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#$Date: 2019-11-11 23:11:39 +0200 (Mon, 11 Nov 2019) $
#$Revision: 227419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/27/1552787.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_1552787
loop_
_publ_author_name
'Chancellor, Christopher J.'
'Bowles, Faye L.'
'Franco, Jimmy U.'
'Pham, David M.'
'Rivera, Melissa'
'Sarina, Evan A.'
'Ghiassi, Kamran B.'
'Balch, Alan L.'
'Olmstead, Marilyn M.'
_publ_section_title
;
 Single-Crystal X-ray Diffraction Studies of Solvated Crystals of
 C₆₀ Reveal the Intermolecular Interactions between the
 Component Molecules.
;
_journal_issue                   50
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9626
_journal_page_last               9636
_journal_paper_doi               10.1021/acs.jpca.8b08740
_journal_volume                  122
_journal_year                    2018
_chemical_formula_moiety         'C60, 4(C2 Cl4)'
_chemical_formula_sum            'C68 Cl16'
_chemical_formula_weight         1383.88
_chemical_name_common            C60.4tetrachloroethene
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.27(3)
_cell_angle_beta                 111.08(3)
_cell_angle_gamma                100.52(3)
_cell_formula_units_Z            1
_cell_length_a                   10.093(2)
_cell_length_b                   10.189(2)
_cell_length_c                   13.214(3)
_cell_measurement_reflns_used    5296
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      3.2
_cell_volume                     1187.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'Apex2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2006)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9548
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.985
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0474
_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)+(0.0713P)²+1.6577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4517
_reflns_number_total             5081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jp8b08740_si_001.cif
_cod_data_source_block           mn1831
_cod_original_cell_volume        1187.9(5)
_cod_database_code               1552787
_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_min   0.799
_shelx_estimated_absorpt_t_max   0.935
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
C1 C 0.1941(3) 0.2391(3) 0.2721(3) 0.0271(6) Uani 1 1 d
C2 C 0.1451(3) 0.2538(3) 0.3581(3) 0.0262(6) Uani 1 1 d
C3 C 0.2128(3) 0.2075(3) 0.4556(3) 0.0227(6) Uani 1 1 d
C4 C 0.3273(3) 0.1470(3) 0.4635(3) 0.0238(6) Uani 1 1 d
C5 C 0.3787(3) 0.1313(3) 0.3733(3) 0.0237(6) Uani 1 1 d
C6 C 0.3126(3) 0.1765(3) 0.2798(2) 0.0254(6) Uani 1 1 d
C7 C 0.2114(3) 0.3535(3) 0.2222(2) 0.0271(6) Uani 1 1 d
C8 C 0.1783(3) 0.4746(4) 0.2605(3) 0.0286(6) Uani 1 1 d
C9 C 0.1269(3) 0.4912(4) 0.3511(3) 0.0280(6) Uani 1 1 d
C10 C 0.1097(3) 0.3833(3) 0.3986(3) 0.0273(6) Uani 1 1 d
C11 C 0.1561(3) 0.4151(3) 0.5203(3) 0.0236(6) Uani 1 1 d
C12 C 0.2195(3) 0.3063(3) 0.5555(3) 0.0232(6) Uani 1 1 d
C13 C 0.3415(3) 0.3418(3) 0.6598(3) 0.0230(6) Uani 1 1 d
