#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050585.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_7050585
loop_
_publ_author_name
'Baudry, Roselyne'
'Felix, Caroline'
'Bavoux, Claude'
'Perrin, Monique'
'Vocanson, Francis'
'Dumazet-Bonnamour, Isabelle'
'Lamartine, Roger'
_publ_section_title
;
 Biaryl cross-coupling reactions: convenient routes to new
 functionalized calix[8]arenes
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1540
_journal_paper_doi               10.1039/b302613b
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C33 H28 Br4 Cl4 O4'
_chemical_formula_weight         949.99
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.894(6)
_cell_length_b                   14.665(3)
_cell_length_c                   21.659(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     7167(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12771
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.615
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0803P)²+32.7233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                3776
_reflns_number_total             7763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302613b.txt
_cod_data_source_block           rb126
_cod_original_cell_volume        7167(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050585
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br27 Br 0.10881(4) 0.32201(6) 0.07349(6) 0.0514(3) Uani 1 1 d . . .
Br28 Br 0.04465(5) -0.08708(7) -0.13846(5) 0.0557(3) Uani 1 1 d . . .
Br25 Br 0.55304(4) 0.04325(7) 0.21328(6) 0.0585(3) Uani 1 1 d . . .
Br26 Br 0.37224(6) 0.37035(7) 0.14206(7) 0.0797(4) Uani 1 1 d . . .
O28 O 0.0749(3) -0.2149(4) 0.1468(3) 0.0415(15) Uani 1 1 d . . .
O27 O 0.2079(2) -0.0528(4) 0.1919(3) 0.0412(14) Uani 1 1 d . . .
O25 O 0.3326(3) -0.0690(4) -0.0907(3) 0.0460(15) Uani 1 1 d . . .
O26 O 0.2818(3) -0.0154(4) 0.0866(3) 0.0471(15) Uani 1 1 d . . .
C27 C 0.1869(4) 0.0346(5) 0.1694(4) 0.0294(18) Uani 1 1 d . . .
C1 C 0.0575(4) -0.3503(5) 0.0448(5) 0.040(2) Uani 1 1 d . . .
H1A H 0.0896 -0.3619 0.0979 0.048 Uiso 1 1 calc R . .
H1B H 0.0206 -0.3627 0.0385 0.048 Uiso 1 1 calc R . .
C5 C 0.0666(3) -0.0653(5) 0.0069(5) 0.035(2) Uani 1 1 d . . .
H5 H 0.0691 -0.0038 -0.0011 0.042 Uiso 1 1 calc R . .
C3 C 0.0521(4) -0.2205(6) -0.0370(5) 0.040(2) Uani 1 1 d . . .
H3 H 0.0449 -0.2621 -0.0739 0.048 Uiso 1 1 calc R . .
C6 C 0.0730(3) -0.0931(5) 0.0719(4) 0.0331(19) Uani 1 1 d . . .
C15 C 0.3279(4) 0.2133(5) 0.1692(5) 0.038(2) Uani 1 1 d . . .
H15 H 0.3339 0.2470 0.2096 0.046 Uiso 1 1 calc R . .
C8 C 0.1278(4) 0.0512(5) 0.1389(4) 0.0288(18) Uani 1 1 d . . .
C10 C 0.1406(4) 0.2049(5) 0.1136(5) 0.037(2) Uani 1 1 d . . .
C4 C 0.0563(4) -0.1290(5) -0.0465(4) 0.036(2) Uani 1 1 d . . .
C16 C 0.3420(4) 0.2505(6) 0.1228(5) 0.045(2) Uani 1 1 d . . .
C20 C 0.3774(4) 0.0117(5) 0.0269(5) 0.037(2) Uani 1 1 d . . .
C14 C 0.3048(4) 0.1254(6) 0.1550(5) 0.038(2) Uani 1 1 d . . .
C22 C 0.4822(4) 0.0040(5) 0.1192(4) 0.036(2) Uani 1 1 d . . .
C9 C 0.1043(4) 0.1359(6) 0.1110(4) 0.037(2) Uani 1 1 d . . .
H9 H 0.0648 0.1478 0.0907 0.044 Uiso 1 1 calc R . .
