#------------------------------------------------------------------------------
#$Date: 2022-04-20 01:23:03 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566820.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_1566820
loop_
_publ_author_name
'Zhou, Jun'
'Mao, Lijun'
'Wu, Meng-Xiang'
'Peng, Zhiyong'
'Yang, Yiming'
'Zhou, Manfei'
'Zhao, Xiao-Li'
'Shi, Xueliang'
'Yang, Hai-Bo'
_publ_section_title
;
 Extended phenothiazines: synthesis, photophysical and redox properties,
 and efficient photocatalytic oxidative coupling of amines
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01086K
_journal_year                    2022
_chemical_formula_moiety         'C48 H45 N S'
_chemical_formula_sum            'C48 H45 N S'
_chemical_formula_weight         667.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.172(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8923(2)
_cell_length_b                   13.29240(10)
_cell_length_c                   17.9856(3)
_cell_measurement_reflns_used    16974
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      74.1050
_cell_measurement_theta_min      4.2830
_cell_volume                     3712.68(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  -6.00   1.00    1.00    --    0.00 -38.00  60.00   62
  2  ω    -89.00  15.00   1.00    1.00    --    0.00 -57.00 -60.00  104
  3  ω     38.00  77.00   1.00    1.00    --    0.00  38.00-180.00   39
  4  ω     39.00  89.00   1.00    1.00    --    0.00  38.00  60.00   50
  5  ω    -89.00  18.00   1.00    1.00    --    0.00 -38.00-180.00  107
  6  ω     89.00 120.00   1.00    2.00    --   95.80 -61.00-180.00   31
  7  ω      9.00  60.00   1.00    2.00    --   95.80 -61.00-180.00   51
  8  ω     53.00 114.00   1.00    2.00    --   95.80 -45.00  30.00   61
  9  ω     83.00 128.00   1.00    2.00    --   95.80 -82.00 -90.00   45
 10  ω     72.00 115.00   1.00    2.00    --   95.80 -30.00-120.00   43
 11  ω     14.00  54.00   1.00    2.00    --   95.80 -82.00 150.00   40
 12  ω     58.00 128.00   1.00    2.00    --   95.80 -82.00 150.00   70
 13  ω     52.00 102.00   1.00    2.00    --   95.80 -82.00  60.00   50
 14  ω     68.00 172.00   1.00    2.00    --   95.80  15.00  90.00  104
 15  ω     31.00  57.00   1.00    2.00    --   95.80 -30.00-120.00   26
 16  ω      6.00 120.00   1.00    2.00    --   95.80 -61.00 150.00  114
 17  ω     95.00 126.00   1.00    2.00    --   95.80 -82.00  30.00   31
 18  ω     76.00 185.00   1.00    2.00    --   95.80  30.00   0.00  109
 19  ω     23.00 122.00   1.00    2.00    --   95.80 -15.00-180.00   99
 20  ω     88.00 122.00   1.00    2.00    --   95.80 -82.00-150.00   34
 21  ω     46.00 121.00   1.00    2.00    --   95.80 -82.00   0.00   75
 22  ω     25.00  51.00   1.00    2.00    --   95.80 -45.00  30.00   26
 23  ω    115.00 140.00   1.00    2.00    --   95.80  30.00-150.00   25
 24  ω     92.00 117.00   1.00    2.00    --   95.80 -82.00 -60.00   25
 25  ω     26.00  73.00   1.00    2.00    --   95.80 -82.00  90.00   47
 26  ω     93.00 118.00   1.00    2.00    --   95.80 -82.00  90.00   25
 27  ω     60.00 117.00   1.00    2.00    --   95.80 -61.00-120.00   57
;
_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      -0.0243152000
_diffrn_orient_matrix_UB_12      0.0506447000
_diffrn_orient_matrix_UB_13      -0.0831374000
_diffrn_orient_matrix_UB_21      -0.0125868000
_diffrn_orient_matrix_UB_22      -0.1042588000
_diffrn_orient_matrix_UB_23      -0.0404180000
_diffrn_orient_matrix_UB_31      -0.0953519000
_diffrn_orient_matrix_UB_32      0.0007800000
_diffrn_orient_matrix_UB_33      -0.0116363000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40600
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.042
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0573P)²+1.2341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5804
_reflns_number_total             6597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01086k2.cif
_cod_data_source_block           exp_2184
_cod_database_code               1566820
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C40(H40), C13(H13), C41(H41), C44(H44), C43(H43), C19(H19),
 C16(H16), C6(H6), C17(H17), C23(H23), C25(H25), C18(H18), C3(H3), C31(H31),
 C33(H33), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C46(H46A,H46B,
 H46C), C37(H37A,H37B,H37C), C48(H48A,H48B,H48C), C28(H28A,H28B,H28C), C47(H47A,
 H47B,H47C), C38(H38A,H38B,H38C)
;
_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 1.674
_oxdiff_exptl_absorpt_empirical_full_min 0.545
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37905(3) 0.04351(3) 0.40792(3) 0.04149(13) Uani 1 1 d . . . . .
