#------------------------------------------------------------------------------
#$Date: 2022-01-07 01:07:05 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243981
loop_
_publ_author_name
'Dyakonenko, Viktoriya V.'
'Shishkina, Svitlana V.'
'Bogashchenko, Tatiana Yu.'
'Lyapunov, Alexander Yu.'
'Kirichenko, Tatiana I.'
_publ_section_title
;
 Fluorenonophane chlorobenzene solvate: molecular and crystal structures
;
_journal_coeditor_code           MW2179
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1285
_journal_page_last               1288
_journal_paper_doi               10.1107/S2056989021011865
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C42 H28 O6, C6 H5 Cl'
_chemical_formula_moiety         'C42 H28 O6, C6 H5 Cl'
_chemical_formula_sum            'C48 H33 Cl O6'
_chemical_formula_weight         741.19
_chemical_name_common
;
Fluorenonophane chlorobenzene monosolvate
;
_chemical_name_systematic
'1⁹H,7⁹H-3,5,9,11-Tetraoxa-1,7(2,7)-difluorena-4,10(1,3)-dibenzenacyclododecaphane-1⁹,7⁹-dione chlorobenzene monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                105.288(8)
_cell_angle_beta                 97.126(7)
_cell_angle_gamma                96.919(7)
_cell_formula_units_Z            1
_cell_length_a                   6.2278(6)
_cell_length_b                   9.6965(8)
_cell_length_c                   14.9822(13)
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.9910
_cell_measurement_theta_min      3.9130
_cell_volume                     854.82(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8226
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.026
_diffrn_reflns_theta_min         2.948
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.422
_refine_ls_abs_structure_details
;
Flack x determined using 564 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,2013)
;
_refine_ls_abs_structure_Flack   0.19(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0635
_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)+(0.0825P)²+0.0170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                5307
_reflns_number_total             7191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mw2179sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        854.83(13)
_cod_database_code               2243981
_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   0.905
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.3386(4) 0.2409(3) 0.30318(19) 0.0294(6) Uani d 1 . .
O O2 0.3907(5) 0.5919(3) 0.66155(19) 0.0298(6) Uani d 1 . .
O O3 0.3627(5) 0.9250(3) 0.47327(18) 0.0265(5) Uani d 1 . .
O O4 0.3771(4) 0.5007(3) 0.14591(18) 0.0265(5) Uani d 1 . .
O O5 0.0097(4) -0.0028(3) -0.12980(18) 0.0264(5) Uani d 1 . .
O O6 0.0323(4) -0.3103(3) 0.07559(18) 0.0259(5) Uani d 1 . .
C C1 -0.1767(6) -0.2869(4) 0.0994(3) 0.0245(7) Uani d 1 . .
H H1A -0.238920 -0.369009 0.120950 0.029 Uiso calc 1 . .
H H1B -0.275117 -0.286764 0.042198 0.029 Uiso calc 1 . .
C C2 -0.1747(6) -0.1482(4) 0.1741(2) 0.0239(7) Uani d 1 . .
C C3 -0.3613(6) -0.1340(4) 0.2162(3) 0.0266(7) Uani d 1 . .
H H3 -0.485939 -0.207766 0.193390 0.032 Uiso calc 1 . .
C C4 -0.3703(6) -0.0156(4) 0.2902(3) 0.0267(7) Uani d 1 . .
H H4 -0.498316 -0.007812 0.318459 0.032 Uiso calc 1 . .
C C5 -0.1889(6) 0.0909(4) 0.3217(2) 0.0222(6) Uani d 1 . .
C C6 -0.0046(6) 0.0796(4) 0.2766(2) 0.0220(6) Uani d 1 . .
C C7 0.0060(6) -0.0388(4) 0.2035(2) 0.0224(6) Uani d 1 . .
H H7 0.132576 -0.045426 0.174069 0.027 Uiso calc 1 . .
C C8 -0.1381(6) 0.2194(4) 0.4039(2) 0.0225(6) Uani d 1 . .
C C9 0.0774(6) 0.2848(4) 0.4097(2) 0.0244(7) Uani d 1 . .
C C10 0.1658(6) 0.2076(4) 0.3267(2) 0.0231(7) Uani d 1 . .
C C11 -0.2608(6) 0.2752(4) 0.4711(3) 0.0261(7) Uani d 1 . .
H H11 -0.410474 0.235645 0.465987 0.031 Uiso calc 1 . .
