#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:11:10 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134245.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_7134245
loop_
_publ_author_name
'Shu, Yilin'
'Huang, Jianmin'
'Yang, Junfang'
'Shangguan, Zhichun'
'Ma, Junlong'
'Li, Cheng'
'Zhang, Guanxin'
'Peng, Qian'
'Zhang, Xi-Sha'
'Fan, Qitang'
'Wang, Bing'
'Zhang, Deqing'
_publ_section_title
;
 Heptene end-capped Thiele hydrocarbons with tunable configuration and
 emission and on-surface transformation via annulation.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3994
_journal_page_last               3997
_journal_paper_doi               10.1039/d5cc00053j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C36 H20 Br2 F2'
_chemical_formula_sum            'C36 H20 Br2 F2'
_chemical_formula_weight         650.34
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2lls55
_audit_creation_date             2025-01-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-01-31 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                81.594(4)
_cell_angle_beta                 80.336(3)
_cell_angle_gamma                81.165(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7937(3)
_cell_length_b                   11.0552(5)
_cell_length_c                   14.1737(6)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.0810
_cell_measurement_theta_min      1.8710
_cell_volume                     1331.95(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -27.00   0.50    1.83    --  -10.70  45.00  90.00  146
  2  ω    -22.00  78.00   0.50    1.83    --  -10.70  45.00  90.00  200
  3  ω    -21.00  78.00   0.50    1.83    --  -10.70  45.00 175.50  198
  4  ω    -68.00 -42.00   0.50    1.83    --  -10.70  45.00  20.80   52
  5  ω    -12.00  40.00   0.50    1.83    --  -10.70  45.00  20.80  104
  6  ω   -100.00  -1.00   0.50    1.83    --  -10.70  45.00 150.00  198
  7  ω     -6.00  68.00   0.50    1.83    --  -10.70  45.00 -15.82  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0227032000
_diffrn_orient_matrix_UB_12      0.0101329000
_diffrn_orient_matrix_UB_13      -0.0465308000
_diffrn_orient_matrix_UB_21      -0.0787555000
_diffrn_orient_matrix_UB_22      0.0140085000
_diffrn_orient_matrix_UB_23      0.0209263000
_diffrn_orient_matrix_UB_31      0.0098024000
_diffrn_orient_matrix_UB_32      0.0631067000
_diffrn_orient_matrix_UB_33      -0.0037298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.918
_diffrn_reflns_theta_min         1.879
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7129
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0315
_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)+(0.0228P)²+0.6974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5904
_reflns_number_total             7129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00053j2.cif
_cod_data_source_block           2c-PVT
_cod_depositor_comments
'Adding full bibliography for 7134240--7134246.cif.'
_cod_database_code               7134245
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C F Cl H'
_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   0.861
_shelx_estimated_absorpt_t_min   0.607
_olex2_refinement_description
;
1. Restrained distances
 F2A-C20 = F1A-C17
 1.34 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Br1A \\sim Br2A \\sim F1 \\sim F2 \\sim Br1 \\sim Br2 \\sim F1A \\sim F2A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(F2A) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
3. Others
 Sof(Br1)=Sof(Br2)=Sof(F1A)=Sof(F2A)=1-FVAR(1)
 Sof(Br1A)=Sof(Br2A)=Sof(F1)=Sof(F2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35)
;
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.848
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
C1 C 0.5670(2) 0.27107(16) 0.20018(12) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.7176(2) 0.23553(16) 0.13974(12) 0.0196(3) Uani 1 1 d . . . . .
C3 C 0.8559(2) 0.26150(18) 0.16340(13) 0.0248(4) Uani 1 1 d . . . . .
H3 H 0.852096 0.303655 0.217716 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9980(2) 0.22734(19) 0.10971(14) 0.0283(4) Uani 1 1 d . . . . .
H4 H 1.090822 0.247173 0.126219 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0042(2) 0.16391(18) 0.03158(14) 0.0263(4) Uani 1 1 d . . . . .
H5 H 1.101825 0.137513 -0.004494 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8688(2) 0.13911(17) 0.00620(13) 0.0241(4) Uani 1 1 d . . . . .
