#------------------------------------------------------------------------------
#$Date: 2025-06-02 21:20:34 +0300 (Mon, 02 Jun 2025) $
#$Revision: 299904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570416.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_1570416
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         'C36 H28 F7 N3 O2, 0.5(C7 H8)'
_chemical_formula_sum            'C39.5 H32 F7 N3 O2'
_chemical_formula_weight         713.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-30
_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                 102.884(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8394(3)
_cell_length_b                   8.2183(2)
_cell_length_c                   22.8962(5)
_cell_measurement_reflns_used    10372
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.3340
_cell_measurement_theta_min      2.8450
_cell_volume                     3272.29(12)
_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 2014/5 (Sheldrick, 2014)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -60.00   1.00    1.00    --  -48.67 125.00 150.00   26
  2  ω    -98.00 -58.00   1.00    1.00    --  -48.67-147.00 -93.00   40
  3  ω   -111.00 -73.00   1.00    1.00    --  -48.67-125.00  72.00   38
  4  ω    -87.00 -62.00   1.00    1.00    --  -48.67 147.00 -43.00   25
  5  ω     35.00  84.00   1.00    1.00    --   48.67-125.00  72.00   49
  6  ω     52.00  78.00   1.00    1.00    --   48.67-147.00 -93.00   26
  7  ω    -84.00 -58.00   1.00    5.60    --  -91.75-147.00 -93.00   26
  8  ω    -87.00 -62.00   1.00    5.60    --  -91.75 147.00 -43.00   25
  9  ω   -154.00-120.00   1.00    5.60    --  -91.75-125.00  72.00   34
 10  ω     97.00 143.00   1.00    5.60    --  106.65 125.00 150.00   46
 11  ω     65.00 110.00   1.00    5.60    --  106.65-125.00  72.00   45
 12  ω     81.00 107.00   1.00    5.60    --  106.65 147.00 -43.00   26
 13  ω     46.00 128.00   1.00    5.60    --  106.65-147.00 -93.00   82
 14  ω    -43.00  23.00   1.00    1.00    --  -48.67  38.00-120.00   66
 15  ω    -20.00  18.00   1.00    1.00    --  -48.67  19.00-180.00   38
 16  ω   -118.00 -28.00   1.00    1.00    --  -48.67 -77.00  90.00   90
 17  ω   -162.00 -73.00   1.00    5.60    --  -91.75-125.00  30.00   89
 18  ω   -160.00 -79.00   1.00    5.60    --  -91.75 -19.00-120.00   81
 19  ω    -64.00 -19.00   1.00    5.60    --  -91.75  57.00 -60.00   45
 20  ω    -64.00 -19.00   1.00    5.60    --  -91.75  57.00 -30.00   45
 21  ω   -163.00 -89.00   1.00    5.60    --  -91.75 -99.00   0.00   74
 22  ω    -83.00 -25.00   1.00    5.60    --  -91.75 125.00  60.00   58
 23  ω     35.00 111.00   1.00    5.60    --  106.65-125.00  30.00   76
 24  ω     35.00  65.00   1.00    5.60    --  106.65 -57.00 120.00   30
 25  ω     34.00  65.00   1.00    5.60    --  106.65 -57.00  30.00   31
 26  ω     72.00 111.00   1.00    5.60    --  106.65-125.00 120.00   39
 27  ω     40.00 106.00   1.00    5.60    --  106.65 -99.00-120.00   66
 28  ω     38.00  69.00   1.00    5.60    --  106.65-125.00 120.00   31
 29  ω     95.00 177.00   1.00    5.60    --  106.65 125.00  90.00   82
 30  ω     94.00 173.00   1.00    5.60    --  106.65  19.00 150.00   79
;
_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      0.0413540000
_diffrn_orient_matrix_UB_12      0.0679848000
_diffrn_orient_matrix_UB_13      0.0614622000
_diffrn_orient_matrix_UB_21      0.0220762000
_diffrn_orient_matrix_UB_22      -0.1741860000
_diffrn_orient_matrix_UB_23      0.0222213000
_diffrn_orient_matrix_UB_31      0.0751583000
_diffrn_orient_matrix_UB_32      0.0137416000
_diffrn_orient_matrix_UB_33      -0.0221905000
_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  0.0860
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34499
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.460
_diffrn_reflns_theta_min         2.852
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41169
_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    1.449
_exptl_crystal_description       needle
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 3323 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         12545
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1227P)²+11.1031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2864
_refine_ls_wR_factor_ref         0.2990
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                10088
_reflns_number_total             12545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05212e2.cif
_cod_data_source_block           20221124cqh_auto
_cod_depositor_comments
;
Adding full bibliography for 1570414--1570417.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C79 H64 F14 N6 O4'
_cod_original_formula_weight         1427.36
_cod_original_formula_moiety         '2(C36 H28 F7 N3 O2), C7 H8'
_cod_original_formula_units_Z            2
_cod_database_code               1570416
_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   0.999
_shelx_estimated_absorpt_t_min   0.980
_reflns_odcompleteness_completeness 99.75
_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. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2U) \\sim Ueq, Uanis(C2N) \\sim Ueq, Uanis(C2F) \\sim Ueq, Uanis(C2Z)
\\sim Ueq, Uanis(C2L) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2D) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1X) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 N20(H20)
3.b Ternary CH refined with riding coordinates:
 C5(H5A), C1P(H1P)
3.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C17(H17A,H17B), C19(H19A,H19B), C1A(H1AA,H1AB), C1E(H1EA,
 H1EB), C1M(H1MA,H1MB), C1O(H1OA,H1OB), C1V(H1VA,H1VB), C1X(H1XA,H1XB),
 C1Y(H1YA,H1YB), C28(H28A,H28B), C2P(H2PA,H2PB)
3.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), C14(H14), C1J(H1J), C1K(H1K),
 C1L(H1L), C1W(H1W), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C2A(H2A), C2B(H2B), C2G(H2G), C2H(H2H), C2J(H2J), C2K(H2K), C2M(H2M), C6(H6),
 C2T(H2T), C2V(H2V), C2W(H2W), C2Y(H2Y)
3.e Naphthalene refined as free rotating group:
 C2Z(C2F,C2N,C2D,C2U,C2L,C2S,C2I,C2E,C2C)
3.f Idealised Me refined as rotating group:
 C1R(H1RA,H1RB,H1RC), C2Q(H2QA,H2QB,H2QC), C2X(H2XA,H2XB,H2XC)
;
_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 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.424
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
F1 F 0.4842(4) -0.0280(8) 0.8561(3) 0.0561(15) Uani 1 1 d . . . . .
F2 F 0.6533(3) 0.2341(9) 1.0126(3) 0.0570(16) Uani 1 1 d . . . . .
F3 F 0.6074(4) -0.0328(9) 0.9470(3) 0.0604(17) Uani 1 1 d . . . . .
F13 F 0.3418(3) 0.6846(8) 0.8325(3) 0.0539(15) Uani 1 1 d . . . . .
F5 F 0.3727(4) 0.1295(8) 0.7935(3) 0.0567(16) Uani 1 1 d . . . . .
O1 O 0.0008(3) 0.7100(8) 0.4643(3) 0.0392(14) Uani 1 1 d . U . . .
F4 F 0.4625(4) 0.6759(8) 0.9238(3) 0.0564(16) Uani 1 1 d . . . . .
F F 0.5733(3) 0.5115(9) 0.9915(3) 0.0575(16) Uani 1 1 d . . . . .
O3 O 0.2441(3) 0.4739(10) 0.5218(3) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.5058(4) 0.6050(9) 0.5387(3) 0.0460(16) Uani 1 1 d . U . . .
