#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:50:36 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564847.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_1564847
loop_
_publ_author_name
'Wang, Lai'
'An, Qiaoshi'
'Yan, Lu'
'Bai, Hai-Rui'
'Jiang, Mengyun'
'Mahmood, Asif'
'Yang, Can'
'Zhi, Hongfu'
'Wang, Jin-Liang'
_publ_section_title
;
 Non-fullerene acceptors with hetero-dihalogenated terminals induce
 significant difference in single crystallography and enable binary
 organic solar cells with 17.5% efficiency
;
_journal_issue                   1
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              320
_journal_page_last               333
_journal_paper_doi               10.1039/D1EE01832A
_journal_volume                  15
_journal_year                    2022
_chemical_formula_moiety         'C90 H102 Br2 Cl2 N8 O2 S5'
_chemical_formula_sum            'C90 H102 Br2 Cl2 N8 O2 S5'
_chemical_formula_weight         1718.81
_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
_audit_creation_date             2021-08-05
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                107.551(2)
_cell_angle_beta                 114.327(3)
_cell_angle_gamma                90.288(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0896(6)
_cell_length_b                   17.7032(4)
_cell_length_c                   17.9514(5)
_cell_measurement_reflns_used    11399
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.6910
_cell_measurement_theta_min      2.6070
_cell_volume                     4392.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  63.00   0.50    6.00    --   46.95 -61.00  73.00  172
  2  ω     34.00  75.00   0.50   16.00    --  103.25 -61.00  73.00   82
  3  ω     31.00 106.00   0.50   16.00    --  103.25 -94.00 150.00  150
  4  ω     37.00  87.00   0.50   16.00    --  103.25-125.00 150.00  100
  5  ω     31.00  94.00   0.50    6.00    --   46.95-125.00  90.00  126
  6  ω     50.00  99.00   0.50   16.00    --  103.25 -94.00   0.00   98
  7  ω     84.00 111.00   0.50   16.00    --  103.25-125.00  30.00   54
  8  ω     79.00 111.00   0.50   16.00    --  103.25-125.00 -90.00   64
  9  ω     53.00  81.00   0.50   16.00    --  103.25 -94.00-180.00   56
 10  ω     32.00  75.00   0.50   16.00    --  103.25-125.00-180.00   86
 11  ω     32.00 109.00   0.50   16.00    --  103.25 -77.00-180.00  154
 12  ω     49.00  86.00   0.50   16.00    --  103.25 -94.00 -60.00   74
 13  ω     31.00  87.00   0.50   16.00    --  103.25 -94.00 -30.00  112
 14  ω     33.00  98.00   0.50   16.00    --  103.25 -94.00  30.00  130
 15  ω     32.00 100.00   0.50   16.00    --  103.25 -94.00 -90.00  136
 16  ω     24.00  89.00   0.50    6.00    --   46.95-125.00 -60.00  130
 17  ω     94.00 168.00   0.50   16.00    --  103.25  30.00 -90.00  148
 18  ω    124.00 151.00   0.50   16.00    --  103.25  45.00-180.00   54
 19  ω     88.00 167.00   0.50   16.00    --  103.25  61.00-148.00  158
 20  ω    107.00 169.00   0.50   16.00    --  103.25  30.00 -60.00  124
 21  ω    107.00 145.00   0.50   16.00    --  103.25  61.00 -30.00   76
 22  ω     81.00 169.00   0.50   16.00    --  103.25  77.00  60.00  176
 23  ω     83.00 169.00   0.50   16.00    --  103.25  77.00 120.00  172
 24  ω     33.00 118.00   0.50    6.00    --   46.95  61.00-148.00  170
 25  ω    -67.00 -27.00   0.50   16.00    --  -99.00  61.00-148.00   80
 26  ω    -58.00  22.00   0.50    6.00    --  -46.95  61.00-148.00  160
 27  ω    -67.00 -26.00   0.50   16.00    --  -99.00 125.00-150.00   82
 28  ω    -83.00 -27.00   0.50   16.00    --  -99.00 144.00-112.36  112
 29  ω    -68.00 -27.00   0.50   16.00    --  -99.00  61.00  30.00   82
 30  ω    -70.00 -45.00   0.50   16.00    --  -99.00 125.00 120.00   50
 31  ω   -111.00 -33.00   0.50   16.00    --  -99.00 125.00  60.00  156
 32  ω   -112.00 -86.00   0.50   16.00    --  -99.00 125.00   0.00   52
 33  ω   -124.00 -94.00   0.50   16.00    --  -99.00 142.00  41.40   60
 34  ω   -112.00 -75.00   0.50   16.00    --  -99.00 125.00 120.00   74
 35  ω   -126.00-100.00   0.50   16.00    --  -99.00 144.00-112.36   52
 36  ω   -112.00 -81.00   0.50   16.00    --  -99.00 125.00-150.00   62
 37  ω   -116.00 -30.00   0.50    6.00    --  -46.95 -61.00  73.00  172
 38  ω   -103.00 -74.00   0.50    6.00    --  -46.95-125.00-150.00   58
 39  ω   -167.00 -86.00   0.50   16.00    --  -99.00 -47.00  37.55  162
 40  ω   -110.00 -83.00   0.50   16.00    --  -99.00 -61.00  73.00   54
 41  ω   -168.00-119.00   0.50   16.00    --  -99.00 -61.00  73.00   98
 42  ω   -160.00-113.00   0.50   16.00    --  -99.00 -46.00-179.24   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0632195000
_diffrn_orient_matrix_UB_12      0.0524109000
_diffrn_orient_matrix_UB_13      -0.0466583000
_diffrn_orient_matrix_UB_21      -0.0824517000
_diffrn_orient_matrix_UB_22      -0.0405116000
_diffrn_orient_matrix_UB_23      0.0037973000
_diffrn_orient_matrix_UB_31      0.0222837000
_diffrn_orient_matrix_UB_32      0.0642704000
_diffrn_orient_matrix_UB_33      0.0882407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58813
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         2.647
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pinkish black'
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         14286
_refine_ls_number_restraints     876
_refine_ls_restrained_S_all      9.386
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1800P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2918
_refine_ls_wR_factor_ref         0.3188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8540
_reflns_number_total             14286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ee01832a2.cif
_cod_data_source_block           tx5189a
_cod_depositor_comments
'Adding full bibliography for 1564845--1564847.cif.'
_cod_database_code               1564847
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHNOSFClBr
_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   0.564
_shelx_estimated_absorpt_t_min   0.564
_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
 C1AA-C47
 1.54 with sigma of 0.02
 C2-C1AA
 2.5 with sigma of 0.02
 C9-C11
 1.54 with sigma of 0.02
 C77-C67
 1.54 with sigma of 0.02
 C20-C02D
 1.54 with sigma of 0.02
 C77-C70
 1.54 with sigma of 0.02
 C70-C77
 1.54 with sigma of 0.02
 C70-C67
 2.5 with sigma of 0.02
 C19-C12
 2.5 with sigma of 0.02
 C19-C7
 1.54 with sigma of 0.02
 C026-C020 = C026-C4 = C026-C19
 1.54 with sigma of 0.02
 C19-C4
 1.54 with sigma of 0.02
 C7-C4
 2.5 with sigma of 0.02
 C12-C7
 1.54 with sigma of 0.01
 C3-C12
 1.54 with sigma of 0.01
 C7-C3
 2.7 with sigma of 0.02
 C8-C3
 1.54 with sigma of 0.02
 C8-C7
 3.5 with sigma of 0.02
 C15_$1-C12
 3 with sigma of 0.02
 C13-C8
 1.54 with sigma of 0.01
 C15-C12_$5
 4 with sigma of 0.02
 C3_$5-C15
 4 with sigma of 0.02
 N00B_$6-C027
 3.5 with sigma of 0.02
 C027-N00B_$6
 4 with sigma of 0.02
 C13-C10
 1.54 with sigma of 0.01
 C8-C13
 1.8 with sigma of 0.01
 C15-C2
 1.54 with sigma of 0.01
 C2-C15
 1.54 with sigma of 0.01
 C02L-C2
 1.54 with sigma of 0.01
 C2-C02L
 1.54 with sigma of 0.001
 C02L-C15
 2.5 with sigma of 0.01
 C15_$8-C3_$9
 2.5 with sigma of 0.02
 C47-C02L
