#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:40:45 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559375.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_1559375
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         'C82 H88 Cl2 N8 O2 S5'
_chemical_formula_sum            'C82 H88 Cl2 N8 O2 S5'
_chemical_formula_weight         1448.80
_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             2019-11-18
_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                105.241(3)
_cell_angle_beta                 94.313(4)
_cell_angle_gamma                99.330(3)
_cell_formula_units_Z            2
_cell_length_a                   13.6375(6)
_cell_length_b                   15.3980(5)
_cell_length_c                   19.4824(6)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      51.3560
_cell_measurement_theta_min      3.2960
_cell_volume                     3865.1(3)
_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 0.979
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -61.00   0.50    6.00    --    0.00 -37.00 -60.00   54
  2  ω    -40.00 -14.00   0.50    6.00    --    0.00 -19.00  30.00   52
  3  ω      1.00  77.00   0.50    6.00    --    0.00  19.00-120.00  152
  4  ω    -81.00  13.00   0.50    6.00    --    0.00 -72.00 120.00  188
  5  ω    -56.00  12.00   0.50    6.00    --    0.00 -37.00 -60.00  136
  6  ω    -88.00   8.00   0.50    6.00    --    0.00 -57.00 -90.00  192
  7  ω   -105.00 -67.00   0.50   24.00    --  -98.80  72.00 -30.00   76
  8  ω   -100.00 -29.00   0.50   24.00    --  -98.80  72.00 150.00  142
  9  ω   -112.00 -27.00   0.50   24.00    --  -98.80  72.00-120.00  170
 10  ω   -113.00 -65.00   0.50   24.00    --  -98.80  72.00 120.00   96
 11  ω   -113.00 -35.00   0.50   24.00    --  -98.80  72.00 -60.00  156
 12  ω   -110.00 -26.00   0.50   24.00    --  -98.80  72.00-180.00  168
 13  ω   -101.00  -9.00   0.50   24.00    --  -98.80  57.00  60.00  184
 14  ω    -82.00 -57.00   0.50   24.00    --  -98.80  57.00-120.00   50
 15  ω   -112.00 -10.00   0.50   24.00    --  -98.80  19.00  30.00  204
 16  ω    -90.00 -10.00   0.50   24.00    --  -98.80  57.00 150.00  160
 17  ω   -113.00 -60.00   0.50   24.00    --  -98.80  72.00  30.00  106
 18  ω   -111.00 -14.00   0.50   24.00    --  -98.80  19.00 -60.00  194
 19  ω   -112.00 -26.00   0.50   24.00    --  -98.80  72.00  60.00  172
 20  ω    -92.00 -64.00   0.50   24.00    --  -98.80  72.00 -90.00   56
 21  ω   -113.00 -63.00   0.50   24.00    --  -98.80  72.00   0.00  100
 22  ω   -120.00 -10.00   0.50   24.00    --  -98.80   0.00 -90.00  220
 23  ω   -187.00-132.00   0.50   24.00    --  -98.80 -19.00 -60.00  110
 24  ω   -188.00-173.00   0.50   24.00    --  -98.80   0.00 -90.00   30
;
_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      -0.0381955000
_diffrn_orient_matrix_UB_12      0.0798326000
_diffrn_orient_matrix_UB_13      -0.0203851000
_diffrn_orient_matrix_UB_21      0.0008632000
_diffrn_orient_matrix_UB_22      -0.0481961000
_diffrn_orient_matrix_UB_23      -0.0799205000
_diffrn_orient_matrix_UB_31      -0.1088565000
_diffrn_orient_matrix_UB_32      -0.0495526000
_diffrn_orient_matrix_UB_33      -0.0043129000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40074
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.935
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89375
_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    1.245
_exptl_crystal_description       needle
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         14686
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1799P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.3134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6867
_reflns_number_total             14686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ee02251a2.cif
_cod_data_source_block           ly_dcl_2
_cod_depositor_comments
'Adding full bibliography for 1559374--1559377.cif.'
_cod_database_code               1559375
_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 98.09
_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
 C22-C24
 2.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C24) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02C) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02G) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C027) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C024) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C027(H027), C22(H22)
4.b Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01G(H01C,H01D), C01I(H01E,H01F), C01L(H01G,H01H), C01N(H01I,
 H01J), C01P(H01K,H01L), C01R(H01N,H01P), C01V(H01R,H01S), C01W(H01T,H01U),
 C01X(H01V,H01W), C01Y(H01X,H01Y), C01Z(H01Z,H), C020(H02A,H02B), C022(H02C,
 H02D), C025(H02H,H02I), C026(H02J,H02K), C028(H02L,H02M), C02B(H02Q,H02R),
 C02C(H02S,H02T), C02D(H02U,H02V), C02E(H02W,H02X), C12(H12A,H12B), C15(H15A,
 H15B), C21(H21A,H21B), C16(H16A,H16B), C25(H25A,H25B), C33(H33A,H33B), C5(H5A,
 H5B), C3(H3A,H3B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C015(H015), C016(H016), C018(H018), C019(H019), C01M(H01M),
 C01O(H01O), C01Q(H01Q)
4.d Idealised Me refined as rotating group:
 C024(H02E,H02F,H02G), C02A(H02N,H02O,H02P), C02G(H02Y,HA,HB), C24(H24A,H24B,
 H24C), C2AA(H2AA,H2AB,H2AC), C0AA(H0AA,H0AB,H0AC)
;
_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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.544
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 0.68699(11) 1.11397(10) 0.66544(9) 0.0525(4) Uani 1 1 d . . . . .
