#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:31:11 +0100 (Sun 04 de Feb de 2024) $
#$Revision: 289414 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/04/1570417.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_1570417
loop_
_publ_author_name
'Cheng, Qiuhong'
'Hao, Aiyou'
'Xing, Pengyao'
_publ_section_title
;
 Selective chiral dimerization and folding driven by arene-perfluoroarene
 force.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              618
_journal_page_last               628
_journal_paper_doi               10.1039/d3sc05212e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C H Cl3, 2(C36 H28 F7 N3 O2)'
_chemical_formula_sum            'C73 H57 Cl3 F14 N6 O4'
_chemical_formula_weight         1454.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-03-03 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.301(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8294(3)
_cell_length_b                   9.44580(10)
_cell_length_c                   31.1842(5)
_cell_measurement_reflns_used    14555
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.4910
_cell_measurement_theta_min      2.8270
_cell_volume                     6724.53(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00 107.00   1.00    0.76    --   48.42  20.00-146.00   70
  2  ω     90.00 121.00   1.00    0.76    --   48.42 155.00  84.00   31
  3  ω   -155.00 -78.00   1.00    6.90    --  -91.75-120.00-156.00   77
  4  ω   -163.00 -84.00   1.00    6.90    --  -91.75 -20.00  46.00   79
  5  ω    120.00 170.00   1.00    6.90    --  106.65 107.00  26.00   50
  6  ω    -24.00  22.00   1.00    0.76    --  -48.42  19.00 -60.00   46
  7  ω    -66.00 -22.00   1.00    6.90    --  -91.75  57.00 150.00   44
  8  ω    -60.00 -19.00   1.00    6.90    --  -91.75  57.00 120.00   41
  9  ω    -66.00 -22.00   1.00    6.90    --  -91.75  57.00-150.00   44
 10  ω     39.00  66.00   1.00    6.90    --  106.65 -57.00-150.00   27
 11  ω     39.00 100.00   1.00    6.90    --  106.65 -99.00 -60.00   61
 12  ω     34.00 111.00   1.00    6.90    --  106.65-125.00-120.00   77
 13  ω     72.00 106.00   1.00    6.90    --  106.65 -99.00-120.00   34
 14  ω     34.00  67.00   1.00    6.90    --  106.65 -99.00-120.00   33
 15  ω    -80.00 -54.00   1.00    6.90    --  -91.75-155.00  46.00   26
 16  ω    -22.00  27.00   1.00    1.00    --  -48.42  19.00-120.00   49
 17  ω    -21.00  21.00   1.00    1.00    --   48.42 -19.00-120.00   42
 18  ω     75.00 100.00   1.00    1.00    --   48.42 155.00  84.00   25
 19  ω    -47.00 -19.00   1.00    6.90    --  -91.75 125.00 -90.00   28
 20  ω   -111.00 -85.00   1.00    6.90    --  -91.75 -57.00 120.00   26
 21  ω   -160.00-135.00   1.00    6.90    --  -91.75 -57.00 120.00   25
 22  ω     34.00  59.00   1.00    6.90    --  106.65 -57.00  90.00   25
 23  ω     80.00 105.00   1.00    6.90    --  106.65 -77.00-150.00   25
 24  ω     37.00  63.00   1.00    6.90    --  106.65 -77.00-150.00   26
 25  ω     40.00  66.00   1.00    6.90    --  106.65 -57.00 -90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0276888000
_diffrn_orient_matrix_UB_12      -0.0282086000
_diffrn_orient_matrix_UB_13      0.0441357000
_diffrn_orient_matrix_UB_21      -0.0609795000
_diffrn_orient_matrix_UB_22      0.0342261000
_diffrn_orient_matrix_UB_23      -0.0186551000
_diffrn_orient_matrix_UB_31      -0.0083218000
_diffrn_orient_matrix_UB_32      -0.1569758000
_diffrn_orient_matrix_UB_33      -0.0119827000
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            47775
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.560
_diffrn_reflns_theta_min         2.834
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       needle
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.672
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.708
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         13104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.708
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.1282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3922
_refine_ls_wR_factor_ref         0.4079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10458
_reflns_number_total             13104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05212e2.cif
_cod_data_source_block           20220917ba_auto
_cod_depositor_comments
'Adding full bibliography for 1570414--1570417.cif.'
_cod_database_code               1570417
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CNOF
_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   0.980
_shelx_estimated_absorpt_t_min   0.941
_reflns_odcompleteness_completeness 98.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C69(H69), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C66(H66A,H66B), C65(H65A,H65B), C17(H17A,H17B), C25(H25A,
 H25B), C26(H26A,H26B), C73(H73A,H73B), C18(H18A,H18B), C24(H24A,H24B),
 C64(H64A,H64B), C74(H74A,H74B), C72(H72A,H72B)
2.c Aromatic/amide H refined with riding coordinates:
 N67(H67), N19(H19), N15(H15), N22(H22), N70(H70), N63(H63), C43(H43),
 C44(H44), C32(H32), C45(H45), C42(H42), C33(H33), C39(H39), C37(H37), C81(H81),
  C91(H91), C80(H80), C38(H38), C90(H90), C92(H92), C87(H87), C93(H93),
 C85(H85), C86(H86)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C76(H76A,H76B,H76C)
;
_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 1.422
_oxdiff_exptl_absorpt_empirical_full_min 0.664
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
Cl1 Cl 0.17137(11) 1.2665(2) 0.24883(7) 0.0895(6) Uani 1 1 d . . . . .
Cl4 Cl 0.06946(10) 1.1197(2) 0.28030(8) 0.0850(6) Uani 1 1 d . . . . .
Cl3 Cl 0.11595(12) 1.0447(3) 0.19873(7) 0.0982(7) Uani 1 1 d . . . . .
F46 F 0.10019(14) 0.4456(3) 0.40808(12) 0.0577(9) Uani 1 1 d . . . . .
F48 F 0.03401(14) 0.8380(4) 0.48579(11) 0.0587(8) Uani 1 1 d . . . . .
F50 F -0.19922(13) 0.4772(3) 0.47357(12) 0.0564(8) Uani 1 1 d . . . . .
F47 F -0.07309(14) 0.8501(4) 0.50882(11) 0.0580(8) Uani 1 1 d . . . . .
F51 F -0.11323(15) 0.3371(3) 0.43509(14) 0.0623(9) Uani 1 1 d . . . . .
F49 F -0.17850(14) 0.7318(4) 0.51105(12) 0.0586(8) Uani 1 1 d . . . . .
F52 F -0.00367(16) 0.3218(3) 0.41327(13) 0.0617(9) Uani 1 1 d . . . . .