C C12 -0.1588(7) 0.3914(4) 0.5467(3) 0.0278(7) Uani d 1 . .
H H12 -0.242323 0.432694 0.592837 0.033 Uiso calc 1 . .
C C13 0.0608(6) 0.4491(4) 0.5571(2) 0.0250(7) Uani d 1 . .
C C14 0.1794(6) 0.3979(4) 0.4864(3) 0.0244(7) Uani d 1 . .
H H14 0.327603 0.439670 0.490436 0.029 Uiso calc 1 . .
C C15 0.1603(7) 0.5576(4) 0.6484(3) 0.0290(8) Uani d 1 . .
H H15A 0.097362 0.647655 0.652418 0.035 Uiso calc 1 . .
H H15B 0.118770 0.519599 0.700067 0.035 Uiso calc 1 . .
C C16 0.4764(6) 0.7076(4) 0.6331(2) 0.0251(7) Uani d 1 . .
C C17 0.6890(7) 0.7711(4) 0.6749(3) 0.0298(8) Uani d 1 . .
H H17 0.766706 0.736390 0.720920 0.036 Uiso calc 1 . .
C C18 0.7850(7) 0.8861(5) 0.6479(3) 0.0316(8) Uani d 1 . .
H H18 0.930083 0.931503 0.676396 0.038 Uiso calc 1 . .
C C19 0.6746(6) 0.9367(4) 0.5802(3) 0.0297(8) Uani d 1 . .
H H19 0.743820 1.015419 0.561995 0.036 Uiso calc 1 . .
C C20 0.4627(6) 0.8717(4) 0.5394(2) 0.0245(7) Uani d 1 . .
C C21 0.3627(6) 0.7559(4) 0.5661(2) 0.0256(7) Uani d 1 . .
H H21 0.217055 0.710835 0.538118 0.031 Uiso calc 1 . .
C C22 0.1320(6) 0.8832(4) 0.4482(3) 0.0260(7) Uani d 1 . .
H H22A 0.071510 0.954612 0.419840 0.031 Uiso calc 1 . .
H H22B 0.068110 0.886179 0.505817 0.031 Uiso calc 1 . .
C C23 0.0619(6) 0.7348(4) 0.3806(2) 0.0231(7) Uani d 1 . .
C C24 0.1890(6) 0.6774(4) 0.3150(2) 0.0242(7) Uani d 1 . .
H H24 0.329679 0.727598 0.314978 0.029 Uiso calc 1 . .
C C25 0.1081(6) 0.5461(4) 0.2498(2) 0.0220(6) Uani d 1 . .
C C26 -0.0988(6) 0.4699(4) 0.2487(2) 0.0222(6) Uani d 1 . .
C C27 -0.2240(6) 0.5237(4) 0.3154(3) 0.0260(7) Uani d 1 . .
H H27 -0.362640 0.471796 0.316539 0.031 Uiso calc 1 . .
C C28 -0.1408(6) 0.6572(4) 0.3816(2) 0.0250(7) Uani d 1 . .
H H28 -0.224639 0.695843 0.428392 0.030 Uiso calc 1 . .
C C29 0.2013(6) 0.4666(4) 0.1678(2) 0.0230(6) Uani d 1 . .
C C30 0.0310(6) 0.3407(4) 0.1173(2) 0.0236(7) Uani d 1 . .
C C31 -0.1468(6) 0.3419(4) 0.1661(2) 0.0222(6) Uani d 1 . .
C C32 0.0253(6) 0.2392(4) 0.0333(2) 0.0232(6) Uani d 1 . .
H H32 0.148081 0.238534 0.001502 0.028 Uiso calc 1 . .
C C33 -0.1620(6) 0.1380(4) -0.0043(3) 0.0243(7) Uani d 1 . .
C C34 -0.3346(6) 0.1355(4) 0.0463(3) 0.0260(7) Uani d 1 . .
H H34 -0.459675 0.062432 0.021745 0.031 Uiso calc 1 . .
C C35 -0.3285(6) 0.2373(4) 0.1318(3) 0.0258(7) Uani d 1 . .
H H35 -0.447445 0.234509 0.165682 0.031 Uiso calc 1 . .
C C36 -0.1881(6) 0.0386(4) -0.1026(2) 0.0261(7) Uani d 1 . .
H H36A -0.292015 -0.049858 -0.107536 0.031 Uiso calc 1 . .
