#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:40:45 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559377.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_1559377
loop_
_publ_author_name
'Li, Xiaojun'
'Angunawela, Indunil'
'Chang, Yuan'
'Zhou, Jiadong'
'Huang, He'
'Zhong, Lian'
'Liebman-Pelaez, Alex'
'Zhu, Chenhui'
'Meng, Lei'
'Xie, Zengqi'
'Ade, Harald'
'Yan, He'
'Li, Yongfang'
_publ_section_title
;
 Effect of the chlorine substitution position of the end-group on
 intermolecular interactions and photovoltaic performance of small
 molecule acceptors
;
_journal_issue                   12
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              5028
_journal_page_last               5038
_journal_paper_doi               10.1039/D0EE02251A
_journal_volume                  13
_journal_year                    2020
_chemical_formula_moiety         '2(C34 H34 Cl N2 O2 S)'
_chemical_formula_sum            'C68 H68 Cl2 N4 O4 S2'
_chemical_formula_weight         1140.28
_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             2018-12-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-16 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                106.356(7)
_cell_angle_beta                 113.691(7)
_cell_angle_gamma                95.799(8)
_cell_formula_units_Z            2
_cell_length_a                   14.6444(12)
_cell_length_b                   15.9434(16)
_cell_length_c                   17.9860(11)
_cell_measurement_reflns_used    6013
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      70.6600
_cell_measurement_theta_min      3.0150
_cell_volume                     3578.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -49.00   0.50    3.93    --    0.00 -57.00-150.00   76
  2  ω    -30.00  10.00   0.50    3.93    --    0.00 -72.00 -60.00   80
  3  ω     -7.00  20.00   0.50    3.93    --    0.00  72.00 -90.00   54
  4  ω    -88.00  12.00   0.50    3.93    --    0.00 -57.00 120.00  200
  5  ω    -40.00  13.00   0.50    3.93    --    0.00 -57.00-150.00  106
  6  ω    -80.00 -40.00   0.50    3.93    --    0.00 -72.00 -60.00   80
  7  ω    -87.00 -34.00   0.50    3.93    --    0.00 -19.00   0.00  106
  8  ω      4.00  31.00   0.50    3.93    --    0.00  19.00  90.00   54
  9  ω   -102.00 -31.00   0.50   15.73    --  -98.80  72.00-150.00  142
 10  ω    -97.00 -70.00   0.50   15.73    --  -98.80  72.00-120.00   54
 11  ω   -112.00 -43.00   0.50   15.73    --  -98.80  72.00  90.00  138
 12  ω   -112.00 -41.00   0.50   15.73    --  -98.80  72.00  60.00  142
 13  ω    -94.00 -55.00   0.50   15.73    --  -98.80  72.00 -60.00   78
 14  ω   -112.00 -11.00   0.50   15.73    --  -98.80  48.00-138.00  202
 15  ω   -100.00 -22.00   0.50   15.73    --  -98.80  72.00 -90.00  156
 16  ω   -112.00 -22.00   0.50   15.73    --  -98.80  19.00  60.00  180
 17  ω    -89.00 -62.00   0.50   15.73    --  -98.80  72.00  30.00   54
 18  ω    -55.00 -13.00   0.50   15.73    --  -98.80  57.00 120.00   84
 19  ω    -85.00 -45.00   0.50   15.73    --  -98.80  72.00 -30.00   80
 20  ω   -113.00 -73.00   0.50   15.73    --  -98.80  72.00-180.00   80
 21  ω    -79.00 -10.00   0.50   15.73    --  -98.80  57.00 -90.00  138
 22  ω   -110.00 -35.00   0.50   15.73    --  -98.80  72.00   0.00  150
 23  ω   -106.00 -13.00   0.50   15.73    --  -98.80  19.00 150.00  186
 24  ω    -49.00 -23.00   0.50   15.73    --  -98.80  72.00 -60.00   52
 25  ω   -185.00 -15.00   0.50   15.73    --  -98.80   0.00 150.00  340
 26  ω   -104.00 -45.00   0.50   15.73    --  -98.80  72.00 136.09  118
;
_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      -0.0046351000
_diffrn_orient_matrix_UB_12      0.0669093000
_diffrn_orient_matrix_UB_13      -0.0479800000
_diffrn_orient_matrix_UB_21      0.1173913000
_diffrn_orient_matrix_UB_22      0.0182223000
_diffrn_orient_matrix_UB_23      0.0331132000
_diffrn_orient_matrix_UB_31      -0.0151277000
_diffrn_orient_matrix_UB_32      -0.0772826000
_diffrn_orient_matrix_UB_33      -0.0812474000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31592
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
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    1.058
_exptl_crystal_description       needle
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         12454
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.2605
_refine_ls_R_factor_gt           0.2023
_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)+(0.3500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5001
_refine_ls_wR_factor_ref         0.5666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6206
_reflns_number_total             12454
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ee02251a2.cif
_cod_data_source_block           mo_cl_2
_cod_depositor_comments
'Adding full bibliography for 1559374--1559377.cif.'
