#------------------------------------------------------------------------------
#$Date: 2024-08-05 23:07:01 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/90/7249042.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_7249042
loop_
_publ_author_name
'Polesiak, Emilia'
'Makowska-Janusik, Malgorzata'
'Drapala, Jakub'
'Zagorska, Malgorzata'
'Banasiewicz, Marzena'
'Kozankiewicz, Boleslaw'
'Kulszewicz-Bajer, Irena'
'Pron, Adam'
_publ_section_title
;
 Photophysical and redox properties of new donor-acceptor-donor (DAD)
 compounds containing benzothiadiazole (A) and dimethyldihydroacridine (D)
 units: a combined experimental and theoretical study.
;
_journal_issue                   30
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20690
_journal_page_last               20700
_journal_paper_doi               10.1039/d4cp02322f
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C48 H38 N4 S, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H54 N4 O2 S'
_chemical_formula_weight         847.09
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                96.230(2)
_cell_angle_beta                 91.199(2)
_cell_angle_gamma                114.121(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2872(3)
_cell_length_b                   12.8272(3)
_cell_length_c                   15.3688(3)
_cell_measurement_reflns_used    30772
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.1620
_cell_measurement_theta_min      3.9430
_cell_volume                     2192.03(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  21.00   1.00    1.00    --    0.00 -57.00 -30.00   90
  2  ω    -11.00  36.00   1.00    1.00    --    0.00 -88.00-179.00   47
  3  ω    -21.00  69.00   1.00    1.00    --    0.00  57.00 120.00   90
  4  ω    -15.00  75.00   1.00    2.50    --   54.00 -57.00 -30.00   90
  5  ω    -18.00  80.00   1.00    2.50    --   54.00 -37.00  60.00   98
  6  ω    -15.00  75.00   1.00    2.50    --   54.00 -57.00  90.00   90
  7  ω     10.00 127.00   1.00    2.50    --   54.00  19.00 -90.00  117
  8  ω    -18.00  80.00   1.00    2.50    --   54.00 -37.00 -90.00   98
  9  ω      1.00  96.00   1.00    2.50    --   54.00 -99.00-120.00   95
 10  ω     23.00 111.00   1.00    2.50    --   54.00-125.00 150.00   88
 11  ω     35.00 142.00   1.00    5.00    --  108.00 -25.00-120.00  107
 12  ω     36.00 113.00   1.00    5.00    --  108.00-111.00  30.00   77
 13  ω     36.00 113.00   1.00    5.00    --  108.00-111.00 -90.00   77
 14  ω     36.00 134.00   1.00    5.00    --  108.00 -37.00 120.00   98
 15  ω     74.00 178.00   1.00    5.00    --  108.00  25.00  90.00  104
 16  ω    100.00 178.00   1.00    5.00    --  108.00 111.00  60.00   78
 17  ω     36.00 113.00   1.00    5.00    --  108.00-111.00 120.00   77
 18  ω     57.00 150.00   1.00    5.00    --  108.00 178.00 -60.00   93
 19  ω     86.00 178.00   1.00    5.00    --  108.00  50.00-120.00   92
 20  ω     36.00 178.00   1.00    5.00    --  108.00  12.00 150.00  142
 21  ω     38.00 138.00   1.00    5.00    --  108.00 -77.00 -30.00  100
 22  ω     36.00 113.00   1.00    5.00    --  108.00-111.00-180.00   77
 23  ω     36.00 146.00   1.00    5.00    --  108.00 -91.00 -90.00  110
 24  ω     36.00 146.00   1.00    5.00    --  108.00 -91.00  60.00  110
 25  ω     86.00 178.00   1.00    5.00    --  108.00  50.00 -30.00   92
 26  ω     40.00 130.00   1.00    5.00    --  108.00 -63.00 120.00   90
 27  ω     74.00 178.00   1.00    5.00    --  108.00  25.00-150.00  104
 28  ω     36.00 113.00   1.00    5.00    --  108.00-111.00 -60.00   77
 29  ω     83.00 178.00   1.00    5.00    --  108.00  39.00-128.32   95
 30  ω     86.00 176.00   1.00    5.00    --  108.00  63.00 -90.00   90
 31  ω     36.00 113.00   1.00    5.00    --  108.00-111.00-150.00   77
 32  ω     36.00 146.00   1.00    5.00    --  108.00 -91.00   0.00  110
 33  ω     38.00 130.00   1.00    5.00    --  108.00 -50.00   0.00   92
 34  ω     40.00 130.00   1.00    5.00    --  108.00 -63.00 150.00   90
 35  ω     36.00 178.00   1.00    5.00    --  108.00  12.00  60.00  142
 36  ω     36.00 178.00   1.00    5.00    --  108.00  12.00-180.00  142
 37  ω     57.00 150.00   1.00    5.00    --  108.00 178.00  60.00   93
 38  ω     36.00 113.00   1.00    5.00    --  108.00-111.00 150.00   77
 39  ω     86.00 176.00   1.00    5.00    --  108.00  63.00-150.00   90
 40  ω     57.00 150.00   1.00    5.00    --  108.00 178.00   0.00   93
 41  ω     38.00 138.00   1.00    5.00    --  108.00 -77.00   0.00  100
 42  ω    101.00 127.00   1.00    5.00    --  108.00 -91.00 -60.00   26
 43  ω    129.00 155.00   1.00    5.00    --  108.00  12.00  90.00   26
 44  ω     52.00  78.00   1.00    5.00    --  108.00 -50.00 -30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1257157000
_diffrn_orient_matrix_UB_12      -0.0655111000
_diffrn_orient_matrix_UB_13      -0.0469302000
_diffrn_orient_matrix_UB_21      0.0413991000
_diffrn_orient_matrix_UB_22      0.0688216000
_diffrn_orient_matrix_UB_23      -0.0782500000
_diffrn_orient_matrix_UB_31      0.0381005000
_diffrn_orient_matrix_UB_32      -0.0926170000
_diffrn_orient_matrix_UB_33      -0.0435333000
_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  0.0216
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41253
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.064
_diffrn_reflns_theta_min         2.900
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.716
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8288
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0409
_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)+(0.0609P)²+1.1522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8071
_reflns_number_total             8288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cp02322f2.cif
_cod_data_source_block           ikb890_01
_cod_depositor_comments          'Adding full bibliography for 7249042.cif.'