H H36B -0.253593 0.087410 -0.147047 0.031 Uiso calc 1 . .
C C37 0.0872(6) -0.1085(4) -0.0968(2) 0.0243(7) Uani d 1 . .
C C38 0.2524(6) -0.1682(4) -0.1384(3) 0.0294(8) Uani d 1 . .
H H38 0.305188 -0.136765 -0.187734 0.035 Uiso calc 1 . .
C C39 0.3404(6) -0.2748(4) -0.1071(3) 0.0296(8) Uani d 1 . .
H H39 0.454620 -0.316585 -0.135380 0.036 Uiso calc 1 . .
C C40 0.2643(6) -0.3216(4) -0.0352(3) 0.0292(8) Uani d 1 . .
H H40 0.325432 -0.394801 -0.014078 0.035 Uiso calc 1 . .
C C41 0.0986(6) -0.2601(4) 0.0050(2) 0.0250(7) Uani d 1 . .
C C42 0.0074(6) -0.1549(4) -0.0254(3) 0.0246(7) Uani d 1 . .
H H42 -0.108662 -0.114593 0.002177 0.030 Uiso calc 1 . .
Cl Cl1 0.2053(2) 0.17453(13) 0.65929(9) 0.0542(4) Uani d 1 . .
C C43 0.4128(7) 0.2615(4) 0.7525(3) 0.0306(8) Uani d 1 . .
C C44 0.3680(7) 0.2937(5) 0.8418(3) 0.0320(8) Uani d 1 . .
H H44 0.224785 0.265769 0.853168 0.038 Uiso calc 1 . .
C C45 0.5314(8) 0.3668(5) 0.9151(3) 0.0348(9) Uani d 1 . .
H H45 0.502082 0.389116 0.977568 0.042 Uiso calc 1 . .
C C46 0.7375(8) 0.4077(5) 0.8978(3) 0.0406(10) Uani d 1 . .
H H46 0.850033 0.460205 0.948342 0.049 Uiso calc 1 . .
C C47 0.7812(9) 0.3732(6) 0.8083(4) 0.0484(12) Uani d 1 . .
H H47 0.924417 0.401211 0.796899 0.058 Uiso calc 1 . .
C C48 0.6189(9) 0.2979(5) 0.7341(3) 0.0418(11) Uani d 1 . .
H H48 0.649317 0.271929 0.671735 0.050 Uiso calc 1 . .
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C16 O2 C15 . . 117.1(3) ?
C20 O3 C22 . . 116.5(3) ?
C37 O5 C36 . . 116.8(3) ?
C41 O6 C1 . . 118.1(3) ?
O6 C1 H1A . . 108.6 ?
O6 C1 H1B . . 108.6 ?
O6 C1 C2 . . 114.5(3) ?
H1A C1 H1B . . 107.6 ?
C2 C1 H1A . . 108.6 ?
C2 C1 H1B . . 108.6 ?
C3 C2 C1 . . 117.3(3) ?
C7 C2 C1 . . 122.5(3) ?
C7 C2 C3 . . 120.2(3) ?
C2 C3 H3 . . 119.1 ?
C4 C3 C2 . . 121.9(3) ?
C4 C3 H3 . . 119.1 ?
C3 C4 H4 . . 120.9 ?
C5 C4 C3 . . 118.3(3) ?
C5 C4 H4 . . 120.9 ?
C4 C5 C6 . . 119.9(3) ?
C4 C5 C8 . . 131.2(3) ?
C6 C5 C8 . . 108.7(3) ?
C5 C6 C10 . . 107.9(3) ?
C7 C6 C5 . . 122.1(3) ?
C7 C6 C10 . . 129.9(3) ?
C2 C7 H7 . . 121.2 ?
C6 C7 C2 . . 117.7(3) ?
C6 C7 H7 . . 121.2 ?
C9 C8 C5 . . 108.5(3) ?
C11 C8 C5 . . 131.3(3) ?
C11 C8 C9 . . 120.1(3) ?
C8 C9 C10 . . 108.7(3) ?
C14 C9 C8 . . 121.4(3) ?
C14 C9 C10 . . 129.8(3) ?
O1 C10 C6 . . 126.6(3) ?
O1 C10 C9 . . 127.7(3) ?
C9 C10 C6 . . 105.7(3) ?
C8 C11 H11 . . 121.1 ?
