#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:43:34 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240606.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_7240606
loop_
_publ_author_name
'Prohens, Rafel'
'Barbas, Rafael'
'Bofill, Lidia'
'de Sande, Dafne'
'Font-Bardia, Merce'
_publ_section_title
;
 Crystal Engineering of Nutraceutical Phytosterols: New Cocrystal
 Solid-Solutions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00704H
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C29 H50 O), C3 H6 O2, H2 O'
_chemical_formula_sum            'C61 H108 O5'
_chemical_formula_weight         921.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.216(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.439(2)
_cell_length_b                   7.5391(16)
_cell_length_c                   39.635(8)
_cell_measurement_reflns_used    1723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.63
_cell_measurement_theta_min      2.27
_cell_volume                     2808.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4570
_diffrn_reflns_av_unetI/netI     0.5301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            53621
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.656
_diffrn_reflns_theta_min         2.064
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         12975
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.3086
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0101P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3544
_reflns_number_total             12975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00704h2.cif
_cod_data_source_block           023TB101_0ma_aa
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7240606
_shelx_shelxl_version_number     2018/1
_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+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.2071(4) 0.3286(6) 0.06391(8) 0.0455(14) Uani 1 1 d . . . . .
H1O H -0.147784 0.300322 0.051000 0.068 Uiso 1 1 calc R U . . .
C1 C -0.1469(7) 0.3089(10) 0.09845(13) 0.036(2) Uani 1 1 d . . . . .
H1 H -0.048219 0.268645 0.098247 0.044 Uiso 1 1 calc R U . . .
C2 C -0.2265(7) 0.1753(8) 0.11679(13) 0.034(2) Uani 1 1 d . . . . .
H2A H -0.216937 0.060322 0.106240 0.041 Uiso 1 1 calc R U . . .
H2B H -0.326620 0.206342 0.114566 0.041 Uiso 1 1 calc R U . . .
C3 C -0.1756(7) 0.1609(8) 0.15429(14) 0.0279(19) Uani 1 1 d . U . . .
C4 C -0.1630(6) 0.3333(8) 0.17348(13) 0.0179(16) Uani 1 1 d . . . . .
C5 C -0.0845(6) 0.4680(8) 0.15279(12) 0.0291(18) Uani 1 1 d . . . . .
H5A H -0.085889 0.582536 0.163901 0.035 Uiso 1 1 calc R U . . .
H5B H 0.014062 0.431578 0.152905 0.035 Uiso 1 1 calc R U . . .
C6 C -0.1466(6) 0.4893(8) 0.11610(13) 0.0354(19) Uani 1 1 d . . . . .
H6A H -0.089963 0.573011 0.104493 0.042 Uiso 1 1 calc R U . . .
H6B H -0.242970 0.534712 0.115460 0.042 Uiso 1 1 calc R U . . .
C7 C -0.1529(6) 0.0053(8) 0.16809(13) 0.0245(17) Uani 1 1 d . U . . .
H7 H -0.170255 -0.093964 0.154419 0.029 Uiso 1 1 calc R U . . .
C8 C -0.1005(6) -0.0245(7) 0.20461(12) 0.0260(17) Uani 1 1 d . . . . .
H8A H 0.000046 -0.053234 0.206184 0.031 Uiso 1 1 calc R U . . .
H8B H -0.150502 -0.124628 0.213287 0.031 Uiso 1 1 calc R U . . .
C9 C -0.1230(6) 0.1382(8) 0.22627(13) 0.0200(16) Uani 1 1 d . . . . .
H9 H -0.224436 0.147272 0.229538 0.024 Uiso 1 1 calc R U . . .
C10 C -0.0781(6) 0.3064(7) 0.20829(12) 0.0147(15) Uani 1 1 d . . . . .
H10 H 0.021070 0.287825 0.203644 0.018 Uiso 1 1 calc R U . . .
C11 C -0.0389(6) 0.1242(7) 0.26109(13) 0.0144(11) Uani 1 1 d . . . . .
H11 H 0.061585 0.118381 0.256738 0.017 Uiso 1 1 calc R U . . .
C12 C -0.0515(6) 0.2805(8) 0.28488(13) 0.0165(16) Uani 1 1 d . . . . .
C13 C 0.0042(6) 0.4411(7) 0.26674(12) 0.0241(17) Uani 1 1 d . . . . .
H13A H 0.104399 0.424369 0.263982 0.029 Uiso 1 1 calc R U . . .
H13B H -0.005151 0.546195 0.280468 0.029 Uiso 1 1 calc R U . . .
C14 C -0.0777(6) 0.4687(7) 0.23172(12) 0.0229(17) Uani 1 1 d . . . . .
H14A H -0.175383 0.499665 0.234906 0.028 Uiso 1 1 calc R U . . .
H14B H -0.036003 0.568141 0.220656 0.028 Uiso 1 1 calc R U . . .
C15 C -0.0659(6) -0.0391(7) 0.28257(13) 0.0345(18) Uani 1 1 d . . . . .
H15A H -0.020383 -0.143744 0.274281 0.041 Uiso 1 1 calc R U . . .
H15B H -0.166959 -0.061716 0.282949 0.041 Uiso 1 1 calc R U . . .
C16 C 0.0038(6) 0.0169(7) 0.31858(13) 0.0301(18) Uani 1 1 d . . . . .
H16A H -0.062478 -0.001798 0.335566 0.036 Uiso 1 1 calc R U . . .
H16B H 0.088627 -0.052810 0.324658 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0421(6) 0.2162(7) 0.31644(13) 0.0167(16) Uani 1 1 d . . . . .
