#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/44/1554459.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_1554459
loop_
_publ_author_name
'Wu, Minming'
'Zhou, Jiadong'
'Luo, Yinqi'
'Zheng, Nan'
'Wang, Cong'
'Liu, Linlin'
'Xie, Zengqi'
'Ma, Yuguang'
_publ_section_title
;
 Construction of J-type aggregates as multi-functional interlayers for
 nonfullerene polymer solar cells
;
_journal_issue                   22
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3324
_journal_paper_doi               10.1039/C8QO00934A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C40 H40 N O2 S'
_chemical_formula_sum            'C40 H40 N O2 S'
_chemical_formula_weight         598.79
_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             2018-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.889(12)
_cell_angle_beta                 95.068(9)
_cell_angle_gamma                108.260(11)
_cell_formula_units_Z            2
_cell_length_a                   8.8009(8)
_cell_length_b                   12.3786(18)
_cell_length_c                   16.3465(19)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.0820
_cell_measurement_theta_min      3.8650
_cell_volume                     1624.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  72.00   0.50    5.00    --    0.00  19.00  30.00  170
  2  ω    -58.00 -26.00   0.50    5.00    --    0.00 -38.00 120.00   64
  3  ω    -12.00  81.00   0.50    5.00    --    0.00  72.00  90.00  186
  4  ω    -53.00  13.00   0.50    5.00    --    0.00 -57.00-120.00  132
  5  ω      5.00  34.00   0.50   20.00    --    5.00  72.00  30.00   58
  6  ω    -88.00  -9.00   0.50   20.00    --  -98.80  19.00-150.00  158
  7  ω    -55.00 -10.00   0.50   20.00    --  -98.80  57.00 -30.00   90
  8  ω    -92.00 -61.00   0.50   20.00    --  -98.80  72.00 150.00   62
  9  ω   -187.00 -85.00   0.50   20.00    --  -98.80 -19.00-120.00  204
 10  ω   -113.00 -45.00   0.50   20.00    --  -98.80  72.00-120.00  136
 11  ω   -139.00 -99.00   0.50   20.00    --  -98.80 -19.00-180.00   80
 12  ω   -104.00 -22.00   0.50   20.00    --  -98.80  72.00  90.00  164
 13  ω   -102.00 -46.00   0.50   20.00    --  -98.80  72.00 -30.00  112
 14  ω   -109.00 -46.00   0.50   20.00    --  -98.80  72.00-150.00  126
 15  ω   -113.00 -59.00   0.50   20.00    --  -98.80  57.00 -30.00  108
 16  ω    -84.00 -55.00   0.50   20.00    --  -98.80  72.00-180.00   58
 17  ω   -185.00 -90.00   0.50   20.00    --  -98.80 -19.00 -60.00  190
 18  ω   -106.00 -37.00   0.50   20.00    --  -98.80  72.00  30.00  138
 19  ω   -113.00 -32.00   0.50   20.00    --  -98.80  57.00  90.00  162
 20  ω   -111.00 -81.00   0.50   20.00    --  -98.80  72.00 -60.00   60
 21  ω    -47.00 -22.00   0.50   20.00    --  -98.80  72.00 150.00   50
 22  ω   -183.00-158.00   0.50   20.00    --  -98.80 -19.00-180.00   50
 23  ω   -128.00 -93.00   0.50   20.00    --  -98.80 -19.00-150.00   70
 24  ω    -95.00 -60.00   0.50   20.00    --  -98.80  72.00 120.00   70
 25  ω   -186.00-153.00   0.50   20.00    --  -98.80 -19.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0549946000
_diffrn_orient_matrix_UB_12      -0.0300014000
_diffrn_orient_matrix_UB_13      0.0815891000
_diffrn_orient_matrix_UB_21      -0.0256824000
_diffrn_orient_matrix_UB_22      -0.1308916000
_diffrn_orient_matrix_UB_23      -0.0397311000
_diffrn_orient_matrix_UB_31      0.1769634000
_diffrn_orient_matrix_UB_32      0.0209591000
_diffrn_orient_matrix_UB_33      0.0373227000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13263
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.037
_diffrn_reflns_theta_max         67.037
_diffrn_reflns_theta_min         2.815
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.1048
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2799
_refine_ls_wR_factor_ref         0.3361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2934
_reflns_number_total             5646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qo00934a2.cif
_cod_data_source_block           IDT_BI_H
_cod_database_code               1554459
_shelx_shelxl_version_number     2014/7
_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 97.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C00W
 1.54 with sigma of 0.01
 C00Z-C2
 1.54 with sigma of 0.01
 C00J-C00Z
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C017) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00J(H00C,H00F), C00N(H00G,H00J), C00T(H00K,H00M), C00W(H00N,
 H00R), C00X(H00S,H00T), C00Y(H00U,H00W), C00Z(H00X,H00Y), C016(H01D,H01E),
 C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C006(H006), C007(H007), C00D(H00D), C00E(H00E), C00H(H00H),
 C00I(H00I), C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00V(H00V),
 C010(H010), C013(H013)
4.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C017(H01F,H01G,H01H)
;
_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.637
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
S001 S -0.20361(16) 0.64853(15) 0.32525(12) 0.0462(5) Uani 1 1 d . .