N1 N 0.39862(8) 0.26848(9) 0.37033(8) 0.0305(3) Uani 1 1 d . . . . .
C11 C 0.35007(9) 0.24991(10) 0.41734(9) 0.0270(3) Uani 1 1 d . . . . .
C9 C 0.25627(9) 0.30965(11) 0.48384(9) 0.0294(3) Uani 1 1 d . . . . .
C12 C 0.33792(9) 0.14864(10) 0.43957(9) 0.0292(3) Uani 1 1 d . . . . .
C10 C 0.31169(9) 0.32637(10) 0.44194(9) 0.0284(3) Uani 1 1 d . . . . .
H10 H 0.322129 0.392259 0.430913 0.034 Uiso 1 1 calc R . . . .
C39 C 0.40865(9) 0.37301(10) 0.35408(9) 0.0295(3) Uani 1 1 d . . . . .
C14 C 0.24373(9) 0.20801(11) 0.50406(9) 0.0306(3) Uani 1 1 d . . . . .
C40 C 0.47918(9) 0.42723(11) 0.40543(9) 0.0299(3) Uani 1 1 d . . . . .
H40 H 0.522207 0.395140 0.448375 0.036 Uiso 1 1 calc R . . . .
C15 C 0.45657(9) 0.19919(11) 0.35969(9) 0.0296(3) Uani 1 1 d . . . . .
C42 C 0.42145(9) 0.57967(11) 0.32955(9) 0.0322(3) Uani 1 1 d . . . . .
C20 C 0.45877(9) 0.09766(11) 0.38136(9) 0.0314(3) Uani 1 1 d . . . . .
C1 C 0.18806(10) 0.18634(12) 0.54288(9) 0.0332(3) Uani 1 1 d . . . . .
C13 C 0.28864(9) 0.13033(11) 0.48229(9) 0.0310(3) Uani 1 1 d . . . . .
H13 H 0.284051 0.064612 0.497894 0.037 Uiso 1 1 calc R . . . .
C41 C 0.48544(9) 0.52875(11) 0.39274(9) 0.0306(3) Uani 1 1 d . . . . .
H41 H 0.533398 0.564120 0.427061 0.037 Uiso 1 1 calc R . . . .
C30 C 0.27610(10) 0.56090(12) 0.54690(10) 0.0360(3) Uani 1 1 d . . . . .
C35 C 0.22528(9) 0.49636(11) 0.48489(9) 0.0328(3) Uani 1 1 d . . . . .
C44 C 0.34642(10) 0.42061(12) 0.28949(9) 0.0353(3) Uani 1 1 d . . . . .
H44 H 0.300138 0.384102 0.253704 0.042 Uiso 1 1 calc R . . . .
C21 C 0.17387(10) 0.07975(12) 0.56218(10) 0.0346(3) Uani 1 1 d . . . . .
C2 C 0.14394(10) 0.26564(12) 0.56160(10) 0.0352(3) Uani 1 1 d . . . . .
C43 C 0.35262(10) 0.52305(12) 0.27764(10) 0.0372(4) Uani 1 1 d . . . . .
H43 H 0.309851 0.554480 0.234080 0.045 Uiso 1 1 calc R . . . .
C7 C 0.15645(10) 0.36743(12) 0.54200(9) 0.0345(3) Uani 1 1 d . . . . .
C8 C 0.21333(9) 0.38895(11) 0.50377(9) 0.0318(3) Uani 1 1 d . . . . .
C26 C 0.21515(10) 0.04300(13) 0.64117(10) 0.0388(4) Uani 1 1 d . . . . .
C22 C 0.11849(10) 0.01697(12) 0.50140(10) 0.0371(4) Uani 1 1 d . . . . .
C19 C 0.52073(10) 0.03329(12) 0.37547(10) 0.0391(4) Uani 1 1 d . . . . .
H19 H 0.523207 -0.032898 0.393001 0.047 Uiso 1 1 calc R . . . .