C8 C11 C12 . . 117.9(3) ?
C12 C11 H11 . . 121.1 ?
C11 C12 H12 . . 118.9 ?
C13 C12 C11 . . 122.3(4) ?
C13 C12 H12 . . 118.9 ?
C12 C13 C15 . . 117.1(3) ?
C14 C13 C12 . . 119.3(3) ?
C14 C13 C15 . . 123.4(3) ?
C9 C14 C13 . . 118.6(3) ?
C9 C14 H14 . . 120.7 ?
C13 C14 H14 . . 120.7 ?
O2 C15 C13 . . 114.4(3) ?
O2 C15 H15A . . 108.7 ?
O2 C15 H15B . . 108.7 ?
C13 C15 H15A . . 108.7 ?
C13 C15 H15B . . 108.7 ?
H15A C15 H15B . . 107.6 ?
O2 C16 C17 . . 115.7(3) ?
C21 C16 O2 . . 122.8(3) ?
C21 C16 C17 . . 121.5(3) ?
C16 C17 H17 . . 120.9 ?
C18 C17 C16 . . 118.3(4) ?
C18 C17 H17 . . 120.9 ?
C17 C18 H18 . . 119.3 ?
C17 C18 C19 . . 121.5(4) ?
C19 C18 H18 . . 119.3 ?
C18 C19 H19 . . 120.3 ?
C20 C19 C18 . . 119.3(3) ?
C20 C19 H19 . . 120.3 ?
O3 C20 C19 . . 116.9(3) ?
O3 C20 C21 . . 123.1(3) ?
C19 C20 C21 . . 120.0(4) ?
C16 C21 C20 . . 119.4(3) ?
C16 C21 H21 . . 120.3 ?
C20 C21 H21 . . 120.3 ?
O3 C22 H22A . . 108.7 ?
O3 C22 H22B . . 108.7 ?
O3 C22 C23 . . 114.1(3) ?
H22A C22 H22B . . 107.6 ?
C23 C22 H22A . . 108.7 ?
C23 C22 H22B . . 108.7 ?
C24 C23 C22 . . 121.4(3) ?
C24 C23 C28 . . 119.8(3) ?
C28 C23 C22 . . 118.7(3) ?
C23 C24 H24 . . 120.6 ?
C25 C24 C23 . . 118.8(3) ?
C25 C24 H24 . . 120.6 ?
C24 C25 C26 . . 121.5(3) ?
C24 C25 C29 . . 129.7(3) ?
C26 C25 C29 . . 108.5(3) ?
C25 C26 C31 . . 108.6(3) ?
C27 C26 C25 . . 120.2(3) ?
C27 C26 C31 . . 131.1(3) ?
C26 C27 H27 . . 121.0 ?
C26 C27 C28 . . 118.0(3) ?
C28 C27 H27 . . 121.0 ?
C23 C28 C27 . . 121.6(3) ?
C23 C28 H28 . . 119.2 ?
C27 C28 H28 . . 119.2 ?
O4 C29 C25 . . 127.1(3) ?
O4 C29 C30 . . 127.5(3) ?
C30 C29 C25 . . 105.3(3) ?
C31 C30 C29 . . 109.1(3) ?
C32 C30 C29 . . 129.5(3) ?
C32 C30 C31 . . 121.3(3) ?
C30 C31 C26 . . 108.4(3) ?
C35 C31 C26 . . 131.4(3) ?
C35 C31 C30 . . 120.1(3) ?
C30 C32 H32 . . 120.5 ?
C30 C32 C33 . . 119.0(3) ?
C33 C32 H32 . . 120.5 ?
C32 C33 C34 . . 119.5(3) ?
C32 C33 C36 . . 120.7(3) ?
C34 C33 C36 . . 119.7(3) ?
C33 C34 H34 . . 119.2 ?
C35 C34 C33 . . 121.6(3) ?
C35 C34 H34 . . 119.2 ?
C31 C35 C34 . . 118.4(3) ?
C31 C35 H35 . . 120.8 ?
C34 C35 H35 . . 120.8 ?
O5 C36 C33 . . 114.3(3) ?
O5 C36 H36A . . 108.7 ?
O5 C36 H36B . . 108.7 ?
C33 C36 H36A . . 108.7 ?
C33 C36 H36B . . 108.7 ?
H36A C36 H36B . . 107.6 ?
O5 C37 C38 . . 116.1(3) ?
