#------------------------------------------------------------------------------
#$Date: 2022-02-10 00:57:06 +0200 (Thu, 10 Feb 2022) $
#$Revision: 272888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129698.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_7129698
loop_
_publ_author_name
'Ozawa, Narito'
'Shivakumar, Kilingaru I.'
'Murugavel, Muthuchamy'
'Inaba, Yuya'
'Yoneda, Tomoki'
'Ide, Yuki'
'Pirillo, Jenny'
'Hijikata, Yuh'
'Inokuma, Yasuhide'
_publ_section_title
;
 Alkali metal ion binding using cyclic polyketones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00361A
_journal_year                    2022
_chemical_formula_moiety         'C42 H60 O12, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H64 Cl4 O12'
_chemical_formula_weight         926.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.739(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2562(7)
_cell_length_b                   11.1760(3)
_cell_length_c                   22.0433(7)
_cell_measurement_reflns_used    30051
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.1100
_cell_measurement_theta_min      2.1380
_cell_volume                     4793.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.019
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         10420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0601P)²+4.1989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8860
_reflns_number_total             10420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00361a2.cif
_cod_data_source_block           compound_6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129698
_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   0.863
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58626(8) 0.77883(15) 0.90926(7) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.64514(8) 0.80595(15) 0.88718(8) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.62757(8) 0.74575(15) 0.81958(8) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.56407(9) 0.79133(15) 0.76318(8) 0.0213(3) Uani 1 1 d . . . . .
H1 H 0.574185 0.871023 0.749646 0.026 Uiso 1 1 calc R U . . .
H2 H 0.527055 0.801615 0.779182 0.026 Uiso 1 1 calc R U . . .
C5 C 0.53821(9) 0.70998(16) 0.70295(8) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.536901 0.626800 0.717839 0.027 Uiso 1 1 calc R U . . .
H4 H 0.490570 0.733351 0.674060 0.027 Uiso 1 1 calc R U . . .
C6 C 0.58118(10) 0.71308(15) 0.66279(8) 0.0251(4) Uani 1 1 d . . . . .
C7 C 0.56258(11) 0.62076(16) 0.60615(9) 0.0286(4) Uani 1 1 d . . . . .
C8 C 0.57332(9) 0.49447(15) 0.63611(8) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.64338(9) 0.46736(16) 0.68937(9) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.650122 0.515934 0.729064 0.032 Uiso 1 1 calc R U . . .
H6 H 0.678898 0.491519 0.673424 0.032 Uiso 1 1 calc R U . . .
C10 C 0.65345(9) 0.33679(16) 0.70892(9) 0.0249(4) Uani 1 1 d . . . . .
H7 H 0.698540 0.326536 0.746576 0.030 Uiso 1 1 calc R U . . .
H8 H 0.617322 0.311637 0.723835 0.030 Uiso 1 1 calc R U . . .
C11 C 0.65054(8) 0.25771(15) 0.65235(8) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.64059(8) 0.12261(15) 0.65941(8) 0.0203(3) Uani 1 1 d . . . . .
C13 C 0.56465(8) 0.10839(14) 0.64838(8) 0.0193(3) Uani 1 1 d . . . . .
C14 C 0.51189(9) 0.12518(18) 0.57849(9) 0.0271(4) Uani 1 1 d . . . . .
H9 H 0.517492 0.061003 0.550106 0.032 Uiso 1 1 calc R U . . .
H10 H 0.520228 0.202690 0.561267 0.032 Uiso 1 1 calc R U . . .
C15 C 0.43890(9) 0.12286(17) 0.57393(9) 0.0275(4) Uani 1 1 d . . . . .
H11 H 0.435041 0.179232 0.606911 0.033 Uiso 1 1 calc R U . . .
H12 H 0.407413 0.150718 0.529378 0.033 Uiso 1 1 calc R U . . .
C16 C 0.41673(8) 0.00016(15) 0.58593(8) 0.0195(3) Uani 1 1 d . . . . .
C17 C 0.34967(8) -0.00875(15) 0.59681(8) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.36542(8) 0.04927(15) 0.66503(8) 0.0200(3) Uani 1 1 d . . . . .
