#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:10:32 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153099 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/09/7220955.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_7220955
loop_
_publ_author_name
'Akune, Yoko'
'Gontani, Haruyuki'
'Hirosawa, Risa'
'Koseki, Atsushi'
'Matsumoto, Shinya'
_publ_section_title
;
 The effects of molecular flexibility and substituents on conformational
 polymorphism in a series of 2,5-diamino-3,6-dicyanopyrazine dyes with
 highly flexible groups
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5789
_journal_paper_doi               10.1039/C5CE01004G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C34 H24 Cl4 N6'
_chemical_formula_sum            'C34 H24 Cl4 N6'
_chemical_formula_weight         658.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-05-22 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.711(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.6803(13)
_cell_length_b                   18.549(4)
_cell_length_c                   11.229(3)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.94
_cell_volume                     1597.9(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10621
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             676.00
_exptl_crystal_size_max          1.500
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0939P)²+0.1987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                2143
_reflns_number_total             2712
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5ce01004g2.cif
_cod_data_source_block           pClo1
_cod_depositor_comments
'Adding full bibliography for 7220955--7220959.cif.'
_cod_database_code               7220955
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.24107(11) 0.18254(5) 0.83447(8) 0.0879(4) Uani 1.0 4 d .
Cl2 Cl 1.48988(14) 0.36853(7) 1.07402(11) 0.1140(5) Uani 1.0 4 d .
N3 N 1.4423(4) 0.42976(15) 0.3892(3) 0.0805(9) Uani 1.0 4 d .
N14 N 0.8424(3) 0.42056(9) 0.67111(16) 0.0429(5) Uani 1.0 4 d .
N15 N 1.0704(3) 0.43407(9) 0.53970(17) 0.0417(5) Uani 1.0 4 d .
C4 C 1.3006(5) 0.39605(19) 0.9954(3) 0.0708(9) Uani 1.0 4 d .
C5 C 1.3089(5) 0.44671(19) 0.9064(3) 0.0747(9) Uani 1.0 4 d .
C6 C 1.1585(4) 0.46682(16) 0.8437(3) 0.0641(8) Uani 1.0 4 d .
C7 C 0.9990(4) 0.43661(13) 0.8679(3) 0.0502(7) Uani 1.0 4 d .
C8 C 0.9950(4) 0.38750(16) 0.9605(3) 0.0620(8) Uani 1.0 4 d .
C9 C 1.1432(5) 0.36729(18) 1.0248(3) 0.0729(9) Uani 1.0 4 d .
C10 C 1.1442(3) 0.47433(12) 0.4566(2) 0.0401(6) Uani 1.0 4 d .
C11 C 0.9259(3) 0.45950(11) 0.5855(2) 0.0385(5) Uani 1.0 4 d .
C12 C 0.8377(4) 0.45303(14) 0.7923(3) 0.0508(7) Uani 1.0 4 d .
C13 C 0.8685(4) 0.34189(12) 0.6713(3) 0.0452(6) Uani 1.0 4 d .
C16 C 1.3086(4) 0.44895(13) 0.4171(3) 0.0518(7) Uani 1.0 4 d .
C17 C 0.7105(3) 0.30423(12) 0.7159(2) 0.0430(6) Uani 1.0 4 d .
C18 C 0.5456(4) 0.31846(15) 0.6656(3) 0.0604(8) Uani 1.0 4 d .
C19 C 0.4014(4) 0.28242(18) 0.7018(3) 0.0668(8) Uani 1.0 4 d .
C20 C 0.4206(4) 0.23119(15) 0.7903(3) 0.0564(7) Uani 1.0 4 d .
C21 C 0.7261(4) 0.25274(13) 0.8047(3) 0.0471(6) Uani 1.0 4 d .
C22 C 0.5826(4) 0.21659(14) 0.8429(3) 0.0536(7) Uani 1.0 4 d .
