#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:43:34 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240605.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_7240605
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_formula_moiety         '4(C29 H50 O), C7 H6 O5'
_chemical_formula_sum            'C123 H206 O9'
_chemical_formula_weight         1828.87
_chemical_name_systematic        'Sitosterol Gallic acid cocrystal'
_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   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-05-01 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.002(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7439(5)
_cell_length_b                   13.6989(6)
_cell_length_c                   38.1228(19)
_cell_measurement_reflns_used    894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.20
_cell_volume                     5603.2(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_min         2.140
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 6732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         24652
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2775
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                18796
_reflns_number_total             24652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00704h2.cif
_cod_data_source_block           023XB173A_0m_aa
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7240605
_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 0.8869(3) 0.3030(2) 0.53273(9) 0.0274(7) Uani 1 1 d . . . . .
O2 O 1.0079(3) 0.4188(2) 0.51119(9) 0.0313(7) Uani 1 1 d . . . . .
H2 H 1.062904 0.375848 0.514616 0.047 Uiso 1 1 calc R U . . .
O3 O 0.7251(3) 0.6652(2) 0.45434(8) 0.0243(6) Uani 1 1 d . . . . .
H3A H 0.800860 0.674433 0.450959 0.037 Uiso 1 1 calc R U . . .
O4 O 0.5010(3) 0.6277(2) 0.47674(8) 0.0241(6) Uani 1 1 d . . . . .
H4O H 0.434270 0.609478 0.485243 0.029 Uiso 1 1 calc R U . . .
O5 O 0.4589(3) 0.4744(2) 0.52063(9) 0.0266(7) Uani 1 1 d . . . . .
H5O H 0.462205 0.448723 0.540670 0.032 Uiso 1 1 calc R U . . .
C1 C 0.8994(4) 0.3830(3) 0.51825(11) 0.0230(8) Uani 1 1 d . . . . .
C2 C 0.7947(4) 0.4466(3) 0.50754(11) 0.0208(8) Uani 1 1 d . . . . .
C3 C 0.8133(4) 0.5258(3) 0.48564(11) 0.0218(8) Uani 1 1 d . . . . .
H3 H 0.893816 0.539508 0.477696 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7130(4) 0.5844(3) 0.47559(12) 0.0223(8) Uani 1 1 d . . . . .
C5 C 0.5943(4) 0.5660(3) 0.48727(11) 0.0208(8) Uani 1 1 d . . . . .
C6 C 0.5776(4) 0.4869(3) 0.50970(12) 0.0224(8) Uani 1 1 d . . . . .
C7 C 0.6765(4) 0.4260(3) 0.51958(11) 0.0217(8) Uani 1 1 d . . . . .
H7 H 0.664324 0.371172 0.534271 0.026 Uiso 1 1 calc R U . . .
O1A O 0.4776(3) 0.3064(2) 0.55694(9) 0.0292(7) Uani 1 1 d . . . . .
H1AO H 0.478722 0.252128 0.546707 0.035 Uiso 1 1 calc R U . . .
C1A C 0.4731(4) 0.2914(3) 0.59398(12) 0.0276(9) Uani 1 1 d . . . . .
H1A H 0.405212 0.243959 0.598620 0.033 Uiso 1 1 calc R U . . .
C2A C 0.5964(4) 0.2517(4) 0.60910(14) 0.0305(10) Uani 1 1 d . . . . .
H2AA H 0.664722 0.296386 0.603242 0.037 Uiso 1 1 calc R U . . .
H2AB H 0.612702 0.187200 0.598598 0.037 Uiso 1 1 calc R U . . .
C3A C 0.5931(5) 0.2416(4) 0.64952(13) 0.0313(10) Uani 1 1 d . . . . .
H3AA H 0.674958 0.217425 0.658982 0.038 Uiso 1 1 calc R U . . .
H3AB H 0.529396 0.192529 0.655085 0.038 Uiso 1 1 calc R U . . .
C4A C 0.5629(4) 0.3397(3) 0.66791(13) 0.0292(10) Uani 1 1 d . . . . .
C5A C 0.4445(5) 0.3831(4) 0.64957(14) 0.0316(10) Uani 1 1 d . . . . .
C6A C 0.4438(5) 0.3889(4) 0.61041(14) 0.0328(10) Uani 1 1 d . . . . .
H6AA H 0.506112 0.437712 0.603617 0.039 Uiso 1 1 calc R U . . .
H6AB H 0.360783 0.411276 0.601182 0.039 Uiso 1 1 calc R U . . .
C7A C 0.3502(6) 0.4167(5) 0.66654(16) 0.0440(13) Uani 1 1 d . . . . .
H7A H 0.280782 0.442080 0.653048 0.053 Uiso 1 1 calc R U . . .
C8A C 0.3447(6) 0.4175(5) 0.70557(16) 0.0455(13) Uani 1 1 d . . . . .
H8AA H 0.287714 0.365184 0.712695 0.055 Uiso 1 1 calc R U . . .
H8AB H 0.309654 0.480678 0.712932 0.055 Uiso 1 1 calc R U . . .
C9A C 0.4720(5) 0.4028(4) 0.72460(15) 0.0363(11) Uani 1 1 d . . . . .
H9A H 0.521835 0.464112 0.722917 0.044 Uiso 1 1 calc R U . . .
C10A C 0.5405(5) 0.3190(4) 0.70668(14) 0.0315(10) Uani 1 1 d . . . . .
H10A H 0.483766 0.261144 0.706905 0.038 Uiso 1 1 calc R U . . .
C11A C 0.6591(6) 0.2905(5) 0.72880(17) 0.0493(14) Uani 1 1 d . . . . .
H11A H 0.721262 0.343341 0.727116 0.059 Uiso 1 1 calc R U . . .
H11B H 0.694666 0.230802 0.718630 0.059 Uiso 1 1 calc R U . . .
C12A C 0.6377(7) 0.2716(6) 0.76790(18) 0.0553(16) Uani 1 1 d . . . . .
H12A H 0.583325 0.213772 0.769970 0.066 Uiso 1 1 calc R U . . .
H12B H 0.718626 0.257047 0.780440 0.066 Uiso 1 1 calc R U . . .
C13A C 0.5782(6) 0.3584(5) 0.78506(17) 0.0469(14) Uani 1 1 d . . . . .
C14A C 0.4570(5) 0.3788(4) 0.76314(15) 0.0385(11) Uani 1 1 d . . . . .
H14A H 0.407953 0.316787 0.763343 0.046 Uiso 1 1 calc R U . . .
C15A C 0.3868(7) 0.4517(5) 0.78563(19) 0.0565(16) Uani 1 1 d . . . . .
H15A H 0.415917 0.519315 0.781861 0.068 Uiso 1 1 calc R U . . .
H15B H 0.295870 0.448568 0.780034 0.068 Uiso 1 1 calc R U . . .
C16A C 0.4182(8) 0.4189(6) 0.8229(2) 0.0639(19) Uani 1 1 d . . . . .
H16A H 0.343746 0.390478 0.833247 0.077 Uiso 1 1 calc R U . . .
H16B H 0.447412 0.474876 0.837512 0.077 Uiso 1 1 calc R U . . .
C17A C 0.5217(7) 0.3417(6) 0.82115(19) 0.0601(17) Uani 1 1 d . . . . .
H17A H 0.479265 0.276714 0.819811 0.072 Uiso 1 1 calc R U . . .
C18A C 0.6096(12) 0.3405(11) 0.8556(4) 0.120(3) Uani 1 1 d . U . . .
H18A H 0.654488 0.404381 0.857199 0.144 Uiso 1 1 calc R U . . .
C19A C 0.531(3) 0.331(4) 0.8887(5) 0.291(7) Uani 1 1 d D U . . .
H19A H 0.466663 0.382296 0.887825 0.349 Uiso 1 1 calc R U . . .
H19B H 0.487462 0.266854 0.887589 0.349 Uiso 1 1 calc R U . . .
C20A C 0.606(2) 0.338(3) 0.9237(6) 0.291(7) Uani 1 1 d D . . . .
H20A H 0.654116 0.276736 0.927966 0.349 Uiso 1 1 calc R U . . .
H20B H 0.665470 0.392611 0.923049 0.349 Uiso 1 1 calc R U . . .
C21A C 0.518(2) 0.353(2) 0.9532(4) 0.291(7) Uani 1 1 d D . . . .
H21A H 0.453108 0.301238 0.951584 0.349 Uiso 1 1 calc R U . . .
C22A C 0.454(2) 0.451(2) 0.9482(5) 0.291(7) Uani 1 1 d D . . . .
H22A H 0.448715 0.469517 0.922725 0.349 Uiso 1 1 calc R U . . .
C23A C 0.3275(17) 0.441(3) 0.9617(7) 0.291(7) Uani 1 1 d D . . . .
H23A H 0.281872 0.389592 0.948445 0.436 Uiso 1 1 calc R U . . .
H23B H 0.334579 0.422966 0.986618 0.436 Uiso 1 1 calc R U . . .
H23C H 0.282479 0.502730 0.958911 0.436 Uiso 1 1 calc R U . . .
C24A C 0.519(3) 0.531(2) 0.9695(7) 0.291(7) Uani 1 1 d D . . . .