C45 C 0.42765(11) 0.69331(12) 0.32114(10) 0.0395(4) Uani 1 1 d . . . . .
C16 C 0.51346(10) 0.22965(12) 0.32482(10) 0.0381(4) Uani 1 1 d . . . . .
H16 H 0.511045 0.295401 0.306375 0.046 Uiso 1 1 calc R . . . .
C34 C 0.18233(11) 0.53573(13) 0.40672(10) 0.0413(4) Uani 1 1 d . . . . .
C6 C 0.10912(11) 0.44499(13) 0.56135(11) 0.0425(4) Uani 1 1 d . . . . .
H6 H 0.116920 0.511526 0.549726 0.051 Uiso 1 1 calc R . . . .
C17 C 0.57318(11) 0.16391(13) 0.31726(11) 0.0454(4) Uani 1 1 d . . . . .
H17 H 0.610288 0.185918 0.293798 0.054 Uiso 1 1 calc R . . . .
C36 C 0.32127(11) 0.52428(14) 0.63259(10) 0.0449(4) Uani 1 1 d . . . . .
H36A H 0.280385 0.518194 0.657266 0.067 Uiso 1 1 calc GR . . . .
H36B H 0.365278 0.571442 0.662644 0.067 Uiso 1 1 calc GR . . . .
H36C H 0.346925 0.459870 0.632477 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.10533(11) -0.08110(13) 0.52130(11) 0.0437(4) Uani 1 1 d . . . . .
H23 H 0.068390 -0.122689 0.480973 0.052 Uiso 1 1 calc R . . . .
C25 C 0.20000(11) -0.05561(14) 0.65802(11) 0.0458(4) Uani 1 1 d . . . . .
H25 H 0.227422 -0.079823 0.710495 0.055 Uiso 1 1 calc R . . . .
C18 C 0.57840(11) 0.06580(13) 0.34418(11) 0.0455(4) Uani 1 1 d . . . . .
H18 H 0.620282 0.022519 0.341140 0.055 Uiso 1 1 calc R . . . .
C3 C 0.08439(11) 0.24725(14) 0.59886(11) 0.0427(4) Uani 1 1 d . . . . .
H3 H 0.075928 0.181717 0.612314 0.051 Uiso 1 1 calc R . . . .
C24 C 0.14512(11) -0.11879(13) 0.59870(12) 0.0456(4) Uani 1 1 d . . . . .
C31 C 0.28273(12) 0.66208(13) 0.52979(12) 0.0468(4) Uani 1 1 d . . . . .
H31 H 0.316945 0.704112 0.571349 0.056 Uiso 1 1 calc R . . . .
C33 C 0.19128(13) 0.63822(14) 0.39304(12) 0.0508(5) Uani 1 1 d . . . . .
H33 H 0.162839 0.663638 0.341083 0.061 Uiso 1 1 calc R . . . .
C29 C 0.07365(12) 0.05234(13) 0.41543(11) 0.0462(4) Uani 1 1 d . . . . .
H29A H 0.056159 0.121114 0.415093 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.023883 0.011237 0.388120 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.112301 0.047246 0.388226 0.069 Uiso 1 1 calc GR . . . .
C4 C 0.03997(11) 0.32362(15) 0.61497(11) 0.0492(4) Uani 1 1 d . . . . .
H4 H 0.000880 0.309784 0.638339 0.059 Uiso 1 1 calc R . . . .
C32 C 0.24035(13) 0.70243(13) 0.45331(13) 0.0514(5) Uani 1 1 d . . . . .
C27 C 0.27435(12) 0.10945(15) 0.70756(11) 0.0507(4) Uani 1 1 d . . . . .
H27A H 0.312746 0.144250 0.688753 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.307167 0.068969 0.753614 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.240898 0.157502 0.722638 0.076 Uiso 1 1 calc GR . . . .
C5 C 0.05293(11) 0.42368(15) 0.59638(12) 0.0494(4) Uani 1 1 d . . . . .
H5 H 0.022800 0.475568 0.608175 0.059 Uiso 1 1 calc R . . . .
C46 C 0.44211(14) 0.74286(13) 0.40285(13) 0.0535(5) Uani 1 1 d . . . . .
H46A H 0.399446 0.719081 0.421479 0.080 Uiso 1 1 calc GR . . . .
H46B H 0.437466 0.814583 0.396313 0.080 Uiso 1 1 calc GR . . . .
H46C H 0.498432 0.725815 0.441699 0.080 Uiso 1 1 calc GR . . . .