_cod_database_code               7249042
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N4 S1'
_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   0.903
_shelx_estimated_absorpt_t_min   0.525
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C52 \\sim O1-C52A
 with sigma of 0.02
 C50-C51 \\sim C50-C51A
 with sigma of 0.02
 C51-H51a \\sim C51A-H51c
 with sigma of 0.02
 C51-H51b \\sim C51A-H51d
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C52-H52a \\sim C52A-H52c
 with sigma of 0.02
 C52-H52b \\sim C52A-H52d
 with sigma of 0.02
 O1-C51 \\sim O1-C51A
 with sigma of 0.04
 O1-H52a \\sim O1-H52c
 with sigma of 0.04
 O1-H52b \\sim O1-H52d
 with sigma of 0.04
 C50-H51a \\sim C50-H51c
 with sigma of 0.04
 C50-H51b \\sim C50-H51d
 with sigma of 0.04
 C50-C52 \\sim C50-C52A
 with sigma of 0.04
 C51-H52a \\sim C51A-H52c
 with sigma of 0.04
 C51-H52b \\sim C51A-H52d
 with sigma of 0.04
 H51a-H51b \\sim H51c-H51d
 with sigma of 0.04
 H51a-C52 \\sim H51c-C52A
 with sigma of 0.04
 H51b-C52 \\sim H51d-C52A
 with sigma of 0.04
 H52a-H52b \\sim H52c-H52d
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(H50c)=Sof(H50d)=Sof(C52A)=Sof(H52c)=Sof(H52d)=Sof(C51A)=Sof(H51c)=
 Sof(H51d)=1-FVAR(1)
 Sof(H50a)=Sof(H50b)=Sof(C51)=Sof(H51a)=Sof(H51b)=Sof(C52)=Sof(H52a)=Sof(H52b)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C49(H49a,H49b), C50(H50a,H50b), C50(H50c,H50d), C51(H51a,H51b), C52(H52a,
 H52b), C53(H53a,H53b), C54(H54a,H54b), C55(H55a,H55b), C56(H56a,H56b),
 C52A(H52c,H52d), C51A(H51c,H51d)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C29(H29), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C44(H44),
 C45(H45), C46(H46), C47(H47)
5.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C41(H41a,H41b,H41c), C42(H42a,H42b,
 H42c)
;
_olex2_date_sample_data_collection 2024-04-19
_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 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.740
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 0.12902(3) 0.65039(3) 0.79621(2) 0.02469(10) Uani 1 1 d . . . . .
N1 N 0.16720(10) 0.75525(10) 0.73746(8) 0.0215(2) Uani 1 1 d . . . . .
N2 N 0.23455(10) 0.60783(10) 0.78086(8) 0.0217(2) Uani 1 1 d . . . . .
N3 N 0.18962(10) 1.17110(9) 0.51448(7) 0.0186(2) Uani 1 1 d . . . . .
N4 N 0.56009(10) 0.32725(9) 0.79519(7) 0.0188(2) Uani 1 1 d . . . . .
C1 C 0.26891(11) 0.76175(11) 0.70177(8) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.33822(11) 0.84564(10) 0.64724(8) 0.0165(2) Uani 1 1 d . . . . .
C3 C 0.44400(11) 0.84090(11) 0.62418(8) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.494104 0.896684 0.589970 0.022 Uiso 1 1 calc R U . . .
C4 C 0.48203(11) 0.75664(11) 0.64900(8) 0.0182(3) Uani 1 1 d . . . . .
H4 H 0.556325 0.758941 0.630837 0.022 Uiso 1 1 calc R U . . .
C5 C 0.41578(11) 0.67202(11) 0.69817(8) 0.0170(2) Uani 1 1 d . . . . .
C6 C 0.30726(11) 0.67650(11) 0.72659(8) 0.0172(2) Uani 1 1 d . . . . .
C7 C 0.29780(11) 0.93035(11) 0.61598(8) 0.0166(2) Uani 1 1 d . . . . .
C8 C 0.17650(11) 0.90200(11) 0.59574(8) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.118294 0.828626 0.605220 0.022 Uiso 1 1 calc R U . . .