C19 C 0.40804(10) -0.02338(17) 0.72476(8) 0.0283(4) Uani 1 1 d . . . . .
H13 H 0.450462 -0.049260 0.720186 0.034 Uiso 1 1 calc R U . . .
H14 H 0.382046 -0.096220 0.725928 0.034 Uiso 1 1 calc R U . . .
C20 C 0.42784(9) 0.04265(19) 0.78980(8) 0.0281(4) Uani 1 1 d . . . . .
H15 H 0.465011 -0.002005 0.824920 0.034 Uiso 1 1 calc R U . . .
H16 H 0.446096 0.122415 0.785845 0.034 Uiso 1 1 calc R U . . .
C21 C 0.36839(9) 0.05847(15) 0.81028(8) 0.0212(3) Uani 1 1 d . . . . .
C22 C 0.38378(9) 0.12673(16) 0.87548(8) 0.0236(4) Uani 1 1 d . . . . .
C23 C 0.39779(9) 0.25855(16) 0.86538(8) 0.0218(3) Uani 1 1 d . . . . .
C24 C 0.34085(10) 0.32681(16) 0.81198(9) 0.0284(4) Uani 1 1 d . . . . .
H17 H 0.297297 0.313180 0.817238 0.034 Uiso 1 1 calc R U . . .
H18 H 0.335084 0.294985 0.768139 0.034 Uiso 1 1 calc R U . . .
C25 C 0.35429(10) 0.46036(16) 0.81360(9) 0.0276(4) Uani 1 1 d . . . . .
H19 H 0.398671 0.473866 0.809975 0.033 Uiso 1 1 calc R U . . .
H20 H 0.317786 0.498124 0.774690 0.033 Uiso 1 1 calc R U . . .
C26 C 0.35642(8) 0.52014(15) 0.87573(9) 0.0227(3) Uani 1 1 d . . . . .
C27 C 0.37388(9) 0.65503(16) 0.88339(10) 0.0271(4) Uani 1 1 d . . . . .
C28 C 0.44119(9) 0.67329(16) 0.87385(9) 0.0256(4) Uani 1 1 d . . . . .
C29 C 0.50632(9) 0.63094(18) 0.92913(9) 0.0284(4) Uani 1 1 d . . . . .
H21 H 0.501660 0.544788 0.936931 0.034 Uiso 1 1 calc R U . . .
H22 H 0.512254 0.674467 0.970194 0.034 Uiso 1 1 calc R U . . .
C30 C 0.57033(9) 0.64887(17) 0.91534(10) 0.0271(4) Uani 1 1 d . . . . .
H23 H 0.610071 0.611908 0.951631 0.033 Uiso 1 1 calc R U . . .
H24 H 0.564019 0.606978 0.873714 0.033 Uiso 1 1 calc R U . . .
C31 C 0.65220(10) 0.94106(17) 0.88111(9) 0.0297(4) Uani 1 1 d . . . . .
H25 H 0.662492 0.978937 0.924158 0.044 Uiso 1 1 calc R U . . .
H26 H 0.609079 0.973403 0.848288 0.044 Uiso 1 1 calc R U . . .
H27 H 0.689570 0.957468 0.866988 0.044 Uiso 1 1 calc R U . . .
C32 C 0.71164(9) 0.75389(19) 0.93932(9) 0.0281(4) Uani 1 1 d . . . . .
H28 H 0.750461 0.776040 0.928382 0.042 Uiso 1 1 calc R U . . .
H29 H 0.707977 0.666524 0.939842 0.042 Uiso 1 1 calc R U . . .
H30 H 0.719007 0.785835 0.983069 0.042 Uiso 1 1 calc R U . . .
C33 C 0.48709(13) 0.63825(18) 0.55816(9) 0.0403(5) Uani 1 1 d . . . . .
H31 H 0.457061 0.616258 0.580406 0.061 Uiso 1 1 calc R U . . .
H32 H 0.476755 0.587385 0.519101 0.061 Uiso 1 1 calc R U . . .
