# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_023tb138_0m_ab
_database_code_depnum_ccdc_archive 'CCDC 2000520'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;University of Barcelona
Spain
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_mo_023tb138_0m_ab   
;
PROBLEM: NonSolvent Resd 3  C   Ueq(max) / Ueq(min) Range   
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C29 H50 O), C7 H8 O, H2 O'
_chemical_formula_sum            'C123 H210 O6'
_chemical_formula_weight         1784.90

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 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'

_cell_length_a                   7.597(3)
_cell_length_b                   9.730(4)
_cell_length_c                   37.763(14)
_cell_angle_alpha                84.846(9)
_cell_angle_beta                 86.089(8)
_cell_angle_gamma                88.219(9)
_cell_volume                     2772.8(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.18

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5118
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43250
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         26.879
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             20328
_reflns_number_gt                13964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.767
_reflns_Friedel_fraction_full    0.846

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         20328
_refine_ls_number_parameters     992
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5909(3) 0.40367(18) 0.46926(5) 0.0309(5) Uani 1 1 d . . . . .
H1O H 0.673669 0.436890 0.455576 0.037 Uiso 1 1 calc R U . . .
C1 C 0.6080(4) 0.2589(3) 0.47251(8) 0.0277(3) Uani 1 1 d . . . . .
H1AA H 0.685051 0.228605 0.491990 0.033 Uiso 1 1 calc R U . . .
H1BA H 0.663016 0.226849 0.450091 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4283(4) 0.1969(3) 0.48041(8) 0.0277(3) Uani 1 1 d . . . . .
C3 C 0.2824(4) 0.2533(3) 0.46508(8) 0.0277(3) Uani 1 1 d . . . . .
H3 H 0.294390 0.335555 0.449643 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1170(4) 0.1956(3) 0.47104(8) 0.0277(3) Uani 1 1 d . . . . .
H4 H 0.018346 0.237075 0.459699 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0982(4) 0.0750(3) 0.49411(7) 0.0277(3) Uani 1 1 d . . . . .
H5 H -0.014191 0.034946 0.499140 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2442(4) 0.0157(3) 0.50931(8) 0.0277(3) Uani 1 1 d . . . . .
H6 H 0.231867 -0.068318 0.524044 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4104(4) 0.0744(3) 0.50390(7) 0.0277(3) Uani 1 1 d . . . . .
H7 H 0.508690 0.033760 0.515547 0.033 Uiso 1 1 calc R U . . .
O1A O 0.8348(3) 0.8248(2) 0.52825(5) 0.0298(5) Uani 1 1 d . . . . .
H1AO H 0.751924 0.808890 0.515678 0.036 Uiso 1 1 calc R U . . .
C1A C 0.7943(4) 0.7690(3) 0.56439(8) 0.0306(8) Uani 1 1 d . . . . .
H1A H 0.770818 0.668422 0.564483 0.037 Uiso 1 1 calc R U . . .
C2A C 0.6344(4) 0.8400(3) 0.58097(7) 0.0280(7) Uani 1 1 d . . . . .
H2A H 0.529545 0.820992 0.568166 0.034 Uiso 1 1 calc R U . . .
H2B H 0.651130 0.941033 0.578409 0.034 Uiso 1 1 calc R U . . .
C3A C 0.6016(4) 0.7913(3) 0.62060(7) 0.0250(7) Uani 1 1 d . . . . .
C4A C 0.7555(4) 0.7927(3) 0.64334(8) 0.0258(7) Uani 1 1 d . . . . .
C5A C 0.9199(4) 0.7279(3) 0.62423(8) 0.0313(7) Uani 1 1 d . . . . .
H5A H 1.025012 0.744653 0.637213 0.038 Uiso 1 1 calc R U . . .
H5B H 0.905853 0.626797 0.625145 0.038 Uiso 1 1 calc R U . . .
C6A C 0.9522(4) 0.7856(3) 0.58495(7) 0.0265(7) Uani 1 1 d . . . . .
H6A H 0.979925 0.884633 0.583954 0.032 Uiso 1 1 calc R U . . .
H6B H 1.054964 0.736407 0.573926 0.032 Uiso 1 1 calc R U . . .
C7A C 0.4377(4) 0.7598(3) 0.63382(8) 0.0279(7) Uani 1 1 d . . . . .
H7A H 0.345277 0.770493 0.618006 0.034 Uiso 1 1 calc R U . . .
C8A C 0.3909(4) 0.7089(3) 0.67189(7) 0.0231(7) Uani 1 1 d . . . . .
H8A H 0.368141 0.608915 0.673161 0.028 Uiso 1 1 calc R U . . .
H8B H 0.280473 0.756400 0.680110 0.028 Uiso 1 1 calc R U . . .
C9A C 0.5351(4) 0.7325(3) 0.69723(7) 0.0216(7) Uani 1 1 d . . . . .
H9A H 0.527665 0.830930 0.703000 0.026 Uiso 1 1 calc R U . . .
C10A C 0.7197(4) 0.7027(3) 0.67970(7) 0.0208(6) Uani 1 1 d . . . . .
H10A H 0.719159 0.604814 0.673601 0.025 Uiso 1 1 calc R U . . .
C11A C 0.5103(4) 0.6379(3) 0.73218(7) 0.0229(7) Uani 1 1 d . . . . .
H11A H 0.529060 0.541588 0.725153 0.027 Uiso 1 1 calc R U . . .
C12A C 0.6463(4) 0.6550(3) 0.75947(8) 0.0231(7) Uani 1 1 d . . . . .
C13A C 0.8300(4) 0.6178(3) 0.74119(8) 0.0299(7) Uani 1 1 d . . . . .
H13A H 0.924201 0.633560 0.757123 0.036 Uiso 1 1 calc R U . . .
H13B H 0.834765 0.519103 0.736656 0.036 Uiso 1 1 calc R U . . .
C14A C 0.8598(4) 0.7078(3) 0.70583(8) 0.0329(8) Uani 1 1 d . . . . .
H14A H 0.870014 0.804770 0.711255 0.039 Uiso 1 1 calc R U . . .
H14B H 0.974096 0.679248 0.694148 0.039 Uiso 1 1 calc R U . . .
C15A C 0.3302(4) 0.6389(3) 0.75351(7) 0.0242(7) Uani 1 1 d . . . . .
H15A H 0.243667 0.584083 0.742715 0.029 Uiso 1 1 calc R U . . .
H15B H 0.282600 0.734168 0.755009 0.029 Uiso 1 1 calc R U . . .
C16A C 0.3764(4) 0.5698(3) 0.79155(8) 0.0307(8) Uani 1 1 d . . . . .
H16A H 0.334860 0.630066 0.810350 0.037 Uiso 1 1 calc R U . . .
H16B H 0.319072 0.479534 0.796590 0.037 Uiso 1 1 calc R U . . .
C17A C 0.5783(4) 0.5507(3) 0.79048(8) 0.0315(7) Uani 1 1 d . U . . .
H17A H 0.606270 0.456442 0.782724 0.038 Uiso 1 1 calc R U . . .
C18A C 0.6501(6) 0.5534(5) 0.82771(10) 0.0697(4) Uani 1 1 d . U . . .
H18A H 0.612476 0.643319 0.837122 0.084 Uiso 1 1 calc R U . . .
C19A C 0.5756(7) 0.4357(4) 0.85429(10) 0.0697(4) Uani 1 1 d . . . . .
H19A H 0.448106 0.427595 0.851142 0.084 Uiso 1 1 calc R U . . .
H19B H 0.635019 0.347472 0.848727 0.084 Uiso 1 1 calc R U . . .
C20A C 0.6005(6) 0.4589(4) 0.89342(10) 0.0697(4) Uani 1 1 d . . . . .
H20A H 0.726198 0.479251 0.895342 0.084 Uiso 1 1 calc R U . . .
H20B H 0.530620 0.542564 0.899145 0.084 Uiso 1 1 calc R U . . .
C21A C 0.5519(6) 0.3460(5) 0.92128(10) 0.0697(4) Uani 1 1 d . . . . .
H21A H 0.646224 0.273611 0.917710 0.084 Uiso 1 1 calc R U . . .
C22A C 0.3807(6) 0.2701(5) 0.91845(11) 0.0697(4) Uani 1 1 d . . . . .
H22A H 0.385598 0.235386 0.894263 0.084 Uiso 1 1 calc R U . . .
C23A C 0.2237(6) 0.3672(4) 0.92114(10) 0.0697(4) Uani 1 1 d . . . . .
H23A H 0.241489 0.447487 0.903805 0.105 Uiso 1 1 calc R U . . .
H23B H 0.117424 0.319666 0.916144 0.105 Uiso 1 1 calc R U . . .
H23C H 0.209637 0.397636 0.945236 0.105 Uiso 1 1 calc R U . . .
C24A C 0.3502(6) 0.1500(4) 0.94489(10) 0.0697(4) Uani 1 1 d . . . . .
H24A H 0.239772 0.106715 0.940606 0.105 Uiso 1 1 calc R U . . .
H24B H 0.342270 0.180886 0.968959 0.105 Uiso 1 1 calc R U . . .
H24C H 0.448376 0.082967 0.942606 0.105 Uiso 1 1 calc R U . . .
C25A C 0.5762(6) 0.3878(5) 0.96019(10) 0.0697(4) Uani 1 1 d . . . . .
H25A H 0.486185 0.459995 0.965594 0.084 Uiso 1 1 calc R U . . .
H25B H 0.551511 0.306177 0.977222 0.084 Uiso 1 1 calc R U . . .
C26A C 0.7444(6) 0.4372(4) 0.96646(10) 0.0697(4) Uani 1 1 d . . . . .
H26A H 0.744513 0.459778 0.991232 0.084 Uiso 1 1 calc R U . . .
H26B H 0.835044 0.365741 0.962076 0.084 Uiso 1 1 calc R U . . .
H26C H 0.769506 0.520059 0.950410 0.084 Uiso 1 1 calc R U . . .
C27A C 0.7899(5) 0.9427(3) 0.64974(8) 0.0388(9) Uani 1 1 d . . . . .
H27A H 0.797025 0.999338 0.626906 0.058 Uiso 1 1 calc R U . . .
H27B H 0.901468 0.946754 0.661166 0.058 Uiso 1 1 calc R U . . .
H27C H 0.693333 0.977872 0.665249 0.058 Uiso 1 1 calc R U . . .
C28A C 0.6417(5) 0.8019(3) 0.77180(8) 0.0341(8) Uani 1 1 d . . . . .
H28A H 0.661892 0.869016 0.751069 0.051 Uiso 1 1 calc R U . . .
H28B H 0.734214 0.809204 0.788350 0.051 Uiso 1 1 calc R U . . .
H28C H 0.526247 0.820928 0.783801 0.051 Uiso 1 1 calc R U . . .
C29A C 0.8558(5) 0.5428(3) 0.82621(8) 0.0451(8) Uani 1 1 d . U . . .
H29A H 0.896623 0.462962 0.813527 0.068 Uiso 1 1 calc R U . . .
H29B H 0.895185 0.531602 0.850505 0.068 Uiso 1 1 calc R U . . .
H29C H 0.904716 0.627067 0.813671 0.068 Uiso 1 1 calc R U . . .
O1B O 0.3731(3) 0.55406(18) 0.50967(5) 0.0290(5) Uani 1 1 d . . . . .
H1BO H 0.433039 0.495089 0.498805 0.035 Uiso 1 1 calc DR U . . .
C1B C 0.3426(4) 0.5042(3) 0.54616(8) 0.0270(3) Uani 1 1 d . . . . .
H1B H 0.333292 0.585736 0.560579 0.032 Uiso 1 1 calc R U . . .
C2B C 0.4922(4) 0.4088(3) 0.56000(7) 0.0270(3) Uani 1 1 d . . . . .
H2C H 0.605458 0.457172 0.555892 0.032 Uiso 1 1 calc R U . . .
H2D H 0.501409 0.325500 0.546689 0.032 Uiso 1 1 calc R U . . .
C3B C 0.4582(4) 0.3655(3) 0.60017(8) 0.0270(3) Uani 1 1 d . . . . .
C4B C 0.2755(4) 0.3026(3) 0.61115(8) 0.0270(3) Uani 1 1 d . . . . .
C5B C 0.1301(4) 0.3880(3) 0.59237(7) 0.0270(3) Uani 1 1 d . . . . .
H5C H 0.019982 0.335224 0.595570 0.032 Uiso 1 1 calc R U . . .
H5D H 0.108207 0.474037 0.604310 0.032 Uiso 1 1 calc R U . . .
C6B C 0.1693(4) 0.4264(3) 0.55285(8) 0.0270(3) Uani 1 1 d . . . . .
H6C H 0.071413 0.485137 0.543404 0.032 Uiso 1 1 calc R U . . .
H6D H 0.177956 0.341612 0.540109 0.032 Uiso 1 1 calc R U . . .
C7B C 0.5910(5) 0.3462(4) 0.62123(9) 0.0438(9) Uani 1 1 d . . . . .
H7B H 0.707661 0.356385 0.610765 0.053 Uiso 1 1 calc R U . . .
C8B C 0.5675(4) 0.3093(3) 0.66038(8) 0.0269(7) Uani 1 1 d . . . . .
H8C H 0.572975 0.394712 0.672632 0.032 Uiso 1 1 calc R U . . .
H8D H 0.667643 0.248186 0.667715 0.032 Uiso 1 1 calc R U . . .
C9B C 0.3964(4) 0.2378(3) 0.67303(7) 0.0237(7) Uani 1 1 d . . . . .
H9B H 0.408785 0.138588 0.668124 0.028 Uiso 1 1 calc R U . . .
C10B C 0.2444(4) 0.3052(3) 0.65221(7) 0.0188(6) Uani 1 1 d . . . . .
H10B H 0.240697 0.404811 0.656890 0.023 Uiso 1 1 calc R U . . .
C11B C 0.3531(4) 0.2453(3) 0.71226(8) 0.0223(7) Uani 1 1 d . . . . .
H11B H 0.334696 0.345693 0.715503 0.027 Uiso 1 1 calc R U . . .
C12B C 0.1809(4) 0.1767(3) 0.72725(7) 0.0212(6) Uani 1 1 d . . . . .
C13B C 0.0345(4) 0.2517(3) 0.70764(7) 0.0238(7) Uani 1 1 d . . . . .
H13C H 0.027012 0.348913 0.713522 0.029 Uiso 1 1 calc R U . . .
H13D H -0.079309 0.208573 0.715724 0.029 Uiso 1 1 calc R U . . .
C14B C 0.0647(4) 0.2481(3) 0.66674(7) 0.0250(7) Uani 1 1 d . . . . .
H14C H 0.057270 0.151712 0.660659 0.030 Uiso 1 1 calc R U . . .
H14D H -0.030261 0.303126 0.655009 0.030 Uiso 1 1 calc R U . . .
C15B C 0.4929(4) 0.1927(3) 0.73835(8) 0.0281(7) Uani 1 1 d . . . . .
H15C H 0.587151 0.260562 0.738597 0.034 Uiso 1 1 calc R U . . .
H15D H 0.546746 0.103544 0.731951 0.034 Uiso 1 1 calc R U . . .
C16B C 0.3855(4) 0.1754(3) 0.77499(8) 0.0296(7) Uani 1 1 d . . . . .
H16C H 0.404280 0.081059 0.786507 0.036 Uiso 1 1 calc R U . . .
H16D H 0.424065 0.242453 0.790917 0.036 Uiso 1 1 calc R U . . .
C17B C 0.1899(4) 0.2009(3) 0.76816(7) 0.0269(7) Uani 1 1 d . U . . .
H17B H 0.163730 0.301238 0.770339 0.032 Uiso 1 1 calc R U . . .
C18B C 0.0644(5) 0.1199(4) 0.79614(9) 0.0473(3) Uani 1 1 d . U . . .
H18B H 0.096394 0.019619 0.795621 0.057 Uiso 1 1 calc R U . . .
C19B C 0.0948(5) 0.1603(4) 0.83334(9) 0.0473(3) Uani 1 1 d . . . . .
H19C H 0.082949 0.262020 0.832914 0.057 Uiso 1 1 calc R U . . .
H19D H 0.218194 0.134542 0.838446 0.057 Uiso 1 1 calc R U . . .
C20B C -0.0281(5) 0.0966(4) 0.86476(9) 0.0473(3) Uani 1 1 d . . . . .
H20C H 0.008410 0.128572 0.887252 0.057 Uiso 1 1 calc R U . . .
H20D H -0.150356 0.131090 0.861494 0.057 Uiso 1 1 calc R U . . .
C21B C -0.0261(5) -0.0622(4) 0.86819(10) 0.0473(3) Uani 1 1 d . . . . .
H21B H -0.044140 -0.091824 0.844047 0.057 Uiso 1 1 calc R U . . .
C22B C -0.1779(5) -0.1197(4) 0.89336(9) 0.0473(3) Uani 1 1 d . . . . .
H22B H -0.164000 -0.222524 0.894492 0.057 Uiso 1 1 calc R U . . .
C23B C -0.1721(5) -0.0809(4) 0.93170(9) 0.0473(3) Uani 1 1 d . . . . .
H23D H -0.175821 0.019798 0.931818 0.071 Uiso 1 1 calc R U . . .
H23E H -0.062844 -0.118269 0.941635 0.071 Uiso 1 1 calc R U . . .
H23F H -0.273786 -0.119521 0.946176 0.071 Uiso 1 1 calc R U . . .
C24B C -0.3622(5) -0.0846(4) 0.88058(10) 0.0473(3) Uani 1 1 d . . . . .
H24D H -0.394974 0.010870 0.884973 0.071 Uiso 1 1 calc R U . . .
H24E H -0.447673 -0.147169 0.893570 0.071 Uiso 1 1 calc R U . . .
H24F H -0.361912 -0.095064 0.855003 0.071 Uiso 1 1 calc R U . . .
C25B C 0.1556(5) -0.1162(4) 0.87820(10) 0.0473(3) Uani 1 1 d . . . . .
H25C H 0.184421 -0.074163 0.899942 0.057 Uiso 1 1 calc R U . . .
H25D H 0.242919 -0.083715 0.858841 0.057 Uiso 1 1 calc R U . . .
C26B C 0.1786(5) -0.2729(3) 0.88498(9) 0.0473(3) Uani 1 1 d . . . . .
H26D H 0.149470 -0.316639 0.863803 0.071 Uiso 1 1 calc R U . . .
H26E H 0.099752 -0.306268 0.905362 0.071 Uiso 1 1 calc R U . . .
H26F H 0.301158 -0.296234 0.890121 0.071 Uiso 1 1 calc R U . . .
C27B C 0.2785(5) 0.1519(3) 0.59954(8) 0.0341(8) Uani 1 1 d . . . . .
H27D H 0.327486 0.151833 0.574847 0.051 Uiso 1 1 calc R U . . .
H27E H 0.158070 0.117555 0.601359 0.051 Uiso 1 1 calc R U . . .
H27F H 0.351971 0.092081 0.615142 0.051 Uiso 1 1 calc R U . . .
C28B C 0.1846(4) 0.0223(3) 0.72314(8) 0.0286(7) Uani 1 1 d . . . . .
H28D H 0.201481 0.006966 0.697821 0.043 Uiso 1 1 calc R U . . .
H28E H 0.072690 -0.017107 0.733032 0.043 Uiso 1 1 calc R U . . .
H28F H 0.282017 -0.022383 0.735918 0.043 Uiso 1 1 calc R U . . .
C29B C -0.1280(4) 0.1384(3) 0.78806(8) 0.0323(7) Uani 1 1 d . U . . .
H29D H -0.162303 0.236466 0.787554 0.048 Uiso 1 1 calc R U . . .
H29E H -0.201178 0.085775 0.806560 0.048 Uiso 1 1 calc R U . . .
H29F H -0.144804 0.104995 0.764836 0.048 Uiso 1 1 calc R U . . .
O1C O 0.5819(3) 0.77575(18) 0.48443(5) 0.0291(5) Uani 1 1 d . . . . .
H1CO H 0.539759 0.699082 0.492069 0.035 Uiso 1 1 calc DR U . . .
C1C C 0.5921(4) 0.7882(3) 0.44610(7) 0.0251(7) Uani 1 1 d . . . . .
H1C H 0.639077 0.699179 0.437452 0.030 Uiso 1 1 calc R U . . .
C2C C 0.7178(4) 0.9009(3) 0.43295(8) 0.0255(7) Uani 1 1 d . . . . .
H2E H 0.836794 0.873903 0.440716 0.031 Uiso 1 1 calc R U . . .
H2F H 0.679734 0.986187 0.444080 0.031 Uiso 1 1 calc R U . . .
C3C C 0.7290(4) 0.9313(3) 0.39296(8) 0.0244(7) Uani 1 1 d . . . . .
C4C C 0.5527(4) 0.9517(3) 0.37469(8) 0.0265(5) Uani 1 1 d . . . . .
C5C C 0.4273(4) 0.8366(3) 0.39102(7) 0.0265(5) Uani 1 1 d . . . . .
H5E H 0.308270 0.856780 0.382387 0.032 Uiso 1 1 calc R U . . .
H5F H 0.469875 0.747643 0.382330 0.032 Uiso 1 1 calc R U . . .
C6C C 0.4124(4) 0.8209(3) 0.43160(8) 0.0328(8) Uani 1 1 d . . . . .
H6E H 0.363166 0.907447 0.440625 0.039 Uiso 1 1 calc R U . . .
H6F H 0.330801 0.745694 0.440053 0.039 Uiso 1 1 calc R U . . .
C7C C 0.8860(4) 0.9431(3) 0.37418(8) 0.0313(8) Uani 1 1 d . . . . .
H7C H 0.989345 0.929638 0.387010 0.038 Uiso 1 1 calc R U . . .
C8C C 0.9102(4) 0.9758(3) 0.33459(8) 0.0314(8) Uani 1 1 d . . . . .
H8E H 0.956582 0.892043 0.323695 0.038 Uiso 1 1 calc R U . . .
H8F H 0.999866 1.047825 0.329479 0.038 Uiso 1 1 calc R U . . .
C9C C 0.7410(4) 1.0259(3) 0.31692(8) 0.0257(7) Uani 1 1 d . . . . .
H9C H 0.718515 1.124985 0.321310 0.031 Uiso 1 1 calc R U . . .
C10C C 0.5833(4) 0.9424(3) 0.33395(8) 0.0250(7) Uani 1 1 d . . . . .
H10C H 0.615948 0.843539 0.330950 0.030 Uiso 1 1 calc R U . . .
C11C C 0.7570(4) 1.0157(3) 0.27671(8) 0.0300(8) Uani 1 1 d . . . . .
H11C H 0.773355 0.915042 0.273627 0.036 Uiso 1 1 calc R U . . .
C12C C 0.5906(4) 1.0631(3) 0.25656(8) 0.0267(7) Uani 1 1 d . . . . .
C13C C 0.4417(4) 0.9699(3) 0.27370(7) 0.0258(7) Uani 1 1 d . . . . .
H13E H 0.329411 1.000213 0.263226 0.031 Uiso 1 1 calc R U . . .
H13F H 0.468016 0.873819 0.267933 0.031 Uiso 1 1 calc R U . . .
C14C C 0.4184(4) 0.9725(3) 0.31388(8) 0.0296(7) Uani 1 1 d . . . . .
H14F H 0.370705 1.064700 0.319252 0.036 Uiso 1 1 calc R U . . .
H14E H 0.328999 0.904115 0.323136 0.036 Uiso 1 1 calc R U . . .
C15C C 0.9096(4) 1.0855(3) 0.25440(8) 0.0341(8) Uani 1 1 d . . . . .
H15F H 1.021208 1.031780 0.257351 0.041 Uiso 1 1 calc R U . . .
H15E H 0.924979 1.180127 0.261207 0.041 Uiso 1 1 calc R U . . .
C16C C 0.8538(5) 1.0888(3) 0.21539(8) 0.0404(9) Uani 1 1 d . . . . .
H16E H 0.863062 1.183194 0.203326 0.049 Uiso 1 1 calc R U . . .
H16F H 0.930136 1.025235 0.201703 0.049 Uiso 1 1 calc R U . . .
C17C C 0.6614(5) 1.0426(3) 0.21830(8) 0.0352(8) Uani 1 1 d . . . . .
H17C H 0.665241 0.940807 0.216130 0.042 Uiso 1 1 calc R U . . .
C18C C 0.5539(5) 1.1101(3) 0.18692(9) 0.0469(10) Uani 1 1 d . U . . .
H18C H 0.564305 1.212253 0.187015 0.056 Uiso 1 1 calc R U . . .
C19C C 0.6415(7) 1.0708(5) 0.15124(11) 0.0854(16) Uani 1 1 d . U . . .
H19E H 0.762607 1.106792 0.148937 0.102 Uiso 1 1 calc R U . . .
H19F H 0.652700 0.968895 0.152468 0.102 Uiso 1 1 calc R U . . .
C20C C 0.5540(10) 1.1188(7) 0.11793(15) 0.132(3) Uani 1 1 d D . . . .
H20E H 0.628940 1.088066 0.097501 0.159 Uiso 1 1 calc R U . . .
H20F H 0.440552 1.070958 0.118466 0.159 Uiso 1 1 calc R U . . .
C21C C 0.5182(10) 1.2649(7) 0.11105(16) 0.136(3) Uani 1 1 d D . . . .
H21C H 0.480019 1.300657 0.134456 0.163 Uiso 1 1 calc R U . . .
C22C C 0.3803(10) 1.3221(8) 0.08382(18) 0.142(3) Uani 1 1 d D . . . .
H22C H 0.384028 1.425191 0.081771 0.171 Uiso 1 1 calc R U . . .
C23C C 0.1859(10) 1.2788(8) 0.09895(17) 0.159(3) Uani 1 1 d D . . . .
H23G H 0.098434 1.329619 0.084591 0.239 Uiso 1 1 calc R U . . .
H23H H 0.167098 1.300730 0.123765 0.239 Uiso 1 1 calc R U . . .
H23I H 0.173116 1.179401 0.097734 0.239 Uiso 1 1 calc R U . . .
C24C C 0.4285(10) 1.2757(7) 0.04845(15) 0.156(3) Uani 1 1 d D . . . .
H24G H 0.431308 1.174567 0.049974 0.234 Uiso 1 1 calc R U . . .
H24H H 0.545246 1.309818 0.039944 0.234 Uiso 1 1 calc R U . . .
H24I H 0.341139 1.311642 0.031821 0.234 Uiso 1 1 calc R U . . .
C25C C 0.6998(9) 1.3274(7) 0.09913(19) 0.140(3) Uani 1 1 d D . . . .
H25E H 0.763161 1.270253 0.081698 0.168 Uiso 1 1 calc R U . . .
H25F H 0.772000 1.328171 0.119970 0.168 Uiso 1 1 calc R U . . .
C26C C 0.6733(11) 1.4766(7) 0.08196(17) 0.166(3) Uani 1 1 d D . . . .
H26G H 0.788480 1.515955 0.074437 0.249 Uiso 1 1 calc R U . . .
H26H H 0.602867 1.475299 0.061202 0.249 Uiso 1 1 calc R U . . .
H26I H 0.611686 1.533084 0.099386 0.249 Uiso 1 1 calc R U . . .
C27C C 0.4729(5) 1.0945(3) 0.38331(8) 0.0378(8) Uani 1 1 d . . . . .
H27G H 0.537381 1.167564 0.368825 0.057 Uiso 1 1 calc R U . . .
H27H H 0.482468 1.105843 0.408621 0.057 Uiso 1 1 calc R U . . .
H27I H 0.348360 1.100157 0.377923 0.057 Uiso 1 1 calc R U . . .
C28C C 0.5442(5) 1.2149(3) 0.26086(8) 0.0343(8) Uani 1 1 d . . . . .
H28G H 0.649379 1.270196 0.254805 0.051 Uiso 1 1 calc R U . . .
H28H H 0.501809 1.225305 0.285596 0.051 Uiso 1 1 calc R U . . .
H28I H 0.451681 1.246405 0.244953 0.051 Uiso 1 1 calc R U . . .
C29C C 0.3548(5) 1.0803(4) 0.19058(9) 0.0465(10) Uani 1 1 d . . . . .
H29G H 0.298230 1.124323 0.169769 0.070 Uiso 1 1 calc R U . . .
H29H H 0.301418 1.117222 0.212224 0.070 Uiso 1 1 calc R U . . .
H29I H 0.338456 0.980368 0.192071 0.070 Uiso 1 1 calc R U . . .
O1D O 0.9057(3) 0.48996(19) 0.44095(5) 0.0266(5) Uani 1 1 d . . . . .
H1DO H 0.960548 0.540293 0.453156 0.032 Uiso 1 1 calc R U . . .
C1D C 0.9341(4) 0.5357(3) 0.40418(7) 0.0241(3) Uani 1 1 d . . . . .
H1D H 0.891928 0.634093 0.400780 0.029 Uiso 1 1 calc R U . . .
C2D C 0.8232(4) 0.4505(3) 0.38264(7) 0.0241(3) Uani 1 1 d . . . . .
H2G H 0.697332 0.461350 0.390829 0.029 Uiso 1 1 calc R U . . .
H2H H 0.857545 0.351819 0.387039 0.029 Uiso 1 1 calc R U . . .
C3D C 0.8450(4) 0.4929(3) 0.34279(8) 0.0241(3) Uani 1 1 d . . . . .
C4D C 1.0357(4) 0.5002(3) 0.32717(8) 0.0241(3) Uani 1 1 d . . . . .
C5D C 1.1439(4) 0.5787(3) 0.35095(7) 0.0241(3) Uani 1 1 d . . . . .
H5G H 1.108895 0.677671 0.348034 0.029 Uiso 1 1 calc R U . . .
H5H H 1.270093 0.570395 0.342773 0.029 Uiso 1 1 calc R U . . .
C6D C 1.1229(4) 0.5284(3) 0.39057(7) 0.0241(3) Uani 1 1 d . . . . .
H6G H 1.168147 0.431965 0.394100 0.029 Uiso 1 1 calc R U . . .
H6H H 1.193635 0.586154 0.404261 0.029 Uiso 1 1 calc R U . . .
C7D C 0.7026(4) 0.5135(3) 0.32395(8) 0.0311(8) Uani 1 1 d . . . . .
H7D H 0.589686 0.501282 0.336064 0.037 Uiso 1 1 calc R U . . .
C8D C 0.7117(4) 0.5552(3) 0.28441(8) 0.0326(8) Uani 1 1 d . . . . .
H8H H 0.675663 0.653748 0.280437 0.039 Uiso 1 1 calc R U . . .
H8G H 0.626770 0.500540 0.273131 0.039 Uiso 1 1 calc R U . . .
C9D C 0.8960(4) 0.5340(3) 0.26638(8) 0.0281(7) Uani 1 1 d . . . . .
H9D H 0.915795 0.433459 0.263450 0.034 Uiso 1 1 calc R U . . .
C10D C 1.0354(4) 0.5799(3) 0.28899(7) 0.0240(7) Uani 1 1 d . . . . .
H10D H 1.005961 0.678599 0.292814 0.029 Uiso 1 1 calc R U . . .
C11D C 0.9082(4) 0.6133(3) 0.22963(7) 0.0282(7) Uani 1 1 d . . . . .
H11D H 0.893130 0.712947 0.233984 0.034 Uiso 1 1 calc R U . . .
C12D C 1.0879(4) 0.6006(3) 0.20824(7) 0.0299(8) Uani 1 1 d . . . . .
C13D C 1.2234(4) 0.6571(3) 0.23101(8) 0.0374(8) Uani 1 1 d . . . . .
H13G H 1.197776 0.756536 0.233154 0.045 Uiso 1 1 calc R U . . .
H13H H 1.342820 0.647798 0.219079 0.045 Uiso 1 1 calc R U . . .
C14D C 1.2203(4) 0.5786(3) 0.26914(8) 0.0313(8) Uani 1 1 d . . . . .
H14G H 1.260328 0.481730 0.267013 0.038 Uiso 1 1 calc R U . . .
H14H H 1.304580 0.621666 0.283410 0.038 Uiso 1 1 calc R U . . .
C15D C 0.7741(5) 0.5882(4) 0.20253(9) 0.0486(10) Uani 1 1 d . . . . .
H15G H 0.658315 0.631974 0.208976 0.058 Uiso 1 1 calc R U . . .
H15H H 0.758236 0.488150 0.201411 0.058 Uiso 1 1 calc R U . . .
C16D C 0.8534(5) 0.6549(4) 0.16650(8) 0.0462(9) Uani 1 1 d . . . . .
H16G H 0.785211 0.739414 0.158825 0.055 Uiso 1 1 calc R U . . .
H16H H 0.852641 0.589661 0.147851 0.055 Uiso 1 1 calc R U . . .
C17D C 1.0470(5) 0.6907(3) 0.17323(8) 0.0341(8) Uani 1 1 d . . . . .
H17D H 1.043669 0.789044 0.179080 0.041 Uiso 1 1 calc R U . . .
C18D C 1.1699(5) 0.6838(4) 0.13936(9) 0.0450(9) Uani 1 1 d . U . . .
H18D H 1.160856 0.589467 0.131210 0.054 Uiso 1 1 calc R U . . .
C19D C 1.1071(8) 0.7890(6) 0.10918(11) 0.0961(18) Uani 1 1 d . U . . .
H19G H 0.976801 0.787362 0.109410 0.115 Uiso 1 1 calc R U . . .
H19H H 1.139580 0.882759 0.114166 0.115 Uiso 1 1 calc R U . . .
C20D C 1.1858(9) 0.7608(7) 0.07151(13) 0.124(2) Uani 1 1 d . . . . .
H20G H 1.316090 0.757824 0.071710 0.149 Uiso 1 1 calc R U . . .
H20H H 1.148763 0.668557 0.066204 0.149 Uiso 1 1 calc R U . . .
C21D C 1.1322(9) 0.8669(8) 0.04147(14) 0.154(3) Uani 1 1 d D U . . .
H21D H 1.219233 0.942258 0.040829 0.185 Uiso 1 1 calc R U . . .
C22D C 0.9528(10) 0.9380(8) 0.04585(17) 0.153(3) Uani 1 1 d D U . . .
H22D H 0.942404 0.969868 0.070376 0.184 Uiso 1 1 calc R U . . .
C23D C 0.8024(10) 0.8308(9) 0.04437(17) 0.181(4) Uani 1 1 d D U . . .
H23J H 0.687262 0.879078 0.045037 0.272 Uiso 1 1 calc R U . . .
H23K H 0.806518 0.761694 0.064875 0.272 Uiso 1 1 calc R U . . .
H23L H 0.820048 0.784887 0.022292 0.272 Uiso 1 1 calc R U . . .
C24D C 0.9389(10) 1.0672(7) 0.01984(15) 0.147(3) Uani 1 1 d D . . . .
H24J H 0.821728 1.110905 0.023299 0.221 Uiso 1 1 calc R U . . .
H24K H 1.029339 1.132192 0.024236 0.221 Uiso 1 1 calc R U . . .
H24L H 0.956710 1.041400 -0.004659 0.221 Uiso 1 1 calc R U . . .
C25D C 1.1634(9) 0.8058(8) 0.00484(14) 0.144(3) Uani 1 1 d D . . . .
H25G H 1.101674 0.717393 0.005324 0.173 Uiso 1 1 calc R U . . .
H25H H 1.116642 0.870572 -0.014195 0.173 Uiso 1 1 calc R U . . .
C26D C 1.3611(9) 0.7822(7) -0.00238(15) 0.135(3) Uani 1 1 d D . . . .
H26J H 1.383719 0.743574 -0.025396 0.161 Uiso 1 1 calc R U . . .
H26K H 1.420910 0.870230 -0.002921 0.161 Uiso 1 1 calc R U . . .
H26L H 1.405996 0.717594 0.016529 0.161 Uiso 1 1 calc R U . . .
C27D C 1.1137(5) 0.3536(3) 0.32538(8) 0.0342(8) Uani 1 1 d . . . . .
H27J H 1.061842 0.309712 0.306315 0.051 Uiso 1 1 calc R U . . .
H27K H 1.087377 0.299543 0.348194 0.051 Uiso 1 1 calc R U . . .
H27L H 1.241906 0.357768 0.320489 0.051 Uiso 1 1 calc R U . . .
C28D C 1.1332(5) 0.4503(3) 0.20027(8) 0.0392(9) Uani 1 1 d . . . . .
H28J H 1.048102 0.419793 0.184432 0.059 Uiso 1 1 calc R U . . .
H28K H 1.127848 0.390521 0.222607 0.059 Uiso 1 1 calc R U . . .
H28L H 1.252399 0.445178 0.188703 0.059 Uiso 1 1 calc R U . . .
C29D C 1.3589(5) 0.7041(4) 0.14524(9) 0.0532(11) Uani 1 1 d . . . . .
H29J H 1.425461 0.721395 0.122195 0.080 Uiso 1 1 calc R U . . .
H29K H 1.407141 0.620997 0.158144 0.080 Uiso 1 1 calc R U . . .
H29L H 1.368523 0.783231 0.159262 0.080 Uiso 1 1 calc R U . . .
O1W O 1.0529(3) 0.6633(2) 0.48086(5) 0.0354(6) Uani 1 1 d D . . . .
H1WA H 1.006(4) 0.711(3) 0.4973(7) 0.042 Uiso 1 1 d D U . . .
H1WB H 1.134(3) 0.622(3) 0.4914(7) 0.042 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.405(3) . ?
O1 H1O 0.8400 . ?
C1 C2 1.510(4) . ?
C1 H1AA 0.9900 . ?
C1 H1BA 0.9900 . ?
C2 C3 1.363(4) . ?
C2 C7 1.425(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O1A C1A 1.439(3) . ?
O1A H1AO 0.8400 . ?
C1A C6A 1.493(4) . ?
C1A C2A 1.506(4) . ?
C1A H1A 1.0000 . ?
C2A C3A 1.535(4) . ?
C2A H2A 0.9900 . ?
C2A H2B 0.9900 . ?
C3A C7A 1.343(4) . ?
C3A C4A 1.498(4) . ?
C4A C27A 1.534(4) . ?
C4A C5A 1.545(4) . ?
C4A C10A 1.573(4) . ?
C5A C6A 1.544(4) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.501(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.538(4) . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A C10A 1.540(4) . ?
C9A C11A 1.544(4) . ?
C9A H9A 1.0000 . ?
C10A C14A 1.505(4) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.531(4) . ?
C11A C15A 1.540(4) . ?
C11A H11A 1.0000 . ?
C12A C28A 1.541(3) . ?
C12A C17A 1.550(4) . ?
C12A C13A 1.561(4) . ?
C13A C14A 1.537(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.587(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.538(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.545(5) . ?
C17A H17A 1.0000 . ?
C18A C19A 1.548(5) . ?
C18A C29A 1.560(6) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.540(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.488(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.530(6) . ?
C21A C25A 1.583(5) . ?
C21A H21A 1.0000 . ?
C22A C24A 1.480(5) . ?
C22A C23A 1.502(6) . ?
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 1.421(6) . ?
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 1.425(3) . ?
O1B H1BO 0.8400 . ?
C1B C6B 1.534(4) . ?
C1B C2B 1.534(4) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.544(4) . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B C7B 1.325(4) . ?
C3B C4B 1.550(4) . ?
C4B C5B 1.535(4) . ?
C4B C10B 1.555(4) . ?
C4B C27B 1.567(4) . ?
C5B C6B 1.517(4) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.490(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.521(4) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B C11B 1.503(4) . ?
C9B C10B 1.538(4) . ?
C9B H9B 1.0000 . ?
C10B C14B 1.537(4) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.537(4) . ?
C11B C15B 1.543(4) . ?
C11B H11B 1.0000 . ?
C12B C13B 1.511(4) . ?
C12B C28B 1.523(3) . ?
C12B C17B 1.590(4) . ?
C13B C14B 1.549(4) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.556(4) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.534(4) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.551(4) . ?
C17B H17B 1.0000 . ?
C18B C29B 1.515(5) . ?
C18B C19B 1.526(5) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.554(5) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.538(5) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C25B 1.521(5) . ?
C21B C22B 1.530(5) . ?
C21B H21B 1.0000 . ?
C22B C24B 1.530(5) . ?
C22B C23B 1.533(5) . ?
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 1.530(4) . ?
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 1.439(3) . ?
O1C H1CO 0.8400 . ?
C1C C2C 1.504(4) . ?
C1C C6C 1.520(4) . ?
C1C H1C 1.0000 . ?
C2C C3C 1.510(4) . ?
C2C H2E 0.9900 . ?
C2C H2F 0.9900 . ?
C3C C7C 1.348(4) . ?
C3C C4C 1.547(4) . ?
C4C C10C 1.551(4) . ?
C4C C27C 1.551(4) . ?
C4C C5C 1.551(4) . ?
C5C C6C 1.523(4) . ?
C5C H5E 0.9900 . ?
C5C H5F 0.9900 . ?
C6C H6E 0.9900 . ?
C6C H6F 0.9900 . ?
C7C C8C 1.500(4) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.535(4) . ?
C8C H8E 0.9900 . ?
C8C H8F 0.9900 . ?
C9C C11C 1.527(4) . ?
C9C C10C 1.540(4) . ?
C9C H9C 1.0000 . ?
C10C C14C 1.515(4) . ?
C10C H10C 1.0000 . ?
C11C C15C 1.525(4) . ?
C11C C12C 1.557(4) . ?
C11C H11C 1.0000 . ?
C12C C28C 1.527(4) . ?
C12C C17C 1.535(4) . ?
C12C C13C 1.543(4) . ?
C13C C14C 1.518(4) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C H14F 0.9900 . ?
C14C H14E 0.9900 . ?
C15C C16C 1.558(5) . ?
C15C H15F 0.9900 . ?
C15C H15E 0.9900 . ?
C16C C17C 1.537(5) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C C18C 1.569(5) . ?
C17C H17C 1.0000 . ?
C18C C19C 1.536(5) . ?
C18C C29C 1.544(5) . ?
C18C H18C 1.0000 . ?
C19C C20C 1.494(7) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.443(8) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C25C 1.547(7) . ?
C21C C22C 1.573(7) . ?
C21C H21C 1.0000 . ?
C22C C24C 1.467(7) . ?
C22C C23C 1.602(8) . ?
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 1.549(7) . ?
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 1.424(3) . ?
O1D H1DO 0.8400 . ?
C1D C6D 1.493(4) . ?
C1D C2D 1.522(4) . ?
C1D H1D 1.0000 . ?
C2D C3D 1.523(4) . ?
C2D H2G 0.9900 . ?
C2D H2H 0.9900 . ?
C3D C7D 1.335(4) . ?
C3D C4D 1.528(4) . ?
C4D C5D 1.526(4) . ?
C4D C27D 1.533(4) . ?
C4D C10D 1.575(4) . ?
C5D C6D 1.531(4) . ?
C5D H5G 0.9900 . ?
C5D H5H 0.9900 . ?
C6D H6G 0.9900 . ?
C6D H6H 0.9900 . ?
C7D C8D 1.509(4) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.531(4) . ?
C8D H8H 0.9900 . ?
C8D H8G 0.9900 . ?
C9D C10D 1.507(4) . ?
C9D C11D 1.525(4) . ?
C9D H9D 1.0000 . ?
C10D C14D 1.547(4) . ?
C10D H10D 1.0000 . ?
C11D C15D 1.532(5) . ?
C11D C12D 1.546(4) . ?
C11D H11D 1.0000 . ?
C12D C13D 1.530(4) . ?
C12D C28D 1.543(4) . ?
C12D C17D 1.563(4) . ?
C13D C14D 1.567(4) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D C16D 1.546(5) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C16D C17D 1.565(5) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C17D C18D 1.536(4) . ?
C17D H17D 1.0000 . ?
C18D C29D 1.490(5) . ?
C18D C19D 1.552(6) . ?
C18D H18D 1.0000 . ?
C19D C20D 1.549(7) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D C21D 1.532(8) . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
C21D C22D 1.515(7) . ?
C21D C25D 1.555(7) . ?
C21D H21D 1.0000 . ?
C22D C24D 1.530(7) . ?
C22D C23D 1.578(8) . ?
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 1.523(7) . ?
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 . ?
O1W H1WA 0.859(19) . ?
O1W H1WB 0.830(13) . ?