H17 H 0.141435 0.223573 0.311225 0.020 Uiso 1 1 calc R U . . .
C18 C 0.0319(6) 0.3079(7) 0.35083(13) 0.0198(16) Uani 1 1 d . . . . .
H18 H -0.065105 0.292336 0.357319 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1346(6) 0.2190(7) 0.37765(12) 0.0229(18) Uani 1 1 d . . . . .
H19A H 0.230670 0.234759 0.371304 0.027 Uiso 1 1 calc R U . . .
H19B H 0.114975 0.092697 0.377400 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1289(6) 0.2874(8) 0.41407(13) 0.0318(18) Uani 1 1 d . . . . .
H20A H 0.186763 0.393661 0.416740 0.038 Uiso 1 1 calc R U . . .
H20B H 0.031629 0.321456 0.416911 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1771(8) 0.1626(9) 0.44174(14) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.110966 0.062497 0.438470 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1582(8) 0.2272(9) 0.47758(16) 0.063(2) Uani 1 1 d . U . . .
H22 H 0.184568 0.131729 0.493726 0.076 Uiso 1 1 calc R U . . .
C23 C 0.0023(7) 0.2839(9) 0.48121(14) 0.0775(16) Uani 1 1 d . U . . .
H23A H -0.017940 0.391903 0.468875 0.093 Uiso 1 1 calc R U . . .
H23B H -0.010400 0.302472 0.504701 0.093 Uiso 1 1 calc R U . . .
H23C H -0.061166 0.192373 0.472283 0.093 Uiso 1 1 calc R U . . .
C24 C 0.2448(7) 0.3862(10) 0.48697(16) 0.0775(16) Uani 1 1 d . U . . .
H24A H 0.342848 0.362006 0.484125 0.093 Uiso 1 1 calc R U . . .
H24B H 0.235199 0.416048 0.510201 0.093 Uiso 1 1 calc R U . . .
H24C H 0.212534 0.483622 0.472693 0.093 Uiso 1 1 calc R U . . .
C25 C 0.3196(7) 0.0818(9) 0.43826(14) 0.060(2) Uani 1 1 d . U . . .
H25A H 0.317836 0.031165 0.415722 0.073 Uiso 1 1 calc R U . . .
H25B H 0.389177 0.176832 0.439547 0.073 Uiso 1 1 calc R U . . .
C26 C 0.3720(7) -0.0581(8) 0.46305(14) 0.0775(16) Uani 1 1 d . U . . .
H26A H 0.305857 -0.155099 0.461986 0.093 Uiso 1 1 calc R U . . .
H26B H 0.380648 -0.009198 0.485506 0.093 Uiso 1 1 calc R U . . .
H26C H 0.463254 -0.099953 0.457585 0.093 Uiso 1 1 calc R U . . .
C27 C -0.3138(5) 0.4043(7) 0.17752(12) 0.0256(17) Uani 1 1 d . . . . .
H27A H -0.370589 0.396273 0.156224 0.038 Uiso 1 1 calc R U . . .
H27B H -0.307883 0.525939 0.184692 0.038 Uiso 1 1 calc R U . . .
H27C H -0.356700 0.334988 0.194177 0.038 Uiso 1 1 calc R U . . .
C28 C -0.2042(5) 0.3113(8) 0.29338(12) 0.0304(18) Uani 1 1 d . . . . .
H28A H -0.265439 0.322734 0.272787 0.046 Uiso 1 1 calc R U . . .
H28B H -0.208442 0.418023 0.306474 0.046 Uiso 1 1 calc R U . . .
H28C H -0.234726 0.212689 0.306212 0.046 Uiso 1 1 calc R U . . .
C29 C 0.0621(6) 0.5044(7) 0.34913(12) 0.0287(18) Uani 1 1 d . . . . .
H29A H 0.154042 0.522480 0.341180 0.043 Uiso 1 1 calc R U . . .
H29B H 0.060476 0.555445 0.371290 0.043 Uiso 1 1 calc R U . . .
H29C H -0.009183 0.560221 0.333856 0.043 Uiso 1 1 calc R U . . .
O1A O 0.1511(4) 0.9733(6) 0.02687(8) 0.0215(12) Uani 1 1 d . . . . .
H1AA H 0.226(5) 0.954(8) 0.0198(5) 0.032 Uiso 1 1 calc R U . . .
C1A C 0.1647(6) 0.9529(7) 0.06372(12) 0.0194(16) Uani 1 1 d . . . . .
H1A H 0.074638 0.987420 0.072346 0.023 Uiso 1 1 calc R U . . .
C2A C 0.2802(6) 1.0696(7) 0.07954(12) 0.0203(18) Uani 1 1 d . . . . .
H2AA H 0.258081 1.192262 0.073872 0.024 Uiso 1 1 calc R U . . .
H2AB H 0.369128 1.039904 0.070433 0.024 Uiso 1 1 calc R U . . .
C3A C 0.2973(7) 1.0487(8) 0.11794(14) 0.0212(17) Uani 1 1 d . . . . .
C4A C 0.3183(6) 0.8614(7) 0.13056(14) 0.0174(17) Uani 1 1 d . . . . .
C5A C 0.2028(6) 0.7413(7) 0.11186(12) 0.0261(18) Uani 1 1 d . . . . .
H5AA H 0.222493 0.618766 0.118114 0.031 Uiso 1 1 calc R U . . .
H5AB H 0.110930 0.771934 0.119372 0.031 Uiso 1 1 calc R U . . .
