#------------------------------------------------------------------------------
#$Date: 2020-02-04 05:11:06 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/39/4133958.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_4133958
loop_
_publ_author_name
'Della Sala, Paolo'
'Del Regno, Rocco'
'Talotta, Carmen'
'Capobianco, Amedeo'
'Hickey, Neal'
'Geremia, Silvano'
'De Rosa, Margherita'
'Spinella, Aldo'
'Soriente, Annunziata'
'Neri, Placido'
'Gaeta, Carmine'
_publ_section_title
;
 Prismarenes: A New Class of Macrocyclic Hosts Obtained by Templation in a
 Thermodynamically Controlled Synthesis.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1752
_journal_page_last               1756
_journal_paper_doi               10.1021/jacs.9b12216
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C65  H60  O10, (C H2  Cl2)'
_chemical_formula_sum            'C66 H62 Cl2 O10'
_chemical_formula_weight         1086.05
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-09-02T10:47:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-09-02 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.210(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.397(2)
_cell_length_b                   12.1790(11)
_cell_length_c                   16.2740(18)
_cell_measurement_reflns_used    21936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      1.53
_cell_measurement_wavelength     0.7
_cell_volume                     5201.2(8)
_computing_cell_refinement       'XDS (Kabasch, 2010)'
_computing_data_collection       'Eletrta XRD1 data Collection SW'
_computing_data_reduction        XDS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.027
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49253
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.816
_diffrn_reflns_theta_min         1.529
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0717P)²+5.9379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0
_reflns_number_gt                5793
_reflns_number_total             7601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12216_si_004.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4133958--4133962.cif.'
_cod_original_cell_volume        5201.2(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133958
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.996
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1A C 0.45294(6) 0.98708(11) 0.76077(9) 0.0220(3) Uani 1 1 d . . .
C1B C 0.29686(5) 0.69750(11) 0.68958(10) 0.0221(3) Uani 1 1 d . . .
C1C C 0.42725(6) 0.32669(11) 0.73828(9) 0.0220(3) Uani 1 1 d . . .
C2A C 0.45027(6) 0.93446(12) 0.83529(9) 0.0239(3) Uani 1 1 d . . .
C2B C 0.27981(5) 0.66376(12) 0.76277(10) 0.0239(3) Uani 1 1 d . . .
C2C C 0.42039(6) 0.31049(12) 0.82024(9) 0.0234(3) Uani 1 1 d . . .
C3A C 0.40729(6) 0.87207(12) 0.85047(10) 0.0252(3) Uani 1 1 d . . .
H3A H 0.4057 0.8394 0.9031 0.03 Uiso 1 1 calc R U .
C3B C 0.29123(6) 0.55832(12) 0.79528(10) 0.0251(3) Uani 1 1 d . . .
H3B H 0.2787 0.5364 0.8454 0.03 Uiso 1 1 calc R U .
C3C C 0.46130(6) 0.31463(13) 0.88343(10) 0.0251(3) Uani 1 1 d . . .
H3C H 0.4548 0.3074 0.9395 0.03 Uiso 1 1 calc R U .
C4A C 0.36782(6) 0.85843(12) 0.78959(10) 0.0242(3) Uani 1 1 d . . .
H4A H 0.3392 0.8156 0.8006 0.029 Uiso 1 1 calc R U .
C4B C 0.32022(6) 0.48730(12) 0.75501(10) 0.0236(3) Uani 1 1 d . . .
H4B H 0.3286 0.4175 0.7789 0.028 Uiso 1 1 calc R U .
C4C C 0.51017(6) 0.32883(12) 0.86523(9) 0.0242(3) Uani 1 1 d . . .
H4C H 0.5371 0.3358 0.9087 0.029 Uiso 1 1 calc R U .
C5A C 0.36860(5) 0.90658(11) 0.71060(9) 0.0216(3) Uani 1 1 d . . .
C5B C 0.33808(5) 0.51503(12) 0.67881(9) 0.0212(3) Uani 1 1 d . . .
C5C C 0.52100(6) 0.33322(11) 0.78187(9) 0.0216(3) Uani 1 1 d . . .
C6A C 0.41088(5) 0.97647(11) 0.69810(9) 0.0215(3) Uani 1 1 d . . .
C6B C 0.32489(5) 0.62138(12) 0.64495(9) 0.0218(3) Uani 1 1 d . . .