C28 C 0.0677(3) -0.1854(5) 0.0815(4) 0.0322(19) Uani 1 1 d . . .
C7 C 0.0889(4) -0.0242(5) 0.1338(5) 0.036(2) Uani 1 1 d . . .
H7A H 0.0528 0.0019 0.1231 0.043 Uiso 1 1 calc R . .
H7B H 0.1093 -0.0553 0.1826 0.043 Uiso 1 1 calc R . .
C12 C 0.2232(3) 0.1023(5) 0.1724(4) 0.0309(18) Uani 1 1 d . . .
C25 C 0.3830(4) -0.0494(5) -0.0181(5) 0.039(2) Uani 1 1 d . . .
C18 C 0.3160(4) 0.1091(6) 0.0523(5) 0.041(2) Uani 1 1 d . . .
C23 C 0.4873(4) -0.0564(5) 0.0743(5) 0.039(2) Uani 1 1 d . . .
H23 H 0.5243 -0.0786 0.0910 0.046 Uiso 1 1 calc R . .
C26 C 0.2997(3) 0.0733(5) 0.0965(5) 0.0339(19) Uani 1 1 d . . .
C24 C 0.4372(4) -0.0838(5) 0.0042(5) 0.037(2) Uani 1 1 d . . .
C11 C 0.1990(4) 0.1876(5) 0.1434(5) 0.037(2) Uani 1 1 d . . .
H11 H 0.2223 0.2335 0.1441 0.044 Uiso 1 1 calc R . .
C13 C 0.2872(4) 0.0842(6) 0.2031(5) 0.040(2) Uani 1 1 d . . .
H13A H 0.3129 0.1086 0.2545 0.048 Uiso 1 1 calc R . .
H13B H 0.2935 0.0188 0.2062 0.048 Uiso 1 1 calc R . .
C2 C 0.0586(3) -0.2498(5) 0.0283(4) 0.0343(19) Uani 1 1 d . . .
C19 C 0.3166(4) 0.0514(6) -0.0043(5) 0.050(2) Uani 1 1 d . . .
H19A H 0.3035 0.0880 -0.0489 0.060 Uiso 1 1 calc R . .
H19B H 0.2886 0.0018 -0.0203 0.060 Uiso 1 1 calc R . .
C21 C 0.4284(4) 0.0385(6) 0.0967(5) 0.042(2) Uani 1 1 d . . .
H21 H 0.4261 0.0793 0.1277 0.051 Uiso 1 1 calc R . .
C17 C 0.3362(4) 0.1997(6) 0.0648(5) 0.049(2) Uani 1 1 d . . .
H17 H 0.3456 0.2256 0.0340 0.059 Uiso 1 1 calc R . .
C260 C 0.2197(4) -0.0319(6) 0.0349(6) 0.058(3) Uani 1 1 d . . .
H26A H 0.2123 -0.0962 0.0324 0.088 Uiso 1 1 calc R . .
H26B H 0.2055 -0.0099 -0.0149 0.088 Uiso 1 1 calc R . .
H26C H 0.1995 -0.0007 0.0524 0.088 Uiso 1 1 calc R . .
C270 C 0.2364(5) -0.0706(6) 0.2701(5) 0.059(3) Uani 1 1 d . . .
H27A H 0.2496 -0.1328 0.2809 0.089 Uiso 1 1 calc R . .
H27B H 0.2092 -0.0603 0.2828 0.089 Uiso 1 1 calc R . .
H27C H 0.2699 -0.0307 0.2998 0.089 Uiso 1 1 calc R . .
C280 C 0.0220(5) -0.2087(6) 0.1428(5) 0.057(3) Uani 1 1 d . . .
H28A H 0.0298 -0.2301 0.1898 0.086 Uiso 1 1 calc R . .
H28B H -0.0084 -0.2455 0.1013 0.086 Uiso 1 1 calc R . .
H28C H 0.0091 -0.1464 0.1346 0.086 Uiso 1 1 calc R . .
C250 C 0.3040(4) -0.1516(7) -0.0973(6) 0.066(3) Uani 1 1 d . . .
H25A H 0.2699 -0.1594 -0.1492 0.099 Uiso 1 1 calc R . .
H25B H 0.2917 -0.1500 -0.0643 0.099 Uiso 1 1 calc R . .