C9 C 0.14030(11) 0.97982(11) 0.56201(9) 0.0192(3) Uani 1 1 d . . . . .
H9 H 0.057839 0.958903 0.547715 0.023 Uiso 1 1 calc R U . . .
C10 C 0.22436(12) 1.08837(11) 0.54904(8) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.34469(12) 1.11794(11) 0.56940(9) 0.0196(3) Uani 1 1 d . . . . .
H11 H 0.402356 1.191950 0.560755 0.024 Uiso 1 1 calc R U . . .
C12 C 0.38144(11) 1.03973(11) 0.60245(9) 0.0192(3) Uani 1 1 d . . . . .
H12 H 0.464109 1.060795 0.615963 0.023 Uiso 1 1 calc R U . . .
C13 C 0.45313(11) 0.58199(11) 0.72198(8) 0.0169(2) Uani 1 1 d . . . . .
C14 C 0.37008(12) 0.46722(11) 0.71845(9) 0.0200(3) Uani 1 1 d . . . . .
H14 H 0.288587 0.446496 0.700782 0.024 Uiso 1 1 calc R U . . .
C15 C 0.40640(12) 0.38362(11) 0.74069(9) 0.0205(3) Uani 1 1 d . . . . .
H15 H 0.350110 0.305622 0.736703 0.025 Uiso 1 1 calc R U . . .
C16 C 0.52467(12) 0.41374(11) 0.76870(8) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.60823(12) 0.52716(11) 0.77238(8) 0.0184(3) Uani 1 1 d . . . . .
H17 H 0.689309 0.547650 0.791194 0.022 Uiso 1 1 calc R U . . .
C18 C 0.57239(11) 0.61049(11) 0.74835(8) 0.0179(3) Uani 1 1 d . . . . .
H18 H 0.629770 0.687726 0.749893 0.021 Uiso 1 1 calc R U . . .
C19 C 0.13546(11) 1.22975(11) 0.56871(9) 0.0188(3) Uani 1 1 d . . . . .
C20 C 0.09942(12) 1.19869(11) 0.65126(9) 0.0224(3) Uani 1 1 d . . . . .
H20 H 0.114321 1.138966 0.673208 0.027 Uiso 1 1 calc R U . . .
C21 C 0.04192(13) 1.25482(12) 0.70128(10) 0.0263(3) Uani 1 1 d . . . . .
H21 H 0.018162 1.233651 0.757507 0.032 Uiso 1 1 calc R U . . .
C22 C 0.01894(13) 1.34158(12) 0.66971(11) 0.0285(3) Uani 1 1 d . . . . .
H22 H -0.022455 1.378452 0.703222 0.034 Uiso 1 1 calc R U . . .
C23 C 0.05713(12) 1.37389(12) 0.58857(10) 0.0254(3) Uani 1 1 d . . . . .
H23 H 0.041748 1.433705 0.567235 0.030 Uiso 1 1 calc R U . . .
C24 C 0.11737(11) 1.32116(11) 0.53750(9) 0.0206(3) Uani 1 1 d . . . . .
C25 C 0.17225(12) 1.36205(11) 0.45281(9) 0.0213(3) Uani 1 1 d . . . . .
C26 C 0.30862(12) 1.43292(11) 0.47417(10) 0.0237(3) Uani 1 1 d . . . . .
H26A H 0.342389 1.386162 0.501591 0.036 Uiso 1 1 calc R U . . .
H26B H 0.322309 1.502379 0.514552 0.036 Uiso 1 1 calc R U . . .
H26C H 0.347278 1.454973 0.419857 0.036 Uiso 1 1 calc R U . . .
C27 C 0.12041(13) 1.43831(12) 0.41360(11) 0.0280(3) Uani 1 1 d . . . . .
H27A H 0.158878 1.462699 0.359657 0.042 Uiso 1 1 calc R U . . .
H27B H 0.135053 1.506304 0.455952 0.042 Uiso 1 1 calc R U . . .
H27C H 0.034149 1.394707 0.400111 0.042 Uiso 1 1 calc R U . . .
C28 C 0.15393(11) 1.25549(11) 0.38896(9) 0.0196(3) Uani 1 1 d . . . . .
C29 C 0.12487(12) 1.24416(12) 0.29945(10) 0.0229(3) Uani 1 1 d . . . . .
H29 H 0.108418 1.302474 0.276506 0.027 Uiso 1 1 calc R U . . .
C30 C 0.11926(13) 1.14976(13) 0.24268(10) 0.0260(3) Uani 1 1 d . . . . .
H30 H 0.098425 1.143170 0.181828 0.031 Uiso 1 1 calc R U . . .
C31 C 0.14458(13) 1.06512(13) 0.27627(10) 0.0256(3) Uani 1 1 d . . . . .
H31 H 0.143928 1.001705 0.237735 0.031 Uiso 1 1 calc R U . . .
C32 C 0.17079(12) 1.07246(12) 0.36557(9) 0.0223(3) Uani 1 1 d . . . . .
H32 H 0.187270 1.013823 0.387934 0.027 Uiso 1 1 calc R U . . .
C33 C 0.17300(11) 1.16576(11) 0.42256(9) 0.0185(3) Uani 1 1 d . . . . .
C34 C 0.54410(11) 0.29989(11) 0.88135(8) 0.0178(3) Uani 1 1 d . . . . .