O5 C37 C42 . . 123.0(3) ?
C38 C37 C42 . . 120.9(4) ?
C37 C38 H38 . . 120.5 ?
C37 C38 C39 . . 118.9(3) ?
C39 C38 H38 . . 120.5 ?
C38 C39 H39 . . 119.5 ?
C38 C39 C40 . . 121.0(4) ?
C40 C39 H39 . . 119.5 ?
C39 C40 H40 . . 120.6 ?
C41 C40 C39 . . 118.8(4) ?
C41 C40 H40 . . 120.6 ?
O6 C41 C40 . . 115.9(3) ?
O6 C41 C42 . . 122.9(3) ?
C42 C41 C40 . . 121.2(3) ?
C37 C42 H42 . . 120.5 ?
C41 C42 C37 . . 119.1(3) ?
C41 C42 H42 . . 120.5 ?
C44 C43 Cl1 . . 119.8(3) ?
C44 C43 C48 . . 121.6(4) ?
C48 C43 Cl1 . . 118.6(3) ?
C43 C44 H44 . . 120.3 ?
C43 C44 C45 . . 119.5(4) ?
C45 C44 H44 . . 120.3 ?
C44 C45 H45 . . 120.1 ?
C44 C45 C46 . . 119.8(4) ?
C46 C45 H45 . . 120.1 ?
C45 C46 H46 . . 119.9 ?
C47 C46 C45 . . 120.2(4) ?
C47 C46 H46 . . 119.9 ?
C46 C47 H47 . . 119.7 ?
C46 C47 C48 . . 120.6(4) ?
C48 C47 H47 . . 119.7 ?
C43 C48 C47 . . 118.3(4) ?
C43 C48 H48 . . 120.8 ?
C47 C48 H48 . . 120.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 . 1.207(4) ?
O2 C15 . 1.410(5) ?
O2 C16 . 1.374(5) ?
O3 C20 . 1.353(5) ?
O3 C22 . 1.420(5) ?
O4 C29 . 1.214(4) ?
O5 C36 . 1.415(5) ?
O5 C37 . 1.362(4) ?
O6 C1 . 1.420(4) ?
O6 C41 . 1.363(4) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 C2 . 1.504(5) ?
C2 C3 . 1.393(5) ?
C2 C7 . 1.389(5) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.382(5) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.376(5) ?
C5 C6 . 1.404(5) ?
C5 C8 . 1.472(5) ?
C6 C7 . 1.377(5) ?
C6 C10 . 1.491(5) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.396(5) ?
C8 C11 . 1.376(5) ?
C9 C10 . 1.479(5) ?
C9 C14 . 1.383(5) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.390(5) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.387(5) ?
C13 C14 . 1.386(5) ?
C13 C15 . 1.495(5) ?
C14 H14 . 0.9500 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.385(5) ?
C16 C21 . 1.372(5) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.378(6) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.383(6) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.382(5) ?
C20 C21 . 1.392(5) ?
C21 H21 . 0.9500 ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 C23 . 1.502(5) ?
C23 C24 . 1.383(5) ?
C23 C28 . 1.393(5) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.377(5) ?
C25 C26 . 1.402(5) ?
C25 C29 . 1.492(5) ?
C26 C27 . 1.377(5) ?
C26 C31 . 1.473(5) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.401(5) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.479(5) ?
C30 C31 . 1.400(5) ?
C30 C32 . 1.371(5) ?
C31 C35 . 1.370(5) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.382(5) ?
C33 C34 . 1.392(5) ?
C33 C36 . 1.509(5) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.389(5) ?
C35 H35 . 0.9500 ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 C38 . 1.377(5) ?
C37 C42 . 1.388(5) ?
C38 H38 . 0.9500 ?
C38 C39 . 1.384(6) ?
C39 H39 . 0.9500 ?
C39 C40 . 1.387(6) ?
C40 H40 . 0.9500 ?
C40 C41 . 1.377(5) ?
C41 C42 . 1.375(5) ?
C42 H42 . 0.9500 ?
Cl1 C43 . 1.732(4) ?
C43 C44 . 1.362(5) ?
C43 C48 . 1.371(6) ?
C44 H44 . 0.9500 ?
C44 C45 . 1.372(6) ?
C45 H45 . 0.9500 ?
C45 C46 . 1.373(7) ?
C46 H46 . 0.9500 ?
C46 C47 . 1.364(7) ?