C37 C 0.12665(13) 0.47123(16) 0.33796(11) 0.0575(5) Uani 1 1 d . . . . .
H37A H 0.160142 0.445225 0.309803 0.086 Uiso 1 1 calc GR . . . .
H37B H 0.079867 0.510649 0.301472 0.086 Uiso 1 1 calc GR . . . .
H37C H 0.104165 0.416385 0.358448 0.086 Uiso 1 1 calc GR . . . .
C48 C 0.50250(14) 0.71931(14) 0.29778(14) 0.0585(5) Uani 1 1 d . . . . .
H48A H 0.555252 0.695561 0.338876 0.088 Uiso 1 1 calc GR . . . .
H48B H 0.505455 0.790945 0.292559 0.088 Uiso 1 1 calc GR . . . .
H48C H 0.494052 0.687849 0.247175 0.088 Uiso 1 1 calc GR . . . .
C28 C 0.12873(15) -0.22597(15) 0.61733(15) 0.0649(6) Uani 1 1 d . . . . .
H28A H 0.075584 -0.249352 0.576599 0.097 Uiso 1 1 calc GR . . . .
H28B H 0.125104 -0.228326 0.669249 0.097 Uiso 1 1 calc GR . . . .
H28C H 0.175094 -0.268188 0.617965 0.097 Uiso 1 1 calc GR . . . .
C47 C 0.34423(14) 0.73637(15) 0.25879(15) 0.0678(6) Uani 1 1 d . . . . .
H47A H 0.335758 0.711628 0.206053 0.102 Uiso 1 1 calc GR . . . .
H47B H 0.347710 0.808465 0.259140 0.102 Uiso 1 1 calc GR . . . .
H47C H 0.296740 0.716111 0.271953 0.102 Uiso 1 1 calc GR . . . .
C38 C 0.24705(19) 0.81324(15) 0.43743(18) 0.0785(8) Uani 1 1 d . . . . .
H38A H 0.191056 0.838845 0.404360 0.118 Uiso 1 1 calc GR . . . .
H38B H 0.285124 0.822240 0.409975 0.118 Uiso 1 1 calc GR . . . .
H38C H 0.269237 0.848955 0.487886 0.118 Uiso 1 1 calc GR . . . .
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_
_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
C20 S1 C12 101.92(7) . . ?
C11 N1 C39 115.57(11) . . ?
C15 N1 C11 124.37(12) . . ?
C15 N1 C39 117.26(11) . . ?
N1 C11 C12 120.59(12) . . ?
C10 C11 N1 121.60(12) . . ?
C10 C11 C12 117.80(13) . . ?
C10 C9 C14 118.13(13) . . ?
C8 C9 C10 121.91(13) . . ?
C8 C9 C14 119.94(13) . . ?
C11 C12 S1 122.45(11) . . ?
C13 C12 S1 116.76(11) . . ?
C13 C12 C11 120.66(13) . . ?
C11 C10 C9 123.07(13) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C40 C39 N1 120.23(13) . . ?
C44 C39 N1 120.13(13) . . ?
C44 C39 C40 119.58(13) . . ?
C1 C14 C9 120.88(13) . . ?
C1 C14 C13 121.42(13) . . ?
C13 C14 C9 117.69(13) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.96(14) . . ?
C41 C40 H40 120.0 . . ?
C20 C15 N1 122.34(13) . . ?
C16 C15 N1 120.52(13) . . ?
C16 C15 C20 117.13(13) . . ?
C41 C42 C45 119.93(14) . . ?
C43 C42 C41 117.30(13) . . ?
C43 C42 C45 122.75(14) . . ?
C15 C20 S1 122.19(11) . . ?
C19 C20 S1 116.83(12) . . ?
C19 C20 C15 120.72(14) . . ?
C14 C1 C21 120.53(13) . . ?
C14 C1 C2 119.15(14) . . ?
C2 C1 C21 120.30(13) . . ?
C12 C13 C14 122.46(13) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C40 C41 C42 121.56(14) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C35 C30 C36 121.44(14) . . ?
C31 C30 C35 119.49(16) . . ?
C31 C30 C36 119.03(15) . . ?
C30 C35 C8 119.84(14) . . ?
C30 C35 C34 118.80(15) . . ?
C34 C35 C8 121.25(14) . . ?
C39 C44 H44 119.9 . . ?
C39 C44 C43 120.11(14) . . ?
C43 C44 H44 119.9 . . ?
C26 C21 C1 120.18(14) . . ?
C26 C21 C22 119.78(15) . . ?