H5 H 1.4152 0.4672 0.8888 0.0896 Uiso 1.0 4 calc R
H6 H 1.1640 0.5013 0.7838 0.0770 Uiso 1.0 4 calc R
H8 H 0.8888 0.3676 0.9797 0.0744 Uiso 1.0 4 calc R
H9 H 1.1374 0.3346 1.0873 0.0874 Uiso 1.0 4 calc R
H12A H 0.7368 0.4348 0.8315 0.0609 Uiso 1.0 4 calc R
H12B H 0.8249 0.5049 0.7847 0.0609 Uiso 1.0 4 calc R
H13A H 0.9699 0.3298 0.7221 0.0543 Uiso 1.0 4 calc R
H13B H 0.8893 0.3256 0.5911 0.0543 Uiso 1.0 4 calc R
H18 H 0.5326 0.3532 0.6061 0.0725 Uiso 1.0 4 calc R
H19 H 0.2918 0.2924 0.6670 0.0801 Uiso 1.0 4 calc R
H21 H 0.8357 0.2423 0.8393 0.0566 Uiso 1.0 4 calc R
H22 H 0.5947 0.1826 0.9037 0.0643 Uiso 1.0 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 N14 C12 117.10(18) yes . .
C11 N14 C13 116.81(19) yes . .
C12 N14 C13 114.09(18) yes . .
C10 N15 C11 117.30(19) yes . .
Cl2 C4 C5 120.2(3) yes . .
Cl2 C4 C9 119.1(3) yes . .
C5 C4 C9 120.7(3) yes . .
C4 C5 C6 119.4(3) yes . .
C5 C6 C7 121.2(3) yes . .
C6 C7 C8 117.7(3) yes . .
C6 C7 C12 121.4(3) yes . .
C8 C7 C12 120.8(3) yes . .
C7 C8 C9 121.9(3) yes . .
C4 C9 C8 119.0(3) yes . .
N15 C10 C11 123.4(2) yes . 3_766
N15 C10 C16 116.0(2) yes . .
C11 C10 C16 120.5(2) yes 3_766 .
N14 C11 N15 120.35(19) yes . .
N14 C11 C10 120.3(2) yes . 3_766
N15 C11 C10 119.3(2) yes . 3_766
N14 C12 C7 112.3(2) yes . .
N14 C13 C17 110.4(2) yes . .
N3 C16 C10 177.6(3) yes . .
C13 C17 C18 120.7(3) yes . .
C13 C17 C21 121.1(3) yes . .
C18 C17 C21 118.2(3) yes . .
C17 C18 C19 121.4(3) yes . .
C18 C19 C20 119.3(3) yes . .
Cl1 C20 C19 120.2(2) yes . .
Cl1 C20 C22 119.2(2) yes . .
C19 C20 C22 120.6(3) yes . .
C17 C21 C22 121.2(3) yes . .
C20 C22 C21 119.4(3) yes . .
C4 C5 H5 120.294 no . .
C6 C5 H5 120.299 no . .
C5 C6 H6 119.393 no . .
C7 C6 H6 119.396 no . .
C7 C8 H8 119.035 no . .
C9 C8 H8 119.045 no . .
C4 C9 H9 120.511 no . .
C8 C9 H9 120.506 no . .
N14 C12 H12A 109.137 no . .
N14 C12 H12B 109.135 no . .
C7 C12 H12A 109.140 no . .
C7 C12 H12B 109.141 no . .
H12A C12 H12B 107.867 no . .
N14 C13 H13A 109.581 no . .
N14 C13 H13B 109.575 no . .
C17 C13 H13A 109.569 no . .
C17 C13 H13B 109.566 no . .
H13A C13 H13B 108.113 no . .
C17 C18 H18 119.305 no . .
C19 C18 H18 119.304 no . .
C18 C19 H19 120.356 no . .
C20 C19 H19 120.345 no . .
C17 C21 H21 119.404 no . .
C22 C21 H21 119.412 no . .
C20 C22 H22 120.301 no . .