C47 H47 . 0.9500 ?
C47 C48 . 1.381(7) ?
C48 H48 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C18 H18 Cl1 1_665 0.95 2.83 3.547(4) 133 yes
C35 H35 O1 1_455 0.95 2.58 3.491(5) 161 y
C46 H46 O6 1_666 0.95 2.55 3.418(5) 152 y
C1 H1A Cg2 1_545 0.99 2.95 3.610(4) 125 y
C22 H22A Cg1 1_565 0.99 2.73 3.711(4) 170 yes
C36 H36B Cg15 1_454 0.99 2.84 3.713(4) 148 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C16 C17 C18 . . . . 178.9(3) ?
O2 C16 C21 C20 . . . . -178.5(3) ?
O3 C20 C21 C16 . . . . 179.4(3) ?
O3 C22 C23 C24 . . . . -30.7(5) ?
O3 C22 C23 C28 . . . . 152.4(3) ?
O4 C29 C30 C31 . . . . -179.6(4) ?
O4 C29 C30 C32 . . . . -3.9(7) ?
O5 C37 C38 C39 . . . . 179.1(3) ?
O5 C37 C42 C41 . . . . -178.6(3) ?
O6 C1 C2 C3 . . . . -165.4(3) ?
O6 C1 C2 C7 . . . . 12.6(5) ?
O6 C41 C42 C37 . . . . 179.0(3) ?
C1 O6 C41 C40 . . . . -160.6(3) ?
C1 O6 C41 C42 . . . . 19.3(5) ?
C1 C2 C3 C4 . . . . 175.2(4) ?
C1 C2 C7 C6 . . . . -175.9(3) ?
C2 C3 C4 C5 . . . . 0.5(6) ?
C3 C2 C7 C6 . . . . 2.1(5) ?
C3 C4 C5 C6 . . . . 2.3(5) ?
C3 C4 C5 C8 . . . . -172.2(4) ?
C4 C5 C6 C7 . . . . -3.1(5) ?
C4 C5 C6 C10 . . . . -179.0(3) ?
C4 C5 C8 C9 . . . . 174.1(4) ?
C4 C5 C8 C11 . . . . -3.6(7) ?
C5 C6 C7 C2 . . . . 0.8(5) ?
C5 C6 C10 O1 . . . . -173.4(4) ?
C5 C6 C10 C9 . . . . 6.1(4) ?
C5 C8 C9 C10 . . . . 4.8(4) ?
C5 C8 C9 C14 . . . . -172.1(3) ?
C5 C8 C11 C12 . . . . 173.4(4) ?
C6 C5 C8 C9 . . . . -0.9(4) ?
C6 C5 C8 C11 . . . . -178.6(4) ?
C7 C2 C3 C4 . . . . -2.9(5) ?
C7 C6 C10 O1 . . . . 11.1(6) ?
C7 C6 C10 C9 . . . . -169.4(4) ?
C8 C5 C6 C7 . . . . 172.6(3) ?
C8 C5 C6 C10 . . . . -3.3(4) ?
C8 C9 C10 O1 . . . . 172.7(4) ?
C8 C9 C10 C6 . . . . -6.7(4) ?
C8 C9 C14 C13 . . . . -2.0(5) ?
C8 C11 C12 C13 . . . . -1.6(6) ?
C9 C8 C11 C12 . . . . -4.0(5) ?
C10 C6 C7 C2 . . . . 175.7(3) ?
C10 C9 C14 C13 . . . . -178.2(4) ?
C11 C8 C9 C10 . . . . -177.2(3) ?
C11 C8 C9 C14 . . . . 5.9(6) ?
C11 C12 C13 C14 . . . . 5.5(6) ?
C11 C12 C13 C15 . . . . -170.5(4) ?
C12 C13 C14 C9 . . . . -3.6(5) ?
C12 C13 C15 O2 . . . . 168.8(3) ?
C14 C9 C10 O1 . . . . -10.7(7) ?
C14 C9 C10 C6 . . . . 169.9(4) ?
C14 C13 C15 O2 . . . . -7.0(5) ?
C15 O2 C16 C17 . . . . 158.0(3) ?
C15 O2 C16 C21 . . . . -23.6(5) ?
C15 C13 C14 C9 . . . . 172.1(3) ?
C16 O2 C15 C13 . . . . 91.6(4) ?
C16 C17 C18 C19 . . . . -0.7(6) ?
