#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:15:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243201.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_7243201
loop_
_publ_author_name
'Tominaga, Masahide'
'Fujimaru, Kousuke'
'Hyodo, Tadashi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Selective alkane co-inclusion by methylene- and adamantane-bridged
 macrocycle with biphenyl units
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5157
_journal_page_last               5163
_journal_paper_doi               10.1039/D1CE00722J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C78 H80 Cl8 O4'
_chemical_formula_weight         1365.02
_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_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.417(3)
_cell_angle_beta                 103.463(3)
_cell_angle_gamma                93.348(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2380(6)
_cell_length_b                   11.9538(7)
_cell_length_c                   14.5269(9)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     1691.08(18)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23869
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.625
_diffrn_reflns_theta_min         3.193
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.442
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.921
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0780
_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)+(0.0962P)²+5.8938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5622
_reflns_number_total             6679
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00722j2.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 7243198--7243201.cif.'
_cod_database_code               7243201
_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   0.576
_shelx_estimated_absorpt_t_max   0.725
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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9633(4) 0.6843(3) 0.1269(3) 0.0232(7) Uani 1 1 d . . . . .
C2 C 1.0831(4) 0.6446(3) 0.0862(3) 0.0307(9) Uani 1 1 d . . . . .
H2A H 1.130485 0.591798 0.124446 0.037 Uiso 1 1 calc R U . . .
H2AB H 1.049064 0.602851 0.018509 0.037 Uiso 1 1 calc R U . . .
C3 C 1.1819(4) 0.7476(3) 0.0900(3) 0.0346(9) Uani 1 1 d . . . . .
H3 H 1.258962 0.720609 0.063626 0.042 Uiso 1 1 calc R U . . .
C4 C 1.2354(4) 0.8101(3) 0.1954(3) 0.0306(9) Uani 1 1 d . . . . .
H4A H 1.302969 0.874480 0.199112 0.037 Uiso 1 1 calc R U . . .
H4AB H 1.280463 0.756911 0.234393 0.037 Uiso 1 1 calc R U . . .
C5 C 1.1188(4) 0.8562(3) 0.2373(3) 0.0237(7) Uani 1 1 d . . . . .
C6 C 1.0454(4) 0.9353(3) 0.1738(3) 0.0272(8) Uani 1 1 d . . . . .
H6A H 0.969590 0.964045 0.199527 0.033 Uiso 1 1 calc R U . . .
H6AB H 1.108770 1.001867 0.175451 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9914(4) 0.8696(3) 0.0694(3) 0.0307(9) Uani 1 1 d . . . . .
H7 H 0.943283 0.921411 0.029190 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8930(4) 0.7658(3) 0.0659(3) 0.0272(8) Uani 1 1 d . . . . .
H8A H 0.815409 0.792318 0.090490 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.858055 0.724571 -0.001864 0.033 Uiso 1 1 calc R U . . .
C9 C 1.1087(5) 0.8285(4) 0.0294(3) 0.0379(10) Uani 1 1 d . . . . .
H9A H 1.172488 0.894826 0.031138 0.046 Uiso 1 1 calc R U . . .
H9AB H 1.074668 0.787934 -0.038670 0.046 Uiso 1 1 calc R U . . .
C10 C 1.0174(4) 0.7532(3) 0.2318(3) 0.0234(7) Uani 1 1 d . . . . .
H10A H 0.940627 0.780952 0.256916 0.028 Uiso 1 1 calc R U . . .
H10B H 1.061962 0.702305 0.273353 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8699(4) 0.5804(3) 0.1276(3) 0.0239(7) Uani 1 1 d . . . . .
C12 C 0.9101(4) 0.5077(3) 0.1916(3) 0.0326(9) Uani 1 1 d . . . . .
H12 H 0.997918 0.522858 0.233838 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8267(4) 0.4143(3) 0.1958(3) 0.0320(9) Uani 1 1 d . . . . .
H13 H 0.857668 0.367302 0.240942 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6974(4) 0.3888(3) 0.1341(3) 0.0256(8) Uani 1 1 d . . . . .
C15 C 0.6579(4) 0.4582(3) 0.0678(3) 0.0250(7) Uani 1 1 d . . . . .