C14 C 0.4612(3) 0.2787(3) 0.6673(3) 0.0242(6) Uani 1 1 d
C15 C 0.4544(3) 0.1841(3) 0.5718(3) 0.0240(6) Uani 1 1 d
C16 C 0.5857(4) 0.1905(3) 0.5484(3) 0.0274(6) Uani 1 1 d
C17 C 0.5374(3) 0.1583(3) 0.4246(3) 0.0259(6) Uani 1 1 d
C18 C 0.6253(4) 0.2300(3) 0.3816(3) 0.0274(6) Uani 1 1 d
C19 C 0.5567(4) 0.2758(3) 0.2844(3) 0.0269(6) Uani 1 1 d
C20 C 0.4054(4) 0.2514(3) 0.2348(2) 0.0259(6) Uani 1 1 d
C21 C 0.3413(3) 0.3584(3) 0.1990(2) 0.0268(6) Uani 1 1 d
C22 C 0.4335(3) 0.4869(3) 0.2146(2) 0.0252(6) Uani 1 1 d
C23 C 0.4004(3) 0.6154(3) 0.2555(2) 0.0249(6) Uani 1 1 d
C24 C 0.2758(3) 0.6105(3) 0.2780(3) 0.0268(6) Uani 1 1 d
C25 C 0.2831(3) 0.7094(3) 0.3783(3) 0.0280(6) Uani 1 1 d
C26 C 0.1905(3) 0.6341(3) 0.4231(3) 0.0286(7) Uani 1 1 d
C27 C 0.2364(3) 0.6662(3) 0.5411(3) 0.0270(6) Uani 1 1 d
C28 C 0.2181(3) 0.5524(3) 0.5909(3) 0.0244(6) Uani 1 1 d
C29 C 0.3455(3) 0.5889(3) 0.6987(3) 0.0259(6) Uani 1 1 d
C30 C 0.4060(3) 0.4857(3) 0.7322(2) 0.0253(6) Uani 1 1 d
Cl1 Cl 0.43304(10) 0.91549(8) 0.14124(7) 0.0351(2) Uani 1 1 d
Cl2 Cl 0.11012(9) 0.71460(10) 0.03828(7) 0.0350(2) Uani 1 1 d
Cl3 Cl 0.19944(8) 0.49694(8) -0.07918(7) 0.03118(19) Uani 1 1 d
Cl4 Cl 0.52471(8) 0.69741(8) 0.02750(7) 0.03003(19) Uani 1 1 d
C31 C 0.3854(3) 0.7488(3) 0.0539(2) 0.0226(6) Uani 1 1 d
C32 C 0.2481(3) 0.6644(3) 0.0094(2) 0.0235(6) Uani 1 1 d
Cl9 Cl -0.15142(7) 0.01955(7) 0.37994(6) 0.02229(16) Uani 1 1 d
Cl10 Cl -0.02288(9) -0.17397(7) 0.27935(7) 0.03041(19) Uani 1 1 d
Cl11 Cl -0.23010(8) 0.13111(8) 0.16739(6) 0.02786(18) Uani 1 1 d
Cl12 Cl -0.11227(9) -0.06858(9) 0.06159(7) 0.03299(19) Uani 1 1 d
C33 C -0.1139(3) -0.0477(3) 0.2666(2) 0.0205(5) Uani 1 1 d
C34 C -0.1496(3) -0.0022(3) 0.1753(2) 0.0220(5) Uani 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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 119.5(3) . .
C2 C1 C7 119.8(3) . .
C6 C1 C7 108.6(3) . .
C1 C2 C3 120.6(3) . .
C1 C2 C10 120.0(3) . .
C3 C2 C10 107.6(3) . .
C4 C3 C2 120.1(3) . .
C4 C3 C12 120.1(3) . .
C2 C3 C12 108.1(3) . .
C3 C4 C5 119.4(3) . .
C3 C4 C15 119.7(3) . .
C5 C4 C15 108.6(2) . .
C6 C5 C17 119.7(3) . .
C6 C5 C4 119.9(3) . .
C17 C5 C4 108.2(3) . .
C5 C6 C1 120.5(3) . .
C5 C6 C20 119.6(3) . .
C1 C6 C20 107.7(3) . .
C8 C7 C21 121.0(3) . .
C8 C7 C1 120.1(3) . .
C21 C7 C1 107.1(3) . .
C7 C8 C9 120.6(3) . .
C7 C8 C24 119.7(3) . .
C9 C8 C24 107.5(3) . .
C10 C9 C26 119.9(3) . .
C10 C9 C8 119.8(3) . .
C26 C9 C8 108.6(3) . .
C9 C10 C11 119.9(3) . .
C9 C10 C2 119.8(3) . .
C11 C10 C2 108.0(3) . .
C28 C11 C10 120.8(3) . .
C28 C11 C12 119.4(3) . .
C10 C11 C12 107.8(3) . .
C13 C12 C3 120.3(3) . .
C13 C12 C11 119.5(3) . .
C3 C12 C11 108.4(3) . .
C12 C13 C30 120.6(3) . .
C12 C13 C14 119.4(3) . .
C30 C13 C14 107.9(3) . .
C15 C14 C13 120.3(3) . .
C15 C14 C23 120.0(3) . 2_666
C13 C14 C23 107.8(3) . 2_666
C14 C15 C4 120.3(3) . .
C14 C15 C16 120.2(3) . .
C4 C15 C16 107.6(3) . .
C25 C16 C15 119.8(3) 2_666 .
C25 C16 C17 120.4(3) 2_666 .
C15 C16 C17 107.7(3) . .
C18 C17 C5 120.4(3) . .
C18 C17 C16 119.6(3) . .
C5 C17 C16 107.9(3) . .
C17 C18 C19 119.8(3) . .
C17 C18 C27 119.8(3) . 2_666
C19 C18 C27 109.1(3) . 2_666
C20 C19 C18 120.5(3) . .
