#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/54/4025421.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_4025421
loop_
_publ_author_name
'Tomoki Ogoshi'
'Keisuke Kitajima'
'Takamichi Aoki'
'Shuhei Fujinami'
'Tada-aki Yamagishi'
'Yoshiaki Nakamoto'
_publ_contact_author_address
;
Graduate School of Natural Science and Technology, Kanazawa University, 
Kakuma-machi, Kanazawa, 920-1192, Japan
;
_publ_contact_author_email       ' ogoshi@t. kanazawa-u.ac.jp '
_publ_contact_author_fax         ' +81-76-234-4800'
_publ_contact_author_name        ' Prof Tomoki Ogoshi'
_publ_contact_author_phone       ' +81-76-234-4775'
_publ_section_title
;
 Synthesis and Conformational Characteristics of Alkyl-Substituted
 Pillar[5]arenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3268
_journal_page_last               3273
_journal_paper_doi               10.1021/jo100273n
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C85 H130 O10, 2(C3 H6 O1)'
_chemical_formula_sum            'C91 H142 O12'
_chemical_formula_weight         1428.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Jul 18 16:06:19 2009'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                109.090(8)
_cell_angle_beta                 92.409(7)
_cell_angle_gamma                101.171(7)
_cell_formula_units_Z            2
_cell_length_a                   12.011(3)
_cell_length_b                   17.460(6)
_cell_length_c                   21.990(7)
_cell_measurement_reflns_used    8209
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.4
_cell_volume                     4248(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      123.2
_diffrn_detector_area_resol_mean 14.46
_diffrn_measured_fraction_theta_full 0.8006
_diffrn_measured_fraction_theta_max 0.8006
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50287
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1568.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     928
_refine_ls_number_reflns         12766
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.0043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00126|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                12766
_reflns_number_total             20724
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jo100273n_si_002.cif
_cod_data_source_block           '_pillar[5]arenes'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C91 H142 O12 '
_cod_database_code               4025421
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7437(2) 0.5227(1) 0.48569(9) 0.0239(5) Uani 1.00 d . . .
O2 O 0.3406(2) 0.3416(1) 0.33142(9) 0.0255(5) Uani 1.00 d . . .
O3 O 1.0393(2) 0.4854(1) 0.32758(9) 0.0266(5) Uani 1.00 d . . .
O4 O 0.6937(2) 0.2154(1) 0.31052(9) 0.0260(5) Uani 1.00 d . . .
O5 O 1.0522(2) 0.5811(1) 0.13523(10) 0.0261(5) Uani 1.00 d . . .
O6 O 0.8559(2) 0.2569(1) 0.11093(9) 0.0271(5) Uani 1.00 d . . .
O7 O 0.7105(2) 0.7177(1) 0.19412(9) 0.0254(5) Uani 1.00 d . . .
O8 O 0.6413(2) 0.4046(1) 0.00719(9) 0.0237(5) Uani 1.00 d . . .
O9 O 0.4963(2) 0.6697(1) 0.39958(9) 0.0277(5) Uani 1.00 d . . .
O10 O 0.3459(2) 0.4679(1) 0.14658(9) 0.0248(5) Uani 1.00 d . . .
C1 C 0.3655(2) 0.5136(2) 0.3819(1) 0.0210(6) Uani 1.00 d . . .
C2 C 0.4540(2) 0.4704(2) 0.3980(1) 0.0209(6) Uani 1.00 d . . .
C3 C 0.5543(2) 0.5165(2) 0.4378(1) 0.0209(6) Uani 1.00 d . . .
C4 C 0.6409(2) 0.4791(2) 0.4484(1) 0.0205(6) Uani 1.00 d . . .
C5 C 0.6287(2) 0.3935(2) 0.4204(1) 0.0203(6) Uani 1.00 d . . .
C6 C 0.5268(2) 0.3469(2) 0.3835(1) 0.0212(6) Uani 1.00 d . . .
C7 C 0.4403(2) 0.3846(2) 0.3712(1) 0.0210(6) Uani 1.00 d . . .
C8 C 0.7646(2) 0.6118(2) 0.5058(1) 0.0234(6) Uani 1.00 d . . .
C9 C 0.8840(2) 0.6484(2) 0.5401(1) 0.0266(7) Uani 1.00 d . . .
C10 C 0.9161(2) 0.7412(2) 0.5528(1) 0.0270(7) Uani 1.00 d . . .
C11 C 1.0323(2) 0.7853(2) 0.5913(1) 0.0317(8) Uani 1.00 d . . .
C12 C 1.0616(3) 0.8775(2) 0.6019(2) 0.0422(9) Uani 1.00 d . . .
C13 C 0.3069(2) 0.2546(2) 0.3189(1) 0.0265(7) Uani 1.00 d . . .
C14 C 0.1924(2) 0.2237(2) 0.2785(1) 0.0290(7) Uani 1.00 d . . .
C15 C 0.1471(3) 0.1312(2) 0.2645(2) 0.0327(8) Uani 1.00 d . . .
C16 C 0.0300(3) 0.0965(2) 0.2249(2) 0.0437(9) Uani 1.00 d . . .
