.00  154
 28  ω     40.00  79.00   0.50    4.04    --  111.50 -61.00   0.00   78
 29  ω     40.00 105.00   0.50    4.04    --  111.50 -94.00 120.00  130
 30  ω     40.00 105.00   0.50    4.04    --  111.50 -94.00  90.00  130
 31  ω    101.00 178.00   0.50    4.04    --  111.50  45.00-180.00  154
 32  ω     40.00 105.00   0.50    4.04    --  111.50 -94.00 -60.00  130
 33  ω     40.00 105.00   0.50    4.04    --  111.50 -95.00 -99.25  130
 34  ω     41.00 106.00   0.50    4.04    --  111.50-100.00-133.93  130
 35  ω    101.00 178.00   0.50    4.04    --  111.50  45.00-120.00  154
 36  ω     40.00  79.00   0.50    4.04    --  111.50 -61.00  60.00   78
 37  ω    101.00 178.00   0.50    4.04    --  111.50  45.00 150.00  154
 38  ω     40.00 105.00   0.50    4.04    --  111.50 -94.00 -90.00  130
 39  ω     40.00  79.00   0.50    4.04    --  111.50 -61.00  30.00   78
 40  ω     40.00  79.00   0.50    4.04    --  111.50 -61.00 120.00   78
 41  ω     40.00  79.00   0.50    4.04    --  111.50 -61.00 -60.00   78
 42  ω     42.00 107.00   0.50    4.04    --  111.50-108.00 143.70  130
 43  ω    101.00 178.00   0.50    4.04    --  111.50  45.00 -60.00  154
 44  ω     40.00 105.00   0.50    4.04    --  111.50 -94.00-180.00  130
 45  ω     41.00 106.00   0.50    4.04    --  111.50 -99.00 -67.43  130
 46  ω    101.00 178.00   0.50    4.04    --  111.50  45.00  30.00  154
 47  ω    101.00 178.00   0.50    4.04    --  111.50  45.00-150.00  154
 48  ω   -121.00 -27.00   0.50    1.01    --  -48.57 -77.00 -90.00  188
 49  ω   -121.00 -27.00   0.50    1.01    --  -48.57 -77.00-180.00  188
 50  ω   -121.00 -27.00   0.50    1.01    --  -48.57 -77.00   0.00  188
 51  ω   -121.00 -27.00   0.50    1.01    --  -48.57 -77.00  90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0681065000
_diffrn_orient_matrix_UB_12      0.0964913000
_diffrn_orient_matrix_UB_13      -0.0193117000
_diffrn_orient_matrix_UB_21      -0.0833056000
_diffrn_orient_matrix_UB_22      -0.0092282000
_diffrn_orient_matrix_UB_23      -0.0523767000
_diffrn_orient_matrix_UB_31      -0.0824052000
_diffrn_orient_matrix_UB_32      0.0569036000
_diffrn_orient_matrix_UB_33      0.0290563000
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            96398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.374
_diffrn_reflns_theta_min         3.224
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         16607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0432
_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)+(0.0388P)²+2.9711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14725
_reflns_number_total             16607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03735a2.cif
_cod_data_source_block           am-tba
_cod_database_code               7249133
_shelx_shelxl_version_number     2018/3
_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   0.923
_shelx_estimated_absorpt_t_min   0.810
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C41(H41), C42(H42), C43(H43), C44(H44), C50(H50), C51(H51), C53(H53), C54(H54),
  C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C65(H65),
 C67(H67), C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C75(H75), C79(H79),
  C80(H80), C81(H81), C82(H82), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.162
_oxdiff_exptl_absorpt_empirical_full_min 0.805
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
S1 S 1.17879(3) 0.34621(3) 0.45190(2) 0.02599(9) Uani 1 1 d . . . . .
S2 S 0.36375(4) -0.41964(3) 0.36838(2) 0.02800(9) Uani 1 1 d . . . . .
N1 N 0.59225(12) 0.24613(10) 0.18936(5) 0.0196(3) Uani 1 1 d . . . . .
H1 H 0.642(2) 0.2991(17) 0.1830(9) 0.034(6) Uiso 1 1 d . . . . .
N2 N 0.42952(12) 0.13651(10) 0.17854(5) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.60248(13) 0.18008(11) 0.22969(6) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.50050(14) 0.11131(11) 0.22195(6) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.48796(14) 0.21783(11) 0.16016(6) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.70083(14) 0.19727(11) 0.27189(6) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.68577(14) 0.16718(12) 0.32508(7) 0.0228(3) Uani 1 1 d . . . . .
H5 H 0.612972 0.129441 0.333172 0.027 Uiso 1 1 calc R U . . .
C6 C 0.77521(14) 0.19137(12) 0.36636(7) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.763216 0.168936 0.402070 0.028 Uiso 1 1 calc R U . . .
C7 C 0.88250(14) 0.24819(11) 0.35616(7) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.89927(14) 0.27474(12) 0.30237(7) 0.0224(3) Uani 1 1 d . . . . .
H8 H 0.972984 0.310585 0.294048 0.027 Uiso 1 1 calc R U . . .
C9 C 0.81029(14) 0.24973(11) 0.26089(7) 0.0214(3) Uani 1 1 d . . . . .
H9 H 0.823996 0.268496 0.224674 0.026 Uiso 1 1 calc R U . . .
C10 C 1.09162(14) 0.29306(12) 0.39519(7) 0.0239(3) Uani 1 1 d . . . . .
H10 H 1.122945 0.271859 0.363165 0.029 Uiso 1 1 calc R U . . .
C11 C 0.97403(14) 0.28442(11) 0.40067(7) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.95082(14) 0.32133(11) 0.45373(7) 0.0223(3) Uani 1 1 d . . . . .
C13 C 0.84365(15) 0.32907(12) 0.47558(7) 0.0249(3) Uani 1 1 d . . . . .
H13 H 0.771325 0.306310 0.454749 0.030 Uiso 1 1 calc R U . . .
C14 C 0.84384(16) 0.36984(13) 0.52738(7) 0.0279(4) Uani 1 1 d . . . . .
