#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:21:30 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/52/7225242.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_7225242
loop_
_publ_author_name
'Wojciechowski, Jonathan P.'
'Martin, Adam D.'
'Bhadbhade, Mohan'
'Webb, James E. A.'
'Thordarson, Pall'
_publ_section_title
;
 Halogen bonding influences perylene-core twists in non-core substituted
 perylene tetraesters
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4513
_journal_paper_doi               10.1039/C6CE00929H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H28 O8, C2 Cl2'
_chemical_formula_sum            'C34 H28 Cl2 O8'
_chemical_formula_weight         635.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.689(5)
_cell_length_b                   15.869(3)
_cell_length_c                   7.1690(14)
_cell_measurement_temperature    100
_cell_volume                     2971.8(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28750
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.258
_diffrn_reflns_theta_min         1.559
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.361
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.842
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0884
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3590
_reflns_number_total             4368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00929h2.cif
_cod_data_source_block           jono_3
_cod_depositor_comments
'Adding full bibliography for 7225240--7225243.cif.'
_cod_original_cell_volume        2971.7(11)
_cod_database_code               7225242
_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.
;
_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. Restrained distances
 Cl1_$2-C4AA
 2.68 with sigma of 0.02
 Cl1-C4AA
 1.78 with sigma of 0.02
 C4AA_$1-C1_$1
 1.5 with sigma of 0.02
 Cl0A_$2-C4AA = Cl1-C1_$3 = Cl1_$3-C4AA_$3
 1.78 with sigma of 0.02
 C4AA-Cl0A
 2.68 with sigma of 0.02
 Cl1-C4AA_$3
 2.68 with sigma of 0.02
 C1_$1-Cl1_$1
 2.68 with sigma of 0.02
 C6AA-C1_$3 \\sim C6AA-C4AA \\sim C4AA-C1
 with sigma of 0.02
3. Rigid bond restraints
 Cl1, C4AA, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: Cl1(0.5) C4AA(0.5) Cl0A(0.5) C1(0.25) C6AA(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C5AA(H5AA,H5AB), C15(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C3AA(H3AA), C5(H5), C2AA(H2AA)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1 O 0.69765(6) 0.84155(10) 1.0788(2) 0.0303(4) Uani 1 1 d . . .
O2 O 0.71089(5) 0.92526(9) 0.8399(2) 0.0276(3) Uani 1 1 d . . .
O3 O 0.62777(6) 0.67832(10) 0.9774(2) 0.0345(4) Uani 1 1 d . . .
O4 O 0.63328(6) 0.77020(9) 0.7422(2) 0.0281(3) Uani 1 1 d . . .
C0AA C 0.59044(7) 1.07401(12) 0.9318(3) 0.0239(4) Uani 1 1 d . . .
H0AA H 0.5920 1.1334 0.9177 0.029 Uiso 1 1 calc R . .
C3AA C 0.63294(7) 1.02503(13) 0.9159(3) 0.0244(4) Uani 1 1 d . . .
H3AA H 0.6628 1.0518 0.8919 0.029 Uiso 1 1 calc R . .
C1AA C 0.63227(7) 0.93890(12) 0.9346(3) 0.0235(4) Uani 1 1 d . . .
C4 C 0.58059(8) 0.80767(12) 0.9547(3) 0.0248(4) Uani 1 1 d . . .
C5 C 0.53644(8) 0.77257(12) 0.9909(3) 0.0266(4) Uani 1 1 d . . .
H5 H 0.5339 0.7130 0.9985 0.032 Uiso 1 1 calc R . .
C2AA C 0.49533(8) 0.82238(12) 1.0167(3) 0.0264(4) Uani 1 1 d . . .
H2AA H 0.4653 0.7961 1.0409 0.032 Uiso 1 1 calc R . .
C7 C 0.49738(7) 0.90950(12) 1.0076(2) 0.0219(4) Uani 1 1 d . . .
C8 C 0.54632(7) 1.03793(12) 0.9673(2) 0.0216(4) Uani 1 1 d . . .
C9 C 0.54335(7) 0.94798(12) 0.9761(2) 0.0217(4) Uani 1 1 d . . .
C10 C 0.58645(7) 0.89707(12) 0.9548(3) 0.0222(4) Uani 1 1 d . . .
C11 C 0.68278(7) 0.89477(12) 0.9595(3) 0.0244(4) Uani 1 1 d . . .
C5AA C 0.76311(8) 0.89423(14) 0.8650(3) 0.0306(4) Uani 1 1 d . . .