H25C H 0.3309 -0.2015 -0.0831 0.099 Uiso 1 1 calc R . .
C1S C 0.1383(5) 0.2518(7) 0.3149(6) 0.061(3) Uani 1 1 d . . .
Cl1 Cl 0.1741(6) 0.2636(8) 0.4153(6) 0.093(4) Uani 0.63 1 d P A 1
Cl2 Cl 0.1390(7) 0.1364(7) 0.3001(8) 0.065(3) Uani 0.63 1 d P A 1
Cl3 Cl 0.0664(4) 0.2949(6) 0.2651(6) 0.128(3) Uani 0.63 1 d P A 1
Cl4 Cl 0.1760(9) 0.3100(15) 0.2908(16) 0.079(5) Uani 0.63 1 d P A 1
Cl22 Cl 0.101(2) 0.338(3) 0.331(3) 0.134(14) Uiso 0.12 1 d P A 3
Cl23 Cl 0.1144(14) 0.166(2) 0.2737(17) 0.063(10) Uiso 0.12 1 d P A 3
Cl24 Cl 0.196(5) 0.218(6) 0.425(5) 0.28(5) Uiso 0.12 1 d P A 3
Cl21 Cl 0.190(3) 0.323(4) 0.303(3) 0.028(9) Uiso 0.12 1 d P A 3
Cl11 Cl 0.194(3) 0.309(3) 0.301(4) 0.081(13) Uani 0.25 1 d P A 2
Cl12 Cl 0.1450(11) 0.2915(16) 0.3904(12) 0.075(8) Uani 0.25 1 d P A 2
Cl13 Cl 0.152(2) 0.129(2) 0.319(2) 0.130(16) Uani 0.25 1 d P A 2
Cl14 Cl 0.0671(8) 0.2670(14) 0.2282(10) 0.093(6) Uani 0.25 1 d P A 2
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
C28 O28 C280 113.3(6) . . ?
C27 O27 C270 114.9(6) . . ?
C25 O25 C250 115.3(7) . . ?
C26 O26 C260 116.6(6) . . ?
O27 C27 C8 118.1(7) . . ?
O27 C27 C12 120.2(7) . . ?
C8 C27 C12 121.5(7) . . ?
C24 C1 C2 115.5(7) 7_545 . ?
C6 C5 C4 119.9(7) . . ?
C4 C3 C2 119.1(7) . . ?
C5 C6 C28 118.7(7) . . ?
C5 C6 C7 120.1(7) . . ?
C28 C6 C7 121.0(7) . . ?
C16 C15 C14 119.7(8) . . ?
C9 C8 C27 119.7(7) . . ?
C9 C8 C7 119.8(7) . . ?
C27 C8 C7 120.5(7) . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 Br27 119.3(6) . . ?
C9 C10 Br27 120.0(6) . . ?
C3 C4 C5 121.9(7) . . ?
C3 C4 Br28 119.4(6) . . ?
C5 C4 Br28 118.6(6) . . ?
C17 C16 C15 120.9(8) . . ?
C17 C16 Br26 119.9(7) . . ?
C15 C16 Br26 119.1(7) . . ?
C21 C20 C25 118.5(8) . . ?
C21 C20 C19 122.3(7) . . ?
C25 C20 C19 119.1(8) . . ?
C15 C14 C26 119.3(7) . . ?
C15 C14 C13 120.9(7) . . ?
C26 C14 C13 119.8(8) . . ?
C21 C22 C23 121.9(8) . . ?
C21 C22 Br25 119.7(6) . . ?
C23 C22 Br25 118.3(7) . . ?
C8 C9 C10 119.1(7) . . ?
O28 C28 C6 119.7(7) . . ?
O28 C28 C2 118.9(7) . . ?
C6 C28 C2 121.3(7) . . ?
C8 C7 C6 112.1(6) . . ?
C11 C12 C27 118.5(7) . . ?
C11 C12 C13 119.3(7) . . ?
C27 C12 C13 122.1(7) . . ?
C24 C25 O25 119.4(7) . . ?
C24 C25 C20 122.4(8) . . ?
O25 C25 C20 117.9(8) . . ?
