# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
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data_017_EFB740a
_database_code_depnum_ccdc_archive 'CCDC 2049752'
loop_
_audit_author_name
_audit_author_address
'E. Carolina Sanudo'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_017_EFB740a         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.877 Why?
RESPONSE: Report Response: dataset was collected at ALBA-CELLS Beamline XALOC using PHI scans. Crystals diffracted poorly. Reorientation and collection of several datasets on the  same crystal was not possible due to crystal damage. Thus low data completeness was obtained.
;
# Added during the CSD deposition process: Friday 11 December 2020 02:40 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C126 H108 O24'
_chemical_formula_sum            'C126 H108 O24'
_chemical_formula_weight         2006.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0018 '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 0.0122 0.0066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   15.460
_cell_length_b                   17.120
_cell_length_c                   20.310
_cell_angle_alpha                76.74
_cell_angle_beta                 69.11
_cell_angle_gamma                72.20
_cell_volume                     4737.8
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31325
_cell_measurement_theta_min      2.1180
_cell_measurement_theta_max      29.1410

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_oxdiff_exptl_absorpt_empirical_full_max 1.765
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.729310
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_measurement_device_type  'MD2M (Arinax)'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            339568
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.111
_diffrn_reflns_theta_max         30.425
_diffrn_reflns_theta_full        25.949
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measured_fraction_theta_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.877
_reflns_number_total             22883
_reflns_number_gt                21428
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'XDS (Kabsch, 1993)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_solution    shelxt
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1368P)²+3.6075P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0136(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         22883
_refine_ls_number_parameters     1533
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.2197
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


_vrf_PLAT029_ALERT_3_A           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .0.877
Report Response: dataset was collected at ALBA-CELLS Beamline XALOC using PHI scans. Crystals diffracted poorly. Reorientation and collection of several datasets on the
 same crystal was not possible due to crystal damage. Thus low data completeness was obtained.
;


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
C1A C 0.74205(13) 0.53872(12) 0.40612(10) 0.0283(4) Uani 1 1 d . . . . .
O1A O 0.81883(11) 0.66585(10) 0.46592(9) 0.0390(3) Uani 1 1 d . . . . .
O2A O 0.88580(13) 0.64804(10) 0.35010(9) 0.0412(4) Uani 1 1 d . . . . .
C2A C 0.66948(13) 0.61383(12) 0.38909(10) 0.0276(3) Uani 1 1 d . . . . .
O3A O 0.9280(3) 0.4187(3) 0.3706(3) 0.0515(10) Uani 0.5 1 d . . P A 1
O1' O 0.9194(3) 0.4014(2) 0.4112(3) 0.0429(8) Uani 0.5 1 d . . P A 2
C3A C 0.61003(13) 0.66656(11) 0.43820(10) 0.0269(3) Uani 1 1 d . . . . .
O4A O 0.98491(12) 0.48873(13) 0.42336(11) 0.0501(4) Uani 1 1 d . . . . .
C4A C 0.60781(13) 0.64760(11) 0.51319(10) 0.0270(3) Uani 1 1 d . . . . .
O5A O 0.67085(14) 0.55165(14) 0.16651(10) 0.0568(5) Uani 1 1 d . . . . .
C5A C 0.66676(13) 0.57501(11) 0.53628(10) 0.0266(3) Uani 1 1 d . . . . .
O6A O 0.57054(11) 0.67771(11) 0.17960(9) 0.0420(4) Uani 1 1 d . . . . .
C6A C 0.74075(13) 0.51884(11) 0.48688(10) 0.0269(3) Uani 1 1 d . . . . .
O7A O 0.35677(13) 0.55440(13) 0.25299(9) 0.0471(4) Uani 1 1 d . . . . .
C7A C 0.73158(12) 0.43385(11) 0.52237(10) 0.0269(3) Uani 1 1 d . . . . .
O8A O 0.46529(15) 0.58105(17) 0.14774(9) 0.0631(6) Uani 1 1 d . . . . .
C8A C 0.73231(12) 0.37378(12) 0.48597(10) 0.0280(3) Uani 1 1 d . . . . .
O9A O 0.6553(6) 0.2066(5) 0.3478(4) 0.0385(11) Uani 0.5 1 d . U P B 1
O2' O 0.6296(8) 0.1952(6) 0.3623(5) 0.094(3) Uani 0.5 1 d . U P B 2
C9A C 0.73320(13) 0.39297(12) 0.41155(10) 0.0287(4) Uani 1 1 d . . . . .
O10A O 0.71259(13) 0.09015(10) 0.41358(9) 0.0440(4) Uani 1 1 d . . . . .
C10A C 0.73322(13) 0.47205(13) 0.37525(10) 0.0286(4) Uani 1 1 d . . . . .
O11A O 0.72271(15) 0.12886(11) 0.55486(12) 0.0530(5) Uani 1 1 d . . . . .
C11A C 0.67343(13) 0.50813(13) 0.33115(10) 0.0288(4) Uani 1 1 d . . . . .
O12A O 0.58377(12) 0.10127(10) 0.56756(9) 0.0411(4) Uani 1 1 d . . . . .
C12A C 0.63385(13) 0.59609(12) 0.33948(10) 0.0282(4) Uani 1 1 d . . . . .
C13A C 0.54124(13) 0.63592(12) 0.33805(10) 0.0275(4) Uani 1 1 d . . . . .
C14A C 0.48083(13) 0.69054(11) 0.38819(10) 0.0283(4) Uani 1 1 d . . . . .
C15A C 0.51468(13) 0.70811(11) 0.43685(11) 0.0281(4) Uani 1 1 d . . . . .
C16A C 0.45348(14) 0.72502(11) 0.50965(11) 0.0289(4) Uani 1 1 d . . . . .
C17A C 0.51289(14) 0.67723(11) 0.55674(10) 0.0281(4) Uani 1 1 d . . . . .
C18A C 0.47643(14) 0.62999(12) 0.62084(10) 0.0284(3) Uani 1 1 d . . . . .
C19A C 0.53607(14) 0.55580(12) 0.64556(10) 0.0280(4) Uani 1 1 d . . . . .
C20A C 0.62895(13) 0.52732(11) 0.60229(10) 0.0269(3) Uani 1 1 d . . . . .
C21A C 0.66941(13) 0.43954(11) 0.59354(10) 0.0268(3) Uani 1 1 d . . . . .
C22A C 0.61504(13) 0.38215(11) 0.62811(10) 0.0278(4) Uani 1 1 d . . . . .
C23A C 0.61679(13) 0.32073(11) 0.59042(10) 0.0276(4) Uani 1 1 d . . . . .
C24A C 0.67666(13) 0.31462(11) 0.52130(11) 0.0279(4) Uani 1 1 d . . . . .
C25A C 0.65151(13) 0.28739(12) 0.46746(11) 0.0291(4) Uani 1 1 d . . . . .
C26A C 0.67915(13) 0.34536(12) 0.40118(10) 0.0289(3) Uani 1 1 d . . . . .
C27A C 0.62057(14) 0.38121(12) 0.35828(10) 0.0293(4) Uani 1 1 d . . . . .
C28A C 0.62032(14) 0.46227(13) 0.32111(10) 0.0292(4) Uani 1 1 d . . . . .
C29A C 0.52576(14) 0.50106(12) 0.30950(10) 0.0290(4) Uani 1 1 d . . . . .
C30A C 0.48146(14) 0.59565(12) 0.31993(10) 0.0282(4) Uani 1 1 d . . . . .
C31A C 0.63368(15) 0.20298(12) 0.47434(12) 0.0326(4) Uani 1 1 d . . . . .
C32A C 0.50933(15) 0.56701(14) 0.24821(10) 0.0331(4) Uani 1 1 d . . . . .
C33A C 0.82657(13) 0.54018(12) 0.42684(11) 0.0304(4) Uani 1 1 d . . . . .
C34A C 0.91640(14) 0.47145(14) 0.41038(14) 0.0391(5) Uani 1 1 d . . . . .
C35A C 0.84248(14) 0.62555(13) 0.41859(11) 0.0320(4) Uani 1 1 d . . . . .
C36A C 0.59507(17) 0.59524(16) 0.19258(11) 0.0392(5) Uani 1 1 d . . . . .
C37A C 0.43345(17) 0.56621(15) 0.21842(11) 0.0375(5) Uani 1 1 d . . . . .
C38A C 0.65318(16) 0.14039(12) 0.53700(13) 0.0360(4) Uani 1 1 d . . . . .
C39A C 0.66313(16) 0.16622(13) 0.40635(12) 0.0355(4) Uani 1 1 d . . . . .
C40A C 0.9067(2) 0.72985(15) 0.32977(14) 0.0481(6) Uani 1 1 d . . . . .
H40A H 0.8738 0.7617 0.3693 0.058 Uiso 1 1 calc R U . . .
H40B H 0.8838 0.7594 0.2900 0.058 Uiso 1 1 calc R U . . .
C41A C 1.0128(2) 0.72090(17) 0.30922(14) 0.0494(6) Uani 1 1 d . . . . .
H41A H 1.0257 0.7749 0.2893 0.059 Uiso 1 1 calc R U . . .
H41B H 1.0450 0.6853 0.2722 0.059 Uiso 1 1 calc R U . . .
C42A C 1.0554(2) 0.68534(17) 0.37029(15) 0.0520(6) Uani 1 1 d . . . . .
H42A H 1.0412 0.6320 0.3910 0.062 Uiso 1 1 calc R U . . .
H42B H 1.1243 0.6762 0.3512 0.062 Uiso 1 1 calc R U . . .
C43A C 1.0190(3) 0.7398(2) 0.42838(15) 0.0581(8) Uani 1 1 d . . . . .
H43A H 1.0318 0.7931 0.4083 0.087 Uiso 1 1 calc R U . . .
H43B H 1.0507 0.7147 0.4638 0.087 Uiso 1 1 calc R U . . .
H43C H 0.9514 0.7462 0.4499 0.087 Uiso 1 1 calc R U . . .
C44A C 1.0794(6) 0.4176(4) 0.4097(4) 0.0444(15) Uani 0.6 1 d . U P C 1
H44A H 1.0911 0.3899 0.4542 0.053 Uiso 0.6 1 calc R U P C 1
H44B H 1.0759 0.3771 0.3849 0.053 Uiso 0.6 1 calc R U P C 1
C45A C 1.1541(3) 0.4594(3) 0.3660(3) 0.0567(12) Uani 0.6 1 d . U P C 1
H45A H 1.2153 0.4207 0.3645 0.068 Uiso 0.6 1 calc R U P C 1
H45B H 1.1489 0.5047 0.3896 0.068 Uiso 0.6 1 calc R U P C 1
C46A C 1.1548(12) 0.4954(11) 0.2871(8) 0.140(6) Uani 0.6 1 d . U P C 1
H46A H 1.2047 0.5248 0.2635 0.168 Uiso 0.6 1 calc R U P C 1
H46B H 1.0939 0.5333 0.2862 0.168 Uiso 0.6 1 calc R U P C 1
C47A C 1.1742(9) 0.4180(7) 0.2491(5) 0.123(4) Uani 0.6 1 d . U P C 1
H47A H 1.1855 0.4351 0.1989 0.184 Uiso 0.6 1 calc R U P C 1
H47B H 1.1196 0.3948 0.2682 0.184 Uiso 0.6 1 calc R U P C 1
H47C H 1.2291 0.3771 0.2571 0.184 Uiso 0.6 1 calc R U P C 1
C9' C 1.0702(8) 0.4386(6) 0.4235(4) 0.040(2) Uani 0.4 1 d D U P C 2
H9'1 H 1.0602 0.3911 0.4593 0.048 Uiso 0.4 1 calc R U P C 2
H9'2 H 1.1041 0.4678 0.4376 0.048 Uiso 0.4 1 calc R U P C 2
C11' C 1.1571(6) 0.4797(4) 0.2936(3) 0.0480(19) Uani 0.4 1 d D U P C 2
H11A H 1.1908 0.5100 0.3067 0.058 Uiso 0.4 1 calc R U P C 2
H11B H 1.0983 0.5174 0.2876 0.058 Uiso 0.4 1 calc R U P C 2
C10' C 1.1342(6) 0.4072(4) 0.3524(3) 0.072(2) Uani 0.4 1 d D U P C 2
H10A H 1.1022 0.3763 0.3382 0.087 Uiso 0.4 1 calc R U P C 2
H10B H 1.1933 0.3701 0.3583 0.087 Uiso 0.4 1 calc R U P C 2
C12' C 1.2196(6) 0.4446(6) 0.2234(4) 0.065(2) Uani 0.4 1 d D U P C 2
H12A H 1.1830 0.4206 0.2077 0.097 Uiso 0.4 1 calc R U P C 2
H12B H 1.2743 0.4030 0.2310 0.097 Uiso 0.4 1 calc R U P C 2
H12C H 1.2403 0.4885 0.1878 0.097 Uiso 0.4 1 calc R U P C 2
C48A C 0.64380(19) 0.7194(2) 0.13266(15) 0.0541(7) Uani 1 1 d . . . . .
H48A H 0.6634 0.7062 0.0847 0.065 Uiso 1 1 calc R U . . .
H48B H 0.6993 0.7024 0.1492 0.065 Uiso 1 1 calc R U . . .
C49A C 0.5990(2) 0.8119(2) 0.1344(2) 0.0682(10) Uani 1 1 d . . . . .
H49A H 0.6468 0.8418 0.1050 0.082 Uiso 1 1 calc R U . . .
H49B H 0.5477 0.8280 0.1134 0.082 Uiso 1 1 calc R U . . .
C50A C 0.5593(2) 0.83869(19) 0.2083(2) 0.0629(8) Uani 1 1 d . . . . .
H50A H 0.5300 0.8977 0.2038 0.075 Uiso 1 1 calc R U . . .
H50B H 0.5094 0.8107 0.2370 0.075 Uiso 1 1 calc R U . . .
C51A C 0.6317(2) 0.8215(2) 0.2474(2) 0.0628(8) Uani 1 1 d . . . . .
H51A H 0.6589 0.7629 0.2546 0.094 Uiso 1 1 calc R U . . .
H51B H 0.6008 0.8415 0.2926 0.094 Uiso 1 1 calc R U . . .
H51C H 0.6815 0.8490 0.2198 0.094 Uiso 1 1 calc R U . . .