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 109.6(2) . . ?
O1 C1 H1AA 109.7 . . ?
C2 C1 H1AA 109.7 . . ?
O1 C1 H1BA 109.7 . . ?
C2 C1 H1BA 109.7 . . ?
H1AA C1 H1BA 108.2 . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 C1 121.8(3) . . ?
C7 C2 C1 119.4(3) . . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 122.3(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C2 118.1(3) . . ?
C6 C7 H7 121.0 . . ?
C2 C7 H7 121.0 . . ?
C1A O1A H1AO 109.5 . . ?
O1A C1A C6A 107.8(2) . . ?
O1A C1A C2A 111.5(2) . . ?
C6A C1A C2A 110.7(2) . . ?
O1A C1A H1A 108.9 . . ?
C6A C1A H1A 108.9 . . ?
C2A C1A H1A 108.9 . . ?
C1A C2A C3A 111.7(2) . . ?
C1A C2A H2A 109.3 . . ?
C3A C2A H2A 109.3 . . ?
C1A C2A H2B 109.3 . . ?
C3A C2A H2B 109.3 . . ?
H2A C2A H2B 107.9 . . ?
C7A C3A C4A 123.1(3) . . ?
C7A C3A C2A 119.8(3) . . ?
C4A C3A C2A 116.9(2) . . ?
C3A C4A C27A 108.6(3) . . ?
C3A C4A C5A 109.6(2) . . ?
C27A C4A C5A 110.2(2) . . ?
C3A C4A C10A 111.0(2) . . ?
C27A C4A C10A 110.8(2) . . ?
C5A C4A C10A 106.7(2) . . ?
C6A C5A C4A 113.4(2) . . ?
C6A C5A H5A 108.9 . . ?
C4A C5A H5A 108.9 . . ?
C6A C5A H5B 108.9 . . ?
C4A C5A H5B 108.9 . . ?
H5A C5A H5B 107.7 . . ?
C1A C6A C5A 111.3(3) . . ?
C1A C6A H6A 109.4 . . ?
C5A C6A H6A 109.4 . . ?
C1A C6A H6B 109.4 . . ?
C5A C6A H6B 109.4 . . ?
H6A C6A H6B 108.0 . . ?
C3A C7A C8A 124.4(3) . . ?
C3A C7A H7A 117.8 . . ?
C8A C7A H7A 117.8 . . ?
C7A C8A C9A 113.6(2) . . ?
C7A C8A H8A 108.8 . . ?
C9A C8A H8A 108.8 . . ?
C7A C8A H8B 108.8 . . ?
C9A C8A H8B 108.8 . . ?
H8A C8A H8B 107.7 . . ?
C8A C9A C10A 110.8(2) . . ?
C8A C9A C11A 110.9(2) . . ?
C10A C9A C11A 108.5(2) . . ?
C8A C9A H9A 108.9 . . ?
C10A C9A H9A 108.9 . . ?
C11A C9A H9A 108.9 . . ?
C14A C10A C9A 111.1(2) . . ?
C14A C10A C4A 115.1(2) . . ?
C9A C10A C4A 112.1(2) . . ?
C14A C10A H10A 105.9 . . ?
C9A C10A H10A 105.9 . . ?
C4A C10A H10A 105.9 . . ?
C12A C11A C15A 105.1(2) . . ?
C12A C11A C9A 114.9(2) . . ?
C15A C11A C9A 119.0(2) . . ?
C12A C11A H11A 105.6 . . ?
C15A C11A H11A 105.6 . . ?
C9A C11A H11A 105.6 . . ?
C11A C12A C28A 112.4(2) . . ?
C11A C12A C17A 100.7(2) . . ?
C28A C12A C17A 110.1(2) . . ?
C11A C12A C13A 106.3(2) . . ?
C28A C12A C13A 111.5(2) . . ?
C17A C12A C13A 115.4(2) . . ?
C14A C13A C12A 109.7(2) . . ?
C14A C13A H13A 109.7 . . ?
C12A C13A H13A 109.7 . . ?
C14A C13A H13B 109.7 . . ?
C12A C13A H13B 109.7 . . ?
H13A C13A H13B 108.2 . . ?
C10A C14A C13A 116.0(2) . . ?
C10A C14A H14A 108.3 . . ?
C13A C14A H14A 108.3 . . ?
C10A C14A H14B 108.3 . . ?
C13A C14A H14B 108.3 . . ?
H14A C14A H14B 107.4 . . ?
C11A C15A C16A 102.7(2) . . ?
C11A C15A H15A 111.2 . . ?
C16A C15A H15A 111.2 . . ?
C11A C15A H15B 111.2 . . ?
C16A C15A H15B 111.2 . . ?
H15A C15A H15B 109.1 . . ?
C17A C16A C15A 106.6(2) . . ?
C17A C16A H16A 110.4 . . ?
C15A C16A H16A 110.4 . . ?
C17A C16A H16B 110.4 . . ?
C15A C16A H16B 110.4 . . ?
H16A C16A H16B 108.6 . . ?
C16A C17A C18A 112.1(3) . . ?
C16A C17A C12A 104.3(2) . . ?
C18A C17A C12A 119.8(3) . . ?
C16A C17A H17A 106.6 . . ?
C18A C17A H17A 106.6 . . ?
C12A C17A H17A 106.6 . . ?
C17A C18A C19A 111.9(3) . . ?
C17A C18A C29A 112.0(3) . . ?
C19A C18A C29A 108.6(4) . . ?
C17A C18A H18A 108.0 . . ?
C19A C18A H18A 108.0 . . ?
C29A C18A H18A 108.0 . . ?
C20A C19A C18A 113.0(3) . . ?
C20A C19A H19A 109.0 . . ?
C18A C19A H19A 109.0 . . ?
C20A C19A H19B 109.0 . . ?
C18A C19A H19B 109.0 . . ?
H19A C19A H19B 107.8 . . ?
C21A C20A C19A 118.1(4) . . ?
C21A C20A H20A 107.8 . . ?
C19A C20A H20A 107.8 . . ?
C21A C20A H20B 107.8 . . ?
C19A C20A H20B 107.8 . . ?
H20A C20A H20B 107.1 . . ?
C20A C21A C22A 118.4(4) . . ?
C20A C21A C25A 112.2(3) . . ?
C22A C21A C25A 113.1(3) . . ?
C20A C21A H21A 103.7 . . ?
C22A C21A H21A 103.7 . . ?
C25A C21A H21A 103.7 . . ?
C24A C22A C23A 108.3(4) . . ?
C24A C22A C21A 115.3(4) . . ?
C23A C22A C21A 110.8(4) . . ?
C24A C22A H22A 107.4 . . ?
C23A C22A H22A 107.4 . . ?
C21A C22A H22A 107.4 . . ?
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 . . ?
C26A C25A C21A 116.4(4) . . ?
C26A C25A H25A 108.2 . . ?
C21A C25A H25A 108.2 . . ?
C26A C25A H25B 108.2 . . ?
C21A C25A H25B 108.2 . . ?
H25A C25A H25B 107.3 . . ?
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 . . ?
C4A C27A H27A 109.5 . . ?
C4A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C4A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C12A C28A H28A 109.5 . . ?
C12A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C12A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C18A C29A H29A 109.5 . . ?
C18A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C18A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C1B O1B H1BO 109.5 . . ?
O1B C1B C6B 111.9(2) . . ?
O1B C1B C2B 113.1(2) . . ?
C6B C1B C2B 108.2(2) . . ?
O1B C1B H1B 107.8 . . ?
C6B C1B H1B 107.8 . . ?
C2B C1B H1B 107.8 . . ?
C1B C2B C3B 110.9(2) . . ?
C1B C2B H2C 109.5 . . ?
C3B C2B H2C 109.5 . . ?
C1B C2B H2D 109.5 . . ?
C3B C2B H2D 109.5 . . ?
H2C C2B H2D 108.0 . . ?
C7B C3B C2B 120.8(3) . . ?
C7B C3B C4B 121.2(3) . . ?
C2B C3B C4B 115.2(3) . . ?
C5B C4B C3B 110.2(2) . . ?
C5B C4B C10B 110.0(2) . . ?
C3B C4B C10B 107.4(2) . . ?
C5B C4B C27B 109.2(2) . . ?
C3B C4B C27B 108.2(2) . . ?
C10B C4B C27B 111.8(2) . . ?
C6B C5B C4B 115.3(2) . . ?
C6B C5B H5C 108.4 . . ?
C4B C5B H5C 108.4 . . ?
C6B C5B H5D 108.4 . . ?
C4B C5B H5D 108.4 . . ?
H5C C5B H5D 107.5 . . ?
C5B C6B C1B 110.8(2) . . ?
C5B C6B H6C 109.5 . . ?
C1B C6B H6C 109.5 . . ?
C5B C6B H6D 109.5 . . ?
C1B C6B H6D 109.5 . . ?
H6C C6B H6D 108.1 . . ?
C3B C7B C8B 123.7(3) . . ?
C3B C7B H7B 118.2 . . ?
C8B C7B H7B 118.2 . . ?
C7B C8B C9B 115.1(3) . . ?
C7B C8B H8C 108.5 . . ?
C9B C8B H8C 108.5 . . ?
C7B C8B H8D 108.5 . . ?
C9B C8B H8D 108.5 . . ?
H8C C8B H8D 107.5 . . ?
C11B C9B C8B 112.0(2) . . ?
C11B C9B C10B 109.3(2) . . ?
C8B C9B C10B 109.4(2) . . ?
C11B C9B H9B 108.7 . . ?
C8B C9B H9B 108.7 . . ?
C10B C9B H9B 108.7 . . ?
C14B C10B C9B 111.7(2) . . ?
C14B C10B C4B 113.0(2) . . ?
C9B C10B C4B 113.5(2) . . ?
C14B C10B H10B 105.9 . . ?
C9B C10B H10B 105.9 . . ?
C4B C10B H10B 105.9 . . ?
C9B C11B C12B 115.5(2) . . ?
C9B C11B C15B 118.4(2) . . ?
C12B C11B C15B 105.2(2) . . ?
C9B C11B H11B 105.5 . . ?
C12B C11B H11B 105.5 . . ?
C15B C11B H11B 105.5 . . ?
C13B C12B C28B 111.9(2) . . ?
C13B C12B C11B 106.2(2) . . ?
C28B C12B C11B 112.2(2) . . ?
C13B C12B C17B 117.0(2) . . ?
C28B C12B C17B 109.4(2) . . ?
C11B C12B C17B 99.5(2) . . ?
C12B C13B C14B 112.0(2) . . ?
C12B C13B H13C 109.2 . . ?
C14B C13B H13C 109.2 . . ?
C12B C13B H13D 109.2 . . ?
C14B C13B H13D 109.2 . . ?
H13C C13B H13D 107.9 . . ?
C10B C14B C13B 112.6(2) . . ?
C10B C14B H14C 109.1 . . ?
C13B C14B H14C 109.1 . . ?
C10B C14B H14D 109.1 . . ?
C13B C14B H14D 109.1 . . ?
H14C C14B H14D 107.8 . . ?
C11B C15B C16B 103.4(2) . . ?
C11B C15B H15C 111.1 . . ?
C16B C15B H15C 111.1 . . ?
C11B C15B H15D 111.1 . . ?
C16B C15B H15D 111.1 . . ?
H15C C15B H15D 109.0 . . ?
C17B C16B C15B 107.7(2) . . ?
C17B C16B H16C 110.2 . . ?
C15B C16B H16C 110.2 . . ?
C17B C16B H16D 110.2 . . ?
C15B C16B H16D 110.2 . . ?
H16C C16B H16D 108.5 . . ?
C16B C17B C18B 113.0(2) . . ?
C16B C17B C12B 103.8(2) . . ?
C18B C17B C12B 118.9(2) . . ?
C16B C17B H17B 106.8 . . ?
C18B C17B H17B 106.8 . . ?
C12B C17B H17B 106.8 . . ?
C29B C18B C19B 111.4(3) . . ?
C29B C18B C17B 112.9(3) . . ?
C19B C18B C17B 109.8(3) . . ?
C29B C18B H18B 107.5 . . ?
C19B C18B H18B 107.5 . . ?
C17B C18B H18B 107.5 . . ?
C18B C19B C20B 117.2(3) . . ?
C18B C19B H19C 108.0 . . ?
C20B C19B H19C 108.0 . . ?
C18B C19B H19D 108.0 . . ?
C20B C19B H19D 108.0 . . ?
H19C C19B H19D 107.2 . . ?
C21B C20B C19B 113.8(3) . . ?
C21B C20B H20C 108.8 . . ?
C19B C20B H20C 108.8 . . ?
C21B C20B H20D 108.8 . . ?
C19B C20B H20D 108.8 . . ?
H20C C20B H20D 107.7 . . ?
C25B C21B C22B 114.0(3) . . ?
C25B C21B C20B 109.2(3) . . ?
C22B C21B C20B 111.9(3) . . ?
C25B C21B H21B 107.1 . . ?
C22B C21B H21B 107.1 . . ?
C20B C21B H21B 107.1 . . ?
C24B C22B C23B 108.9(3) . . ?
C24B C22B C21B 114.7(3) . . ?
C23B C22B C21B 113.8(3) . . ?
C24B C22B H22B 106.3 . . ?
C23B C22B H22B 106.3 . . ?
C21B C22B H22B 106.3 . . ?
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 116.4(3) . . ?
C21B C25B H25C 108.2 . . ?
C26B C25B H25C 108.2 . . ?
C21B C25B H25D 108.2 . . ?
C26B C25B H25D 108.2 . . ?
H25C C25B H25D 107.3 . . ?
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 . . ?
C4B C27B H27D 109.5 . . ?
C4B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C4B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C12B C28B H28D 109.5 . . ?
C12B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C12B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C18B C29B H29D 109.5 . . ?
C18B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C18B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C1C O1C H1CO 109.5 . . ?
O1C C1C C2C 108.5(2) . . ?
O1C C1C C6C 111.6(2) . . ?
C2C C1C C6C 109.9(2) . . ?
O1C C1C H1C 108.9 . . ?
C2C C1C H1C 108.9 . . ?
C6C C1C H1C 108.9 . . ?
C1C C2C C3C 113.5(2) . . ?
C1C C2C H2E 108.9 . . ?
C3C C2C H2E 108.9 . . ?
C1C C2C H2F 108.9 . . ?
C3C C2C H2F 108.9 . . ?
H2E C2C H2F 107.7 . . ?
C7C C3C C2C 121.3(3) . . ?
C7C C3C C4C 121.6(3) . . ?
C2C C3C C4C 117.1(2) . . ?
C3C C4C C10C 110.6(2) . . ?
C3C C4C C27C 107.5(2) . . ?
C10C C4C C27C 111.5(2) . . ?
C3C C4C C5C 107.9(2) . . ?
C10C C4C C5C 109.8(2) . . ?
C27C C4C C5C 109.4(2) . . ?
C6C C5C C4C 114.1(2) . . ?
C6C C5C H5E 108.7 . . ?
C4C C5C H5E 108.7 . . ?
C6C C5C H5F 108.7 . . ?
C4C C5C H5F 108.7 . . ?
H5E C5C H5F 107.6 . . ?
C1C C6C C5C 110.6(2) . . ?
C1C C6C H6E 109.5 . . ?
C5C C6C H6E 109.5 . . ?
C1C C6C H6F 109.5 . . ?
C5C C6C H6F 109.5 . . ?
H6E C6C H6F 108.1 . . ?
C3C C7C C8C 125.1(3) . . ?
C3C C7C H7C 117.5 . . ?
C8C C7C H7C 117.5 . . ?
C7C C8C C9C 114.2(2) . . ?
C7C C8C H8E 108.7 . . ?
C9C C8C H8E 108.7 . . ?
C7C C8C H8F 108.7 . . ?
C9C C8C H8F 108.7 . . ?
H8E C8C H8F 107.6 . . ?
C11C C9C C8C 112.1(2) . . ?
C11C C9C C10C 110.1(2) . . ?
C8C C9C C10C 109.9(2) . . ?
C11C C9C H9C 108.2 . . ?
C8C C9C H9C 108.2 . . ?
C10C C9C H9C 108.2 . . ?
C14C C10C C9C 112.0(2) . . ?
C14C C10C C4C 113.6(2) . . ?
C9C C10C C4C 113.5(2) . . ?
C14C C10C H10C 105.6 . . ?
C9C C10C H10C 105.6 . . ?
C4C C10C H10C 105.6 . . ?
C15C C11C C9C 119.3(3) . . ?
C15C C11C C12C 104.4(2) . . ?
C9C C11C C12C 115.7(2) . . ?
C15C C11C H11C 105.4 . . ?
C9C C11C H11C 105.4 . . ?
C12C C11C H11C 105.4 . . ?
C28C C12C C17C 111.2(2) . . ?
C28C C12C C13C 110.7(2) . . ?
C17C C12C C13C 118.5(2) . . ?
C28C C12C C11C 110.9(2) . . ?
C17C C12C C11C 99.5(2) . . ?
C13C C12C C11C 105.2(2) . . ?
C14C C13C C12C 113.0(2) . . ?
C14C C13C H13E 109.0 . . ?
C12C C13C H13E 109.0 . . ?
C14C C13C H13F 109.0 . . ?
C12C C13C H13F 109.0 . . ?
H13E C13C H13F 107.8 . . ?
C10C C14C C13C 115.9(2) . . ?
C10C C14C H14F 108.3 . . ?
C13C C14C H14F 108.3 . . ?
C10C C14C H14E 108.3 . . ?
C13C C14C H14E 108.3 . . ?
H14F C14C H14E 107.4 . . ?
C11C C15C C16C 104.1(3) . . ?
C11C C15C H15F 110.9 . . ?
C16C C15C H15F 110.9 . . ?
C11C C15C H15E 110.9 . . ?
C16C C15C H15E 110.9 . . ?
H15F C15C H15E 108.9 . . ?
C17C C16C C15C 105.8(2) . . ?
C17C C16C H16E 110.6 . . ?
C15C C16C H16E 110.6 . . ?
C17C C16C H16F 110.6 . . ?
C15C C16C H16F 110.6 . . ?
H16E C16C H16F 108.7 . . ?
C12C C17C C16C 106.0(3) . . ?
C12C C17C C18C 118.0(3) . . ?
C16C C17C C18C 112.3(3) . . ?
C12C C17C H17C 106.6 . . ?
C16C C17C H17C 106.6 . . ?
C18C C17C H17C 106.6 . . ?
C19C C18C C29C 112.2(3) . . ?
C19C C18C C17C 109.6(3) . . ?
C29C C18C C17C 114.7(3) . . ?
C19C C18C H18C 106.6 . . ?
C29C C18C H18C 106.6 . . ?
C17C C18C H18C 106.6 . . ?
C20C C19C C18C 118.2(5) . . ?
C20C C19C H19E 107.8 . . ?
C18C C19C H19E 107.8 . . ?
C20C C19C H19F 107.8 . . ?
C18C C19C H19F 107.8 . . ?
H19E C19C H19F 107.1 . . ?
C21C C20C C19C 117.7(6) . . ?
C21C C20C H20E 107.9 . . ?
C19C C20C H20E 107.9 . . ?
C21C C20C H20F 107.9 . . ?
C19C C20C H20F 107.9 . . ?
H20E C20C H20F 107.2 . . ?
C20C C21C C25C 104.9(6) . . ?
C20C C21C C22C 121.5(6) . . ?
C25C C21C C22C 108.8(5) . . ?
C20C C21C H21C 107.0 . . ?
C25C C21C H21C 107.0 . . ?
C22C C21C H21C 107.0 . . ?
C24C C22C C21C 110.4(6) . . ?
C24C C22C C23C 113.1(6) . . ?
C21C C22C C23C 109.6(5) . . ?
C24C C22C H22C 107.9 . . ?
C21C C22C H22C 107.9 . . ?
C23C C22C H22C 107.9 . . ?
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 109.6(6) . . ?
C21C C25C H25E 109.7 . . ?
C26C C25C H25E 109.7 . . ?
C21C C25C H25F 109.7 . . ?
C26C C25C H25F 109.7 . . ?
H25E C25C H25F 108.2 . . ?
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 . . ?
C4C C27C H27G 109.5 . . ?
C4C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C4C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C12C C28C H28G 109.5 . . ?
C12C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C12C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C18C C29C H29G 109.5 . . ?
C18C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C18C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C1D O1D H1DO 109.5 . . ?
O1D C1D C6D 113.7(2) . . ?
O1D C1D C2D 108.9(2) . . ?
C6D C1D C2D 109.9(2) . . ?
O1D C1D H1D 108.0 . . ?
C6D C1D H1D 108.0 . . ?
C2D C1D H1D 108.0 . . ?
C1D C2D C3D 112.5(2) . . ?
C1D C2D H2G 109.1 . . ?
C3D C2D H2G 109.1 . . ?
C1D C2D H2H 109.1 . . ?
C3D C2D H2H 109.1 . . ?
H2G C2D H2H 107.8 . . ?
C7D C3D C2D 119.8(3) . . ?
C7D C3D C4D 125.0(3) . . ?
C2D C3D C4D 115.1(3) . . ?
C5D C4D C3D 109.4(2) . . ?
C5D C4D C27D 109.3(3) . . ?
C3D C4D C27D 109.4(2) . . ?
C5D C4D C10D 109.5(2) . . ?
C3D C4D C10D 108.0(2) . . ?
C27D C4D C10D 111.2(2) . . ?
C4D C5D C6D 114.3(2) . . ?
C4D C5D H5G 108.7 . . ?
C6D C5D H5G 108.7 . . ?
C4D C5D H5H 108.7 . . ?
C6D C5D H5H 108.7 . . ?
H5G C5D H5H 107.6 . . ?
C1D C6D C5D 111.0(2) . . ?
C1D C6D H6G 109.4 . . ?
C5D C6D H6G 109.4 . . ?
C1D C6D H6H 109.4 . . ?
C5D C6D H6H 109.4 . . ?
H6G C6D H6H 108.0 . . ?
C3D C7D C8D 123.4(3) . . ?
C3D C7D H7D 118.3 . . ?
C8D C7D H7D 118.3 . . ?
C7D C8D C9D 113.0(3) . . ?
C7D C8D H8H 109.0 . . ?
C9D C8D H8H 109.0 . . ?
C7D C8D H8G 109.0 . . ?
C9D C8D H8G 109.0 . . ?
H8H C8D H8G 107.8 . . ?
C10D C9D C11D 110.6(2) . . ?
C10D C9D C8D 110.6(2) . . ?
C11D C9D C8D 109.8(3) . . ?
C10D C9D H9D 108.6 . . ?
C11D C9D H9D 108.6 . . ?
C8D C9D H9D 108.6 . . ?
C9D C10D C14D 111.6(2) . . ?
C9D C10D C4D 114.0(2) . . ?
C14D C10D C4D 112.0(2) . . ?
C9D C10D H10D 106.2 . . ?
C14D C10D H10D 106.2 . . ?
C4D C10D H10D 106.2 . . ?
C9D C11D C15D 119.8(3) . . ?
C9D C11D C12D 115.4(3) . . ?
C15D C11D C12D 103.5(2) . . ?
C9D C11D H11D 105.7 . . ?
C15D C11D H11D 105.7 . . ?
C12D C11D H11D 105.7 . . ?
C13D C12D C28D 111.8(3) . . ?
C13D C12D C11D 105.6(2) . . ?
C28D C12D C11D 111.9(2) . . ?
C13D C12D C17D 116.3(3) . . ?
C28D C12D C17D 110.4(2) . . ?
C11D C12D C17D 100.0(3) . . ?
C12D C13D C14D 111.5(3) . . ?
C12D C13D H13G 109.3 . . ?
C14D C13D H13G 109.3 . . ?
C12D C13D H13H 109.3 . . ?
C14D C13D H13H 109.3 . . ?
H13G C13D H13H 108.0 . . ?
C10D C14D C13D 113.0(3) . . ?
C10D C14D H14G 109.0 . . ?
C13D C14D H14G 109.0 . . ?
C10D C14D H14H 109.0 . . ?
C13D C14D H14H 109.0 . . ?
H14G C14D H14H 107.8 . . ?
C11D C15D C16D 105.1(3) . . ?
C11D C15D H15G 110.7 . . ?
C16D C15D H15G 110.7 . . ?
C11D C15D H15H 110.7 . . ?
C16D C15D H15H 110.7 . . ?
H15G C15D H15H 108.8 . . ?
C15D C16D C17D 105.6(3) . . ?
C15D C16D H16G 110.6 . . ?
C17D C16D H16G 110.6 . . ?
C15D C16D H16H 110.6 . . ?
C17D C16D H16H 110.6 . . ?
H16G C16D H16H 108.8 . . ?
C18D C17D C12D 120.5(3) . . ?
C18D C17D C16D 111.4(3) . . ?
C12D C17D C16D 104.4(3) . . ?
C18D C17D H17D 106.6 . . ?
C12D C17D H17D 106.6 . . ?
C16D C17D H17D 106.6 . . ?
C29D C18D C17D 113.5(3) . . ?
C29D C18D C19D 110.6(3) . . ?
C17D C18D C19D 110.4(3) . . ?
C29D C18D H18D 107.4 . . ?
C17D C18D H18D 107.4 . . ?
C19D C18D H18D 107.4 . . ?
C20D C19D C18D 113.9(4) . . ?
C20D C19D H19G 108.8 . . ?
C18D C19D H19G 108.8 . . ?
C20D C19D H19H 108.8 . . ?
C18D C19D H19H 108.8 . . ?
H19G C19D H19H 107.7 . . ?
C21D C20D C19D 114.9(5) . . ?
C21D C20D H20G 108.5 . . ?
C19D C20D H20G 108.5 . . ?
C21D C20D H20H 108.5 . . ?
C19D C20D H20H 108.5 . . ?
H20G C20D H20H 107.5 . . ?
C22D C21D C20D 117.6(5) . . ?
C22D C21D C25D 112.4(5) . . ?
C20D C21D C25D 110.3(6) . . ?
C22D C21D H21D 105.1 . . ?
C20D C21D H21D 105.1 . . ?
C25D C21D H21D 105.1 . . ?
C21D C22D C24D 111.3(6) . . ?
C21D C22D C23D 110.0(7) . . ?
C24D C22D C23D 114.9(7) . . ?
C21D C22D H22D 106.7 . . ?
C24D C22D H22D 106.7 . . ?
C23D C22D H22D 106.7 . . ?
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 . . ?
C26D C25D C21D 108.1(5) . . ?
C26D C25D H25G 110.1 . . ?
C21D C25D H25G 110.1 . . ?
C26D C25D H25H 110.1 . . ?
C21D C25D H25H 110.1 . . ?
H25G C25D H25H 108.4 . . ?
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 . . ?
C4D C27D H27J 109.5 . . ?
C4D C27D H27K 109.5 . . ?
H27J C27D H27K 109.5 . . ?
C4D C27D H27L 109.5 . . ?
H27J C27D H27L 109.5 . . ?
H27K C27D H27L 109.5 . . ?
C12D C28D H28J 109.5 . . ?
C12D C28D H28K 109.5 . . ?
H28J C28D H28K 109.5 . . ?
C12D C28D H28L 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
C18D C29D H29J 109.5 . . ?
C18D C29D H29K 109.5 . . ?
H29J C29D H29K 109.5 . . ?
C18D C29D H29L 109.5 . . ?
H29J C29D H29L 109.5 . . ?
H29K C29D H29L 109.5 . . ?
H1WA O1W H1WB 101(2) . . ?

