#------------------------------------------------------------------------------
#$Date: 2020-02-04 05:06:36 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/73/4517314.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_4517314
loop_
_publ_author_name
'Feng, Shiyu'
'Li, Miao'
'Tang, Ningning'
'Wang, Xiaodong'
'Huang, Hao'
'Ran, Guangliu'
'Liu, Yahui'
'Xie, Zengqi'
'Zhang, Wenkai'
'Bo, Zhishan'
_publ_section_title
;
 Regulating the Packing of Non-Fullerene Acceptors via Multiple
 Noncovalent Interactions for Enhancing the Performance of Organic Solar
 Cells.
;
_journal_issue                   4
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              4638
_journal_page_last               4648
_journal_paper_doi               10.1021/acsami.9b18076
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C91.94 H103.54 F0.34 N4 O3.66 S4'
_chemical_formula_sum            'C91.94 H103.54 F0.34 N4 O3.66 S4'
_chemical_formula_weight         1457.86
_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             2019-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.314(3)
_cell_angle_beta                 99.476(3)
_cell_angle_gamma                116.269(4)
_cell_formula_units_Z            1
_cell_length_a                   12.6483(5)
_cell_length_b                   12.9721(6)
_cell_length_c                   14.7724(4)
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2160
_cell_measurement_theta_min      3.2520
_cell_volume                     1982.13(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     22.00  62.00   0.50    0.50    --    0.00  42.00 124.00   80
  2  ω     -8.00  18.00   0.50    0.50    --    0.00  42.00 124.00   52
  3  ω    -34.00  18.00   0.50    2.00    --    5.00 -42.00 -28.00  104
  4  ω    -82.00 -56.00   0.50    2.00    --  -98.80  42.00 124.00   52
  5  ω   -188.00 -89.00   0.50    2.00    --  -98.80 -42.00 -28.00  198
  6  ω    -86.00  12.00   0.50    0.50    --    0.00 -72.00-120.00  196
  7  ω    -14.00  79.00   0.50    0.50    --    0.00  38.00-150.00  186
  8  ω     33.00  59.00   0.50    2.00    --    5.00  57.00 -90.00   52
  9  ω     -8.00  17.00   0.50    2.00    --    5.00  57.00 -90.00   50
 10  ω     18.00  43.00   0.50    2.00    --    5.00  42.00 124.00   50
 11  ω    -73.00 -14.00   0.50    2.00    --  -98.80  19.00 -90.00  118
 12  ω   -103.00 -77.00   0.50    2.00    --  -98.80  19.00 -90.00   52
 13  ω   -113.00 -31.00   0.50    2.00    --  -98.80  72.00 120.00  164
 14  ω   -104.00 -55.00   0.50    2.00    --  -98.80  57.00  30.00   98
 15  ω   -112.00 -33.00   0.50    2.00    --  -98.80  72.00-150.00  158
 16  ω    -46.00 -17.00   0.50    2.00    --  -98.80  57.00  30.00   58
 17  ω   -110.00 -10.00   0.50    2.00    --  -98.80  72.00  60.00  200
 18  ω    -76.00 -12.00   0.50    2.00    --  -98.80  57.00 -90.00  128
 19  ω   -187.00 -86.00   0.50    2.00    --  -98.80 -38.00 -60.00  202
 20  ω   -113.00 -70.00   0.50    2.00    --  -98.80  72.00 -30.00   86
 21  ω    -93.00 -55.00   0.50    2.00    --  -98.80  72.00  90.00   76
 22  ω   -112.00  -9.00   0.50    2.00    --  -98.80  72.00   0.00  206
 23  ω   -185.00-119.00   0.50    2.00    --  -98.80 -19.00-120.00  132
 24  ω   -103.00 -77.00   0.50    2.00    --  -98.80  72.00-180.00   52
 25  ω    -64.00 -10.00   0.50    2.00    --  -98.80  72.00-180.00  108
 26  ω   -109.00 -84.00   0.50    2.00    --  -98.80  72.00 157.65   50
 27  ω    -63.00 -20.00   0.50    2.00    --  -98.80  72.00 157.65   86
 28  ω   -100.00 -19.00   0.50    2.00    --  -98.80  72.00 -90.00  162
;
_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      0.0035263000
_diffrn_orient_matrix_UB_12      0.1241895000
_diffrn_orient_matrix_UB_13      0.0404160000
_diffrn_orient_matrix_UB_21      0.1430499000
_diffrn_orient_matrix_UB_22      0.0687310000
_diffrn_orient_matrix_UB_23      0.0449528000
_diffrn_orient_matrix_UB_31      0.0126297000
_diffrn_orient_matrix_UB_32      0.0192494000
_diffrn_orient_matrix_UB_33      -0.0970691000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18838
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.280
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6691
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1143
_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          0.3060
_refine_ls_wR_factor_ref         0.3341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4579
_reflns_number_total             6691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b18076_si_002.cif
_cod_data_source_block           fo_h
_cod_depositor_comments
'Adding full bibliography for 4517313--4517314.cif.'
