#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052238.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_7052238
loop_
_publ_author_name
'Torsten Müller'
'Wilhelm Seichter'
'Edwin Weber'
_publ_section_title
;
 Synthesis, crystalline inclusion and structural study of bulkily
 stoppered and rigid framework molecular constructions
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              751
_journal_paper_doi               10.1039/b516244k
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C64 H76 O2'
_chemical_formula_weight         877.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.834(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7567(7)
_cell_length_b                   12.5555(4)
_cell_length_c                   19.2403(6)
_cell_measurement_temperature    93(2)
_cell_volume                     4944.0(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            86450
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         13155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+8.6195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                8801
_reflns_number_total             13155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516244k.txt
_cod_data_source_block           tomu5x1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40857(8) 0.84581(14) 0.24842(9) 0.0145(3) Uani 1 1 d . . .
C2 C 0.42901(9) 0.84534(14) 0.17879(10) 0.0171(3) Uani 1 1 d . . .
H2A H 0.4149 0.7779 0.1513 0.021 Uiso 1 1 calc R . .
H2B H 0.4074 0.9050 0.1459 0.021 Uiso 1 1 calc R . .
C3 C 0.50320(9) 0.85657(14) 0.20117(10) 0.0182(4) Uani 1 1 d . . .
H3 H 0.5160 0.8566 0.1559 0.022 Uiso 1 1 calc R . .
C4 C 0.52452(9) 0.96164(15) 0.24313(11) 0.0196(4) Uani 1 1 d . . .
H4A H 0.5724 0.9704 0.2568 0.024 Uiso 1 1 calc R . .
H4B H 0.5030 1.0221 0.2111 0.024 Uiso 1 1 calc R . .
C5 C 0.50573(9) 0.96136(14) 0.31310(10) 0.0182(4) Uani 1 1 d . . .
H5 H 0.5203 1.0296 0.3406 0.022 Uiso 1 1 calc R . .
C6 C 0.43124(8) 0.95104(14) 0.29123(10) 0.0164(3) Uani 1 1 d . . .
H6A H 0.4097 1.0122 0.2599 0.020 Uiso 1 1 calc R . .
H6B H 0.4187 0.9516 0.3361 0.020 Uiso 1 1 calc R . .
C7 C 0.44249(8) 0.75180(14) 0.29875(10) 0.0178(4) Uani 1 1 d . . .
H7A H 0.4301 0.7514 0.3437 0.021 Uiso 1 1 calc R . .
H7B H 0.4281 0.6837 0.2723 0.021 Uiso 1 1 calc R . .
C8 C 0.51689(9) 0.76278(14) 0.32045(10) 0.0193(4) Uani 1 1 d . . .
H8 H 0.5386 0.7017 0.3528 0.023 Uiso 1 1 calc R . .
C9 C 0.53602(9) 0.76277(15) 0.25074(11) 0.0207(4) Uani 1 1 d . . .
H9A H 0.5841 0.7687 0.2647 0.025 Uiso 1 1 calc R . .
H9B H 0.5222 0.6951 0.2236 0.025 Uiso 1 1 calc R . .
C10 C 0.53885(9) 0.86759(15) 0.36248(10) 0.0210(4) Uani 1 1 d . . .
H10A H 0.5869 0.8747 0.3772 0.025 Uiso 1 1 calc R . .
H10B H 0.5270 0.8677 0.4078 0.025 Uiso 1 1 calc R . .
C11 C 0.33745(9) 0.83502(14) 0.22535(10) 0.0174(3) Uani 1 1 d . . .
C12 C 0.27877(9) 0.82634(15) 0.20270(10) 0.0180(4) Uani 1 1 d . . .
C13 C 0.21233(9) 0.81923(15) 0.17299(10) 0.0180(4) Uani 1 1 d . . .
C14 C 0.15355(9) 0.81346(15) 0.14307(10) 0.0185(4) Uani 1 1 d . . .
C15 C 0.08779(9) 0.80993(15) 0.10878(10) 0.0183(4) Uani 1 1 d . . .
C16 C 0.02897(9) 0.81011(15) 0.07962(10) 0.0185(4) Uani 1 1 d . . .
C17 C -0.03788(9) 0.81433(15) 0.05016(10) 0.0188(4) Uani 1 1 d . . .
C18 C -0.09643(9) 0.82356(15) 0.02662(10) 0.0181(4) Uani 1 1 d . . .