S02 S 0.13418(10) 0.76321(10) 0.45002(9) 0.0510(4) Uani 1 1 d . . . . .
S03 S 0.84225(11) 0.92552(11) 0.72633(9) 0.0526(4) Uani 1 1 d . . . . .
Cl04 Cl -0.08430(12) -0.10925(11) 0.37176(10) 0.0620(5) Uani 1 1 d . . . . .
S05 S 0.19153(11) 0.50655(10) 0.46365(10) 0.0551(4) Uani 1 1 d . . . . .
S06 S 0.33011(11) 1.10271(10) 0.54823(10) 0.0566(4) Uani 1 1 d . . . . .
Cl07 Cl 1.43652(17) 0.8608(2) 0.95204(17) 0.1254(10) Uani 1 1 d . . . . .
O008 O 0.9886(3) 0.8485(3) 0.7688(3) 0.0702(13) Uani 1 1 d . . . . .
N009 N 0.3828(3) 0.7173(3) 0.5286(3) 0.0494(12) Uani 1 1 d . . . . .
O00A O 0.1691(3) 0.3298(3) 0.4589(3) 0.0759(15) Uani 1 1 d . . . . .
N00B N 0.2765(3) 0.9951(3) 0.5212(3) 0.0521(13) Uani 1 1 d . . . . .
N00C N 0.5913(4) 0.8540(3) 0.6215(3) 0.0526(13) Uani 1 1 d . . . . .
N00D N 0.4408(3) 1.0954(3) 0.5820(3) 0.0514(13) Uani 1 1 d . . . . .
C00E C 0.3356(4) 0.8520(4) 0.5245(3) 0.0481(15) Uani 1 1 d . . . . .
C00F C 0.4153(4) 0.8121(4) 0.5478(4) 0.0505(15) Uani 1 1 d . . . . .
C00G C 0.2556(4) 0.7797(4) 0.4920(3) 0.0479(15) Uani 1 1 d . . . . .
C00H C -0.0805(4) 0.2377(4) 0.3757(3) 0.0478(14) Uani 1 1 d . . . . .
C00I C 0.3460(4) 0.9491(4) 0.5382(3) 0.0449(14) Uani 1 1 d . . . . .
N00J N -0.3092(4) 0.0883(4) 0.2956(3) 0.0678(16) Uani 1 1 d . . . . .
C00K C 0.2855(4) 0.6990(4) 0.4955(4) 0.0514(16) Uani 1 1 d . . . . .
C00L C -0.0431(4) 0.1573(4) 0.3879(3) 0.0466(14) Uani 1 1 d . . . . .
C00M C 0.4388(4) 1.0051(4) 0.5718(3) 0.0464(14) Uani 1 1 d . . . . .
C00N C 0.0004(4) 0.3179(4) 0.4023(4) 0.0521(16) Uani 1 1 d . . . . .
C00O C 0.1229(4) 0.6454(4) 0.4404(3) 0.0501(15) Uani 1 1 d . . . . .
C00P C 0.0537(4) 0.1861(4) 0.4245(4) 0.0541(16) Uani 1 1 d . . . . .
N00Q N -0.2494(4) 0.3744(4) 0.3323(4) 0.083(2) Uani 1 1 d . . . . .
C00R C -0.0014(5) 0.4059(4) 0.4007(4) 0.0553(16) Uani 1 1 d . . . . .
H00R H -0.063102 0.412049 0.380597 0.066 Uiso 1 1 calc R . . . .
C00S C 0.7778(4) 1.0650(4) 0.7008(3) 0.0501(15) Uani 1 1 d . . . . .
C00T C 0.6130(4) 1.0064(4) 0.6331(3) 0.0474(14) Uani 1 1 d . . . . .
C00U C 0.2081(4) 0.6209(4) 0.4680(4) 0.0519(16) Uani 1 1 d . . . . .
C00V C 0.9187(4) 1.0350(4) 0.7588(3) 0.0489(15) Uani 1 1 d . . . . .
C00W C 0.0420(4) 0.5712(4) 0.4145(4) 0.0510(15) Uani 1 1 d . . . . .
C00X C 0.5067(4) 0.8718(4) 0.5866(3) 0.0461(14) Uani 1 1 d . . . . .
C00Y C 0.5171(4) 0.9658(4) 0.5950(3) 0.0451(14) Uani 1 1 d . . . . .
C00Z C -0.2492(5) 0.1516(4) 0.3181(4) 0.0551(16) Uani 1 1 d . . . . .