H14 H 0.771067 0.373908 0.542132 0.034 Uiso 1 1 calc R U . . .
C15 C 0.94936(17) 0.40540(13) 0.55870(7) 0.0293(4) Uani 1 1 d . . . . .
H15 H 0.947294 0.433069 0.594304 0.035 Uiso 1 1 calc R U . . .
C16 C 1.05575(16) 0.40047(12) 0.53818(7) 0.0272(4) Uani 1 1 d . . . . .
H16 H 1.127533 0.425331 0.558978 0.033 Uiso 1 1 calc R U . . .
C17 C 1.05577(14) 0.35802(12) 0.48604(7) 0.0239(3) Uani 1 1 d . . . . .
C18 C 0.46414(14) 0.02033(11) 0.25022(6) 0.0203(3) Uani 1 1 d . . . . .
C19 C 0.34743(14) -0.00880(12) 0.26203(7) 0.0244(3) Uani 1 1 d . . . . .
H19 H 0.291785 0.032556 0.253741 0.029 Uiso 1 1 calc R U . . .
C20 C 0.31148(15) -0.09729(12) 0.28569(7) 0.0257(3) Uani 1 1 d . . . . .
H20 H 0.232241 -0.114676 0.294614 0.031 Uiso 1 1 calc R U . . .
C21 C 0.39040(14) -0.16120(11) 0.29655(7) 0.0220(3) Uani 1 1 d . . . . .
C22 C 0.50760(14) -0.13146(12) 0.28501(7) 0.0219(3) Uani 1 1 d . . . . .
H22 H 0.562954 -0.173432 0.292428 0.026 Uiso 1 1 calc R U . . .
C23 C 0.54411(14) -0.04175(11) 0.26293(6) 0.0208(3) Uani 1 1 d . . . . .
H23 H 0.624524 -0.022248 0.256362 0.025 Uiso 1 1 calc R U . . .
C24 C 0.42013(15) -0.30029(12) 0.35517(7) 0.0265(3) Uani 1 1 d . . . . .
H24 H 0.491981 -0.266225 0.372569 0.032 Uiso 1 1 calc R U . . .
C25 C 0.35337(14) -0.25905(12) 0.31787(7) 0.0232(3) Uani 1 1 d . . . . .
C26 C 0.24772(14) -0.32655(11) 0.29859(7) 0.0215(3) Uani 1 1 d . . . . .
C27 C 0.15755(14) -0.31501(12) 0.25922(7) 0.0233(3) Uani 1 1 d . . . . .
H27 H 0.160526 -0.255380 0.240988 0.028 Uiso 1 1 calc R U . . .
C28 C 0.06484(15) -0.39046(12) 0.24717(7) 0.0259(3) Uani 1 1 d . . . . .
H28 H 0.003472 -0.382062 0.220870 0.031 Uiso 1 1 calc R U . . .
C29 C 0.05949(15) -0.47932(13) 0.27301(7) 0.0277(4) Uani 1 1 d . . . . .
H29 H -0.005831 -0.530121 0.264383 0.033 Uiso 1 1 calc R U . . .
C30 C 0.14802(15) -0.49397(12) 0.31089(7) 0.0271(3) Uani 1 1 d . . . . .
H30 H 0.145168 -0.554523 0.328144 0.032 Uiso 1 1 calc R U . . .
C31 C 0.24193(15) -0.41734(12) 0.32315(7) 0.0233(3) Uani 1 1 d . . . . .
C32 C 0.44966(14) 0.27458(11) 0.11396(6) 0.0211(3) Uani 1 1 d . . . . .
C33 C 0.50906(14) 0.27733(12) 0.06579(7) 0.0225(3) Uani 1 1 d . . . . .
C34 C 0.59966(15) 0.22170(13) 0.05769(7) 0.0256(3) Uani 1 1 d . . . . .
H34 H 0.623797 0.183094 0.086269 0.031 Uiso 1 1 calc R U . . .
C35 C 0.65199(16) 0.22300(14) 0.00982(8) 0.0308(4) Uani 1 1 d . . . . .
H35 H 0.712007 0.185351 0.005309 0.037 Uiso 1 1 calc R U . . .
C36 C 0.61744(17) 0.28055(15) -0.03377(8) 0.0345(4) Uani 1 1 d . . . . .
H36 H 0.653886 0.280310 -0.067224 0.041 Uiso 1 1 calc R U . . .
C37 C 0.53301(17) 0.33539(14) -0.02762(7) 0.0325(4) Uani 1 1 d . . . . .
H37 H 0.511127 0.373665 -0.056813 0.039 Uiso 1 1 calc R U . . .
C38 C 0.47622(15) 0.33657(13) 0.02223(7) 0.0261(3) Uani 1 1 d . . . . .
C39 C 0.38919(16) 0.39244(13) 0.02922(7) 0.0293(4) Uani 1 1 d . . . . .
H39 H 0.369811 0.433364 0.000858 0.035 Uiso 1 1 calc R U . . .
C40 C 0.32960(15) 0.39004(13) 0.07672(7) 0.0264(3) Uani 1 1 d . . . . .
C41 C 0.24032(17) 0.44747(14) 0.08413(8) 0.0339(4) Uani 1 1 d . . . . .
H41 H 0.220946 0.488942 0.056043 0.041 Uiso 1 1 calc R U . . .
C42 C 0.18292(18) 0.44402(15) 0.13023(9) 0.0366(4) Uani 1 1 d . . . . .
H42 H 0.123794 0.482772 0.134244 0.044 Uiso 1 1 calc R U . . .
C43 C 0.21073(17) 0.38263(14) 0.17268(8) 0.0340(4) Uani 1 1 d . . . . .
H43 H 0.169799 0.380545 0.204934 0.041 Uiso 1 1 calc R U . . .
C44 C 0.29514(16) 0.32682(13) 0.16778(7) 0.0288(4) Uani 1 1 d . . . . .
H44 H 0.312208 0.286021 0.196618 0.035 Uiso 1 1 calc R U . . .
C45 C 0.35874(14) 0.32855(12) 0.11984(7) 0.0232(3) Uani 1 1 d . . . . .