C19 C -0.16725(8) 0.84260(14) -0.00036(10) 0.0164(3) Uani 1 1 d . . .
C20 C -0.18050(9) 0.95821(14) -0.02935(10) 0.0182(4) Uani 1 1 d . . .
H20A H -0.1579 1.0087 0.0107 0.022 Uiso 1 1 calc R . .
H20B H -0.1633 0.9687 -0.0703 0.022 Uiso 1 1 calc R . .
C21 C -0.25425(9) 0.97984(15) -0.05666(10) 0.0199(4) Uani 1 1 d . . .
H21 H -0.2626 1.0547 -0.0752 0.024 Uiso 1 1 calc R . .
C22 C -0.28040(9) 0.96461(15) 0.00719(11) 0.0204(4) Uani 1 1 d . . .
H22A H -0.3278 0.9800 -0.0099 0.024 Uiso 1 1 calc R . .
H22B H -0.2582 1.0147 0.0477 0.024 Uiso 1 1 calc R . .
C23 C -0.26818(9) 0.84996(15) 0.03558(11) 0.0223(4) Uani 1 1 d . . .
H23 H -0.2857 0.8402 0.0770 0.027 Uiso 1 1 calc R . .
C24 C -0.19468(9) 0.82749(15) 0.06344(10) 0.0199(4) Uani 1 1 d . . .
H24A H -0.1865 0.7537 0.0824 0.024 Uiso 1 1 calc R . .
H24B H -0.1723 0.8767 0.1044 0.024 Uiso 1 1 calc R . .
C25 C -0.20255(9) 0.76481(16) -0.06358(11) 0.0234(4) Uani 1 1 d . . .
H25A H -0.1853 0.7735 -0.1047 0.028 Uiso 1 1 calc R . .
H25B H -0.1944 0.6905 -0.0456 0.028 Uiso 1 1 calc R . .
C26 C -0.27637(10) 0.78768(17) -0.09111(12) 0.0279(4) Uani 1 1 d . . .
H26 H -0.2992 0.7374 -0.1321 0.033 Uiso 1 1 calc R . .
C27 C -0.30287(9) 0.77316(16) -0.02728(12) 0.0281(5) Uani 1 1 d . . .
H27A H -0.3505 0.7872 -0.0450 0.034 Uiso 1 1 calc R . .
H27B H -0.2956 0.6989 -0.0091 0.034 Uiso 1 1 calc R . .
C28 C -0.28844(10) 0.90279(17) -0.11939(11) 0.0271(4) Uani 1 1 d . . .
H28A H -0.2714 0.9128 -0.1606 0.033 Uiso 1 1 calc R . .
H28B H -0.3359 0.9176 -0.1382 0.033 Uiso 1 1 calc R . .
C1A C 0.33832(8) 0.64780(14) -0.01667(9) 0.0150(3) Uani 1 1 d . . .
C2A C 0.31854(9) 0.57259(16) 0.03549(10) 0.0214(4) Uani 1 1 d . . .
H2A1 H 0.3406 0.5030 0.0382 0.026 Uiso 1 1 calc R . .
H2A2 H 0.3324 0.6034 0.0858 0.026 Uiso 1 1 calc R . .
C3A C 0.24433(9) 0.55664(17) 0.00690(10) 0.0230(4) Uani 1 1 d . . .
H3A H 0.2317 0.5079 0.0409 0.028 Uiso 1 1 calc R . .
C4A C 0.22296(9) 0.50827(15) -0.07075(10) 0.0213(4) Uani 1 1 d . . .
H4A1 H 0.2443 0.4382 -0.0691 0.026 Uiso 1 1 calc R . .
H4A2 H 0.1751 0.4973 -0.0891 0.026 Uiso 1 1 calc R . .
C5A C 0.24192(9) 0.58272(15) -0.12292(10) 0.0195(4) Uani 1 1 d . . .
H5A H 0.2279 0.5507 -0.1735 0.023 Uiso 1 1 calc R . .
C6A C 0.31616(9) 0.59858(15) -0.09476(10) 0.0183(4) Uani 1 1 d . . .
H6A1 H 0.3286 0.6462 -0.1288 0.022 Uiso 1 1 calc R . .
H6A2 H 0.3382 0.5292 -0.0933 0.022 Uiso 1 1 calc R . .