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.039

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_023XB173A_0m_aa
_database_code_depnum_ccdc_archive 'CCDC 2000527'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;University of Barcelona
Spain
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_023XB173A_0m_aa     
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*2.00
RESPONSE: We have eliminated all potential causes of this alert, 
but the minimum and maximum residual electron density 
still remains more negative and positive than normally expected,
the names of the nearest atoms to this minimum and their 
distances from the minimum are :

 Deepest hole   -1.67  at  0.1073  0.1780  0.0881  [  0.03 A from C26B ]
;
# end Validation Reply Form 

# start Validation Reply Form
_vrf_PLAT097_023XB173A_0m_aa     
;
PROBLEM: Large Reported Max.  (Positive) Residual Density 
RESPONSE: We have eliminated all potential causes of this alert, 
but the minimum and maximum residual electron density 
still remains more negative and positive than normally expected,
the names of the nearest atoms to this minimum and their 
distances from the minimum are :
Highest peak    1.94  at  0.9237  0.0954  0.1820  [  0.08 A from C19B ]
;
# end Validation Reply Form 

# start Validation Reply Form
_vrf_PLAT098_023XB173A_0m_aa     
;
PROBLEM: Large Reported Min.  (Negative) Residual Density   
RESPONSE: We have eliminated all potential causes of this alert, 
but the minimum and maximum residual electron density 
still remains more negative and positive than normally expected,
the names of the nearest atoms to this minimum and their 
distances from the minimum are :
Deepest hole   -1.67  at  0.1073  0.1780  0.0881  [  0.03 A from C26B ]
;
# end Validation Reply Form 
# start Validation Reply Form
_vrf_PLAT412_023XB173A_0m_aa     
;
PROBLEM: Short Intra XH3 .. XHn    
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form 


# start Validation Reply Form
_vrf_PLAT413_023XB173A_0m_aa     
;
PROBLEM: Short Intra XH3 .. XHn    
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form 
# start Validation Reply Form
_vrf_PLAT220_023XB173A_0m_aa     
;
PROBLEM: NonSolvent Resd 3  C   Ueq(max) / Ueq(min) Range   
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form 
# start Validation Reply Form
_vrf_PLAT241_023XB173A_0m_aa     
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of  
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form    
# start Validation Reply Form
_vrf_PLAT340_023XB173A_0m_aa     
;
PROBLEM:  Low Bond Precision on  C-C Bonds ..............
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        'Sitosterol Gallic acid cocrystal'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C29 H50 O), C7 H6 O5'
_chemical_formula_sum            'C123 H206 O9'
_chemical_formula_weight         1828.87

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.7439(5)
_cell_length_b                   13.6989(6)
_cell_length_c                   38.1228(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.002(2)
_cell_angle_gamma                90
_cell_volume                     5603.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    894
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24652
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             24652
_reflns_number_gt                18796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24652
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.2775
_refine_ls_wR_factor_gt          0.2458
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         1.939
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.095

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_023TB101_0ma_aa
_database_code_depnum_ccdc_archive 'CCDC 2000521'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;University of Barcelona
Spain
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_023TB101_0ma_aa     
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT026_023TB101_0ma_aa     
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..       
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H50 O), C3 H6 O2, H2 O'
_chemical_formula_sum            'C61 H108 O5'
_chemical_formula_weight         921.47

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.439(2)
_cell_length_b                   7.5391(16)
_cell_length_c                   39.635(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.216(6)
_cell_angle_gamma                90
_cell_volume                     2808.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1723
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      17.63

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53621
_diffrn_reflns_av_unetI/netI     0.5301
_diffrn_reflns_av_R_equivalents  0.4570
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         27.656
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12975
_reflns_number_gt                3544
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0101P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -1(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         12975
_refine_ls_number_parameters     599
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.3086
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_restrained_S_all      0.744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.051

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_023tb130_0m_a1b
_database_code_depnum_ccdc_archive 'CCDC 2000525'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;University of Barcelona
Spain
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_mo_023tb130_0m_a1b  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919
RESPONSE: The quality of the crystal was poor, and does not diffract well, 
but unfortunately attempts to obtain better ones using different solvents 
were unsuccesful
;
# end Validation Reply Form 
# start Validation Reply Form
_vrf_PLAT412_mo_023tb130_0m_a1b  
;
PROBLEM: Short Intra XH3 .. XHn    
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form 

# start Validation Reply Form
_vrf_PLAT220_mo_023tb130_0m_a1b  
;
PROBLEM: NonSolvent Resd 2  C   Ueq(max) / Ueq(min) Range   
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form  
# start Validation Reply Form
_vrf_PLAT340_mo_023tb130_0m_a1b  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0137 Ang.   
RESPONSE:  The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained.
;
# end Validation Reply Form   
# start Validation Reply Form
_vrf_PLAT911_mo_023tb130_0m_a1b  
;
PROBLEM:  Missing FCF Refl Between Thmin & STh/L=    0.600 
RESPONSE:  The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C29 H50 O), C3 H6 O2, C2 H3 N'
_chemical_formula_sum            'C121 H209 N O6'
_chemical_formula_weight         1773.88

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 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'

_cell_length_a                   7.581(2)
_cell_length_b                   9.702(3)
_cell_length_c                   36.973(9)
_cell_angle_alpha                82.962(5)
_cell_angle_beta                 86.112(5)
_cell_angle_gamma                89.740(5)
_cell_volume                     2692.7(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4783
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      18.74

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             990
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32223
_diffrn_reflns_av_unetI/netI     0.4218
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         26.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.919
_reflns_number_total             16659
_reflns_number_gt                12602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.890
_reflns_Friedel_fraction_full    0.919

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²+9.1227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration rm
_refine_ls_number_reflns         16659
_refine_ls_number_parameters     1145
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1056
_refine_ls_wR_factor_ref         0.2302
_refine_ls_wR_factor_gt          0.1872
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_restrained_S_all      1.340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1A O 0.7277(9) 0.5128(6) 0.49986(17) 0.0298(16) Uani 1 1 d . . . . .
H1AO H 0.699035 0.574710 0.512302 0.036 Uiso 1 1 calc R U . . .
C1A C 0.7498(12) 0.5684(9) 0.4631(2) 0.0225(18) Uani 1 1 d . U . . .
H1A H 0.770844 0.488590 0.449496 0.027 Uiso 1 1 calc R U . . .
C2A C 0.6195(15) 0.6440(11) 0.4459(3) 0.040(3) Uani 1 1 d . U . . .
H2A H 0.602755 0.728106 0.457400 0.048 Uiso 1 1 calc R U . . .
H2B H 0.510585 0.590821 0.450844 0.048 Uiso 1 1 calc R U . . .
C3A C 0.6419(15) 0.6859(11) 0.4054(3) 0.040(3) Uani 1 1 d . . . . .
H3AA H 0.540713 0.740520 0.397622 0.048 Uiso 1 1 calc R U . . .
H3AB H 0.645311 0.603212 0.393047 0.048 Uiso 1 1 calc R U . . .
C4A C 0.8078(12) 0.7691(8) 0.3944(2) 0.019(2) Uani 1 1 d . . . . .
C5A C 0.9594(14) 0.7106(9) 0.4144(3) 0.033(3) Uani 1 1 d . . . . .
C6A C 0.9266(13) 0.6588(11) 0.4561(3) 0.030(2) Uani 1 1 d . . . . .
H6AA H 0.916393 0.737934 0.469821 0.036 Uiso 1 1 calc R U . . .
H6AB H 1.025949 0.603188 0.464477 0.036 Uiso 1 1 calc R U . . .
C7A C 1.1288(15) 0.7142(10) 0.4014(3) 0.035(3) Uani 1 1 d . . . . .
H7A H 1.215955 0.689785 0.417510 0.042 Uiso 1 1 calc R U . . .
C8A C 1.1839(15) 0.7564(10) 0.3614(3) 0.041(3) Uani 1 1 d . . . . .
H8AA H 1.284471 0.818793 0.359916 0.049 Uiso 1 1 calc R U . . .
H8AB H 1.223201 0.674076 0.350786 0.049 Uiso 1 1 calc R U . . .
C9A C 1.0473(13) 0.8247(9) 0.3391(3) 0.029(2) Uani 1 1 d . . . . .
H9A H 1.046262 0.923203 0.342548 0.035 Uiso 1 1 calc R U . . .
C10A C 0.8503(14) 0.7618(9) 0.3520(3) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.854886 0.662927 0.348902 0.034 Uiso 1 1 calc R U . . .
C11A C 0.7187(16) 0.8225(10) 0.3286(3) 0.041(3) Uani 1 1 d . . . . .
H11A H 0.707078 0.919939 0.331851 0.049 Uiso 1 1 calc R U . . .
H11B H 0.605959 0.778013 0.336511 0.049 Uiso 1 1 calc R U . . .
C12A C 0.7565(12) 0.8115(10) 0.2877(3) 0.026(2) Uani 1 1 d . . . . .
H12A H 0.760481 0.714739 0.283583 0.031 Uiso 1 1 calc R U . . .
H12B H 0.663444 0.856840 0.273961 0.031 Uiso 1 1 calc R U . . .
C13A C 0.9274(12) 0.8790(8) 0.2757(2) 0.0169(19) Uani 1 1 d . . . . .
C14A C 1.0698(12) 0.8160(9) 0.2983(2) 0.024(2) Uani 1 1 d . . . . .
H14A H 1.064331 0.716479 0.296116 0.028 Uiso 1 1 calc R U . . .
C15A C 1.2502(15) 0.8644(11) 0.2790(3) 0.037(3) Uani 1 1 d . . . . .
H15A H 1.285711 0.953310 0.285698 0.045 Uiso 1 1 calc R U . . .
H15B H 1.342072 0.796551 0.284433 0.045 Uiso 1 1 calc R U . . .
C16A C 1.2073(14) 0.8757(10) 0.2390(3) 0.033(2) Uani 1 1 d . . . . .
H16A H 1.275578 0.808465 0.226583 0.040 Uiso 1 1 calc R U . . .
H16B H 1.236466 0.967826 0.226804 0.040 Uiso 1 1 calc R U . . .
C17A C 1.0085(12) 0.8471(9) 0.2379(3) 0.027(2) Uani 1 1 d . . . . .
H17A H 0.992344 0.747922 0.236264 0.033 Uiso 1 1 calc R U . . .
C18A C 0.9408(16) 0.9328(11) 0.2017(3) 0.039(3) Uani 1 1 d . . . . .
H18A H 0.967513 1.031515 0.201827 0.047 Uiso 1 1 calc R U . . .
C19A C 1.0382(18) 0.8809(12) 0.1666(3) 0.056(3) Uani 1 1 d . . . . .
H19A H 1.164806 0.884771 0.168781 0.067 Uiso 1 1 calc DR U . . .
H19B H 1.006547 0.784433 0.166003 0.067 Uiso 1 1 calc R U . . .
C20A C 0.9960(19) 0.9628(12) 0.1308(4) 0.059(4) Uani 1 1 d . . . . .
H20A H 0.868819 0.966777 0.129328 0.070 Uiso 1 1 calc R U . . .
H20B H 1.045605 0.915959 0.110769 0.070 Uiso 1 1 calc R U . . .
C21A C 1.0753(19) 1.1202(14) 0.1269(4) 0.060(4) Uani 1 1 d . . . . .
H21A H 1.005573 1.169173 0.144571 0.073 Uiso 1 1 calc R U . . .
C22A C 1.0390(19) 1.1930(14) 0.0888(4) 0.062(4) Uani 1 1 d . . . . .
H22A H 1.098539 1.141366 0.070340 0.074 Uiso 1 1 calc R U . . .
C23A C 0.8420(18) 1.2018(14) 0.0823(4) 0.064(4) Uani 1 1 d . . . . .
H23A H 0.824379 1.268355 0.061434 0.096 Uiso 1 1 calc R U . . .
H23B H 0.777866 1.230090 0.103419 0.096 Uiso 1 1 calc R U . . .
H23C H 0.800214 1.112396 0.077973 0.096 Uiso 1 1 calc R U . . .
C24A C 1.1085(19) 1.3321(14) 0.0841(4) 0.069(4) Uani 1 1 d . . . . .
H24A H 1.103851 1.371158 0.059047 0.103 Uiso 1 1 calc R U . . .
H24B H 1.228879 1.330417 0.090696 0.103 Uiso 1 1 calc R U . . .
H24C H 1.039116 1.387756 0.099455 0.103 Uiso 1 1 calc R U . . .
C25A C 1.259(2) 1.1189(13) 0.1375(4) 0.071(4) Uani 1 1 d . . . . .
H25A H 1.295203 1.213994 0.138460 0.086 Uiso 1 1 calc R U . . .
H25B H 1.261072 1.070368 0.162047 0.086 Uiso 1 1 calc DR U . . .
C26A C 1.384(2) 1.0569(16) 0.1147(4) 0.077(4) Uani 1 1 d . . . . .
H26A H 1.498984 1.061417 0.123978 0.093 Uiso 1 1 calc R U . . .
H26B H 1.352430 0.961619 0.114078 0.093 Uiso 1 1 calc R U . . .
H26C H 1.386655 1.105643 0.090426 0.093 Uiso 1 1 calc R U . . .
C27A C 0.7463(18) 0.9155(12) 0.1997(4) 0.057(4) Uani 1 1 d . . . . .
H27A H 0.709460 0.967927 0.177768 0.069 Uiso 1 1 calc R U . . .
H27B H 0.719219 0.819024 0.199433 0.069 Uiso 1 1 calc R U . . .
H27C H 0.685005 0.948266 0.220534 0.069 Uiso 1 1 calc R U . . .
C28A C 0.9101(18) 1.0364(11) 0.2767(3) 0.052(3) Uani 1 1 d . . . . .
H28A H 1.022296 1.080343 0.269375 0.078 Uiso 1 1 calc R U . . .
H28B H 0.873361 1.054216 0.301006 0.078 Uiso 1 1 calc R U . . .
H28C H 0.823933 1.072892 0.260208 0.078 Uiso 1 1 calc R U . . .
C29A C 0.7733(17) 0.9237(10) 0.4026(3) 0.047(3) Uani 1 1 d . . . . .
H29A H 0.830547 0.986786 0.383362 0.070 Uiso 1 1 calc R U . . .
H29B H 0.820064 0.936760 0.425411 0.070 Uiso 1 1 calc R U . . .
H29C H 0.648493 0.941269 0.403898 0.070 Uiso 1 1 calc R U . . .
O1B O 0.1892(10) 0.2713(6) 0.46469(18) 0.0383(18) Uani 1 1 d . . . . .
H1BO H 0.210218 0.332252 0.477341 0.046 Uiso 1 1 calc R U . . .
C1B C 0.2236(13) 0.3208(9) 0.4285(3) 0.030(2) Uani 1 1 d . . . . .
H1B H 0.193138 0.419566 0.425035 0.036 Uiso 1 1 calc R U . . .
C2B C 0.4198(13) 0.3058(10) 0.4164(3) 0.034(2) Uani 1 1 d . . . . .
H2BA H 0.490183 0.354735 0.431786 0.040 Uiso 1 1 calc R U . . .
H2BB H 0.451393 0.208354 0.420278 0.040 Uiso 1 1 calc R U . . .
C3B C 0.4660(16) 0.3611(12) 0.3769(3) 0.048(3) Uani 1 1 d . . . . .
H3BA H 0.589458 0.341602 0.370924 0.057 Uiso 1 1 calc R U . . .
H3BB H 0.451928 0.461229 0.373931 0.057 Uiso 1 1 calc R U . . .
C4B C 0.3507(15) 0.2984(11) 0.3489(3) 0.041(3) Uani 1 1 d . . . . .
C5B C 0.1597(14) 0.2937(10) 0.3628(3) 0.035(3) Uani 1 1 d . . . . .
C6B C 0.1177(15) 0.2469(12) 0.4041(3) 0.042(3) Uani 1 1 d . . . . .
H6BA H -0.006882 0.262112 0.410044 0.050 Uiso 1 1 calc R U . . .
H6BB H 0.139431 0.147944 0.408975 0.050 Uiso 1 1 calc R U . . .
C7B C 0.0283(18) 0.3305(11) 0.3424(3) 0.048(3) Uani 1 1 d . . . . .
H7B H -0.084619 0.326111 0.353995 0.057 Uiso 1 1 calc R U . . .
C8B C 0.0419(13) 0.3780(9) 0.3030(3) 0.028(2) Uani 1 1 d . . . . .
H8BA H 0.017615 0.476708 0.298872 0.033 Uiso 1 1 calc R U . . .
H8BB H -0.044880 0.329754 0.290990 0.033 Uiso 1 1 calc R U . . .
C9B C 0.2342(12) 0.3484(8) 0.2862(2) 0.0230(15) Uani 1 1 d . . . . .
H9B H 0.241488 0.249310 0.283460 0.028 Uiso 1 1 calc R U . . .
C10B C 0.3717(12) 0.3799(8) 0.3109(2) 0.021(2) Uani 1 1 d . . . . .
H10B H 0.354969 0.477673 0.314482 0.026 Uiso 1 1 calc R U . . .
C11B C 0.5627(15) 0.3708(10) 0.2918(3) 0.036(3) Uani 1 1 d . . . . .
H11C H 0.647550 0.405510 0.307031 0.043 Uiso 1 1 calc R U . . .
H11D H 0.590334 0.274153 0.289847 0.043 Uiso 1 1 calc R U . . .
C12B C 0.5819(13) 0.4540(11) 0.2535(3) 0.037(3) Uani 1 1 d . . . . .
H12C H 0.571733 0.552519 0.255486 0.044 Uiso 1 1 calc R U . . .
H12D H 0.697509 0.437469 0.241912 0.044 Uiso 1 1 calc R U . . .
C13B C 0.4406(13) 0.4105(9) 0.2306(3) 0.026(2) Uani 1 1 d . . . . .
C14B C 0.2690(12) 0.4277(8) 0.2495(3) 0.0230(15) Uani 1 1 d . . . . .
H14B H 0.268043 0.524991 0.254106 0.028 Uiso 1 1 calc R U . . .
C15B C 0.1320(14) 0.4226(11) 0.2187(3) 0.037(3) Uani 1 1 d . . . . .
H15C H 0.100563 0.327540 0.216179 0.044 Uiso 1 1 calc R U . . .
H15D H 0.025294 0.473586 0.224231 0.044 Uiso 1 1 calc R U . . .
C16B C 0.2313(12) 0.4904(10) 0.1845(3) 0.031(2) Uani 1 1 d . . . . .
H16C H 0.223418 0.433816 0.164823 0.038 Uiso 1 1 calc R U . . .
H16D H 0.181693 0.580979 0.177086 0.038 Uiso 1 1 calc R U . . .
C17B C 0.4174(14) 0.5047(11) 0.1930(3) 0.035(3) Uani 1 1 d . . . . .
H17B H 0.427705 0.600292 0.198590 0.042 Uiso 1 1 calc R U . . .
C18B C 0.5506(15) 0.4953(12) 0.1603(3) 0.045(3) Uani 1 1 d . . . . .
H18B H 0.534615 0.404850 0.151726 0.054 Uiso 1 1 calc R U . . .
C19B C 0.523(2) 0.6048(17) 0.1294(3) 0.089(5) Uani 1 1 d D . . . .
H19C H 0.567757 0.691507 0.135715 0.107 Uiso 1 1 calc R U . . .
H19D H 0.396372 0.615744 0.127600 0.107 Uiso 1 1 calc R U . . .
C20B C 0.603(3) 0.5855(15) 0.0923(4) 0.110(6) Uani 1 1 d D . . . .
H20C H 0.726825 0.562955 0.094159 0.132 Uiso 1 1 calc R U . . .
H20D H 0.545647 0.507026 0.083931 0.132 Uiso 1 1 calc R U . . .
C21B C 0.5877(17) 0.7090(15) 0.0644(3) 0.107(6) Uani 1 1 d D U . . .
H21B H 0.615309 0.787474 0.077458 0.128 Uiso 1 1 calc R U . . .
C22B C 0.7236(18) 0.7183(17) 0.0334(4) 0.121(7) Uani 1 1 d D U . . .
H22B H 0.676431 0.773929 0.012281 0.145 Uiso 1 1 calc R U . . .
C23B C 0.759(3) 0.5754(19) 0.0241(5) 0.150(10) Uani 1 1 d D . . . .
H23D H 0.649659 0.526286 0.024197 0.225 Uiso 1 1 calc DR U . . .
H23E H 0.832066 0.527201 0.041766 0.225 Uiso 1 1 calc R U . . .
H23F H 0.819588 0.580498 0.000247 0.225 Uiso 1 1 calc R U . . .
C24B C 0.895(2) 0.780(2) 0.0409(6) 0.149(9) Uani 1 1 d D . . . .
H24D H 0.967983 0.798118 0.018596 0.223 Uiso 1 1 calc R U . . .
H24E H 0.954394 0.716618 0.058011 0.223 Uiso 1 1 calc R U . . .
H24F H 0.873295 0.865673 0.051064 0.223 Uiso 1 1 calc R U . . .
C25B C 0.4036(18) 0.739(2) 0.0531(5) 0.133(8) Uani 1 1 d D U . . .
H25C H 0.393395 0.834755 0.042612 0.160 Uiso 1 1 calc R U . . .
H25D H 0.318438 0.720985 0.073923 0.160 Uiso 1 1 calc R U . . .
C26B C 0.372(3) 0.643(2) 0.0252(5) 0.127(8) Uani 1 1 d D . . . .
H26D H 0.258265 0.662060 0.015680 0.191 Uiso 1 1 calc R U . . .
H26E H 0.374577 0.548231 0.036364 0.191 Uiso 1 1 calc R U . . .
H26F H 0.462186 0.656864 0.005575 0.191 Uiso 1 1 calc DR U . . .
C27B C 0.7488(16) 0.5050(11) 0.1707(3) 0.050(3) Uani 1 1 d . . . . .
H27D H 0.817883 0.555151 0.150614 0.076 Uiso 1 1 calc R U . . .
H27E H 0.795757 0.413199 0.175781 0.076 Uiso 1 1 calc R U . . .
H27F H 0.753017 0.552711 0.191861 0.076 Uiso 1 1 calc R U . . .
C28B C 0.4740(15) 0.2632(9) 0.2224(3) 0.036(3) Uani 1 1 d . . . . .
H28D H 0.559558 0.263948 0.202002 0.054 Uiso 1 1 calc R U . . .
H28E H 0.365488 0.223044 0.216569 0.054 Uiso 1 1 calc R U . . .
H28F H 0.518001 0.209144 0.243364 0.054 Uiso 1 1 calc R U . . .
C29B C 0.4172(16) 0.1430(9) 0.3497(3) 0.045(3) Uani 1 1 d . . . . .
H29D H 0.408823 0.113224 0.326060 0.068 Uiso 1 1 calc R U . . .
H29E H 0.345171 0.083936 0.367521 0.068 Uiso 1 1 calc R U . . .
H29F H 0.538034 0.137601 0.356039 0.068 Uiso 1 1 calc R U . . .
O1C O 0.6782(11) 0.6921(7) 0.5527(2) 0.0430(19) Uani 1 1 d . . . . .
H1OC H 0.781231 0.717686 0.548311 0.052 Uiso 1 1 calc R U . . .
C1C C 0.6513(13) 0.6377(10) 0.5900(2) 0.029(2) Uani 1 1 d . . . . .
H1C H 0.605358 0.543024 0.590917 0.035 Uiso 1 1 calc R U . . .
C6C C 0.5109(15) 0.7218(11) 0.6081(3) 0.042(3) Uani 1 1 d . . . . .
H6CA H 0.402325 0.717432 0.595810 0.050 Uiso 1 1 calc R U . . .
H6CB H 0.548302 0.818153 0.605565 0.050 Uiso 1 1 calc R U . . .
C5C C 0.4754(13) 0.6700(10) 0.6481(3) 0.032(2) Uani 1 1 d . . . . .
C4C C 0.6298(14) 0.6505(9) 0.6692(3) 0.035(3) Uani 1 1 d . . . . .
C3C C 0.7866(15) 0.5669(10) 0.6497(3) 0.042(3) Uani 1 1 d . . . . .
H3CA H 0.893830 0.572740 0.662310 0.051 Uiso 1 1 calc R U . . .
H3CB H 0.754135 0.469784 0.650948 0.051 Uiso 1 1 calc R U . . .
C2C C 0.8200(13) 0.6288(11) 0.6096(3) 0.032(2) Uani 1 1 d . . . . .
H2CA H 0.870647 0.721011 0.608493 0.039 Uiso 1 1 calc R U . . .
H2CB H 0.904491 0.571605 0.597417 0.039 Uiso 1 1 calc R U . . .
C7C C 0.3030(15) 0.6418(9) 0.6625(3) 0.037(3) Uani 1 1 d . . . . .
H7C H 0.211696 0.656442 0.646870 0.044 Uiso 1 1 calc R U . . .
C8C C 0.2597(13) 0.5925(9) 0.6993(2) 0.025(2) Uani 1 1 d . . . . .
H8CA H 0.223833 0.495939 0.700876 0.030 Uiso 1 1 calc R U . . .
H8CB H 0.159070 0.644309 0.707943 0.030 Uiso 1 1 calc R U . . .
C9C C 0.4131(13) 0.6033(9) 0.7252(3) 0.0284(16) Uani 1 1 d . . . . .
H9C H 0.425284 0.700620 0.729298 0.034 Uiso 1 1 calc R U . . .
C10C C 0.5747(13) 0.5598(9) 0.7087(3) 0.0284(16) Uani 1 1 d . . . . .
H10C H 0.550571 0.466183 0.702880 0.034 Uiso 1 1 calc R U . . .
C11C C 0.7360(16) 0.5418(10) 0.7337(3) 0.047(3) Uani 1 1 d . . . . .
H11E H 0.828900 0.491642 0.721570 0.056 Uiso 1 1 calc R U . . .
H11F H 0.781991 0.632930 0.736253 0.056 Uiso 1 1 calc R U . . .
C12C C 0.6901(14) 0.4640(10) 0.7720(3) 0.034(2) Uani 1 1 d . . . . .
H12E H 0.783458 0.479118 0.787832 0.041 Uiso 1 1 calc R U . . .
H12F H 0.683032 0.365198 0.770445 0.041 Uiso 1 1 calc R U . . .
C13C C 0.5134(13) 0.5137(9) 0.7888(3) 0.027(2) Uani 1 1 d . . . . .
C14C C 0.3605(16) 0.5157(10) 0.7624(3) 0.041(3) Uani 1 1 d . . . . .
H14C H 0.352778 0.420005 0.756714 0.049 Uiso 1 1 calc R U . . .
C15C C 0.1973(16) 0.5362(11) 0.7849(3) 0.046(3) Uani 1 1 d . . . . .
H15E H 0.096921 0.497117 0.774718 0.056 Uiso 1 1 calc R U . . .
H15F H 0.176310 0.634447 0.785835 0.056 Uiso 1 1 calc R U . . .
C16C C 0.2219(15) 0.4647(11) 0.8220(3) 0.047(3) Uani 1 1 d . . . . .
H16E H 0.148657 0.381889 0.826800 0.057 Uiso 1 1 calc R U . . .
H16F H 0.189646 0.525555 0.840266 0.057 Uiso 1 1 calc R U . . .
C17C C 0.4248(15) 0.4248(11) 0.8229(3) 0.041(3) Uani 1 1 d . . . . .
H17C H 0.431003 0.328951 0.817067 0.050 Uiso 1 1 calc R U . . .
C18C C 0.4905(15) 0.4177(11) 0.8619(2) 0.043(3) Uani 1 1 d D . . . .
H18C H 0.473119 0.510773 0.869289 0.052 Uiso 1 1 calc R U . . .
C19C C 0.382(2) 0.3162(13) 0.8914(3) 0.077(5) Uani 1 1 d D . . . .
H19E H 0.264266 0.310051 0.882948 0.092 Uiso 1 1 calc R U . . .
H19F H 0.434842 0.225125 0.890927 0.092 Uiso 1 1 calc R U . . .
C20C C 0.3607(18) 0.3393(14) 0.9286(3) 0.105(6) Uani 1 1 d D . . . .
H20E H 0.274244 0.412424 0.930680 0.126 Uiso 1 1 calc R U . . .
H20F H 0.472140 0.373082 0.935562 0.126 Uiso 1 1 calc R U . . .
C21C C 0.3043(13) 0.2179(13) 0.9550(3) 0.086(5) Uani 1 1 d D U . . .
H21C H 0.364109 0.133037 0.948978 0.103 Uiso 1 1 calc R U . . .
C22C C 0.1145(14) 0.2109(13) 0.9507(3) 0.083(5) Uani 1 1 d D U . . .
H22C H 0.103813 0.189511 0.925679 0.100 Uiso 1 1 calc R U . . .
C23C C 0.0355(15) 0.3474(13) 0.9519(4) 0.105(6) Uani 1 1 d D . . . .
H23G H -0.089078 0.341711 0.949025 0.126 Uiso 1 1 calc R U . . .
H23H H 0.054080 0.378984 0.974958 0.126 Uiso 1 1 calc DR U . . .
H23I H 0.089373 0.411582 0.932504 0.126 Uiso 1 1 calc R U . . .
C24C C 0.0117(17) 0.1008(13) 0.9746(4) 0.085(5) Uani 1 1 d D . . . .
H24G H -0.107541 0.099959 0.967417 0.128 Uiso 1 1 calc R U . . .
H24H H 0.011309 0.119259 0.999529 0.128 Uiso 1 1 calc R U . . .
H24I H 0.065159 0.012099 0.972305 0.128 Uiso 1 1 calc R U . . .
C25C C 0.3339(15) 0.2443(18) 0.9933(3) 0.098(6) Uani 1 1 d D U . . .
H25E H 0.299845 0.163702 1.010463 0.118 Uiso 1 1 calc R U . . .
H25F H 0.264794 0.323214 0.999694 0.118 Uiso 1 1 calc DR U . . .
C26C C 0.5277(17) 0.274(2) 0.9939(5) 0.119(7) Uani 1 1 d D U . . .
H26H H 0.547847 0.320147 1.014762 0.178 Uiso 1 1 calc R U . . .
H26I H 0.567483 0.331658 0.972015 0.178 Uiso 1 1 calc R U . . .
H26J H 0.591841 0.187776 0.995471 0.178 Uiso 1 1 calc R U . . .
C27C C 0.6930(14) 0.3917(12) 0.8607(3) 0.044(3) Uani 1 1 d . . . . .
H27H H 0.751840 0.460080 0.843117 0.065 Uiso 1 1 calc R U . . .
H27I H 0.717361 0.300715 0.853987 0.065 Uiso 1 1 calc R U . . .
H27J H 0.734992 0.398108 0.884406 0.065 Uiso 1 1 calc R U . . .
C28C C 0.5506(13) 0.6587(9) 0.8010(3) 0.0299(16) Uani 1 1 d . . . . .
H28G H 0.583835 0.723543 0.779880 0.045 Uiso 1 1 calc R U . . .
H28H H 0.644890 0.650741 0.817156 0.045 Uiso 1 1 calc R U . . .
H28I H 0.445909 0.691002 0.813367 0.045 Uiso 1 1 calc R U . . .
C29C C 0.7036(13) 0.7890(9) 0.6765(3) 0.0299(16) Uani 1 1 d . . . . .
H29G H 0.827383 0.779562 0.680209 0.045 Uiso 1 1 calc R U . . .
H29H H 0.642522 0.817618 0.697884 0.045 Uiso 1 1 calc R U . . .
H29I H 0.687587 0.857478 0.655903 0.045 Uiso 1 1 calc R U . . .
O1D O 0.3695(10) 0.4192(7) 0.50967(19) 0.0424(19) Uani 1 1 d . . . . .
H1DO H 0.434542 0.487454 0.505656 0.051 Uiso 1 1 calc R U . . .
C1D C 0.3352(14) 0.3858(9) 0.5474(3) 0.0360(18) Uani 1 1 d . . . . .
H1D H 0.357853 0.467771 0.559529 0.043 Uiso 1 1 calc R U . . .
C2D C 0.1500(14) 0.3390(10) 0.5572(3) 0.0360(18) Uani 1 1 d . . . . .
H2DA H 0.129045 0.253420 0.547077 0.043 Uiso 1 1 calc R U . . .
H2DB H 0.069102 0.408719 0.547016 0.043 Uiso 1 1 calc R U . . .
C3D C 0.1170(14) 0.3154(10) 0.5988(3) 0.032(2) Uani 1 1 d . . . . .
H3DA H 0.146843 0.400172 0.608505 0.038 Uiso 1 1 calc R U . . .
H3DB H -0.008412 0.298649 0.604619 0.038 Uiso 1 1 calc R U . . .
C4D C 0.2125(14) 0.2030(10) 0.6174(3) 0.037(3) Uani 1 1 d . . . . .
C5D C 0.4078(13) 0.2210(8) 0.6046(3) 0.026(2) Uani 1 1 d D . . . .
C6D C 0.4537(15) 0.2603(10) 0.5640(3) 0.038(3) Uani 1 1 d . . . . .
H6DA H 0.436158 0.180306 0.551269 0.045 Uiso 1 1 calc R U . . .
H6DB H 0.577471 0.286605 0.560197 0.045 Uiso 1 1 calc R U . . .
C7D C 0.5535(15) 0.2021(11) 0.6265(3) 0.051(3) Uani 1 1 d D . . . .
H7D H 0.669463 0.211760 0.616597 0.061 Uiso 1 1 calc R U . . .
C8D C 0.5119(14) 0.1662(10) 0.6660(3) 0.034(3) Uani 1 1 d . . . . .
H8DA H 0.596759 0.097449 0.675080 0.040 Uiso 1 1 calc R U . . .
H8DB H 0.530043 0.248609 0.677787 0.040 Uiso 1 1 calc R U . . .
C9D C 0.3369(14) 0.1132(9) 0.6777(3) 0.033(3) Uani 1 1 d . . . . .
H9D H 0.329141 0.016696 0.672625 0.040 Uiso 1 1 calc R U . . .
C10D C 0.1824(15) 0.2009(10) 0.6586(3) 0.041(3) Uani 1 1 d . . . . .
H10D H 0.204802 0.296752 0.662874 0.049 Uiso 1 1 calc R U . . .
C11D C 0.0094(15) 0.1699(12) 0.6755(3) 0.040(3) Uani 1 1 d . . . . .
H11G H -0.025996 0.080137 0.669324 0.048 Uiso 1 1 calc R U . . .
H11H H -0.071611 0.238154 0.664655 0.048 Uiso 1 1 calc R U . . .
C12D C -0.0157(14) 0.1662(10) 0.7175(3) 0.031(2) Uani 1 1 d . . . . .
H12G H -0.005639 0.259813 0.723824 0.037 Uiso 1 1 calc R U . . .
H12H H -0.133528 0.132139 0.725729 0.037 Uiso 1 1 calc R U . . .
C13D C 0.1184(15) 0.0750(11) 0.7369(3) 0.037(3) Uani 1 1 d . . . . .
C14D C 0.3030(12) 0.1182(9) 0.7198(2) 0.021(2) Uani 1 1 d . . . . .
H14D H 0.315069 0.216272 0.723190 0.025 Uiso 1 1 calc R U . . .
C15D C 0.4326(16) 0.0411(10) 0.7448(3) 0.039(3) Uani 1 1 d . . . . .
H15G H 0.541813 0.093049 0.744500 0.047 Uiso 1 1 calc R U . . .
H15H H 0.459194 -0.050215 0.737755 0.047 Uiso 1 1 calc R U . . .
C16D C 0.3245(17) 0.0305(11) 0.7845(3) 0.050(3) Uani 1 1 d . . . . .
H16G H 0.314405 -0.065701 0.795219 0.060 Uiso 1 1 calc R U . . .
H16H H 0.386119 0.081754 0.800758 0.060 Uiso 1 1 calc R U . . .
C17D C 0.1512(13) 0.0887(9) 0.7792(2) 0.025(2) Uani 1 1 d . . . . .
H17D H 0.155131 0.187521 0.782227 0.029 Uiso 1 1 calc R U . . .
C18D C 0.0082(15) 0.0178(10) 0.8066(3) 0.037(3) Uani 1 1 d . . . . .
H18D H 0.011549 -0.081924 0.804477 0.044 Uiso 1 1 calc R U . . .
C19D C 0.0657(19) 0.0379(12) 0.8455(3) 0.064(4) Uani 1 1 d D . . . .
H19G H 0.172676 -0.015585 0.849362 0.076 Uiso 1 1 calc R U . . .
H19H H 0.097622 0.134860 0.844988 0.076 Uiso 1 1 calc R U . . .
C20D C -0.0591(16) 0.0009(9) 0.8787(3) 0.046(3) Uani 1 1 d D . . . .
H20G H -0.001349 0.020712 0.900152 0.056 Uiso 1 1 calc R U . . .
H20H H -0.162365 0.059942 0.876615 0.056 Uiso 1 1 calc R U . . .
C21D C -0.1181(12) -0.1466(9) 0.8843(3) 0.055(3) Uani 1 1 d D . . . .
H21D H -0.179566 -0.157835 0.862394 0.065 Uiso 1 1 calc R U . . .
C22D C -0.2568(13) -0.1792(10) 0.9151(3) 0.058(4) Uani 1 1 d D . . . .
H22D H -0.200324 -0.161398 0.937158 0.069 Uiso 1 1 calc R U . . .
C23D C -0.4135(16) -0.0843(14) 0.9130(5) 0.111(7) Uani 1 1 d D . . . .
H23J H -0.373531 0.010399 0.908339 0.166 Uiso 1 1 calc R U . . .
H23K H -0.483939 -0.097580 0.935745 0.166 Uiso 1 1 calc R U . . .
H23L H -0.483240 -0.104851 0.893611 0.166 Uiso 1 1 calc R U . . .
C24D C -0.3068(18) -0.3280(10) 0.9212(4) 0.076(4) Uani 1 1 d D . . . .
H24J H -0.395458 -0.343060 0.941127 0.091 Uiso 1 1 calc R U . . .
H24K H -0.352738 -0.354484 0.899519 0.091 Uiso 1 1 calc R U . . .
H24L H -0.204542 -0.382937 0.927046 0.091 Uiso 1 1 calc R U . . .
C25D C 0.0296(16) -0.2496(15) 0.8839(4) 0.105(4) Uani 1 1 d D . . . .
H25G H -0.018042 -0.342287 0.883926 0.126 Uiso 1 1 calc R U . . .
H25H H 0.106724 -0.227925 0.861912 0.126 Uiso 1 1 calc R U . . .
C26D C 0.131(2) -0.2442(16) 0.9167(4) 0.105(4) Uani 1 1 d D . . . .
H26K H 0.227384 -0.179374 0.910851 0.157 Uiso 1 1 calc R U . . .
H26L H 0.177507 -0.334732 0.924274 0.157 Uiso 1 1 calc R U . . .
H26M H 0.055088 -0.215171 0.936102 0.157 Uiso 1 1 calc R U . . .
C27D C -0.1721(17) 0.0660(13) 0.8007(4) 0.068(4) Uani 1 1 d . . . . .
H27K H -0.181399 0.162095 0.804280 0.102 Uiso 1 1 calc R U . . .
H27L H -0.253896 0.012126 0.817649 0.102 Uiso 1 1 calc R U . . .
H27M H -0.199114 0.055231 0.776167 0.102 Uiso 1 1 calc R U . . .
C28D C 0.0763(13) -0.0811(10) 0.7344(3) 0.033(2) Uani 1 1 d . . . . .
H28J H 0.072150 -0.095367 0.709260 0.050 Uiso 1 1 calc R U . . .
H28K H -0.035872 -0.105320 0.747182 0.050 Uiso 1 1 calc R U . . .
H28L H 0.166912 -0.138393 0.745309 0.050 Uiso 1 1 calc R U . . .
C29D C 0.1529(15) 0.0563(10) 0.6066(3) 0.041(3) Uani 1 1 d . . . . .
H29J H 0.177131 0.054522 0.580845 0.062 Uiso 1 1 calc R U . . .
H29K H 0.028545 0.042965 0.612702 0.062 Uiso 1 1 calc R U . . .
H29L H 0.217327 -0.016632 0.619798 0.062 Uiso 1 1 calc R U . . .
O1 O 0.437(2) 0.9724(16) 0.4684(5) 0.154(6) Uani 1 1 d . . . . .
O2 O 0.1835(14) 1.0188(11) 0.4950(3) 0.089(3) Uani 1 1 d . . . . .
H2O H 0.183069 1.079224 0.477471 0.106 Uiso 1 1 calc R U . . .
C1 C 0.317(2) 0.9268(14) 0.4893(5) 0.070(4) Uani 1 1 d . . . . .
C4 C 0.3077(17) 0.7918(12) 0.5111(3) 0.055(3) Uani 1 1 d . . . . .
H4A H 0.410184 0.781866 0.525578 0.066 Uiso 1 1 calc R U . . .
H4B H 0.315335 0.720763 0.494767 0.066 Uiso 1 1 calc R U . . .
C5 C 0.137(2) 0.7638(14) 0.5376(4) 0.071(4) Uani 1 1 d . . . . .
H5A H 0.034901 0.762818 0.523564 0.107 Uiso 1 1 calc R U . . .
H5B H 0.123917 0.835937 0.553235 0.107 Uiso 1 1 calc R U . . .
H5C H 0.146802 0.675719 0.552291 0.107 Uiso 1 1 calc R U . . .
N1W N 0.770(2) -0.0180(14) 0.5465(5) 0.116(6) Uani 1 1 d . . . . .
C1W C 0.746(3) 0.0610(18) 0.5196(6) 0.103(7) Uani 1 1 d . . . . .
C2W C 0.761(2) 0.1761(13) 0.4888(4) 0.070(4) Uani 1 1 d . . . . .
H2WA H 0.848431 0.152539 0.470551 0.105 Uiso 1 1 calc R U . . .
H2WB H 0.796124 0.259928 0.497806 0.105 Uiso 1 1 calc R U . . .
H2WC H 0.649176 0.189976 0.478298 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1A C1A 1.400(10) . ?
O1A H1AO 0.8200 . ?
C1A C2A 1.372(14) . ?
C1A C6A 1.594(12) . ?
C1A H1A 0.9800 . ?
C2A C3A 1.500(14) . ?
C2A H2A 0.9700 . ?
C2A H2B 0.9700 . ?
C3A C4A 1.503(13) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4A C5A 1.481(14) . ?
C4A C29A 1.583(12) . ?
C4A C10A 1.589(13) . ?
C5A C7A 1.340(14) . ?
C5A C6A 1.567(13) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.515(14) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.473(14) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A C14A 1.519(13) . ?
C9A C10A 1.634(14) . ?
C9A H9A 0.9800 . ?
C10A C11A 1.442(15) . ?
C10A H10A 0.9800 . ?
C11A C12A 1.536(14) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13A 1.471(12) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.493(13) . ?
C13A C28A 1.537(13) . ?
C13A C17A 1.555(12) . ?
C14A C15A 1.546(14) . ?
C14A H14A 0.9800 . ?
C15A C16A 1.528(14) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A C17A 1.538(14) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C18A 1.599(14) . ?
C17A H17A 0.9800 . ?
C18A C27A 1.493(17) . ?
C18A C19A 1.585(15) . ?
C18A H18A 0.9800 . ?
C19A C20A 1.510(17) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A C21A 1.630(17) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C25A 1.470(19) . ?
C21A C22A 1.537(18) . ?
C21A H21A 0.9800 . ?
C22A C24A 1.437(17) . ?
C22A C23A 1.529(18) . ?
C22A H22A 0.9800 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A C26A 1.411(19) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
O1B C1B 1.373(11) . ?
O1B H1BO 0.8200 . ?
C1B C6B 1.495(13) . ?
C1B C2B 1.535(14) . ?
C1B H1B 0.9800 . ?
C2B C3B 1.514(15) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.576(15) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C4B C5B 1.502(15) . ?
C4B C10B 1.525(14) . ?
C4B C29B 1.586(13) . ?
C5B C7B 1.312(15) . ?
C5B C6B 1.551(14) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B C8B 1.471(15) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.584(13) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B C10B 1.488(12) . ?
C9B C14B 1.483(12) . ?
C9B H9B 0.9800 . ?
C10B C11B 1.574(14) . ?
C10B H10B 0.9800 . ?
C11B C12B 1.542(14) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.501(13) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.452(13) . ?
C13B C28B 1.514(12) . ?
C13B C17B 1.589(13) . ?
C14B C15B 1.598(13) . ?
C14B H14B 0.9800 . ?
C15B C16B 1.505(13) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B C17B 1.476(14) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.531(14) . ?
C17B H17B 0.9800 . ?
C18B C19B 1.489(17) . ?
C18B C27B 1.581(16) . ?
C18B H18B 0.9800 . ?
C19B C20B 1.494(11) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B C21B 1.490(11) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B C22B 1.484(10) . ?
C21B C25B 1.501(11) . ?
C21B H21B 0.9800 . ?
C22B C24B 1.492(12) . ?
C22B C23B 1.489(12) . ?
C22B H22B 0.9800 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B C26B 1.504(12) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
O1C C1C 1.416(11) . ?
O1C H1OC 0.8200 . ?
C1C C2C 1.509(13) . ?
C1C C6C 1.509(14) . ?
C1C H1C 0.9800 . ?
C6C C5C 1.508(15) . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C5C C7C 1.393(15) . ?
C5C C4C 1.450(15) . ?
C4C C29C 1.520(13) . ?
C4C C3C 1.615(14) . ?
C4C C10C 1.640(14) . ?
C3C C2C 1.533(15) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C7C C8C 1.403(13) . ?
C7C H7C 0.9300 . ?
C8C C9C 1.568(14) . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C9C C10C 1.417(14) . ?
C9C C14C 1.555(13) . ?
C9C H9C 0.9800 . ?
C10C C11C 1.578(15) . ?
C10C H10C 0.9800 . ?
C11C C12C 1.541(15) . ?
C11C H11E 0.9700 . ?
C11C H11F 0.9700 . ?
C12C C13C 1.538(14) . ?
C12C H12E 0.9700 . ?
C12C H12F 0.9700 . ?
C13C C17C 1.553(14) . ?
C13C C28C 1.562(12) . ?
C13C C14C 1.562(15) . ?
C14C C15C 1.469(16) . ?
C14C H14C 0.9800 . ?
C15C C16C 1.481(15) . ?
C15C H15E 0.9700 . ?
C15C H15F 0.9700 . ?
C16C C17C 1.586(16) . ?
C16C H16E 0.9700 . ?
C16C H16F 0.9700 . ?
C17C C18C 1.551(14) . ?
C17C H17C 0.9800 . ?
C18C C27C 1.553(15) . ?
C18C C19C 1.567(10) . ?
C18C H18C 0.9800 . ?
C19C C20C 1.418(10) . ?
C19C H19E 0.9700 . ?
C19C H19F 0.9700 . ?
C20C C21C 1.480(10) . ?
C20C H20E 0.9700 . ?
C20C H20F 0.9700 . ?
C21C C22C 1.461(9) . ?
C21C C25C 1.500(10) . ?
C21C H21C 0.9800 . ?
C22C C23C 1.456(11) . ?
C22C C24C 1.488(10) . ?
C22C H22C 0.9800 . ?
C23C H23G 0.9600 . ?
C23C H23H 0.9600 . ?
C23C H23I 0.9600 . ?
C24C H24G 0.9600 . ?
C24C H24H 0.9600 . ?
C24C H24I 0.9600 . ?
C25C C26C 1.500(11) . ?
C25C H25E 0.9700 . ?
C25C H25F 0.9700 . ?
C26C H26H 0.9600 . ?
C26C H26I 0.9600 . ?
C26C H26J 0.9600 . ?
C27C H27H 0.9600 . ?
C27C H27I 0.9600 . ?
C27C H27J 0.9600 . ?
C28C H28G 0.9600 . ?
C28C H28H 0.9600 . ?
C28C H28I 0.9600 . ?
C29C H29G 0.9600 . ?
C29C H29H 0.9600 . ?
C29C H29I 0.9600 . ?
O1D C1D 1.401(12) . ?
O1D H1DO 0.8200 . ?
C1D C2D 1.485(14) . ?
C1D C6D 1.597(14) . ?
C1D H1D 0.9800 . ?
C2D C3D 1.532(14) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C3D C4D 1.435(14) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C4D C10D 1.521(15) . ?
C4D C5D 1.528(14) . ?
C4D C29D 1.600(13) . ?
C5D C7D 1.414(10) . ?
C5D C6D 1.517(14) . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C7D C8D 1.472(15) . ?
C7D H7D 0.9300 . ?
C8D C9D 1.444(13) . ?
C8D H8DA 0.9700 . ?
C8D H8DB 0.9700 . ?
C9D C14D 1.569(13) . ?
C9D C10D 1.597(15) . ?
C9D H9D 0.9800 . ?
C10D C11D 1.432(15) . ?
C10D H10D 0.9800 . ?
C11D C12D 1.547(13) . ?
C11D H11G 0.9700 . ?
C11D H11H 0.9700 . ?
C12D C13D 1.506(15) . ?
C12D H12G 0.9700 . ?
C12D H12H 0.9700 . ?
C13D C14D 1.534(14) . ?
C13D C28D 1.564(13) . ?
C13D C17D 1.620(13) . ?
C14D C15D 1.523(14) . ?
C14D H14D 0.9800 . ?
C15D C16D 1.624(15) . ?
C15D H15G 0.9700 . ?
C15D H15H 0.9700 . ?
C16D C17D 1.444(15) . ?
C16D H16G 0.9700 . ?
C16D H16H 0.9700 . ?
C17D C18D 1.538(14) . ?
C17D H17D 0.9800 . ?
C18D C27D 1.464(16) . ?
C18D C19D 1.567(16) . ?
C18D H18D 0.9800 . ?
C19D C20D 1.505(15) . ?
C19D H19G 0.9700 . ?
C19D H19H 0.9700 . ?
C20D C21D 1.488(9) . ?
C20D H20G 0.9700 . ?
C20D H20H 0.9700 . ?
C21D C25D 1.498(10) . ?
C21D C22D 1.500(9) . ?
C21D H21D 0.9800 . ?
C22D C24D 1.480(10) . ?
C22D C23D 1.500(10) . ?
C22D H22D 0.9800 . ?
C23D H23J 0.9600 . ?
C23D H23K 0.9600 . ?
C23D H23L 0.9600 . ?
C24D H24J 0.9600 . ?
C24D H24K 0.9600 . ?
C24D H24L 0.9600 . ?
C25D C26D 1.488(11) . ?
C25D H25G 0.9700 . ?
C25D H25H 0.9700 . ?
C26D H26K 0.9600 . ?
C26D H26L 0.9600 . ?
C26D H26M 0.9600 . ?
C27D H27K 0.9600 . ?
C27D H27L 0.9600 . ?
C27D H27M 0.9600 . ?
C28D H28J 0.9600 . ?
C28D H28K 0.9600 . ?
C28D H28L 0.9600 . ?
C29D H29J 0.9600 . ?
C29D H29K 0.9600 . ?
C29D H29L 0.9600 . ?
O1 C1 1.205(18) . ?
O2 C1 1.368(16) . ?
O2 H2O 0.8200 . ?
C1 C4 1.452(18) . ?
C4 C5 1.576(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1W C1W 1.20(2) . ?
C1W C2W 1.49(2) . ?
C2W H2WA 0.9600 . ?
C2W H2WB 0.9600 . ?
C2W H2WC 0.9600 . ?