O002 O -0.2791(5) 1.0048(4) 0.0018(3) 0.0516(13) Uani 1 1 d . .
O003 O -0.6134(5) 0.8171(5) 0.1646(3) 0.0610(15) Uani 1 1 d . .
N004 N -0.4753(6) 0.9217(5) 0.0770(4) 0.0511(15) Uani 1 1 d . .
H004 H -0.5487 0.9484 0.0609 0.061 Uiso 1 1 calc R .
C005 C 0.3514(6) 0.7067(5) 0.4296(4) 0.0374(15) Uani 1 1 d . .
C006 C 0.4655(7) 0.7587(6) 0.3818(5) 0.0432(15) Uani 1 1 d . .
H006 H 0.4535 0.7244 0.3238 0.052 Uiso 1 1 calc R .
C007 C -0.0338(7) 0.8140(6) 0.1443(4) 0.0430(16) Uani 1 1 d . .
H007 H 0.0690 0.8081 0.1440 0.052 Uiso 1 1 calc R .
C008 C 0.2065(6) 0.5944(5) 0.3845(4) 0.0369(14) Uani 1 1 d . .
C009 C 0.1109(6) 0.5424(5) 0.4481(4) 0.0391(15) Uani 1 1 d . .
C00A C 0.6173(6) 0.9153(6) 0.5068(5) 0.0434(16) Uani 1 1 d . .
C00B C 0.2611(7) 0.5007(5) 0.3299(4) 0.0388(14) Uani 1 1 d . .
C00C C 0.7641(7) 1.0228(6) 0.5501(5) 0.0516(18) Uani 1 1 d . .
H00A H 0.7327 1.0749 0.5936 0.062 Uiso 1 1 calc R .
H00B H 0.8035 1.0650 0.5086 0.062 Uiso 1 1 calc R .
C00D C 0.0721(7) 0.6869(5) 0.2710(4) 0.0416(15) Uani 1 1 d . .
H00D H 0.1563 0.7112 0.2413 0.050 Uiso 1 1 calc R .
C00E C 0.3703(6) 0.7638(6) 0.5144(4) 0.0421(16) Uani 1 1 d . .
H00E H 0.2949 0.7326 0.5468 0.050 Uiso 1 1 calc R .
C00F C -0.3394(7) 0.8268(6) 0.1435(4) 0.0426(15) Uani 1 1 d . .
C00G C -0.2367(7) 0.8831(6) 0.0939(4) 0.0420(15) Uani 1 1 d . .
C00H C 0.1769(8) 0.4321(6) 0.2511(5) 0.0488(17) Uani 1 1 d . .
H00H H 0.0877 0.4466 0.2273 0.059 Uiso 1 1 calc R .
C00I C 0.5945(7) 0.8601(6) 0.4207(5) 0.0454(17) Uani 1 1 d . .
H00I H 0.6689 0.8927 0.3883 0.055 Uiso 1 1 calc R .
C00J C 0.4086(9) 0.2210(7) 0.1915(5) 0.062(2) Uani 1 1 d D .