H5AA H 0.7632 0.8338 0.8309 0.037 Uiso 1 1 calc R . .
H5AB H 0.7813 0.9010 0.9991 0.037 Uiso 1 1 calc R . .
C13 C 0.78867(9) 0.94567(16) 0.7352(4) 0.0399(6) Uani 1 1 d . . .
H13A H 0.7699 0.9391 0.6033 0.060 Uiso 1 1 calc GR . .
H13B H 0.8240 0.9263 0.7457 0.060 Uiso 1 1 calc GR . .
H13C H 0.7887 1.0052 0.7718 0.060 Uiso 1 1 calc GR . .
C14 C 0.61708(8) 0.74566(12) 0.8993(3) 0.0270(4) Uani 1 1 d . . .
C15 C 0.67063(9) 0.71525(13) 0.6807(3) 0.0332(5) Uani 1 1 d . . .
H15A H 0.6578 0.6566 0.6675 0.040 Uiso 1 1 calc R . .
H15B H 0.7033 0.7161 0.7754 0.040 Uiso 1 1 calc R . .
C16 C 0.67850(11) 0.74762(17) 0.4928(4) 0.0461(7) Uani 1 1 d . . .
H16A H 0.6468 0.7408 0.3970 0.069 Uiso 1 1 calc GR . .
H16B H 0.7061 0.7158 0.4536 0.069 Uiso 1 1 calc GR . .
H16C H 0.6878 0.8074 0.5047 0.069 Uiso 1 1 calc GR . .
Cl1 Cl 0.56511(15) 0.4085(2) 0.9066(6) 0.1154(13) Uani 0.5 1 d D U P
C4AA C 0.5664(5) 0.5072(6) 0.7500(14) 0.108(3) Uiso 0.5 1 d D U P
Cl0A Cl 0.55498(13) 0.4126(2) 1.0463(8) 0.1273(15) Uani 0.5 1 d D . P
C1 C 0.5716(7) 0.4985(9) 0.5673(16) 0.082(5) Uiso 0.25 1 d D . P
C6AA C 0.5429(11) 0.5046(17) 0.892(2) 0.126(8) Uiso 0.25 1 d D . 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 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'
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
C11 O2 C5AA 116.55(15) . .
C14 O4 C15 115.91(15) . .
C3AA C0AA H0AA 119.3 . .
C8 C0AA H0AA 119.3 . .
C8 C0AA C3AA 121.45(18) . .
C0AA C3AA H3AA 119.4 . .
C1AA C3AA C0AA 121.19(18) . .
C1AA C3AA H3AA 119.4 . .
C3AA C1AA C10 120.14(17) . .
C3AA C1AA C11 116.59(17) . .
C10 C1AA C11 122.73(17) . .
C5 C4 C10 120.04(17) . .
C5 C4 C14 114.44(18) . .
C10 C4 C14 125.26(17) . .
C4 C5 H5 119.2 . .
C4 C5 C2AA 121.54(18) . .
C2AA C5 H5 119.2 . .
C5 C2AA H2AA 119.4 . .
C7 C2AA C5 121.29(18) . .
C7 C2AA H2AA 119.4 . .
C2AA C7 C8 121.25(17) . 5_677
C2AA C7 C9 118.50(17) . .
C9 C7 C8 120.24(17) . 5_677
C0AA C8 C7 120.95(17) . 5_677
C0AA C8 C9 118.62(16) . .
C9 C8 C7 120.42(17) . 5_677
C7 C9 C8 119.33(16) . .
C7 C9 C10 120.50(17) . .
C8 C9 C10 120.16(17) . .
C1AA C10 C4 124.02(17) . .
C1AA C10 C9 118.07(17) . .
C4 C10 C9 117.92(17) . .
O1 C11 O2 123.98(18) . .
O1 C11 C1AA 124.60(17) . .
O2 C11 C1AA 111.31(16) . .
O2 C5AA H5AA 110.4 . .
O2 C5AA H5AB 110.4 . .
O2 C5AA C13 106.55(17) . .
H5AA C5AA H5AB 108.6 . .
C13 C5AA H5AA 110.4 . .
C13 C5AA H5AB 110.4 . .
C5AA C13 H13A 109.5 . .
C5AA C13 H13B 109.5 . .
C5AA C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O3 C14 O4 123.82(18) . .
O3 C14 C4 124.17(18) . .
O4 C14 C4 111.78(16) . .
O4 C15 H15A 110.3 . .
