#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:52:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180360 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202911.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_7202911
loop_
_publ_author_name
'Yoshizawa, Kazuhiro'
'Toyota, Shinji'
'Toda, Fumio'
'Kato, Masako'
'Csöregh, Ingeborg'
_publ_section_title
;
 A new organic zeolite created by molecular aggregation of
 1,1-bis(3,4-dihydroxyphenyl)cyclohexane in the solid state
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              786
_journal_paper_doi               10.1039/b705163h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '(C18 H20 O4),(C8 H10)'
_chemical_formula_sum            'C26 H30 O4'
_chemical_formula_weight         406.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.276(4)
_cell_angle_beta                 96.005(3)
_cell_angle_gamma                107.958(5)
_cell_formula_units_Z            4
_cell_length_a                   10.263(4)
_cell_length_b                   12.628(4)
_cell_length_c                   17.701(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2160.6(13)
_computing_cell_refinement
;
Rigaku/MSC and Rigaku Corporation (2005). Crystal Structure 3.7.0.
Single Crystal Structure Analysis Software.
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209.
Rigaku. 3-9-12 Akishima, Tokyo 196-8666, Japan.
;
_computing_data_collection
;
Rigaku/MSC and Rigaku Corporation (2005). Crystal Structure 3.7.0.
Single Crystal Structure Analysis Software.
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209.
Rigaku. 3-9-12 Akishima, Tokyo 196-8666, Japan.
;
_computing_data_reduction
;
Watkin, D. J., Prout, C. K., Carruthers, J. R. & Betteridge, P. W. (1996).
CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK.
;
_computing_molecular_graphics    'SHELXTL/XP (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16992
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9489
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0760P)²+0.1350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                7081
_reflns_number_total             9375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705163h.txt
_cod_data_source_block           bccx
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2160.7(13)
_cod_database_code               7202911
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.37795(8) 0.31709(7) 1.20050(5) 0.0253(2) Uani 1 1 d . . .
H1O H 0.4715 0.3461 1.2069 0.050(5) Uiso 1 1 d R . .
O2 O 0.09943(8) 0.24430(8) 1.15915(5) 0.0274(2) Uani 1 1 d . . .
H2O H 0.1455 0.2468 1.2061 0.059(5) Uiso 1 1 d R . .
O7 O 0.14130(9) 0.71646(7) 0.81839(5) 0.0262(2) Uani 1 1 d . . .
H7O H 0.0780 0.7354 0.8369 0.056(5) Uiso 1 1 d R . .
O8 O 0.34099(8) 0.63529(7) 0.77183(5) 0.0282(2) Uani 1 1 d . . .
H8O H 0.3230 0.6985 0.7570 0.059(5) Uiso 1 1 d R . .
O19 O -0.36689(9) 0.16249(7) 0.29163(5) 0.0260(2) Uani 1 1 d . . .
H19O H -0.4536 0.1405 0.2851 0.051(5) Uiso 1 1 calc R . .
O20 O -0.08866(8) 0.24391(7) 0.33596(5) 0.0255(2) Uani 1 1 d . . .
H20O H -0.1387 0.2435 0.2882 0.066(6) Uiso 1 1 d R . .
O25 O -0.15835(9) -0.20961(7) 0.68546(5) 0.0254(2) Uani 1 1 d . . .
H25O H -0.0790 -0.2250 0.6726 0.074(6) Uiso 1 1 d R . .
O26 O -0.34805(8) -0.11660(7) 0.73523(5) 0.0252(2) Uani 1 1 d . . .
H26O H -0.3333 -0.1873 0.7474 0.069(6) Uiso 1 1 d R . .
C1 C 0.32923(12) 0.30898(9) 1.12395(6) 0.0204(2) Uani 1 1 d . . .
C2 C 0.18721(12) 0.27118(9) 1.10384(7) 0.0202(2) Uani 1 1 d . . .
C3 C 0.13002(12) 0.26036(10) 1.02823(7) 0.0212(3) Uani 1 1 d . . .
H3 H 0.0324 0.2340 1.0157 0.022(3) Uiso 1 1 calc R . .
C4 C 0.21346(12) 0.28752(9) 0.97002(6) 0.0203(2) Uani 1 1 d . . .