C52A C 0.3963(8) 0.5907(6) 0.1068(5) 0.093(3) Uani 0.6 1 d D U P D 1
H52A H 0.3335 0.5894 0.1402 0.112 Uiso 0.6 1 calc R U P D 1
H52B H 0.4175 0.5446 0.0800 0.112 Uiso 0.6 1 calc R U P D 1
C53A C 0.3894(4) 0.6724(5) 0.0555(3) 0.101(2) Uani 0.6 1 d D U P D 1
H53A H 0.3517 0.6727 0.0262 0.122 Uiso 0.6 1 calc R U P D 1
H53B H 0.3567 0.7183 0.0829 0.122 Uiso 0.6 1 calc R U P D 1
C54A C 0.4879(6) 0.6847(6) 0.0073(4) 0.111(3) Uani 0.6 1 d D U P D 1
H54A H 0.5213 0.6951 0.0354 0.134 Uiso 0.6 1 calc R U P D 1
H54B H 0.4798 0.7324 -0.0285 0.134 Uiso 0.6 1 calc R U P D 1
C55A C 0.5475(7) 0.6074(8) -0.0295(7) 0.168(5) Uani 0.6 1 d D U P D 1
H55A H 0.5738 0.5655 0.0034 0.253 Uiso 0.6 1 calc R U P D 1
H55B H 0.5984 0.6218 -0.0700 0.253 Uiso 0.6 1 calc R U P D 1
H55C H 0.5074 0.5869 -0.0447 0.253 Uiso 0.6 1 calc R U P D 1
C5' C 0.4055(8) 0.5818(6) 0.1100(3) 0.047(2) Uani 0.4 1 d D U P D 2
H5'A H 0.3523 0.6303 0.1165 0.057 Uiso 0.4 1 calc R U P D 2
H5'B H 0.3804 0.5329 0.1266 0.057 Uiso 0.4 1 calc R U P D 2
C6' C 0.4654(4) 0.5831(3) 0.0308(2) 0.0427(13) Uani 0.4 1 d D U P D 2
H6'A H 0.5131 0.5309 0.0243 0.051 Uiso 0.4 1 calc R U P D 2
H6'B H 0.4241 0.5884 0.0028 0.051 Uiso 0.4 1 calc R U P D 2
C7' C 0.5153(4) 0.6544(3) 0.0039(4) 0.0506(19) Uani 0.4 1 d D U P D 2
H7'A H 0.5596 0.6477 -0.0435 0.061 Uiso 0.4 1 calc R U P D 2
H7'B H 0.5519 0.6521 0.0347 0.061 Uiso 0.4 1 calc R U P D 2
C8' C 0.4438(6) 0.7396(3) 0.0017(4) 0.061(2) Uani 0.4 1 d D U P D 2
H8'A H 0.4781 0.7822 -0.0178 0.091 Uiso 0.4 1 calc R U P D 2
H8'B H 0.4029 0.7483 0.0491 0.091 Uiso 0.4 1 calc R U P D 2
H8'C H 0.4060 0.7415 -0.0275 0.091 Uiso 0.4 1 calc R U P D 2
C56A C 0.5952(2) 0.03798(16) 0.62773(16) 0.0515(6) Uani 1 1 d . . . . .
H56A H 0.5329 0.0342 0.6608 0.062 Uiso 1 1 calc R U . . .
H56B H 0.6297 0.0532 0.6524 0.062 Uiso 1 1 calc R U . . .
C57A C 0.6488(2) -0.04427(18) 0.6026(2) 0.0690(9) Uani 1 1 d D . . . .
H57A H 0.6087 -0.0626 0.5849 0.083 Uiso 1 1 calc R U . E 1
H57B H 0.7050 -0.0368 0.5630 0.083 Uiso 1 1 calc R U . E 1
C58A C 0.6794(3) -0.1103(3) 0.6564(2) 0.0519(11) Uani 0.6 1 d . . P F 1
H58A H 0.6251 -0.1113 0.6992 0.062 Uiso 0.6 1 calc R U P F 1
H58B H 0.7278 -0.0963 0.6682 0.062 Uiso 0.6 1 calc R U P F 1
C59A C 0.7188(5) -0.1963(3) 0.6349(4) 0.0726(17) Uani 0.6 1 d . U P F 1
H59A H 0.6778 -0.2066 0.6135 0.109 Uiso 0.6 1 calc R U P F 1
H59B H 0.7220 -0.2364 0.6762 0.109 Uiso 0.6 1 calc R U P F 1
H59C H 0.7817 -0.2005 0.6013 0.109 Uiso 0.6 1 calc R U P F 1
C18' C 0.673(2) -0.1944(6) 0.5933(18) 0.221(12) Uani 0.4 1 d D U P F 2
H18A H 0.7380 -0.1923 0.5811 0.332 Uiso 0.4 1 calc R U P F 2
H18B H 0.6678 -0.2273 0.5629 0.332 Uiso 0.4 1 calc R U P F 2
H18C H 0.6514 -0.2187 0.6419 0.332 Uiso 0.4 1 calc R U P F 2
C17' C 0.6099(14) -0.1059(9) 0.5834(14) 0.181(9) Uani 0.4 1 d D U P F 2
H17A H 0.6096 -0.0908 0.5344 0.217 Uiso 0.4 1 calc R U P F 2
H17B H 0.5447 -0.1038 0.6137 0.217 Uiso 0.4 1 calc R U P F 2
C60A C 0.7489(2) 0.04572(17) 0.35113(14) 0.0529(6) Uani 1 1 d . . . . .
H60A H 0.8135 0.0502 0.3241 0.063 Uiso 1 1 calc R U . . .
H60B H 0.7089 0.0694 0.3205 0.063 Uiso 1 1 calc R U . . .
C61A C 0.7477(2) -0.04329(17) 0.37757(16) 0.0538(6) Uani 1 1 d . . . . .
H61A H 0.7825 -0.0646 0.4119 0.065 Uiso 1 1 calc R U . . .
H61B H 0.7797 -0.0753 0.3381 0.065 Uiso 1 1 calc R U . . .
C62A C 0.6465(3) -0.0538(2) 0.4120(2) 0.0701(10) Uani 1 1 d . . . . .
H62A H 0.6122 -0.0342 0.3773 0.084 Uiso 1 1 calc R U . . .
H62B H 0.6138 -0.0205 0.4506 0.084 Uiso 1 1 calc R U . . .
C63A C 0.6458(3) -0.1445(2) 0.4409(3) 0.0939(16) Uani 1 1 d . . . . .
H63A H 0.6752 -0.1770 0.4024 0.141 Uiso 1 1 calc R U . . .
H63B H 0.5811 -0.1489 0.4638 0.141 Uiso 1 1 calc R U . . .
H63C H 0.6807 -0.1643 0.4747 0.141 Uiso 1 1 calc R U . . .
O1B O 1.13865(11) 0.29427(10) 0.83642(10) 0.0410(4) Uani 1 1 d . . . . .
C1B C 0.73689(12) 0.09205(11) 1.06012(9) 0.0240(3) Uani 1 1 d . . . . .
O2B O 1.02664(12) 0.41228(9) 0.83355(9) 0.0419(4) Uani 1 1 d . . . . .
C2B C 0.74390(12) -0.00219(11) 1.09381(9) 0.0238(3) Uani 1 1 d . . . . .
O3B O 0.82230(15) 0.36664(12) 0.88124(14) 0.0595(6) Uani 1 1 d . . . . .
C3B C 0.78425(11) -0.06291(11) 1.04212(9) 0.0236(3) Uani 1 1 d . . . . .
O4B O 0.86430(11) 0.39704(9) 0.96578(9) 0.0375(3) Uani 1 1 d . . . . .
C4B C 0.80742(12) -0.03924(11) 0.96879(9) 0.0236(3) Uani 1 1 d . . . . .
O5B O 0.93539(14) -0.19028(11) 0.80485(9) 0.0447(4) Uani 1 1 d . . . . .
C5B C 0.80072(12) 0.04807(11) 0.93817(9) 0.0234(3) Uani 1 1 d . . . . .
O6B O 1.04092(13) -0.15222(10) 0.70125(8) 0.0388(3) Uani 1 1 d . . . . .
C6B C 0.77159(12) 0.10925(11) 0.98127(9) 0.0242(3) Uani 1 1 d . . . . .
O7B O 1.00904(11) 0.05528(10) 0.68842(8) 0.0351(3) Uani 1 1 d . . . . .
C7B C 0.82177(12) 0.17298(10) 0.96168(10) 0.0241(3) Uani 1 1 d . . . . .
O8B O 0.87935(11) 0.00720(9) 0.71039(8) 0.0339(3) Uani 1 1 d . . . . .
C8B C 0.89473(12) 0.17701(10) 0.89750(9) 0.0243(3) Uani 1 1 d . . . . .
O9B O 0.60104(11) 0.04676(12) 1.23562(9) 0.0443(4) Uani 1 1 d . . . . .
C9B C 0.92380(12) 0.11412(10) 0.85350(9) 0.0237(3) Uani 1 1 d . . . . .
O10B O 0.56923(11) 0.17279(11) 1.17199(9) 0.0400(3) Uani 1 1 d . . . . .
C10B C 0.87564(12) 0.05138(11) 0.87216(9) 0.0235(3) Uani 1 1 d . . . . .
O11B O 0.59756(11) 0.04443(13) 1.01407(9) 0.0466(4) Uani 1 1 d . . . . .
C11B C 0.92433(12) -0.03450(11) 0.85563(9) 0.0234(3) Uani 1 1 d . . . . .
O12B O 0.49306(10) 0.05988(11) 1.12303(8) 0.0382(3) Uani 1 1 d . . . . .
C12B C 0.88632(12) -0.08870(10) 0.92160(9) 0.0232(3) Uani 1 1 d . . . . .
C13B C 0.94450(12) -0.15795(10) 0.94900(9) 0.0235(3) Uani 1 1 d . . . . .
C14B C 0.92172(12) -0.18274(10) 1.02403(9) 0.0237(3) Uani 1 1 d . . . . .
C15B C 0.84515(12) -0.13416(10) 1.06944(9) 0.0237(3) Uani 1 1 d . . . . .
C16B C 0.85336(12) -0.11652(11) 1.13415(9) 0.0240(3) Uani 1 1 d . . . . .
C17B C 0.79831(12) -0.03500(11) 1.14575(9) 0.0235(3) Uani 1 1 d . . . . .
C18B C 0.83165(12) 0.01556(11) 1.17057(9) 0.0234(3) Uani 1 1 d . . . . .
C19B C 0.82446(12) 0.10304(11) 1.14030(9) 0.0232(3) Uani 1 1 d . . . . .
C20B C 0.78456(12) 0.13751(10) 1.08539(9) 0.0236(3) Uani 1 1 d . . . . .
C21B C 0.82955(12) 0.19059(10) 1.02657(9) 0.0237(3) Uani 1 1 d . . . . .
C22B C 0.91025(12) 0.21151(10) 1.02579(9) 0.0237(3) Uani 1 1 d . . . . .
C23B C 0.95101(12) 0.17572(10) 1.08224(9) 0.0232(3) Uani 1 1 d . . . . .
C24B C 0.90703(12) 0.12465(10) 1.14012(9) 0.0227(3) Uani 1 1 d . . . . .
C25B C 0.96189(12) 0.05354(11) 1.17834(9) 0.0233(3) Uani 1 1 d . . . . .
C26B C 0.91818(12) -0.01642(11) 1.18862(9) 0.0231(3) Uani 1 1 d . . . . .
C27B C 0.97144(12) -0.09585(11) 1.17731(9) 0.0235(3) Uani 1 1 d . . . . .
C28B C 0.93762(12) -0.14847(10) 1.15193(9) 0.0242(3) Uani 1 1 d . . . . .
C29B C 0.98782(12) 0.22613(10) 0.95903(10) 0.0240(3) Uani 1 1 d . . . . .
C30B C 0.97857(12) 0.20805(10) 0.88895(9) 0.0243(3) Uani 1 1 d . . . . .
C31B C 0.97461(13) -0.05835(11) 0.78170(9) 0.0252(3) Uani 1 1 d . . . . .
C32B C 0.97988(13) -0.14223(12) 0.76617(10) 0.0278(3) Uani 1 1 d . . . . .
C33B C 0.95906(13) 0.00895(12) 0.72090(10) 0.0275(3) Uani 1 1 d . . . . .
C34B C 0.97383(13) 0.29507(11) 0.89844(10) 0.0274(3) Uani 1 1 d . . . . .
C35B C 1.05707(15) 0.33214(11) 0.85288(10) 0.0296(4) Uani 1 1 d . . . . .
C36B C 0.87696(15) 0.35690(11) 0.91308(12) 0.0332(4) Uani 1 1 d . . . . .
C37B C 0.64900(12) 0.06193(12) 1.10716(10) 0.0271(3) Uani 1 1 d . . . . .
C38B C 0.57827(13) 0.05492(13) 1.07456(11) 0.0309(4) Uani 1 1 d . . . . .
C39B C 0.60352(13) 0.09070(14) 1.18027(11) 0.0328(4) Uani 1 1 d . . . . .
C40B C 0.84772(17) 0.07215(14) 0.65718(12) 0.0380(5) Uani 1 1 d . . . . .
H40C H 0.8046 0.0556 0.6413 0.046 Uiso 1 1 calc R U . . .
H40D H 0.9024 0.0802 0.6163 0.046 Uiso 1 1 calc R U . . .
C41B C 0.79809(17) 0.15126(14) 0.68811(13) 0.0414(5) Uani 1 1 d . . . . .
H41C H 0.7771 0.1933 0.6522 0.050 Uiso 1 1 calc R U . . .
H41D H 0.8434 0.1693 0.7005 0.050 Uiso 1 1 calc R U . . .
C42B C 0.71239(18) 0.14462(19) 0.75378(17) 0.0526(6) Uani 1 1 d . . . . .
H42C H 0.6633 0.1335 0.7406 0.063 Uiso 1 1 calc R U . . .
H42D H 0.7314 0.0985 0.7879 0.063 Uiso 1 1 calc R U . . .
C43B C 0.6722(2) 0.2226(2) 0.7878(2) 0.0685(9) Uani 1 1 d . . . . .
H43D H 0.7227 0.2380 0.7948 0.103 Uiso 1 1 calc R U . . .
H43E H 0.6252 0.2134 0.8329 0.103 Uiso 1 1 calc R U . . .
H43F H 0.6431 0.2663 0.7575 0.103 Uiso 1 1 calc R U . . .