C7A C 0.40870(6) 1.03434(12) 0.62243(10) 0.0246(3) Uani 1 1 d . . .
H7A H 0.4355 1.0833 0.6132 0.03 Uiso 1 1 calc R U .
C7B C 0.33732(6) 0.64478(12) 0.56453(10) 0.0255(3) Uani 1 1 d . . .
H7B H 0.3304 0.7156 0.5416 0.031 Uiso 1 1 calc R U .
C8A C 0.36894(6) 1.02143(12) 0.56238(10) 0.0249(3) Uani 1 1 d . . .
H8A H 0.3682 1.0623 0.5125 0.03 Uiso 1 1 calc R U .
C8B C 0.35925(6) 0.56684(13) 0.51912(10) 0.0269(3) Uani 1 1 d . . .
H8B H 0.3654 0.5827 0.4639 0.032 Uiso 1 1 calc R U .
C9A C 0.32881(5) 0.94787(12) 0.57353(10) 0.0232(3) Uani 1 1 d . . .
C9B C 0.37280(6) 0.46271(12) 0.55373(10) 0.0249(3) Uani 1 1 d . . .
C10A C 0.32824(5) 0.88906(11) 0.64589(10) 0.0216(3) Uani 1 1 d . . .
C10B C 0.36512(5) 0.43711(12) 0.63401(9) 0.0219(3) Uani 1 1 d . . .
C11A C 0.28380(5) 0.81201(12) 0.65634(10) 0.0239(3) Uani 1 1 d . . .
H11A H 0.2617 0.8478 0.6939 0.029 Uiso 1 1 calc R U .
H11B H 0.2634 0.8041 0.6019 0.029 Uiso 1 1 calc R U .
C11B C 0.38164(6) 0.32586(12) 0.67192(9) 0.0228(3) Uani 1 1 d . . .
H11C H 0.3522 0.2935 0.6963 0.027 Uiso 1 1 calc R U .
H11D H 0.3897 0.2766 0.6267 0.027 Uiso 1 1 calc R U .
C11E C 0.5 1.05570(16) 0.75 0.0223(4) Uani 1 2 d S T P
H11E H 0.4926 1.1036 0.701 0.027 Uiso 0.5 1 calc R U P
H11F H 0.5074 1.1036 0.799 0.027 Uiso 0.5 1 calc R U P
C12A C 0.50073(8) 0.86984(15) 0.95648(11) 0.0361(4) Uani 1 1 d . . .
H12A H 0.4733 0.8692 0.9925 0.054 Uiso 1 1 calc R U .
H12B H 0.5331 0.8866 0.9893 0.054 Uiso 1 1 calc R U .
H12C H 0.5029 0.7977 0.9305 0.054 Uiso 1 1 calc R U .
C12B C 0.23945(6) 0.70931(14) 0.88299(11) 0.0296(3) Uani 1 1 d . . .
H12D H 0.2171 0.6449 0.878 0.044 Uiso 1 1 calc R U .
H12E H 0.2217 0.7706 0.9064 0.044 Uiso 1 1 calc R U .
H12F H 0.2705 0.6919 0.9193 0.044 Uiso 1 1 calc R U .
C12C C 0.36182(7) 0.18135(15) 0.86219(14) 0.0400(4) Uani 1 1 d . . .
H12G H 0.3658 0.1356 0.8138 0.06 Uiso 1 1 calc R U .
H12H H 0.3269 0.175 0.8767 0.06 Uiso 1 1 calc R U .
H12I H 0.3857 0.1567 0.9088 0.06 Uiso 1 1 calc R U .
C13A C 0.28314(7) 1.01153(14) 0.44751(10) 0.0304(3) Uani 1 1 d . . .
H13A H 0.2842 1.0857 0.471 0.046 Uiso 1 1 calc R U .
H13B H 0.2504 1 0.4142 0.046 Uiso 1 1 calc R U .
H13C H 0.3108 1.0029 0.4125 0.046 Uiso 1 1 calc R U .
C13B C 0.41755(8) 0.41710(15) 0.43783(11) 0.0356(4) Uani 1 1 d . . .
H13D H 0.3924 0.447 0.395 0.053 Uiso 1 1 calc R U .
H13E H 0.4349 0.3545 0.4154 0.053 Uiso 1 1 calc R U .
H13F H 0.4426 0.4739 0.4558 0.053 Uiso 1 1 calc R U .