C010 C 0.7522(4) 0.9705(4) 0.6894(3) 0.0464(14) Uani 1 1 d . . . . .
C011 C -0.1760(4) 0.2347(4) 0.3458(4) 0.0537(16) Uani 1 1 d . . . . .
C012 C 0.6563(4) 0.9378(4) 0.6486(3) 0.0500(15) Uani 1 1 d . . . . .
C013 C 0.0865(4) 0.2846(4) 0.4325(4) 0.0549(16) Uani 1 1 d . . . . .
C014 C 1.0581(5) 0.9035(5) 0.8069(4) 0.0610(18) Uani 1 1 d . . . . .
C015 C -0.0873(4) 0.0652(4) 0.3714(3) 0.0492(15) Uani 1 1 d . . . . .
H015 H -0.151453 0.043502 0.346803 0.059 Uiso 1 1 calc R . . . .
C016 C 1.0133(5) 1.0568(5) 0.8023(4) 0.0578(17) Uani 1 1 d . . . . .
H016 H 1.039421 1.119343 0.817476 0.069 Uiso 1 1 calc R . . . .
C017 C 0.8723(4) 1.1031(4) 0.7413(4) 0.0539(16) Uani 1 1 d . . . . .
C018 C 0.1071(5) 0.1272(4) 0.4457(4) 0.0554(16) Uani 1 1 d . . . . .
H018 H 0.171724 0.148678 0.469533 0.067 Uiso 1 1 calc R . . . .
C019 C 0.0638(5) 0.0356(4) 0.4312(4) 0.0548(16) Uani 1 1 d . . . . .
H019 H 0.097505 -0.005311 0.446281 0.066 Uiso 1 1 calc R . . . .
C01A C 0.4436(5) 0.6462(4) 0.5103(4) 0.0621(19) Uani 1 1 d . . . . .
H01A H 0.481227 0.644211 0.553894 0.075 Uiso 1 1 calc R . . . .
H01B H 0.399100 0.587338 0.490555 0.075 Uiso 1 1 calc R . . . .
C01B C 1.1473(5) 0.8810(6) 0.8422(4) 0.0649(19) Uani 1 1 d . . . . .
C01C C -0.2152(4) 0.3126(5) 0.3383(4) 0.0614(18) Uani 1 1 d . . . . .
C01D C 1.2107(5) 0.9612(5) 0.8805(4) 0.0642(19) Uani 1 1 d . . . . .
C01E C 0.0679(4) 0.4898(4) 0.4221(4) 0.0538(16) Uani 1 1 d . . . . .
C01F C 1.0742(4) 1.0052(5) 0.8265(4) 0.0578(17) Uani 1 1 d . . . . .
C01G C 0.9124(5) 1.2050(4) 0.7632(4) 0.0649(19) Uani 1 1 d . . . . .
H01C H 0.888877 1.231445 0.726518 0.078 Uiso 1 1 calc R . . . .
H01D H 0.984958 1.216314 0.768205 0.078 Uiso 1 1 calc R . . . .
C01H C -0.0317(5) 0.0066(4) 0.3933(3) 0.0531(16) Uani 1 1 d . . . . .
C01I C -0.0556(5) 0.5817(4) 0.3788(4) 0.0606(18) Uani 1 1 d . . . . .
H01E H -0.064746 0.644515 0.396571 0.073 Uiso 1 1 calc R . . . .
H01F H -0.110424 0.542199 0.390932 0.073 Uiso 1 1 calc R . . . .
C01J C 1.1662(5) 1.0416(6) 0.8745(4) 0.067(2) Uani 1 1 d . . . . .
N01K N 1.1253(6) 1.2695(6) 0.9096(5) 0.117(3) Uani 1 1 d . . . . .
C01L C -0.0578(5) 0.5572(5) 0.2974(4) 0.0663(19) Uani 1 1 d . . . . .
H01G H -0.045610 0.495209 0.280493 0.080 Uiso 1 1 calc R . . . .
H01H H -0.003351 0.597832 0.285898 0.080 Uiso 1 1 calc R . . . .
C01M C 1.1695(6) 0.7962(7) 0.8376(5) 0.084(2) Uani 1 1 d . . . . .
H01M H 1.124433 0.743830 0.811238 0.101 Uiso 1 1 calc R . . . .
C01N C -0.1820(5) 0.6561(5) 0.2702(5) 0.073(2) Uani 1 1 d . . . . .
H01I H -0.125154 0.698669 0.263595 0.088 Uiso 1 1 calc R . . . .
H01J H -0.194288 0.676329 0.319776 0.088 Uiso 1 1 calc R . . . .
C01O C 1.2576(6) 0.7881(7) 0.8717(5) 0.084(2) Uani 1 1 d . . . . .
H01O H 1.273193 0.730895 0.869610 0.101 Uiso 1 1 calc R . . . .
C01P C -0.1557(6) 0.5632(5) 0.2564(5) 0.079(2) Uani 1 1 d . . . . .