S3 S 1.19626(4) 1.13597(3) 0.54266(2) 0.02721(9) Uani 1 1 d . . . . .
S4 S 0.51231(4) 0.35072(3) 0.48793(2) 0.02316(8) Uani 1 1 d . . . . .
N3 N 0.91299(12) 0.84350(10) 0.21675(5) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.957(2) 0.9021(17) 0.2076(9) 0.037(6) Uiso 1 1 d . . . . .
N4 N 0.79573(11) 0.70059(9) 0.20440(5) 0.0197(3) Uani 1 1 d . . . . .
C46 C 0.90038(13) 0.80684(11) 0.26831(6) 0.0186(3) Uani 1 1 d . . . . .
C47 C 0.82649(13) 0.71789(11) 0.25986(6) 0.0183(3) Uani 1 1 d . . . . .
C48 C 0.84901(13) 0.77775(11) 0.18000(6) 0.0186(3) Uani 1 1 d . . . . .
C49 C 0.96417(13) 0.85806(11) 0.31730(6) 0.0196(3) Uani 1 1 d . . . . .
C50 C 1.01136(14) 0.80644(11) 0.35890(6) 0.0202(3) Uani 1 1 d . . . . .
H50 H 1.001606 0.737346 0.355472 0.024 Uiso 1 1 calc R U . . .
C51 C 1.07228(14) 0.85484(12) 0.40515(6) 0.0211(3) Uani 1 1 d . . . . .
H51 H 1.102925 0.818317 0.433149 0.025 Uiso 1 1 calc R U . . .
C52 C 1.08930(14) 0.95680(11) 0.41120(6) 0.0207(3) Uani 1 1 d . . . . .
C53 C 1.04201(14) 1.00813(12) 0.36935(7) 0.0232(3) Uani 1 1 d . . . . .
H53 H 1.052320 1.077275 0.372561 0.028 Uiso 1 1 calc R U . . .
C54 C 0.98031(14) 0.95976(12) 0.32327(7) 0.0228(3) Uani 1 1 d . . . . .
H54 H 0.948685 0.996118 0.295463 0.027 Uiso 1 1 calc R U . . .
C55 C 1.11489(15) 1.08929(12) 0.48340(7) 0.0242(3) Uani 1 1 d . . . . .
H55 H 1.051413 1.117002 0.467665 0.029 Uiso 1 1 calc R U . . .
C56 C 1.14942(14) 1.00947(11) 0.46116(6) 0.0212(3) Uani 1 1 d . . . . .
C57 C 1.24880(14) 0.98314(12) 0.49301(6) 0.0222(3) Uani 1 1 d . . . . .
C58 C 1.31425(15) 0.90947(12) 0.48380(7) 0.0252(3) Uani 1 1 d . . . . .
H58 H 1.294523 0.866306 0.452667 0.030 Uiso 1 1 calc R U . . .
C59 C 1.40804(15) 0.89982(13) 0.52035(8) 0.0292(4) Uani 1 1 d . . . . .
H59 H 1.452094 0.849498 0.514104 0.035 Uiso 1 1 calc R U . . .
C60 C 1.43904(15) 0.96313(14) 0.56645(7) 0.0307(4) Uani 1 1 d . . . . .
H60 H 1.503271 0.954804 0.591124 0.037 Uiso 1 1 calc R U . . .
C61 C 1.37762(16) 1.03685(14) 0.57624(7) 0.0296(4) Uani 1 1 d . . . . .
H61 H 1.398711 1.079988 0.607320 0.035 Uiso 1 1 calc R U . . .
C62 C 1.28313(15) 1.04698(12) 0.53933(7) 0.0248(3) Uani 1 1 d . . . . .
C63 C 0.77515(13) 0.64712(11) 0.29877(6) 0.0186(3) Uani 1 1 d . . . . .
C64 C 0.75971(14) 0.54693(11) 0.28604(6) 0.0207(3) Uani 1 1 d . . . . .
H64 H 0.789430 0.524766 0.253811 0.025 Uiso 1 1 calc R U . . .
C65 C 0.70164(14) 0.47963(11) 0.31983(7) 0.0214(3) Uani 1 1 d . . . . .
H65 H 0.692517 0.411978 0.310479 0.026 Uiso 1 1 calc R U . . .
C66 C 0.65632(13) 0.50959(11) 0.36740(6) 0.0193(3) Uani 1 1 d . . . . .
C67 C 0.67620(14) 0.60963(11) 0.38128(6) 0.0201(3) Uani 1 1 d . . . . .
H67 H 0.649382 0.631667 0.414264 0.024 Uiso 1 1 calc R U . . .
C68 C 0.73455(13) 0.67694(11) 0.34748(6) 0.0196(3) Uani 1 1 d . . . . .
H68 H 0.747047 0.744421 0.357678 0.024 Uiso 1 1 calc R U . . .
C69 C 0.59960(14) 0.44479(12) 0.45748(7) 0.0222(3) Uani 1 1 d . . . . .
H69 H 0.650402 0.496246 0.477769 0.027 Uiso 1 1 calc R U . . .
C70 C 0.58901(13) 0.43847(11) 0.40212(6) 0.0197(3) Uani 1 1 d . . . . .
C71 C 0.50363(13) 0.35399(11) 0.38163(6) 0.0193(3) Uani 1 1 d . . . . .
C72 C 0.46066(14) 0.32432(12) 0.32789(7) 0.0225(3) Uani 1 1 d . . . . .
H72 H 0.488070 0.361985 0.298209 0.027 Uiso 1 1 calc R U . . .
C73 C 0.37830(15) 0.24007(12) 0.31830(7) 0.0243(3) Uani 1 1 d . . . . .
H73 H 0.349672 0.219999 0.281852 0.029 Uiso 1 1 calc R U . . .
C74 C 0.33638(14) 0.18379(12) 0.36159(7) 0.0244(3) Uani 1 1 d . . . . .
H74 H 0.281923 0.124864 0.354065 0.029 Uiso 1 1 calc R U . . .
C75 C 0.37334(14) 0.21305(12) 0.41498(7) 0.0222(3) Uani 1 1 d . . . . .
H75 H 0.343209 0.176284 0.444488 0.027 Uiso 1 1 calc R U . . .