 2.7 with sigma of 0.02
 C02L-C1AA
 1.54 with sigma of 0.02
 H12B_$1-H2A = C2_$1-C12
 2.7 with sigma of 0.02
 C12-C2_$1
 3 with sigma of 0.02
 C19-C3
 3.5 with sigma of 0.02
 C12_$5-C2
 3.9 with sigma of 0.02
 C15_$10-C8_$11
 3.9 with sigma of 0.02
 C4-C12
 3.9 with sigma of 0.02
 C010_$2-C15
 3.9 with sigma of 0.02
 C15-C8_$5
 3.9 with sigma of 0.02
 C15-C3_$5
 4.2 with sigma of 0.02
 C13_$5-C15
 4.2 with sigma of 0.02
 C016-C8_$6
 3 with sigma of 0.02
 C8_$6-C016
 4.2 with sigma of 0.02
 C00Z-C3_$6
 3.5 with sigma of 0.02
 C026-C19
 3.5 with sigma of 0.02
 C2_$1-C12
 4.2 with sigma of 0.02
 C2-C12_$5
 4.2 with sigma of 0.02
 C20-C1
 2.5 with sigma of 0.02
 C02I-C47_$3
 4.2 with sigma of 0.02
 C1-C6
 2.5 with sigma of 0.02
 C3-C8
 2 with sigma of 0.02
 C12-C15_$1
 3.9 with sigma of 0.02
 C15_$1-C3
 3.9 with sigma of 0.02
 C15-Br03_$11
 2.5 with sigma of 0.02
 C15_$4-Br03
 3 with sigma of 0.02
 C022-C47
 2.5 with sigma of 0.02
 Br1A-C00J
 1.8 with sigma of 0.001
 C00J-Cl5
 2.7 with sigma of 0.001
 C00K-Cl5
 1.8 with sigma of 0.001
 C00Y-Cl5
 2.7 with sigma of 0.001
 C11-C9
 1.54 with sigma of 0.01
 C9-C02I
 2.5 with sigma of 0.01
 C02I-C11
 1.54 with sigma of 0.01
 C01E-C026
 2.5 with sigma of 0.01
 C026-C4
 1.54 with sigma of 0.01
 C01E-C020
 1.54 with sigma of 0.01
 C020-C4
 2.5 with sigma of 0.01
 C020-C026
 1.54 with sigma of 0.01
 C3-C7
 2.5 with sigma of 0.01
 C47-C02I
 3.2 with sigma of 0.001
 C4-C02D_$7
 3.6 with sigma of 0.01
 C47_$3-C9
 3.8 with sigma of 0.01
3. Restrained planarity
 C00J, Cl5, C00Y, C00K
 with sigma of 0.01
4. Rigid bond restraints
 C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C026, C4, C19, C7, C12, C3, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C11, C02I, C027, C022, C01K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl12, Br03, C01T, C01U, Cl04, Br1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br1A, Cl1B, Cl5, Br02
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C01K \\sim C022 \\sim C027 \\sim C02I \\sim C11 \\sim C9: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
Br03 \\sim Cl12 \\sim C01T \\sim C01U \\sim Cl04 \\sim Br1: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Br1A \\sim Cl1B \\sim Cl5 \\sim Br02: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
6. Others
 Fixed Sof: Br02(0.5) Br03(0.5) Cl04(0.5) Br1(0.5) Cl12(0.5) Cl5(0.5)
 Br1A(0.5) Cl1B(0.5)
7.a Ternary CH refined with riding coordinates:
 C01X(H01X), C022(H022)
7.b Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01E(H01C,H01D), C01K(H01E,H01F), C01O(H01G,H01H), C01V(H01I,
 H01J), C01W(H01K,H01L), C01Z(H01M,H01O), C020(H02A,H02B), C021(H02C,H02D),
 C023(H02E,H02F), C024(H02G,H02H), C026(H02I,H02J), C027(H02K,H02L), C02A(H02M,
 H02N), C02D(H02O,H02P), C02E(H02Q,H02R), C02I(H02S,H02T), C02K(H02U,H02V),
 C02L(H02W,H02X), C11(H11A,H11B), C1AA(H1AA,H1AB), C4AA(H4AA,H4AB), C47(H47A,
 H47B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C67(H67A,H67B), C77(H77A,H77B),
 C20(H20A,H20B), C4(H4A,H4B), C3(H3A,H3B), C19(H19A,H19B), C7(H7A,H7B),
 C12(H12A,H12B), C17(H17A,H17B), C8(H8A,H8B), C13(H13A,H13B), C60(H60A,H60B)
7.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C00Z(H00Z), C010(H010), C013(H013), C01N(H01N), C01S(H01S)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C),
 C70(H70A,H70B,H70C), C10(H10A,H10B,H10C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.572
_oxdiff_exptl_absorpt_empirical_full_min 0.458
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
Br02 Br 0.20277(10) -0.24570(8) 0.01693(8) 0.1035(5) Uani 0.5 1 d . U P A 1
Br03 Br 1.00855(10) 0.37305(9) 0.99640(8) 0.0913(3) Uani 0.5 1 d D U P C .
Cl04 Cl 1.1059(3) 0.4939(2) 1.1893(2) 0.1074(6) Uani 0.5 1 d . U P B .
S005 S 0.00887(9) 0.13708(7) 0.26309(6) 0.0729(4) Uani 1 1 d . U . . .
S006 S 0.24175(10) 0.59795(7) 0.84275(7) 0.0732(4) Uani 1 1 d . U . . .
S007 S -0.15560(9) 0.30112(7) 0.33594(7) 0.0715(4) Uani 1 1 d . U . . .
S008 S -0.10440(9) 0.53598(8) 0.61524(7) 0.0756(4) Uani 1 1 d . U . . .
S009 S 0.48187(10) 0.49922(8) 0.85142(8) 0.0805(4) Uani 1 1 d . U . . .
O O 0.0614(3) 0.0090(2) 0.1849(2) 0.0932(13) Uani 1 1 d . U . . .
N00B N -0.1073(3) 0.4627(2) 0.5321(2) 0.0697(11) Uani 1 1 d . U . . .
N00C N 0.0037(3) 0.5481(2) 0.6787(2) 0.0716(11) Uani 1 1 d . U . . .
O00D O 0.6497(3) 0.4615(3) 0.9037(3) 0.1021(15) Uani 1 1 d . U . . .
N00E N 0.1037(3) 0.3028(2) 0.4684(2) 0.0716(11) Uani 1 1 d . U . . .
N00F N 0.2599(3) 0.4269(2) 0.6586(2) 0.0782(12) Uani 1 1 d . U . . .
C00G C 0.0417(3) 0.4951(3) 0.6374(3) 0.0652(12) Uani 1 1 d . U . . .
C00H C 0.1341(4) 0.4838(3) 0.6654(3) 0.0694(13) Uani 1 1 d . U . . .
C00I C -0.0246(4) 0.4467(3) 0.5516(3) 0.0677(13) Uani 1 1 d . U . . .
C00J C 0.02427(6) -0.22314(7) -0.08428(7) 0.0709(13) Uani 1 1 d D U . . .
C00K C 0.09611(6) -0.19491(7) -0.00499(10) 0.0743(14) Uani 1 1 d D U . . .
C00L C 0.1650(4) 0.4237(3) 0.6135(3) 0.0690(13) Uani 1 1 d . U . . .
C00M C 0.0976(4) 0.3714(3) 0.5300(3) 0.0689(13) Uani 1 1 d . U . . .
C00N C 0.0213(4) -0.0947(3) 0.0481(3) 0.0727(13) Uani 1 1 d . U . . .
N00O N -0.3226(4) 0.0346(3) -0.0932(3) 0.109(2) Uani 1 1 d . U . . .
C00P C 0.0054(4) -0.0256(3) 0.1082(3) 0.0789(15) Uani 1 1 d . U . . .
C00Q C -0.1238(4) -0.0618(3) -0.0278(3) 0.0739(14) Uani 1 1 d . U . . .
C00R C 0.6807(5) 0.5651(3) 1.0400(3) 0.0834(16) Uani 1 1 d . U . . .
C00S C 0.2138(4) 0.5232(3) 0.7444(3) 0.0694(13) Uani 1 1 d . U . . .
C00T C 0.2881(4) 0.4880(3) 0.7399(3) 0.0741(14) Uani 1 1 d . U . . .
C00U C 0.3703(4) 0.5187(3) 0.8149(3) 0.0761(14) Uani 1 1 d . U . . .
C00V C -0.0247(4) 0.2154(3) 0.3208(3) 0.0705(13) Uani 1 1 d . U . . .
C00W C -0.0544(4) -0.1170(3) -0.0322(3) 0.0699(13) Uani 1 1 d . U . . .
C00X C 0.0184(4) 0.2786(3) 0.4029(3) 0.0706(13) Uani 1 1 d . U . . .
C00Y C 0.10052(8) -0.13192(7) 0.06418(12) 0.0746(14) Uani 1 1 d D U . . .
H00Y H 0.1520 -0.1153 0.1175 0.089 Uiso 1 1 calc R U . . .
C00Z C 0.5965(4) 0.5884(3) 1.0271(3) 0.0841(17) Uani 1 1 d D U . . .
H00Z H 0.5961 0.6236 1.0772 0.101 Uiso 1 1 calc R U . . .
C010 C -0.0541(4) -0.1824(3) -0.0982(3) 0.0698(13) Uani 1 1 d . U . . .
H010 H -0.1053 -0.1998 -0.1518 0.084 Uiso 1 1 calc R U . . .
C011 C -0.1185(4) 0.2213(3) 0.2779(3) 0.0701(13) Uani 1 1 d . U . . .
C012 C -0.1036(4) 0.1119(3) 0.1763(3) 0.0735(14) Uani 1 1 d . U . . .
C013 C -0.1312(4) 0.0512(3) 0.0955(3) 0.0724(14) Uani 1 1 d . U . . .
H013 H -0.1919 0.0490 0.0564 0.087 Uiso 1 1 calc R U . . .
C014 C 0.0063(4) 0.3859(3) 0.5002(3) 0.0688(13) Uani 1 1 d . U . . .
C015 C -0.0844(4) -0.0069(3) 0.0624(3) 0.0745(14) Uani 1 1 d . U . . .
C016 C 0.7682(4) 0.5950(3) 1.1192(3) 0.0824(16) Uani 1 1 d D U . . .
C017 C -0.1638(4) 0.1630(3) 0.1947(3) 0.0768(14) Uani 1 1 d . U . . .
C018 C 0.1783(4) 0.2544(3) 0.4701(3) 0.0878(16) Uani 1 1 d . U . . .
H01A H 0.2347 0.2895 0.4884 0.105 Uiso 1 1 calc R U . . .
H01B H 0.1623 0.2179 0.4121 0.105 Uiso 1 1 calc R U . . .
C019 C 0.7089(5) 0.6862(4) 1.2158(4) 0.098(2) Uani 1 1 d . U . . .
C01A C 0.7813(5) 0.6522(4) 1.1983(3) 0.0885(17) Uani 1 1 d . U . . .
C01B C -0.2040(4) -0.0631(3) -0.0973(3) 0.0832(16) Uani 1 1 d . U . . .
N01C N 0.9378(4) 0.6996(4) 1.3307(3) 0.105(2) Uani 1 1 d . U . . .
C01D C -0.2669(5) -0.0076(3) -0.0916(3) 0.0909(19) Uani 1 1 d . U . . .
