#------------------------------------------------------------------------------
#$Date: 2017-09-12 05:55:36 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/70/1547039.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_1547039
loop_
_publ_author_name
'Bojtár, Márton'
'Simon, András'
'Bombicz, Petra'
'Bitter, István'
_publ_section_title
;
 Expanding the Pillararene Chemistry: Synthesis and Application of a 10 +
 1 Functionalized Pillar[5]arene.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4528
_journal_page_last               4531
_journal_paper_doi               10.1021/acs.orglett.7b02092
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         '(C47 H52 O10), 1.5(C3 H6 O)'
_chemical_formula_sum            'C51.5 H61 O11.5'
_chemical_formula_weight         864.00
_chemical_name_common            pillar[5]arene
_chemical_name_systematic        C-allyl-monohydroxy-nonamethoxy-pillar[5]arene
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.625(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.9505(14)
_cell_length_b                   10.6788(8)
_cell_length_c                   37.929(3)
_cell_measurement_reflns_used    18497
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.08
_cell_volume                     9251.0(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1836
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            52511
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.078
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       prism
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4042
_reflns_number_total             8190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol7b02092_si_002.cif
_cod_data_source_block
F:\Petra2017\Bitter\BM3263-acetone\ref-nagytheta\ref6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C51.50 H61 O11.50'
_cod_database_code               1547039
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O11 O 0.48262(13) 0.6475(3) 0.41637(9) 0.0421(9) Uani 1 1 d . . .
H11 H 0.5047 0.6116 0.4040 0.063 Uiso 1 1 calc R U .
C11 C 0.46084(18) 0.5624(5) 0.43921(11) 0.0336(11) Uani 1 1 d . . .
C12 C 0.40598(18) 0.5893(5) 0.45123(11) 0.0336(11) Uani 1 1 d . . .
C13 C 0.38218(17) 0.5081(5) 0.47496(12) 0.0340(11) Uani 1 1 d . . .
O14 O 0.38802(12) 0.3258(3) 0.50952(8) 0.0392(8) Uani 1 1 d . . .
C14 C 0.41363(18) 0.4008(5) 0.48547(11) 0.0331(11) Uani 1 1 d . . .
C15 C 0.46754(18) 0.3768(5) 0.47393(11) 0.0332(11) Uani 1 1 d . . .
H15 H 0.4880 0.3056 0.4821 0.040 Uiso 1 1 calc R U .
C16 C 0.49192(17) 0.4549(5) 0.45074(11) 0.0336(11) Uani 1 1 d . . .
C17 C 0.32268(16) 0.5323(5) 0.48815(12) 0.0343(11) Uani 1 1 d . . .
H17A H 0.3164 0.6218 0.4897 0.041 Uiso 1 1 calc R U .
H17B H 0.3222 0.4975 0.5117 0.041 Uiso 1 1 calc R U .
C18 C 0.4168(2) 0.2106(5) 0.51966(14) 0.0469(13) Uani 1 1 d . . .
H18A H 0.4236 0.1639 0.4988 0.070 Uiso 1 1 calc R U .
H18B H 0.3925 0.1625 0.5339 0.070 Uiso 1 1 calc R U .
H18C H 0.4535 0.2282 0.5331 0.070 Uiso 1 1 calc R U .
C21 C 0.53867(17) 0.3282(5) 0.34080(12) 0.0377(12) Uani 1 1 d . . .
H21 H 0.5406 0.3658 0.3188 0.045 Uiso 1 1 calc R U .
O22 O 0.55110(14) 0.5293(4) 0.37005(9) 0.0501(10) Uani 1 1 d . . .
C22 C 0.54540(19) 0.4007(5) 0.37134(12) 0.0362(11) Uani 1 1 d . . .
C23 C 0.54559(17) 0.3467(5) 0.40428(12) 0.0351(12) Uani 1 1 d . . .
C24 C 0.53666(16) 0.2173(5) 0.40665(12) 0.0342(11) Uani 1 1 d . . .
H24 H 0.5364 0.1788 0.4286 0.041 Uiso 1 1 calc R U .
O25 O 0.51843(16) 0.0191(4) 0.37716(10) 0.0593(11) Uani 1 1 d . . .