_cod_original_cell_volume        1982.14(15)
_cod_database_code               4517314
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 98.16
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00Z-C016 = C016-C012
 1.54 with sigma of 0.01
 C00Y-C3 = C3-C0AA = C0AA-C1AA = C1AA-C2AA
 1.54 with sigma of 0.01
 C00Y-C0AA = C3-C1AA
 2.45 with sigma of 0.01
 C00Y-C2 = C2-C1
 1.54 with sigma of 0.01
 C00Z-C014 = C014-C010 = C010-C7 = C7-C6
 1.54 with sigma of 0.01
 C3-C2
 2.2 with sigma of 0.02
 C8AA-C7AA
 2.45 with sigma of 0.01
 C3AA-C4AA = C4AA-C5AA = C5AA-C8AA = C8AA-C6AA = C6AA-C7AA
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C00Y, C3, C0AA, C1AA, C2AA, C2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C00Y) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C014) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(C8AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F003) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F003)=1-FVAR(1)
 Sof(O003)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=Sof(C7AA)=
 Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00Y(H00Y), C00Z(H00Z)
6.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00V(H00C,H00F), C010(H01A,H01B), C016(H01F,H01G), C7(H7A,
 H7B), C2(H2A,H2B), C3(H3A,H3B), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C3AA(H3AA,
 H3AB), C4AA(H4AA,H4AB), C5AA(H5AA,H5AB), C6AA(H6AA,H6AB), C8AA(H8AA,H8AB)
6.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00J(H00J), C00K(H00K), C00N(H00N), C00U(H00U),
 C00W(H00W), C00X(H00X), C014(H014)
6.d Idealised Me refined as rotating group:
 C012(H01C,H01D,H01E), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C2AA(H2AA,H2AB,H2AC),
 C7AA(H7AA,H7AB,H7AC)
;
_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 2.163
_oxdiff_exptl_absorpt_empirical_full_min 0.588
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
S01 S 1.02228(10) 0.65881(10) 0.51029(8) 0.0597(4) Uani 1 1 d . . . . .
S02 S 0.97556(11) 0.55090(10) 0.73507(8) 0.0617(4) Uani 1 1 d . . . . .
O003 O 0.8225(18) 0.4351(19) 0.8339(11) 0.076(4) Uani 0.829(14) 1 d . . P A 1
O004 O 0.8814(3) 0.6381(4) 0.3391(3) 0.0837(11) Uani 1 1 d . . . . .
C005 C 1.0957(4) 0.6504(4) 0.7067(3) 0.0584(10) Uani 1 1 d . . . . .
C006 C 1.0360(5) 0.5462(4) 0.9255(3) 0.0631(12) Uani 1 1 d . . . . .
C007 C 1.2076(4) 0.7158(4) 0.7808(3) 0.0592(10) Uani 1 1 d . . . . .
C008 C 1.1529(4) 0.7686(4) 0.4924(3) 0.0582(10) Uani 1 1 d . . . . .
C009 C 1.2372(4) 0.7821(4) 0.6514(3) 0.0602(11) Uani 1 1 d . . . . .
C00A C 1.1114(4) 0.6891(4) 0.6241(3) 0.0551(10) Uani 1 1 d . . . . .
C00B C 1.1073(5) 0.7991(4) 0.2368(3) 0.0621(11) Uani 1 1 d . . . . .
C00C C 0.9133(5) 0.4667(5) 0.9137(4) 0.0666(12) Uani 1 1 d . . . . .
C00D C 1.2603(5) 0.8238(4) 0.5759(3) 0.0661(12) Uani 1 1 d . . . . .
H00D H 1.339077 0.882663 0.579558 0.079 Uiso 1 1 calc R . . . .