C76 C 0.45616(14) 0.29812(11) 0.42435(6) 0.0204(3) Uani 1 1 d . . . . .
C77 C 0.83494(14) 0.79334(11) 0.12057(6) 0.0197(3) Uani 1 1 d . . . . .
C78 C 0.74745(14) 0.84535(11) 0.10129(6) 0.0209(3) Uani 1 1 d . . . . .
C79 C 0.67371(15) 0.88488(12) 0.13680(7) 0.0254(3) Uani 1 1 d . . . . .
H79 H 0.681542 0.874345 0.174850 0.030 Uiso 1 1 calc R U . . .
C80 C 0.59226(16) 0.93749(14) 0.11696(8) 0.0307(4) Uani 1 1 d . . . . .
H80 H 0.544351 0.963794 0.141233 0.037 Uiso 1 1 calc R U . . .
C81 C 0.57854(16) 0.95325(14) 0.06015(8) 0.0325(4) Uani 1 1 d . . . . .
H81 H 0.522394 0.991012 0.046773 0.039 Uiso 1 1 calc R U . . .
C82 C 0.64475(16) 0.91493(14) 0.02489(7) 0.0307(4) Uani 1 1 d . . . . .
H82 H 0.633453 0.925311 -0.013053 0.037 Uiso 1 1 calc R U . . .
C83 C 0.73123(15) 0.85923(13) 0.04374(7) 0.0256(3) Uani 1 1 d . . . . .
C84 C 0.79895(16) 0.81732(15) 0.00805(7) 0.0311(4) Uani 1 1 d . . . . .
H84 H 0.785835 0.824608 -0.030131 0.037 Uiso 1 1 calc R U . . .
C85 C 0.88507(15) 0.76520(14) 0.02692(7) 0.0288(4) Uani 1 1 d . . . . .
C86 C 0.95492(18) 0.72235(16) -0.00941(8) 0.0378(4) Uani 1 1 d . . . . .
H86 H 0.939929 0.726732 -0.047725 0.045 Uiso 1 1 calc R U . . .
C87 C 1.04187(18) 0.67575(16) 0.00974(9) 0.0399(5) Uani 1 1 d . . . . .
H87 H 1.087763 0.648289 -0.015049 0.048 Uiso 1 1 calc R U . . .
C88 C 1.06460(17) 0.66783(14) 0.06671(9) 0.0343(4) Uani 1 1 d . . . . .
H88 H 1.126808 0.636027 0.079863 0.041 Uiso 1 1 calc R U . . .
C89 C 0.99868(15) 0.70507(13) 0.10282(8) 0.0276(4) Uani 1 1 d . . . . .
H89 H 1.014891 0.698102 0.140839 0.033 Uiso 1 1 calc R U . . .
C90 C 0.90536(14) 0.75455(12) 0.08462(7) 0.0225(3) 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 0.0181 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'
N N 0.0311 0.0180 '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 1 0 0.0450
-1 -1 0 0.0469
6 -5 -8 0.0747
-7 4 7 0.0271
4 6 -8 0.0479
-3 -6 8 0.0398
-2 1 -15 0.0267
2 0 15 0.0253
3 3 12 0.0294
7 -3 0 0.0745
1 2 -16 0.0375
-1 -2 -15 0.0333
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
C10 S1 C17 91.24(8) . . ?
C24 S2 C31 90.78(8) . . ?
C1 N1 H1 128.3(15) . . ?
C3 N1 H1 123.3(15) . . ?
C3 N1 C1 108.42(13) . . ?
C3 N2 C2 105.87(13) . . ?
N1 C1 C2 104.85(13) . . ?
N1 C1 C4 121.06(14) . . ?
C2 C1 C4 133.76(14) . . ?
N2 C2 C18 120.09(14) . . ?
C1 C2 N2 109.67(13) . . ?
C1 C2 C18 130.18(14) . . ?
N1 C3 C32 121.72(14) . . ?
N2 C3 N1 111.19(13) . . ?
N2 C3 C32 127.09(14) . . ?
C5 C4 C1 120.99(14) . . ?
C5 C4 C9 117.98(14) . . ?
C9 C4 C1 120.90(14) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.21(15) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.94(15) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 117.74(15) . . ?
C6 C7 C11 121.90(15) . . ?
C8 C7 C11 120.29(14) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.31(15) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.68(15) . . ?
C8 C9 H9 119.7 . . ?
S1 C10 H10 123.1 . . ?
C11 C10 S1 113.86(13) . . ?
C11 C10 H10 123.1 . . ?
C10 C11 C7 123.65(15) . . ?
C10 C11 C12 111.55(15) . . ?
C12 C11 C7 124.67(14) . . ?
C13 C12 C11 130.31(15) . . ?
C13 C12 C17 117.75(16) . . ?
C17 C12 C11 111.88(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.78(15) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.30(17) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.41(17) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.40(16) . . ?
C17 C16 H16 120.8 . . ?
C12 C17 S1 111.46(13) . . ?
C16 C17 S1 126.16(13) . . ?
C16 C17 C12 122.35(16) . . ?
C19 C18 C2 120.83(14) . . ?
C19 C18 C23 118.33(14) . . ?
C23 C18 C2 120.74(14) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.95(15) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.81(15) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 118.06(15) . . ?
C20 C21 C25 122.33(15) . . ?
C22 C21 C25 119.58(14) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.00(15) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.78(15) . . ?
C22 C23 H23 119.6 . . ?
S2 C24 H24 122.7 . . ?
C25 C24 S2 114.50(13) . . ?
C25 C24 H24 122.7 . . ?
C24 C25 C21 123.54(15) . . ?
C24 C25 C26 111.26(15) . . ?
C26 C25 C21 124.99(15) . . ?
C27 C26 C25 129.95(15) . . ?
C27 C26 C31 118.22(15) . . ?
C31 C26 C25 111.77(14) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.71(15) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.09(16) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.71(16) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.16(15) . . ?
C31 C30 H30 120.9 . . ?
C26 C31 S2 111.68(12) . . ?
C30 C31 S2 126.26(13) . . ?
