#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:48:05 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270414 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/35/7243569.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_7243569
loop_
_publ_author_name
'Barton, Benita'
'Barnardo, Brandon'
'Hosten, Eric C.'
_publ_section_title
;
 Selectivity behaviour of two roof-shaped host compounds in the presence
 of xylene and ethylbenzene guest mixtures
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7278
_journal_page_last               7288
_journal_paper_doi               10.1039/D1CE01149A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C29 H22 Cl2 O, C8 H10'
_chemical_formula_sum            'C37 H32 Cl2 O'
_chemical_formula_weight         563.52
_chemical_melting_point          397.15
_chemical_name_systematic
;
α,α-Bis(p-chlorophenyl)-9,10-dihydro-9,10-ethanoanthracene-11-methanol
;
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.486(2)
_cell_angle_beta                 97.7538(19)
_cell_angle_gamma                104.6528(19)
_cell_formula_units_Z            2
_cell_length_a                   9.8151(4)
_cell_length_b                   10.9036(5)
_cell_length_c                   14.5415(6)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.27
_cell_volume                     1481.57(11)
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2018/3 (Sheldrick, 2015) and ShelXle (Hübschle, 2011)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53899
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         1.944
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9451
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0429
_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)+(0.0529P)²+0.6015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5923
_reflns_number_total             7364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01149a2.cif
_cod_data_source_block           ka111
_cod_depositor_comments
'Adding full bibliography for 7243566--7243569.cif.'
_cod_database_code               7243569
_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   0.882
_shelx_estimated_absorpt_t_max   0.956
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
Cl1 Cl 0.65141(6) 0.15797(4) 0.34510(3) 0.05640(14) Uani 1 1 d . . . . .
Cl2 Cl 0.78215(7) 1.06492(5) 0.58412(3) 0.07093(17) Uani 1 1 d . . . . .
O1 O 0.71400(10) 0.70771(10) 0.17875(7) 0.0331(2) Uani 1 1 d . . . . .
H1 H 0.697359 0.766346 0.148554 0.050 Uiso 1 1 calc R U . . .
C1 C 0.61167(13) 0.67562(13) 0.24011(9) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.45957(13) 0.66851(12) 0.18958(9) 0.0252(2) Uani 1 1 d . . . . .
H2 H 0.391328 0.635597 0.232812 0.030 Uiso 1 1 calc R U . . .
C3 C 0.41677(14) 0.57340(12) 0.09876(9) 0.0291(3) Uani 1 1 d . . . . .
H3A H 0.342490 0.496960 0.107912 0.035 Uiso 1 1 calc R U . . .
H3B H 0.500823 0.545653 0.084220 0.035 Uiso 1 1 calc R U . . .
C4 C 0.35889(14) 0.63822(12) 0.01603(9) 0.0288(3) Uani 1 1 d . . . . .
H4 H 0.327163 0.578342 -0.043117 0.035 Uiso 1 1 calc R U . . .
C5 C 0.43794(13) 0.80076(12) 0.16545(9) 0.0256(2) Uani 1 1 d . . . . .
H5 H 0.466907 0.866462 0.221431 0.031 Uiso 1 1 calc R U . . .
C11 C 0.62083(13) 0.54512(13) 0.26828(9) 0.0282(3) Uani 1 1 d . . . . .
C12 C 0.51635(15) 0.46938(15) 0.31044(11) 0.0371(3) Uani 1 1 d . . . . .
H12 H 0.437103 0.499461 0.322805 0.045 Uiso 1 1 calc R U . . .
C13 C 0.52506(17) 0.35089(15) 0.33488(11) 0.0395(3) Uani 1 1 d . . . . .
H13 H 0.452195 0.299884 0.363080 0.047 Uiso 1 1 calc R U . . .
C14 C 0.64082(17) 0.30818(14) 0.31771(10) 0.0363(3) Uani 1 1 d . . . . .
C15 C 0.74808(17) 0.38246(16) 0.27863(12) 0.0420(4) Uani 1 1 d . . . . .