N1 N 0.1207(4) 0.6649(9) 0.4527(3) 0.0315(16) Uani 1 1 d . . . . .
H1 H 0.163222 0.709835 0.446823 0.038 Uiso 1 1 calc R U . . .
N2 N 0.1484(4) 0.3437(9) 0.5527(3) 0.0307(15) Uani 1 1 d . U . . .
H2 H 0.098838 0.322548 0.545343 0.037 Uiso 1 1 calc R U . . .
O5 O 0.2568(4) 0.7846(9) 0.4194(3) 0.0518(18) Uani 1 1 d . U . . .
N3 N 0.3448(4) 0.9819(10) 0.4228(3) 0.0361(16) Uani 1 1 d . U . . .
H3 H 0.394099 1.005998 0.432479 0.043 Uiso 1 1 calc R U . . .
N4 N 0.3792(4) 0.6254(10) 0.5018(3) 0.0336(16) Uani 1 1 d . . . . .
H4 H 0.332782 0.604566 0.507023 0.040 Uiso 1 1 calc R U . . .
F6 F -0.0979(4) 0.7240(14) 0.0113(3) 0.091(3) Uani 1 1 d . . . . .
F11 F 0.0489(5) 0.4734(11) 0.1864(5) 0.097(3) Uani 1 1 d . . . . .
C1 C 0.1758(4) 0.4359(11) 0.5142(4) 0.0339(19) Uani 1 1 d . U . . .
F12 F 0.1475(5) 0.6475(16) 0.2566(5) 0.123(4) Uani 1 1 d . . . . .
C3 C 0.0607(4) 0.7624(11) 0.4560(4) 0.0285(17) Uani 1 1 d . . . . .
N5 N 0.2941(4) 0.4275(11) 0.7609(3) 0.0427(19) Uani 1 1 d . . . . .
H5 H 0.267481 0.518252 0.759024 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4404(4) 0.5802(12) 0.5435(4) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.1179(4) 0.4908(10) 0.4585(4) 0.0322(18) Uani 1 1 d . . . . .
H5A H 0.065133 0.457915 0.462000 0.039 Uiso 1 1 calc R U . . .
C2 C -0.0597(5) 0.8628(12) 0.2502(4) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.5868(5) 0.3523(12) 0.7858(4) 0.0358(19) Uani 1 1 d . . . . .
F7 F 0.0702(5) 1.1677(11) 0.1057(4) 0.090(3) Uani 1 1 d . . . . .
C8 C 0.6495(5) 0.3776(13) 0.8357(4) 0.039(2) Uani 1 1 d . . . . .
C9 C -0.1138(5) 0.8944(11) 0.1941(4) 0.0327(19) Uani 1 1 d . . . . .
C10 C -0.0096(5) 0.9878(11) 0.2763(4) 0.0318(18) Uani 1 1 d . . . . .
C11 C 0.3244(4) 0.8310(12) 0.4296(4) 0.035(2) Uani 1 1 d . . . . .
C12 C -0.1615(6) 0.6102(13) 0.1931(4) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.0488(4) 0.9619(12) 0.3350(4) 0.0336(19) Uani 1 1 d . . . . .
H13A H 0.094520 1.030027 0.334895 0.040 Uiso 1 1 calc R U . . .
H13B H 0.065444 0.846737 0.337402 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0602(5) 0.7040(12) 0.2761(4) 0.038(2) Uani 1 1 d . . . . .
H14 H -0.026646 0.681844 0.313685 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5023(6) 0.1079(14) 0.8876(5) 0.045(2) Uani 1 1 d . . . . .
C16 C 0.3546(5) 0.4084(13) 0.8095(4) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.4225(5) 0.4988(15) 0.5983(4) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.410080 0.382728 0.589341 0.055 Uiso 1 1 calc R U . . .
H17B H 0.376861 0.551147 0.608138 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3948(5) 0.2655(12) 0.8249(4) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.4905(6) 0.5112(13) 0.6522(4) 0.043(2) Uani 1 1 d . U . . .
H19A H 0.508882 0.625155 0.656644 0.052 Uiso 1 1 calc R U . . .
H19B H 0.533177 0.442354 0.645162 0.052 Uiso 1 1 calc R U . . .
C1A C 0.0186(4) 1.0028(10) 0.3904(3) 0.0280(16) Uani 1 1 d . U . . .
H1AA H -0.032650 0.952185 0.386721 0.034 Uiso 1 1 calc R U . . .
H1AB H 0.012206 1.122142 0.392646 0.034 Uiso 1 1 calc R U . . .
C1B C 0.5677(6) 0.1059(14) 0.9342(4) 0.043(2) Uani 1 1 d . . . . .
C1C C -0.2167(5) 0.7980(14) 0.1111(4) 0.044(2) Uani 1 1 d . . . . .
C1D C -0.1638(4) 0.7662(13) 0.1666(4) 0.036(2) Uani 1 1 d . . . . .
C1E C 0.0722(4) 0.9435(11) 0.4481(3) 0.0272(16) Uani 1 1 d . . . . .
H1EA H 0.126269 0.964939 0.446411 0.033 Uiso 1 1 calc R U . . .
H1EB H 0.061210 1.003505 0.482779 0.033 Uiso 1 1 calc R U . . .
C1F C 0.6571(6) 0.5352(13) 0.8642(5) 0.044(2) Uani 1 1 d . . . . .
C1G C -0.1167(5) 1.0469(12) 0.1675(4) 0.037(2) Uani 1 1 d . . . . .
C1H C 0.7020(5) 0.2548(14) 0.8588(5) 0.045(2) Uani 1 1 d . . . . .
C1I C 0.5351(5) 0.4765(14) 0.7646(4) 0.043(2) Uani 1 1 d . . . . .
C1J C -0.0147(5) 1.1375(12) 0.2477(4) 0.040(2) Uani 1 1 d . . . . .
H1J H 0.018816 1.222664 0.265411 0.048 Uiso 1 1 calc R U . . .
C1K C -0.2182(6) 0.9527(16) 0.0849(4) 0.050(3) Uani 1 1 d . . . . .
H1K H -0.253573 0.973309 0.048041 0.060 Uiso 1 1 calc R U . . .
F9 F -0.0276(7) 1.0077(16) 0.0321(7) 0.142(5) Uani 1 1 d . . . . .
C1L C -0.1077(6) 0.5842(12) 0.2482(5) 0.044(2) Uani 1 1 d . . . . .
H1L H -0.104785 0.479540 0.266160 0.053 Uiso 1 1 calc R U . . .
C1M C 0.1985(5) 0.2770(12) 0.6064(5) 0.041(2) Uani 1 1 d . . . . .
H1MA H 0.246446 0.238253 0.596102 0.049 Uiso 1 1 calc R U . . .
H1MB H 0.172785 0.181369 0.619636 0.049 Uiso 1 1 calc R U . . .
C1N C 0.4425(6) 0.5396(13) 0.8946(4) 0.043(2) Uani 1 1 d . . . . .
C1O C 0.2193(4) 0.3946(12) 0.6581(4) 0.039(2) Uani 1 1 d . . . . .
H1OA H 0.171773 0.435221 0.668743 0.047 Uiso 1 1 calc R U . . .
H1OB H 0.246853 0.489009 0.646078 0.047 Uiso 1 1 calc R U . . .
C1P C 0.3884(5) 0.7085(13) 0.4480(4) 0.037(2) Uani 1 1 d . . . . .
H1P H 0.438889 0.766722 0.456470 0.045 Uiso 1 1 calc R U . . .