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
C1A O1A H1AO 109.5 . . ?
C2A C1A O1A 121.8(8) . . ?
C2A C1A C6A 107.3(8) . . ?
O1A C1A C6A 110.0(7) . . ?
C2A C1A H1A 105.5 . . ?
O1A C1A H1A 105.5 . . ?
C6A C1A H1A 105.5 . . ?
C1A C2A C3A 119.3(10) . . ?
C1A C2A H2A 107.5 . . ?
C3A C2A H2A 107.5 . . ?
C1A C2A H2B 107.5 . . ?
C3A C2A H2B 107.5 . . ?
H2A C2A H2B 107.0 . . ?
C2A C3A C4A 112.2(9) . . ?
C2A C3A H3AA 109.2 . . ?
C4A C3A H3AA 109.2 . . ?
C2A C3A H3AB 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
H3AA C3A H3AB 107.9 . . ?
C5A C4A C3A 111.7(8) . . ?
C5A C4A C29A 109.8(8) . . ?
C3A C4A C29A 108.5(8) . . ?
C5A C4A C10A 108.6(8) . . ?
C3A C4A C10A 106.8(7) . . ?
C29A C4A C10A 111.4(7) . . ?
C7A C5A C4A 125.9(9) . . ?
C7A C5A C6A 115.5(9) . . ?
C4A C5A C6A 118.1(9) . . ?
C5A C6A C1A 109.9(8) . . ?
C5A C6A H6AA 109.7 . . ?
C1A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
C1A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C5A C7A C8A 122.5(10) . . ?
C5A C7A H7A 118.8 . . ?
C8A C7A H7A 118.8 . . ?
C9A C8A C7A 116.0(10) . . ?
C9A C8A H8AA 108.3 . . ?
C7A C8A H8AA 108.3 . . ?
C9A C8A H8AB 108.3 . . ?
C7A C8A H8AB 108.3 . . ?
H8AA C8A H8AB 107.4 . . ?
C8A C9A C14A 116.5(9) . . ?
C8A C9A C10A 111.9(8) . . ?
C14A C9A C10A 105.4(7) . . ?
C8A C9A H9A 107.6 . . ?
C14A C9A H9A 107.6 . . ?
C10A C9A H9A 107.6 . . ?
C11A C10A C4A 115.2(9) . . ?
C11A C10A C9A 111.7(8) . . ?
C4A C10A C9A 110.4(7) . . ?
C11A C10A H10A 106.3 . . ?
C4A C10A H10A 106.3 . . ?
C9A C10A H10A 106.3 . . ?
C10A C11A C12A 115.4(10) . . ?
C10A C11A H11A 108.4 . . ?
C12A C11A H11A 108.4 . . ?
C10A C11A H11B 108.4 . . ?
C12A C11A H11B 108.4 . . ?
H11A C11A H11B 107.5 . . ?
C13A C12A C11A 108.5(8) . . ?
C13A C12A H12A 110.0 . . ?
C11A C12A H12A 110.0 . . ?
C13A C12A H12B 110.0 . . ?
C11A C12A H12B 110.0 . . ?
H12A C12A H12B 108.4 . . ?
C12A C13A C14A 110.5(7) . . ?
C12A C13A C28A 109.3(8) . . ?
C14A C13A C28A 112.8(8) . . ?
C12A C13A C17A 115.4(7) . . ?
C14A C13A C17A 97.8(7) . . ?
C28A C13A C17A 110.8(7) . . ?
C13A C14A C9A 116.8(8) . . ?
C13A C14A C15A 108.1(7) . . ?
C9A C14A C15A 116.3(8) . . ?
C13A C14A H14A 104.7 . . ?
C9A C14A H14A 104.7 . . ?
C15A C14A H14A 104.7 . . ?
C16A C15A C14A 100.9(8) . . ?
C16A C15A H15A 111.6 . . ?
C14A C15A H15A 111.6 . . ?
C16A C15A H15B 111.6 . . ?
C14A C15A H15B 111.6 . . ?
H15A C15A H15B 109.4 . . ?
C15A C16A C17A 107.9(8) . . ?
C15A C16A H16A 110.1 . . ?
C17A C16A H16A 110.1 . . ?
C15A C16A H16B 110.1 . . ?
C17A C16A H16B 110.1 . . ?
H16A C16A H16B 108.4 . . ?
C16A C17A C13A 104.3(7) . . ?
C16A C17A C18A 108.3(8) . . ?
C13A C17A C18A 118.9(7) . . ?
C16A C17A H17A 108.3 . . ?
C13A C17A H17A 108.3 . . ?
C18A C17A H17A 108.3 . . ?
C27A C18A C17A 111.3(9) . . ?
C27A C18A C19A 108.4(10) . . ?
C17A C18A C19A 110.1(9) . . ?
C27A C18A H18A 109.0 . . ?
C17A C18A H18A 109.0 . . ?
C19A C18A H18A 109.0 . . ?
C20A C19A C18A 114.7(10) . . ?
C20A C19A H19A 108.6 . . ?
C18A C19A H19A 108.6 . . ?
C20A C19A H19B 108.6 . . ?
C18A C19A H19B 108.6 . . ?
H19A C19A H19B 107.6 . . ?
C19A C20A C21A 111.5(10) . . ?
C19A C20A H20A 109.3 . . ?
C21A C20A H20A 109.3 . . ?
C19A C20A H20B 109.3 . . ?
C21A C20A H20B 109.3 . . ?
H20A C20A H20B 108.0 . . ?
C25A C21A C22A 117.6(12) . . ?
C25A C21A C20A 110.6(11) . . ?
C22A C21A C20A 108.3(10) . . ?
C25A C21A H21A 106.6 . . ?
C22A C21A H21A 106.6 . . ?
C20A C21A H21A 106.6 . . ?
C24A C22A C23A 107.8(12) . . ?
C24A C22A C21A 110.1(12) . . ?
C23A C22A C21A 112.9(11) . . ?
C24A C22A H22A 108.7 . . ?
C23A C22A H22A 108.7 . . ?
C21A C22A H22A 108.7 . . ?
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 . . ?
C26A C25A C21A 116.1(13) . . ?
C26A C25A H25A 108.3 . . ?
C21A C25A H25A 108.3 . . ?
C26A C25A H25B 108.3 . . ?
C21A C25A H25B 108.3 . . ?
H25A C25A H25B 107.4 . . ?
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 112.1(8) . . ?
O1B C1B C2B 111.5(8) . . ?
C6B C1B C2B 107.9(9) . . ?
O1B C1B H1B 108.4 . . ?
C6B C1B H1B 108.4 . . ?
C2B C1B H1B 108.4 . . ?
C3B C2B C1B 113.8(9) . . ?
C3B C2B H2BA 108.8 . . ?
C1B C2B H2BA 108.8 . . ?
C3B C2B H2BB 108.8 . . ?
C1B C2B H2BB 108.8 . . ?
H2BA C2B H2BB 107.7 . . ?
C2B C3B C4B 114.2(9) . . ?
C2B C3B H3BA 108.7 . . ?
C4B C3B H3BA 108.7 . . ?
C2B C3B H3BB 108.7 . . ?
C4B C3B H3BB 108.7 . . ?
H3BA C3B H3BB 107.6 . . ?
C5B C4B C10B 110.2(9) . . ?
C5B C4B C3B 110.0(9) . . ?
C10B C4B C3B 112.1(8) . . ?
C5B C4B C29B 107.5(9) . . ?
C10B C4B C29B 112.8(8) . . ?
C3B C4B C29B 103.9(9) . . ?
C7B C5B C4B 124.1(11) . . ?
C7B C5B C6B 118.6(10) . . ?
C4B C5B C6B 117.3(10) . . ?
C1B C6B C5B 114.0(8) . . ?
C1B C6B H6BA 108.8 . . ?
C5B C6B H6BA 108.8 . . ?
C1B C6B H6BB 108.8 . . ?
C5B C6B H6BB 108.8 . . ?
H6BA C6B H6BB 107.7 . . ?
C5B C7B C8B 126.4(12) . . ?
C5B C7B H7B 116.8 . . ?
C8B C7B H7B 116.8 . . ?
C7B C8B C9B 109.9(9) . . ?
C7B C8B H8BA 109.7 . . ?
C9B C8B H8BA 109.7 . . ?
C7B C8B H8BB 109.7 . . ?
C9B C8B H8BB 109.7 . . ?
H8BA C8B H8BB 108.2 . . ?
C10B C9B C14B 110.4(7) . . ?
C10B C9B C8B 111.3(7) . . ?
C14B C9B C8B 111.3(8) . . ?
C10B C9B H9B 107.9 . . ?
C14B C9B H9B 107.9 . . ?
C8B C9B H9B 107.9 . . ?
C9B C10B C4B 114.1(8) . . ?
C9B C10B C11B 111.1(7) . . ?
C4B C10B C11B 113.5(8) . . ?
C9B C10B H10B 105.8 . . ?
C4B C10B H10B 105.8 . . ?
C11B C10B H10B 105.8 . . ?
C12B C11B C10B 112.9(8) . . ?
C12B C11B H11C 109.0 . . ?
C10B C11B H11C 109.0 . . ?
C12B C11B H11D 109.0 . . ?
C10B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
C13B C12B C11B 109.7(8) . . ?
C13B C12B H12C 109.7 . . ?
C11B C12B H12C 109.7 . . ?
C13B C12B H12D 109.7 . . ?
C11B C12B H12D 109.7 . . ?
H12C C12B H12D 108.2 . . ?
C14B C13B C12B 109.0(8) . . ?
C14B C13B C28B 113.0(8) . . ?
C12B C13B C28B 109.7(8) . . ?
C14B C13B C17B 100.8(8) . . ?
C12B C13B C17B 116.5(8) . . ?
C28B C13B C17B 107.7(8) . . ?
C13B C14B C9B 117.5(8) . . ?
C13B C14B C15B 104.3(8) . . ?
C9B C14B C15B 120.6(7) . . ?
C13B C14B H14B 104.2 . . ?
C9B C14B H14B 104.2 . . ?
C15B C14B H14B 104.2 . . ?
C16B C15B C14B 103.6(8) . . ?
C16B C15B H15C 111.0 . . ?
C14B C15B H15C 111.0 . . ?
C16B C15B H15D 111.0 . . ?
C14B C15B H15D 111.0 . . ?
H15C C15B H15D 109.0 . . ?
C17B C16B C15B 107.4(8) . . ?
C17B C16B H16C 110.2 . . ?
C15B C16B H16C 110.2 . . ?
C17B C16B H16D 110.2 . . ?
C15B C16B H16D 110.2 . . ?
H16C C16B H16D 108.5 . . ?
C16B C17B C18B 114.0(9) . . ?
C16B C17B C13B 106.8(8) . . ?
C18B C17B C13B 120.2(9) . . ?
C16B C17B H17B 104.8 . . ?
C18B C17B H17B 104.8 . . ?
C13B C17B H17B 104.8 . . ?
C19B C18B C17B 112.5(10) . . ?
C19B C18B C27B 108.1(11) . . ?
C17B C18B C27B 112.7(9) . . ?
C19B C18B H18B 107.8 . . ?
C17B C18B H18B 107.8 . . ?
C27B C18B H18B 107.8 . . ?
C18B C19B C20B 118.7(12) . . ?
C18B C19B H19C 107.6 . . ?
C20B C19B H19C 107.6 . . ?
C18B C19B H19D 107.6 . . ?
C20B C19B H19D 107.6 . . ?
H19C C19B H19D 107.1 . . ?
C21B C20B C19B 114.2(11) . . ?
C21B C20B H20C 108.7 . . ?
C19B C20B H20C 108.7 . . ?
C21B C20B H20D 108.7 . . ?
C19B C20B H20D 108.7 . . ?
H20C C20B H20D 107.6 . . ?
C22B C21B C20B 115.1(9) . . ?
C22B C21B C25B 113.7(9) . . ?
C20B C21B C25B 114.6(14) . . ?
C22B C21B H21B 103.9 . . ?
C20B C21B H21B 103.9 . . ?
C25B C21B H21B 103.9 . . ?
C21B C22B C24B 114.4(11) . . ?
C21B C22B C23B 108.2(9) . . ?
C24B C22B C23B 107.8(10) . . ?
C21B C22B H22B 108.8 . . ?
C24B C22B H22B 108.8 . . ?
C23B C22B H22B 108.8 . . ?
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 106.1(10) . . ?
C21B C25B H25C 110.5 . . ?
C26B C25B H25C 110.5 . . ?
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 H1OC 109.5 . . ?
O1C C1C C2C 112.9(8) . . ?
O1C C1C C6C 109.1(8) . . ?
C2C C1C C6C 112.4(8) . . ?
O1C C1C H1C 107.4 . . ?
C2C C1C H1C 107.4 . . ?
C6C C1C H1C 107.4 . . ?
C1C C6C C5C 112.1(9) . . ?
C1C C6C H6CA 109.2 . . ?
C5C C6C H6CA 109.2 . . ?
C1C C6C H6CB 109.2 . . ?
C5C C6C H6CB 109.2 . . ?
H6CA C6C H6CB 107.9 . . ?
C7C C5C C4C 124.0(9) . . ?
C7C C5C C6C 120.2(9) . . ?
C4C C5C C6C 115.8(9) . . ?
C5C C4C C29C 111.0(8) . . ?
C5C C4C C3C 113.2(9) . . ?
C29C C4C C3C 108.2(8) . . ?
C5C C4C C10C 109.4(8) . . ?
C29C C4C C10C 107.9(8) . . ?
C3C C4C C10C 106.9(8) . . ?
C2C C3C C4C 110.0(8) . . ?
C2C C3C H3CA 109.7 . . ?
C4C C3C H3CA 109.7 . . ?
C2C C3C H3CB 109.7 . . ?
C4C C3C H3CB 109.7 . . ?
H3CA C3C H3CB 108.2 . . ?
C1C C2C C3C 111.5(8) . . ?
C1C C2C H2CA 109.3 . . ?
C3C C2C H2CA 109.3 . . ?
C1C C2C H2CB 109.3 . . ?
C3C C2C H2CB 109.3 . . ?
H2CA C2C H2CB 108.0 . . ?
C5C C7C C8C 123.5(10) . . ?
C5C C7C H7C 118.3 . . ?
C8C C7C H7C 118.3 . . ?
C7C C8C C9C 114.6(9) . . ?
C7C C8C H8CA 108.6 . . ?
C9C C8C H8CA 108.6 . . ?
C7C C8C H8CB 108.6 . . ?
C9C C8C H8CB 108.6 . . ?
H8CA C8C H8CB 107.6 . . ?
C10C C9C C14C 112.7(8) . . ?
C10C C9C C8C 110.2(8) . . ?
C14C C9C C8C 108.2(8) . . ?
C10C C9C H9C 108.5 . . ?
C14C C9C H9C 108.5 . . ?
C8C C9C H9C 108.5 . . ?
C9C C10C C11C 116.5(9) . . ?
C9C C10C C4C 113.0(8) . . ?
C11C C10C C4C 111.6(8) . . ?
C9C C10C H10C 104.8 . . ?
C11C C10C H10C 104.8 . . ?
C4C C10C H10C 104.8 . . ?
C12C C11C C10C 114.1(9) . . ?
C12C C11C H11E 108.7 . . ?
C10C C11C H11E 108.7 . . ?
C12C C11C H11F 108.7 . . ?
C10C C11C H11F 108.7 . . ?
H11E C11C H11F 107.6 . . ?
C11C C12C C13C 111.4(8) . . ?
C11C C12C H12E 109.3 . . ?
C13C C12C H12E 109.3 . . ?
C11C C12C H12F 109.3 . . ?
C13C C12C H12F 109.3 . . ?
H12E C12C H12F 108.0 . . ?
C12C C13C C17C 118.3(8) . . ?
C12C C13C C28C 106.3(8) . . ?
C17C C13C C28C 105.9(8) . . ?
C12C C13C C14C 113.1(8) . . ?
C17C C13C C14C 99.8(8) . . ?
C28C C13C C14C 113.4(8) . . ?
C15C C14C C9C 124.1(10) . . ?
C15C C14C C13C 105.7(9) . . ?
C9C C14C C13C 110.9(8) . . ?
C15C C14C H14C 104.8 . . ?
C9C C14C H14C 104.8 . . ?
C13C C14C H14C 104.8 . . ?
C14C C15C C16C 106.9(10) . . ?
C14C C15C H15E 110.3 . . ?
C16C C15C H15E 110.3 . . ?
C14C C15C H15F 110.3 . . ?
C16C C15C H15F 110.3 . . ?
H15E C15C H15F 108.6 . . ?
C15C C16C C17C 106.7(9) . . ?
C15C C16C H16E 110.4 . . ?
C17C C16C H16E 110.4 . . ?
C15C C16C H16F 110.4 . . ?
C17C C16C H16F 110.4 . . ?
H16E C16C H16F 108.6 . . ?
C18C C17C C13C 124.3(9) . . ?
C18C C17C C16C 112.1(9) . . ?
C13C C17C C16C 103.9(8) . . ?
C18C C17C H17C 105.0 . . ?
C13C C17C H17C 105.0 . . ?
C16C C17C H17C 105.0 . . ?
C17C C18C C27C 109.9(8) . . ?
C17C C18C C19C 114.3(9) . . ?
C27C C18C C19C 113.7(10) . . ?
C17C C18C H18C 106.1 . . ?
C27C C18C H18C 106.1 . . ?
C19C C18C H18C 106.1 . . ?
C20C C19C C18C 122.2(10) . . ?
C20C C19C H19E 106.8 . . ?
C18C C19C H19E 106.8 . . ?
C20C C19C H19F 106.8 . . ?
C18C C19C H19F 106.8 . . ?
H19E C19C H19F 106.6 . . ?
C19C C20C C21C 116.2(10) . . ?
C19C C20C H20E 108.2 . . ?
C21C C20C H20E 108.2 . . ?
C19C C20C H20F 108.2 . . ?
C21C C20C H20F 108.2 . . ?
H20E C20C H20F 107.4 . . ?
C22C C21C C20C 102.6(7) . . ?
C22C C21C C25C 109.4(7) . . ?
C20C C21C C25C 110.6(9) . . ?
C22C C21C H21C 111.3 . . ?
C20C C21C H21C 111.3 . . ?
C25C C21C H21C 111.3 . . ?
C23C C22C C21C 110.1(8) . . ?
C23C C22C C24C 112.0(9) . . ?
C21C C22C C24C 117.2(9) . . ?
C23C C22C H22C 105.5 . . ?
C21C C22C H22C 105.5 . . ?
C24C C22C H22C 105.5 . . ?
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 106.3(8) . . ?
C21C C25C H25E 110.5 . . ?
C26C C25C H25E 110.5 . . ?
C21C C25C H25F 110.5 . . ?
C26C C25C H25F 110.5 . . ?
H25E C25C H25F 108.7 . . ?
C25C C26C H26H 109.5 . . ?
C25C C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C25C C26C H26J 109.5 . . ?
H26H C26C H26J 109.5 . . ?
H26I C26C H26J 109.5 . . ?
C18C C27C H27H 109.5 . . ?
C18C C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C18C C27C H27J 109.5 . . ?
H27H C27C H27J 109.5 . . ?
H27I C27C H27J 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 112.3(9) . . ?
O1D C1D C6D 112.6(9) . . ?
C2D C1D C6D 104.8(8) . . ?
O1D C1D H1D 109.0 . . ?
C2D C1D H1D 109.0 . . ?
C6D C1D H1D 109.0 . . ?
C1D C2D C3D 109.7(9) . . ?
C1D C2D H2DA 109.7 . . ?
C3D C2D H2DA 109.7 . . ?
C1D C2D H2DB 109.7 . . ?
C3D C2D H2DB 109.7 . . ?
H2DA C2D H2DB 108.2 . . ?
C4D C3D C2D 116.0(9) . . ?
C4D C3D H3DA 108.3 . . ?
C2D C3D H3DA 108.3 . . ?
C4D C3D H3DB 108.3 . . ?
C2D C3D H3DB 108.3 . . ?
H3DA C3D H3DB 107.4 . . ?
C3D C4D C10D 110.4(9) . . ?
C3D C4D C5D 107.9(8) . . ?
C10D C4D C5D 112.0(9) . . ?
C3D C4D C29D 111.5(9) . . ?
C10D C4D C29D 108.7(8) . . ?
C5D C4D C29D 106.3(8) . . ?
C7D C5D C6D 115.5(9) . . ?
C7D C5D C4D 126.7(9) . . ?
C6D C5D C4D 117.8(9) . . ?
C5D C6D C1D 111.7(9) . . ?
C5D C6D H6DA 109.3 . . ?
C1D C6D H6DA 109.3 . . ?
C5D C6D H6DB 109.3 . . ?
C1D C6D H6DB 109.3 . . ?
H6DA C6D H6DB 107.9 . . ?
C5D C7D C8D 116.4(10) . . ?
C5D C7D H7D 121.8 . . ?
C8D C7D H7D 121.8 . . ?
C9D C8D C7D 117.4(9) . . ?
C9D C8D H8DA 108.0 . . ?
C7D C8D H8DA 108.0 . . ?
C9D C8D H8DB 108.0 . . ?
C7D C8D H8DB 108.0 . . ?
H8DA C8D H8DB 107.2 . . ?
C8D C9D C14D 109.2(8) . . ?
C8D C9D C10D 113.8(8) . . ?
C14D C9D C10D 106.5(8) . . ?
C8D C9D H9D 109.1 . . ?
C14D C9D H9D 109.1 . . ?
C10D C9D H9D 109.1 . . ?
C11D C10D C4D 119.0(10) . . ?
C11D C10D C9D 114.3(9) . . ?
C4D C10D C9D 108.6(9) . . ?
C11D C10D H10D 104.4 . . ?
C4D C10D H10D 104.4 . . ?
C9D C10D H10D 104.4 . . ?
C10D C11D C12D 117.6(9) . . ?
C10D C11D H11G 107.9 . . ?
C12D C11D H11G 107.9 . . ?
C10D C11D H11H 107.9 . . ?
C12D C11D H11H 107.9 . . ?
H11G C11D H11H 107.2 . . ?
C13D C12D C11D 112.2(9) . . ?
C13D C12D H12G 109.2 . . ?
C11D C12D H12G 109.2 . . ?
C13D C12D H12H 109.2 . . ?
C11D C12D H12H 109.2 . . ?
H12G C12D H12H 107.9 . . ?
C12D C13D C14D 108.3(8) . . ?
C12D C13D C28D 109.8(9) . . ?
C14D C13D C28D 112.5(8) . . ?
C12D C13D C17D 120.0(9) . . ?
C14D C13D C17D 98.7(8) . . ?
C28D C13D C17D 107.3(7) . . ?
C15D C14D C13D 105.6(7) . . ?
C15D C14D C9D 117.4(8) . . ?
C13D C14D C9D 116.9(8) . . ?
C15D C14D H14D 105.3 . . ?
C13D C14D H14D 105.3 . . ?
C9D C14D H14D 105.3 . . ?
C14D C15D C16D 102.3(9) . . ?
C14D C15D H15G 111.3 . . ?
C16D C15D H15G 111.3 . . ?
C14D C15D H15H 111.3 . . ?
C16D C15D H15H 111.3 . . ?
H15G C15D H15H 109.2 . . ?
C17D C16D C15D 107.7(9) . . ?
C17D C16D H16G 110.2 . . ?
C15D C16D H16G 110.2 . . ?
C17D C16D H16H 110.2 . . ?
C15D C16D H16H 110.2 . . ?
H16G C16D H16H 108.5 . . ?
C16D C17D C18D 112.5(8) . . ?
C16D C17D C13D 104.8(8) . . ?
C18D C17D C13D 113.9(8) . . ?
C16D C17D H17D 108.5 . . ?
C18D C17D H17D 108.5 . . ?
C13D C17D H17D 108.5 . . ?
C27D C18D C17D 114.6(9) . . ?
C27D C18D C19D 112.6(11) . . ?
C17D C18D C19D 106.4(9) . . ?
C27D C18D H18D 107.6 . . ?
C17D C18D H18D 107.6 . . ?
C19D C18D H18D 107.6 . . ?
C20D C19D C18D 120.4(10) . . ?
C20D C19D H19G 107.2 . . ?
C18D C19D H19G 107.2 . . ?
C20D C19D H19H 107.2 . . ?
C18D C19D H19H 107.2 . . ?
H19G C19D H19H 106.9 . . ?
C21D C20D C19D 114.4(9) . . ?
C21D C20D H20G 108.7 . . ?
C19D C20D H20G 108.7 . . ?
C21D C20D H20H 108.7 . . ?
C19D C20D H20H 108.7 . . ?
H20G C20D H20H 107.6 . . ?
C20D C21D C25D 114.2(10) . . ?
C20D C21D C22D 114.1(8) . . ?
C25D C21D C22D 114.4(8) . . ?
C20D C21D H21D 104.2 . . ?
C25D C21D H21D 104.2 . . ?
C22D C21D H21D 104.2 . . ?
C24D C22D C21D 112.9(8) . . ?
C24D C22D C23D 113.0(9) . . ?
C21D C22D C23D 113.9(9) . . ?
C24D C22D H22D 105.3 . . ?
C21D C22D H22D 105.3 . . ?
C23D C22D H22D 105.3 . . ?
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 . . ?
C26D C25D C21D 109.2(9) . . ?
C26D C25D H25G 109.8 . . ?
C21D C25D H25G 109.8 . . ?
C26D C25D H25H 109.8 . . ?
C21D C25D H25H 109.8 . . ?
H25G C25D H25H 108.3 . . ?
C25D C26D H26K 109.5 . . ?
C25D C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
C25D C26D H26M 109.5 . . ?
H26K C26D H26M 109.5 . . ?
H26L C26D H26M 109.5 . . ?
C18D C27D H27K 109.5 . . ?
C18D C27D H27L 109.5 . . ?
H27K C27D H27L 109.5 . . ?
C18D C27D H27M 109.5 . . ?
H27K C27D H27M 109.5 . . ?
H27L C27D H27M 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 . . ?
C1 O2 H2O 109.5 . . ?
O1 C1 O2 115.0(14) . . ?
O1 C1 C4 126.9(15) . . ?
O2 C1 C4 117.8(14) . . ?
C1 C4 C5 115.4(11) . . ?
C1 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C1 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1W C1W C2W 164(2) . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?