C00E C 1.1238(5) 0.5776(4) 1.0142(3) 0.0660(12) Uani 1 1 d . . . . .
H00E H 1.208128 0.628795 1.025090 0.079 Uiso 1 1 calc R . . . .
C00F C 0.9863(5) 0.7414(4) 0.1563(3) 0.0628(11) Uani 1 1 d . . . . .
C00G C 1.0778(4) 0.5958(4) 0.8516(3) 0.0605(11) Uani 1 1 d . . . . .
C00H C 1.2211(5) 0.8697(4) 0.2307(4) 0.0691(13) Uani 1 1 d . . . . .
C00I C 1.3122(5) 0.8081(5) 0.7540(3) 0.0685(13) Uani 1 1 d . . . . .
C00J C 1.1993(5) 0.6863(4) 0.8652(3) 0.0632(11) Uani 1 1 d . . . . .
H00J H 1.266243 0.722358 0.923000 0.076 Uiso 1 1 calc R . . . .
C00K C 1.1639(4) 0.8004(4) 0.4096(3) 0.0602(11) Uani 1 1 d . . . . .
H00K H 1.244929 0.858139 0.416807 0.072 Uiso 1 1 calc R . . . .
C00L C 1.0777(4) 0.7629(4) 0.3187(3) 0.0591(10) Uani 1 1 d . . . . .
C00M C 0.8877(5) 0.6757(4) 0.1886(3) 0.0653(11) Uani 1 1 d . . . . .
C00N C 0.9581(6) 0.7436(5) 0.0620(4) 0.0776(14) Uani 1 1 d . . . . .
H00N H 1.021335 0.787238 0.039005 0.093 Uiso 1 1 calc R . . . .
C00O C 0.9430(5) 0.6853(5) 0.2903(4) 0.0667(12) Uani 1 1 d . . . . .
N00P N 1.2656(6) 0.9186(5) 0.0780(3) 0.109(2) Uani 1 1 d . . . . .
C00Q C 1.3363(6) 0.9275(6) 0.3063(4) 0.0884(18) Uani 1 1 d . . . . .
C00R C 1.2418(5) 0.8954(5) 0.1445(4) 0.0790(15) Uani 1 1 d . . . . .
N00S N 1.4325(5) 0.9752(7) 0.3663(4) 0.122(2) Uani 1 1 d . . . . .
C00T C 1.3693(5) 0.9470(5) 0.8258(4) 0.0771(15) Uani 1 1 d . . . . .
H00A H 1.425768 0.960467 0.886521 0.092 Uiso 1 1 calc R . . . .
H00B H 1.419832 0.999475 0.795590 0.092 Uiso 1 1 calc R . . . .
C00U C 0.7664(6) 0.6152(6) 0.1311(4) 0.0825(15) Uani 1 1 d . . . . .
H00U H 0.703096 0.573623 0.154898 0.099 Uiso 1 1 calc R . . . .
C00V C 1.4214(5) 0.7847(5) 0.7577(4) 0.0829(16) Uani 1 1 d . . . . .
H00C H 1.462353 0.802695 0.826125 0.099 Uiso 1 1 calc R . . . .
H00F H 1.481297 0.842748 0.736310 0.099 Uiso 1 1 calc R . . . .
C00W C 0.8343(6) 0.6797(6) 0.0027(4) 0.0830(15) Uani 1 1 d . . . . .
H00W H 0.815050 0.679185 -0.060983 0.100 Uiso 1 1 calc R . . . .
C00X C 0.7379(6) 0.6160(6) 0.0367(4) 0.0827(15) Uani 1 1 d . . . . .
H00X H 0.655299 0.574501 -0.003634 0.099 Uiso 1 1 calc R . . . .
C00Y C 1.3851(8) 0.6475(8) 0.6918(7) 0.129(3) Uani 1 1 d D U . . .
H00Y H 1.300111 0.577672 0.673066 0.155 Uiso 1 1 calc R . . . .
C00Z C 1.2918(8) 0.9920(7) 0.8535(6) 0.124(3) Uani 1 1 d D . . . .
H00Z H 1.238696 0.929955 0.876721 0.149 Uiso 1 1 calc R . . . .
C010 C 1.0883(8) 1.0020(9) 0.8100(7) 0.129(3) Uani 1 1 d D U . . .
H01A H 1.044560 1.021017 0.762670 0.154 Uiso 1 1 calc R . . . .