H6 H 0.874489 0.095228 -0.047396 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7233(2) 0.17695(16) 0.05738(12) 0.0203(4) Uani 1 1 d . . . . .
C8 C 0.5852(2) 0.15787(17) 0.01959(13) 0.0241(4) Uani 1 1 d . . . . .
H8 H 0.593816 0.086007 -0.011409 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4483(2) 0.23012(18) 0.02372(13) 0.0252(4) Uani 1 1 d . . . . .
H9 H 0.371951 0.204809 -0.006575 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4014(2) 0.34322(17) 0.06909(13) 0.0226(4) Uani 1 1 d . . . . .
C11 C 0.2901(2) 0.43280(19) 0.03088(14) 0.0285(4) Uani 1 1 d . . . . .
H11 H 0.245547 0.417525 -0.022116 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2439(2) 0.54285(19) 0.06877(15) 0.0326(5) Uani 1 1 d . . . . .
H12 H 0.167204 0.602051 0.042265 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3088(2) 0.56765(19) 0.14531(15) 0.0319(4) Uani 1 1 d . . . . .
H13 H 0.279993 0.644876 0.169665 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4153(2) 0.47942(18) 0.18569(14) 0.0268(4) Uani 1 1 d . . . . .
H14 H 0.459434 0.496107 0.238400 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4595(2) 0.36572(17) 0.15042(13) 0.0216(4) Uani 1 1 d . . . . .
C16 C 0.5351(2) 0.23052(16) 0.29574(12) 0.0193(3) Uani 1 1 d . . . . .
C17 C 0.38628(19) 0.26022(17) 0.35756(12) 0.0203(4) Uani 1 1 d D . . . .
C18 C 0.38018(19) 0.25620(17) 0.45275(13) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.5158(2) 0.22183(16) 0.50312(12) 0.0198(3) Uani 1 1 d . . . . .
C20 C 0.63983(19) 0.14561(16) 0.44654(12) 0.0197(4) Uani 1 1 d D . . . .
C21 C 0.64511(19) 0.15007(16) 0.35126(12) 0.0193(3) Uani 1 1 d . . . . .
C22 C 0.5174(2) 0.25142(17) 0.59283(12) 0.0202(4) Uani 1 1 d . . . . .
C23 C 0.6536(2) 0.21668(17) 0.64443(13) 0.0228(4) Uani 1 1 d . . . . .
C24 C 0.7908(2) 0.2677(2) 0.61042(14) 0.0310(4) Uani 1 1 d . . . . .
H24 H 0.793399 0.331860 0.557875 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9230(2) 0.2260(2) 0.65242(16) 0.0411(6) Uani 1 1 d . . . . .
H25 H 1.015411 0.262619 0.630127 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9198(2) 0.1308(2) 0.72689(16) 0.0417(6) Uani 1 1 d . . . . .
H26 H 1.012273 0.097927 0.753065 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7833(2) 0.0829(2) 0.76364(15) 0.0343(5) Uani 1 1 d . . . . .
H27 H 0.782881 0.017589 0.815300 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6452(2) 0.12864(18) 0.72629(13) 0.0251(4) Uani 1 1 d . . . . .
C29 C 0.5017(2) 0.08209(18) 0.77278(13) 0.0272(4) Uani 1 1 d . . . . .
H29 H 0.511177 -0.000646 0.803162 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3574(2) 0.14347(18) 0.77733(13) 0.0254(4) Uani 1 1 d . . . . .
H30 H 0.276691 0.099709 0.812478 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3087(2) 0.26875(17) 0.73521(13) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.1765(2) 0.33715(19) 0.78112(14) 0.0272(4) Uani 1 1 d . . . . .
H32 H 0.121210 0.300372 0.838934 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1245(2) 0.4556(2) 0.74509(15) 0.0326(5) Uani 1 1 d . . . . .
H33 H 0.034247 0.499454 0.777676 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2040(2) 0.51099(19) 0.66098(15) 0.0320(4) Uani 1 1 d . . . . .
H34 H 0.169959 0.593581 0.636415 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3328(2) 0.44516(18) 0.61326(14) 0.0274(4) Uani 1 1 d . . . . .