C35 C 0.49027(12) 0.35398(11) 0.93908(9) 0.0216(3) Uani 1 1 d . . . . .
H35 H 0.463420 0.407521 0.919014 0.026 Uiso 1 1 calc R U . . .
C36 C 0.47589(13) 0.33023(12) 1.02481(9) 0.0245(3) Uani 1 1 d . . . . .
H36 H 0.439247 0.367449 1.063092 0.029 Uiso 1 1 calc R U . . .
C37 C 0.51472(14) 0.25227(12) 1.05522(9) 0.0254(3) Uani 1 1 d . . . . .
H37 H 0.505432 0.235967 1.114136 0.031 Uiso 1 1 calc R U . . .
C38 C 0.56725(13) 0.19879(12) 0.99794(9) 0.0238(3) Uani 1 1 d . . . . .
H38 H 0.593717 0.145392 1.018752 0.029 Uiso 1 1 calc R U . . .
C39 C 0.58295(12) 0.22007(11) 0.91085(9) 0.0192(3) Uani 1 1 d . . . . .
C40 C 0.64125(12) 0.15644(11) 0.85198(9) 0.0212(3) Uani 1 1 d . . . . .
C41 C 0.56467(15) 0.02563(12) 0.84577(10) 0.0301(3) Uani 1 1 d . . . . .
H41A H 0.483836 0.007858 0.821328 0.045 Uiso 1 1 calc R U . . .
H41B H 0.560563 0.001607 0.904457 0.045 Uiso 1 1 calc R U . . .
H41C H 0.600981 -0.015657 0.807595 0.045 Uiso 1 1 calc R U . . .
C42 C 0.76770(14) 0.18432(14) 0.89257(10) 0.0299(3) Uani 1 1 d . . . . .
H42A H 0.803635 0.140533 0.856686 0.045 Uiso 1 1 calc R U . . .
H42B H 0.762133 0.163203 0.952240 0.045 Uiso 1 1 calc R U . . .
H42C H 0.817513 0.266924 0.894534 0.045 Uiso 1 1 calc R U . . .
C43 C 0.65224(11) 0.19300(11) 0.76025(8) 0.0185(3) Uani 1 1 d . . . . .
C44 C 0.70318(12) 0.14339(12) 0.69743(9) 0.0222(3) Uani 1 1 d . . . . .
H44 H 0.727855 0.086277 0.713009 0.027 Uiso 1 1 calc R U . . .
C45 C 0.71934(12) 0.17372(12) 0.61348(9) 0.0226(3) Uani 1 1 d . . . . .
H45 H 0.754119 0.138008 0.572245 0.027 Uiso 1 1 calc R U . . .
C46 C 0.68364(12) 0.25754(11) 0.59065(9) 0.0204(3) Uani 1 1 d . . . . .
H46 H 0.695011 0.280399 0.533572 0.024 Uiso 1 1 calc R U . . .
C47 C 0.63155(11) 0.30775(11) 0.65097(9) 0.0186(3) Uani 1 1 d . . . . .
H47 H 0.606832 0.364502 0.634608 0.022 Uiso 1 1 calc R U . . .
C48 C 0.61468(11) 0.27613(11) 0.73589(8) 0.0169(2) Uani 1 1 d . . . . .
O1 O -0.11680(10) 0.61352(10) 0.87888(8) 0.0370(3) Uani 1 1 d D . . . .
C49 C -0.13712(14) 0.50092(14) 0.89942(11) 0.0329(3) Uani 1 1 d . . . . .
H49A H -0.064423 0.486638 0.891439 0.039 Uiso 1 1 calc R U . . .
H49B H -0.203600 0.441398 0.860405 0.039 Uiso 1 1 calc R U . . .
C50 C -0.16839(17) 0.49670(17) 0.99453(12) 0.0450(4) Uani 1 1 d D . . . .
H50A H -0.256052 0.461793 0.998793 0.054 Uiso 0.668(11) 1 calc R U P A 1
H50B H -0.132664 0.452591 1.024751 0.054 Uiso 0.668(11) 1 calc R U P A 1
H50C H -0.244427 0.429625 0.999645 0.054 Uiso 0.332(11) 1 calc R U P A 2
H50D H -0.104434 0.491051 1.031363 0.054 Uiso 0.332(11) 1 calc R U P A 2
C51 C -0.1140(4) 0.6227(3) 1.0325(2) 0.0472(11) Uani 0.668(11) 1 d D . P A 1
H51A H -0.028726 0.648775 1.052315 0.057 Uiso 0.668(11) 1 calc DR U P A 1
H51B H -0.157786 0.637307 1.082327 0.057 Uiso 0.668(11) 1 calc DR U P A 1
C52 C -0.1283(6) 0.6824(6) 0.9541(4) 0.0548(15) Uani 0.668(11) 1 d D . P A 1
H52A H -0.207551 0.685315 0.951371 0.066 Uiso 0.668(11) 1 calc DR U P A 1
H52B H -0.065421 0.761917 0.958572 0.066 Uiso 0.668(11) 1 calc DR U P A 1
O2 O -0.10270(15) 0.92346(15) 1.06362(11) 0.0629(4) Uani 1 1 d . U . . .