O1A O 0.49038(5) 0.95063(10) 0.89471(7) 0.0313(3) Uani 1 1 d . . .
O1B O 0.25258(4) 0.73899(9) 0.80368(8) 0.0287(2) Uani 1 1 d . . .
O1C O 0.37218(4) 0.29259(9) 0.84376(7) 0.0265(2) Uani 1 1 d . . .
O2A O 0.28898(4) 0.93279(10) 0.51275(7) 0.0298(3) Uani 1 1 d . . .
O2B O 0.39250(5) 0.38187(9) 0.50665(7) 0.0286(2) Uani 1 1 d . . .
C1 C 0.4797(3) 0.6610(10) 0.7509(4) 0.155(6) Uani 0.5 1 d . . P
H1A H 0.4709 0.6049 0.791 0.186 Uiso 0.5 1 calc R U P
H1B H 0.4692 0.7335 0.7708 0.186 Uiso 0.5 1 calc R U P
Cl1 Cl 0.53730(7) 0.64759(18) 0.79692(15) 0.0850(5) Uani 0.5 1 d . . P
Cl2 Cl 0.46663(5) 0.62065(11) 0.65466(11) 0.0557(3) Uani 0.5 1 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 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1491 0.1597 '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
C2A C1A C6A 118.37(13) . .
C2A C1A C11E 118.41(12) . .
C6A C1A C11E 123.21(12) . .
C2B C1B C6B 118.64(13) . .
C2B C1B C11A 119.79(13) . .
C6B C1B C11A 121.51(13) . .
C2C C1C C5C 117.05(13) . 2_656
C2C C1C C11B 120.43(13) . .
C5C C1C C11B 122.24(13) 2_656 .
O1A C2A C1A 116.41(13) . .
O1A C2A C3A 121.98(14) . .
C1A C2A C3A 121.53(14) . .
O1B C2B C1B 117.01(13) . .
O1B C2B C3B 121.71(14) . .
C1B C2B C3B 121.25(14) . .
C1C C2C O1C 120.68(13) . .
C1C C2C C3C 122.00(14) . .
O1C C2C C3C 117.29(13) . .
C4A C3A C2A 120.20(14) . .
C4A C3A H3A 119.9 . .
C2A C3A H3A 119.9 . .
C4B C3B C2B 120.29(14) . .
C4B C3B H3B 119.9 . .
C2B C3B H3B 119.9 . .
C4C C3C C2C 120.91(14) . .
C4C C3C H3C 119.5 . .
C2C C3C H3C 119.5 . .
C3A C4A C5A 121.52(14) . .
C3A C4A H4A 119.2 . .
C5A C4A H4A 119.2 . .
C3B C4B C5B 121.71(14) . .
C3B C4B H4B 119.1 . .
C5B C4B H4B 119.1 . .
C3C C4C C5C 120.36(14) . .
C3C C4C H4C 119.8 . .
C5C C4C H4C 119.8 . .
C4A C5A C10A 121.60(13) . .
C4A C5A C6A 117.54(14) . .
C10A C5A C6A 120.84(13) . .
C4B C5B C10B 121.29(13) . .
C4B C5B C6B 117.52(13) . .
C10B C5B C6B 121.04(13) . .
C4C C5C C5C 118.16(17) . 2_656
C4C C5C C1C 120.67(13) . 2_656
C5C C5C C1C 120.87(17) 2_656 2_656
C7A C6A C1A 122.08(13) . .
C7A C6A C5A 117.38(13) . .
C1A C6A C5A 120.54(13) . .
C7B C6B C1B 121.59(13) . .
C7B C6B C5B 117.82(13) . .
C1B C6B C5B 120.44(14) . .
C8A C7A C6A 121.47(13) . .
C8A C7A H7A 119.3 . .
C6A C7A H7A 119.3 . .
C8B C7B C6B 120.96(14) . .
C8B C7B H7B 119.5 . .
C6B C7B H7B 119.5 . .
C7A C8A C9A 120.69(14) . .
C7A C8A H8A 119.7 . .
C9A C8A H8A 119.7 . .
C7B C8B C9B 120.60(15) . .
C7B C8B H8B 119.7 . .
C9B C8B H8B 119.7 . .
O2A C9A C10A 117.79(13) . .
O2A C9A C8A 121.14(14) . .
C10A C9A C8A 121.06(14) . .
C10B C9B O2B 117.80(13) . .