O77 O 0.30627(16) 0.1290(3) 0.41673(12) 0.0445(8) Uani 1 1 d . . . . .
F101 F 0.47849(15) -0.2821(3) 0.41492(13) 0.0636(9) Uani 1 1 d . . . . .
O29 O 0.23318(14) 0.6206(3) 0.39390(12) 0.0429(8) Uani 1 1 d . . . . .
F95 F 0.68841(16) -0.2836(4) 0.42749(13) 0.0651(9) Uani 1 1 d . . . . .
F94 F 0.63155(16) 0.1992(5) 0.47613(15) 0.0795(12) Uani 1 1 d . . . . .
O27 O 0.20708(18) 0.8970(4) 0.31010(15) 0.0587(10) Uani 1 1 d . . . . .
N67 N 0.28369(16) 0.3602(4) 0.42569(13) 0.0348(8) Uani 1 1 d . . . . .
H67 H 0.266693 0.434418 0.413959 0.042 Uiso 1 1 calc R U . . .
F96 F 0.4274(2) -0.0513(4) 0.43136(13) 0.0740(11) Uani 1 1 d . . . . .
N19 N 0.26918(17) 0.8304(4) 0.41780(15) 0.0421(9) Uani 1 1 d . . . . .
H19 H 0.287843 0.908685 0.410982 0.051 Uiso 1 1 calc R U . . .
F98 F 0.6877(3) -0.0208(5) 0.45505(14) 0.0895(14) Uani 1 1 d . . . . .
N15 N 0.12493(19) 0.7007(5) 0.44100(17) 0.0504(10) Uani 1 1 d . . . . .
H15 H 0.153856 0.639161 0.441924 0.061 Uiso 1 1 calc R U . . .
C54 C 0.52941(18) 0.2235(5) 0.46884(15) 0.0364(9) Uani 1 1 d . . . . .
N22 N 0.2648(2) 0.7067(5) 0.30997(16) 0.0516(11) Uani 1 1 d . . . . .
H22 H 0.274232 0.627399 0.296876 0.062 Uiso 1 1 calc R U . . .
N70 N 0.2748(2) 0.1524(5) 0.33048(15) 0.0519(11) Uani 1 1 d . . . . .
H70 H 0.256478 0.074725 0.322459 0.062 Uiso 1 1 calc R U . . .
F100 F 0.5832(2) -0.3994(7) 0.4090(2) 0.0989(15) Uani 1 1 d . . . . .
C20 C 0.26342(19) 0.7298(4) 0.38850(17) 0.0383(10) Uani 1 1 d . . . . .
C68 C 0.2829(2) 0.2373(4) 0.40437(15) 0.0366(9) Uani 1 1 d . . . . .
O75 O 0.3545(3) 0.2902(5) 0.32355(17) 0.0750(14) Uani 1 1 d . . . . .
N63 N 0.4202(2) 0.2121(6) 0.45635(18) 0.0650(14) Uani 1 1 d . . . . .
H63 H 0.389715 0.169575 0.467785 0.078 Uiso 1 1 calc R U . . .
C30 C -0.0474(2) 0.6811(5) 0.34935(15) 0.0398(10) Uani 1 1 d . . . . .
C12 C -0.0443(2) 0.5205(5) 0.45006(15) 0.0383(10) Uani 1 1 d . . . . .
C23 C 0.2202(2) 0.7825(6) 0.29462(18) 0.0506(12) Uani 1 1 d . . . . .
C16 C 0.1401(2) 0.8521(5) 0.43579(18) 0.0458(11) Uani 1 1 d . . . . .
H16A H 0.104863 0.910528 0.440844 0.055 Uiso 1 1 calc R U . . .
H16B H 0.153130 0.868889 0.405978 0.055 Uiso 1 1 calc R U . . .
F99 F 0.5286(2) 0.3440(5) 0.4844(2) 0.0940(15) Uani 1 1 d . . . . .
C31 C -0.0746(2) 0.5517(5) 0.33685(16) 0.0454(11) Uani 1 1 d . . . . .
C35 C 0.0132(2) 0.7045(5) 0.33952(15) 0.0392(10) Uani 1 1 d . . . . .
C5 C 0.0686(2) 0.6494(5) 0.44450(16) 0.0422(10) Uani 1 1 d . . . . .
C6 C 0.0233(2) 0.7147(5) 0.46617(15) 0.0398(10) Uani 1 1 d . . . . .
C13 C 0.0030(2) 0.4525(4) 0.43040(17) 0.0433(11) Uani 1 1 d . . . . .
C11 C -0.1016(2) 0.4626(5) 0.45263(17) 0.0417(10) Uani 1 1 d . . . . .
C41 C -0.0802(2) 0.7840(5) 0.37132(15) 0.0410(10) Uani 1 1 d . . . . .
C66 C 0.3116(2) 0.3762(5) 0.46748(16) 0.0413(10) Uani 1 1 d . . . . .
H66A H 0.314156 0.281947 0.481274 0.050 Uiso 1 1 calc R U . . .
H66B H 0.286441 0.436587 0.485670 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0559(2) 0.5146(5) 0.42706(17) 0.0453(12) Uani 1 1 d . . . . .
C10 C -0.1450(2) 0.5317(5) 0.47255(18) 0.0452(11) Uani 1 1 d . . . . .
C7 C -0.0331(2) 0.6563(5) 0.46922(14) 0.0383(10) Uani 1 1 d . . . . .
C9 C -0.1340(2) 0.6636(5) 0.49154(17) 0.0446(11) Uani 1 1 d . . . . .
C8 C -0.0801(2) 0.7241(5) 0.49000(15) 0.0403(10) Uani 1 1 d . . . . .
C43 C 0.0383(2) 0.8378(5) 0.35284(16) 0.0443(11) Uani 1 1 d . . . . .
H43 H 0.078157 0.856903 0.346391 0.053 Uiso 1 1 calc R U . . .
C40 C -0.0522(3) 0.9124(5) 0.38505(17) 0.0476(12) Uani 1 1 d . . . . .
C21 C 0.2985(2) 0.7492(5) 0.34736(19) 0.0459(12) Uani 1 1 d . . . . .
H21 H 0.310338 0.850664 0.344434 0.055 Uiso 1 1 calc R U . . .
C78 C 0.5999(3) 0.0133(6) 0.33415(16) 0.0520(13) Uani 1 1 d . . . . .
C82 C 0.4977(3) -0.0518(7) 0.32167(18) 0.0554(14) Uani 1 1 d . . . . .
C36 C -0.1393(2) 0.7602(6) 0.38168(17) 0.0490(12) Uani 1 1 d . . . . .