C5 C 0.35587(12) 0.32669(11) 0.99144(7) 0.0258(3) Uani 1 1 d . . .
H5 H 0.4152 0.3471 0.9533 0.038(4) Uiso 1 1 calc R . .
C6 C 0.41337(12) 0.33670(10) 1.06716(7) 0.0257(3) Uani 1 1 d . . .
H6 H 0.5109 0.3627 1.0800 0.046(4) Uiso 1 1 calc R . .
C7 C 0.14064(12) 0.61194(10) 0.83748(6) 0.0216(3) Uani 1 1 d . . .
C8 C 0.24152(12) 0.57144(10) 0.81219(7) 0.0222(3) Uani 1 1 d . . .
C9 C 0.24509(12) 0.46602(10) 0.82712(7) 0.0229(3) Uani 1 1 d . . .
H9 H 0.3143 0.4397 0.8087 0.030(4) Uiso 1 1 calc R . .
C10 C 0.14925(12) 0.39710(10) 0.86869(6) 0.0217(3) Uani 1 1 d . . .
C11 C 0.05129(12) 0.44075(11) 0.89564(7) 0.0261(3) Uani 1 1 d . . .
H11 H -0.0134 0.3974 0.9255 0.031(4) Uiso 1 1 calc R . .
C12 C 0.04618(13) 0.54588(11) 0.87988(7) 0.0259(3) Uani 1 1 d . . .
H12 H -0.0225 0.5728 0.8983 0.033(4) Uiso 1 1 calc R . .
C13 C 0.15262(12) 0.27960(10) 0.88551(6) 0.0216(3) Uani 1 1 d . . .
C14 C 0.24079(12) 0.23834(10) 0.83208(7) 0.0252(3) Uani 1 1 d . . .
H14A H 0.2062 0.2434 0.7785 0.030(4) Uiso 1 1 calc R . .
H14B H 0.3375 0.2884 0.8425 0.031(4) Uiso 1 1 calc R . .
C15 C 0.23820(14) 0.11874(11) 0.84147(8) 0.0325(3) Uani 1 1 d . . .
H15A H 0.2786 0.1141 0.8940 0.037(4) Uiso 1 1 calc R . .
H15B H 0.2952 0.0969 0.8055 0.039(4) Uiso 1 1 calc R . .
C16 C 0.09107(15) 0.03804(12) 0.82629(9) 0.0392(4) Uani 1 1 d . . .
H16A H 0.0547 0.0356 0.7719 0.040(4) Uiso 1 1 calc R . .
H16B H 0.0915 -0.0381 0.8367 0.048(5) Uiso 1 1 calc R . .
C17 C -0.00259(14) 0.07417(11) 0.87646(8) 0.0338(3) Uani 1 1 d . . .
H17A H 0.0258 0.0660 0.9304 0.032(4) Uiso 1 1 calc R . .
H17B H -0.0989 0.0248 0.8621 0.043(4) Uiso 1 1 calc R . .
C18 C 0.00402(12) 0.19541(11) 0.86813(7) 0.0274(3) Uani 1 1 d . . .
H18A H -0.0549 0.2165 0.9032 0.033(4) Uiso 1 1 calc R . .
H18B H -0.0343 0.2012 0.8154 0.032(4) Uiso 1 1 calc R . .
C19 C -0.32023(12) 0.17680(9) 0.36892(6) 0.0205(2) Uani 1 1 d . . .
C20 C -0.17858(12) 0.21941(9) 0.39020(7) 0.0198(2) Uani 1 1 d . . .
C21 C -0.12400(12) 0.23821(9) 0.46691(7) 0.0202(2) Uani 1 1 d . . .
H21 H -0.0268 0.2682 0.4806 0.026(3) Uiso 1 1 calc R . .
C22 C -0.20986(12) 0.21360(9) 0.52424(6) 0.0194(2) Uani 1 1 d . . .
C23 C -0.35172(12) 0.16894(10) 0.50136(7) 0.0241(3) Uani 1 1 d . . .
H23 H -0.4124 0.1501 0.5390 0.035(4) Uiso 1 1 calc R . .
C24 C -0.40644(12) 0.15129(10) 0.42496(7) 0.0244(3) Uani 1 1 d . . .
