#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:41:24 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271198 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061040.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_7061040
loop_
_publ_author_name
'Bhuin, Shouvik'
'Bhattacharya, Suman'
'Chakravarty, Manab'
_publ_section_title
;
 Acceptor--donor--acceptor-linked triphenylamine and phenothiazine motifs
 as cousin molecules: the methyl effect on stimuli-responsiveness,
 crystallochromism, and dual-state emission
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21236
_journal_page_last               21247
_journal_paper_doi               10.1039/D1NJ04190H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H24 N4 S'
_chemical_formula_sum            'C26 H24 N4 S'
_chemical_formula_weight         424.55
_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     direct
_audit_block_doi                 10.5517/ccdc.csd.cc26jlkx
_audit_creation_date             2020-05-23
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_audit_update_record
;
2020-10-31 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.003(3)
_cell_angle_beta                 95.825(4)
_cell_angle_gamma                106.344(4)
_cell_formula_units_Z            4
_cell_length_a                   8.9131(4)
_cell_length_b                   11.8184(4)
_cell_length_c                   21.8914(9)
_cell_measurement_reflns_used    6097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.7250
_cell_measurement_theta_min      3.9070
_cell_volume                     2198.83(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_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    -69.00 -42.00   0.50    2.45    --    0.00 -57.00-180.00   54
  2  ω    -44.00 -16.00   0.50    2.45    --    0.00 -37.00 -30.00   56
  3  ω    -89.00 -35.00   0.50    2.45    --    0.00 -57.00  60.00  108
  4  ω    -10.00  16.00   0.50    2.45    --    0.00 -57.00-180.00   52
  5  ω     -6.00  19.00   0.50    2.45    --    0.00 -37.00 -30.00   50
  6  ω    -19.00  88.00   0.50    2.45    --    0.00  37.00 -60.00  214
  7  ω    -31.00  22.00   0.50    2.45    --    0.00 -57.00  60.00  106
  8  ω    -18.00  85.00   0.50    2.45    --    0.00  37.00 150.00  206
  9  ω    -33.00  -6.00   0.50    2.45    --    0.00 -77.00 -60.00   54
 10  ω     55.00 139.00   0.50    9.80    --  107.20 -82.00-180.00  168
 11  ω     39.00 131.00   0.50    9.80    --  107.20 -61.00 -30.00  184
 12  ω    100.00 126.00   0.50    9.80    --  107.20 -82.00 -60.00   52
 13  ω     27.00 133.00   0.50    9.80    --  107.20 -15.00-180.00  212
 14  ω     96.00 123.00   0.50    9.80    --  107.20 -82.00-120.00   54
 15  ω     80.00 106.00   0.50    9.80    --  107.20 -45.00  60.00   52
 16  ω     87.00 188.00   0.50    9.80    --  107.20  45.00 150.00  202
 17  ω     26.00 126.00   0.50    9.80    --  107.20 -30.00-150.00  200
 18  ω     21.00 116.00   0.50    9.80    --  107.20 -82.00   0.00  190
 19  ω     50.00 112.00   0.50    9.80    --  107.20 -82.00 -30.00  124
 20  ω     50.00 130.00   0.50    9.80    --  107.20 -61.00-180.00  160
 21  ω     93.00 196.00   0.50    9.80    --  107.20  45.00-180.00  206
 22  ω     19.00 139.00   0.50    9.80    --  107.20 -82.00  90.00  240
 23  ω     94.00 185.00   0.50    9.80    --  107.20  30.00-150.00  182
 24  ω     19.00 110.00   0.50    9.80    --  107.20 -61.00  90.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0927098000
_diffrn_orient_matrix_UB_12      -0.0275431000
_diffrn_orient_matrix_UB_13      -0.0644160000
_diffrn_orient_matrix_UB_21      -0.1130728000
_diffrn_orient_matrix_UB_22      -0.1102448000
_diffrn_orient_matrix_UB_23      0.0237028000
_diffrn_orient_matrix_UB_31      -0.1070843000
_diffrn_orient_matrix_UB_32      0.0747238000
_diffrn_orient_matrix_UB_33      0.0174455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10060
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.047
_diffrn_reflns_theta_min         3.902
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1415P)²+0.4708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8733
_reflns_number_total             10060
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9674° 
 around [-0.00 0.00 1.00] (reciprocal) or [0.27 0.09 0.96] (direct)
;
_cod_data_source_file            d1nj04190h2.cif
_cod_data_source_block           exp_530_ptz-cnc_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7061040--7061042.cif.'