C7A C 0.30383(8) 0.75625(15) -0.02053(11) 0.0211(4) Uani 1 1 d . . .
H7A1 H 0.3176 0.7892 0.0291 0.025 Uiso 1 1 calc R . .
H7A2 H 0.3162 0.8048 -0.0542 0.025 Uiso 1 1 calc R . .
C8A C 0.22966(9) 0.73940(16) -0.04887(12) 0.0260(4) Uani 1 1 d . . .
H8A H 0.2074 0.8096 -0.0511 0.031 Uiso 1 1 calc R . .
C9A C 0.21087(10) 0.66524(18) 0.00381(12) 0.0295(5) Uani 1 1 d . . .
H9A1 H 0.1629 0.6557 -0.0136 0.035 Uiso 1 1 calc R . .
H9A2 H 0.2246 0.6971 0.0538 0.035 Uiso 1 1 calc R . .
C10A C 0.20835(9) 0.69057(16) -0.12626(11) 0.0253(4) Uani 1 1 d . . .
H10C H 0.1603 0.6811 -0.1451 0.030 Uiso 1 1 calc R . .
H10D H 0.2204 0.7387 -0.1603 0.030 Uiso 1 1 calc R . .
C11A C 0.40951(9) 0.66097(14) 0.01133(10) 0.0172(3) Uani 1 1 d . . .
C12A C 0.46813(9) 0.66750(15) 0.03751(10) 0.0180(4) Uani 1 1 d . . .
C13A C 0.53419(8) 0.67331(15) 0.07198(10) 0.0177(4) Uani 1 1 d . . .
C14A C 0.59219(8) 0.67799(15) 0.10653(10) 0.0175(4) Uani 1 1 d . . .
C15A C 0.65701(8) 0.68028(15) 0.14688(10) 0.0179(4) Uani 1 1 d . . .
C16A C 0.71499(9) 0.67918(15) 0.18180(10) 0.0182(4) Uani 1 1 d . . .
C17A C 0.78107(9) 0.67569(15) 0.21703(10) 0.0188(4) Uani 1 1 d . . .
C18A C 0.83963(9) 0.66994(15) 0.24442(10) 0.0181(4) Uani 1 1 d . . .
C19A C 0.91072(8) 0.65965(14) 0.27451(10) 0.0156(3) Uani 1 1 d . . .
C20A C 0.93152(8) 0.60216(15) 0.35013(10) 0.0176(4) Uani 1 1 d . . .
H20C H 0.9165 0.6435 0.3852 0.021 Uiso 1 1 calc R . .
H20D H 0.9110 0.5308 0.3442 0.021 Uiso 1 1 calc R . .
C21A C 1.00605(9) 0.59073(15) 0.38082(10) 0.0184(4) Uani 1 1 d . . .
H21A H 1.0192 0.5536 0.4297 0.022 Uiso 1 1 calc R . .
C22A C 1.03727(9) 0.70163(16) 0.39062(10) 0.0206(4) Uani 1 1 d . . .
H22C H 1.0854 0.6950 0.4114 0.025 Uiso 1 1 calc R . .
H22D H 1.0226 0.7438 0.4255 0.025 Uiso 1 1 calc R . .
C23A C 1.01759(9) 0.75837(16) 0.31568(10) 0.0203(4) Uani 1 1 d . . .
H23A H 1.0385 0.8303 0.3222 0.024 Uiso 1 1 calc R . .
C24A C 0.94310(8) 0.77089(15) 0.28480(10) 0.0186(4) Uani 1 1 d . . .
H24C H 0.9302 0.8085 0.2368 0.022 Uiso 1 1 calc R . .
H24D H 0.9282 0.8137 0.3193 0.022 Uiso 1 1 calc R . .
C25A C 0.93451(8) 0.59357(15) 0.22066(10) 0.0185(4) Uani 1 1 d . . .
H25C H 0.9140 0.5222 0.2138 0.022 Uiso 1 1 calc R . .
H25D H 0.9215 0.6293 0.1720 0.022 Uiso 1 1 calc R . .
C26A C 1.00908(9) 0.58223(16) 0.25184(10) 0.0198(4) Uani 1 1 d . . .
H26A H 1.0243 0.5396 0.2168 0.024 Uiso 1 1 calc R . .
C27A C 1.04038(9) 0.69282(17) 0.26163(11) 0.0224(4) Uani 1 1 d . . .