C01E C -0.2620(3) 0.1591(3) 0.1379(3) 0.0852(16) Uani 1 1 d D U . . .
H01C H -0.2717 0.1431 0.0780 0.102 Uiso 1 1 calc R U . . .
H01D H -0.2807 0.2114 0.1528 0.102 Uiso 1 1 calc R U . . .
N01F N 0.6543(4) 0.7174(4) 1.2346(3) 0.112(2) Uani 1 1 d . U . . .
C01G C 0.8396(4) 0.5523(3) 1.1049(3) 0.0817(15) Uani 1 1 d . U . . .
C01H C -0.0443(4) 0.3279(3) 0.4181(3) 0.0700(13) Uani 1 1 d . U . . .
C01I C 0.3551(4) 0.5792(3) 0.8781(3) 0.0769(15) Uani 1 1 d . U . . .
C01J C 0.5095(4) 0.5706(3) 0.9538(3) 0.0790(15) Uani 1 1 d . U . . .
C01K C 0.3312(7) 0.3990(7) 0.6288(6) 0.1533(5) Uani 1 1 d . U . . .
H01E H 0.3197 0.3411 0.6028 0.184 Uiso 1 1 calc R U . . .
H01F H 0.3918 0.4143 0.6775 0.184 Uiso 1 1 calc R U . . .
N01L N -0.2511(5) -0.1596(3) -0.2547(3) 0.123(2) Uani 1 1 d . U . . .
C01M C 0.7045(5) 0.5038(4) 0.9786(4) 0.0869(17) Uani 1 1 d . U . . .
C01N C 0.8521(4) 0.4435(4) 0.9890(3) 0.0853(16) Uani 1 1 d . U . . .
H01N H 0.8248 0.4058 0.9336 0.102 Uiso 1 1 calc R U . . .
C01O C 0.4337(5) 0.6687(3) 1.0372(3) 0.0859(17) Uani 1 1 d . U . . .
H01G H 0.4676 0.6514 1.0864 0.103 Uiso 1 1 calc R U . . .
H01H H 0.3705 0.6685 1.0298 0.103 Uiso 1 1 calc R U . . .
C01P C 0.8003(5) 0.4965(4) 1.0204(4) 0.0851(16) Uani 1 1 d . U . . .
C01Q C 0.4340(4) 0.6087(3) 0.9579(3) 0.0782(15) Uani 1 1 d . U . . .
C01R C 0.8681(5) 0.6769(4) 1.2700(4) 0.0930(19) Uani 1 1 d . U . . .
C01S C 0.9338(5) 0.5554(4) 1.1564(4) 0.0920(17) Uani 1 1 d . U . . .
H01S H 0.9625 0.5924 1.2121 0.110 Uiso 1 1 calc R U . . .
C01T C 0.9433(5) 0.4481(4) 1.0414(4) 0.0942(4) Uani 1 1 d . U . . .
C01U C 0.9833(5) 0.5035(4) 1.1241(4) 0.0977(4) Uani 1 1 d . U . . .
C01V C 0.4780(6) 0.8114(4) 1.1438(4) 0.109(2) Uani 1 1 d . U . . .
H01I H 0.4156 0.8201 1.1346 0.130 Uiso 1 1 calc R U . . .
H01J H 0.5010 0.7854 1.1873 0.130 Uiso 1 1 calc R U . . .
C01W C 0.4752(5) 0.7548(4) 1.0583(4) 0.0971(19) Uani 1 1 d . U . . .
H01K H 0.4389 0.7742 1.0114 0.117 Uiso 1 1 calc R U . . .
H01L H 0.5374 0.7553 1.0627 0.117 Uiso 1 1 calc R U . . .
C01X C 0.1951(6) 0.2061(4) 0.5323(4) 0.116(2) Uani 1 1 d . U . . .
H01X H 0.2205 0.2459 0.5907 0.140 Uiso 1 1 calc R U . . .
C01Y C -0.2279(5) -0.1161(4) -0.1829(4) 0.095(2) Uani 1 1 d . U . . .
C01Z C 0.5356(7) 0.8897(4) 1.1775(4) 0.124(2) Uani 1 1 d . U . . .
H01M H 0.5070 0.9189 1.1378 0.149 Uiso 1 1 calc R U . . .
H01O H 0.5951 0.8807 1.1777 0.149 Uiso 1 1 calc R U . . .
C020 C -0.3195(3) 0.0984(4) 0.1494(4) 0.137(3) Uani 1 1 d D U . . .
H02A H -0.3171 0.1182 0.2069 0.164 Uiso 1 1 calc R U . . .
H02B H -0.2951 0.0480 0.1427 0.164 Uiso 1 1 calc R U . . .
C021 C 0.1075(7) 0.1596(5) 0.5219(5) 0.130(2) Uani 1 1 d . U . . .
H02C H 0.0791 0.1208 0.4638 0.156 Uiso 1 1 calc R U . . .
H02D H 0.0646 0.1972 0.5260 0.156 Uiso 1 1 calc R U . . .
C022 C 0.3262(7) 0.4413(7) 0.5563(5) 0.1551(4) Uani 1 1 d D U . . .
H022 H 0.2653 0.4277 0.5067 0.186 Uiso 1 1 calc R U . . .
C023 C 0.2722(7) 0.1578(5) 0.5292(5) 0.150(3) Uani 1 1 d . U . . .
H02E H 0.3236 0.1936 0.5378 0.179 Uiso 1 1 calc R U . . .
H02F H 0.2931 0.1372 0.5772 0.179 Uiso 1 1 calc R U . . .
C024 C 0.1186(8) 0.1145(6) 0.5867(5) 0.151(3) Uani 1 1 d . U . . .
H02G H 0.1453 0.0668 0.5703 0.181 Uiso 1 1 calc R U . . .
H02H H 0.1635 0.1484 0.6435 0.181 Uiso 1 1 calc R U . . .
C026 C -0.4197(3) 0.0854(6) 0.0805(4) 0.2307(11) Uani 1 1 d D U . . .
H02I H -0.4268 0.1217 0.0479 0.277 Uiso 1 1 calc R U . . .
H02J H -0.4368 0.0309 0.0405 0.277 Uiso 1 1 calc R U . . .
C027 C 0.3501(6) 0.5246(6) 0.6008(6) 0.1578(4) Uani 1 1 d D U . . .
H02K H 0.4037 0.5330 0.6555 0.189 Uiso 1 1 calc R U . . .
H02L H 0.2999 0.5432 0.6145 0.189 Uiso 1 1 calc R U . . .
C02A C 0.0359(9) 0.0893(6) 0.5961(6) 0.162(3) Uani 1 1 d . U . . .
H02M H 0.0131 0.1365 0.6204 0.195 Uiso 1 1 calc R U . . .
H02N H -0.0123 0.0594 0.5393 0.195 Uiso 1 1 calc R U . . .
C02D C 0.6160(10) 1.0140(5) 1.2963(4) 0.184(3) Uani 1 1 d D U . . .
H02O H 0.5816 1.0504 1.2685 0.220 Uiso 1 1 calc R U . . .
H02P H 0.6614 0.9998 1.2739 0.220 Uiso 1 1 calc R U . . .
C02E C 0.4029(8) 0.4010(9) 0.5302(7) 0.187(3) Uani 1 1 d . U . . .
H02Q H 0.4043 0.3466 0.5315 0.224 Uiso 1 1 calc R U . . .
H02R H 0.4637 0.4321 0.5674 0.224 Uiso 1 1 calc R U . . .
C02I C 0.3712(2) 0.57755(7) 0.55741(13) 0.1600(4) Uani 1 1 d D U . . .
H02S H 0.3152 0.5819 0.5106 0.192 Uiso 1 1 calc R U . . .
H02T H 0.4137 0.5557 0.5337 0.192 Uiso 1 1 calc R U . . .
C02K C 0.3267(9) 0.0443(7) 0.4460(8) 0.225(4) Uani 1 1 d . U . . .
H02U H 0.3508 0.0240 0.4942 0.270 Uiso 1 1 calc R U . . .
H02V H 0.3760 0.0790 0.4496 0.270 Uiso 1 1 calc R U . . .
C02L C 0.29317(10) 0.3791(2) 0.26194(13) 0.297(4) Uani 1 1 d D U . . .
H02W H 0.2995 0.4361 0.2710 0.356 Uiso 1 1 calc R U . . .
H02X H 0.3453 0.3583 0.2532 0.356 Uiso 1 1 calc R U . . .
C11 C 0.4145(6) 0.6593(4) 0.6268(4) 0.1618(5) Uani 1 1 d D U . . .
H11A H 0.4673 0.6537 0.6757 0.194 Uiso 1 1 calc R U . . .
H11B H 0.3701 0.6824 0.6472 0.194 Uiso 1 1 calc R U . . .
C14 C 0.0565(11) 0.0387(8) 0.6529(7) 0.198(5) Uani 1 1 d . U . . .
H14A H 0.0947 0.0712 0.7119 0.297 Uiso 1 1 calc R U . . .
H14B H 0.0883 -0.0035 0.6346 0.297 Uiso 1 1 calc R U . . .
H14C H -0.0001 0.0160 0.6489 0.297 Uiso 1 1 calc R U . . .
C1AA C 0.2898(10) 0.3638(10) 0.3417(5) 0.267(4) Uani 1 1 d D U . . .
H1AA H 0.2323 0.3789 0.3429 0.320 Uiso 1 1 calc R U . . .
H1AB H 0.2856 0.3065 0.3303 0.320 Uiso 1 1 calc R U . . .
C4AA C 0.7439(12) 1.1245(9) 1.4165(9) 0.224(4) Uani 1 1 d . U . . .
H4AA H 0.7266 1.1534 1.3755 0.269 Uiso 1 1 calc R U . . .
H4AB H 0.7986 1.1013 1.4175 0.269 Uiso 1 1 calc R U . . .
C47 C 0.3651(2) 0.40314(7) 0.43188(13) 0.240(4) Uani 1 1 d D U . . .