C44B C 1.0420(7) -0.2209(5) 0.6698(3) 0.0351(17) Uani 0.6 1 d . U P G 1
H44C H 0.9777 -0.2270 0.6816 0.042 Uiso 0.6 1 calc R U P G 1
H44D H 1.0805 -0.2720 0.6876 0.042 Uiso 0.6 1 calc R U P G 1
C45B C 1.0834(3) -0.2016(3) 0.5919(2) 0.0432(8) Uani 0.6 1 d . U P G 1
H45C H 1.0809 -0.2451 0.5698 0.052 Uiso 0.6 1 calc R U P G 1
H45D H 1.1503 -0.2034 0.5815 0.052 Uiso 0.6 1 calc R U P G 1
C46B C 1.0373(8) -0.1202(8) 0.5575(5) 0.075(3) Uani 0.6 1 d . U P G 1
H46C H 1.0731 -0.1129 0.5073 0.090 Uiso 0.6 1 calc R U P G 1
H46D H 1.0397 -0.0760 0.5788 0.090 Uiso 0.6 1 calc R U P G 1
C47B C 0.9343(6) -0.1140(7) 0.5654(5) 0.111(3) Uani 0.6 1 d . U P G 1
H47D H 0.9044 -0.0581 0.5499 0.167 Uiso 0.6 1 calc R U P G 1
H47E H 0.9009 -0.1293 0.6143 0.167 Uiso 0.6 1 calc R U P G 1
H47F H 0.9322 -0.1506 0.5368 0.167 Uiso 0.6 1 calc R U P G 1
C1' C 1.0523(15) -0.2250(11) 0.6692(11) 0.073(6) Uani 0.4 1 d . U P G 2
H1'A H 1.0351 -0.2703 0.7055 0.087 Uiso 0.4 1 calc R U P G 2
H1'B H 1.1175 -0.2434 0.6394 0.087 Uiso 0.4 1 calc R U P G 2
C3' C 1.0051(10) -0.1267(12) 0.5637(9) 0.056(3) Uani 0.4 1 d . U P G 2
H3'A H 1.0647 -0.1492 0.5289 0.068 Uiso 0.4 1 calc R U P G 2
H3'B H 1.0144 -0.0828 0.5813 0.068 Uiso 0.4 1 calc R U P G 2
C4' C 0.9271(7) -0.0896(7) 0.5268(5) 0.069(2) Uani 0.4 1 d . U P G 2
H4'A H 0.9473 -0.1113 0.4827 0.104 Uiso 0.4 1 calc R U P G 2
H4'B H 0.9167 -0.0305 0.5177 0.104 Uiso 0.4 1 calc R U P G 2
H4'C H 0.8688 -0.1040 0.5571 0.104 Uiso 0.4 1 calc R U P G 2
C2' C 0.9818(6) -0.1929(4) 0.6237(4) 0.0506(14) Uani 0.4 1 d . U P G 2
H2'A H 0.9803 -0.2394 0.6048 0.061 Uiso 0.4 1 calc R U P G 2
H2'B H 0.9181 -0.1723 0.6549 0.061 Uiso 0.4 1 calc R U P G 2
C48B C 1.1033(4) 0.4520(2) 0.7887(4) 0.049(2) Uani 0.6 1 d D U P H 1
H48C H 1.1415 0.4235 0.7476 0.059 Uiso 0.6 1 calc R U P H 1
H48D H 1.1445 0.4519 0.8152 0.059 Uiso 0.6 1 calc R U P H 1
C49B C 1.0525(3) 0.5413(2) 0.7654(2) 0.0514(10) Uani 0.6 1 d D U P H 1
H49C H 1.0952 0.5652 0.7232 0.062 Uiso 0.6 1 calc R U P H 1
H49D H 0.9966 0.5411 0.7542 0.062 Uiso 0.6 1 calc R U P H 1
C50B C 1.0224(3) 0.5934(3) 0.8261(3) 0.0651(14) Uani 0.6 1 d D U P H 1
H50C H 0.9949 0.5620 0.8711 0.078 Uiso 0.6 1 calc R U P H 1
H50Y H 0.9742 0.6433 0.8185 0.078 Uiso 0.6 1 calc R U P H 1
C51B C 1.1097(5) 0.6166(4) 0.8288(4) 0.081(2) Uani 0.6 1 d D U P H 1
H51E H 1.1617 0.5681 0.8271 0.121 Uiso 0.6 1 calc R U P H 1
H51F H 1.0935 0.6390 0.8721 0.121 Uiso 0.6 1 calc R U P H 1
H51G H 1.1284 0.6572 0.7888 0.121 Uiso 0.6 1 calc R U P H 1
C13' C 1.0916(9) 0.4645(6) 0.7876(7) 0.074(5) Uani 0.4 1 d D U P H 2
H13A H 1.0826 0.4810 0.7410 0.089 Uiso 0.4 1 calc R U P H 2
H13B H 1.1576 0.4344 0.7818 0.089 Uiso 0.4 1 calc R U P H 2
C15' C 1.1483(5) 0.5853(5) 0.7944(4) 0.088(4) Uani 0.4 1 d D U P H 2
H15A H 1.1577 0.6042 0.7441 0.105 Uiso 0.4 1 calc R U P H 2
H15B H 1.2071 0.5470 0.7997 0.105 Uiso 0.4 1 calc R U P H 2
C14' C 1.0667(4) 0.5409(4) 0.8247(4) 0.0492(14) Uani 0.4 1 d D U P H 2
H14A H 1.0085 0.5787 0.8178 0.059 Uiso 0.4 1 calc R U P H 2
H14B H 1.0557 0.5240 0.8754 0.059 Uiso 0.4 1 calc R U P H 2
C16' C 1.1249(7) 0.6600(5) 0.8336(4) 0.077(3) Uani 0.4 1 d D U P H 2
H16A H 1.1680 0.6946 0.8072 0.115 Uiso 0.4 1 calc R U P H 2
H16B H 1.1317 0.6406 0.8802 0.115 Uiso 0.4 1 calc R U P H 2
H16C H 1.0604 0.6913 0.8377 0.115 Uiso 0.4 1 calc R U P H 2
C52B C 0.77599(17) 0.46093(16) 0.98718(18) 0.0511(6) Uani 1 1 d . . . . .
H52C H 0.7429 0.4483 1.0373 0.061 Uiso 1 1 calc R U . . .
H52D H 0.7343 0.4629 0.9604 0.061 Uiso 1 1 calc R U . . .
C53B C 0.8000(2) 0.54375(19) 0.9733(2) 0.0602(7) Uani 1 1 d . . . . .
H53D H 0.8285 0.5571 0.9224 0.072 Uiso 1 1 calc R U . . .
H53C H 0.7410 0.5858 0.9878 0.072 Uiso 1 1 calc R U . . .
C54B C 0.8664(2) 0.5483(2) 1.0102(2) 0.0632(8) Uani 1 1 d . . . . .
H54C H 0.9262 0.5075 0.9945 0.076 Uiso 1 1 calc R U . . .
H54D H 0.8389 0.5333 1.0609 0.076 Uiso 1 1 calc R U . . .
C55B C 0.8879(3) 0.6316(2) 0.9982(2) 0.0730(10) Uani 1 1 d . . . . .
H55E H 0.9018 0.6529 0.9485 0.109 Uiso 1 1 calc R U . . .
H55F H 0.9420 0.6257 1.0132 0.109 Uiso 1 1 calc R U . . .
H55G H 0.8335 0.6691 1.0251 0.109 Uiso 1 1 calc R U . . .
C56B C 0.5318(2) 0.2149(2) 1.23491(15) 0.0595(7) Uani 1 1 d D U . . .
H56C H 0.5791 0.2011 1.2595 0.071 Uiso 1 1 calc R U . . .
H56D H 0.4750 0.1983 1.2673 0.071 Uiso 1 1 calc R U . . .
C57B C 0.5077(3) 0.3085(2) 1.2093(2) 0.115(2) Uani 1 1 d D U . . .
H57C H 0.4568 0.3213 1.1882 0.137 Uiso 1 1 calc R U . . .
H57D H 0.4836 0.3379 1.2503 0.137 Uiso 1 1 calc R U . . .
C58B C 0.5920(4) 0.3408(3) 1.1549(2) 0.1057(17) Uani 1 1 d D U . . .
H58C H 0.6131 0.3143 1.1126 0.127 Uiso 1 1 calc R U . . .
H58D H 0.5699 0.3998 1.1415 0.127 Uiso 1 1 calc R U . . .
C59B C 0.6774(4) 0.3257(3) 1.1817(2) 0.1063(19) Uani 1 1 d D U . . .
H59D H 0.6602 0.3590 1.2187 0.159 Uiso 1 1 calc R U . . .
H59E H 0.7302 0.3404 1.1432 0.159 Uiso 1 1 calc R U . . .
H59F H 0.6954 0.2683 1.2001 0.159 Uiso 1 1 calc R U . . .
C60B C 0.41739(15) 0.05084(19) 1.10004(14) 0.0473(6) Uani 1 1 d . . . . .
H60C H 0.4274 -0.0064 1.0947 0.057 Uiso 1 1 calc R U . . .
H60D H 0.4171 0.0847 1.0547 0.057 Uiso 1 1 calc R U . . .
C61B C 0.32454(15) 0.07835(17) 1.15621(14) 0.0447(5) Uani 1 1 d . . . . .
H61C H 0.3277 0.0456 1.2015 0.054 Uiso 1 1 calc R U . . .
H61D H 0.2738 0.0674 1.1449 0.054 Uiso 1 1 calc R U . . .
C62B C 0.2993(2) 0.1700(2) 1.1639(2) 0.0674(9) Uani 1 1 d . . . . .
H62C H 0.2439 0.1813 1.2055 0.081 Uiso 1 1 calc R U . . .
H62D H 0.3520 0.1820 1.1717 0.081 Uiso 1 1 calc R U . . .
C63B C 0.2784(3) 0.2262(3) 1.1004(3) 0.111(2) Uani 1 1 d . . . . .
H63D H 0.3281 0.2092 1.0581 0.166 Uiso 1 1 calc R U . . .
H63E H 0.2753 0.2820 1.1040 0.166 Uiso 1 1 calc R U . . .
H63F H 0.2183 0.2235 1.0984 0.166 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
C1A C10A 1.483(3) . ?
C1A C2A 1.491(3) . ?
C1A C33A 1.517(2) . ?
C1A C6A 1.591(3) . ?
O1A C35A 1.197(3) . ?
O2A C35A 1.334(3) . ?
O2A C40A 1.468(3) . ?
C2A C3A 1.381(3) . ?
C2A C12A 1.432(2) . ?
O3A C34A 1.278(5) . ?
O1' C34A 1.183(5) . ?
C3A C15A 1.435(2) . ?
C3A C4A 1.473(2) . ?
O4A C34A 1.306(3) . ?
O4A C9' 1.335(12) . ?
O4A C44A 1.573(8) . ?
C4A C5A 1.393(2) . ?
C4A C17A 1.421(3) . ?
O5A C36A 1.189(3) . ?
C5A C20A 1.427(2) . ?
C5A C6A 1.480(3) . ?
O6A C36A 1.334(3) . ?
O6A C48A 1.453(3) . ?
C6A C7A 1.493(2) . ?
C6A C33A 1.523(3) . ?
O7A C37A 1.195(3) . ?
C7A C8A 1.393(3) . ?
C7A C21A 1.428(3) . ?
O8A C37A 1.331(3) . ?
O8A C5' 1.392(12) . ?
O8A C52A 1.522(11) . ?
C8A C24A 1.428(2) . ?
C8A C9A 1.467(3) . ?
O9A C39A 1.258(8) . ?
O2' C39A 1.134(9) . ?
C9A C10A 1.385(3) . ?
C9A C26A 1.424(2) . ?
O10A C39A 1.298(3) . ?
O10A C60A 1.475(3) . ?
C10A C11A 1.423(2) . ?
O11A C38A 1.201(3) . ?
C11A C28A 1.385(2) . ?
C11A C12A 1.466(3) . ?
O12A C38A 1.326(3) . ?
O12A C56A 1.459(3) . ?
C12A C13A 1.393(2) . ?
C13A C14A 1.417(3) . ?
C13A C30A 1.488(2) . ?
C14A C15A 1.394(2) . ?
C14A C23A 1.475(2) 2_666 ?
C15A C16A 1.482(3) . ?
C16A C17A 1.495(2) . ?
C16A C31A 1.515(3) 2_666 ?
C16A C25A 1.588(3) 2_666 ?
C17A C18A 1.392(3) . ?
C18A C19A 1.427(3) . ?
C18A C27A 1.467(3) 2_666 ?
C19A C20A 1.393(3) . ?
C19A C29A 1.495(3) 2_666 ?
C20A C21A 1.466(3) . ?
C21A C22A 1.390(2) . ?
C22A C23A 1.425(3) . ?
C22A C30A 1.483(3) 2_666 ?
C23A C24A 1.386(3) . ?
C23A C14A 1.475(2) 2_666 ?
C24A C25A 1.487(3) . ?
C25A C26A 1.489(3) . ?
C25A C31A 1.519(3) . ?
C25A C16A 1.588(3) 2_666 ?
C26A C27A 1.390(2) . ?
C27A C28A 1.419(3) . ?
C27A C18A 1.467(3) 2_666 ?
C28A C29A 1.488(3) . ?
C29A C19A 1.495(3) 2_666 ?
C29A C32A 1.515(3) . ?
C29A C30A 1.585(3) . ?
C30A C22A 1.483(3) 2_666 ?
C30A C32A 1.516(3) . ?
C31A C39A 1.512(3) . ?
C31A C16A 1.515(3) 2_666 ?
C31A C38A 1.520(3) . ?
C32A C37A 1.504(2) . ?
C32A C36A 1.530(3) . ?
C33A C34A 1.508(3) . ?
C33A C35A 1.518(3) . ?
C40A C41A 1.508(4) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C41A C42A 1.527(3) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A C43A 1.513(4) . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44A C45A 1.454(9) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A C46A 1.579(16) . ?
C45A H45A 0.9700 . ?
C45A H45B 0.9700 . ?
C46A C47A 1.582(19) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C9' C10' 1.538(3) . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C11' C10' 1.542(3) . ?
C11' C12' 1.543(3) . ?
C11' H11A 0.9700 . ?
C11' H11B 0.9700 . ?
C10' H10A 0.9700 . ?
C10' H10B 0.9700 . ?
C12' H12A 0.9600 . ?
C12' H12B 0.9600 . ?
C12' H12C 0.9600 . ?
C48A C49A 1.526(5) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C49A C50A 1.524(6) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C50A C51A 1.516(5) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
C52A C53A 1.540(3) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C53A C54A 1.536(3) . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
C54A C55A 1.540(3) . ?
C54A H54A 0.9700 . ?
C54A H54B 0.9700 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C5' C6' 1.541(3) . ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
C6' C7' 1.535(3) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C7' C8' 1.540(3) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C56A C57A 1.498(4) . ?
C56A H56A 0.9700 . ?
C56A H56B 0.9700 . ?
C57A C58A 1.473(5) . ?
C57A C17' 1.540(3) . ?
C57A H57A 0.9700 . ?
C57A H57B 0.9700 . ?
C58A C59A 1.513(7) . ?
C58A H58A 0.9700 . ?
C58A H58B 0.9700 . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C18' C17' 1.542(3) . ?
C18' H18A 0.9600 . ?
C18' H18B 0.9600 . ?
C18' H18C 0.9600 . ?
C17' H17A 0.9700 . ?
C17' H17B 0.9700 . ?
C60A C61A 1.499(4) . ?
C60A H60A 0.9700 . ?
C60A H60B 0.9700 . ?
C61A C62A 1.518(5) . ?
C61A H61A 0.9700 . ?
C61A H61B 0.9700 . ?
C62A C63A 1.530(5) . ?
C62A H62A 0.9700 . ?
C62A H62B 0.9700 . ?
C63A H63A 0.9600 . ?
C63A H63B 0.9600 . ?
C63A H63C 0.9600 . ?
O1B C35B 1.192(3) . ?
C1B C6B 1.486(2) . ?
C1B C20B 1.488(2) . ?
C1B C37B 1.517(2) . ?
C1B C2B 1.588(2) . ?
O2B C35B 1.322(2) . ?
O2B C48B 1.461(6) . ?
O2B C13' 1.475(10) . ?
C2B C17B 1.486(2) . ?
C2B C3B 1.486(3) . ?
C2B C37B 1.516(2) . ?
O3B C36B 1.189(3) . ?
C3B C4B 1.393(2) . ?
C3B C15B 1.429(2) . ?
O4B C36B 1.327(3) . ?
O4B C52B 1.460(3) . ?