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
O1A C1A C2A C3A -172.5(8) . . . . ?
C6A C1A C2A C3A 59.6(11) . . . . ?
C1A C2A C3A C4A -57.3(13) . . . . ?
C2A C3A C4A C5A 42.2(11) . . . . ?
C2A C3A C4A C29A -79.0(11) . . . . ?
C2A C3A C4A C10A 160.9(8) . . . . ?
C3A C4A C5A C7A 147.8(10) . . . . ?
C29A C4A C5A C7A -91.8(12) . . . . ?
C10A C4A C5A C7A 30.2(12) . . . . ?
C3A C4A C5A C6A -41.7(11) . . . . ?
C29A C4A C5A C6A 78.7(10) . . . . ?
C10A C4A C5A C6A -159.3(8) . . . . ?
C7A C5A C6A C1A -143.1(9) . . . . ?
C4A C5A C6A C1A 45.4(11) . . . . ?
C2A C1A C6A C5A -50.3(10) . . . . ?
O1A C1A C6A C5A 175.3(7) . . . . ?
C4A C5A C7A C8A -11.6(16) . . . . ?
C6A C5A C7A C8A 177.7(9) . . . . ?
C5A C7A C8A C9A 13.9(14) . . . . ?
C7A C8A C9A C14A -156.3(8) . . . . ?
C7A C8A C9A C10A -35.1(11) . . . . ?
C5A C4A C10A C11A -176.6(8) . . . . ?
C3A C4A C10A C11A 62.8(10) . . . . ?
C29A C4A C10A C11A -55.5(10) . . . . ?
C5A C4A C10A C9A -48.9(9) . . . . ?
C3A C4A C10A C9A -169.5(8) . . . . ?
C29A C4A C10A C9A 72.1(10) . . . . ?
C8A C9A C10A C11A -176.3(8) . . . . ?
C14A C9A C10A C11A -48.8(10) . . . . ?
C8A C9A C10A C4A 54.1(10) . . . . ?
C14A C9A C10A C4A -178.4(7) . . . . ?
C4A C10A C11A C12A -178.1(7) . . . . ?
C9A C10A C11A C12A 54.9(10) . . . . ?
C10A C11A C12A C13A -58.2(10) . . . . ?
C11A C12A C13A C14A 56.0(10) . . . . ?
C11A C12A C13A C28A -68.6(10) . . . . ?
C11A C12A C13A C17A 165.8(8) . . . . ?
C12A C13A C14A C9A -59.9(9) . . . . ?
C28A C13A C14A C9A 62.7(10) . . . . ?
C17A C13A C14A C9A 179.2(7) . . . . ?
C12A C13A C14A C15A 166.6(7) . . . . ?
C28A C13A C14A C15A -70.8(10) . . . . ?
C17A C13A C14A C15A 45.7(8) . . . . ?
C8A C9A C14A C13A 177.2(8) . . . . ?
C10A C9A C14A C13A 52.5(9) . . . . ?
C8A C9A C14A C15A -53.1(11) . . . . ?
C10A C9A C14A C15A -177.8(8) . . . . ?
C13A C14A C15A C16A -32.6(9) . . . . ?
C9A C14A C15A C16A -166.4(8) . . . . ?
C14A C15A C16A C17A 4.9(10) . . . . ?
C15A C16A C17A C13A 22.4(9) . . . . ?
C15A C16A C17A C18A 150.0(8) . . . . ?
C12A C13A C17A C16A -157.4(8) . . . . ?
C14A C13A C17A C16A -40.3(8) . . . . ?
C28A C13A C17A C16A 77.7(9) . . . . ?
C12A C13A C17A C18A 81.9(10) . . . . ?
C14A C13A C17A C18A -161.0(8) . . . . ?
C28A C13A C17A C18A -43.0(11) . . . . ?
C16A C17A C18A C27A -177.3(9) . . . . ?
C13A C17A C18A C27A -58.6(11) . . . . ?
C16A C17A C18A C19A 62.6(10) . . . . ?
C13A C17A C18A C19A -178.8(8) . . . . ?
C27A C18A C19A C20A 63.0(12) . . . . ?
C17A C18A C19A C20A -175.1(10) . . . . ?
C18A C19A C20A C21A 67.8(14) . . . . ?
C19A C20A C21A C25A 45.7(16) . . . . ?
C19A C20A C21A C22A 175.9(12) . . . . ?
C25A C21A C22A C24A -53.2(17) . . . . ?
C20A C21A C22A C24A -179.5(12) . . . . ?
C25A C21A C22A C23A -173.7(12) . . . . ?
C20A C21A C22A C23A 60.0(15) . . . . ?
C22A C21A C25A C26A -58.4(17) . . . . ?
C20A C21A C25A C26A 66.7(15) . . . . ?
O1B C1B C2B C3B -179.0(8) . . . . ?
C6B C1B C2B C3B 57.5(11) . . . . ?
C1B C2B C3B C4B -54.2(12) . . . . ?
C2B C3B C4B C5B 43.8(13) . . . . ?
C2B C3B C4B C10B 166.8(9) . . . . ?
C2B C3B C4B C29B -71.0(11) . . . . ?
C10B C4B C5B C7B 12.2(14) . . . . ?
C3B C4B C5B C7B 136.3(11) . . . . ?
C29B C4B C5B C7B -111.1(12) . . . . ?
C10B C4B C5B C6B -165.6(8) . . . . ?
C3B C4B C5B C6B -41.5(12) . . . . ?
C29B C4B C5B C6B 71.0(11) . . . . ?
O1B C1B C6B C5B -176.8(9) . . . . ?
C2B C1B C6B C5B -53.7(12) . . . . ?
C7B C5B C6B C1B -128.2(11) . . . . ?
C4B C5B C6B C1B 49.8(13) . . . . ?
C4B C5B C7B C8B 2.0(17) . . . . ?
C6B C5B C7B C8B 179.8(10) . . . . ?
C5B C7B C8B C9B 12.2(15) . . . . ?
C7B C8B C9B C10B -40.8(10) . . . . ?
C7B C8B C9B C14B -164.5(8) . . . . ?
C14B C9B C10B C4B -177.7(8) . . . . ?
C8B C9B C10B C4B 58.1(10) . . . . ?
C14B C9B C10B C11B -47.8(9) . . . . ?
C8B C9B C10B C11B -172.0(7) . . . . ?
C5B C4B C10B C9B -42.5(11) . . . . ?
C3B C4B C10B C9B -165.3(8) . . . . ?
C29B C4B C10B C9B 77.7(11) . . . . ?
C5B C4B C10B C11B -171.1(8) . . . . ?
C3B C4B C10B C11B 66.0(10) . . . . ?
C29B C4B C10B C11B -51.0(11) . . . . ?
C9B C10B C11B C12B 50.0(10) . . . . ?
C4B C10B C11B C12B -179.8(8) . . . . ?
C10B C11B C12B C13B -53.6(11) . . . . ?
C11B C12B C13B C14B 55.8(10) . . . . ?
C11B C12B C13B C28B -68.5(10) . . . . ?
C11B C12B C13B C17B 168.8(8) . . . . ?
C12B C13B C14B C9B -59.7(10) . . . . ?
C28B C13B C14B C9B 62.6(10) . . . . ?
C17B C13B C14B C9B 177.3(7) . . . . ?
C12B C13B C14B C15B 163.8(8) . . . . ?
C28B C13B C14B C15B -73.9(9) . . . . ?
C17B C13B C14B C15B 40.8(8) . . . . ?
C10B C9B C14B C13B 56.0(10) . . . . ?
C8B C9B C14B C13B -179.8(7) . . . . ?
C10B C9B C14B C15B -174.9(8) . . . . ?
C8B C9B C14B C15B -50.7(10) . . . . ?
C13B C14B C15B C16B -34.2(10) . . . . ?
C9B C14B C15B C16B -169.0(8) . . . . ?
C14B C15B C16B C17B 11.2(11) . . . . ?
C15B C16B C17B C18B 148.6(9) . . . . ?
C15B C16B C17B C13B 13.4(11) . . . . ?
C14B C13B C17B C16B -34.9(10) . . . . ?
C12B C13B C17B C16B -152.6(9) . . . . ?
C28B C13B C17B C16B 83.7(10) . . . . ?
C14B C13B C17B C18B -166.7(9) . . . . ?
C12B C13B C17B C18B 75.7(12) . . . . ?
C28B C13B C17B C18B -48.1(12) . . . . ?
C16B C17B C18B C19B 59.7(14) . . . . ?
C13B C17B C18B C19B -171.7(11) . . . . ?
C16B C17B C18B C27B -177.8(9) . . . . ?
C13B C17B C18B C27B -49.2(13) . . . . ?
C17B C18B C19B C20B -161.8(14) . . . . ?
C27B C18B C19B C20B 73.1(18) . . . . ?
C18B C19B C20B C21B -172.2(14) . . . . ?
C19B C20B C21B C22B 155.3(15) . . . . ?
C19B C20B C21B C25B -70.2(19) . . . . ?
C20B C21B C22B C24B -82.9(18) . . . . ?
C25B C21B C22B C24B 142.1(16) . . . . ?
C20B C21B C22B C23B 37.2(17) . . . . ?
C25B C21B C22B C23B -97.7(15) . . . . ?
C22B C21B C25B C26B 53.7(19) . . . . ?
C20B C21B C25B C26B -81.4(16) . . . . ?
O1C C1C C6C C5C -179.8(8) . . . . ?
C2C C1C C6C C5C -53.8(11) . . . . ?
C1C C6C C5C C7C -128.9(10) . . . . ?
C1C C6C C5C C4C 50.0(12) . . . . ?
C7C C5C C4C C29C -106.5(11) . . . . ?
C6C C5C C4C C29C 74.6(11) . . . . ?
C7C C5C C4C C3C 131.7(10) . . . . ?
C6C C5C C4C C3C -47.2(12) . . . . ?
C7C C5C C4C C10C 12.5(13) . . . . ?
C6C C5C C4C C10C -166.4(8) . . . . ?
C5C C4C C3C C2C 48.1(11) . . . . ?
C29C C4C C3C C2C -75.4(11) . . . . ?
C10C C4C C3C C2C 168.6(8) . . . . ?
O1C C1C C2C C3C -178.9(8) . . . . ?
C6C C1C C2C C3C 57.2(11) . . . . ?
C4C C3C C2C C1C -52.5(11) . . . . ?
C4C C5C C7C C8C 0.7(16) . . . . ?
C6C C5C C7C C8C 179.5(9) . . . . ?
C5C C7C C8C C9C 13.5(14) . . . . ?
C7C C8C C9C C10C -43.7(11) . . . . ?
C7C C8C C9C C14C -167.3(8) . . . . ?
C14C C9C C10C C11C -49.6(11) . . . . ?
C8C C9C C10C C11C -170.6(7) . . . . ?
C14C C9C C10C C4C 179.3(8) . . . . ?
C8C C9C C10C C4C 58.3(10) . . . . ?
C5C C4C C10C C9C -43.6(11) . . . . ?
C29C C4C C10C C9C 77.3(10) . . . . ?
C3C C4C C10C C9C -166.5(8) . . . . ?
C5C C4C C10C C11C -177.1(8) . . . . ?
C29C C4C C10C C11C -56.2(10) . . . . ?
C3C C4C C10C C11C 59.9(10) . . . . ?
C9C C10C C11C C12C 45.1(11) . . . . ?
C4C C10C C11C C12C 176.9(8) . . . . ?
C10C C11C C12C C13C -43.2(11) . . . . ?
C11C C12C C13C C17C 166.0(9) . . . . ?
C11C C12C C13C C28C -75.2(10) . . . . ?
C11C C12C C13C C14C 49.9(10) . . . . ?
C10C C9C C14C C15C -178.5(9) . . . . ?
C8C C9C C14C C15C -56.3(12) . . . . ?
C10C C9C C14C C13C 54.0(10) . . . . ?
C8C C9C C14C C13C 176.1(7) . . . . ?
C12C C13C C14C C15C 168.4(8) . . . . ?
C17C C13C C14C C15C 41.7(9) . . . . ?
C28C C13C C14C C15C -70.5(10) . . . . ?
C12C C13C C14C C9C -54.6(10) . . . . ?
C17C C13C C14C C9C 178.7(8) . . . . ?
C28C C13C C14C C9C 66.5(10) . . . . ?
C9C C14C C15C C16C -163.3(9) . . . . ?
C13C C14C C15C C16C -33.6(10) . . . . ?
C14C C15C C16C C17C 11.2(11) . . . . ?
C12C C13C C17C C18C 74.1(13) . . . . ?
C28C C13C C17C C18C -45.0(13) . . . . ?
C14C C13C C17C C18C -162.9(10) . . . . ?
C12C C13C C17C C16C -156.3(9) . . . . ?
C28C C13C C17C C16C 84.6(9) . . . . ?
C14C C13C C17C C16C -33.3(9) . . . . ?
C15C C16C C17C C18C 151.8(9) . . . . ?
C15C C16C C17C C13C 15.2(11) . . . . ?
C13C C17C C18C C27C -48.7(13) . . . . ?
C16C C17C C18C C27C -174.9(8) . . . . ?
C13C C17C C18C C19C -178.0(10) . . . . ?
C16C C17C C18C C19C 55.8(13) . . . . ?
C17C C18C C19C C20C -149.6(14) . . . . ?
C27C C18C C19C C20C 83.0(17) . . . . ?
C18C C19C C20C C21C -162.1(12) . . . . ?
C19C C20C C21C C22C -78.8(14) . . . . ?
C19C C20C C21C C25C 164.6(13) . . . . ?
C20C C21C C22C C23C -48.4(11) . . . . ?
C25C C21C C22C C23C 69.0(11) . . . . ?
C20C C21C C22C C24C -178.0(11) . . . . ?
C25C C21C C22C C24C -60.6(15) . . . . ?
C22C C21C C25C C26C -170.8(13) . . . . ?
C20C C21C C25C C26C -58.6(16) . . . . ?
O1D C1D C2D C3D -175.5(8) . . . . ?
C6D C1D C2D C3D 62.0(10) . . . . ?
C1D C2D C3D C4D -66.6(11) . . . . ?
C2D C3D C4D C10D 174.0(8) . . . . ?
C2D C3D C4D C5D 51.4(11) . . . . ?
C2D C3D C4D C29D -65.1(12) . . . . ?
C3D C4D C5D C7D 137.8(10) . . . . ?
C10D C4D C5D C7D 16.1(13) . . . . ?
C29D C4D C5D C7D -102.5(11) . . . . ?
C3D C4D C5D C6D -43.6(11) . . . . ?
C10D C4D C5D C6D -165.3(8) . . . . ?
C29D C4D C5D C6D 76.2(10) . . . . ?
C7D C5D C6D C1D -133.8(9) . . . . ?
C4D C5D C6D C1D 47.5(11) . . . . ?
O1D C1D C6D C5D -177.1(8) . . . . ?
C2D C1D C6D C5D -54.8(11) . . . . ?
C6D C5D C7D C8D 179.0(8) . . . . ?
C4D C5D C7D C8D -2.3(15) . . . . ?
C5D C7D C8D C9D 18.1(14) . . . . ?
C7D C8D C9D C14D -165.5(9) . . . . ?
C7D C8D C9D C10D -46.6(13) . . . . ?
C3D C4D C10D C11D 66.4(12) . . . . ?
C5D C4D C10D C11D -173.3(9) . . . . ?
C29D C4D C10D C11D -56.2(13) . . . . ?
C3D C4D C10D C9D -160.5(8) . . . . ?
C5D C4D C10D C9D -40.3(10) . . . . ?
C29D C4D C10D C9D 76.9(10) . . . . ?
C8D C9D C10D C11D -166.6(9) . . . . ?
C14D C9D C10D C11D -46.2(11) . . . . ?
C8D C9D C10D C4D 58.0(11) . . . . ?
C14D C9D C10D C4D 178.3(7) . . . . ?
C4D C10D C11D C12D 179.0(9) . . . . ?
C9D C10D C11D C12D 48.4(13) . . . . ?
C10D C11D C12D C13D -51.3(13) . . . . ?
C11D C12D C13D C14D 51.3(11) . . . . ?
C11D C12D C13D C28D -71.8(10) . . . . ?
C11D C12D C13D C17D 163.2(8) . . . . ?
C12D C13D C14D C15D 170.2(8) . . . . ?
C28D C13D C14D C15D -68.3(10) . . . . ?
C17D C13D C14D C15D 44.5(9) . . . . ?
C12D C13D C14D C9D -57.3(11) . . . . ?
C28D C13D C14D C9D 64.3(11) . . . . ?
C17D C13D C14D C9D 177.1(7) . . . . ?
C8D C9D C14D C15D -57.0(10) . . . . ?
C10D C9D C14D C15D 179.7(7) . . . . ?
C8D C9D C14D C13D 176.0(8) . . . . ?
C10D C9D C14D C13D 52.8(10) . . . . ?
C13D C14D C15D C16D -31.3(9) . . . . ?
C9D C14D C15D C16D -163.6(8) . . . . ?
C14D C15D C16D C17D 3.7(10) . . . . ?
C15D C16D C17D C18D 147.8(8) . . . . ?
C15D C16D C17D C13D 23.6(10) . . . . ?
C12D C13D C17D C16D -158.8(9) . . . . ?
C14D C13D C17D C16D -41.8(9) . . . . ?
C28D C13D C17D C16D 75.0(10) . . . . ?
C12D C13D C17D C18D 77.8(11) . . . . ?
C14D C13D C17D C18D -165.2(7) . . . . ?
C28D C13D C17D C18D -48.3(11) . . . . ?
C16D C17D C18D C27D -175.7(10) . . . . ?
C13D C17D C18D C27D -56.6(12) . . . . ?
C16D C17D C18D C19D 59.2(11) . . . . ?
C13D C17D C18D C19D 178.2(9) . . . . ?
C27D C18D C19D C20D 43.9(14) . . . . ?
C17D C18D C19D C20D 170.3(10) . . . . ?
C18D C19D C20D C21D 58.7(16) . . . . ?
C19D C20D C21D C25D 51.9(14) . . . . ?
C19D C20D C21D C22D -173.9(11) . . . . ?
C20D C21D C22D C24D -177.2(11) . . . . ?
C25D C21D C22D C24D -43.1(14) . . . . ?
C20D C21D C22D C23D 52.2(15) . . . . ?
C25D C21D C22D C23D -173.8(12) . . . . ?
C20D C21D C25D C26D 68.2(15) . . . . ?
C22D C21D C25D C26D -65.8(16) . . . . ?
O1 C1 C4 C5 176.9(18) . . . . ?
O2 C1 C4 C5 4(2) . . . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_023TB174_0ma_a1a
_database_code_depnum_ccdc_archive 'CCDC 2000526'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;University of Barcelona
Spain
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_mo_023TB174_0ma_a1a 
;
PROBLEM: The value of Rint is greater than 0.25 
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form 
# start Validation Reply Form
_vrf_PLAT733_mo_023TB174_0ma_a1a 
;
PROBLEM: Torsion Calc    178.8(8), Rep     179(99) ......       9.90 s.u.-R
RESPONSE: s.u.'s on the unit-cell dimensions are taken into account in the   
 calculation of expected s.u.'s. This may result in large differences   
 between expected and reported
;
# end Validation Reply Form 



# start Validation Reply Form
_vrf_THETM01_mo_023TB174_0ma_a1a 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form  . 



# start Validation Reply Form
_vrf_PLAT213_mo_023TB174_0ma_a1a 
;
PROBLEM: NonSolvent Resd 3  C   Ueq(max) / Ueq(min) Range   
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form  


# start Validation Reply Form
_vrf_PLAT220_mo_023TB174_0ma_a1a 
;
PROBLEM: NonSolvent Resd 3  C   Ueq(max) / Ueq(min) Range   
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form  

# start Validation Reply Form
_vrf_PLAT340_mo_023TB174_0ma_a1a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0137 Ang.   
RESPONSE:  The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained.
;
# end Validation Reply Form   
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H50 O), C6 H7 O5, H2 O'
_chemical_formula_sum            'C64 H109 O8'
_chemical_formula_weight         1006.51

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   77.42(2)
_cell_length_b                   7.6086(18)
_cell_length_c                   9.924(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.948(7)
_cell_angle_gamma                90
_cell_volume                     5845(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2187
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      18.85