C6A C 0.1948(6) 0.7579(7) 0.07281(12) 0.0207(17) Uani 1 1 d . . . . .
H6AA H 0.283960 0.720949 0.064649 0.025 Uiso 1 1 calc R U . . .
H6AB H 0.119359 0.683128 0.062418 0.025 Uiso 1 1 calc R U . . .
C7A C 0.3054(6) 1.1881(8) 0.13780(13) 0.0214(17) Uani 1 1 d . . . . .
H7A H 0.300777 1.299242 0.127591 0.026 Uiso 1 1 calc R U . . .
C8A C 0.3214(6) 1.1814(6) 0.17562(12) 0.0178(16) Uani 1 1 d . . . . .
H8AA H 0.230045 1.205040 0.184085 0.021 Uiso 1 1 calc R U . . .
H8AB H 0.386972 1.273500 0.184140 0.021 Uiso 1 1 calc R U . . .
C9A C 0.3765(6) 1.0015(7) 0.18895(12) 0.0111(15) Uani 1 1 d . . . . .
H9A H 0.477963 0.992996 0.185690 0.013 Uiso 1 1 calc R U . . .
C10A C 0.2983(6) 0.8529(7) 0.16913(12) 0.0122(15) Uani 1 1 d . . . . .
H10A H 0.196797 0.873332 0.171055 0.015 Uiso 1 1 calc R U . . .
C11A C 0.3588(6) 0.9828(7) 0.22666(13) 0.0144(11) Uani 1 1 d . . . . .
H11A H 0.256086 0.985096 0.228622 0.017 Uiso 1 1 calc R U . . .
C12A C 0.4117(6) 0.8074(8) 0.24219(12) 0.0150(16) Uani 1 1 d . . . . .
C13A C 0.3225(6) 0.6612(7) 0.22387(12) 0.0180(16) Uani 1 1 d . . . . .
H13C H 0.223989 0.674285 0.228572 0.022 Uiso 1 1 calc R U . . .
H13D H 0.355661 0.546420 0.232382 0.022 Uiso 1 1 calc R U . . .
C14A C 0.3322(6) 0.6686(7) 0.18510(11) 0.0198(17) Uani 1 1 d . . . . .
H14C H 0.427458 0.634317 0.180384 0.024 Uiso 1 1 calc R U . . .
H14D H 0.266548 0.582383 0.174298 0.024 Uiso 1 1 calc R U . . .
C15A C 0.4226(6) 1.1273(7) 0.25079(12) 0.0176(16) Uani 1 1 d . . . . .
H15C H 0.361786 1.231145 0.250183 0.021 Uiso 1 1 calc R U . . .
H15D H 0.516327 1.162183 0.244986 0.021 Uiso 1 1 calc R U . . .
C16A C 0.4312(6) 1.0361(6) 0.28637(12) 0.0191(17) Uani 1 1 d . . . . .
H16C H 0.526715 1.045746 0.297544 0.023 Uiso 1 1 calc R U . . .
H16D H 0.365566 1.091882 0.300559 0.023 Uiso 1 1 calc R U . . .
C17A C 0.3915(6) 0.8405(7) 0.28025(12) 0.0139(16) Uani 1 1 d . . . . .
H17A H 0.288963 0.832131 0.282274 0.017 Uiso 1 1 calc R U . . .
C18A C 0.4635(6) 0.7198(6) 0.30809(12) 0.0130(16) Uani 1 1 d . . . . .
H18A H 0.566412 0.738515 0.308630 0.016 Uiso 1 1 calc R U . . .
C19A C 0.4172(6) 0.7755(7) 0.34278(11) 0.0209(16) Uani 1 1 d . . . . .
H19C H 0.449649 0.896005 0.347290 0.025 Uiso 1 1 calc R U . . .
H19D H 0.314043 0.777414 0.341156 0.025 Uiso 1 1 calc R U . . .
C20A C 0.4688(6) 0.6621(7) 0.37298(12) 0.0216(16) Uani 1 1 d . . . . .
H20C H 0.431096 0.543240 0.369346 0.026 Uiso 1 1 calc R U . . .
H20D H 0.429866 0.709568 0.392919 0.026 Uiso 1 1 calc R U . . .
C21A C 0.6306(6) 0.6495(8) 0.38017(14) 0.0235(17) Uani 1 1 d . . . . .
H21A H 0.669830 0.624662 0.358595 0.028 Uiso 1 1 calc R U . . .
C22A C 0.6810(6) 0.4974(8) 0.40530(14) 0.0309(17) Uani 1 1 d . . . . .
H22A H 0.785066 0.502960 0.408772 0.037 Uiso 1 1 calc R U . . .
C23A C 0.6229(6) 0.5208(8) 0.44039(13) 0.048(2) Uani 1 1 d . . . . .
H23D H 0.520797 0.521828 0.437658 0.073 Uiso 1 1 calc R U . . .
H23E H 0.656819 0.630803 0.450302 0.073 Uiso 1 1 calc R U . . .
H23F H 0.655092 0.424319 0.454918 0.073 Uiso 1 1 calc R U . . .
C24A C 0.6405(6) 0.3119(7) 0.39044(13) 0.0396(19) Uani 1 1 d . . . . .
H24D H 0.669907 0.302987 0.367945 0.059 Uiso 1 1 calc R U . . .
H24E H 0.539301 0.296201 0.389680 0.059 Uiso 1 1 calc R U . . .
H24F H 0.687117 0.221761 0.404498 0.059 Uiso 1 1 calc R U . . .
C25A C 0.6874(6) 0.8330(8) 0.39248(15) 0.045(2) Uani 1 1 d . U . . .