_cod_original_cell_volume        2198.84(16)
_cod_database_code               7061040
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C12 H12 N2 O2 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   0.868
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C49B)=Sof(H49A)=Sof(H49B)=Sof(C50B)=Sof(H50A)=Sof(H50B)=Sof(C48B)=
 Sof(H48A)=Sof(H48B)=Sof(C51B)=Sof(H51A)=Sof(H51B)=Sof(C52B)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=1-FVAR(1)
 Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=
 Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=FVAR(1)
3.a Rotating group:
 N5(H5A,H5B), N37(H37A,H37B)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C49B(H49A,H49B), C24(H24A,H24B), C50B(H50A,H50B), C48B(H48A,
 H48B), C23(H23A,H23B), C25(H25A,H25B), C51B(H51A,H51B), C48A(H48C,H48D),
 C49A(H49C,H49D), C50A(H50C,H50D), C51A(H51C,H51D)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C31(H31), C11(H11), C14(H14), C38(H38), C41(H41), C37(H37),
 C21(H21), C18(H18), C19(H19), C43(H43), C46(H46), C20(H20), C45(H45), C44(H44)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C33(H33A,H33B,H33C), C26(H26A,H26B,H26C), C52B(H52A,H52B,
 H52C), C52A(H52D,H52E,H52F)
;
_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 2.248
_oxdiff_exptl_absorpt_empirical_full_min 0.655
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 0.27838(9) -0.17867(7) 0.22851(4) 0.03252(19) Uani 1 1 d . . . . .
S2 S 1.03462(12) 0.36241(8) 0.05761(4) 0.0430(2) Uani 1 1 d . . . . .
N1 N 0.5919(3) -0.0170(2) 0.27260(12) 0.0241(5) Uani 1 1 d . . . . .
N2 N -0.0509(3) -0.2548(2) 0.40238(13) 0.0293(5) Uani 1 1 d . . . . .
N3 N -0.3653(3) 0.1552(2) 0.51181(13) 0.0298(5) Uani 1 1 d . . . . .
C16 C 0.5940(4) -0.1341(3) 0.26147(13) 0.0249(6) Uani 1 1 d . . . . .
N5 N -0.2879(3) -0.0943(2) 0.45326(13) 0.0272(5) Uani 1 1 d . . . . .
H5A H -0.2565 -0.1495 0.4708 0.033 Uiso 1 1 d R U . . .
H5B H -0.3395 -0.0660 0.4778 0.033 Uiso 1 1 d R U . . .
C15 C 0.3761(3) 0.1052(3) 0.38157(13) 0.0234(5) Uani 1 1 d . . . . .
H15 H 0.3969 0.1652 0.4119 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0964(3) 0.1749(3) 0.40880(14) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.1796 0.2349 0.3973 0.029 Uiso 1 1 calc R U . . .
N8 N 0.9247(3) 0.4986(3) 0.27855(14) 0.0357(6) Uani 1 1 d . . . . .
C32 C 1.4878(3) 0.4434(2) 0.36231(14) 0.0250(6) Uani 1 1 d . . . . .
C6 C -0.0204(3) 0.2046(3) 0.43760(13) 0.0235(6) Uani 1 1 d . . . . .
C1 C -0.1481(3) 0.1135(2) 0.45285(13) 0.0222(5) Uani 1 1 d . . . . .
C8 C -0.2667(3) 0.1391(2) 0.48543(14) 0.0236(6) Uani 1 1 d . . . . .
C31 C 1.4006(4) 0.3740(2) 0.31200(14) 0.0259(6) Uani 1 1 d . . . . .
H31 H 1.4397 0.3176 0.2943 0.031 Uiso 1 1 calc R U . . .
C2 C -0.1613(3) -0.0075(2) 0.43982(13) 0.0219(5) Uani 1 1 d . . . . .
C13 C 0.4727(3) 0.0013(3) 0.30493(14) 0.0235(6) Uani 1 1 d . . . . .
C28 C 1.2822(3) 0.5450(2) 0.36546(14) 0.0239(6) Uani 1 1 d . . . . .
N17 N 1.5828(3) 0.6523(2) 0.48522(13) 0.0312(6) Uani 1 1 d . . . . .
C10 C 0.2220(3) 0.0328(2) 0.36706(13) 0.0218(5) Uani 1 1 d . . . . .
C4 C 0.0923(3) 0.0571(3) 0.39664(13) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.1963(3) -0.0586(3) 0.32194(14) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.0960 -0.1103 0.3128 0.028 Uiso 1 1 calc R U . . .
C34 C 1.5135(3) 0.5975(3) 0.44179(15) 0.0264(6) Uani 1 1 d . . . . .
C9 C -0.0422(3) -0.1561(3) 0.40628(13) 0.0239(6) Uani 1 1 d . . . . .
C3 C -0.0364(3) -0.0335(2) 0.41310(13) 0.0214(5) Uani 1 1 d . . . . .
C36 C 1.1715(3) 0.3119(3) 0.23228(14) 0.0254(6) Uani 1 1 d . . . . .
C30 C 1.2559(4) 0.3865(2) 0.28719(13) 0.0240(6) Uani 1 1 d . . . . .