H15 H 0.828815 0.353227 0.268607 0.050 Uiso 1 1 calc R U . . .
C16 C 0.73751(15) 0.50036(15) 0.25397(11) 0.0360(3) Uani 1 1 d . . . . .
H16 H 0.811552 0.551456 0.226749 0.043 Uiso 1 1 calc R U . . .
C21 C 0.65355(14) 0.77324(13) 0.32786(9) 0.0291(3) Uani 1 1 d . . . . .
C22 C 0.56045(16) 0.77803(16) 0.39192(10) 0.0385(3) Uani 1 1 d . . . . .
H22 H 0.468479 0.719379 0.381181 0.046 Uiso 1 1 calc R U . . .
C23 C 0.59969(19) 0.86657(17) 0.47067(11) 0.0440(4) Uani 1 1 d . . . . .
H23 H 0.535371 0.868710 0.513704 0.053 Uiso 1 1 calc R U . . .
C24 C 0.73269(19) 0.95144(16) 0.48604(11) 0.0436(4) Uani 1 1 d . . . . .
C25 C 0.82685(18) 0.94980(17) 0.42446(12) 0.0460(4) Uani 1 1 d . . . . .
H25 H 0.918138 1.009543 0.435410 0.055 Uiso 1 1 calc R U . . .
C26 C 0.78715(15) 0.85994(15) 0.34614(11) 0.0379(3) Uani 1 1 d . . . . .
H26 H 0.852858 0.857694 0.304084 0.046 Uiso 1 1 calc R U . . .
C31 C 0.51983(13) 0.84187(12) 0.08698(9) 0.0258(3) Uani 1 1 d . . . . .
C32 C 0.47793(14) 0.75340(12) 0.00653(9) 0.0276(3) Uani 1 1 d . . . . .
C33 C 0.54682(16) 0.77517(14) -0.07000(10) 0.0348(3) Uani 1 1 d . . . . .
H33 H 0.519205 0.715318 -0.124663 0.042 Uiso 1 1 calc R U . . .
C34 C 0.65662(18) 0.88529(15) -0.06608(11) 0.0411(4) Uani 1 1 d . . . . .
H34 H 0.704138 0.900528 -0.118487 0.049 Uiso 1 1 calc R U . . .
C35 C 0.69792(16) 0.97329(14) 0.01315(11) 0.0382(3) Uani 1 1 d . . . . .
H35 H 0.773121 1.048390 0.014744 0.046 Uiso 1 1 calc R U . . .
C36 C 0.62929(14) 0.95184(13) 0.09057(10) 0.0313(3) Uani 1 1 d . . . . .
H36 H 0.657238 1.011892 0.145119 0.038 Uiso 1 1 calc R U . . .
C41 C 0.28119(14) 0.77408(12) 0.12661(9) 0.0276(3) Uani 1 1 d . . . . .
C42 C 0.23851(14) 0.68697(13) 0.04574(10) 0.0300(3) Uani 1 1 d . . . . .
C43 C 0.09788(16) 0.65344(15) 0.00176(12) 0.0408(3) Uani 1 1 d . . . . .
H43 H 0.068811 0.595049 -0.053686 0.049 Uiso 1 1 calc R U . . .
C44 C -0.00025(16) 0.70597(17) 0.03944(14) 0.0508(4) Uani 1 1 d . . . . .
H44 H -0.096963 0.682926 0.009742 0.061 Uiso 1 1 calc R U . . .
C45 C 0.04142(17) 0.79104(17) 0.11938(14) 0.0481(4) Uani 1 1 d . . . . .
H45 H -0.026827 0.826107 0.144521 0.058 Uiso 1 1 calc R U . . .
C46 C 0.18290(16) 0.82631(15) 0.16388(11) 0.0360(3) Uani 1 1 d . . . . .
H46 H 0.211515 0.885345 0.218987 0.043 Uiso 1 1 calc R U . . .
C51 C 0.14188(18) 0.3510(2) 0.30535(15) 0.0569(5) Uani 1 1 d . . . . .