H27C H 1.0886 0.6859 0.2809 0.027 Uiso 1 1 calc R . .
H27D H 1.0278 0.7295 0.2133 0.027 Uiso 1 1 calc R . .
C28A C 1.02882(9) 0.52553(16) 0.32663(10) 0.0212(4) Uani 1 1 d . . .
H28C H 1.0769 0.5169 0.3466 0.025 Uiso 1 1 calc R . .
H28D H 1.0088 0.4538 0.3204 0.025 Uiso 1 1 calc R . .
O1G O 0.22686(12) 0.5517(2) 0.30830(11) 0.0666(6) Uani 1 1 d . . .
C1G C 0.28917(15) 0.5416(3) 0.30195(17) 0.0642(10) Uani 1 1 d . . .
H1GA H 0.3170 0.4949 0.3416 0.077 Uiso 1 1 calc R . .
H1GB H 0.3104 0.6123 0.3067 0.077 Uiso 1 1 calc R . .
C2G C 0.28118(15) 0.4943(4) 0.2279(2) 0.0828(13) Uani 1 1 d . . .
H2GA H 0.2956 0.5451 0.1971 0.099 Uiso 1 1 calc R . .
H2GB H 0.3068 0.4278 0.2332 0.099 Uiso 1 1 calc R . .
C3G C 0.21164(14) 0.4729(3) 0.19525(18) 0.0690(10) Uani 1 1 d . . .
H3GA H 0.1937 0.5072 0.1461 0.083 Uiso 1 1 calc R . .
H3GB H 0.2037 0.3953 0.1892 0.083 Uiso 1 1 calc R . .
C4G C 0.18128(15) 0.5157(3) 0.24420(19) 0.0646(9) Uani 1 1 d . . .
H4GA H 0.1522 0.5751 0.2195 0.078 Uiso 1 1 calc R . .
H4GB H 0.1542 0.4600 0.2560 0.078 Uiso 1 1 calc R . .
O2H O 0.45774(14) 0.5472(2) 0.4521(2) 0.0404(8) Uani 0.50 1 d P . .
C1H C 0.52764(13) 0.5641(3) 0.47585(15) 0.0555(8) Uani 1 1 d . . .
H1HA H 0.5447 0.5173 0.4451 0.067 Uiso 1 1 calc R . .
H1HB H 0.5345 0.6383 0.4627 0.067 Uiso 1 1 calc R . .
C2H C 0.43382(16) 0.4506(3) 0.45349(19) 0.0644(9) Uani 1 1 d . . .
H2HA H 0.4432 0.4005 0.4186 0.077 Uiso 1 1 calc R . .
H2HB H 0.3866 0.4505 0.4467 0.077 Uiso 1 1 calc R . .
O3I O 0.03327(19) 0.4582(3) 0.0745(2) 0.0488(9) Uani 0.50 1 d P . .
C1I C -0.02084(17) 0.5068(2) 0.04988(16) 0.0564(8) Uani 1 1 d . . .
H1IA H -0.0126 0.5817 0.0665 0.068 Uiso 1 1 calc R . .
H1IB H -0.0497 0.4761 0.0749 0.068 Uiso 1 1 calc R . .
C2I C 0.05800(17) 0.4909(3) 0.02866(18) 0.0679(9) Uani 1 1 d . . .
H2IA H 0.0973 0.4470 0.0350 0.082 Uiso 1 1 calc R . .
H2IB H 0.0734 0.5644 0.0433 0.082 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
C11 C1 C7 110.49(14) . . ?
C11 C1 C6 110.72(14) . . ?
C7 C1 C6 108.70(14) . . ?
C11 C1 C2 108.76(14) . . ?
C7 C1 C2 108.83(14) . . ?
C6 C1 C2 109.31(14) . . ?
C3 C2 C1 109.97(14) . . ?
C9 C3 C2 109.21(15) . . ?
C9 C3 C4 109.87(15) . . ?
C2 C3 C4 109.22(14) . . ?
C5 C4 C3 109.69(15) . . ?
C4 C5 C6 109.30(15) . . ?
C4 C5 C10 109.70(15) . . ?
C6 C5 C10 109.63(15) . . ?
C5 C6 C1 109.53(14) . . ?
C8 C7 C1 109.70(14) . . ?
C9 C8 C10 109.45(15) . . ?