C12 C 0.3182(3) -0.0731(3) 0.29070(14) 0.0252(6) Uani 1 1 d . . . . .
C22 C 0.7367(3) 0.0790(3) 0.27017(15) 0.0268(6) Uani 1 1 d . . . . .
H22A H 0.8065 0.0513 0.2463 0.032 Uiso 1 1 calc R U . . .
H22B H 0.7892 0.0998 0.3115 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4984(3) 0.0886(2) 0.35131(13) 0.0222(5) Uani 1 1 d . . . . .
H14 H 0.6000 0.1370 0.3624 0.027 Uiso 1 1 calc R U . . .
C39 C 1.0211(4) 0.1670(3) 0.12546(14) 0.0275(6) Uani 1 1 d . . . . .
C38 C 1.0770(4) 0.1195(3) 0.17868(15) 0.0280(6) Uani 1 1 d . . . . .
H38 H 1.0618 0.0384 0.1796 0.034 Uiso 1 1 calc R U . . .
C35 C 1.0452(4) 0.4848(3) 0.29249(15) 0.0283(6) Uani 1 1 d . . . . .
C29 C 1.1972(3) 0.4718(2) 0.31453(14) 0.0247(6) Uani 1 1 d . . . . .
N33 N 0.9461(3) 0.0976(2) 0.07310(13) 0.0314(6) Uani 1 1 d . . . . .
C17 C 0.4534(4) -0.2208(3) 0.24116(15) 0.0291(6) Uani 1 1 d . . . . .
C40 C 1.0525(4) 0.2911(3) 0.12666(15) 0.0318(7) Uani 1 1 d . . . . .
C41 C 1.1191(4) 0.3605(3) 0.17972(15) 0.0288(6) Uani 1 1 d . . . . .
H41 H 1.1288 0.4410 0.1802 0.035 Uiso 1 1 calc R U . . .
N37 N 1.2247(3) 0.6269(2) 0.39188(13) 0.0301(6) Uani 1 1 d . . . . .
H37A H 1.1363 0.5925 0.4052 0.036 Uiso 1 1 d R U . . .
H37B H 1.2909 0.6631 0.4222 0.036 Uiso 1 1 d R U . . .
C27 C 1.4274(3) 0.5278(3) 0.38918(13) 0.0242(6) Uani 1 1 d . . . . .
C37 C 1.1541(4) 0.1911(3) 0.22968(14) 0.0267(6) Uani 1 1 d . . . . .
H37 H 1.1953 0.1576 0.2631 0.032 Uiso 1 1 calc R U . . .
C49B C 0.7840(12) -0.0980(8) 0.1044(4) 0.017(2) Uiso 0.46(3) 1 d . . P A 2
H49A H 0.8099 -0.0765 0.1480 0.021 Uiso 0.46(3) 1 calc R U P A 2
H49B H 0.6887 -0.0772 0.0907 0.021 Uiso 0.46(3) 1 calc R U P A 2
C21 C 0.7312(4) -0.1687(3) 0.27136(16) 0.0332(7) Uani 1 1 d . . . . .
H21 H 0.8251 -0.1132 0.2863 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0086(4) 0.3319(3) 0.45173(15) 0.0282(6) Uani 1 1 d . . . . .
H7A H 0.0999 0.3758 0.4615 0.042 Uiso 1 1 calc R U . . .
H7B H -0.0653 0.3376 0.4861 0.042 Uiso 1 1 calc R U . . .
H7C H -0.0529 0.3637 0.4166 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6084(4) 0.1656(3) 0.17993(17) 0.0351(7) Uani 1 1 d . . . . .
H24A H 0.5058 0.1125 0.1848 0.042 Uiso 1 1 calc R U . . .
H24B H 0.6580 0.1266 0.1520 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8709(4) 0.2567(3) 0.01918(15) 0.0348(7) Uani 1 1 d . . . . .
C18 C 0.4533(5) -0.3373(3) 0.22962(17) 0.0380(8) Uani 1 1 d . . . . .
H18 H 0.3596 -0.3941 0.2159 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8480(4) 0.1365(3) 0.02844(15) 0.0311(6) Uani 1 1 d . . . . .
C19 C 0.5916(5) -0.3685(3) 0.23840(18) 0.0444(9) Uani 1 1 d . . . . .
H19 H 0.5908 -0.4462 0.2302 0.053 Uiso 1 1 calc R U . . .
C43 C 0.7754(4) 0.2950(3) -0.02543(16) 0.0368(7) Uani 1 1 d . . . . .
H43 H 0.7896 0.3755 -0.0295 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7267(4) 0.0560(3) -0.00959(17) 0.0384(8) Uani 1 1 d . . . . .
H46 H 0.7063 -0.0245 -0.0039 0.046 Uiso 1 1 calc R U . . .
