#------------------------------------------------------------------------------
#$Date: 2020-12-23 07:27:25 +0200 (Wed, 23 Dec 2020) $
#$Revision: 260113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241935.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_7241935
loop_
_publ_author_name
'Li, Bin'
'Xu, Kaidi'
'Wang, Yiliang'
'Su, Hang'
'Cui, Lei'
'Li, Chunju'
_publ_section_title
;
 Selective complexation and efficient separation of
 cis/trans-1,2-dichloroethene isomers by a pillar[5]arene
;
_journal_issue                   73
_journal_name_full               'RSC Advances'
_journal_page_first              45112
_journal_page_last               45115
_journal_paper_doi               10.1039/D0RA09307F
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C55 H70 O10'
_chemical_formula_weight         891.11
_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-2013
_audit_update_record
;
2020-08-22 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.980(2)
_cell_angle_beta                 111.813(2)
_cell_angle_gamma                107.160(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7560(9)
_cell_length_b                   14.7694(11)
_cell_length_c                   15.2714(12)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.765
_cell_measurement_theta_min      4.800
_cell_volume                     2450.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40313
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.400
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0081(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0527
_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)+(0.0483P)²+0.8852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6443
_reflns_number_total             9620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09307f2.cif
_cod_data_source_block           mo_dd18146_0m
_cod_original_cell_volume        2450.0(3)
_cod_database_code               7241935
_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   0.984
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2013-4
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
O1 O 0.54607(14) 0.78105(11) 0.52800(11) 0.0475(4) Uani 1 1 d . . . . .
O2 O 0.66398(14) 0.46059(11) 0.43366(11) 0.0422(4) Uani 1 1 d . . . . .
O3 O 1.00038(13) 0.81154(11) 0.69464(10) 0.0417(4) Uani 1 1 d . . . . .
O4 O 1.03548(14) 0.61470(10) 0.37690(10) 0.0389(4) Uani 1 1 d . . . . .
O5 O 1.13743(13) 0.98098(10) 0.46386(10) 0.0379(4) Uani 1 1 d . . . . .
O6 O 1.00664(13) 0.72955(10) 0.10333(10) 0.0356(4) Uani 1 1 d . . . . .
O7 O 0.73970(14) 0.96763(11) 0.01097(10) 0.0402(4) Uani 1 1 d . . . . .
O8 O 0.56414(13) 0.60258(10) 0.06809(10) 0.0382(4) Uani 1 1 d . . . . .
O9 O 0.46209(15) 0.84685(11) 0.15927(12) 0.0489(4) Uani 1 1 d . . . . .
O10 O 0.27481(14) 0.47126(11) 0.19119(10) 0.0401(4) Uani 1 1 d . . . . .
C1 C 0.57686(19) 0.70110(15) 0.50795(15) 0.0339(5) Uani 1 1 d . . . . .
C2 C 0.49014(18) 0.62334(15) 0.42569(14) 0.0321(5) Uani 1 1 d . . . . .
C3 C 0.51858(19) 0.54255(16) 0.40129(15) 0.0339(5) Uani 1 1 d . . . . .
H3 H 0.4599 0.4889 0.3455 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6304(2) 0.53822(16) 0.45626(15) 0.0340(5) Uani 1 1 d . . . . .
C5 C 0.71611(19) 0.61447(16) 0.54063(15) 0.0324(5) Uani 1 1 d . . . . .
C6 C 0.68807(19) 0.69534(16) 0.56518(15) 0.0347(5) Uani 1 1 d . . . . .
H6 H 0.7457 0.7480 0.6222 0.042 Uiso 1 1 calc R U . . .
C7 C 0.83892(19) 0.61165(16) 0.60161(15) 0.0356(5) Uani 1 1 d . . . . .
H7A H 0.8315 0.5421 0.5946 0.043 Uiso 1 1 calc R U . . .