C52 C 0.1618(2) 0.3468(2) 0.40027(16) 0.0635(5) Uani 1 1 d . . . . .
H52 H 0.169498 0.269470 0.423677 0.076 Uiso 1 1 calc R U . . .
C53 C 0.1708(3) 0.4511(3) 0.46205(16) 0.0745(6) Uani 1 1 d . . . . .
H53 H 0.185882 0.445677 0.527359 0.089 Uiso 1 1 calc R U . . .
C54 C 0.1584(3) 0.5619(2) 0.43030(17) 0.0716(6) Uani 1 1 d . . . . .
H54 H 0.163756 0.633614 0.473500 0.086 Uiso 1 1 calc R U . . .
C55 C 0.1385(2) 0.5711(2) 0.33768(17) 0.0623(5) Uani 1 1 d . . . . .
H55 H 0.130231 0.649233 0.315883 0.075 Uiso 1 1 calc R U . . .
C56 C 0.13015(18) 0.4669(2) 0.27460(14) 0.0624(6) Uani 1 1 d . . . . .
H56 H 0.116269 0.474013 0.209509 0.075 Uiso 1 1 calc R U . . .
C57 C 0.1366(3) 0.2380(3) 0.2374(3) 0.1114(12) Uani 1 1 d . . . . .
H57A H 0.168348 0.269829 0.179823 0.134 Uiso 1 1 calc R U . . .
H57B H 0.206063 0.193722 0.264817 0.134 Uiso 1 1 calc R U . . .
C58 C -0.0006(3) 0.1454(3) 0.2114(2) 0.0945(9) Uani 1 1 d . . . . .
H58A H 0.008249 0.075148 0.168266 0.142 Uiso 1 1 calc R U . . .
H58B H -0.069741 0.186326 0.180764 0.142 Uiso 1 1 calc R U . . .
H58C H -0.033445 0.111877 0.267478 0.142 Uiso 1 1 calc R U . . .
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'
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
C1 O1 H1 109.5 . . ?
O1 C1 C11 105.23(10) . . ?
O1 C1 C21 109.85(11) . . ?
C11 C1 C21 108.90(10) . . ?
O1 C1 C2 110.71(10) . . ?
C11 C1 C2 110.89(10) . . ?
C21 C1 C2 111.08(10) . . ?
C1 C2 C3 111.99(10) . . ?
C1 C2 C5 114.04(10) . . ?
C3 C2 C5 108.74(10) . . ?
C1 C2 H2 107.2 . . ?
C3 C2 H2 107.2 . . ?
C5 C2 H2 107.2 . . ?
C2 C3 C4 110.00(10) . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C42 C4 C32 107.33(10) . . ?
C42 C4 C3 106.87(11) . . ?
C32 C4 C3 106.44(11) . . ?
C42 C4 H4 112.0 . . ?
C32 C4 H4 112.0 . . ?
C3 C4 H4 112.0 . . ?
C41 C5 C31 107.04(10) . . ?
C41 C5 C2 105.10(10) . . ?
C31 C5 C2 108.48(10) . . ?
C41 C5 H5 112.0 . . ?
C31 C5 H5 112.0 . . ?
C2 C5 H5 112.0 . . ?
C16 C11 C12 117.84(13) . . ?
C16 C11 C1 120.15(12) . . ?
C12 C11 C1 122.00(11) . . ?
C13 C12 C11 121.52(13) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.07(14) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 120.82(14) . . ?
C15 C14 Cl1 119.42(11) . . ?
C13 C14 Cl1 119.76(12) . . ?
C14 C15 C16 119.48(13) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 121.23(14) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C26 C21 C22 117.75(13) . . ?
C26 C21 C1 120.37(12) . . ?
C22 C21 C1 121.88(12) . . ?
C23 C22 C21 121.21(15) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.32(15) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 121.09(15) . . ?
C25 C24 Cl2 119.23(14) . . ?
C23 C24 Cl2 119.67(13) . . ?
C24 C25 C26 119.22(15) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 121.40(14) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C36 C31 C32 120.57(12) . . ?
C36 C31 C5 126.26(12) . . ?