C33 C 1.6447(4) 0.4302(3) 0.38786(16) 0.0307(7) Uani 1 1 d . . . . .
H33A H 1.6383 0.4022 0.4287 0.046 Uiso 1 1 calc R U . . .
H33B H 1.7229 0.5054 0.3891 0.046 Uiso 1 1 calc R U . . .
H33C H 1.6732 0.3748 0.3621 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7304(5) -0.2855(3) 0.25926(17) 0.0407(8) Uani 1 1 d . . . . .
H20 H 0.8234 -0.3069 0.2653 0.049 Uiso 1 1 calc R U . . .
C50B C 0.7535(13) -0.2313(8) 0.0947(4) 0.021(2) Uiso 0.46(3) 1 d . . P A 2
H50A H 0.6643 -0.2690 0.1165 0.025 Uiso 0.46(3) 1 calc R U P A 2
H50B H 0.7204 -0.2509 0.0513 0.025 Uiso 0.46(3) 1 calc R U P A 2
C48B C 0.9194(11) -0.0267(8) 0.0693(5) 0.018(2) Uiso 0.46(3) 1 d . . P A 2
H48A H 1.0155 -0.0443 0.0851 0.022 Uiso 0.46(3) 1 calc R U P A 2
H48B H 0.8966 -0.0535 0.0263 0.022 Uiso 0.46(3) 1 calc R U P A 2
C23 C 0.7073(4) 0.1893(3) 0.24178(15) 0.0318(7) Uani 1 1 d . . . . .
H23A H 0.6553 0.2256 0.2700 0.038 Uiso 1 1 calc R U . . .
H23B H 0.8080 0.2453 0.2371 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4778(6) 0.2530(4) 0.0918(2) 0.0539(10) Uani 1 1 d . . . . .
H26A H 0.5112 0.2024 0.0646 0.081 Uiso 1 1 calc R U . . .
H26B H 0.4812 0.3261 0.0727 0.081 Uiso 1 1 calc R U . . .
H26C H 0.3722 0.2150 0.1002 0.081 Uiso 1 1 calc R U . . .
C45 C 0.6372(4) 0.0951(4) -0.05537(17) 0.0412(8) Uani 1 1 d . . . . .
H45 H 0.5605 0.0403 -0.0811 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5874(6) 0.2775(3) 0.15191(19) 0.0479(9) Uani 1 1 d . . . . .
H25A H 0.6894 0.3281 0.1442 0.058 Uiso 1 1 calc R U . . .
H25B H 0.5451 0.3195 0.1811 0.058 Uiso 1 1 calc R U . . .
C51B C 0.8782(19) -0.2876(12) 0.1128(7) 0.049(3) Uiso 0.46(3) 1 d . . P A 2
H51A H 0.9197 -0.2645 0.1553 0.058 Uiso 0.46(3) 1 calc R U P A 2
H51B H 0.9634 -0.2597 0.0875 0.058 Uiso 0.46(3) 1 calc R U P A 2
C44 C 0.6601(4) 0.2144(4) -0.06351(17) 0.0410(8) Uani 1 1 d . . . . .
H44 H 0.5987 0.2399 -0.0941 0.049 Uiso 1 1 calc R U . . .
C52B C 0.816(3) -0.4252(14) 0.1054(8) 0.072(4) Uiso 0.46(3) 1 d . . P A 2
H52A H 0.7278 -0.4476 0.0745 0.108 Uiso 0.46(3) 1 calc R U P A 2
H52B H 0.7852 -0.4565 0.1439 0.108 Uiso 0.46(3) 1 calc R U P A 2
H52C H 0.8984 -0.4561 0.0935 0.108 Uiso 0.46(3) 1 calc R U P A 2
C48A C 0.9373(13) -0.0341(9) 0.0783(5) 0.035(3) Uiso 0.54(3) 1 d . . P A 1
H48C H 0.9265 -0.0695 0.0372 0.042 Uiso 0.54(3) 1 calc R U P A 1
H48D H 1.0359 -0.0396 0.0993 0.042 Uiso 0.54(3) 1 calc R U P A 1
C49A C 0.8053(15) -0.1045(10) 0.1115(6) 0.043(3) Uiso 0.54(3) 1 d . . P A 1
H49C H 0.7098 -0.0839 0.0979 0.051 Uiso 0.54(3) 1 calc R U P A 1
H49D H 0.8301 -0.0851 0.1553 0.051 Uiso 0.54(3) 1 calc R U P A 1
C50A C 0.7783(18) -0.2358(12) 0.0997(6) 0.054(4) Uiso 0.54(3) 1 d . . P A 1
H50C H 0.6872 -0.2795 0.1188 0.065 Uiso 0.54(3) 1 calc R U P A 1
H50D H 0.7580 -0.2551 0.0558 0.065 Uiso 0.54(3) 1 calc R U P A 1
C51A C 0.9151(14) -0.2686(9) 0.1245(5) 0.041(2) Uiso 0.54(3) 1 d . . P A 1
H51C H 0.9441 -0.2391 0.1670 0.049 Uiso 0.54(3) 1 calc R U P A 1
H51D H 1.0026 -0.2333 0.1015 0.049 Uiso 0.54(3) 1 calc R U P A 1
C52A C 0.8817(14) -0.4030(8) 0.1212(5) 0.047(3) Uiso 0.54(3) 1 d . . P A 1
H52D H 0.8600 -0.4315 0.0790 0.071 Uiso 0.54(3) 1 calc R U P A 1
H52E H 0.7924 -0.4380 0.1427 0.071 Uiso 0.54(3) 1 calc R U P A 1
H52F H 0.9718 -0.4238 0.1399 0.071 Uiso 0.54(3) 1 calc R U P A 1
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_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0RA09580J 2021
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
C17 S1 C12 97.53(15) . . ?
