#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:26:21 +0200 (Mon 05 de Aug de 2024) $
#$Revision: 293791 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/89/7248925.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_7248925
loop_
_publ_author_name
'Kusumoto, Sotaro'
'Wakabayashi, Kaede'
'Rakumitsu, Kenta'
'Kim, Yang'
'Koide, Yoshihiro'
_publ_section_title
;
 Photosalient effect and photodimerization of mono- and dicationic organic
 salts incorporated in 4-styrylpyridine
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3791
_journal_page_last               3794
_journal_paper_doi               10.1039/D4CE00538D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(Br), 2(H2 O), C40 H36 N2'
_chemical_formula_sum            'C40 H40 Br2 N2 O2'
_chemical_formula_weight         740.56
_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   mixed
_audit_creation_date             2024-05-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.487(3)
_cell_angle_beta                 105.034(3)
_cell_angle_gamma                118.199(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6895(3)
_cell_length_b                   9.7559(4)
_cell_length_c                   10.9467(3)
_cell_measurement_reflns_used    6438
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.7080
_cell_measurement_theta_min      3.2900
_cell_volume                     840.99(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.111a 64-bit (release 27-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  79.00   0.50    1.00    --    5.57  38.00  60.00  118
  2  ω     38.00  67.00   0.50    1.00    --    5.57  77.00  30.00   58
  3  ω     -2.00  24.00   0.50    1.00    --    5.57  77.00  30.00   52
  4  ω     -9.00  78.00   0.50    1.00    --    5.57  57.00 -60.00  174
  5  ω     -7.00  70.00   0.50    1.00    --    5.57  38.00-150.00  154
  6  ω      5.00  31.00   0.50    1.00    --    5.57 -99.00 -90.00   52
  7  ω    -11.00  20.00   0.50    1.00    --    5.57 -99.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10002
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.931
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0340
_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)+(0.0241P)²+0.5723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3681
_reflns_number_total             4172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00538d4.cif
_cod_data_source_block           240423_nnore_benzylbr_uv_auto
_cod_depositor_comments
'Adding full bibliography for 7248924--7248927.cif.'
_cod_original_cell_volume        840.99(6)
_cod_database_code               7248925
_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   0.976
_shelx_estimated_absorpt_t_min   0.527
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=1-FVAR(1)
 Sof(C10)=Sof(H10)=Sof(C7)=Sof(H7)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C9(H9), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C19(H19), C1(H1), C13(H13), C14(H14), C18(H18), C20(H20),
 C6(H6), C2(H2), C15(H15), C12(H12), C5(H5), C3(H3)
;
_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
;
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
Br1 Br 1.03160(2) 0.78126(3) 0.53936(2) 0.02636(7) Uani 1 1 d . . . . .
O1 O 0.7960(2) 0.4152(3) 0.31900(18) 0.0380(4) Uani 1 1 d . . . . .
N1 N 0.4063(2) 0.4482(2) 0.31531(16) 0.0220(3) Uani 1 1 d . . . . .
C21 C 0.2478(3) 0.3406(3) -0.1044(2) 0.0315(5) Uani 1 1 d . . . . .
H21 H 0.257715 0.423809 -0.144506 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3119(3) 0.3789(3) 0.0329(2) 0.0270(4) Uani 1 1 d . . . . .
H22 H 0.366537 0.488242 0.086277 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1535(3) 0.0612(3) -0.1242(2) 0.0305(5) Uani 1 1 d . . . . .
H19 H 0.099507 -0.047874 -0.177857 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7703(3) 1.2755(3) 1.0001(2) 0.0308(5) Uani 1 1 d . . . . .
H1 H 0.820153 1.337403 1.090808 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2959(3) 0.2574(3) 0.0916(2) 0.0244(4) Uani 1 1 d . . . . .
C13 C 0.2835(3) 0.4648(3) 0.3355(2) 0.0331(5) Uani 1 1 d . . . . .
H13 H 0.171922 0.372837 0.304685 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5644(3) 0.5774(3) 0.3589(2) 0.0297(5) Uani 1 1 d . . . . .
H14 H 0.650777 0.564250 0.345104 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2159(3) 0.0983(3) 0.0125(2) 0.0284(5) Uani 1 1 d . . . . .
H18 H 0.203758 0.014355 0.052269 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1698(3) 0.1824(3) -0.1826(2) 0.0309(5) Uani 1 1 d . . . . .
H20 H 0.127359 0.157018 -0.276380 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8692(3) 1.2875(3) 0.9273(3) 0.0350(5) Uani 1 1 d . . . . .
H6 H 0.988061 1.357611 0.967551 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5988(3) 1.1733(3) 0.9408(3) 0.0382(6) Uani 1 1 d . . . . .
