#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:57:04 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224918 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/83/7058301.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_7058301
loop_
_publ_author_name
'Hua, Guoxiong'
'Du, Junyi'
'Carpenter-Warren, Cameron L.'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 New insight into the chemistry of selenoureas: synthesis and single
 crystal structural study of diverse derivatives
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7035
_journal_paper_doi               10.1039/C9NJ01059A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C24 H19 F5 N2 O3 S Se, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C24.5 H20 Cl F5 N2 O3 S Se'
_chemical_formula_weight         631.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-02-01
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2019-02-27 deposited with the CCDC.    2019-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.147(14)
_cell_angle_beta                 95.793(13)
_cell_angle_gamma                98.240(13)
_cell_formula_units_Z            2
_cell_length_a                   9.4893(8)
_cell_length_b                   10.2641(9)
_cell_length_c                   13.4203(11)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    125
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.19
_cell_volume                     1241.7(2)
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.1954
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9104
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.924
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             634.00
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0521P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2246
_reflns_number_total             4483
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9nj01059a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7058295--7058306.cif.'
_cod_database_code               7058301
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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
Se1 Se 0.70573(9) 0.43334(10) 0.61962(7) 0.0331(3) Uani 1 1 d . . .
Cl28 Cl 0.6380(3) 0.5394(3) 0.0651(2) 0.0733(9) Uani 1 1 d D . .
S1 S 0.2548(2) 0.0368(2) 0.01544(15) 0.0265(5) Uani 1 1 d . . .
F1 F 0.1456(5) -0.0401(5) -0.0861(3) 0.0358(12) Uani 1 1 d . . .
F2 F 0.3414(4) -0.0853(4) -0.0109(3) 0.0334(11) Uani 1 1 d . . .
F3 F 0.1557(4) -0.0456(5) 0.0765(3) 0.0351(12) Uani 1 1 d . . .
F4 F 0.1571(4) 0.1514(5) 0.0320(4) 0.0356(12) Uani 1 1 d . . .
F5 F 0.3438(5) 0.1138(5) -0.0534(3) 0.0366(12) Uani 1 1 d . . .
O7 O 0.5040(6) 0.2931(6) 0.6821(4) 0.0400(16) Uani 1 1 d . . .
O11 O -0.0439(6) -0.1774(5) 0.5927(4) 0.0314(14) Uani 1 1 d . . .
O24 O 1.0795(7) 0.5221(6) 0.1115(4) 0.0419(16) Uani 1 1 d . . .
N3 N 0.6360(6) 0.3269(6) 0.4136(5) 0.0226(15) Uani 1 1 d . . .
N6 N 0.4756(6) 0.2214(6) 0.5035(5) 0.0230(15) Uani 1 1 d . . .
C2 C 0.5885(8) 0.3125(9) 0.5046(6) 0.028(2) Uani 1 1 d . . .
C4 C 0.7593(8) 0.4280(8) 0.4251(6) 0.0245(19) Uani 1 1 d . . .
C5 C 0.8121(9) 0.4913(9) 0.5241(6) 0.035(2) Uani 1 1 d . . .
H5 H 0.896181 0.559450 0.543929 0.042 Uiso 1 1 calc R U .
C7 C 0.4380(8) 0.2169(8) 0.5995(6) 0.027(2) Uani 1 1 d . . .
C8 C 0.3142(8) 0.1097(8) 0.5980(6) 0.0256(19) Uani 1 1 d . . .
C9 C 0.2442(8) 0.1223(8) 0.6863(6) 0.0259(19) Uani 1 1 d . . .
H9 H 0.279009 0.196163 0.745990 0.031 Uiso 1 1 calc R U .
C10 C 0.1248(8) 0.0276(8) 0.6870(6) 0.0269(19) Uani 1 1 d . . .
H10 H 0.076699 0.036929 0.746437 0.032 Uiso 1 1 calc R U .
C11 C 0.0766(8) -0.0800(8) 0.6007(6) 0.027(2) Uani 1 1 d . . .
C12 C 0.1481(8) -0.0961(8) 0.5143(6) 0.0272(19) Uani 1 1 d . . .
H12 H 0.116943 -0.173181 0.456485 0.033 Uiso 1 1 calc R U .