C10B C9B C8B 121.46(14) . .
O2B C9B C8B 120.70(14) . .
C9A C10A C5A 118.34(13) . .
C9A C10A C11A 119.60(13) . .
C5A C10A C11A 121.99(13) . .
C9B C10B C5B 117.67(13) . .
C9B C10B C11B 121.11(13) . .
C5B C10B C11B 121.08(13) . .
C1B C11A C10A 117.12(12) . .
C1B C11A H11A 108 . .
C10A C11A H11A 108 . .
C1B C11A H11B 108 . .
C10A C11A H11B 108 . .
H11A C11A H11B 107.3 . .
C1C C11B C10B 116.54(12) . .
C1C C11B H11C 108.2 . .
C10B C11B H11C 108.2 . .
C1C C11B H11D 108.2 . .
C10B C11B H11D 108.2 . .
H11C C11B H11D 107.3 . .
C1A C11E C1A 113.44(17) 2_656 .
C1A C11E H11E 108.9 2_656 .
C1A C11E H11E 108.9 . .
C1A C11E H11F 108.9 2_656 .
C1A C11E H11F 108.9 . .
H11E C11E H11F 107.7 . .
O1A C12A H12A 109.5 . .
O1A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
O1A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
O1B C12B H12D 109.5 . .
O1B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
O1B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
O1C C12C H12G 109.5 . .
O1C C12C H12H 109.5 . .
H12G C12C H12H 109.5 . .
O1C C12C H12I 109.5 . .
H12G C12C H12I 109.5 . .
H12H C12C H12I 109.5 . .
O2A C13A H13A 109.5 . .
O2A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
O2A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
O2B C13B H13D 109.5 . .
O2B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
O2B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C2A O1A C12A 118.56(13) . .
C2B O1B C12B 117.46(12) . .
C2C O1C C12C 114.33(12) . .
C9A O2A C13A 117.27(12) . .
C9B O2B C13B 117.04(12) . .
Cl1 C1 C1 113.1(10) 2_656 2_656
Cl1 C1 Cl1 139.1(6) 2_656 .
C1 C1 Cl1 29.4(4) 2_656 .
Cl1 C1 Cl2 19.3(3) 2_656 .
C1 C1 Cl2 94.6(8) 2_656 .
Cl1 C1 Cl2 119.8(4) . .
Cl1 C1 Cl2 151.5(8) 2_656 2_656
C1 C1 Cl2 53.6(5) 2_656 2_656
Cl1 C1 Cl2 24.41(15) . 2_656
Cl2 C1 Cl2 134.8(4) . 2_656
Cl1 C1 H1A 109 2_656 .
C1 C1 H1A 109 2_656 .
Cl1 C1 H1A 84.4 . .
Cl2 C1 H1A 112.5 . .
Cl2 C1 H1A 61.9 2_656 .
Cl1 C1 H1B 109 2_656 .
C1 C1 H1B 109 2_656 .
Cl1 C1 H1B 102.7 . .
Cl2 C1 H1B 122.8 . .
Cl2 C1 H1B 99.5 2_656 .
H1A C1 H1B 107.8 . .
Cl2 Cl1 C1 141.3(5) 2_656 2_656
Cl2 Cl1 C1 104.9(4) 2_656 .
C1 Cl1 C1 37.4(8) 2_656 .
Cl2 Cl1 Cl1 114.4(2) 2_656 2_656
C1 Cl1 Cl1 26.9(4) 2_656 2_656
C1 Cl1 Cl1 14.0(2) . 2_656
Cl1 Cl2 C1 19.4(3) 2_656 .
Cl1 Cl2 C1 50.7(3) 2_656 2_656
C1 Cl2 C1 31.8(5) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.380(2) .
C1A C6A 1.430(2) .
C1A C11E 1.5229(18) .
C1B C2B 1.381(2) .
C1B C6B 1.432(2) .
C1B C11A 1.522(2) .
C1C C2C 1.380(2) .
C1C C5C 1.441(2) 2_656
C1C C11B 1.528(2) .
C2A O1A 1.3686(19) .
C2A C3A 1.409(2) .
C2B O1B 1.3795(18) .
C2B C3B 1.409(2) .
C2C O1C 1.3853(18) .
C2C C3C 1.409(2) .
C3A C4A 1.368(2) .
C3A H3A 0.95 .
C3B C4B 1.368(2) .