H35 H 0.387376 0.483339 0.555770 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3845(2) 0.32391(17) 0.64773(12) 0.0208(4) Uani 1 1 d . . . . .
Br1A Br 0.78291(2) 0.02369(2) 0.50391(2) 0.02865(6) Uani 0.9635(9) 1 d . U P A 1
Br2A Br 0.19502(2) 0.27221(2) 0.31090(2) 0.03082(7) Uani 0.9635(9) 1 d . U P A 1
F1 F 0.24212(14) 0.27526(13) 0.50827(8) 0.0269(3) Uani 0.9635(9) 1 d . U P A 1
F2 F 0.75410(18) 0.07526(17) 0.30151(13) 0.0256(4) Uani 0.9635(9) 1 d . U P A 1
Br1 Br 0.1612(12) 0.3284(10) 0.4916(6) 0.065(3) Uani 0.0365(9) 1 d . U P A 2
Br2 Br 0.8092(15) 0.0430(12) 0.3189(8) 0.058(3) Uani 0.0365(9) 1 d . U P A 2
F1A F 0.270(4) 0.312(3) 0.308(3) 0.051(9) Uani 0.0365(9) 1 d D U P A 2
F2A F 0.693(5) 0.067(3) 0.518(2) 0.056(10) Uani 0.0365(9) 1 d D U P A 2
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'
Br Br -0.2901 2.4595 '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'
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
C15 C1 C2 114.22(15) . . ?
C16 C1 C2 123.40(16) . . ?
C16 C1 C15 122.06(16) . . ?
C3 C2 C1 120.18(15) . . ?
C3 C2 C7 119.05(16) . . ?
C7 C2 C1 120.77(15) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.50(17) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.39(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.94(17) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.57(16) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C8 123.74(16) . . ?
C6 C7 C2 118.40(16) . . ?
C6 C7 C8 117.82(16) . . ?
C7 C8 H8 116.3 . . ?
C9 C8 C7 127.34(17) . . ?
C9 C8 H8 116.3 . . ?
C8 C9 H9 116.0 . . ?
C8 C9 C10 127.99(16) . . ?
C10 C9 H9 116.0 . . ?
C11 C10 C9 118.28(17) . . ?
C11 C10 C15 118.15(17) . . ?
C15 C10 C9 123.56(16) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.13(18) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.39(18) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.38(19) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.02(18) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C1 121.38(16) . . ?
C14 C15 C1 118.91(16) . . ?
C14 C15 C10 119.71(17) . . ?
C1 C16 C17 125.23(16) . . ?
C1 C16 C21 124.36(16) . . ?
C21 C16 C17 110.41(15) . . ?
C16 C17 Br2A 121.23(12) . . ?
C18 C17 C16 120.62(15) . . ?
C18 C17 Br2A 116.93(13) . . ?
C18 C17 F1A 124.9(18) . . ?
F1A C17 C16 113.3(18) . . ?
C17 C18 C19 124.06(15) . . ?
C17 C18 F1 119.48(15) . . ?
C17 C18 Br1 101.5(3) . . ?
C19 C18 Br1 133.8(3) . . ?
F1 C18 C19 116.27(15) . . ?
C18 C19 C20 110.58(14) . . ?
C22 C19 C18 122.79(16) . . ?
C22 C19 C20 126.49(16) . . ?
C19 C20 Br1A 122.81(13) . . ?
C21 C20 C19 120.59(15) . . ?
C21 C20 Br1A 116.17(13) . . ?
F2A C20 C19 99(2) . . ?
F2A C20 C21 137.4(19) . . ?
C16 C21 Br2 133.0(4) . . ?
C20 C21 C16 124.01(15) . . ?
C20 C21 F2 119.84(16) . . ?
C20 C21 Br2 103.0(4) . . ?
F2 C21 C16 116.12(15) . . ?
C19 C22 C23 123.16(16) . . ?
C19 C22 C36 123.56(15) . . ?
C23 C22 C36 113.27(14) . . ?
C24 C23 C22 120.53(17) . . ?
C24 C23 C28 120.13(17) . . ?
C28 C23 C22 119.30(16) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.41(19) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C29 123.30(17) . . ?
C27 C28 C23 117.66(19) . . ?
C27 C28 C29 119.04(19) . . ?
