#------------------------------------------------------------------------------
#$Date: 2023-09-05 00:56:22 +0300 (Tue, 05 Sep 2023) $
#$Revision: 285991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132096.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_7132096
loop_
_publ_author_name
'Liu, Chuan-Zhi'
'Wang, Jingjing'
'Yang, Bo'
'Li, Zhongyi'
'Yan, Meng'
'Liu, Xinming'
'Hu, Zhiyuan'
'Liu, Lantao'
'Li, Zhan-Ting'
_publ_section_title
;
 Two and Three-Dimensional Halogen-Bonded Frameworks: Self-assembly
 Influenced by Crystallization Solvents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02981F
_journal_year                    2023
_chemical_formula_moiety         'C6 F4 I2, 2(C H Cl3), C53 H48 N4'
_chemical_formula_sum            'C61 H50 Cl6 F4 I2 N4'
_chemical_formula_weight         1381.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2fwws0
_audit_creation_date             2023-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-06 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.661(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.043(3)
_cell_length_b                   14.0514(12)
_cell_length_c                   20.8239(17)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.58
_cell_volume                     6147.9(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1871
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75711
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.584
_diffrn_source_current           35.0
_diffrn_source_power             1.225
_diffrn_source_voltage           35.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4580
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2153 before and 0.0864 after correction.
The Ratio of minimum to maximum transmission is 0.6143.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1065
_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)+(0.0923P)²+121.6085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3854
_reflns_number_total             5405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02981f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        6147.9(9)
_cod_database_code               7132096
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.776
_shelx_estimated_absorpt_t_min   0.776
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C6(H6), C7(H7), C4(H4), C3(H3), C10(H10), C20(H20), C19(H19),
 C24(H24), C23(H23), C17(H17), C16(H16)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
I1 I 0.31816(4) 0.63542(6) 0.19738(5) 0.0651(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3506(3) 0.8669(4) 0.3332(3) 0.1258(19) Uani 1 1 d . . . . .
Cl2 Cl 0.3995(4) 1.0295(4) 0.4472(4) 0.151(3) Uani 1 1 d . . . . .
Cl3 Cl 0.4397(3) 0.8442(4) 0.5200(4) 0.138(2) Uani 1 1 d . . . . .
C2 C 0.5527(4) 0.0520(5) 0.7798(5) 0.0263(18) Uani 1 1 d . . . . .
C1 C 0.500000 0.1222(8) 0.750000 0.026(2) Uani 1 2 d S T P . .
C15 C 0.5216(4) 0.1893(5) 0.8242(5) 0.0233(17) Uani 1 1 d . . . . .
C18 C 0.5574(5) 0.3279(7) 0.9483(6) 0.037(2) Uani 1 1 d . . . . .
F2 F 0.2744(5) 0.8467(6) 0.1306(5) 0.102(3) Uani 1 1 d . . . . .
F1 F 0.2762(4) 0.5631(5) 0.0181(5) 0.085(2) Uani 1 1 d . . . . .
N2 N 0.7604(6) -0.3245(9) 0.9020(7) 0.076(3) Uani 1 1 d . . . . .
C11 C 0.7706(6) -0.2385(11) 0.8904(9) 0.077(4) Uani 1 1 d . . . . .
H11 H 0.806472 -0.227940 0.899860 0.092 Uiso 1 1 calc R U . . .
C12 C 0.7308(6) -0.1620(8) 0.8648(8) 0.058(3) Uani 1 1 d . . . . .
C8 C 0.6804(5) -0.1754(7) 0.8542(6) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.6372(4) -0.0951(6) 0.8296(6) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.5889(5) -0.0681(8) 0.7425(6) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.584573 -0.098819 0.698994 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5472(5) 0.0023(7) 0.7180(6) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.514322 0.017115 0.658207 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7467(8) -0.0643(11) 0.8500(13) 0.099(5) Uani 1 1 d . . . . .
H14A H 0.775770 -0.073037 0.842820 0.148 Uiso 1 1 calc R U . . .
H14B H 0.765953 -0.024032 0.900270 0.148 Uiso 1 1 calc R U . . .
H14C H 0.708351 -0.035131 0.797545 0.148 Uiso 1 1 calc R U . . .
C4 C 0.6422(5) -0.0461(7) 0.8912(6) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.673936 -0.062819 0.950788 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6016(5) 0.0270(7) 0.8671(6) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.607330 0.060272 0.910819 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7111(7) -0.3377(9) 0.8905(8) 0.069(4) Uani 1 1 d . . . . .