C44 C -0.1362(3) 0.5325(6) 0.34654(18) 0.0539(13) Uani 1 1 d . . . . .
H44 H -0.155469 0.448334 0.337561 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5772(3) 0.0041(6) 0.44990(16) 0.0556(14) Uani 1 1 d . . . . .
C34 C 0.0451(2) 0.5976(5) 0.31879(17) 0.0461(11) Uani 1 1 d . . . . .
C65 C 0.3721(2) 0.4401(6) 0.4660(2) 0.0559(13) Uani 1 1 d . . . . .
H65A H 0.387573 0.447977 0.495604 0.067 Uiso 1 1 calc R U . . .
H65B H 0.369242 0.537042 0.454063 0.067 Uiso 1 1 calc R U . . .
C32 C -0.0416(3) 0.4516(6) 0.3162(2) 0.0574(14) Uani 1 1 d . . . . .
H32 H -0.059425 0.365156 0.307631 0.069 Uiso 1 1 calc R U . . .
C17 C 0.1877(2) 0.8966(7) 0.46619(18) 0.0539(13) Uani 1 1 d . . . . .
H17A H 0.173785 0.882531 0.495909 0.065 Uiso 1 1 calc R U . . .
H17B H 0.195088 0.999048 0.462278 0.065 Uiso 1 1 calc R U . . .
C45 C -0.1660(3) 0.6302(7) 0.36766(18) 0.0530(12) Uani 1 1 d . . . . .
H45 H -0.206149 0.613849 0.373746 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1204(3) 0.7070(7) 0.26928(18) 0.0534(13) Uani 1 1 d . . . . .
H25A H 0.098879 0.665371 0.244695 0.064 Uiso 1 1 calc R U . . .
H25B H 0.104705 0.803343 0.274163 0.064 Uiso 1 1 calc R U . . .
C69 C 0.2467(3) 0.2410(5) 0.36266(17) 0.0477(12) Uani 1 1 d . . . . .
H69 H 0.244775 0.340578 0.351900 0.057 Uiso 1 1 calc R U . . .
C83 C 0.5403(3) 0.0500(6) 0.33512(16) 0.0524(13) Uani 1 1 d . . . . .
C89 C 0.6443(3) 0.1110(7) 0.34893(18) 0.0566(13) Uani 1 1 d . . . . .
C58 C 0.6400(3) -0.2041(7) 0.4325(2) 0.0634(16) Uani 1 1 d . . . . .
C26 C 0.1094(2) 0.6165(6) 0.30930(19) 0.0526(12) Uani 1 1 d . . . . .
H26A H 0.127512 0.522290 0.305207 0.063 Uiso 1 1 calc R U . . .
H26B H 0.128699 0.661785 0.334290 0.063 Uiso 1 1 calc R U . . .
C42 C 0.0074(3) 0.9346(5) 0.37385(17) 0.0487(12) Uani 1 1 d . . . . .
H42 H 0.025741 1.021228 0.381632 0.058 Uiso 1 1 calc R U . . .
C73 C 0.4151(3) 0.0625(6) 0.28041(18) 0.0521(12) Uani 1 1 d . . . . .
H73A H 0.434709 0.155868 0.280112 0.063 Uiso 1 1 calc R U . . .
H73B H 0.428189 0.009026 0.254901 0.063 Uiso 1 1 calc R U . . .
C33 C 0.0175(3) 0.4738(6) 0.3074(2) 0.0555(14) Uani 1 1 d . . . . .
H33 H 0.039193 0.401832 0.293295 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2459(2) 0.8161(6) 0.46061(18) 0.0510(12) Uani 1 1 d . . . . .
H18A H 0.274905 0.852699 0.481538 0.061 Uiso 1 1 calc R U . . .
H18B H 0.239493 0.714561 0.466870 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3537(2) 0.6556(6) 0.3503(3) 0.0620(17) Uani 1 1 d . . . . .
H28A H 0.342171 0.555814 0.351500 0.093 Uiso 1 1 calc R U . . .
H28B H 0.375927 0.680047 0.376264 0.093 Uiso 1 1 calc R U . . .
H28C H 0.378222 0.671594 0.325046 0.093 Uiso 1 1 calc R U . . .
C79 C 0.6175(3) -0.1198(7) 0.31905(19) 0.0607(15) Uani 1 1 d . . . . .
C39 C -0.0848(3) 1.0113(6) 0.4090(2) 0.0597(15) Uani 1 1 d . . . . .
H39 H -0.066839 1.096175 0.418810 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1854(3) 0.7179(7) 0.2580(2) 0.0562(13) Uani 1 1 d . . . . .
H24A H 0.200824 0.622371 0.251532 0.067 Uiso 1 1 calc R U . . .
H24B H 0.189899 0.777052 0.231982 0.067 Uiso 1 1 calc R U . . .
C71 C 0.3265(3) 0.1809(6) 0.31223(19) 0.0544(13) Uani 1 1 d . . . . .
C64 C 0.4152(2) 0.3558(8) 0.4393(2) 0.0625(16) Uani 1 1 d . . . . .
H64A H 0.401650 0.352306 0.409131 0.075 Uiso 1 1 calc R U . . .
H64B H 0.454077 0.402409 0.440026 0.075 Uiso 1 1 calc R U . . .
C37 C -0.1703(3) 0.8613(7) 0.4048(2) 0.0614(15) Uani 1 1 d . . . . .
H37 H -0.210358 0.845984 0.411417 0.074 Uiso 1 1 calc R U . . .
C74 C 0.4333(3) -0.0182(7) 0.3211(2) 0.0576(14) Uani 1 1 d . . . . .
H74A H 0.423629 0.039602 0.346580 0.069 Uiso 1 1 calc R U . . .
H74B H 0.410717 -0.107475 0.322840 0.069 Uiso 1 1 calc R U . . .
C76 C 0.1843(3) 0.1888(6) 0.3724(2) 0.0553(13) Uani 1 1 d . . . . .
H76A H 0.161122 0.187988 0.345868 0.083 Uiso 1 1 calc R U . . .
H76B H 0.166018 0.252342 0.393224 0.083 Uiso 1 1 calc R U . . .
H76C H 0.186159 0.092829 0.384263 0.083 Uiso 1 1 calc R U . . .
C84 C 0.6265(3) 0.2454(7) 0.3654(2) 0.0647(16) Uani 1 1 d . . . . .
C81 C 0.5174(3) -0.1829(7) 0.3080(2) 0.0605(14) Uani 1 1 d . . . . .
H81 H 0.489151 -0.251424 0.299505 0.073 Uiso 1 1 calc R U . . .