C1Q C 0.4836(5) 0.3930(13) 0.9087(4) 0.039(2) Uani 1 1 d . . . . .
C1R C 0.1360(6) 0.4109(14) 0.4021(5) 0.046(2) Uani 1 1 d . . . . .
H1RA H 0.095632 0.438850 0.367004 0.069 Uiso 1 1 calc R U . . .
H1RB H 0.138276 0.292456 0.407202 0.069 Uiso 1 1 calc R U . . .
H1RC H 0.185684 0.450705 0.396402 0.069 Uiso 1 1 calc R U . . .
C1S C 0.5908(6) 0.2442(15) 0.9683(4) 0.047(2) Uani 1 1 d . . . . .
C1T C 0.7625(5) 0.2818(14) 0.9101(5) 0.045(2) Uani 1 1 d . . . . .
F8 F -0.0615(7) 0.4691(15) 0.0816(6) 0.123(4) Uani 1 1 d . . . . .
C1U C 0.5498(6) 0.3831(14) 0.9563(4) 0.044(2) Uani 1 1 d . . . . .
C1V C 0.2701(5) 0.3121(13) 0.7125(5) 0.043(2) Uani 1 1 d . . . . .
H1VA H 0.241242 0.222096 0.726153 0.052 Uiso 1 1 calc R U . . .
H1VB H 0.315946 0.265296 0.701194 0.052 Uiso 1 1 calc R U . . .
C1W C 0.8125(6) 0.154(2) 0.9323(6) 0.075(5) Uani 1 1 d . . . . .
H1W H 0.851600 0.169303 0.967534 0.091 Uiso 1 1 calc R U . . .
C1X C 0.4681(5) 0.4561(15) 0.7109(4) 0.049(2) Uani 1 1 d . U . . .
H1XA H 0.423840 0.521457 0.717037 0.058 Uiso 1 1 calc R U . . .
H1XB H 0.452124 0.340480 0.707281 0.058 Uiso 1 1 calc R U . . .
C1Y C 0.2901(5) 1.1130(12) 0.4001(4) 0.038(2) Uani 1 1 d . . . . .
H1YA H 0.299467 1.205510 0.428453 0.045 Uiso 1 1 calc R U . . .
H1YB H 0.237130 1.073410 0.397640 0.045 Uiso 1 1 calc R U . . .
C1Z C 0.6958(6) 0.0986(14) 0.8305(5) 0.049(2) Uani 1 1 d . . . . .
N20 N 0.2184(6) 0.9285(15) 0.2915(5) 0.071(3) Uani 1 1 d . U . . .
H20 H 0.194467 0.955973 0.319716 0.085 Uiso 1 1 d R U . . .
C21 C 0.3786(5) 0.5425(13) 0.8463(5) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.5826(6) 0.1907(13) 0.7583(5) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.542588 0.168149 0.724349 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4596(6) 0.2542(14) 0.8743(4) 0.043(2) Uani 1 1 d . . . . .
C24 C 0.6043(6) 0.6555(15) 0.8424(5) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.608850 0.759385 0.861050 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5446(6) 0.6258(14) 0.7933(5) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.509080 0.710599 0.778991 0.059 Uiso 1 1 calc R U . . .
C26 C -0.1714(6) 1.0715(15) 0.1105(5) 0.053(3) Uani 1 1 d . . . . .
H26 H -0.173662 1.174335 0.091255 0.063 Uiso 1 1 calc R U . . .
C27 C -0.0661(6) 1.1666(13) 0.1950(4) 0.045(2) Uani 1 1 d . . . . .
H27 H -0.067369 1.270770 0.176845 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2973(6) 1.1711(15) 0.3389(5) 0.053(3) Uani 1 1 d . . . . .
H28A H 0.348203 1.223085 0.342353 0.063 Uiso 1 1 calc R U . . .
H28B H 0.257409 1.254230 0.324276 0.063 Uiso 1 1 calc R U . . .
C29 C -0.2117(6) 0.4891(15) 0.1646(6) 0.056(3) Uani 1 1 d . . . . .
H29 H -0.210212 0.383708 0.181916 0.068 Uiso 1 1 calc R U . . .
C2A C 0.7195(7) 0.5591(16) 0.9162(5) 0.053(3) Uani 1 1 d . . . . .
H2A H 0.725876 0.662429 0.935259 0.064 Uiso 1 1 calc R U . . .
C2B C 0.6334(7) 0.0741(14) 0.7797(5) 0.052(3) Uani 1 1 d . . . . .
H2B H 0.627982 -0.029053 0.760466 0.062 Uiso 1 1 calc R U . . .
C2G C -0.2658(6) 0.6710(19) 0.0848(5) 0.061(4) Uani 1 1 d . . . . .
H2G H -0.300980 0.690011 0.047649 0.073 Uiso 1 1 calc R U . . .
C2H C 0.7680(7) 0.4392(18) 0.9377(5) 0.062(3) Uani 1 1 d . . . . .
H2H H 0.807470 0.458565 0.972401 0.074 Uiso 1 1 calc R U . . .
C2J C -0.2643(7) 0.5225(19) 0.1108(6) 0.064(3) Uani 1 1 d . . . . .
H2J H -0.299124 0.440522 0.092297 0.077 Uiso 1 1 calc R U . . .
C2K C 0.8056(8) 0.0058(19) 0.9035(7) 0.070(4) Uani 1 1 d . . . . .
H2K H 0.840868 -0.078897 0.918676 0.085 Uiso 1 1 calc R U . . .
C2M C 0.7480(7) -0.0220(16) 0.8526(7) 0.065(3) Uani 1 1 d . . . . .
H2M H 0.744661 -0.124503 0.833070 0.078 Uiso 1 1 calc R U . . .
C2Z C 0.0924(5) 1.0398(8) 0.1449(4) 0.111(6) Uani 1 1 d G U . . .
C2F C 0.1485(5) 1.0490(11) 0.1978(4) 0.084(5) Uani 1 1 d G U . . .
C2N C 0.1655(4) 0.9130(13) 0.2345(3) 0.076(4) Uani 1 1 d G U . . .
C2D C 0.1264(4) 0.7678(11) 0.2182(3) 0.108(6) Uani 1 1 d G U . . .
C2U C 0.0704(3) 0.7586(8) 0.1653(2) 0.067(3) Uani 1 1 d G U . . .
C2L C 0.0534(4) 0.8946(8) 0.1287(3) 0.074(4) Uani 1 1 d G U . . .
C2S C -0.0027(4) 0.8854(11) 0.0758(3) 0.107(7) Uani 1 1 d G . . . .
C2I C -0.0418(4) 0.7402(13) 0.0596(3) 0.068(4) Uani 1 1 d G . . . .
C2E C -0.0247(4) 0.6042(11) 0.0962(4) 0.086(6) Uani 1 1 d G . . . .
C2C C 0.0313(4) 0.6134(9) 0.1491(3) 0.087(5) Uani 1 1 d G . . . .
C6 C 0.2778(10) -0.1016(17) 0.5795(6) 0.078(4) Uani 1 1 d . . . . .
H6 H 0.247385 -0.096711 0.539782 0.094 Uiso 1 1 calc R U . . .
C2P C 0.2887(5) 1.0331(18) 0.2935(5) 0.059(3) Uani 1 1 d . . . . .
H2PA H 0.285918 1.079872 0.253239 0.071 Uiso 1 1 calc R U . . .
H2PB H 0.335051 0.963341 0.303408 0.071 Uiso 1 1 calc R U . . .
C2Q C 0.3860(8) 0.587(2) 0.3958(5) 0.074(4) Uani 1 1 d . . . . .