C20 C19 C29 120.0(3) . 2_666
C18 C19 C29 107.4(3) . 2_666
C19 C20 C21 120.7(3) . .
C19 C20 C6 119.9(3) . .
C21 C20 C6 107.8(3) . .
C22 C21 C7 119.6(3) . .
C22 C21 C20 119.5(3) . .
C7 C21 C20 108.9(3) . .
C21 C22 C23 120.0(3) . .
C21 C22 C30 120.3(3) . 2_666
C23 C22 C30 107.1(3) . 2_666
C24 C23 C22 120.3(3) . .
C24 C23 C14 119.4(3) . 2_666
C22 C23 C14 108.6(3) . 2_666
C23 C24 C25 120.6(3) . .
C23 C24 C8 119.4(3) . .
C25 C24 C8 108.1(3) . .
C16 C25 C24 120.0(3) 2_666 .
C16 C25 C26 120.2(3) 2_666 .
C24 C25 C26 107.6(3) . .
C27 C26 C9 120.7(3) . .
C27 C26 C25 119.1(3) . .
C9 C26 C25 108.3(3) . .
C26 C27 C18 120.9(3) . 2_666
C26 C27 C28 119.3(3) . .
C18 C27 C28 107.6(3) 2_666 .
C11 C28 C29 120.9(3) . .
C11 C28 C27 119.4(3) . .
C29 C28 C27 107.6(3) . .
C30 C29 C28 119.8(3) . .
C30 C29 C19 119.6(3) . 2_666
C28 C29 C19 108.2(3) . 2_666
C29 C30 C13 119.9(3) . .
C29 C30 C22 119.9(3) . 2_666
C13 C30 C22 108.6(3) . 2_666
C32 C31 Cl1 121.9(2) . .
C32 C31 Cl4 122.1(2) . .
Cl1 C31 Cl4 115.91(17) . .
C31 C32 Cl2 122.1(2) . .
C31 C32 Cl3 122.1(2) . .
Cl2 C32 Cl3 115.83(17) . .
C34 C33 Cl9 122.2(2) . .
C34 C33 Cl10 122.1(2) . .
Cl9 C33 Cl10 115.61(16) . .
C33 C34 Cl11 121.7(2) . .
C33 C34 Cl12 122.6(2) . .
Cl11 C34 Cl12 115.69(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.384(4) .
C1 C6 1.438(4) .
C1 C7 1.469(4) .
C2 C3 1.447(4) .
C2 C10 1.471(5) .
C3 C4 1.388(4) .
C3 C12 1.451(4) .
C4 C5 1.451(4) .
C4 C15 1.453(4) .
C5 C6 1.395(4) .
C5 C17 1.443(4) .
C6 C20 1.464(4) .
C7 C8 1.378(5) .
C7 C21 1.445(4) .
C8 C9 1.456(4) .
C8 C24 1.464(4) .
C9 C10 1.392(4) .
C9 C26 1.438(5) .
C10 C11 1.447(4) .
C11 C28 1.388(4) .
C11 C12 1.455(4) .
C12 C13 1.397(4) .
C13 C30 1.448(4) .
C13 C14 1.452(4) .
C14 C15 1.387(4) .
C14 C23 1.453(4) 2_666
C15 C16 1.459(4) .
C16 C25 1.377(5) 2_666
C16 C17 1.471(5) .
C17 C18 1.394(4) .
C18 C19 1.442(4) .
C18 C27 1.444(5) 2_666
C19 C20 1.378(5) .
C19 C29 1.463(4) 2_666
C20 C21 1.445(4) .
C21 C22 1.387(4) .
C22 C23 1.452(4) .
C22 C30 1.458(4) 2_666
C23 C24 1.388(4) .
C24 C25 1.453(5) .
C25 C26 1.464(4) .
C26 C27 1.401(5) .
C27 C28 1.463(4) .
C28 C29 1.451(5) .
C29 C30 1.382(4) .
Cl1 C31 1.707(3) .
Cl2 C32 1.705(3) .
Cl3 C32 1.719(3) .
Cl4 C31 1.709(3) .
C31 C32 1.330(4) .
Cl9 C33 1.709(3) .
Cl10 C33 1.715(3) .
Cl11 C34 1.708(3) .
Cl12 C34 1.711(3) .
C33 C34 1.336(4) .
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
C6 C1 C2 C3 0.3(4) . .
C7 C1 C2 C3 -137.9(3) . .
C6 C1 C2 C10 138.7(3) . .
C7 C1 C2 C10 0.4(4) . .
C1 C2 C3 C4 -0.3(4) . .