H24A H 0.603430 0.539890 0.961396 0.436 Uiso 1 1 calc R U . . .
H24B H 0.472047 0.591494 0.966606 0.436 Uiso 1 1 calc R U . . .
H24C H 0.524147 0.511729 0.994313 0.436 Uiso 1 1 calc R U . . .
C25A C 0.587(2) 0.344(2) 0.9880(5) 0.291(7) Uani 1 1 d D . . . .
H25A H 0.611903 0.275588 0.992150 0.349 Uiso 1 1 calc R U . . .
H25B H 0.532352 0.364215 1.006823 0.349 Uiso 1 1 calc R U . . .
C26A C 0.702(2) 0.408(3) 0.9896(6) 0.291(7) Uani 1 1 d D . . . .
H26A H 0.745710 0.400735 1.012694 0.436 Uiso 1 1 calc R U . . .
H26B H 0.757096 0.387499 0.971277 0.436 Uiso 1 1 calc R U . . .
H26C H 0.677645 0.476016 0.985932 0.436 Uiso 1 1 calc R U . . .
C27A C 0.7048(14) 0.2616(11) 0.8530(3) 0.121(5) Uani 1 1 d . . . . .
H27A H 0.665654 0.198021 0.856570 0.182 Uiso 1 1 calc R U . . .
H27B H 0.771953 0.271686 0.871043 0.182 Uiso 1 1 calc R U . . .
H27C H 0.739184 0.263474 0.829713 0.182 Uiso 1 1 calc R U . . .
C28A C 0.6641(8) 0.4468(7) 0.7867(2) 0.069(2) Uani 1 1 d . . . . .
H28A H 0.748542 0.426318 0.794459 0.104 Uiso 1 1 calc R U . . .
H28B H 0.633456 0.494506 0.803378 0.104 Uiso 1 1 calc R U . . .
H28C H 0.665719 0.476652 0.763375 0.104 Uiso 1 1 calc R U . . .
C29A C 0.6709(5) 0.4117(4) 0.66400(17) 0.0422(13) Uani 1 1 d . . . . .
H29A H 0.748978 0.381586 0.672973 0.063 Uiso 1 1 calc R U . . .
H29B H 0.655451 0.471150 0.677387 0.063 Uiso 1 1 calc R U . . .
H29C H 0.677241 0.428238 0.639150 0.063 Uiso 1 1 calc R U . . .
O1B O 0.2651(3) 0.6445(2) 0.49670(8) 0.0260(7) Uani 1 1 d . . . . .
H1BO H 0.215730 0.684884 0.486944 0.031 Uiso 1 1 calc R U . . .
C1B C 0.2400(4) 0.6366(3) 0.53353(12) 0.0249(9) Uani 1 1 d . . . . .
H1B H 0.264924 0.569409 0.541389 0.030 Uiso 1 1 calc R U . . .
C2B C 0.3197(5) 0.7091(4) 0.55559(13) 0.0323(10) Uani 1 1 d . . . . .
H2BA H 0.408872 0.698715 0.551406 0.039 Uiso 1 1 calc R U . . .
H2BB H 0.297458 0.776639 0.548490 0.039 Uiso 1 1 calc R U . . .
C3B C 0.2982(4) 0.6952(4) 0.59447(13) 0.0306(10) Uani 1 1 d . . . . .
H3BA H 0.347777 0.744516 0.608061 0.037 Uiso 1 1 calc R U . . .
H3BB H 0.329706 0.629985 0.601771 0.037 Uiso 1 1 calc R U . . .
C4B C 0.1615(4) 0.7037(3) 0.60402(12) 0.0252(9) Uani 1 1 d . . . . .
C5B C 0.0838(5) 0.6378(4) 0.57925(14) 0.0347(11) Uani 1 1 d . . . . .
C6B C 0.1049(4) 0.6494(4) 0.54065(13) 0.0308(10) Uani 1 1 d . . . . .
H6BA H 0.054678 0.600353 0.527095 0.037 Uiso 1 1 calc R U . . .
H6BB H 0.076914 0.715032 0.532774 0.037 Uiso 1 1 calc R U . . .
C7B C -0.0145(6) 0.5868(4) 0.58985(15) 0.0384(12) Uani 1 1 d . . . . .
H7B H -0.072693 0.562085 0.572436 0.046 Uiso 1 1 calc R U . . .
C8B C -0.0372(4) 0.5668(3) 0.62779(12) 0.0256(9) Uani 1 1 d . . . . .
H8BA H -0.001675 0.502223 0.634251 0.031 Uiso 1 1 calc R U . . .
H8BB H -0.128216 0.563612 0.630579 0.031 Uiso 1 1 calc R U . . .
C9B C 0.0188(4) 0.6432(3) 0.65305(11) 0.0218(8) Uani 1 1 d . . . . .
H9B H -0.034215 0.703251 0.651652 0.026 Uiso 1 1 calc R U . . .
C10B C 0.1531(4) 0.6700(3) 0.64284(11) 0.0222(8) Uani 1 1 d . . . . .
H10B H 0.203044 0.608538 0.645217 0.027 Uiso 1 1 calc R U . . .
C11B C 0.2124(4) 0.7417(4) 0.66945(13) 0.0296(10) Uani 1 1 d . . . . .
H11C H 0.166560 0.804349 0.667682 0.035 Uiso 1 1 calc R U . . .
H11D H 0.299403 0.754334 0.663409 0.035 Uiso 1 1 calc R U . . .
C12B C 0.2123(4) 0.7047(4) 0.70768(12) 0.0281(9) Uani 1 1 d . . . . .
H12C H 0.265841 0.646036 0.710201 0.034 Uiso 1 1 calc R U . . .
H12D H 0.248142 0.755649 0.723626 0.034 Uiso 1 1 calc R U . . .
C13B C 0.0807(4) 0.6793(3) 0.71848(11) 0.0232(8) Uani 1 1 d . . . . .
C14B C 0.0264(4) 0.6060(3) 0.69101(11) 0.0218(8) Uani 1 1 d . . . . .
H14B H 0.085650 0.549667 0.691427 0.026 Uiso 1 1 calc R U . . .
C15B C -0.0923(4) 0.5681(3) 0.70676(12) 0.0262(9) Uani 1 1 d . . . . .
H15C H -0.112772 0.501495 0.698202 0.031 Uiso 1 1 calc R U . . .
H15D H -0.163785 0.611792 0.700897 0.031 Uiso 1 1 calc R U . . .
C16B C -0.0588(4) 0.5680(3) 0.74693(12) 0.0275(9) Uani 1 1 d . . . . .
H16C H -0.122386 0.604424 0.759511 0.033 Uiso 1 1 calc R U . . .
H16D H -0.055308 0.500271 0.755981 0.033 Uiso 1 1 calc R U . . .
C17B C 0.0703(4) 0.6178(3) 0.75258(12) 0.0255(9) Uani 1 1 d . . . . .
H17B H 0.134529 0.565011 0.751961 0.031 Uiso 1 1 calc R U . . .
C18B C 0.0876(5) 0.6677(4) 0.78847(15) 0.0399(10) Uani 1 1 d . U . . .
H18B H 0.019189 0.716615 0.790206 0.048 Uiso 1 1 calc R U . . .
C19B C 0.0745(16) 0.5909(10) 0.8190(2) 0.1150(16) Uani 1 1 d D U . . .
H19C H -0.002140 0.552241 0.813910 0.138 Uiso 1 1 calc R U . . .
H19D H 0.146057 0.545408 0.818907 0.138 Uiso 1 1 calc R U . . .
C20B C 0.0690(15) 0.6332(8) 0.8552(3) 0.1150(16) Uani 1 1 d D . . . .
H20C H 0.152708 0.658593 0.862498 0.138 Uiso 1 1 calc R U . . .
H20D H 0.011104 0.689506 0.854049 0.138 Uiso 1 1 calc R U . . .
C21B C 0.0288(11) 0.5653(7) 0.8830(2) 0.1150(16) Uani 1 1 d D . . . .
H21B H -0.054243 0.537009 0.875479 0.138 Uiso 1 1 calc R U . . .
C22B C 0.1210(11) 0.4867(7) 0.8859(3) 0.1150(16) Uani 1 1 d D . . . .
H22B H 0.131995 0.455026 0.862672 0.138 Uiso 1 1 calc R U . . .
C23B C 0.0840(13) 0.4117(8) 0.9134(3) 0.1150(16) Uani 1 1 d D . . . .
H23D H -0.004998 0.396923 0.910007 0.172 Uiso 1 1 calc R U . . .
H23E H 0.101044 0.438580 0.937018 0.172 Uiso 1 1 calc R U . . .
H23F H 0.132525 0.351822 0.910803 0.172 Uiso 1 1 calc R U . . .
C24B C 0.2457(10) 0.5253(9) 0.9020(3) 0.1150(16) Uani 1 1 d D . . . .
H24D H 0.264556 0.588413 0.891421 0.172 Uiso 1 1 calc R U . . .
H24E H 0.312140 0.478715 0.897510 0.172 Uiso 1 1 calc R U . . .
H24F H 0.239774 0.533448 0.927435 0.172 Uiso 1 1 calc R U . . .