H15 H 0.571686 0.440890 0.023481 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7418(4) 0.5521(3) 0.0647(3) 0.0237(7) Uani 1 1 d . . . . .
H16 H 0.711309 0.598290 0.018848 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6071(4) 0.2890(3) 0.1391(3) 0.0249(8) Uani 1 1 d . . . . .
C18 C 0.6494(4) 0.1795(3) 0.1297(3) 0.0252(8) Uani 1 1 d . . . . .
H18 H 0.737623 0.170019 0.121211 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5671(4) 0.0836(3) 0.1323(3) 0.0252(8) Uani 1 1 d . . . . .
C20 C 0.4397(4) 0.1005(3) 0.1463(3) 0.0292(8) Uani 1 1 d . . . . .
H20 H 0.381552 0.036381 0.148031 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3947(4) 0.2082(3) 0.1580(3) 0.0295(8) Uani 1 1 d . . . . .
H21 H 0.307655 0.217581 0.168795 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4780(4) 0.3025(3) 0.1537(3) 0.0280(8) Uani 1 1 d . . . . .
C23 C 0.3296(5) 0.4342(4) 0.2036(3) 0.0372(10) Uani 1 1 d . . . . .
H23A H 0.247335 0.394345 0.157444 0.056 Uiso 1 1 calc R U . . .
H23B H 0.322086 0.516619 0.215900 0.056 Uiso 1 1 calc R U . . .
H23C H 0.341190 0.406648 0.264303 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6131(5) -0.0346(3) 0.1145(3) 0.0307(9) Uani 1 1 d . . . . .
H24A H 0.552596 -0.079817 0.054231 0.037 Uiso 1 1 calc R U . . .
H24B H 0.705008 -0.027210 0.103873 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6159(4) -0.1006(3) 0.1942(3) 0.0243(7) Uani 1 1 d . . . . .
C26 C 0.6587(4) -0.0476(3) 0.2911(3) 0.0251(8) Uani 1 1 d . . . . .
H26 H 0.680748 0.032969 0.307203 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6705(4) -0.1083(3) 0.3652(3) 0.0236(7) Uani 1 1 d . . . . .
C28 C 0.6395(4) -0.2281(3) 0.3401(3) 0.0257(8) Uani 1 1 d . . . . .
C29 C 0.5948(4) -0.2822(3) 0.2440(3) 0.0265(8) Uani 1 1 d . . . . .
H29 H 0.572262 -0.362778 0.227358 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5831(4) -0.2187(3) 0.1724(3) 0.0252(8) Uani 1 1 d . . . . .
H30 H 0.551911 -0.256598 0.106661 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6532(7) -0.4074(4) 0.3918(4) 0.0529(14) Uani 1 1 d . . . . .
H31A H 0.562425 -0.440398 0.354294 0.079 Uiso 1 1 calc R U . . .
H31B H 0.675947 -0.436874 0.451678 0.079 Uiso 1 1 calc R U . . .
H31C H 0.718753 -0.428356 0.353808 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7218(4) -0.0462(3) 0.4668(3) 0.0242(7) Uani 1 1 d . . . . .
C33 C 0.8369(4) 0.0309(4) 0.4915(3) 0.0336(9) Uani 1 1 d . . . . .
H33 H 0.881851 0.042176 0.443048 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8880(4) 0.0920(4) 0.5853(3) 0.0336(9) Uani 1 1 d . . . . .
H34 H 0.966855 0.144285 0.599510 0.040 Uiso 1 1 calc R U . . .
C35 C 0.8262(4) 0.0784(3) 0.6588(3) 0.0239(7) Uani 1 1 d . . . . .
C36 C 0.7098(4) 0.0013(3) 0.6332(3) 0.0318(9) Uani 1 1 d . . . . .
H36 H 0.664231 -0.009755 0.681368 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6592(4) -0.0593(3) 0.5400(3) 0.0323(9) Uani 1 1 d . . . . .
H37 H 0.579847 -0.111045 0.525549 0.039 Uiso 1 1 calc R U . . .
O1 O 0.4425(3) 0.4124(2) 0.1649(2) 0.0334(6) Uani 1 1 d . . . . .