C17 C 0.0310(4) 0.0937(2) 0.1555(2) 0.053(1) Uani 1.00 d . . .
C18 C 0.7268(2) 0.3524(2) 0.4255(1) 0.0211(6) Uani 1.00 d . . .
C19 C 0.8006(2) 0.3505(2) 0.3707(1) 0.0212(6) Uani 1.00 d . . .
C20 C 0.8869(2) 0.4184(2) 0.3755(1) 0.0208(6) Uani 1.00 d . . .
C21 C 0.9540(2) 0.4190(2) 0.3258(1) 0.0218(6) Uani 1.00 d . . .
C22 C 0.9381(2) 0.3491(2) 0.2697(1) 0.0202(6) Uani 1.00 d . . .
C23 C 0.8503(2) 0.2810(2) 0.2646(1) 0.0218(6) Uani 1.00 d . . .
C24 C 0.7815(2) 0.2815(2) 0.3140(1) 0.0212(6) Uani 1.00 d . . .
C25 C 1.0580(2) 0.5590(2) 0.3834(1) 0.0250(7) Uani 1.00 d . . .
C26 C 1.1409(2) 0.6262(2) 0.3694(1) 0.0281(7) Uani 1.00 d . . .
C27 C 1.1696(3) 0.7073(2) 0.4272(1) 0.0311(7) Uani 1.00 d . . .
C28 C 1.2566(3) 0.7750(2) 0.4166(2) 0.0377(8) Uani 1.00 d . . .
C29 C 1.2957(3) 0.8512(2) 0.4771(2) 0.0478(10) Uani 1.00 d . . .
C30 C 0.6758(2) 0.1442(2) 0.2537(1) 0.0303(7) Uani 1.00 d . . .
C31 C 0.5743(3) 0.0809(2) 0.2587(1) 0.0323(8) Uani 1.00 d . . .
C32 C 0.5940(3) 0.0414(2) 0.3082(2) 0.0417(9) Uani 1.00 d . . .
C33 C 0.4975(3) -0.0320(2) 0.3031(2) 0.051(1) Uani 1.00 d . . .
C34 C 0.5117(4) -0.0698(4) 0.3546(4) 0.097(2) Uani 1.00 d . . .
C35 C 1.0169(2) 0.3458(2) 0.2171(1) 0.0212(6) Uani 1.00 d . . .
C36 C 0.9841(2) 0.3835(2) 0.1681(1) 0.0203(6) Uani 1.00 d . . .
C37 C 1.0357(2) 0.4641(2) 0.1737(1) 0.0218(6) Uani 1.00 d . . .
C38 C 1.0033(2) 0.5005(2) 0.1303(1) 0.0216(6) Uani 1.00 d . . .
C39 C 0.9167(2) 0.4567(2) 0.0801(1) 0.0209(6) Uani 1.00 d . . .
C40 C 0.8693(2) 0.3744(2) 0.0725(1) 0.0221(6) Uani 1.00 d . . .
C41 C 0.9017(2) 0.3379(2) 0.1155(1) 0.0213(6) Uani 1.00 d . . .
C42 C 1.1620(2) 0.6165(2) 0.1722(1) 0.0281(7) Uani 1.00 d . . .
C43 C 1.2119(3) 0.6946(2) 0.1583(2) 0.0367(8) Uani 1.00 d . . .
C44 C 1.1437(3) 0.7597(2) 0.1781(2) 0.0395(9) Uani 1.00 d . . .
C45 C 1.1934(3) 0.8374(2) 0.1629(2) 0.052(1) Uani 1.00 d . . .
C46 C 1.1271(4) 0.9032(3) 0.1852(2) 0.061(1) Uani 1.00 d . . .
C47 C 0.7783(2) 0.2051(2) 0.0554(1) 0.0272(7) Uani 1.00 d . . .
C48 C 0.7363(3) 0.1234(2) 0.0651(2) 0.0329(8) Uani 1.00 d . . .
C49 C 0.6535(3) 0.0610(2) 0.0092(2) 0.0396(9) Uani 1.00 d . . .
C50 C 0.7090(4) 0.0237(3) -0.0504(2) 0.065(1) Uani 1.00 d . . .
C51 C 0.6301(4) -0.0429(3) -0.1040(2) 0.073(1) Uani 1.00 d . . .
C52 C 0.8674(2) 0.4985(2) 0.0382(1) 0.0210(6) Uani 1.00 d . . .
C53 C 0.7670(2) 0.5324(2) 0.0672(1) 0.0198(6) Uani 1.00 d . . .
C54 C 0.7842(2) 0.6115(2) 0.1134(1) 0.0212(6) Uani 1.00 d . . .
C55 C 0.6958(2) 0.6407(2) 0.1460(1) 0.0203(6) Uani 1.00 d . . .
C56 C 0.5855(2) 0.5915(2) 0.1313(1) 0.0186(6) Uani 1.00 d . . .
C57 C 0.5673(2) 0.5133(2) 0.0840(1) 0.0209(6) Uani 1.00 d . . .
C58 C 0.6563(2) 0.4831(2) 0.0528(1) 0.0209(6) Uani 1.00 d . . .
C59 C 0.8143(2) 0.7776(2) 0.2002(1) 0.0257(7) Uani 1.00 d . . .