C25B C 0.0170(13) 0.6214(9) 0.9165(3) 0.1150(16) Uani 1 1 d D . . . .
H25C H 0.087327 0.667552 0.920273 0.138 Uiso 1 1 calc R U . . .
H25D H 0.016535 0.576350 0.936846 0.138 Uiso 1 1 calc R U . . .
C26B C -0.1062(12) 0.6764(10) 0.9123(3) 0.1150(16) Uani 1 1 d D . . . .
H26D H -0.092124 0.740212 0.901579 0.172 Uiso 1 1 calc R U . . .
H26E H -0.140301 0.685741 0.935440 0.172 Uiso 1 1 calc R U . . .
H26F H -0.165256 0.638791 0.897279 0.172 Uiso 1 1 calc R U . . .
C27B C 0.2126(5) 0.7227(4) 0.79331(15) 0.0406(12) Uani 1 1 d . . . . .
H27D H 0.279445 0.682523 0.784350 0.061 Uiso 1 1 calc R U . . .
H27E H 0.230567 0.736052 0.818313 0.061 Uiso 1 1 calc R U . . .
H27F H 0.207224 0.784405 0.780323 0.061 Uiso 1 1 calc R U . . .
C28B C -0.0004(5) 0.7711(3) 0.72063(14) 0.0316(10) Uani 1 1 d . . . . .
H28D H -0.007760 0.802683 0.697541 0.047 Uiso 1 1 calc R U . . .
H28E H 0.038301 0.816470 0.737839 0.047 Uiso 1 1 calc R U . . .
H28F H -0.083386 0.752859 0.727867 0.047 Uiso 1 1 calc R U . . .
C29B C 0.1197(6) 0.8106(4) 0.59926(14) 0.0387(12) Uani 1 1 d . . . . .
H29D H 0.113893 0.826742 0.574186 0.058 Uiso 1 1 calc R U . . .
H29E H 0.180677 0.853631 0.611443 0.058 Uiso 1 1 calc R U . . .
H29F H 0.038065 0.819409 0.609120 0.058 Uiso 1 1 calc R U . . .
O1C O 1.2139(3) 0.3326(2) 0.50402(9) 0.0288(7) Uani 1 1 d . . . . .
H1CO H 1.224459 0.276211 0.512341 0.035 Uiso 1 1 calc R U . . .
C1C C 1.2217(4) 0.3293(4) 0.46653(12) 0.0275(9) Uani 1 1 d . . . . .
H1C H 1.146225 0.295782 0.455846 0.033 Uiso 1 1 calc R U . . .
C2C C 1.2255(4) 0.4342(3) 0.45315(13) 0.0276(9) Uani 1 1 d . . . . .
H2CA H 1.149324 0.469207 0.459581 0.033 Uiso 1 1 calc R U . . .
H2CB H 1.298499 0.468414 0.464302 0.033 Uiso 1 1 calc R U . . .
C3C C 1.2340(4) 0.4350(3) 0.41349(12) 0.0278(9) Uani 1 1 d . . . . .
H3CA H 1.238633 0.503834 0.405706 0.033 Uiso 1 1 calc R U . . .
H3CB H 1.155784 0.407262 0.402831 0.033 Uiso 1 1 calc R U . . .
C4C C 1.3447(4) 0.3789(3) 0.39872(12) 0.0252(9) Uani 1 1 d . . . . .
C5C C 1.3498(4) 0.2788(3) 0.41620(12) 0.0236(8) Uani 1 1 d . . . . .
C6C C 1.3382(4) 0.2756(3) 0.45603(12) 0.0260(9) Uani 1 1 d . . . . .
H6CA H 1.334401 0.206800 0.463852 0.031 Uiso 1 1 calc R U . . .
H6CB H 1.412738 0.306067 0.467845 0.031 Uiso 1 1 calc R U . . .
C7C C 1.3646(4) 0.1950(3) 0.39905(13) 0.0278(9) Uani 1 1 d . . . . .
H7C H 1.365623 0.136120 0.412222 0.033 Uiso 1 1 calc R U . . .
C8C C 1.3795(4) 0.1883(3) 0.36026(13) 0.0286(9) Uani 1 1 d . . . . .
H8CA H 1.303640 0.158243 0.349043 0.034 Uiso 1 1 calc R U . . .
H8CB H 1.450679 0.144695 0.355983 0.034 Uiso 1 1 calc R U . . .
C9C C 1.4017(4) 0.2875(3) 0.34279(12) 0.0255(9) Uani 1 1 d . . . . .
H9C H 1.491525 0.305657 0.346736 0.031 Uiso 1 1 calc R U . . .
C10C C 1.3213(4) 0.3671(3) 0.35836(12) 0.0252(9) Uani 1 1 d . . . . .
H10C H 1.232726 0.345475 0.354428 0.030 Uiso 1 1 calc R U . . .
C11C C 1.3331(5) 0.4639(4) 0.33822(13) 0.0318(10) Uani 1 1 d . . . . .
H11E H 1.274513 0.511981 0.347560 0.038 Uiso 1 1 calc R U . . .
H11F H 1.418579 0.489641 0.342583 0.038 Uiso 1 1 calc R U . . .
C12C C 1.3062(5) 0.4540(4) 0.29859(13) 0.0319(10) Uani 1 1 d . . . . .
H12E H 1.320644 0.517700 0.287219 0.038 Uiso 1 1 calc R U . . .
H12F H 1.217433 0.436487 0.293939 0.038 Uiso 1 1 calc R U . . .
C13C C 1.3890(4) 0.3756(4) 0.28230(14) 0.0317(10) Uani 1 1 d . . . . .
C14C C 1.3704(4) 0.2811(3) 0.30350(12) 0.0248(9) Uani 1 1 d . . . . .
H14C H 1.278999 0.266912 0.301071 0.030 Uiso 1 1 calc R U . . .
C15C C 1.4319(5) 0.2030(4) 0.28245(13) 0.0322(10) Uani 1 1 d . . . . .
H15E H 1.395965 0.137937 0.286981 0.039 Uiso 1 1 calc R U . . .
H15F H 1.522844 0.200973 0.288066 0.039 Uiso 1 1 calc R U . . .
C16C C 1.4032(6) 0.2348(4) 0.24409(16) 0.0412(12) Uani 1 1 d . . . . .
H16E H 1.342258 0.189564 0.232390 0.049 Uiso 1 1 calc R U . . .
H16F H 1.480273 0.234064 0.230967 0.049 Uiso 1 1 calc R U . . .
C17C C 1.3481(6) 0.3404(4) 0.24480(16) 0.0409(12) Uani 1 1 d . . . . .
H17C H 1.255352 0.333511 0.244076 0.049 Uiso 1 1 calc R U . . .
C18C C 1.3790(9) 0.3987(6) 0.2128(2) 0.0738(19) Uani 1 1 d . U . . .
H18C H 1.471482 0.397871 0.210910 0.089 Uiso 1 1 calc R U . . .
C19C C 1.3166(19) 0.350(2) 0.1783(4) 0.202(4) Uani 1 1 d D U . . .
H19E H 1.341651 0.280664 0.178579 0.242 Uiso 1 1 calc R U . . .
H19F H 1.225357 0.351597 0.180756 0.242 Uiso 1 1 calc R U . . .
C20C C 1.3399(16) 0.389(2) 0.1416(4) 0.202(4) Uani 1 1 d D . . . .
H20E H 1.292895 0.349302 0.123882 0.242 Uiso 1 1 calc R U . . .
H20F H 1.308331 0.457171 0.139636 0.242 Uiso 1 1 calc R U . . .
C21C C 1.4753(16) 0.3882(13) 0.1340(4) 0.202(4) Uani 1 1 d D . . . .
H21C H 1.517596 0.435932 0.150553 0.242 Uiso 1 1 calc R U . . .
C22C C 1.4999(16) 0.4226(14) 0.0972(4) 0.202(4) Uani 1 1 d D . . . .
H22C H 1.438512 0.393886 0.079469 0.242 Uiso 1 1 calc R U . . .
C23C C 1.6321(16) 0.3897(16) 0.0908(4) 0.202(4) Uani 1 1 d D . . . .
H23G H 1.647645 0.397275 0.065817 0.303 Uiso 1 1 calc R U . . .
H23H H 1.642119 0.321023 0.097500 0.303 Uiso 1 1 calc R U . . .
H23I H 1.691521 0.429697 0.104857 0.303 Uiso 1 1 calc R U . . .
C24C C 1.504(2) 0.5308(13) 0.0943(4) 0.202(4) Uani 1 1 d D . . . .
H24G H 1.419538 0.555705 0.088846 0.303 Uiso 1 1 calc R U . . .
H24H H 1.558119 0.549361 0.075534 0.303 Uiso 1 1 calc R U . . .
H24I H 1.536462 0.558598 0.116615 0.303 Uiso 1 1 calc R U . . .
C25C C 1.535(2) 0.2910(14) 0.1416(4) 0.202(4) Uani 1 1 d D . . . .
H25E H 1.523969 0.272103 0.166310 0.242 Uiso 1 1 calc R U . . .
H25F H 1.625021 0.293962 0.137696 0.242 Uiso 1 1 calc R U . . .