_cod_database_code               1559377
_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.
;
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.822
_reflns_odcompleteness_completeness 97.80
_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
 C01F-C01G = C01G-C01P = C01P-C01T = C01T-C14 = C14-C021
 1.54 with sigma of 0.01
 C01D-C01L = C01L-C01U = C01U-C01X = C01X-C020 = C020-C022
 1.54 with sigma of 0.01
 C014-C01I = C01I-C01S = C01S-C15 = C15-C7 = C7-C1AA
 1.54 with sigma of 0.01
 C01B-C01H = C01H-C01W = C01W-C01Z = C01Z-C0AA = C0AA-C11
 1.54 with sigma of 0.01
 C01Z-C11
 2.45 with sigma of 0.01
3. Rigid bond restraints
 C01B, C01H, C01W, C01Z, C0AA, C11
 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(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C01T) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C021) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01D) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01X) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C022) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C014) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C01B) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C014(H01Q,H01R), C01B(H01T,H01U), C01D(H01A,H01B), C01F(H01C,H01D), C01G(H01E,
 H01F), C01H(H01V,H01W), C01I(H01X,H01Y), C01L(H01G,H01H), C01P(H01I,H01J),
 C01S(H01,H), C01T(H01K,H01L), C01U(H01M,H01N), C01W(H0AA,HA), C01X(H01O,H01P),
 C01Z(H1AA,HB), C020(H02A,H02B), C14(H14A,H14B), C15(H15A,H15B), C0AA(H0AB,
 H0AC), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00J(H00J), C00T(H00T), C00Z(H00Z), C010(H010), C013(H013),
 C015(H015), C019(H019), C01A(H01S), C01K(H01Z)
5.c Idealised Me refined as rotating group:
 C00X(H00B,H00C,H00D), C021(H02C,H02D,H02E), C022(H02F,H02G,H02H), C5(H5A,H5B,
 H5C), C11(H11A,H11B,H11C), C1AA(H1AB,H1AC,H1AD)
;
_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 3.704
_oxdiff_exptl_absorpt_empirical_full_min 0.401
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 0.45333(19) 0.26605(15) 0.51264(11) 0.0865(8) Uani 1 1 d . . . . .
S02 S 0.30255(19) 0.50904(15) 0.75371(11) 0.0858(8) Uani 1 1 d . . . . .
Cl03 Cl 0.2517(4) 0.7979(3) 0.4872(3) 0.1705(18) Uani 1 1 d . . . . .
Cl04 Cl -0.0730(3) 0.4908(3) 0.19056(19) 0.1629(17) Uani 1 1 d . . . . .
O006 O 0.2068(5) 0.4556(5) 0.5817(4) 0.098(2) Uani 1 1 d . . . . .
O007 O 0.5585(8) -0.0699(5) 0.6338(4) 0.124(3) Uani 1 1 d . . . . .
O008 O 0.3905(6) 0.3960(5) 0.4511(4) 0.107(2) Uani 1 1 d . . . . .
C009 C 0.4442(7) 0.4897(6) 0.6019(5) 0.080(2) Uani 1 1 d . . . . .
C00A C 0.4705(7) 0.4278(7) 0.6426(5) 0.086(3) Uani 1 1 d . . . . .
H00A H 0.489368 0.451541 0.701666 0.104 Uiso 1 1 calc R . . . .
C00B C 0.4754(7) 0.3367(6) 0.6153(5) 0.084(3) Uani 1 1 d . . . . .
C00C C 0.4828(8) 0.1796(6) 0.5515(4) 0.086(3) Uani 1 1 d . . . . .
C00D C 0.1652(7) 0.5087(7) 0.5528(6) 0.081(2) Uani 1 1 d . . . . .