H00C H 0.4586 0.1903 0.2319 0.075 Uiso 1 1 calc R .
H00F H 0.3138 0.1571 0.1574 0.075 Uiso 1 1 calc R .
C00K C -0.1331(6) 0.7588(5) 0.1974(4) 0.0392(14) Uani 1 1 d . .
C00L C -0.0821(7) 0.8754(6) 0.0936(4) 0.0430(15) Uani 1 1 d . .
H00L H -0.0136 0.9112 0.0599 0.052 Uiso 1 1 calc R .
C00M C 0.0798(6) 0.6304(5) 0.3368(4) 0.0398(15) Uani 1 1 d . .
C00N C 0.9017(7) 0.9899(6) 0.5912(5) 0.0475(17) Uani 1 1 d . .
H00G H 0.9270 0.9332 0.5482 0.057 Uiso 1 1 calc R .
H00J H 0.9980 1.0600 0.6107 0.057 Uiso 1 1 calc R .
C00O C 0.3959(6) 0.4784(6) 0.3638(4) 0.0432(16) Uani 1 1 d . .
H00O H 0.4565 0.5250 0.4166 0.052 Uiso 1 1 calc R .
C00P C 0.4402(8) 0.3861(6) 0.3188(5) 0.0478(17) Uani 1 1 d . .
H00P H 0.5291 0.3714 0.3427 0.057 Uiso 1 1 calc R .
C00Q C -0.1566(6) 0.5098(5) 0.4914(4) 0.0410(15) Uani 1 1 d . .
H00Q H -0.2587 0.5173 0.4857 0.049 Uiso 1 1 calc R .
C00S C -0.3233(7) 0.9467(6) 0.0505(4) 0.0439(16) Uani 1 1 d . .
C00T C 0.8613(8) 0.9378(7) 0.6662(5) 0.060(2) Uani 1 1 d . .
H00K H 0.8300 0.9925 0.7078 0.071 Uiso 1 1 calc R .
H00M H 0.7689 0.8652 0.6462 0.071 Uiso 1 1 calc R .
C00U C -0.4943(7) 0.8498(6) 0.1317(4) 0.0461(17) Uani 1 1 d . .
C00V C 0.4989(7) 0.8665(6) 0.5520(5) 0.0440(16) Uani 1 1 d . .
H00V H 0.5067 0.9041 0.6090 0.053 Uiso 1 1 calc R .
C00W C 0.7306(13) 0.4040(9) 0.0746(6) 0.087(3) Uani 1 1 d D .
H00N H 0.8416 0.4505 0.1020 0.105 Uiso 1 1 calc R .
H00R H 0.7323 0.3290 0.0417 0.105 Uiso 1 1 calc R .
C00X C 1.0004(8) 0.9124(6) 0.7092(5) 0.0563(19) Uani 1 1 d . .
H00S H 0.9766 0.8990 0.7636 0.068 Uiso 1 1 calc R .
H00T H 1.0976 0.9814 0.7203 0.068 Uiso 1 1 calc R .
C00Y C 1.0345(8) 0.8063(7) 0.6577(5) 0.0540(18) Uani 1 1 d . .
H00U H 0.9367 0.7373 0.6448 0.065 Uiso 1 1 calc R .
H00W H 1.0633 0.8206 0.6042 0.065 Uiso 1 1 calc R .
C00Z C 0.5258(13) 0.2602(8) 0.1346(7) 0.098(3) Uani 1 1 d D .
H00X H 0.5944 0.2122 0.1330 0.117 Uiso 1 1 calc R .
H00Y H 0.4616 0.2358 0.0780 0.117 Uiso 1 1 calc R .
C010 C -0.2914(7) 0.7643(6) 0.1946(4) 0.0441(16) Uani 1 1 d . .
H010 H -0.3620 0.7265 0.2267 0.053 Uiso 1 1 calc R .
C011 C -0.0474(6) 0.5507(5) 0.4395(4) 0.0392(15) Uani 1 1 d . .
C012 C 0.3551(8) 0.3163(6) 0.2396(5) 0.0524(18) Uani 1 1 d . .
C013 C 0.2225(8) 0.3411(7) 0.2062(5) 0.0537(18) Uani 1 1 d . .