H33 H 0.479350 0.722257 0.544389 0.061 Uiso 1 1 calc R U . . .
C34 C 0.61013(15) 0.6369(2) 0.56969(12) 0.0483(6) Uani 1 1 d . . . . .
H34 H 0.599642 0.712940 0.545502 0.072 Uiso 1 1 calc R U . . .
H35 H 0.603041 0.570841 0.538380 0.072 Uiso 1 1 calc R U . . .
H36 H 0.658086 0.637239 0.601898 0.072 Uiso 1 1 calc R U . . .
C35 C 0.65648(10) 0.05343(16) 0.60701(10) 0.0287(4) Uani 1 1 d . . . . .
H37 H 0.705775 0.058459 0.617403 0.043 Uiso 1 1 calc R U . . .
H38 H 0.630476 0.088303 0.563195 0.043 Uiso 1 1 calc R U . . .
H39 H 0.643318 -0.030616 0.607001 0.043 Uiso 1 1 calc R U . . .
C36 C 0.68763(10) 0.08016(18) 0.72887(10) 0.0306(4) Uani 1 1 d . . . . .
H40 H 0.684218 -0.006976 0.731485 0.046 Uiso 1 1 calc R U . . .
H41 H 0.673618 0.117962 0.761586 0.046 Uiso 1 1 calc R U . . .
H42 H 0.735219 0.102291 0.738055 0.046 Uiso 1 1 calc R U . . .
C37 C 0.32974(10) -0.14057(17) 0.59626(10) 0.0287(4) Uani 1 1 d . . . . .
H43 H 0.288543 -0.146692 0.605659 0.043 Uiso 1 1 calc R U . . .
H44 H 0.367603 -0.184237 0.630177 0.043 Uiso 1 1 calc R U . . .
H45 H 0.320315 -0.175129 0.552600 0.043 Uiso 1 1 calc R U . . .
C38 C 0.29229(9) 0.05959(18) 0.54177(9) 0.0273(4) Uani 1 1 d . . . . .
H46 H 0.289295 0.032074 0.498475 0.041 Uiso 1 1 calc R U . . .
H47 H 0.302484 0.145455 0.546382 0.041 Uiso 1 1 calc R U . . .
H48 H 0.248417 0.044920 0.545267 0.041 Uiso 1 1 calc R U . . .
C39 C 0.44717(11) 0.07143(19) 0.93054(9) 0.0339(4) Uani 1 1 d . . . . .
H49 H 0.487871 0.086707 0.921325 0.051 Uiso 1 1 calc R U . . .
H50 H 0.440500 -0.015076 0.932249 0.051 Uiso 1 1 calc R U . . .
H51 H 0.453620 0.107318 0.973202 0.051 Uiso 1 1 calc R U . . .
C40 C 0.32166(12) 0.1194(2) 0.89403(11) 0.0387(5) Uani 1 1 d . . . . .
H52 H 0.328199 0.174762 0.930575 0.058 Uiso 1 1 calc R U . . .
H53 H 0.317201 0.037625 0.907807 0.058 Uiso 1 1 calc R U . . .
H54 H 0.279902 0.141266 0.855570 0.058 Uiso 1 1 calc R U . . .
C41 C 0.31480(10) 0.72158(19) 0.82886(13) 0.0441(6) Uani 1 1 d . . . . .
H55 H 0.271141 0.700224 0.831258 0.066 Uiso 1 1 calc R U . . .
H56 H 0.313407 0.698916 0.785389 0.066 Uiso 1 1 calc R U . . .
H57 H 0.322152 0.808069 0.835136 0.066 Uiso 1 1 calc R U . . .
C42 C 0.38175(11) 0.69818(19) 0.95215(12) 0.0396(5) Uani 1 1 d . . . . .
H58 H 0.398541 0.780853 0.958840 0.059 Uiso 1 1 calc R U . . .
H59 H 0.414632 0.646758 0.986225 0.059 Uiso 1 1 calc R U . . .
H60 H 0.337098 0.694506 0.955302 0.059 Uiso 1 1 calc R U . . .