C10 C2 C3 C4 -143.1(3) . .
C1 C2 C3 C12 142.8(3) . .
C10 C2 C3 C12 0.0(3) . .
C2 C3 C4 C5 0.2(4) . .
C12 C3 C4 C5 -138.6(3) . .
C2 C3 C4 C15 138.2(3) . .
C12 C3 C4 C15 -0.6(4) . .
C3 C4 C5 C6 -0.2(4) . .
C15 C4 C5 C6 -142.3(3) . .
C3 C4 C5 C17 142.2(3) . .
C15 C4 C5 C17 0.0(3) . .
C17 C5 C6 C1 -137.9(3) . .
C4 C5 C6 C1 0.2(4) . .
C17 C5 C6 C20 -0.2(4) . .
C4 C5 C6 C20 137.9(3) . .
C2 C1 C6 C5 -0.3(4) . .
C7 C1 C6 C5 142.1(3) . .
C2 C1 C6 C20 -142.4(3) . .
C7 C1 C6 C20 0.0(3) . .
C2 C1 C7 C8 -0.4(4) . .
C6 C1 C7 C8 -142.6(3) . .
C2 C1 C7 C21 142.8(3) . .
C6 C1 C7 C21 0.5(3) . .
C21 C7 C8 C9 -137.6(3) . .
C1 C7 C8 C9 0.5(4) . .
C21 C7 C8 C24 0.0(4) . .
C1 C7 C8 C24 138.0(3) . .
C7 C8 C9 C10 -0.7(4) . .
C24 C8 C9 C10 -142.8(3) . .
C7 C8 C9 C26 142.3(3) . .
C24 C8 C9 C26 0.2(3) . .
C26 C9 C10 C11 -0.2(4) . .
C8 C9 C10 C11 138.6(3) . .
C26 C9 C10 C2 -138.1(3) . .
C8 C9 C10 C2 0.8(4) . .
C1 C2 C10 C9 -0.7(4) . .
C3 C2 C10 C9 142.4(3) . .
C1 C2 C10 C11 -143.0(3) . .
C3 C2 C10 C11 0.1(3) . .
C9 C10 C11 C28 -0.1(4) . .
C2 C10 C11 C28 142.2(3) . .
C9 C10 C11 C12 -142.4(3) . .
C2 C10 C11 C12 -0.2(3) . .
C4 C3 C12 C13 0.4(4) . .
C2 C3 C12 C13 -142.7(2) . .
C4 C3 C12 C11 143.0(2) . .
C2 C3 C12 C11 -0.1(3) . .
C28 C11 C12 C13 0.2(4) . .
C10 C11 C12 C13 143.1(2) . .
C28 C11 C12 C3 -142.8(2) . .
C10 C11 C12 C3 0.2(3) . .
C3 C12 C13 C30 137.8(3) . .
C11 C12 C13 C30 -0.8(4) . .
C3 C12 C13 C14 -0.1(4) . .
C11 C12 C13 C14 -138.7(3) . .
C12 C13 C14 C15 -0.1(4) . .
C30 C13 C14 C15 -142.7(2) . .
C12 C13 C14 C23 142.6(2) . 2_666
C30 C13 C14 C23 -0.1(3) . 2_666
C13 C14 C15 C4 -0.1(4) . .
C23 C14 C15 C4 -138.3(3) 2_666 .
C13 C14 C15 C16 138.1(3) . .
C23 C14 C15 C16 -0.2(4) 2_666 .
C3 C4 C15 C14 0.4(4) . .
C5 C4 C15 C14 142.4(2) . .
C3 C4 C15 C16 -142.4(2) . .
C5 C4 C15 C16 -0.3(3) . .
C14 C15 C16 C25 0.3(4) . 2_666
C4 C15 C16 C25 143.1(3) . 2_666
C14 C15 C16 C17 -142.3(3) . .
C4 C15 C16 C17 0.5(3) . .
C6 C5 C17 C18 0.4(4) . .
C4 C5 C17 C18 -142.0(3) . .
C6 C5 C17 C16 142.7(3) . .
C4 C5 C17 C16 0.3(3) . .
C25 C16 C17 C18 -0.1(4) 2_666 .
C15 C16 C17 C18 142.2(3) . .
C25 C16 C17 C5 -142.8(3) 2_666 .
C15 C16 C17 C5 -0.6(3) . .
C5 C17 C18 C19 -0.9(4) . .
C16 C17 C18 C19 -138.9(3) . .
C5 C17 C18 C27 138.9(3) . 2_666
C16 C17 C18 C27 0.8(4) . 2_666
C17 C18 C19 C20 1.2(4) . .