H7B H 0.8651 0.6433 0.6717 0.043 Uiso 1 1 calc R U . . .
C8 C 0.93473(18) 0.66429(15) 0.57040(14) 0.0314(5) Uani 1 1 d . . . . .
C9 C 0.94244(19) 0.61459(15) 0.48972(14) 0.0327(5) Uani 1 1 d . . . . .
H9 H 0.8898 0.5475 0.4570 0.039 Uiso 1 1 calc R U . . .
C10 C 1.02530(19) 0.66115(15) 0.45647(14) 0.0317(5) Uani 1 1 d . . . . .
C11 C 1.10456(18) 0.75979(15) 0.50348(14) 0.0299(5) Uani 1 1 d . . . . .
C12 C 1.09657(19) 0.80831(16) 0.58373(14) 0.0339(5) Uani 1 1 d . . . . .
H12 H 1.1495 0.8752 0.6168 0.041 Uiso 1 1 calc R U . . .
C13 C 1.01309(19) 0.76171(16) 0.61724(14) 0.0326(5) Uani 1 1 d . . . . .
C14 C 1.19538(18) 0.81253(15) 0.46675(14) 0.0319(5) Uani 1 1 d . . . . .
H14A H 1.2563 0.8744 0.5178 0.038 Uiso 1 1 calc R U . . .
H14B H 1.2392 0.7701 0.4558 0.038 Uiso 1 1 calc R U . . .
C15 C 1.13359(18) 0.83663(15) 0.37208(14) 0.0303(5) Uani 1 1 d . . . . .
C16 C 1.09884(19) 0.91778(15) 0.37294(14) 0.0308(5) Uani 1 1 d . . . . .
C17 C 1.03042(18) 0.93244(15) 0.28465(15) 0.0319(5) Uani 1 1 d . . . . .
H17 H 1.0052 0.9868 0.2859 0.038 Uiso 1 1 calc R U . . .
C18 C 0.99847(18) 0.86844(15) 0.19455(14) 0.0299(5) Uani 1 1 d . . . . .
C19 C 1.03928(18) 0.79125(15) 0.19409(14) 0.0302(5) Uani 1 1 d . . . . .
C20 C 1.10604(18) 0.77580(15) 0.28240(14) 0.0313(5) Uani 1 1 d . . . . .
H20 H 1.1332 0.7225 0.2811 0.038 Uiso 1 1 calc R U . . .
C21 C 0.91848(19) 0.88304(16) 0.09997(15) 0.0335(5) Uani 1 1 d . . . . .
H21A H 0.9369 0.8568 0.0466 0.040 Uiso 1 1 calc R U . . .
H21B H 0.9386 0.9546 0.1079 0.040 Uiso 1 1 calc R U . . .
C22 C 0.78326(19) 0.83294(15) 0.07030(14) 0.0313(5) Uani 1 1 d . . . . .
C23 C 0.73767(19) 0.74166(15) 0.08586(14) 0.0320(5) Uani 1 1 d . . . . .
H23 H 0.7921 0.7107 0.1149 0.038 Uiso 1 1 calc R U . . .
C24 C 0.61420(19) 0.69505(15) 0.05972(14) 0.0321(5) Uani 1 1 d . . . . .
C25 C 0.53193(19) 0.73976(16) 0.02016(14) 0.0336(5) Uani 1 1 d . . . . .
C26 C 0.5778(2) 0.82984(16) 0.00321(15) 0.0349(5) Uani 1 1 d . . . . .
H26 H 0.5236 0.8612 -0.0253 0.042 Uiso 1 1 calc R U . . .
C27 C 0.70048(19) 0.87543(15) 0.02667(14) 0.0323(5) Uani 1 1 d . . . . .
C28 C 0.39959(19) 0.69273(17) 0.00055(15) 0.0384(5) Uani 1 1 d . . . . .
H28A H 0.3612 0.6288 -0.0506 0.046 Uiso 1 1 calc R U . . .