C9 C8 C7 109.65(15) . . ?
C10 C8 C7 109.37(15) . . ?
C3 C9 C8 109.71(15) . . ?
C8 C10 C5 109.62(15) . . ?
C12 C11 C1 176.69(19) . . ?
C11 C12 C13 176.4(2) . . ?
C14 C13 C12 176.7(2) . . ?
C13 C14 C15 178.3(2) . . ?
C16 C15 C14 177.6(2) . . ?
C15 C16 C17 176.4(2) . . ?
C18 C17 C16 176.1(2) . . ?
C17 C18 C19 176.0(2) . . ?
C18 C19 C20 108.96(15) . . ?
C18 C19 C24 109.89(15) . . ?
C20 C19 C24 109.03(15) . . ?
C18 C19 C25 110.90(15) . . ?
C20 C19 C25 109.10(15) . . ?
C24 C19 C25 108.92(15) . . ?
C21 C20 C19 109.58(14) . . ?
C28 C21 C22 109.93(16) . . ?
C28 C21 C20 109.31(15) . . ?
C22 C21 C20 109.47(15) . . ?
C21 C22 C23 109.69(15) . . ?
C27 C23 C24 109.70(16) . . ?
C27 C23 C22 109.35(16) . . ?
C24 C23 C22 109.43(15) . . ?
C23 C24 C19 109.74(15) . . ?
C26 C25 C19 109.58(15) . . ?
C25 C26 C27 109.52(17) . . ?
C25 C26 C28 109.32(17) . . ?
C27 C26 C28 109.27(17) . . ?
C23 C27 C26 109.83(16) . . ?
C21 C28 C26 109.70(16) . . ?
C11A C1A C6A 110.18(14) . . ?
C11A C1A C2A 108.86(14) . . ?
C6A C1A C2A 108.94(15) . . ?
C11A C1A C7A 110.71(15) . . ?
C6A C1A C7A 108.67(14) . . ?
C2A C1A C7A 109.45(15) . . ?
C3A C2A C1A 109.84(15) . . ?
C4A C3A C2A 109.65(15) . . ?
C4A C3A C9A 109.32(16) . . ?
C2A C3A C9A 109.00(16) . . ?
C5A C4A C3A 109.77(15) . . ?
C10A C5A C4A 109.75(16) . . ?
C10A C5A C6A 109.31(15) . . ?
C4A C5A C6A 109.54(15) . . ?
C5A C6A C1A 109.87(14) . . ?
C8A C7A C1A 109.34(15) . . ?
C10A C8A C9A 109.88(16) . . ?
C10A C8A C7A 109.66(16) . . ?
C9A C8A C7A 109.51(17) . . ?
C8A C9A C3A 109.63(15) . . ?
C5A C10A C8A 109.35(16) . . ?
C12A C11A C1A 176.17(19) . . ?
C11A C12A C13A 175.9(2) . . ?
C14A C13A C12A 176.1(2) . . ?
C13A C14A C15A 177.9(2) . . ?
C16A C15A C14A 177.9(2) . . ?
C15A C16A C17A 176.2(2) . . ?
C18A C17A C16A 176.2(2) . . ?
C17A C18A C19A 177.1(2) . . ?
C18A C19A C24A 110.23(15) . . ?
C18A C19A C20A 110.25(14) . . ?
C24A C19A C20A 109.00(14) . . ?
C18A C19A C25A 109.37(14) . . ?
C24A C19A C25A 109.19(14) . . ?
C20A C19A C25A 108.77(14) . . ?
C21A C20A C19A 109.85(14) . . ?
C22A C21A C20A 109.22(15) . . ?
C22A C21A C28A 109.67(15) . . ?
C20A C21A C28A 109.36(15) . . ?
C21A C22A C23A 109.61(15) . . ?
C27A C23A C22A 109.68(16) . . ?
C27A C23A C24A 109.54(15) . . ?
C22A C23A C24A 109.46(15) . . ?
C23A C24A C19A 109.44(15) . . ?
C26A C25A C19A 109.74(14) . . ?
C27A C26A C25A 109.37(16) . . ?
C27A C26A C28A 109.59(15) . . ?
C25A C26A C28A 109.46(15) . . ?
C23A C27A C26A 109.73(15) . . ?
C26A C28A C21A 109.78(15) . . ?
C4G O1G C1G 108.4(2) . . ?
