#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:58:32 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303899 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/07/7160795.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_7160795
loop_
_publ_author_name
'Shoji, Taku'
'Yamazaki, Akari'
'Yoshida, Miku'
'Yasunami Deceased, Masafumi'
'Mori, Shigeki'
'Okujima, Tetsuo'
'Kamayachi, Takumi'
'Uchiyama, Ikumi'
'Sekiguchi, Ryuta'
'Ito, Shunji'
_publ_section_title
;
 Synthesis of naphth[2,1-a]azulenes via [8 + 2]
 cycloaddition of 2H-cyclohepta[b]furan-2-ones, and their
 reactivity, optical, and structural properties.
;
_journal_issue                   44
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              10088
_journal_page_last               10099
_journal_paper_doi               10.1039/d5ob01492a
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C31 H20 Cl2 N2'
_chemical_formula_sum            'C31 H20 Cl2 N2'
_chemical_formula_weight         491.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-16 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.566(3)
_cell_angle_beta                 96.090(3)
_cell_angle_gamma                96.304(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1306(2)
_cell_length_b                   10.2833(4)
_cell_length_c                   19.6907(8)
_cell_measurement_reflns_used    13233
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.4810
_cell_measurement_theta_min      2.0180
_cell_volume                     1193.44(8)
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_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, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  75.00   0.50    2.00    --  -15.00  45.00   0.00  360
  2  ω   -105.00  75.00   0.50    2.00    --  -15.00  45.00  90.00  360
  3  ω   -105.00  75.00   0.50    2.00    --  -15.00  45.00 180.00  360
  4  ω   -105.00  75.00   0.50    2.00    --  -15.00  45.00 270.00  360
;
_diffrn_measurement_device       'AFC11 SATURN724+ Right'
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0530422000
_diffrn_orient_matrix_UB_12      0.0549204000
_diffrn_orient_matrix_UB_13      -0.0063905000
_diffrn_orient_matrix_UB_21      0.0188612000
_diffrn_orient_matrix_UB_22      -0.0165558000
_diffrn_orient_matrix_UB_23      -0.0355915000
_diffrn_orient_matrix_UB_31      -0.1030911000
_diffrn_orient_matrix_UB_32      -0.0424165000
_diffrn_orient_matrix_UB_33      -0.0089088000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24960
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.762
_diffrn_reflns_theta_min         2.048
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0772P)²+0.1567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5006
_reflns_number_total             6765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01492a2.cif
_cod_data_source_block           shoji_6_autored
_cod_depositor_comments
'Adding full bibliography for 7160792--7160797.cif.'
_cod_database_code               7160795
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Cl2N2C31H20
_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.
;
_cell_oxdiff_angle_alpha         102.566(3)
_cell_oxdiff_angle_beta          96.090(3)
_cell_oxdiff_angle_gamma         96.304(3)
_cell_oxdiff_length_a            6.1306(2)
_cell_oxdiff_length_b            10.2833(4)
_cell_oxdiff_length_c            19.6907(8)
_cell_oxdiff_measurement_reflns_used 13233
_cell_oxdiff_volume              1193.44(8)
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H25A)=Sof(C126)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(1)
 Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C25(H25A), C25(H25)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12),
 C14(H14), C20(H20), C23(H23), C24(H24), C28(H28)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C126(H12A,H12B,H12C), C26(H26A,H26B,H26C)
;
_olex2_exptl_crystal_mounting_method loop
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.734
_oxdiff_exptl_absorpt_empirical_full_min 0.470
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.67004(8) 1.24399(5) 0.98356(3) 0.02535(14) Uani 1 1 d . . . . .
Cl2 Cl 0.26811(8) 1.39907(5) 0.94470(3) 0.02281(13) Uani 1 1 d . . . . .
N1 N 0.6377(3) 0.14076(19) 0.73589(11) 0.0323(4) Uani 1 1 d . . . . .