H2 H 0.529534 1.164629 0.990578 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6018(4) 0.7262(3) 0.4224(2) 0.0470(7) Uani 1 1 d . . . . .
H15 H 0.714332 0.816240 0.452242 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3677(4) 0.2897(3) 0.2398(2) 0.0435(7) Uani 1 1 d . . . . .
H16A H 0.285922 0.202000 0.265698 0.052 Uiso 1 1 calc R U . . .
H16B H 0.472007 0.286993 0.263009 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3186(5) 0.6134(4) 0.4002(3) 0.0502(8) Uani 1 1 d . . . . .
H12 H 0.231337 0.624029 0.415198 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7959(4) 1.1975(3) 0.7957(3) 0.0462(7) Uani 1 1 d . . . . .
H5 H 0.864970 1.207263 0.745532 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4811(5) 0.7497(4) 0.4446(2) 0.0564(10) Uani 1 1 d . . . . .
C3 C 0.5270(3) 1.0838(3) 0.8101(3) 0.0478(7) Uani 1 1 d . . . . .
H3 H 0.408048 1.013609 0.770377 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6234(5) 1.0935(3) 0.7356(2) 0.0498(8) Uani 1 1 d . . . . .
C10 C 0.5717(4) 0.9380(4) 0.5037(3) 0.0149(9) Uani 0.530(5) 1 d . . P A 1
H10 H 0.696943 0.994534 0.545653 0.018 Uiso 0.530(5) 1 calc R U P A 1
C7 C 0.4898(4) 0.9786(4) 0.5947(3) 0.0141(9) Uani 0.530(5) 1 d . . P A 1
H7 H 0.393464 0.878428 0.598969 0.017 Uiso 0.530(5) 1 calc R U P A 1
C9 C 0.4446(5) 0.8767(5) 0.5109(4) 0.0167(10) Uani 0.470(5) 1 d . . P A 2
H9 H 0.373057 0.835401 0.564753 0.020 Uiso 0.470(5) 1 calc R U P A 2
C8 C 0.6137(5) 1.0386(5) 0.5877(4) 0.0176(11) Uani 0.470(5) 1 d . . P A 2
H8 H 0.713930 1.035525 0.583187 0.021 Uiso 0.470(5) 1 calc R U P A 2
H1A H 0.863(4) 0.500(4) 0.367(3) 0.048(10) Uiso 1 1 d . . . . .
H1B H 0.825(4) 0.362(4) 0.343(3) 0.040(9) Uiso 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
H1A O1 H1B 104(3) . . ?
C13 N1 C14 120.32(19) . . ?
C13 N1 C16 120.4(2) . . ?
C14 N1 C16 119.2(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 C21 119.8(2) . . ?
C17 C22 H22 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.1(2) . . ?
C6 C1 H1 120.3 . . ?
C6 C1 C2 119.4(2) . . ?
C2 C1 H1 120.3 . . ?
C22 C17 C18 119.53(19) . . ?
C22 C17 C16 123.18(19) . . ?
C18 C17 C16 117.25(19) . . ?
N1 C13 H13 119.9 . . ?
N1 C13 C12 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
N1 C14 H14 119.7 . . ?
N1 C14 C15 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C11 121.4(3) . . ?
C11 C15 H15 119.3 . . ?
N1 C16 C17 112.59(17) . . ?
N1 C16 H16A 109.1 . . ?
N1 C16 H16B 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 120.9(2) . . ?
C4 C5 H5 119.5 . . ?
C15 C11 C12 117.0(2) . . ?
C15 C11 C10 104.5(3) . . ?
C15 C11 C9 145.4(3) . . ?
C12 C11 C10 138.1(3) . . ?
C12 C11 C9 97.5(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C7 138.4(3) . . ?
C5 C4 C8 98.3(3) . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C7 103.3(3) . . ?
C3 C4 C8 143.2(3) . . ?
C11 C10 H10 113.8 . . ?
C11 C10 C7 113.5(2) . 2_676 ?
C7 C10 C11 110.3(3) . . ?
C7 C10 H10 113.8 . . ?
C7 C10 H10 113.8 2_676 . ?
C7 C10 C7 89.5(2) . 2_676 ?
C4 C7 C10 116.4(2) . 2_676 ?
C4 C7 H7 112.2 . . ?
C10 C7 C4 111.6(3) . . ?
C10 C7 C10 90.5(2) . 2_676 ?
C10 C7 H7 112.2 2_676 . ?
C10 C7 H7 112.2 . . ?
C11 C9 H9 113.9 . . ?
C11 C9 C8 113.7(3) . 2_676 ?
C8 C9 C11 108.6(3) . . ?
C8 C9 H9 113.9 . . ?
C8 C9 H9 113.9 2_676 . ?
C8 C9 C8 90.7(3) . 2_676 ?