H01K H -0.151782 0.540276 0.205499 0.095 Uiso 1 1 calc R . . . .
H01L H -0.209913 0.522596 0.268165 0.095 Uiso 1 1 calc R . . . .
C01Q C 1.3025(5) 0.9542(7) 0.9153(4) 0.079(2) Uani 1 1 d . . . . .
H01Q H 1.348034 1.006310 0.941422 0.094 Uiso 1 1 calc R . . . .
C01R C 0.4642(6) 0.6789(5) 0.3903(5) 0.079(2) Uani 1 1 d . . . . .
H01N H 0.421945 0.724279 0.402510 0.094 Uiso 1 1 calc R . . . .
H01P H 0.516109 0.700727 0.364156 0.094 Uiso 1 1 calc R . . . .
C01S C 1.1596(6) 1.2058(7) 0.9101(6) 0.094(3) Uani 1 1 d . . . . .
C01T C 1.2039(5) 1.1309(6) 0.9137(5) 0.083(2) Uani 1 1 d . . . . .
C01U C 1.3227(6) 0.8681(8) 0.9094(5) 0.089(3) Uani 1 1 d . . . . .
C01V C -0.2746(6) 0.6598(6) 0.2212(5) 0.084(2) Uani 1 1 d . . . . .
H01R H -0.261335 0.641739 0.171769 0.101 Uiso 1 1 calc R . . . .
H01S H -0.330836 0.615564 0.226527 0.101 Uiso 1 1 calc R . . . .
C01W C -0.4242(7) 0.8519(6) 0.2062(5) 0.093(3) Uani 1 1 d . . . . .
H01T H -0.437145 0.866346 0.255883 0.112 Uiso 1 1 calc R . . . .
H01U H -0.368949 0.898032 0.202433 0.112 Uiso 1 1 calc R . . . .
C01X C 0.8765(6) 1.2505(5) 0.8355(5) 0.095(3) Uani 1 1 d . . . . .
H01V H 0.803955 1.241084 0.829481 0.114 Uiso 1 1 calc R . . . .
H01W H 0.896807 1.221117 0.871142 0.114 Uiso 1 1 calc R . . . .
C01Y C -0.3925(7) 0.7562(6) 0.1856(5) 0.095(3) Uani 1 1 d . . . . .
H01X H -0.448586 0.709184 0.186714 0.114 Uiso 1 1 calc R . . . .
H01Y H -0.374634 0.743198 0.137190 0.114 Uiso 1 1 calc R . . . .
C01Z C -0.3036(6) 0.7533(6) 0.2371(5) 0.084(2) Uani 1 1 d . . . . .
H01Z H -0.246587 0.798190 0.233859 0.101 Uiso 1 1 calc R . . . .
H H -0.320246 0.770226 0.285741 0.101 Uiso 1 1 calc R . . . .
C020 C 0.6174(7) 0.7709(5) 0.6353(6) 0.098(3) Uani 1 1 d . . . . .
H02A H 0.581618 0.718342 0.597433 0.117 Uiso 1 1 calc R . . . .
H02B H 0.688384 0.773002 0.632481 0.117 Uiso 1 1 calc R . . . .
C021 C 1.2895(6) 1.1545(7) 0.9653(6) 0.100(3) Uani 1 1 d . . . . .
C022 C -0.5173(8) 0.8572(7) 0.1595(6) 0.113(3) Uani 1 1 d . . . . .
H02C H -0.506541 0.837815 0.109534 0.136 Uiso 1 1 calc R . . . .
H02D H -0.573909 0.814775 0.166447 0.136 Uiso 1 1 calc R . . . .
N023 N 1.3553(6) 1.1782(7) 1.0100(6) 0.146(4) Uani 1 1 d . . . . .
C024 C 0.6494(8) 0.5944(8) 0.4042(7) 0.134(4) Uani 1 1 d . U . . .
H02E H 0.623227 0.587360 0.355466 0.200 Uiso 1 1 calc GR . . . .
H02F H 0.692053 0.550871 0.405240 0.200 Uiso 1 1 calc GR . . . .
H02G H 0.687145 0.655415 0.424609 0.200 Uiso 1 1 calc GR . . . .
C025 C 0.5713(10) 0.5796(8) 0.4432(7) 0.138(4) Uani 1 1 d . U . . .
H02H H 0.597735 0.570590 0.487972 0.165 Uiso 1 1 calc R . . . .
H02I H 0.525694 0.523567 0.416715 0.165 Uiso 1 1 calc R . . . .
C026 C -0.5423(8) 0.9503(9) 0.1753(6) 0.124(4) Uani 1 1 d . . . . .
H02J H -0.490515 0.990780 0.161055 0.148 Uiso 1 1 calc R . . . .
H02K H -0.542714 0.973776 0.226552 0.148 Uiso 1 1 calc R . . . .
C027 C 0.5117(8) 0.6589(7) 0.4603(6) 0.113(3) Uani 1 1 d . U . . .