C26C C 1.472(2) 0.2178(15) 0.1171(5) 0.202(4) Uani 1 1 d D . . . .
H26G H 1.412161 0.251498 0.100938 0.303 Uiso 1 1 calc R U . . .
H26H H 1.427689 0.169488 0.130742 0.303 Uiso 1 1 calc R U . . .
H26I H 1.534620 0.184843 0.103579 0.303 Uiso 1 1 calc R U . . .
C27C C 1.3362(9) 0.5061(6) 0.2145(2) 0.072(2) Uani 1 1 d . . . . .
H27G H 1.352866 0.538997 0.192453 0.108 Uiso 1 1 calc R U . . .
H27H H 1.381819 0.539024 0.234060 0.108 Uiso 1 1 calc R U . . .
H27I H 1.246604 0.508306 0.218201 0.108 Uiso 1 1 calc R U . . .
C28C C 1.5249(5) 0.4100(4) 0.28394(16) 0.0388(12) Uani 1 1 d . . . . .
H28G H 1.576515 0.361424 0.272639 0.058 Uiso 1 1 calc R U . . .
H28H H 1.554476 0.417928 0.308528 0.058 Uiso 1 1 calc R U . . .
H28I H 1.530695 0.472595 0.271687 0.058 Uiso 1 1 calc R U . . .
C29C C 1.4676(5) 0.4330(4) 0.40836(13) 0.0304(10) Uani 1 1 d . . . . .
H29G H 1.536500 0.399997 0.397377 0.046 Uiso 1 1 calc R U . . .
H29H H 1.482874 0.432906 0.433930 0.046 Uiso 1 1 calc R U . . .
H29I H 1.461513 0.500475 0.399902 0.046 Uiso 1 1 calc R U . . .
O1D O 0.9552(3) 0.6763(2) 0.43565(9) 0.0291(7) Uani 1 1 d . . . . .
H1DO H 1.015460 0.703771 0.446589 0.035 Uiso 1 1 calc R U . . .
C1D C 0.9817(4) 0.6668(4) 0.39945(13) 0.0292(9) Uani 1 1 d . . . . .
H1D H 1.073925 0.669022 0.397055 0.035 Uiso 1 1 calc R U . . .
C2D C 0.9325(5) 0.5689(3) 0.38735(13) 0.0298(10) Uani 1 1 d . . . . .
H2DA H 0.842419 0.564573 0.391490 0.036 Uiso 1 1 calc R U . . .
H2DB H 0.975947 0.516530 0.401064 0.036 Uiso 1 1 calc R U . . .
C3D C 0.9525(5) 0.5544(3) 0.34796(14) 0.0314(10) Uani 1 1 d . . . . .
H3DA H 0.919093 0.489730 0.340631 0.038 Uiso 1 1 calc R U . . .
H3DB H 1.043078 0.554264 0.344369 0.038 Uiso 1 1 calc R U . . .
C4D C 0.8891(4) 0.6343(3) 0.32410(12) 0.0258(9) Uani 1 1 d . . . . .
C5D C 0.9289(5) 0.7343(4) 0.33839(13) 0.0308(10) Uani 1 1 d . . . . .
C6D C 0.9195(5) 0.7492(3) 0.37760(13) 0.0316(10) Uani 1 1 d . . . . .
H6DA H 0.830504 0.753292 0.382982 0.038 Uiso 1 1 calc R U . . .
H6DB H 0.959370 0.812060 0.384435 0.038 Uiso 1 1 calc R U . . .
C7D C 0.9642(5) 0.8060(4) 0.31810(15) 0.0376(11) Uani 1 1 d . . . . .
H7D H 0.987601 0.865845 0.329211 0.045 Uiso 1 1 calc R U . . .
C8D C 0.9705(6) 0.8011(4) 0.27884(15) 0.0388(12) Uani 1 1 d . . . . .
H8DA H 1.059044 0.799695 0.272815 0.047 Uiso 1 1 calc R U . . .
H8DB H 0.932232 0.860691 0.268331 0.047 Uiso 1 1 calc R U . . .
C9D C 0.9043(5) 0.7116(4) 0.26289(13) 0.0313(10) Uani 1 1 d . . . . .
H9D H 0.812352 0.723597 0.261898 0.038 Uiso 1 1 calc R U . . .
C10D C 0.9331(5) 0.6213(3) 0.28613(13) 0.0284(9) Uani 1 1 d . . . . .
H10D H 1.025853 0.614552 0.288180 0.034 Uiso 1 1 calc R U . . .
C11D C 0.8822(6) 0.5278(4) 0.26810(17) 0.0460(14) Uani 1 1 d . . . . .
H11G H 0.910713 0.470567 0.282188 0.055 Uiso 1 1 calc R U . . .
H11H H 0.790032 0.529141 0.267635 0.055 Uiso 1 1 calc R U . . .
C12D C 0.9228(7) 0.5158(5) 0.23124(17) 0.0516(15) Uani 1 1 d . . . . .
H12G H 0.883729 0.456235 0.220898 0.062 Uiso 1 1 calc R U . . .
H12H H 1.014269 0.506641 0.231927 0.062 Uiso 1 1 calc R U . . .
C13D C 0.8880(6) 0.6033(4) 0.20763(15) 0.0430(13) Uani 1 1 d . . . . .
C14D C 0.9444(6) 0.6927(4) 0.22604(14) 0.0384(11) Uani 1 1 d . . . . .
H14D H 1.036038 0.679914 0.228534 0.046 Uiso 1 1 calc R U . . .
C15D C 0.9282(7) 0.7740(5) 0.19873(17) 0.0522(15) Uani 1 1 d . . . . .
H15G H 0.993758 0.824271 0.202543 0.063 Uiso 1 1 calc R U . . .
H15H H 0.845673 0.805517 0.200082 0.063 Uiso 1 1 calc R U . . .
C16D C 0.9394(8) 0.7240(6) 0.1629(2) 0.0607(17) Uani 1 1 d . . . . .
H16G H 1.014845 0.746732 0.151540 0.073 Uiso 1 1 calc R U . . .
H16H H 0.865401 0.738168 0.147194 0.073 Uiso 1 1 calc R U . . .
C17D C 0.9487(7) 0.6086(5) 0.17145(17) 0.0537(15) Uani 1 1 d . . . . .
H17D H 1.039245 0.594412 0.176282 0.064 Uiso 1 1 calc R U . . .
C18D C 0.9083(11) 0.5473(6) 0.1405(2) 0.080(2) Uani 1 1 d . U . . .
H18D H 0.820551 0.566053 0.133497 0.096 Uiso 1 1 calc R U . . .
C19D C 0.987(2) 0.564(2) 0.1086(4) 0.208(4) Uani 1 1 d D U . . .
H19G H 1.002762 0.635293 0.106493 0.250 Uiso 1 1 calc R U . . .
H19H H 1.068289 0.531639 0.112842 0.250 Uiso 1 1 calc R U . . .
C20D C 0.9277(16) 0.528(2) 0.0743(4) 0.208(4) Uani 1 1 d D . . . .
H20G H 0.846629 0.561110 0.069565 0.250 Uiso 1 1 calc R U . . .
H20H H 0.912032 0.457068 0.075984 0.250 Uiso 1 1 calc R U . . .
C21D C 1.0123(16) 0.5478(14) 0.0439(4) 0.208(4) Uani 1 1 d D . . . .
H21D H 0.966820 0.511906 0.024306 0.250 Uiso 1 1 calc R U . . .
C22D C 1.1298(15) 0.4946(14) 0.0465(4) 0.208(4) Uani 1 1 d D . . . .
H22D H 1.176739 0.521930 0.067586 0.250 Uiso 1 1 calc R U . . .
C23D C 1.2095(18) 0.5111(17) 0.0173(5) 0.208(4) Uani 1 1 d D . . . .
H23J H 1.158616 0.510946 -0.004842 0.312 Uiso 1 1 calc R U . . .
H23K H 1.271981 0.459085 0.016755 0.312 Uiso 1 1 calc R U . . .
H23L H 1.251400 0.574310 0.020231 0.312 Uiso 1 1 calc R U . . .
C24D C 1.117(2) 0.3885(13) 0.0536(5) 0.208(4) Uani 1 1 d D . . . .
H24J H 1.085416 0.355293 0.032163 0.312 Uiso 1 1 calc R U . . .
H24K H 1.058515 0.378878 0.072177 0.312 Uiso 1 1 calc R U . . .
H24L H 1.198455 0.361474 0.061129 0.312 Uiso 1 1 calc R U . . .
C25D C 1.0161(18) 0.6488(13) 0.0289(5) 0.208(4) Uani 1 1 d D . . . .
H25G H 1.050181 0.648171 0.005269 0.250 Uiso 1 1 calc R U . . .
H25H H 1.067787 0.692564 0.044360 0.250 Uiso 1 1 calc R U . . .
C26D C 0.8806(19) 0.6813(16) 0.0270(5) 0.208(4) Uani 1 1 d D . . . .
H26J H 0.826347 0.623774 0.025427 0.312 Uiso 1 1 calc R U . . .
H26K H 0.864645 0.722275 0.006163 0.312 Uiso 1 1 calc R U . . .