H25C H 0.667053 0.918013 0.374312 0.054 Uiso 1 1 calc R U . . .
H25D H 0.635648 0.870213 0.411316 0.054 Uiso 1 1 calc R U . . .
C26A C 0.8459(6) 0.8397(9) 0.40365(14) 0.058(2) Uani 1 1 d . U . . .
H26D H 0.898556 0.799298 0.385508 0.087 Uiso 1 1 calc R U . . .
H26E H 0.866309 0.764650 0.423052 0.087 Uiso 1 1 calc R U . . .
H26F H 0.872953 0.959436 0.409442 0.087 Uiso 1 1 calc R U . . .
C27A C 0.4669(5) 0.7920(7) 0.12344(11) 0.0261(17) Uani 1 1 d . . . . .
H27D H 0.472149 0.666693 0.127706 0.039 Uiso 1 1 calc R U . . .
H27E H 0.538620 0.851649 0.137988 0.039 Uiso 1 1 calc R U . . .
H27F H 0.482284 0.814535 0.100216 0.039 Uiso 1 1 calc R U . . .
C28A C 0.5716(5) 0.7783(7) 0.23891(11) 0.0170(16) Uani 1 1 d . . . . .
H28D H 0.589010 0.781418 0.215422 0.025 Uiso 1 1 calc R U . . .
H28E H 0.599931 0.665122 0.248345 0.025 Uiso 1 1 calc R U . . .
H28F H 0.625423 0.870346 0.250905 0.025 Uiso 1 1 calc R U . . .
C29A C 0.4344(5) 0.5196(7) 0.30145(12) 0.0235(17) Uani 1 1 d . . . . .
H29D H 0.333714 0.498514 0.299445 0.035 Uiso 1 1 calc R U . . .
H29E H 0.478663 0.451395 0.319971 0.035 Uiso 1 1 calc R U . . .
H29F H 0.472951 0.485044 0.280839 0.035 Uiso 1 1 calc R U . . .
O1W O 0.5853(4) 0.3952(6) -0.00720(9) 0.0378(14) Uani 1 1 d . . . . .
O2W O 0.5237(4) 0.3975(5) 0.04567(9) 0.0384(13) Uani 1 1 d . . . . .
H20 H 0.609478 0.384002 0.050274 0.046 Uiso 1 1 calc R U . . .
C1W C 0.4951(7) 0.4045(8) 0.01222(15) 0.0297(19) Uani 1 1 d . . . . .
C2W C 0.3391(6) 0.4275(9) 0.00231(14) 0.0357(19) Uani 1 1 d . . . . .
H2WA H 0.313901 0.550740 0.005475 0.043 Uiso 1 1 calc R U . . .
H2WB H 0.286283 0.356501 0.017287 0.043 Uiso 1 1 calc R U . . .
C3W C 0.2947(6) 0.3754(8) -0.03371(12) 0.043(2) Uani 1 1 d . . . . .
H3WA H 0.194898 0.398208 -0.038716 0.065 Uiso 1 1 calc R U . . .
H3WB H 0.313002 0.251418 -0.036683 0.065 Uiso 1 1 calc R U . . .
H3WC H 0.347706 0.443367 -0.048722 0.065 Uiso 1 1 calc R U . . .
O3W O 0.0050(5) 0.2977(6) 0.02474(10) 0.0360(12) Uani 1 1 d D . . . .
H3WD H 0.038(6) 0.202(4) 0.0195(14) 0.043 Uiso 1 1 d D U . . .
H3WE H -0.034(5) 0.342(6) 0.0068(8) 0.043 Uiso 1 1 d D 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
_geom_angle_publ_flag
C1 O1 H1O 109.5 . . ?
O1 C1 C2 111.2(5) . . ?
O1 C1 C6 109.1(5) . . ?
C2 C1 C6 111.0(5) . . ?
O1 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C6 C1 H1 108.5 . . ?
C1 C2 C3 113.4(5) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C7 C3 C4 124.2(6) . . ?
C7 C3 C2 119.9(6) . . ?
C4 C3 C2 115.8(5) . . ?
C3 C4 C5 108.7(5) . . ?
C3 C4 C27 108.7(5) . . ?
C5 C4 C27 108.7(5) . . ?
C3 C4 C10 110.4(5) . . ?
C5 C4 C10 109.1(5) . . ?
C27 C4 C10 111.2(4) . . ?
C6 C5 C4 114.6(5) . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C1 109.1(5) . . ?
C5 C6 H6A 109.9 . . ?
C1 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C3 C7 C8 124.4(6) . . ?
C3 C7 H7 117.8 . . ?
C8 C7 H7 117.8 . . ?
C7 C8 C9 111.8(5) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C11 111.4(5) . . ?
C8 C9 C10 110.2(4) . . ?
C11 C9 C10 109.5(5) . . ?
C8 C9 H9 108.6 . . ?
C11 C9 H9 108.6 . . ?
C10 C9 H9 108.6 . . ?
C9 C10 C14 111.3(4) . . ?
C9 C10 C4 112.4(5) . . ?
C14 C10 C4 114.1(5) . . ?
C9 C10 H10 106.1 . . ?
C14 C10 H10 106.1 . . ?
C4 C10 H10 106.1 . . ?
C12 C11 C15 104.6(4) . . ?
C12 C11 C9 116.2(5) . . ?
C15 C11 C9 117.2(5) . . ?
C12 C11 H11 106.0 . . ?
C15 C11 H11 106.0 . . ?
C9 C11 H11 106.0 . . ?
C11 C12 C13 105.8(4) . . ?