C13 C 0.2646(8) 0.0003(8) 0.5128(6) 0.0248(19) Uani 1 1 d . . .
H13 H 0.311014 -0.008729 0.452624 0.030 Uiso 1 1 calc R U .
C14 C -0.1326(8) -0.1540(8) 0.6732(6) 0.031(2) Uani 1 1 d . . .
H14A H -0.157731 -0.062879 0.682745 0.038 Uiso 1 1 calc R U .
H14B H -0.080185 -0.160483 0.738072 0.038 Uiso 1 1 calc R U .
H14C H -0.220596 -0.222769 0.653809 0.038 Uiso 1 1 calc R U .
C15 C 0.5516(7) 0.2565(8) 0.3144(6) 0.0204(18) Uani 1 1 d . . .
C16 C 0.5174(7) 0.1159(8) 0.2871(6) 0.0221(18) Uani 1 1 d . . .
H16 H 0.554438 0.065682 0.331345 0.026 Uiso 1 1 calc R U .
C17 C 0.4292(8) 0.0484(8) 0.1953(6) 0.0222(18) Uani 1 1 d . . .
H17 H 0.404872 -0.048344 0.176079 0.027 Uiso 1 1 calc R U .
C18 C 0.3767(8) 0.1231(8) 0.1316(6) 0.0242(19) Uani 1 1 d . . .
C19 C 0.4139(8) 0.2653(8) 0.1575(6) 0.0241(19) Uani 1 1 d . . .
H19 H 0.377911 0.315728 0.113002 0.029 Uiso 1 1 calc R U .
C20 C 0.5029(8) 0.3307(8) 0.2480(6) 0.0231(18) Uani 1 1 d . . .
H20 H 0.531605 0.426944 0.265585 0.028 Uiso 1 1 calc R U .
C21 C 0.8285(8) 0.4500(8) 0.3353(6) 0.0242(19) Uani 1 1 d . . .
C22 C 0.8619(8) 0.3444(8) 0.2595(6) 0.0256(19) Uani 1 1 d . . .
H22 H 0.826667 0.252626 0.258601 0.031 Uiso 1 1 calc R U .
C23 C 0.9453(8) 0.3699(8) 0.1852(6) 0.0275(19) Uani 1 1 d . . .
H23 H 0.968775 0.296488 0.134983 0.033 Uiso 1 1 calc R U .
C24 C 0.9952(8) 0.5061(9) 0.1849(6) 0.0259(19) Uani 1 1 d . . .
C25 C 0.9572(8) 0.6111(9) 0.2561(7) 0.030(2) Uani 1 1 d . . .
H25 H 0.986221 0.702567 0.253454 0.036 Uiso 1 1 calc R U .
C26 C 0.8768(8) 0.5847(8) 0.3320(6) 0.029(2) Uani 1 1 d . . .
H26 H 0.854122 0.658537 0.382357 0.035 Uiso 1 1 calc R U .
C27 C 1.1211(11) 0.6581(10) 0.1023(7) 0.061(3) Uani 1 1 d . . .
H27A H 1.193798 0.709660 0.161077 0.073 Uiso 1 1 calc R U .
H27B H 1.036703 0.703153 0.102073 0.073 Uiso 1 1 calc R U .
H27C H 1.161078 0.654524 0.037323 0.073 Uiso 1 1 calc R U .
C28 C 0.4621(14) 0.5808(18) 0.0561(13) 0.055(6) Uani 0.5 1 d D . P
H28A H 0.465844 0.676404 0.052543 0.066 Uiso 0.5 1 calc R U P
H28B H 0.415825 0.568735 0.116911 0.066 Uiso 0.5 1 calc R U P
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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
C5 Se1 C2 86.0(3) . .
C28 Cl28 C28 74.8(9) . 2_665
F1 S1 F2 87.3(3) . .
F1 S1 F5 88.3(2) . .
F2 S1 F5 90.4(3) . .
F1 S1 F4 87.1(3) . .
F2 S1 F4 174.4(3) . .
F5 S1 F4 89.6(3) . .
F1 S1 F3 87.1(2) . .
F2 S1 F3 89.9(3) . .
F5 S1 F3 175.3(3) . .
F4 S1 F3 89.7(3) . .