H26L H 0.863544 0.718677 0.048104 0.312 Uiso 1 1 calc R U . . .
C27D C 0.9088(12) 0.4395(7) 0.1481(2) 0.088(3) Uani 1 1 d . . . . .
H27J H 0.895561 0.403209 0.126115 0.132 Uiso 1 1 calc R U . . .
H27K H 0.841896 0.424094 0.163764 0.132 Uiso 1 1 calc R U . . .
H27L H 0.989251 0.421007 0.159529 0.132 Uiso 1 1 calc R U . . .
C28D C 0.7465(7) 0.6108(5) 0.20184(17) 0.0529(15) Uani 1 1 d . . . . .
H28J H 0.725927 0.659928 0.183776 0.079 Uiso 1 1 calc R U . . .
H28K H 0.710007 0.629817 0.223853 0.079 Uiso 1 1 calc R U . . .
H28L H 0.712730 0.547355 0.194168 0.079 Uiso 1 1 calc R U . . .
C29D C 0.7478(5) 0.6243(4) 0.32563(15) 0.0378(11) Uani 1 1 d . . . . .
H29J H 0.706709 0.669739 0.308879 0.057 Uiso 1 1 calc R U . . .
H29K H 0.723194 0.639520 0.349406 0.057 Uiso 1 1 calc R U . . .
H29L H 0.723022 0.557321 0.319575 0.057 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
_geom_angle_publ_flag
C1 O2 H2 109.5 . . ?
C4 O3 H3A 109.5 . . ?
C5 O4 H4O 109.5 . . ?
C6 O5 H5O 109.5 . . ?
O1 C1 O2 122.9(4) . . ?
O1 C1 C2 123.5(4) . . ?
O2 C1 C2 113.6(4) . . ?
C3 C2 C7 121.0(4) . . ?
C3 C2 C1 120.0(4) . . ?
C7 C2 C1 119.0(4) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
O3 C4 C3 122.1(4) . . ?
O3 C4 C5 116.6(4) . . ?
C3 C4 C5 121.2(4) . . ?
O4 C5 C4 117.8(4) . . ?
O4 C5 C6 123.2(4) . . ?
C4 C5 C6 119.0(4) . . ?
O5 C6 C7 123.5(4) . . ?
O5 C6 C5 115.8(4) . . ?
C7 C6 C5 120.7(4) . . ?
C6 C7 C2 118.9(4) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
C1A O1A H1AO 109.5 . . ?
O1A C1A C6A 107.5(4) . . ?
O1A C1A C2A 110.6(4) . . ?
C6A C1A C2A 110.8(4) . . ?
O1A C1A H1A 109.3 . . ?
C6A C1A H1A 109.3 . . ?
C2A C1A H1A 109.3 . . ?
C1A C2A C3A 110.2(4) . . ?
C1A C2A H2AA 109.6 . . ?
C3A C2A H2AA 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
C3A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
C2A C3A C4A 112.7(4) . . ?
C2A C3A H3AA 109.0 . . ?
C4A C3A H3AA 109.0 . . ?
C2A C3A H3AB 109.0 . . ?
C4A C3A H3AB 109.0 . . ?
H3AA C3A H3AB 107.8 . . ?
C29A C4A C10A 111.7(4) . . ?
C29A C4A C5A 108.6(4) . . ?
C10A C4A C5A 110.0(4) . . ?
C29A C4A C3A 109.5(4) . . ?
C10A C4A C3A 108.7(4) . . ?
C5A C4A C3A 108.4(4) . . ?
C7A C5A C6A 120.6(5) . . ?
C7A C5A C4A 123.5(5) . . ?
C6A C5A C4A 115.8(4) . . ?
C5A C6A C1A 112.1(4) . . ?
C5A C6A H6AA 109.2 . . ?
C1A C6A H6AA 109.2 . . ?
C5A C6A H6AB 109.2 . . ?
C1A C6A H6AB 109.2 . . ?
H6AA C6A H6AB 107.9 . . ?
C5A C7A C8A 124.5(5) . . ?
C5A C7A H7A 117.8 . . ?
C8A C7A H7A 117.8 . . ?
C7A C8A C9A 113.0(5) . . ?
C7A C8A H8AA 109.0 . . ?
C9A C8A H8AA 109.0 . . ?
C7A C8A H8AB 109.0 . . ?
C9A C8A H8AB 109.0 . . ?
H8AA C8A H8AB 107.8 . . ?
C14A C9A C8A 110.5(5) . . ?
C14A C9A C10A 110.1(4) . . ?
C8A C9A C10A 108.9(5) . . ?
C14A C9A H9A 109.1 . . ?
C8A C9A H9A 109.1 . . ?
C10A C9A H9A 109.1 . . ?
C4A C10A C11A 114.0(4) . . ?
C4A C10A C9A 113.0(4) . . ?
C11A C10A C9A 110.3(4) . . ?
C4A C10A H10A 106.3 . . ?
C11A C10A H10A 106.3 . . ?
C9A C10A H10A 106.3 . . ?
C10A C11A C12A 114.3(5) . . ?
C10A C11A H11A 108.7 . . ?
C12A C11A H11A 108.7 . . ?
C10A C11A H11B 108.7 . . ?
C12A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C13A C12A C11A 111.9(6) . . ?
C13A C12A H12A 109.2 . . ?
C11A C12A H12A 109.2 . . ?
C13A C12A H12B 109.2 . . ?
C11A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C12A C13A C28A 112.0(6) . . ?
C12A C13A C14A 105.9(5) . . ?
C28A C13A C14A 111.9(6) . . ?
C12A C13A C17A 117.5(6) . . ?
C28A C13A C17A 110.2(6) . . ?
C14A C13A C17A 98.6(5) . . ?
C9A C14A C13A 115.8(5) . . ?
C9A C14A C15A 118.5(5) . . ?
C13A C14A C15A 104.0(5) . . ?
C9A C14A H14A 105.9 . . ?
C13A C14A H14A 105.9 . . ?
C15A C14A H14A 105.9 . . ?
C16A C15A C14A 103.8(6) . . ?
C16A C15A H15A 111.0 . . ?
C14A C15A H15A 111.0 . . ?
C16A C15A H15B 111.0 . . ?
C14A C15A H15B 111.0 . . ?
H15A C15A H15B 109.0 . . ?
C15A C16A C17A 106.9(6) . . ?
C15A C16A H16A 110.3 . . ?
C17A C16A H16A 110.3 . . ?
C15A C16A H16B 110.3 . . ?
C17A C16A H16B 110.3 . . ?
H16A C16A H16B 108.6 . . ?
C16A C17A C13A 104.7(6) . . ?
C16A C17A C18A 112.0(8) . . ?
C13A C17A C18A 119.7(9) . . ?
C16A C17A H17A 106.5 . . ?
C13A C17A H17A 106.5 . . ?
C18A C17A H17A 106.5 . . ?
C27A C18A C19A 113(2) . . ?
C27A C18A C17A 109.5(10) . . ?
C19A C18A C17A 110.4(14) . . ?
C27A C18A H18A 107.9 . . ?
C19A C18A H18A 107.9 . . ?
C17A C18A H18A 107.9 . . ?
C20A C19A C18A 115(2) . . ?
C20A C19A H19A 108.6 . . ?
C18A C19A H19A 108.6 . . ?
C20A C19A H19B 108.6 . . ?
C18A C19A H19B 108.6 . . ?
H19A C19A H19B 107.5 . . ?
C21A C20A C19A 109.8(12) . . ?
C21A C20A H20A 109.7 . . ?
C19A C20A H20A 109.7 . . ?
C21A C20A H20B 109.7 . . ?
C19A C20A H20B 109.7 . . ?
H20A C20A H20B 108.2 . . ?
C25A C21A C22A 112.7(11) . . ?
C25A C21A C20A 110.4(16) . . ?
C22A C21A C20A 109.0(12) . . ?
C25A C21A H21A 108.2 . . ?
C22A C21A H21A 108.2 . . ?
C20A C21A H21A 108.2 . . ?
C23A C22A C24A 106.8(12) . . ?
C23A C22A C21A 106.6(12) . . ?
C24A C22A C21A 112.1(12) . . ?
C23A C22A H22A 110.4 . . ?
C24A C22A H22A 110.4 . . ?
C21A C22A H22A 110.4 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21A C25A C26A 110.9(13) . . ?
C21A C25A H25A 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C21A C25A H25B 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 108.0 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C18A C27A H27A 109.5 . . ?
C18A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C18A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C13A C28A H28A 109.5 . . ?
C13A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C13A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C4A C29A H29A 109.5 . . ?
C4A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C4A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C1B O1B H1BO 109.5 . . ?
O1B C1B C6B 113.4(4) . . ?
O1B C1B C2B 110.9(4) . . ?
C6B C1B C2B 110.0(4) . . ?
O1B C1B H1B 107.4 . . ?
C6B C1B H1B 107.4 . . ?
C2B C1B H1B 107.4 . . ?
C3B C2B C1B 110.1(4) . . ?
C3B C2B H2BA 109.6 . . ?
C1B C2B H2BA 109.6 . . ?
C3B C2B H2BB 109.6 . . ?
C1B C2B H2BB 109.6 . . ?
H2BA C2B H2BB 108.1 . . ?