O4 C15 H15B 110.3 . .
O4 C15 C16 107.30(17) . .
H15A C15 H15B 108.5 . .
C16 C15 H15A 110.3 . .
C16 C15 H15B 110.3 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Cl0A Cl1 C4AA 121.4(5) . .
Cl0A Cl1 C1 52.6(5) . 6_566
Cl0A Cl1 C6AA 81.2(6) . .
C1 Cl1 C4AA 72.9(5) 6_566 .
C6AA Cl1 C4AA 41.8(6) . .
C6AA Cl1 C1 44.3(6) . 6_566
Cl0A C4AA Cl1 164.4(7) 6_565 .
C1 C4AA Cl1 119.8(9) . .
C1 C4AA Cl0A 50.2(7) . 6_565
C6AA C4AA Cl1 56.7(12) . .
C6AA C4AA Cl0A 126.2(14) . 6_565
C6AA C4AA C1 156.3(19) . .
Cl1 Cl0A C4AA 135.2(5) . 6_566
Cl1 Cl0A C1 91.5(6) . 6_566
Cl1 Cl0A C6AA 62.4(7) . .
C1 Cl0A C4AA 44.7(4) 6_566 6_566
C1 Cl0A C6AA 46.2(8) 6_566 .
C6AA Cl0A C4AA 84.9(7) . 6_566
C4AA C1 Cl1 120.3(10) . 6_565
C4AA C1 Cl0A 85.0(9) . 6_565
Cl0A C1 Cl1 36.0(3) 6_565 6_565
C6AA C1 Cl1 58.8(13) 6_565 6_565
C6AA C1 C4AA 140(2) 6_565 .
C6AA C1 Cl0A 80.6(14) 6_565 6_565
Cl1 C6AA Cl0A 36.4(6) . .
C4AA C6AA Cl1 81.5(14) . .
C4AA C6AA Cl0A 116.6(18) . .
C4AA C6AA C1 118(2) . 6_566
C1 C6AA Cl1 76.9(13) 6_566 .
C1 C6AA Cl0A 53.2(10) 6_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.210(2) .
O2 C11 1.340(2) .
O2 C5AA 1.454(2) .
O3 C14 1.213(2) .
O4 C14 1.344(2) .
O4 C15 1.459(2) .
C0AA H0AA 0.9500 .
C0AA C3AA 1.399(3) .
C0AA C8 1.379(3) .
C3AA H3AA 0.9500 .
C3AA C1AA 1.374(3) .
C1AA C10 1.425(3) .
C1AA C11 1.497(3) .
C4 C5 1.375(3) .
C4 C10 1.427(3) .
C4 C14 1.494(3) .
C5 H5 0.9500 .
C5 C2AA 1.395(3) .
C2AA H2AA 0.9500 .
C2AA C7 1.386(3) .
C7 C8 1.475(3) 5_677
C7 C9 1.429(3) .
C8 C7 1.475(3) 5_677
C8 C9 1.432(3) .
C9 C10 1.439(3) .
C5AA H5AA 0.9900 .
C5AA H5AB 0.9900 .
C5AA C13 1.502(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.496(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
Cl1 C4AA 1.932(8) .
Cl1 Cl0A 1.092(5) .
Cl1 C1 1.858(12) 6_566
Cl1 C6AA 1.63(3) .
C4AA Cl0A 1.913(8) 6_565
C4AA C1 1.352(11) .
C4AA C6AA 1.302(16) .
Cl0A C4AA 1.913(8) 6_566
Cl0A C1 1.476(15) 6_566
Cl0A C6AA 1.82(2) .
C1 Cl1 1.858(12) 6_565
C1 Cl0A 1.476(15) 6_565
C1 C6AA 1.332(17) 6_565
C6AA C1 1.332(17) 6_566
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
C0AA C3AA C1AA C10 5.2(3) . .
C0AA C3AA C1AA C11 -166.53(17) . .
C0AA C8 C9 C7 -178.31(16) . .
C0AA C8 C9 C10 2.2(2) . .
C3AA C0AA C8 C7 177.19(16) . 5_677
C3AA C0AA C8 C9 -3.9(3) . .
C3AA C1AA C10 C4 173.10(18) . .
C3AA C1AA C10 C9 -6.7(3) . .
C3AA C1AA C11 O1 132.8(2) . .
C3AA C1AA C11 O2 -43.5(2) . .
C4 C5 C2AA C7 -0.3(3) . .
C5 C4 C10 C1AA 174.57(17) . .