H027 H 0.561089 0.714081 0.485248 0.136 Uiso 1 1 calc R . . . .
C028 C 0.9187(8) 1.3520(6) 0.8620(7) 0.115(4) Uani 1 1 d . . . . .
H02L H 0.914076 1.378702 0.822279 0.138 Uiso 1 1 calc R . . . .
H02M H 0.989019 1.361142 0.880007 0.138 Uiso 1 1 calc R . . . .
C02A C -0.6455(9) 0.9521(12) 0.1362(7) 0.184(7) Uani 1 1 d . . . . .
H02N H -0.655010 0.910790 0.088748 0.276 Uiso 1 1 calc GR . . . .
H02O H -0.647275 1.013074 0.133239 0.276 Uiso 1 1 calc GR . . . .
H02P H -0.697925 0.933439 0.162494 0.276 Uiso 1 1 calc GR . . . .
C02B C 0.8690(15) 1.3705(11) 0.9848(9) 0.190(7) Uani 1 1 d . . . . .
H02Q H 0.938239 1.382324 1.006015 0.227 Uiso 1 1 calc R . . . .
H02R H 0.843991 1.304920 0.972034 0.227 Uiso 1 1 calc R . . . .
C02C C 0.4030(12) 0.5871(11) 0.3465(9) 0.188(6) Uani 1 1 d . U . . .
H02S H 0.344939 0.569565 0.369164 0.226 Uiso 1 1 calc R . . . .
H02T H 0.442922 0.539540 0.340194 0.226 Uiso 1 1 calc R . . . .
C02D C 0.8631(15) 1.4020(9) 0.9220(9) 0.185(7) Uani 1 1 d . . . . .
H02U H 0.890927 1.467053 0.935289 0.222 Uiso 1 1 calc R . . . .
H02V H 0.793207 1.393812 0.903435 0.222 Uiso 1 1 calc R . . . .
C02E C 0.3669(14) 0.6060(13) 0.2643(10) 0.196(7) Uani 1 1 d . U . . .
H02W H 0.409508 0.657790 0.255421 0.236 Uiso 1 1 calc R . . . .
H02X H 0.359743 0.551939 0.223914 0.236 Uiso 1 1 calc R . . . .
C02G C 0.2758(13) 0.6252(10) 0.2859(8) 0.175(6) Uani 1 1 d . U . . .
H02Y H 0.249871 0.661224 0.258005 0.262 Uiso 1 1 calc GR . . . .
HA H 0.285656 0.658747 0.335726 0.262 Uiso 1 1 calc GR . . . .
HB H 0.229190 0.568845 0.278816 0.262 Uiso 1 1 calc GR . . . .
C12 C 0.644(2) 0.6652(19) 0.7025(15) 0.310(13) Uani 1 1 d . U . . .
H12A H 0.601614 0.632983 0.729407 0.372 Uiso 1 1 calc R . . . .
H12B H 0.641962 0.624123 0.654985 0.372 Uiso 1 1 calc R . . . .
C15 C 0.5294(19) 0.8004(17) 0.7475(14) 0.292(12) Uani 1 1 d . U . . .
H15A H 0.475189 0.820529 0.724439 0.351 Uiso 1 1 calc R . . . .
H15B H 0.564873 0.849181 0.788272 0.351 Uiso 1 1 calc R . . . .
C21 C 0.6238(13) 1.4344(11) 1.0738(13) 0.246(11) Uani 1 1 d . . . . .
H21A H 0.639016 1.419662 1.118370 0.295 Uiso 1 1 calc R . . . .
H21B H 0.640121 1.500420 1.082968 0.295 Uiso 1 1 calc R . . . .
C22 C 0.5983(19) 0.7582(16) 0.6955(13) 0.254(11) Uani 1 1 d D U . . .
H22 H 0.658580 0.801132 0.722049 0.305 Uiso 1 1 calc R . . . .
C24 C 0.4894(16) 0.6912(18) 0.7691(12) 0.338(14) Uani 1 1 d D U . . .
H24A H 0.420955 0.685872 0.778608 0.507 Uiso 1 1 calc GR . . . .
H24B H 0.531115 0.689912 0.810592 0.507 Uiso 1 1 calc GR . . . .
H24C H 0.495302 0.640948 0.729188 0.507 Uiso 1 1 calc GR . . . .
C16 C 0.8117(17) 0.6324(14) 0.7602(12) 0.219(9) Uani 1 1 d . U . . .
H16A H 0.762270 0.585927 0.770276 0.262 Uiso 1 1 calc R . . . .
H16B H 0.833186 0.602199 0.715134 0.262 Uiso 1 1 calc R . . . .
C25 C 0.5143(14) 1.4010(12) 1.0470(10) 0.196(7) Uani 1 1 d . U . . .
H25A H 0.496898 1.335065 1.038518 0.235 Uiso 1 1 calc R . . . .
H25B H 0.498203 1.415591 1.002504 0.235 Uiso 1 1 calc R . . . .
C33 C 0.7522(14) 0.6923(11) 0.7403(10) 0.196(7) Uani 1 1 d . U . . .
