#------------------------------------------------------------------------------
#$Date: 2021-03-04 04:50:12 +0200 (Thu, 04 Mar 2021) $
#$Revision: 262436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518485.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_4518485
loop_
_publ_author_name
'Zhu, Weijie'
'Li, Errui'
'Huang, Feihe'
_publ_section_title
;
 Highly Selective Separation of Isopropylbenzene and α-Methylstyrene by
 Nonporous Adaptive Crystals of Perbromoethylated Pillararene via Vapor-
 and Liquid-Phase Adsorptions.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              7370
_journal_page_last               7376
_journal_paper_doi               10.1021/acsami.0c23059
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C66 H84 O12, 2(C9 H10)'
_chemical_formula_sum            'C84 H104 O12'
_chemical_formula_weight         1305.67
_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
_audit_creation_date             2019-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                116.7260(10)
_cell_angle_beta                 96.5830(10)
_cell_angle_gamma                101.9300(10)
_cell_formula_units_Z            1
_cell_length_a                   12.8144(3)
_cell_length_b                   12.8952(3)
_cell_length_c                   13.4160(3)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      5.78
_cell_volume                     1881.84(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      171.28
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23941
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.964
_diffrn_reflns_theta_min         5.783
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0913 before and 0.0521 after correction. The Ratio of minimum to maximum transmission is 0.7906. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0810P)²+1.0087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6193
_reflns_number_total             6988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c23059_si_001.cif
_cod_data_source_block           191219zwj_0m
_cod_depositor_comments
'Adding full bibliography for 4518485--4518488.cif.'
_cod_database_code               4518485
_shelx_shelxl_version_number     2016/6
_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_max   0.945
_shelx_estimated_absorpt_t_min   0.934
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B), C24(H24A,H24B),
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C18(H18), C21(H21), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
2.c X=CH2 refined with riding coordinates:
 C42(H42A,H42B)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.15531(9) 0.72949(10) 0.40308(10) 0.0306(3) Uani 1 1 d . . . . .
O2 O 0.15742(9) 0.26138(10) 0.10995(10) 0.0292(3) Uani 1 1 d . . . . .
O3 O 0.16049(9) 0.39197(10) 0.49176(9) 0.0294(3) Uani 1 1 d . . . . .
O4 O 0.16364(10) -0.07221(10) 0.18974(10) 0.0338(3) Uani 1 1 d . . . . .
O5 O 0.54795(9) 0.13270(10) 0.76512(9) 0.0278(3) Uani 1 1 d . . . . .
O6 O 0.46046(10) 0.20633(10) 0.39284(9) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.28814(12) 0.70264(14) 0.24744(13) 0.0238(3) Uani 1 1 d . . . . .
H1A H 0.246404 0.762065 0.258639 0.029 Uiso 1 1 calc R . . . .
H1B H 0.303070 0.673951 0.170081 0.029 Uiso 1 1 calc R . . . .
C2 C 0.21792(12) 0.59615(14) 0.25190(13) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.21885(12) 0.47893(14) 0.17726(13) 0.0241(3) Uani 1 1 d . . . . .
H3 H 0.261110 0.466931 0.121379 0.029 Uiso 1 1 calc R . . . .
C4 C 0.15944(12) 0.37884(14) 0.18242(13) 0.0240(3) Uani 1 1 d . . . . .
C5 C 0.09657(12) 0.39479(14) 0.26343(13) 0.0233(3) Uani 1 1 d . . . . .
C6 C 0.09379(12) 0.51157(14) 0.33670(13) 0.0248(3) Uani 1 1 d . . . . .
H6 H 0.050316 0.523265 0.391501 0.030 Uiso 1 1 calc R . . . .
C7 C 0.15340(13) 0.61194(14) 0.33158(13) 0.0247(3) Uani 1 1 d . . . . .
C8 C 0.03083(12) 0.28729(14) 0.27095(14) 0.0247(3) Uani 1 1 d . . . . .
H8A H -0.015233 0.316080 0.326251 0.030 Uiso 1 1 calc R . . . .
H8B H -0.019164 0.228602 0.194852 0.030 Uiso 1 1 calc R . . . .
C9 C 0.09882(12) 0.22149(14) 0.30738(13) 0.0232(3) Uani 1 1 d . . . . .
C10 C 0.09640(13) 0.10381(14) 0.23049(14) 0.0261(3) Uani 1 1 d . . . . .
H10 H 0.050977 0.064360 0.154989 0.031 Uiso 1 1 calc R . . . .