H24 H -0.5036 0.1216 0.4110 0.039(4) Uiso 1 1 calc R . .
C25 C -0.15425(12) -0.10463(10) 0.66528(6) 0.0206(2) Uani 1 1 d . . .
C26 C -0.24966(11) -0.05871(10) 0.69188(6) 0.0202(2) Uani 1 1 d . . .
C27 C -0.24863(11) 0.04761(10) 0.67508(6) 0.0210(3) Uani 1 1 d . . .
H27 H -0.3137 0.0782 0.6943 0.029(4) Uiso 1 1 calc R . .
C28 C -0.15406(12) 0.11062(10) 0.63050(6) 0.0206(2) Uani 1 1 d . . .
C29 C -0.06134(12) 0.06154(10) 0.60248(7) 0.0245(3) Uani 1 1 d . . .
H29 H 0.0025 0.1013 0.5708 0.033(4) Uiso 1 1 calc R . .
C30 C -0.06083(12) -0.04373(10) 0.62008(7) 0.0244(3) Uani 1 1 d . . .
H30 H 0.0041 -0.0746 0.6010 0.035(4) Uiso 1 1 calc R . .
C31 C -0.15287(11) 0.22749(10) 0.60973(6) 0.0202(2) Uani 1 1 d . . .
C32 C -0.24268(13) 0.27472(10) 0.65853(7) 0.0249(3) Uani 1 1 d . . .
H32A H -0.3399 0.2260 0.6474 0.029(4) Uiso 1 1 calc R . .
H32B H -0.2117 0.2731 0.7132 0.027(4) Uiso 1 1 calc R . .
C33 C -0.23505(14) 0.39407(11) 0.64350(8) 0.0340(3) Uani 1 1 d . . .
H33A H -0.2697 0.3957 0.5894 0.043(4) Uiso 1 1 calc R . .
H33B H -0.2948 0.4198 0.6756 0.048(5) Uiso 1 1 calc R . .
C34 C -0.08740(15) 0.47264(12) 0.66117(9) 0.0401(4) Uani 1 1 d . . .
H34A H -0.0560 0.4772 0.7164 0.048(5) Uiso 1 1 calc R . .
H34B H -0.0841 0.5486 0.6481 0.048(5) Uiso 1 1 calc R . .
C35 C 0.00868(14) 0.43108(11) 0.61569(8) 0.0340(3) Uani 1 1 d . . .
H35A H 0.1052 0.4790 0.6316 0.044(4) Uiso 1 1 calc R . .
H35B H -0.0146 0.4372 0.5607 0.036(4) Uiso 1 1 calc R . .
C36 C -0.00333(12) 0.30968(10) 0.62778(7) 0.0265(3) Uani 1 1 d . . .
H36A H 0.0318 0.3060 0.6815 0.036(4) Uiso 1 1 calc R . .
H36B H 0.0563 0.2850 0.5950 0.030(4) Uiso 1 1 calc R . .
C37 C -0.63236(16) 0.44800(13) 0.58078(9) 0.0422(4) Uani 1 1 d . . .
C38 C -0.68727(18) 0.36980(17) 0.51896(10) 0.0525(4) Uani 1 1 d . . .
H38 H -0.7149 0.3931 0.4715 0.091(7) Uiso 1 1 calc R . .
C39 C -0.70295(16) 0.25780(16) 0.52465(10) 0.0534(5) Uani 1 1 d . . .
H39 H -0.7399 0.2060 0.4808 0.066(6) Uiso 1 1 calc R . .
C40 C -0.66571(14) 0.21937(13) 0.59328(10) 0.0421(4) Uani 1 1 d . . .
C41 C -0.61031(15) 0.29857(13) 0.65508(9) 0.0379(3) Uani 1 1 d . . .
H41 H -0.5831 0.2760 0.7029 0.056(5) Uiso 1 1 calc R . .
C42 C -0.59418(16) 0.40997(13) 0.64803(9) 0.0388(3) Uani 1 1 d . . .
H42 H -0.5551 0.4624 0.6914 0.059(5) Uiso 1 1 calc R . .
C43 C -0.6138(2) 0.57131(17) 0.57578(15) 0.0705(7) Uani 1 1 d . . .