C28 C29 H29 116.5 . . ?
C30 C29 C28 126.92(19) . . ?
C30 C29 H29 116.5 . . ?
C29 C30 H30 115.9 . . ?
C29 C30 C31 128.21(18) . . ?
C31 C30 H30 115.9 . . ?
C32 C31 C30 119.17(17) . . ?
C32 C31 C36 117.67(17) . . ?
C36 C31 C30 123.10(16) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.02(18) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.83(18) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.45(19) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.29(18) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C22 119.50(16) . . ?
C35 C36 C22 120.87(16) . . ?
C35 C36 C31 119.63(16) . . ?
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
C1 C2 1.484(2) . ?
C1 C15 1.480(2) . ?
C1 C16 1.359(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.406(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(2) . ?
C7 C8 1.461(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.337(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.461(3) . ?
C10 C11 1.399(3) . ?
C10 C15 1.404(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(3) . ?
C16 C17 1.468(2) . ?
C16 C21 1.460(2) . ?
C17 C18 1.336(2) . ?
C17 Br2A 1.8876(16) . ?
C17 F1A 1.347(10) . ?
C18 C19 1.464(2) . ?
C18 F1 1.337(2) . ?
C18 Br1 1.987(10) . ?
C19 C20 1.471(2) . ?
C19 C22 1.361(2) . ?
C20 C21 1.337(2) . ?
C20 Br1A 1.8876(17) . ?
C20 F2A 1.333(10) . ?
C21 F2 1.342(2) . ?
C21 Br2 1.762(12) . ?
C22 C23 1.480(2) . ?
C22 C36 1.484(2) . ?
C23 C24 1.393(3) . ?
C23 C28 1.401(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(3) . ?
C28 C29 1.454(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.340(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.456(3) . ?
C31 C32 1.403(3) . ?
C31 C36 1.407(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(3) . ?
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
C1 C2 C3 C4 178.66(18) . . . . ?
C1 C2 C7 C6 -176.38(16) . . . . ?
C1 C2 C7 C8 6.3(3) . . . . ?
C1 C16 C17 C18 -155.53(19) . . . . ?
C1 C16 C17 Br2A 37.4(2) . . . . ?
C1 C16 C17 F1A 13(2) . . . . ?
C1 C16 C21 C20 154.57(18) . . . . ?
C1 C16 C21 F2 -27.1(3) . . . . ?
C1 C16 C21 Br2 -24.2(7) . . . . ?
C2 C1 C15 C10 62.5(2) . . . . ?
C2 C1 C15 C14 -117.60(18) . . . . ?
C2 C1 C16 C17 -178.03(16) . . . . ?
C2 C1 C16 C21 1.6(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C2 C7 C8 C9 31.6(3) . . . . ?
C3 C2 C7 C6 4.5(3) . . . . ?
C3 C2 C7 C8 -172.81(17) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C2 -3.6(3) . . . . ?
C5 C6 C7 C8 173.86(17) . . . . ?
C6 C7 C8 C9 -145.7(2) . . . . ?
C7 C2 C3 C4 -2.2(3) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C11 151.0(2) . . . . ?
C8 C9 C10 C15 -30.5(3) . . . . ?
C9 C10 C11 C12 -178.30(17) . . . . ?
C9 C10 C15 C1 -3.9(3) . . . . ?
C9 C10 C15 C14 176.24(17) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C10 C15 C1 174.58(16) . . . . ?
C11 C10 C15 C14 -5.3(3) . . . . ?
C11 C12 C13 C14 -2.6(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C1 -176.24(17) . . . . ?
C13 C14 C15 C10 3.6(3) . . . . ?
C15 C1 C2 C3 114.75(19) . . . . ?
C15 C1 C2 C7 -64.4(2) . . . . ?
C15 C1 C16 C17 8.9(3) . . . . ?
C15 C1 C16 C21 -171.48(16) . . . . ?
C15 C10 C11 C12 3.1(3) . . . . ?
C16 C1 C2 C3 -58.8(2) . . . . ?
C16 C1 C2 C7 122.1(2) . . . . ?
C16 C1 C15 C10 -123.83(19) . . . . ?