C88 C 0.7029(3) 0.0769(7) 0.3479(2) 0.0609(14) Uani 1 1 d . . . . .
C91 C 0.5242(3) 0.1878(7) 0.3500(2) 0.0589(14) Uani 1 1 d . . . . .
H91 H 0.484133 0.215033 0.349903 0.071 Uiso 1 1 calc R U . . .
C72 C 0.3487(3) 0.0841(6) 0.27779(19) 0.0551(13) Uani 1 1 d . . . . .
H72A H 0.338496 0.124257 0.249398 0.066 Uiso 1 1 calc R U . . .
H72B H 0.328999 -0.008859 0.280339 0.066 Uiso 1 1 calc R U . . .
C80 C 0.5753(3) -0.2190(7) 0.3061(2) 0.0622(15) Uani 1 1 d . . . . .
H80 H 0.586836 -0.309918 0.296171 0.075 Uiso 1 1 calc R U . . .
C38 C -0.1425(3) 0.9845(7) 0.4182(2) 0.0650(16) Uani 1 1 d . . . . .
H38 H -0.164090 1.052258 0.434214 0.078 Uiso 1 1 calc R U . . .
C62 C 0.4742(3) 0.0200(8) 0.4421(2) 0.0647(18) Uani 1 1 d . . . . .
C90 C 0.5655(3) 0.2802(7) 0.3644(3) 0.0680(18) Uani 1 1 d . . . . .
H90 H 0.553523 0.371004 0.374083 0.082 Uiso 1 1 calc R U . . .
C53 C 0.4728(3) 0.1457(9) 0.4541(2) 0.0655(18) Uani 1 1 d . . . . .
C59 C 0.5858(3) -0.2701(12) 0.4223(3) 0.086(3) Uani 1 1 d . . . . .
C92 C 0.6803(3) -0.1548(8) 0.3178(2) 0.0697(17) Uani 1 1 d . . . . .
H92 H 0.692507 -0.245361 0.308024 0.084 Uiso 1 1 calc R U . . .
C61 C 0.5319(3) -0.0767(9) 0.43882(19) 0.073(2) Uani 1 1 d . . . . .
C87 C 0.7451(3) 0.1702(8) 0.3642(3) 0.0717(18) Uani 1 1 d . . . . .
H87 H 0.785449 0.145696 0.363444 0.086 Uiso 1 1 calc R U . . .
C2 C 0.1338(4) 1.1048(7) 0.2508(2) 0.0692(18) Uani 1 1 d . . . . .
H2 H 0.159638 1.032917 0.264966 0.083 Uiso 1 1 calc R U . . .
C57 C 0.6368(3) -0.0770(7) 0.4451(2) 0.0644(15) Uani 1 1 d . . . . .
C93 C 0.7200(3) -0.0608(8) 0.3302(2) 0.0670(16) Uani 1 1 d . . . . .
H93 H 0.760363 -0.083043 0.327481 0.080 Uiso 1 1 calc R U . . .
C55 C 0.5795(3) 0.1427(8) 0.4648(2) 0.0655(16) Uani 1 1 d . . . . .
C85 C 0.6689(3) 0.3395(9) 0.3818(3) 0.081(2) Uani 1 1 d . . . . .
H85 H 0.657983 0.429312 0.392850 0.097 Uiso 1 1 calc R U . . .
C60 C 0.5313(4) -0.2059(9) 0.4249(3) 0.0773(19) Uani 1 1 d . . . . .
C86 C 0.7279(3) 0.2970(9) 0.3813(3) 0.080(2) Uani 1 1 d . . . . .
H86 H 0.756757 0.358136 0.393195 0.096 Uiso 1 1 calc R U . . .
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C68 N67 H67 118.7 . . ?
C68 N67 C66 122.7(4) . . ?
C66 N67 H67 118.7 . . ?
C20 N19 H19 118.9 . . ?
C20 N19 C18 122.3(4) . . ?
C18 N19 H19 118.9 . . ?
C16 N15 H15 117.7 . . ?
C5 N15 H15 117.7 . . ?
C5 N15 C16 124.6(4) . . ?
F99 C54 C53 122.4(5) . . ?
F99 C54 C55 123.9(5) . . ?
C55 C54 C53 113.6(5) . . ?
C23 N22 H22 118.6 . . ?
C23 N22 C21 122.8(4) . . ?
C21 N22 H22 118.6 . . ?
C69 N70 H70 117.7 . . ?
C71 N70 H70 117.7 . . ?
C71 N70 C69 124.6(5) . . ?
O29 C20 N19 123.4(5) . . ?
O29 C20 C21 120.2(4) . . ?
N19 C20 C21 116.3(4) . . ?
O77 C68 N67 124.6(4) . . ?
O77 C68 C69 121.4(4) . . ?
N67 C68 C69 114.0(4) . . ?
C64 N63 H63 120.8 . . ?
C53 N63 H63 120.8 . . ?
C53 N63 C64 118.5(5) . . ?
C31 C30 C35 119.5(5) . . ?
C41 C30 C31 119.6(5) . . ?
C41 C30 C35 120.9(4) . . ?
C13 C12 C11 124.1(4) . . ?
C13 C12 C7 117.1(4) . . ?
C11 C12 C7 118.8(4) . . ?
O27 C23 N22 121.5(5) . . ?
O27 C23 C24 121.6(5) . . ?
N22 C23 C24 116.8(5) . . ?
N15 C16 H16A 109.3 . . ?
N15 C16 H16B 109.3 . . ?
N15 C16 C17 111.8(5) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C30 C31 C44 118.2(5) . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 C44 123.2(5) . . ?
C30 C35 C43 117.0(4) . . ?
C34 C35 C30 119.4(4) . . ?
C34 C35 C43 123.6(5) . . ?
N15 C5 C6 125.6(5) . . ?
N15 C5 C14 118.4(4) . . ?
C6 C5 C14 115.9(4) . . ?
F48 C6 C5 118.4(4) . . ?
F48 C6 C7 118.4(4) . . ?
C5 C6 C7 123.1(5) . . ?
F52 C13 C12 120.4(4) . . ?
C14 C13 F52 117.8(4) . . ?
C14 C13 C12 121.8(5) . . ?
F51 C11 C12 120.1(4) . . ?
F51 C11 C10 118.5(5) . . ?
C10 C11 C12 121.4(5) . . ?
C30 C41 C40 119.5(5) . . ?
C30 C41 C36 121.0(5) . . ?
C36 C41 C40 119.5(5) . . ?
N67 C66 H66A 108.7 . . ?
N67 C66 H66B 108.7 . . ?