C22 C21 C1 120.03(14) . . ?
C1 C2 C7 120.33(13) . . ?
C1 C2 C3 121.34(15) . . ?
C3 C2 C7 118.32(14) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.41(14) . . ?
C44 C43 H43 119.3 . . ?
C8 C7 C2 120.29(13) . . ?
C8 C7 C6 121.67(15) . . ?
C6 C7 C2 118.03(14) . . ?
C9 C8 C35 121.87(13) . . ?
C9 C8 C7 119.40(14) . . ?
C7 C8 C35 118.73(13) . . ?
C21 C26 C27 120.65(15) . . ?
C25 C26 C21 119.23(16) . . ?
C25 C26 C27 120.11(16) . . ?
C21 C22 C29 121.83(14) . . ?
C23 C22 C21 118.83(15) . . ?
C23 C22 C29 119.34(15) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.03(15) . . ?
C18 C19 H19 119.5 . . ?
C42 C45 C46 108.68(13) . . ?
C42 C45 C47 111.39(14) . . ?
C48 C45 C42 110.45(14) . . ?
C48 C45 C46 109.24(16) . . ?
C48 C45 C47 109.85(16) . . ?
C47 C45 C46 107.15(16) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.22(15) . . ?
C17 C16 H16 119.4 . . ?
C35 C34 C37 121.55(16) . . ?
C33 C34 C35 119.23(16) . . ?
C33 C34 C37 119.22(17) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.46(17) . . ?
C5 C6 H6 119.3 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.74(15) . . ?
C18 C17 H17 119.6 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.38(17) . . ?
C24 C23 H23 118.8 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.82(16) . . ?
C24 C25 H25 119.1 . . ?
C19 C18 C17 118.88(15) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.36(17) . . ?
C4 C3 H3 119.3 . . ?
C23 C24 C25 117.95(16) . . ?
C23 C24 C28 120.41(18) . . ?
C25 C24 C28 121.64(18) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.55(17) . . ?
C32 C31 H31 118.7 . . ?
C34 C33 H33 118.7 . . ?
C32 C33 C34 122.59(17) . . ?
C32 C33 H33 118.7 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.25(16) . . ?
C5 C4 H4 119.9 . . ?
C31 C32 C38 121.1(2) . . ?
C33 C32 C31 117.34(16) . . ?
C33 C32 C38 121.5(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C5 C4 120.57(16) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 1.7524(14) . ?
S1 C20 1.7511(15) . ?
N1 C11 1.4122(18) . ?
N1 C39 1.4434(18) . ?
N1 C15 1.4109(18) . ?
C11 C12 1.4417(19) . ?
C11 C10 1.3692(19) . ?
C9 C10 1.431(2) . ?
C9 C14 1.436(2) . ?
C9 C8 1.404(2) . ?
C12 C13 1.359(2) . ?
C10 H10 0.9300 . ?
C39 C40 1.388(2) . ?
C39 C44 1.376(2) . ?
C14 C1 1.404(2) . ?
C14 C13 1.424(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(2) . ?
C15 C20 1.401(2) . ?
C15 C16 1.398(2) . ?
C42 C41 1.397(2) . ?
C42 C43 1.391(2) . ?
C42 C45 1.526(2) . ?
C20 C19 1.388(2) . ?
C1 C21 1.500(2) . ?
C1 C2 1.406(2) . ?
C13 H13 0.9300 . ?
C41 H41 0.9300 . ?
C30 C35 1.401(2) . ?
C30 C36 1.506(2) . ?
C30 C31 1.394(2) . ?
C35 C8 1.499(2) . ?
C35 C34 1.405(2) . ?
C44 H44 0.9300 . ?
C44 C43 1.389(2) . ?
C21 C26 1.401(2) . ?
C21 C22 1.401(2) . ?
C2 C7 1.435(2) . ?
C2 C3 1.432(2) . ?
C43 H43 0.9300 . ?
C7 C8 1.413(2) . ?
C7 C6 1.429(2) . ?
C26 C25 1.392(2) . ?
C26 C27 1.505(2) . ?
C22 C23 1.393(2) . ?
C22 C29 1.505(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.373(2) . ?
C45 C46 1.540(3) . ?
C45 C48 1.521(2) . ?
C45 C47 1.525(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(2) . ?
C34 C33 1.403(2) . ?
C34 C37 1.495(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.360(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.380(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.387(3) . ?
C18 H18 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.360(2) . ?
C24 C28 1.514(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.372(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.409(3) . ?
C32 C38 1.513(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C5 H5 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