N2 N -0.0258(3) -0.06906(19) 0.65244(12) 0.0383(5) Uani 1 1 d . . . . .
C1 C -0.0921(3) 0.4673(2) 0.80840(10) 0.0197(4) Uani 1 1 d . . . . .
H1 H -0.091518 0.375170 0.787024 0.024 Uiso 1 1 calc R U . . .
C2 C -0.2494(3) 0.5025(2) 0.85100(11) 0.0227(4) Uani 1 1 d . . . . .
H2 H -0.358086 0.435159 0.857985 0.027 Uiso 1 1 calc R U . . .
C3 C -0.2504(3) 0.6374(2) 0.88421(10) 0.0236(4) Uani 1 1 d . . . . .
H3 H -0.360563 0.661373 0.913317 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0916(3) 0.7356(2) 0.87474(10) 0.0209(4) Uani 1 1 d . . . . .
H4 H -0.090911 0.826329 0.898828 0.025 Uiso 1 1 calc R U . . .
C5 C 0.0703(3) 0.70365(19) 0.82983(10) 0.0182(4) Uani 1 1 d . . . . .
C6 C 0.2352(3) 0.80714(18) 0.81893(10) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.3920(3) 0.77279(18) 0.77641(10) 0.0183(4) Uani 1 1 d . . . . .
H7 H 0.501398 0.840491 0.770129 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3925(3) 0.63707(18) 0.74167(10) 0.0164(4) Uani 1 1 d . . . . .
C9 C 0.5392(3) 0.57958(18) 0.69494(10) 0.0156(4) Uani 1 1 d . . . . .
C10 C 0.7172(3) 0.65045(19) 0.67556(10) 0.0180(4) Uani 1 1 d . . . . .
H10 H 0.741480 0.744524 0.695455 0.022 Uiso 1 1 calc R U . . .
C11 C 0.8680(3) 0.60169(19) 0.63013(10) 0.0199(4) Uani 1 1 d . . . . .
H11 H 0.988953 0.665625 0.627362 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8642(3) 0.4747(2) 0.58934(10) 0.0200(4) Uani 1 1 d . . . . .
H12 H 0.983088 0.464255 0.562232 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7111(3) 0.35652(19) 0.58117(10) 0.0180(4) Uani 1 1 d . . . . .
C14 C 0.5380(3) 0.34168(18) 0.62006(10) 0.0174(4) Uani 1 1 d . . . . .
H14 H 0.455099 0.254386 0.608506 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4644(3) 0.43416(18) 0.67382(10) 0.0156(4) Uani 1 1 d . . . . .
C16 C 0.2797(3) 0.40723(18) 0.70888(10) 0.0163(4) Uani 1 1 d . . . . .
C17 C 0.2335(3) 0.53423(18) 0.75008(10) 0.0157(4) Uani 1 1 d . . . . .
C18 C 0.0697(3) 0.56566(19) 0.79560(10) 0.0165(4) Uani 1 1 d . . . . .
C19 C 0.2373(3) 0.95159(19) 0.85329(10) 0.0188(4) Uani 1 1 d . . . . .
C20 C 0.4250(3) 1.02334(19) 0.89830(10) 0.0199(4) Uani 1 1 d . . . . .
H20 H 0.546496 0.978079 0.909114 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4348(3) 1.16015(19) 0.92723(10) 0.0185(4) Uani 1 1 d . . . . .
C22 C 0.2583(3) 1.22841(19) 0.91160(10) 0.0184(4) Uani 1 1 d . . . . .
C23 C 0.0698(3) 1.15702(19) 0.86761(10) 0.0200(4) Uani 1 1 d . . . . .
H23 H -0.052165 1.202248 0.857247 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0597(3) 1.02066(19) 0.83903(10) 0.0206(4) Uani 1 1 d . . . . .