H10 H 0.703098 -0.398884 0.897863 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6692(6) -0.2655(8) 0.8677(8) 0.054(3) Uani 1 1 d . . . . .
C13 C 0.6133(8) -0.2897(10) 0.8528(12) 0.097(5) Uani 1 1 d . . . . .
H13A H 0.611555 -0.248745 0.888031 0.145 Uiso 1 1 calc R U . . .
H13B H 0.616230 -0.354700 0.869433 0.145 Uiso 1 1 calc R U . . .
H13C H 0.575397 -0.281329 0.791142 0.145 Uiso 1 1 calc R U . . .
C20 C 0.4844(5) 0.2115(7) 0.8404(7) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.446076 0.179551 0.809046 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5016(5) 0.2786(8) 0.9006(8) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.474895 0.291145 0.909560 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5785(5) 0.4016(7) 1.0156(6) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.6156(7) 0.3744(9) 1.1031(8) 0.072(4) Uani 1 1 d . . . . .
C24 C 0.6363(8) 0.4454(11) 1.1638(9) 0.084(5) Uani 1 1 d . . . . .
H24 H 0.662352 0.428058 1.223000 0.101 Uiso 1 1 calc R U . . .
N1 N 0.6218(6) 0.5348(8) 1.1439(8) 0.071(3) Uani 1 1 d . . . . .
C23 C 0.5867(6) 0.5584(8) 1.0622(9) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.576253 0.622417 1.047698 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5627(5) 0.4940(8) 0.9924(7) 0.047(3) Uani 1 1 d . . . . .
C27 C 0.5234(7) 0.5295(10) 0.9014(9) 0.080(4) Uani 1 1 d . . . . .
H27A H 0.543695 0.515089 0.880880 0.119 Uiso 1 1 calc R U . . .
H27B H 0.518255 0.597099 0.900500 0.119 Uiso 1 1 calc R U . . .
H27C H 0.482359 0.499368 0.863352 0.119 Uiso 1 1 calc R U . . .
C26 C 0.6346(11) 0.2747(12) 1.1338(10) 0.137(9) Uani 1 1 d . . . . .
H26A H 0.615957 0.233950 1.083968 0.206 Uiso 1 1 calc R U . . .
H26B H 0.620099 0.255897 1.161649 0.206 Uiso 1 1 calc R U . . .
H26C H 0.680148 0.269486 1.175738 0.206 Uiso 1 1 calc R U . . .
C17 C 0.5936(5) 0.3093(8) 0.9298(7) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.630862 0.343627 0.958585 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5756(5) 0.2414(8) 0.8697(7) 0.046(3) Uani 1 1 d . . . . .
H16 H 0.601546 0.229938 0.859334 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2632(6) 0.7991(8) 0.0679(7) 0.054(3) Uani 1 1 d . . . . .
C29 C 0.2760(5) 0.7036(8) 0.0782(7) 0.050(3) Uani 1 1 d . . . . .
C28 C 0.2625(5) 0.6573(8) 0.0104(8) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.3774(8) 0.9110(10) 0.4322(10) 0.087(5) Uani 1 1 d . . . . .
H31 H 0.342506 0.906404 0.429679 0.105 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 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C7 C2 C1 120.4(7) . . ?
C3 C2 C1 121.9(7) . . ?
C3 C2 C7 117.1(8) . . ?
C2 C1 C2 100.6(9) 2_656 . ?
C15 C1 C2 112.8(4) 2_656 2_656 ?
C15 C1 C2 112.8(4) . . ?
C15 C1 C2 113.7(4) 2_656 . ?
C15 C1 C2 113.7(4) . 2_656 ?
C15 C1 C15 103.8(9) . 2_656 ?
C20 C15 C1 123.2(7) . . ?
C16 C15 C1 120.5(7) . . ?
C16 C15 C20 115.6(8) . . ?
C19 C18 C21 123.1(9) . . ?
C19 C18 C17 117.0(9) . . ?
C17 C18 C21 119.8(9) . . ?
C10 N2 C11 117.5(11) . . ?
N2 C11 H11 118.2 . . ?
N2 C11 C12 123.6(14) . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C14 118.7(12) . . ?
C8 C12 C11 118.8(12) . . ?
C8 C12 C14 122.5(10) . . ?
C12 C8 C5 121.1(10) . . ?
C12 C8 C9 118.6(10) . . ?
C9 C8 C5 120.2(10) . . ?
C6 C5 C8 120.8(9) . . ?
C4 C5 C8 122.6(8) . . ?