C00E C 0.5295(8) -0.0328(5) 0.5691(5) 0.086(3) Uani 1 1 d . . . . .
C00F C 0.4678(7) 0.4336(5) 0.9178(4) 0.073(2) Uani 1 1 d . . . . .
C00G C 0.2598(8) 0.6053(7) 0.7549(5) 0.099(3) Uani 1 1 d . . . . .
C00H C 0.5169(8) 0.0525(5) 0.5828(5) 0.089(3) Uani 1 1 d . . . . .
N00I N 0.6032(10) 0.5827(7) 0.8466(6) 0.130(4) Uani 1 1 d . . . . .
C00J C 0.5035(8) 0.2921(6) 0.6746(5) 0.090(3) Uani 1 1 d . . . . .
H00J H 0.515765 0.318356 0.732002 0.108 Uiso 1 1 calc R . . . .
C00K C 0.4332(7) 0.5133(6) 0.9264(5) 0.081(2) Uani 1 1 d . . . . .
C00L C 0.3601(7) 0.5445(7) 0.4893(6) 0.086(3) Uani 1 1 d . . . . .
C00M C 0.4671(8) 0.5808(6) 1.0100(4) 0.086(3) Uani 1 1 d . . . . .
C00N C 0.5116(8) 0.2032(6) 0.6396(5) 0.091(3) Uani 1 1 d . . . . .
C00O C 0.3880(7) 0.6139(7) 0.5684(7) 0.090(3) Uani 1 1 d . . . . .
C00P C 0.3975(7) 0.4676(7) 0.5057(5) 0.088(3) Uani 1 1 d . . . . .
C00Q C 0.4154(7) 0.6597(6) 1.0009(6) 0.081(2) Uiso 1 1 d . . . . .
C00R C 0.0629(8) 0.5668(7) 0.4484(6) 0.088(3) Uani 1 1 d . . . . .
C00S C 0.3679(7) 0.5454(5) 0.8633(4) 0.083(3) Uani 1 1 d . . . . .
C00T C 0.2783(10) 0.6338(10) 0.4113(9) 0.119(4) Uani 1 1 d . . . . .
H00T H 0.247709 0.643724 0.359186 0.143 Uiso 1 1 calc R . . . .
C00U C 0.4877(8) 0.0848(6) 0.5158(5) 0.086(3) Uani 1 1 d . . . . .
C00V C 0.5356(9) 0.1253(6) 0.6688(5) 0.105(3) Uani 1 1 d . . . . .
C00W C 0.1034(6) 0.4907(7) 0.4584(5) 0.082(2) Uani 1 1 d . . . . .
C00X C 0.3329(8) 0.3188(6) 0.7926(5) 0.095(3) Uani 1 1 d . . . . .
H00B H 0.302957 0.309980 0.731811 0.142 Uiso 1 1 calc GR . . . .
H00C H 0.293916 0.349836 0.818117 0.142 Uiso 1 1 calc GR . . . .
H00D H 0.332231 0.261414 0.799796 0.142 Uiso 1 1 calc GR . . . .
C00Y C -0.0013(9) 0.4964(9) 0.2954(6) 0.109(3) Uani 1 1 d . . . . .
C00Z C 0.1972(7) 0.6321(6) 0.6876(5) 0.083(2) Uani 1 1 d . . . . .
H00Z H 0.184187 0.687907 0.707311 0.099 Uiso 1 1 calc R . . . .
C010 C 0.3542(11) 0.6938(8) 0.5705(8) 0.115(4) Uani 1 1 d . . . . .
H010 H 0.367306 0.738858 0.621952 0.138 Uiso 1 1 calc R . . . .
C011 C 0.0556(11) 0.7068(8) 0.5474(7) 0.121(4) Uani 1 1 d . . . . .
C012 C 0.4401(8) 0.5811(6) 0.6377(6) 0.087(3) Uani 1 1 d . . . . .
C013 C 0.2950(9) 0.6661(7) 0.8450(6) 0.101(3) Uani 1 1 d . . . . .
H013 H 0.279389 0.721498 0.860787 0.121 Uiso 1 1 calc R . . . .
C014 C 0.4955(8) 0.7522(6) 1.0401(6) 0.095(3) Uani 1 1 d D U . . .
H01Q H 0.459579 0.798121 1.027266 0.114 Uiso 1 1 calc R . . . .