H47A H 0.3590 0.4593 0.4408 0.288 Uiso 1 1 calc R U . . .
H47B H 0.4199 0.3968 0.4219 0.288 Uiso 1 1 calc R U . . .
C5 C 0.8223(11) 1.2587(9) 1.5268(8) 0.200(4) Uani 1 1 d . U . . .
H5A H 0.7929 1.2835 1.4830 0.240 Uiso 1 1 calc R U . . .
H5B H 0.8824 1.2486 1.5292 0.240 Uiso 1 1 calc R U . . .
C1 C 0.7633(12) 1.1807(7) 1.5051(8) 0.219(4) Uani 1 1 d D U . . .
H1A H 0.7950 1.1552 1.5478 0.263 Uiso 1 1 calc R U . . .
H1B H 0.7055 1.1922 1.5077 0.263 Uiso 1 1 calc R U . . .
C2 C 0.20222(10) 0.3357(2) 0.18259(13) 0.321(5) Uani 1 1 d D U . . .
H2A H 0.2074 0.2802 0.1577 0.386 Uiso 1 1 calc DR U . . .
H2B H 0.1521 0.3372 0.1995 0.386 Uiso 1 1 calc R U . . .
C6 C 0.8325(10) 1.3142(7) 1.6161(7) 0.193(5) Uani 1 1 d D U . . .
H6A H 0.8965 1.3351 1.6531 0.289 Uiso 1 1 calc R U . . .
H6B H 0.8095 1.2842 1.6419 0.289 Uiso 1 1 calc R U . . .
H6C H 0.7981 1.3576 1.6087 0.289 Uiso 1 1 calc R U . . .
C15 C 0.1835(4) 0.3793(3) 0.1161(3) 0.388(11) Uani 1 1 d D U . . .
H15A H 0.1268 0.4010 0.1065 0.583 Uiso 1 1 calc R U . . .
H15B H 0.1786 0.3421 0.0625 0.583 Uiso 1 1 calc R U . . .
H15C H 0.2332 0.4219 0.1380 0.583 Uiso 1 1 calc R U . . .
C67 C 0.2822(8) -0.0328(6) 0.3498(10) 0.263(4) Uani 1 1 d D U . . .
H67A H 0.2319 -0.0664 0.3461 0.315 Uiso 1 1 calc R U . . .
H67B H 0.2585 -0.0120 0.3020 0.315 Uiso 1 1 calc R U . . .
C9 C 0.4451(4) 0.7143(3) 0.5885(4) 0.1648(7) Uani 1 1 d D U . . .
H9A H 0.4824 0.7622 0.6343 0.247 Uiso 1 1 calc R U . . .
H9B H 0.3918 0.7281 0.5479 0.247 Uiso 1 1 calc R U . . .
H9C H 0.4804 0.6872 0.5594 0.247 Uiso 1 1 calc R U . . .
C77 C 0.3588(9) -0.0819(7) 0.3444(12) 0.301(5) Uani 1 1 d D U . . .
H77A H 0.3995 -0.0830 0.4016 0.361 Uiso 1 1 calc R U . . .
H77B H 0.3949 -0.0574 0.3235 0.361 Uiso 1 1 calc R U . . .
C20 C 0.6677(11) 1.0605(7) 1.3898(7) 0.209(4) Uani 1 1 d D U . . .
H20A H 0.6237 1.0847 1.4102 0.250 Uiso 1 1 calc R U . . .
H20B H 0.6930 1.0229 1.4200 0.250 Uiso 1 1 calc R U . . .
C70 C 0.3157(14) -0.1675(6) 0.2825(12) 0.341(10) Uani 1 1 d D U . . .
H70A H 0.3510 -0.1871 0.2506 0.512 Uiso 1 1 calc R U . . .
H70B H 0.2535 -0.1675 0.2429 0.512 Uiso 1 1 calc R U . . .
H70C H 0.3157 -0.2014 0.3153 0.512 Uiso 1 1 calc R U . . .
C4 C -0.4809(3) 0.1020(4) 0.1287(4) 0.2771(9) Uani 1 1 d D U . . .
H4A H -0.4499 0.0960 0.1853 0.333 Uiso 1 1 calc R U . . .
H4B H -0.5386 0.0655 0.0959 0.333 Uiso 1 1 calc R U . . .
C3 C -0.6895(5) 0.2643(4) 0.0066(3) 0.339(2) Uani 1 1 d D U . . .
H3A H -0.6482 0.2483 -0.0204 0.407 Uiso 1 1 calc R U . . .
H3B H -0.6918 0.3204 0.0123 0.407 Uiso 1 1 calc R U . . .
C19 C -0.4987(6) 0.1910(5) 0.1379(9) 0.2965(16) Uani 1 1 d D U . . .
H19A H -0.4727 0.2248 0.1983 0.356 Uiso 1 1 calc R U . . .
H19B H -0.4730 0.2132 0.1074 0.356 Uiso 1 1 calc R U . . .
C7 C -0.6041(6) 0.1822(3) 0.0960(6) 0.3110(13) Uani 1 1 d D U . . .
H7A H -0.6289 0.1596 0.1269 0.373 Uiso 1 1 calc R U . . .
H7B H -0.6292 0.1473 0.0361 0.373 Uiso 1 1 calc R U . . .
C12 C -0.6293(4) 0.2687(4) 0.1012(4) 0.3223(12) Uani 1 1 d D U . . .
H12A H -0.6633 0.2842 0.1359 0.387 Uiso 1 1 calc R U . . .
H12B H -0.5739 0.3074 0.1269 0.387 Uiso 1 1 calc R U . . .
C10 C -1.0110(6) 0.2022(11) -0.1980(10) 0.290(7) Uani 1 1 d D U . . .
H10A H -1.0498 0.1794 -0.1791 0.436 Uiso 1 1 calc R U . . .
H10B H -1.0213 0.1684 -0.2550 0.436 Uiso 1 1 calc R U . . .
H10C H -1.0255 0.2544 -0.1995 0.436 Uiso 1 1 calc R U . . .
C17 C 0.5511(9) 0.9405(5) 1.2653(5) 0.152(3) Uani 1 1 d . U . . .
H17A H 0.4927 0.9547 1.2647 0.182 Uiso 1 1 calc R U . . .
H17B H 0.5753 0.9105 1.3049 0.182 Uiso 1 1 calc R U . . .
C8 C -0.7953(4) 0.2191(5) -0.0768(5) 0.323(4) Uani 1 1 d D U . . .
H8A H -0.7783 0.2124 -0.1241 0.388 Uiso 1 1 calc R U . . .
H8B H -0.7934 0.1667 -0.0700 0.388 Uiso 1 1 calc R U . . .
C13 C -0.9091(4) 0.2092(10) -0.1345(7) 0.298(5) Uani 1 1 d D U . . .
H13A H -0.9196 0.1588 -0.1265 0.357 Uiso 1 1 calc R U . . .
H13B H -0.9164 0.2483 -0.0873 0.357 Uiso 1 1 calc R U . . .
C60 C 0.2471(8) 0.0897(6) 0.4477(7) 0.181(3) Uani 1 1 d . U . . .
H60A H 0.2248 0.1098 0.3993 0.218 Uiso 1 1 calc R U . . .
H60B H 0.1971 0.0527 0.4399 0.218 Uiso 1 1 calc R U . . .
Br1 Br 1.10678(12) 0.51944(10) 1.19329(10) 0.1085(4) Uani 0.5 1 d . U P B 2
Cl12 Cl 1.0155(2) 0.3755(2) 1.0062(2) 0.0914(5) Uani 0.5 1 d . U P C 2
Cl5 Cl 0.19677(4) -0.24407(5) 0.01284(9) 0.0783(8) Uani 0.5 1 d D U P A 2
Br1A Br 0.02033(8) -0.30868(5) -0.17169(5) 0.0808(4) Uani 0.5 1 d D U P D 2
Cl1B Cl 0.02059(18) -0.30866(11) -0.17241(12) 0.0780(7) Uani 0.5 1 d . U P D 3
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'
Br Br -0.6763 1.2805 '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
C00V S005 C012 90.5(2) . . ?
C00S S006 C01I 89.4(2) . . ?
C01H S007 C011 88.9(2) . . ?
N00C S008 N00B 99.1(2) . . ?
C00U S009 C01J 90.3(3) . . ?
C00I N00B S008 107.3(3) . . ?
C00G N00C S008 107.4(3) . . ?
C00M N00E C018 132.5(4) . . ?
C00X N00E C00M 106.1(4) . . ?
C00X N00E C018 120.9(4) . . ?
C00L N00F C00T 106.8(4) . . ?
C00L N00F C01K 131.8(5) . . ?
C00T N00F C01K 118.4(5) . . ?
N00C C00G C00H 128.6(4) . . ?
N00C C00G C00I 112.2(4) . . ?
C00H C00G C00I 119.2(4) . . ?
C00G C00H C00L 122.3(4) . . ?
C00G C00H C00S 131.5(4) . . ?
C00L C00H C00S 106.2(5) . . ?
N00B C00I C00G 114.0(4) . . ?
N00B C00I C014 127.6(4) . . ?
C014 C00I C00G 118.4(5) . . ?
C00K C00J C010 116.81(17) . . ?
C00K C00J Br1A 124.70(8) . . ?
C00K C00J Cl1B 124.73(11) . . ?
C010 C00J Br1A 118.49(16) . . ?
C010 C00J Cl1B 118.46(18) . . ?
C00J C00K Br02 118.75(10) . . ?
C00J C00K C00Y 126.50(9) . . ?
C00J C00K Cl5 117.38(10) . . ?
C00Y C00K Br02 114.75(9) . . ?
C00Y C00K Cl5 116.11(9) . . ?
N00F C00L C00H 109.0(4) . . ?
N00F C00L C00M 132.3(4) . . ?
C00H C00L C00M 118.6(5) . . ?