H28B H 0.3566 0.7359 -0.0254 0.046 Uiso 1 1 calc R U . . .
C29 C 0.38328(18) 0.67527(16) 0.09115(15) 0.0344(5) Uani 1 1 d . . . . .
C30 C 0.42126(19) 0.75457(16) 0.17152(16) 0.0365(5) Uani 1 1 d . . . . .
C31 C 0.41324(19) 0.73824(16) 0.25699(16) 0.0368(5) Uani 1 1 d . . . . .
H31 H 0.4402 0.7931 0.3114 0.044 Uiso 1 1 calc R U . . .
C32 C 0.36665(18) 0.64344(16) 0.26413(15) 0.0335(5) Uani 1 1 d . . . . .
C33 C 0.32421(19) 0.56423(16) 0.18220(15) 0.0351(5) Uani 1 1 d . . . . .
C34 C 0.33391(19) 0.58066(16) 0.09762(15) 0.0356(5) Uani 1 1 d . . . . .
H34 H 0.3061 0.5258 0.0429 0.043 Uiso 1 1 calc R U . . .
C35 C 0.36892(19) 0.62692(17) 0.36076(15) 0.0364(5) Uani 1 1 d . . . . .
H35A H 0.3553 0.6811 0.3953 0.044 Uiso 1 1 calc R U . . .
H35B H 0.3022 0.5641 0.3475 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6309(2) 0.86319(17) 0.60882(19) 0.0521(7) Uani 1 1 d . . . . .
H36A H 0.7107 0.8850 0.6063 0.062 Uiso 1 1 calc R U . . .
H36B H 0.6423 0.8454 0.6710 0.062 Uiso 1 1 calc R U . . .
C37 C 0.5831(3) 0.9440(2) 0.6043(3) 0.0793(10) Uani 1 1 d . . . . .
H37A H 0.5728 0.9615 0.5428 0.119 Uiso 1 1 calc R U . . .
H37B H 0.6408 1.0019 0.6602 0.119 Uiso 1 1 calc R U . . .
H37C H 0.5043 0.9217 0.6069 0.119 Uiso 1 1 calc R U . . .
C38 C 0.5824(2) 0.38391(16) 0.34508(17) 0.0425(6) Uani 1 1 d . . . . .
H38A H 0.5659 0.4115 0.2881 0.051 Uiso 1 1 calc R U . . .
H38B H 0.5041 0.3508 0.3474 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6417(3) 0.31147(19) 0.3355(2) 0.0642(8) Uani 1 1 d . . . . .
H39A H 0.5896 0.2596 0.2732 0.096 Uiso 1 1 calc R U . . .
H39B H 0.6532 0.2818 0.3902 0.096 Uiso 1 1 calc R U . . .
H39C H 0.7211 0.3457 0.3369 0.096 Uiso 1 1 calc R U . . .
C40 C 1.1095(2) 0.86894(16) 0.78230(15) 0.0403(5) Uani 1 1 d . . . . .
H40A H 1.0879 0.9003 0.8311 0.048 Uiso 1 1 calc R U . . .
H40B H 1.1620 0.9222 0.7669 0.048 Uiso 1 1 calc R U . . .
C41 C 1.1801(3) 0.80834(19) 0.82660(18) 0.0554(7) Uani 1 1 d . . . . .
H41A H 1.2083 0.7820 0.7809 0.083 Uiso 1 1 calc R U . . .
H41B H 1.1275 0.7536 0.8392 0.083 Uiso 1 1 calc R U . . .
H41C H 1.2506 0.8499 0.8885 0.083 Uiso 1 1 calc R U . . .
C42 C 0.9434(2) 0.51966(15) 0.31873(15) 0.0385(5) Uani 1 1 d . . . . .
H42A H 0.8615 0.5213 0.3033 0.046 Uiso 1 1 calc R U . . .