C21 C22 H22 120.304 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cl1 C20 1.740(3) yes .
Cl2 C4 1.741(4) yes .
N3 C16 1.145(4) yes .
N14 C11 1.384(3) yes .
N14 C12 1.490(3) yes .
N14 C13 1.473(3) yes .
N15 C10 1.341(3) yes .
N15 C11 1.332(3) yes .
C4 C5 1.375(5) yes .
C4 C9 1.376(5) yes .
C5 C6 1.376(5) yes .
C6 C7 1.386(5) yes .
C7 C8 1.384(4) yes .
C7 C12 1.500(4) yes .
C8 C9 1.370(5) yes .
C10 C11 1.413(3) yes 3_766
C10 C16 1.437(4) yes .
C13 C17 1.506(4) yes .
C17 C18 1.387(4) yes .
C17 C21 1.382(4) yes .
C18 C19 1.372(5) yes .
C19 C20 1.378(5) yes .
C20 C22 1.378(4) yes .
C21 C22 1.376(4) yes .
C5 H5 0.930 no .
C6 H6 0.930 no .
C8 H8 0.930 no .
C9 H9 0.930 no .
C12 H12A 0.970 no .
C12 H12B 0.970 no .
C13 H13A 0.970 no .
C13 H13B 0.970 no .
C18 H18 0.930 no .
C19 H19 0.930 no .
C21 H21 0.930 no .
C22 H22 0.930 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
N3 N14 3.579(4) no 3_766
N3 N15 3.388(4) no .
N3 C11 3.517(4) no 3_766
N14 C6 3.153(4) no .
N14 C8 3.457(4) no .
N14 C10 3.563(3) no .
N14 C16 2.842(3) no 3_766
N14 C18 2.962(4) no .
N14 C21 3.587(3) no .
N15 N15 2.803(3) no 3_766
N15 C6 3.501(4) no .
N15 C12 3.441(4) no .
N15 C13 2.780(3) no .
C4 C7 2.769(5) no .
C5 C8 2.743(5) no .
C6 C9 2.754(5) no .
C6 C11 3.335(4) no .
C7 C11 3.222(4) no .
C7 C13 2.959(4) no .
C8 C13 3.451(4) no .
C10 C10 2.639(4) no 3_766
C10 C12 3.111(4) no 3_766
C11 C11 2.729(4) no 3_766
C11 C16 3.575(4) no .
C12 C16 3.137(4) no 3_766
C12 C17 3.038(4) no .
C17 C20 2.769(4) no .
C18 C22 2.750(4) no .
C19 C21 2.755(4) no .
Cl1 Cl2 3.5551(16) no 4_354
Cl1 N3 3.181(3) no 4_355
Cl2 Cl1 3.5551(16) no 4_655
N3 Cl1 3.181(3) no 4_654
N15 C22 3.566(4) no 4_554
C22 N15 3.566(4) no 4_455
Cl1 H19 2.8129 no .
Cl1 H22 2.7895 no .
Cl2 H5 2.8089 no .
Cl2 H9 2.7903 no .
N3 H12B 3.0189 no 3_766
N14 H6 3.1067 no .
N14 H18 2.7560 no .
N15 H6 3.0663 no .
N15 H13A 2.9465 no .
N15 H13B 2.5280 no .
C4 H6 3.2125 no .
C4 H8 3.2035 no .
C5 H9 3.2309 no .
C6 H8 3.2112 no .
C6 H12A 3.2896 no .
C6 H12B 2.7094 no .
C6 H13A 3.1987 no .
C7 H5 3.2442 no .
C7 H9 3.2452 no .
C7 H13A 2.5728 no .
C8 H6 3.2129 no .
C8 H12A 2.5556 no .
C8 H12B 3.1784 no .
C8 H13A 2.8809 no .
C8 H21 3.2315 no .
C9 H5 3.2298 no .
C10 H6 3.5344 no 3_766
C10 H12B 2.7583 no 3_766
C11 H6 2.9193 no .