N00E C00M C00L 132.5(5) . . ?
C014 C00M N00E 108.7(4) . . ?
C014 C00M C00L 118.8(4) . . ?
C00W C00N C00P 109.2(5) . . ?
C00W C00N C00Y 123.1(4) . . ?
C00Y C00N C00P 127.7(4) . . ?
O C00P C00N 124.5(5) . . ?
O C00P C015 127.6(5) . . ?
C015 C00P C00N 107.9(4) . . ?
C015 C00Q C00W 105.7(4) . . ?
C01B C00Q C00W 124.5(4) . . ?
C01B C00Q C015 129.8(5) . . ?
C00Z C00R C016 127.6(5) . . ?
C00Z C00R C01M 128.0(5) . . ?
C01M C00R C016 104.4(5) . . ?
C00H C00S S006 138.8(4) . . ?
C00T C00S S006 113.0(3) . . ?
C00T C00S C00H 108.2(4) . . ?
C00S C00T N00F 109.8(4) . . ?
C00S C00T C00U 114.2(4) . . ?
C00U C00T N00F 136.0(5) . . ?
C00T C00U S009 137.0(4) . . ?
C00T C00U C01I 110.1(5) . . ?
C01I C00U S009 112.8(4) . . ?
C00X C00V S005 136.5(4) . . ?
C011 C00V S005 113.1(3) . . ?
C011 C00V C00X 110.4(4) . . ?
C00N C00W C00Q 109.0(4) . . ?
C010 C00W C00N 118.5(5) . . ?
C010 C00W C00Q 132.6(4) . . ?
N00E C00X C00V 136.4(5) . . ?
N00E C00X C01H 112.0(4) . . ?
C01H C00X C00V 111.6(4) . . ?
C00K C00Y C00N 114.74(19) . . ?
C00K C00Y H00Y 122.6 . . ?
C00N C00Y H00Y 122.6 . . ?
C00R C00Z H00Z 113.0 . . ?
C00R C00Z C01J 134.0(5) . . ?
C01J C00Z H00Z 113.0 . . ?
C00J C010 H010 119.9 . . ?
C00W C010 C00J 120.3(4) . . ?
C00W C010 H010 119.9 . . ?
C00V C011 S007 114.3(3) . . ?
C00V C011 C017 113.2(4) . . ?
C017 C011 S007 132.5(4) . . ?
C013 C012 S005 125.9(4) . . ?
C017 C012 S005 112.1(3) . . ?
C017 C012 C013 121.9(5) . . ?
C012 C013 H013 113.9 . . ?
C012 C013 C015 132.2(5) . . ?
C015 C013 H013 113.9 . . ?
C00M C014 C00I 122.5(4) . . ?
C00M C014 C01H 107.5(4) . . ?
C01H C014 C00I 129.8(5) . . ?
C00P C015 C00Q 108.2(4) . . ?
C013 C015 C00P 127.9(4) . . ?
C013 C015 C00Q 123.8(5) . . ?
C01A C016 C00R 126.7(6) . . ?
C01A C016 C01G 124.2(5) . . ?
C01G C016 C00R 109.0(5) . . ?
C011 C017 C01E 122.2(5) . . ?
C012 C017 C011 111.1(5) . . ?
C012 C017 C01E 126.7(4) . . ?
N00E C018 H01A 109.3 . . ?
N00E C018 H01B 109.3 . . ?
N00E C018 C01X 111.6(6) . . ?
H01A C018 H01B 108.0 . . ?
C01X C018 H01A 109.3 . . ?
C01X C018 H01B 109.3 . . ?
N01F C019 C01A 175.6(6) . . ?
C016 C01A C019 124.0(5) . . ?
C01R C01A C016 122.1(7) . . ?
C01R C01A C019 113.7(5) . . ?
C00Q C01B C01D 123.0(4) . . ?
C00Q C01B C01Y 122.6(6) . . ?
C01Y C01B C01D 114.2(5) . . ?
N00O C01D C01B 175.0(5) . . ?
C017 C01E H01C 109.8 . . ?
C017 C01E H01D 109.8 . . ?
C017 C01E C020 109.2(5) . . ?
H01C C01E H01D 108.3 . . ?
C020 C01E H01C 109.8 . . ?
C020 C01E H01D 109.8 . . ?
C01P C01G C016 108.4(5) . . ?
C01S C01G C016 133.8(5) . . ?
C01S C01G C01P 117.7(6) . . ?
C00X C01H S007 114.7(3) . . ?
C00X C01H C014 105.6(4) . . ?
C014 C01H S007 139.7(4) . . ?
C00U C01I S006 113.3(4) . . ?
C01Q C01I S006 133.6(4) . . ?
C01Q C01I C00U 113.0(5) . . ?
C00Z C01J S009 125.5(5) . . ?
C01Q C01J S009 112.7(4) . . ?
C01Q C01J C00Z 121.8(5) . . ?
N00F C01K H01E 110.1 . . ?
N00F C01K H01F 110.1 . . ?
N00F C01K C022 107.9(8) . . ?
H01E C01K H01F 108.4 . . ?
C022 C01K H01E 110.1 . . ?
C022 C01K H01F 110.1 . . ?
O00D C01M C00R 125.9(6) . . ?
O00D C01M C01P 124.8(6) . . ?
C01P C01M C00R 109.2(5) . . ?
C01P C01N H01N 120.6 . . ?
C01T C01N H01N 120.6 . . ?
C01T C01N C01P 118.8(5) . . ?
H01G C01O H01H 107.5 . . ?
C01Q C01O H01G 108.4 . . ?
C01Q C01O H01H 108.4 . . ?
C01Q C01O C01W 115.4(6) . . ?
C01W C01O H01G 108.4 . . ?
C01W C01O H01H 108.4 . . ?
C01G C01P C01M 108.9(6) . . ?
C01N C01P C01G 121.5(6) . . ?
C01N C01P C01M 129.5(5) . . ?
C01I C01Q C01J 111.0(5) . . ?
C01I C01Q C01O 123.2(6) . . ?
C01J C01Q C01O 125.6(5) . . ?
N01C C01R C01A 177.0(8) . . ?
C01G C01S H01S 120.2 . . ?
C01U C01S C01G 119.7(5) . . ?
C01U C01S H01S 120.2 . . ?
C01N C01T Br03 116.7(4) . . ?
C01N C01T C01U 120.3(7) . . ?
C01N C01T Cl12 121.2(5) . . ?
C01U C01T Br03 123.0(5) . . ?
C01U C01T Cl12 118.4(5) . . ?
Cl12 C01T Br03 4.72(11) . . ?
C01S C01U Cl04 124.1(5) . . ?
C01S C01U C01T 121.9(6) . . ?
C01S C01U Br1 115.4(5) . . ?
C01T C01U Cl04 113.7(6) . . ?
C01T C01U Br1 122.4(6) . . ?
Br1 C01U Cl04 13.44(15) . . ?
H01I C01V H01J 107.6 . . ?
C01W C01V H01I 108.7 . . ?
C01W C01V H01J 108.7 . . ?
C01Z C01V H01I 108.7 . . ?
C01Z C01V H01J 108.7 . . ?
C01Z C01V C01W 114.4(7) . . ?
C01O C01W C01V 112.2(6) . . ?
C01O C01W H01K 109.2 . . ?
C01O C01W H01L 109.2 . . ?
C01V C01W H01K 109.2 . . ?
C01V C01W H01L 109.2 . . ?
H01K C01W H01L 107.9 . . ?
C018 C01X H01X 105.6 . . ?
C021 C01X C018 115.1(6) . . ?
C021 C01X H01X 105.6 . . ?
C023 C01X C018 107.8(8) . . ?
C023 C01X H01X 105.6 . . ?
C023 C01X C021 116.2(7) . . ?
N01L C01Y C01B 177.5(8) . . ?
C01V C01Z H01M 108.4 . . ?
C01V C01Z H01O 108.4 . . ?
C01V C01Z C17 115.7(9) . . ?
H01M C01Z H01O 107.4 . . ?
C17 C01Z H01M 108.4 . . ?
C17 C01Z H01O 108.4 . . ?
C01E C020 H02A 109.9 . . ?
C01E C020 H02B 109.9 . . ?
C01E C020 C026 108.7(6) . . ?
H02A C020 H02B 108.3 . . ?
C026 C020 H02A 109.9 . . ?
C026 C020 H02B 109.9 . . ?
C01X C021 H02C 107.9 . . ?
C01X C021 H02D 107.9 . . ?
C01X C021 C024 117.7(8) . . ?
H02C C021 H02D 107.2 . . ?
C024 C021 H02C 107.9 . . ?
C024 C021 H02D 107.9 . . ?
C01K C022 H022 112.0 . . ?
C027 C022 C01K 106.4(8) . . ?
C027 C022 H022 112.0 . . ?
C027 C022 C02E 114.0(9) . . ?
C02E C022 C01K 99.7(9) . . ?
C02E C022 H022 112.0 . . ?
C01X C023 H02E 108.5 . . ?
C01X C023 H02F 108.5 . . ?
H02E C023 H02F 107.5 . . ?
C60 C023 C01X 115.1(7) . . ?
C60 C023 H02E 108.5 . . ?
C60 C023 H02F 108.5 . . ?
C021 C024 H02G 107.5 . . ?
C021 C024 H02H 107.5 . . ?
H02G C024 H02H 107.0 . . ?
C02A C024 C021 119.3(10) . . ?
C02A C024 H02G 107.5 . . ?
C02A C024 H02H 107.5 . . ?
C020 C026 H02I 110.3 . . ?
C020 C026 H02J 110.3 . . ?
H02I C026 H02J 108.5 . . ?
C4 C026 C020 107.1(5) . . ?
C4 C026 H02I 110.3 . . ?
C4 C026 H02J 110.3 . . ?
C022 C027 H02K 107.6 . . ?
C022 C027 H02L 107.6 . . ?
C022 C027 C02I 118.7(8) . . ?