C4B C12B 1.425(3) . ?
C4B C5B 1.468(2) . ?
O5B C32B 1.196(2) . ?
C5B C6B 1.385(3) . ?
C5B C10B 1.428(2) . ?
O6B C32B 1.333(3) . ?
O6B C44B 1.453(8) . ?
O6B C1' 1.471(19) . ?
C6B C7B 1.431(2) . ?
O7B C33B 1.197(2) . ?
C7B C8B 1.391(3) . ?
C7B C21B 1.469(2) . ?
O8B C33B 1.334(2) . ?
O8B C40B 1.462(2) . ?
C8B C9B 1.421(3) . ?
C8B C30B 1.487(2) . ?
O9B C39B 1.196(3) . ?
C9B C10B 1.397(2) . ?
C9B C27B 1.473(2) 2_757 ?
O10B C39B 1.336(3) . ?
O10B C56B 1.459(3) . ?
C10B C11B 1.487(3) . ?
O11B C38B 1.199(3) . ?
C11B C12B 1.484(2) . ?
C11B C31B 1.510(3) . ?
C11B C25B 1.601(2) 2_757 ?
O12B C38B 1.326(2) . ?
O12B C60B 1.464(2) . ?
C12B C13B 1.388(2) . ?
C13B C14B 1.428(2) . ?
C13B C23B 1.470(2) 2_757 ?
C14B C15B 1.384(3) . ?
C14B C29B 1.489(2) 2_757 ?
C15B C16B 1.469(2) . ?
C16B C28B 1.391(2) . ?
C16B C17B 1.417(3) . ?
C17B C18B 1.388(2) . ?
C18B C26B 1.426(2) . ?
C18B C19B 1.469(2) . ?
C19B C20B 1.392(2) . ?
C19B C24B 1.432(2) . ?
C20B C21B 1.426(2) . ?
C21B C22B 1.394(2) . ?
C22B C23B 1.430(2) . ?
C22B C29B 1.486(2) . ?
C23B C24B 1.390(2) . ?
C23B C13B 1.470(2) 2_757 ?
C24B C25B 1.486(2) . ?
C25B C26B 1.488(2) . ?
C25B C31B 1.509(2) 2_757 ?
C25B C11B 1.601(2) 2_757 ?
C26B C27B 1.380(3) . ?
C27B C28B 1.429(2) . ?
C27B C9B 1.473(2) 2_757 ?
C28B C30B 1.491(3) 2_757 ?
C29B C14B 1.489(2) 2_757 ?
C29B C34B 1.524(2) . ?
C29B C30B 1.586(2) . ?
C30B C28B 1.491(3) 2_757 ?
C30B C34B 1.522(2) . ?
C31B C25B 1.509(2) 2_757 ?
C31B C32B 1.512(3) . ?
C31B C33B 1.517(2) . ?
C34B C35B 1.515(3) . ?
C34B C36B 1.520(3) . ?
C37B C38B 1.510(2) . ?
C37B C39B 1.524(3) . ?
C40B C41B 1.493(4) . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C41B C42B 1.520(4) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42B C43B 1.502(5) . ?
C42B H42C 0.9700 . ?
C42B H42D 0.9700 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44B C45B 1.481(8) . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45B C46B 1.496(13) . ?
C45B H45C 0.9700 . ?
C45B H45D 0.9700 . ?
C46B C47B 1.516(13) . ?
C46B H46C 0.9700 . ?
C46B H46D 0.9700 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C1' C2' 1.57(2) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C3' C2' 1.483(18) . ?
C3' C4' 1.541(19) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C48B C49B 1.542(3) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49B C50B 1.540(3) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C50B C51B 1.541(3) . ?
C50B H50C 0.9700 . ?
C50B H50Y 0.9700 . ?
C51B H51E 0.9600 . ?
C51B H51F 0.9600 . ?
C51B H51G 0.9600 . ?
C13' C14' 1.539(3) . ?
C13' H13A 0.9700 . ?
C13' H13B 0.9700 . ?
C15' C14' 1.538(3) . ?
C15' C16' 1.541(3) . ?
C15' H15A 0.9700 . ?
C15' H15B 0.9700 . ?
C14' H14A 0.9700 . ?
C14' H14B 0.9700 . ?
C16' H16A 0.9600 . ?
C16' H16B 0.9600 . ?
C16' H16C 0.9600 . ?
C52B C53B 1.513(4) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C53B C54B 1.500(5) . ?
C53B H53D 0.9700 . ?
C53B H53C 0.9700 . ?
C54B C55B 1.507(5) . ?
C54B H54C 0.9700 . ?
C54B H54D 0.9700 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C55B H55G 0.9600 . ?
C56B C57B 1.538(2) . ?
C56B H56C 0.9700 . ?
C56B H56D 0.9700 . ?
C57B C58B 1.536(3) . ?
C57B H57C 0.9700 . ?
C57B H57D 0.9700 . ?
C58B C59B 1.532(3) . ?
C58B H58C 0.9700 . ?
C58B H58D 0.9700 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
C60B C61B 1.500(3) . ?
C60B H60C 0.9700 . ?
C60B H60D 0.9700 . ?
C61B C62B 1.528(4) . ?
C61B H61C 0.9700 . ?
C61B H61D 0.9700 . ?
C62B C63B 1.493(6) . ?
C62B H62C 0.9700 . ?
C62B H62D 0.9700 . ?
C63B H63D 0.9600 . ?
C63B H63E 0.9600 . ?
C63B H63F 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
C10A C1A C2A 105.39(14) . . ?
C10A C1A C33A 127.00(17) . . ?
C2A C1A C33A 124.51(16) . . ?
C10A C1A C6A 117.02(15) . . ?
C2A C1A C6A 115.38(17) . . ?
C33A C1A C6A 58.62(11) . . ?
C35A O2A C40A 117.8(2) . . ?
C3A C2A C12A 119.83(16) . . ?
C3A C2A C1A 122.73(16) . . ?
C12A C2A C1A 108.05(17) . . ?
C2A C3A C15A 120.48(16) . . ?
C2A C3A C4A 121.72(16) . . ?
C15A C3A C4A 107.43(17) . . ?
C34A O4A C9' 127.3(5) . . ?
C34A O4A C44A 112.7(3) . . ?
C5A C4A C17A 120.69(17) . . ?
C5A C4A C3A 120.11(18) . . ?
C17A C4A C3A 108.87(15) . . ?
C4A C5A C20A 119.32(18) . . ?
C4A C5A C6A 122.65(16) . . ?
C20A C5A C6A 109.18(16) . . ?
C36A O6A C48A 117.8(2) . . ?
C5A C6A C7A 104.88(15) . . ?
C5A C6A C33A 126.48(16) . . ?
C7A C6A C33A 125.95(17) . . ?
C5A C6A C1A 116.79(15) . . ?
C7A C6A C1A 115.22(15) . . ?
C33A C6A C1A 58.27(11) . . ?
C8A C7A C21A 119.37(16) . . ?
C8A C7A C6A 122.54(16) . . ?
C21A C7A C6A 108.41(16) . . ?
C37A O8A C5' 118.0(3) . . ?
C37A O8A C52A 117.9(4) . . ?
C7A C8A C24A 120.19(18) . . ?
C7A C8A C9A 121.49(17) . . ?
C24A C8A C9A 108.00(15) . . ?
C10A C9A C26A 120.54(16) . . ?
C10A C9A C8A 120.65(18) . . ?
C26A C9A C8A 108.64(16) . . ?
C39A O10A C60A 117.00(18) . . ?
C9A C10A C11A 119.60(16) . . ?
C9A C10A C1A 122.57(16) . . ?
C11A C10A C1A 108.67(17) . . ?
C28A C11A C10A 119.98(18) . . ?
C28A C11A C12A 121.18(17) . . ?
C10A C11A C12A 108.35(16) . . ?
C38A O12A C56A 115.83(18) . . ?
C13A C12A C2A 119.89(19) . . ?
C13A C12A C11A 120.86(16) . . ?
C2A C12A C11A 108.35(15) . . ?
C12A C13A C14A 119.91(16) . . ?
C12A C13A C30A 122.64(18) . . ?
C14A C13A C30A 108.72(16) . . ?
C15A C14A C13A 120.61(17) . . ?
C15A C14A C23A 120.81(18) . 2_666 ?
C13A C14A C23A 108.14(16) . 2_666 ?
C14A C15A C3A 119.07(19) . . ?
C14A C15A C16A 122.91(17) . . ?
C3A C15A C16A 109.09(15) . . ?
C15A C16A C17A 105.00(16) . . ?
C15A C16A C31A 124.01(16) . 2_666 ?
C17A C16A C31A 128.02(18) . 2_666 ?
C15A C16A C25A 115.83(15) . 2_666 ?
C17A C16A C25A 116.53(16) . 2_666 ?
C31A C16A C25A 58.54(12) 2_666 2_666 ?
C18A C17A C4A 119.43(16) . . ?
C18A C17A C16A 122.40(16) . . ?
C4A C17A C16A 108.47(16) . . ?
C17A C18A C19A 120.43(18) . . ?
C17A C18A C27A 120.57(16) . 2_666 ?
C19A C18A C27A 108.75(16) . 2_666 ?
C20A C19A C18A 119.37(17) . . ?
C20A C19A C29A 122.67(17) . 2_666 ?
C18A C19A C29A 108.05(16) . 2_666 ?
C19A C20A C5A 120.42(16) . . ?
C19A C20A C21A 121.59(16) . . ?
C5A C20A C21A 107.89(17) . . ?
C22A C21A C7A 120.48(17) . . ?
C22A C21A C20A 120.42(17) . . ?
C7A C21A C20A 108.46(15) . . ?
C21A C22A C23A 119.47(18) . . ?
C21A C22A C30A 122.44(18) . 2_666 ?
C23A C22A C30A 108.47(15) . 2_666 ?
C24A C23A C22A 120.51(16) . . ?
C24A C23A C14A 120.67(16) . 2_666 ?
C22A C23A C14A 108.25(17) . 2_666 ?
C23A C24A C8A 119.70(17) . . ?
C23A C24A C25A 122.74(16) . . ?
C8A C24A C25A 108.62(16) . . ?
C24A C25A C26A 105.17(15) . . ?
C24A C25A C31A 124.35(16) . . ?
C26A C25A C31A 127.64(17) . . ?
C24A C25A C16A 116.39(17) . 2_666 ?
C26A C25A C16A 115.80(14) . 2_666 ?
C31A C25A C16A 58.33(12) . 2_666 ?
C27A C26A C9A 119.33(17) . . ?
C27A C26A C25A 122.58(16) . . ?
C9A C26A C25A 108.42(16) . . ?
C26A C27A C28A 120.09(17) . . ?
C26A C27A C18A 121.65(17) . 2_666 ?
C28A C27A C18A 108.06(16) . 2_666 ?
C11A C28A C27A 120.16(16) . . ?
C11A C28A C29A 122.17(18) . . ?
C27A C28A C29A 109.02(16) . . ?
C28A C29A C19A 104.93(15) . 2_666 ?
C28A C29A C32A 124.55(16) . . ?
C19A C29A C32A 127.91(15) 2_666 . ?
C28A C29A C30A 116.61(15) . . ?
C19A C29A C30A 115.00(17) 2_666 . ?
C32A C29A C30A 58.51(12) . . ?
C22A C30A C13A 105.36(16) 2_666 . ?
C22A C30A C32A 128.57(15) 2_666 . ?
C13A C30A C32A 122.70(17) . . ?
C22A C30A C29A 117.44(15) 2_666 . ?
C13A C30A C29A 115.75(15) . . ?
C32A C30A C29A 58.43(13) . . ?
C39A C31A C16A 119.52(16) . 2_666 ?
C39A C31A C25A 116.89(18) . . ?
C16A C31A C25A 63.13(12) 2_666 . ?
C39A C31A C38A 114.12(17) . . ?
C16A C31A C38A 117.26(19) 2_666 . ?
C25A C31A C38A 116.62(16) . . ?
C37A C32A C29A 117.58(16) . . ?
C37A C32A C30A 120.16(18) . . ?
C29A C32A C30A 63.05(12) . . ?
C37A C32A C36A 113.94(16) . . ?
C29A C32A C36A 118.86(17) . . ?
C30A C32A C36A 114.14(16) . . ?
C34A C33A C1A 119.37(18) . . ?
C34A C33A C35A 115.05(16) . . ?
C1A C33A C35A 114.97(15) . . ?
C34A C33A C6A 116.85(16) . . ?
C1A C33A C6A 63.11(12) . . ?
C35A C33A C6A 117.74(18) . . ?
O1' C34A O4A 118.9(3) . . ?
O3A C34A O4A 125.3(3) . . ?
O1' C34A C33A 125.5(2) . . ?
O3A C34A C33A 121.2(2) . . ?
O4A C34A C33A 110.5(2) . . ?
O1A C35A O2A 126.18(19) . . ?
O1A C35A C33A 125.22(19) . . ?
O2A C35A C33A 108.60(18) . . ?
O5A C36A O6A 125.9(2) . . ?
O5A C36A C32A 126.2(2) . . ?
O6A C36A C32A 107.9(2) . . ?
O7A C37A O8A 125.69(18) . . ?
O7A C37A C32A 125.13(19) . . ?
O8A C37A C32A 109.18(18) . . ?
O11A C38A O12A 126.0(2) . . ?
O11A C38A C31A 123.5(2) . . ?
O12A C38A C31A 110.49(16) . . ?
O2' C39A O10A 124.8(5) . . ?
O9A C39A O10A 123.8(4) . . ?
O2' C39A C31A 123.2(5) . . ?
O9A C39A C31A 125.0(4) . . ?
O10A C39A C31A 110.13(18) . . ?
O2A C40A C41A 110.3(2) . . ?
O2A C40A H40A 109.6 . . ?
C41A C40A H40A 109.6 . . ?
O2A C40A H40B 109.6 . . ?
C41A C40A H40B 109.6 . . ?
H40A C40A H40B 108.1 . . ?
C40A C41A C42A 114.6(2) . . ?
C40A C41A H41A 108.6 . . ?
C42A C41A H41A 108.6 . . ?
C40A C41A H41B 108.6 . . ?
C42A C41A H41B 108.6 . . ?
H41A C41A H41B 107.6 . . ?
C43A C42A C41A 114.2(3) . . ?
C43A C42A H42A 108.7 . . ?
C41A C42A H42A 108.7 . . ?
C43A C42A H42B 108.7 . . ?
C41A C42A H42B 108.7 . . ?
H42A C42A H42B 107.6 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C45A C44A O4A 104.6(5) . . ?
C45A C44A H44A 110.8 . . ?
O4A C44A H44A 110.8 . . ?
C45A C44A H44B 110.8 . . ?
O4A C44A H44B 110.8 . . ?
H44A C44A H44B 108.9 . . ?
C44A C45A C46A 117.1(8) . . ?
C44A C45A H45A 108.0 . . ?
C46A C45A H45A 108.0 . . ?
C44A C45A H45B 108.0 . . ?
C46A C45A H45B 108.0 . . ?
H45A C45A H45B 107.3 . . ?
C45A C46A C47A 105.8(11) . . ?
C45A C46A H46A 110.6 . . ?