C11 C12 C28 112.5(5) . . ?
C13 C12 C28 110.8(5) . . ?
C11 C12 C17 100.8(4) . . ?
C13 C12 C17 115.8(5) . . ?
C28 C12 C17 110.6(4) . . ?
C12 C13 C14 111.4(5) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C10 C14 C13 114.2(5) . . ?
C10 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C10 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C11 C15 C16 102.2(4) . . ?
C11 C15 H15A 111.3 . . ?
C16 C15 H15A 111.3 . . ?
C11 C15 H15B 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C17 C16 C15 106.9(5) . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C18 C17 C12 120.0(5) . . ?
C18 C17 C16 110.7(4) . . ?
C12 C17 C16 103.3(5) . . ?
C18 C17 H17 107.4 . . ?
C12 C17 H17 107.4 . . ?
C16 C17 H17 107.4 . . ?
C29 C18 C19 110.5(5) . . ?
C29 C18 C17 112.0(4) . . ?
C19 C18 C17 109.4(4) . . ?
C29 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C17 C18 H18 108.3 . . ?
C18 C19 C20 115.6(5) . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 116.5(5) . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 C25 114.1(5) . . ?
C20 C21 C22 115.5(6) . . ?
C25 C21 C22 113.4(6) . . ?
C20 C21 H21 104.0 . . ?
C25 C21 H21 104.0 . . ?
C22 C21 H21 104.0 . . ?
C24 C22 C21 112.6(7) . . ?
C24 C22 C23 105.1(6) . . ?
C21 C22 C23 111.5(6) . . ?
C24 C22 H22 109.2 . . ?
C21 C22 H22 109.2 . . ?
C23 C22 H22 109.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 118.3(6) . . ?
C26 C25 H25A 107.7 . . ?
C21 C25 H25A 107.7 . . ?
C26 C25 H25B 107.7 . . ?
C21 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C29 H29A 109.5 . . ?
C18 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C18 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1A O1A H1AA 109.5 . . ?
O1A C1A C2A 110.6(4) . . ?
O1A C1A C6A 109.4(4) . . ?
C2A C1A C6A 110.7(5) . . ?
O1A C1A H1A 108.7 . . ?
C2A C1A H1A 108.7 . . ?
C6A C1A H1A 108.7 . . ?
C1A C2A C3A 111.4(5) . . ?
C1A C2A H2AA 109.3 . . ?
C3A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 108.0 . . ?
C7A C3A C4A 123.6(5) . . ?
C7A C3A C2A 120.8(5) . . ?
C4A C3A C2A 115.3(5) . . ?
C3A C4A C27A 110.5(5) . . ?
C3A C4A C5A 108.8(5) . . ?
C27A C4A C5A 109.0(5) . . ?
C3A C4A C10A 109.9(5) . . ?
C27A C4A C10A 111.0(5) . . ?
C5A C4A C10A 107.6(4) . . ?
C6A C5A C4A 113.5(4) . . ?
C6A C5A H5AA 108.9 . . ?
C4A C5A H5AA 108.9 . . ?
C6A C5A H5AB 108.9 . . ?
C4A C5A H5AB 108.9 . . ?
H5AA C5A H5AB 107.7 . . ?
C1A C6A C5A 107.7(4) . . ?
C1A C6A H6AA 110.2 . . ?
C5A C6A H6AA 110.2 . . ?
C1A C6A H6AB 110.2 . . ?
C5A C6A H6AB 110.2 . . ?
H6AA C6A H6AB 108.5 . . ?
C3A C7A C8A 124.8(5) . . ?
C3A C7A H7A 117.6 . . ?
C8A C7A H7A 117.6 . . ?
C7A C8A C9A 112.1(4) . . ?
C7A C8A H8AA 109.2 . . ?
C9A C8A H8AA 109.2 . . ?
C7A C8A H8AB 109.2 . . ?
C9A C8A H8AB 109.2 . . ?
H8AA C8A H8AB 107.9 . . ?
C10A C9A C11A 110.3(4) . . ?
C10A C9A C8A 110.0(4) . . ?
C11A C9A C8A 110.9(4) . . ?
C10A C9A H9A 108.6 . . ?
C11A C9A H9A 108.6 . . ?
C8A C9A H9A 108.6 . . ?
C9A C10A C14A 112.2(4) . . ?
C9A C10A C4A 112.3(4) . . ?
C14A C10A C4A 113.5(4) . . ?
C9A C10A H10A 106.0 . . ?
C14A C10A H10A 106.0 . . ?
C4A C10A H10A 106.0 . . ?
C12A C11A C9A 114.5(4) . . ?
C12A C11A C15A 105.6(4) . . ?
C9A C11A C15A 118.2(5) . . ?
C12A C11A H11A 105.9 . . ?
C9A C11A H11A 105.9 . . ?
C15A C11A H11A 105.9 . . ?
C11A C12A C13A 106.7(4) . . ?
C11A C12A C28A 112.1(4) . . ?
C13A C12A C28A 111.0(5) . . ?
C11A C12A C17A 100.8(5) . . ?
C13A C12A C17A 117.7(4) . . ?
C28A C12A C17A 108.2(4) . . ?
C12A C13A C14A 111.4(4) . . ?
C12A C13A H13C 109.3 . . ?
C14A C13A H13C 109.3 . . ?
C12A C13A H13D 109.3 . . ?
C14A C13A H13D 109.3 . . ?
H13C C13A H13D 108.0 . . ?
C10A C14A C13A 114.2(4) . . ?
C10A C14A H14C 108.7 . . ?