C53 C -0.16538(18) 0.88003(17) 1.13484(13) 0.0453(4) Uani 1 1 d . . . . .
H53A H -0.109904 0.880773 1.182800 0.054 Uiso 1 1 calc R U . . .
H53B H -0.224470 0.799683 1.117714 0.054 Uiso 1 1 calc R U . . .
C54 C -0.22784(18) 0.95543(16) 1.16468(12) 0.0417(4) Uani 1 1 d . . . . .
H54A H -0.181693 1.013300 1.214826 0.050 Uiso 1 1 calc R U . . .
H54B H -0.308942 0.909004 1.182091 0.050 Uiso 1 1 calc R U . . .
C55 C -0.2338(2) 1.0128(2) 1.08463(13) 0.0565(6) Uani 1 1 d . . . . .
H55A H -0.317892 0.990820 1.063496 0.068 Uiso 1 1 calc R U . . .
H55B H -0.193619 1.097676 1.098334 0.068 Uiso 1 1 calc R U . . .
C56 C -0.17036(18) 0.96997(19) 1.01733(13) 0.0479(5) Uani 1 1 d . . . . .
H56A H -0.228656 0.909934 0.973282 0.057 Uiso 1 1 calc R U . . .
H56B H -0.117014 1.033907 0.986768 0.057 Uiso 1 1 calc R U . . .
C52A C -0.0896(12) 0.6842(9) 0.9613(7) 0.057(3) Uani 0.332(11) 1 d D U P A 2
H52C H -0.102827 0.754716 0.957308 0.14(5) Uiso 0.332(11) 1 calc DR . P A 2
H52D H -0.005816 0.706431 0.983426 0.11(4) Uiso 0.332(11) 1 calc DR . P A 2
C51A C -0.1799(14) 0.6040(8) 1.0215(7) 0.072(3) Uani 0.332(11) 1 d D U P A 2
H51C H -0.155554 0.631401 1.084506 0.11(3) Uiso 0.332(11) 1 calc DR . P A 2
H51D H -0.262255 0.596467 1.008827 0.11(4) Uiso 0.332(11) 1 calc DR . 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'
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
6 -8 0 0.2783
-6 8 0 0.3326
-6 0 -5 0.0214
6 0 5 0.0791
5 0 -7 0.0938
-5 0 7 0.0664
-1 6 6 0.2370
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
N2 S1 N1 101.36(6) . . ?
C1 N1 S1 106.19(9) . . ?
C6 N2 S1 106.23(9) . . ?
C19 N3 C10 119.64(11) . . ?
C33 N3 C10 118.95(10) . . ?
C33 N3 C19 118.17(10) . . ?
C34 N4 C16 119.05(10) . . ?
C48 N4 C16 119.41(10) . . ?
C48 N4 C34 121.48(11) . . ?
N1 C1 C2 125.96(11) . . ?
N1 C1 C6 112.97(11) . . ?
C2 C1 C6 121.02(11) . . ?
C1 C2 C7 122.46(11) . . ?
C3 C2 C1 115.55(11) . . ?
C3 C2 C7 121.98(11) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.33(12) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.81(12) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 115.73(11) . . ?
C4 C5 C13 123.07(11) . . ?
C6 C5 C13 121.20(11) . . ?
N2 C6 C1 113.25(11) . . ?
N2 C6 C5 125.22(12) . . ?
C5 C6 C1 121.47(11) . . ?
C8 C7 C2 121.36(11) . . ?
C12 C7 C2 120.28(11) . . ?
C12 C7 C8 118.31(11) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.83(12) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.28(12) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 N3 121.60(11) . . ?
C11 C10 N3 118.89(11) . . ?
C11 C10 C9 119.52(12) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.37(12) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.69(12) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C5 120.90(11) . . ?
C18 C13 C5 120.26(11) . . ?
C18 C13 C14 118.84(11) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.30(12) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.18(12) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 N4 119.65(11) . . ?
C15 C16 C17 120.22(12) . . ?
C17 C16 N4 120.12(12) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.60(12) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.83(12) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 N3 121.68(12) . . ?
C20 C19 C24 119.91(12) . . ?
C24 C19 N3 118.41(12) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.23(13) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.42(14) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.19(13) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.90(13) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C25 118.00(12) . . ?
C23 C24 C19 118.25(13) . . ?
C23 C24 C25 123.61(12) . . ?
C24 C25 C26 107.74(11) . . ?
C24 C25 C27 112.64(11) . . ?
C24 C25 C28 107.63(10) . . ?
C27 C25 C26 108.62(11) . . ?
C28 C25 C26 108.23(11) . . ?
C28 C25 C27 111.82(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C25 123.86(12) . . ?
C29 C28 C33 118.42(12) . . ?
C33 C28 C25 117.66(12) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.74(13) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.02(13) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.59(13) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.12(12) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 N3 118.50(12) . . ?
C32 C33 N3 121.49(12) . . ?
C32 C33 C28 119.96(12) . . ?
N4 C34 C35 119.75(11) . . ?
N4 C34 C39 120.65(11) . . ?
C35 C34 C39 119.59(12) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.78(12) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.35(12) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.65(13) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 118.6 . . ?
C37 C38 C39 122.74(13) . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C40 122.92(11) . . ?
C38 C39 C34 117.88(12) . . ?