C47A C46A H46A 110.6 . . ?
C45A C46A H46B 110.6 . . ?
C47A C46A H46B 110.6 . . ?
H46A C46A H46B 108.7 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
O4A C9' C10' 115.8(7) . . ?
O4A C9' H9'1 108.3 . . ?
C10' C9' H9'1 108.3 . . ?
O4A C9' H9'2 108.3 . . ?
C10' C9' H9'2 108.3 . . ?
H9'1 C9' H9'2 107.4 . . ?
C10' C11' C12' 108.8(3) . . ?
C10' C11' H11A 109.9 . . ?
C12' C11' H11A 109.9 . . ?
C10' C11' H11B 109.9 . . ?
C12' C11' H11B 109.9 . . ?
H11A C11' H11B 108.3 . . ?
C9' C10' C11' 111.2(3) . . ?
C9' C10' H10A 109.4 . . ?
C11' C10' H10A 109.4 . . ?
C9' C10' H10B 109.4 . . ?
C11' C10' H10B 109.4 . . ?
H10A C10' H10B 108.0 . . ?
C11' C12' H12A 109.5 . . ?
C11' C12' H12B 109.5 . . ?
H12A C12' H12B 109.5 . . ?
C11' C12' H12C 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
O6A C48A C49A 106.2(2) . . ?
O6A C48A H48A 110.5 . . ?
C49A C48A H48A 110.5 . . ?
O6A C48A H48B 110.5 . . ?
C49A C48A H48B 110.5 . . ?
H48A C48A H48B 108.7 . . ?
C50A C49A C48A 114.9(2) . . ?
C50A C49A H49A 108.5 . . ?
C48A C49A H49A 108.5 . . ?
C50A C49A H49B 108.5 . . ?
C48A C49A H49B 108.5 . . ?
H49A C49A H49B 107.5 . . ?
C51A C50A C49A 115.3(3) . . ?
C51A C50A H50A 108.4 . . ?
C49A C50A H50A 108.4 . . ?
C51A C50A H50B 108.4 . . ?
C49A C50A H50B 108.4 . . ?
H50A C50A H50B 107.5 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
O8A C52A C53A 111.8(6) . . ?
O8A C52A H52A 109.3 . . ?
C53A C52A H52A 109.3 . . ?
O8A C52A H52B 109.3 . . ?
C53A C52A H52B 109.3 . . ?
H52A C52A H52B 107.9 . . ?
C54A C53A C52A 112.5(3) . . ?
C54A C53A H53A 109.1 . . ?
C52A C53A H53A 109.1 . . ?
C54A C53A H53B 109.1 . . ?
C52A C53A H53B 109.1 . . ?
H53A C53A H53B 107.8 . . ?
C53A C54A C55A 110.6(3) . . ?
C53A C54A H54A 109.5 . . ?
C55A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C55A C54A H54B 109.5 . . ?
H54A C54A H54B 108.1 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
O8A C5' C6' 107.5(6) . . ?
O8A C5' H5'A 110.2 . . ?
C6' C5' H5'A 110.2 . . ?
O8A C5' H5'B 110.2 . . ?
C6' C5' H5'B 110.2 . . ?
H5'A C5' H5'B 108.5 . . ?
C7' C6' C5' 112.3(3) . . ?
C7' C6' H6'A 109.2 . . ?
C5' C6' H6'A 109.2 . . ?
C7' C6' H6'B 109.2 . . ?
C5' C6' H6'B 109.2 . . ?
H6'A C6' H6'B 107.9 . . ?
C6' C7' C8' 112.2(3) . . ?
C6' C7' H7'A 109.2 . . ?
C8' C7' H7'A 109.2 . . ?
C6' C7' H7'B 109.2 . . ?
C8' C7' H7'B 109.2 . . ?
H7'A C7' H7'B 107.9 . . ?
C7' C8' H8'A 109.5 . . ?
C7' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C7' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
O12A C56A C57A 110.3(3) . . ?
O12A C56A H56A 109.6 . . ?
C57A C56A H56A 109.6 . . ?
O12A C56A H56B 109.6 . . ?
C57A C56A H56B 109.6 . . ?
H56A C56A H56B 108.1 . . ?
C58A C57A C56A 115.5(4) . . ?
C56A C57A C17' 128.1(8) . . ?
C58A C57A H57A 108.4 . . ?
C56A C57A H57A 108.4 . . ?
C58A C57A H57B 108.4 . . ?
C56A C57A H57B 108.4 . . ?
H57A C57A H57B 107.5 . . ?
C57A C58A C59A 115.5(5) . . ?
C57A C58A H58A 108.4 . . ?
C59A C58A H58A 108.4 . . ?
C57A C58A H58B 108.4 . . ?
C59A C58A H58B 108.4 . . ?
H58A C58A H58B 107.5 . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C17' C18' H18A 109.5 . . ?
C17' C18' H18B 109.5 . . ?
H18A C18' H18B 109.5 . . ?
C17' C18' H18C 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
C57A C17' C18' 110.0(4) . . ?
C57A C17' H17A 109.7 . . ?
C18' C17' H17A 109.7 . . ?
C57A C17' H17B 109.7 . . ?
C18' C17' H17B 109.7 . . ?
H17A C17' H17B 108.2 . . ?
O10A C60A C61A 107.8(2) . . ?
O10A C60A H60A 110.1 . . ?
C61A C60A H60A 110.1 . . ?
O10A C60A H60B 110.1 . . ?
C61A C60A H60B 110.1 . . ?
H60A C60A H60B 108.5 . . ?
C60A C61A C62A 111.7(3) . . ?
C60A C61A H61A 109.3 . . ?
C62A C61A H61A 109.3 . . ?
C60A C61A H61B 109.3 . . ?
C62A C61A H61B 109.3 . . ?
H61A C61A H61B 107.9 . . ?
C61A C62A C63A 111.4(3) . . ?
C61A C62A H62A 109.4 . . ?
C63A C62A H62A 109.4 . . ?
C61A C62A H62B 109.4 . . ?
C63A C62A H62B 109.4 . . ?
H62A C62A H62B 108.0 . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C6B C1B C20B 105.13(14) . . ?
C6B C1B C37B 128.56(14) . . ?
C20B C1B C37B 123.30(16) . . ?
C6B C1B C2B 116.69(15) . . ?
C20B C1B C2B 115.84(13) . . ?
C37B C1B C2B 58.40(11) . . ?
C35B O2B C48B 113.5(2) . . ?
C35B O2B C13' 122.7(5) . . ?
C17B C2B C3B 104.95(14) . . ?
C17B C2B C37B 124.33(16) . . ?
C3B C2B C37B 127.91(14) . . ?
C17B C2B C1B 116.50(13) . . ?
C3B C2B C1B 115.63(14) . . ?
C37B C2B C1B 58.45(11) . . ?
C4B C3B C15B 118.86(17) . . ?
C4B C3B C2B 122.78(15) . . ?
C15B C3B C2B 108.48(14) . . ?
C36B O4B C52B 118.26(19) . . ?
C3B C4B C12B 120.56(15) . . ?
C3B C4B C5B 120.97(17) . . ?
C12B C4B C5B 108.23(15) . . ?
C6B C5B C10B 120.60(15) . . ?
C6B C5B C4B 120.99(15) . . ?
C10B C5B C4B 108.08(16) . . ?
C32B O6B C44B 116.9(3) . . ?
C32B O6B C1' 119.7(8) . . ?
C5B C6B C7B 119.40(16) . . ?
C5B C6B C1B 122.49(15) . . ?
C7B C6B C1B 108.55(15) . . ?
C8B C7B C6B 120.43(17) . . ?
C8B C7B C21B 120.92(14) . . ?
C6B C7B C21B 108.27(15) . . ?
C33B O8B C40B 115.87(15) . . ?
C7B C8B C9B 119.57(15) . . ?
C7B C8B C30B 122.19(16) . . ?
C9B C8B C30B 109.21(16) . . ?
C10B C9B C8B 120.42(16) . . ?
C10B C9B C27B 120.86(16) . 2_757 ?
C8B C9B C27B 108.09(14) . 2_757 ?
C39B O10B C56B 118.08(19) . . ?
C9B C10B C5B 119.31(17) . . ?
C9B C10B C11B 122.78(16) . . ?
C5B C10B C11B 108.69(14) . . ?
C12B C11B C10B 105.03(15) . . ?
C12B C11B C31B 127.25(15) . . ?
C10B C11B C31B 125.01(14) . . ?
C12B C11B C25B 116.61(13) . 2_757 ?
C10B C11B C25B 115.67(13) . 2_757 ?
C31B C11B C25B 57.95(11) . 2_757 ?
C38B O12B C60B 116.47(17) . . ?
C13B C12B C4B 119.70(16) . . ?
C13B C12B C11B 122.44(15) . . ?
C4B C12B C11B 108.80(15) . . ?
C12B C13B C14B 120.16(17) . . ?
C12B C13B C23B 120.71(15) . 2_757 ?
C14B C13B C23B 108.62(13) . 2_757 ?
C15B C14B C13B 119.58(15) . . ?
C15B C14B C29B 122.55(15) . 2_757 ?
C13B C14B C29B 108.35(15) . 2_757 ?
C14B C15B C3B 120.82(16) . . ?
C14B C15B C16B 120.68(15) . . ?
C3B C15B C16B 108.23(15) . . ?
C28B C16B C17B 120.57(15) . . ?
C28B C16B C15B 121.26(17) . . ?
C17B C16B C15B 108.11(14) . . ?
C18B C17B C16B 119.91(15) . . ?
C18B C17B C2B 122.31(15) . . ?
C16B C17B C2B 109.08(15) . . ?
C17B C18B C26B 119.85(16) . . ?
C17B C18B C19B 121.12(14) . . ?
C26B C18B C19B 108.58(13) . . ?
C20B C19B C24B 120.32(15) . . ?
C20B C19B C18B 120.84(15) . . ?
C24B C19B C18B 108.09(13) . . ?
C19B C20B C21B 119.77(14) . . ?
C19B C20B C1B 122.62(15) . . ?
C21B C20B C1B 108.80(14) . . ?
C22B C21B C20B 120.15(14) . . ?
C22B C21B C7B 121.12(16) . . ?
C20B C21B C7B 108.12(14) . . ?
C21B C22B C23B 119.69(15) . . ?
C21B C22B C29B 122.47(15) . . ?
C23B C22B C29B 108.86(14) . . ?
C24B C23B C22B 120.39(14) . . ?
C24B C23B C13B 121.60(14) . 2_757 ?
C22B C23B C13B 107.81(15) . 2_757 ?
C23B C24B C19B 119.41(14) . . ?
C23B C24B C25B 122.51(15) . . ?
C19B C24B C25B 108.33(13) . . ?
C24B C25B C26B 105.54(12) . . ?
C24B C25B C31B 126.16(14) . 2_757 ?
C26B C25B C31B 125.70(14) . 2_757 ?
C24B C25B C11B 115.57(14) . 2_757 ?
C26B C25B C11B 116.10(15) . 2_757 ?
C31B C25B C11B 58.00(11) 2_757 2_757 ?
C27B C26B C18B 119.88(15) . . ?
C27B C26B C25B 123.01(15) . . ?
C18B C26B C25B 108.24(14) . . ?
C26B C27B C28B 120.57(15) . . ?
C26B C27B C9B 120.96(15) . 2_757 ?
C28B C27B C9B 108.07(16) . 2_757 ?
C16B C28B C27B 118.95(16) . . ?
C16B C28B C30B 122.80(16) . 2_757 ?
C27B C28B C30B 108.74(14) . 2_757 ?
C22B C29B C14B 105.23(13) . 2_757 ?
C22B C29B C34B 123.86(15) . . ?
C14B C29B C34B 127.67(15) 2_757 . ?
C22B C29B C30B 115.96(13) . . ?
C14B C29B C30B 116.91(15) 2_757 . ?
C34B C29B C30B 58.56(11) . . ?
C8B C30B C28B 104.72(14) . 2_757 ?
C8B C30B C34B 125.04(16) . . ?
C28B C30B C34B 127.45(15) 2_757 . ?
C8B C30B C29B 116.67(15) . . ?
C28B C30B C29B 115.32(13) 2_757 . ?
C34B C30B C29B 58.66(11) . . ?
C25B C31B C11B 64.05(11) 2_757 . ?
C25B C31B C32B 118.34(14) 2_757 . ?
C11B C31B C32B 120.68(15) . . ?
C25B C31B C33B 119.13(14) 2_757 . ?
C11B C31B C33B 116.06(16) . . ?
C32B C31B C33B 111.38(14) . . ?
O5B C32B O6B 126.12(19) . . ?
O5B C32B C31B 125.86(19) . . ?
O6B C32B C31B 107.99(15) . . ?
O7B C33B O8B 126.27(16) . . ?
O7B C33B C31B 126.28(15) . . ?
O8B C33B C31B 107.45(14) . . ?
C35B C34B C36B 114.51(15) . . ?
C35B C34B C30B 117.63(17) . . ?
C36B C34B C30B 117.72(14) . . ?
C35B C34B C29B 118.70(14) . . ?
C36B C34B C29B 115.94(16) . . ?
C30B C34B C29B 62.78(11) . . ?
O1B C35B O2B 124.68(18) . . ?
O1B C35B C34B 124.75(16) . . ?
O2B C35B C34B 110.57(17) . . ?
O3B C36B O4B 126.5(2) . . ?
O3B C36B C34B 124.0(2) . . ?
O4B C36B C34B 109.56(16) . . ?
C38B C37B C2B 117.19(16) . . ?
C38B C37B C1B 119.77(16) . . ?
C2B C37B C1B 63.15(11) . . ?
C38B C37B C39B 114.13(15) . . ?
C2B C37B C39B 117.80(14) . . ?
C1B C37B C39B 115.62(15) . . ?
O11B C38B O12B 125.37(16) . . ?
O11B C38B C37B 124.57(17) . . ?
O12B C38B C37B 110.03(17) . . ?
O9B C39B O10B 126.0(2) . . ?
O9B C39B C37B 125.2(2) . . ?
O10B C39B C37B 108.76(17) . . ?
O8B C40B C41B 110.09(18) . . ?
O8B C40B H40C 109.6 . . ?
C41B C40B H40C 109.6 . . ?
O8B C40B H40D 109.6 . . ?
C41B C40B H40D 109.6 . . ?
H40C C40B H40D 108.2 . . ?
C40B C41B C42B 113.8(2) . . ?
C40B C41B H41C 108.8 . . ?
C42B C41B H41C 108.8 . . ?
C40B C41B H41D 108.8 . . ?
C42B C41B H41D 108.8 . . ?
H41C C41B H41D 107.7 . . ?
C43B C42B C41B 111.6(3) . . ?
C43B C42B H42C 109.3 . . ?
C41B C42B H42C 109.3 . . ?
C43B C42B H42D 109.3 . . ?
C41B C42B H42D 109.3 . . ?
H42C C42B H42D 108.0 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
O6B C44B C45B 107.0(5) . . ?
O6B C44B H44C 110.3 . . ?
C45B C44B H44C 110.3 . . ?
O6B C44B H44D 110.3 . . ?
C45B C44B H44D 110.3 . . ?