C3B H3B 0.95 .
C3C C4C 1.366(2) .
C3C H3C 0.95 .
C4A C5A 1.415(2) .
C4A H4A 0.95 .
C4B C5B 1.414(2) .
C4B H4B 0.95 .
C4C C5C 1.417(2) .
C4C H4C 0.95 .
C5A C10A 1.431(2) .
C5A C6A 1.435(2) .
C5B C10B 1.433(2) .
C5B C6B 1.4356(19) .
C5C C5C 1.434(3) 2_656
C5C C1C 1.441(2) 2_656
C6A C7A 1.415(2) .
C6B C7B 1.412(2) .
C7A C8A 1.364(2) .
C7A H7A 0.95 .
C7B C8B 1.369(2) .
C7B H7B 0.95 .
C8A C9A 1.414(2) .
C8A H8A 0.95 .
C8B C9B 1.418(2) .
C8B H8B 0.95 .
C9A O2A 1.3757(18) .
C9A C10A 1.380(2) .
C9B C10B 1.379(2) .
C9B O2B 1.3831(18) .
C10A C11A 1.526(2) .
C10B C11B 1.532(2) .
C11A H11A 0.99 .
C11A H11B 0.99 .
C11B H11C 0.99 .
C11B H11D 0.99 .
C11E C1A 1.5229(18) 2_656
C11E H11E 0.99 .
C11E H11F 0.99 .
C12A O1A 1.412(2) .
C12A H12A 0.98 .
C12A H12B 0.98 .
C12A H12C 0.98 .
C12B O1B 1.419(2) .
C12B H12D 0.98 .
C12B H12E 0.98 .
C12B H12F 0.98 .
C12C O1C 1.421(2) .
C12C H12G 0.98 .
C12C H12H 0.98 .
C12C H12I 0.98 .
C13A O2A 1.4266(19) .
C13A H13A 0.98 .
C13A H13B 0.98 .
C13A H13C 0.98 .
C13B O2B 1.427(2) .
C13B H13D 0.98 .
C13B H13E 0.98 .
C13B H13F 0.98 .
C1 Cl1 0.871(6) 2_656
C1 C1 1.077(15) 2_656
C1 Cl1 1.629(7) .
C1 Cl2 1.643(6) .
C1 Cl2 2.035(7) 2_656
C1 H1A 0.99 .
C1 H1B 0.99 .
Cl1 Cl2 0.870(2) 2_656
Cl1 C1 0.871(6) 2_656
Cl1 Cl1 2.358(4) 2_656
Cl2 Cl1 0.870(2) 2_656
Cl2 C1 2.035(7) 2_656
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
C6A C1A C2A O1A -177.30(13) . .
C11E C1A C2A O1A 1.3(2) . .
C6A C1A C2A C3A -0.4(2) . .
C11E C1A C2A C3A 178.23(14) . .
C6B C1B C2B O1B -179.46(13) . .
C11A C1B C2B O1B -2.0(2) . .
C6B C1B C2B C3B 2.5(2) . .
C11A C1B C2B C3B -179.99(14) . .
C5C C1C C2C O1C -173.67(13) 2_656 .
C11B C1C C2C O1C 0.4(2) . .
C5C C1C C2C C3C 8.3(2) 2_656 .
C11B C1C C2C C3C -177.68(13) . .
O1A C2A C3A C4A 179.56(14) . .
C1A C2A C3A C4A 2.8(2) . .
O1B C2B C3B C4B -177.12(14) . .
C1B C2B C3B C4B 0.8(2) . .
C1C C2C C3C C4C -3.8(2) . .
O1C C2C C3C C4C 178.12(14) . .
C2A C3A C4A C5A -0.5(2) . .
C2B C3B C4B C5B -2.3(2) . .
C2C C3C C4C C5C -3.7(2) . .
C3A C4A C5A C10A 177.64(14) . .
C3A C4A C5A C6A -4.0(2) . .
C3B C4B C5B C10B -175.20(14) . .
C3B C4B C5B C6B 0.3(2) . .
C3C C4C C5C C5C 6.01(17) . 2_656
C3C C4C C5C C1C -167.86(14) . 2_656
C2A C1A C6A C7A 175.04(14) . .
C11E C1A C6A C7A -3.5(2) . .
C2A C1A C6A C5A -4.3(2) . .
C11E C1A C6A C5A 177.17(13) . .