H2QA H 0.334590 0.538641 0.384081 0.110 Uiso 1 1 calc R U . . .
H2QB H 0.423994 0.500375 0.408869 0.110 Uiso 1 1 calc R U . . .
H2QC H 0.398060 0.644030 0.361485 0.110 Uiso 1 1 calc R U . . .
C2R C 0.2466(12) -0.1439(19) 0.6248(7) 0.095(5) Uani 1 1 d . . . . .
C2T C 0.2908(13) -0.146(2) 0.6853(7) 0.096(6) Uani 1 1 d . . . . .
H2T H 0.268769 -0.175827 0.717921 0.115 Uiso 1 1 calc R U . . .
C2V C 0.3648(14) -0.104(3) 0.6933(8) 0.115(8) Uani 1 1 d . . . . .
H2V H 0.394559 -0.100615 0.733210 0.138 Uiso 1 1 calc R U . . .
C2W C 0.3585(12) -0.063(2) 0.5918(8) 0.098(5) Uani 1 1 d . . . . .
H2W H 0.381688 -0.037661 0.559442 0.117 Uiso 1 1 calc R U . . .
C2X C 0.1627(11) -0.185(2) 0.6137(9) 0.097(5) Uani 1 1 d . . . . .
H2XA H 0.132346 -0.091884 0.594610 0.146 Uiso 1 1 calc R U . . .
H2XB H 0.148953 -0.208990 0.651896 0.146 Uiso 1 1 calc R U . . .
H2XC H 0.151957 -0.279802 0.587348 0.146 Uiso 1 1 calc R U . . .
C2Y C 0.4017(13) -0.063(3) 0.6477(11) 0.125(8) Uani 1 1 d . . . . .
H2Y H 0.454934 -0.037060 0.655826 0.150 Uiso 1 1 calc R U . . .
F10 F 0.1711(8) 1.185(2) 0.2080(6) 0.153(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3 N1 H1 118.7 . . ?
C3 N1 C5 122.7(7) . . ?
C5 N1 H1 118.7 . . ?
C1 N2 H2 119.1 . . ?
C1 N2 C1M 121.7(7) . . ?
C1M N2 H2 119.1 . . ?
C11 N3 H3 118.1 . . ?
C11 N3 C1Y 123.8(8) . . ?
C1Y N3 H3 118.1 . . ?
C4 N4 H4 119.6 . . ?
C4 N4 C1P 120.7(7) . . ?
C1P N4 H4 119.6 . . ?
O3 C1 N2 123.2(8) . . ?
O3 C1 C5 120.6(8) . . ?
N2 C1 C5 116.2(7) . . ?
O1 C3 N1 122.6(8) . . ?
O1 C3 C1E 121.0(7) . . ?
N1 C3 C1E 116.4(6) . . ?
C16 N5 H5 117.0 . . ?
C16 N5 C1V 126.1(9) . . ?
C1V N5 H5 117.0 . . ?
O4 C4 N4 122.6(8) . . ?
O4 C4 C17 122.2(8) . . ?
N4 C4 C17 115.2(6) . . ?
N1 C5 C1 109.9(7) . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 C1R 109.1(8) . . ?
C1 C5 H5A 109.2 . . ?
C1 C5 C1R 110.2(7) . . ?
C1R C5 H5A 109.2 . . ?
C10 C2 C9 118.7(8) . . ?
C10 C2 C14 123.5(8) . . ?
C14 C2 C9 117.7(8) . . ?
C8 C7 C22 115.6(9) . . ?
C1I C7 C8 121.0(9) . . ?
C1I C7 C22 123.4(9) . . ?
C7 C8 C1F 118.2(9) . . ?
C1H C8 C7 122.5(10) . . ?
C1H C8 C1F 119.3(9) . . ?
C1D C9 C2 119.0(8) . . ?
C1G C9 C2 120.2(8) . . ?
C1G C9 C1D 120.8(8) . . ?
C2 C10 C13 121.2(8) . . ?
C1J C10 C2 118.7(8) . . ?
C1J C10 C13 120.1(8) . . ?
O5 C11 N3 123.6(9) . . ?
O5 C11 C1P 119.5(9) . . ?
N3 C11 C1P 116.8(7) . . ?
C1D C12 C1L 117.8(9) . . ?
C29 C12 C1D 119.4(10) . . ?
C29 C12 C1L 122.8(10) . . ?
C10 C13 H13A 108.8 . . ?
C10 C13 H13B 108.8 . . ?
C10 C13 C1A 114.0(6) . . ?
H13A C13 H13B 107.7 . . ?
C1A C13 H13A 108.8 . . ?
C1A C13 H13B 108.8 . . ?
C2 C14 H14 119.2 . . ?
C1L C14 C2 121.6(9) . . ?
C1L C14 H14 119.2 . . ?
F1 C15 C1B 117.8(9) . . ?
F1 C15 C23 122.8(9) . . ?
C1B C15 C23 119.4(10) . . ?
N5 C16 C18 124.9(10) . . ?
N5 C16 C21 118.6(9) . . ?
C18 C16 C21 116.5(8) . . ?
C4 C17 H17A 109.4 . . ?
C4 C17 H17B 109.4 . . ?
C4 C17 C19 111.3(7) . . ?
H17A C17 H17B 108.0 . . ?
C19 C17 H17A 109.4 . . ?
C19 C17 H17B 109.4 . . ?
F5 C18 C16 120.0(8) . . ?
F5 C18 C23 117.4(9) . . ?
C16 C18 C23 122.7(9) . . ?
C17 C19 H19A 109.3 . . ?
C17 C19 H19B 109.3 . . ?
C17 C19 C1X 111.6(8) . . ?
H19A C19 H19B 108.0 . . ?
C1X C19 H19A 109.3 . . ?
C1X C19 H19B 109.3 . . ?
C13 C1A H1AA 109.1 . . ?
C13 C1A H1AB 109.1 . . ?
C13 C1A C1E 112.4(6) . . ?
H1AA C1A H1AB 107.9 . . ?
C1E C1A H1AA 109.1 . . ?
C1E C1A H1AB 109.1 . . ?
F3 C1B C15 119.2(10) . . ?
F3 C1B C1S 119.9(9) . . ?
C1S C1B C15 120.9(10) . . ?
C1K C1C C1D 119.5(10) . . ?
C1K C1C C2G 122.5(10) . . ?
C2G C1C C1D 118.0(11) . . ?
C12 C1D C9 121.4(8) . . ?
C12 C1D C1C 119.8(9) . . ?
C1C C1D C9 118.7(9) . . ?
C3 C1E C1A 109.9(7) . . ?
C3 C1E H1EA 109.7 . . ?
C3 C1E H1EB 109.7 . . ?
C1A C1E H1EA 109.7 . . ?
C1A C1E H1EB 109.7 . . ?
H1EA C1E H1EB 108.2 . . ?
C8 C1F C2A 118.1(10) . . ?
C24 C1F C8 119.4(9) . . ?
C24 C1F C2A 122.5(10) . . ?
C9 C1G C26 118.0(9) . . ?
C9 C1G C27 118.9(8) . . ?
C27 C1G C26 123.0(9) . . ?
C8 C1H C1T 121.3(11) . . ?
C8 C1H C1Z 119.9(10) . . ?
C1T C1H C1Z 118.8(10) . . ?
C7 C1I C1X 122.9(10) . . ?
C25 C1I C7 118.9(9) . . ?
C25 C1I C1X 118.3(10) . . ?
C10 C1J H1J 118.9 . . ?
C27 C1J C10 122.2(9) . . ?