H01R H 0.531366 0.769275 1.102702 0.114 Uiso 1 1 calc R . . . .
C015 C 0.3025(9) 0.5560(10) 0.4123(8) 0.111(3) Uani 1 1 d . . . . .
H015 H 0.280219 0.508387 0.360194 0.133 Uiso 1 1 calc R . . . .
C016 C 0.5540(11) 0.6082(7) 0.7938(8) 0.112(4) Uani 1 1 d . . . . .
C017 C 0.1514(9) 0.5932(7) 0.5992(6) 0.095(3) Uani 1 1 d . . . . .
C018 C 0.3549(9) 0.6288(7) 0.9029(5) 0.101(3) Uani 1 1 d . . . . .
C019 C 0.0910(8) 0.4182(8) 0.3868(5) 0.097(3) Uani 1 1 d . . . . .
H019 H 0.119966 0.370082 0.394492 0.117 Uiso 1 1 calc R . . . .
C01A C 0.0053(9) 0.5662(8) 0.3646(6) 0.104(3) Uani 1 1 d . . . . .
H01S H -0.027840 0.611859 0.355753 0.124 Uiso 1 1 calc R . . . .
C01B C 0.3455(8) 0.6683(7) 1.0470(6) 0.104(3) Uani 1 1 d D U . . .
H01T H 0.388186 0.694308 1.109306 0.125 Uiso 1 1 calc R . . . .
H01U H 0.302972 0.708986 1.030121 0.125 Uiso 1 1 calc R . . . .
C01C C 0.2990(13) 0.6997(11) 0.4885(11) 0.131(4) Uani 1 1 d . . . . .
C01D C 0.4603(9) 0.0928(8) 0.7014(7) 0.109(3) Uani 1 1 d D U . . .
H01A H 0.474697 0.038598 0.713214 0.131 Uiso 1 1 calc R . . . .
H01B H 0.474332 0.138545 0.755946 0.131 Uiso 1 1 calc R . . . .
C01E C 0.0895(10) 0.6278(8) 0.5346(6) 0.112(4) Uani 1 1 d . . . . .
C01F C 0.6404(9) 0.1470(8) 0.7390(6) 0.113(3) Uani 1 1 d D U . . .
H01C H 0.651562 0.093740 0.753956 0.135 Uiso 1 1 calc R . . . .
H01D H 0.645353 0.193386 0.789668 0.135 Uiso 1 1 calc R . . . .
C01G C 0.7267(8) 0.1792(7) 0.7186(6) 0.112(3) Uani 1 1 d D U . . .
H01E H 0.719180 0.235451 0.708696 0.135 Uiso 1 1 calc R . . . .
H01F H 0.718165 0.135312 0.664931 0.135 Uiso 1 1 calc R . . . .
C01H C 0.2761(9) 0.5773(7) 1.0249(8) 0.123(3) Uani 1 1 d D U . . .
H01V H 0.233213 0.552048 0.962580 0.147 Uiso 1 1 calc R . . . .
H01W H 0.319091 0.536557 1.040551 0.147 Uiso 1 1 calc R . . . .
C01I C 0.5739(9) 0.7483(7) 1.0038(7) 0.117(4) Uani 1 1 d D U . . .
H01X H 0.537638 0.736633 0.942046 0.140 Uiso 1 1 calc R . . . .
H01Y H 0.603109 0.697390 1.010796 0.140 Uiso 1 1 calc R . . . .
C01J C 0.4974(12) 0.6366(7) 0.7253(7) 0.118(4) Uani 1 1 d . . . . .
C01K C 0.0345(10) 0.4194(10) 0.3042(7) 0.118(4) Uani 1 1 d . . . . .
H01Z H 0.020528 0.370108 0.255345 0.142 Uiso 1 1 calc R . . . .
C01L C 0.3460(9) 0.0729(9) 0.6397(8) 0.122(4) Uani 1 1 d D U . . .
H01G H 0.329012 0.022420 0.587354 0.147 Uiso 1 1 calc R . . . .
H01H H 0.331366 0.124863 0.623486 0.147 Uiso 1 1 calc R . . . .
C01M C 0.4857(18) 0.7263(9) 0.7559(7) 0.180(8) Uani 1 1 d . . . . .
N01N N 0.4691(18) 0.7939(8) 0.7802(9) 0.214(9) Uani 1 1 d . . . . .
C01O C -0.0019(14) 0.7357(10) 0.4789(10) 0.144(5) Uani 1 1 d . . . . .