C4A C5A C6A C7A -172.94(13) . .
C10A C5A C6A C7A 5.4(2) . .
C4A C5A C6A C1A 6.4(2) . .
C10A C5A C6A C1A -175.24(13) . .
C2B C1B C6B C7B 171.07(14) . .
C11A C1B C6B C7B -6.4(2) . .
C2B C1B C6B C5B -4.5(2) . .
C11A C1B C6B C5B 178.10(13) . .
C4B C5B C6B C7B -172.64(14) . .
C10B C5B C6B C7B 2.9(2) . .
C4B C5B C6B C1B 3.1(2) . .
C10B C5B C6B C1B 178.59(13) . .
C1A C6A C7A C8A 178.39(14) . .
C5A C6A C7A C8A -2.3(2) . .
C1B C6B C7B C8B -172.90(14) . .
C5B C6B C7B C8B 2.7(2) . .
C6A C7A C8A C9A -1.1(2) . .
C6B C7B C8B C9B -3.8(2) . .
C7A C8A C9A O2A -178.83(14) . .
C7A C8A C9A C10A 1.4(2) . .
C7B C8B C9B C10B -1.0(2) . .
C7B C8B C9B O2B 176.61(15) . .
O2A C9A C10A C5A -178.06(13) . .
C8A C9A C10A C5A 1.7(2) . .
O2A C9A C10A C11A -0.9(2) . .
C8A C9A C10A C11A 178.87(13) . .
C4A C5A C10A C9A 173.12(14) . .
C6A C5A C10A C9A -5.2(2) . .
C4A C5A C10A C11A -3.9(2) . .
C6A C5A C10A C11A 177.75(13) . .
O2B C9B C10B C5B -171.25(13) . .
C8B C9B C10B C5B 6.4(2) . .
O2B C9B C10B C11B 4.6(2) . .
C8B C9B C10B C11B -177.78(14) . .
C4B C5B C10B C9B 168.01(14) . .
C6B C5B C10B C9B -7.4(2) . .
C4B C5B C10B C11B -7.8(2) . .
C6B C5B C10B C11B 176.81(13) . .
C2B C1B C11A C10A 119.38(16) . .
C6B C1B C11A C10A -63.20(19) . .
C9A C10A C11A C1B 133.31(15) . .
C5A C10A C11A C1B -49.7(2) . .
C2C C1C C11B C10B 107.20(16) . .
C5C C1C C11B C10B -79.08(17) 2_656 .
C9B C10B C11B C1C 109.19(16) . .
C5B C10B C11B C1C -75.12(18) . .
C2A C1A C11E C1A 73.95(12) . 2_656
C6A C1A C11E C1A -107.48(14) . 2_656
C1A C2A O1A C12A -154.86(15) . .
C3A C2A O1A C12A 28.3(2) . .
C1B C2B O1B C12B -173.61(14) . .
C3B C2B O1B C12B 4.4(2) . .
C1C C2C O1C C12C 103.19(18) . .
C3C C2C O1C C12C -78.67(18) . .
C10A C9A O2A C13A 165.18(14) . .
C8A C9A O2A C13A -14.6(2) . .
C10B C9B O2B C13B -157.42(15) . .
C8B C9B O2B C13B 24.9(2) . .
Cl1 C1 Cl1 Cl2 -134.6(18) 2_656 2_656
C1 C1 Cl1 Cl2 -168.9(10) 2_656 2_656
Cl2 C1 Cl1 Cl2 -134.7(8) . 2_656
Cl1 C1 Cl1 C1 34(3) 2_656 2_656
Cl2 C1 Cl1 C1 34.2(17) . 2_656
Cl2 C1 Cl1 C1 168.9(10) 2_656 2_656
C1 C1 Cl1 Cl1 -34(3) 2_656 2_656
Cl2 C1 Cl1 Cl1 -0.1(11) . 2_656
Cl2 C1 Cl1 Cl1 134.6(18) 2_656 2_656
C1 C1 Cl2 Cl1 -164.0(16) 2_656 2_656
Cl1 C1 Cl2 Cl1 180(2) . 2_656
Cl2 C1 Cl2 Cl1 155(2) 2_656 2_656
Cl1 C1 Cl2 C1 164.0(16) 2_656 2_656
Cl1 C1 Cl2 C1 -16.1(7) . 2_656
Cl2 C1 Cl2 C1 -40.5(9) 2_656 2_656