O2 O 0.6569(3) -0.2852(2) 0.4149(2) 0.0352(7) Uani 1 1 d . . . . .
C1A C 0.3548(5) -0.2868(4) 0.4798(3) 0.0443(11) Uani 1 1 d . . . . .
H1AA H 0.432169 -0.280328 0.450263 0.053 Uiso 1 1 calc R U . . .
H1AB H 0.304362 -0.219576 0.471929 0.053 Uiso 1 1 calc R U . . .
Cl1A Cl 0.24836(14) -0.41188(10) 0.41811(8) 0.0493(3) Uani 1 1 d . . . . .
Cl2A Cl 0.41592(16) -0.28442(12) 0.60244(9) 0.0605(4) Uani 1 1 d . . . . .
C1B C 0.9179(9) -0.2253(6) 0.6098(5) 0.078(2) Uani 1 1 d . . . . .
H1BA H 0.966696 -0.147457 0.628401 0.093 Uiso 1 1 calc R U . . .
H1BB H 0.830198 -0.221601 0.564581 0.093 Uiso 1 1 calc R U . . .
Cl1B Cl 1.0109(2) -0.31620(16) 0.55010(13) 0.0786(5) Uani 1 1 d . . . . .
Cl2B Cl 0.8884(3) -0.26387(18) 0.7089(2) 0.1168(10) 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C11 C1 C8 113.3(3) . . ?
C11 C1 C2 109.7(3) . . ?
C8 C1 C2 107.9(3) . . ?
C11 C1 C10 109.1(3) . . ?
C8 C1 C10 107.4(3) . . ?
C2 C1 C10 109.4(3) . . ?
C3 C2 C1 110.4(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2AB 109.6 . . ?
C1 C2 H2AB 109.6 . . ?
H2A C2 H2AB 108.1 . . ?
C2 C3 C4 108.9(3) . . ?
C2 C3 C9 109.5(4) . . ?
C4 C3 C9 110.0(3) . . ?
C2 C3 H3 109.5 . . ?
C4 C3 H3 109.5 . . ?
C9 C3 H3 109.5 . . ?
C3 C4 C5 110.7(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4AB 109.5 . . ?
C5 C4 H4AB 109.5 . . ?
H4A C4 H4AB 108.1 . . ?
C35 C5 C10 111.3(3) 2_766 . ?
C35 C5 C6 110.2(3) 2_766 . ?
C10 C5 C6 108.0(3) . . ?
C35 C5 C4 110.2(3) 2_766 . ?
C10 C5 C4 107.8(3) . . ?
C6 C5 C4 109.2(3) . . ?
C7 C6 C5 110.0(3) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6AB 109.7 . . ?
C5 C6 H6AB 109.7 . . ?
H6A C6 H6AB 108.2 . . ?
C9 C7 C6 109.4(3) . . ?
C9 C7 C8 109.2(3) . . ?
C6 C7 C8 110.2(3) . . ?
C9 C7 H7 109.3 . . ?
C6 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C1 C8 C7 110.9(3) . . ?
C1 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C1 C8 H8AB 109.5 . . ?
C7 C8 H8AB 109.5 . . ?
H8A C8 H8AB 108.0 . . ?
C7 C9 C3 109.6(3) . . ?
C7 C9 H9A 109.8 . . ?
C3 C9 H9A 109.8 . . ?
C7 C9 H9AB 109.8 . . ?
C3 C9 H9AB 109.8 . . ?
H9A C9 H9AB 108.2 . . ?
C5 C10 C1 111.9(3) . . ?
C5 C10 H10A 109.2 . . ?
C1 C10 H10A 109.2 . . ?
C5 C10 H10B 109.2 . . ?
C1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C16 116.5(3) . . ?
C12 C11 C1 120.9(3) . . ?
C16 C11 C1 122.6(3) . . ?
C13 C12 C11 122.5(4) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C17 121.8(3) . . ?
C13 C14 C17 120.4(3) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C22 118.3(3) . . ?
C18 C17 C14 120.7(3) . . ?
C22 C17 C14 121.0(3) . . ?
C19 C18 C17 122.5(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C24 121.7(3) . . ?
C18 C19 C24 120.7(4) . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
O1 C22 C21 123.7(4) . . ?
O1 C22 C17 116.0(3) . . ?