H42B H 0.9536 0.4699 0.3550 0.046 Uiso 1 1 calc R U . . .
C43 C 0.9564(2) 0.49340(18) 0.22538(17) 0.0508(6) Uani 1 1 d . . . . .
H43A H 0.9410 0.5407 0.1880 0.076 Uiso 1 1 calc R U . . .
H43B H 0.8975 0.4267 0.1858 0.076 Uiso 1 1 calc R U . . .
H43C H 1.0392 0.4957 0.2416 0.076 Uiso 1 1 calc R U . . .
C44 C 1.1082(2) 1.06784(16) 0.46675(16) 0.0390(5) Uani 1 1 d . . . . .
H44A H 1.0198 1.0494 0.4470 0.047 Uiso 1 1 calc R U . . .
H44B H 1.1291 1.1018 0.4205 0.047 Uiso 1 1 calc R U . . .
C45 C 1.1798(2) 1.13514(17) 0.56960(17) 0.0506(6) Uani 1 1 d . . . . .
H45A H 1.1571 1.1930 0.5737 0.076 Uiso 1 1 calc R U . . .
H45B H 1.2671 1.1566 0.5869 0.076 Uiso 1 1 calc R U . . .
H45C H 1.1618 1.0998 0.6153 0.076 Uiso 1 1 calc R U . . .
C46 C 1.0853(2) 0.67937(16) 0.09783(15) 0.0366(5) Uani 1 1 d . . . . .
H46A H 1.0780 0.6273 0.1321 0.044 Uiso 1 1 calc R U . . .
H46B H 1.1712 0.7265 0.1297 0.044 Uiso 1 1 calc R U . . .
C47 C 1.0485(2) 0.63431(19) -0.00851(16) 0.0499(6) Uani 1 1 d . . . . .
H47A H 1.0555 0.6863 -0.0419 0.075 Uiso 1 1 calc R U . . .
H47B H 0.9640 0.5870 -0.0392 0.075 Uiso 1 1 calc R U . . .
H47C H 1.1021 0.6002 -0.0139 0.075 Uiso 1 1 calc R U . . .
C48 C 0.7504(2) 0.96583(18) -0.07841(17) 0.0482(6) Uani 1 1 d . . . . .
H48A H 0.6718 0.9227 -0.1346 0.058 Uiso 1 1 calc R U . . .
H48B H 0.8132 0.9394 -0.0787 0.058 Uiso 1 1 calc R U . . .
C49 C 0.7854(2) 1.06827(18) -0.08730(19) 0.0504(6) Uani 1 1 d . . . . .
H49A H 0.7954 1.0685 -0.1479 0.076 Uiso 1 1 calc R U . . .
H49B H 0.8624 1.1108 -0.0307 0.076 Uiso 1 1 calc R U . . .
H49C H 0.7215 1.0930 -0.0892 0.076 Uiso 1 1 calc R U . . .
C50 C 0.6368(2) 0.57015(16) 0.14413(16) 0.0396(5) Uani 1 1 d . . . . .
H50A H 0.7105 0.5715 0.1357 0.048 Uiso 1 1 calc R U . . .
H50B H 0.5897 0.5011 0.1380 0.048 Uiso 1 1 calc R U . . .
C51 C 0.6749(2) 0.63382(18) 0.24526(16) 0.0475(6) Uani 1 1 d . . . . .
H51A H 0.6025 0.6371 0.2520 0.071 Uiso 1 1 calc R U . . .
H51B H 0.7299 0.7004 0.2546 0.071 Uiso 1 1 calc R U . . .
H51C H 0.7169 0.6052 0.2949 0.071 Uiso 1 1 calc R U . . .
C52 C 0.5386(3) 0.92728(19) 0.2396(2) 0.0817(10) Uani 1 1 d . . . . .
H52A H 0.6130 0.9160 0.2785 0.098 Uiso 1 1 calc R U . . .