C38 C39 C40 119.19(12) . . ?
C39 C40 C41 109.02(11) . . ?
C39 C40 C42 109.27(11) . . ?
C41 C40 C42 109.25(12) . . ?
C43 C40 C39 111.14(11) . . ?
C43 C40 C41 109.51(11) . . ?
C43 C40 C42 108.62(11) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C40 119.12(11) . . ?
C44 C43 C48 117.91(12) . . ?
C48 C43 C40 122.96(11) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 C43 122.87(12) . . ?
C45 C44 H44 118.6 . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.65(12) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.10(12) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.02(12) . . ?
C48 C47 H47 119.5 . . ?
N4 C48 C43 120.80(11) . . ?
N4 C48 C47 119.76(11) . . ?
C47 C48 C43 119.44(11) . . ?
C52 O1 C49 110.4(3) . . ?
C52A O1 C49 105.1(5) . . ?
O1 C49 H49A 110.3 . . ?
O1 C49 H49B 110.3 . . ?
O1 C49 C50 107.20(14) . . ?
H49A C49 H49B 108.5 . . ?
C50 C49 H49A 110.3 . . ?
C50 C49 H49B 110.3 . . ?
C49 C50 H50A 111.2 . . ?
C49 C50 H50B 111.2 . . ?
C49 C50 H50C 110.7 . . ?
C49 C50 H50D 110.7 . . ?
H50A C50 H50B 109.1 . . ?
H50C C50 H50D 108.8 . . ?
C51 C50 C49 102.8(2) . . ?
C51 C50 H50A 111.2 . . ?
C51 C50 H50B 111.2 . . ?
C51A C50 C49 105.4(4) . . ?
C51A C50 H50C 110.7 . . ?
C51A C50 H50D 110.7 . . ?
C50 C51 H51A 111.3 . . ?
C50 C51 H51B 111.3 . . ?
C50 C51 C52 102.5(3) . . ?
H51A C51 H51B 109.2 . . ?
C52 C51 H51A 111.3 . . ?
C52 C51 H51B 111.3 . . ?
O1 C52 C51 104.9(4) . . ?
O1 C52 H52A 110.8 . . ?
O1 C52 H52B 110.8 . . ?
C51 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.8 . . ?
C53 O2 C56 107.06(15) . . ?
O2 C53 H53A 110.2 . . ?
O2 C53 H53B 110.2 . . ?
O2 C53 C54 107.37(15) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
C53 C54 H54A 111.0 . . ?
C53 C54 H54B 111.0 . . ?
C53 C54 C55 103.64(15) . . ?
H54A C54 H54B 109.0 . . ?
C55 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
C54 C55 H55A 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 C54 105.01(16) . . ?
C56 C55 H55A 110.7 . . ?
C56 C55 H55B 110.7 . . ?
O2 C56 C55 106.33(16) . . ?
O2 C56 H56A 110.5 . . ?
O2 C56 H56B 110.5 . . ?
C55 C56 H56A 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
O1 C52A H52C 111.2 . . ?
O1 C52A H52D 111.2 . . ?
O1 C52A C51A 102.7(7) . . ?
H52C C52A H52D 109.1 . . ?
C51A C52A H52C 111.2 . . ?
C51A C52A H52D 111.2 . . ?
C50 C51A C52A 99.9(8) . . ?
C50 C51A H51C 111.8 . . ?
C50 C51A H51D 111.8 . . ?
C52A C51A H51C 111.8 . . ?
C52A C51A H51D 111.8 . . ?
H51C C51A H51D 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 N1 1.6155(11) . ?
S1 N2 1.6120(11) . ?
N1 C1 1.3502(17) . ?
N2 C6 1.3479(17) . ?
N3 C10 1.4399(15) . ?
N3 C19 1.4141(16) . ?
N3 C33 1.4133(17) . ?
N4 C16 1.4391(15) . ?
N4 C34 1.4037(16) . ?
N4 C48 1.4022(16) . ?
C1 C2 1.4360(18) . ?
C1 C6 1.4380(17) . ?
C2 C3 1.3776(18) . ?
C2 C7 1.4841(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.4237(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3761(18) . ?
C5 C6 1.4331(18) . ?
C5 C13 1.4818(17) . ?
C7 C8 1.4012(18) . ?
C7 C12 1.4006(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3888(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3924(18) . ?
C10 C11 1.3873(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3926(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.4015(18) . ?
C13 C18 1.3966(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3893(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3875(19) . ?
C16 C17 1.3903(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3916(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(2) . ?
C19 C24 1.4089(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3927(19) . ?
C24 C25 1.5232(19) . ?
C25 C26 1.5521(18) . ?
C25 C27 1.5319(18) . ?
C25 C28 1.5264(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.391(2) . ?
C28 C33 1.4110(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.3948(19) . ?
C34 C35 1.4044(18) . ?
C34 C39 1.4046(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.3831(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.3967(19) . ?
C39 C40 1.5306(18) . ?
C40 C41 1.5430(19) . ?
C40 C42 1.545(2) . ?
C40 C43 1.5249(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.3952(18) . ?
C43 C48 1.4042(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.3901(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.3842(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.4030(18) . ?
O1 C49 1.4337(19) . ?
O1 C52 1.422(6) . ?