H44C C44B H44D 108.6 . . ?
C44B C45B C46B 116.7(6) . . ?
C44B C45B H45C 108.1 . . ?
C46B C45B H45C 108.1 . . ?
C44B C45B H45D 108.1 . . ?
C46B C45B H45D 108.1 . . ?
H45C C45B H45D 107.3 . . ?
C45B C46B C47B 112.3(9) . . ?
C45B C46B H46C 109.1 . . ?
C47B C46B H46C 109.1 . . ?
C45B C46B H46D 109.1 . . ?
C47B C46B H46D 109.1 . . ?
H46C C46B H46D 107.9 . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
O6B C1' C2' 103.7(11) . . ?
O6B C1' H1'A 111.0 . . ?
C2' C1' H1'A 111.0 . . ?
O6B C1' H1'B 111.0 . . ?
C2' C1' H1'B 111.0 . . ?
H1'A C1' H1'B 109.0 . . ?
C2' C3' C4' 113.4(9) . . ?
C2' C3' H3'A 108.9 . . ?
C4' C3' H3'A 108.9 . . ?
C2' C3' H3'B 108.9 . . ?
C4' C3' H3'B 108.9 . . ?
H3'A C3' H3'B 107.7 . . ?
C3' C4' H4'A 109.5 . . ?
C3' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
C3' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C3' C2' C1' 115.5(10) . . ?
C3' C2' H2'A 108.4 . . ?
C1' C2' H2'A 108.4 . . ?
C3' C2' H2'B 108.4 . . ?
C1' C2' H2'B 108.4 . . ?
H2'A C2' H2'B 107.5 . . ?
O2B C48B C49B 105.3(3) . . ?
O2B C48B H48C 110.7 . . ?
C49B C48B H48C 110.7 . . ?
O2B C48B H48D 110.7 . . ?
C49B C48B H48D 110.7 . . ?
H48C C48B H48D 108.8 . . ?
C50B C49B C48B 109.3(3) . . ?
C50B C49B H49C 109.8 . . ?
C48B C49B H49C 109.8 . . ?
C50B C49B H49D 109.8 . . ?
C48B C49B H49D 109.8 . . ?
H49C C49B H49D 108.3 . . ?
C49B C50B C51B 110.0(3) . . ?
C49B C50B H50C 109.7 . . ?
C51B C50B H50C 109.7 . . ?
C49B C50B H50Y 109.7 . . ?
C51B C50B H50Y 109.7 . . ?
H50C C50B H50Y 108.2 . . ?
C50B C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C50B C51B H51G 109.5 . . ?
H51E C51B H51G 109.5 . . ?
H51F C51B H51G 109.5 . . ?
O2B C13' C14' 106.6(6) . . ?
O2B C13' H13A 110.4 . . ?
C14' C13' H13A 110.4 . . ?
O2B C13' H13B 110.4 . . ?
C14' C13' H13B 110.4 . . ?
H13A C13' H13B 108.6 . . ?
C14' C15' C16' 110.5(2) . . ?
C14' C15' H15A 109.6 . . ?
C16' C15' H15A 109.6 . . ?
C14' C15' H15B 109.6 . . ?
C16' C15' H15B 109.6 . . ?
H15A C15' H15B 108.1 . . ?
C15' C14' C13' 110.6(2) . . ?
C15' C14' H14A 109.5 . . ?
C13' C14' H14A 109.5 . . ?
C15' C14' H14B 109.5 . . ?
C13' C14' H14B 109.5 . . ?
H14A C14' H14B 108.1 . . ?
C15' C16' H16A 109.5 . . ?
C15' C16' H16B 109.5 . . ?
H16A C16' H16B 109.5 . . ?
C15' C16' H16C 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
O4B C52B C53B 109.0(2) . . ?
O4B C52B H52C 109.9 . . ?
C53B C52B H52C 109.9 . . ?
O4B C52B H52D 109.9 . . ?
C53B C52B H52D 109.9 . . ?
H52C C52B H52D 108.3 . . ?
C54B C53B C52B 115.3(3) . . ?
C54B C53B H53D 108.5 . . ?
C52B C53B H53D 108.5 . . ?
C54B C53B H53C 108.5 . . ?
C52B C53B H53C 108.5 . . ?
H53D C53B H53C 107.5 . . ?
C53B C54B C55B 115.2(3) . . ?
C53B C54B H54C 108.5 . . ?
C55B C54B H54C 108.5 . . ?
C53B C54B H54D 108.5 . . ?
C55B C54B H54D 108.5 . . ?
H54C C54B H54D 107.5 . . ?
C54B C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C54B C55B H55G 109.5 . . ?
H55E C55B H55G 109.5 . . ?
H55F C55B H55G 109.5 . . ?
O10B C56B C57B 107.2(2) . . ?
O10B C56B H56C 110.3 . . ?
C57B C56B H56C 110.3 . . ?
O10B C56B H56D 110.3 . . ?
C57B C56B H56D 110.3 . . ?
H56C C56B H56D 108.5 . . ?
C58B C57B C56B 114.6(3) . . ?
C58B C57B H57C 108.6 . . ?
C56B C57B H57C 108.6 . . ?
C58B C57B H57D 108.6 . . ?
C56B C57B H57D 108.6 . . ?
H57C C57B H57D 107.6 . . ?
C59B C58B C57B 114.2(3) . . ?
C59B C58B H58C 108.7 . . ?
C57B C58B H58C 108.7 . . ?
C59B C58B H58D 108.7 . . ?
C57B C58B H58D 108.7 . . ?
H58C C58B H58D 107.6 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
O12B C60B C61B 107.10(19) . . ?
O12B C60B H60C 110.3 . . ?
C61B C60B H60C 110.3 . . ?
O12B C60B H60D 110.3 . . ?
C61B C60B H60D 110.3 . . ?
H60C C60B H60D 108.5 . . ?
C60B C61B C62B 113.7(2) . . ?
C60B C61B H61C 108.8 . . ?
C62B C61B H61C 108.8 . . ?
C60B C61B H61D 108.8 . . ?
C62B C61B H61D 108.8 . . ?
H61C C61B H61D 107.7 . . ?
C63B C62B C61B 113.1(4) . . ?
C63B C62B H62C 109.0 . . ?
C61B C62B H62C 109.0 . . ?
C63B C62B H62D 109.0 . . ?
C61B C62B H62D 109.0 . . ?
H62C C62B H62D 107.8 . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_022_EFB748e_a
_database_code_depnum_ccdc_archive 'CCDC 2049753'
loop_
_audit_author_name
_audit_author_address
'E. Carolina Sanudo'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_022_EFB748e_a       
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      25.00 Degree
RESPONSE: Report Response: dataset was collected at ALBA-CELLS Beamline XALOC using PHI scans.  The crystal has suffered a single-crystal-to-single-crystal transformation . Crystals diffracted poorly before such transformation. After the process the  crystals are slightly worst. Reorientation and collection of several datasets  on the same crystal was not possible due to crystal damage. Thus low data  completeness was obtained
;
_vrf_PLAT029_022_EFB748e_a       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.865 Why?
RESPONSE: Report Response: dataset was collected at ALBA-CELLS Beamline XALOC using PHI scans.  The crystal has suffered a single-crystal-to-single-crystal transformation . Crystals diffracted poorly before such transformation. After the process the  crystals are slightly worst. Reorientation and collection of several datasets  on the same crystal was not possible due to crystal damage. Thus low data  completeness was obtained
;
# Added during the CSD deposition process: Friday 11 December 2020 02:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C126 H108 O24'
_chemical_formula_sum            'C126 H108 O24'
_chemical_formula_weight         2006.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0018 '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 0.0122 0.0066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   15.480
_cell_length_b                   17.080
_cell_length_c                   20.490
_cell_angle_alpha                77.04
_cell_angle_beta                 69.90
_cell_angle_gamma                71.44
_cell_volume                     4782.6
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9673
_cell_measurement_theta_min      2.1880
_cell_measurement_theta_max      23.8850

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.604
_oxdiff_exptl_absorpt_empirical_full_max 1.978
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.729310
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_measurement_device_type  'MD2M (Arinax)'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            431575
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.095
_diffrn_reflns_theta_max         30.428
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measured_fraction_theta_full 0.865
_diffrn_reflns_Laue_measured_fraction_max 0.769
_diffrn_reflns_Laue_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_point_group_measured_fraction_full 0.865
_reflns_number_total             20654
_reflns_number_gt                9834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'XDS (Kabsch, 1993)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_solution    shelxt
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²+5.0000P] 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_number_reflns         20654
_refine_ls_number_parameters     1505
_refine_ls_number_restraints     1004
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1184
_refine_ls_wR_factor_ref         0.3283
_refine_ls_wR_factor_gt          0.2810
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_vrf_PLAT029_ALERT_3_A_022_EFB748e_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low 0.865
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      25.00 Degree
Report Response: dataset was collected at ALBA-CELLS Beamline XALOC using PHI scans. 
The crystal has suffered a single-crystal-to-single-crystal transformation .
Crystals diffracted poorly before such transformation. After the process the 
crystals are slightly worst. Reorientation and collection of several datasets 
on the same crystal was not possible due to crystal damage. Thus low data 
completeness was obtained.
;


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
C1A C 0.3451(4) 0.7134(3) 1.0366(3) 0.0964(14) Uani 1 1 d . U . . .
O1A O 0.1851(3) 0.3324(3) 1.0325(2) 0.1154(12) Uani 1 1 d . . . . .
C2A C 0.3204(4) 0.6871(3) 0.9823(3) 0.0944(14) Uani 1 1 d . U . . .
O2A O 0.1200(3) 0.3527(2) 1.1447(2) 0.1183(12) Uani 1 1 d . . . . .
C3A C 0.3788(4) 0.6818(3) 0.9149(3) 0.0926(13) Uani 1 1 d . U . . .
O3A O 0.0753(3) 0.5920(3) 1.1029(4) 0.186(3) Uani 1 1 d . . . . .
C4A C 0.4758(4) 0.6924(3) 0.8947(3) 0.0930(14) Uani 1 1 d . U . . .
O4A O 0.0159(3) 0.5086(3) 1.0763(2) 0.1225(13) Uani 1 1 d . . . . .
C5A C 0.5094(4) 0.7078(3) 0.9443(3) 0.0933(14) Uani 1 1 d . U . . .
O5A O 0.3558(3) 0.5602(3) 0.7523(2) 0.1395(17) Uani 1 1 d . . . . .
C6A C 0.4477(4) 0.7246(3) 1.0158(3) 0.0930(14) Uani 1 1 d . U . . .
O6A O 0.4713(14) 0.5736(9) 0.6527(9) 0.107(4) Uani 0.5 1 d . . P A 1
O6C O 0.4452(15) 0.6172(11) 0.6546(11) 0.158(8) Uani 0.5 1 d . . P A 2
C7A C 0.5098(4) 0.6778(3) 1.0622(3) 0.1027(15) Uani 1 1 d . U . . .
O7A O 0.5687(3) 0.6825(3) 0.6879(2) 0.1270(14) Uani 1 1 d . . . . .
C8A C 0.4750(4) 0.6260(3) 1.1224(3) 0.0965(14) Uani 1 1 d . U . . .
O8A O 0.6649(4) 0.5562(4) 0.6703(3) 0.1527(18) Uani 1 1 d . . . . .
O9A O 0.2709(4) 0.8762(3) 0.9516(3) 0.1366(15) Uani 1 1 d . . . . .
C9A C 0.3764(4) 0.6189(4) 1.1467(3) 0.1099(17) Uani 1 1 d . U . . .
O10A O 0.4113(3) 0.8971(3) 0.9382(2) 0.1238(13) Uani 1 1 d . . . . .
C10A C 0.3124(4) 0.6589(4) 1.1032(3) 0.1094(17) Uani 1 1 d . U . . .
O11A O 0.3412(4) 0.7983(3) 1.1518(3) 0.1559(19) Uani 1 1 d . . . . .
C11A C 0.2675(4) 0.6056(3) 1.0878(3) 0.0939(14) Uani 1 1 d . U . . .
O12A O 0.2882(3) 0.9130(3) 1.0895(2) 0.1272(13) Uani 1 1 d . . . . .
C12A C 0.2618(4) 0.6295(3) 1.0158(3) 0.1007(15) Uani 1 1 d . U . . .
C13A C 0.2686(4) 0.5276(3) 1.1203(3) 0.0931(13) Uani 1 1 d . U . . .
C14A C 0.2617(3) 0.4613(3) 1.0881(3) 0.0909(13) Uani 1 1 d . U . . .
C15A C 0.5357(4) 0.5520(3) 1.1472(3) 0.0964(14) Uani 1 1 d . U . . .
C16A C 0.6314(4) 0.5235(3) 1.1044(3) 0.0988(15) Uani 1 1 d . U . . .
C17A C 0.6675(4) 0.5732(3) 1.0406(3) 0.0969(14) Uani 1 1 d . U . . .
C18A C 0.6061(4) 0.6492(3) 1.0178(3) 0.0952(14) Uani 1 1 d . U . . .
C19A C 0.6048(4) 0.6668(3) 0.9455(3) 0.0910(13) Uani 1 1 d . U . . .
C20A C 0.6650(4) 0.6136(3) 0.8957(3) 0.0929(13) Uani 1 1 d . U . . .
C21A C 0.6285(4) 0.5979(3) 0.8462(2) 0.0923(14) Uani 1 1 d . U . . .
C22A C 0.5370(4) 0.6383(3) 0.8442(3) 0.0917(14) Uani 1 1 d . U . . .
C23A C 0.6699(4) 0.5116(4) 0.8340(3) 0.0973(14) Uani 1 1 d . U . . .
C24A C 0.6191(4) 0.4669(4) 0.8214(3) 0.1011(15) Uani 1 1 d . U . . .
C25A C 0.5226(4) 0.5075(3) 0.8118(3) 0.0938(14) Uani 1 1 d . U . . .
C26A C 0.5055(4) 0.5736(4) 0.7515(3) 0.1072(16) Uani 1 1 d . U . . .
C27A C 0.7398(4) 0.5178(3) 0.9898(3) 0.0882(13) Uani 1 1 d . U . . .
C28A C 0.7372(4) 0.4306(3) 1.0238(3) 0.1019(15) Uani 1 1 d . U . . .
C29A C 0.6718(4) 0.4361(3) 1.0934(3) 0.0929(13) Uani 1 1 d . U . . .
C30A C 0.6195(4) 0.3781(3) 1.1259(3) 0.0955(14) Uani 1 1 d . U . . .
C31A C 0.5221(4) 0.4006(3) 1.1764(3) 0.0931(14) Uani 1 1 d . U . . .
C32A C 0.3610(4) 0.7982(3) 1.0308(3) 0.0987(15) Uani 1 1 d . U . . .
C33A C 0.0850(4) 0.5284(4) 1.0858(3) 0.1033(16) Uani 1 1 d . U . . .
C34A C 0.1602(4) 0.3753(4) 1.0780(4) 0.0980(15) Uani 1 1 d . U . . .
C35A C 0.3319(5) 0.8359(4) 1.0956(4) 0.1106(17) Uani 1 1 d . U . . .