H33A H 0.790818 0.722120 0.710255 0.235 Uiso 1 1 calc R . . . .
H33B H 0.750875 0.739629 0.784168 0.235 Uiso 1 1 calc R . . . .
C2AA C 0.8901(14) 0.6403(11) 0.8077(12) 0.220(8) Uani 1 1 d . U . . .
H2AA H 0.942778 0.687486 0.803605 0.330 Uiso 1 1 calc GR . . . .
H2AB H 0.913168 0.583115 0.798671 0.330 Uiso 1 1 calc GR . . . .
H2AC H 0.870890 0.655922 0.855184 0.330 Uiso 1 1 calc GR . . . .
C5 C 0.4578(18) 1.4489(16) 1.1044(14) 0.271(10) Uani 1 1 d . U . . .
H5A H 0.482251 1.514651 1.118776 0.325 Uiso 1 1 calc R . . . .
H5B H 0.463402 1.426221 1.146229 0.325 Uiso 1 1 calc R . . . .
C0AA C 0.3368(15) 1.4223(13) 1.0637(11) 0.247(9) Uani 1 1 d . U . . .
H0AA H 0.329758 1.457782 1.030358 0.371 Uiso 1 1 calc GR . . . .
H0AB H 0.292349 1.436096 1.099267 0.371 Uiso 1 1 calc GR . . . .
H0AC H 0.320543 1.358263 1.038502 0.371 Uiso 1 1 calc GR . . . .
C3 C 0.6903(13) 1.3865(12) 1.0148(10) 0.195(7) Uani 1 1 d . . . . .
H3A H 0.674394 1.320611 1.006466 0.234 Uiso 1 1 calc R . . . .
H3B H 0.673098 1.399874 0.969908 0.234 Uiso 1 1 calc R . . . .
C6 C 0.8061(13) 1.4208(12) 1.0391(9) 0.200(8) Uani 1 1 d . . . . .
H6A H 0.822842 1.486127 1.044446 0.241 Uiso 1 1 calc R . . . .
H6B H 0.822725 1.411017 1.085437 0.241 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'
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
C00T S01 C00S 88.8(3) . . ?
C00G S02 C00O 88.9(3) . . ?
C010 S03 C00V 90.6(3) . . ?
C00U S05 C01E 90.2(3) . . ?
N00B S06 N00D 100.9(2) . . ?
C00F N009 C01A 127.6(5) . . ?
C00K N009 C00F 107.3(5) . . ?
C00K N009 C01A 118.5(5) . . ?
C00I N00B S06 105.4(4) . . ?
C00X N00C C020 133.3(5) . . ?
C012 N00C C00X 106.2(5) . . ?
C012 N00C C020 120.4(5) . . ?
C00M N00D S06 105.4(4) . . ?
C00G C00E C00F 106.8(5) . . ?
C00G C00E C00I 132.2(5) . . ?
C00I C00E C00F 121.0(5) . . ?
N009 C00F C00E 108.0(5) . . ?
N009 C00F C00X 133.0(5) . . ?
C00E C00F C00X 118.9(5) . . ?
C00E C00G S02 138.8(5) . . ?
C00K C00G S02 113.5(4) . . ?
C00K C00G C00E 107.6(5) . . ?
C00N C00H C00L 108.1(5) . . ?
C011 C00H C00L 124.3(5) . . ?
C011 C00H C00N 127.6(6) . . ?
N00B C00I C00E 127.0(5) . . ?
N00B C00I C00M 114.5(5) . . ?
C00M C00I C00E 118.6(5) . . ?
N009 C00K C00G 110.2(5) . . ?
N009 C00K C00U 136.9(6) . . ?
C00G C00K C00U 112.8(5) . . ?
C00P C00L C00H 109.1(5) . . ?
C015 C00L C00H 131.9(5) . . ?
C015 C00L C00P 119.0(6) . . ?
N00D C00M C00I 113.8(5) . . ?
N00D C00M C00Y 125.8(5) . . ?
C00Y C00M C00I 120.3(5) . . ?
C00H C00N C013 106.1(5) . . ?
C00R C00N C00H 127.6(6) . . ?
C00R C00N C013 126.3(6) . . ?
C00U C00O S02 114.1(4) . . ?
C00U C00O C00W 113.2(5) . . ?
C00W C00O S02 132.5(5) . . ?
C00L C00P C013 109.1(5) . . ?
C018 C00P C00L 122.7(6) . . ?
C018 C00P C013 128.1(6) . . ?
C00N C00R C01E 135.4(6) . . ?
C010 C00S S01 114.9(4) . . ?
C010 C00S C017 112.8(5) . . ?
C017 C00S S01 132.2(5) . . ?
C00Y C00T S01 138.4(5) . . ?
C012 C00T S01 113.7(4) . . ?
C012 C00T C00Y 107.8(5) . . ?
C00K C00U S05 136.4(5) . . ?
C00O C00U S05 112.9(4) . . ?