C60 C 0.8036(3) 0.8586(2) 0.2506(1) 0.0308(7) Uani 1.00 d . . .
C61 C 0.8173(3) 0.8612(2) 0.3200(1) 0.0332(8) Uani 1.00 d . . .
C62 C 0.9385(3) 0.8679(3) 0.3460(2) 0.0448(10) Uani 1.00 d . . .
C63 C 0.9519(3) 0.8793(3) 0.4169(2) 0.056(1) Uani 1.00 d . . .
C64 C 0.5295(2) 0.3518(2) -0.0035(1) 0.0228(6) Uani 1.00 d . . .
C65 C 0.5315(2) 0.2669(2) -0.0495(1) 0.0237(6) Uani 1.00 d . . .
C66 C 0.4138(2) 0.2097(2) -0.0618(1) 0.0254(7) Uani 1.00 d . . .
C67 C 0.4061(3) 0.1235(2) -0.1099(2) 0.0334(8) Uani 1.00 d . . .
C68 C 0.2889(3) 0.0664(2) -0.1188(2) 0.0381(8) Uani 1.00 d . . .
C69 C 0.4859(2) 0.6228(2) 0.1639(1) 0.0193(6) Uani 1.00 d . . .
C70 C 0.4545(2) 0.5939(2) 0.2201(1) 0.0193(6) Uani 1.00 d . . .
C71 C 0.4919(2) 0.6465(2) 0.2836(1) 0.0221(6) Uani 1.00 d . . .
C72 C 0.4632(2) 0.6214(2) 0.3356(1) 0.0212(6) Uani 1.00 d . . .
C73 C 0.3956(2) 0.5428(2) 0.3259(1) 0.0198(6) Uani 1.00 d . . .
C74 C 0.3582(2) 0.4902(2) 0.2624(1) 0.0211(6) Uani 1.00 d . . .
C75 C 0.3863(2) 0.5156(2) 0.2102(1) 0.0198(6) Uani 1.00 d . . .
C76 C 0.5707(2) 0.7493(2) 0.4145(1) 0.0260(7) Uani 1.00 d . . .
C77 C 0.5933(3) 0.7861(2) 0.4874(1) 0.0296(7) Uani 1.00 d . . .
C78 C 0.6656(3) 0.8735(2) 0.5113(1) 0.0338(8) Uani 1.00 d . . .
C79 C 0.6909(3) 0.9091(2) 0.5841(2) 0.0376(8) Uani 1.00 d . . .
C80 C 0.7679(3) 0.9951(2) 0.6091(2) 0.0487(10) Uani 1.00 d . . .
C81 C 0.2837(2) 0.3847(2) 0.1341(1) 0.0222(6) Uani 1.00 d . . .
C82 C 0.2267(2) 0.3480(2) 0.0658(1) 0.0267(7) Uani 1.00 d . . .
C83 C 0.1652(2) 0.2583(2) 0.0529(1) 0.0310(7) Uani 1.00 d . . .
C84 C 0.0937(3) 0.2157(2) -0.0116(2) 0.0400(9) Uani 1.00 d . . .
C85 C 0.0360(3) 0.1270(2) -0.0199(2) 0.0499(10) Uani 1.00 d . . .
O11 O 0.8295(3) 0.6752(2) 0.3669(2) 0.083(1) Uani 1.00 d . . .
O12 O 0.5192(2) 0.2372(2) 0.0975(1) 0.0535(8) Uani 1.00 d . . .
C86 C 0.7099(4) 0.5465(3) 0.3122(2) 0.063(1) Uani 1.00 d . . .
C87 C 0.8082(3) 0.6145(3) 0.3190(2) 0.045(1) Uani 1.00 d . . .
C88 C 0.8779(4) 0.6018(4) 0.2644(2) 0.083(2) Uani 1.00 d . . .
C89 C 0.6319(3) 0.3667(3) 0.1640(2) 0.056(1) Uani 1.00 d . . .
C90 C 0.5470(3) 0.2879(2) 0.1517(2) 0.0425(10) Uani 1.00 d . . .
C91 C 0.4963(4) 0.2739(3) 0.2088(2) 0.060(1) Uani 1.00 d . . .
H1 H 0.2931 0.4761 0.3706 0.0252 Uiso 1.00 calc . . .
H2 H 0.3623 0.5602 0.4188 0.0252 Uiso 1.00 calc . . .
H3 H 0.5632 0.5748 0.4579 0.0251 Uiso 1.00 calc . . .
H4 H 0.5157 0.2881 0.3662 0.0254 Uiso 1.00 calc . . .
H5 H 0.7568 0.6281 0.4690 0.0281 Uiso 1.00 calc . . .
H6 H 0.7111 0.6311 0.5344 0.0281 Uiso 1.00 calc . . .
H7 H 0.8880 0.6390 0.5802 0.0319 Uiso 1.00 calc . . .
H8 H 0.9362 0.6222 0.5139 0.0319 Uiso 1.00 calc . . .
H9 H 0.9160 0.7494 0.5121 0.0324 Uiso 1.00 calc . . .
H10 H 0.8598 0.7658 0.5761 0.0324 Uiso 1.00 calc . . .