O1 O 0.55606(7) 0.85870(12) 0.92286(6) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.66205(7) 0.66509(13) 0.81263(6) 0.0319(3) Uani 1 1 d . . . . .
O3 O 0.62604(9) 0.78607(13) 0.67272(7) 0.0404(4) Uani 1 1 d . . . . .
O4 O 0.52780(6) 0.42063(11) 0.61784(6) 0.0269(3) Uani 1 1 d . . . . .
O5 O 0.65498(7) 0.29862(11) 0.60357(7) 0.0283(3) Uani 1 1 d . . . . .
O6 O 0.54777(6) 0.08962(12) 0.69385(6) 0.0273(3) Uani 1 1 d . . . . .
O7 O 0.44941(7) -0.08753(12) 0.58568(7) 0.0312(3) Uani 1 1 d . . . . .
O8 O 0.34715(7) 0.14989(11) 0.66977(6) 0.0285(3) Uani 1 1 d . . . . .
O9 O 0.31254(7) 0.01713(12) 0.77815(6) 0.0304(3) Uani 1 1 d . . . . .
O10 O 0.45251(6) 0.30477(12) 0.89805(6) 0.0290(3) Uani 1 1 d . . . . .
O11 O 0.34322(7) 0.46696(11) 0.91675(7) 0.0305(3) Uani 1 1 d . . . . .
O12 O 0.44124(7) 0.71704(15) 0.82383(7) 0.0406(4) Uani 1 1 d . . . . .
C43 C 0.57483(13) 0.2766(2) 0.84092(13) 0.0511(6) Uani 1 1 d . . . . .
H61 H 0.555585 0.257042 0.873829 0.061 Uiso 1 1 calc R U . . .
H62 H 0.577102 0.201578 0.817974 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.52013(3) 0.37808(6) 0.78286(3) 0.05039(16) Uani 1 1 d . . . . .
Cl2 Cl 0.65795(4) 0.33405(10) 0.88212(4) 0.0831(3) Uani 1 1 d . . . . .
C44 C 0.36659(12) 0.4171(2) 0.61401(13) 0.0455(5) Uani 1 1 d . . . . .
H63 H 0.408744 0.409295 0.605534 0.055 Uiso 1 1 calc R U . . .
H64 H 0.362400 0.344262 0.637665 0.055 Uiso 1 1 calc R U . . .
Cl3 Cl 0.29519(4) 0.42722(9) 0.53823(4) 0.0748(2) Uani 1 1 d . . . . .
Cl4 Cl 0.37444(3) 0.54331(6) 0.66480(3) 0.05100(16) 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 0.0033 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
O1 C1 C30 121.96(15) . . ?
O1 C1 C2 120.88(15) . . ?
C30 C1 C2 117.13(14) . . ?
C31 C2 C32 110.32(15) . . ?
C31 C2 C3 109.96(14) . . ?
C32 C2 C3 110.57(14) . . ?
C31 C2 C1 110.00(14) . . ?
C32 C2 C1 108.00(13) . . ?
C3 C2 C1 107.94(13) . . ?
O2 C3 C4 122.27(15) . . ?
O2 C3 C2 121.70(15) . . ?
C4 C3 C2 116.01(13) . . ?
C3 C4 C5 114.04(14) . . ?
C6 C5 C4 114.11(15) . . ?
O3 C6 C5 122.06(16) . . ?
O3 C6 C7 121.69(16) . . ?
C5 C6 C7 116.20(16) . . ?
C34 C7 C8 108.55(16) . . ?
C34 C7 C33 110.47(18) . . ?
C8 C7 C33 110.23(16) . . ?
C34 C7 C6 109.69(17) . . ?
C8 C7 C6 108.73(14) . . ?
C33 C7 C6 109.14(15) . . ?
O4 C8 C9 121.86(16) . . ?
O4 C8 C7 121.52(16) . . ?
C9 C8 C7 116.62(15) . . ?
C8 C9 C10 113.42(14) . . ?
C11 C10 C9 112.05(15) . . ?
O5 C11 C10 121.51(16) . . ?
O5 C11 C12 121.62(15) . . ?
C10 C11 C12 116.86(14) . . ?