C27 C18 C19 C20 -142.4(3) 2_666 .
C17 C18 C19 C29 143.7(3) . 2_666
C27 C18 C19 C29 0.0(3) 2_666 2_666
C18 C19 C20 C21 137.9(3) . .
C29 C19 C20 C21 0.0(4) 2_666 .
C18 C19 C20 C6 -1.0(4) . .
C29 C19 C20 C6 -138.8(3) 2_666 .
C5 C6 C20 C19 0.5(4) . .
C1 C6 C20 C19 143.0(3) . .
C5 C6 C20 C21 -143.1(3) . .
C1 C6 C20 C21 -0.5(3) . .
C8 C7 C21 C22 -0.5(4) . .
C1 C7 C21 C22 -143.2(3) . .
C8 C7 C21 C20 141.9(3) . .
C1 C7 C21 C20 -0.9(3) . .
C19 C20 C21 C22 0.1(4) . .
C6 C20 C21 C22 143.3(3) . .
C19 C20 C21 C7 -142.3(3) . .
C6 C20 C21 C7 0.9(3) . .
C7 C21 C22 C23 0.8(4) . .
C20 C21 C22 C23 -137.6(3) . .
C7 C21 C22 C30 137.8(3) . 2_666
C20 C21 C22 C30 -0.6(4) . 2_666
C21 C22 C23 C24 -0.6(4) . .
C30 C22 C23 C24 -142.6(3) 2_666 .
C21 C22 C23 C14 142.2(3) . 2_666
C30 C22 C23 C14 0.3(3) 2_666 2_666
C22 C23 C24 C25 138.4(3) . .
C14 C23 C24 C25 -0.5(4) 2_666 .
C22 C23 C24 C8 0.2(4) . .
C14 C23 C24 C8 -138.8(3) 2_666 .
C7 C8 C24 C23 0.1(4) . .
C9 C8 C24 C23 142.7(3) . .
C7 C8 C24 C25 -142.8(3) . .
C9 C8 C24 C25 -0.3(3) . .
C23 C24 C25 C16 0.3(4) . 2_666
C8 C24 C25 C16 142.8(3) . 2_666
C23 C24 C25 C26 -142.1(3) . .
C8 C24 C25 C26 0.3(3) . .
C10 C9 C26 C27 0.5(4) . .
C8 C9 C26 C27 -142.4(3) . .
C10 C9 C26 C25 142.9(3) . .
C8 C9 C26 C25 0.0(3) . .
C16 C25 C26 C27 0.6(4) 2_666 .
C24 C25 C26 C27 142.9(3) . .
C16 C25 C26 C9 -142.5(3) 2_666 .
C24 C25 C26 C9 -0.2(3) . .
C9 C26 C27 C18 137.2(3) . 2_666
C25 C26 C27 C18 -1.3(4) . 2_666
C9 C26 C27 C28 -0.5(4) . .
C25 C26 C27 C28 -138.9(3) . .
C10 C11 C28 C29 -137.8(3) . .
C12 C11 C28 C29 0.3(4) . .
C10 C11 C28 C27 0.1(4) . .
C12 C11 C28 C27 138.2(3) . .
C26 C27 C28 C11 0.2(4) . .
C18 C27 C28 C11 -142.5(3) 2_666 .
C26 C27 C28 C29 143.1(3) . .
C18 C27 C28 C29 0.4(3) 2_666 .
C11 C28 C29 C30 -0.1(4) . .
C27 C28 C29 C30 -142.4(3) . .
C11 C28 C29 C19 141.8(3) . 2_666
C27 C28 C29 C19 -0.4(3) . 2_666
C28 C29 C30 C13 -0.4(4) . .
C19 C29 C30 C13 -138.1(3) 2_666 .
C28 C29 C30 C22 138.6(3) . 2_666
C19 C29 C30 C22 0.9(4) 2_666 2_666
C12 C13 C30 C29 0.9(4) . .
C14 C13 C30 C29 143.0(3) . .
C12 C13 C30 C22 -142.3(3) . 2_666
C14 C13 C30 C22 -0.1(3) . 2_666
Cl1 C31 C32 Cl2 -1.4(4) . .
Cl4 C31 C32 Cl2 178.60(15) . .
Cl1 C31 C32 Cl3 179.59(15) . .
Cl4 C31 C32 Cl3 -0.4(4) . .
Cl9 C33 C34 Cl11 2.3(4) . .
Cl10 C33 C34 Cl11 -175.91(15) . .
Cl9 C33 C34 Cl12 179.87(15) . .
Cl10 C33 C34 Cl12 1.7(4) . .