C42 S2 C40 99.01(16) . . ?
C16 N1 C22 119.1(2) . . ?
C13 N1 C16 117.8(2) . . ?
C13 N1 C22 119.7(2) . . ?
C17 C16 N1 119.6(3) . . ?
C21 C16 N1 122.3(3) . . ?
C21 C16 C17 118.1(3) . . ?
H5A N5 H5B 109.3 . . ?
C2 N5 H5A 109.4 . . ?
C2 N5 H5B 109.5 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C10 121.0(3) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C31 C32 C27 118.8(3) . . ?
C31 C32 C33 121.2(3) . . ?
C27 C32 C33 120.0(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 120.2(3) . . ?
C1 C6 C7 121.2(3) . . ?
C6 C1 C8 120.6(3) . . ?
C6 C1 C2 122.0(2) . . ?
C2 C1 C8 117.2(2) . . ?
N3 C8 C1 177.3(3) . . ?
C32 C31 H31 119.1 . . ?
C32 C31 C30 121.8(3) . . ?
C30 C31 H31 119.1 . . ?
N5 C2 C1 121.3(2) . . ?
N5 C2 C3 121.4(3) . . ?
C3 C2 C1 117.3(2) . . ?
N1 C13 C12 118.9(3) . . ?
C14 C13 N1 123.4(3) . . ?
C14 C13 C12 117.7(3) . . ?
C29 C28 C27 117.5(3) . . ?
N37 C28 C29 121.3(3) . . ?
N37 C28 C27 121.2(3) . . ?
C15 C10 C4 120.1(3) . . ?
C15 C10 C11 117.7(2) . . ?
C11 C10 C4 122.2(3) . . ?
C5 C4 C10 118.7(3) . . ?
C5 C4 C3 118.7(3) . . ?
C3 C4 C10 122.7(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
N17 C34 C27 178.7(3) . . ?
N2 C9 C3 177.4(3) . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 C9 117.0(2) . . ?
C4 C3 C9 121.5(2) . . ?
C41 C36 C30 121.7(3) . . ?
C37 C36 C30 120.6(3) . . ?
C37 C36 C41 117.5(3) . . ?
C31 C30 C36 118.9(3) . . ?
C31 C30 C29 118.7(3) . . ?
C29 C30 C36 122.4(3) . . ?
C13 C12 S1 119.0(2) . . ?
C11 C12 S1 120.1(2) . . ?
C11 C12 C13 120.8(3) . . ?
N1 C22 H22A 109.0 . . ?
N1 C22 H22B 109.0 . . ?
N1 C22 C23 113.1(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C38 C39 C40 116.2(3) . . ?
N33 C39 C38 122.6(3) . . ?
N33 C39 C40 121.1(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.3(3) . . ?
C37 C38 H38 119.3 . . ?
N8 C35 C29 175.6(3) . . ?
C28 C29 C35 117.5(3) . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 C35 121.0(3) . . ?
C39 N33 C47 121.9(3) . . ?
C39 N33 C48B 122.6(5) . . ?
C39 N33 C48A 113.5(5) . . ?
C47 N33 C48B 112.6(5) . . ?
C47 N33 C48A 122.0(5) . . ?
C16 C17 S1 118.7(2) . . ?
C18 C17 S1 120.8(3) . . ?
C18 C17 C16 120.4(3) . . ?
C39 C40 S2 119.8(2) . . ?
C41 C40 S2 118.1(2) . . ?
C41 C40 C39 121.5(3) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C28 N37 H37A 109.7 . . ?
C28 N37 H37B 109.0 . . ?
H37A N37 H37B 109.2 . . ?
C32 C27 C28 121.6(3) . . ?
C32 C27 C34 119.5(3) . . ?
C28 C27 C34 118.9(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
H49A C49B H49B 107.8 . . ?
C50B C49B H49A 109.1 . . ?