C25 C 0.52821(18) 0.1477(5) 0.37591(13) 0.0366(12) Uani 1 1 d . . .
C26 C 0.52907(17) 0.2004(5) 0.34279(12) 0.0341(11) Uani 1 1 d . . .
C27 C 0.55100(17) 0.4250(5) 0.43828(12) 0.0352(11) Uani 1 1 d . . .
H27A H 0.5743 0.3795 0.4568 0.042 Uiso 1 1 calc R U .
H27B H 0.5712 0.5025 0.4341 0.042 Uiso 1 1 calc R U .
C28 C 0.4956(3) -0.0306(7) 0.40737(18) 0.083(2) Uani 1 1 d . . .
H28A H 0.5195 -0.0047 0.4283 0.124 Uiso 1 1 calc R U .
H28B H 0.4952 -0.1203 0.4060 0.124 Uiso 1 1 calc R U .
H28C H 0.4563 -0.0005 0.4084 0.124 Uiso 1 1 calc R U .
C29 C 0.5400(2) 0.5903(6) 0.33558(15) 0.0572(16) Uani 1 1 d . . .
H29A H 0.5687 0.5633 0.3204 0.086 Uiso 1 1 calc R U .
H29B H 0.5425 0.6795 0.3386 0.086 Uiso 1 1 calc R U .
H29C H 0.5016 0.5683 0.3251 0.086 Uiso 1 1 calc R U .
O31 O 0.33831(13) 0.3545(4) 0.26001(10) 0.0519(10) Uani 1 1 d . . .
C31 C 0.36443(19) 0.2464(5) 0.27376(12) 0.0386(12) Uani 1 1 d . . .
C32 C 0.42443(19) 0.2366(5) 0.28292(12) 0.0402(12) Uani 1 1 d . . .
H32 H 0.4485 0.3046 0.2793 0.048 Uiso 1 1 calc R U .
C33 C 0.44914(19) 0.1263(5) 0.29744(12) 0.0389(12) Uani 1 1 d . . .
O34 O 0.43885(14) -0.0841(4) 0.31521(10) 0.0565(10) Uani 1 1 d . . .
C34 C 0.41260(19) 0.0249(5) 0.30138(13) 0.0398(12) Uani 1 1 d . . .
C35 C 0.35326(19) 0.0331(5) 0.29154(12) 0.0411(13) Uani 1 1 d . . .
H35 H 0.3295 -0.0361 0.2942 0.049 Uiso 1 1 calc R U .
C36 C 0.32832(19) 0.1442(5) 0.27759(12) 0.0387(12) Uani 1 1 d . . .
C37 C 0.51503(18) 0.1241(5) 0.30910(12) 0.0419(13) Uani 1 1 d . . .
H37A H 0.5277 0.0382 0.3133 0.050 Uiso 1 1 calc R U .
H37B H 0.5362 0.1581 0.2904 0.050 Uiso 1 1 calc R U .
C38 C 0.4010(3) -0.1803(6) 0.32582(19) 0.075(2) Uani 1 1 d . . .
H38A H 0.3761 -0.1467 0.3424 0.112 Uiso 1 1 calc R U .
H38B H 0.4240 -0.2473 0.3367 0.112 Uiso 1 1 calc R U .
H38C H 0.3773 -0.2114 0.3054 0.112 Uiso 1 1 calc R U .
C39 C 0.3766(2) 0.4564(6) 0.25443(16) 0.0573(16) Uani 1 1 d . . .
H39A H 0.3957 0.4834 0.2768 0.086 Uiso 1 1 calc R U .
H39B H 0.3543 0.5245 0.2434 0.086 Uiso 1 1 calc R U .
H39C H 0.4054 0.4298 0.2393 0.086 Uiso 1 1 calc R U .
O41 O 0.16154(12) 0.4666(3) 0.33667(8) 0.0404(8) Uani 1 1 d . . .
C41 C 0.18131(18) 0.3467(5) 0.33102(12) 0.0357(12) Uani 1 1 d . . .
C42 C 0.21038(17) 0.3120(5) 0.30200(12) 0.0366(12) Uani 1 1 d . . .
H42 H 0.2176 0.3718 0.2851 0.044 Uiso 1 1 calc R U .