H43A H -0.5783 0.5940 0.5279 0.138(11) Uiso 1 1 calc R . .
H43B H -0.5482 0.6153 0.6190 0.23(2) Uiso 1 1 calc R . .
H43C H -0.7030 0.5842 0.5772 0.192(15) Uiso 1 1 calc R . .
C44 C -0.6842(2) 0.09804(15) 0.60157(16) 0.0741(7) Uani 1 1 d . . .
H44A H -0.7177 0.0549 0.5517 0.123(10) Uiso 1 1 calc R . .
H44B H -0.7515 0.0705 0.6371 0.111(9) Uiso 1 1 calc R . .
H44C H -0.5955 0.0896 0.6213 0.159(13) Uiso 1 1 calc R . .
C45 C 0.65893(14) 0.30083(12) 0.88879(9) 0.0374(3) Uani 1 1 d . . .
C46 C 0.61294(14) 0.20458(12) 0.83981(8) 0.0337(3) Uani 1 1 d . . .
H46 H 0.5807 0.2084 0.7881 0.042(4) Uiso 1 1 calc R . .
C47 C 0.61253(16) 0.10219(13) 0.86418(9) 0.0408(4) Uani 1 1 d . . .
H47 H 0.5804 0.0372 0.8289 0.060(5) Uiso 1 1 calc R . .
C48 C 0.65824(17) 0.09330(17) 0.93903(11) 0.0535(5) Uani 1 1 d . . .
C49 C 0.70221(18) 0.1907(2) 0.98864(10) 0.0627(6) Uani 1 1 d . . .
H49 H 0.7327 0.1873 1.0407 0.085(6) Uiso 1 1 calc R . .
C50 C 0.70224(16) 0.29167(17) 0.96356(10) 0.0546(5) Uani 1 1 d . . .
H50 H 0.7329 0.3567 0.9987 0.091(7) Uiso 1 1 calc R . .
C51 C 0.6626(2) 0.41213(15) 0.86103(15) 0.0698(6) Uani 1 1 d . . .
H51A H 0.6836 0.4685 0.9048 0.143(11) Uiso 1 1 calc R . .
H51B H 0.5726 0.4060 0.8331 0.169(13) Uiso 1 1 calc R . .
H51C H 0.7341 0.4344 0.8272 0.091(7) Uiso 1 1 calc R . .
C52 C 0.6599(3) -0.0187(3) 0.9646(2) 0.1141(13) Uani 1 1 d . . .
H52A H 0.6128 -0.0331 1.0101 0.137(10) Uiso 1 1 calc R . .
H52B H 0.7556 -0.0178 0.9765 0.183(14) Uiso 1 1 calc R . .
H52C H 0.6122 -0.0778 0.9236 0.21(2) 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 0.0033 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 H1O 109.2 . . ?
C2 O2 H2O 112.5 . . ?
C7 O7 H7O 111.1 . . ?
C8 O8 H8O 112.9 . . ?
C19 O19 H19O 109.5 . . ?
C20 O20 H20O 109.3 . . ?
C25 O25 H25O 109.2 . . ?
C26 O26 H26O 110.7 . . ?
O1 C1 C6 123.94(11) . . ?
O1 C1 C2 117.23(10) . . ?
C6 C1 C2 118.83(11) . . ?
O2 C2 C3 118.60(10) . . ?
O2 C2 C1 120.58(11) . . ?
C3 C2 C1 120.82(10) . . ?
C2 C3 C4 121.15(11) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.19(11) . . ?
C5 C4 C13 120.46(10) . . ?
C3 C4 C13 122.31(10) . . ?
C6 C5 C4 121.71(11) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C1 C6 C5 120.29(11) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O7 C7 C12 124.10(11) . . ?
O7 C7 C8 117.21(10) . . ?
C12 C7 C8 118.70(11) . . ?
C9 C8 O8 118.30(10) . . ?
C9 C8 C7 120.60(10) . . ?
O8 C8 C7 121.10(11) . . ?
C8 C9 C10 121.65(11) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 116.85(11) . . ?
C11 C10 C13 121.22(10) . . ?
C9 C10 C13 121.92(11) . . ?
C12 C11 C10 121.65(11) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C7 120.51(11) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C10 C13 C4 107.20(9) . . ?