F1 S1 C18 179.1(3) . .
F2 S1 C18 92.8(3) . .
F5 S1 C18 92.6(3) . .
F4 S1 C18 92.8(3) . .
F3 S1 C18 92.0(3) . .
C11 O11 C14 117.4(6) . .
C24 O24 C27 117.2(7) . .
C2 N3 C4 115.5(6) . .
C2 N3 C15 120.7(6) . .
C4 N3 C15 123.1(6) . .
C2 N6 C7 115.7(6) . .
N6 C2 N3 121.0(7) . .
N6 C2 Se1 127.9(6) . .
N3 C2 Se1 111.1(5) . .
C5 C4 N3 113.5(7) . .
C5 C4 C21 124.2(7) . .
N3 C4 C21 122.0(7) . .
C4 C5 Se1 113.8(6) . .
C4 C5 H5 123.1 . .
Se1 C5 H5 123.1 . .
O7 C7 N6 123.3(7) . .
O7 C7 C8 121.3(7) . .
N6 C7 C8 115.4(6) . .
C13 C8 C9 119.2(7) . .
C13 C8 C7 122.5(7) . .
C9 C8 C7 118.3(7) . .
C10 C9 C8 120.4(7) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C11 C10 C9 119.3(7) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 O11 123.7(7) . .
C10 C11 C12 120.7(7) . .
O11 C11 C12 115.6(7) . .
C13 C12 C11 119.7(7) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C8 120.6(7) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
O11 C14 H14A 109.5 . .
O11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 120.4(7) . .
C16 C15 N3 119.6(6) . .
C20 C15 N3 119.9(7) . .
C15 C16 C17 119.9(7) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 119.2(7) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C17 C18 C19 121.1(7) . .
C17 C18 S1 119.5(6) . .
C19 C18 S1 119.3(6) . .
C20 C19 C18 119.0(7) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 C15 120.2(7) . .
C19 C20 H20 119.9 . .
C15 C20 H20 119.9 . .
C22 C21 C26 118.0(7) . .
C22 C21 C4 123.2(7) . .
C26 C21 C4 118.4(7) . .
C23 C22 C21 121.5(7) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C24 119.4(8) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
O24 C24 C25 124.7(7) . .
O24 C24 C23 115.6(8) . .
C25 C24 C23 119.7(7) . .
C24 C25 C26 120.5(7) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C21 120.8(8) . .
C25 C26 H26 119.6 . .
C21 C26 H26 119.6 . .
O24 C27 H27A 109.5 . .
O24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Cl28 C28 Cl28 105.2(9) . 2_665
Cl28 C28 H28A 110.7 . .
Cl28 C28 H28A 110.7 2_665 .
Cl28 C28 H28B 110.7 . .
Cl28 C28 H28B 110.7 2_665 .
H28A C28 H28B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C5 1.865(8) .
Se1 C2 1.866(8) .
Cl28 C28 1.780(14) .
Cl28 C28 1.855(14) 2_665
S1 F1 1.584(4) .
S1 F2 1.584(5) .
S1 F5 1.586(4) .
S1 F4 1.587(5) .
S1 F3 1.593(4) .
S1 C18 1.795(8) .
O7 C7 1.237(9) .
O11 C11 1.383(8) .
O11 C14 1.430(9) .
O24 C24 1.355(9) .
O24 C27 1.434(10) .
N3 C2 1.377(9) .
N3 C4 1.416(9) .
N3 C15 1.443(9) .
N6 C2 1.314(9) .
N6 C7 1.380(9) .
C4 C5 1.337(11) .
C4 C21 1.478(10) .
C5 H5 0.9500 .
C7 C8 1.484(10) .
C8 C13 1.379(11) .
C8 C9 1.404(10) .
C9 C10 1.385(10) .
C9 H9 0.9500 .
C10 C11 1.376(11) .
C10 H10 0.9500 .
C11 C12 1.390(11) .
C12 C13 1.379(10) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.380(10) .
C15 C20 1.391(10) .
C16 C17 1.381(10) .
C16 H16 0.9500 .
C17 C18 1.382(10) .
C17 H17 0.9500 .
C18 C19 1.398(10) .
C19 C20 1.368(10) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.392(11) .