C17 C16 C21 C20 . . . . -0.2(6) ?
C17 C18 C19 C20 . . . . 0.7(6) ?
C18 C19 C20 O3 . . . . -179.7(3) ?
C18 C19 C20 C21 . . . . -0.3(6) ?
C19 C20 C21 C16 . . . . 0.1(5) ?
C20 O3 C22 C23 . . . . -80.0(4) ?
C21 C16 C17 C18 . . . . 0.5(6) ?
C22 O3 C20 C19 . . . . -165.2(3) ?
C22 O3 C20 C21 . . . . 15.4(5) ?
C22 C23 C24 C25 . . . . -174.6(3) ?
C22 C23 C28 C27 . . . . 174.6(3) ?
C23 C24 C25 C26 . . . . -0.1(5) ?
C23 C24 C25 C29 . . . . 174.4(3) ?
C24 C23 C28 C27 . . . . -2.3(5) ?
C24 C25 C26 C27 . . . . -1.9(5) ?
C24 C25 C26 C31 . . . . 174.7(3) ?
C24 C25 C29 O4 . . . . 4.5(6) ?
C24 C25 C29 C30 . . . . -173.6(4) ?
C25 C26 C27 C28 . . . . 1.8(5) ?
C25 C26 C31 C30 . . . . 0.0(4) ?
C25 C26 C31 C35 . . . . -177.1(4) ?
C25 C29 C30 C31 . . . . -1.5(4) ?
C25 C29 C30 C32 . . . . 174.2(4) ?
C26 C25 C29 O4 . . . . 179.6(4) ?
C26 C25 C29 C30 . . . . 1.5(4) ?
C26 C27 C28 C23 . . . . 0.3(6) ?
C26 C31 C35 C34 . . . . 174.0(4) ?
C27 C26 C31 C30 . . . . 176.1(4) ?
C27 C26 C31 C35 . . . . -1.0(7) ?
C28 C23 C24 C25 . . . . 2.2(5) ?
C29 C25 C26 C27 . . . . -177.5(3) ?
C29 C25 C26 C31 . . . . -0.9(4) ?
C29 C30 C31 C26 . . . . 1.0(4) ?
C29 C30 C31 C35 . . . . 178.4(3) ?
C29 C30 C32 C33 . . . . -174.1(4) ?
C30 C31 C35 C34 . . . . -2.8(5) ?
C30 C32 C33 C34 . . . . -4.0(5) ?
C30 C32 C33 C36 . . . . 171.1(3) ?
C31 C26 C27 C28 . . . . -173.9(4) ?
C31 C30 C32 C33 . . . . 1.2(5) ?
C32 C30 C31 C26 . . . . -175.2(3) ?
C32 C30 C31 C35 . . . . 2.3(5) ?
C32 C33 C34 C35 . . . . 3.5(5) ?
C32 C33 C36 O5 . . . . 33.9(5) ?
C33 C34 C35 C31 . . . . 0.0(6) ?
C34 C33 C36 O5 . . . . -151.0(3) ?
C36 O5 C37 C38 . . . . 167.2(3) ?
C36 O5 C37 C42 . . . . -13.0(5) ?
C36 C33 C34 C35 . . . . -171.7(3) ?
C37 O5 C36 C33 . . . . 78.4(4) ?
C37 C38 C39 C40 . . . . 0.1(6) ?
C38 C37 C42 C41 . . . . 1.3(5) ?
C38 C39 C40 C41 . . . . 0.0(6) ?
C39 C40 C41 O6 . . . . -179.6(3) ?
C39 C40 C41 C42 . . . . 0.5(5) ?
C40 C41 C42 C37 . . . . -1.2(5) ?
C41 O6 C1 C2 . . . . -90.6(4) ?
C42 C37 C38 C39 . . . . -0.7(5) ?
Cl1 C43 C44 C45 . . . . -177.9(3) ?
Cl1 C43 C48 C47 . . . . 177.0(4) ?
C43 C44 C45 C46 . . . . 0.5(6) ?
C44 C43 C48 C47 . . . . -2.2(7) ?
C44 C45 C46 C47 . . . . -1.4(7) ?
C45 C46 C47 C48 . . . . 0.5(7) ?
C46 C47 C48 C43 . . . . 1.3(7) ?
C48 C43 C44 C45 . . . . 1.3(7) ?

_cod_database_fobs_code 2243981