C30 C31 C26 122.07(15) . . ?
C33 C32 C3 119.24(14) . . ?
C45 C32 C3 119.70(15) . . ?
C45 C32 C33 120.98(15) . . ?
C32 C33 C34 122.67(15) . . ?
C32 C33 C38 119.22(15) . . ?
C34 C33 C38 118.10(15) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.16(16) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.53(17) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.29(17) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 120.96(17) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C33 118.93(16) . . ?
C39 C38 C33 119.36(16) . . ?
C39 C38 C37 121.71(16) . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.84(16) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 122.04(16) . . ?
C39 C40 C45 119.36(16) . . ?
C41 C40 C45 118.60(16) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.39(17) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.14(17) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.84(18) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.98(17) . . ?
C45 C44 H44 119.5 . . ?
C32 C45 C40 119.17(15) . . ?
C32 C45 C44 122.76(15) . . ?
C44 C45 C40 118.05(15) . . ?
C55 S3 C62 91.15(8) . . ?
C69 S4 C76 91.12(8) . . ?
C46 N3 H3 127.9(14) . . ?
C48 N3 H3 124.0(14) . . ?
C48 N3 C46 108.03(13) . . ?
C48 N4 C47 106.05(13) . . ?
N3 C46 C49 121.88(13) . . ?
C47 C46 N3 105.17(13) . . ?
C47 C46 C49 132.84(14) . . ?
N4 C47 C63 119.32(13) . . ?
C46 C47 N4 109.58(13) . . ?
C46 C47 C63 131.02(14) . . ?
N3 C48 C77 124.10(14) . . ?
N4 C48 N3 111.18(13) . . ?
N4 C48 C77 124.63(14) . . ?
C50 C49 C46 120.74(14) . . ?
C50 C49 C54 118.40(14) . . ?
C54 C49 C46 120.85(14) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.82(14) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.01(14) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C56 121.86(14) . . ?
C53 C52 C51 117.91(14) . . ?
C53 C52 C56 120.14(14) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.12(15) . . ?
C54 C53 H53 119.4 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.73(15) . . ?
C53 C54 H54 119.6 . . ?
S3 C55 H55 122.9 . . ?
C56 C55 S3 114.19(13) . . ?
C56 C55 H55 122.9 . . ?
C55 C56 C52 122.78(15) . . ?
C55 C56 C57 111.58(15) . . ?
C57 C56 C52 125.63(15) . . ?
C58 C57 C56 130.46(15) . . ?
C58 C57 C62 118.12(15) . . ?
C62 C57 C56 111.38(15) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.62(17) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.10(17) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.70(16) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.8 . . ?
C60 C61 C62 118.33(17) . . ?
C62 C61 H61 120.8 . . ?
C57 C62 S3 111.70(13) . . ?
C61 C62 S3 126.18(14) . . ?
C61 C62 C57 122.11(17) . . ?
C64 C63 C47 120.15(14) . . ?
C68 C63 C47 121.71(14) . . ?
C68 C63 C64 118.04(14) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.87(15) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121.13(15) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 C67 117.88(14) . . ?
C65 C66 C70 121.37(14) . . ?
C67 C66 C70 120.75(14) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.88(14) . . ?
C68 C67 H67 119.6 . . ?
C63 C68 H68 119.5 . . ?
C67 C68 C63 121.07(14) . . ?
C67 C68 H68 119.5 . . ?
S4 C69 H69 123.0 . . ?
C70 C69 S4 114.02(12) . . ?
C70 C69 H69 123.0 . . ?
C69 C70 C66 123.61(14) . . ?
C69 C70 C71 111.65(14) . . ?
C71 C70 C66 124.74(14) . . ?
C72 C71 C70 130.16(14) . . ?
C72 C71 C76 117.92(14) . . ?
C76 C71 C70 111.87(14) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.73(15) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 120.95(15) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 119.6 . . ?
C75 C74 C73 120.71(15) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 121.0 . . ?
C74 C75 C76 118.00(15) . . ?
C76 C75 H75 121.0 . . ?
C71 C76 S4 111.32(12) . . ?
C75 C76 S4 126.09(12) . . ?
C75 C76 C71 122.58(15) . . ?
C78 C77 C48 118.38(14) . . ?
C90 C77 C48 120.42(14) . . ?
C90 C77 C78 121.18(14) . . ?
C77 C78 C79 122.47(15) . . ?
C77 C78 C83 118.97(15) . . ?
C79 C78 C83 118.56(15) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 120.94(16) . . ?
C80 C79 H79 119.5 . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120.34(17) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.59(16) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 119.4 . . ?
C81 C82 C83 121.13(16) . . ?
C83 C82 H82 119.4 . . ?
C82 C83 C78 118.40(16) . . ?
C84 C83 C78 119.41(16) . . ?
C84 C83 C82 122.18(16) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 C83 121.76(16) . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C86 122.01(17) . . ?
C84 C85 C90 119.17(16) . . ?
C86 C85 C90 118.81(17) . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.24(19) . . ?
C87 C86 H86 119.4 . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.06(18) . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 119.5 . . ?
C89 C88 C87 120.92(18) . . ?
C89 C88 H88 119.5 . . ?
C88 C89 H89 119.4 . . ?
C88 C89 C90 121.16(17) . . ?
C90 C89 H89 119.4 . . ?
C77 C90 C85 119.42(15) . . ?
C77 C90 C89 122.84(15) . . ?
C89 C90 C85 117.74(16) . . ?
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 C10 1.7308(17) . ?
S1 C17 1.7320(18) . ?
S2 C24 1.7255(17) . ?
S2 C31 1.7369(17) . ?
N1 H1 0.88(2) . ?
N1 C1 1.3816(19) . ?
N1 C3 1.351(2) . ?
N2 C2 1.389(2) . ?
N2 C3 1.323(2) . ?
C1 C2 1.384(2) . ?
C1 C4 1.467(2) . ?
C2 C18 1.472(2) . ?
C3 C32 1.484(2) . ?
C4 C5 1.396(2) . ?
C4 C9 1.397(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(2) . ?
C7 C8 1.399(2) . ?
C7 C11 1.482(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.362(2) . ?