O1 C52A 1.423(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.520(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C51 1.515(4) . ?
C50 C51A 1.456(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.540(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O2 C53 1.385(2) . ?
O2 C56 1.423(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.503(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.516(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.497(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C51A 1.568(10) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
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 N1 C1 C2 -177.32(11) . . . . ?
S1 N1 C1 C6 0.26(13) . . . . ?
S1 N2 C6 C1 0.33(13) . . . . ?
S1 N2 C6 C5 177.41(11) . . . . ?
N1 S1 N2 C6 -0.16(10) . . . . ?
N1 C1 C2 C3 174.96(12) . . . . ?
N1 C1 C2 C7 -6.4(2) . . . . ?
N1 C1 C6 N2 -0.40(16) . . . . ?
N1 C1 C6 C5 -177.60(12) . . . . ?
N2 S1 N1 C1 -0.06(10) . . . . ?
N3 C10 C11 C12 -179.62(11) . . . . ?
N3 C19 C20 C21 -177.25(12) . . . . ?
N3 C19 C24 C23 175.94(12) . . . . ?
N3 C19 C24 C25 -8.15(17) . . . . ?
N4 C16 C17 C18 -178.66(11) . . . . ?
N4 C34 C35 C36 -178.62(12) . . . . ?
N4 C34 C39 C38 178.37(12) . . . . ?
N4 C34 C39 C40 -1.54(19) . . . . ?
C1 C2 C3 C4 2.33(18) . . . . ?
C1 C2 C7 C8 -34.32(18) . . . . ?
C1 C2 C7 C12 148.41(13) . . . . ?
C2 C1 C6 N2 177.31(12) . . . . ?
C2 C1 C6 C5 0.11(18) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C2 C7 C8 C9 -176.46(12) . . . . ?
C2 C7 C12 C11 177.11(12) . . . . ?
C3 C2 C7 C8 144.29(13) . . . . ?
C3 C2 C7 C12 -32.99(18) . . . . ?
C3 C4 C5 C6 -2.62(18) . . . . ?
C3 C4 C5 C13 178.12(12) . . . . ?
C4 C5 C6 N2 -174.44(12) . . . . ?
C4 C5 C6 C1 2.41(18) . . . . ?
C4 C5 C13 C14 -138.25(13) . . . . ?
C4 C5 C13 C18 41.69(18) . . . . ?
C5 C13 C14 C15 179.79(12) . . . . ?
C5 C13 C18 C17 178.84(11) . . . . ?
C6 C1 C2 C3 -2.44(18) . . . . ?
C6 C1 C2 C7 176.25(11) . . . . ?
C6 C5 C13 C14 42.53(17) . . . . ?
C6 C5 C13 C18 -137.53(13) . . . . ?
C7 C2 C3 C4 -176.37(11) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C8 C7 C12 C11 -0.24(19) . . . . ?
C8 C9 C10 N3 -179.77(12) . . . . ?
C8 C9 C10 C11 0.52(19) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 N3 C19 C20 -8.97(18) . . . . ?
C10 N3 C19 C24 171.42(11) . . . . ?
C10 N3 C33 C28 -172.08(11) . . . . ?
C10 N3 C33 C32 10.30(18) . . . . ?
C10 C11 C12 C7 -0.2(2) . . . . ?
C12 C7 C8 C9 0.87(19) . . . . ?
C13 C5 C6 N2 4.8(2) . . . . ?
C13 C5 C6 C1 -178.32(11) . . . . ?
C13 C14 C15 C16 1.64(19) . . . . ?
C14 C13 C18 C17 -1.21(18) . . . . ?
C14 C15 C16 N4 177.30(11) . . . . ?
C14 C15 C16 C17 -1.78(19) . . . . ?
C15 C16 C17 C18 0.42(19) . . . . ?
C16 N4 C34 C35 2.24(18) . . . . ?
C16 N4 C34 C39 -176.86(11) . . . . ?
C16 N4 C48 C43 178.84(11) . . . . ?
C16 N4 C48 C47 -1.51(18) . . . . ?
C16 C17 C18 C13 1.09(19) . . . . ?
C18 C13 C14 C15 -0.15(19) . . . . ?
C19 N3 C10 C9 74.67(16) . . . . ?
C19 N3 C10 C11 -105.61(14) . . . . ?
C19 N3 C33 C28 28.31(16) . . . . ?
C19 N3 C33 C32 -149.32(12) . . . . ?
C19 C20 C21 C22 0.4(2) . . . . ?
C19 C24 C25 C26 -75.08(14) . . . . ?
C19 C24 C25 C27 165.14(12) . . . . ?
C19 C24 C25 C28 41.42(15) . . . . ?
C20 C19 C24 C23 -3.67(19) . . . . ?
C20 C19 C24 C25 172.24(12) . . . . ?
C20 C21 C22 C23 -1.8(2) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C22 C23 C24 C19 2.3(2) . . . . ?
C22 C23 C24 C25 -173.34(13) . . . . ?
C23 C24 C25 C26 100.59(15) . . . . ?
C23 C24 C25 C27 -19.19(18) . . . . ?
C23 C24 C25 C28 -142.91(13) . . . . ?
C24 C19 C20 C21 2.3(2) . . . . ?
C24 C25 C28 C29 140.84(13) . . . . ?