C01P C 0.8364(9) 0.1940(10) 0.7889(9) 0.145(5) Uani 1 1 d D U . . .
H01I H 0.842104 0.231830 0.844072 0.175 Uiso 1 1 calc R . . . .
H01J H 0.846667 0.136169 0.793537 0.175 Uiso 1 1 calc R . . . .
N01Q N -0.0508(12) 0.7634(11) 0.4263(9) 0.174(6) Uani 1 1 d . . . . .
C01S C 0.6629(10) 0.8330(8) 1.0451(9) 0.132(4) Uani 1 1 d D U . . .
H01 H 0.631887 0.883386 1.039822 0.158 Uiso 1 1 calc R . . . .
H H 0.698190 0.843139 1.106645 0.158 Uiso 1 1 calc R . . . .
C01T C 0.9231(11) 0.2371(12) 0.7743(12) 0.164(6) Uani 1 1 d D U . . .
H01K H 0.920103 0.298759 0.778695 0.197 Uiso 1 1 calc R . . . .
H01L H 0.913002 0.204449 0.716119 0.197 Uiso 1 1 calc R . . . .
C01U C 0.2794(12) 0.0505(12) 0.6823(10) 0.153(5) Uani 1 1 d D U . . .
H01M H 0.302246 0.098851 0.737388 0.184 Uiso 1 1 calc R . . . .
H01N H 0.291759 -0.003894 0.694590 0.184 Uiso 1 1 calc R . . . .
N01V N 0.104(2) 0.8191(11) 0.6994(9) 0.272(14) Uani 1 1 d . . . . .
C01W C 0.2066(13) 0.5815(11) 1.0700(11) 0.164(5) Uani 1 1 d D U . . .
H0AA H 0.156996 0.615445 1.048362 0.197 Uiso 1 1 calc R . . . .
HA H 0.248173 0.613697 1.131771 0.197 Uiso 1 1 calc R . . . .
C01X C 0.1629(12) 0.0365(14) 0.6296(12) 0.178(7) Uani 1 1 d D U . . .
H01O H 0.149129 0.084248 0.606227 0.213 Uiso 1 1 calc R . . . .
H01P H 0.134851 -0.020680 0.581526 0.213 Uiso 1 1 calc R . . . .
C01Y C 0.0800(15) 0.7691(12) 0.6328(12) 0.159(6) Uani 1 1 d . . . . .
C01Z C 0.1484(19) 0.4878(13) 1.0558(15) 0.221(8) Uani 1 1 d D U . . .
H1AA H 0.076929 0.475285 1.013986 0.266 Uiso 1 1 calc R . . . .
HB H 0.178638 0.441755 1.033342 0.266 Uiso 1 1 calc R . . . .
C020 C 0.1131(18) 0.0373(16) 0.6901(15) 0.203(8) Uani 1 1 d D U . . .
H02A H 0.130544 -0.006563 0.718232 0.244 Uiso 1 1 calc R . . . .
H02B H 0.131861 0.096528 0.733724 0.244 Uiso 1 1 calc R . . . .
C021 C 1.1145(19) 0.2900(18) 0.8299(19) 0.245(11) Uani 1 1 d D U . . .
H02C H 1.123781 0.252421 0.782702 0.368 Uiso 1 1 calc GR . . . .
H02D H 1.177710 0.308528 0.882456 0.368 Uiso 1 1 calc GR . . . .
H02E H 1.094793 0.342163 0.817962 0.368 Uiso 1 1 calc GR . . . .
C022 C -0.001(2) 0.011(2) 0.6241(19) 0.294(16) Uani 1 1 d D U . . .
H02F H -0.026151 0.064066 0.625234 0.441 Uiso 1 1 calc GR . . . .
H02G H -0.039071 -0.028539 0.638756 0.441 Uiso 1 1 calc GR . . . .
H02H H -0.007733 -0.019560 0.567108 0.441 Uiso 1 1 calc GR . . . .
O10 O 0.4373(5) 0.3718(4) 0.8345(3) 0.0894(19) Uani 1 1 d . . . . .
C14 C 1.0302(14) 0.2370(16) 0.8406(14) 0.200(8) Uani 1 1 d D U . . .
H14A H 1.037979 0.263987 0.899007 0.241 Uiso 1 1 calc R . . . .
H14B H 1.036621 0.175401 0.831874 0.241 Uiso 1 1 calc R . . . .