C11 H12A 3.2133 no .
C11 H12B 2.5449 no .
C11 H13A 2.8647 no .
C11 H13B 2.5003 no .
C12 H6 2.6678 no .
C12 H8 2.6488 no .
C12 H13A 2.6367 no .
C12 H13B 3.3056 no .
C12 H18 3.5817 no .
C13 H8 3.4919 no .
C13 H12A 2.7194 no .
C13 H12B 3.3036 no .
C13 H18 2.6567 no .
C13 H21 2.6604 no .
C16 H12A 3.5316 no 3_766
C16 H12B 2.5884 no 3_766
C17 H8 3.4134 no .
C17 H12A 2.7500 no .
C17 H19 3.2439 no .
C17 H22 3.2408 no .
C18 H12A 3.1654 no .
C18 H13A 3.2974 no .
C18 H13B 2.8096 no .
C18 H21 3.2175 no .
C19 H22 3.2327 no .
C20 H18 3.2104 no .
C20 H21 3.2158 no .
C21 H8 3.1194 no .
C21 H12A 3.3903 no .
C21 H13A 2.5641 no .
C21 H13B 3.0717 no .
C21 H18 3.2160 no .
C22 H19 3.2331 no .
H5 H6 2.3014 no .
H6 H12A 3.5697 no .
H6 H12B 2.6057 no .
H6 H13A 3.5673 no .
H8 H9 2.2941 no .
H8 H12A 2.3453 no .
H8 H12B 3.3786 no .
H8 H13A 3.0688 no .
H8 H21 2.8271 no .
H12A H13A 2.9514 no .
H12A H18 3.2833 no .
H12B H13A 3.5148 no .
H13A H18 3.5715 no .
H13A H21 2.3571 no .
H13B H18 2.8000 no .
H13B H21 3.2298 no .
H18 H19 2.2970 no .
H21 H22 2.3024 no .
Cl1 H13B 3.0522 no 4_455
Cl1 H18 3.5732 no 4_455
Cl1 H21 3.3080 no 1_455
Cl2 H5 3.1564 no 3_867
Cl2 H8 3.2884 no 1_655
N3 H18 2.8763 no 1_655
N3 H21 3.3363 no 4_554
N3 H22 3.3968 no 4_554
N15 H19 3.4068 no 1_655
N15 H22 2.6608 no 4_554
C4 H5 3.5527 no 3_867
C4 H12B 3.2605 no 3_767
C5 H5 3.4449 no 3_867
C5 H12A 3.4381 no 1_655
C9 H12B 3.1950 no 3_767
C10 H22 2.9920 no 4_554
C12 H5 3.4794 no 1_455
C13 H19 3.3804 no 1_655
C13 H22 3.5710 no 4_554
C16 H18 3.2055 no 1_655
C16 H22 2.9416 no 4_554
C17 H9 2.9928 no 4_454
C18 H9 3.0646 no 4_454
C19 H9 3.1421 no 4_454
C19 H13A 3.4462 no 1_455
C20 H9 3.1332 no 4_454
C20 H13B 3.5573 no 4_455
C21 H9 2.9823 no 4_454
C22 H9 3.0711 no 4_454
C22 H13B 3.3130 no 4_455
H5 Cl2 3.1564 no 3_867
H5 C4 3.5527 no 3_867
H5 C5 3.4449 no 3_867
H5 C12 3.4794 no 1_655
H5 H5 3.0174 no 3_867
H5 H12A 2.6513 no 1_655
H5 H12B 3.4796 no 1_655
H8 Cl2 3.2884 no 1_455
H9 C17 2.9928 no 4_555
H9 C18 3.0646 no 4_555
H9 C19 3.1421 no 4_555
H9 C20 3.1332 no 4_555
H9 C21 2.9823 no 4_555
H9 C22 3.0711 no 4_555
H9 H12B 3.3123 no 3_767
H9 H13B 3.5460 no 4_555
H9 H18 3.5836 no 4_555
H9 H21 3.4580 no 4_555
H9 H22 3.5969 no 4_555
H12A C5 3.4381 no 1_455