C2B C3B C4B 114.6(4) . . ?
C2B C3B H3BA 108.6 . . ?
C4B C3B H3BA 108.6 . . ?
C2B C3B H3BB 108.6 . . ?
C4B C3B H3BB 108.6 . . ?
H3BA C3B H3BB 107.6 . . ?
C5B C4B C3B 107.9(4) . . ?
C5B C4B C29B 110.1(4) . . ?
C3B C4B C29B 108.7(4) . . ?
C5B C4B C10B 110.9(4) . . ?
C3B C4B C10B 107.8(3) . . ?
C29B C4B C10B 111.3(4) . . ?
C7B C5B C6B 120.5(5) . . ?
C7B C5B C4B 122.3(5) . . ?
C6B C5B C4B 115.9(4) . . ?
C1B C6B C5B 111.1(4) . . ?
C1B C6B H6BA 109.4 . . ?
C5B C6B H6BA 109.4 . . ?
C1B C6B H6BB 109.4 . . ?
C5B C6B H6BB 109.4 . . ?
H6BA C6B H6BB 108.0 . . ?
C5B C7B C8B 123.5(5) . . ?
C5B C7B H7B 118.2 . . ?
C8B C7B H7B 118.2 . . ?
C7B C8B C9B 113.8(4) . . ?
C7B C8B H8BA 108.8 . . ?
C9B C8B H8BA 108.8 . . ?
C7B C8B H8BB 108.8 . . ?
C9B C8B H8BB 108.8 . . ?
H8BA C8B H8BB 107.7 . . ?
C8B C9B C14B 111.6(4) . . ?
C8B C9B C10B 110.1(3) . . ?
C14B C9B C10B 108.0(3) . . ?
C8B C9B H9B 109.0 . . ?
C14B C9B H9B 109.0 . . ?
C10B C9B H9B 109.0 . . ?
C11B C10B C4B 113.5(4) . . ?
C11B C10B C9B 110.2(4) . . ?
C4B C10B C9B 114.0(3) . . ?
C11B C10B H10B 106.2 . . ?
C4B C10B H10B 106.2 . . ?
C9B C10B H10B 106.2 . . ?
C10B C11B C12B 113.3(4) . . ?
C10B C11B H11C 108.9 . . ?
C12B C11B H11C 108.9 . . ?
C10B C11B H11D 108.9 . . ?
C12B C11B H11D 108.9 . . ?
H11C C11B H11D 107.7 . . ?
C13B C12B C11B 112.0(4) . . ?
C13B C12B H12C 109.2 . . ?
C11B C12B H12C 109.2 . . ?
C13B C12B H12D 109.2 . . ?
C11B C12B H12D 109.2 . . ?
H12C C12B H12D 107.9 . . ?
C12B C13B C28B 111.3(4) . . ?
C12B C13B C14B 106.6(4) . . ?
C28B C13B C14B 112.0(4) . . ?
C12B C13B C17B 117.0(4) . . ?
C28B C13B C17B 109.5(4) . . ?
C14B C13B C17B 100.0(3) . . ?
C15B C14B C9B 118.6(3) . . ?
C15B C14B C13B 104.3(3) . . ?
C9B C14B C13B 115.1(4) . . ?
C15B C14B H14B 105.9 . . ?
C9B C14B H14B 105.9 . . ?
C13B C14B H14B 105.9 . . ?
C14B C15B C16B 103.4(3) . . ?
C14B C15B H15C 111.1 . . ?
C16B C15B H15C 111.1 . . ?
C14B C15B H15D 111.1 . . ?
C16B C15B H15D 111.1 . . ?
H15C C15B H15D 109.0 . . ?
C17B C16B C15B 107.2(4) . . ?
C17B C16B H16C 110.3 . . ?
C15B C16B H16C 110.3 . . ?
C17B C16B H16D 110.3 . . ?
C15B C16B H16D 110.3 . . ?
H16C C16B H16D 108.5 . . ?
C18B C17B C16B 112.7(4) . . ?
C18B C17B C13B 119.5(4) . . ?
C16B C17B C13B 103.0(3) . . ?
C18B C17B H17B 107.0 . . ?
C16B C17B H17B 107.0 . . ?
C13B C17B H17B 107.0 . . ?
C17B C18B C27B 112.9(5) . . ?
C17B C18B C19B 110.5(6) . . ?
C27B C18B C19B 110.3(7) . . ?
C17B C18B H18B 107.6 . . ?
C27B C18B H18B 107.6 . . ?
C19B C18B H18B 107.6 . . ?
C20B C19B C18B 115.5(9) . . ?
C20B C19B H19C 108.4 . . ?
C18B C19B H19C 108.4 . . ?
C20B C19B H19D 108.4 . . ?
C18B C19B H19D 108.4 . . ?
H19C C19B H19D 107.5 . . ?
C21B C20B C19B 116.0(9) . . ?
C21B C20B H20C 108.3 . . ?
C19B C20B H20C 108.3 . . ?
C21B C20B H20D 108.3 . . ?
C19B C20B H20D 108.3 . . ?
H20C C20B H20D 107.4 . . ?
C22B C21B C20B 107.1(8) . . ?
C22B C21B C25B 113.4(7) . . ?
C20B C21B C25B 109.0(9) . . ?
C22B C21B H21B 109.1 . . ?
C20B C21B H21B 109.1 . . ?
C25B C21B H21B 109.1 . . ?
C21B C22B C23B 110.3(8) . . ?
C21B C22B C24B 110.5(8) . . ?
C23B C22B C24B 102.0(8) . . ?
C21B C22B H22B 111.2 . . ?
C23B C22B H22B 111.2 . . ?
C24B C22B H22B 111.2 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21B C25B C26B 105.9(9) . . ?
C21B C25B H25C 110.5 . . ?
C26B C25B H25C 110.6 . . ?
C21B C25B H25D 110.5 . . ?
C26B C25B H25D 110.5 . . ?
H25C C25B H25D 108.7 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C18B C27B H27D 109.5 . . ?
C18B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C18B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C13B C28B H28D 109.5 . . ?
C13B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C13B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C4B C29B H29D 109.5 . . ?
C4B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C4B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C1C O1C H1CO 109.5 . . ?
O1C C1C C6C 111.6(4) . . ?
O1C C1C C2C 107.9(4) . . ?
C6C C1C C2C 109.3(4) . . ?
O1C C1C H1C 109.4 . . ?
C6C C1C H1C 109.4 . . ?
C2C C1C H1C 109.4 . . ?
C3C C2C C1C 110.1(4) . . ?
C3C C2C H2CA 109.6 . . ?
C1C C2C H2CA 109.6 . . ?
C3C C2C H2CB 109.6 . . ?
C1C C2C H2CB 109.6 . . ?
H2CA C2C H2CB 108.2 . . ?
C2C C3C C4C 116.5(4) . . ?
C2C C3C H3CA 108.2 . . ?
C4C C3C H3CA 108.2 . . ?
C2C C3C H3CB 108.2 . . ?
C4C C3C H3CB 108.2 . . ?
H3CA C3C H3CB 107.3 . . ?
C5C C4C C29C 108.5(4) . . ?
C5C C4C C3C 107.4(4) . . ?
C29C C4C C3C 109.9(4) . . ?
C5C C4C C10C 109.8(4) . . ?
C29C C4C C10C 112.2(4) . . ?
C3C C4C C10C 108.9(3) . . ?
C7C C5C C4C 124.2(4) . . ?
C7C C5C C6C 118.6(4) . . ?
C4C C5C C6C 117.2(4) . . ?
C1C C6C C5C 110.9(4) . . ?
C1C C6C H6CA 109.4 . . ?
C5C C6C H6CA 109.4 . . ?
C1C C6C H6CB 109.4 . . ?
C5C C6C H6CB 109.4 . . ?
H6CA C6C H6CB 108.0 . . ?
C5C C7C C8C 123.9(4) . . ?
C5C C7C H7C 118.0 . . ?
C8C C7C H7C 118.0 . . ?
C7C C8C C9C 113.6(4) . . ?
C7C C8C H8CA 108.9 . . ?
C9C C8C H8CA 108.9 . . ?
C7C C8C H8CB 108.9 . . ?
C9C C8C H8CB 108.9 . . ?
H8CA C8C H8CB 107.7 . . ?
C14C C9C C10C 108.8(4) . . ?
C14C C9C C8C 110.1(4) . . ?
C10C C9C C8C 111.0(4) . . ?
C14C C9C H9C 109.0 . . ?
C10C C9C H9C 109.0 . . ?
C8C C9C H9C 109.0 . . ?
C9C C10C C11C 110.9(4) . . ?
C9C C10C C4C 113.1(4) . . ?
C11C C10C C4C 113.0(4) . . ?
C9C C10C H10C 106.4 . . ?
C11C C10C H10C 106.4 . . ?
C4C C10C H10C 106.4 . . ?
C12C C11C C10C 113.6(4) . . ?
C12C C11C H11E 108.8 . . ?
C10C C11C H11E 108.8 . . ?
C12C C11C H11F 108.8 . . ?
C10C C11C H11F 108.8 . . ?
H11E C11C H11F 107.7 . . ?
C11C C12C C13C 112.0(4) . . ?