C50B C49B H49B 109.1 . . ?
C50B C49B C48B 112.6(7) . . ?
C48B C49B H49A 109.1 . . ?
C48B C49B H49B 109.1 . . ?
C16 C21 H21 119.4 . . ?
C16 C21 C20 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H24A C24 H24B 107.8 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.7(3) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C47 C42 S2 120.4(3) . . ?
C43 C42 S2 118.1(3) . . ?
C43 C42 C47 121.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C42 C47 N33 121.2(3) . . ?
C42 C47 C46 117.4(3) . . ?
C46 C47 N33 121.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C49B C50B H50A 107.2 . . ?
C49B C50B H50B 107.2 . . ?
H50A C50B H50B 106.8 . . ?
C51B C50B C49B 120.6(10) . . ?
C51B C50B H50A 107.2 . . ?
C51B C50B H50B 107.2 . . ?
N33 C48B C49B 115.1(6) . . ?
N33 C48B H48A 108.5 . . ?
N33 C48B H48B 108.5 . . ?
C49B C48B H48A 108.5 . . ?
C49B C48B H48B 108.5 . . ?
H48A C48B H48B 107.5 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 C22 114.1(3) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.4 . . ?
C24 C25 C26 112.7(4) . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C50B C51B H51A 109.2 . . ?
C50B C51B H51B 109.2 . . ?
C50B C51B C52B 112.0(10) . . ?
H51A C51B H51B 107.9 . . ?
C52B C51B H51A 109.2 . . ?
C52B C51B H51B 109.2 . . ?
C43 C44 C45 119.0(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C51B C52B H52A 109.5 . . ?
C51B C52B H52B 109.5 . . ?
C51B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
N33 C48A H48C 108.5 . . ?
N33 C48A H48D 108.5 . . ?
H48C C48A H48D 107.5 . . ?
C49A C48A N33 115.0(7) . . ?
C49A C48A H48C 108.5 . . ?
C49A C48A H48D 108.5 . . ?
C48A C49A H49C 109.4 . . ?
C48A C49A H49D 109.4 . . ?
C48A C49A C50A 111.1(9) . . ?
H49C C49A H49D 108.0 . . ?
C50A C49A H49C 109.4 . . ?
C50A C49A H49D 109.4 . . ?
C49A C50A H50C 109.8 . . ?
C49A C50A H50D 109.8 . . ?
H50C C50A H50D 108.2 . . ?
C51A C50A C49A 109.6(10) . . ?
C51A C50A H50C 109.8 . . ?
C51A C50A H50D 109.8 . . ?
C50A C51A H51C 109.6 . . ?
C50A C51A H51D 109.6 . . ?
C50A C51A C52A 110.4(9) . . ?
H51C C51A H51D 108.1 . . ?
C52A C51A H51C 109.6 . . ?
C52A C51A H51D 109.6 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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 C12 1.769(3) . ?
S1 C17 1.764(3) . ?
S2 C40 1.759(3) . ?
S2 C42 1.756(4) . ?
N1 C16 1.407(4) . ?
N1 C13 1.398(4) . ?
N1 C22 1.465(4) . ?
N2 C9 1.148(4) . ?
N3 C8 1.156(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.393(4) . ?
N5 H5A 0.8613 . ?
N5 H5B 0.8612 . ?
N5 C2 1.356(4) . ?
C15 H15 0.9300 . ?
C15 C10 1.400(4) . ?
C15 C14 1.389(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(4) . ?
C5 C4 1.402(4) . ?
N8 C35 1.144(4) . ?
C32 C31 1.387(4) . ?
C32 C27 1.406(4) . ?
C32 C33 1.503(4) . ?
C6 C1 1.403(4) . ?
C6 C7 1.504(4) . ?
C1 C8 1.429(4) . ?
C1 C2 1.422(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.396(4) . ?
C2 C3 1.413(4) . ?
C13 C12 1.410(4) . ?
C13 C14 1.389(4) . ?
C28 C29 1.411(4) . ?
C28 N37 1.361(4) . ?
C28 C27 1.415(4) . ?
N17 C34 1.157(4) . ?
C10 C4 1.473(4) . ?
C10 C11 1.405(4) . ?
C4 C3 1.414(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C34 C27 1.423(4) . ?
C9 C3 1.440(4) . ?
C36 C30 1.481(4) . ?
C36 C41 1.392(4) . ?
C36 C37 1.391(4) . ?
C30 C29 1.410(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.530(4) . ?
C14 H14 0.9300 . ?
C39 C38 1.408(4) . ?
C39 N33 1.391(4) . ?
C39 C40 1.413(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.386(4) . ?
C35 C29 1.441(4) . ?
N33 C47 1.414(4) . ?
N33 C48B 1.421(9) . ?
N33 C48A 1.543(11) . ?
C17 C18 1.395(4) . ?