C27 C1J H1J 118.9 . . ?
C1C C1K H1K 119.1 . . ?
C26 C1K C1C 121.7(10) . . ?
C26 C1K H1K 119.1 . . ?
C12 C1L H1L 118.8 . . ?
C14 C1L C12 122.3(9) . . ?
C14 C1L H1L 118.8 . . ?
N2 C1M H1MA 108.6 . . ?
N2 C1M H1MB 108.6 . . ?
N2 C1M C1O 114.8(8) . . ?
H1MA C1M H1MB 107.6 . . ?
C1O C1M H1MA 108.6 . . ?
C1O C1M H1MB 108.6 . . ?
F4 C1N C1Q 122.9(9) . . ?
F4 C1N C21 117.9(9) . . ?
C21 C1N C1Q 119.1(9) . . ?
C1M C1O H1OA 109.5 . . ?
C1M C1O H1OB 109.5 . . ?
C1M C1O C1V 110.6(8) . . ?
H1OA C1O H1OB 108.1 . . ?
C1V C1O H1OA 109.5 . . ?
C1V C1O H1OB 109.5 . . ?
N4 C1P C11 109.2(7) . . ?
N4 C1P H1P 109.1 . . ?
N4 C1P C2Q 111.2(10) . . ?
C11 C1P H1P 109.1 . . ?
C11 C1P C2Q 109.1(8) . . ?
C2Q C1P H1P 109.1 . . ?
C1N C1Q C1U 121.8(10) . . ?
C23 C1Q C1N 119.3(9) . . ?
C23 C1Q C1U 118.9(9) . . ?
C5 C1R H1RA 109.5 . . ?
C5 C1R H1RB 109.5 . . ?
C5 C1R H1RC 109.5 . . ?
H1RA C1R H1RB 109.5 . . ?
H1RA C1R H1RC 109.5 . . ?
H1RB C1R H1RC 109.5 . . ?
F2 C1S C1B 118.0(10) . . ?
F2 C1S C1U 122.0(10) . . ?
C1U C1S C1B 119.9(9) . . ?
C1H C1T C2H 118.0(10) . . ?
C1W C1T C1H 119.1(12) . . ?
C1W C1T C2H 122.9(12) . . ?
F C1U C1Q 120.8(10) . . ?
F C1U C1S 117.5(9) . . ?
C1S C1U C1Q 121.7(10) . . ?
N5 C1V C1O 110.7(8) . . ?
N5 C1V H1VA 109.5 . . ?
N5 C1V H1VB 109.5 . . ?
C1O C1V H1VA 109.5 . . ?
C1O C1V H1VB 109.5 . . ?
H1VA C1V H1VB 108.1 . . ?
C1T C1W H1W 119.7 . . ?
C2K C1W C1T 120.6(13) . . ?
C2K C1W H1W 119.7 . . ?
C19 C1X H1XA 109.4 . . ?
C19 C1X H1XB 109.4 . . ?
C1I C1X C19 111.1(7) . . ?
C1I C1X H1XA 109.4 . . ?
C1I C1X H1XB 109.4 . . ?
H1XA C1X H1XB 108.0 . . ?
N3 C1Y H1YA 109.2 . . ?
N3 C1Y H1YB 109.2 . . ?
N3 C1Y C28 111.9(7) . . ?
H1YA C1Y H1YB 107.9 . . ?
C28 C1Y H1YA 109.2 . . ?
C28 C1Y H1YB 109.2 . . ?
C1H C1Z C2B 117.5(10) . . ?
C2M C1Z C1H 120.0(11) . . ?
C2M C1Z C2B 122.5(11) . . ?
C2N N20 H20 111.3 . . ?
C2N N20 C2P 116.8(10) . . ?
C2P N20 H20 111.5 . . ?
F13 C21 C16 118.5(9) . . ?
F13 C21 C1N 118.0(9) . . ?
C16 C21 C1N 123.3(9) . . ?
C7 C22 H22 119.0 . . ?
C2B C22 C7 121.9(10) . . ?
C2B C22 H22 119.0 . . ?
C15 C23 C18 121.7(10) . . ?
C1Q C23 C15 119.2(9) . . ?
C1Q C23 C18 119.0(9) . . ?
C1F C24 H24 119.8 . . ?
C1F C24 C25 120.4(11) . . ?
C25 C24 H24 119.8 . . ?
C1I C25 C24 122.2(10) . . ?
C1I C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C1G C26 H26 119.3 . . ?
C1K C26 C1G 121.3(10) . . ?
C1K C26 H26 119.3 . . ?
C1G C27 H27 119.4 . . ?
C1J C27 C1G 121.2(9) . . ?
C1J C27 H27 119.4 . . ?
C1Y C28 H28A 109.1 . . ?
C1Y C28 H28B 109.1 . . ?
C1Y C28 C2P 112.4(10) . . ?
H28A C28 H28B 107.9 . . ?
C2P C28 H28A 109.1 . . ?
C2P C28 H28B 109.1 . . ?
C12 C29 H29 119.9 . . ?
C2J C29 C12 120.3(12) . . ?
C2J C29 H29 119.9 . . ?
C1F C2A H2A 119.3 . . ?
C2H C2A C1F 121.3(11) . . ?
C2H C2A H2A 119.3 . . ?
C1Z C2B H2B 118.8 . . ?
C22 C2B C1Z 122.5(11) . . ?
C22 C2B H2B 118.8 . . ?
C1C C2G H2G 119.0 . . ?
C2J C2G C1C 121.9(11) . . ?
C2J C2G H2G 119.0 . . ?
C1T C2H H2H 119.0 . . ?
C2A C2H C1T 122.0(11) . . ?
C2A C2H H2H 119.0 . . ?
C29 C2J H2J 119.7 . . ?
C2G C2J C29 120.5(12) . . ?
C2G C2J H2J 119.7 . . ?
C1W C2K H2K 119.4 . . ?
C1W C2K C2M 121.1(13) . . ?
C2M C2K H2K 119.4 . . ?
C1Z C2M C2K 120.3(13) . . ?
C1Z C2M H2M 119.9 . . ?
C2K C2M H2M 119.9 . . ?
F7 C2Z C2F 124.8(6) . . ?
C2N C2F C2Z 120.0 . . ?
F10 C2F C2Z 111.5(10) . . ?
F10 C2F C2N 128.1(10) . . ?
C2F C2N N20 119.2(8) . . ?
C2D C2N N20 120.5(8) . . ?
C2D C2N C2F 120.0 . . ?
F12 C2D C2N 114.4(7) . . ?
F12 C2D C2U 125.6(7) . . ?
C2N C2D C2U 120.0 . . ?
C2L C2U C2D 120.0 . . ?
C2U C2L C2Z 120.0 . . ?
C2S C2L C2Z 120.0 . . ?
C2S C2L C2U 120.0 . . ?
C2L C2S F9 128.9(8) . . ?
C2L C2S C2I 120.0 . . ?
C2I C2S F9 111.1(8) . . ?
F6 C2I C2S 123.5(8) . . ?
F6 C2I C2E 116.5(8) . . ?
C2E C2I C2S 120.0 . . ?
F8 C2E C2I 120.3(8) . . ?
F8 C2E C2C 119.7(8) . . ?
C2I C2E C2C 120.0 . . ?
C2U C2C F11 120.1(6) . . ?
C2E C2C F11 119.9(6) . . ?
C2E C2C C2U 120.0 . . ?
C2R C6 H6 120.7 . . ?
C2R C6 C2W 118.6(16) . . ?
C2W C6 H6 120.7 . . ?
N20 C2P C28 113.7(9) . . ?