C10 C13 C14 110.78(9) . . ?
C4 C13 C14 111.05(10) . . ?
C10 C13 C18 109.21(10) . . ?
C4 C13 C18 112.42(9) . . ?
C14 C13 C18 106.21(10) . . ?
C15 C14 C13 113.19(10) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 111.09(12) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 110.93(12) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.45(11) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C13 113.50(10) . . ?
C17 C18 H18A 108.9 . . ?
C13 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C13 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O19 C19 C24 123.75(11) . . ?
O19 C19 C20 117.13(10) . . ?
C24 C19 C20 119.12(11) . . ?
O20 C20 C19 120.96(11) . . ?
O20 C20 C21 118.57(10) . . ?
C19 C20 C21 120.47(10) . . ?
C20 C21 C22 121.08(11) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 117.37(11) . . ?
C23 C22 C31 119.94(10) . . ?
C21 C22 C31 122.59(10) . . ?
C24 C23 C22 121.64(11) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C19 C24 C23 120.31(11) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O25 C25 C26 117.59(10) . . ?
O25 C25 C30 123.52(10) . . ?
C26 C25 C30 118.89(11) . . ?
O26 C26 C27 118.05(10) . . ?
O26 C26 C25 121.64(10) . . ?
C27 C26 C25 120.31(10) . . ?
C26 C27 C28 121.49(11) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C29 117.27(11) . . ?
C27 C28 C31 122.45(10) . . ?
C29 C28 C31 120.24(10) . . ?
C30 C29 C28 121.32(11) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C25 120.68(11) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C28 C31 C22 106.15(9) . . ?
C28 C31 C32 111.46(9) . . ?
C22 C31 C32 110.77(10) . . ?
C28 C31 C36 109.16(10) . . ?
C22 C31 C36 113.02(9) . . ?
C32 C31 C36 106.35(10) . . ?
C33 C32 C31 112.73(10) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 110.96(12) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.54(12) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.62(11) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 113.90(10) . . ?
C35 C36 H36A 108.8 . . ?
C31 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C31 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C42 C37 C38 117.11(15) . . ?
C42 C37 C43 120.79(17) . . ?
C38 C37 C43 122.10(17) . . ?
C37 C38 C39 121.21(16) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C40 121.48(15) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 116.93(15) . . ?
C41 C40 C44 120.40(18) . . ?
C39 C40 C44 122.67(17) . . ?
C42 C41 C40 120.70(15) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C37 C42 C41 122.56(15) . . ?
C37 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 117.58(15) . . ?
C50 C45 C51 121.42(16) . . ?
C46 C45 C51 121.00(16) . . ?
C45 C46 C47 121.54(14) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C48 C47 C46 120.87(15) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 117.29(16) . . ?
C47 C48 C52 120.3(2) . . ?
C49 C48 C52 122.4(2) . . ?
C50 C49 C48 121.14(16) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C45 121.56(16) . . ?
C49 C50 H50 119.2 . . ?
C45 C50 H50 119.2 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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 1.3811(14) . ?
O1 H1O 0.9085 . ?
O2 C2 1.3854(13) . ?
O2 H2O 0.9055 . ?
O7 C7 1.3792(15) . ?
O7 H7O 0.8475 . ?
O8 C8 1.3833(13) . ?
O8 H8O 0.9194 . ?
O19 C19 1.3839(14) . ?
O19 H19O 0.8400 . ?
O20 C20 1.3830(13) . ?
O20 H20O 0.9409 . ?
O25 C25 1.3819(15) . ?
O25 H25O 0.9408 . ?
O26 C26 1.3835(13) . ?
O26 H26O 0.9822 . ?
C1 C6 1.3835(16) . ?
C1 C2 1.3864(17) . ?
C2 C3 1.3855(17) . ?
C3 C4 1.3988(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3934(17) . ?
C4 C13 1.5449(16) . ?
C5 C6 1.3892(17) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.3872(16) . ?
C7 C8 1.3897(17) . ?
C8 C9 1.3827(17) . ?
C9 C10 1.4012(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.3979(17) . ?
C10 C13 1.5399(17) . ?
C11 C12 1.3875(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.5487(17) . ?
C13 C18 1.5542(16) . ?