N67 C66 C65 114.2(4) . . ?
H66A C66 H66B 107.6 . . ?
C65 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
F46 C14 C5 116.9(4) . . ?
F46 C14 C13 120.0(5) . . ?
C13 C14 C5 123.0(4) . . ?
F50 C10 C11 120.6(5) . . ?
F50 C10 C9 119.6(4) . . ?
C11 C10 C9 119.8(5) . . ?
C6 C7 C12 118.8(4) . . ?
C6 C7 C8 123.6(4) . . ?
C8 C7 C12 117.6(4) . . ?
F49 C9 C10 118.8(4) . . ?
F49 C9 C8 119.9(5) . . ?
C8 C9 C10 121.3(4) . . ?
F47 C8 C7 121.1(4) . . ?
F47 C8 C9 117.8(4) . . ?
C9 C8 C7 121.1(5) . . ?
C35 C43 H43 119.0 . . ?
C42 C43 C35 122.1(5) . . ?
C42 C43 H43 119.0 . . ?
C42 C40 C41 118.4(5) . . ?
C39 C40 C41 118.9(5) . . ?
C39 C40 C42 122.7(5) . . ?
N22 C21 C20 111.3(4) . . ?
N22 C21 H21 109.5 . . ?
N22 C21 C28 108.6(5) . . ?
C20 C21 H21 109.5 . . ?
C20 C21 C28 108.3(5) . . ?
C28 C21 H21 109.5 . . ?
C83 C78 C89 121.0(5) . . ?
C79 C78 C83 120.4(5) . . ?
C79 C78 C89 118.6(6) . . ?
C83 C82 C74 121.7(6) . . ?
C81 C82 C83 118.0(6) . . ?
C81 C82 C74 120.3(6) . . ?
C41 C36 C45 118.1(5) . . ?
C37 C36 C41 120.0(5) . . ?
C37 C36 C45 121.9(6) . . ?
C31 C44 H44 119.4 . . ?
C45 C44 C31 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C61 C56 C57 111.6(6) . . ?
C61 C56 C55 131.0(7) . . ?
C55 C56 C57 117.4(6) . . ?
C35 C34 C26 120.8(5) . . ?
C33 C34 C35 119.5(5) . . ?
C33 C34 C26 119.6(5) . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C66 C65 C64 113.8(5) . . ?
H65A C65 H65B 107.7 . . ?
C64 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(5) . . ?
C33 C32 H32 119.2 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.3(4) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C36 C45 H45 119.0 . . ?
C44 C45 C36 121.9(5) . . ?
C44 C45 H45 119.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 112.8(5) . . ?
N70 C69 C68 109.5(4) . . ?
N70 C69 H69 109.1 . . ?
N70 C69 C76 111.3(4) . . ?
C68 C69 H69 109.1 . . ?
C68 C69 C76 108.6(4) . . ?
C76 C69 H69 109.1 . . ?
C78 C83 C82 119.1(5) . . ?
C78 C83 C91 118.8(5) . . ?
C82 C83 C91 122.1(6) . . ?
C84 C89 C78 118.8(6) . . ?
C88 C89 C78 121.6(6) . . ?
C88 C89 C84 119.6(6) . . ?
F95 C58 C59 116.4(6) . . ?
C57 C58 F95 127.8(8) . . ?
C57 C58 C59 115.8(7) . . ?
C34 C26 C25 112.9(5) . . ?
C34 C26 H26A 109.0 . . ?
C34 C26 H26B 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C43 C42 C40 122.0(4) . . ?
C43 C42 H42 119.0 . . ?
C40 C42 H42 119.0 . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C72 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
C72 C73 C74 112.0(5) . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
N19 C18 C17 112.3(4) . . ?
N19 C18 H18A 109.1 . . ?
N19 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C78 C79 C92 119.4(6) . . ?
C80 C79 C78 120.0(6) . . ?
C80 C79 C92 120.6(6) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.8(6) . . ?
C38 C39 H39 120.1 . . ?
C23 C24 C25 111.0(5) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N70 C71 C72 118.9(5) . . ?
O75 C71 N70 119.4(5) . . ?
O75 C71 C72 121.7(6) . . ?
N63 C64 C65 109.7(5) . . ?
N63 C64 H64A 109.7 . . ?
N63 C64 H64B 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120.0 . . ?
C82 C74 C73 112.0(5) . . ?
C82 C74 H74A 109.2 . . ?
C82 C74 H74B 109.2 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C69 C76 H76A 109.5 . . ?
C69 C76 H76B 109.5 . . ?
C69 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C90 C84 C89 118.4(6) . . ?
C85 C84 C89 119.6(7) . . ?
C85 C84 C90 122.0(7) . . ?
C82 C81 H81 118.3 . . ?
C80 C81 C82 123.5(6) . . ?
C80 C81 H81 118.3 . . ?
C89 C88 C87 120.8(7) . . ?
C89 C88 C93 118.3(6) . . ?
C87 C88 C93 120.8(6) . . ?
C83 C91 H91 119.6 . . ?
C90 C91 C83 120.8(6) . . ?
C90 C91 H91 119.6 . . ?
C73 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 C73 112.4(5) . . ?
C71 C72 H72A 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.9 . . ?
C79 C80 H80 120.5 . . ?
C81 C80 C79 118.9(6) . . ?
C81 C80 H80 120.5 . . ?
C39 C38 C37 121.9(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
F96 C62 C61 111.1(6) . . ?
C53 C62 F96 123.1(7) . . ?
C53 C62 C61 125.8(5) . . ?
C84 C90 H90 118.9 . . ?
C91 C90 C84 122.2(6) . . ?
C91 C90 H90 118.9 . . ?
N63 C53 C54 120.1(7) . . ?
C62 C53 C54 121.0(5) . . ?
C62 C53 N63 118.7(7) . . ?
F100 C59 C58 121.7(6) . . ?
F100 C59 C60 113.1(9) . . ?
C60 C59 C58 125.2(10) . . ?
C79 C92 H92 119.8 . . ?
C93 C92 C79 120.4(7) . . ?
C93 C92 H92 119.8 . . ?
C56 C61 C62 107.1(6) . . ?
C60 C61 C56 129.4(9) . . ?
C60 C61 C62 123.4(6) . . ?
C88 C87 H87 120.2 . . ?
C86 C87 C88 119.6(7) . . ?
C86 C87 H87 120.2 . . ?
Cl1 C2 Cl3 110.9(4) . . ?
Cl1 C2 H2 108.6 . . ?
Cl4 C2 Cl1 111.2(4) . . ?
Cl4 C2 Cl3 108.7(4) . . ?