C13A C14A H14C 108.7 . . ?
C10A C14A H14D 108.7 . . ?
C13A C14A H14D 108.7 . . ?
H14C C14A H14D 107.6 . . ?
C11A C15A C16A 103.6(4) . . ?
C11A C15A H15C 111.0 . . ?
C16A C15A H15C 111.0 . . ?
C11A C15A H15D 111.0 . . ?
C16A C15A H15D 111.0 . . ?
H15C C15A H15D 109.0 . . ?
C17A C16A C15A 106.7(4) . . ?
C17A C16A H16C 110.4 . . ?
C15A C16A H16C 110.4 . . ?
C17A C16A H16D 110.4 . . ?
C15A C16A H16D 110.4 . . ?
H16C C16A H16D 108.6 . . ?
C16A C17A C18A 111.6(4) . . ?
C16A C17A C12A 104.9(5) . . ?
C18A C17A C12A 120.9(5) . . ?
C16A C17A H17A 106.1 . . ?
C18A C17A H17A 106.1 . . ?
C12A C17A H17A 106.1 . . ?
C19A C18A C17A 109.7(4) . . ?
C19A C18A C29A 110.9(4) . . ?
C17A C18A C29A 113.2(4) . . ?
C19A C18A H18A 107.6 . . ?
C17A C18A H18A 107.6 . . ?
C29A C18A H18A 107.6 . . ?
C20A C19A C18A 117.1(4) . . ?
C20A C19A H19C 108.0 . . ?
C18A C19A H19C 108.0 . . ?
C20A C19A H19D 108.0 . . ?
C18A C19A H19D 108.0 . . ?
H19C C19A H19D 107.3 . . ?
C19A C20A C21A 115.2(5) . . ?
C19A C20A H20C 108.5 . . ?
C21A C20A H20C 108.5 . . ?
C19A C20A H20D 108.5 . . ?
C21A C20A H20D 108.5 . . ?
H20C C20A H20D 107.5 . . ?
C20A C21A C25A 108.3(5) . . ?
C20A C21A C22A 113.9(5) . . ?
C25A C21A C22A 112.2(5) . . ?
C20A C21A H21A 107.4 . . ?
C25A C21A H21A 107.4 . . ?
C22A C21A H21A 107.4 . . ?
C23A C22A C24A 110.3(5) . . ?
C23A C22A C21A 112.1(5) . . ?
C24A C22A C21A 111.6(5) . . ?
C23A C22A H22A 107.5 . . ?
C24A C22A H22A 107.5 . . ?
C21A C22A H22A 107.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26A C25A C21A 115.1(5) . . ?
C26A C25A H25C 108.5 . . ?
C21A C25A H25C 108.5 . . ?
C26A C25A H25D 108.5 . . ?
C21A C25A H25D 108.5 . . ?
H25C C25A H25D 107.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C4A C27A H27D 109.5 . . ?
C4A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C4A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C12A C28A H28D 109.5 . . ?
C12A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C12A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C18A C29A H29D 109.5 . . ?
C18A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C18A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C1W O2W H20 109.5 . . ?
O1W C1W O2W 123.1(6) . . ?
O1W C1W C2W 125.2(6) . . ?
O2W C1W C2W 111.8(5) . . ?
C1W C2W C3W 113.6(5) . . ?
C1W C2W H2WA 108.8 . . ?
C3W C2W H2WA 108.8 . . ?
C1W C2W H2WB 108.8 . . ?
C3W C2W H2WB 108.8 . . ?
H2WA C2W H2WB 107.7 . . ?
C2W C3W H3WA 109.5 . . ?
C2W C3W H3WB 109.5 . . ?
H3WA C3W H3WB 109.5 . . ?
C2W C3W H3WC 109.5 . . ?
H3WA C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?
H3WD O3W H3WE 107(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 1.441(6) . ?
O1 H1O 0.8200 . ?
C1 C2 1.486(7) . ?
C1 C6 1.529(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.524(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C7 1.304(7) . ?
C3 C4 1.505(7) . ?
C4 C5 1.537(6) . ?
C4 C27 1.542(6) . ?
C4 C10 1.545(6) . ?
C5 C6 1.526(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.503(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.523(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.532(6) . ?
C9 C10 1.534(6) . ?
C9 H9 0.9800 . ?
C10 C14 1.536(6) . ?
C10 H10 0.9800 . ?
C11 C12 1.520(7) . ?
C11 C15 1.531(6) . ?
C11 H11 0.9800 . ?
C12 C13 1.526(7) . ?
C12 C28 1.528(7) . ?
C12 C17 1.542(7) . ?
C13 C14 1.540(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.574(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.549(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.539(6) . ?
C17 H17 0.9800 . ?
C18 C29 1.511(6) . ?
C18 C19 1.527(6) . ?
C18 H18 0.9800 . ?
C19 C20 1.539(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.484(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C25 1.495(7) . ?
C21 C22 1.528(7) . ?
C21 H21 0.9800 . ?
C22 C24 1.479(8) . ?
C22 C23 1.551(8) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.495(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O1A C1A 1.463(5) . ?
O1A H1AA 0.80(5) . ?
C1A C2A 1.493(7) . ?
C1A C6A 1.534(7) . ?
C1A H1A 0.9800 . ?
C2A C3A 1.524(6) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C7A 1.311(7) . ?
C3A C4A 1.505(7) . ?
C4A C27A 1.547(7) . ?
C4A C5A 1.552(7) . ?
C4A C10A 1.559(6) . ?
C5A C6A 1.548(6) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.494(6) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.529(6) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A C10A 1.520(6) . ?