C43 C 0.22869(18) 0.1897(5) 0.29790(12) 0.0369(12) Uani 1 1 d . . .
O44 O 0.23193(13) -0.0202(4) 0.31657(9) 0.0481(9) Uani 1 1 d . . .
C44 C 0.21498(18) 0.1009(5) 0.32299(13) 0.0388(12) Uani 1 1 d . . .
C45 C 0.18663(17) 0.1372(5) 0.35189(12) 0.0370(12) Uani 1 1 d . . .
H45 H 0.1789 0.0773 0.3686 0.044 Uiso 1 1 calc R U .
C46 C 0.16949(17) 0.2596(5) 0.35664(12) 0.0344(11) Uani 1 1 d . . .
C47 C 0.26267(17) 0.1528(5) 0.26715(12) 0.0405(13) Uani 1 1 d . . .
H47A H 0.2554 0.2140 0.2483 0.049 Uiso 1 1 calc R U .
H47B H 0.2486 0.0724 0.2580 0.049 Uiso 1 1 calc R U .
C48 C 0.2194(2) -0.1131(6) 0.34166(16) 0.0611(16) Uani 1 1 d . . .
H48A H 0.2391 -0.0925 0.3644 0.092 Uiso 1 1 calc R U .
H48B H 0.2328 -0.1932 0.3342 0.092 Uiso 1 1 calc R U .
H48C H 0.1780 -0.1165 0.3432 0.092 Uiso 1 1 calc R U .
C49 C 0.1664(2) 0.5557(5) 0.30951(14) 0.0485(14) Uani 1 1 d . . .
H49A H 0.2070 0.5681 0.3063 0.073 Uiso 1 1 calc R U .
H49B H 0.1496 0.6336 0.3160 0.073 Uiso 1 1 calc R U .
H49C H 0.1460 0.5257 0.2878 0.073 Uiso 1 1 calc R U .
O51 O 0.23228(12) 0.6737(3) 0.45056(9) 0.0408(8) Uani 1 1 d . . .
C51 C 0.22926(17) 0.5471(5) 0.44534(12) 0.0339(11) Uani 1 1 d . . .
C52 C 0.18650(18) 0.4877(5) 0.42180(11) 0.0327(11) Uani 1 1 d . . .
H52 H 0.1577 0.5364 0.4094 0.039 Uiso 1 1 calc R U .
C53 C 0.18590(17) 0.3608(5) 0.41652(11) 0.0317(11) Uani 1 1 d . . .
O54 O 0.22591(12) 0.1610(3) 0.43061(8) 0.0419(9) Uani 1 1 d . . .
C54 C 0.22911(18) 0.2869(5) 0.43594(12) 0.0341(11) Uani 1 1 d . . .
C55 C 0.27168(18) 0.3454(5) 0.45930(12) 0.0360(12) Uani 1 1 d . . .
H55 H 0.2997 0.2965 0.4722 0.043 Uiso 1 1 calc R U .
C56 C 0.27317(17) 0.4742(5) 0.46367(11) 0.0304(11) Uani 1 1 d . . .
C57 C 0.14144(18) 0.2981(5) 0.38979(12) 0.0347(11) Uani 1 1 d . . .
H57A H 0.1094 0.3555 0.3833 0.042 Uiso 1 1 calc R U .
H57B H 0.1256 0.2247 0.4005 0.042 Uiso 1 1 calc R U .
C58 C 0.2757(2) 0.0884(5) 0.44394(14) 0.0486(14) Uani 1 1 d . . .
H58A H 0.3105 0.1237 0.4358 0.073 Uiso 1 1 calc R U .
H58B H 0.2711 0.0038 0.4356 0.073 Uiso 1 1 calc R U .
H58C H 0.2791 0.0891 0.4694 0.073 Uiso 1 1 calc R U .
C59 C 0.1881(2) 0.7500(5) 0.43187(14) 0.0481(14) Uani 1 1 d . . .
H59A H 0.1894 0.7395 0.4068 0.072 Uiso 1 1 calc R U .
H59B H 0.1950 0.8363 0.4380 0.072 Uiso 1 1 calc R U .
H59C H 0.1503 0.7254 0.4382 0.072 Uiso 1 1 calc R U .