C00O C00U C00K 110.6(5) . . ?
C016 C00V S03 126.0(5) . . ?
C017 C00V S03 111.8(4) . . ?
C017 C00V C016 122.0(6) . . ?
C00O C00W C01I 121.9(6) . . ?
C01E C00W C00O 111.3(5) . . ?
C01E C00W C01I 126.7(5) . . ?
N00C C00X C00F 131.7(5) . . ?
C00Y C00X N00C 109.6(5) . . ?
C00Y C00X C00F 118.7(5) . . ?
C00M C00Y C00T 131.2(5) . . ?
C00X C00Y C00M 122.2(5) . . ?
C00X C00Y C00T 106.4(5) . . ?
N00J C00Z C011 177.4(7) . . ?
C00S C010 S03 113.4(4) . . ?
C00S C010 C012 109.2(5) . . ?
C012 C010 S03 137.3(5) . . ?
C00H C011 C00Z 123.7(6) . . ?
C00H C011 C01C 124.8(6) . . ?
C01C C011 C00Z 111.5(5) . . ?
N00C C012 C010 136.8(6) . . ?
C00T C012 N00C 109.9(5) . . ?
C00T C012 C010 113.2(5) . . ?
O00A C013 C00N 127.0(6) . . ?
O00A C013 C00P 125.6(6) . . ?
C00P C013 C00N 107.4(5) . . ?
O008 C014 C01B 125.8(7) . . ?
O008 C014 C01F 128.3(6) . . ?
C01B C014 C01F 105.9(6) . . ?
C00L C015 C01H 117.4(5) . . ?
C01F C016 C00V 133.8(7) . . ?
C00S C017 C01G 121.7(6) . . ?
C00V C017 C00S 111.3(5) . . ?
C00V C017 C01G 127.0(5) . . ?
C00P C018 C019 119.3(6) . . ?
C018 C019 C01H 117.9(6) . . ?
C027 C01A N009 114.6(6) . . ?
C01D C01B C014 109.2(7) . . ?
C01M C01B C014 128.0(7) . . ?
C01M C01B C01D 122.7(7) . . ?
N00Q C01C C011 178.2(7) . . ?
C01B C01D C01J 109.9(6) . . ?
C01B C01D C01Q 117.8(7) . . ?
C01Q C01D C01J 132.3(7) . . ?
C00R C01E S05 125.9(5) . . ?
C00W C01E S05 112.3(5) . . ?
C00W C01E C00R 121.7(6) . . ?
C016 C01F C014 126.3(6) . . ?
C016 C01F C01J 125.2(7) . . ?
C01J C01F C014 108.5(6) . . ?
C017 C01G C01X 109.8(6) . . ?
C015 C01H Cl04 118.3(5) . . ?
C019 C01H Cl04 118.1(5) . . ?
C019 C01H C015 123.7(6) . . ?
C00W C01I C01L 111.4(5) . . ?
C01F C01J C01D 106.4(7) . . ?
C01T C01J C01D 124.6(7) . . ?
C01T C01J C01F 128.7(7) . . ?
C01I C01L C01P 115.0(6) . . ?
C01O C01M C01B 120.3(9) . . ?
C01P C01N C01V 113.8(6) . . ?
C01M C01O C01U 117.6(8) . . ?
C01N C01P C01L 116.2(6) . . ?
C01U C01Q C01D 118.1(8) . . ?
C02C C01R C027 104.4(9) . . ?
N01K C01S C01T 177.4(10) . . ?
C01J C01T C01S 124.5(7) . . ?
C01J C01T C021 122.0(8) . . ?
C01S C01T C021 113.4(8) . . ?
C01O C01U Cl07 119.0(7) . . ?
C01Q C01U Cl07 117.5(8) . . ?
C01Q C01U C01O 123.5(7) . . ?
C01Z C01V C01N 113.8(7) . . ?
C022 C01W C01Y 113.8(8) . . ?
C028 C01X C01G 112.2(8) . . ?
C01Z C01Y C01W 111.3(7) . . ?
C01V C01Z C01Y 112.7(7) . . ?
C22 C020 N00C 115.7(15) . . ?
N023 C021 C01T 175.0(11) . . ?
C026 C022 C01W 113.6(9) . . ?
C024 C025 C027 114.0(10) . . ?
C022 C026 C02A 113.2(11) . . ?
C01A C027 C01R 115.0(8) . . ?
C01A C027 C025 110.9(9) . . ?
C025 C027 C01R 112.9(9) . . ?
C01X C028 C02D 112.3(10) . . ?
C02D C02B C6 109.3(15) . . ?
C01R C02C C02E 103.8(12) . . ?
C02B C02D C028 113.8(14) . . ?
C02G C02E C02C 91.5(14) . . ?
C33 C12 C22 111(2) . . ?
C22 C15 C24 91.9(14) . . ?
C25 C21 C3 110.0(15) . . ?
C020 C22 C12 107(2) . . ?
C020 C22 C15 130(2) . . ?
C15 C22 C12 121.4(18) . . ?