C36 C12 C35 110.11(15) . . ?
C36 C12 C13 110.33(14) . . ?
C35 C12 C13 111.28(14) . . ?
C36 C12 C11 110.13(14) . . ?
C35 C12 C11 109.66(14) . . ?
C13 C12 C11 105.23(13) . . ?
O6 C13 C14 121.38(15) . . ?
O6 C13 C12 121.85(15) . . ?
C14 C13 C12 116.69(14) . . ?
C13 C14 C15 112.73(14) . . ?
C16 C15 C14 112.84(15) . . ?
O7 C16 C15 121.24(15) . . ?
O7 C16 C17 121.35(15) . . ?
C15 C16 C17 117.40(14) . . ?
C37 C17 C38 110.09(14) . . ?
C37 C17 C16 109.34(14) . . ?
C38 C17 C16 109.61(13) . . ?
C37 C17 C18 111.23(14) . . ?
C38 C17 C18 110.65(14) . . ?
C16 C17 C18 105.83(13) . . ?
O8 C18 C19 121.96(15) . . ?
O8 C18 C17 121.57(15) . . ?
C19 C18 C17 116.38(14) . . ?
C18 C19 C20 113.99(15) . . ?
C21 C20 C19 113.10(16) . . ?
O9 C21 C20 121.59(16) . . ?
O9 C21 C22 121.85(15) . . ?
C20 C21 C22 116.53(15) . . ?
C40 C22 C39 110.11(16) . . ?
C40 C22 C23 109.11(15) . . ?
C39 C22 C23 109.94(15) . . ?
C40 C22 C21 109.88(16) . . ?
C39 C22 C21 109.11(14) . . ?
C23 C22 C21 108.67(13) . . ?
O10 C23 C24 121.64(17) . . ?
O10 C23 C22 121.26(16) . . ?
C24 C23 C22 117.09(15) . . ?
C23 C24 C25 113.20(15) . . ?
C26 C25 C24 113.19(15) . . ?
O11 C26 C25 122.12(16) . . ?
O11 C26 C27 121.13(17) . . ?
C25 C26 C27 116.72(15) . . ?
C42 C27 C41 110.52(18) . . ?
C42 C27 C28 110.80(15) . . ?
C41 C27 C28 109.90(16) . . ?
C42 C27 C26 109.91(15) . . ?
C41 C27 C26 107.58(15) . . ?
C28 C27 C26 108.03(14) . . ?
O12 C28 C29 121.88(16) . . ?
O12 C28 C27 121.39(17) . . ?
C29 C28 C27 116.72(15) . . ?
C28 C29 C30 113.68(15) . . ?
C1 C30 C29 113.26(15) . . ?
Cl2 C43 Cl1 112.03(15) . . ?
Cl3 C44 Cl4 112.19(13) . . ?
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 O1 1.206(2) . ?
C1 C30 1.510(2) . ?
C1 C2 1.545(2) . ?
C2 C31 1.529(2) . ?
C2 C32 1.533(2) . ?
C2 C3 1.538(2) . ?
C3 O2 1.210(2) . ?
C3 C4 1.509(2) . ?
C4 C5 1.518(2) . ?
C5 C6 1.507(2) . ?
C6 O3 1.206(2) . ?
C6 C7 1.543(2) . ?
C7 C34 1.534(3) . ?
C7 C8 1.536(2) . ?
C7 C33 1.538(3) . ?
C8 O4 1.211(2) . ?
C8 C9 1.510(3) . ?
C9 C10 1.512(3) . ?
C10 C11 1.509(2) . ?
C11 O5 1.207(2) . ?
C11 C12 1.541(2) . ?
C12 C36 1.528(2) . ?
C12 C35 1.536(2) . ?
C12 C13 1.541(2) . ?
C13 O6 1.211(2) . ?
C13 C14 1.508(2) . ?
C14 C15 1.514(2) . ?
C15 C16 1.508(2) . ?
C16 O7 1.203(2) . ?
C16 C17 1.541(2) . ?
C17 C37 1.532(2) . ?
C17 C38 1.534(2) . ?