H52B H 0.4974 0.9358 0.2820 0.098 Uiso 1 1 calc R U . . .
C53 C 0.5731(3) 1.01778(19) 0.2085(2) 0.0660(8) Uani 1 1 d . . . . .
H53A H 0.4993 1.0276 0.1682 0.099 Uiso 1 1 calc R U . . .
H53B H 0.6184 1.0109 0.1701 0.099 Uiso 1 1 calc R U . . .
H53C H 0.6243 1.0747 0.2667 0.099 Uiso 1 1 calc R U . . .
C54 C 0.2719(2) 0.38939(16) 0.12717(16) 0.0400(5) Uani 1 1 d . . . . .
H54A H 0.3537 0.4016 0.1297 0.048 Uiso 1 1 calc R U . . .
H54B H 0.2138 0.3790 0.0586 0.048 Uiso 1 1 calc R U . . .
C55 C 0.2321(2) 0.29985(17) 0.16177(17) 0.0515(7) Uani 1 1 d . . . . .
H55A H 0.2356 0.2432 0.1228 0.077 Uiso 1 1 calc R U . . .
H55B H 0.1484 0.2852 0.1536 0.077 Uiso 1 1 calc R U . . .
H55C H 0.2864 0.3131 0.2313 0.077 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'
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 C36 119.32(18) . . ?
C4 O2 C38 117.99(17) . . ?
C13 O3 C40 117.22(17) . . ?
C10 O4 C42 117.06(16) . . ?
C16 O5 C44 117.75(16) . . ?
C19 O6 C46 117.09(15) . . ?
C27 O7 C48 114.88(17) . . ?
C24 O8 C50 119.03(16) . . ?
C30 O9 C52 120.25(19) . . ?
C33 O10 C54 117.79(16) . . ?
O1 C1 C2 116.48(19) . . ?
O1 C1 C6 123.60(19) . . ?
C2 C1 C6 119.92(19) . . ?
C3 C2 C1 118.41(19) . . ?
C3 C2 C35 119.81(19) . . ?
C1 C2 C35 121.73(19) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
O2 C4 C3 123.79(19) . . ?
O2 C4 C5 116.07(19) . . ?
C3 C4 C5 120.13(19) . . ?
C6 C5 C4 118.32(19) . . ?
C6 C5 C7 120.49(19) . . ?
C4 C5 C7 121.14(19) . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C5 C7 C8 111.62(16) . . ?
C5 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C5 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C13 C8 C9 118.24(18) . . ?
C13 C8 C7 122.28(18) . . ?
C9 C8 C7 119.44(19) . . ?
C10 C9 C8 121.26(19) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
O4 C10 C9 123.00(18) . . ?
O4 C10 C11 116.29(17) . . ?
C9 C10 C11 120.71(18) . . ?
C12 C11 C10 117.59(18) . . ?
C12 C11 C14 121.13(18) . . ?
C10 C11 C14 121.27(17) . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C8 C13 O3 117.50(18) . . ?
C8 C13 C12 120.36(19) . . ?
O3 C13 C12 122.05(19) . . ?
C15 C14 C11 112.23(16) . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 118.63(18) . . ?
C20 C15 C14 120.37(19) . . ?
C16 C15 C14 120.95(17) . . ?
O5 C16 C17 123.46(18) . . ?
O5 C16 C15 116.56(17) . . ?
C17 C16 C15 119.97(18) . . ?
C16 C17 C18 121.02(19) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.72(18) . . ?
C19 C18 C21 121.43(18) . . ?
C17 C18 C21 119.84(18) . . ?
O6 C19 C18 117.21(17) . . ?
O6 C19 C20 122.60(18) . . ?
C18 C19 C20 120.14(18) . . ?
C15 C20 C19 121.3(2) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C18 C21 C22 113.32(16) . . ?
C18 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C18 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C27 C22 C23 117.61(19) . . ?
C27 C22 C21 121.85(18) . . ?