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             2228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38307
_diffrn_reflns_av_unetI/netI     0.2313
_diffrn_reflns_av_R_equivalents  0.3422
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         22.238
_diffrn_reflns_theta_full        22.238
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7367
_reflns_number_gt                3517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.13(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7367
_refine_ls_number_parameters     638
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1A O 0.78228(6) 0.5453(7) 0.3202(5) 0.0330(17) Uani 1 1 d . . . . .
H1OA H 0.774847 0.554154 0.377769 0.040 Uiso 1 1 calc R U . . .
C1A C 0.79916(10) 0.5352(11) 0.3850(8) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.797821 0.565068 0.480309 0.029 Uiso 1 1 calc R U . . .
C2A C 0.80554(10) 0.3479(11) 0.3773(8) 0.030(2) Uani 1 1 d . . . . .
H2AA H 0.797577 0.271061 0.423509 0.036 Uiso 1 1 calc R U . . .
H2AB H 0.805924 0.311363 0.283729 0.036 Uiso 1 1 calc R U . . .
C3A C 0.82296(9) 0.3316(12) 0.4396(8) 0.033(3) Uani 1 1 d . . . . .
H3AA H 0.827195 0.213828 0.422623 0.040 Uiso 1 1 calc R U . . .
H3AB H 0.821881 0.344195 0.536392 0.040 Uiso 1 1 calc R U . . .
C4A C 0.83669(10) 0.4640(11) 0.3915(8) 0.016(2) Uani 1 1 d . . . . .
C5A C 0.82980(12) 0.6439(12) 0.3900(8) 0.028(3) Uani 1 1 d . . . . .
C6A C 0.81161(10) 0.6633(11) 0.3258(8) 0.031(3) Uani 1 1 d . . . . .
H6AA H 0.807450 0.781997 0.340076 0.037 Uiso 1 1 calc R U . . .
H6AB H 0.812246 0.643833 0.229403 0.037 Uiso 1 1 calc R U . . .
C7A C 0.83843(11) 0.7837(13) 0.4265(8) 0.030(3) Uani 1 1 d . . . . .
H7A H 0.833203 0.892912 0.415503 0.036 Uiso 1 1 calc R U . . .
C8A C 0.85627(11) 0.7766(11) 0.4850(9) 0.040(3) Uani 1 1 d . . . . .
H8AA H 0.855770 0.797424 0.581251 0.048 Uiso 1 1 calc R U . . .
H8AB H 0.863100 0.869992 0.445886 0.048 Uiso 1 1 calc R U . . .
C9A C 0.86523(10) 0.6006(10) 0.4603(8) 0.0213(16) Uani 1 1 d . . . . .
H9A H 0.868787 0.596664 0.366074 0.026 Uiso 1 1 calc R U . . .
C10A C 0.85327(10) 0.4492(10) 0.4848(8) 0.0213(16) Uani 1 1 d . . . . .
H10A H 0.849225 0.463878 0.577165 0.026 Uiso 1 1 calc R U . . .
C14A C 0.88146(12) 0.5800(14) 0.5509(9) 0.047(3) Uani 1 1 d . . . . .
H14A H 0.877289 0.581834 0.643565 0.056 Uiso 1 1 calc R U . . .
C13A C 0.89105(12) 0.4078(13) 0.5369(9) 0.034(3) Uani 1 1 d . . . . .
C12A C 0.87900(11) 0.2642(14) 0.5685(10) 0.063(4) Uani 1 1 d . . . . .
H12A H 0.876062 0.271564 0.662995 0.075 Uiso 1 1 calc R U . . .
H12B H 0.884784 0.152745 0.554657 0.075 Uiso 1 1 calc R U . . .
C11A C 0.86178(10) 0.2673(11) 0.4808(9) 0.037(3) Uani 1 1 d . . . . .
H11A H 0.864356 0.237206 0.388330 0.044 Uiso 1 1 calc R U . . .
H11B H 0.853822 0.180118 0.514860 0.044 Uiso 1 1 calc R U . . .
C15A C 0.89537(12) 0.7231(13) 0.5451(10) 0.050(3) Uani 1 1 d . . . . .
H15A H 0.897876 0.754519 0.452716 0.061 Uiso 1 1 calc R U . . .
H15B H 0.891883 0.827623 0.593539 0.061 Uiso 1 1 calc R U . . .
C16A C 0.91072(12) 0.6357(13) 0.6131(10) 0.044(3) Uani 1 1 d . . . . .
H16A H 0.920802 0.647992 0.557118 0.053 Uiso 1 1 calc R U . . .
H16B H 0.913175 0.692697 0.698757 0.053 Uiso 1 1 calc R U . . .
C17A C 0.90715(12) 0.4483(15) 0.6355(9) 0.043(3) Uani 1 1 d . . . . .
H17A H 0.902865 0.438408 0.727611 0.052 Uiso 1 1 calc R U . . .
C18A C 0.92258(12) 0.3270(17) 0.6272(10) 0.060(4) Uani 1 1 d . . . . .
H18A H 0.927526 0.339968 0.537460 0.072 Uiso 1 1 calc R U . . .
C19A C 0.93659(11) 0.3907(14) 0.7350(9) 0.066(4) Uani 1 1 d D . . . .
H19A H 0.937940 0.517160 0.728174 0.080 Uiso 1 1 calc R U . . .
H19B H 0.932573 0.364110 0.824752 0.080 Uiso 1 1 calc R U . . .
C20A C 0.95386(13) 0.3039(16) 0.7148(11) 0.109(5) Uani 1 1 d D . . . .
H20A H 0.957041 0.316776 0.621206 0.130 Uiso 1 1 calc R U . . .
H20B H 0.952753 0.179207 0.733218 0.130 Uiso 1 1 calc R U . . .
C21A C 0.96850(12) 0.3801(17) 0.8054(11) 0.118(6) Uani 1 1 d D U . . .
H21A H 0.964151 0.406341 0.895344 0.142 Uiso 1 1 calc R U . . .
C22A C 0.97452(17) 0.5486(17) 0.7369(17) 0.224(9) Uani 1 1 d D U . . .
H22A H 0.964817 0.605725 0.689783 0.269 Uiso 1 1 calc R U . . .
C23A C 0.9819(3) 0.666(3) 0.839(2) 0.439(16) Uani 1 1 d D U . . .
H23A H 0.973099 0.697777 0.902014 0.659 Uiso 1 1 calc R U . . .
H23B H 0.991146 0.607321 0.886272 0.659 Uiso 1 1 calc R U . . .
H23C H 0.986198 0.770016 0.796723 0.659 Uiso 1 1 calc R U . . .
C24A C 0.9885(3) 0.498(3) 0.6374(18) 0.439(16) Uani 1 1 d D U . . .
H24A H 0.983676 0.421175 0.570049 0.659 Uiso 1 1 calc R U . . .
H24B H 0.992810 0.602446 0.594949 0.659 Uiso 1 1 calc R U . . .
H24C H 0.997758 0.439750 0.684498 0.659 Uiso 1 1 calc R U . . .
C25A C 0.98403(19) 0.254(2) 0.816(2) 0.314(19) Uani 1 1 d D U . . .
H25A H 0.985824 0.193606 0.731174 0.377 Uiso 1 1 calc R U . . .
H25B H 0.994505 0.316856 0.841119 0.377 Uiso 1 1 calc R U . . .
C26A C 0.9788(3) 0.127(3) 0.925(3) 0.40(2) Uani 1 1 d D . . . .
H26A H 0.986752 0.136018 0.999912 0.598 Uiso 1 1 calc R U . . .
H26B H 0.978883 0.009614 0.890295 0.598 Uiso 1 1 calc R U . . .
H26C H 0.967360 0.155808 0.954474 0.598 Uiso 1 1 calc R U . . .
C27A C 0.91855(13) 0.1441(15) 0.6468(11) 0.076(4) Uani 1 1 d . . . . .
H27A H 0.928902 0.075418 0.640173 0.091 Uiso 1 1 calc R U . . .
H27B H 0.913692 0.128158 0.734351 0.091 Uiso 1 1 calc R U . . .
H27C H 0.910360 0.106746 0.578973 0.091 Uiso 1 1 calc R U . . .
C28A C 0.89813(10) 0.3882(12) 0.3882(8) 0.045(3) Uani 1 1 d . . . . .
H28A H 0.904157 0.278532 0.380212 0.068 Uiso 1 1 calc R U . . .
H28B H 0.905892 0.483334 0.369669 0.068 Uiso 1 1 calc R U . . .
H28C H 0.888631 0.391011 0.324833 0.068 Uiso 1 1 calc R U . . .
C29A C 0.84123(9) 0.4080(12) 0.2453(7) 0.042(3) Uani 1 1 d . . . . .
H29A H 0.844405 0.286077 0.244580 0.064 Uiso 1 1 calc R U . . .
H29B H 0.850721 0.477610 0.214369 0.064 Uiso 1 1 calc R U . . .
H29C H 0.831377 0.425962 0.186992 0.064 Uiso 1 1 calc R U . . .
O1B O 0.77782(6) 1.0231(7) -0.2618(4) 0.0205(14) Uani 1 1 d . . . . .
H1OB H 0.774875 1.066652 -0.190209 0.025 Uiso 1 1 calc R U . . .
C1B C 0.79622(10) 0.9996(12) -0.2607(8) 0.029(2) Uani 1 1 d . . . . .
H1B H 0.799663 0.973549 -0.353172 0.034 Uiso 1 1 calc R U . . .
C2B C 0.80565(10) 1.1590(10) -0.2165(8) 0.022(2) Uani 1 1 d . . . . .
H2BA H 0.801331 1.197078 -0.130072 0.027 Uiso 1 1 calc R U . . .
H2BB H 0.803596 1.252679 -0.281057 0.027 Uiso 1 1 calc R U . . .
C3B C 0.82490(9) 1.1243(11) -0.2040(8) 0.028(2) Uani 1 1 d . . . . .
H3BA H 0.829209 1.091110 -0.291589 0.034 Uiso 1 1 calc R U . . .
H3BB H 0.830679 1.232119 -0.176930 0.034 Uiso 1 1 calc R U . . .
C4B C 0.82946(10) 0.9821(11) -0.1040(8) 0.019(2) Uani 1 1 d . . . . .
C5B C 0.82038(11) 0.8169(13) -0.1494(9) 0.030(3) Uani 1 1 d . . . . .
C6B C 0.80097(10) 0.8412(12) -0.1737(8) 0.030(2) Uani 1 1 d . . . . .
H6BA H 0.796397 0.736082 -0.216561 0.035 Uiso 1 1 calc R U . . .
H6BB H 0.795426 0.853224 -0.087211 0.035 Uiso 1 1 calc R U . . .
C7B C 0.82680(11) 0.6588(13) -0.1374(8) 0.028(3) Uani 1 1 d . . . . .
H7B H 0.819270 0.563963 -0.145343 0.034 Uiso 1 1 calc R U . . .
C8B C 0.84543(10) 0.6212(11) -0.1119(8) 0.027(2) Uani 1 1 d . . . . .
H8BA H 0.850963 0.594679 -0.196480 0.032 Uiso 1 1 calc R U . . .
H8BB H 0.846568 0.519120 -0.053871 0.032 Uiso 1 1 calc R U . . .
C9B C 0.85447(10) 0.7799(10) -0.0446(8) 0.0184(16) Uani 1 1 d . . . . .
H9B H 0.850908 0.783293 0.049651 0.022 Uiso 1 1 calc R U . . .
C10B C 0.84957(9) 0.9527(10) -0.1077(8) 0.0184(16) Uani 1 1 d . . . . .
H10B H 0.852693 0.945923 -0.202797 0.022 Uiso 1 1 calc R U . . .
C11B C 0.86001(9) 1.1030(11) -0.0458(8) 0.029(3) Uani 1 1 d . . . . .
H11C H 0.856437 1.120350 0.046505 0.035 Uiso 1 1 calc R U . . .
H11D H 0.857482 1.210106 -0.095268 0.035 Uiso 1 1 calc R U . . .
C12B C 0.87974(10) 1.0696(12) -0.0468(8) 0.033(3) Uani 1 1 d . . . . .
H12C H 0.883574 1.065273 -0.139297 0.040 Uiso 1 1 calc R U . . .
H12D H 0.885637 1.166508 -0.002288 0.040 Uiso 1 1 calc R U . . .
C13B C 0.88436(10) 0.9078(11) 0.0200(8) 0.019(2) Uani 1 1 d . . . . .
C14B C 0.87393(10) 0.7558(12) -0.0450(8) 0.033(3) Uani 1 1 d . . . . .
H14B H 0.876817 0.762542 -0.140659 0.040 Uiso 1 1 calc R U . . .
C15B C 0.88241(11) 0.5832(13) 0.0027(9) 0.054(3) Uani 1 1 d . . . . .
H15C H 0.881216 0.491397 -0.064694 0.065 Uiso 1 1 calc R U . . .
H15D H 0.877599 0.542768 0.086804 0.065 Uiso 1 1 calc R U . . .
C16B C 0.90182(11) 0.6425(14) 0.0215(9) 0.053(3) Uani 1 1 d . . . . .
H16C H 0.905970 0.610043 0.110820 0.064 Uiso 1 1 calc R U . . .
H16D H 0.908912 0.583096 -0.044073 0.064 Uiso 1 1 calc R U . . .
C17B C 0.90325(10) 0.8338(13) 0.0038(8) 0.029(2) Uani 1 1 d . . . . .
H17B H 0.906108 0.851877 -0.091028 0.035 Uiso 1 1 calc R U . . .
C18B C 0.91818(11) 0.9136(13) 0.0853(10) 0.041(3) Uani 1 1 d . . . . .
H18B H 0.916682 0.880694 0.179869 0.049 Uiso 1 1 calc R U . . .
C19B C 0.93539(11) 0.8305(15) 0.0372(8) 0.072(4) Uani 1 1 d D . . . .
H19C H 0.933483 0.706127 0.021316 0.086 Uiso 1 1 calc R U . . .
H19D H 0.938373 0.883376 -0.048293 0.086 Uiso 1 1 calc R U . . .
C20B C 0.95045(12) 0.8507(15) 0.1329(10) 0.082(4) Uani 1 1 d D . . . .
H20C H 0.951151 0.972555 0.161220 0.098 Uiso 1 1 calc R U . . .
H20D H 0.960969 0.823250 0.085506 0.098 Uiso 1 1 calc R U . . .
C21B C 0.94952(14) 0.7345(14) 0.2580(10) 0.109(6) Uani 1 1 d D U . . .
H21B H 0.937407 0.718940 0.282649 0.131 Uiso 1 1 calc R U . . .
C22B C 0.95952(18) 0.7986(19) 0.3766(11) 0.178(8) Uani 1 1 d D U . . .
H22B H 0.961382 0.701092 0.439750 0.214 Uiso 1 1 calc R U . . .
C23B C 0.97628(14) 0.879(2) 0.3449(14) 0.204(10) Uani 1 1 d D U . . .
H23D H 0.981923 0.916460 0.426719 0.244 Uiso 1 1 calc R U . . .
H23E H 0.983390 0.793636 0.300594 0.244 Uiso 1 1 calc R U . . .
H23F H 0.974468 0.977847 0.286625 0.244 Uiso 1 1 calc R U . . .
C24B C 0.94957(18) 0.944(2) 0.4467(15) 0.234(10) Uani 1 1 d D U . . .
H24D H 0.938369 0.901650 0.470766 0.281 Uiso 1 1 calc R U . . .
H24E H 0.955790 0.980172 0.526521 0.281 Uiso 1 1 calc R U . . .
H24F H 0.948295 1.042749 0.386866 0.281 Uiso 1 1 calc R U . . .
C25B C 0.9563(2) 0.5640(19) 0.2007(13) 0.176(9) Uani 1 1 d D . . . .
H25C H 0.950495 0.540791 0.115326 0.211 Uiso 1 1 calc R U . . .
H25D H 0.968557 0.577785 0.182910 0.211 Uiso 1 1 calc R U . . .
C26B C 0.95414(18) 0.4174(17) 0.2864(13) 0.144(7) Uani 1 1 d D . . . .
H26D H 0.958719 0.314232 0.244273 0.173 Uiso 1 1 calc R U . . .
H26E H 0.960140 0.437778 0.370389 0.173 Uiso 1 1 calc R U . . .
H26F H 0.942063 0.400752 0.302746 0.173 Uiso 1 1 calc R U . . .
C27B C 0.91881(11) 1.1024(13) 0.0783(9) 0.046(3) Uani 1 1 d . . . . .
H27F H 0.928428 1.144540 0.131379 0.055 Uiso 1 1 calc R U . . .
H27D H 0.920121 1.138258 -0.013680 0.055 Uiso 1 1 calc R U . . .
H27E H 0.908290 1.150450 0.112661 0.055 Uiso 1 1 calc R U . . .
C28B C 0.88063(9) 0.9097(12) 0.1752(7) 0.042(3) Uani 1 1 d . . . . .
H28D H 0.886163 1.009768 0.216084 0.063 Uiso 1 1 calc R U . . .
H28E H 0.885045 0.804043 0.215833 0.063 Uiso 1 1 calc R U . . .
H28F H 0.868392 0.916614 0.188559 0.063 Uiso 1 1 calc R U . . .
C29B C 0.82369(9) 1.0331(13) 0.0379(8) 0.046(3) Uani 1 1 d . . . . .
H29D H 0.828476 0.951751 0.102380 0.068 Uiso 1 1 calc R U . . .
H29E H 0.811308 1.029827 0.041527 0.068 Uiso 1 1 calc R U . . .
H29F H 0.827670 1.149639 0.058733 0.068 Uiso 1 1 calc R U . . .
O1 O 0.77488(7) 0.8625(7) 0.4431(5) 0.0283(16) Uani 1 1 d . . . . .
O2 O 0.75942(6) 1.0813(7) 0.5264(5) 0.0311(16) Uani 1 1 d . . . . .
H2 H 0.764307 1.054872 0.597510 0.037 Uiso 1 1 calc R U . . .
O3 O 0.75514(6) 0.8459(8) 0.2197(6) 0.0342(17) Uani 1 1 d . . . . .
O4 O 0.77242(7) 1.1613(8) 0.0052(5) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.774810 1.263120 0.025044 0.054 Uiso 1 1 calc R U . . .
O5 O 0.76594(8) 0.7939(9) 0.0110(6) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.76357(10) 0.9657(12) 0.4315(8) 0.0156(15) Uani 1 1 d . . . . .
C2 C 0.75231(10) 0.9979(11) 0.3039(7) 0.0156(15) Uani 1 1 d . . . . .
C3 C 0.75950(10) 1.1646(12) 0.2290(9) 0.037(3) Uani 1 1 d . . . . .
H3C H 0.750533 1.250626 0.210347 0.045 Uiso 1 1 calc R U . . .
H3D H 0.768944 1.219482 0.278747 0.045 Uiso 1 1 calc R U . . .
C4 C 0.76514(11) 1.0817(14) 0.1111(9) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.76295(11) 0.9034(16) 0.0999(11) 0.041(3) Uani 1 1 d . . . . .
C6 C 0.73337(9) 1.0064(11) 0.3345(7) 0.031(2) Uani 1 1 d . . . . .
H6A H 0.730685 1.119804 0.371092 0.047 Uiso 1 1 calc R U . . .
H6B H 0.730599 0.916979 0.398866 0.047 Uiso 1 1 calc R U . . .
H6C H 0.726740 0.987958 0.253157 0.047 Uiso 1 1 calc R U . . .
O1W O 0.77966(8) 0.4767(8) 0.0561(7) 0.0492(19) Uani 1 1 d D . . . .
H1WA H 0.7896(3) 0.499(9) 0.068(9) 0.059 Uiso 1 1 d D U . . .
H1WB H 0.7742(8) 0.566(6) 0.053(10) 0.059 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1A C1A 1.449(8) . ?
O1A H1OA 0.8200 . ?
C1A C6A 1.497(10) . ?
C1A C2A 1.511(10) . ?
C1A H1A 0.9800 . ?
C2A C3A 1.480(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.545(10) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4A C5A 1.469(11) . ?
C4A C29A 1.558(10) . ?
C4A C10A 1.575(9) . ?
C5A C7A 1.304(11) . ?
C5A C6A 1.543(11) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.491(10) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.530(10) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A C10A 1.501(10) . ?
C9A C14A 1.540(10) . ?
C9A H9A 0.9800 . ?
C10A C11A 1.533(10) . ?
C10A H10A 0.9800 . ?
C14A C13A 1.514(11) . ?
C14A C15A 1.533(11) . ?
C14A H14A 0.9800 . ?
C13A C12A 1.474(12) . ?
C13A C28A 1.590(10) . ?
C13A C17A 1.602(11) . ?
C12A C11A 1.580(10) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C15A C16A 1.512(11) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A C17A 1.470(11) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C18A 1.514(12) . ?
C17A H17A 0.9800 . ?
C18A C27A 1.440(13) . ?
C18A C19A 1.587(11) . ?
C18A H18A 0.9800 . ?
C19A C20A 1.507(9) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A C21A 1.548(10) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C22A 1.527(10) . ?
C21A C25A 1.539(11) . ?
C21A H21A 0.9800 . ?
C22A C23A 1.461(12) . ?
C22A C24A 1.525(12) . ?
C22A H22A 0.9800 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A C26A 1.513(13) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
O1B C1B 1.436(8) . ?
O1B H1OB 0.8200 . ?
C1B C2B 1.478(10) . ?
C1B C6B 1.525(10) . ?
C1B H1B 0.9800 . ?
C2B C3B 1.517(9) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.506(10) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C4B C5B 1.505(11) . ?
C4B C29B 1.534(10) . ?
C4B C10B 1.574(9) . ?
C5B C7B 1.307(10) . ?
C5B C6B 1.529(10) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B C8B 1.488(10) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.542(10) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B C10B 1.503(10) . ?
C9B C14B 1.517(10) . ?
C9B H9B 0.9800 . ?
C10B C11B 1.523(9) . ?
C10B H10B 0.9800 . ?
C11B C12B 1.549(9) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.440(10) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.545(10) . ?
C13B C28B 1.572(10) . ?
C13B C17B 1.578(10) . ?
C14B C15B 1.540(11) . ?
C14B H14B 0.9800 . ?
C15B C16B 1.577(10) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B C17B 1.471(11) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.526(11) . ?
C17B H17B 0.9800 . ?
C18B C27B 1.439(10) . ?
C18B C19B 1.557(11) . ?
C18B H18B 0.9800 . ?
C19B C20B 1.500(9) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B C21B 1.527(10) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B C22B 1.481(10) . ?
C21B C25B 1.516(11) . ?
C21B H21B 0.9800 . ?
C22B C23B 1.472(11) . ?
C22B C24B 1.524(11) . ?
C22B H22B 0.9800 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B C26B 1.415(11) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
O1 C1 1.180(8) . ?
O2 C1 1.332(8) . ?
O2 H2 0.8200 . ?
O3 C5 1.413(10) . ?
O3 C2 1.445(9) . ?
O4 C4 1.345(9) . ?
O4 H4 0.8200 . ?
O5 C5 1.238(11) . ?
C1 C2 1.545(9) . ?
C2 C6 1.504(9) . ?
C2 C3 1.576(11) . ?
C3 C4 1.405(11) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C5 1.371(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O1W H1WA 0.796(14) . ?
O1W H1WB 0.801(14) . ?

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
C1A O1A H1OA 109.5 . . ?
O1A C1A C6A 111.9(7) . . ?
O1A C1A C2A 108.7(6) . . ?
C6A C1A C2A 112.4(7) . . ?
O1A C1A H1A 107.9 . . ?
C6A C1A H1A 107.9 . . ?
C2A C1A H1A 107.9 . . ?
C3A C2A C1A 110.7(7) . . ?
C3A C2A H2AA 109.5 . . ?
C1A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
C2A C3A C4A 116.3(7) . . ?
C2A C3A H3AA 108.2 . . ?
C4A C3A H3AA 108.2 . . ?
C2A C3A H3AB 108.2 . . ?
C4A C3A H3AB 108.2 . . ?
H3AA C3A H3AB 107.4 . . ?
C5A C4A C3A 111.1(7) . . ?
C5A C4A C29A 109.4(7) . . ?
C3A C4A C29A 106.1(7) . . ?
C5A C4A C10A 111.4(7) . . ?
C3A C4A C10A 109.3(6) . . ?
C29A C4A C10A 109.5(6) . . ?
C7A C5A C4A 124.9(9) . . ?
C7A C5A C6A 119.8(9) . . ?
C4A C5A C6A 115.0(8) . . ?
C1A C6A C5A 111.4(7) . . ?
C1A C6A H6AA 109.3 . . ?
C5A C6A H6AA 109.3 . . ?
C1A C6A H6AB 109.3 . . ?
C5A C6A H6AB 109.3 . . ?
H6AA C6A H6AB 108.0 . . ?
C5A C7A C8A 123.1(9) . . ?
C5A C7A H7A 118.4 . . ?
C8A C7A H7A 118.4 . . ?
C7A C8A C9A 112.9(7) . . ?
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 . . ?
C10A C9A C8A 111.3(7) . . ?
C10A C9A C14A 109.1(7) . . ?
C8A C9A C14A 111.3(7) . . ?
C10A C9A H9A 108.3 . . ?
C8A C9A H9A 108.3 . . ?
C14A C9A H9A 108.3 . . ?
C9A C10A C11A 115.0(7) . . ?
C9A C10A C4A 110.4(6) . . ?
C11A C10A C4A 113.3(7) . . ?
C9A C10A H10A 105.7 . . ?
C11A C10A H10A 105.7 . . ?
C4A C10A H10A 105.7 . . ?
C13A C14A C15A 105.4(8) . . ?
C13A C14A C9A 115.5(8) . . ?
C15A C14A C9A 118.2(8) . . ?
C13A C14A H14A 105.5 . . ?
C15A C14A H14A 105.5 . . ?
C9A C14A H14A 105.5 . . ?
C12A C13A C14A 108.0(8) . . ?
C12A C13A C28A 110.9(8) . . ?
C14A C13A C28A 110.1(8) . . ?
C12A C13A C17A 120.1(8) . . ?
C14A C13A C17A 98.9(8) . . ?
C28A C13A C17A 108.0(7) . . ?
C13A C12A C11A 113.8(8) . . ?
C13A C12A H12A 108.8 . . ?
C11A C12A H12A 108.8 . . ?
C13A C12A H12B 108.8 . . ?
C11A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
C10A C11A C12A 111.0(7) . . ?
C10A C11A H11A 109.4 . . ?
C12A C11A H11A 109.4 . . ?
C10A C11A H11B 109.4 . . ?
C12A C11A H11B 109.4 . . ?
H11A C11A H11B 108.0 . . ?
C16A C15A C14A 102.6(8) . . ?
C16A C15A H15A 111.2 . . ?
C14A C15A H15A 111.2 . . ?
C16A C15A H15B 111.2 . . ?
C14A C15A H15B 111.2 . . ?
H15A C15A H15B 109.2 . . ?
C17A C16A C15A 110.2(9) . . ?
C17A C16A H16A 109.6 . . ?
C15A C16A H16A 109.6 . . ?
C17A C16A H16B 109.6 . . ?
C15A C16A H16B 109.6 . . ?
H16A C16A H16B 108.1 . . ?
C16A C17A C18A 115.6(9) . . ?
C16A C17A C13A 103.9(9) . . ?
C18A C17A C13A 117.1(8) . . ?
C16A C17A H17A 106.5 . . ?
C18A C17A H17A 106.5 . . ?
C13A C17A H17A 106.5 . . ?
C27A C18A C17A 114.1(9) . . ?
C27A C18A C19A 110.6(9) . . ?
C17A C18A C19A 108.0(9) . . ?
C27A C18A H18A 108.0 . . ?
C17A C18A H18A 108.0 . . ?
C19A C18A H18A 108.0 . . ?
C20A C19A C18A 112.0(8) . . ?
C20A C19A H19A 109.2 . . ?
C18A C19A H19A 109.2 . . ?
C20A C19A H19B 109.2 . . ?
C18A C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
C19A C20A C21A 113.7(8) . . ?
C19A C20A H20A 108.8 . . ?
C21A C20A H20A 108.8 . . ?
C19A C20A H20B 108.8 . . ?
C21A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
C22A C21A C25A 108.0(8) . . ?
C22A C21A C20A 106.4(8) . . ?
C25A C21A C20A 111.7(12) . . ?
C22A C21A H21A 110.2 . . ?
C25A C21A H21A 110.2 . . ?
C20A C21A H21A 110.2 . . ?
C23A C22A C24A 109.4(11) . . ?
C23A C22A C21A 108.8(11) . . ?
C24A C22A C21A 107.6(10) . . ?
C23A C22A H22A 110.3 . . ?
C24A C22A H22A 110.3 . . ?
C21A C22A H22A 110.3 . . ?
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 . . ?
C26A C25A C21A 103.1(12) . . ?
C26A C25A H25A 111.2 . . ?
C21A C25A H25A 111.2 . . ?
C26A C25A H25B 111.2 . . ?
C21A C25A H25B 111.2 . . ?
H25A C25A H25B 109.1 . . ?
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 H1OB 109.5 . . ?
O1B C1B C2B 112.7(7) . . ?
O1B C1B C6B 109.4(7) . . ?
C2B C1B C6B 111.5(7) . . ?
O1B C1B H1B 107.7 . . ?
C2B C1B H1B 107.7 . . ?
C6B C1B H1B 107.7 . . ?
C1B C2B C3B 111.2(7) . . ?
C1B C2B H2BA 109.4 . . ?
C3B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
C3B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
C4B C3B C2B 113.5(7) . . ?
C4B C3B H3BA 108.9 . . ?
C2B C3B H3BA 108.9 . . ?
C4B C3B H3BB 108.9 . . ?
C2B C3B H3BB 108.9 . . ?
H3BA C3B H3BB 107.7 . . ?
C5B C4B C3B 107.4(7) . . ?
C5B C4B C29B 110.2(7) . . ?
C3B C4B C29B 110.8(7) . . ?
C5B C4B C10B 109.3(7) . . ?
C3B C4B C10B 107.9(6) . . ?
C29B C4B C10B 111.1(6) . . ?
C7B C5B C4B 124.5(8) . . ?
C7B C5B C6B 119.8(8) . . ?
C4B C5B C6B 113.5(8) . . ?
C1B C6B C5B 114.3(7) . . ?
C1B C6B H6BA 108.7 . . ?
C5B C6B H6BA 108.7 . . ?
C1B C6B H6BB 108.7 . . ?
C5B C6B H6BB 108.7 . . ?
H6BA C6B H6BB 107.6 . . ?
C5B C7B C8B 124.0(8) . . ?
C5B C7B H7B 118.0 . . ?
C8B C7B H7B 118.0 . . ?
C7B C8B C9B 110.8(7) . . ?
C7B C8B H8BA 109.5 . . ?
C9B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C9B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 108.1 . . ?
C10B C9B C14B 110.4(7) . . ?
C10B C9B C8B 113.3(6) . . ?
C14B C9B C8B 110.4(6) . . ?
C10B C9B H9B 107.5 . . ?
C14B C9B H9B 107.5 . . ?
C8B C9B H9B 107.5 . . ?
C9B C10B C11B 111.1(6) . . ?
C9B C10B C4B 111.0(7) . . ?
C11B C10B C4B 113.7(6) . . ?
C9B C10B H10B 106.9 . . ?
C11B C10B H10B 106.9 . . ?
C4B C10B H10B 106.9 . . ?
C10B C11B C12B 113.0(7) . . ?
C10B C11B H11C 109.0 . . ?
C12B C11B H11C 109.0 . . ?
C10B C11B H11D 109.0 . . ?
C12B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
C13B C12B C11B 112.0(7) . . ?
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 C14B 108.9(7) . . ?
C12B C13B C28B 113.2(7) . . ?
C14B C13B C28B 108.2(7) . . ?
C12B C13B C17B 118.8(7) . . ?
C14B C13B C17B 99.8(7) . . ?
C28B C13B C17B 106.8(6) . . ?
C9B C14B C15B 121.4(7) . . ?
C9B C14B C13B 114.9(7) . . ?
C15B C14B C13B 107.0(7) . . ?
C9B C14B H14B 103.8 . . ?
C15B C14B H14B 103.8 . . ?
C13B C14B H14B 103.8 . . ?
C14B C15B C16B 101.1(8) . . ?
C14B C15B H15C 111.5 . . ?
C16B C15B H15C 111.5 . . ?
C14B C15B H15D 111.5 . . ?
C16B C15B H15D 111.5 . . ?
H15C C15B H15D 109.4 . . ?
C17B C16B C15B 110.0(8) . . ?
C17B C16B H16C 109.7 . . ?
C15B C16B H16C 109.7 . . ?
C17B C16B H16D 109.7 . . ?
C15B C16B H16D 109.7 . . ?
H16C C16B H16D 108.2 . . ?
C16B C17B C18B 112.9(8) . . ?
C16B C17B C13B 105.6(7) . . ?
C18B C17B C13B 120.0(7) . . ?
C16B C17B H17B 105.8 . . ?
C18B C17B H17B 105.8 . . ?
C13B C17B H17B 105.8 . . ?
C27B C18B C17B 113.4(9) . . ?
C27B C18B C19B 111.2(9) . . ?
C17B C18B C19B 108.7(7) . . ?
C27B C18B H18B 107.8 . . ?
C17B C18B H18B 107.8 . . ?
C19B C18B H18B 107.8 . . ?
C20B C19B C18B 115.1(8) . . ?
C20B C19B H19C 108.5 . . ?
C18B C19B H19C 108.5 . . ?
C20B C19B H19D 108.5 . . ?
C18B C19B H19D 108.5 . . ?
H19C C19B H19D 107.5 . . ?
C19B C20B C21B 114.1(8) . . ?
C19B C20B H20C 108.7 . . ?
C21B C20B H20C 108.7 . . ?
C19B C20B H20D 108.7 . . ?
C21B C20B H20D 108.7 . . ?
H20C C20B H20D 107.6 . . ?
C22B C21B C25B 113.5(8) . . ?
C22B C21B C20B 115.1(9) . . ?
C25B C21B C20B 99.7(10) . . ?
C22B C21B H21B 109.3 . . ?
C25B C21B H21B 109.3 . . ?
C20B C21B H21B 109.3 . . ?
C23B C22B C21B 114.7(9) . . ?
C23B C22B C24B 104.5(10) . . ?
C21B C22B C24B 109.9(10) . . ?
C23B C22B H22B 109.2 . . ?
C21B C22B H22B 109.2 . . ?
C24B C22B H22B 109.2 . . ?
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 . . ?
C26B C25B C21B 113.7(10) . . ?
C26B C25B H25C 108.8 . . ?
C21B C25B H25C 108.8 . . ?
C26B C25B H25D 108.8 . . ?
C21B C25B H25D 108.8 . . ?
H25C C25B H25D 107.7 . . ?
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 H27F 109.5 . . ?
C18B C27B H27D 109.5 . . ?
H27F C27B H27D 109.5 . . ?
C18B C27B H27E 109.5 . . ?
H27F C27B H27E 109.5 . . ?
H27D C27B H27E 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 . . ?
C1 O2 H2 109.5 . . ?
C5 O3 C2 108.1(7) . . ?
C4 O4 H4 109.5 . . ?
O1 C1 O2 123.8(7) . . ?
O1 C1 C2 126.4(8) . . ?
O2 C1 C2 109.6(7) . . ?
O3 C2 C6 108.0(6) . . ?
O3 C2 C1 104.9(6) . . ?
C6 C2 C1 112.3(6) . . ?
O3 C2 C3 108.2(6) . . ?
C6 C2 C3 114.4(7) . . ?
C1 C2 C3 108.4(6) . . ?
C4 C3 C2 98.5(8) . . ?
C4 C3 H3C 112.1 . . ?
C2 C3 H3C 112.1 . . ?
C4 C3 H3D 112.1 . . ?
C2 C3 H3D 112.1 . . ?
H3C C3 H3D 109.7 . . ?
O4 C4 C5 115.7(10) . . ?
O4 C4 C3 126.0(9) . . ?
C5 C4 C3 118.2(10) . . ?
O5 C5 C4 134.4(11) . . ?
O5 C5 O3 118.6(10) . . ?
C4 C5 O3 107.0(10) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H1WA O1W H1WB 109(3) . . ?

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
O1A C1A C2A C3A 178.7(6) . . . . ?
C6A C1A C2A C3A 54.3(9) . . . . ?
C1A C2A C3A C4A -50.9(10) . . . . ?
C2A C3A C4A C5A 47.1(10) . . . . ?
C2A C3A C4A C29A -71.7(9) . . . . ?
C2A C3A C4A C10A 170.4(7) . . . . ?
C3A C4A C5A C7A 140.7(9) . . . . ?
C29A C4A C5A C7A -102.6(10) . . . . ?
C10A C4A C5A C7A 18.6(12) . . . . ?
C3A C4A C5A C6A -45.8(9) . . . . ?
C29A C4A C5A C6A 70.9(9) . . . . ?
C10A C4A C5A C6A -167.9(6) . . . . ?
O1A C1A C6A C5A -176.7(6) . . . . ?
C2A C1A C6A C5A -54.1(9) . . . . ?
C7A C5A C6A C1A -134.9(8) . . . . ?
C4A C5A C6A C1A 51.2(9) . . . . ?
C4A C5A C7A C8A -4.7(14) . . . . ?
C6A C5A C7A C8A -177.9(7) . . . . ?
C5A C7A C8A C9A 16.7(12) . . . . ?
C7A C8A C9A C10A -43.6(9) . . . . ?
C7A C8A C9A C14A -165.6(7) . . . . ?
C8A C9A C10A C11A -172.3(7) . . . . ?
C14A C9A C10A C11A -49.0(9) . . . . ?
C8A C9A C10A C4A 57.9(9) . . . . ?
C14A C9A C10A C4A -178.8(7) . . . . ?
C5A C4A C10A C9A -44.7(9) . . . . ?
C3A C4A C10A C9A -167.8(7) . . . . ?
C29A C4A C10A C9A 76.5(8) . . . . ?
C5A C4A C10A C11A -175.4(7) . . . . ?
C3A C4A C10A C11A 61.5(9) . . . . ?
C29A C4A C10A C11A -54.2(9) . . . . ?
C10A C9A C14A C13A 55.3(9) . . . . ?
C8A C9A C14A C13A 178.5(8) . . . . ?
C10A C9A C14A C15A -178.6(8) . . . . ?
C8A C9A C14A C15A -55.4(10) . . . . ?
C15A C14A C13A C12A 168.9(8) . . . . ?
C9A C14A C13A C12A -58.6(10) . . . . ?
C15A C14A C13A C28A -69.8(9) . . . . ?
C9A C14A C13A C28A 62.6(10) . . . . ?
C15A C14A C13A C17A 43.2(8) . . . . ?
C9A C14A C13A C17A 175.6(8) . . . . ?
C14A C13A C12A C11A 55.1(10) . . . . ?
C28A C13A C12A C11A -65.6(10) . . . . ?
C17A C13A C12A C11A 167.3(8) . . . . ?
C9A C10A C11A C12A 47.8(9) . . . . ?
C4A C10A C11A C12A 176.2(7) . . . . ?
C13A C12A C11A C10A -51.3(10) . . . . ?
C13A C14A C15A C16A -33.9(9) . . . . ?
C9A C14A C15A C16A -164.8(8) . . . . ?
C14A C15A C16A C17A 9.1(10) . . . . ?
C15A C16A C17A C18A 147.1(8) . . . . ?
C15A C16A C17A C13A 17.3(11) . . . . ?
C12A C13A C17A C16A -153.6(9) . . . . ?
C14A C13A C17A C16A -36.7(9) . . . . ?
C28A C13A C17A C16A 78.0(9) . . . . ?
C12A C13A C17A C18A 77.6(12) . . . . ?
C14A C13A C17A C18A -165.5(8) . . . . ?
C28A C13A C17A C18A -50.9(12) . . . . ?
C16A C17A C18A C27A -178.7(9) . . . . ?
C13A C17A C18A C27A -55.7(12) . . . . ?
C16A C17A C18A C19A 57.9(11) . . . . ?
C13A C17A C18A C19A -179.0(8) . . . . ?
C27A C18A C19A C20A 66.8(12) . . . . ?
C17A C18A C19A C20A -167.7(9) . . . . ?
C18A C19A C20A C21A 172.3(9) . . . . ?
C19A C20A C21A C22A -80.5(12) . . . . ?
C19A C20A C21A C25A 161.9(11) . . . . ?
C25A C21A C22A C23A -86.1(16) . . . . ?
C20A C21A C22A C23A 153.8(14) . . . . ?
C25A C21A C22A C24A 32.2(17) . . . . ?
C20A C21A C22A C24A -87.8(13) . . . . ?
C22A C21A C25A C26A 160.3(17) . . . . ?
C20A C21A C25A C26A -83(2) . . . . ?
O1B C1B C2B C3B 174.7(6) . . . . ?
C6B C1B C2B C3B 51.1(9) . . . . ?
C1B C2B C3B C4B -59.9(9) . . . . ?
C2B C3B C4B C5B 58.9(9) . . . . ?
C2B C3B C4B C29B -61.4(9) . . . . ?
C2B C3B C4B C10B 176.7(6) . . . . ?
C3B C4B C5B C7B 144.1(9) . . . . ?
C29B C4B C5B C7B -95.2(10) . . . . ?
C10B C4B C5B C7B 27.2(11) . . . . ?
C3B C4B C5B C6B -52.8(9) . . . . ?
C29B C4B C5B C6B 67.9(9) . . . . ?
C10B C4B C5B C6B -169.7(7) . . . . ?
O1B C1B C6B C5B -172.4(6) . . . . ?
C2B C1B C6B C5B -47.0(10) . . . . ?
C7B C5B C6B C1B -147.0(8) . . . . ?
C4B C5B C6B C1B 49.0(10) . . . . ?
C4B C5B C7B C8B -17.0(14) . . . . ?
C6B C5B C7B C8B -179.1(7) . . . . ?
C5B C7B C8B C9B 23.6(12) . . . . ?
C7B C8B C9B C10B -44.1(9) . . . . ?
C7B C8B C9B C14B -168.4(7) . . . . ?
C14B C9B C10B C11B -50.7(9) . . . . ?
C8B C9B C10B C11B -175.0(7) . . . . ?
C14B C9B C10B C4B -178.3(6) . . . . ?
C8B C9B C10B C4B 57.4(8) . . . . ?
C5B C4B C10B C9B -46.1(9) . . . . ?
C3B C4B C10B C9B -162.6(7) . . . . ?
C29B C4B C10B C9B 75.7(9) . . . . ?
C5B C4B C10B C11B -172.2(7) . . . . ?
C3B C4B C10B C11B 71.2(8) . . . . ?
C29B C4B C10B C11B -50.4(9) . . . . ?
C9B C10B C11B C12B 52.4(9) . . . . ?
C4B C10B C11B C12B 178.5(7) . . . . ?
C10B C11B C12B C13B -56.1(9) . . . . ?
C11B C12B C13B C14B 54.9(9) . . . . ?
C11B C12B C13B C28B -65.5(9) . . . . ?
C11B C12B C13B C17B 168.0(7) . . . . ?
C10B C9B C14B C15B -174.8(7) . . . . ?
C8B C9B C14B C15B -48.8(10) . . . . ?
C10B C9B C14B C13B 53.9(9) . . . . ?
C8B C9B C14B C13B 179.9(7) . . . . ?
C12B C13B C14B C9B -56.3(9) . . . . ?
C28B C13B C14B C9B 67.2(9) . . . . ?
C17B C13B C14B C9B 178.6(7) . . . . ?
C12B C13B C14B C15B 165.8(7) . . . . ?
C28B C13B C14B C15B -70.7(8) . . . . ?
C17B C13B C14B C15B 40.7(8) . . . . ?
C9B C14B C15B C16B -164.8(7) . . . . ?
C13B C14B C15B C16B -30.3(8) . . . . ?
C14B C15B C16B C17B 7.1(10) . . . . ?
C15B C16B C17B C18B 150.8(7) . . . . ?
C15B C16B C17B C13B 17.9(10) . . . . ?
C12B C13B C17B C16B -153.1(8) . . . . ?
C14B C13B C17B C16B -35.1(9) . . . . ?
C28B C13B C17B C16B 77.4(8) . . . . ?
C12B C13B C17B C18B 78.1(11) . . . . ?
C14B C13B C17B C18B -163.9(8) . . . . ?
C28B C13B C17B C18B -51.4(11) . . . . ?
C16B C17B C18B C27B -174.8(8) . . . . ?
C13B C17B C18B C27B -49.4(12) . . . . ?
C16B C17B C18B C19B 61.0(11) . . . . ?
C13B C17B C18B C19B -173.5(8) . . . . ?
C27B C18B C19B C20B 72.7(11) . . . . ?
C17B C18B C19B C20B -161.8(9) . . . . ?
C18B C19B C20B C21B 73.1(13) . . . . ?
C19B C20B C21B C22B -156.0(9) . . . . ?
C19B C20B C21B C25B 82.2(11) . . . . ?
C25B C21B C22B C23B 75.6(15) . . . . ?
C20B C21B C22B C23B -38.4(15) . . . . ?
C25B C21B C22B C24B -167.0(12) . . . . ?
C20B C21B C22B C24B 78.9(14) . . . . ?
C22B C21B C25B C26B 68.1(17) . . . . ?
C20B C21B C25B C26B -168.9(13) . . . . ?
C5 O3 C2 C6 123.1(7) . . . . ?
C5 O3 C2 C1 -116.9(7) . . . . ?
C5 O3 C2 C3 -1.4(8) . . . . ?
O1 C1 C2 O3 15.9(11) . . . . ?
O2 C1 C2 O3 -168.3(6) . . . . ?
O1 C1 C2 C6 133.0(9) . . . . ?
O2 C1 C2 C6 -51.2(9) . . . . ?
O1 C1 C2 C3 -99.5(10) . . . . ?
O2 C1 C2 C3 76.2(8) . . . . ?
O3 C2 C3 C4 1.0(8) . . . . ?
C6 C2 C3 C4 -119.5(7) . . . . ?
C1 C2 C3 C4 114.3(7) . . . . ?
C2 C3 C4 O4 179(100) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
O4 C4 C5 O5 -1.4(17) . . . . ?
C3 C4 C5 O5 177.7(10) . . . . ?
O4 C4 C5 O3 -179.8(6) . . . . ?
C3 C4 C5 O3 -0.6(12) . . . . ?
C2 O3 C5 O5 -177.4(8) . . . . ?
C2 O3 C5 C4 1.2(9) . . . . ?