H11 H 1.0325 0.7783 0.6324 0.0381 Uiso 1.00 calc . . .
H12 H 1.0890 0.7605 0.5685 0.0381 Uiso 1.00 calc . . .
H13 H 1.1352 0.9016 0.6256 0.0506 Uiso 1.00 calc . . .
H14 H 1.0615 0.8855 0.5611 0.0506 Uiso 1.00 calc . . .
H15 H 1.0065 0.9033 0.6255 0.0506 Uiso 1.00 calc . . .
H16 H 0.3615 0.2273 0.2961 0.0318 Uiso 1.00 calc . . .
H17 H 0.3010 0.2443 0.3586 0.0318 Uiso 1.00 calc . . .
H18 H 0.1396 0.2534 0.3011 0.0348 Uiso 1.00 calc . . .
H19 H 0.2000 0.2333 0.2386 0.0348 Uiso 1.00 calc . . .
H20 H 0.1998 0.1021 0.2413 0.0393 Uiso 1.00 calc . . .
H21 H 0.1418 0.1221 0.3047 0.0393 Uiso 1.00 calc . . .
H22 H 0.0027 0.0416 0.2248 0.0524 Uiso 1.00 calc . . .
H23 H -0.0204 0.1305 0.2450 0.0524 Uiso 1.00 calc . . .
H24 H -0.0440 0.0715 0.1336 0.0637 Uiso 1.00 calc . . .
H25 H 0.0572 0.1483 0.1548 0.0637 Uiso 1.00 calc . . .
H26 H 0.0806 0.0596 0.1347 0.0637 Uiso 1.00 calc . . .
H27 H 0.7725 0.3825 0.4657 0.0254 Uiso 1.00 calc . . .
H28 H 0.6970 0.2970 0.4237 0.0254 Uiso 1.00 calc . . .
H29 H 0.9003 0.4659 0.4138 0.0249 Uiso 1.00 calc . . .
H30 H 0.8372 0.2333 0.2265 0.0261 Uiso 1.00 calc . . .
H31 H 0.9879 0.5756 0.3921 0.0300 Uiso 1.00 calc . . .
H32 H 1.0890 0.5488 0.4197 0.0300 Uiso 1.00 calc . . .
H33 H 1.2094 0.6077 0.3591 0.0338 Uiso 1.00 calc . . .
H34 H 1.1081 0.6363 0.3335 0.0338 Uiso 1.00 calc . . .
H35 H 1.1014 0.7266 0.4361 0.0374 Uiso 1.00 calc . . .
H36 H 1.1987 0.6961 0.4635 0.0374 Uiso 1.00 calc . . .
H37 H 1.3214 0.7535 0.4022 0.0453 Uiso 1.00 calc . . .
H38 H 1.2239 0.7915 0.3840 0.0453 Uiso 1.00 calc . . .
H39 H 1.3289 0.8357 0.5101 0.0573 Uiso 1.00 calc . . .
H40 H 1.3506 0.8914 0.4675 0.0573 Uiso 1.00 calc . . .
H41 H 1.2319 0.8740 0.4917 0.0573 Uiso 1.00 calc . . .
H42 H 0.6611 0.1592 0.2168 0.0364 Uiso 1.00 calc . . .
H43 H 0.7417 0.1212 0.2497 0.0364 Uiso 1.00 calc . . .
H44 H 0.5126 0.1078 0.2695 0.0388 Uiso 1.00 calc . . .
H45 H 0.5541 0.0382 0.2176 0.0388 Uiso 1.00 calc . . .
H46 H 0.6631 0.0225 0.3021 0.0500 Uiso 1.00 calc . . .
H47 H 0.6006 0.0819 0.3501 0.0500 Uiso 1.00 calc . . .
H48 H 0.4279 -0.0136 0.3066 0.0611 Uiso 1.00 calc . . .
H49 H 0.4940 -0.0736 0.2620 0.0611 Uiso 1.00 calc . . .
H50 H 0.4492 -0.1152 0.3484 0.1159 Uiso 1.00 calc . . .
H51 H 0.5809 -0.0887 0.3517 0.1159 Uiso 1.00 calc . . .
H52 H 0.5139 -0.0292 0.3960 0.1159 Uiso 1.00 calc . . .
H53 H 1.0916 0.3747 0.2373 0.0254 Uiso 1.00 calc . . .
H54 H 1.0171 0.2892 0.1946 0.0254 Uiso 1.00 calc . . .
H55 H 1.0945 0.4951 0.2081 0.0261 Uiso 1.00 calc . . .
H56 H 0.8133 0.3424 0.0368 0.0266 Uiso 1.00 calc . . .
H57 H 1.1542 0.6297 0.2171 0.0338 Uiso 1.00 calc . . .
H58 H 1.2104 0.5782 0.1600 0.0338 Uiso 1.00 calc . . .
H59 H 1.2865 0.7170 0.1810 0.0441 Uiso 1.00 calc . . .
H60 H 1.2165 0.6801 0.1131 0.0441 Uiso 1.00 calc . . .
H61 H 1.0687 0.7371 0.1561 0.0474 Uiso 1.00 calc . . .
H62 H 1.1403 0.7750 0.2235 0.0474 Uiso 1.00 calc . . .