N20 C2P H2PA 108.8 . . ?
N20 C2P H2PB 108.8 . . ?
C28 C2P H2PA 108.8 . . ?
C28 C2P H2PB 108.8 . . ?
H2PA C2P H2PB 107.7 . . ?
C1P C2Q H2QA 109.5 . . ?
C1P C2Q H2QB 109.5 . . ?
C1P C2Q H2QC 109.5 . . ?
H2QA C2Q H2QB 109.5 . . ?
H2QA C2Q H2QC 109.5 . . ?
H2QB C2Q H2QC 109.5 . . ?
C6 C2R C2T 122(2) . . ?
C6 C2R C2X 120.1(16) . . ?
C2T C2R C2X 118.3(18) . . ?
C2R C2T H2T 121.9 . . ?
C2V C2T C2R 116(2) . . ?
C2V C2T H2T 121.9 . . ?
C2T C2V H2V 117.4 . . ?
C2T C2V C2Y 125.3(18) . . ?
C2Y C2V H2V 117.4 . . ?
C6 C2W H2W 119.1 . . ?
C2Y C2W C6 122(2) . . ?
C2Y C2W H2W 119.1 . . ?
C2R C2X H2XA 109.5 . . ?
C2R C2X H2XB 109.5 . . ?
C2R C2X H2XC 109.5 . . ?
H2XA C2X H2XB 109.5 . . ?
H2XA C2X H2XC 109.5 . . ?
H2XB C2X H2XC 109.5 . . ?
C2V C2Y H2Y 121.7 . . ?
C2W C2Y C2V 117(2) . . ?
C2W C2Y H2Y 121.7 . . ?
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
F1 C15 1.329(13) . ?
F2 C1S 1.332(11) . ?
F3 C1B 1.339(12) . ?
F13 C21 1.342(11) . ?
F5 C18 1.339(12) . ?
O1 C3 1.206(10) . ?
F4 C1N 1.312(12) . ?
F C1U 1.338(12) . ?
O3 C1 1.232(10) . ?
O4 C4 1.213(10) . ?
N1 H1 0.8800 . ?
N1 C3 1.352(10) . ?
N1 C5 1.440(11) . ?
N2 H2 0.8800 . ?
N2 C1 1.334(11) . ?
N2 C1M 1.457(11) . ?
O5 C11 1.236(10) . ?
N3 H3 0.8800 . ?
N3 C11 1.311(13) . ?
N3 C1Y 1.469(11) . ?
N4 H4 0.8800 . ?
N4 C4 1.331(11) . ?
N4 C1P 1.450(11) . ?
F6 C2I 1.322(9) . ?
F11 C2C 1.426(11) . ?
C1 C5 1.520(12) . ?
F12 C2D 1.320(15) . ?
C3 C1E 1.519(12) . ?
N5 H5 0.8800 . ?
N5 C16 1.375(12) . ?
N5 C1V 1.449(13) . ?
C4 C17 1.518(13) . ?
C5 H5A 1.0000 . ?
C5 C1R 1.545(13) . ?
C2 C9 1.448(12) . ?
C2 C10 1.404(13) . ?
C2 C14 1.434(14) . ?
C7 C8 1.424(13) . ?
C7 C1I 1.390(14) . ?
C7 C22 1.464(15) . ?
F7 C2Z 1.382(11) . ?
C8 C1F 1.443(14) . ?
C8 C1H 1.398(14) . ?
C9 C1D 1.432(13) . ?
C9 C1G 1.389(13) . ?
C10 C13 1.520(12) . ?
C10 C1J 1.387(13) . ?
C11 C1P 1.510(13) . ?
C12 C1D 1.415(15) . ?
C12 C1L 1.420(15) . ?
C12 C29 1.400(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C1A 1.523(11) . ?
C14 H14 0.9500 . ?
C14 C1L 1.362(14) . ?
C15 C1B 1.395(14) . ?
C15 C23 1.420(15) . ?
C16 C18 1.380(14) . ?
C16 C21 1.395(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C19 1.530(13) . ?
C18 C23 1.430(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C1X 1.552(13) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1E 1.528(10) . ?
C1B C1S 1.388(16) . ?
C1C C1D 1.427(13) . ?
C1C C1K 1.403(17) . ?
C1C C2G 1.409(16) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1F C24 1.381(16) . ?
C1F C2A 1.450(15) . ?
C1G C26 1.458(14) . ?
C1G C27 1.388(14) . ?
C1H C1T 1.425(14) . ?
C1H C1Z 1.431(16) . ?
C1I C1X 1.521(14) . ?
C1I C25 1.385(16) . ?
C1J H1J 0.9500 . ?
C1J C27 1.364(14) . ?
C1K H1K 0.9500 . ?
C1K C26 1.333(17) . ?
F9 C2S 1.418(16) . ?
C1L H1L 0.9500 . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?
C1M C1O 1.509(14) . ?
C1N C1Q 1.410(14) . ?
C1N C21 1.401(14) . ?
C1O H1OA 0.9900 . ?
C1O H1OB 0.9900 . ?
C1O C1V 1.526(13) . ?
C1P H1P 1.0000 . ?
C1P C2Q 1.552(16) . ?
C1Q C1U 1.419(13) . ?
C1Q C23 1.398(15) . ?
C1R H1RA 0.9800 . ?
C1R H1RB 0.9800 . ?
C1R H1RC 0.9800 . ?
C1S C1U 1.350(16) . ?
C1T C1W 1.399(17) . ?
C1T C2H 1.433(18) . ?
F8 C2E 1.295(13) . ?
C1V H1VA 0.9900 . ?
C1V H1VB 0.9900 . ?
C1W H1W 0.9500 . ?
C1W C2K 1.38(2) . ?
C1X H1XA 0.9900 . ?
C1X H1XB 0.9900 . ?
C1Y H1YA 0.9900 . ?
C1Y H1YB 0.9900 . ?
C1Y C28 1.512(14) . ?
C1Z C2B 1.434(16) . ?
C1Z C2M 1.377(17) . ?
N20 H20 0.8799 . ?
N20 C2N 1.436(13) . ?
N20 C2P 1.513(16) . ?
C22 H22 0.9500 . ?
C22 C2B 1.333(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(16) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C2P 1.523(17) . ?
C29 H29 0.9500 . ?
C29 C2J 1.399(18) . ?
C2A H2A 0.9500 . ?
C2A C2H 1.331(18) . ?
C2B H2B 0.9500 . ?
C2G H2G 0.9500 . ?
C2G C2J 1.36(2) . ?
C2H H2H 0.9500 . ?
C2J H2J 0.9500 . ?
C2K H2K 0.9500 . ?
C2K C2M 1.39(2) . ?
C2M H2M 0.9500 . ?
C2Z C2F 1.3900 . ?
C2Z C2L 1.3900 . ?
C2F C2N 1.3900 . ?
C2F F10 1.197(19) . ?
C2N C2D 1.3900 . ?
C2D C2U 1.3900 . ?
C2U C2L 1.3900 . ?
C2U C2C 1.3900 . ?
C2L C2S 1.3900 . ?
C2S C2I 1.3900 . ?
C2I C2E 1.3900 . ?
C2E C2C 1.3900 . ?
C6 H6 0.9500 . ?
C6 C2R 1.33(2) . ?
C6 C2W 1.44(2) . ?
C2P H2PA 0.9900 . ?
C2P H2PB 0.9900 . ?
C2Q H2QA 0.9800 . ?
C2Q H2QB 0.9800 . ?
C2Q H2QC 0.9800 . ?
C2R C2T 1.43(2) . ?
C2R C2X 1.50(3) . ?