C23 C22 C21 120.54(19) . . ?
C24 C23 C22 121.29(19) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
O8 C24 C23 123.30(19) . . ?
O8 C24 C25 115.56(18) . . ?
C23 C24 C25 121.12(19) . . ?
C26 C25 C24 117.11(19) . . ?
C26 C25 C28 122.13(19) . . ?
C24 C25 C28 120.72(19) . . ?
C27 C26 C25 122.0(2) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 O7 118.22(18) . . ?
C26 C27 C22 120.81(19) . . ?
O7 C27 C22 120.86(18) . . ?
C25 C28 C29 113.36(17) . . ?
C25 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C25 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C34 C29 C30 118.17(19) . . ?
C34 C29 C28 121.4(2) . . ?
C30 C29 C28 120.39(19) . . ?
O9 C30 C29 116.00(19) . . ?
O9 C30 C31 123.6(2) . . ?
C29 C30 C31 120.3(2) . . ?
C32 C31 C30 121.3(2) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 118.22(19) . . ?
C31 C32 C35 120.48(19) . . ?
C33 C32 C35 121.20(19) . . ?
O10 C33 C34 123.28(19) . . ?
O10 C33 C32 116.45(18) . . ?
C34 C33 C32 120.3(2) . . ?
C29 C34 C33 121.6(2) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C2 C35 C32 110.80(16) . . ?
C2 C35 H35A 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C2 C35 H35B 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O1 C36 C37 108.2(2) . . ?
O1 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O1 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C39 107.6(2) . . ?
O2 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
O2 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C40 C41 112.72(19) . . ?
O3 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
O3 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 C43 107.76(18) . . ?
O4 C42 H42A 110.2 . . ?
C43 C42 H42A 110.2 . . ?
O4 C42 H42B 110.2 . . ?
C43 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C44 C45 108.48(18) . . ?
O5 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
O5 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O6 C46 C47 108.16(17) . . ?
O6 C46 H46A 110.1 . . ?
C47 C46 H46A 110.1 . . ?
O6 C46 H46B 110.1 . . ?
C47 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O7 C48 C49 108.5(2) . . ?
O7 C48 H48A 110.0 . . ?
C49 C48 H48A 110.0 . . ?
O7 C48 H48B 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C50 C51 112.14(18) . . ?
O8 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
O8 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O9 C52 C53 110.7(2) . . ?
O9 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
O9 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C54 C55 107.19(17) . . ?
O10 C54 H54A 110.3 . . ?
C55 C54 H54A 110.3 . . ?
O10 C54 H54B 110.3 . . ?
C55 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
O1 C1 1.380(3) . ?
O1 C36 1.408(3) . ?
O2 C4 1.381(2) . ?
O2 C38 1.424(3) . ?
O3 C13 1.391(2) . ?
O3 C40 1.433(3) . ?
O4 C10 1.379(2) . ?
O4 C42 1.430(2) . ?
O5 C16 1.379(2) . ?
O5 C44 1.437(3) . ?
O6 C19 1.386(2) . ?
O6 C46 1.431(2) . ?
O7 C27 1.393(2) . ?
O7 C48 1.419(3) . ?
O8 C24 1.372(2) . ?
O8 C50 1.433(2) . ?
O9 C30 1.374(3) . ?
O9 C52 1.375(3) . ?
O10 C33 1.381(2) . ?
O10 C54 1.427(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.388(3) . ?
C2 C35 1.517(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C5 C6 1.386(3) . ?
C5 C7 1.513(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.517(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.384(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(3) . ?
C11 C12 1.385(3) . ?
C11 C14 1.528(3) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.516(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.386(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 C21 1.515(3) . ?
C19 C20 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.517(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.392(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(3) . ?
C25 C26 1.389(3) . ?
C25 C28 1.515(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C28 C29 1.518(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.387(3) . ?
C29 C30 1.392(3) . ?