H63 H 1.2695 0.8590 0.1835 0.0619 Uiso 1.00 calc . . .
H64 H 1.1940 0.8227 0.1173 0.0619 Uiso 1.00 calc . . .
H65 H 1.1261 0.9186 0.2308 0.0734 Uiso 1.00 calc . . .
H66 H 1.1619 0.9503 0.1747 0.0734 Uiso 1.00 calc . . .
H67 H 1.0511 0.8826 0.1644 0.0734 Uiso 1.00 calc . . .
H68 H 0.7159 0.2300 0.0515 0.0327 Uiso 1.00 calc . . .
H69 H 0.8162 0.1969 0.0175 0.0327 Uiso 1.00 calc . . .
H70 H 0.8003 0.1005 0.0700 0.0395 Uiso 1.00 calc . . .
H71 H 0.6992 0.1333 0.1033 0.0395 Uiso 1.00 calc . . .
H72 H 0.6163 0.0174 0.0230 0.0475 Uiso 1.00 calc . . .
H73 H 0.5985 0.0881 -0.0019 0.0475 Uiso 1.00 calc . . .
H74 H 0.7408 0.0668 -0.0661 0.0776 Uiso 1.00 calc . . .
H75 H 0.7683 0.0007 -0.0384 0.0776 Uiso 1.00 calc . . .
H76 H 0.5708 -0.0209 -0.1172 0.0871 Uiso 1.00 calc . . .
H77 H 0.6713 -0.0633 -0.1396 0.0871 Uiso 1.00 calc . . .
H78 H 0.5980 -0.0870 -0.0893 0.0871 Uiso 1.00 calc . . .
H79 H 0.9246 0.5429 0.0356 0.0252 Uiso 1.00 calc . . .
H80 H 0.8423 0.4593 -0.0040 0.0252 Uiso 1.00 calc . . .
H81 H 0.8584 0.6465 0.1231 0.0254 Uiso 1.00 calc . . .
H82 H 0.4921 0.4796 0.0727 0.0251 Uiso 1.00 calc . . .
H83 H 0.8774 0.7592 0.2137 0.0308 Uiso 1.00 calc . . .
H84 H 0.8250 0.7852 0.1598 0.0308 Uiso 1.00 calc . . .
H85 H 0.8605 0.9020 0.2463 0.0369 Uiso 1.00 calc . . .
H86 H 0.7301 0.8679 0.2419 0.0369 Uiso 1.00 calc . . .
H87 H 0.7915 0.9080 0.3464 0.0399 Uiso 1.00 calc . . .
H88 H 0.7712 0.8118 0.3225 0.0399 Uiso 1.00 calc . . .
H89 H 0.9618 0.8185 0.3226 0.0538 Uiso 1.00 calc . . .
H90 H 0.9862 0.9141 0.3396 0.0538 Uiso 1.00 calc . . .
H91 H 1.0292 0.8822 0.4304 0.0673 Uiso 1.00 calc . . .
H92 H 0.9306 0.9292 0.4411 0.0673 Uiso 1.00 calc . . .
H93 H 0.9042 0.8335 0.4241 0.0673 Uiso 1.00 calc . . .
H94 H 0.5074 0.3477 0.0365 0.0273 Uiso 1.00 calc . . .
H95 H 0.4764 0.3746 -0.0215 0.0273 Uiso 1.00 calc . . .
H96 H 0.5539 0.2713 -0.0894 0.0285 Uiso 1.00 calc . . .
H97 H 0.5848 0.2444 -0.0314 0.0285 Uiso 1.00 calc . . .
H98 H 0.3937 0.2044 -0.0217 0.0305 Uiso 1.00 calc . . .
H99 H 0.3608 0.2344 -0.0777 0.0305 Uiso 1.00 calc . . .
H100 H 0.4224 0.1283 -0.1506 0.0401 Uiso 1.00 calc . . .
H101 H 0.4613 0.0994 -0.0951 0.0401 Uiso 1.00 calc . . .
H102 H 0.2721 0.0603 -0.0786 0.0458 Uiso 1.00 calc . . .
H103 H 0.2328 0.0897 -0.1337 0.0458 Uiso 1.00 calc . . .
H104 H 0.2888 0.0135 -0.1497 0.0458 Uiso 1.00 calc . . .
H105 H 0.5055 0.6818 0.1796 0.0232 Uiso 1.00 calc . . .
H106 H 0.4211 0.6040 0.1324 0.0232 Uiso 1.00 calc . . .
H107 H 0.5377 0.7004 0.2913 0.0266 Uiso 1.00 calc . . .
H108 H 0.3127 0.4363 0.2546 0.0253 Uiso 1.00 calc . . .
H109 H 0.6402 0.7437 0.3962 0.0312 Uiso 1.00 calc . . .
H110 H 0.5353 0.7838 0.3980 0.0312 Uiso 1.00 calc . . .
H111 H 0.5221 0.7869 0.5046 0.0355 Uiso 1.00 calc . . .
H112 H 0.6317 0.7519 0.5025 0.0355 Uiso 1.00 calc . . .
H113 H 0.7359 0.8730 0.4931 0.0406 Uiso 1.00 calc . . .