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.054

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_023WB72_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2000523'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;University of Barcelona
Spain
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_mo_023WB72_0m_a     
;
PROBLEM: The value of Rint is greater than 0.25 
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form 

# start Validation Reply Form
_vrf_PLAT020_mo_023WB72_0m_a     
;
PROBLEM: The value of Rint is greater than 0.25 
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form 

# start Validation Reply Form
_vrf_PLAT026_mo_023WB72_0m_a     
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..       
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form




# start Validation Reply Form
_vrf_PLAT220_mo_023WB72_0m_a     
;
PROBLEM: NonSolvent Resd 3  C   Ueq(max) / Ueq(min) Range   
RESPONSE: The crystal structure corresponds to a solid 
solution of three sterols (sitosterol, stigmasterol 
and campesterol) with very similar chemical structure. 
Thus, the presence of substitutional disorder 
(responsible for the large size of the thermal 
ellipsoids associated to the carbon atoms at 
the end of the aliphatic chains) together with 
the low quality of the single crystals make 
difficult the determination of this crystal 
structure with precision. Thus, we have refined 
the structure considering that all the molecules 
present in the lattice are \^I^2^-sitosterol, with the 
subsequent impact on the thermal motion parameters.
;
# end Validation Reply Form  
# start Validation Reply Form
_vrf_PLAT340_mo_023WB72_0m_a     
;
PROBLEM:  Low Bond Precision on  C-C Bonds ..       
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT910_mo_023WB72_0m_a     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)       
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'Sitosterol Propionic acid hydrate cocrystal form II'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C29 H50 O), C3 H6 O2, H2 O'
_chemical_formula_sum            'C119 H208 O7'
_chemical_formula_weight         1750.84

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   26.373(3)
_cell_length_b                   7.4971(7)
_cell_length_c                   27.183(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.569(6)
_cell_angle_gamma                90
_cell_volume                     5369.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3805
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      25.95

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             1956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84425
_diffrn_reflns_av_unetI/netI     0.4780
_diffrn_reflns_av_R_equivalents  0.5074
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21902
_reflns_number_gt                6859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1748 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(10)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         21902
_refine_ls_number_parameters     1166
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.3448
_refine_ls_R_factor_gt           0.1012
_refine_ls_wR_factor_ref         0.2356
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1A O 0.6338(2) 0.1912(9) 0.5263(2) 0.0351(19) Uani 1 1 d . . . . .
H1AO H 0.638239 0.169301 0.496477 0.042 Uiso 1 1 calc R U . . .
C1A C 0.6824(4) 0.2183(14) 0.5520(4) 0.028(3) Uani 1 1 d . . . . .
H1A H 0.707441 0.261737 0.528190 0.033 Uiso 1 1 calc R U . . .
C2A C 0.7018(3) 0.0471(13) 0.5754(4) 0.025(3) Uani 1 1 d . . . . .
H2AA H 0.706492 -0.044257 0.549687 0.029 Uiso 1 1 calc R U . . .
H2AB H 0.676985 0.001140 0.598536 0.029 Uiso 1 1 calc R U . . .
C3A C 0.7522(4) 0.0850(12) 0.6028(4) 0.025(3) Uani 1 1 d . . . . .
H3AA H 0.776776 0.126321 0.578827 0.030 Uiso 1 1 calc R U . . .
H3AB H 0.765367 -0.027945 0.617324 0.030 Uiso 1 1 calc R U . . .
C4A C 0.7496(3) 0.2254(12) 0.6443(4) 0.020(2) Uani 1 1 d . . . . .
C5A C 0.7245(4) 0.3930(13) 0.6225(4) 0.022(3) Uani 1 1 d . . . . .
C6A C 0.6756(4) 0.3618(13) 0.5919(4) 0.030(3) Uani 1 1 d . . . . .
H6AA H 0.664740 0.475028 0.575863 0.036 Uiso 1 1 calc R U . . .
H6AB H 0.648596 0.323875 0.613731 0.036 Uiso 1 1 calc R U . . .
C7A C 0.7394(4) 0.5555(14) 0.6329(4) 0.028(3) Uani 1 1 d . . . . .
H7A H 0.719857 0.651357 0.619346 0.033 Uiso 1 1 calc R U . . .
C8A C 0.7855(4) 0.6003(12) 0.6650(4) 0.025(3) Uani 1 1 d . . . . .
H8AA H 0.777142 0.700256 0.687052 0.030 Uiso 1 1 calc R U . . .
H8AB H 0.812877 0.640833 0.643949 0.030 Uiso 1 1 calc R U . . .
C9A C 0.8048(4) 0.4432(12) 0.6963(4) 0.023(3) Uani 1 1 d . . . . .
H9A H 0.781815 0.425874 0.724181 0.027 Uiso 1 1 calc R U . . .
C10A C 0.8036(4) 0.2725(12) 0.6640(4) 0.024(3) Uani 1 1 d . . . . .
H10A H 0.823045 0.302816 0.634395 0.029 Uiso 1 1 calc R U . . .
C11A C 0.8317(4) 0.1153(13) 0.6885(4) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.835550 0.019869 0.663793 0.035 Uiso 1 1 calc R U . . .
H11B H 0.810927 0.067043 0.714888 0.035 Uiso 1 1 calc R U . . .
C12A C 0.8846(3) 0.1649(13) 0.7109(4) 0.032(3) Uani 1 1 d . . . . .
H12A H 0.899565 0.060027 0.728300 0.039 Uiso 1 1 calc R U . . .
H12B H 0.907121 0.197289 0.684087 0.039 Uiso 1 1 calc R U . . .
C13A C 0.8819(4) 0.3214(13) 0.7470(4) 0.022(3) Uani 1 1 d . . . . .
C14A C 0.8586(3) 0.4762(13) 0.7171(4) 0.023(3) Uani 1 1 d . . . . .
H14A H 0.880321 0.493252 0.688222 0.028 Uiso 1 1 calc R U . . .
C15A C 0.8680(4) 0.6369(13) 0.7506(4) 0.033(3) Uani 1 1 d . . . . .
H15A H 0.841888 0.644906 0.775537 0.040 Uiso 1 1 calc R U . . .
H15B H 0.867925 0.748903 0.731322 0.040 Uiso 1 1 calc R U . . .
C16A C 0.9207(4) 0.6010(13) 0.7750(4) 0.031(3) Uani 1 1 d . . . . .
H16A H 0.920010 0.619472 0.811060 0.037 Uiso 1 1 calc R U . . .
H16B H 0.946120 0.682800 0.761675 0.037 Uiso 1 1 calc R U . . .
C17A C 0.9342(4) 0.4050(13) 0.7635(4) 0.027(3) Uani 1 1 d . . . . .
H17A H 0.955426 0.406668 0.733919 0.033 Uiso 1 1 calc R U . . .
C18A C 0.9660(4) 0.3177(14) 0.8050(4) 0.032(3) Uani 1 1 d . . . . .
H18A H 0.946439 0.324174 0.835668 0.038 Uiso 1 1 calc R U . . .
C19A C 1.0164(4) 0.4197(14) 0.8144(4) 0.033(3) Uani 1 1 d . . . . .
H19A H 1.039939 0.385854 0.788689 0.039 Uiso 1 1 calc R U . . .
H19B H 1.009562 0.549096 0.811007 0.039 Uiso 1 1 calc R U . . .
C20A C 1.0425(4) 0.3865(15) 0.8646(4) 0.044(3) Uani 1 1 d . . . . .
H20A H 1.044354 0.256102 0.870197 0.052 Uiso 1 1 calc R U . . .
H20B H 1.021216 0.437699 0.890153 0.052 Uiso 1 1 calc R U . . .
C21A C 1.0965(4) 0.4646(15) 0.8714(4) 0.040(3) Uani 1 1 d . . . . .
H21A H 1.109126 0.432905 0.905555 0.048 Uiso 1 1 calc R U . . .
C22A C 1.1336(4) 0.3822(19) 0.8362(5) 0.065(4) Uani 1 1 d . . . . .
H22A H 1.123150 0.420892 0.802006 0.078 Uiso 1 1 calc R U . . .
C23A C 1.1331(4) 0.1808(18) 0.8374(5) 0.073(4) Uani 1 1 d . . . . .
H23A H 1.101197 0.136972 0.821976 0.110 Uiso 1 1 calc R U . . .
H23B H 1.136149 0.139820 0.871640 0.110 Uiso 1 1 calc R U . . .
H23C H 1.161693 0.134782 0.819354 0.110 Uiso 1 1 calc R U . . .
C24A C 1.1892(4) 0.447(2) 0.8474(5) 0.083(5) Uani 1 1 d . . . . .
H24A H 1.212179 0.383696 0.826063 0.124 Uiso 1 1 calc R U . . .
H24B H 1.198997 0.422906 0.881933 0.124 Uiso 1 1 calc R U . . .
H24C H 1.191350 0.575649 0.841148 0.124 Uiso 1 1 calc R U . . .
C25A C 1.0957(4) 0.6714(18) 0.8685(5) 0.063(4) Uani 1 1 d . . . . .
H25A H 1.130682 0.715507 0.875249 0.075 Uiso 1 1 calc R U . . .
H25B H 1.085499 0.706035 0.834283 0.075 Uiso 1 1 calc R U . . .
C26A C 1.0608(5) 0.7657(17) 0.9032(5) 0.083(5) Uani 1 1 d . . . . .
H26A H 1.065668 0.894975 0.900741 0.125 Uiso 1 1 calc R U . . .
H26B H 1.068837 0.726907 0.937045 0.125 Uiso 1 1 calc R U . . .
H26C H 1.025423 0.736095 0.894059 0.125 Uiso 1 1 calc R U . . .
C27A C 0.9783(4) 0.1229(14) 0.7956(4) 0.043(3) Uani 1 1 d . . . . .
H27A H 0.992508 0.110975 0.763043 0.065 Uiso 1 1 calc R U . . .
H27B H 0.947261 0.051543 0.796769 0.065 Uiso 1 1 calc R U . . .
H27C H 1.003129 0.080645 0.820865 0.065 Uiso 1 1 calc R U . . .
C28A C 0.8519(4) 0.2729(14) 0.7930(4) 0.038(3) Uani 1 1 d . . . . .
H28A H 0.817093 0.239935 0.782753 0.057 Uiso 1 1 calc R U . . .
H28B H 0.851339 0.375895 0.815196 0.057 Uiso 1 1 calc R U . . .
H28C H 0.868469 0.172152 0.810223 0.057 Uiso 1 1 calc R U . . .
C29A C 0.7174(3) 0.1518(13) 0.6853(3) 0.028(3) Uani 1 1 d . . . . .
H29A H 0.681864 0.143203 0.673252 0.042 Uiso 1 1 calc R U . . .
H29B H 0.719856 0.232106 0.713749 0.042 Uiso 1 1 calc R U . . .
H29C H 0.729792 0.033269 0.695053 0.042 Uiso 1 1 calc R U . . .
O1B O 0.6999(2) 0.5209(8) 0.4213(3) 0.0319(19) Uani 1 1 d . . . . .
H1BO H 0.686425 0.619219 0.413657 0.038 Uiso 1 1 calc R U . . .
C1B C 0.7385(3) 0.5479(12) 0.4598(4) 0.023(3) Uani 1 1 d . . . . .
H1B H 0.724076 0.514100 0.491879 0.028 Uiso 1 1 calc R U . . .
C2B C 0.7559(3) 0.7368(12) 0.4632(4) 0.025(3) Uani 1 1 d . . . . .
H2BA H 0.726935 0.815104 0.470625 0.030 Uiso 1 1 calc R U . . .
H2BB H 0.769179 0.774889 0.431422 0.030 Uiso 1 1 calc R U . . .
C3B C 0.7974(3) 0.7533(12) 0.5040(4) 0.024(3) Uani 1 1 d . . . . .
H3BA H 0.782610 0.722905 0.535742 0.029 Uiso 1 1 calc R U . . .
H3BB H 0.808480 0.879371 0.505894 0.029 Uiso 1 1 calc R U . . .
C4B C 0.8449(3) 0.6340(12) 0.4975(4) 0.019(3) Uani 1 1 d . . . . .
C5B C 0.8262(4) 0.4442(14) 0.4878(4) 0.029(3) Uani 1 1 d . . . . .
C6B C 0.7827(4) 0.4227(12) 0.4503(4) 0.027(3) Uani 1 1 d . . . . .
H6BA H 0.770478 0.297868 0.451003 0.033 Uiso 1 1 calc R U . . .
H6BB H 0.794973 0.446348 0.417076 0.033 Uiso 1 1 calc R U . . .
C7B C 0.8518(4) 0.2989(13) 0.5048(4) 0.031(3) Uani 1 1 d . . . . .
H7B H 0.841074 0.185182 0.492931 0.038 Uiso 1 1 calc R U . . .
C8B C 0.8957(3) 0.3068(12) 0.5410(4) 0.023(3) Uani 1 1 d . . . . .
H8BA H 0.921549 0.219040 0.531400 0.028 Uiso 1 1 calc R U . . .
H8BB H 0.884236 0.272321 0.573797 0.028 Uiso 1 1 calc R U . . .
C9B C 0.9202(3) 0.4909(11) 0.5446(4) 0.018(3) Uani 1 1 d . . . . .
H9B H 0.941706 0.508175 0.515555 0.021 Uiso 1 1 calc R U . . .
C10B C 0.8798(3) 0.6397(12) 0.5444(4) 0.023(3) Uani 1 1 d . . . . .
H10B H 0.857694 0.612507 0.572355 0.028 Uiso 1 1 calc R U . . .
C11B C 0.9033(4) 0.8225(12) 0.5556(4) 0.030(3) Uani 1 1 d . . . . .
H11C H 0.875597 0.909520 0.559788 0.036 Uiso 1 1 calc R U . . .
H11D H 0.922293 0.861008 0.526806 0.036 Uiso 1 1 calc R U . . .
C12B C 0.9394(3) 0.8284(12) 0.6017(4) 0.025(3) Uani 1 1 d . . . . .
H12C H 0.954946 0.948261 0.604633 0.030 Uiso 1 1 calc R U . . .
H12D H 0.919666 0.807613 0.631320 0.030 Uiso 1 1 calc R U . . .
C13B C 0.9815(3) 0.6871(12) 0.5995(4) 0.018(3) Uani 1 1 d . . . . .
C14B C 0.9543(3) 0.5051(11) 0.5919(4) 0.020(3) Uani 1 1 d . . . . .
H14B H 0.931098 0.493115 0.619799 0.023 Uiso 1 1 calc R U . . .
C15B C 0.9957(3) 0.3669(12) 0.6012(4) 0.027(3) Uani 1 1 d . . . . .
H15C H 1.014642 0.345488 0.571064 0.032 Uiso 1 1 calc R U . . .
H15D H 0.981381 0.252605 0.612296 0.032 Uiso 1 1 calc R U . . .
C16B C 1.0301(4) 0.4513(12) 0.6418(4) 0.027(3) Uani 1 1 d . . . . .
H16C H 1.065985 0.448018 0.632463 0.033 Uiso 1 1 calc R U . . .
H16D H 1.027314 0.384898 0.673046 0.033 Uiso 1 1 calc R U . . .
C17B C 1.0127(3) 0.6465(12) 0.6482(4) 0.024(3) Uani 1 1 d . . . . .
H17B H 0.988575 0.648712 0.675574 0.029 Uiso 1 1 calc R U . . .
C18B C 1.0578(3) 0.7713(12) 0.6631(4) 0.022(3) Uani 1 1 d . . . . .
H18B H 1.084737 0.753206 0.638749 0.027 Uiso 1 1 calc R U . . .
C19B C 1.0796(3) 0.7157(14) 0.7131(4) 0.028(3) Uani 1 1 d . . . . .
H19C H 1.084681 0.584861 0.712990 0.034 Uiso 1 1 calc R U . . .
H19D H 1.054402 0.742907 0.737909 0.034 Uiso 1 1 calc R U . . .
C20B C 1.1305(4) 0.8054(14) 0.7294(4) 0.032(3) Uani 1 1 d . . . . .
H20C H 1.142601 0.752855 0.761195 0.039 Uiso 1 1 calc R U . . .
H20D H 1.124261 0.933816 0.734987 0.039 Uiso 1 1 calc R U . . .
C21B C 1.1732(4) 0.7867(13) 0.6922(4) 0.032(3) Uani 1 1 d . . . . .
H21B H 1.159147 0.828457 0.659392 0.038 Uiso 1 1 calc R U . . .
C22B C 1.2199(4) 0.9033(13) 0.7060(4) 0.038(3) Uani 1 1 d . . . . .
H22B H 1.246060 0.874445 0.681769 0.045 Uiso 1 1 calc R U . . .
C23B C 1.2442(4) 0.8645(17) 0.7572(5) 0.060(4) Uani 1 1 d . . . . .
H23D H 1.250015 0.735911 0.760723 0.090 Uiso 1 1 calc R U . . .
H23E H 1.221434 0.904801 0.782478 0.090 Uiso 1 1 calc R U . . .
H23F H 1.276607 0.927806 0.761084 0.090 Uiso 1 1 calc R U . . .
C24B C 1.2080(4) 1.1044(13) 0.7000(4) 0.046(3) Uani 1 1 d . . . . .
H24D H 1.192443 1.126089 0.667095 0.068 Uiso 1 1 calc R U . . .
H24E H 1.239541 1.172996 0.703998 0.068 Uiso 1 1 calc R U . . .
H24F H 1.184516 1.141398 0.724967 0.068 Uiso 1 1 calc R U . . .
C25B C 1.1876(4) 0.5904(13) 0.6868(4) 0.040(3) Uani 1 1 d . . . . .
H25C H 1.208617 0.553076 0.716134 0.048 Uiso 1 1 calc R U . . .
H25D H 1.156343 0.517115 0.685557 0.048 Uiso 1 1 calc R U . . .
C26B C 1.2164(4) 0.5560(16) 0.6414(4) 0.057(4) Uani 1 1 d . . . . .
H26D H 1.195279 0.588386 0.612200 0.085 Uiso 1 1 calc R U . . .
H26E H 1.225325 0.429309 0.639832 0.085 Uiso 1 1 calc R U . . .
H26F H 1.247478 0.627968 0.642527 0.085 Uiso 1 1 calc R U . . .
C27B C 1.0439(4) 0.9699(12) 0.6627(4) 0.041(3) Uani 1 1 d . . . . .
H27D H 1.033481 1.006385 0.629163 0.062 Uiso 1 1 calc R U . . .
H27E H 1.073366 1.040232 0.674307 0.062 Uiso 1 1 calc R U . . .
H27F H 1.015814 0.989961 0.684540 0.062 Uiso 1 1 calc R U . . .
C28B C 1.0167(4) 0.7227(14) 0.5573(4) 0.036(3) Uani 1 1 d . . . . .
H28D H 0.997879 0.706111 0.525699 0.053 Uiso 1 1 calc R U . . .
H28E H 1.045368 0.639480 0.559540 0.053 Uiso 1 1 calc R U . . .
H28F H 1.029410 0.845426 0.559561 0.053 Uiso 1 1 calc R U . . .
C29B C 0.8724(3) 0.7034(15) 0.4510(3) 0.038(3) Uani 1 1 d . . . . .
H29D H 0.906113 0.648457 0.450112 0.056 Uiso 1 1 calc R U . . .
H29E H 0.876038 0.833309 0.452935 0.056 Uiso 1 1 calc R U . . .
H29F H 0.852355 0.671519 0.421116 0.056 Uiso 1 1 calc R U . . .
O1C O 0.6723(2) 0.8437(9) 0.3810(3) 0.0336(19) Uani 1 1 d . . . . .
H1C H 0.660861 0.890623 0.406300 0.040 Uiso 1 1 calc R U . . .
C1C C 0.6332(4) 0.8452(13) 0.3413(4) 0.030(3) Uani 1 1 d . . . . .
H1CO H 0.600882 0.890702 0.354482 0.036 Uiso 1 1 calc R U . . .
C2C C 0.6250(4) 0.6567(13) 0.3232(4) 0.032(3) Uani 1 1 d . . . . .
H2CA H 0.614441 0.579951 0.350535 0.038 Uiso 1 1 calc R U . . .
H2CB H 0.656931 0.608434 0.310810 0.038 Uiso 1 1 calc R U . . .
C3C C 0.5832(4) 0.6574(13) 0.2812(4) 0.030(3) Uani 1 1 d . . . . .
H3CA H 0.578080 0.533740 0.269234 0.036 Uiso 1 1 calc R U . . .
H3CB H 0.550899 0.697568 0.294886 0.036 Uiso 1 1 calc R U . . .
C4C C 0.5950(4) 0.7773(13) 0.2373(4) 0.025(3) Uani 1 1 d . . . . .
C5C C 0.6099(4) 0.9617(14) 0.2571(4) 0.026(3) Uani 1 1 d . . . . .
C6C C 0.6486(4) 0.9658(13) 0.3001(4) 0.032(3) Uani 1 1 d . . . . .
H6CA H 0.681989 0.927607 0.288699 0.039 Uiso 1 1 calc R U . . .
H6CB H 0.652013 1.089504 0.312565 0.039 Uiso 1 1 calc R U . . .
C7C C 0.5956(4) 1.1148(15) 0.2355(4) 0.038(3) Uani 1 1 d . . . . .
H7C H 0.609794 1.223145 0.247861 0.046 Uiso 1 1 calc R U . . .
C8C C 0.5580(4) 1.1223(13) 0.1926(4) 0.029(3) Uani 1 1 d . . . . .
H8CA H 0.570187 1.209593 0.168430 0.035 Uiso 1 1 calc R U . . .
H8CB H 0.525317 1.166824 0.204194 0.035 Uiso 1 1 calc R U . . .
C9C C 0.5486(4) 0.9436(13) 0.1662(4) 0.024(3) Uani 1 1 d . . . . .
H9C H 0.577364 0.920521 0.144299 0.029 Uiso 1 1 calc R U . . .
C10C C 0.5468(4) 0.7931(13) 0.2036(4) 0.026(3) Uani 1 1 d . . . . .
H10C H 0.518815 0.824781 0.225689 0.032 Uiso 1 1 calc R U . . .
C11C C 0.5305(4) 0.6144(13) 0.1786(4) 0.036(3) Uani 1 1 d . . . . .
H11E H 0.558678 0.570922 0.158880 0.043 Uiso 1 1 calc R U . . .
H11F H 0.524806 0.524742 0.204507 0.043 Uiso 1 1 calc R U . . .
C12C C 0.4828(4) 0.6289(12) 0.1453(4) 0.031(3) Uani 1 1 d . . . . .
H12E H 0.453468 0.655247 0.165657 0.037 Uiso 1 1 calc R U . . .
H12F H 0.476345 0.513022 0.128727 0.037 Uiso 1 1 calc R U . . .
C13C C 0.4874(4) 0.7778(13) 0.1056(4) 0.028(3) Uani 1 1 d . . . . .
C14C C 0.4999(4) 0.9504(12) 0.1348(4) 0.024(3) Uani 1 1 d . . . . .
H14C H 0.471834 0.967397 0.157910 0.029 Uiso 1 1 calc R U . . .
C15C C 0.4930(4) 1.0973(14) 0.0950(4) 0.039(3) Uani 1 1 d . . . . .
H15E H 0.486570 1.214964 0.110005 0.046 Uiso 1 1 calc R U . . .
H15F H 0.523190 1.105847 0.074745 0.046 Uiso 1 1 calc R U . . .
C16C C 0.4462(4) 1.0314(13) 0.0641(4) 0.034(3) Uani 1 1 d . . . . .
H16E H 0.452218 1.042382 0.028568 0.040 Uiso 1 1 calc R U . . .
H16F H 0.416050 1.103460 0.071517 0.040 Uiso 1 1 calc R U . . .
C17C C 0.4374(4) 0.8306(13) 0.0780(4) 0.031(3) Uani 1 1 d . . . . .
H17C H 0.410004 0.827220 0.102212 0.038 Uiso 1 1 calc R U . . .
C18C C 0.4190(4) 0.7236(14) 0.0329(4) 0.034(3) Uani 1 1 d . . . . .
H18C H 0.444473 0.737522 0.007082 0.040 Uiso 1 1 calc R U . . .
C19C C 0.3677(4) 0.7985(15) 0.0121(4) 0.037(3) Uani 1 1 d . . . . .
H19E H 0.339658 0.743542 0.029768 0.045 Uiso 1 1 calc R U . . .
H19F H 0.366677 0.928862 0.017795 0.045 Uiso 1 1 calc R U . . .
C20C C 0.3601(4) 0.7612(16) -0.0430(4) 0.046(3) Uani 1 1 d . . . . .
H20E H 0.368368 0.634537 -0.049060 0.055 Uiso 1 1 calc R U . . .
H20F H 0.384361 0.835007 -0.060853 0.055 Uiso 1 1 calc R U . . .
C21C C 0.3062(5) 0.7986(17) -0.0644(5) 0.055(4) Uani 1 1 d . . . . .
H21C H 0.283254 0.707099 -0.050603 0.066 Uiso 1 1 calc R U . . .
C22C C 0.2857(5) 0.982(2) -0.0508(6) 0.082(5) Uani 1 1 d . . . . .
H22C H 0.284939 0.986641 -0.014081 0.099 Uiso 1 1 calc R U . . .
C23C C 0.3197(6) 1.139(2) -0.0675(6) 0.127(7) Uani 1 1 d . . . . .
H23G H 0.331401 1.114708 -0.100565 0.191 Uiso 1 1 calc R U . . .
H23H H 0.349048 1.151896 -0.044405 0.191 Uiso 1 1 calc R U . . .
H23I H 0.299891 1.249882 -0.068121 0.191 Uiso 1 1 calc R U . . .
C24C C 0.2309(5) 1.005(3) -0.0716(6) 0.146(9) Uani 1 1 d . . . . .
H24G H 0.231199 1.034752 -0.106679 0.219 Uiso 1 1 calc R U . . .
H24H H 0.214519 1.102257 -0.053943 0.219 Uiso 1 1 calc R U . . .
H24I H 0.211923 0.894446 -0.067274 0.219 Uiso 1 1 calc R U . . .
C25C C 0.3040(5) 0.775(2) -0.1206(6) 0.077(5) Uani 1 1 d . . . . .
H25E H 0.269900 0.809907 -0.133849 0.092 Uiso 1 1 calc R U . . .
H25F H 0.329053 0.855872 -0.134954 0.092 Uiso 1 1 calc R U . . .
C26C C 0.3145(5) 0.592(2) -0.1361(5) 0.092(5) Uani 1 1 d . . . . .
H26G H 0.294520 0.508447 -0.117011 0.138 Uiso 1 1 calc R U . . .
H26H H 0.350706 0.566094 -0.130301 0.138 Uiso 1 1 calc R U . . .
H26I H 0.305250 0.578458 -0.171180 0.138 Uiso 1 1 calc R U . . .
C27C C 0.4128(4) 0.5207(13) 0.0433(4) 0.046(3) Uani 1 1 d . . . . .
H27G H 0.393846 0.464658 0.015605 0.069 Uiso 1 1 calc R U . . .
H27H H 0.394231 0.504479 0.073460 0.069 Uiso 1 1 calc R U . . .
H27I H 0.446351 0.465329 0.047488 0.069 Uiso 1 1 calc R U . . .
C28C C 0.5286(4) 0.7271(15) 0.0691(4) 0.043(3) Uani 1 1 d . . . . .
H28G H 0.520537 0.610563 0.054368 0.065 Uiso 1 1 calc R U . . .
H28H H 0.561807 0.721332 0.086702 0.065 Uiso 1 1 calc R U . . .
H28I H 0.529526 0.817353 0.043040 0.065 Uiso 1 1 calc R U . . .
C29C C 0.6388(4) 0.6947(15) 0.2100(4) 0.042(3) Uani 1 1 d . . . . .
H29G H 0.634747 0.564828 0.208823 0.064 Uiso 1 1 calc R U . . .
H29H H 0.671095 0.724494 0.227307 0.064 Uiso 1 1 calc R U . . .
H29I H 0.638611 0.742036 0.176383 0.064 Uiso 1 1 calc R U . . .
O1D O 0.5560(2) 0.1467(9) 0.4004(3) 0.039(2) Uani 1 1 d . . . . .
H1DO H 0.539669 0.165602 0.425697 0.047 Uiso 1 1 calc R U . . .
C1D C 0.5226(4) 0.1601(14) 0.3577(4) 0.034(3) Uani 1 1 d . . . . .
H1D H 0.542554 0.129034 0.328463 0.041 Uiso 1 1 calc R U . . .
C2D C 0.5023(4) 0.3429(13) 0.3501(4) 0.031(3) Uani 1 1 d . . . . .
H2DA H 0.530769 0.429037 0.349731 0.037 Uiso 1 1 calc R U . . .
H2DB H 0.480740 0.374979 0.377616 0.037 Uiso 1 1 calc R U . . .
C3D C 0.4712(4) 0.3542(14) 0.3016(4) 0.034(3) Uani 1 1 d . . . . .
H3DA H 0.493322 0.325088 0.274246 0.041 Uiso 1 1 calc R U . . .
H3DB H 0.459124 0.478318 0.296773 0.041 Uiso 1 1 calc R U . . .
C4D C 0.4253(4) 0.2283(12) 0.2993(4) 0.022(3) Uani 1 1 d . . . . .
C5D C 0.4435(4) 0.0404(14) 0.3146(4) 0.033(3) Uani 1 1 d . . . . .
C6D C 0.4784(4) 0.0287(13) 0.3595(4) 0.034(3) Uani 1 1 d . . . . .
H6DA H 0.492039 -0.094086 0.362457 0.040 Uiso 1 1 calc R U . . .
H6DB H 0.459012 0.053470 0.389057 0.040 Uiso 1 1 calc R U . . .
C7D C 0.4260(4) -0.1066(14) 0.2925(4) 0.037(3) Uani 1 1 d . . . . .
H7D H 0.436154 -0.218564 0.306078 0.045 Uiso 1 1 calc R U . . .
C8D C 0.3916(4) -0.1060(13) 0.2478(4) 0.033(3) Uani 1 1 d . . . . .
H8DA H 0.366207 -0.202089 0.251182 0.040 Uiso 1 1 calc R U . . .
H8DB H 0.411766 -0.135622 0.219095 0.040 Uiso 1 1 calc R U . . .
C9D C 0.3636(3) 0.0667(12) 0.2371(4) 0.023(3) Uani 1 1 d . . . . .
H9D H 0.336111 0.077508 0.261093 0.028 Uiso 1 1 calc R U . . .
C10D C 0.4011(3) 0.2245(12) 0.2465(4) 0.022(3) Uani 1 1 d . . . . .
H10D H 0.429682 0.203756 0.224248 0.027 Uiso 1 1 calc R U . . .
C11D C 0.3778(4) 0.4018(12) 0.2308(4) 0.028(3) Uani 1 1 d . . . . .
H11G H 0.405008 0.492951 0.231143 0.034 Uiso 1 1 calc R U . . .
H11H H 0.353201 0.437874 0.255392 0.034 Uiso 1 1 calc R U . . .
C12D C 0.3505(4) 0.4004(12) 0.1792(4) 0.033(3) Uani 1 1 d . . . . .
H12G H 0.333563 0.516828 0.173290 0.039 Uiso 1 1 calc R U . . .
H12H H 0.375922 0.384682 0.153830 0.039 Uiso 1 1 calc R U . . .
C13D C 0.3107(3) 0.2505(13) 0.1739(4) 0.022(3) Uani 1 1 d . . . . .
C14D C 0.3395(4) 0.0797(12) 0.1866(4) 0.024(3) Uani 1 1 d . . . . .
H14D H 0.367867 0.073435 0.163500 0.029 Uiso 1 1 calc R U . . .
C15D C 0.3019(4) -0.0640(13) 0.1700(4) 0.035(3) Uani 1 1 d . . . . .
H15G H 0.278142 -0.090242 0.196275 0.043 Uiso 1 1 calc R U . . .
H15H H 0.319866 -0.175247 0.161748 0.043 Uiso 1 1 calc R U . . .
C16D C 0.2733(4) 0.0119(13) 0.1244(4) 0.038(3) Uani 1 1 d . . . . .
H16G H 0.236189 -0.002115 0.127241 0.045 Uiso 1 1 calc R U . . .
H16H H 0.283461 -0.050702 0.094333 0.045 Uiso 1 1 calc R U . . .
C17D C 0.2876(4) 0.2128(14) 0.1220(4) 0.030(3) Uani 1 1 d . . . . .
H17D H 0.315619 0.224065 0.098589 0.036 Uiso 1 1 calc R U . . .
C18D C 0.2430(4) 0.3273(14) 0.1015(4) 0.033(3) Uani 1 1 d . . . . .
H18D H 0.213401 0.307994 0.122605 0.040 Uiso 1 1 calc R U . . .
C19D C 0.2277(4) 0.2707(15) 0.0486(4) 0.043(3) Uani 1 1 d . . . . .
H19G H 0.231812 0.139953 0.045579 0.052 Uiso 1 1 calc R U . . .
H19H H 0.250912 0.328006 0.025685 0.052 Uiso 1 1 calc R U . . .
C20D C 0.1725(4) 0.3211(16) 0.0331(4) 0.049(3) Uani 1 1 d . . . . .
H20G H 0.168233 0.319073 -0.003240 0.058 Uiso 1 1 calc R U . . .
H20H H 0.165471 0.443961 0.044351 0.058 Uiso 1 1 calc R U . . .
C21D C 0.1331(4) 0.1892(15) 0.0555(4) 0.047(3) Uani 1 1 d . . . . .
H21D H 0.146844 0.155234 0.089146 0.056 Uiso 1 1 calc R U . . .
C22D C 0.0811(5) 0.2704(18) 0.0615(5) 0.060(4) Uani 1 1 d . . . . .
H22D H 0.058108 0.173772 0.072717 0.071 Uiso 1 1 calc R U . . .
C23D C 0.0833(6) 0.4154(18) 0.1012(5) 0.090(5) Uani 1 1 d . . . . .
H23J H 0.106605 0.509851 0.091697 0.135 Uiso 1 1 calc R U . . .
H23K H 0.095319 0.363494 0.132643 0.135 Uiso 1 1 calc R U . . .
H23L H 0.049313 0.465754 0.104522 0.135 Uiso 1 1 calc R U . . .
C24D C 0.0575(5) 0.348(2) 0.0134(5) 0.089(6) Uani 1 1 d . . . . .
H24J H 0.079449 0.442410 0.001423 0.134 Uiso 1 1 calc R U . . .
H24K H 0.023959 0.397804 0.019553 0.134 Uiso 1 1 calc R U . . .
H24L H 0.053902 0.253432 -0.011366 0.134 Uiso 1 1 calc R U . . .
C25D C 0.1302(5) 0.0166(16) 0.0243(5) 0.067(4) Uani 1 1 d . . . . .
H25G H 0.113005 0.043836 -0.007995 0.081 Uiso 1 1 calc R U . . .
H25H H 0.165080 -0.023665 0.018076 0.081 Uiso 1 1 calc R U . . .
C26D C 0.1020(6) -0.1336(18) 0.0485(5) 0.095(6) Uani 1 1 d . . . . .
H26J H 0.065929 -0.103488 0.049229 0.143 Uiso 1 1 calc R U . . .
H26K H 0.115935 -0.150680 0.082184 0.143 Uiso 1 1 calc R U . . .
H26L H 0.106068 -0.243811 0.029651 0.143 Uiso 1 1 calc R U . . .
C27D C 0.2550(4) 0.5273(14) 0.1007(5) 0.057(4) Uani 1 1 d . . . . .
H27J H 0.227598 0.590588 0.082562 0.086 Uiso 1 1 calc R U . . .
H27K H 0.287030 0.546566 0.084523 0.086 Uiso 1 1 calc R U . . .
H27L H 0.258118 0.572499 0.134546 0.086 Uiso 1 1 calc R U . . .
C28D C 0.2678(4) 0.2821(14) 0.2103(4) 0.039(3) Uani 1 1 d . . . . .
H28J H 0.251956 0.398340 0.203632 0.059 Uiso 1 1 calc R U . . .
H28K H 0.282179 0.279897 0.244199 0.059 Uiso 1 1 calc R U . . .
H28L H 0.242182 0.187928 0.206131 0.059 Uiso 1 1 calc R U . . .
C29D C 0.3874(3) 0.2919(15) 0.3375(4) 0.043(3) Uani 1 1 d . . . . .
H29J H 0.381575 0.420342 0.333650 0.065 Uiso 1 1 calc R U . . .
H29K H 0.401376 0.267316 0.370794 0.065 Uiso 1 1 calc R U . . .
H29L H 0.355132 0.228175 0.332170 0.065 Uiso 1 1 calc R U . . .
O1W O 0.5407(3) 0.1654(10) 0.5599(3) 0.043(2) Uani 1 1 d . . . . .
H1W H 0.557552 0.258819 0.565421 0.052 Uiso 1 1 calc R U . . .
O2W O 0.5120(3) 0.2390(12) 0.4842(3) 0.057(3) Uani 1 1 d . . . . .
C1W C 0.5035(4) 0.1988(15) 0.5263(5) 0.040(3) Uani 1 1 d . . . . .
C2W C 0.4512(3) 0.1826(15) 0.5455(4) 0.037(3) Uani 1 1 d . . . . .
H2WA H 0.446430 0.277371 0.570208 0.044 Uiso 1 1 calc R U . . .
H2WB H 0.448240 0.066170 0.562303 0.044 Uiso 1 1 calc R U . . .
C3W C 0.4090(4) 0.1971(18) 0.5055(4) 0.060(4) Uani 1 1 d . . . . .
H3WA H 0.411714 0.311740 0.488462 0.089 Uiso 1 1 calc R U . . .
H3WB H 0.375973 0.189201 0.520430 0.089 Uiso 1 1 calc R U . . .
H3WC H 0.412271 0.099679 0.481776 0.089 Uiso 1 1 calc R U . . .
O3W O 0.6551(2) 0.1823(9) 0.4266(3) 0.0316(19) Uani 1 1 d D . . . .
H3OA H 0.668(3) 0.267(8) 0.414(3) 0.038 Uiso 1 1 d D U . . .
H3OB H 0.6278(17) 0.165(11) 0.413(3) 0.038 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1A C1A 1.449(10) . ?
O1A H1AO 0.8400 . ?
C1A C2A 1.511(13) . ?
C1A C6A 1.543(13) . ?
C1A H1A 1.0000 . ?
C2A C3A 1.521(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.545(12) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.527(13) . ?
C4A C29A 1.535(11) . ?
C4A C10A 1.541(13) . ?
C5A C7A 1.307(13) . ?
C5A C6A 1.522(13) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.501(13) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.526(12) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C14A 1.526(12) . ?
C9A C10A 1.550(13) . ?
C9A H9A 1.0000 . ?
C10A C11A 1.529(12) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.542(12) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.534(13) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.529(13) . ?
C13A C28A 1.552(12) . ?
C13A C17A 1.564(13) . ?
C14A C15A 1.523(13) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.536(12) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.548(13) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.523(13) . ?
C17A H17A 1.0000 . ?
C18A C27A 1.520(13) . ?
C18A C19A 1.545(13) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.520(13) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.543(13) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.530(15) . ?
C21A C25A 1.552(16) . ?
C21A H21A 1.0000 . ?
C22A C23A 1.511(16) . ?
C22A C24A 1.562(15) . ?
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 1.521(15) . ?
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 1.441(11) . ?
O1B H1BO 0.8400 . ?
C1B C2B 1.490(12) . ?
C1B C6B 1.527(12) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.527(12) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.556(11) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.525(13) . ?
C4B C10B 1.540(13) . ?
C4B C29B 1.573(12) . ?
C5B C7B 1.351(13) . ?
C5B C6B 1.509(13) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.487(13) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.525(12) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C14B 1.540(13) . ?
C9B C10B 1.542(12) . ?
C9B H9B 1.0000 . ?
C10B C11B 1.529(12) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.540(13) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.539(12) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C28B 1.531(12) . ?
C13B C14B 1.551(12) . ?
C13B C17B 1.557(13) . ?
C14B C15B 1.518(12) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.534(13) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.546(12) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.554(12) . ?
C17B H17B 1.0000 . ?
C18B C19B 1.511(12) . ?
C18B C27B 1.534(12) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.547(12) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.554(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C25B 1.529(13) . ?
C21B C22B 1.542(13) . ?
C21B H21B 1.0000 . ?
C22B C23B 1.533(15) . ?
C22B C24B 1.546(13) . ?
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 1.501(13) . ?
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 1.460(11) . ?
O1C H1C 0.8400 . ?
C1C C6C 1.508(13) . ?
C1C C2C 1.509(13) . ?
C1C H1CO 1.0000 . ?
C2C C3C 1.550(12) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.537(12) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C C5C 1.529(14) . ?
C4C C29C 1.533(12) . ?
C4C C10C 1.539(13) . ?
C5C C7C 1.335(13) . ?
C5C C6C 1.517(13) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C C8C 1.498(13) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.534(13) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C C14C 1.512(13) . ?
C9C C10C 1.521(13) . ?
C9C H9C 1.0000 . ?
C10C C11C 1.553(13) . ?
C10C H10C 1.0000 . ?
C11C C12C 1.521(13) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C13C 1.561(13) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C17C 1.538(14) . ?
C13C C14C 1.545(13) . ?
C13C C28C 1.554(12) . ?
C14C C15C 1.548(13) . ?
C14C H14C 1.0000 . ?
C15C C16C 1.541(13) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C C17C 1.572(13) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C C18C 1.525(14) . ?
C17C H17C 1.0000 . ?
C18C C19C 1.547(13) . ?
C18C C27C 1.557(14) . ?
C18C H18C 1.0000 . ?
C19C C20C 1.527(13) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.536(14) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C22C 1.527(17) . ?
C21C C25C 1.535(17) . ?
C21C H21C 1.0000 . ?
C22C C24C 1.540(16) . ?
C22C C23C 1.562(18) . ?
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 1.465(17) . ?
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 1.428(11) . ?
O1D H1DO 0.8400 . ?
C1D C2D 1.483(13) . ?
C1D C6D 1.528(13) . ?
C1D H1D 1.0000 . ?
C2D C3D 1.524(13) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.534(12) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D C5D 1.540(13) . ?
C4D C10D 1.545(13) . ?
C4D C29D 1.548(12) . ?
C5D C7D 1.328(14) . ?
C5D C6D 1.498(14) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C8D 1.484(14) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.513(12) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D C14D 1.488(13) . ?
C9D C10D 1.556(12) . ?
C9D H9D 1.0000 . ?
C10D C11D 1.516(12) . ?
C10D H10D 1.0000 . ?
C11D C12D 1.550(13) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D C13D 1.540(13) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.521(12) . ?
C13D C17D 1.536(13) . ?
C13D C28D 1.555(12) . ?
C14D C15D 1.519(12) . ?
C14D H14D 1.0000 . ?
C15D C16D 1.533(13) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C16D C17D 1.555(13) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C17D C18D 1.540(13) . ?
C17D H17D 1.0000 . ?
C18D C27D 1.533(13) . ?
C18D C19D 1.538(14) . ?
C18D H18D 1.0000 . ?
C19D C20D 1.545(13) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D C21D 1.575(14) . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
C21D C22D 1.518(15) . ?
C21D C25D 1.548(15) . ?
C21D H21D 1.0000 . ?
C22D C23D 1.530(16) . ?
C22D C24D 1.538(16) . ?
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 1.515(15) . ?
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 . ?
O1W C1W 1.333(13) . ?
O1W H1W 0.8400 . ?
O2W C1W 1.216(13) . ?
C1W C2W 1.501(13) . ?
C2W C3W 1.524(13) . ?
C2W H2WA 0.9900 . ?
C2W H2WB 0.9900 . ?
C3W H3WA 0.9800 . ?
C3W H3WB 0.9800 . ?
C3W H3WC 0.9800 . ?
O3W H3OA 0.800(14) . ?
O3W H3OB 0.805(14) . ?