O1G C1G C2G 108.3(2) . . ?
C3G C2G C1G 104.6(2) . . ?
C4G C3G C2G 107.0(3) . . ?
O1G C4G C3G 111.3(3) . . ?
C2H O2H C1H 120.4(3) . . ?
C2H C1H O2H 121.8(3) 3_666 . ?
O2H C2H C1H 91.8(3) . 3_666 ?
C2I O3I C1I 98.4(3) . . ?
O3I C1I C2I 121.2(3) . 3_565 ?
O3I C2I C1I 121.4(3) . 3_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.464(2) . ?
C1 C7 1.546(2) . ?
C1 C6 1.546(2) . ?
C1 C2 1.548(2) . ?
C2 C3 1.529(2) . ?
C3 C9 1.531(3) . ?
C3 C4 1.534(3) . ?
C4 C5 1.534(3) . ?
C5 C6 1.535(2) . ?
C5 C10 1.531(3) . ?
C7 C8 1.535(2) . ?
C8 C9 1.533(3) . ?
C8 C10 1.534(3) . ?
C11 C12 1.206(2) . ?
C12 C13 1.365(2) . ?
C13 C14 1.214(3) . ?
C14 C15 1.358(3) . ?
C15 C16 1.210(2) . ?
C16 C17 1.371(3) . ?
C17 C18 1.204(3) . ?
C18 C19 1.469(2) . ?
C19 C20 1.547(2) . ?
C19 C24 1.548(2) . ?
C19 C25 1.546(3) . ?
C20 C21 1.534(2) . ?
C21 C28 1.529(3) . ?
C21 C22 1.531(3) . ?
C22 C23 1.531(3) . ?
C23 C27 1.531(3) . ?
C23 C24 1.530(3) . ?
C25 C26 1.538(3) . ?
C26 C27 1.534(3) . ?
C26 C28 1.535(3) . ?
C1A C11A 1.466(2) . ?
C1A C6A 1.543(2) . ?
C1A C2A 1.542(2) . ?
C1A C7A 1.544(2) . ?
C2A C3A 1.532(3) . ?
C3A C4A 1.532(3) . ?
C3A C9A 1.537(3) . ?
C4A C5A 1.527(3) . ?
C5A C10A 1.529(3) . ?
C5A C6A 1.533(2) . ?
C7A C8A 1.533(2) . ?
C8A C10A 1.530(3) . ?
C8A C9A 1.530(3) . ?
C11A C12A 1.205(2) . ?
C12A C13A 1.365(2) . ?
C13A C14A 1.212(2) . ?
C14A C15A 1.360(2) . ?
C15A C16A 1.211(2) . ?
C16A C17A 1.366(2) . ?
C17A C18A 1.204(2) . ?
C18A C19A 1.462(2) . ?
C19A C24A 1.546(2) . ?
C19A C20A 1.548(2) . ?
C19A C25A 1.547(2) . ?
C20A C21A 1.533(2) . ?
C21A C22A 1.533(3) . ?
C21A C28A 1.534(3) . ?
C22A C23A 1.533(3) . ?
C23A C27A 1.534(3) . ?
C23A C24A 1.533(2) . ?
C25A C26A 1.534(2) . ?
C26A C27A 1.530(3) . ?
C26A C28A 1.531(3) . ?
O1G C4G 1.371(4) . ?
O1G C1G 1.408(4) . ?
C1G C2G 1.498(5) . ?
C2G C3G 1.453(4) . ?
C3G C4G 1.426(4) . ?
O2H C2H 1.323(5) . ?
O2H C1H 1.447(4) . ?
C1H C2H 1.346(4) 3_666 ?
C2H C1H 1.346(4) 3_666 ?
O3I C2I 1.248(5) . ?
O3I C1I 1.267(5) . ?
C1I C2I 1.452(4) 3_565 ?
C2I C1I 1.452(4) 3_565 ?
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
C11 C1 C2 C3 179.98(14) . . . . ?
C7 C1 C2 C3 -59.60(18) . . . . ?
C6 C1 C2 C3 58.98(18) . . . . ?
C1 C2 C3 C9 60.40(19) . . . . ?
C1 C2 C3 C4 -59.77(19) . . . . ?
C9 C3 C4 C5 -58.99(19) . . . . ?
C2 C3 C4 C5 60.77(19) . . . . ?