C2AA C16 C33 137(2) . . ?
C21 C25 C5 106.7(18) . . ?
C16 C33 C12 127(2) . . ?
C25 C5 C0AA 103.3(18) . . ?
C6 C3 C21 112.3(13) . . ?
C02B C6 C3 111.9(13) . . ?
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 C00S 1.739(6) . ?
S01 C00T 1.725(6) . ?
S02 C00G 1.740(6) . ?
S02 C00O 1.753(6) . ?
S03 C00V 1.760(6) . ?
S03 C010 1.706(6) . ?
Cl04 C01H 1.737(6) . ?
S05 C00U 1.717(6) . ?
S05 C01E 1.762(6) . ?
S06 N00B 1.627(5) . ?
S06 N00D 1.633(5) . ?
Cl07 C01U 1.738(8) . ?
O008 C014 1.213(8) . ?
N009 C00F 1.394(7) . ?
N009 C00K 1.382(7) . ?
N009 C01A 1.465(7) . ?
O00A C013 1.219(7) . ?
N00B C00I 1.342(7) . ?
N00C C00X 1.397(7) . ?
N00C C012 1.389(7) . ?
N00C C020 1.466(8) . ?
N00D C00M 1.348(7) . ?
C00E C00F 1.434(8) . ?
C00E C00G 1.401(8) . ?
C00E C00I 1.428(8) . ?
C00F C00X 1.447(8) . ?
C00G C00K 1.385(8) . ?
C00H C00L 1.480(8) . ?
C00H C00N 1.465(8) . ?
C00H C011 1.375(8) . ?
C00I C00M 1.414(8) . ?
N00J C00Z 1.129(8) . ?
C00K C00U 1.419(8) . ?
C00L C00P 1.396(8) . ?
C00L C015 1.390(8) . ?
C00M C00Y 1.411(8) . ?
C00N C00R 1.368(8) . ?
C00N C013 1.496(8) . ?
C00O C00U 1.392(8) . ?
C00O C00W 1.407(8) . ?
C00P C013 1.474(8) . ?
C00P C018 1.374(8) . ?
N00Q C01C 1.154(8) . ?
C00R C01E 1.413(8) . ?
C00S C010 1.393(8) . ?
C00S C017 1.410(8) . ?
C00T C00Y 1.413(8) . ?
C00T C012 1.378(8) . ?
C00V C016 1.429(8) . ?
C00V C017 1.410(9) . ?
C00W C01E 1.398(9) . ?
C00W C01I 1.507(8) . ?
C00X C00Y 1.396(8) . ?
C00Z C011 1.438(8) . ?
C010 C012 1.420(8) . ?
C011 C01C 1.426(9) . ?
C014 C01B 1.485(9) . ?
C014 C01F 1.486(10) . ?
C015 C01H 1.396(8) . ?
C016 C01F 1.378(9) . ?
C017 C01G 1.509(9) . ?
C018 C019 1.383(8) . ?
C019 C01H 1.391(8) . ?
C01A C027 1.422(12) . ?
C01B C01D 1.379(10) . ?
C01B C01M 1.370(11) . ?
C01D C01J 1.491(10) . ?
C01D C01Q 1.412(9) . ?
C01F C01J 1.443(9) . ?
C01G C01X 1.552(11) . ?
C01I C01L 1.527(10) . ?
C01J C01T 1.378(11) . ?
N01K C01S 1.154(11) . ?
C01L C01P 1.531(9) . ?
C01M C01O 1.369(10) . ?
C01N C01P 1.492(10) . ?
C01N C01V 1.543(10) . ?
C01O C01U 1.385(12) . ?
C01Q C01U 1.374(12) . ?
C01R C027 1.590(13) . ?
C01R C02C 1.516(17) . ?
C01S C01T 1.400(12) . ?
C01T C021 1.414(10) . ?
C01V C01Z 1.515(10) . ?
C01W C01Y 1.563(11) . ?
C01W C022 1.531(12) . ?
C01X C028 1.511(11) . ?
C01Y C01Z 1.527(11) . ?
C020 C22 1.28(2) . ?
C021 N023 1.143(10) . ?
C022 C026 1.486(13) . ?
C024 C025 1.378(14) . ?
C025 C027 1.553(12) . ?
C026 C02A 1.557(14) . ?
C028 C02D 1.543(17) . ?
C02B C02D 1.431(18) . ?
C02B C6 1.54(2) . ?
C02C C02E 1.75(2) . ?
C02E C02G 1.392(19) . ?
C12 C22 1.68(3) . ?
C12 C33 1.54(3) . ?
C15 C22 1.53(3) . ?
C15 C24 1.85(3) . ?
C21 C25 1.50(2) . ?
C21 C3 1.62(2) . ?
C16 C33 1.43(2) . ?
C16 C2AA 1.33(2) . ?
C25 C5 1.51(2) . ?
C5 C0AA 1.71(3) . ?
C3 C6 1.576(19) . ?
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 0.000 0.000 0.000 221.4 50.3 ?