C15 C 0.7459(13) 0.8398(13) 1.0139(13) 0.178(7) Uani 1 1 d D U . . .
H15A H 0.768145 0.784027 1.008527 0.214 Uiso 1 1 calc R . . . .
H15B H 0.713164 0.842088 0.956000 0.214 Uiso 1 1 calc R . . . .
C5 C 0.6493(16) -0.0881(13) 0.6694(10) 0.184(8) Uani 1 1 d . . . . .
H5A H 0.648696 -0.145774 0.633435 0.275 Uiso 1 1 calc GR . . . .
H5B H 0.663164 -0.089268 0.725918 0.275 Uiso 1 1 calc GR . . . .
H5C H 0.701842 -0.042475 0.674484 0.275 Uiso 1 1 calc GR . . . .
C11 C 0.104(3) 0.389(2) 1.124(2) 0.362(18) Uani 1 1 d D U . . .
H11A H 0.030610 0.378411 1.092379 0.543 Uiso 1 1 calc GR . . . .
H11B H 0.120582 0.378524 1.177520 0.543 Uiso 1 1 calc GR . . . .
H11C H 0.128177 0.348085 1.089804 0.543 Uiso 1 1 calc GR . . . .
C0AA C 0.156(3) 0.4870(19) 1.1434(15) 0.286(11) Uani 1 1 d D U . . .
H0AB H 0.119432 0.528473 1.163719 0.344 Uiso 1 1 calc R . . . .
H0AC H 0.226652 0.503499 1.186921 0.344 Uiso 1 1 calc R . . . .
C7 C 0.8429(18) 0.9177(18) 1.0672(19) 0.272(13) Uani 1 1 d D U . . .
H7A H 0.876149 0.917870 1.126052 0.326 Uiso 1 1 calc R . . . .
H7B H 0.822953 0.974319 1.069944 0.326 Uiso 1 1 calc R . . . .
C1AA C 0.920(3) 0.911(2) 1.029(2) 0.290(15) Uani 1 1 d D U . . .
H1AB H 0.961063 0.871151 1.047592 0.436 Uiso 1 1 calc GR . . . .
H1AC H 0.964012 0.970170 1.049000 0.436 Uiso 1 1 calc GR . . . .
H1AD H 0.883505 0.889206 0.966857 0.436 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'
Cl Cl 0.3639 0.7018 '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
_geom_angle_publ_flag
C00C S01 C00B 90.8(4) . . ?
C00S S02 C00G 92.9(4) . . ?
C5 O007 C00E 124.5(13) . . ?
C00A C009 C00P 124.5(7) . . ?
C00A C009 C012 129.2(8) . . ?
C012 C009 C00P 105.7(9) . . ?
C009 C00A C00B 134.9(7) . . ?
C00A C00B S01 129.1(7) . . ?
C00J C00B S01 110.8(6) . . ?
C00J C00B C00A 120.1(7) . . ?
C00N C00C S01 113.7(7) . . ?
C00N C00C C00U 109.4(8) . . ?
C00U C00C S01 136.9(5) . . ?
O006 C00D C00W 124.1(9) . . ?
O006 C00D C017 128.5(8) . . ?
C017 C00D C00W 106.8(8) . . ?
O007 C00E C00U 119.7(7) . 2_656 ?
C00H C00E O007 123.1(7) . . ?
C00H C00E C00U 117.2(8) . 2_656 ?
C00M C00F C00K 119.9(6) 2_667 . ?
C00M C00F O10 121.2(7) 2_667 . ?
O10 C00F C00K 118.8(7) . . ?
C00Z C00G S02 131.7(7) . . ?
C00Z C00G C013 117.9(9) . . ?
C013 C00G S02 110.3(6) . . ?
C00E C00H C00U 120.0(7) . . ?
C00E C00H C00V 128.4(8) . . ?
C00U C00H C00V 111.5(7) . . ?
C00B C00J C00N 114.0(7) . . ?
C00F C00K C00M 120.8(8) . . ?
C00F C00K C00S 131.4(6) . . ?
C00S C00K C00M 107.8(7) . . ?
C00O C00L C00P 109.7(8) . . ?
C015 C00L C00O 119.6(11) . . ?
C015 C00L C00P 130.6(10) . . ?
C00F C00M C00K 119.3(8) 2_667 . ?