C3 C4 C5 C6 -61.02(19) . . . . ?
C3 C4 C5 C10 59.22(19) . . . . ?
C4 C5 C6 C1 60.05(18) . . . . ?
C10 C5 C6 C1 -60.22(19) . . . . ?
C11 C1 C6 C5 -178.70(14) . . . . ?
C7 C1 C6 C5 59.76(18) . . . . ?
C2 C1 C6 C5 -58.90(18) . . . . ?
C11 C1 C7 C8 178.33(15) . . . . ?
C6 C1 C7 C8 -59.98(18) . . . . ?
C2 C1 C7 C8 58.98(18) . . . . ?
C1 C7 C8 C9 -59.68(19) . . . . ?
C1 C7 C8 C10 60.34(19) . . . . ?
C2 C3 C9 C8 -60.46(19) . . . . ?
C4 C3 C9 C8 59.31(19) . . . . ?
C10 C8 C9 C3 -59.69(19) . . . . ?
C7 C8 C9 C3 60.27(19) . . . . ?
C9 C8 C10 C5 59.97(19) . . . . ?
C7 C8 C10 C5 -60.17(19) . . . . ?
C4 C5 C10 C8 -59.81(19) . . . . ?
C6 C5 C10 C8 60.22(19) . . . . ?
C7 C1 C11 C12 -123(3) . . . . ?
C6 C1 C11 C12 116(3) . . . . ?
C2 C1 C11 C12 -4(3) . . . . ?
C1 C11 C12 C13 -21(6) . . . . ?
C11 C12 C13 C14 18(6) . . . . ?
C12 C13 C14 C15 -61(9) . . . . ?
C13 C14 C15 C16 -58(10) . . . . ?
C14 C15 C16 C17 -20(8) . . . . ?
C15 C16 C17 C18 22(6) . . . . ?
C16 C17 C18 C19 16(5) . . . . ?
C17 C18 C19 C20 35(3) . . . . ?
C17 C18 C19 C24 -85(3) . . . . ?
C17 C18 C19 C25 155(3) . . . . ?
C18 C19 C20 C21 -179.15(15) . . . . ?
C24 C19 C20 C21 -59.21(18) . . . . ?
C25 C19 C20 C21 59.64(19) . . . . ?
C19 C20 C21 C28 -60.43(19) . . . . ?
C19 C20 C21 C22 60.03(19) . . . . ?
C28 C21 C22 C23 59.5(2) . . . . ?
C20 C21 C22 C23 -60.6(2) . . . . ?
C21 C22 C23 C27 -59.6(2) . . . . ?
C21 C22 C23 C24 60.5(2) . . . . ?
C27 C23 C24 C19 59.9(2) . . . . ?
C22 C23 C24 C19 -60.0(2) . . . . ?
C18 C19 C24 C23 178.67(15) . . . . ?
C20 C19 C24 C23 59.30(19) . . . . ?
C25 C19 C24 C23 -59.65(19) . . . . ?
C18 C19 C25 C26 -179.35(16) . . . . ?
C20 C19 C25 C26 -59.3(2) . . . . ?
C24 C19 C25 C26 59.6(2) . . . . ?
C19 C25 C26 C27 -59.9(2) . . . . ?
C19 C25 C26 C28 59.8(2) . . . . ?
C24 C23 C27 C26 -59.9(2) . . . . ?
C22 C23 C27 C26 60.1(2) . . . . ?
C25 C26 C27 C23 59.9(2) . . . . ?
C28 C26 C27 C23 -59.9(2) . . . . ?
C22 C21 C28 C26 -59.3(2) . . . . ?
C20 C21 C28 C26 60.8(2) . . . . ?
C25 C26 C28 C21 -60.5(2) . . . . ?
C27 C26 C28 C21 59.3(2) . . . . ?
C11A C1A C2A C3A -179.41(15) . . . . ?
C6A C1A C2A C3A -59.23(19) . . . . ?
C7A C1A C2A C3A 59.46(19) . . . . ?
C1A C2A C3A C4A 59.7(2) . . . . ?
C1A C2A C3A C9A -59.9(2) . . . . ?
C2A C3A C4A C5A -59.9(2) . . . . ?
C9A C3A C4A C5A 59.5(2) . . . . ?
C3A C4A C5A C10A -60.08(19) . . . . ?
C3A C4A C5A C6A 59.9(2) . . . . ?