C4 C5 C6 116.7(9) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(9) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(8) . . ?
C6 C7 H7 119.3 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(9) . . ?
C3 C4 H4 119.2 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(8) . . ?
C4 C3 H3 119.4 . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C9 123.6(13) . . ?
C9 C10 H10 118.2 . . ?
C8 C9 C10 117.7(12) . . ?
C8 C9 C13 123.3(10) . . ?
C10 C9 C13 118.8(12) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 H20 118.8 . . ?
C19 C20 C15 122.4(9) . . ?
C19 C20 H20 118.8 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(9) . . ?
C20 C19 H19 119.4 . . ?
C25 C21 C18 119.1(9) . . ?
C22 C21 C18 120.9(9) . . ?
C22 C21 C25 120.0(9) . . ?
C21 C25 C26 123.3(11) . . ?
C24 C25 C21 117.1(12) . . ?
C24 C25 C26 119.5(12) . . ?
C25 C24 H24 117.7 . . ?
N1 C24 C25 124.6(13) . . ?
N1 C24 H24 117.7 . . ?
C23 N1 C24 117.3(10) . . ?
N1 C23 H23 117.6 . . ?
N1 C23 C22 124.8(12) . . ?
C22 C23 H23 117.6 . . ?
C21 C22 C23 116.2(11) . . ?
C21 C22 C27 123.9(10) . . ?
C23 C22 C27 120.0(11) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(9) . . ?
C16 C17 H17 119.7 . . ?
C15 C16 C17 123.1(9) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
F2 C30 C29 119.8(10) . . ?
F2 C30 C28 121.1(10) . 7_565 ?
C29 C30 C28 119.1(11) . 7_565 ?
C30 C29 I1 120.6(9) . . ?
C28 C29 I1 122.1(8) . . ?
C28 C29 C30 117.3(9) . . ?
F1 C28 C30 116.5(11) . 7_565 ?
C29 C28 F1 119.8(10) . . ?
C29 C28 C30 123.6(10) . 7_565 ?
Cl1 C31 H31 108.2 . . ?
Cl2 C31 Cl1 111.2(8) . . ?
Cl2 C31 H31 108.2 . . ?
Cl3 C31 Cl1 110.4(10) . . ?
Cl3 C31 Cl2 110.4(9) . . ?
Cl3 C31 H31 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C29 2.092(9) . ?
Cl1 C31 1.740(14) . ?
Cl2 C31 1.735(14) . ?
Cl3 C31 1.710(18) . ?
C2 C1 1.546(11) . ?
C2 C7 1.373(12) . ?
C2 C3 1.371(12) . ?
C1 C15 1.527(10) . ?
C1 C15 1.527(10) 2_656 ?
C15 C20 1.370(12) . ?
C15 C16 1.358(12) . ?
C18 C19 1.367(14) . ?
C18 C21 1.492(13) . ?
C18 C17 1.375(14) . ?
F2 C30 1.293(13) . ?
F1 C28 1.360(13) . ?
N2 C11 1.306(19) . ?
N2 C10 1.292(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(17) . ?
C12 C8 1.335(16) . ?
C12 C14 1.547(19) . ?
C8 C5 1.491(13) . ?
C8 C9 1.383(15) . ?
C5 C6 1.375(13) . ?
C5 C4 1.372(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(14) . ?
C7 H7 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.371(13) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.391(17) . ?
C9 C13 1.47(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.358(14) . ?
C19 H19 0.9300 . ?
C21 C25 1.384(16) . ?
C21 C22 1.351(15) . ?
C25 C24 1.381(16) . ?
C25 C26 1.48(2) . ?
C24 H24 0.9300 . ?
C24 N1 1.298(18) . ?
N1 C23 1.284(17) . ?
C23 H23 0.9300 . ?
C23 C22 1.421(15) . ?
C22 C27 1.468(17) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.359(14) . ?
C16 H16 0.9300 . ?
C30 C29 1.370(15) . ?
C30 C28 1.382(15) 7_565 ?
C29 C28 1.344(16) . ?
C31 H31 0.9800 . ?
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
I1 C29 C28 F1 0.3(15) . . . . ?
I1 C29 C28 C30 -177.6(9) . . . 7_565 ?
C2 C1 C15 C20 -136.9(8) . . . . ?
C2 C1 C15 C20 -23.3(11) 2_656 . . . ?
C2 C1 C15 C16 52.9(11) . . . . ?
C2 C1 C15 C16 166.5(8) 2_656 . . . ?