C9A C11A 1.526(6) . ?
C9A H9A 0.9800 . ?
C10A C14A 1.548(6) . ?
C10A H10A 0.9800 . ?
C11A C12A 1.524(7) . ?
C11A C15A 1.536(6) . ?
C11A H11A 0.9800 . ?
C12A C13A 1.530(7) . ?
C12A C28A 1.542(6) . ?
C12A C17A 1.558(6) . ?
C13A C14A 1.549(6) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C15A C16A 1.565(6) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16A C17A 1.535(6) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C17A C18A 1.540(6) . ?
C17A H17A 0.9800 . ?
C18A C19A 1.538(6) . ?
C18A C29A 1.553(6) . ?
C18A H18A 0.9800 . ?
C19A C20A 1.515(6) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A C21A 1.531(7) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C21A C25A 1.547(7) . ?
C21A C22A 1.564(7) . ?
C21A H21A 0.9800 . ?
C22A C23A 1.551(6) . ?
C22A C24A 1.552(7) . ?
C22A H22A 0.9800 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A C26A 1.522(7) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
O1W C1W 1.200(6) . ?
O2W C1W 1.330(6) . ?
O2W H20 0.8200 . ?
C1W C2W 1.500(7) . ?
C2W C3W 1.503(6) . ?
C2W H2WA 0.9700 . ?
C2W H2WB 0.9700 . ?
C3W H3WA 0.9600 . ?
C3W H3WB 0.9600 . ?
C3W H3WC 0.9600 . ?
O3W H3WD 0.823(14) . ?
O3W H3WE 0.842(11) . ?
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 C3 -174.9(5) . . . . ?
C6 C1 C2 C3 -53.2(7) . . . . ?
C1 C2 C3 C7 -133.3(6) . . . . ?
C1 C2 C3 C4 50.0(8) . . . . ?
C7 C3 C4 C5 136.6(6) . . . . ?
C2 C3 C4 C5 -46.9(7) . . . . ?
C7 C3 C4 C27 -105.3(7) . . . . ?
C2 C3 C4 C27 71.2(6) . . . . ?
C7 C3 C4 C10 17.0(9) . . . . ?
C2 C3 C4 C10 -166.5(5) . . . . ?
C3 C4 C5 C6 52.0(7) . . . . ?
C27 C4 C5 C6 -66.2(6) . . . . ?
C10 C4 C5 C6 172.5(5) . . . . ?
C4 C5 C6 C1 -57.6(7) . . . . ?
O1 C1 C6 C5 179.3(4) . . . . ?
C2 C1 C6 C5 56.5(7) . . . . ?
C4 C3 C7 C8 -4.7(10) . . . . ?
C2 C3 C7 C8 179.0(5) . . . . ?
C3 C7 C8 C9 18.9(8) . . . . ?
C7 C8 C9 C11 -166.4(5) . . . . ?
C7 C8 C9 C10 -44.7(6) . . . . ?
C8 C9 C10 C14 -171.3(5) . . . . ?
C11 C9 C10 C14 -48.4(6) . . . . ?
C8 C9 C10 C4 59.4(6) . . . . ?
C11 C9 C10 C4 -177.8(5) . . . . ?
C3 C4 C10 C9 -43.9(6) . . . . ?
C5 C4 C10 C9 -163.3(5) . . . . ?
C27 C4 C10 C9 76.9(6) . . . . ?
C3 C4 C10 C14 -171.8(5) . . . . ?
C5 C4 C10 C14 68.8(6) . . . . ?
C27 C4 C10 C14 -51.0(6) . . . . ?
C8 C9 C11 C12 179.2(5) . . . . ?
C10 C9 C11 C12 57.1(6) . . . . ?
C8 C9 C11 C15 -56.1(6) . . . . ?
C10 C9 C11 C15 -178.2(5) . . . . ?
C15 C11 C12 C13 168.8(5) . . . . ?
C9 C11 C12 C13 -60.3(6) . . . . ?
C15 C11 C12 C28 -70.0(6) . . . . ?
C9 C11 C12 C28 60.9(6) . . . . ?
C15 C11 C12 C17 47.8(5) . . . . ?
C9 C11 C12 C17 178.7(5) . . . . ?
C11 C12 C13 C14 56.6(6) . . . . ?
C28 C12 C13 C14 -65.7(6) . . . . ?
C17 C12 C13 C14 167.4(5) . . . . ?
C9 C10 C14 C13 50.4(6) . . . . ?
C4 C10 C14 C13 178.8(5) . . . . ?
C12 C13 C14 C10 -55.6(6) . . . . ?
C12 C11 C15 C16 -35.1(6) . . . . ?
C9 C11 C15 C16 -165.4(5) . . . . ?
C11 C15 C16 C17 9.3(6) . . . . ?
C11 C12 C17 C18 -164.1(5) . . . . ?
C13 C12 C17 C18 82.3(6) . . . . ?
C28 C12 C17 C18 -44.8(7) . . . . ?
C11 C12 C17 C16 -40.3(5) . . . . ?
C13 C12 C17 C16 -154.0(5) . . . . ?
C28 C12 C17 C16 78.9(6) . . . . ?
C15 C16 C17 C18 148.8(5) . . . . ?
C15 C16 C17 C12 19.2(6) . . . . ?
C12 C17 C18 C29 -57.3(7) . . . . ?
C16 C17 C18 C29 -177.4(5) . . . . ?
C12 C17 C18 C19 179.9(5) . . . . ?
C16 C17 C18 C19 59.8(6) . . . . ?