C121 C 0.37700(19) 0.7122(5) 0.44033(13) 0.0405(12) Uani 1 1 d . . .
H12A H 0.3348 0.7032 0.4397 0.049 Uiso 1 1 calc R U .
H12B H 0.3863 0.7342 0.4167 0.049 Uiso 1 1 calc R U .
C122 C 0.3974(2) 0.8164(5) 0.46605(13) 0.0432(13) Uani 1 1 d . . .
H122 H 0.4362 0.8419 0.4667 0.052 Uiso 1 1 calc R U .
C123 C 0.3640(3) 0.8726(6) 0.48736(15) 0.0568(15) Uani 1 1 d . . .
H12C H 0.3249 0.8494 0.4874 0.068 Uiso 1 1 calc R U .
H12D H 0.3793 0.9357 0.5024 0.068 Uiso 1 1 calc R U .
O201 O 0.40559(17) 0.5044(4) 0.34656(12) 0.0801(14) Uani 1 1 d . . .
C201 C 0.3688(2) 0.4506(6) 0.36154(14) 0.0478(14) Uani 1 1 d . . .
C202 C 0.3783(2) 0.3187(6) 0.37395(17) 0.0675(18) Uani 1 1 d . . .
H20A H 0.4142 0.2876 0.3662 0.101 Uiso 1 1 calc R U .
H20B H 0.3463 0.2675 0.3642 0.101 Uiso 1 1 calc R U .
H20C H 0.3805 0.3163 0.3993 0.101 Uiso 1 1 calc R U .
C203 C 0.3131(2) 0.5114(6) 0.36804(16) 0.0622(17) Uani 1 1 d . . .
H20D H 0.3106 0.5177 0.3931 0.093 Uiso 1 1 calc R U .
H20E H 0.2809 0.4623 0.3575 0.093 Uiso 1 1 calc R U .
H20F H 0.3115 0.5936 0.3578 0.093 Uiso 1 1 calc R U .
C301 C 0.5000 0.7291(9) 0.2500 0.053(2) Uani 1 2 d S T P
O302 O 0.5000 0.6126(7) 0.2500 0.081(2) Uani 1 2 d S T P
C303 C 0.5508(2) 0.8003(6) 0.26712(15) 0.0616(17) Uani 1 1 d . . .
H30A H 0.5406 0.8364 0.2889 0.092 Uiso 1 1 calc R U .
H30B H 0.5611 0.8657 0.2515 0.092 Uiso 1 1 calc R U .
H30C H 0.5835 0.7448 0.2720 0.092 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 O11 H11 109.5 . .
O11 C11 C16 122.1(4) . .
O11 C11 C12 117.2(4) . .
C16 C11 C12 120.7(4) . .
C13 C12 C11 119.9(4) . .
C13 C12 C121 121.7(4) . .
C11 C12 C121 118.2(4) . .
C14 C13 C12 118.1(4) . .
C14 C13 C17 120.2(4) . .
C12 C13 C17 121.7(4) . .
C14 O14 C18 117.3(3) . .
C15 C14 O14 123.6(4) . .
C15 C14 C13 121.3(4) . .
O14 C14 C13 115.0(4) . .
C16 C15 C14 121.8(4) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C15 C16 C11 118.2(4) . .
C15 C16 C27 120.4(4) . .
C11 C16 C27 121.4(4) . .
C13 C17 C56 111.7(4) . .
C13 C17 H17A 109.3 . .
C56 C17 H17A 109.3 . .
C13 C17 H17B 109.3 . .
C56 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
O14 C18 H18A 109.5 . .
O14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C26 C21 C22 120.6(5) . .
C26 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C22 O22 C29 117.8(4) . .
C23 C22 O22 117.2(4) . .
C23 C22 C21 120.9(5) . .
O22 C22 C21 121.8(4) . .
C22 C23 C24 118.9(4) . .
C22 C23 C27 121.9(5) . .
C24 C23 C27 119.0(4) . .
C25 C24 C23 119.1(5) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C25 O25 C28 118.2(5) . .
C26 C25 C24 122.5(5) . .
C26 C25 O25 116.7(4) . .
C24 C25 O25 120.8(4) . .
C25 C26 C21 117.9(4) . .
C25 C26 C37 121.7(5) . .