Cl4 C2 H2 108.6 . . ?
Cl3 C2 H2 108.6 . . ?
F98 C57 C56 123.1(6) . . ?
C58 C57 F98 113.9(7) . . ?
C58 C57 C56 122.9(7) . . ?
C88 C93 H93 119.2 . . ?
C92 C93 C88 121.5(6) . . ?
C92 C93 H93 119.2 . . ?
F94 C55 C54 119.1(6) . . ?
F94 C55 C56 119.6(6) . . ?
C54 C55 C56 121.3(6) . . ?
C84 C85 H85 120.9 . . ?
C86 C85 C84 118.2(7) . . ?
C86 C85 H85 120.9 . . ?
C59 C60 F101 121.4(8) . . ?
C61 C60 F101 123.4(7) . . ?
C61 C60 C59 115.1(9) . . ?
C87 C86 C85 122.1(7) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
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
Cl1 C2 1.753(8) . ?
Cl4 C2 1.742(9) . ?
Cl3 C2 1.767(7) . ?
F46 C14 1.343(5) . ?
F48 C6 1.338(6) . ?
F50 C10 1.341(6) . ?
F47 C8 1.336(6) . ?
F51 C11 1.332(6) . ?
F49 C9 1.350(5) . ?
F52 C13 1.354(6) . ?
O77 C68 1.216(6) . ?
F101 C60 1.437(9) . ?
O29 C20 1.253(6) . ?
F95 C58 1.347(7) . ?
F94 C55 1.347(7) . ?
O27 C23 1.222(7) . ?
N67 H67 0.8800 . ?
N67 C68 1.338(6) . ?
N67 C66 1.455(6) . ?
F96 C62 1.307(7) . ?
N19 H19 0.8800 . ?
N19 C20 1.325(7) . ?
N19 C18 1.446(7) . ?
F98 C57 1.313(9) . ?
N15 H15 0.8800 . ?
N15 C16 1.480(7) . ?
N15 C5 1.378(6) . ?
C54 F99 1.238(6) . ?
C54 C53 1.554(9) . ?
C54 C55 1.382(8) . ?
N22 H22 0.8800 . ?
N22 C23 1.332(8) . ?
N22 C21 1.450(8) . ?
N70 H70 0.8800 . ?
N70 C69 1.457(7) . ?
N70 C71 1.341(8) . ?
F100 C59 1.292(12) . ?
C20 C21 1.528(7) . ?
C68 C69 1.537(7) . ?
O75 C71 1.263(8) . ?
N63 H63 0.8800 . ?
N63 C64 1.462(9) . ?
N63 C53 1.357(7) . ?
C30 C31 1.425(7) . ?
C30 C35 1.436(7) . ?
C30 C41 1.407(7) . ?
C12 C13 1.400(6) . ?
C12 C11 1.422(7) . ?
C12 C7 1.438(7) . ?
C23 C24 1.518(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.498(8) . ?
C31 C44 1.450(8) . ?
C31 C32 1.372(8) . ?
C35 C43 1.444(6) . ?
C35 C34 1.404(7) . ?
C5 C6 1.384(6) . ?
C5 C14 1.414(8) . ?
C6 C7 1.405(7) . ?
C13 C14 1.347(7) . ?
C11 C10 1.341(7) . ?
C41 C40 1.434(7) . ?
C41 C36 1.408(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C65 1.510(7) . ?
C10 C9 1.402(8) . ?
C7 C8 1.410(6) . ?
C9 C8 1.358(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.329(8) . ?
C40 C42 1.424(8) . ?
C40 C39 1.411(8) . ?
C21 H21 1.0000 . ?
C21 C28 1.542(7) . ?
C78 C83 1.406(9) . ?
C78 C89 1.444(9) . ?
C78 C79 1.402(9) . ?
C82 C83 1.429(9) . ?
C82 C74 1.504(9) . ?
C82 C81 1.386(9) . ?
C36 C45 1.438(8) . ?
C36 C37 1.392(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.324(9) . ?
C56 C61 1.330(9) . ?
C56 C57 1.570(10) . ?
C56 C55 1.390(9) . ?
C34 C26 1.510(8) . ?
C34 C33 1.374(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.517(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(8) . ?
C45 H45 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.534(9) . ?
C25 C24 1.529(8) . ?
C69 H69 1.0000 . ?
C69 C76 1.539(9) . ?
C83 C91 1.431(9) . ?
C89 C84 1.430(10) . ?
C89 C88 1.377(9) . ?
C58 C59 1.419(13) . ?
C58 C57 1.265(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C42 H42 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.536(9) . ?
C73 C72 1.530(9) . ?
C33 H33 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C79 C80 1.401(10) . ?
C79 C92 1.473(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.374(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C71 C72 1.501(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.389(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C84 C90 1.430(10) . ?
C84 C85 1.409(10) . ?
C81 H81 0.9500 . ?
C81 C80 1.368(10) . ?
C88 C87 1.398(10) . ?
C88 C93 1.467(10) . ?
C91 H91 0.9500 . ?
C91 C90 1.360(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C80 H80 0.9500 . ?
C38 H38 0.9500 . ?
C62 C53 1.246(11) . ?
C62 C61 1.605(12) . ?
C90 H90 0.9500 . ?
C59 C60 1.386(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.323(11) . ?
C61 C60 1.295(12) . ?
C87 H87 0.9500 . ?
C87 C86 1.369(12) . ?
C2 H2 1.0000 . ?
C93 H93 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.405(11) . ?
C86 H86 0.9500 . ?
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
F48 C6 C7 C12 -176.9(4) . . . . ?
F48 C6 C7 C8 3.4(7) . . . . ?
F50 C10 C9 F49 1.0(7) . . . . ?
F50 C10 C9 C8 -177.9(5) . . . . ?
F51 C11 C10 F50 -2.0(7) . . . . ?
F51 C11 C10 C9 179.6(5) . . . . ?
F49 C9 C8 F47 1.1(7) . . . . ?
F49 C9 C8 C7 -178.9(4) . . . . ?
F52 C13 C14 F46 -1.5(8) . . . . ?
F52 C13 C14 C5 -178.5(5) . . . . ?
O77 C68 C69 N70 -38.2(6) . . . . ?
O77 C68 C69 C76 83.5(6) . . . . ?
O29 C20 C21 N22 42.5(6) . . . . ?
O29 C20 C21 C28 -76.8(6) . . . . ?
F95 C58 C59 F100 0.1(10) . . . . ?
F95 C58 C59 C60 -179.3(7) . . . . ?
F95 C58 C57 F98 -1.8(10) . . . . ?