C00F C00M C00Q 130.6(7) 2_667 . ?
C00K C00M C00Q 110.0(7) . . ?
C00C C00N C00J 110.7(8) . . ?
C00C C00N C00V 110.8(7) . . ?
C00J C00N C00V 138.3(7) . . ?
C00L C00O C010 121.0(10) . . ?
C00L C00O C012 107.9(8) . . ?
C010 C00O C012 130.6(10) . . ?
O008 C00P C009 126.1(9) . . ?
O008 C00P C00L 127.1(8) . . ?
C00L C00P C009 106.7(8) . . ?
C00M C00Q C014 112.4(8) . . ?
C00M C00Q C01B 110.8(8) . . ?
C018 C00Q C00M 100.4(7) . . ?
C018 C00Q C014 112.4(8) . . ?
C018 C00Q C01B 112.8(8) . . ?
C01B C00Q C014 108.0(7) . . ?
C00W C00R C01E 106.8(8) . . ?
C01A C00R C00W 118.7(9) . . ?
C01A C00R C01E 134.4(10) . . ?
C00K C00S S02 136.8(6) . . ?
C018 C00S S02 112.3(6) . . ?
C018 C00S C00K 110.9(6) . . ?
C015 C00T C01C 119.1(12) . . ?
C00E C00U C00C 130.1(8) 2_656 . ?
C00H C00U C00C 107.1(6) . . ?
C00H C00U C00E 122.8(8) . 2_656 ?
C00H C00V C01D 109.6(8) . . ?
C00N C00V C00H 101.1(6) . . ?
C00N C00V C01D 112.1(9) . . ?
C01F C00V C00H 114.0(9) . . ?
C01F C00V C00N 112.4(9) . . ?
C01F C00V C01D 107.6(8) . . ?
C00R C00W C00D 108.7(8) . . ?
C019 C00W C00D 129.4(9) . . ?
C019 C00W C00R 121.7(8) . . ?
C01A C00Y Cl04 120.6(9) . . ?
C01A C00Y C01K 122.9(9) . . ?
C01K C00Y Cl04 115.6(9) . . ?
C017 C00Z C00G 133.3(10) . . ?
C01C C010 C00O 114.5(11) . . ?
C01E C011 C01O 123.4(10) . . ?
C01E C011 C01Y 122.9(10) . . ?
C01O C011 C01Y 113.6(11) . . ?
C009 C012 C00O 109.8(8) . . ?
C01J C012 C009 124.8(10) . . ?
C01J C012 C00O 123.9(9) . . ?
C018 C013 C00G 110.3(8) . . ?
C01I C014 C00Q 112.0(8) . . ?
C00T C015 C00L 121.1(13) . . ?
N00I C016 C01J 175.7(14) . . ?
C00Z C017 C00D 123.7(9) . . ?
C00Z C017 C01E 129.2(10) . . ?
C01E C017 C00D 107.0(8) . . ?
C00S C018 C00Q 110.9(8) . . ?
C013 C018 C00Q 134.9(8) . . ?
C013 C018 C00S 114.1(7) . . ?
C01K C019 C00W 118.7(11) . . ?
C00Y C01A C00R 118.5(10) . . ?
C01H C01B C00Q 112.4(7) . . ?
C00T C01C Cl03 119.6(11) . . ?
C00T C01C C010 123.9(12) . . ?
C010 C01C Cl03 116.4(12) . . ?
C01L C01D C00V 115.8(9) . . ?
C011 C01E C00R 121.3(10) . . ?
C011 C01E C017 128.3(9) . . ?
C017 C01E C00R 110.4(10) . . ?
C00V C01F C01G 115.5(9) . . ?
C01F C01G C01P 115.4(11) . . ?
C01W C01H C01B 114.6(9) . . ?
C014 C01I C01S 116.1(10) . . ?
C012 C01J C016 125.7(10) . . ?
C012 C01J C01M 120.9(11) . . ?
C016 C01J C01M 112.2(10) . . ?
C019 C01K C00Y 118.9(11) . . ?
C01D C01L C01U 111.1(10) . . ?
N01N C01M C01J 174(3) . . ?
N01Q C01O C011 175.6(16) . . ?
C01T C01P C01G 115.8(12) . . ?
C15 C01S C01I 122.0(12) . . ?
C01P C01T C14 112.2(14) . . ?
C01L C01U C01X 116.2(13) . . ?
C01H C01W C01Z 113.2(13) . . ?