H114 H 0.6262 0.9081 0.4973 0.0406 Uiso 1.00 calc . . .
H115 H 0.6206 0.9119 0.6020 0.0451 Uiso 1.00 calc . . .
H116 H 0.7268 0.8729 0.5980 0.0451 Uiso 1.00 calc . . .
H117 H 0.8390 0.9934 0.5920 0.0584 Uiso 1.00 calc . . .
H118 H 0.7327 1.0324 0.5959 0.0584 Uiso 1.00 calc . . .
H119 H 0.7801 1.0136 0.6550 0.0584 Uiso 1.00 calc . . .
H120 H 0.3349 0.3520 0.1403 0.0267 Uiso 1.00 calc . . .
H121 H 0.2273 0.3850 0.1632 0.0267 Uiso 1.00 calc . . .
H122 H 0.1730 0.3792 0.0599 0.0320 Uiso 1.00 calc . . .
H123 H 0.2825 0.3495 0.0367 0.0320 Uiso 1.00 calc . . .
H124 H 0.2213 0.2274 0.0553 0.0372 Uiso 1.00 calc . . .
H125 H 0.1167 0.2578 0.0858 0.0372 Uiso 1.00 calc . . .
H126 H 0.0367 0.2457 -0.0145 0.0480 Uiso 1.00 calc . . .
H127 H 0.1413 0.2153 -0.0451 0.0480 Uiso 1.00 calc . . .
H128 H -0.0125 0.1269 0.0131 0.0598 Uiso 1.00 calc . . .
H129 H -0.0080 0.1018 -0.0611 0.0598 Uiso 1.00 calc . . .
H130 H 0.0925 0.0966 -0.0170 0.0598 Uiso 1.00 calc . . .
H131 H 0.6418 0.5669 0.3146 0.0750 Uiso 1.00 calc . . .
H132 H 0.7059 0.5039 0.2715 0.0750 Uiso 1.00 calc . . .
H133 H 0.7183 0.5247 0.3460 0.0750 Uiso 1.00 calc . . .
H134 H 0.8460 0.5497 0.2319 0.1000 Uiso 1.00 calc . . .
H135 H 0.8790 0.6449 0.2469 0.1000 Uiso 1.00 calc . . .
H136 H 0.9537 0.6025 0.2793 0.1000 Uiso 1.00 calc . . .
H137 H 0.7022 0.3547 0.1499 0.0675 Uiso 1.00 calc . . .
H138 H 0.6047 0.3981 0.1408 0.0675 Uiso 1.00 calc . . .
H139 H 0.6430 0.3978 0.2090 0.0675 Uiso 1.00 calc . . .
H140 H 0.5285 0.3196 0.2468 0.0717 Uiso 1.00 calc . . .
H141 H 0.4160 0.2687 0.2031 0.0717 Uiso 1.00 calc . . .
H142 H 0.5121 0.2244 0.2129 0.0717 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C8 116.6(2) . . . yes
C7 O2 C13 118.1(2) . . . yes
C21 O3 C25 118.0(2) . . . yes
C24 O4 C30 117.2(2) . . . yes
C38 O5 C42 116.4(2) . . . yes
C41 O6 C47 118.3(2) . . . yes
C55 O7 C59 117.9(2) . . . yes
C58 O8 C64 116.6(2) . . . yes
C72 O9 C76 118.9(2) . . . yes
C75 O10 C81 117.4(2) . . . yes
C2 C1 C73 110.6(2) . . . yes
C1 C2 C3 120.2(2) . . . yes
C1 C2 C7 121.3(2) . . . yes
C3 C2 C7 118.4(2) . . . yes
C2 C3 C4 121.3(2) . . . yes
O1 C4 C3 123.3(2) . . . yes
O1 C4 C5 116.4(2) . . . yes
C3 C4 C5 120.4(2) . . . yes
C4 C5 C6 118.5(2) . . . yes
C4 C5 C18 121.2(2) . . . yes
C6 C5 C18 120.1(2) . . . yes
C5 C6 C7 121.3(2) . . . yes
O2 C7 C2 116.4(2) . . . yes
O2 C7 C6 123.5(2) . . . yes
C2 C7 C6 120.0(2) . . . yes
O1 C8 C9 109.2(2) . . . yes
C8 C9 C10 110.8(2) . . . yes
C9 C10 C11 115.0(2) . . . yes
C10 C11 C12 113.2(3) . . . yes
O2 C13 C14 107.7(2) . . . yes
C13 C14 C15 111.6(2) . . . yes
C14 C15 C16 114.1(3) . . . yes
C15 C16 C17 113.6(3) . . . yes
C5 C18 C19 111.4(2) . . . yes
C18 C19 C20 120.6(2) . . . yes
C18 C19 C24 121.0(2) . . . yes
C20 C19 C24 118.4(2) . . . yes
C19 C20 C21 121.8(2) . . . yes
O3 C21 C20 124.1(2) . . . yes
O3 C21 C22 115.7(2) . . . yes
C20 C21 C22 120.2(2) . . . yes
C21 C22 C23 117.9(2) . . . yes
C21 C22 C35 121.0(2) . . . yes
C23 C22 C35 121.0(2) . . . yes
C22 C23 C24 121.6(2) . . . yes
O4 C24 C19 116.9(2) . . . yes