C21 C26 C37 120.2(4) . .
C16 C27 C23 112.2(3) . .
C16 C27 H27A 109.2 . .
C23 C27 H27A 109.2 . .
C16 C27 H27B 109.2 . .
C23 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
O25 C28 H28A 109.5 . .
O25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O22 C29 H29A 109.5 . .
O22 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O22 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 O31 C39 116.3(4) . .
O31 C31 C36 117.2(4) . .
O31 C31 C32 122.7(5) . .
C36 C31 C32 120.1(5) . .
C31 C32 C33 121.0(5) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 118.3(4) . .
C34 C33 C37 123.1(5) . .
C32 C33 C37 118.6(5) . .
C34 O34 C38 117.1(4) . .
C35 C34 C33 120.9(5) . .
C35 C34 O34 122.4(5) . .
C33 C34 O34 116.8(4) . .
C34 C35 C36 120.9(5) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C31 C36 C35 118.7(4) . .
C31 C36 C47 120.8(5) . .
C35 C36 C47 120.5(5) . .
C26 C37 C33 110.8(4) . .
C26 C37 H37A 109.5 . .
C33 C37 H37A 109.5 . .
C26 C37 H37B 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
O34 C38 H38A 109.5 . .
O34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O31 C39 H39A 109.5 . .
O31 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O31 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 O41 C49 117.3(4) . .
O41 C41 C46 114.9(4) . .
O41 C41 C42 124.0(5) . .
C46 C41 C42 121.1(5) . .
C43 C42 C41 120.9(5) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C42 C43 C44 118.1(4) . .
C42 C43 C47 121.0(5) . .
C44 C43 C47 120.9(5) . .
C44 O44 C48 117.2(4) . .
O44 C44 C45 124.4(5) . .
O44 C44 C43 115.4(4) . .
C45 C44 C43 120.2(5) . .
C46 C45 C44 122.0(5) . .
C46 C45 H45 119.0 . .
C44 C45 H45 119.0 . .
C45 C46 C41 117.6(4) . .
C45 C46 C57 120.8(4) . .
C41 C46 C57 121.5(5) . .
C43 C47 C36 112.7(4) . .
C43 C47 H47A 109.1 . .
C36 C47 H47A 109.1 . .
C43 C47 H47B 109.1 . .
C36 C47 H47B 109.1 . .
H47A C47 H47B 107.8 . .
O44 C48 H48A 109.5 . .
O44 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O44 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O41 C49 H49A 109.5 . .
O41 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O41 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 O51 C59 117.9(4) . .
O51 C51 C56 117.0(4) . .
O51 C51 C52 124.0(4) . .
C56 C51 C52 119.0(5) . .
C53 C52 C51 122.3(4) . .
C53 C52 H52 118.9 . .
C51 C52 H52 118.9 . .
C52 C53 C54 118.6(4) . .
C52 C53 C57 122.0(4) . .
C54 C53 C57 119.4(4) . .
C54 O54 C58 116.9(4) . .
O54 C54 C55 124.0(4) . .
O54 C54 C53 116.7(4) . .
C55 C54 C53 119.4(5) . .
C56 C55 C54 121.7(4) . .
C56 C55 H55 119.1 . .
C54 C55 H55 119.1 . .
C55 C56 C51 118.9(4) . .
C55 C56 C17 118.9(4) . .
C51 C56 C17 122.1(5) . .
C53 C57 C46 111.0(3) . .
C53 C57 H57A 109.4 . .
C46 C57 H57A 109.4 . .
C53 C57 H57B 109.4 . .
C46 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
O54 C58 H58A 109.5 . .
O54 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O54 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O51 C59 H59A 109.5 . .
O51 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O51 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C12 C121 C122 111.1(4) . .
C12 C121 H12A 109.4 . .
C122 C121 H12A 109.4 . .
C12 C121 H12B 109.4 . .
C122 C121 H12B 109.4 . .
H12A C121 H12B 108.0 . .
C123 C122 C121 124.5(5) . .
C123 C122 H122 117.7 . .
C121 C122 H122 117.7 . .
C122 C123 H12C 120.0 . .
C122 C123 H12D 120.0 . .
H12C C123 H12D 120.0 . .