H01B H 1.121826 1.068426 0.874483 0.154 Uiso 1 1 calc R . . . .
C012 C 1.4696(11) 1.2200(8) 0.9371(8) 0.169(5) Uani 1 1 d D . . . .
H01C H 1.436826 1.226670 0.876862 0.253 Uiso 1 1 calc GR . . . .
H01D H 1.537795 1.206524 0.933463 0.253 Uiso 1 1 calc GR . . . .
H01E H 1.498390 1.295437 0.992377 0.253 Uiso 1 1 calc GR . . . .
C014 C 1.1956(9) 0.9959(10) 0.7790(8) 0.149(4) Uani 1 1 d D U . . .
H014 H 1.202137 0.994568 0.716954 0.179 Uiso 1 1 calc R . . . .
C016 C 1.3671(11) 1.1106(10) 0.9507(7) 0.184(6) Uani 1 1 d D . . . .
H01F H 1.310437 1.134503 0.973207 0.221 Uiso 1 1 calc R . . . .
H01G H 1.404653 1.091462 1.001794 0.221 Uiso 1 1 calc R . . . .
C6 C 0.904(2) 0.915(3) 0.849(2) 0.333(14) Uani 1 1 d D U . . .
H6A H 0.842678 0.901011 0.791902 0.499 Uiso 1 1 calc GR . . . .
H6B H 0.948350 1.001194 0.891967 0.499 Uiso 1 1 calc GR . . . .
H6C H 0.863105 0.865019 0.883890 0.499 Uiso 1 1 calc GR . . . .
C7 C 0.9963(16) 0.8791(15) 0.8151(16) 0.252(8) Uani 1 1 d D U . . .
H7A H 1.035889 0.857888 0.863237 0.302 Uiso 1 1 calc R . . . .
H7B H 0.956463 0.810945 0.750810 0.302 Uiso 1 1 calc R . . . .
C2 C 1.4984(15) 0.6422(16) 0.7443(12) 0.237(7) Uani 1 1 d D U . . .
H2A H 1.558261 0.675317 0.711262 0.284 Uiso 1 1 calc R . . . .
H2B H 1.531613 0.706248 0.810047 0.284 Uiso 1 1 calc R . . . .
C3 C 1.4442(11) 0.6746(11) 0.6114(8) 0.199(5) Uani 1 1 d D U . . .
H3A H 1.487888 0.763211 0.625794 0.239 Uiso 1 1 calc R . . . .
H3B H 1.503082 0.646044 0.608551 0.239 Uiso 1 1 calc R . . . .
C1 C 1.517(2) 0.541(2) 0.763(2) 0.322(13) Uani 1 1 d D U . . .
H1A H 1.604546 0.567412 0.780999 0.484 Uiso 1 1 calc GR . . . .
H1B H 1.471903 0.465995 0.704612 0.484 Uiso 1 1 calc GR . . . .
H1C H 1.487798 0.524505 0.816888 0.484 Uiso 1 1 calc GR . . . .
C0AA C 1.3381(18) 0.6053(15) 0.5134(9) 0.269(7) Uani 1 1 d D U . . .
H0AA H 1.367459 0.629963 0.461755 0.323 Uiso 1 1 calc R . . . .
H0AB H 1.271906 0.622631 0.519708 0.323 Uiso 1 1 calc R . . . .
C1AA C 1.2908(14) 0.4663(12) 0.4886(11) 0.217(6) Uani 1 1 d D U . . .
H1AA H 1.363135 0.462805 0.517460 0.261 Uiso 1 1 calc R . . . .
H1AB H 1.235825 0.442003 0.527234 0.261 Uiso 1 1 calc R . . . .
C2AA C 1.223(2) 0.3595(18) 0.3860(11) 0.258(8) Uani 1 1 d D U . . .
H2AA H 1.137072 0.335231 0.364968 0.386 Uiso 1 1 calc GR . . . .
H2AB H 1.230279 0.289866 0.389923 0.386 Uiso 1 1 calc GR . . . .
H2AC H 1.260988 0.386631 0.338947 0.386 Uiso 1 1 calc GR . . . .