O4 C24 C23 123.1(2) . . . yes
C19 C24 C23 120.0(2) . . . yes
O3 C25 C26 108.0(2) . . . yes
C25 C26 C27 112.2(2) . . . yes
C26 C27 C28 114.0(3) . . . yes
C27 C28 C29 113.3(3) . . . yes
O4 C30 C31 108.8(2) . . . yes
C30 C31 C32 114.8(3) . . . yes
C31 C32 C33 112.6(3) . . . yes
C32 C33 C34 113.8(4) . . . yes
C22 C35 C36 114.9(2) . . . yes
C35 C36 C37 121.0(2) . . . yes
C35 C36 C41 120.9(2) . . . yes
C37 C36 C41 118.1(2) . . . yes
C36 C37 C38 121.5(2) . . . yes
O5 C38 C37 122.8(2) . . . yes
O5 C38 C39 116.9(2) . . . yes
C37 C38 C39 120.3(2) . . . yes
C38 C39 C40 118.0(2) . . . yes
C38 C39 C52 121.5(2) . . . yes
C40 C39 C52 120.3(2) . . . yes
C39 C40 C41 121.6(2) . . . yes
O6 C41 C36 115.8(2) . . . yes
O6 C41 C40 124.0(2) . . . yes
C36 C41 C40 120.2(2) . . . yes
O5 C42 C43 107.8(2) . . . yes
C42 C43 C44 113.8(3) . . . yes
C43 C44 C45 113.4(3) . . . yes
C44 C45 C46 112.8(4) . . . yes
O6 C47 C48 107.1(2) . . . yes
C47 C48 C49 113.3(3) . . . yes
C48 C49 C50 113.9(3) . . . yes
C49 C50 C51 114.5(4) . . . yes
C39 C52 C53 110.1(2) . . . yes
C52 C53 C54 120.6(2) . . . yes
C52 C53 C58 121.3(2) . . . yes
C54 C53 C58 117.8(2) . . . yes
C53 C54 C55 121.9(2) . . . yes
O7 C55 C54 123.6(2) . . . yes
O7 C55 C56 116.3(2) . . . yes
C54 C55 C56 120.1(2) . . . yes
C55 C56 C57 118.2(2) . . . yes
C55 C56 C69 121.5(2) . . . yes
C57 C56 C69 120.2(2) . . . yes
C56 C57 C58 121.7(2) . . . yes
O8 C58 C53 116.9(2) . . . yes
O8 C58 C57 122.9(2) . . . yes
C53 C58 C57 120.2(2) . . . yes
O7 C59 C60 107.4(2) . . . yes
C59 C60 C61 115.0(3) . . . yes
C60 C61 C62 114.2(3) . . . yes
C61 C62 C63 113.2(3) . . . yes
O8 C64 C65 109.3(2) . . . yes
C64 C65 C66 110.4(2) . . . yes
C65 C66 C67 114.3(2) . . . yes
C66 C67 C68 113.1(3) . . . yes
C56 C69 C70 114.4(2) . . . yes
C69 C70 C71 120.1(2) . . . yes
C69 C70 C75 121.5(2) . . . yes
C71 C70 C75 118.3(2) . . . yes
C70 C71 C72 120.9(2) . . . yes
O9 C72 C71 124.4(2) . . . yes
O9 C72 C73 114.6(2) . . . yes
C71 C72 C73 120.9(2) . . . yes
C1 C73 C72 121.7(2) . . . yes
C1 C73 C74 120.2(2) . . . yes
C72 C73 C74 118.0(2) . . . yes
C73 C74 C75 121.0(2) . . . yes
O10 C75 C70 115.9(2) . . . yes
O10 C75 C74 123.3(2) . . . yes
C70 C75 C74 120.7(2) . . . yes
O9 C76 C77 106.6(2) . . . yes
C76 C77 C78 113.1(2) . . . yes
C77 C78 C79 113.0(3) . . . yes
C78 C79 C80 114.0(3) . . . yes
O10 C81 C82 110.2(2) . . . yes
C81 C82 C83 109.2(2) . . . yes
C82 C83 C84 115.5(3) . . . yes
C83 C84 C85 111.6(3) . . . yes
O11 C87 C86 120.9(4) . . . yes
O11 C87 C88 123.5(5) . . . yes
C86 C87 C88 115.6(4) . . . yes
O12 C90 C89 121.6(3) . . . yes
O12 C90 C91 121.4(4) . . . yes
C89 C90 C91 117.0(3) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.385(3) . . yes
O1 C8 1.437(3) . . yes
O2 C7 1.378(3) . . yes
O2 C13 1.423(3) . . yes
O3 C21 1.379(3) . . yes
O3 C25 1.429(3) . . yes
O4 C24 1.384(3) . . yes
O4 C30 1.419(3) . . yes
O5 C38 1.382(3) . . yes
O5 C42 1.431(3) . . yes
O6 C41 1.384(3) . . yes
O6 C47 1.425(3) . . yes
O7 C55 1.386(3) . . yes
O7 C59 1.434(3) . . yes
O8 C58 1.381(3) . . yes