C14 C15 1.5212(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.5278(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.3839(16) . ?
C19 C20 1.3874(17) . ?
C20 C21 1.3914(16) . ?
C21 C22 1.3991(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.3950(17) . ?
C22 C31 1.5439(16) . ?
C23 C24 1.3869(17) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900(17) . ?
C25 C30 1.3881(16) . ?
C26 C27 1.3888(17) . ?
C27 C28 1.3978(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.4011(17) . ?
C28 C31 1.5380(17) . ?
C29 C30 1.3840(18) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.5487(16) . ?
C31 C36 1.5530(16) . ?
C32 C33 1.5251(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.5290(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.373(2) . ?
C37 C38 1.376(2) . ?
C37 C43 1.518(2) . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(2) . ?
C40 C44 1.502(2) . ?
C41 C42 1.379(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.374(2) . ?
C45 C46 1.375(2) . ?
C45 C51 1.506(2) . ?
C46 C47 1.385(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(3) . ?
C48 C52 1.514(3) . ?
C49 C50 1.374(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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 O2 0.73(16) . . . . ?
C6 C1 C2 O2 -178.95(11) . . . . ?
O1 C1 C2 C3 -179.82(10) . . . . ?
C6 C1 C2 C3 0.50(17) . . . . ?
O2 C2 C3 C4 179.23(10) . . . . ?
C1 C2 C3 C4 -0.23(18) . . . . ?
C2 C3 C4 C5 -0.56(17) . . . . ?
C2 C3 C4 C13 -178.17(10) . . . . ?
C3 C4 C5 C6 1.11(18) . . . . ?
C13 C4 C5 C6 178.77(11) . . . . ?
O1 C1 C6 C5 -179.62(11) . . . . ?
C2 C1 C6 C5 0.04(18) . . . . ?
C4 C5 C6 C1 -0.87(19) . . . . ?
O7 C7 C8 C9 -178.10(10) . . . . ?
C12 C7 C8 C9 1.87(18) . . . . ?
O7 C7 C8 O8 2.15(16) . . . . ?
C12 C7 C8 O8 -177.88(11) . . . . ?
O8 C8 C9 C10 178.97(10) . . . . ?
C7 C8 C9 C10 -0.79(18) . . . . ?
C8 C9 C10 C11 -1.17(17) . . . . ?
C8 C9 C10 C13 179.99(11) . . . . ?
C9 C10 C11 C12 2.08(18) . . . . ?
C13 C10 C11 C12 -179.07(11) . . . . ?
C10 C11 C12 C7 -1.04(19) . . . . ?
O7 C7 C12 C11 178.99(11) . . . . ?
C8 C7 C12 C11 -0.97(18) . . . . ?
C11 C10 C13 C4 -74.44(14) . . . . ?
C9 C10 C13 C4 104.35(12) . . . . ?
C11 C10 C13 C14 164.25(11) . . . . ?
C9 C10 C13 C14 -16.96(15) . . . . ?
C11 C10 C13 C18 47.60(15) . . . . ?
C9 C10 C13 C18 -133.61(11) . . . . ?
C5 C4 C13 C10 -81.80(13) . . . . ?
C3 C4 C13 C10 95.74(12) . . . . ?
C5 C4 C13 C14 39.34(15) . . . . ?
C3 C4 C13 C14 -143.12(11) . . . . ?
C5 C4 C13 C18 158.18(11) . . . . ?
C3 C4 C13 C18 -24.28(16) . . . . ?
C10 C13 C14 C15 -175.19(10) . . . . ?
C4 C13 C14 C15 65.80(13) . . . . ?
C18 C13 C14 C15 -56.72(13) . . . . ?
C13 C14 C15 C16 58.40(15) . . . . ?
C14 C15 C16 C17 -54.75(16) . . . . ?
C15 C16 C17 C18 53.68(16) . . . . ?
C16 C17 C18 C13 -56.17(15) . . . . ?
C10 C13 C18 C17 175.09(10) . . . . ?
C4 C13 C18 C17 -66.07(14) . . . . ?
C14 C13 C18 C17 55.58(13) . . . . ?
O19 C19 C20 O20 -1.39(16) . . . . ?
C24 C19 C20 O20 178.71(10) . . . . ?