C10A C5A C6A C1A 60.34(19) . . . . ?
C4A C5A C6A C1A -59.95(19) . . . . ?
C11A C1A C6A C5A 178.71(15) . . . . ?
C2A C1A C6A C5A 59.36(19) . . . . ?
C7A C1A C6A C5A -59.82(19) . . . . ?
C11A C1A C7A C8A -179.17(16) . . . . ?
C6A C1A C7A C8A 59.7(2) . . . . ?
C2A C1A C7A C8A -59.2(2) . . . . ?
C1A C7A C8A C10A -60.6(2) . . . . ?
C1A C7A C8A C9A 60.0(2) . . . . ?
C10A C8A C9A C3A 59.6(2) . . . . ?
C7A C8A C9A C3A -61.0(2) . . . . ?
C4A C3A C9A C8A -59.2(2) . . . . ?
C2A C3A C9A C8A 60.6(2) . . . . ?
C4A C5A C10A C8A 59.8(2) . . . . ?
C6A C5A C10A C8A -60.3(2) . . . . ?
C9A C8A C10A C5A -59.7(2) . . . . ?
C7A C8A C10A C5A 60.7(2) . . . . ?
C6A C1A C11A C12A -115(3) . . . . ?
C2A C1A C11A C12A 4(3) . . . . ?
C7A C1A C11A C12A 125(3) . . . . ?
C1A C11A C12A C13A -31(5) . . . . ?
C11A C12A C13A C14A -8(5) . . . . ?
C12A C13A C14A C15A 44(8) . . . . ?
C13A C14A C15A C16A 71(9) . . . . ?
C14A C15A C16A C17A 43(8) . . . . ?
C15A C16A C17A C18A -7(6) . . . . ?
C16A C17A C18A C19A -10(7) . . . . ?
C17A C18A C19A C24A 122(4) . . . . ?
C17A C18A C19A C20A -118(4) . . . . ?
C17A C18A C19A C25A 2(4) . . . . ?
C18A C19A C20A C21A 179.41(15) . . . . ?
C24A C19A C20A C21A -59.47(18) . . . . ?
C25A C19A C20A C21A 59.49(18) . . . . ?
C19A C20A C21A C22A 60.03(19) . . . . ?
C19A C20A C21A C28A -60.00(19) . . . . ?
C20A C21A C22A C23A -60.52(19) . . . . ?
C28A C21A C22A C23A 59.32(19) . . . . ?
C21A C22A C23A C27A -59.36(19) . . . . ?
C21A C22A C23A C24A 60.86(19) . . . . ?
C27A C23A C24A C19A 59.98(19) . . . . ?
C22A C23A C24A C19A -60.32(19) . . . . ?
C18A C19A C24A C23A -179.46(15) . . . . ?
C20A C19A C24A C23A 59.41(18) . . . . ?
C25A C19A C24A C23A -59.29(19) . . . . ?
C18A C19A C25A C26A -179.93(15) . . . . ?
C24A C19A C25A C26A 59.38(19) . . . . ?
C20A C19A C25A C26A -59.46(19) . . . . ?
C19A C25A C26A C27A -59.92(19) . . . . ?
C19A C25A C26A C28A 60.2(2) . . . . ?
C22A C23A C27A C26A 59.56(19) . . . . ?
C24A C23A C27A C26A -60.6(2) . . . . ?
C25A C26A C27A C23A 60.39(19) . . . . ?
C28A C26A C27A C23A -59.60(19) . . . . ?
C27A C26A C28A C21A 59.60(19) . . . . ?
C25A C26A C28A C21A -60.3(2) . . . . ?
C22A C21A C28A C26A -59.52(19) . . . . ?
C20A C21A C28A C26A 60.23(19) . . . . ?
C4G O1G C1G C2G -0.5(4) . . . . ?
O1G C1G C2G C3G -3.3(4) . . . . ?
C1G C2G C3G C4G 5.7(5) . . . . ?
C1G O1G C4G C3G 4.4(4) . . . . ?
C2G C3G C4G O1G -6.5(5) . . . . ?
C2H O2H C1H C2H -66.0(6) . . . 3_666 ?
C1H O2H C2H C1H 51.0(4) . . . 3_666 ?
C2I O3I C1I C2I 45.2(5) . . . 3_565 ?
C1I O3I C2I C1I -45.3(5) . . . 3_565 ?