C32 C31 C5 113.13(11) . . ?
C33 C32 C31 119.94(12) . . ?
C33 C32 C4 126.89(12) . . ?
C31 C32 C4 113.15(11) . . ?
C32 C33 C34 119.33(13) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.92(13) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.07(13) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.17(13) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C46 C41 C42 120.26(13) . . ?
C46 C41 C5 126.30(13) . . ?
C42 C41 C5 113.44(11) . . ?
C43 C42 C41 120.13(13) . . ?
C43 C42 C4 126.80(13) . . ?
C41 C42 C4 113.07(11) . . ?
C42 C43 C44 119.39(15) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 120.54(15) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.61(14) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.07(15) . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C52 C51 C56 116.80(19) . . ?
C52 C51 C57 121.9(3) . . ?
C56 C51 C57 121.3(2) . . ?
C53 C52 C51 121.7(2) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 120.5(2) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.0(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.85(19) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C58 C57 C51 116.2(2) . . ?
C58 C57 H57A 108.2 . . ?
C51 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
C51 C57 H57B 108.2 . . ?
H57A C57 H57B 107.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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
Cl1 C14 1.7404(15) . ?
Cl2 C24 1.7419(16) . ?
O1 C1 1.4284(14) . ?
O1 H1 0.8400 . ?
C1 C11 1.5318(19) . ?
C1 C21 1.5346(19) . ?
C1 C2 1.5528(17) . ?
C2 C3 1.5529(18) . ?
C2 C5 1.5689(17) . ?
C2 H2 1.0000 . ?
C3 C4 1.5560(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C42 1.5116(18) . ?
C4 C32 1.5132(18) . ?
C4 H4 1.0000 . ?
C5 C41 1.5114(18) . ?
C5 C31 1.5146(17) . ?
C5 H5 1.0000 . ?
C11 C16 1.3872(18) . ?
C11 C12 1.3892(19) . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(2) . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.387(2) . ?
C21 C22 1.3970(19) . ?
C22 C23 1.383(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(2) . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.3850(19) . ?
C31 C32 1.4005(18) . ?
C32 C33 1.3838(18) . ?
C33 C34 1.387(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.3855(18) . ?
C41 C42 1.3969(19) . ?
C42 C43 1.385(2) . ?
C43 C44 1.389(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.374(3) . ?
C51 C56 1.399(3) . ?
C51 C57 1.504(3) . ?
C52 C53 1.369(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.355(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.350(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.446(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3B O1 0.99 2.52 2.9436(17) 105 . yes
C16 H16 O1 0.95 2.27 2.6351(18) 102 . yes
C26 H26 O1 0.95 2.36 2.7365(19) 103 . yes
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
O1 C1 C2 C3 55.84(14) . . . . ?
C11 C1 C2 C3 -60.58(13) . . . . ?
C21 C1 C2 C3 178.17(10) . . . . ?
O1 C1 C2 C5 -68.17(13) . . . . ?
C11 C1 C2 C5 175.41(10) . . . . ?
C21 C1 C2 C5 54.16(13) . . . . ?
C1 C2 C3 C4 -130.19(11) . . . . ?
C5 C2 C3 C4 -3.26(14) . . . . ?
C2 C3 C4 C42 -55.09(13) . . . . ?
C2 C3 C4 C32 59.36(13) . . . . ?
C1 C2 C5 C41 -174.28(10) . . . . ?
C3 C2 C5 C41 59.98(12) . . . . ?
C1 C2 C5 C31 71.51(13) . . . . ?
C3 C2 C5 C31 -54.23(13) . . . . ?
O1 C1 C11 C16 16.28(17) . . . . ?
C21 C1 C11 C16 -101.44(14) . . . . ?
C2 C1 C11 C16 136.04(13) . . . . ?
O1 C1 C11 C12 -165.24(13) . . . . ?
C21 C1 C11 C12 77.04(16) . . . . ?
C2 C1 C11 C12 -45.49(17) . . . . ?
C16 C11 C12 C13 -2.1(2) . . . . ?