H24 H -0.069697 0.973237 0.809276 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7349(3) 0.2378(2) 0.52150(11) 0.0234(4) Uani 1 1 d . . . . .
H25A H 0.895775 0.241829 0.516150 0.028 Uiso 0.517(6) 1 calc R U P A 2
H25 H 0.653710 0.156367 0.532131 0.028 Uiso 0.483(6) 1 calc R U P A 1
C27 C 0.6131(4) 0.2549(3) 0.45308(12) 0.0380(6) Uani 1 1 d . . . . .
H27A H 0.454782 0.253116 0.456847 0.057 Uiso 1 1 calc R U . . .
H27B H 0.634446 0.181444 0.414384 0.057 Uiso 1 1 calc R U . . .
H27C H 0.671874 0.341121 0.443991 0.057 Uiso 1 1 calc R U . . .
C28 C 0.1493(3) 0.27707(18) 0.69782(10) 0.0173(4) Uani 1 1 d . . . . .
H28 H -0.007095 0.274108 0.691654 0.021 Uiso 1 1 calc R U . . .
C29 C 0.2291(3) 0.15848(19) 0.69541(10) 0.0188(4) Uani 1 1 d . . . . .
C30 C 0.4575(3) 0.14908(19) 0.71726(11) 0.0222(4) Uani 1 1 d . . . . .
C31 C 0.0852(3) 0.0319(2) 0.67250(11) 0.0235(4) Uani 1 1 d . . . . .
C126 C 0.6578(9) 0.1009(4) 0.5294(3) 0.0394(14) Uani 0.517(6) 1 d . . P A 2
H12A H 0.719119 0.090839 0.575695 0.059 Uiso 0.517(6) 1 calc R U P A 2
H12B H 0.707579 0.034082 0.492813 0.059 Uiso 0.517(6) 1 calc R U P A 2
H12C H 0.495702 0.087057 0.524827 0.059 Uiso 0.517(6) 1 calc R U P A 2
C26 C 0.9701(7) 0.2078(5) 0.5144(2) 0.0265(12) Uani 0.483(6) 1 d . . P A 1
H26A H 1.051679 0.279557 0.497784 0.040 Uiso 0.483(6) 1 calc R U P A 1
H26B H 0.965823 0.121742 0.480662 0.040 Uiso 0.483(6) 1 calc R U P A 1
H26C H 1.044281 0.202750 0.560171 0.040 Uiso 0.483(6) 1 calc R U P A 1
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'
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
C2 C1 H1 119.3 . . ?
C2 C1 C18 121.36(18) . . ?
C18 C1 H1 119.3 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.26(18) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.10(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.33(18) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 121.38(17) . . ?
C4 C5 C18 118.32(17) . . ?
C18 C5 C6 120.30(16) . . ?
C5 C6 C19 121.24(16) . . ?
C7 C6 C5 119.97(17) . . ?
C7 C6 C19 118.79(16) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.45(17) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 129.56(16) . . ?
C17 C8 C7 121.24(17) . . ?
C17 C8 C9 109.20(16) . . ?
C8 C9 C15 106.93(15) . . ?
C10 C9 C8 125.17(17) . . ?
C10 C9 C15 127.90(17) . . ?
C9 C10 H10 115.7 . . ?
C9 C10 C11 128.55(18) . . ?
C11 C10 H10 115.7 . . ?
C10 C11 H11 115.5 . . ?
C12 C11 C10 129.02(17) . . ?
C12 C11 H11 115.5 . . ?
C11 C12 H12 114.8 . . ?
C11 C12 C13 130.34(18) . . ?
C13 C12 H12 114.8 . . ?
C12 C13 C25 116.25(17) . . ?
C14 C13 C12 125.95(18) . . ?
C14 C13 C25 117.73(17) . . ?
C13 C14 H14 114.5 . . ?
C13 C14 C15 130.93(17) . . ?
C15 C14 H14 114.5 . . ?
C14 C15 C9 126.08(16) . . ?