C26 C18 C17 118.9(8) . . ?
C26 C18 C19 121.2(8) . . ?
C17 C18 C19 119.7(8) . . ?
C22 C23 C24 120.0(8) . . ?
O26 C26 C18 119.5(7) . . ?
O26 C26 C14 119.5(7) . . ?
C18 C26 C14 120.9(8) . . ?
C25 C24 C23 118.0(7) . . ?
C25 C24 C1 121.9(8) . 7_545 ?
C23 C24 C1 120.1(8) . 7_545 ?
C10 C11 C12 120.3(8) . . ?
C14 C13 C12 113.7(7) . . ?
C3 C2 C28 119.0(7) . . ?
C3 C2 C1 122.3(7) . . ?
C28 C2 C1 118.7(7) . . ?
C18 C19 C20 113.4(7) . . ?
C22 C21 C20 119.2(7) . . ?
C16 C17 C18 120.1(8) . . ?
Cl23 C1S Cl12 131.3(16) . . ?
Cl23 C1S Cl4 113.5(16) . . ?
Cl12 C1S Cl4 114.2(13) . . ?
Cl23 C1S Cl2 24.6(11) . . ?
Cl12 C1S Cl2 121.7(11) . . ?
Cl4 C1S Cl2 111.6(10) . . ?
Cl23 C1S Cl3 89.3(14) . . ?
Cl12 C1S Cl3 84.4(10) . . ?
Cl4 C1S Cl3 109.3(10) . . ?
Cl2 C1S Cl3 112.0(9) . . ?
Cl23 C1S Cl14 68.6(14) . . ?
Cl12 C1S Cl14 114.2(11) . . ?
Cl4 C1S Cl14 97.2(12) . . ?
Cl2 C1S Cl14 93.2(10) . . ?
Cl3 C1S Cl14 29.8(5) . . ?
Cl23 C1S Cl22 128(2) . . ?
Cl12 C1S Cl22 45.1(17) . . ?
Cl4 C1S Cl22 104.1(17) . . ?
Cl2 C1S Cl22 143.0(16) . . ?
Cl3 C1S Cl22 44.0(17) . . ?
Cl14 C1S Cl22 72.7(19) . . ?
Cl23 C1S Cl1 123.7(13) . . ?
Cl12 C1S Cl1 25.7(9) . . ?
Cl4 C1S Cl1 109.2(11) . . ?
Cl2 C1S Cl1 105.1(8) . . ?
Cl3 C1S Cl1 109.5(8) . . ?
Cl14 C1S Cl1 138.7(9) . . ?
Cl22 C1S Cl1 70.5(18) . . ?
Cl23 C1S Cl13 36(2) . . ?
Cl12 C1S Cl13 113.6(15) . . ?
Cl4 C1S Cl13 111.7(15) . . ?
Cl2 C1S Cl13 11.5(18) . . ?
Cl3 C1S Cl13 121.2(15) . . ?
Cl14 C1S Cl13 104.4(16) . . ?
Cl22 C1S Cl13 144.1(19) . . ?
Cl1 C1S Cl13 94.8(14) . . ?
Cl23 C1S Cl21 120(2) . . ?
Cl12 C1S Cl21 107(2) . . ?
Cl4 C1S Cl21 8(2) . . ?
Cl2 C1S Cl21 115(2) . . ?
Cl3 C1S Cl21 113(2) . . ?
Cl14 C1S Cl21 104.4(18) . . ?
Cl22 C1S Cl21 102(3) . . ?
Cl1 C1S Cl21 100.8(17) . . ?
Cl13 C1S Cl21 113(2) . . ?
Cl23 C1S Cl24 106(3) . . ?
Cl12 C1S Cl24 50(3) . . ?
Cl4 C1S Cl24 107(3) . . ?
Cl2 C1S Cl24 84(3) . . ?
Cl3 C1S Cl24 131(3) . . ?
Cl14 C1S Cl24 156(3) . . ?
Cl22 C1S Cl24 96(3) . . ?
Cl1 C1S Cl24 25(3) . . ?
Cl13 C1S Cl24 72(3) . . ?
Cl21 C1S Cl24 99(3) . . ?
Cl23 C1S Cl11 113.5(19) . . ?