H013 H 0.1633 0.2960 0.1528 0.064 Uiso 1 1 calc R .
C014 C 1.1701(9) 0.7816(8) 0.7047(5) 0.067(2) Uani 1 1 d . .
H01A H 1.1733 0.7060 0.6757 0.100 Uiso 1 1 calc GR .
H01B H 1.1516 0.7815 0.7617 0.100 Uiso 1 1 calc GR .
H01C H 1.2718 0.8417 0.7066 0.100 Uiso 1 1 calc GR .
C015 C -0.0598(6) 0.6043(5) 0.3711(4) 0.0415(15) Uani 1 1 d . .
C016 C 0.6849(15) 0.4623(13) 0.0154(8) 0.122(4) Uani 1 1 d . .
H01D H 0.5782 0.4123 -0.0164 0.146 Uiso 1 1 calc R .
H01E H 0.6735 0.5343 0.0480 0.146 Uiso 1 1 calc R .
C017 C 0.783(2) 0.4917(15) -0.0424(10) 0.187(7) Uani 1 1 d . U
H01F H 0.8781 0.4709 -0.0324 0.281 Uiso 1 1 calc GR .
H01G H 0.8150 0.5751 -0.0363 0.281 Uiso 1 1 calc GR .
H01H H 0.7253 0.4499 -0.0990 0.281 Uiso 1 1 calc GR .
C1 C -0.0766(6) 0.7014(6) 0.2566(4) 0.0394(15) Uani 1 1 d . .
C2 C 0.635(2) 0.3793(11) 0.1441(10) 0.185(7) Uani 1 1 d D U
H2A H 0.7112 0.4021 0.1966 0.222 Uiso 1 1 calc R .
H2B H 0.5707 0.4309 0.1514 0.222 Uiso 1 1 calc R .
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_
_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
C015 S001 C1 90.9(3) . .
C00S N004 H004 123.5 . .
C00U N004 H004 123.5 . .
C00U N004 C00S 112.9(4) . .
C006 C005 C008 119.4(6) . .
C00E C005 C006 117.7(6) . .
C00E C005 C008 122.8(5) . .
C005 C006 H006 119.9 . .
C00I C006 C005 120.2(7) . .
C00I C006 H006 119.9 . .
C00K C007 H007 118.5 . .
C00L C007 H007 118.5 . .
C00L C007 C00K 123.0(5) . .
C009 C008 C005 111.4(5) . .
C009 C008 C00B 109.2(5) . .
C009 C008 C00M 100.8(4) . .
C00B C008 C005 111.6(4) . .
C00B C008 C00M 115.2(5) . .
C00M C008 C005 108.2(5) . .
C00Q C009 C008 129.4(5) 2_566 .
C00Q C009 C011 119.5(5) 2_566 .
C011 C009 C008 111.1(5) . .
C00I C00A C00C 121.9(6) . .
C00I C00A C00V 116.9(6) . .
C00V C00A C00C 121.3(7) . .
C00H C00B C008 122.7(5) . .
C00H C00B C00O 118.4(6) . .
C00O C00B C008 118.8(6) . .
C00A C00C H00A 109.2 . .
C00A C00C H00B 109.2 . .
C00A C00C C00N 112.0(5) . .
H00A C00C H00B 107.9 . .
C00N C00C H00A 109.2 . .
C00N C00C H00B 109.2 . .
C00M C00D H00D 124.3 . .
C1 C00D H00D 124.3 . .
C1 C00D C00M 111.4(5) . .
C005 C00E H00E 119.4 . .
C005 C00E C00V 121.3(6) . .
C00V C00E H00E 119.4 . .
C00G C00F C00U 108.6(5) . .
C010 C00F C00G 121.7(5) . .
C010 C00F C00U 129.6(5) . .
C00F C00G C00S 107.6(5) . .
C00L C00G C00F 120.2(5) . .
C00L C00G C00S 132.1(5) . .
C00B C00H H00H 119.4 . .
C00B C00H C013 121.1(6) . .
C013 C00H H00H 119.4 . .
C006 C00I C00A 122.2(6) . .