C5 C4 C10 C9 -5.6(3) . .
C5 C4 C14 O3 -43.4(3) . .
C5 C4 C14 O4 131.23(19) . .
C5 C2AA C7 C8 179.29(17) . 5_677
C5 C2AA C7 C9 -1.7(3) . .
C2AA C7 C9 C8 -179.64(17) . .
C2AA C7 C9 C10 -0.1(3) . .
C7 C8 C9 C7 0.6(3) 5_677 .
C7 C8 C9 C10 -178.92(15) 5_677 .
C7 C9 C10 C1AA -176.46(15) . .
C7 C9 C10 C4 3.7(2) . .
C8 C0AA C3AA C1AA 0.2(3) . .
C8 C7 C9 C8 -0.6(3) 5_677 .
C8 C7 C9 C10 178.92(15) 5_677 .
C8 C9 C10 C1AA 3.0(2) . .
C8 C9 C10 C4 -176.81(16) . .
C10 C1AA C11 O1 -38.7(3) . .
C10 C1AA C11 O2 144.95(18) . .
C10 C4 C5 C2AA 4.0(3) . .
C10 C4 C14 O3 142.5(2) . .
C10 C4 C14 O4 -42.9(3) . .
C11 O2 C5AA C13 -172.32(18) . .
C11 C1AA C10 C4 -15.6(3) . .
C11 C1AA C10 C9 164.52(17) . .
C5AA O2 C11 O1 -3.1(3) . .
C5AA O2 C11 C1AA 173.23(17) . .
C14 O4 C15 C16 173.1(2) . .
C14 C4 C5 C2AA -170.42(18) . .
C14 C4 C10 C1AA -11.7(3) . .
C14 C4 C10 C9 168.17(17) . .
C15 O4 C14 O3 -7.5(3) . .
C15 O4 C14 C4 177.76(17) . .
Cl1 C4AA C1 Cl1 172.6(9) . 6_565
Cl1 C4AA C1 Cl0A 165.4(9) . 6_565
Cl1 C4AA C1 C6AA 96(3) . 6_565
Cl1 C4AA C6AA Cl0A 10.1(9) . .
Cl1 C4AA C6AA C1 70(2) . 6_566
Cl1 Cl0A C6AA C4AA -17.0(15) . .
Cl1 Cl0A C6AA C1 -122.7(15) . 6_566
C4AA Cl1 Cl0A C4AA -36.3(7) . 6_566
C4AA Cl1 Cl0A C1 -25.6(9) . 6_566
C4AA Cl1 Cl0A C6AA 11.9(11) . .
C4AA Cl1 C6AA Cl0A -164.7(14) . .
C4AA Cl1 C6AA C1 -121(2) . 6_566
C4AA Cl0A C6AA Cl1 148.2(7) 6_566 .
C4AA Cl0A C6AA C4AA 131(2) 6_566 .
C4AA Cl0A C6AA C1 25.5(13) 6_566 6_566
Cl0A Cl1 C6AA C4AA 164.7(14) . .
Cl0A Cl1 C6AA C1 43.8(12) . 6_566
Cl0A C4AA C1 Cl1 7.2(7) 6_565 6_565
Cl0A C4AA C1 C6AA -69(2) 6_565 6_565
Cl0A C4AA C6AA Cl1 161.4(10) 6_565 .
Cl0A C4AA C6AA Cl0A 171.4(9) 6_565 .
Cl0A C4AA C6AA C1 -128.2(18) 6_565 6_566
C1 Cl1 Cl0A C4AA -10.7(9) 6_566 6_566
C1 Cl1 Cl0A C6AA 37.5(11) 6_566 .
C1 Cl1 C6AA C4AA 121(2) 6_566 .
C1 Cl1 C6AA Cl0A -43.8(12) 6_566 .
C1 C4AA C6AA Cl1 89(4) . .
C1 C4AA C6AA Cl0A 99(4) . .
C1 C4AA C6AA C1 159(2) . 6_566
C1 Cl0A C6AA Cl1 122.7(15) 6_566 .
C1 Cl0A C6AA C4AA 106(2) 6_566 .
C6AA Cl1 Cl0A C4AA -48.1(12) . 6_566
C6AA Cl1 Cl0A C1 -37.5(11) . 6_566
C6AA C4AA C1 Cl1 98(4) . 6_565
C6AA C4AA C1 Cl0A 91(4) . 6_565
C6AA C4AA C1 C6AA 22(6) . 6_565