C11 C 0.15942(13) 0.04282(14) 0.26228(14) 0.0255(3) Uani 1 1 d . . . . .
C12 C 0.22634(12) 0.09882(14) 0.37301(13) 0.0230(3) Uani 1 1 d . . . . .
C13 C 0.22614(12) 0.21501(14) 0.45095(13) 0.0239(3) Uani 1 1 d . . . . .
H13 H 0.269197 0.253120 0.527395 0.029 Uiso 1 1 calc R . . . .
C14 C 0.16371(12) 0.27677(14) 0.41883(13) 0.0232(3) Uani 1 1 d . . . . .
C15 C 0.29771(13) 0.03135(14) 0.40219(14) 0.0251(3) Uani 1 1 d . . . . .
H15A H 0.252480 -0.023659 0.423989 0.030 Uiso 1 1 calc R . . . .
H15B H 0.319158 -0.020054 0.331709 0.030 Uiso 1 1 calc R . . . .
C16 C 0.40080(12) 0.10754(13) 0.49682(13) 0.0218(3) Uani 1 1 d . . . . .
C17 C 0.48115(13) 0.19242(14) 0.48917(13) 0.0225(3) Uani 1 1 d . . . . .
C18 C 0.58038(12) 0.25439(14) 0.57088(13) 0.0229(3) Uani 1 1 d . . . . .
H18 H 0.633884 0.312127 0.563691 0.028 Uiso 1 1 calc R . . . .
C19 C 0.60285(12) 0.23344(13) 0.66308(12) 0.0216(3) Uani 1 1 d . . . . .
C20 C 0.52158(12) 0.14906(13) 0.67174(13) 0.0216(3) Uani 1 1 d . . . . .
C21 C 0.42237(12) 0.08763(13) 0.59025(13) 0.0224(3) Uani 1 1 d . . . . .
H21 H 0.368154 0.031051 0.598106 0.027 Uiso 1 1 calc R . . . .
C22 C 0.47023(15) 0.04355(16) 0.77544(15) 0.0331(4) Uani 1 1 d . . . . .
H22A H 0.449734 -0.035460 0.703913 0.040 Uiso 1 1 calc R . . . .
H22B H 0.402982 0.068548 0.789667 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5239(2) 0.0330(2) 0.87503(19) 0.0542(6) Uani 1 1 d . . . . .
H23A H 0.591689 0.011003 0.861107 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.473737 -0.029826 0.883059 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.541315 0.110903 0.945705 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.07907(17) 0.74733(16) 0.47505(17) 0.0382(4) Uani 1 1 d . . . . .
H24A H 0.094388 0.717093 0.529541 0.046 Uiso 1 1 calc R . . . .
H24B H 0.003056 0.702719 0.427837 0.046 Uiso 1 1 calc R . . . .
C25 C 0.0924(2) 0.88141(18) 0.5395(2) 0.0542(6) Uani 1 1 d . . . . .
H25A H 0.082967 0.911522 0.484759 0.081 Uiso 1 1 calc GR . . . .
H25B H 0.165953 0.923847 0.590835 0.081 Uiso 1 1 calc GR . . . .
H25C H 0.037087 0.896166 0.584875 0.081 Uiso 1 1 calc GR . . . .
C26 C 0.23162(15) 0.24443(16) 0.03614(15) 0.0345(4) Uani 1 1 d . . . . .
H26A H 0.307272 0.294828 0.081346 0.041 Uiso 1 1 calc R . . . .
H26B H 0.210470 0.268483 -0.021915 0.041 Uiso 1 1 calc R . . . .
C27 C 0.22606(19) 0.11212(19) -0.0219(2) 0.0520(6) Uani 1 1 d . . . . .
H27A H 0.276401 0.097637 -0.073152 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.150959 0.063186 -0.066619 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.247181 0.089372 0.036370 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.23879(15) 0.45853(17) 0.59925(15) 0.0372(4) Uani 1 1 d . . . . .
H28A H 0.313975 0.462733 0.587091 0.045 Uiso 1 1 calc R . . . .
H28B H 0.225996 0.418032 0.646189 0.045 Uiso 1 1 calc R . . . .
C29 C 0.22656(19) 0.58406(19) 0.65988(19) 0.0517(6) Uani 1 1 d . . . . .
H29A H 0.235072 0.621612 0.610837 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.282981 0.633128 0.732085 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.153662 0.579350 0.676267 0.078 Uiso 1 1 calc GR . . . .
C30 C 0.09821(16) -0.13511(16) 0.07520(15) 0.0369(4) Uani 1 1 d . . . . .