C2T H2T 0.9500 . ?
C2T C2V 1.34(3) . ?
C2V H2V 0.9500 . ?
C2V C2Y 1.39(3) . ?
C2W H2W 0.9500 . ?
C2W C2Y 1.34(3) . ?
C2X H2XA 0.9800 . ?
C2X H2XB 0.9800 . ?
C2X H2XC 0.9800 . ?
C2Y H2Y 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
F1 C15 C1B F3 -2.6(14) . . . . ?
F1 C15 C1B C1S 179.0(9) . . . . ?
F1 C15 C23 C18 -1.6(15) . . . . ?
F1 C15 C23 C1Q -178.5(8) . . . . ?
F2 C1S C1U F -1.3(14) . . . . ?
F2 C1S C1U C1Q 179.5(8) . . . . ?
F3 C1B C1S F2 1.0(14) . . . . ?
F3 C1B C1S C1U -178.5(9) . . . . ?
F5 C18 C23 C15 4.1(13) . . . . ?
F5 C18 C23 C1Q -178.9(8) . . . . ?
O1 C3 C1E C1A -65.7(10) . . . . ?
F4 C1N C1Q C1U 0.5(14) . . . . ?
F4 C1N C1Q C23 -178.3(8) . . . . ?
F4 C1N C21 F13 0.4(13) . . . . ?
F4 C1N C21 C16 175.9(8) . . . . ?
O3 C1 C5 N1 -54.9(12) . . . . ?
O3 C1 C5 C1R 65.5(11) . . . . ?
O4 C4 C17 C19 20.7(15) . . . . ?
N1 C3 C1E C1A 113.8(8) . . . . ?
N2 C1 C5 N1 126.4(8) . . . . ?
N2 C1 C5 C1R -113.2(9) . . . . ?
N2 C1M C1O C1V 178.6(7) . . . . ?
O5 C11 C1P N4 -58.0(11) . . . . ?
O5 C11 C1P C2Q 63.8(11) . . . . ?
N3 C11 C1P N4 125.1(9) . . . . ?
N3 C11 C1P C2Q -113.2(11) . . . . ?
N3 C1Y C28 C2P 55.3(11) . . . . ?
N4 C4 C17 C19 -157.8(9) . . . . ?
F6 C2I C2E F8 2.0(9) . . . . ?
F6 C2I C2E C2C -177.2(6) . . . . ?
C1 N2 C1M C1O 80.4(10) . . . . ?
F12 C2D C2U C2L 179.9(8) . . . . ?
F12 C2D C2U C2C -0.1(8) . . . . ?
C3 N1 C5 C1 -115.7(9) . . . . ?
C3 N1 C5 C1R 123.3(8) . . . . ?
N5 C16 C18 F5 -4.2(14) . . . . ?
N5 C16 C18 C23 177.0(8) . . . . ?
N5 C16 C21 F13 -0.3(13) . . . . ?
N5 C16 C21 C1N -175.7(9) . . . . ?
C4 N4 C1P C11 -145.0(9) . . . . ?
C4 N4 C1P C2Q 94.6(11) . . . . ?
C4 C17 C19 C1X 169.9(9) . . . . ?
C5 N1 C3 O1 0.3(13) . . . . ?
C5 N1 C3 C1E -179.1(8) . . . . ?
C2 C9 C1D C12 0.1(12) . . . . ?
C2 C9 C1D C1C -179.7(7) . . . . ?
C2 C9 C1G C26 179.0(8) . . . . ?
C2 C9 C1G C27 1.2(13) . . . . ?
C2 C10 C13 C1A -89.6(10) . . . . ?
C2 C10 C1J C27 -0.7(13) . . . . ?
C2 C14 C1L C12 -2.4(15) . . . . ?
C7 C8 C1F C24 -0.4(13) . . . . ?
C7 C8 C1F C2A 178.1(8) . . . . ?
C7 C8 C1H C1T -177.6(8) . . . . ?
C7 C8 C1H C1Z 2.8(13) . . . . ?
C7 C1I C1X C19 -93.1(11) . . . . ?
C7 C1I C25 C24 0.3(14) . . . . ?
C7 C22 C2B C1Z -0.5(16) . . . . ?
F7 C2Z C2F C2N 179.0(8) . . . . ?
F7 C2Z C2F F10 5.7(9) . . . . ?
F7 C2Z C2L C2U -179.1(7) . . . . ?
F7 C2Z C2L C2S 0.9(7) . . . . ?
C8 C7 C1I C1X 179.0(8) . . . . ?
C8 C7 C1I C25 -0.9(13) . . . . ?
C8 C7 C22 C2B 1.4(13) . . . . ?
C8 C1F C24 C25 -0.2(15) . . . . ?
C8 C1F C2A C2H -0.9(15) . . . . ?
C8 C1H C1T C1W 178.6(9) . . . . ?
C8 C1H C1T C2H 0.1(14) . . . . ?
C8 C1H C1Z C2B -1.6(13) . . . . ?
C8 C1H C1Z C2M 179.1(9) . . . . ?
C9 C2 C10 C13 -179.7(7) . . . . ?
C9 C2 C10 C1J 1.0(12) . . . . ?
C9 C2 C14 C1L 2.4(13) . . . . ?
C9 C1G C26 C1K 1.1(14) . . . . ?
C9 C1G C27 C1J -0.8(15) . . . . ?
C10 C2 C9 C1D 178.5(7) . . . . ?
C10 C2 C9 C1G -1.3(12) . . . . ?
C10 C2 C14 C1L -177.3(8) . . . . ?
C10 C13 C1A C1E 168.4(7) . . . . ?
C10 C1J C27 C1G 0.5(15) . . . . ?
C11 N3 C1Y C28 -111.6(10) . . . . ?
C12 C29 C2J C2G 1.7(17) . . . . ?
C13 C10 C1J C27 -179.9(9) . . . . ?
C13 C1A C1E C3 -79.1(8) . . . . ?
C14 C2 C9 C1D -1.3(11) . . . . ?
C14 C2 C9 C1G 178.9(8) . . . . ?
C14 C2 C10 C13 0.0(12) . . . . ?
C14 C2 C10 C1J -179.2(8) . . . . ?
C15 C1B C1S F2 179.3(8) . . . . ?
C15 C1B C1S C1U -0.2(15) . . . . ?
C16 N5 C1V C1O -161.9(8) . . . . ?
C16 C18 C23 C15 -177.0(9) . . . . ?
C16 C18 C23 C1Q -0.1(14) . . . . ?
C17 C19 C1X C1I -177.3(10) . . . . ?
C18 C16 C21 F13 179.0(8) . . . . ?
C18 C16 C21 C1N 3.5(14) . . . . ?
C1B C15 C23 C18 176.4(9) . . . . ?
C1B C15 C23 C1Q -0.5(14) . . . . ?
C1B C1S C1U F 178.2(8) . . . . ?
C1B C1S C1U C1Q -1.0(15) . . . . ?
C1C C1K C26 C1G -0.7(16) . . . . ?
C1C C2G C2J C29 -1.7(17) . . . . ?
C1D C9 C1G C26 -0.8(13) . . . . ?
C1D C9 C1G C27 -178.6(8) . . . . ?
C1D C12 C1L C14 1.1(14) . . . . ?
C1D C12 C29 C2J -0.6(15) . . . . ?
C1D C1C C1K C26 0.1(15) . . . . ?
C1D C1C C2G C2J 0.6(15) . . . . ?
C1F C8 C1H C1T 0.4(13) . . . . ?
C1F C8 C1H C1Z -179.2(8) . . . . ?