H12A H5 2.6513 no 1_455
H12B C4 3.2605 no 3_767
H12B C9 3.1950 no 3_767
H12B H5 3.4796 no 1_455
H12B H9 3.3123 no 3_767
H13A C19 3.4462 no 1_655
H13A H19 2.6679 no 1_655
H13B Cl1 3.0522 no 4_554
H13B C20 3.5573 no 4_554
H13B C22 3.3130 no 4_554
H13B H9 3.5460 no 4_454
H13B H19 3.2264 no 1_655
H13B H22 2.6940 no 4_554
H18 Cl1 3.5732 no 4_554
H18 N3 2.8763 no 1_455
H18 C16 3.2055 no 1_455
H18 H9 3.5836 no 4_454
H19 N15 3.4068 no 1_455
H19 C13 3.3804 no 1_455
H19 H13A 2.6679 no 1_455
H19 H13B 3.2264 no 1_455
H19 H22 3.2903 no 4_454
H21 Cl1 3.3080 no 1_655
H21 N3 3.3363 no 4_455
H21 H9 3.4580 no 4_454
H22 N3 3.3968 no 4_455
H22 N15 2.6608 no 4_455
H22 C10 2.9920 no 4_455
H22 C13 3.5710 no 4_455
H22 C16 2.9416 no 4_455
H22 H9 3.5969 no 4_454
H22 H13B 2.6940 no 4_455
H22 H19 3.2903 no 4_555
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_publ_flag
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C11 N14 C12 C7 -85.1(3) no . .
C12 N14 C11 N15 114.8(3) no . .
C12 N14 C11 C10 -66.9(3) no . 3_766
C11 N14 C13 C17 -149.74(17) no . .
C13 N14 C11 N15 -25.7(3) no . .
C13 N14 C11 C10 152.48(18) no . 3_766
C12 N14 C13 C17 68.5(3) no . .
C13 N14 C12 C7 56.5(3) no . .
C10 N15 C11 N14 179.63(18) no . .
C10 N15 C11 C10 1.4(3) no . 3_766
C11 N15 C10 C11 -1.5(3) no . 3_766
C11 N15 C10 C16 174.29(17) no . .
Cl2 C4 C5 C6 178.8(3) no . .
Cl2 C4 C9 C8 -178.2(2) no . .
C5 C4 C9 C8 2.9(5) no . .
C9 C4 C5 C6 -2.3(5) no . .
C4 C5 C6 C7 -0.4(5) no . .
C5 C6 C7 C8 2.4(4) no . .
C5 C6 C7 C12 -174.1(3) no . .
C6 C7 C8 C9 -1.8(4) no . .
C6 C7 C12 N14 69.7(3) no . .
C8 C7 C12 N14 -106.7(3) no . .
C12 C7 C8 C9 174.7(3) no . .
C7 C8 C9 C4 -0.8(5) no . .
N15 C10 C11 N14 179.73(18) no 3_766 3_766
N15 C10 C11 N15 1.5(4) no 3_766 3_766
C16 C10 C11 N14 4.1(4) no 3_766 3_766
C16 C10 C11 N15 -174.08(19) no 3_766 3_766
N14 C13 C17 C18 52.7(3) no . .
N14 C13 C17 C21 -129.7(2) no . .
C13 C17 C18 C19 177.3(2) no . .
C13 C17 C21 C22 -177.88(19) no . .
C18 C17 C21 C22 -0.2(4) no . .
C21 C17 C18 C19 -0.4(4) no . .
C17 C18 C19 C20 0.2(5) no . .
C18 C19 C20 Cl1 -177.8(3) no . .
C18 C19 C20 C22 0.6(5) no . .
Cl1 C20 C22 C21 177.22(17) no . .
C19 C20 C22 C21 -1.2(4) no . .
C17 C21 C22 C20 1.0(4) no . .