O19 C19 C20 C21 178.73(10) . . . . ?
C24 C19 C20 C21 -1.18(17) . . . . ?
O20 C20 C21 C22 -179.15(10) . . . . ?
C19 C20 C21 C22 0.73(17) . . . . ?
C20 C21 C22 C23 0.43(17) . . . . ?
C20 C21 C22 C31 176.73(10) . . . . ?
C21 C22 C23 C24 -1.15(17) . . . . ?
C31 C22 C23 C24 -177.56(11) . . . . ?
O19 C19 C24 C23 -179.44(11) . . . . ?
C20 C19 C24 C23 0.46(18) . . . . ?
C22 C23 C24 C19 0.73(19) . . . . ?
O25 C25 C26 O26 -1.78(16) . . . . ?
C30 C25 C26 O26 178.04(10) . . . . ?
O25 C25 C26 C27 178.45(10) . . . . ?
C30 C25 C26 C27 -1.73(17) . . . . ?
O26 C26 C27 C28 -178.87(10) . . . . ?
C25 C26 C27 C28 0.91(17) . . . . ?
C26 C27 C28 C29 0.86(17) . . . . ?
C26 C27 C28 C31 178.68(10) . . . . ?
C27 C28 C29 C30 -1.83(18) . . . . ?
C31 C28 C29 C30 -179.70(11) . . . . ?
C28 C29 C30 C25 1.03(19) . . . . ?
O25 C25 C30 C29 -179.42(11) . . . . ?
C26 C25 C30 C29 0.78(18) . . . . ?
C27 C28 C31 C22 -107.53(12) . . . . ?
C29 C28 C31 C22 70.23(13) . . . . ?
C27 C28 C31 C32 13.17(15) . . . . ?
C29 C28 C31 C32 -169.07(10) . . . . ?
C27 C28 C31 C36 130.35(11) . . . . ?
C29 C28 C31 C36 -51.89(14) . . . . ?
C23 C22 C31 C28 78.12(13) . . . . ?
C21 C22 C31 C28 -98.10(12) . . . . ?
C23 C22 C31 C32 -43.03(14) . . . . ?
C21 C22 C31 C32 140.76(11) . . . . ?
C23 C22 C31 C36 -162.25(11) . . . . ?
C21 C22 C31 C36 21.54(15) . . . . ?
C28 C31 C32 C33 175.70(10) . . . . ?
C22 C31 C32 C33 -66.34(13) . . . . ?
C36 C31 C32 C33 56.83(13) . . . . ?
C31 C32 C33 C34 -59.72(15) . . . . ?
C32 C33 C34 C35 55.90(16) . . . . ?
C33 C34 C35 C36 -53.60(16) . . . . ?
C34 C35 C36 C31 55.16(15) . . . . ?
C28 C31 C36 C35 -175.14(10) . . . . ?
C22 C31 C36 C35 66.98(13) . . . . ?
C32 C31 C36 C35 -54.76(13) . . . . ?
C42 C37 C38 C39 -0.1(2) . . . . ?
C43 C37 C38 C39 179.82(15) . . . . ?
C37 C38 C39 C40 0.9(2) . . . . ?
C38 C39 C40 C41 -1.0(2) . . . . ?
C38 C39 C40 C44 178.73(14) . . . . ?
C39 C40 C41 C42 0.3(2) . . . . ?
C44 C40 C41 C42 -179.42(14) . . . . ?
C38 C37 C42 C41 -0.6(2) . . . . ?
C43 C37 C42 C41 179.48(14) . . . . ?
C40 C41 C42 C37 0.5(2) . . . . ?
C50 C45 C46 C47 -1.2(2) . . . . ?
C51 C45 C46 C47 178.23(14) . . . . ?
C45 C46 C47 C48 0.2(2) . . . . ?
C46 C47 C48 C49 1.0(2) . . . . ?
C46 C47 C48 C52 -178.81(15) . . . . ?
C47 C48 C49 C50 -1.1(2) . . . . ?
C52 C48 C49 C50 178.68(16) . . . . ?
C48 C49 C50 C45 0.1(2) . . . . ?
C46 C45 C50 C49 1.1(2) . . . . ?
C51 C45 C50 C49 -178.35(15) . . . . ?