C4 C8 H8 113.8 . . ?
C9 C8 C4 115.3(3) 2_676 . ?
C9 C8 C4 108.3(3) . . ?
C9 C8 H8 113.8 2_676 . ?
C9 C8 H8 113.8 . . ?
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
O1 H1A 0.76(4) . ?
O1 H1B 0.75(3) . ?
N1 C13 1.341(3) . ?
N1 C14 1.343(3) . ?
N1 C16 1.475(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C20 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C17 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(3) . ?
C19 C20 1.381(3) . ?
C1 H1 0.9500 . ?
C1 C6 1.371(3) . ?
C1 C2 1.372(4) . ?
C17 C18 1.387(3) . ?
C17 C16 1.513(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.364(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.353(4) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.379(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(4) . ?
C15 H15 0.9500 . ?
C15 C11 1.365(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.393(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(5) . ?
C11 C10 1.561(4) . ?
C11 C9 1.582(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C4 C7 1.567(4) . ?
C4 C8 1.601(5) . ?
C10 H10 1.0000 . ?
C10 C7 1.544(5) . ?
C10 C7 1.591(4) 2_676 ?
C7 H7 1.0000 . ?
C9 H9 1.0000 . ?
C9 C8 1.542(6) . ?
C9 C8 1.588(5) 2_676 ?
C8 H8 1.0000 . ?
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
N1 C13 C12 C11 0.8(3) . . . . ?
N1 C14 C15 C11 0.3(3) . . . . ?
C21 C22 C17 C18 0.0(3) . . . . ?
C21 C22 C17 C16 177.6(2) . . . . ?
C22 C21 C20 C19 0.8(3) . . . . ?
C22 C17 C18 C19 0.5(3) . . . . ?
C22 C17 C16 N1 18.4(4) . . . . ?
C1 C6 C5 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C13 N1 C14 C15 -0.8(3) . . . . ?
C13 N1 C16 C17 80.3(3) . . . . ?
C13 C12 C11 C15 -1.2(3) . . . . ?
C13 C12 C11 C10 170.4(3) . . . . ?
C13 C12 C11 C9 -178.8(2) . . . . ?
C14 N1 C13 C12 0.2(3) . . . . ?
C14 N1 C16 C17 -96.9(3) . . . . ?
C14 C15 C11 C12 0.7(3) . . . . ?
C14 C15 C11 C10 -173.5(2) . . . . ?
C14 C15 C11 C9 176.4(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C18 C17 C16 N1 -163.9(2) . . . . ?
C20 C21 C22 C17 -0.7(3) . . . . ?
C20 C19 C18 C17 -0.4(3) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C6 C5 C4 C7 176.8(3) . . . . ?
C6 C5 C4 C8 175.5(2) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C7 -177.7(2) . . . . ?
C2 C3 C4 C8 -171.7(3) . . . . ?
C15 C11 C10 C7 -152.1(2) . . . . ?
C15 C11 C10 C7 109.2(3) . . . 2_676 ?
C15 C11 C9 C8 95.1(5) . . . 2_676 ?
C15 C11 C9 C8 -4.2(6) . . . . ?
C16 N1 C13 C12 -177.0(2) . . . . ?
C16 N1 C14 C15 176.5(2) . . . . ?
C16 C17 C18 C19 -177.2(2) . . . . ?
C12 C11 C10 C7 -63.0(4) . . . 2_676 ?
C12 C11 C10 C7 35.6(4) . . . . ?
C12 C11 C9 C8 171.9(3) . . . . ?
C12 C11 C9 C8 -88.7(3) . . . 2_676 ?
C5 C4 C7 C10 -83.9(4) . . . 2_676 ?
C5 C4 C7 C10 18.0(5) . . . . ?
C5 C4 C8 C9 159.4(3) . . . . ?
C5 C4 C8 C9 -102.5(3) . . . 2_676 ?
C11 C10 C7 C4 126.3(3) . . . . ?
C11 C10 C7 C10 -114.9(3) . . . 2_676 ?
C11 C9 C8 C4 -128.1(3) . . . . ?
C11 C9 C8 C9 115.4(3) . . . 2_676 ?
C3 C4 C7 C10 92.4(3) . . . 2_676 ?
C3 C4 C7 C10 -165.7(3) . . . . ?
C3 C4 C8 C9 69.6(5) . . . 2_676 ?
C3 C4 C8 C9 -28.5(5) . . . . ?
C7 C10 C7 C4 -118.8(3) 2_676 . . . ?
C7 C10 C7 C10 0.000(1) 2_676 . . 2_676 ?
C8 C9 C8 C4 116.5(3) 2_676 . . . ?
C8 C9 C8 C9 -0.001(1) 2_676 . . 2_676 ?