C11C C12C H12E 109.2 . . ?
C13C C12C H12E 109.2 . . ?
C11C C12C H12F 109.2 . . ?
C13C C12C H12F 109.2 . . ?
H12E C12C H12F 107.9 . . ?
C28C C13C C14C 112.7(4) . . ?
C28C C13C C12C 109.8(4) . . ?
C14C C13C C12C 106.2(4) . . ?
C28C C13C C17C 110.9(5) . . ?
C14C C13C C17C 100.5(4) . . ?
C12C C13C C17C 116.4(4) . . ?
C15C C14C C9C 118.9(4) . . ?
C15C C14C C13C 104.1(4) . . ?
C9C C14C C13C 116.0(4) . . ?
C15C C14C H14C 105.6 . . ?
C9C C14C H14C 105.6 . . ?
C13C C14C H14C 105.6 . . ?
C14C C15C C16C 103.5(4) . . ?
C14C C15C H15E 111.1 . . ?
C16C C15C H15E 111.1 . . ?
C14C C15C H15F 111.1 . . ?
C16C C15C H15F 111.1 . . ?
H15E C15C H15F 109.0 . . ?
C15C C16C C17C 107.6(5) . . ?
C15C C16C H16E 110.2 . . ?
C17C C16C H16E 110.2 . . ?
C15C C16C H16F 110.2 . . ?
C17C C16C H16F 110.2 . . ?
H16E C16C H16F 108.5 . . ?
C18C C17C C13C 121.1(6) . . ?
C18C C17C C16C 112.1(5) . . ?
C13C C17C C16C 102.4(4) . . ?
C18C C17C H17C 106.8 . . ?
C13C C17C H17C 106.8 . . ?
C16C C17C H17C 106.8 . . ?
C17C C18C C27C 113.0(7) . . ?
C17C C18C C19C 110.3(10) . . ?
C27C C18C C19C 108.7(13) . . ?
C17C C18C H18C 108.3 . . ?
C27C C18C H18C 108.3 . . ?
C19C C18C H18C 108.3 . . ?
C20C C19C C18C 121.8(16) . . ?
C20C C19C H19E 106.9 . . ?
C18C C19C H19E 106.9 . . ?
C20C C19C H19F 106.9 . . ?
C18C C19C H19F 106.9 . . ?
H19E C19C H19F 106.7 . . ?
C21C C20C C19C 112.4(12) . . ?
C21C C20C H20E 109.1 . . ?
C19C C20C H20E 109.1 . . ?
C21C C20C H20F 109.1 . . ?
C19C C20C H20F 109.1 . . ?
H20E C20C H20F 107.9 . . ?
C20C C21C C25C 112.4(16) . . ?
C20C C21C C22C 113.2(11) . . ?
C25C C21C C22C 111.1(9) . . ?
C20C C21C H21C 106.5 . . ?
C25C C21C H21C 106.5 . . ?
C22C C21C H21C 106.5 . . ?
C24C C22C C21C 112.6(11) . . ?
C24C C22C C23C 104.6(11) . . ?
C21C C22C C23C 105.4(10) . . ?
C24C C22C H22C 111.3 . . ?
C21C C22C H22C 111.3 . . ?
C23C C22C H22C 111.3 . . ?
C22C C23C H23G 109.5 . . ?
C22C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C22C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C22C C24C H24G 109.5 . . ?
C22C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C22C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C21C C25C C26C 107.4(11) . . ?
C21C C25C H25E 110.2 . . ?
C26C C25C H25E 110.2 . . ?
C21C C25C H25F 110.2 . . ?
C26C C25C H25F 110.2 . . ?
H25E C25C H25F 108.5 . . ?
C25C C26C H26G 109.5 . . ?
C25C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C25C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C18C C27C H27G 109.5 . . ?
C18C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C18C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C13C C28C H28G 109.5 . . ?
C13C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C13C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C4C C29C H29G 109.5 . . ?
C4C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C4C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C1D O1D H1DO 109.5 . . ?
O1D C1D C2D 107.0(4) . . ?
O1D C1D C6D 110.7(4) . . ?
C2D C1D C6D 110.7(4) . . ?
O1D C1D H1D 109.5 . . ?
C2D C1D H1D 109.5 . . ?
C6D C1D H1D 109.5 . . ?
C1D C2D C3D 110.4(4) . . ?
C1D C2D H2DA 109.6 . . ?
C3D C2D H2DA 109.6 . . ?
C1D C2D H2DB 109.6 . . ?
C3D C2D H2DB 109.6 . . ?
H2DA C2D H2DB 108.1 . . ?
C2D C3D C4D 113.5(4) . . ?
C2D C3D H3DA 108.9 . . ?
C4D C3D H3DA 108.9 . . ?
C2D C3D H3DB 108.9 . . ?
C4D C3D H3DB 108.9 . . ?
H3DA C3D H3DB 107.7 . . ?
C5D C4D C29D 109.1(4) . . ?
C5D C4D C10D 110.0(4) . . ?
C29D C4D C10D 112.1(4) . . ?
C5D C4D C3D 108.5(4) . . ?
C29D C4D C3D 108.6(4) . . ?
C10D C4D C3D 108.5(4) . . ?
C7D C5D C6D 120.9(5) . . ?
C7D C5D C4D 122.9(5) . . ?
C6D C5D C4D 116.2(4) . . ?
C5D C6D C1D 112.7(4) . . ?
C5D C6D H6DA 109.1 . . ?
C1D C6D H6DA 109.1 . . ?
C5D C6D H6DB 109.1 . . ?
C1D C6D H6DB 109.1 . . ?
H6DA C6D H6DB 107.8 . . ?
C5D C7D C8D 125.4(5) . . ?
C5D C7D H7D 117.3 . . ?
C8D C7D H7D 117.3 . . ?
C7D C8D C9D 112.9(4) . . ?
C7D C8D H8DA 109.0 . . ?
C9D C8D H8DA 109.0 . . ?
C7D C8D H8DB 109.0 . . ?
C9D C8D H8DB 109.0 . . ?
H8DA C8D H8DB 107.8 . . ?
C14D C9D C8D 110.9(4) . . ?
C14D C9D C10D 109.7(4) . . ?
C8D C9D C10D 109.8(4) . . ?
C14D C9D H9D 108.8 . . ?
C8D C9D H9D 108.8 . . ?
C10D C9D H9D 108.8 . . ?
C11D C10D C9D 110.8(4) . . ?
C11D C10D C4D 113.1(4) . . ?
C9D C10D C4D 112.4(4) . . ?
C11D C10D H10D 106.7 . . ?
C9D C10D H10D 106.7 . . ?
C4D C10D H10D 106.7 . . ?
C12D C11D C10D 113.3(5) . . ?
C12D C11D H11G 108.9 . . ?
C10D C11D H11G 108.9 . . ?
C12D C11D H11H 108.9 . . ?
C10D C11D H11H 108.9 . . ?
H11G C11D H11H 107.7 . . ?
C11D C12D C13D 113.0(5) . . ?
C11D C12D H12G 109.0 . . ?
C13D C12D H12G 109.0 . . ?
C11D C12D H12H 109.0 . . ?
C13D C12D H12H 109.0 . . ?
H12G C12D H12H 107.8 . . ?
C14D C13D C28D 112.4(5) . . ?
C14D C13D C12D 106.3(5) . . ?
C28D C13D C12D 110.3(6) . . ?
C14D C13D C17D 101.3(5) . . ?
C28D C13D C17D 109.1(5) . . ?
C12D C13D C17D 117.1(5) . . ?
C9D C14D C13D 116.1(5) . . ?
C9D C14D C15D 118.7(5) . . ?
C13D C14D C15D 104.1(5) . . ?
C9D C14D H14D 105.6 . . ?
C13D C14D H14D 105.6 . . ?
C15D C14D H14D 105.6 . . ?
C14D C15D C16D 105.6(5) . . ?
C14D C15D H15G 110.6 . . ?
C16D C15D H15G 110.6 . . ?
C14D C15D H15H 110.6 . . ?
C16D C15D H15H 110.6 . . ?
H15G C15D H15H 108.8 . . ?
C15D C16D C17D 105.4(6) . . ?
C15D C16D H16G 110.7 . . ?
C17D C16D H16G 110.7 . . ?
C15D C16D H16H 110.7 . . ?
C17D C16D H16H 110.7 . . ?
H16G C16D H16H 108.8 . . ?
C18D C17D C13D 123.7(7) . . ?
C18D C17D C16D 112.3(6) . . ?
C13D C17D C16D 101.5(5) . . ?
C18D C17D H17D 106.0 . . ?
C13D C17D H17D 106.0 . . ?
C16D C17D H17D 106.0 . . ?
C17D C18D C27D 113.7(7) . . ?
C17D C18D C19D 113.0(12) . . ?
C27D C18D C19D 107.9(13) . . ?
C17D C18D H18D 107.3 . . ?
C27D C18D H18D 107.3 . . ?
C19D C18D H18D 107.3 . . ?
C20D C19D C18D 114.5(15) . . ?
C20D C19D H19G 108.6 . . ?
C18D C19D H19G 108.6 . . ?
C20D C19D H19H 108.6 . . ?