F95 C58 C57 C56 -179.6(5) . . . . ?
O27 C23 C24 C25 -54.7(8) . . . . ?
N67 C68 C69 N70 144.3(4) . . . . ?
N67 C68 C69 C76 -94.0(5) . . . . ?
N67 C66 C65 C64 -59.1(6) . . . . ?
F96 C62 C53 C54 176.8(5) . . . . ?
F96 C62 C53 N63 0.3(10) . . . . ?
F96 C62 C61 C56 179.5(5) . . . . ?
F96 C62 C61 C60 3.6(9) . . . . ?
N19 C20 C21 N22 -140.3(4) . . . . ?
N19 C20 C21 C28 100.4(5) . . . . ?
N15 C16 C17 C18 60.7(6) . . . . ?
N15 C5 C6 F48 -0.3(8) . . . . ?
N15 C5 C6 C7 -179.0(5) . . . . ?
N15 C5 C14 F46 0.0(7) . . . . ?
N15 C5 C14 C13 177.1(5) . . . . ?
N22 C23 C24 C25 123.5(6) . . . . ?
N70 C71 C72 C73 -142.3(6) . . . . ?
F100 C59 C60 F101 2.1(11) . . . . ?
F100 C59 C60 C61 179.0(7) . . . . ?
C20 N19 C18 C17 -100.8(6) . . . . ?
C68 N67 C66 C65 99.1(5) . . . . ?
O75 C71 C72 C73 39.7(8) . . . . ?
C30 C31 C44 C45 -2.2(8) . . . . ?
C30 C31 C32 C33 0.3(9) . . . . ?
C30 C35 C43 C42 1.0(7) . . . . ?
C30 C35 C34 C26 -177.9(5) . . . . ?
C30 C35 C34 C33 1.4(7) . . . . ?
C30 C41 C40 C42 3.3(7) . . . . ?
C30 C41 C40 C39 -176.7(5) . . . . ?
C30 C41 C36 C45 -2.4(7) . . . . ?
C30 C41 C36 C37 177.6(5) . . . . ?
C12 C13 C14 F46 179.8(5) . . . . ?
C12 C13 C14 C5 2.8(8) . . . . ?
C12 C11 C10 F50 178.1(4) . . . . ?
C12 C11 C10 C9 -0.3(8) . . . . ?
C12 C7 C8 F47 179.5(4) . . . . ?
C12 C7 C8 C9 -0.5(7) . . . . ?
C23 N22 C21 C20 72.6(6) . . . . ?
C23 N22 C21 C28 -168.3(5) . . . . ?
C16 N15 C5 C6 -37.6(8) . . . . ?
C16 N15 C5 C14 146.7(5) . . . . ?
C16 C17 C18 N19 58.1(7) . . . . ?
F99 C54 C53 N63 2.9(9) . . . . ?
F99 C54 C53 C62 -173.5(6) . . . . ?
F99 C54 C55 F94 -4.0(10) . . . . ?
F99 C54 C55 C56 175.3(6) . . . . ?
C31 C30 C35 C43 179.8(4) . . . . ?
C31 C30 C35 C34 -1.8(7) . . . . ?
C31 C30 C41 C40 178.1(4) . . . . ?
C31 C30 C41 C36 0.8(7) . . . . ?
C31 C44 C45 C36 0.6(9) . . . . ?
C31 C32 C33 C34 -0.6(10) . . . . ?
C35 C30 C31 C44 -178.9(5) . . . . ?
C35 C30 C31 C32 0.9(7) . . . . ?
C35 C30 C41 C40 -1.6(7) . . . . ?
C35 C30 C41 C36 -178.8(4) . . . . ?
C35 C43 C42 C40 0.8(8) . . . . ?
C35 C34 C26 C25 -80.0(6) . . . . ?
C35 C34 C33 C32 -0.2(9) . . . . ?
C5 N15 C16 C17 131.9(5) . . . . ?
C5 C6 C7 C12 1.9(7) . . . . ?
C5 C6 C7 C8 -177.8(5) . . . . ?
C6 C5 C14 F46 -176.2(4) . . . . ?
C6 C5 C14 C13 0.9(7) . . . . ?
C6 C7 C8 F47 -0.8(7) . . . . ?
C6 C7 C8 C9 179.2(5) . . . . ?
C13 C12 C11 F51 -1.1(7) . . . . ?
C13 C12 C11 C10 178.8(5) . . . . ?
C13 C12 C7 C6 1.8(6) . . . . ?
C13 C12 C7 C8 -178.5(4) . . . . ?
C11 C12 C13 F52 -1.8(8) . . . . ?
C11 C12 C13 C14 176.9(5) . . . . ?
C11 C12 C7 C6 -179.1(4) . . . . ?
C11 C12 C7 C8 0.6(6) . . . . ?
C11 C10 C9 F49 179.4(5) . . . . ?
C11 C10 C9 C8 0.4(8) . . . . ?
C41 C30 C31 C44 1.5(7) . . . . ?
C41 C30 C31 C32 -178.8(5) . . . . ?
C41 C30 C35 C43 -0.5(7) . . . . ?
C41 C30 C35 C34 177.9(4) . . . . ?
C41 C40 C42 C43 -2.9(8) . . . . ?
C41 C40 C39 C38 -1.0(8) . . . . ?
C41 C36 C45 C44 1.7(8) . . . . ?
C41 C36 C37 C38 -1.0(8) . . . . ?
C66 N67 C68 O77 -2.2(7) . . . . ?
C66 N67 C68 C69 175.1(4) . . . . ?
C66 C65 C64 N63 -58.5(7) . . . . ?
C14 C5 C6 F48 175.6(4) . . . . ?
C14 C5 C6 C7 -3.2(7) . . . . ?
C10 C9 C8 F47 180.0(4) . . . . ?
C10 C9 C8 C7 0.0(8) . . . . ?
C7 C12 C13 F52 177.3(4) . . . . ?
C7 C12 C13 C14 -4.1(7) . . . . ?
C7 C12 C11 F51 179.8(4) . . . . ?
C7 C12 C11 C10 -0.2(7) . . . . ?
C43 C35 C34 C26 0.4(8) . . . . ?
C43 C35 C34 C33 179.8(5) . . . . ?
C40 C41 C36 C45 -179.7(5) . . . . ?
C40 C41 C36 C37 0.4(7) . . . . ?
C40 C39 C38 C37 0.5(10) . . . . ?
C21 N22 C23 O27 3.9(8) . . . . ?
C21 N22 C23 C24 -174.3(5) . . . . ?
C78 C83 C91 C90 -2.2(9) . . . . ?
C78 C89 C84 C90 -3.3(9) . . . . ?