C006 C00I H00I 118.9 . .
C00A C00I H00I 118.9 . .
H00C C00J H00F 107.7 . .
C00Z C00J H00C 108.8 . .
C00Z C00J H00F 108.8 . .
C00Z C00J C012 114.0(6) . .
C012 C00J H00C 108.8 . .
C012 C00J H00F 108.8 . .
C007 C00K C1 122.9(5) . .
C010 C00K C007 117.8(5) . .
C010 C00K C1 119.2(5) . .
C007 C00L C00G 118.3(5) . .
C007 C00L H00L 120.9 . .
C00G C00L H00L 120.9 . .
C00D C00M C008 137.2(5) . .
C015 C00M C008 109.6(5) . .
C015 C00M C00D 113.1(5) . .
C00C C00N H00G 108.8 . .
C00C C00N H00J 108.8 . .
H00G C00N H00J 107.7 . .
C00T C00N C00C 113.9(5) . .
C00T C00N H00G 108.8 . .
C00T C00N H00J 108.8 . .
C00B C00O H00O 119.9 . .
C00B C00O C00P 120.2(7) . .
C00P C00O H00O 119.9 . .
C00O C00P H00P 119.2 . .
C012 C00P C00O 121.5(6) . .
C012 C00P H00P 119.2 . .
C009 C00Q H00Q 120.5 2_566 .
C011 C00Q C009 119.0(5) . 2_566
C011 C00Q H00Q 120.5 . .
O002 C00S N004 125.6(5) . .
O002 C00S C00G 129.3(5) . .
N004 C00S C00G 105.1(5) . .
C00N C00T H00K 108.9 . .
C00N C00T H00M 108.9 . .
H00K C00T H00M 107.7 . .
C00X C00T C00N 113.5(5) . .
C00X C00T H00K 108.9 . .
C00X C00T H00M 108.9 . .
O003 C00U N004 125.6(5) . .
O003 C00U C00F 128.6(5) . .
N004 C00U C00F 105.7(5) . .
C00A C00V H00V 119.2 . .
C00E C00V C00A 121.6(7) . .
C00E C00V H00V 119.2 . .
H00N C00W H00R 106.8 . .
C016 C00W H00N 107.1 . .
C016 C00W H00R 107.1 . .
C016 C00W C2 121.0(12) . .
C2 C00W H00N 107.1 . .
C2 C00W H00R 107.1 . .
C00T C00X H00S 108.7 . .
C00T C00X H00T 108.7 . .
C00T C00X C00Y 114.2(7) . .
H00S C00X H00T 107.6 . .
C00Y C00X H00S 108.7 . .
C00Y C00X H00T 108.7 . .
C00X C00Y H00U 109.2 . .
C00X C00Y H00W 109.2 . .
H00U C00Y H00W 107.9 . .
C014 C00Y C00X 112.2(7) . .
C014 C00Y H00U 109.2 . .
C014 C00Y H00W 109.2 . .
C00J C00Z H00X 105.7 . .
C00J C00Z H00Y 105.7 . .
H00X C00Z H00Y 106.1 . .
C2 C00Z C00J 126.6(8) . .
C2 C00Z H00X 105.7 . .
C2 C00Z H00Y 105.7 . .
C00F C010 C00K 118.9(5) . .
C00F C010 H010 120.5 . .
C00K C010 H010 120.5 . .
C009 C011 C015 106.4(5) . .
C00Q C011 C009 121.5(5) . .
C00Q C011 C015 132.1(5) . .
C00P C012 C00J 120.4(6) . .
C00P C012 C013 117.4(6) . .
C013 C012 C00J 122.2(8) . .
C00H C013 C012 121.3(7) . .
C00H C013 H013 119.3 . .
C012 C013 H013 119.3 . .
C00Y C014 H01A 109.5 . .
C00Y C014 H01B 109.5 . .
C00Y C014 H01C 109.5 . .
H01A C014 H01B 109.5 . .
H01A C014 H01C 109.5 . .
H01B C014 H01C 109.5 . .
C00M C015 S001 112.7(4) . .
C00M C015 C011 112.1(5) . .
C011 C015 S001 135.2(4) . .