C1 C11 C12 C13 179.41(14) . . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C12 C13 C14 Cl1 -178.33(12) . . . . ?
C13 C14 C15 C16 -1.7(2) . . . . ?
Cl1 C14 C15 C16 177.90(12) . . . . ?
C14 C15 C16 C11 0.2(2) . . . . ?
C12 C11 C16 C15 1.6(2) . . . . ?
C1 C11 C16 C15 -179.83(14) . . . . ?
O1 C1 C21 C26 -11.55(17) . . . . ?
C11 C1 C21 C26 103.21(14) . . . . ?
C2 C1 C21 C26 -134.37(13) . . . . ?
O1 C1 C21 C22 168.77(12) . . . . ?
C11 C1 C21 C22 -76.47(15) . . . . ?
C2 C1 C21 C22 45.95(17) . . . . ?
C26 C21 C22 C23 0.3(2) . . . . ?
C1 C21 C22 C23 -179.98(13) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C22 C23 C24 Cl2 179.04(12) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
Cl2 C24 C25 C26 -179.64(12) . . . . ?
C24 C25 C26 C21 1.1(2) . . . . ?
C22 C21 C26 C25 -0.9(2) . . . . ?
C1 C21 C26 C25 179.36(14) . . . . ?
C41 C5 C31 C36 127.21(13) . . . . ?
C2 C5 C31 C36 -119.86(14) . . . . ?
C41 C5 C31 C32 -54.95(14) . . . . ?
C2 C5 C31 C32 57.98(14) . . . . ?
C36 C31 C32 C33 0.46(19) . . . . ?
C5 C31 C32 C33 -177.52(12) . . . . ?
C36 C31 C32 C4 178.91(12) . . . . ?
C5 C31 C32 C4 0.94(15) . . . . ?
C42 C4 C32 C33 -127.76(14) . . . . ?
C3 C4 C32 C33 118.10(14) . . . . ?
C42 C4 C32 C31 53.91(14) . . . . ?
C3 C4 C32 C31 -60.23(13) . . . . ?
C31 C32 C33 C34 -0.3(2) . . . . ?
C4 C32 C33 C34 -178.53(13) . . . . ?
C32 C33 C34 C35 0.0(2) . . . . ?
C33 C34 C35 C36 0.2(2) . . . . ?
C32 C31 C36 C35 -0.3(2) . . . . ?
C5 C31 C36 C35 177.40(12) . . . . ?
C34 C35 C36 C31 0.0(2) . . . . ?
C31 C5 C41 C46 -126.26(14) . . . . ?
C2 C5 C41 C46 118.52(14) . . . . ?
C31 C5 C41 C42 54.19(14) . . . . ?
C2 C5 C41 C42 -61.03(13) . . . . ?
C46 C41 C42 C43 0.7(2) . . . . ?
C5 C41 C42 C43 -179.68(12) . . . . ?
C46 C41 C42 C4 -179.02(12) . . . . ?
C5 C41 C42 C4 0.56(16) . . . . ?
C32 C4 C42 C43 125.45(15) . . . . ?
C3 C4 C42 C43 -120.70(15) . . . . ?
C32 C4 C42 C41 -54.81(14) . . . . ?
C3 C4 C42 C41 59.04(14) . . . . ?
C41 C42 C43 C44 -0.8(2) . . . . ?
C4 C42 C43 C44 178.93(14) . . . . ?
C42 C43 C44 C45 0.4(3) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C42 C41 C46 C45 -0.2(2) . . . . ?
C5 C41 C46 C45 -179.75(13) . . . . ?
C44 C45 C46 C41 -0.2(2) . . . . ?
C56 C51 C52 C53 -0.5(3) . . . . ?
C57 C51 C52 C53 178.0(2) . . . . ?
C51 C52 C53 C54 0.8(4) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C54 C55 C56 C51 0.1(3) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
C57 C51 C56 C55 -178.48(19) . . . . ?
C52 C51 C57 C58 85.2(4) . . . . ?
C56 C51 C57 C58 -96.4(4) . . . . ?