C17 C18 1.546(2) . ?
C18 O8 1.208(2) . ?
C18 C19 1.501(2) . ?
C19 C20 1.514(2) . ?
C20 C21 1.514(2) . ?
C21 O9 1.203(2) . ?
C21 C22 1.541(2) . ?
C22 C40 1.534(3) . ?
C22 C39 1.534(2) . ?
C22 C23 1.537(3) . ?
C23 O10 1.210(2) . ?
C23 C24 1.512(2) . ?
C24 C25 1.517(3) . ?
C25 C26 1.508(3) . ?
C26 O11 1.206(2) . ?
C26 C27 1.545(2) . ?
C27 C42 1.534(3) . ?
C27 C41 1.536(3) . ?
C27 C28 1.541(2) . ?
C28 O12 1.207(2) . ?
C28 C29 1.506(2) . ?
C29 C30 1.522(2) . ?
C43 Cl2 1.751(3) . ?
C43 Cl1 1.755(3) . ?
C44 Cl3 1.751(3) . ?
C44 Cl4 1.766(3) . ?
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
C4 H2 O12 0.99 2.58 3.479(2) 151.7 . yes
C9 H5 O2 0.99 2.42 3.399(2) 169.7 . yes
C10 H8 Cl1 0.99 2.95 3.8236(19) 148.3 . yes
C25 H20 O9 0.99 2.55 3.361(2) 139.6 2_556 yes
C43 H61 O10 0.99 2.51 3.329(3) 139.6 . yes
C44 H63 O4 0.99 2.44 3.394(3) 162.2 . yes
C44 H64 O8 0.99 2.35 3.318(3) 166.5 . 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 C31 -4.4(2) . . . . ?
C30 C1 C2 C31 177.80(15) . . . . ?
O1 C1 C2 C32 116.07(17) . . . . ?
C30 C1 C2 C32 -61.76(19) . . . . ?
O1 C1 C2 C3 -124.36(16) . . . . ?
C30 C1 C2 C3 57.81(18) . . . . ?
C31 C2 C3 O2 125.09(18) . . . . ?
C32 C2 C3 O2 3.0(2) . . . . ?
C1 C2 C3 O2 -114.91(18) . . . . ?
C31 C2 C3 C4 -56.30(19) . . . . ?
C32 C2 C3 C4 -178.37(14) . . . . ?
C1 C2 C3 C4 63.70(18) . . . . ?
O2 C3 C4 C5 13.7(2) . . . . ?
C2 C3 C4 C5 -164.85(14) . . . . ?
C3 C4 C5 C6 -74.18(19) . . . . ?
C4 C5 C6 O3 -9.8(3) . . . . ?
C4 C5 C6 C7 172.65(15) . . . . ?
O3 C6 C7 C34 1.6(3) . . . . ?
C5 C6 C7 C34 179.16(17) . . . . ?
O3 C6 C7 C8 120.2(2) . . . . ?
C5 C6 C7 C8 -62.3(2) . . . . ?
O3 C6 C7 C33 -119.5(2) . . . . ?
C5 C6 C7 C33 58.0(2) . . . . ?
C34 C7 C8 O4 -115.4(2) . . . . ?
C33 C7 C8 O4 5.7(2) . . . . ?
C6 C7 C8 O4 125.34(18) . . . . ?
C34 C7 C8 C9 64.6(2) . . . . ?
C33 C7 C8 C9 -174.25(15) . . . . ?
C6 C7 C8 C9 -54.7(2) . . . . ?
O4 C8 C9 C10 8.8(2) . . . . ?
C7 C8 C9 C10 -171.22(15) . . . . ?
C8 C9 C10 C11 63.9(2) . . . . ?
C9 C10 C11 O5 15.1(2) . . . . ?
C9 C10 C11 C12 -164.07(14) . . . . ?
O5 C11 C12 C36 136.03(17) . . . . ?
C10 C11 C12 C36 -44.82(19) . . . . ?
O5 C11 C12 C35 14.7(2) . . . . ?
C10 C11 C12 C35 -166.14(14) . . . . ?