C21 C22 C17 120.2(3) . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C19 115.6(3) . . ?
C25 C24 H24A 108.4 . . ?
C19 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C19 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C30 117.7(3) . . ?
C26 C25 C24 121.7(3) . . ?
C30 C25 C24 120.5(3) . . ?
C25 C26 C27 122.4(3) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 118.2(3) . . ?
C26 C27 C32 119.2(3) . . ?
C28 C27 C32 122.5(3) . . ?
O2 C28 C29 123.3(3) . . ?
O2 C28 C27 116.4(3) . . ?
C29 C28 C27 120.3(3) . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 117.1(3) . . ?
C33 C32 C27 119.4(3) . . ?
C37 C32 C27 123.5(3) . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 116.6(3) . . ?
C34 C35 C5 122.5(3) . 2_766 ?
C36 C35 C5 120.9(3) . 2_766 ?
C37 C36 C35 121.8(4) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C32 121.5(4) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C22 O1 C23 117.5(3) . . ?
C28 O2 C31 117.6(3) . . ?
Cl2A C1A Cl1A 113.0(3) . . ?
Cl2A C1A H1AA 109.0 . . ?
Cl1A C1A H1AA 109.0 . . ?
Cl2A C1A H1AB 109.0 . . ?
Cl1A C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
Cl2B C1B Cl1B 114.4(4) . . ?
Cl2B C1B H1BA 108.7 . . ?
Cl1B C1B H1BA 108.7 . . ?
Cl2B C1B H1BB 108.7 . . ?
Cl1B C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?
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
C1 C11 1.525(5) . ?
C1 C8 1.533(5) . ?
C1 C2 1.545(5) . ?
C1 C10 1.551(5) . ?
C2 C3 1.531(5) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.533(5) . ?
C3 C9 1.536(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.546(5) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C35 1.528(5) 2_766 ?
C5 C10 1.541(5) . ?
C5 C6 1.544(5) . ?
C6 C7 1.533(5) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C9 1.521(6) . ?
C7 C8 1.538(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.394(5) . ?
C11 C16 1.395(5) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 C17 1.489(5) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 C22 1.400(6) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(6) . ?
C19 C24 1.512(5) . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(6) . ?
C21 H21 0.9500 . ?
C22 O1 1.375(4) . ?
C23 O1 1.416(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.510(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.390(5) . ?
C25 C30 1.393(5) . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(5) . ?
C27 C32 1.484(5) . ?
C28 O2 1.367(5) . ?
C28 C29 1.385(5) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O2 1.435(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.387(5) . ?
C32 C37 1.391(5) . ?
C33 C34 1.388(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C36 C37 1.378(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C1A Cl2A 1.739(5) . ?
C1A Cl1A 1.760(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B Cl2B 1.673(7) . ?
C1B Cl1B 1.733(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
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
C11 C1 C2 C3 -177.0(3) . . . . ?
C8 C1 C2 C3 59.2(4) . . . . ?
C10 C1 C2 C3 -57.3(4) . . . . ?
C1 C2 C3 C4 60.2(5) . . . . ?
C1 C2 C3 C9 -60.1(4) . . . . ?
C2 C3 C4 C5 -62.1(4) . . . . ?
C9 C3 C4 C5 57.8(4) . . . . ?
C3 C4 C5 C35 -178.2(3) . . . 2_766 ?
C3 C4 C5 C10 60.1(4) . . . . ?
C3 C4 C5 C6 -57.0(4) . . . . ?
C35 C5 C6 C7 179.6(3) 2_766 . . . ?
C10 C5 C6 C7 -58.7(4) . . . . ?
C4 C5 C6 C7 58.3(4) . . . . ?
C5 C6 C7 C9 -60.8(4) . . . . ?
C5 C6 C7 C8 59.2(4) . . . . ?
C11 C1 C8 C7 179.0(3) . . . . ?
C2 C1 C8 C7 -59.3(4) . . . . ?
C10 C1 C8 C7 58.5(4) . . . . ?
C9 C7 C8 C1 60.4(4) . . . . ?
C6 C7 C8 C1 -59.7(4) . . . . ?
C6 C7 C9 C3 61.0(4) . . . . ?