C11 C12 1.448(2) . ?
C12 C13 1.405(2) . ?
C12 C17 1.412(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(2) . ?
C18 C19 1.395(2) . ?
C18 C23 1.396(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(2) . ?
C21 C22 1.400(2) . ?
C21 C25 1.477(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.358(2) . ?
C25 C26 1.450(2) . ?
C26 C27 1.404(2) . ?
C26 C31 1.408(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(2) . ?
C32 C33 1.408(2) . ?
C32 C45 1.407(2) . ?
C33 C34 1.428(2) . ?
C33 C38 1.437(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.359(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.429(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.353(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.431(3) . ?
C38 C39 1.391(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(3) . ?
C40 C41 1.429(3) . ?
C40 C45 1.436(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.351(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.419(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.358(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.431(2) . ?
S3 C55 1.7245(17) . ?
S3 C62 1.7282(19) . ?
S4 C69 1.7316(16) . ?
S4 C76 1.7407(16) . ?
N3 H3 0.93(2) . ?
N3 C46 1.3854(19) . ?
N3 C48 1.353(2) . ?
N4 C47 1.3874(19) . ?
N4 C48 1.323(2) . ?
C46 C47 1.380(2) . ?
C46 C49 1.466(2) . ?
C47 C63 1.472(2) . ?
C48 C77 1.483(2) . ?
C49 C50 1.397(2) . ?
C49 C54 1.399(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.402(2) . ?
C52 C53 1.400(2) . ?
C52 C56 1.478(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.358(2) . ?
C56 C57 1.449(2) . ?
C57 C58 1.399(2) . ?
C57 C62 1.416(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.404(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.371(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.399(2) . ?
C63 C64 1.400(2) . ?
C63 C68 1.395(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.386(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.397(2) . ?
C66 C67 1.401(2) . ?
C66 C70 1.479(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(2) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.356(2) . ?
C70 C71 1.453(2) . ?
C71 C72 1.403(2) . ?
C71 C76 1.409(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.402(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.379(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.393(2) . ?
C77 C78 1.405(2) . ?
C77 C90 1.401(2) . ?
C78 C79 1.426(2) . ?
C78 C83 1.435(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.361(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.420(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.354(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.427(2) . ?
C83 C84 1.397(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.391(3) . ?
C85 C86 1.430(3) . ?
C85 C90 1.436(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.352(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.416(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.358(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.430(2) . ?
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 C10 C11 C7 175.20(12) . . . . ?
S1 C10 C11 C12 -0.74(17) . . . . ?
S2 C24 C25 C21 -173.88(13) . . . . ?
S2 C24 C25 C26 1.0(2) . . . . ?
N1 C1 C2 N2 -1.09(17) . . . . ?
N1 C1 C2 C18 176.00(16) . . . . ?
N1 C1 C4 C5 145.76(16) . . . . ?
N1 C1 C4 C9 -30.1(2) . . . . ?
N1 C3 C32 C33 68.9(2) . . . . ?
N1 C3 C32 C45 -107.98(18) . . . . ?
N2 C2 C18 C19 -41.4(2) . . . . ?
N2 C2 C18 C23 134.77(16) . . . . ?
N2 C3 C32 C33 -111.23(19) . . . . ?
N2 C3 C32 C45 71.9(2) . . . . ?
C1 N1 C3 N2 -0.66(18) . . . . ?
C1 N1 C3 C32 179.23(14) . . . . ?
C1 C2 C18 C19 141.80(18) . . . . ?
C1 C2 C18 C23 -42.1(3) . . . . ?
C1 C4 C5 C6 -173.78(15) . . . . ?
C1 C4 C9 C8 173.12(15) . . . . ?
C2 N2 C3 N1 -0.03(18) . . . . ?
C2 N2 C3 C32 -179.91(16) . . . . ?
C2 C1 C4 C5 -26.5(3) . . . . ?
C2 C1 C4 C9 157.62(17) . . . . ?
C2 C18 C19 C20 176.09(16) . . . . ?
C2 C18 C23 C22 -174.09(15) . . . . ?
C3 N1 C1 C2 1.05(17) . . . . ?
C3 N1 C1 C4 -173.18(14) . . . . ?
C3 N2 C2 C1 0.72(18) . . . . ?
C3 N2 C2 C18 -176.72(14) . . . . ?
C3 C32 C33 C34 4.8(2) . . . . ?
C3 C32 C33 C38 -176.60(14) . . . . ?
C3 C32 C45 C40 174.48(15) . . . . ?
C3 C32 C45 C44 -4.0(2) . . . . ?
C4 C1 C2 N2 172.06(16) . . . . ?
C4 C1 C2 C18 -10.8(3) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C5 C4 C9 C8 -2.9(2) . . . . ?
C5 C6 C7 C8 -3.8(2) . . . . ?
C5 C6 C7 C11 172.86(15) . . . . ?
C6 C7 C8 C9 3.2(2) . . . . ?
C6 C7 C11 C10 144.33(17) . . . . ?
C6 C7 C11 C12 -40.3(2) . . . . ?
C7 C8 C9 C4 0.2(2) . . . . ?
C7 C11 C12 C13 2.0(3) . . . . ?
C7 C11 C12 C17 -175.14(14) . . . . ?
C8 C7 C11 C10 -39.1(2) . . . . ?
C8 C7 C11 C12 136.34(16) . . . . ?
C9 C4 C5 C6 2.2(2) . . . . ?
C10 S1 C17 C12 0.03(12) . . . . ?
C10 S1 C17 C16 -178.17(15) . . . . ?
C10 C11 C12 C13 177.85(16) . . . . ?
C10 C11 C12 C17 0.76(19) . . . . ?
C11 C7 C8 C9 -173.57(15) . . . . ?
C11 C12 C13 C14 -178.15(16) . . . . ?
C11 C12 C17 S1 -0.44(17) . . . . ?
C11 C12 C17 C16 177.83(15) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C12 C17 S1 -177.94(12) . . . . ?
C13 C12 C17 C16 0.3(2) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 S1 178.76(13) . . . . ?
C15 C16 C17 C12 0.7(2) . . . . ?