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
C1A O1A H1AO 109.5 . . ?
O1A C1A C2A 111.1(8) . . ?
O1A C1A C6A 108.0(8) . . ?
C2A C1A C6A 110.2(8) . . ?
O1A C1A H1A 109.2 . . ?
C2A C1A H1A 109.2 . . ?
C6A C1A H1A 109.2 . . ?
C1A C2A C3A 108.6(8) . . ?
C1A C2A H2AA 110.0 . . ?
C3A C2A H2AA 110.0 . . ?
C1A C2A H2AB 110.0 . . ?
C3A C2A H2AB 110.0 . . ?
H2AA C2A H2AB 108.3 . . ?
C2A C3A C4A 114.7(8) . . ?
C2A C3A H3AA 108.6 . . ?
C4A C3A H3AA 108.6 . . ?
C2A C3A H3AB 108.6 . . ?
C4A C3A H3AB 108.6 . . ?
H3AA C3A H3AB 107.6 . . ?
C5A C4A C29A 109.4(7) . . ?
C5A C4A C10A 108.9(7) . . ?
C29A C4A C10A 111.3(8) . . ?
C5A C4A C3A 108.1(8) . . ?
C29A C4A C3A 109.2(8) . . ?
C10A C4A C3A 109.9(8) . . ?
C7A C5A C6A 120.1(9) . . ?
C7A C5A C4A 124.2(10) . . ?
C6A C5A C4A 115.3(8) . . ?
C5A C6A C1A 111.6(8) . . ?
C5A C6A H6AA 109.3 . . ?
C1A C6A H6AA 109.3 . . ?
C5A C6A H6AB 109.3 . . ?
C1A C6A H6AB 109.3 . . ?
H6AA C6A H6AB 108.0 . . ?
C5A C7A C8A 124.2(10) . . ?
C5A C7A H7A 117.9 . . ?
C8A C7A H7A 117.9 . . ?
C7A C8A C9A 113.0(8) . . ?
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 . . ?
C8A C9A C14A 111.3(8) . . ?
C8A C9A C10A 109.0(8) . . ?
C14A C9A C10A 109.7(8) . . ?
C8A C9A H9A 108.9 . . ?
C14A C9A H9A 108.9 . . ?
C10A C9A H9A 108.9 . . ?
C11A C10A C4A 113.4(8) . . ?
C11A C10A C9A 113.2(8) . . ?
C4A C10A C9A 112.4(8) . . ?
C11A C10A H10A 105.7 . . ?
C4A C10A H10A 105.7 . . ?
C9A C10A H10A 105.7 . . ?
C10A C11A C12A 113.5(8) . . ?
C10A C11A H11A 108.9 . . ?
C12A C11A H11A 108.9 . . ?
C10A C11A H11B 108.9 . . ?
C12A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
C13A C12A C11A 111.6(8) . . ?
C13A C12A H12A 109.3 . . ?
C11A C12A H12A 109.3 . . ?
C13A C12A H12B 109.3 . . ?
C11A C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
C14A C13A C12A 105.6(8) . . ?
C14A C13A C28A 113.6(8) . . ?
C12A C13A C28A 112.2(8) . . ?
C14A C13A C17A 100.1(7) . . ?
C12A C13A C17A 115.0(8) . . ?
C28A C13A C17A 109.7(9) . . ?
C15A C14A C9A 118.3(8) . . ?
C15A C14A C13A 103.4(8) . . ?
C9A C14A C13A 114.7(8) . . ?
C15A C14A H14A 106.6 . . ?
C9A C14A H14A 106.6 . . ?
C13A C14A H14A 106.6 . . ?
C14A C15A C16A 103.9(8) . . ?
C14A C15A H15A 111.0 . . ?
C16A C15A H15A 111.0 . . ?
C14A C15A H15B 111.0 . . ?
C16A C15A H15B 111.0 . . ?
H15A C15A H15B 109.0 . . ?
C15A C16A C17A 106.9(8) . . ?
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 . . ?
C18A C17A C16A 112.5(9) . . ?
C18A C17A C13A 119.3(8) . . ?
C16A C17A C13A 103.3(7) . . ?
C18A C17A H17A 107.0 . . ?
C16A C17A H17A 107.0 . . ?
C13A C17A H17A 107.0 . . ?
C27A C18A C17A 113.7(9) . . ?
C27A C18A C19A 108.3(8) . . ?
C17A C18A C19A 110.5(8) . . ?
C27A C18A H18A 108.0 . . ?
C17A C18A H18A 108.0 . . ?
C19A C18A H18A 108.0 . . ?
C20A C19A C18A 114.8(9) . . ?
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 . . ?
C19A C20A C21A 115.1(9) . . ?
C19A C20A H20A 108.5 . . ?
C21A C20A H20A 108.5 . . ?
C19A C20A H20B 108.5 . . ?
C21A C20A H20B 108.5 . . ?
H20A C20A H20B 107.5 . . ?
C22A C21A C20A 112.6(10) . . ?
C22A C21A C25A 112.2(10) . . ?
C20A C21A C25A 111.3(10) . . ?
C22A C21A H21A 106.8 . . ?
C20A C21A H21A 106.8 . . ?
C25A C21A H21A 106.8 . . ?
C23A C22A C21A 112.6(11) . . ?
C23A C22A C24A 108.4(11) . . ?
C21A C22A C24A 111.9(11) . . ?
C23A C22A H22A 107.9 . . ?
C21A C22A H22A 107.9 . . ?
C24A C22A H22A 107.9 . . ?
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 . . ?
C26A C25A C21A 116.0(11) . . ?
C26A C25A H25A 108.3 . . ?
C21A C25A H25A 108.3 . . ?
C26A C25A H25B 108.3 . . ?
C21A C25A H25B 108.3 . . ?
H25A C25A H25B 107.4 . . ?
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 C2B 112.6(8) . . ?
O1B C1B C6B 108.1(8) . . ?
C2B C1B C6B 111.1(8) . . ?
O1B C1B H1B 108.3 . . ?
C2B C1B H1B 108.3 . . ?
C6B C1B H1B 108.3 . . ?
C1B C2B C3B 109.3(8) . . ?
C1B C2B H2BA 109.8 . . ?
C3B C2B H2BA 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
C3B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.3 . . ?
C2B C3B C4B 115.2(8) . . ?
C2B C3B H3BA 108.5 . . ?
C4B C3B H3BA 108.5 . . ?
C2B C3B H3BB 108.5 . . ?
C4B C3B H3BB 108.5 . . ?
H3BA C3B H3BB 107.5 . . ?
C5B C4B C10B 110.2(8) . . ?
C5B C4B C3B 107.5(7) . . ?
C10B C4B C3B 110.2(8) . . ?
C5B C4B C29B 109.1(8) . . ?
C10B C4B C29B 112.0(7) . . ?
C3B C4B C29B 107.7(8) . . ?
C7B C5B C6B 119.8(9) . . ?
C7B C5B C4B 122.8(9) . . ?
C6B C5B C4B 116.5(9) . . ?
C5B C6B C1B 112.6(8) . . ?
C5B C6B H6BA 109.1 . . ?
C1B C6B H6BA 109.1 . . ?
C5B C6B H6BB 109.1 . . ?
C1B C6B H6BB 109.1 . . ?
H6BA C6B H6BB 107.8 . . ?
C5B C7B C8B 123.7(9) . . ?
C5B C7B H7B 118.1 . . ?
C8B C7B H7B 118.1 . . ?
C7B C8B C9B 113.2(8) . . ?
C7B C8B H8BA 108.9 . . ?
C9B C8B H8BA 108.9 . . ?
C7B C8B H8BB 108.9 . . ?
C9B C8B H8BB 108.9 . . ?
H8BA C8B H8BB 107.8 . . ?
C8B C9B C14B 110.2(8) . . ?
C8B C9B C10B 111.3(7) . . ?
C14B C9B C10B 109.3(8) . . ?
C8B C9B H9B 108.6 . . ?
C14B C9B H9B 108.6 . . ?
C10B C9B H9B 108.6 . . ?
C11B C10B C4B 114.3(8) . . ?
C11B C10B C9B 112.0(7) . . ?
C4B C10B C9B 111.7(8) . . ?
C11B C10B H10B 106.1 . . ?
C4B C10B H10B 106.1 . . ?
C9B C10B H10B 106.1 . . ?
C10B C11B C12B 114.7(8) . . ?
C10B C11B H11C 108.6 . . ?
C12B C11B H11C 108.6 . . ?
C10B C11B H11D 108.6 . . ?
C12B C11B H11D 108.6 . . ?
H11C C11B H11D 107.6 . . ?
C13B C12B C11B 111.7(8) . . ?
C13B C12B H12C 109.3 . . ?
C11B C12B H12C 109.3 . . ?
C13B C12B H12D 109.3 . . ?
C11B C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C28B C13B C12B 111.9(8) . . ?
C28B C13B C14B 110.3(8) . . ?
C12B C13B C14B 106.3(7) . . ?
C28B C13B C17B 110.9(7) . . ?
C12B C13B C17B 117.1(8) . . ?
C14B C13B C17B 99.5(7) . . ?
C15B C14B C9B 118.7(8) . . ?
C15B C14B C13B 104.6(7) . . ?
C9B C14B C13B 114.9(8) . . ?
C15B C14B H14B 105.9 . . ?
C9B C14B H14B 105.9 . . ?
C13B C14B H14B 105.9 . . ?
C14B C15B C16B 103.7(8) . . ?
C14B C15B H15C 111.0 . . ?
C16B C15B H15C 111.0 . . ?
C14B C15B H15D 111.0 . . ?
C16B C15B H15D 111.0 . . ?
H15C C15B H15D 109.0 . . ?
C15B C16B C17B 107.5(8) . . ?
C15B C16B H16C 110.2 . . ?
C17B C16B H16C 110.2 . . ?
C15B C16B H16D 110.2 . . ?
C17B C16B H16D 110.2 . . ?
H16C C16B H16D 108.5 . . ?
C16B C17B C18B 111.7(7) . . ?
C16B C17B C13B 103.8(8) . . ?
C18B C17B C13B 118.2(8) . . ?
C16B C17B H17B 107.6 . . ?
C18B C17B H17B 107.6 . . ?
C13B C17B H17B 107.6 . . ?
C19B C18B C27B 110.7(8) . . ?
C19B C18B C17B 108.9(8) . . ?
C27B C18B C17B 113.7(8) . . ?
C19B C18B H18B 107.8 . . ?
C27B C18B H18B 107.8 . . ?
C17B C18B H18B 107.8 . . ?
C18B C19B C20B 115.3(8) . . ?
C18B C19B H19C 108.4 . . ?
C20B C19B H19C 108.4 . . ?
C18B C19B H19D 108.4 . . ?
C20B C19B H19D 108.4 . . ?
H19C C19B H19D 107.5 . . ?
C19B C20B C21B 114.8(8) . . ?
C19B C20B H20C 108.6 . . ?
C21B C20B H20C 108.6 . . ?
C19B C20B H20D 108.6 . . ?
C21B C20B H20D 108.6 . . ?
H20C C20B H20D 107.5 . . ?
C25B C21B C22B 111.8(8) . . ?
C25B C21B C20B 109.8(8) . . ?
C22B C21B C20B 112.6(9) . . ?
C25B C21B H21B 107.5 . . ?
C22B C21B H21B 107.5 . . ?
C20B C21B H21B 107.5 . . ?
C23B C22B C21B 114.2(9) . . ?
C23B C22B C24B 110.9(10) . . ?
C21B C22B C24B 111.8(9) . . ?
C23B C22B H22B 106.5 . . ?
C21B C22B H22B 106.5 . . ?
C24B C22B H22B 106.5 . . ?
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 . . ?
C26B C25B C21B 112.3(9) . . ?
C26B C25B H25C 109.1 . . ?
C21B C25B H25C 109.1 . . ?
C26B C25B H25D 109.1 . . ?
C21B C25B H25D 109.1 . . ?
H25C C25B H25D 107.9 . . ?
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 H1C 109.5 . . ?
O1C C1C C6C 110.5(8) . . ?
O1C C1C C2C 108.7(8) . . ?
C6C C1C C2C 111.0(9) . . ?
O1C C1C H1CO 108.9 . . ?
C6C C1C H1CO 108.9 . . ?
C2C C1C H1CO 108.9 . . ?
C1C C2C C3C 108.9(8) . . ?
C1C C2C H2CA 109.9 . . ?
C3C C2C H2CA 109.9 . . ?
C1C C2C H2CB 109.9 . . ?
C3C C2C H2CB 109.9 . . ?
H2CA C2C H2CB 108.3 . . ?
C4C C3C C2C 114.2(8) . . ?
C4C C3C H3CA 108.7 . . ?
C2C C3C H3CA 108.7 . . ?
C4C C3C H3CB 108.7 . . ?
C2C C3C H3CB 108.7 . . ?
H3CA C3C H3CB 107.6 . . ?
C5C C4C C29C 110.4(8) . . ?
C5C C4C C3C 108.3(8) . . ?
C29C C4C C3C 108.9(8) . . ?
C5C C4C C10C 109.4(8) . . ?
C29C C4C C10C 111.3(8) . . ?
C3C C4C C10C 108.5(8) . . ?
C7C C5C C6C 119.2(10) . . ?
C7C C5C C4C 124.0(10) . . ?
C6C C5C C4C 116.3(9) . . ?
C1C C6C C5C 111.5(8) . . ?
C1C C6C H6CA 109.3 . . ?
C5C C6C H6CA 109.3 . . ?
C1C C6C H6CB 109.3 . . ?
C5C C6C H6CB 109.3 . . ?
H6CA C6C H6CB 108.0 . . ?
C5C C7C C8C 122.6(10) . . ?
C5C C7C H7C 118.7 . . ?
C8C C7C H7C 118.7 . . ?
C7C C8C C9C 114.7(9) . . ?
C7C C8C H8CA 108.6 . . ?
C9C C8C H8CA 108.6 . . ?
C7C C8C H8CB 108.6 . . ?
C9C C8C H8CB 108.6 . . ?
H8CA C8C H8CB 107.6 . . ?
C14C C9C C10C 110.5(8) . . ?
C14C C9C C8C 110.5(8) . . ?
C10C C9C C8C 110.2(8) . . ?
C14C C9C H9C 108.5 . . ?
C10C C9C H9C 108.5 . . ?
C8C C9C H9C 108.5 . . ?
C9C C10C C4C 113.9(8) . . ?
C9C C10C C11C 111.3(8) . . ?
C4C C10C C11C 113.5(8) . . ?
C9C C10C H10C 105.8 . . ?
C4C C10C H10C 105.8 . . ?
C11C C10C H10C 105.8 . . ?
C12C C11C C10C 113.8(8) . . ?
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(9) . . ?
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 . . ?
C17C C13C C14C 101.1(8) . . ?
C17C C13C C28C 111.0(9) . . ?
C14C C13C C28C 113.2(8) . . ?
C17C C13C C12C 115.5(8) . . ?
C14C C13C C12C 105.4(8) . . ?
C28C C13C C12C 110.2(8) . . ?
C9C C14C C13C 114.7(8) . . ?
C9C C14C C15C 119.2(8) . . ?
C13C C14C C15C 102.8(8) . . ?
C9C C14C H14C 106.4 . . ?
C13C C14C H14C 106.4 . . ?
C15C C14C H14C 106.4 . . ?
C16C C15C C14C 102.6(8) . . ?
C16C C15C H15E 111.3 . . ?
C14C C15C H15E 111.3 . . ?
C16C C15C H15F 111.3 . . ?
C14C C15C H15F 111.3 . . ?
H15E C15C H15F 109.2 . . ?
C15C C16C C17C 107.4(8) . . ?
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 119.5(8) . . ?
C18C C17C C16C 110.9(9) . . ?
C13C C17C C16C 103.4(8) . . ?
C18C C17C H17C 107.5 . . ?
C13C C17C H17C 107.5 . . ?
C16C C17C H17C 107.5 . . ?
C17C C18C C19C 110.2(9) . . ?
C17C C18C C27C 113.6(9) . . ?
C19C C18C C27C 108.9(9) . . ?
C17C C18C H18C 108.0 . . ?
C19C C18C H18C 108.0 . . ?
C27C C18C H18C 108.0 . . ?
C20C C19C C18C 111.5(9) . . ?
C20C C19C H19E 109.3 . . ?
C18C C19C H19E 109.3 . . ?
C20C C19C H19F 109.3 . . ?
C18C C19C H19F 109.3 . . ?
H19E C19C H19F 108.0 . . ?
C19C C20C C21C 114.7(9) . . ?
C19C C20C H20E 108.6 . . ?
C21C C20C H20E 108.6 . . ?
C19C C20C H20F 108.6 . . ?
C21C C20C H20F 108.6 . . ?
H20E C20C H20F 107.6 . . ?
C22C C21C C25C 110.3(12) . . ?
C22C C21C C20C 113.8(11) . . ?
C25C C21C C20C 110.5(10) . . ?
C22C C21C H21C 107.3 . . ?
C25C C21C H21C 107.3 . . ?
C20C C21C H21C 107.3 . . ?
C21C C22C C24C 110.6(13) . . ?
C21C C22C C23C 113.3(11) . . ?
C24C C22C C23C 110.3(14) . . ?
C21C C22C H22C 107.5 . . ?
C24C C22C H22C 107.5 . . ?
C23C C22C H22C 107.5 . . ?
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 . . ?
C26C C25C C21C 113.2(13) . . ?
C26C C25C H25E 108.9 . . ?
C21C C25C H25E 108.9 . . ?
C26C C25C H25F 108.9 . . ?
C21C C25C H25F 108.9 . . ?
H25E C25C H25F 107.7 . . ?
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 112.6(9) . . ?
O1D C1D C6D 111.9(9) . . ?
C2D C1D C6D 109.2(8) . . ?
O1D C1D H1D 107.7 . . ?
C2D C1D H1D 107.7 . . ?
C6D C1D H1D 107.7 . . ?
C1D C2D C3D 110.5(9) . . ?
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 113.2(8) . . ?
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 . . ?
C3D C4D C5D 108.4(8) . . ?
C3D C4D C10D 110.0(8) . . ?
C5D C4D C10D 110.2(8) . . ?
C3D C4D C29D 108.4(8) . . ?
C5D C4D C29D 107.7(8) . . ?
C10D C4D C29D 112.1(8) . . ?
C7D C5D C6D 120.6(10) . . ?
C7D C5D C4D 122.6(10) . . ?
C6D C5D C4D 116.5(9) . . ?
C5D C6D C1D 112.3(9) . . ?
C5D C6D H6DA 109.2 . . ?
C1D C6D H6DA 109.2 . . ?
C5D C6D H6DB 109.2 . . ?
C1D C6D H6DB 109.2 . . ?
H6DA C6D H6DB 107.9 . . ?
C5D C7D C8D 123.7(10) . . ?
C5D C7D H7D 118.1 . . ?
C8D C7D H7D 118.1 . . ?
C7D C8D C9D 115.9(9) . . ?
C7D C8D H8DA 108.3 . . ?
C9D C8D H8DA 108.3 . . ?
C7D C8D H8DB 108.3 . . ?
C9D C8D H8DB 108.3 . . ?
H8DA C8D H8DB 107.4 . . ?
C14D C9D C8D 114.8(8) . . ?
C14D C9D C10D 110.1(8) . . ?
C8D C9D C10D 108.5(8) . . ?
C14D C9D H9D 107.7 . . ?
C8D C9D H9D 107.7 . . ?
C10D C9D H9D 107.7 . . ?
C11D C10D C4D 112.9(8) . . ?
C11D C10D C9D 112.0(8) . . ?
C4D C10D C9D 113.6(8) . . ?
C11D C10D H10D 105.9 . . ?
C4D C10D H10D 105.9 . . ?
C9D C10D H10D 105.9 . . ?
C10D C11D C12D 114.5(8) . . ?
C10D C11D H11G 108.6 . . ?
C12D C11D H11G 108.6 . . ?
C10D C11D H11H 108.6 . . ?
C12D C11D H11H 108.6 . . ?
H11G C11D H11H 107.6 . . ?
C13D C12D C11D 112.1(8) . . ?
C13D C12D H12G 109.2 . . ?
C11D C12D H12G 109.2 . . ?
C13D C12D H12H 109.2 . . ?
C11D C12D H12H 109.2 . . ?
H12G C12D H12H 107.9 . . ?
C14D C13D C17D 103.2(8) . . ?
C14D C13D C12D 105.2(7) . . ?
C17D C13D C12D 117.4(8) . . ?
C14D C13D C28D 110.7(8) . . ?
C17D C13D C28D 110.0(8) . . ?
C12D C13D C28D 110.0(8) . . ?
C9D C14D C15D 118.3(8) . . ?
C9D C14D C13D 117.0(8) . . ?
C15D C14D C13D 102.5(8) . . ?
C9D C14D H14D 106.0 . . ?
C15D C14D H14D 106.0 . . ?
C13D C14D H14D 106.0 . . ?
C14D C15D C16D 105.6(8) . . ?
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 106.3(9) . . ?
C15D C16D H16G 110.5 . . ?
C17D C16D H16G 110.5 . . ?
C15D C16D H16H 110.5 . . ?
C17D C16D H16H 110.5 . . ?
H16G C16D H16H 108.7 . . ?
C13D C17D C18D 119.6(8) . . ?
C13D C17D C16D 103.1(9) . . ?
C18D C17D C16D 111.8(8) . . ?
C13D C17D H17D 107.2 . . ?
C18D C17D H17D 107.2 . . ?
C16D C17D H17D 107.2 . . ?
C27D C18D C19D 107.6(9) . . ?
C27D C18D C17D 113.3(9) . . ?
C19D C18D C17D 110.5(9) . . ?
C27D C18D H18D 108.5 . . ?
C19D C18D H18D 108.5 . . ?
C17D C18D H18D 108.5 . . ?
C18D C19D C20D 113.1(9) . . ?
C18D C19D H19G 109.0 . . ?
C20D C19D H19G 109.0 . . ?
C18D C19D H19H 109.0 . . ?
C20D C19D H19H 109.0 . . ?
H19G C19D H19H 107.8 . . ?
C19D C20D C21D 111.7(10) . . ?
C19D C20D H20G 109.3 . . ?
C21D C20D H20G 109.3 . . ?
C19D C20D H20H 109.3 . . ?
C21D C20D H20H 109.3 . . ?
H20G C20D H20H 107.9 . . ?
C22D C21D C25D 111.7(10) . . ?
C22D C21D C20D 113.8(10) . . ?
C25D C21D C20D 109.3(9) . . ?
C22D C21D H21D 107.2 . . ?
C25D C21D H21D 107.2 . . ?
C20D C21D H21D 107.2 . . ?
C21D C22D C23D 110.8(11) . . ?
C21D C22D C24D 113.2(11) . . ?
C23D C22D C24D 109.3(12) . . ?
C21D C22D H22D 107.8 . . ?
C23D C22D H22D 107.8 . . ?
C24D C22D H22D 107.8 . . ?
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 . . ?
C26D C25D C21D 113.3(11) . . ?
C26D C25D H25G 108.9 . . ?
C21D C25D H25G 108.9 . . ?
C26D C25D H25H 108.9 . . ?
C21D C25D H25H 108.9 . . ?
H25G C25D H25H 107.7 . . ?
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 . . ?
C1W O1W H1W 109.5 . . ?
O2W C1W O1W 122.0(10) . . ?
O2W C1W C2W 124.0(12) . . ?
O1W C1W C2W 114.0(11) . . ?
C1W C2W C3W 113.5(10) . . ?
C1W C2W H2WA 108.9 . . ?
C3W C2W H2WA 108.9 . . ?
C1W C2W H2WB 108.9 . . ?
C3W C2W H2WB 108.9 . . ?
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 . . ?
H3OA O3W H3OB 108(3) . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.065