Cl12 C1S Cl11 111.7(18) . . ?
Cl4 C1S Cl11 10(3) . . ?
Cl2 C1S Cl11 107.3(15) . . ?
Cl3 C1S Cl11 119(2) . . ?
Cl14 C1S Cl11 107(2) . . ?
Cl22 C1S Cl11 110(2) . . ?
Cl1 C1S Cl11 103(2) . . ?
Cl13 C1S Cl11 105.6(19) . . ?
Cl21 C1S Cl11 8(3) . . ?
Cl24 C1S Cl11 97(4) . . ?
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
Br27 C10 1.893(7) . ?
Br28 C4 1.920(8) . ?
Br25 C22 1.911(8) . ?
Br26 C16 1.888(8) . ?
O28 C28 1.375(9) . ?
O28 C280 1.430(10) . ?
O27 C27 1.373(8) . ?
O27 C270 1.409(10) . ?
O25 C25 1.390(10) . ?
O25 C250 1.411(10) . ?
O26 C26 1.364(9) . ?
O26 C260 1.426(11) . ?
C27 C8 1.391(10) . ?
C27 C12 1.392(11) . ?
C1 C24 1.509(11) 7_545 ?
C1 C2 1.521(11) . ?
C5 C6 1.372(11) . ?
C5 C4 1.379(11) . ?
C3 C4 1.373(11) . ?
C3 C2 1.383(11) . ?
C6 C28 1.392(10) . ?
C6 C7 1.521(10) . ?
C15 C16 1.386(12) . ?
C15 C14 1.392(11) . ?
C8 C9 1.368(11) . ?
C8 C7 1.507(10) . ?
C10 C11 1.377(11) . ?
C10 C9 1.411(11) . ?
C16 C17 1.387(12) . ?
C20 C21 1.390(12) . ?
C20 C25 1.399(11) . ?
C20 C19 1.524(11) . ?
C14 C26 1.413(11) . ?
C14 C13 1.515(11) . ?
C22 C21 1.375(11) . ?
C22 C23 1.382(11) . ?
C28 C2 1.393(11) . ?
C12 C11 1.384(10) . ?
C12 C13 1.520(11) . ?
C25 C24 1.382(11) . ?
C18 C26 1.384(11) . ?
C18 C17 1.404(12) . ?
C18 C19 1.498(11) . ?
C23 C24 1.387(11) . ?
C24 C1 1.509(11) 7_545 ?
C1S Cl23 1.45(3) . ?
C1S Cl12 1.64(2) . ?
C1S Cl4 1.66(2) . ?
C1S Cl2 1.724(13) . ?
C1S Cl3 1.744(12) . ?
C1S Cl14 1.77(2) . ?
C1S Cl22 1.79(4) . ?
C1S Cl1 1.791(15) . ?
C1S Cl13 1.83(4) . ?
C1S Cl21 1.91(7) . ?
C1S Cl24 2.00(10) . ?
C1S Cl11 1.94(5) . ?
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
C1 C2 C28 C6 175.8(7) . . . . ?
C2 C28 C6 C7 -173.9(7) . . . . ?
C28 C6 C7 C8 144.4(8) . . . . ?
C6 C7 C8 C27 -72.6(9) . . . . ?
C7 C8 C27 C12 177.9(7) . . . . ?
C8 C27 C12 C13 -177.9(7) . . . . ?
C27 C12 C13 C14 136.1(8) . . . . ?
C12 C13 C14 C26 -92.1(9) . . . . ?
C13 C14 C26 C18 -179.3(7) . . . . ?
C14 C26 C18 C19 173.6(8) . . . . ?
C26 C18 C19 C20 -95.5(10) . . . . ?
C18 C19 C20 C25 174.9(8) . . . . ?
C19 C20 C25 C24 175.8(8) . . . . ?
C20 C25 C24 C1 180.0(7) . . . 7_545 ?
C20 C25 C24 C1 180.0(7) . . . 7_545 ?
C25 C24 C1 C2 -92.8(10) . . 7_545 7_545 ?
C24 C1 C2 C28 165.3(7) . 7_545 7_545 7_545 ?
C1 C2 C28 C6 -175.8(7) 7_545 7_545 7_545 7_545 ?