H30A H 0.114076 -0.085873 0.036555 0.044 Uiso 1 1 calc R . . . .
H30B H 0.019216 -0.152122 0.075057 0.044 Uiso 1 1 calc R . . . .
C31 C 0.12721(19) -0.25166(18) 0.01448(16) 0.0451(5) Uani 1 1 d . . . . .
H31A H 0.084709 -0.297612 -0.065531 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.110044 -0.299931 0.052942 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.205792 -0.233430 0.016442 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.48613(18) 0.32684(18) 0.41152(18) 0.0463(5) Uani 1 1 d . . . . .
H32A H 0.566651 0.361727 0.428824 0.056 Uiso 1 1 calc R . . . .
H32B H 0.458791 0.377959 0.477345 0.056 Uiso 1 1 calc R . . . .
C33 C 0.4317(2) 0.3229(2) 0.3036(2) 0.0570(6) Uani 1 1 d . . . . .
H33A H 0.461548 0.274835 0.239662 0.085 Uiso 1 1 calc GR . . . .
H33B H 0.445803 0.405616 0.315052 0.085 Uiso 1 1 calc GR . . . .
H33C H 0.352373 0.285643 0.285784 0.085 Uiso 1 1 calc GR . . . .
C34 C 0.2435(2) 0.2837(2) 0.7716(2) 0.0583(6) Uani 1 1 d . . . . .
H34 H 0.297918 0.245595 0.743908 0.070 Uiso 1 1 calc R . . . .
C35 C 0.1336(2) 0.2131(3) 0.7424(2) 0.0653(7) Uani 1 1 d . . . . .
H35 H 0.112670 0.127361 0.695559 0.078 Uiso 1 1 calc R . . . .
C36 C 0.0566(2) 0.2735(3) 0.7847(2) 0.0674(7) Uani 1 1 d . . . . .
H36 H -0.017942 0.227281 0.764720 0.081 Uiso 1 1 calc R . . . .
C37 C 0.0834(2) 0.3927(3) 0.8515(2) 0.0631(7) Uani 1 1 d . . . . .
H37 H 0.028878 0.430613 0.879240 0.076 Uiso 1 1 calc R . . . .
C38 C 0.1957(2) 0.4641(2) 0.8816(2) 0.0567(6) Uani 1 1 d . . . . .
H38 H 0.216575 0.549577 0.929845 0.068 Uiso 1 1 calc R . . . .
C39 C 0.27188(18) 0.40673(18) 0.83950(16) 0.0405(4) Uani 1 1 d . . . . .
C40 C 0.3908(2) 0.4842(2) 0.8649(2) 0.0591(6) Uani 1 1 d . . . . .
C41 C 0.4225(3) 0.6061(3) 0.9547(3) 0.0831(9) Uani 1 1 d . . . . .
H41A H 0.379807 0.651571 0.934361 0.125 Uiso 1 1 calc GR . . . .
H41B H 0.500855 0.643050 0.966156 0.125 Uiso 1 1 calc GR . . . .
H41C H 0.408677 0.607849 1.025726 0.125 Uiso 1 1 calc GR . . . .
C42 C 0.4579(2) 0.4356(3) 0.8015(3) 0.0769(8) Uani 1 1 d . . . . .
H42A H 0.530874 0.482991 0.815588 0.092 Uiso 1 1 calc R . . . .
H42B H 0.432968 0.353350 0.742136 0.092 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0412 0.0250 '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
C7 O1 C24 117.32(12) . . ?
C4 O2 C26 117.22(12) . . ?
C14 O3 C28 117.28(12) . . ?
C11 O4 C30 118.70(12) . . ?
C20 O5 C22 117.74(12) . . ?
C17 O6 C32 116.63(13) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C2 C1 C19 113.98(12) . 2_666 ?
C19 C1 H1A 108.8 2_666 . ?
C19 C1 H1B 108.8 2_666 . ?
C3 C2 C1 119.90(14) . . ?
C3 C2 C7 118.47(14) . . ?
C7 C2 C1 121.61(14) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.65(14) . . ?
C4 C3 H3 119.2 . . ?
O2 C4 C3 123.62(14) . . ?
O2 C4 C5 116.48(13) . . ?
C3 C4 C5 119.89(14) . . ?
C4 C5 C8 121.04(14) . . ?
C6 C5 C4 118.60(14) . . ?
C6 C5 C8 120.34(14) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.50(14) . . ?
C7 C6 H6 119.2 . . ?
O1 C7 C2 116.10(13) . . ?
O1 C7 C6 124.03(14) . . ?