C1 C2 C7 C6 -172.0(10) . . . . ?
C1 C2 C3 C4 169.7(9) . . . . ?
C1 C15 C20 C19 -173.1(10) . . . . ?
C1 C15 C16 C17 172.9(10) . . . . ?
C15 C1 C15 C20 99.6(9) 2_656 . . . ?
C15 C1 C15 C16 -70.6(8) 2_656 . . . ?
C15 C20 C19 C18 0.2(19) . . . . ?
C18 C21 C25 C24 177.5(12) . . . . ?
C18 C21 C25 C26 -2(2) . . . . ?
C18 C21 C22 C23 -178.5(9) . . . . ?
C18 C21 C22 C27 1.4(17) . . . . ?
C18 C17 C16 C15 0.9(18) . . . . ?
F2 C30 C29 I1 -3.5(16) . . . . ?
F2 C30 C29 C28 179.0(11) . . . . ?
N2 C11 C12 C8 2(2) . . . . ?
N2 C11 C12 C14 -177.8(14) . . . . ?
N2 C10 C9 C8 2.0(19) . . . . ?
N2 C10 C9 C13 177.5(13) . . . . ?
C11 N2 C10 C9 -1(2) . . . . ?
C11 C12 C8 C5 178.0(11) . . . . ?
C11 C12 C8 C9 -1.1(17) . . . . ?
C12 C8 C5 C6 83.6(14) . . . . ?
C12 C8 C5 C4 -98.0(13) . . . . ?
C12 C8 C9 C10 -0.9(17) . . . . ?
C12 C8 C9 C13 -176.2(13) . . . . ?
C8 C5 C6 C7 177.2(11) . . . . ?
C8 C5 C4 C3 -179.3(10) . . . . ?
C5 C8 C9 C10 -180.0(10) . . . . ?
C5 C8 C9 C13 4.7(18) . . . . ?
C5 C6 C7 C2 2.1(18) . . . . ?
C5 C4 C3 C2 2.4(17) . . . . ?
C6 C5 C4 C3 -0.9(16) . . . . ?
C7 C2 C1 C2 73.8(8) . . . 2_656 ?
C7 C2 C1 C15 -46.9(11) . . . 2_656 ?
C7 C2 C1 C15 -164.7(8) . . . . ?
C7 C2 C3 C4 -1.6(15) . . . . ?
C14 C12 C8 C5 -1.8(18) . . . . ?
C14 C12 C8 C9 179.1(13) . . . . ?
C4 C5 C6 C7 -1.3(17) . . . . ?
C3 C2 C1 C2 -97.2(9) . . . 2_656 ?
C3 C2 C1 C15 24.2(11) . . . . ?
C3 C2 C1 C15 142.0(8) . . . 2_656 ?
C3 C2 C7 C6 -0.5(15) . . . . ?
C10 N2 C11 C12 -1(2) . . . . ?
C9 C8 C5 C6 -97.3(13) . . . . ?
C9 C8 C5 C4 81.1(14) . . . . ?
C20 C15 C16 C17 2.0(16) . . . . ?
C19 C18 C21 C25 90.5(14) . . . . ?
C19 C18 C21 C22 -90.6(13) . . . . ?
C19 C18 C17 C16 -3.2(17) . . . . ?
C21 C18 C19 C20 -179.5(11) . . . . ?
C21 C18 C17 C16 178.9(10) . . . . ?
C21 C25 C24 N1 2(2) . . . . ?
C25 C21 C22 C23 0.4(16) . . . . ?
C25 C21 C22 C27 -179.7(13) . . . . ?
C25 C24 N1 C23 -1(2) . . . . ?
C24 N1 C23 C22 0(2) . . . . ?
N1 C23 C22 C21 0.3(17) . . . . ?
N1 C23 C22 C27 -179.6(12) . . . . ?
C22 C21 C25 C24 -1(2) . . . . ?
C22 C21 C25 C26 179.6(16) . . . . ?
C26 C25 C24 N1 -179.0(18) . . . . ?
C17 C18 C19 C20 2.7(17) . . . . ?
C17 C18 C21 C25 -91.7(14) . . . . ?
C17 C18 C21 C22 87.1(13) . . . . ?
C16 C15 C20 C19 -2.5(16) . . . . ?
C30 C29 C28 F1 177.7(10) . . . . ?
C30 C29 C28 C30 0(2) . . . 7_565 ?
C28 C30 C29 I1 177.6(8) 7_565 . . . ?
C28 C30 C29 C28 0.1(19) 7_565 . . . ?