H02K C027 H02L 107.1 . . ?
C02I C027 H02K 107.6 . . ?
C02I C027 H02L 107.6 . . ?
C024 C02A H02M 109.1 . . ?
C024 C02A H02N 109.1 . . ?
H02M C02A H02N 107.9 . . ?
C14 C02A C024 112.3(11) . . ?
C14 C02A H02M 109.1 . . ?
C14 C02A H02N 109.1 . . ?
H02O C02D H02P 106.7 . . ?
C20 C02D H02O 106.8 . . ?
C20 C02D H02P 106.8 . . ?
C17 C02D H02O 106.8 . . ?
C17 C02D H02P 106.8 . . ?
C17 C02D C20 122.0(10) . . ?
C022 C02E H02Q 111.8 . . ?
C022 C02E H02R 111.8 . . ?
C022 C02E C47 100.0(8) . . ?
H02Q C02E H02R 109.5 . . ?
C47 C02E H02Q 111.8 . . ?
C47 C02E H02R 111.8 . . ?
C027 C02I H02S 110.4 . . ?
C027 C02I H02T 110.4 . . ?
C027 C02I C11 106.6(5) . . ?
H02S C02I H02T 108.6 . . ?
C11 C02I H02S 110.4 . . ?
C11 C02I H02T 110.4 . . ?
H02U C02K H02V 108.7 . . ?
C67 C02K H02U 110.6 . . ?
C67 C02K H02V 110.6 . . ?
C60 C02K H02U 110.6 . . ?
C60 C02K H02V 110.6 . . ?
C60 C02K C67 105.9(9) . . ?
H02W C02L H02X 108.5 . . ?
C1AA C02L H02W 110.3 . . ?
C1AA C02L H02X 110.3 . . ?
C2 C02L H02W 110.3 . . ?
C2 C02L H02X 110.3 . . ?
C2 C02L C1AA 107.2(5) . . ?
C02I C11 H11A 109.8 . . ?
C02I C11 H11B 109.8 . . ?
C02I C11 C9 109.3(5) . . ?
H11A C11 H11B 108.3 . . ?
C9 C11 H11A 109.8 . . ?
C9 C11 H11B 109.8 . . ?
C02A C14 H14A 109.5 . . ?
C02A C14 H14B 109.5 . . ?
C02A C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C02L C1AA H1AA 107.0 . . ?
C02L C1AA H1AB 107.0 . . ?
H1AA C1AA H1AB 106.7 . . ?
C47 C1AA C02L 121.3(11) . . ?
C47 C1AA H1AA 107.0 . . ?
C47 C1AA H1AB 107.0 . . ?
H4AA C4AA H4AB 108.3 . . ?
C1 C4AA H4AA 110.0 . . ?
C1 C4AA H4AB 110.0 . . ?
C20 C4AA H4AA 110.0 . . ?
C20 C4AA H4AB 110.0 . . ?
C20 C4AA C1 108.7(15) . . ?
C02E C47 H47A 101.5 . . ?
C02E C47 H47B 101.5 . . ?
C1AA C47 C02E 141.9(8) . . ?
C1AA C47 H47A 101.5 . . ?
C1AA C47 H47B 101.5 . . ?
H47A C47 H47B 104.6 . . ?
H5A C5 H5B 108.5 . . ?
C1 C5 H5A 110.3 . . ?
C1 C5 H5B 110.3 . . ?
C1 C5 C6 107.2(13) . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
C4AA C1 C5 111.3(15) . . ?
C4AA C1 H1A 109.4 . . ?
C4AA C1 H1B 109.4 . . ?
C5 C1 H1A 109.4 . . ?
C5 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C02L C2 H2A 110.2 . . ?
C02L C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C15 C2 C02L 107.5(3) . . ?
C15 C2 H2A 110.2 . . ?
C15 C2 H2B 110.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C02K C67 H67A 110.0 . . ?
C02K C67 H67B 110.0 . . ?
H67A C67 H67B 108.3 . . ?
C77 C67 C02K 108.6(9) . . ?
C77 C67 H67A 110.0 . . ?
C77 C67 H67B 110.0 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C67 C77 H77A 109.8 . . ?
C67 C77 H77B 109.8 . . ?
C67 C77 C70 109.4(11) . . ?
H77A C77 H77B 108.2 . . ?
C70 C77 H77A 109.8 . . ?
C70 C77 H77B 109.8 . . ?
C02D C20 H20A 107.7 . . ?
C02D C20 H20B 107.7 . . ?
C4AA C20 C02D 118.4(13) . . ?
C4AA C20 H20A 107.7 . . ?
C4AA C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
C77 C70 H70A 109.5 . . ?
C77 C70 H70B 109.5 . . ?
C77 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C026 C4 H4A 110.7 . . ?
C026 C4 H4B 110.7 . . ?
C026 C4 C19 105.3(7) . . ?
H4A C4 H4B 108.8 . . ?
C19 C4 H4A 110.7 . . ?
C19 C4 H4B 110.7 . . ?
H3A C3 H3B 104.8 . . ?
C12 C3 H3A 102.2 . . ?
C12 C3 H3B 102.2 . . ?
C12 C3 C8 139.4(7) . . ?
C8 C3 H3A 102.2 . . ?
C8 C3 H3B 102.2 . . ?
C4 C19 H19A 111.3 . . ?
C4 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C7 C19 C4 102.5(6) . . ?
C7 C19 H19A 111.3 . . ?
C7 C19 H19B 111.3 . . ?
C19 C7 H7A 110.4 . . ?
C19 C7 H7B 110.4 . . ?
C19 C7 C12 106.5(6) . . ?
H7A C7 H7B 108.6 . . ?
C12 C7 H7A 110.4 . . ?
C12 C7 H7B 110.4 . . ?
C3 C12 C7 105.8(5) . . ?
C3 C12 H12A 110.6 . . ?
C3 C12 H12B 110.6 . . ?
C7 C12 H12A 110.6 . . ?
C7 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
C01Z C17 H17A 109.3 . . ?
C01Z C17 H17B 109.3 . . ?
C02D C17 C01Z 111.6(10) . . ?
C02D C17 H17A 109.3 . . ?
C02D C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C3 C8 H8A 97.4 . . ?
C3 C8 H8B 97.4 . . ?
H8A C8 H8B 103.6 . . ?
C13 C8 C3 156.0(7) . . ?
C13 C8 H8A 97.4 . . ?
C13 C8 H8B 97.4 . . ?
C10 C13 C8 171.8(14) . . ?
C10 C13 H13A 92.6 . . ?
C10 C13 H13B 92.6 . . ?
C8 C13 H13A 92.6 . . ?
C8 C13 H13B 92.6 . . ?
H13A C13 H13B 103.0 . . ?
C023 C60 C02K 113.6(8) . . ?
C023 C60 H60A 108.8 . . ?
C023 C60 H60B 108.8 . . ?
C02K C60 H60A 108.8 . . ?
C02K C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
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
Br02 C00K 1.8922(17) . ?
Br03 C01T 1.893(7) . ?
Cl04 C01U 1.874(8) . ?
S005 C00V 1.699(5) . ?
S005 C012 1.775(5) . ?
S006 C00S 1.732(4) . ?
S006 C01I 1.737(6) . ?
S007 C011 1.752(5) . ?
S007 C01H 1.732(5) . ?
S008 N00B 1.638(4) . ?
S008 N00C 1.608(4) . ?
S009 C00U 1.716(6) . ?
S009 C01J 1.759(5) . ?
O C00P 1.244(5) . ?
N00B C00I 1.286(7) . ?
N00C C00G 1.328(6) . ?
O00D C01M 1.246(6) . ?
N00E C00M 1.409(5) . ?
N00E C00X 1.346(6) . ?
N00E C018 1.474(7) . ?
N00F C00L 1.394(7) . ?
N00F C00T 1.415(5) . ?
N00F C01K 1.482(11) . ?
C00G C00H 1.398(7) . ?
C00G C00I 1.444(5) . ?
C00H C00L 1.427(7) . ?
C00H C00S 1.427(6) . ?
C00I C014 1.430(7) . ?
C00J C00K 1.3496(15) . ?
C00J C010 1.425(6) . ?
C00J Br1A 1.8010(9) . ?
C00J Cl1B 1.810(2) . ?
C00K C00Y 1.3718(18) . ?
C00K Cl5 1.7994(8) . ?
C00L C00M 1.447(6) . ?
C00M C014 1.397(7) . ?
C00N C00P 1.470(7) . ?
C00N C00W 1.387(6) . ?
C00N C00Y 1.400(6) . ?
N00O C01D 1.165(9) . ?
C00P C015 1.436(8) . ?
C00Q C00W 1.499(8) . ?
C00Q C015 1.473(6) . ?
C00Q C01B 1.371(7) . ?
C00R C00Z 1.364(9) . ?
C00R C016 1.475(7) . ?
C00R C01M 1.472(9) . ?
C00S C00T 1.370(8) . ?
C00T C00U 1.393(7) . ?
C00U C01I 1.413(7) . ?
C00V C00X 1.436(5) . ?
C00V C011 1.406(7) . ?
C00W C010 1.386(6) . ?
C00X C01H 1.395(7) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C01J 1.421(7) . ?
C010 H010 0.9300 . ?
C011 C017 1.412(6) . ?
C012 C013 1.408(6) . ?
C012 C017 1.399(8) . ?
C013 H013 0.9300 . ?
C013 C015 1.408(7) . ?
C014 C01H 1.406(5) . ?
C016 C01A 1.404(8) . ?
C016 C01G 1.446(9) . ?
C017 C01E 1.473(7) . ?
C018 H01A 0.9700 . ?
C018 H01B 0.9700 . ?
C018 C01X 1.545(10) . ?
C019 C01A 1.419(11) . ?
C019 N01F 1.153(10) . ?
C01A C01R 1.404(8) . ?
C01B C01D 1.427(9) . ?