C020 C01X C01U 108.2(15) . . ?
N01V C01Y C011 176(3) . . ?
C0AA C01Z C01W 108.5(18) . . ?
C022 C020 C01X 100(2) . . ?
C00F O10 C00X 114.4(7) . . ?
C021 C14 C01T 110.2(18) . . ?
C7 C15 C01S 119.8(17) . . ?
C01Z C0AA C11 104.5(9) . . ?
C15 C7 C1AA 113(2) . . ?
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
S01 C00B 1.749(7) . ?
S01 C00C 1.730(10) . ?
S02 C00G 1.713(11) . ?
S02 C00S 1.693(7) . ?
Cl03 C01C 1.777(14) . ?
Cl04 C00Y 1.721(10) . ?
O006 C00D 1.206(11) . ?
O007 C00E 1.387(11) . ?
O007 C5 1.327(19) . ?
O008 C00P 1.242(11) . ?
C009 C00A 1.385(13) . ?
C009 C00P 1.497(12) . ?
C009 C012 1.435(12) . ?
C00A C00B 1.414(12) . ?
C00B C00J 1.395(13) . ?
C00C C00N 1.386(9) . ?
C00C C00U 1.489(12) . ?
C00D C00W 1.491(11) . ?
C00D C017 1.453(14) . ?
C00E C00H 1.357(12) . ?
C00E C00U 1.422(10) 2_656 ?
C00F C00K 1.407(12) . ?
C00F C00M 1.365(11) 2_667 ?
C00F O10 1.399(8) . ?
C00G C00Z 1.401(12) . ?
C00G C013 1.475(12) . ?
C00H C00U 1.370(12) . ?
C00H C00V 1.549(8) . ?
N00I C016 1.146(14) . ?
C00J C00N 1.419(12) . ?
C00K C00M 1.431(9) . ?
C00K C00S 1.420(11) . ?
C00L C00O 1.404(14) . ?
C00L C00P 1.450(14) . ?
C00L C015 1.376(15) . ?
C00M C00Q 1.546(12) . ?
C00N C00V 1.500(13) . ?
C00O C010 1.408(15) . ?
C00O C012 1.448(14) . ?
C00Q C014 1.565(13) . ?
C00Q C018 1.518(12) . ?
C00Q C01B 1.549(13) . ?
C00R C00W 1.429(14) . ?
C00R C01A 1.397(12) . ?
C00R C01E 1.446(13) . ?
C00S C018 1.392(13) . ?
C00T C015 1.328(18) . ?
C00T C01C 1.38(2) . ?
C00V C01D 1.549(15) . ?
C00V C01F 1.469(15) . ?
C00W C019 1.399(13) . ?
C00X O10 1.440(12) . ?
C00Y C01A 1.378(16) . ?
C00Y C01K 1.408(18) . ?
C00Z C017 1.367(12) . ?
C010 C01C 1.405(18) . ?
C011 C01E 1.393(16) . ?
C011 C01O 1.416(17) . ?
C011 C01Y 1.45(2) . ?
C012 C01J 1.404(14) . ?
C013 C018 1.387(13) . ?
C014 C01I 1.530(9) . ?
C016 C01J 1.407(18) . ?
C017 C01E 1.445(14) . ?
C019 C01K 1.388(14) . ?
C01B C01H 1.532(9) . ?
C01D C01L 1.529(9) . ?
C01F C01G 1.532(9) . ?
C01G C01P 1.536(9) . ?
C01H C01W 1.532(9) . ?
C01I C01S 1.542(9) . ?
C01J C01M 1.435(18) . ?
C01L C01U 1.531(9) . ?
C01M N01N 1.133(17) . ?
C01O N01Q 1.166(16) . ?
C01P C01T 1.533(9) . ?
C01S C15 1.536(9) . ?
C01T C14 1.543(10) . ?
C01U C01X 1.537(10) . ?
N01V C01Y 1.123(19) . ?
C01W C01Z 1.542(10) . ?
C01X C020 1.533(10) . ?
C01Z C0AA 1.540(10) . ?
C020 C022 1.531(10) . ?
C021 C14 1.532(10) . ?
C15 C7 1.536(10) . ?
C11 C0AA 1.546(10) . ?
C7 C1AA 1.539(10) . ?
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
_smtbx_masks_void_content
1 -0.675 0.000 0.000 817.6 143.2 ?