O8 C64 1.436(3) . . yes
O9 C72 1.377(3) . . yes
O9 C76 1.425(3) . . yes
O10 C75 1.383(3) . . yes
O10 C81 1.431(3) . . yes
O11 C87 1.200(5) . . yes
O12 C90 1.215(4) . . yes
C1 C2 1.509(4) . . yes
C1 C73 1.511(4) . . yes
C2 C3 1.393(4) . . yes
C2 C7 1.392(4) . . yes
C3 C4 1.382(4) . . yes
C4 C5 1.393(4) . . yes
C5 C6 1.384(4) . . yes
C5 C18 1.511(4) . . yes
C6 C7 1.394(4) . . yes
C8 C9 1.508(4) . . yes
C9 C10 1.518(4) . . yes
C10 C11 1.522(4) . . yes
C11 C12 1.517(5) . . yes
C13 C14 1.507(4) . . yes
C14 C15 1.523(4) . . yes
C15 C16 1.526(4) . . yes
C16 C17 1.510(6) . . yes
C18 C19 1.521(4) . . yes
C19 C20 1.388(4) . . yes
C19 C24 1.395(4) . . yes
C20 C21 1.386(4) . . yes
C21 C22 1.399(4) . . yes
C22 C23 1.398(4) . . yes
C22 C35 1.518(4) . . yes
C23 C24 1.390(4) . . yes
C25 C26 1.507(4) . . yes
C26 C27 1.528(4) . . yes
C27 C28 1.506(4) . . yes
C28 C29 1.520(5) . . yes
C30 C31 1.513(4) . . yes
C31 C32 1.500(5) . . yes
C32 C33 1.523(5) . . yes
C33 C34 1.503(7) . . yes
C35 C36 1.510(4) . . yes
C36 C37 1.386(4) . . yes
C36 C41 1.395(4) . . yes
C37 C38 1.388(4) . . yes
C38 C39 1.390(4) . . yes
C39 C40 1.391(4) . . yes
C39 C52 1.516(4) . . yes
C40 C41 1.382(4) . . yes
C42 C43 1.511(4) . . yes
C43 C44 1.491(5) . . yes
C44 C45 1.521(5) . . yes
C45 C46 1.487(6) . . yes
C47 C48 1.504(4) . . yes
C48 C49 1.513(4) . . yes
C49 C50 1.508(6) . . yes
C50 C51 1.490(6) . . yes
C52 C53 1.519(4) . . yes
C53 C54 1.391(4) . . yes
C53 C58 1.397(4) . . yes
C54 C55 1.391(4) . . yes
C55 C56 1.393(4) . . yes
C56 C57 1.388(4) . . yes
C56 C69 1.521(4) . . yes
C57 C58 1.393(4) . . yes
C59 C60 1.517(4) . . yes
C60 C61 1.513(4) . . yes
C61 C62 1.510(5) . . yes
C62 C63 1.505(5) . . yes
C64 C65 1.502(4) . . yes
C65 C66 1.522(4) . . yes
C66 C67 1.513(4) . . yes
C67 C68 1.523(4) . . yes
C69 C70 1.516(4) . . yes
C70 C71 1.394(4) . . yes
C70 C75 1.394(4) . . yes
C71 C72 1.387(4) . . yes
C72 C73 1.397(4) . . yes
C73 C74 1.395(4) . . yes
C74 C75 1.390(4) . . yes
C76 C77 1.510(4) . . yes
C77 C78 1.512(4) . . yes
C78 C79 1.507(4) . . yes
C79 C80 1.514(5) . . yes
C81 C82 1.499(4) . . yes
C82 C83 1.524(4) . . yes
C83 C84 1.504(4) . . yes
C84 C85 1.518(5) . . yes
C86 C87 1.467(6) . . yes
C87 C88 1.475(6) . . yes
C89 C90 1.482(6) . . yes
C90 C91 1.487(5) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C1 3.436(3) . 2_666 ?
O1 C2 3.552(3) . 2_666 ?
O2 C91 3.371(4) . . ?
O5 C88 3.565(5) . . ?
O11 C63 3.367(6) . . ?
O11 C62 3.549(6) . . ?
O12 C47 3.382(4) . . ?
O12 C64 3.434(4) . . ?
O12 C65 3.443(4) . . ?
O12 C66 3.521(4) . . ?
O12 C48 3.535(4) . . ?
O12 C51 3.567(6) . 2_655 ?
C2 C4 3.500(3) . 2_666 ?
C2 C3 3.551(4) . 2_666 ?
C3 C3 3.250(5) . 2_666 ?
C3 C4 3.493(4) . 2_666 ?
C3 C86 3.520(5) . . ?
C11 C24 3.592(4) . 2_766 ?
C13 C91 3.443(5) . . ?
C37 C88 3.506(6) . . ?
C37 C81 3.548(4) . 1_655 ?
C38 C88 3.476(5) . . ?
C40 C89 3.565(5) . . ?
C41 C89 3.530(5) . . ?
C54 C88 3.528(5) . . ?
C56 C64 3.580(4) . 2_665 ?
C71 C86 3.557(5) . . ?
C72 C86 3.456(5) . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659202