C17 S1 C10 C11 0.42(13) . . . . ?
C17 C12 C13 C14 -1.2(2) . . . . ?
C18 C19 C20 C21 -2.3(3) . . . . ?
C19 C18 C23 C22 2.1(2) . . . . ?
C19 C20 C21 C22 2.7(3) . . . . ?
C19 C20 C21 C25 -175.34(16) . . . . ?
C20 C21 C22 C23 -0.7(2) . . . . ?
C20 C21 C25 C24 -142.37(19) . . . . ?
C20 C21 C25 C26 43.5(3) . . . . ?
C21 C22 C23 C18 -1.7(2) . . . . ?
C21 C25 C26 C27 -3.0(3) . . . . ?
C21 C25 C26 C31 174.41(16) . . . . ?
C22 C21 C25 C24 39.7(3) . . . . ?
C22 C21 C25 C26 -134.51(17) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C24 S2 C31 C26 0.79(14) . . . . ?
C24 S2 C31 C30 -179.64(17) . . . . ?
C24 C25 C26 C27 -177.79(17) . . . . ?
C24 C25 C26 C31 -0.4(2) . . . . ?
C25 C21 C22 C23 177.40(15) . . . . ?
C25 C26 C27 C28 179.55(17) . . . . ?
C25 C26 C31 S2 -0.39(18) . . . . ?
C25 C26 C31 C30 -179.98(16) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C26 C31 S2 177.36(12) . . . . ?
C27 C26 C31 C30 -2.2(2) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C29 C30 C31 S2 -178.86(14) . . . . ?
C29 C30 C31 C26 0.7(3) . . . . ?
C31 S2 C24 C25 -1.05(15) . . . . ?
C31 C26 C27 C28 2.3(2) . . . . ?
C32 C33 C34 C35 177.32(16) . . . . ?
C32 C33 C38 C37 -177.02(16) . . . . ?
C32 C33 C38 C39 2.1(2) . . . . ?
C33 C32 C45 C40 -2.3(2) . . . . ?
C33 C32 C45 C44 179.17(16) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C33 C38 C39 C40 -2.3(3) . . . . ?
C34 C33 C38 C37 1.6(2) . . . . ?
C34 C33 C38 C39 -179.25(16) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C36 C37 C38 C33 -0.8(3) . . . . ?
C36 C37 C38 C39 -179.92(18) . . . . ?
C37 C38 C39 C40 176.76(17) . . . . ?
C38 C33 C34 C35 -1.3(2) . . . . ?
C38 C39 C40 C41 179.85(18) . . . . ?
C38 C39 C40 C45 0.2(3) . . . . ?
C39 C40 C41 C42 179.65(19) . . . . ?
C39 C40 C45 C32 2.1(2) . . . . ?
C39 C40 C45 C44 -179.30(16) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C41 C40 C45 C32 -177.52(16) . . . . ?
C41 C40 C45 C44 1.0(2) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C42 C43 C44 C45 0.2(3) . . . . ?
C43 C44 C45 C32 177.66(17) . . . . ?
C43 C44 C45 C40 -0.8(3) . . . . ?
C45 C32 C33 C34 -178.35(15) . . . . ?
C45 C32 C33 C38 0.2(2) . . . . ?
C45 C40 C41 C42 -0.7(3) . . . . ?
S3 C55 C56 C52 178.32(12) . . . . ?
S3 C55 C56 C57 -0.56(18) . . . . ?
S4 C69 C70 C66 -178.96(12) . . . . ?
S4 C69 C70 C71 1.26(18) . . . . ?
N3 C46 C47 N4 0.48(17) . . . . ?
N3 C46 C47 C63 -176.08(15) . . . . ?
N3 C46 C49 C50 -140.28(16) . . . . ?
N3 C46 C49 C54 39.1(2) . . . . ?
N3 C48 C77 C78 -84.04(19) . . . . ?
N3 C48 C77 C90 97.71(19) . . . . ?
N4 C47 C63 C64 39.2(2) . . . . ?
N4 C47 C63 C68 -137.10(15) . . . . ?
N4 C48 C77 C78 92.00(19) . . . . ?
N4 C48 C77 C90 -86.3(2) . . . . ?
C46 N3 C48 N4 -0.09(18) . . . . ?
C46 N3 C48 C77 176.42(14) . . . . ?
C46 C47 C63 C64 -144.49(17) . . . . ?
C46 C47 C63 C68 39.2(2) . . . . ?
C46 C49 C50 C51 179.66(14) . . . . ?
C46 C49 C54 C53 -179.18(15) . . . . ?
C47 N4 C48 N3 0.38(17) . . . . ?
C47 N4 C48 C77 -176.10(14) . . . . ?
C47 C46 C49 C50 35.4(3) . . . . ?
C47 C46 C49 C54 -145.28(18) . . . . ?
C47 C63 C64 C65 -173.96(14) . . . . ?
C47 C63 C68 C67 173.77(14) . . . . ?
C48 N3 C46 C47 -0.25(17) . . . . ?
C48 N3 C46 C49 176.46(14) . . . . ?
C48 N4 C47 C46 -0.53(17) . . . . ?
C48 N4 C47 C63 176.49(14) . . . . ?
C48 C77 C78 C79 1.2(2) . . . . ?
C48 C77 C78 C83 -178.72(14) . . . . ?
C48 C77 C90 C85 176.02(15) . . . . ?
C48 C77 C90 C89 -4.7(2) . . . . ?
C49 C46 C47 N4 -175.71(16) . . . . ?
C49 C46 C47 C63 7.7(3) . . . . ?
C49 C50 C51 C52 -0.7(2) . . . . ?
C50 C49 C54 C53 0.2(2) . . . . ?
C50 C51 C52 C53 0.6(2) . . . . ?
C50 C51 C52 C56 177.30(15) . . . . ?
C51 C52 C53 C54 -0.1(2) . . . . ?
C51 C52 C56 C55 -141.76(17) . . . . ?
C51 C52 C56 C57 37.0(2) . . . . ?
C52 C53 C54 C49 -0.3(3) . . . . ?
C52 C56 C57 C58 4.1(3) . . . . ?