C3AA C 0.6860(9) 0.3540(10) 0.8043(7) 0.116(3) Uani 0.829(14) 1 d D U P A 1
H3AA H 0.655456 0.393354 0.849911 0.139 Uiso 0.829(14) 1 calc R . P A 1
H3AB H 0.668008 0.276132 0.811110 0.139 Uiso 0.829(14) 1 calc R . P A 1
C4AA C 0.6147(9) 0.3258(10) 0.6991(7) 0.129(4) Uani 0.829(14) 1 d D U P A 1
H4AA H 0.636589 0.277749 0.651696 0.155 Uiso 0.829(14) 1 calc R . P A 1
H4AB H 0.635569 0.402599 0.689122 0.155 Uiso 0.829(14) 1 calc R . P A 1
C5AA C 0.4755(9) 0.2520(11) 0.6840(7) 0.126(4) Uani 0.829(14) 1 d D U P A 1
H5AA H 0.455159 0.180410 0.702015 0.151 Uiso 0.829(14) 1 calc R . P A 1
H5AB H 0.449626 0.303505 0.723172 0.151 Uiso 0.829(14) 1 calc R . P A 1
C6AA C 0.2712(11) 0.1398(13) 0.5452(10) 0.168(5) Uani 0.829(14) 1 d D U P A 1
H6AA H 0.242666 0.185033 0.588009 0.202 Uiso 0.829(14) 1 calc R . P A 1
H6AB H 0.240798 0.058285 0.548404 0.202 Uiso 0.829(14) 1 calc R . P A 1
C7AA C 0.2287(12) 0.1296(13) 0.4375(8) 0.168(6) Uani 0.829(14) 1 d D U P A 1
H7AA H 0.211056 0.051155 0.392304 0.252 Uiso 0.829(14) 1 calc GR . P A 1
H7AB H 0.293771 0.195906 0.427363 0.252 Uiso 0.829(14) 1 calc GR . P A 1
H7AC H 0.154946 0.135336 0.425848 0.252 Uiso 0.829(14) 1 calc GR . P A 1
C8AA C 0.4144(11) 0.2121(17) 0.5738(9) 0.196(7) Uani 0.829(14) 1 d D U P A 1
H8AA H 0.440942 0.159996 0.536378 0.235 Uiso 0.829(14) 1 calc R . P A 1
H8AB H 0.440787 0.284987 0.556912 0.235 Uiso 0.829(14) 1 calc R . P A 1
F003 F 0.827(5) 0.425(6) 0.815(4) 0.046(6) Uani 0.171(14) 1 d . U 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'
F F 0.0727 0.0534 '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
C00A S01 C008 90.6(2) . .
C005 S02 C00G 90.0(2) . .
C00C O003 C3AA 131.1(14) . .
C007 C005 S02 114.2(3) . .
C007 C005 C00A 108.9(4) . .
C00A C005 S02 136.8(4) . .
C00C C006 C00E 116.0(4) . .
C00C C006 C00G 124.4(5) . .
C00E C006 C00G 119.6(4) . .
C005 C007 C00I 112.6(4) . .
C005 C007 C00J 112.4(4) . .
C00J C007 C00I 134.9(4) . .
C00D C008 S01 110.5(3) . .
C00K C008 S01 130.0(4) . .
C00K C008 C00D 119.5(4) . .
C00A C009 C00I 112.3(4) . .
C00D C009 C00A 111.1(4) . .
C00D C009 C00I 136.6(4) . .
C005 C00A S01 138.4(4) . .
C009 C00A S01 114.1(3) . .
C009 C00A C005 107.4(4) . .
C00H C00B C00F 124.7(4) . .
C00H C00B C00L 128.3(4) . .
C00L C00B C00F 107.0(4) . .
O003 C00C C006 120.6(9) . .
O003 C00C C00E 116.2(9) . 2_767
C006 C00C C00E 123.1(5) . 2_767
C006 C00C F003 114(2) . .
C00E C00C F003 123(2) 2_767 .
C009 C00D C008 113.7(4) . .
C00C C00E C006 120.9(5) 2_767 .
C00M C00F C00B 109.2(4) . .
C00N C00F C00B 132.2(5) . .
C00N C00F C00M 118.6(5) . .
C006 C00G S02 122.4(4) . .
C00J C00G S02 111.8(3) . .
C00J C00G C006 125.8(4) . .
C00B C00H C00Q 125.8(4) . .
C00B C00H C00R 124.4(5) . .
C00Q C00H C00R 109.7(4) . .
C007 C00I C00T 112.4(4) . .