C18D C19D H19H 108.6 . . ?
H19G C19D H19H 107.6 . . ?
C19D C20D C21D 111.0(11) . . ?
C19D C20D H20G 109.4 . . ?
C21D C20D H20G 109.4 . . ?
C19D C20D H20H 109.4 . . ?
C21D C20D H20H 109.4 . . ?
H20G C20D H20H 108.0 . . ?
C22D C21D C25D 116.5(11) . . ?
C22D C21D C20D 114.0(11) . . ?
C25D C21D C20D 118.7(14) . . ?
C22D C21D H21D 101.1 . . ?
C25D C21D H21D 101.1 . . ?
C20D C21D H21D 101.1 . . ?
C23D C22D C21D 114.4(11) . . ?
C23D C22D C24D 110.8(11) . . ?
C21D C22D C24D 114.4(13) . . ?
C23D C22D H22D 105.4 . . ?
C21D C22D H22D 105.4 . . ?
C24D C22D H22D 105.4 . . ?
C22D C23D H23J 109.5 . . ?
C22D C23D H23K 109.5 . . ?
H23J C23D H23K 109.5 . . ?
C22D C23D H23L 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C22D C24D H24J 109.5 . . ?
C22D C24D H24K 109.5 . . ?
H24J C24D H24K 109.5 . . ?
C22D C24D H24L 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C21D C25D C26D 104.1(11) . . ?
C21D C25D H25G 110.9 . . ?
C26D C25D H25G 110.9 . . ?
C21D C25D H25H 110.9 . . ?
C26D C25D H25H 110.9 . . ?
H25G C25D H25H 109.0 . . ?
C25D C26D H26J 109.5 . . ?
C25D C26D H26K 109.5 . . ?
H26J C26D H26K 109.5 . . ?
C25D C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
C18D C27D H27J 109.5 . . ?
C18D C27D H27K 109.5 . . ?
H27J C27D H27K 109.5 . . ?
C18D C27D H27L 109.5 . . ?
H27J C27D H27L 109.5 . . ?
H27K C27D H27L 109.5 . . ?
C13D C28D H28J 109.5 . . ?
C13D C28D H28K 109.5 . . ?
H28J C28D H28K 109.5 . . ?
C13D C28D H28L 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
C4D C29D H29J 109.5 . . ?
C4D C29D H29K 109.5 . . ?
H29J C29D H29K 109.5 . . ?
C4D C29D H29L 109.5 . . ?
H29J C29D H29L 109.5 . . ?
H29K C29D H29L 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 1.238(5) . ?
O2 C1 1.306(6) . ?
O2 H2 0.8400 . ?
O3 C4 1.381(5) . ?
O3 H3A 0.8400 . ?
O4 C5 1.356(5) . ?
O4 H4O 0.8400 . ?
O5 C6 1.373(5) . ?
O5 H5O 0.8400 . ?
C1 C2 1.464(6) . ?
C2 C3 1.390(6) . ?
C2 C7 1.401(6) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(6) . ?
C5 C6 1.397(6) . ?
C6 C7 1.388(6) . ?
C7 H7 0.9500 . ?
O1A C1A 1.430(6) . ?
O1A H1AO 0.8400 . ?
C1A C6A 1.515(7) . ?
C1A C2A 1.517(7) . ?
C1A H1A 1.0000 . ?
C2A C3A 1.549(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.558(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C29A 1.536(7) . ?
C4A C10A 1.536(7) . ?
C4A C5A 1.538(7) . ?
C5A C7A 1.313(8) . ?
C5A C6A 1.495(7) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.492(8) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.528(8) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C14A 1.522(8) . ?
C9A C10A 1.542(7) . ?
C9A H9A 1.0000 . ?
C10A C11A 1.541(8) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.542(9) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.514(10) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C28A 1.523(11) . ?
C13A C14A 1.536(8) . ?
C13A C17A 1.550(10) . ?
C14A C15A 1.539(9) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.511(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.539(11) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.577(14) . ?
C17A H17A 1.0000 . ?
C18A C27A 1.494(18) . ?
C18A C19A 1.56(3) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.526(13) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.519(13) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C25A 1.492(12) . ?
C21A C22A 1.516(13) . ?
C21A H21A 1.0000 . ?
C22A C23A 1.491(13) . ?
C22A C24A 1.503(13) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.503(14) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
O1B C1B 1.447(5) . ?
O1B H1BO 0.8400 . ?
C1B C6B 1.501(6) . ?
C1B C2B 1.533(7) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.524(7) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.536(6) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.523(7) . ?
C4B C29B 1.539(7) . ?
C4B C10B 1.557(6) . ?
C5B C7B 1.346(8) . ?
C5B C6B 1.509(7) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.504(7) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.525(6) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C14B 1.533(6) . ?
C9B C10B 1.558(6) . ?
C9B H9B 1.0000 . ?
C10B C11B 1.527(6) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.543(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.533(6) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C28B 1.534(6) . ?
C13B C14B 1.543(6) . ?
C13B C17B 1.559(6) . ?
C14B C15B 1.529(6) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.555(6) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.551(6) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.532(6) . ?
C17B H17B 1.0000 . ?
C18B C27B 1.542(8) . ?
C18B C19B 1.581(13) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.501(11) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.490(10) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.463(9) . ?
C21B C25B 1.504(10) . ?
C21B H21B 1.0000 . ?
C22B C23B 1.534(10) . ?
C22B C24B 1.538(11) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.524(11) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
O1C C1C 1.437(6) . ?
O1C H1CO 0.8400 . ?
C1C C6C 1.523(6) . ?
C1C C2C 1.527(7) . ?
C1C H1C 1.0000 . ?
C2C C3C 1.520(6) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.547(6) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C C5C 1.525(6) . ?
C4C C29C 1.541(6) . ?
C4C C10C 1.555(6) . ?
C5C C7C 1.335(6) . ?
C5C C6C 1.531(6) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C C8C 1.499(7) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.538(6) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C C14C 1.521(6) . ?
C9C C10C 1.530(6) . ?
C9C H9C 1.0000 . ?
C10C C11C 1.540(6) . ?
C10C H10C 1.0000 . ?
C11C C12C 1.529(7) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C13C 1.546(7) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C28C 1.532(7) . ?
C13C C14C 1.545(7) . ?
C13C C17C 1.551(8) . ?
C14C C15C 1.510(7) . ?
C14C H14C 1.0000 . ?
C15C C16C 1.541(8) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C C17C 1.564(8) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C C18C 1.509(9) . ?
C17C H17C 1.0000 . ?
C18C C27C 1.544(12) . ?
C18C C19C 1.59(2) . ?
C18C H18C 1.0000 . ?
C19C C20C 1.530(12) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.498(12) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C25C 1.499(12) . ?
C21C C22C 1.517(11) . ?
C21C H21C 1.0000 . ?
C22C C24C 1.487(12) . ?
C22C C23C 1.522(12) . ?
C22C H22C 1.0000 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C C26C 1.507(13) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
O1D C1D 1.430(6) . ?
O1D H1DO 0.8400 . ?
C1D C2D 1.506(7) . ?
C1D C6D 1.535(7) . ?
C1D H1D 1.0000 . ?
C2D C3D 1.541(7) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.557(6) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D C5D 1.527(6) . ?
C4D C29D 1.528(7) . ?
C4D C10D 1.556(6) . ?
C5D C7D 1.319(7) . ?
C5D C6D 1.517(7) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C8D 1.503(7) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.528(7) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D C14D 1.513(7) . ?
C9D C10D 1.544(7) . ?
C9D H9D 1.0000 . ?
C10D C11D 1.539(8) . ?
C10D H10D 1.0000 . ?
C11D C12D 1.502(9) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D C13D 1.533(8) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.522(8) . ?
C13D C28D 1.529(10) . ?
C13D C17D 1.558(9) . ?
C14D C15D 1.528(8) . ?
C14D H14D 1.0000 . ?
C15D C16D 1.537(10) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C16D C17D 1.616(10) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C17D C18D 1.493(11) . ?
C17D H17D 1.0000 . ?
C18D C27D 1.505(13) . ?
C18D C19D 1.534(19) . ?
C18D H18D 1.0000 . ?
C19D C20D 1.509(13) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D C21D 1.533(12) . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
C21D C22D 1.457(12) . ?
C21D C25D 1.498(12) . ?
C21D H21D 1.0000 . ?
C22D C23D 1.457(11) . ?
C22D C24D 1.487(12) . ?
C22D H22D 1.0000 . ?
C23D H23J 0.9800 . ?
C23D H23K 0.9800 . ?
C23D H23L 0.9800 . ?
C24D H24J 0.9800 . ?
C24D H24K 0.9800 . ?
C24D H24L 0.9800 . ?
C25D C26D 1.520(13) . ?
C25D H25G 0.9900 . ?
C25D H25H 0.9900 . ?
C26D H26J 0.9800 . ?
C26D H26K 0.9800 . ?
C26D H26L 0.9800 . ?
C27D H27J 0.9800 . ?
C27D H27K 0.9800 . ?
C27D H27L 0.9800 . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
C29D H29J 0.9800 . ?
C29D H29K 0.9800 . ?
C29D H29L 0.9800 . ?