C78 C89 C84 C85 177.2(7) . . . . ?
C78 C89 C88 C87 -177.0(6) . . . . ?
C78 C89 C88 C93 1.8(9) . . . . ?
C78 C79 C80 C81 0.8(9) . . . . ?
C78 C79 C92 C93 -1.0(10) . . . . ?
C82 C83 C91 C90 177.1(6) . . . . ?
C82 C81 C80 C79 0.8(10) . . . . ?
C36 C41 C40 C42 -179.4(5) . . . . ?
C36 C41 C40 C39 0.6(7) . . . . ?
C36 C37 C38 C39 0.6(10) . . . . ?
C44 C31 C32 C33 -180.0(6) . . . . ?
C56 C61 C60 F101 178.6(6) . . . . ?
C56 C61 C60 C59 1.9(12) . . . . ?
C34 C35 C43 C42 -177.4(5) . . . . ?
C32 C31 C44 C45 178.0(6) . . . . ?
C45 C36 C37 C38 179.1(6) . . . . ?
C69 N70 C71 O75 1.3(9) . . . . ?
C69 N70 C71 C72 -176.8(5) . . . . ?
C83 C78 C89 C84 1.1(8) . . . . ?
C83 C78 C89 C88 -179.6(5) . . . . ?
C83 C78 C79 C80 -2.1(8) . . . . ?
C83 C78 C79 C92 179.1(5) . . . . ?
C83 C82 C74 C73 82.2(7) . . . . ?
C83 C82 C81 C80 -1.1(9) . . . . ?
C83 C91 C90 C84 -0.1(11) . . . . ?
C89 C78 C83 C82 -177.7(5) . . . . ?
C89 C78 C83 C91 1.6(8) . . . . ?
C89 C78 C79 C80 177.4(6) . . . . ?
C89 C78 C79 C92 -1.4(8) . . . . ?
C89 C84 C90 C91 2.9(11) . . . . ?
C89 C84 C85 C86 -0.1(12) . . . . ?
C89 C88 C87 C86 -0.1(11) . . . . ?
C89 C88 C93 C92 -4.3(10) . . . . ?
C58 C59 C60 F101 -178.5(7) . . . . ?
C58 C59 C60 C61 -1.7(12) . . . . ?
C26 C34 C33 C32 179.1(6) . . . . ?
C26 C25 C24 C23 -59.2(7) . . . . ?
C42 C40 C39 C38 179.0(6) . . . . ?
C33 C34 C26 C25 100.7(6) . . . . ?
C18 N19 C20 O29 6.6(7) . . . . ?
C18 N19 C20 C21 -170.4(4) . . . . ?
C79 C78 C83 C82 1.8(7) . . . . ?
C79 C78 C83 C91 -178.9(5) . . . . ?
C79 C78 C89 C84 -178.3(5) . . . . ?
C79 C78 C89 C88 0.9(8) . . . . ?
C79 C92 C93 C88 3.8(11) . . . . ?
C39 C40 C42 C43 177.0(5) . . . . ?
C24 C25 C26 C34 -176.1(5) . . . . ?
C71 N70 C69 C68 -67.6(7) . . . . ?
C71 N70 C69 C76 172.4(5) . . . . ?
C64 N63 C53 C54 48.1(8) . . . . ?
C64 N63 C53 C62 -135.5(7) . . . . ?
C37 C36 C45 C44 -178.4(6) . . . . ?
C74 C82 C83 C78 -178.7(5) . . . . ?
C74 C82 C83 C91 2.0(8) . . . . ?
C74 C82 C81 C80 177.5(6) . . . . ?
C74 C73 C72 C71 66.6(7) . . . . ?
C84 C89 C88 C87 2.2(10) . . . . ?
C84 C89 C88 C93 -179.0(6) . . . . ?
C84 C85 C86 C87 2.3(14) . . . . ?
C81 C82 C83 C78 -0.2(8) . . . . ?
C81 C82 C83 C91 -179.5(5) . . . . ?
C81 C82 C74 C73 -96.3(7) . . . . ?
C88 C89 C84 C90 177.4(6) . . . . ?
C88 C89 C84 C85 -2.1(10) . . . . ?
C88 C87 C86 C85 -2.2(13) . . . . ?
C72 C73 C74 C82 174.5(5) . . . . ?
C80 C79 C92 C93 -179.8(7) . . . . ?
C62 C61 C60 F101 -6.4(11) . . . . ?
C62 C61 C60 C59 176.9(6) . . . . ?
C90 C84 C85 C86 -179.6(8) . . . . ?
C53 C54 C55 F94 179.2(6) . . . . ?
C53 C54 C55 C56 -1.5(9) . . . . ?
C53 N63 C64 C65 -146.1(6) . . . . ?
C53 C62 C61 C56 -1.9(9) . . . . ?
C53 C62 C61 C60 -177.9(7) . . . . ?
C59 C58 C57 F98 178.6(6) . . . . ?
C59 C58 C57 C56 0.8(10) . . . . ?
C92 C79 C80 C81 179.6(6) . . . . ?
C61 C56 C57 F98 -178.3(6) . . . . ?
C61 C56 C57 C58 -0.7(9) . . . . ?
C61 C56 C55 F94 176.5(6) . . . . ?
C61 C56 C55 C54 -2.8(11) . . . . ?
C61 C62 C53 C54 -1.6(10) . . . . ?
C61 C62 C53 N63 -178.1(5) . . . . ?
C87 C88 C93 C92 174.5(7) . . . . ?
C57 C56 C61 C62 -176.4(5) . . . . ?
C57 C56 C61 C60 -0.8(10) . . . . ?
C57 C56 C55 F94 -2.7(9) . . . . ?
C57 C56 C55 C54 178.0(6) . . . . ?
C57 C58 C59 F100 179.7(7) . . . . ?
C57 C58 C59 C60 0.4(11) . . . . ?
C93 C88 C87 C86 -178.9(7) . . . . ?
C55 C54 C53 N63 179.8(6) . . . . ?
C55 C54 C53 C62 3.4(8) . . . . ?
C55 C56 C61 C62 4.3(9) . . . . ?
C55 C56 C61 C60 179.9(7) . . . . ?
C55 C56 C57 F98 1.1(9) . . . . ?
C55 C56 C57 C58 178.7(7) . . . . ?
C85 C84 C90 C91 -177.6(8) . . . . ?
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 -0.153 0.250 14.8 0.0 ?
2 0.000 0.153 0.750 14.8 0.0 ?
3 0.500 0.457 0.250 212.1 41.5 ?
4 0.500 0.543 0.750 212.1 41.5 ?