C8 C7 C9 C3 -59.6(4) . . . . ?
C2 C3 C9 C7 60.0(4) . . . . ?
C4 C3 C9 C7 -59.6(4) . . . . ?
C35 C5 C10 C1 -178.7(3) 2_766 . . . ?
C6 C5 C10 C1 60.3(4) . . . . ?
C4 C5 C10 C1 -57.6(4) . . . . ?
C11 C1 C10 C5 176.9(3) . . . . ?
C8 C1 C10 C5 -60.0(4) . . . . ?
C2 C1 C10 C5 56.9(4) . . . . ?
C8 C1 C11 C12 -169.3(3) . . . . ?
C2 C1 C11 C12 70.1(4) . . . . ?
C10 C1 C11 C12 -49.7(5) . . . . ?
C8 C1 C11 C16 11.4(5) . . . . ?
C2 C1 C11 C16 -109.2(4) . . . . ?
C10 C1 C11 C16 130.9(4) . . . . ?
C16 C11 C12 C13 -2.2(6) . . . . ?
C1 C11 C12 C13 178.4(4) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C12 C13 C14 C17 -179.4(4) . . . . ?
C13 C14 C15 C16 -2.2(5) . . . . ?
C17 C14 C15 C16 178.8(3) . . . . ?
C14 C15 C16 C11 0.6(5) . . . . ?
C12 C11 C16 C15 1.6(5) . . . . ?
C1 C11 C16 C15 -179.0(3) . . . . ?
C15 C14 C17 C18 123.5(4) . . . . ?
C13 C14 C17 C18 -55.4(5) . . . . ?
C15 C14 C17 C22 -56.7(5) . . . . ?
C13 C14 C17 C22 124.4(4) . . . . ?
C22 C17 C18 C19 1.4(6) . . . . ?
C14 C17 C18 C19 -178.8(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C17 C18 C19 C24 175.5(3) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C24 C19 C20 C21 -176.8(4) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C20 C21 C22 O1 -179.7(4) . . . . ?
C20 C21 C22 C17 -0.9(6) . . . . ?
C18 C17 C22 O1 178.5(3) . . . . ?
C14 C17 C22 O1 -1.3(5) . . . . ?
C18 C17 C22 C21 -0.4(5) . . . . ?
C14 C17 C22 C21 179.8(3) . . . . ?
C20 C19 C24 C25 -60.4(5) . . . . ?
C18 C19 C24 C25 123.2(4) . . . . ?
C19 C24 C25 C26 -39.3(5) . . . . ?
C19 C24 C25 C30 144.7(4) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
C24 C25 C26 C27 -175.6(4) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C25 C26 C27 C32 177.7(3) . . . . ?
C26 C27 C28 O2 177.7(3) . . . . ?
C32 C27 C28 O2 1.1(6) . . . . ?
C26 C27 C28 C29 -1.9(6) . . . . ?
C32 C27 C28 C29 -178.5(4) . . . . ?
O2 C28 C29 C30 -178.3(4) . . . . ?
C27 C28 C29 C30 1.2(6) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C26 C25 C30 C29 -1.2(6) . . . . ?
C24 C25 C30 C29 175.0(4) . . . . ?
C26 C27 C32 C33 -47.1(5) . . . . ?
C28 C27 C32 C33 129.5(4) . . . . ?
C26 C27 C32 C37 131.7(4) . . . . ?
C28 C27 C32 C37 -51.7(6) . . . . ?
C37 C32 C33 C34 0.4(6) . . . . ?
C27 C32 C33 C34 179.2(4) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C33 C34 C35 C5 179.5(4) . . . 2_766 ?
C34 C35 C36 C37 0.7(6) . . . . ?
C5 C35 C36 C37 -179.5(4) 2_766 . . . ?
C35 C36 C37 C32 -0.1(7) . . . . ?
C33 C32 C37 C36 -0.4(6) . . . . ?
C27 C32 C37 C36 -179.2(4) . . . . ?
C21 C22 O1 C23 14.5(5) . . . . ?
C17 C22 O1 C23 -164.4(3) . . . . ?
C29 C28 O2 C31 12.1(6) . . . . ?
C27 C28 O2 C31 -167.5(4) . . . . ?