C2 C7 C6 119.86(14) . . ?
C5 C8 H8A 108.5 . . ?
C5 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C5 115.04(12) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C10 C9 C8 120.47(14) . . ?
C10 C9 C14 118.64(14) . . ?
C14 C9 C8 120.88(14) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.11(14) . . ?
C11 C10 H10 119.4 . . ?
O4 C11 C10 124.25(14) . . ?
O4 C11 C12 115.31(13) . . ?
C10 C11 C12 120.42(14) . . ?
C11 C12 C15 118.64(14) . . ?
C13 C12 C11 118.46(14) . . ?
C13 C12 C15 122.89(14) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.14(14) . . ?
C14 C13 H13 119.4 . . ?
O3 C14 C9 115.94(13) . . ?
O3 C14 C13 123.89(14) . . ?
C9 C14 C13 120.17(14) . . ?
C12 C15 H15A 108.1 . . ?
C12 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 C12 116.83(13) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C17 C16 C15 121.12(13) . . ?
C17 C16 C21 117.85(13) . . ?
C21 C16 C15 120.82(13) . . ?
O6 C17 C16 116.93(13) . . ?
O6 C17 C18 121.84(13) . . ?
C16 C17 C18 121.11(13) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.21(14) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C1 122.62(13) . 2_666 ?
C18 C19 C20 117.80(14) . . ?
C20 C19 C1 119.57(13) . 2_666 ?
O5 C20 C19 115.29(13) . . ?
O5 C20 C21 123.85(13) . . ?
C21 C20 C19 120.86(13) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.15(14) . . ?
C20 C21 H21 119.4 . . ?
O5 C22 H22A 110.3 . . ?
O5 C22 H22B 110.3 . . ?
O5 C22 C23 107.12(15) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 H24A 110.2 . . ?
O1 C24 H24B 110.2 . . ?
O1 C24 C25 107.39(14) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 110.2 . . ?
O2 C26 H26B 110.2 . . ?
O2 C26 C27 107.56(15) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 H28A 110.1 . . ?
O3 C28 H28B 110.1 . . ?
O3 C28 C29 108.15(15) . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.1 . . ?
C29 C28 H28B 110.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 110.4 . . ?
O4 C30 H30B 110.4 . . ?
O4 C30 C31 106.64(14) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 H32A 110.2 . . ?
O6 C32 H32B 110.2 . . ?
O6 C32 C33 107.68(16) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34 119.9 . . ?
C39 C34 H34 119.9 . . ?
C39 C34 C35 120.2(2) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.7(3) . . ?
C36 C35 H35 121.2 . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.7(3) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(2) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(2) . . ?
C39 C38 H38 120.6 . . ?
C34 C39 C38 121.3(2) . . ?
C34 C39 C40 119.8(2) . . ?
C38 C39 C40 118.8(2) . . ?
C41 C40 C39 117.5(2) . . ?
C42 C40 C39 119.4(2) . . ?
C42 C40 C41 123.0(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 120.0 . . ?
C40 C42 H42B 120.0 . . ?
H42A C42 H42B 120.0 . . ?
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 C7 1.3748(19) . ?
O1 C24 1.431(2) . ?
O2 C4 1.3760(19) . ?
O2 C26 1.428(2) . ?
O3 C14 1.3759(18) . ?
O3 C28 1.422(2) . ?
O4 C11 1.3774(19) . ?
O4 C30 1.423(2) . ?
O5 C20 1.3778(18) . ?
O5 C22 1.4263(19) . ?
O6 C17 1.3865(18) . ?
O6 C32 1.416(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.508(2) . ?
C1 C19 1.524(2) 2_666 ?
C2 C3 1.392(2) . ?
C2 C7 1.394(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 C5 1.393(2) . ?
C5 C6 1.391(2) . ?
C5 C8 1.518(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(2) . ?
C9 C10 1.390(2) . ?
C9 C14 1.395(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
C11 C12 1.397(2) . ?
C12 C13 1.390(2) . ?
C12 C15 1.517(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(2) . ?
C16 C17 1.388(2) . ?
C16 C21 1.397(2) . ?
C17 C18 1.389(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C19 C20 1.398(2) . ?
C20 C21 1.387(2) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.506(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.505(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.505(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.502(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.503(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.508(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.410(4) . ?
C34 C39 1.366(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.325(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.437(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.367(3) . ?
C39 C40 1.544(4) . ?
C40 C41 1.417(4) . ?
C40 C42 1.329(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9500 . ?
C42 H42B 0.9500 . ?