C52 C56 C57 C62 -178.23(14) . . . . ?
C53 C52 C56 C55 34.9(2) . . . . ?
C53 C52 C56 C57 -146.38(16) . . . . ?
C54 C49 C50 C51 0.3(2) . . . . ?
C55 S3 C62 C57 0.08(13) . . . . ?
C55 S3 C62 C61 179.22(16) . . . . ?
C55 C56 C57 C58 -177.07(16) . . . . ?
C55 C56 C57 C62 0.61(19) . . . . ?
C56 C52 C53 C54 -176.88(15) . . . . ?
C56 C57 C58 C59 178.89(16) . . . . ?
C56 C57 C62 S3 -0.40(17) . . . . ?
C56 C57 C62 C61 -179.58(15) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C58 C57 C62 S3 177.60(12) . . . . ?
C58 C57 C62 C61 -1.6(2) . . . . ?
C58 C59 C60 C61 -0.5(3) . . . . ?
C59 C60 C61 C62 0.3(3) . . . . ?
C60 C61 C62 S3 -178.31(13) . . . . ?
C60 C61 C62 C57 0.7(2) . . . . ?
C62 S3 C55 C56 0.28(14) . . . . ?
C62 C57 C58 C59 1.3(2) . . . . ?
C63 C64 C65 C66 0.3(2) . . . . ?
C64 C63 C68 C67 -2.6(2) . . . . ?
C64 C65 C66 C67 -2.9(2) . . . . ?
C64 C65 C66 C70 176.82(15) . . . . ?
C65 C66 C67 C68 2.8(2) . . . . ?
C65 C66 C70 C69 140.41(17) . . . . ?
C65 C66 C70 C71 -39.9(2) . . . . ?
C66 C67 C68 C63 0.0(2) . . . . ?
C66 C70 C71 C72 -4.6(3) . . . . ?
C66 C70 C71 C76 178.28(14) . . . . ?
C67 C66 C70 C69 -39.8(2) . . . . ?
C67 C66 C70 C71 139.91(16) . . . . ?
C68 C63 C64 C65 2.5(2) . . . . ?
C69 S4 C76 C71 -0.91(12) . . . . ?
C69 S4 C76 C75 -179.74(15) . . . . ?
C69 C70 C71 C72 175.18(16) . . . . ?
C69 C70 C71 C76 -1.95(19) . . . . ?
C70 C66 C67 C68 -176.96(14) . . . . ?
C70 C71 C72 C73 -179.89(16) . . . . ?
C70 C71 C76 S4 1.77(17) . . . . ?
C70 C71 C76 C75 -179.36(14) . . . . ?
C71 C72 C73 C74 0.3(2) . . . . ?
C72 C71 C76 S4 -175.75(12) . . . . ?
C72 C71 C76 C75 3.1(2) . . . . ?
C72 C73 C74 C75 2.3(3) . . . . ?
C73 C74 C75 C76 -2.1(2) . . . . ?
C74 C75 C76 S4 178.08(13) . . . . ?
C74 C75 C76 C71 -0.6(2) . . . . ?
C76 S4 C69 C70 -0.22(13) . . . . ?
C76 C71 C72 C73 -2.9(2) . . . . ?
C77 C78 C79 C80 177.94(16) . . . . ?
C77 C78 C83 C82 -177.95(15) . . . . ?
C77 C78 C83 C84 2.8(2) . . . . ?
C78 C77 C90 C85 -2.2(2) . . . . ?
C78 C77 C90 C89 177.10(15) . . . . ?
C78 C79 C80 C81 0.6(3) . . . . ?
C78 C83 C84 C85 -2.4(3) . . . . ?
C79 C78 C83 C82 2.2(2) . . . . ?
C79 C78 C83 C84 -177.13(16) . . . . ?
C79 C80 C81 C82 1.1(3) . . . . ?
C80 C81 C82 C83 -1.1(3) . . . . ?
C81 C82 C83 C78 -0.6(3) . . . . ?
C81 C82 C83 C84 178.68(18) . . . . ?
C82 C83 C84 C85 178.36(18) . . . . ?
C83 C78 C79 C80 -2.2(3) . . . . ?
C83 C84 C85 C86 -179.82(18) . . . . ?
C83 C84 C85 C90 -0.3(3) . . . . ?
C84 C85 C86 C87 176.9(2) . . . . ?
C84 C85 C90 C77 2.6(3) . . . . ?
C84 C85 C90 C89 -176.73(16) . . . . ?
C85 C86 C87 C88 0.6(3) . . . . ?
C86 C85 C90 C77 -177.88(16) . . . . ?
C86 C85 C90 C89 2.8(2) . . . . ?
C86 C87 C88 C89 1.2(3) . . . . ?
C87 C88 C89 C90 -0.8(3) . . . . ?
C88 C89 C90 C77 179.55(16) . . . . ?
C88 C89 C90 C85 -1.2(3) . . . . ?
C90 C77 C78 C79 179.40(15) . . . . ?
C90 C77 C78 C83 -0.5(2) . . . . ?
C90 C85 C86 C87 -2.6(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
0.9987 1.0005 -0.0031 0.1646 -0.0923 -0.0255
-0.9987 -1.0005 0.0031 -0.1646 0.0923 0.0255
5.9298 -4.9918 -7.7018 0.0709 -0.0445 -0.9965
-6.6445 3.6102 7.0912 -0.2411 0.1488 0.9590
3.7331 5.7506 -8.4058 0.9715 0.0762 -0.2246
-3.4995 -6.0739 8.1063 -0.9810 -0.0770 0.1783
-2.1746 0.9269 -14.8907 0.2289 0.9525 -0.2007
1.6316 -0.4172 15.2695 -0.2240 -0.9318 0.2855
2.8514 3.2492 12.3123 0.2699 -0.9124 0.3077
7.3216 -3.4540 -0.1888 0.1690 -0.5682 -0.8054
1.1622 1.6651 -15.6327 0.5417 0.7066 -0.4553
-1.0941 -1.9734 -14.9058 0.0229 0.8901 -0.4552
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.177 -0.177 0.000 877.8 212.7 '5 CH2Cl2'