C01B C01Y 1.424(7) . ?
N01C C01R 1.154(8) . ?
C01E H01C 0.9700 . ?
C01E H01D 0.9700 . ?
C01E C020 1.527(7) . ?
C01G C01P 1.406(7) . ?
C01G C01S 1.404(9) . ?
C01I C01Q 1.407(7) . ?
C01J C01Q 1.409(9) . ?
C01K H01E 0.9700 . ?
C01K H01F 0.9700 . ?
C01K C022 1.664(16) . ?
N01L C01Y 1.181(7) . ?
C01M C01P 1.437(9) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.403(10) . ?
C01N C01T 1.364(9) . ?
C01O H01G 0.9700 . ?
C01O H01H 0.9700 . ?
C01O C01Q 1.499(7) . ?
C01O C01W 1.531(9) . ?
C01S H01S 0.9300 . ?
C01S C01U 1.370(10) . ?
C01T C01U 1.382(8) . ?
C01T Cl12 1.879(8) . ?
C01U Br1 1.822(7) . ?
C01V H01I 0.9700 . ?
C01V H01J 0.9700 . ?
C01V C01W 1.541(9) . ?
C01V C01Z 1.470(11) . ?
C01W H01K 0.9700 . ?
C01W H01L 0.9700 . ?
C01X H01X 0.9800 . ?
C01X C021 1.541(14) . ?
C01X C023 1.520(13) . ?
C01Z H01M 0.9700 . ?
C01Z H01O 0.9700 . ?
C01Z C17 1.475(11) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C026 1.538(6) . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C021 C024 1.553(13) . ?
C022 H022 0.9800 . ?
C022 C027 1.412(14) . ?
C022 C02E 1.591(16) . ?
C023 H02E 0.9700 . ?
C023 H02F 0.9700 . ?
C023 C60 1.485(11) . ?
C024 H02G 0.9700 . ?
C024 H02H 0.9700 . ?
C024 C02A 1.492(17) . ?
C026 H02I 0.9700 . ?
C026 H02J 0.9700 . ?
C026 C4 1.534(7) . ?
C027 H02K 0.9700 . ?
C027 H02L 0.9700 . ?
C027 C02I 1.502(13) . ?
C02A H02M 0.9700 . ?
C02A H02N 0.9700 . ?
C02A C14 1.491(16) . ?
C02D H02O 0.9700 . ?
C02D H02P 0.9700 . ?
C02D C20 1.482(10) . ?
C02D C17 1.471(15) . ?
C02E H02Q 0.9700 . ?
C02E H02R 0.9700 . ?
C02E C47 1.626(13) . ?
C02I H02S 0.9700 . ?
C02I H02T 0.9700 . ?
C02I C11 1.523(5) . ?
C02K H02U 0.9700 . ?
C02K H02V 0.9700 . ?
C02K C67 1.705(15) . ?
C02K C60 1.521(16) . ?
C02L H02W 0.9700 . ?
C02L H02X 0.9700 . ?
C02L C1AA 1.557(12) . ?
C02L C2 1.5401(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C9 1.529(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C47 1.507(9) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4AA C1 1.501(19) . ?
C4AA C20 1.48(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C1 1.523(19) . ?
C5 C6 1.546(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C15 1.539(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C77 1.530(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C70 1.533(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C19 1.574(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C12 1.546(7) . ?
C3 C8 1.717(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C7 1.530(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C12 1.571(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C13 1.541(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C13 1.667(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br02 C00K C00Y C00N -179.6(3) . . . . ?
Br03 C01T C01U Cl04 -3.0(9) . . . . ?
Br03 C01T C01U C01S -177.6(6) . . . . ?
Br03 C01T C01U Br1 8.7(10) . . . . ?
S005 C00V C00X N00E 0.7(12) . . . . ?
S005 C00V C00X C01H 180.0(5) . . . . ?
S005 C00V C011 S007 179.7(3) . . . . ?
S005 C00V C011 C017 -2.5(7) . . . . ?
S005 C012 C013 C015 4.2(10) . . . . ?
S005 C012 C017 C011 -0.1(7) . . . . ?
S005 C012 C017 C01E -179.4(5) . . . . ?
S006 C00S C00T N00F 179.1(4) . . . . ?
S006 C00S C00T C00U 0.5(7) . . . . ?
S006 C01I C01Q C01J 177.1(5) . . . . ?
S006 C01I C01Q C01O 1.0(10) . . . . ?
S007 C011 C017 C012 178.9(5) . . . . ?
S007 C011 C017 C01E -1.8(10) . . . . ?
S008 N00B C00I C00G 1.1(6) . . . . ?
S008 N00B C00I C014 178.3(5) . . . . ?
S008 N00C C00G C00H 178.5(5) . . . . ?
S008 N00C C00G C00I 0.7(6) . . . . ?
S009 C00U C01I S006 -178.6(3) . . . . ?
S009 C00U C01I C01Q -1.6(7) . . . . ?
S009 C01J C01Q C01I 0.2(7) . . . . ?
S009 C01J C01Q C01O 176.2(5) . . . . ?
O C00P C015 C00Q 177.6(6) . . . . ?
O C00P C015 C013 -4.5(11) . . . . ?
N00B S008 N00C C00G -0.1(4) . . . . ?
N00B C00I C014 C00M -176.7(6) . . . . ?
N00B C00I C014 C01H -1.7(10) . . . . ?
N00C S008 N00B C00I -0.6(4) . . . . ?
N00C C00G C00H C00L 179.8(6) . . . . ?
N00C C00G C00H C00S 0.7(10) . . . . ?
N00C C00G C00I N00B -1.3(7) . . . . ?
N00C C00G C00I C014 -178.7(5) . . . . ?
O00D C01M C01P C01G -178.3(7) . . . . ?
O00D C01M C01P C01N 0.2(12) . . . . ?
N00E C00M C014 C00I 173.8(5) . . . . ?
N00E C00M C014 C01H -2.1(6) . . . . ?
N00E C00X C01H S007 179.3(4) . . . . ?
N00E C00X C01H C014 -1.1(7) . . . . ?
N00E C018 C01X C021 48.1(6) . . . . ?
N00E C018 C01X C023 179.6(5) . . . . ?
N00F C00L C00M N00E 4.9(11) . . . . ?
N00F C00L C00M C014 -177.1(6) . . . . ?
N00F C00T C00U S009 -1.2(13) . . . . ?
N00F C00T C00U C01I -177.5(7) . . . . ?
N00F C01K C022 C027 63.9(9) . . . . ?
N00F C01K C022 C02E -177.4(7) . . . . ?
C00G C00H C00L N00F -179.9(5) . . . . ?
C00G C00H C00L C00M -1.8(8) . . . . ?
C00G C00H C00S S006 1.8(11) . . . . ?
C00G C00H C00S C00T 178.8(6) . . . . ?
C00G C00I C014 C00M 0.4(8) . . . . ?
C00G C00I C014 C01H 175.3(6) . . . . ?
C00H C00G C00I N00B -179.3(5) . . . . ?
C00H C00G C00I C014 3.2(8) . . . . ?
C00H C00L C00M N00E -172.7(6) . . . . ?
C00H C00L C00M C014 5.3(8) . . . . ?
C00H C00S C00T N00F 1.2(7) . . . . ?
C00H C00S C00T C00U -177.4(5) . . . . ?
C00I C00G C00H C00L -2.5(8) . . . . ?
C00I C00G C00H C00S 178.4(6) . . . . ?
C00I C014 C01H S007 5.8(11) . . . . ?
C00I C014 C01H C00X -173.5(6) . . . . ?
C00J C00K C00Y C00N -0.2(3) . . . . ?
C00K C00J C010 C00W 0.2(6) . . . . ?
C00L N00F C00T C00S -1.5(7) . . . . ?
C00L N00F C00T C00U 176.6(7) . . . . ?
C00L N00F C01K C022 55.6(10) . . . . ?
C00L C00H C00S S006 -177.4(5) . . . . ?
C00L C00H C00S C00T -0.4(7) . . . . ?
C00L C00M C014 C00I -4.7(8) . . . . ?
C00L C00M C014 C01H 179.4(5) . . . . ?
C00M N00E C00X C00V 179.1(7) . . . . ?
C00M N00E C00X C01H -0.1(6) . . . . ?
C00M N00E C018 C01X 70.2(8) . . . . ?
C00M C014 C01H S007 -178.7(6) . . . . ?
C00M C014 C01H C00X 2.0(6) . . . . ?
C00N C00P C015 C00Q -2.4(7) . . . . ?
C00N C00P C015 C013 175.5(6) . . . . ?
C00N C00W C010 C00J -2.8(8) . . . . ?
C00P C00N C00W C00Q 0.5(7) . . . . ?
C00P C00N C00W C010 -178.7(5) . . . . ?
C00P C00N C00Y C00K -179.2(5) . . . . ?
C00Q C00W C010 C00J 178.2(5) . . . . ?
C00R C00Z C01J S009 6.7(11) . . . . ?
C00R C00Z C01J C01Q -175.3(7) . . . . ?
C00R C016 C01A C019 4.8(11) . . . . ?
C00R C016 C01A C01R -179.7(7) . . . . ?
C00R C016 C01G C01P -0.4(7) . . . . ?
C00R C016 C01G C01S -179.7(7) . . . . ?
C00R C01M C01P C01G -2.0(8) . . . . ?
C00R C01M C01P C01N 176.5(7) . . . . ?
C00S S006 C01I C00U 1.4(5) . . . . ?
C00S S006 C01I C01Q -174.7(7) . . . . ?
C00S C00H C00L N00F -0.6(6) . . . . ?
C00S C00H C00L C00M 177.5(5) . . . . ?
C00S C00T C00U S009 176.8(6) . . . . ?
C00S C00T C00U C01I 0.6(8) . . . . ?
C00T N00F C00L C00H 1.3(6) . . . . ?
C00T N00F C00L C00M -176.5(6) . . . . ?