C40 C41 1.388(5) . ?
C41 H41 0.9300 . ?
N37 H37A 0.8614 . ?
N37 H37B 0.8608 . ?
C37 H37 0.9300 . ?
C49B H49A 0.9700 . ?
C49B H49B 0.9700 . ?
C49B C50B 1.528(13) . ?
C49B C48B 1.547(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.399(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.515(5) . ?
C24 C25 1.518(5) . ?
C42 C47 1.399(5) . ?
C42 C43 1.395(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(6) . ?
C47 C46 1.407(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.384(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C20 H20 0.9300 . ?
C50B H50A 0.9700 . ?
C50B H50B 0.9700 . ?
C50B C51B 1.473(15) . ?
C48B H48A 0.9700 . ?
C48B H48B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.529(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.384(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C51B H51A 0.9700 . ?
C51B H51B 0.9700 . ?
C51B C52B 1.563(18) . ?
C44 H44 0.9300 . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.500(15) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C49A C50A 1.515(17) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.440(16) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.531(12) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C17 C18 C19 178.6(3) . . . . ?
S2 C40 C41 C36 -164.5(3) . . . . ?
S2 C42 C47 N33 6.3(4) . . . . ?
S2 C42 C47 C46 -171.9(3) . . . . ?
S2 C42 C43 C44 170.0(3) . . . . ?
N1 C16 C17 S1 1.5(4) . . . . ?
N1 C16 C17 C18 179.7(3) . . . . ?
N1 C16 C21 C20 -179.3(3) . . . . ?
N1 C13 C12 S1 -5.0(4) . . . . ?
N1 C13 C12 C11 179.6(3) . . . . ?
N1 C13 C14 C15 178.8(3) . . . . ?
N1 C22 C23 C24 -51.7(4) . . . . ?
C16 N1 C13 C12 -42.3(4) . . . . ?
C16 N1 C13 C14 136.8(3) . . . . ?
C16 N1 C22 C23 142.4(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C21 C20 C19 -1.3(5) . . . . ?
N5 C2 C3 C4 177.2(3) . . . . ?
N5 C2 C3 C9 -5.8(4) . . . . ?
C15 C10 C4 C5 36.4(4) . . . . ?
C15 C10 C4 C3 -143.8(3) . . . . ?
C15 C10 C11 C12 -3.1(4) . . . . ?
C5 C6 C1 C8 176.6(3) . . . . ?
C5 C6 C1 C2 0.1(4) . . . . ?
C5 C4 C3 C2 1.6(4) . . . . ?
C5 C4 C3 C9 -175.2(3) . . . . ?
C32 C31 C30 C36 178.2(3) . . . . ?
C32 C31 C30 C29 -0.4(4) . . . . ?
C6 C5 C4 C10 -178.8(3) . . . . ?
C6 C5 C4 C3 1.4(4) . . . . ?
C6 C1 C2 N5 -178.1(3) . . . . ?
C6 C1 C2 C3 2.8(4) . . . . ?
C1 C2 C3 C4 -3.6(4) . . . . ?
C1 C2 C3 C9 173.3(3) . . . . ?
C8 C1 C2 N5 5.3(4) . . . . ?
C8 C1 C2 C3 -173.9(3) . . . . ?
C31 C32 C27 C28 -1.2(4) . . . . ?
C31 C32 C27 C34 178.4(3) . . . . ?
C31 C30 C29 C28 0.8(4) . . . . ?
C31 C30 C29 C35 -177.2(3) . . . . ?
C13 N1 C16 C17 44.6(4) . . . . ?
C13 N1 C16 C21 -133.8(3) . . . . ?
C13 N1 C22 C23 -59.0(4) . . . . ?
C10 C15 C14 C13 1.1(4) . . . . ?
C10 C4 C3 C2 -178.2(3) . . . . ?
C10 C4 C3 C9 5.0(4) . . . . ?
C10 C11 C12 S1 -173.2(2) . . . . ?
C10 C11 C12 C13 2.2(4) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C4 C5 C6 C7 177.9(3) . . . . ?
C4 C10 C11 C12 174.1(3) . . . . ?
C11 C10 C4 C5 -140.7(3) . . . . ?
C11 C10 C4 C3 39.1(4) . . . . ?
C36 C30 C29 C28 -177.6(3) . . . . ?
C36 C30 C29 C35 4.3(4) . . . . ?
C30 C36 C41 C40 174.3(3) . . . . ?
C30 C36 C37 C38 -179.4(3) . . . . ?
C12 S1 C17 C16 -37.2(3) . . . . ?
C12 S1 C17 C18 144.6(3) . . . . ?
C12 C13 C14 C15 -2.0(4) . . . . ?
C22 N1 C16 C17 -156.4(3) . . . . ?
C22 N1 C16 C21 25.2(4) . . . . ?