C36A C 0.3403(5) 0.8616(3) 0.9693(4) 0.1094(17) Uani 1 1 d . U . . .
C37A C 0.5901(6) 0.6007(5) 0.6982(3) 0.1127(18) Uani 1 1 d . U . . .
C38A C 0.4301(5) 0.5745(5) 0.7207(3) 0.123(2) Uani 1 1 d . U . . .
C39A C 0.1755(4) 0.4596(3) 1.0685(3) 0.0919(13) Uani 1 1 d . U . . .
C40A C 0.6410(5) 0.7249(5) 0.6407(4) 0.147(3) Uani 1 1 d D U . . .
H40A H 0.6589 0.7114 0.5935 0.176 Uiso 1 1 calc R U . . .
H40B H 0.6976 0.7069 0.6563 0.176 Uiso 1 1 calc R U . . .
C41A C 0.5991(6) 0.8169(5) 0.6416(4) 0.180(4) Uani 1 1 d D U . . .
H41A H 0.6471 0.8454 0.6125 0.216 Uiso 1 1 calc R U . . .
H41B H 0.5466 0.8348 0.6215 0.216 Uiso 1 1 calc R U . . .
C42A C 0.5638(5) 0.8418(5) 0.7135(5) 0.172(3) Uani 1 1 d D U . . .
H42A H 0.5137 0.8152 0.7417 0.206 Uiso 1 1 calc R U . . .
H42B H 0.5356 0.9015 0.7102 0.206 Uiso 1 1 calc R U . . .
C43A C 0.6378(6) 0.8207(5) 0.7512(4) 0.170(3) Uani 1 1 d D U . . .
H43A H 0.6606 0.7613 0.7604 0.255 Uiso 1 1 calc R U . . .
H43B H 0.6101 0.8438 0.7947 0.255 Uiso 1 1 calc R U . . .
H43C H 0.6901 0.8435 0.7226 0.255 Uiso 1 1 calc R U . . .
C44A C 0.4070(7) 0.5813(7) 0.6088(4) 0.099(3) Uani 0.5 1 d D U P A 1
H44A H 0.3786 0.5348 0.6232 0.119 Uiso 0.5 1 calc R U P A 1
H44B H 0.3562 0.6324 0.6149 0.119 Uiso 0.5 1 calc R U P A 1
C45A C 0.4666(9) 0.5819(7) 0.5337(5) 0.129(3) Uani 0.5 1 d D U P A 1
H45A H 0.5185 0.5314 0.5288 0.155 Uiso 0.5 1 calc R U P A 1
H45B H 0.4280 0.5823 0.5050 0.155 Uiso 0.5 1 calc R U P A 1
C46A C 0.5067(9) 0.6557(7) 0.5083(5) 0.123(3) Uani 0.5 1 d D U P A 1
H46A H 0.5445 0.6564 0.5372 0.148 Uiso 0.5 1 calc R U P A 1
H46B H 0.4553 0.7065 0.5112 0.148 Uiso 0.5 1 calc R U P A 1
C47A C 0.5676(16) 0.6507(14) 0.4338(7) 0.257(9) Uani 0.5 1 d D U P A 1
H47A H 0.6052 0.5944 0.4286 0.385 Uiso 0.5 1 calc R U P A 1
H47B H 0.6090 0.6867 0.4216 0.385 Uiso 0.5 1 calc R U P A 1
H47C H 0.5277 0.6679 0.4035 0.385 Uiso 0.5 1 calc R U P A 1
C44C C 0.3654(15) 0.6312(13) 0.6272(8) 0.195(6) Uani 0.5 1 d D U P A 2
H44C H 0.3138 0.6784 0.6448 0.235 Uiso 0.5 1 calc R U P A 2
H44D H 0.3414 0.5823 0.6386 0.235 Uiso 0.5 1 calc R U P A 2
C46C C 0.4380(15) 0.7286(10) 0.5327(9) 0.215(6) Uani 0.5 1 d D U P A 2
H46C H 0.3820 0.7747 0.5321 0.258 Uiso 0.5 1 calc R U P A 2
H46D H 0.4634 0.7341 0.5681 0.258 Uiso 0.5 1 calc R U P A 2
C45C C 0.4109(15) 0.6484(11) 0.5504(8) 0.199(5) Uani 0.5 1 d D U P A 2
H45C H 0.3669 0.6509 0.5254 0.239 Uiso 0.5 1 calc R U P A 2
H45D H 0.4673 0.6034 0.5356 0.239 Uiso 0.5 1 calc R U P A 2
C47C C 0.5108(15) 0.7312(13) 0.4629(10) 0.227(7) Uani 0.5 1 d D U P A 2
H47D H 0.5393 0.6758 0.4503 0.340 Uiso 0.5 1 calc R U P A 2
H47E H 0.5591 0.7537 0.4648 0.340 Uiso 0.5 1 calc R U P A 2
H47F H 0.4809 0.7656 0.4285 0.340 Uiso 0.5 1 calc R U P A 2
C48A C 0.4005(6) 0.9614(4) 0.8796(4) 0.147(3) Uani 1 1 d D U . . .
H48A H 0.3589 0.9521 0.8575 0.177 Uiso 1 1 calc R U . . .
H48B H 0.4620 0.9602 0.8449 0.177 Uiso 1 1 calc R U . . .
C49A C 0.3581(7) 1.0444(4) 0.9070(4) 0.189(4) Uani 1 1 d D U . . .
H49A H 0.3004 1.0425 0.9453 0.226 Uiso 1 1 calc R U . . .
H49B H 0.4029 1.0551 0.9251 0.226 Uiso 1 1 calc R U . . .
C50A C 0.3352(10) 1.1136(5) 0.8515(5) 0.296(7) Uani 1 1 d D U . . .
H50A H 0.2840 1.1074 0.8377 0.356 Uiso 1 1 calc R U . . .
H50B H 0.3907 1.1115 0.8106 0.356 Uiso 1 1 calc R U . . .
C51A C 0.3054(13) 1.1966(5) 0.8785(8) 0.372(11) Uani 1 1 d D U . . .
H51A H 0.2388 1.2091 0.9041 0.557 Uiso 1 1 calc R U . . .
H51B H 0.3165 1.2394 0.8397 0.557 Uiso 1 1 calc R U . . .
H51C H 0.3419 1.1941 0.9088 0.557 Uiso 1 1 calc R U . . .
C52A C 0.2506(5) 0.9574(4) 1.1515(4) 0.143(2) Uani 1 1 d D U . . .
H52A H 0.2897 0.9331 1.1828 0.172 Uiso 1 1 calc R U . . .
H52B H 0.1858 0.9542 1.1767 0.172 Uiso 1 1 calc R U . . .
C53A C 0.2528(5) 1.0458(4) 1.1248(4) 0.152(3) Uani 1 1 d D U . . .
H53A H 0.2213 1.0793 1.1631 0.182 Uiso 1 1 calc R U . . .
H53B H 0.2187 1.0675 1.0900 0.182 Uiso 1 1 calc R U . . .
C54A C 0.3538(5) 1.0516(4) 1.0927(5) 0.173(3) Uani 1 1 d D U . . .
H54A H 0.3862 1.0160 1.0559 0.208 Uiso 1 1 calc R U . . .
H54B H 0.3870 1.0322 1.1281 0.208 Uiso 1 1 calc R U . . .
C55A C 0.3567(7) 1.1397(5) 1.0628(7) 0.243(6) Uani 1 1 d D U . . .
H55A H 0.3293 1.1570 1.0247 0.365 Uiso 1 1 calc R U . . .
H55B H 0.4217 1.1429 1.0460 0.365 Uiso 1 1 calc R U . . .
H55C H 0.3211 1.1754 1.0985 0.365 Uiso 1 1 calc R U . . .
C56A C 0.0975(4) 0.2715(4) 1.1671(4) 0.133(2) Uani 1 1 d D U . . .
H56A H 0.1216 0.2426 1.2064 0.159 Uiso 1 1 calc R U . . .
H56B H 0.1288 0.2377 1.1290 0.159 Uiso 1 1 calc R U . . .
C57A C -0.0080(5) 0.2822(4) 1.1882(3) 0.138(2) Uani 1 1 d D U . . .
H57A H -0.0208 0.2285 1.2085 0.166 Uiso 1 1 calc R U . . .
H57B H -0.0388 0.3188 1.2243 0.166 Uiso 1 1 calc R U . . .
C58A C -0.0515(5) 0.3169(4) 1.1297(3) 0.140(2) Uani 1 1 d D U . . .
H58A H -0.0367 0.3696 1.1080 0.168 Uiso 1 1 calc R U . . .
H58B H -0.1202 0.3277 1.1486 0.168 Uiso 1 1 calc R U . . .
C59A C -0.0165(6) 0.2594(5) 1.0751(4) 0.175(3) Uani 1 1 d D U . . .
H59A H 0.0487 0.2580 1.0492 0.262 Uiso 1 1 calc R U . . .
H59B H -0.0550 0.2791 1.0437 0.262 Uiso 1 1 calc R U . . .
H59C H -0.0208 0.2044 1.0974 0.262 Uiso 1 1 calc R U . . .
C60A C -0.0731(11) 0.5872(10) 1.0842(7) 0.189(5) Uani 0.7 1 d D U P B 1
H60A H -0.0666 0.6294 1.1056 0.227 Uiso 0.7 1 calc R U P B 1
H60B H -0.0863 0.6115 1.0399 0.227 Uiso 0.7 1 calc R U P B 1
C61A C -0.1457(10) 0.5434(10) 1.1324(6) 0.213(4) Uani 0.7 1 d D U P B 1
H61A H -0.2091 0.5774 1.1320 0.256 Uiso 0.7 1 calc R U P B 1
H61B H -0.1356 0.4910 1.1163 0.256 Uiso 0.7 1 calc R U P B 1
C62A C -0.1380(12) 0.5275(10) 1.2051(7) 0.246(6) Uani 0.7 1 d D U P B 1
H62A H -0.0758 0.5307 1.2033 0.295 Uiso 0.7 1 calc R U P B 1
H62B H -0.1434 0.4717 1.2256 0.295 Uiso 0.7 1 calc R U P B 1
C63A C -0.2136(16) 0.5888(13) 1.2506(8) 0.302(9) Uani 0.7 1 d D U P B 1
H63A H -0.1891 0.6340 1.2502 0.453 Uiso 0.7 1 calc R U P B 1
H63B H -0.2323 0.5618 1.2977 0.453 Uiso 0.7 1 calc R U P B 1
H63C H -0.2679 0.6100 1.2331 0.453 Uiso 0.7 1 calc R U P B 1
C60C C -0.0760(11) 0.5613(9) 1.0848(5) 0.073(3) Uani 0.3 1 d D U P B 2
H60C H -0.1108 0.5346 1.0693 0.087 Uiso 0.3 1 calc R U P B 2
H60D H -0.0700 0.6116 1.0523 0.087 Uiso 0.3 1 calc R U P B 2
C61C C -0.1379(12) 0.5882(7) 1.1543(6) 0.095(3) Uani 0.3 1 d D U P B 2
H61X H -0.1956 0.6295 1.1487 0.114 Uiso 0.3 1 calc R U P B 2
H61Y H -0.1046 0.6134 1.1726 0.114 Uiso 0.3 1 calc R U P B 2
C62C C -0.1635(14) 0.5146(8) 1.2050(6) 0.100(4) Uani 0.3 1 d D U P B 2
H62C H -0.1060 0.4715 1.2085 0.120 Uiso 0.3 1 calc R U P B 2
H62D H -0.2012 0.4917 1.1889 0.120 Uiso 0.3 1 calc R U P B 2
C63C C -0.2197(13) 0.5435(11) 1.2756(6) 0.103(5) Uani 0.3 1 d D U P B 2
H63D H -0.2129 0.5974 1.2759 0.154 Uiso 0.3 1 calc R U P B 2
H63E H -0.1963 0.5046 1.3113 0.154 Uiso 0.3 1 calc R U P B 2
H63F H -0.2858 0.5470 1.2844 0.154 Uiso 0.3 1 calc R U P B 2
C1B C 0.0242(4) 0.7909(3) 0.6086(3) 0.0913(14) Uani 1 1 d . U . . .
O1B O 0.0508(4) 1.1926(3) 0.6962(2) 0.1411(17) Uani 1 1 d . . . . .
C2B C 0.0150(4) 0.7724(3) 0.5391(3) 0.0945(14) Uani 1 1 d . U . . .
O2B O -0.0319(4) 1.1457(3) 0.8006(3) 0.1378(15) Uani 1 1 d . . . . .
C3B C 0.0923(4) 0.7837(3) 0.4742(3) 0.1058(17) Uani 1 1 d . U . . .
O3B O -0.0071(3) 0.9421(3) 0.8089(2) 0.1109(11) Uani 1 1 d . . . . .
C4B C 0.1753(4) 0.8050(3) 0.4734(3) 0.1029(16) Uani 1 1 d . U . . .
O4B O 0.1230(3) 0.9867(2) 0.7869(2) 0.1180(12) Uani 1 1 d . . . . .
C5B C 0.1787(4) 0.8260(3) 0.5387(3) 0.0936(14) Uani 1 1 d . U . . .
O5B O 0.4021(3) 0.9515(3) 0.4892(3) 0.1365(16) Uani 1 1 d . . . . .
C6B C 0.1074(4) 0.8221(3) 0.6010(3) 0.0926(14) Uani 1 1 d . U . . .
O6B O 0.5052(3) 0.9359(3) 0.3808(2) 0.1274(14) Uani 1 1 d . . . . .
C7B C 0.0768(4) 0.8848(3) 0.6456(3) 0.0898(13) Uani 1 1 d . U . . .
O7B O 0.1828(4) 0.6332(3) 0.6145(4) 0.176(2) Uani 1 1 d . . . . .
C8B C 0.1231(4) 0.9483(3) 0.6284(3) 0.0909(13) Uani 1 1 d . U . . .
O8B O 0.1345(3) 0.5954(3) 0.5405(3) 0.1297(14) Uani 1 1 d . . . . .
C9B C 0.1994(4) 0.9505(3) 0.5638(3) 0.0958(14) Uani 1 1 d . U . . .
O9B O -0.1347(4) 0.7040(3) 0.6575(3) 0.1368(16) Uani 1 1 d . . . . .
C10B C 0.2300(4) 0.8887(3) 0.5193(3) 0.0948(14) Uani 1 1 d . U . . .
O10B O -0.0228(4) 0.5906(3) 0.6699(3) 0.1411(15) Uani 1 1 d . . . . .
C11B C 0.2606(4) 0.9074(3) 0.4430(3) 0.0921(14) Uani 1 1 d . U . . .
O11B O 0.3962(3) 0.9520(3) 0.2698(3) 0.1298(14) Uani 1 1 d . . . . .
C12B C 0.2157(4) 0.8612(3) 0.4166(3) 0.0929(14) Uani 1 1 d . U . . .
O12B O 0.4281(3) 0.8258(3) 0.3312(2) 0.1236(13) Uani 1 1 d . . . . .
C13B C 0.1756(4) 0.8968(3) 0.3625(3) 0.0912(13) Uani 1 1 d . U . . .
C14B C 0.0964(4) 0.8711(4) 0.3568(3) 0.1079(17) Uani 1 1 d . U . . .