C29 C18 C19 C20 60.5(6) . . . . ?
C17 C18 C19 C20 -175.7(4) . . . . ?
C18 C19 C20 C21 155.1(5) . . . . ?
C19 C20 C21 C25 51.1(8) . . . . ?
C19 C20 C21 C22 -174.8(6) . . . . ?
C20 C21 C22 C24 -63.8(9) . . . . ?
C25 C21 C22 C24 70.6(8) . . . . ?
C20 C21 C22 C23 54.0(9) . . . . ?
C25 C21 C22 C23 -171.6(6) . . . . ?
C20 C21 C25 C26 -174.5(6) . . . . ?
C22 C21 C25 C26 50.4(9) . . . . ?
O1A C1A C2A C3A -179.3(4) . . . . ?
C6A C1A C2A C3A -57.8(6) . . . . ?
C1A C2A C3A C7A -132.3(6) . . . . ?
C1A C2A C3A C4A 53.5(7) . . . . ?
C7A C3A C4A C27A -103.5(7) . . . . ?
C2A C3A C4A C27A 70.6(6) . . . . ?
C7A C3A C4A C5A 136.9(6) . . . . ?
C2A C3A C4A C5A -49.1(7) . . . . ?
C7A C3A C4A C10A 19.3(8) . . . . ?
C2A C3A C4A C10A -166.6(5) . . . . ?
C3A C4A C5A C6A 52.4(6) . . . . ?
C27A C4A C5A C6A -68.2(6) . . . . ?
C10A C4A C5A C6A 171.4(5) . . . . ?
O1A C1A C6A C5A -177.9(4) . . . . ?
C2A C1A C6A C5A 59.9(6) . . . . ?
C4A C5A C6A C1A -58.2(6) . . . . ?
C4A C3A C7A C8A -6.6(10) . . . . ?
C2A C3A C7A C8A 179.7(5) . . . . ?
C3A C7A C8A C9A 19.1(9) . . . . ?
C7A C8A C9A C10A -44.4(6) . . . . ?
C7A C8A C9A C11A -166.6(5) . . . . ?
C11A C9A C10A C14A -48.3(6) . . . . ?
C8A C9A C10A C14A -170.9(4) . . . . ?
C11A C9A C10A C4A -177.6(5) . . . . ?
C8A C9A C10A C4A 59.8(6) . . . . ?
C3A C4A C10A C9A -45.9(6) . . . . ?
C27A C4A C10A C9A 76.7(6) . . . . ?
C5A C4A C10A C9A -164.2(4) . . . . ?
C3A C4A C10A C14A -174.5(5) . . . . ?
C27A C4A C10A C14A -51.9(6) . . . . ?
C5A C4A C10A C14A 67.2(6) . . . . ?
C10A C9A C11A C12A 58.3(6) . . . . ?
C8A C9A C11A C12A -179.7(5) . . . . ?
C10A C9A C11A C15A -176.3(5) . . . . ?
C8A C9A C11A C15A -54.3(6) . . . . ?
C9A C11A C12A C13A -61.7(6) . . . . ?
C15A C11A C12A C13A 166.5(4) . . . . ?
C9A C11A C12A C28A 60.1(6) . . . . ?
C15A C11A C12A C28A -71.8(5) . . . . ?
C9A C11A C12A C17A 174.9(4) . . . . ?
C15A C11A C12A C17A 43.1(5) . . . . ?
C11A C12A C13A C14A 56.6(6) . . . . ?
C28A C12A C13A C14A -65.8(6) . . . . ?
C17A C12A C13A C14A 168.9(5) . . . . ?
C9A C10A C14A C13A 47.5(7) . . . . ?
C4A C10A C14A C13A 176.2(5) . . . . ?
C12A C13A C14A C10A -52.4(6) . . . . ?
C12A C11A C15A C16A -31.7(5) . . . . ?
C9A C11A C15A C16A -161.3(4) . . . . ?
C11A C15A C16A C17A 7.3(6) . . . . ?
C15A C16A C17A C18A 151.6(4) . . . . ?
C15A C16A C17A C12A 18.9(6) . . . . ?
C11A C12A C17A C16A -37.7(5) . . . . ?
C13A C12A C17A C16A -153.2(5) . . . . ?
C28A C12A C17A C16A 80.1(6) . . . . ?
C11A C12A C17A C18A -164.8(5) . . . . ?
C13A C12A C17A C18A 79.7(7) . . . . ?
C28A C12A C17A C18A -47.0(7) . . . . ?
C16A C17A C18A C19A 59.7(6) . . . . ?
C12A C17A C18A C19A -176.3(5) . . . . ?
C16A C17A C18A C29A -175.9(5) . . . . ?
C12A C17A C18A C29A -51.9(7) . . . . ?
C17A C18A C19A C20A 175.4(5) . . . . ?
C29A C18A C19A C20A 49.7(7) . . . . ?
C18A C19A C20A C21A 59.9(7) . . . . ?
C19A C20A C21A C25A 68.7(6) . . . . ?
C19A C20A C21A C22A -165.7(5) . . . . ?
C20A C21A C22A C23A -60.3(6) . . . . ?
C25A C21A C22A C23A 63.2(7) . . . . ?
C20A C21A C22A C24A 64.1(6) . . . . ?
C25A C21A C22A C24A -172.4(5) . . . . ?
C20A C21A C25A C26A 175.0(5) . . . . ?
C22A C21A C25A C26A 48.5(7) . . . . ?
O1W C1W C2W C3W 20.3(10) . . . . ?
O2W C1W C2W C3W -160.4(5) . . . . ?