C30 C31 1.394(3) . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(3) . ?
C32 C35 1.520(3) . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.491(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.502(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.503(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.507(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.501(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.500(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.487(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.508(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.480(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.511(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
C3 H3 O10 0.95 2.56 3.285(3) 133.7 .
C9 H9 O2 0.95 2.65 3.310(3) 127.4 .
C40 H40A O7 0.99 2.58 3.182(3) 118.8 2_776
C49 H49C O9 0.98 2.65 3.590(3) 159.7 2_675
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
C36 O1 C1 C2 -178.5(2) . . . . ?
C36 O1 C1 C6 1.5(3) . . . . ?
O1 C1 C2 C3 178.32(18) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
O1 C1 C2 C35 0.8(3) . . . . ?
C6 C1 C2 C35 -179.22(18) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C35 C2 C3 C4 177.20(18) . . . . ?
C38 O2 C4 C3 4.6(3) . . . . ?
C38 O2 C4 C5 -176.36(18) . . . . ?
C2 C3 C4 O2 -178.45(18) . . . . ?
C2 C3 C4 C5 2.5(3) . . . . ?
O2 C4 C5 C6 178.40(17) . . . . ?
C3 C4 C5 C6 -2.5(3) . . . . ?
O2 C4 C5 C7 1.1(3) . . . . ?
C3 C4 C5 C7 -179.77(18) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C7 C5 C6 C1 177.72(18) . . . . ?
O1 C1 C6 C5 -178.33(18) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
C6 C5 C7 C8 -84.5(2) . . . . ?
C4 C5 C7 C8 92.8(2) . . . . ?
C5 C7 C8 C13 95.7(2) . . . . ?
C5 C7 C8 C9 -82.1(2) . . . . ?
C13 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 177.42(19) . . . . ?
C42 O4 C10 C9 9.7(3) . . . . ?
C42 O4 C10 C11 -170.44(18) . . . . ?
C8 C9 C10 O4 -179.81(18) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
O4 C10 C11 C12 -179.90(18) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
O4 C10 C11 C14 1.0(3) . . . . ?
C9 C10 C11 C14 -179.20(19) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C14 C11 C12 C13 179.06(19) . . . . ?
C9 C8 C13 O3 177.07(18) . . . . ?
C7 C8 C13 O3 -0.8(3) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
C7 C8 C13 C12 -177.50(19) . . . . ?
C40 O3 C13 C8 134.2(2) . . . . ?
C40 O3 C13 C12 -49.1(3) . . . . ?
C11 C12 C13 C8 -0.1(3) . . . . ?
C11 C12 C13 O3 -176.63(19) . . . . ?
C12 C11 C14 C15 -106.1(2) . . . . ?
C10 C11 C14 C15 73.0(2) . . . . ?
C11 C14 C15 C20 -98.1(2) . . . . ?
C11 C14 C15 C16 79.2(2) . . . . ?
C44 O5 C16 C17 -1.9(3) . . . . ?
C44 O5 C16 C15 176.95(18) . . . . ?
C20 C15 C16 O5 -174.50(17) . . . . ?
C14 C15 C16 O5 8.1(3) . . . . ?
C20 C15 C16 C17 4.4(3) . . . . ?
C14 C15 C16 C17 -172.99(18) . . . . ?
O5 C16 C17 C18 177.09(18) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C16 C17 C18 C21 176.77(18) . . . . ?
C46 O6 C19 C18 153.95(18) . . . . ?
C46 O6 C19 C20 -28.6(3) . . . . ?
C17 C18 C19 O6 -179.53(17) . . . . ?
C21 C18 C19 O6 1.7(3) . . . . ?
C17 C18 C19 C20 3.0(3) . . . . ?
C21 C18 C19 C20 -175.77(18) . . . . ?
C16 C15 C20 C19 -3.5(3) . . . . ?
C14 C15 C20 C19 173.95(18) . . . . ?