C009 C00I C007 98.7(4) . .
C009 C00I C00T 111.6(4) . .
C009 C00I C00V 114.9(4) . .
C00V C00I C007 112.9(4) . .
C00V C00I C00T 106.5(4) . .
C00G C00J C007 111.6(4) . .
C00L C00K C008 132.7(4) . .
C00K C00L C00B 125.4(4) . .
C00K C00L C00O 126.2(4) . .
C00O C00L C00B 108.3(4) . .
C00F C00M C00O 107.9(4) . .
C00U C00M C00F 122.3(4) . .
C00U C00M C00O 129.8(5) . .
C00W C00N C00F 119.0(5) . .
O004 C00O C00L 128.4(4) . .
O004 C00O C00M 124.0(5) . .
C00L C00O C00M 107.6(4) . .
N00S C00Q C00H 178.0(5) . .
N00P C00R C00H 176.0(7) . .
C00Z C00T C00I 120.9(5) . .
C00M C00U C00X 119.3(5) . .
C00I C00V C00Y 115.5(5) . .
C00N C00W C00X 121.4(5) . .
C00U C00X C00W 119.5(6) . .
C2 C00Y C00V 100.7(9) . .
C3 C00Y C00V 99.6(7) . .
C3 C00Y C2 89.6(8) . .
C00T C00Z C014 123.2(7) . .
C00T C00Z C016 110.1(8) . .
C014 C00Z C016 114.0(10) . .
C014 C010 C7 111.7(11) . .
C00Z C014 C010 117.7(8) . .
C012 C016 C00Z 112.6(7) . .
C010 C7 C6 99.3(16) . .
C1 C2 C00Y 135.0(16) . .
C0AA C3 C00Y 106.7(8) . .
C3 C0AA C1AA 106.1(8) . .
C2AA C1AA C0AA 128.2(16) . .
O003 C3AA C4AA 114.8(9) . .
C3AA C4AA C5AA 108.0(7) . .
C8AA C5AA C4AA 103.7(8) . .
C8AA C6AA C7AA 102.6(8) . .
C5AA C8AA C6AA 111.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S01 C008 1.757(4) .
S01 C00A 1.698(4) .
S02 C005 1.706(4) .
S02 C00G 1.745(5) .
O003 C00C 1.33(2) .
O003 C3AA 1.48(2) .
O004 C00O 1.223(6) .
C005 C007 1.363(7) .
C005 C00A 1.448(5) .
C006 C00C 1.379(7) .
C006 C00E 1.398(7) .
C006 C00G 1.465(5) .
C007 C00I 1.537(6) .
C007 C00J 1.405(6) .
C008 C00D 1.414(7) .
C008 C00K 1.399(6) .
C009 C00A 1.408(6) .
C009 C00D 1.382(6) .
C009 C00I 1.511(6) .
C00B C00F 1.494(7) .
C00B C00H 1.357(7) .
C00B C00L 1.455(6) .
C00C C00E 1.391(6) 2_767
C00C F003 1.47(5) .
C00F C00M 1.407(7) .
C00F C00N 1.391(6) .
C00G C00J 1.399(6) .
C00H C00Q 1.410(8) .
C00H C00R 1.434(6) .
C00I C00T 1.575(8) .
C00I C00V 1.535(8) .
C00K C00L 1.390(6) .
C00L C00O 1.455(7) .
C00M C00O 1.497(6) .
C00M C00U 1.357(8) .
C00N C00W 1.386(8) .
N00P C00R 1.150(6) .
C00Q N00S 1.157(7) .
C00T C00Z 1.408(10) .
C00U C00X 1.386(8) .
C00V C00Y 1.594(11) .
C00W C00X 1.397(9) .
C00Y C2 1.552(9) .
C00Y C3 1.541(9) .
C00Z C014 1.528(8) .
C00Z C016 1.556(8) .
C010 C014 1.529(8) .
C010 C7 1.534(10) .
C012 C016 1.531(9) .
C6 C7 1.544(10) .
C2 C1 1.527(10) .
C3 C0AA 1.519(9) .
C0AA C1AA 1.538(10) .
C1AA C2AA 1.538(9) .
C3AA C4AA 1.520(8) .
C4AA C5AA 1.527(9) .
C5AA C8AA 1.517(9) .
C6AA C7AA 1.543(9) .
C6AA C8AA 1.541(9) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.500 48.7 15.8