C1F C24 C25 C1I 0.3(16) . . . . ?
C1F C2A C2H C1T 1.5(17) . . . . ?
C1G C9 C1D C12 179.9(8) . . . . ?
C1G C9 C1D C1C 0.1(12) . . . . ?
C1H C8 C1F C24 -178.5(9) . . . . ?
C1H C8 C1F C2A 0.0(13) . . . . ?
C1H C1T C1W C2K 2.8(17) . . . . ?
C1H C1T C2H C2A -1.1(16) . . . . ?
C1H C1Z C2B C22 0.5(15) . . . . ?
C1H C1Z C2M C2K 1.9(17) . . . . ?
C1I C7 C8 C1F 1.0(12) . . . . ?
C1I C7 C8 C1H 179.0(8) . . . . ?
C1I C7 C22 C2B 179.8(9) . . . . ?
C1J C10 C13 C1A 89.7(10) . . . . ?
C1K C1C C1D C9 0.3(12) . . . . ?
C1K C1C C1D C12 -179.5(8) . . . . ?
C1K C1C C2G C2J -179.4(10) . . . . ?
F9 C2S C2I F6 -3.9(7) . . . . ?
F9 C2S C2I C2E 179.0(7) . . . . ?
C1L C12 C1D C9 0.0(13) . . . . ?
C1L C12 C1D C1C 179.8(8) . . . . ?
C1L C12 C29 C2J 179.1(10) . . . . ?
C1M N2 C1 O3 -1.5(14) . . . . ?
C1M N2 C1 C5 177.2(8) . . . . ?
C1M C1O C1V N5 176.4(7) . . . . ?
C1N C1Q C1U F 3.4(14) . . . . ?
C1N C1Q C1U C1S -177.4(9) . . . . ?
C1N C1Q C23 C15 178.3(8) . . . . ?
C1N C1Q C23 C18 1.3(13) . . . . ?
C1P N4 C4 O4 -0.2(15) . . . . ?
C1P N4 C4 C17 178.3(9) . . . . ?
C1Q C1N C21 F13 -177.9(8) . . . . ?
C1Q C1N C21 C16 -2.4(14) . . . . ?
C1T C1H C1Z C2B 178.7(9) . . . . ?
C1T C1H C1Z C2M -0.5(14) . . . . ?
C1T C1W C2K C2M -1.5(19) . . . . ?
F8 C2E C2C F11 1.1(8) . . . . ?
F8 C2E C2C C2U -179.2(8) . . . . ?
C1U C1Q C23 C15 -0.6(13) . . . . ?
C1U C1Q C23 C18 -177.6(8) . . . . ?
C1V N5 C16 C18 -10.6(15) . . . . ?
C1V N5 C16 C21 168.6(9) . . . . ?
C1W C1T C2H C2A -179.5(10) . . . . ?
C1W C2K C2M C1Z -0.9(19) . . . . ?
C1X C1I C25 C24 -179.6(9) . . . . ?
C1Y N3 C11 O5 -2.4(14) . . . . ?
C1Y N3 C11 C1P 174.4(8) . . . . ?
C1Y C28 C2P N20 50.0(13) . . . . ?
C1Z C1H C1T C1W -1.8(13) . . . . ?
C1Z C1H C1T C2H 179.8(9) . . . . ?
N20 C2N C2D F12 -5.7(8) . . . . ?
N20 C2N C2D C2U 174.3(7) . . . . ?
C21 C16 C18 F5 176.6(8) . . . . ?
C21 C16 C18 C23 -2.3(14) . . . . ?
C21 C1N C1Q C1U 178.7(9) . . . . ?
C21 C1N C1Q C23 -0.1(13) . . . . ?
C22 C7 C8 C1F 179.4(8) . . . . ?
C22 C7 C8 C1H -2.6(12) . . . . ?
C22 C7 C1I C1X 0.7(13) . . . . ?
C22 C7 C1I C25 -179.3(8) . . . . ?
C23 C15 C1B F3 179.3(8) . . . . ?
C23 C15 C1B C1S 0.9(14) . . . . ?
C23 C1Q C1U F -177.8(8) . . . . ?
C23 C1Q C1U C1S 1.4(14) . . . . ?
C24 C1F C2A C2H 177.5(10) . . . . ?
C25 C1I C1X C19 86.9(11) . . . . ?
C26 C1G C27 C1J -178.5(9) . . . . ?
C27 C1G C26 C1K 178.8(10) . . . . ?
C29 C12 C1D C9 179.7(8) . . . . ?
C29 C12 C1D C1C -0.5(13) . . . . ?
C29 C12 C1L C14 -178.5(10) . . . . ?
C2A C1F C24 C25 -178.6(10) . . . . ?
C2B C1Z C2M C2K -177.3(11) . . . . ?
C2G C1C C1D C9 -179.7(8) . . . . ?
C2G C1C C1D C12 0.6(13) . . . . ?
C2G C1C C1K C26 180.0(10) . . . . ?
C2H C1T C1W C2K -178.8(11) . . . . ?
C2M C1Z C2B C22 179.8(10) . . . . ?
C2Z C2F C2N N20 -174.4(7) . . . . ?
C2Z C2F C2N C2D 0.0 . . . . ?
C2Z C2L C2S F9 1.1(8) . . . . ?
C2Z C2L C2S C2I 180.0 . . . . ?
C2F C2Z C2L C2U 0.0 . . . . ?
C2F C2Z C2L C2S 180.0 . . . . ?
C2F C2N C2D F12 -179.9(7) . . . . ?
C2F C2N C2D C2U 0.0 . . . . ?
C2N N20 C2P C28 123.5(11) . . . . ?
C2N C2D C2U C2L 0.0 . . . . ?
C2N C2D C2U C2C 180.0 . . . . ?
C2D C2U C2L C2Z 0.0 . . . . ?
C2D C2U C2L C2S 180.0 . . . . ?
C2D C2U C2C F11 -0.4(7) . . . . ?
C2D C2U C2C C2E 180.0 . . . . ?
C2U C2L C2S F9 -178.9(8) . . . . ?
C2U C2L C2S C2I 0.0 . . . . ?
C2L C2Z C2F C2N 0.0 . . . . ?
C2L C2Z C2F F10 -173.3(9) . . . . ?
C2L C2U C2C F11 179.6(7) . . . . ?
C2L C2U C2C C2E 0.0 . . . . ?
C2L C2S C2I F6 177.0(7) . . . . ?
C2L C2S C2I C2E 0.0 . . . . ?
C2S C2I C2E F8 179.2(8) . . . . ?
C2S C2I C2E C2C 0.0 . . . . ?
C2I C2E C2C F11 -179.6(7) . . . . ?
C2I C2E C2C C2U 0.0 . . . . ?
C2C C2U C2L C2Z 180.0 . . . . ?
C2C C2U C2L C2S 0.0 . . . . ?
C6 C2R C2T C2V 0(2) . . . . ?
C6 C2W C2Y C2V 1(3) . . . . ?
C2P N20 C2N C2F -40.7(12) . . . . ?
C2P N20 C2N C2D 145.0(8) . . . . ?
C2R C6 C2W C2Y -3(2) . . . . ?
C2R C2T C2V C2Y -2(3) . . . . ?
C2T C2V C2Y C2W 2(3) . . . . ?
C2W C6 C2R C2T 2(2) . . . . ?
C2W C6 C2R C2X -180.0(14) . . . . ?
C2X C2R C2T C2V -177.8(15) . . . . ?
F10 C2F C2N N20 -2.3(11) . . . . ?
F10 C2F C2N C2D 172.1(11) . . . . ?