O6 C19 C20 C15 -177.62(17) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C19 C18 C21 C22 92.5(2) . . . . ?
C17 C18 C21 C22 -86.2(2) . . . . ?
C18 C21 C22 C27 143.23(19) . . . . ?
C18 C21 C22 C23 -37.0(3) . . . . ?
C27 C22 C23 C24 -0.6(3) . . . . ?
C21 C22 C23 C24 179.57(18) . . . . ?
C50 O8 C24 C23 30.3(3) . . . . ?
C50 O8 C24 C25 -151.38(18) . . . . ?
C22 C23 C24 O8 175.89(18) . . . . ?
C22 C23 C24 C25 -2.4(3) . . . . ?
O8 C24 C25 C26 -174.92(18) . . . . ?
C23 C24 C25 C26 3.5(3) . . . . ?
O8 C24 C25 C28 7.2(3) . . . . ?
C23 C24 C25 C28 -174.37(19) . . . . ?
C24 C25 C26 C27 -1.7(3) . . . . ?
C28 C25 C26 C27 176.12(19) . . . . ?
C25 C26 C27 O7 -177.40(18) . . . . ?
C25 C26 C27 C22 -1.3(3) . . . . ?
C48 O7 C27 C26 -97.5(2) . . . . ?
C48 O7 C27 C22 86.4(2) . . . . ?
C23 C22 C27 C26 2.4(3) . . . . ?
C21 C22 C27 C26 -177.79(18) . . . . ?
C23 C22 C27 O7 178.44(17) . . . . ?
C21 C22 C27 O7 -1.8(3) . . . . ?
C26 C25 C28 C29 -120.7(2) . . . . ?
C24 C25 C28 C29 57.0(3) . . . . ?
C25 C28 C29 C34 -114.7(2) . . . . ?
C25 C28 C29 C30 63.4(3) . . . . ?
C52 O9 C30 C29 -157.5(2) . . . . ?
C52 O9 C30 C31 24.6(3) . . . . ?
C34 C29 C30 O9 -175.90(19) . . . . ?
C28 C29 C30 O9 6.0(3) . . . . ?
C34 C29 C30 C31 2.1(3) . . . . ?
C28 C29 C30 C31 -175.99(19) . . . . ?
O9 C30 C31 C32 177.31(19) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C31 C32 C33 -1.9(3) . . . . ?
C30 C31 C32 C35 174.61(19) . . . . ?
C54 O10 C33 C34 21.8(3) . . . . ?
C54 O10 C33 C32 -157.47(19) . . . . ?
C31 C32 C33 O10 -177.90(18) . . . . ?
C35 C32 C33 O10 5.6(3) . . . . ?
C31 C32 C33 C34 2.8(3) . . . . ?
C35 C32 C33 C34 -173.69(19) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
C28 C29 C34 C33 176.87(19) . . . . ?
O10 C33 C34 C29 179.50(19) . . . . ?
C32 C33 C34 C29 -1.3(3) . . . . ?
C3 C2 C35 C32 -71.3(2) . . . . ?
C1 C2 C35 C32 106.1(2) . . . . ?
C31 C32 C35 C2 -85.4(2) . . . . ?
C33 C32 C35 C2 91.1(2) . . . . ?
C1 O1 C36 C37 171.2(2) . . . . ?
C4 O2 C38 C39 177.66(19) . . . . ?
C13 O3 C40 C41 -58.8(3) . . . . ?
C10 O4 C42 C43 167.76(19) . . . . ?
C16 O5 C44 C45 -168.46(18) . . . . ?
C19 O6 C46 C47 -168.47(18) . . . . ?
C27 O7 C48 C49 176.57(19) . . . . ?
C24 O8 C50 C51 62.2(2) . . . . ?
C30 O9 C52 C53 178.4(2) . . . . ?
C33 O10 C54 C55 171.62(18) . . . . ?