C14 C15 C16 125.60(17) . . ?
C16 C15 C9 107.58(16) . . ?
C15 C16 C17 108.18(15) . . ?
C15 C16 C28 124.35(17) . . ?
C28 C16 C17 127.11(17) . . ?
C8 C17 C16 108.09(16) . . ?
C8 C17 C18 120.01(16) . . ?
C18 C17 C16 131.86(16) . . ?
C1 C18 C5 118.58(17) . . ?
C1 C18 C17 123.42(17) . . ?
C5 C18 C17 118.00(16) . . ?
C20 C19 C6 119.93(17) . . ?
C24 C19 C6 121.57(17) . . ?
C24 C19 C20 118.42(17) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.56(18) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 Cl1 118.72(15) . . ?
C20 C21 C22 120.49(17) . . ?
C22 C21 Cl1 120.78(15) . . ?
C21 C22 Cl2 121.69(15) . . ?
C21 C22 C23 119.15(17) . . ?
C23 C22 Cl2 119.16(15) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.35(18) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.01(18) . . ?
C23 C24 H24 119.5 . . ?
C13 C25 H25A 107.3 . . ?
C13 C25 H25 106.2 . . ?
C27 C25 C13 109.31(17) . . ?
C27 C25 H25A 107.3 . . ?
C27 C25 H25 106.2 . . ?
C126 C25 C13 117.5(2) . . ?
C126 C25 H25A 107.3 . . ?
C126 C25 C27 107.6(3) . . ?
C26 C25 C13 115.9(2) . . ?
C26 C25 H25 106.2 . . ?
C26 C25 C27 112.5(2) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C28 H28 117.0 . . ?
C29 C28 C16 126.09(17) . . ?
C29 C28 H28 117.0 . . ?
C28 C29 C30 123.31(17) . . ?
C28 C29 C31 121.22(18) . . ?
C30 C29 C31 115.44(17) . . ?
N1 C30 C29 178.5(2) . . ?
N2 C31 C29 177.8(2) . . ?
C25 C126 H12A 109.5 . . ?
C25 C126 H12B 109.5 . . ?
C25 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 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 . . ?
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 C21 1.7395(19) . ?
Cl2 C22 1.7261(19) . ?
N1 C30 1.145(3) . ?
N2 C31 1.143(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(3) . ?
C1 C18 1.419(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(3) . ?
C5 C6 1.452(3) . ?
C5 C18 1.432(3) . ?
C6 C7 1.366(3) . ?
C6 C19 1.490(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.415(3) . ?
C8 C9 1.435(3) . ?
C8 C17 1.407(2) . ?
C9 C10 1.379(2) . ?
C9 C15 1.469(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.410(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.420(3) . ?
C13 C14 1.387(3) . ?
C13 C25 1.531(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(3) . ?
C15 C16 1.419(2) . ?
C16 C17 1.454(3) . ?
C16 C28 1.442(2) . ?
C17 C18 1.432(3) . ?
C19 C20 1.402(3) . ?
C19 C24 1.400(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.396(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C25 H25A 1.0000 . ?
C25 H25 1.0000 . ?
C25 C27 1.524(3) . ?
C25 C126 1.482(5) . ?
C25 C26 1.522(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.356(3) . ?
C29 C30 1.441(3) . ?
C29 C31 1.444(3) . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
Cl1 C21 C22 Cl2 2.2(2) . . . . ?
Cl1 C21 C22 C23 -178.34(14) . . . . ?
Cl2 C22 C23 C24 178.49(15) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C1 C18 C5 1.8(3) . . . . ?
C2 C1 C18 C17 -178.27(18) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C3 C4 C5 C6 178.98(18) . . . . ?
C3 C4 C5 C18 -1.7(3) . . . . ?
C4 C5 C6 C7 178.66(18) . . . . ?
C4 C5 C6 C19 -1.5(3) . . . . ?