O5 C11 C12 C13 -105.07(17) . . . . ?
C10 C11 C12 C13 74.08(17) . . . . ?
C36 C12 C13 O6 13.7(2) . . . . ?
C35 C12 C13 O6 136.23(17) . . . . ?
C11 C12 C13 O6 -105.07(18) . . . . ?
C36 C12 C13 C14 -169.29(15) . . . . ?
C35 C12 C13 C14 -46.8(2) . . . . ?
C11 C12 C13 C14 71.94(18) . . . . ?
O6 C13 C14 C15 3.3(2) . . . . ?
C12 C13 C14 C15 -173.75(15) . . . . ?
C13 C14 C15 C16 -70.3(2) . . . . ?
C14 C15 C16 O7 -13.7(2) . . . . ?
C14 C15 C16 C17 167.73(14) . . . . ?
O7 C16 C17 C37 -8.1(2) . . . . ?
C15 C16 C17 C37 170.45(15) . . . . ?
O7 C16 C17 C38 -128.85(17) . . . . ?
C15 C16 C17 C38 49.69(19) . . . . ?
O7 C16 C17 C18 111.80(17) . . . . ?
C15 C16 C17 C18 -69.65(17) . . . . ?
C37 C17 C18 O8 -140.07(17) . . . . ?
C38 C17 C18 O8 -17.4(2) . . . . ?
C16 C17 C18 O8 101.28(18) . . . . ?
C37 C17 C18 C19 43.4(2) . . . . ?
C38 C17 C18 C19 166.07(15) . . . . ?
C16 C17 C18 C19 -75.27(18) . . . . ?
O8 C18 C19 C20 -2.4(3) . . . . ?
C17 C18 C19 C20 174.13(15) . . . . ?
C18 C19 C20 C21 73.2(2) . . . . ?
C19 C20 C21 O9 2.9(2) . . . . ?
C19 C20 C21 C22 -179.03(15) . . . . ?
O9 C21 C22 C40 6.1(2) . . . . ?
C20 C21 C22 C40 -171.98(16) . . . . ?
O9 C21 C22 C39 126.94(18) . . . . ?
C20 C21 C22 C39 -51.2(2) . . . . ?
O9 C21 C22 C23 -113.18(18) . . . . ?
C20 C21 C22 C23 68.70(18) . . . . ?
C40 C22 C23 O10 121.21(18) . . . . ?
C39 C22 C23 O10 0.4(2) . . . . ?
C21 C22 C23 O10 -118.99(17) . . . . ?
C40 C22 C23 C24 -60.0(2) . . . . ?
C39 C22 C23 C24 179.10(15) . . . . ?
C21 C22 C23 C24 59.75(19) . . . . ?
O10 C23 C24 C25 -11.3(2) . . . . ?
C22 C23 C24 C25 169.94(15) . . . . ?
C23 C24 C25 C26 -64.7(2) . . . . ?
C24 C25 C26 O11 -5.5(2) . . . . ?
C24 C25 C26 C27 176.69(15) . . . . ?
O11 C26 C27 C42 8.4(2) . . . . ?
C25 C26 C27 C42 -173.75(15) . . . . ?
O11 C26 C27 C41 -112.0(2) . . . . ?
C25 C26 C27 C41 65.9(2) . . . . ?
O11 C26 C27 C28 129.41(17) . . . . ?
C25 C26 C27 C28 -52.7(2) . . . . ?
C42 C27 C28 O12 -133.6(2) . . . . ?
C41 C27 C28 O12 -11.2(3) . . . . ?
C26 C27 C28 O12 105.9(2) . . . . ?
C42 C27 C28 C29 47.9(2) . . . . ?
C41 C27 C28 C29 170.38(17) . . . . ?
C26 C27 C28 C29 -72.5(2) . . . . ?
O12 C28 C29 C30 0.0(3) . . . . ?
C27 C28 C29 C30 178.43(16) . . . . ?
O1 C1 C30 C29 9.2(2) . . . . ?
C2 C1 C30 C29 -173.01(14) . . . . ?
C28 C29 C30 C1 64.1(2) . . . . ?