C22 N1 C13 C12 158.9(3) . . . . ?
C22 N1 C13 C14 -22.0(4) . . . . ?
C14 C15 C10 C4 -175.8(3) . . . . ?
C14 C15 C10 C11 1.4(4) . . . . ?
C14 C13 C12 S1 175.8(2) . . . . ?
C14 C13 C12 C11 0.4(4) . . . . ?
C39 C38 C37 C36 4.0(5) . . . . ?
C39 N33 C47 C42 27.7(5) . . . . ?
C39 N33 C47 C46 -154.2(3) . . . . ?
C39 N33 C48B C49B 75.6(9) . . . . ?
C39 N33 C48A C49A 82.1(9) . . . . ?
C39 C40 C41 C36 6.3(5) . . . . ?
C38 C39 N33 C47 159.5(3) . . . . ?
C38 C39 N33 C48B 0.3(6) . . . . ?
C38 C39 N33 C48A -2.5(6) . . . . ?
C38 C39 C40 S2 163.7(2) . . . . ?
C38 C39 C40 C41 -6.9(5) . . . . ?
C29 C28 C27 C32 1.7(4) . . . . ?
C29 C28 C27 C34 -177.9(3) . . . . ?
N33 C39 C38 C37 178.6(3) . . . . ?
N33 C39 C40 S2 -13.2(4) . . . . ?
N33 C39 C40 C41 176.3(3) . . . . ?
N33 C47 C46 C45 -176.4(3) . . . . ?
N33 C48A C49A C50A 164.6(9) . . . . ?
C17 S1 C12 C13 39.2(3) . . . . ?
C17 S1 C12 C11 -145.4(3) . . . . ?
C17 C16 C21 C20 2.3(5) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C40 S2 C42 C47 -33.4(3) . . . . ?
C40 S2 C42 C43 153.6(3) . . . . ?
C40 C39 C38 C37 1.9(5) . . . . ?
C40 C39 N33 C47 -23.9(5) . . . . ?
C40 C39 N33 C48B 176.9(5) . . . . ?
C40 C39 N33 C48A 174.1(5) . . . . ?
C41 C36 C30 C31 -127.4(3) . . . . ?
C41 C36 C30 C29 51.0(4) . . . . ?
C41 C36 C37 C38 -4.8(4) . . . . ?
N37 C28 C29 C30 -179.7(3) . . . . ?
N37 C28 C29 C35 -1.6(4) . . . . ?
N37 C28 C27 C32 179.9(3) . . . . ?
N37 C28 C27 C34 0.3(4) . . . . ?
C27 C32 C31 C30 0.6(4) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C27 C28 C29 C35 176.6(3) . . . . ?
C37 C36 C30 C31 47.0(4) . . . . ?
C37 C36 C30 C29 -134.6(3) . . . . ?
C37 C36 C41 C40 -0.3(5) . . . . ?
C49B C50B C51B C52B 173.8(9) . . . . ?
C21 C16 C17 S1 179.9(2) . . . . ?
C21 C16 C17 C18 -1.9(5) . . . . ?
C7 C6 C1 C8 -3.5(4) . . . . ?
C7 C6 C1 C2 180.0(3) . . . . ?
C42 S2 C40 C39 36.7(3) . . . . ?
C42 S2 C40 C41 -152.3(3) . . . . ?
C42 C47 C46 C45 1.8(5) . . . . ?
C42 C43 C44 C45 2.1(5) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C47 N33 C48B C49B -85.3(8) . . . . ?
C47 N33 C48A C49A -79.9(9) . . . . ?
C47 C42 C43 C44 -3.0(5) . . . . ?
C47 C46 C45 C44 -2.6(5) . . . . ?
C43 C42 C47 N33 179.2(3) . . . . ?
C43 C42 C47 C46 1.0(5) . . . . ?
C46 C45 C44 C43 0.6(6) . . . . ?
C33 C32 C31 C30 -179.0(3) . . . . ?
C33 C32 C27 C28 178.3(3) . . . . ?
C33 C32 C27 C34 -2.1(4) . . . . ?
C50B C49B C48B N33 175.9(8) . . . . ?
C48B N33 C47 C42 -171.2(4) . . . . ?
C48B N33 C47 C46 6.9(5) . . . . ?
C48B C49B C50B C51B 59.9(12) . . . . ?
C23 C24 C25 C26 -175.8(3) . . . . ?
C25 C24 C23 C22 -177.6(3) . . . . ?
C48A N33 C47 C42 -171.8(5) . . . . ?
C48A N33 C47 C46 6.4(6) . . . . ?
C48A C49A C50A C51A 64.0(13) . . . . ?
C49A C50A C51A C52A 172.0(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5140 8934 16909 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4860 0 16909 nmt -0.9994 0.0004 -0.0008 -0.0005 -0.9999 0.0009 0.5579 0.1860
1.0007