C4 C5 C18 C1 -0.2(3) . . . . ?
C4 C5 C18 C17 179.79(17) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C5 C6 C19 C20 120.9(2) . . . . ?
C5 C6 C19 C24 -62.5(3) . . . . ?
C6 C5 C18 C1 179.10(17) . . . . ?
C6 C5 C18 C17 -0.9(3) . . . . ?
C6 C7 C8 C9 179.63(18) . . . . ?
C6 C7 C8 C17 -0.3(3) . . . . ?
C6 C19 C20 C21 175.93(17) . . . . ?
C6 C19 C24 C23 -175.61(17) . . . . ?
C7 C6 C19 C20 -59.2(3) . . . . ?
C7 C6 C19 C24 117.4(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C7 C8 C9 C15 -179.77(18) . . . . ?
C7 C8 C17 C16 -179.19(17) . . . . ?
C7 C8 C17 C18 -1.3(3) . . . . ?
C8 C9 C10 C11 -179.87(19) . . . . ?
C8 C9 C15 C14 169.32(18) . . . . ?
C8 C9 C15 C16 -1.2(2) . . . . ?
C8 C17 C18 C1 -178.16(17) . . . . ?
C8 C17 C18 C5 1.8(3) . . . . ?
C9 C8 C17 C16 0.9(2) . . . . ?
C9 C8 C17 C18 178.78(16) . . . . ?
C9 C10 C11 C12 6.3(4) . . . . ?
C9 C15 C16 C17 1.7(2) . . . . ?
C9 C15 C16 C28 175.25(17) . . . . ?
C10 C9 C15 C14 -11.6(3) . . . . ?
C10 C9 C15 C16 177.94(19) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 -7.2(3) . . . . ?
C11 C12 C13 C25 169.7(2) . . . . ?
C12 C13 C14 C15 2.1(3) . . . . ?
C12 C13 C25 C27 -84.0(2) . . . . ?
C12 C13 C25 C126 153.0(3) . . . . ?
C12 C13 C25 C26 44.3(3) . . . . ?
C13 C14 C15 C9 9.6(3) . . . . ?
C13 C14 C15 C16 178.46(19) . . . . ?
C14 C13 C25 C27 93.2(2) . . . . ?
C14 C13 C25 C126 -29.8(3) . . . . ?
C14 C13 C25 C26 -138.5(3) . . . . ?
C14 C15 C16 C17 -168.85(18) . . . . ?
C14 C15 C16 C28 4.7(3) . . . . ?
C15 C9 C10 C11 1.2(3) . . . . ?
C15 C16 C17 C8 -1.6(2) . . . . ?
C15 C16 C17 C18 -179.18(19) . . . . ?
C15 C16 C28 C29 46.3(3) . . . . ?
C16 C17 C18 C1 -0.8(3) . . . . ?
C16 C17 C18 C5 179.15(18) . . . . ?
C16 C28 C29 C30 12.6(3) . . . . ?
C16 C28 C29 C31 -169.53(19) . . . . ?
C17 C8 C9 C10 -178.96(18) . . . . ?
C17 C8 C9 C15 0.2(2) . . . . ?
C17 C16 C28 C29 -141.3(2) . . . . ?
C18 C1 C2 C3 -1.4(3) . . . . ?
C18 C5 C6 C7 -0.7(3) . . . . ?
C18 C5 C6 C19 179.21(17) . . . . ?
C19 C6 C7 C8 -178.63(17) . . . . ?
C19 C20 C21 Cl1 179.24(15) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
C20 C21 C22 Cl2 -178.21(15) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C19 -0.2(3) . . . . ?
C24 C19 C20 C21 -0.8(3) . . . . ?
C25 C13 C14 C15 -174.83(19) . . . . ?
C28 C16 C17 C8 -174.93(18) . . . . ?
C28 C16 C17 C18 7.5(3) . . . . ?