C16 C1 C15 C14 56.0(2) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C16 C17 C18 F1 -175.39(16) . . . . ?
C16 C17 C18 Br1 171.8(3) . . . . ?
C17 C16 C21 C20 -25.8(2) . . . . ?
C17 C16 C21 F2 152.53(16) . . . . ?
C17 C16 C21 Br2 155.4(6) . . . . ?
C17 C18 C19 C20 -23.5(3) . . . . ?
C17 C18 C19 C22 160.54(18) . . . . ?
C18 C19 C20 C21 22.7(2) . . . . ?
C18 C19 C20 Br1A -149.53(13) . . . . ?
C18 C19 C20 F2A -142.2(19) . . . . ?
C18 C19 C22 C23 179.76(17) . . . . ?
C18 C19 C22 C36 -1.6(3) . . . . ?
C19 C20 C21 C16 1.8(3) . . . . ?
C19 C20 C21 F2 -176.50(17) . . . . ?
C19 C20 C21 Br2 -179.2(5) . . . . ?
C19 C22 C23 C24 66.8(3) . . . . ?
C19 C22 C23 C28 -111.1(2) . . . . ?
C19 C22 C36 C31 116.4(2) . . . . ?
C19 C22 C36 C35 -62.8(2) . . . . ?
C20 C19 C22 C23 4.5(3) . . . . ?
C20 C19 C22 C36 -176.89(17) . . . . ?
C21 C16 C17 C18 24.8(2) . . . . ?
C21 C16 C17 Br2A -142.21(13) . . . . ?
C21 C16 C17 F1A -166.9(19) . . . . ?
C22 C19 C20 C21 -161.62(18) . . . . ?
C22 C19 C20 Br1A 26.2(3) . . . . ?
C22 C19 C20 F2A 33.5(19) . . . . ?
C22 C23 C24 C25 -173.15(18) . . . . ?
C22 C23 C28 C27 169.53(16) . . . . ?
C22 C23 C28 C29 -9.6(3) . . . . ?
C23 C22 C36 C31 -64.9(2) . . . . ?
C23 C22 C36 C35 115.88(19) . . . . ?
C23 C24 C25 C26 1.7(3) . . . . ?
C23 C28 C29 C30 -31.4(3) . . . . ?
C24 C23 C28 C27 -8.4(3) . . . . ?
C24 C23 C28 C29 172.45(17) . . . . ?
C24 C25 C26 C27 -4.3(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C23 5.9(3) . . . . ?
C26 C27 C28 C29 -174.91(18) . . . . ?
C27 C28 C29 C30 149.5(2) . . . . ?
C28 C23 C24 C25 4.7(3) . . . . ?
C28 C29 C30 C31 1.9(3) . . . . ?
C29 C30 C31 C32 -149.93(19) . . . . ?
C29 C30 C31 C36 32.7(3) . . . . ?
C30 C31 C32 C33 -179.94(18) . . . . ?
C30 C31 C36 C22 2.1(3) . . . . ?
C30 C31 C36 C35 -178.62(17) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C31 C36 C22 -175.27(16) . . . . ?
C32 C31 C36 C35 4.0(3) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C35 C36 C22 176.28(17) . . . . ?
C34 C35 C36 C31 -3.0(3) . . . . ?
C36 C22 C23 C24 -111.90(19) . . . . ?
C36 C22 C23 C28 70.2(2) . . . . ?
C36 C31 C32 C33 -2.5(3) . . . . ?
Br1A C20 C21 C16 174.43(14) . . . . ?
Br1A C20 C21 F2 -3.8(2) . . . . ?
Br2A C17 C18 C19 166.90(14) . . . . ?
Br2A C17 C18 F1 -7.8(2) . . . . ?
F1 C18 C19 C20 151.34(16) . . . . ?
F1 C18 C19 C22 -24.6(3) . . . . ?
Br1 C18 C19 C20 166.7(4) . . . . ?
Br1 C18 C19 C22 -9.2(5) . . . . ?
F1A C17 C18 C19 -167(2) . . . . ?
F1A C17 C18 Br1 5(2) . . . . ?
F2A C20 C21 C16 159(3) . . . . ?
F2A C20 C21 Br2 -22(3) . . . . ?