C21 C26 1.406(10) .
C22 C23 1.384(10) .
C22 H22 0.9500 .
C23 C24 1.411(11) .
C23 H23 0.9500 .
C24 C25 1.372(11) .
C25 C26 1.388(11) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
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_4
C7 N6 C2 N3 -179.7(7) . .
C7 N6 C2 Se1 1.3(10) . .
C4 N3 C2 N6 -179.6(7) . .
C15 N3 C2 N6 8.9(11) . .
C4 N3 C2 Se1 -0.5(8) . .
C15 N3 C2 Se1 -172.0(5) . .
C5 Se1 C2 N6 178.6(8) . .
C5 Se1 C2 N3 -0.4(6) . .
C2 N3 C4 C5 1.6(10) . .
C15 N3 C4 C5 172.9(7) . .
C2 N3 C4 C21 176.2(7) . .
C15 N3 C4 C21 -12.6(10) . .
N3 C4 C5 Se1 -1.9(9) . .
C21 C4 C5 Se1 -176.3(6) . .
C2 Se1 C5 C4 1.4(7) . .
C2 N6 C7 O7 0.5(11) . .
C2 N6 C7 C8 -177.4(7) . .
O7 C7 C8 C13 -161.2(8) . .
N6 C7 C8 C13 16.8(11) . .
O7 C7 C8 C9 19.9(11) . .
N6 C7 C8 C9 -162.2(7) . .
C13 C8 C9 C10 -1.5(11) . .
C7 C8 C9 C10 177.5(7) . .
C8 C9 C10 C11 0.9(11) . .
C9 C10 C11 O11 -178.0(7) . .
C9 C10 C11 C12 1.4(11) . .
C14 O11 C11 C10 8.4(10) . .
C14 O11 C11 C12 -171.1(6) . .
C10 C11 C12 C13 -3.2(11) . .
O11 C11 C12 C13 176.3(6) . .
C11 C12 C13 C8 2.6(11) . .
C9 C8 C13 C12 -0.3(11) . .
C7 C8 C13 C12 -179.2(7) . .
C2 N3 C15 C16 -58.9(10) . .
C4 N3 C15 C16 130.2(7) . .
C2 N3 C15 C20 119.8(7) . .
C4 N3 C15 C20 -51.0(9) . .
C20 C15 C16 C17 -2.8(10) . .
N3 C15 C16 C17 175.9(6) . .
C15 C16 C17 C18 0.2(10) . .
C16 C17 C18 C19 1.4(11) . .
C16 C17 C18 S1 -176.9(6) . .
F2 S1 C18 C17 -40.6(6) . .
F5 S1 C18 C17 -131.1(6) . .
F4 S1 C18 C17 139.2(6) . .
F3 S1 C18 C17 49.4(6) . .
F2 S1 C18 C19 141.0(6) . .
F5 S1 C18 C19 50.5(6) . .
F4 S1 C18 C19 -39.2(6) . .
F3 S1 C18 C19 -129.0(6) . .
C17 C18 C19 C20 -0.6(11) . .
S1 C18 C19 C20 177.8(6) . .
C18 C19 C20 C15 -2.0(11) . .
C16 C15 C20 C19 3.7(10) . .
N3 C15 C20 C19 -175.0(7) . .
C5 C4 C21 C22 125.8(9) . .
N3 C4 C21 C22 -48.1(10) . .
C5 C4 C21 C26 -47.2(11) . .
N3 C4 C21 C26 138.9(7) . .
C26 C21 C22 C23 2.7(11) . .
C4 C21 C22 C23 -170.3(7) . .
C21 C22 C23 C24 -1.4(11) . .
C27 O24 C24 C25 -5.8(11) . .
C27 O24 C24 C23 174.3(7) . .
C22 C23 C24 O24 178.2(7) . .
C22 C23 C24 C25 -1.8(11) . .
O24 C24 C25 C26 -176.4(7) . .
C23 C24 C25 C26 3.5(11) . .
C24 C25 C26 C21 -2.2(11) . .
C22 C21 C26 C25 -0.9(11) . .
C4 C21 C26 C25 172.4(7) . .
C28 Cl28 C28 Cl28 0.000(1) 2_665 2_665