O201 C201 C203 121.7(6) . .
O201 C201 C202 120.6(5) . .
C203 C201 C202 117.6(5) . .
C201 C202 H20A 109.5 . .
C201 C202 H20B 109.5 . .
H20A C202 H20B 109.5 . .
C201 C202 H20C 109.5 . .
H20A C202 H20C 109.5 . .
H20B C202 H20C 109.5 . .
C201 C203 H20D 109.5 . .
C201 C203 H20E 109.5 . .
H20D C203 H20E 109.5 . .
C201 C203 H20F 109.5 . .
H20D C203 H20F 109.5 . .
H20E C203 H20F 109.5 . .
O302 C301 C303 120.8(4) . 2_655
O302 C301 C303 120.8(4) . .
C303 C301 C303 118.5(8) 2_655 .
C301 C303 H30A 109.5 . .
C301 C303 H30B 109.5 . .
H30A C303 H30B 109.5 . .
C301 C303 H30C 109.5 . .
H30A C303 H30C 109.5 . .
H30B C303 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C11 1.382(5) .
O11 H11 0.8200 .
C11 C16 1.398(7) .
C11 C12 1.410(6) .
C12 C13 1.399(6) .
C12 C121 1.510(7) .
C13 C14 1.392(6) .
C13 C17 1.522(6) .
O14 C14 1.387(6) .
O14 C18 1.430(6) .
C14 C15 1.376(6) .
C15 C16 1.371(6) .
C15 H15 0.9300 .
C16 C27 1.513(6) .
C17 C56 1.526(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C21 C26 1.386(7) .
C21 C22 1.390(7) .
C21 H21 0.9300 .
O22 C22 1.381(6) .
O22 C29 1.461(6) .
C22 C23 1.376(6) .
C23 C24 1.402(7) .
C23 C27 1.531(6) .
C24 C25 1.380(6) .
C24 H24 0.9300 .
O25 C25 1.394(6) .
O25 C28 1.410(7) .
C25 C26 1.378(6) .
C26 C37 1.523(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
O31 C31 1.379(6) .
O31 C39 1.426(6) .
C31 C36 1.387(7) .
C31 C32 1.390(6) .
C32 C33 1.397(7) .
C32 H32 0.9300 .
C33 C34 1.387(7) .
C33 C37 1.533(6) .
O34 C34 1.389(6) .
O34 C38 1.429(7) .
C34 C35 1.379(6) .
C35 C36 1.398(7) .
C35 H35 0.9300 .
C36 C47 1.523(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
O41 C41 1.382(6) .
O41 C49 1.414(6) .
C41 C46 1.391(7) .
C41 C42 1.392(6) .
C42 C43 1.385(7) .
C42 H42 0.9300 .
C43 C44 1.401(7) .
C43 C47 1.517(6) .
O44 C44 1.379(6) .
O44 C48 1.424(6) .
C44 C45 1.384(6) .
C45 C46 1.382(6) .
C45 H45 0.9300 .
C46 C57 1.524(6) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
O51 C51 1.367(6) .
O51 C59 1.433(5) .
C51 C56 1.403(6) .
C51 C52 1.411(6) .
C52 C53 1.369(6) .
C52 H52 0.9300 .
C53 C54 1.416(6) .
C53 C57 1.522(6) .
O54 C54 1.361(6) .
O54 C58 1.432(6) .
C54 C55 1.400(6) .
C55 C56 1.385(7) .
C55 H55 0.9300 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C121 C122 1.523(7) .
C121 H12A 0.9700 .
C121 H12B 0.9700 .
C122 C123 1.313(7) .
C122 H122 0.9300 .
C123 H12C 0.9300 .
C123 H12D 0.9300 .
O201 C201 1.208(6) .
C201 C203 1.477(7) .
C201 C202 1.494(8) .
C202 H20A 0.9600 .
C202 H20B 0.9600 .
C202 H20C 0.9600 .
C203 H20D 0.9600 .
C203 H20E 0.9600 .
C203 H20F 0.9600 .
C301 O302 1.244(10) .
C301 C303 1.487(7) 2_655
C301 C303 1.487(7) .
C303 H30A 0.9600 .
C303 H30B 0.9600 .
C303 H30C 0.9600 .