C00T N00F C01K C022 -101.6(7) . . . . ?
C00T C00U C01I S006 -1.4(7) . . . . ?
C00T C00U C01I C01Q 175.6(6) . . . . ?
C00U S009 C01J C00Z 177.3(6) . . . . ?
C00U S009 C01J C01Q -1.0(5) . . . . ?
C00U C01I C01Q C01J 0.9(8) . . . . ?
C00U C01I C01Q C01O -175.2(6) . . . . ?
C00V S005 C012 C013 175.4(6) . . . . ?
C00V S005 C012 C017 -1.1(5) . . . . ?
C00V C00X C01H S007 -0.2(7) . . . . ?
C00V C00X C01H C014 179.4(5) . . . . ?
C00V C011 C017 C012 1.6(7) . . . . ?
C00V C011 C017 C01E -179.0(5) . . . . ?
C00W C00N C00P O -178.8(6) . . . . ?
C00W C00N C00P C015 1.2(7) . . . . ?
C00W C00N C00Y C00K -2.7(7) . . . . ?
C00W C00Q C015 C00P 2.6(7) . . . . ?
C00W C00Q C015 C013 -175.3(6) . . . . ?
C00W C00Q C01B C01D -177.4(6) . . . . ?
C00W C00Q C01B C01Y -2.5(11) . . . . ?
C00X N00E C00M C00L 179.6(6) . . . . ?
C00X N00E C00M C014 1.4(6) . . . . ?
C00X N00E C018 C01X -101.3(6) . . . . ?
C00X C00V C011 S007 -0.8(6) . . . . ?
C00X C00V C011 C017 177.0(5) . . . . ?
C00Y C00N C00P O -2.0(10) . . . . ?
C00Y C00N C00P C015 178.1(5) . . . . ?
C00Y C00N C00W C00Q -176.6(5) . . . . ?
C00Y C00N C00W C010 4.2(9) . . . . ?
C00Z C00R C016 C01A 2.1(11) . . . . ?
C00Z C00R C016 C01G 178.6(7) . . . . ?
C00Z C00R C01M O00D -1.5(12) . . . . ?
C00Z C00R C01M C01P -177.7(7) . . . . ?
C00Z C01J C01Q C01I -178.1(6) . . . . ?
C00Z C01J C01Q C01O -2.1(10) . . . . ?
C010 C00J C00K Br02 -179.2(3) . . . . ?
C010 C00J C00K C00Y 1.5(3) . . . . ?
C010 C00J C00K Cl5 -178.5(3) . . . . ?
C011 S007 C01H C00X -0.2(5) . . . . ?
C011 S007 C01H C014 -179.5(7) . . . . ?
C011 C00V C00X N00E -178.7(6) . . . . ?
C011 C00V C00X C01H 0.6(7) . . . . ?
C011 C017 C01E C020 -95.3(6) . . . . ?
C012 S005 C00V C00X -177.3(7) . . . . ?
C012 S005 C00V C011 2.1(5) . . . . ?
C012 C013 C015 C00P 7.6(11) . . . . ?
C012 C013 C015 C00Q -174.8(6) . . . . ?
C012 C017 C01E C020 83.9(7) . . . . ?
C013 C012 C017 C011 -176.8(6) . . . . ?
C013 C012 C017 C01E 3.9(10) . . . . ?
C015 C00Q C00W C00N -1.9(7) . . . . ?
C015 C00Q C00W C010 177.1(6) . . . . ?
C015 C00Q C01B C01D -1.0(11) . . . . ?
C015 C00Q C01B C01Y 173.8(7) . . . . ?
C016 C00R C00Z C01J 173.6(7) . . . . ?
C016 C00R C01M O00D 177.9(7) . . . . ?
C016 C00R C01M C01P 1.7(7) . . . . ?
C016 C01G C01P C01M 1.5(8) . . . . ?
C016 C01G C01P C01N -177.1(6) . . . . ?
C016 C01G C01S C01U 177.6(7) . . . . ?
C017 C012 C013 C015 -179.6(6) . . . . ?
C017 C01E C020 C026 -171.7(5) . . . . ?
C018 N00E C00M C00L 7.1(11) . . . . ?
C018 N00E C00M C014 -171.1(6) . . . . ?
C018 N00E C00X C00V -7.3(10) . . . . ?
C018 N00E C00X C01H 173.4(5) . . . . ?
C018 C01X C021 C024 -175.8(7) . . . . ?
C018 C01X C023 C60 -71.4(11) . . . . ?
C01A C016 C01G C01P 176.2(6) . . . . ?
C01A C016 C01G C01S -3.0(12) . . . . ?
C01B C00Q C00W C00N 175.2(6) . . . . ?
C01B C00Q C00W C010 -5.8(11) . . . . ?
C01B C00Q C015 C00P -174.2(7) . . . . ?
C01B C00Q C015 C013 7.8(11) . . . . ?
C01E C020 C026 C4 -125.2(7) . . . . ?
C01G C016 C01A C019 -171.2(7) . . . . ?
C01G C016 C01A C01R 4.3(11) . . . . ?
C01G C01S C01U Cl04 -173.5(6) . . . . ?
C01G C01S C01U C01T 0.6(11) . . . . ?
C01G C01S C01U Br1 174.7(5) . . . . ?
C01H S007 C011 C00V 0.6(5) . . . . ?
C01H S007 C011 C017 -176.7(6) . . . . ?
C01I S006 C00S C00H 175.8(7) . . . . ?
C01I S006 C00S C00T -1.1(5) . . . . ?
C01J S009 C00U C00T -174.7(7) . . . . ?
C01J S009 C00U C01I 1.5(5) . . . . ?
C01K N00F C00L C00H -157.9(8) . . . . ?
C01K N00F C00L C00M 24.3(12) . . . . ?
C01K N00F C00T C00S 160.9(7) . . . . ?
C01K N00F C00T C00U -21.0(11) . . . . ?
C01K C022 C027 C02I 167.3(6) . . . . ?
C01K C022 C02E C47 152.5(7) . . . . ?
C01M C00R C00Z C01J -7.2(13) . . . . ?
C01M C00R C016 C01A -177.3(6) . . . . ?
C01M C00R C016 C01G -0.7(7) . . . . ?
C01N C01T C01U Cl04 174.5(6) . . . . ?
C01N C01T C01U C01S -0.1(12) . . . . ?
C01N C01T C01U Br1 -173.9(6) . . . . ?
C01P C01G C01S C01U -1.6(10) . . . . ?
C01P C01N C01T Br03 178.4(5) . . . . ?
C01P C01N C01T C01U 0.8(11) . . . . ?
C01P C01N C01T Cl12 176.6(5) . . . . ?
C01Q C01O C01W C01V -176.3(6) . . . . ?
C01S C01G C01P C01M -179.1(6) . . . . ?
C01S C01G C01P C01N 2.2(10) . . . . ?
C01T C01N C01P C01G -1.9(10) . . . . ?
C01T C01N C01P C01M 179.8(7) . . . . ?
C01V C01Z C17 C02D 174.8(9) . . . . ?
C01W C01O C01Q C01I -102.8(7) . . . . ?
C01W C01O C01Q C01J 81.7(8) . . . . ?
C01W C01V C01Z C17 -171.1(8) . . . . ?
C01X C021 C024 C02A 162.4(8) . . . . ?
C01X C023 C60 C02K 178.4(11) . . . . ?
C01Z C01V C01W C01O 166.7(6) . . . . ?
C020 C026 C4 C19 97.3(7) . . . . ?
C021 C01X C023 C60 59.5(12) . . . . ?
C021 C024 C02A C14 173.4(8) . . . . ?
C022 C027 C02I C11 -167.7(7) . . . . ?
C022 C02E C47 C1AA -72.9(16) . . . . ?
C023 C01X C021 C024 56.8(9) . . . . ?
C026 C4 C19 C7 124.3(9) . . . . ?
C027 C022 C02E C47 -94.6(9) . . . . ?
C027 C02I C11 C9 175.3(6) . . . . ?
C02E C022 C027 C02I 58.5(11) . . . . ?
C02K C67 C77 C70 155.6(16) . . . . ?
C02L C1AA C47 C02E -169.4(9) . . . . ?
C1AA C02L C2 C15 154.2(8) . . . . ?
C1 C4AA C20 C02D 160.4(14) . . . . ?
C2 C02L C1AA C47 -175.3(10) . . . . ?
C6 C5 C1 C4AA 176.2(13) . . . . ?
C67 C02K C60 C023 177.7(12) . . . . ?
C20 C02D C17 C01Z -158.5(13) . . . . ?
C20 C4AA C1 C5 -165.1(13) . . . . ?
C4 C19 C7 C12 -179.5(8) . . . . ?
C19 C7 C12 C3 122.2(9) . . . . ?
C12 C3 C8 C13 86(2) . . . . ?
C17 C02D C20 C4AA 168.8(14) . . . . ?
C8 C3 C12 C7 65.8(10) . . . . ?
C60 C02K C67 C77 -179.2(14) . . . . ?
Cl12 C01T C01U Cl04 -1.5(8) . . . . ?
Cl12 C01T C01U C01S -176.1(6) . . . . ?
Cl12 C01T C01U Br1 10.2(9) . . . . ?
Cl5 C00K C00Y C00N 179.7(3) . . . . ?
Br1A C00J C00K C00Y -177.43(15) . . . . ?
Br1A C00J C00K Cl5 2.64(18) . . . . ?
Br1A C00J C010 C00W 179.1(4) . . . . ?
Cl1B C00J C00K C00Y -177.90(16) . . . . ?
Cl1B C00J C010 C00W 179.6(4) . . . . ?
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 0.441 0.717 0.396 187.2 38.8 ?
2 0.259 0.071 0.815 13.4 1.4 ?
3 0.559 0.283 0.604 187.2 40.9 ?
4 0.741 0.929 0.185 13.4 1.4 ?