C00W C016 H01D 107.6 . .
C00W C016 H01E 107.6 . .
H01D C016 H01E 107.0 . .
C017 C016 C00W 119.1(12) . .
C017 C016 H01D 107.6 . .
C017 C016 H01E 107.6 . .
C016 C017 H01F 109.5 . .
C016 C017 H01G 109.5 . .
C016 C017 H01H 109.5 . .
H01F C017 H01G 109.5 . .
H01F C017 H01H 109.5 . .
H01G C017 H01H 109.5 . .
C00D C1 S001 112.0(4) . .
C00D C1 C00K 129.3(5) . .
C00K C1 S001 118.5(4) . .
C00W C2 H2A 107.6 . .
C00W C2 H2B 107.6 . .
C00Z C2 C00W 118.7(10) . .
C00Z C2 H2A 107.6 . .
C00Z C2 H2B 107.6 . .
H2A C2 H2B 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S001 C015 1.707(6) .
S001 C1 1.740(5) .
O002 C00S 1.199(7) .
O003 C00U 1.218(7) .
N004 H004 0.8600 .
N004 C00S 1.406(7) .
N004 C00U 1.381(8) .
C005 C006 1.411(8) .
C005 C008 1.539(8) .
C005 C00E 1.378(9) .
C006 H006 0.9300 .
C006 C00I 1.376(9) .
C007 H007 0.9300 .
C007 C00K 1.417(8) .
C007 C00L 1.366(8) .
C008 C009 1.522(8) .
C008 C00B 1.528(8) .
C008 C00M 1.536(7) .
C009 C00Q 1.393(8) 2_566
C009 C011 1.425(7) .
C00A C00C 1.510(9) .
C00A C00I 1.386(10) .
C00A C00V 1.392(8) .
C00B C00H 1.371(10) .
C00B C00O 1.396(7) .
C00C H00A 0.9700 .
C00C H00B 0.9700 .
C00C C00N 1.540(8) .
C00D H00D 0.9300 .
C00D C00M 1.415(8) .
C00D C1 1.383(7) .
C00E H00E 0.9300 .
C00E C00V 1.379(9) .
C00F C00G 1.396(8) .
C00F C00U 1.482(7) .
C00F C010 1.381(8) .
C00G C00L 1.393(7) .
C00G C00S 1.495(8) .
C00H H00H 0.9300 .
C00H C013 1.391(10) .
C00I H00I 0.9300 .
C00J H00C 0.9700 .
C00J H00F 0.9700 .
C00J C00Z 1.491(8) .
C00J C012 1.494(9) .
C00K C010 1.414(7) .
C00K C1 1.460(8) .
C00L H00L 0.9300 .
C00M C015 1.371(7) .
C00N H00G 0.9700 .
C00N H00J 0.9700 .
C00N C00T 1.527(10) .
C00O H00O 0.9300 .
C00O C00P 1.398(9) .
C00P H00P 0.9300 .
C00P C012 1.381(10) .
C00Q C009 1.393(8) 2_566
C00Q H00Q 0.9300 .
C00Q C011 1.389(8) .
C00T H00K 0.9700 .
C00T H00M 0.9700 .
C00T C00X 1.510(9) .
C00V H00V 0.9300 .
C00W H00N 0.9700 .
C00W H00R 0.9700 .
C00W C016 1.430(14) .
C00W C2 1.504(9) .
C00X H00S 0.9700 .
C00X H00T 0.9700 .
C00X C00Y 1.524(10) .
C00Y H00U 0.9700 .
C00Y H00W 0.9700 .
C00Y C014 1.509(9) .
C00Z H00X 0.9700 .
C00Z H00Y 0.9700 .
C00Z C2 1.450(9) .
C010 H010 0.9300 .
C011 C015 1.435(8) .
C012 C013 1.393(9) .
C013 H013 0.9300 .
C014 H01A 0.9600 .
C014 H01B 0.9600 .
C014 H01C 0.9600 .
C016 H01D 0.9700 .
C016 H01E 0.9700 .
C016 C017 1.368(16) .
C017 H01F 0.9600 .
C017 H01G 0.9600 .
C017 H01H 0.9600 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168304474