C24 C25 C28 C33 -42.11(15) . . . . ?
C25 C28 C29 C30 174.31(12) . . . . ?
C25 C28 C33 N3 9.59(17) . . . . ?
C25 C28 C33 C32 -172.74(12) . . . . ?
C26 C25 C28 C29 -102.97(14) . . . . ?
C26 C25 C28 C33 74.08(14) . . . . ?
C27 C25 C28 C29 16.63(18) . . . . ?
C27 C25 C28 C33 -166.33(12) . . . . ?
C28 C29 C30 C31 -0.7(2) . . . . ?
C29 C28 C33 N3 -173.19(11) . . . . ?
C29 C28 C33 C32 4.47(18) . . . . ?
C29 C30 C31 C32 2.3(2) . . . . ?
C30 C31 C32 C33 -0.6(2) . . . . ?
C31 C32 C33 N3 174.70(12) . . . . ?
C31 C32 C33 C28 -2.9(2) . . . . ?
C33 N3 C10 C9 -84.64(15) . . . . ?
C33 N3 C10 C11 95.08(14) . . . . ?
C33 N3 C19 C20 150.50(12) . . . . ?
C33 N3 C19 C24 -29.11(17) . . . . ?
C33 C28 C29 C30 -2.7(2) . . . . ?
C34 N4 C16 C15 -83.91(15) . . . . ?
C34 N4 C16 C17 95.17(15) . . . . ?
C34 N4 C48 C43 1.83(18) . . . . ?
C34 N4 C48 C47 -178.52(11) . . . . ?
C34 C35 C36 C37 0.1(2) . . . . ?
C34 C39 C40 C41 -119.89(14) . . . . ?
C34 C39 C40 C42 120.77(14) . . . . ?
C34 C39 C40 C43 0.91(18) . . . . ?
C35 C34 C39 C38 -0.73(19) . . . . ?
C35 C34 C39 C40 179.36(12) . . . . ?
C35 C36 C37 C38 -0.3(2) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C37 C38 C39 C34 0.5(2) . . . . ?
C37 C38 C39 C40 -179.62(13) . . . . ?
C38 C39 C40 C41 60.20(16) . . . . ?
C38 C39 C40 C42 -59.14(16) . . . . ?
C38 C39 C40 C43 -179.00(12) . . . . ?
C39 C34 C35 C36 0.5(2) . . . . ?
C39 C40 C43 C44 -179.81(12) . . . . ?
C39 C40 C43 C48 1.07(18) . . . . ?
C40 C43 C44 C45 -178.30(13) . . . . ?
C40 C43 C48 N4 -2.46(19) . . . . ?
C40 C43 C48 C47 177.89(12) . . . . ?
C41 C40 C43 C44 -59.30(16) . . . . ?
C41 C40 C43 C48 121.58(13) . . . . ?
C42 C40 C43 C44 59.95(16) . . . . ?
C42 C40 C43 C48 -119.18(13) . . . . ?
C43 C44 C45 C46 0.2(2) . . . . ?
C44 C43 C48 N4 178.41(12) . . . . ?
C44 C43 C48 C47 -1.24(18) . . . . ?
C44 C45 C46 C47 -0.9(2) . . . . ?
C45 C46 C47 C48 0.52(19) . . . . ?
C46 C47 C48 N4 -179.08(12) . . . . ?
C46 C47 C48 C43 0.57(19) . . . . ?
C48 N4 C16 C15 99.01(14) . . . . ?
C48 N4 C16 C17 -81.91(15) . . . . ?
C48 N4 C34 C35 179.25(12) . . . . ?
C48 N4 C34 C39 0.16(19) . . . . ?
C48 C43 C44 C45 0.9(2) . . . . ?
O1 C49 C50 C51 -22.9(2) . . . . ?
O1 C49 C50 C51A 7.2(7) . . . . ?
O1 C52A C51A C50 43.8(14) . . . . ?
C49 O1 C52 C51 19.3(6) . . . . ?
C49 O1 C52A C51A -40.2(12) . . . . ?
C49 C50 C51 C52 33.2(4) . . . . ?
C49 C50 C51A C52A -29.8(12) . . . . ?
C50 C51 C52 O1 -32.9(6) . . . . ?
C52 O1 C49 C50 2.1(3) . . . . ?
O2 C53 C54 C55 21.4(2) . . . . ?
C53 O2 C56 C55 31.3(2) . . . . ?
C53 C54 C55 C56 -2.3(2) . . . . ?
C54 C55 C56 O2 -16.8(2) . . . . ?
C56 O2 C53 C54 -33.2(2) . . . . ?
C52A O1 C49 C50 21.6(6) . . . . ?
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
5.7324 -7.6599 -0.3828 -0.2009 -0.2599 0.9445
-5.7535 7.6684 0.2054 0.2113 0.2735 -0.9384
-5.9166 0.1560 -5.3199 0.9832 0.1821 -0.0083
5.9166 -0.1560 5.3199 -0.9832 -0.1821 0.0083
5.2606 0.1719 -7.2815 -0.3309 0.7994 0.5015
-5.2182 -0.2979 7.2822 0.3338 -0.8064 -0.4882
-0.6420 5.6760 6.0183 -0.5736 -0.1069 -0.8122