C15B C 0.0505(4) 0.8174(3) 0.4163(3) 0.1056(17) Uani 1 1 d . U . . .
C16B C -0.0521(4) 0.8408(3) 0.4475(3) 0.0930(14) Uani 1 1 d . U . . .
C17B C -0.0746(4) 0.8164(3) 0.5217(3) 0.0964(14) Uani 1 1 d . U . . .
C18B C -0.1511(4) 0.8657(3) 0.5660(3) 0.0935(14) Uani 1 1 d . U . . .
C19B C -0.2138(4) 0.9366(3) 0.5396(3) 0.0945(14) Uani 1 1 d . U . . .
C20B C -0.1908(4) 0.9619(3) 0.4663(3) 0.0930(14) Uani 1 1 d . U . . .
C21B C -0.1109(4) 0.9112(3) 0.4203(3) 0.0936(14) Uani 1 1 d . U . . .
C22B C 0.0371(4) 0.9465(3) 0.3229(3) 0.0895(13) Uani 1 1 d . U . . .
C23B C 0.0799(4) 1.0167(3) 0.3147(2) 0.0882(13) Uani 1 1 d . U . . .
C24B C 0.1671(4) 0.9828(3) 0.3334(3) 0.0916(13) Uani 1 1 d . U . . .
C25B C 0.1987(4) 1.0343(3) 0.3585(3) 0.0909(13) Uani 1 1 d . U . . .
C26B C 0.1435(4) 1.1157(3) 0.3702(3) 0.0921(14) Uani 1 1 d . U . . .
C27B C 0.0595(4) 1.1490(3) 0.3514(3) 0.0925(14) Uani 1 1 d . U . . .
C28B C 0.0272(4) 1.0958(3) 0.3259(3) 0.0891(13) Uani 1 1 d . U . . .
C29B C 0.2541(4) 1.0008(3) 0.4100(3) 0.0940(14) Uani 1 1 d . U . . .
C30B C 0.3504(4) 0.9364(4) 0.3960(3) 0.1032(16) Uani 1 1 d . U . . .
C31B C 0.0286(4) 0.7040(3) 0.5994(3) 0.0982(15) Uani 1 1 d . U . . .
C32B C 0.0738(4) 1.0336(3) 0.6446(3) 0.0896(13) Uani 1 1 d . U . . .
C33B C 0.0248(4) 1.0567(3) 0.7185(3) 0.0946(14) Uani 1 1 d . U . . .
C34B C 0.0427(4) 0.9877(4) 0.7774(3) 0.0995(15) Uani 1 1 d . U . . .
C35B C 0.0184(4) 1.1402(4) 0.7343(3) 0.0999(15) Uani 1 1 d . U . . .
C36B C 0.4194(5) 0.9419(4) 0.4298(4) 0.1154(18) Uani 1 1 d . U . . .
C37B C 0.3935(4) 0.9087(5) 0.3240(4) 0.1060(16) Uani 1 1 d . U . . .
C38B C -0.0526(5) 0.6675(4) 0.6453(3) 0.1035(16) Uani 1 1 d . U . . .
C39B C 0.1258(5) 0.6411(3) 0.5869(4) 0.1075(17) Uani 1 1 d . U . . .
C40B C -0.0838(16) 0.5523(7) 0.7091(11) 0.149(9) Uani 0.5 1 d D U P C 1
H40E H -0.1307 0.5606 0.6850 0.179 Uiso 0.5 1 calc R U P C 1
H40F H -0.1166 0.5800 0.7508 0.179 Uiso 0.5 1 calc R U P C 1
C41B C -0.0538(10) 0.4609(8) 0.7329(6) 0.125(4) Uani 0.5 1 d D U P C 1
H41E H -0.0019 0.4496 0.7528 0.150 Uiso 0.5 1 calc R U P C 1
H41F H -0.1067 0.4441 0.7691 0.150 Uiso 0.5 1 calc R U P C 1
C42B C -0.0225(11) 0.4117(9) 0.6733(9) 0.191(8) Uani 0.5 1 d D U P C 1
H42E H 0.0238 0.3599 0.6821 0.229 Uiso 0.5 1 calc R U P C 1
H42F H 0.0082 0.4428 0.6306 0.229 Uiso 0.5 1 calc R U P C 1
C43B C -0.1055(17) 0.393(2) 0.6639(14) 0.215(11) Uani 0.5 1 d D U P C 1
H43G H -0.1385 0.3654 0.7072 0.323 Uiso 0.5 1 calc R U P C 1
H43H H -0.0828 0.3573 0.6280 0.323 Uiso 0.5 1 calc R U P C 1
H43I H -0.1482 0.4439 0.6506 0.323 Uiso 0.5 1 calc R U P C 1
C40D C -0.1037(16) 0.5389(11) 0.7194(10) 0.132(7) Uani 0.5 1 d D U P C 2
H40H H -0.0926 0.5128 0.7640 0.159 Uiso 0.5 1 calc R U P C 2
H40I H -0.1685 0.5739 0.7270 0.159 Uiso 0.5 1 calc R U P C 2
C41D C -0.0804(13) 0.4768(11) 0.6705(9) 0.170(7) Uani 0.5 1 d D U P C 2
H41H H -0.0918 0.5059 0.6265 0.203 Uiso 0.5 1 calc R U P C 2
H41I H -0.0133 0.4475 0.6606 0.203 Uiso 0.5 1 calc R U P C 2
C42D C -0.1387(18) 0.4153(13) 0.7005(10) 0.227(12) Uani 0.5 1 d D U P C 2
H42H H -0.2058 0.4447 0.7137 0.272 Uiso 0.5 1 calc R U P C 2
H42I H -0.1235 0.3829 0.7424 0.272 Uiso 0.5 1 calc R U P C 2
C43D C -0.120(3) 0.358(2) 0.6487(17) 0.38(3) Uani 0.5 1 d D U P C 2
H43J H -0.1635 0.3812 0.6212 0.574 Uiso 0.5 1 calc R U P C 2
H43K H -0.1286 0.3048 0.6732 0.574 Uiso 0.5 1 calc R U P C 2
H43L H -0.0557 0.3511 0.6184 0.574 Uiso 0.5 1 calc R U P C 2
C44B C 0.2235(5) 0.5299(4) 0.5213(5) 0.161(3) Uani 1 1 d D U . . .
H44E H 0.2621 0.5261 0.5512 0.193 Uiso 1 1 calc R U . . .
H44G H 0.2594 0.5440 0.4732 0.193 Uiso 1 1 calc R U . . .
C45B C 0.2032(7) 0.4484(5) 0.5292(6) 0.211(4) Uani 1 1 d D U . . .
H45E H 0.2625 0.4091 0.5085 0.253 Uiso 1 1 calc R U . . .
H45F H 0.1830 0.4288 0.5788 0.253 Uiso 1 1 calc R U . . .
C46B C 0.1308(8) 0.4465(5) 0.4982(6) 0.217(4) Uani 1 1 d D U . . .
H46E H 0.1493 0.4666 0.4486 0.261 Uiso 1 1 calc R U . . .
H46F H 0.0700 0.4832 0.5201 0.261 Uiso 1 1 calc R U . . .
C47B C 0.1204(10) 0.3594(6) 0.5082(8) 0.313(9) Uani 1 1 d D U . . .
H47G H 0.1734 0.3203 0.5217 0.470 Uiso 1 1 calc R U . . .
H47H H 0.1189 0.3474 0.4651 0.470 Uiso 1 1 calc R U . . .
H47I H 0.0622 0.3551 0.5441 0.470 Uiso 1 1 calc R U . . .
C48B C 0.4665(5) 0.7832(5) 0.2693(4) 0.148(3) Uani 1 1 d D U . . .
H48D H 0.5207 0.8022 0.2372 0.178 Uiso 1 1 calc R U . . .
H48E H 0.4183 0.7959 0.2455 0.178 Uiso 1 1 calc R U . . .
C49B C 0.4965(7) 0.6918(6) 0.2903(5) 0.226(5) Uani 1 1 d D U . . .
H49C H 0.5192 0.6646 0.2485 0.272 Uiso 1 1 calc R U . . .
H49D H 0.5501 0.6801 0.3085 0.272 Uiso 1 1 calc R U . . .
C50B C 0.4233(11) 0.6530(8) 0.3431(6) 0.302(9) Uani 1 1 d D U . . .
H50C H 0.4506 0.5933 0.3497 0.362 Uiso 1 1 calc R U . . .
H50D H 0.4078 0.6733 0.3875 0.362 Uiso 1 1 calc R U . . .
C51B C 0.3338(9) 0.6694(8) 0.3248(7) 0.304(9) Uani 1 1 d D U . . .
H51D H 0.3082 0.7284 0.3151 0.457 Uiso 1 1 calc R U . . .
H51E H 0.2884 0.6468 0.3633 0.457 Uiso 1 1 calc R U . . .
H51F H 0.3471 0.6437 0.2840 0.457 Uiso 1 1 calc R U . . .
C52B C 0.5832(4) 0.9403(5) 0.4043(4) 0.156(3) Uani 1 1 d D U . . .
H52C H 0.5890 0.8997 0.4452 0.187 Uiso 1 1 calc R U . . .
H52D H 0.5707 0.9953 0.4167 0.187 Uiso 1 1 calc R U . . .
C53B C 0.6731(5) 0.9224(6) 0.3449(4) 0.166(3) Uani 1 1 d D U . . .
H53C H 0.7247 0.9307 0.3569 0.200 Uiso 1 1 calc R U . . .
H53D H 0.6648 0.9610 0.3035 0.200 Uiso 1 1 calc R U . . .
C54B C 0.6989(8) 0.8346(7) 0.3291(6) 0.234(5) Uani 1 1 d D U . . .
H54C H 0.6462 0.8250 0.3196 0.281 Uiso 1 1 calc R U . . .
H54D H 0.7539 0.8260 0.2879 0.281 Uiso 1 1 calc R U . . .
C55B C 0.7213(15) 0.7745(8) 0.3905(10) 0.423(14) Uani 1 1 d D U . . .
H55D H 0.7718 0.7857 0.4010 0.635 Uiso 1 1 calc R U . . .
H55E H 0.7408 0.7186 0.3794 0.635 Uiso 1 1 calc R U . . .
H55F H 0.6655 0.7809 0.4305 0.635 Uiso 1 1 calc R U . . .
C56B C 0.1537(5) 0.9242(4) 0.8409(3) 0.127(2) Uani 1 1 d D U . . .
H56C H 0.0990 0.9166 0.8803 0.152 Uiso 1 1 calc R U . . .
H56D H 0.1957 0.9416 0.8573 0.152 Uiso 1 1 calc R U . . .
C57B C 0.2051(5) 0.8448(4) 0.8101(4) 0.143(2) Uani 1 1 d D U . . .
H57C H 0.1622 0.8276 0.7945 0.171 Uiso 1 1 calc R U . . .
H57D H 0.2249 0.8016 0.8458 0.171 Uiso 1 1 calc R U . . .
C58B C 0.2909(5) 0.8542(5) 0.7494(5) 0.186(4) Uani 1 1 d D U . . .
H58C H 0.2746 0.9058 0.7195 0.223 Uiso 1 1 calc R U . . .
H58D H 0.3412 0.8563 0.7665 0.223 Uiso 1 1 calc R U . . .
C59B C 0.3253(9) 0.7824(8) 0.7082(6) 0.299(8) Uani 1 1 d D U . . .
H59D H 0.3557 0.7334 0.7340 0.448 Uiso 1 1 calc R U . . .
H59E H 0.3702 0.7949 0.6641 0.448 Uiso 1 1 calc R U . . .
H59F H 0.2722 0.7729 0.7001 0.448 Uiso 1 1 calc R U . . .
C60B C -0.0216(13) 1.2136(10) 0.8295(5) 0.121(6) Uani 0.5 1 d D U P D 1
H60H H -0.0521 1.2679 0.8090 0.145 Uiso 0.5 1 calc R U P D 1
H60I H 0.0451 1.2102 0.8210 0.145 Uiso 0.5 1 calc R U P D 1
C61B C -0.0708(7) 1.1983(6) 0.9065(5) 0.114(3) Uani 0.5 1 d D U P D 1
H61H H -0.0774 1.2451 0.9288 0.136 Uiso 0.5 1 calc R U P D 1
H61I H -0.1342 1.1935 0.9132 0.136 Uiso 0.5 1 calc R U P D 1
C62B C -0.0156(8) 1.1201(8) 0.9399(7) 0.120(5) Uani 0.5 1 d D U P D 1
H62H H -0.0452 1.1143 0.9902 0.144 Uiso 0.5 1 calc R U P D 1
H62I H -0.0167 1.0723 0.9223 0.144 Uiso 0.5 1 calc R U P D 1
C63B C 0.0853(9) 1.1225(13) 0.9242(12) 0.216(9) Uani 0.5 1 d D U P D 1
H63J H 0.1147 1.1276 0.8744 0.324 Uiso 0.5 1 calc R U P D 1
H63K H 0.1196 1.0721 0.9459 0.324 Uiso 0.5 1 calc R U P D 1
H63L H 0.0862 1.1694 0.9422 0.324 Uiso 0.5 1 calc R U P D 1
C60D C -0.0518(12) 1.2197(10) 0.8350(7) 0.119(6) Uani 0.5 1 d D U P D 2
H60E H -0.1168 1.2329 0.8656 0.143 Uiso 0.5 1 calc R U P D 2
H60F H -0.0421 1.2678 0.8005 0.143 Uiso 0.5 1 calc R U P D 2
C61D C 0.0186(11) 1.1942(10) 0.8762(8) 0.167(6) Uani 0.5 1 d D U P D 2
H61E H 0.0808 1.1665 0.8475 0.200 Uiso 0.5 1 calc R U P D 2
H61F H 0.0242 1.2432 0.8891 0.200 Uiso 0.5 1 calc R U P D 2
C62D C -0.0131(13) 1.137(2) 0.9408(12) 0.294(16) Uani 0.5 1 d D U P D 2
H62E H -0.0411 1.0993 0.9303 0.353 Uiso 0.5 1 calc R U P D 2
H62F H -0.0615 1.1687 0.9766 0.353 Uiso 0.5 1 calc R U P D 2
C63D C 0.0692(15) 1.0865(13) 0.9680(11) 0.220(9) Uani 0.5 1 d D U P D 2
H63G H 0.1180 1.0560 0.9321 0.329 Uiso 0.5 1 calc R U P D 2
H63H H 0.0480 1.0482 1.0081 0.329 Uiso 0.5 1 calc R U P D 2
H63I H 0.0945 1.1232 0.9812 0.329 Uiso 0.5 1 calc R U P D 2


_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
C1A C2A 1.487(7) . ?
C1A C10A 1.498(8) . ?
C1A C32A 1.517(7) . ?
C1A C6A 1.560(7) . ?
O1A C34A 1.197(6) . ?
C2A C3A 1.370(7) . ?
C2A C12A 1.448(7) . ?
O2A C34A 1.318(7) . ?
O2A C56A 1.471(7) . ?
C3A C30A 1.449(7) 2_667 ?
C3A C4A 1.473(7) . ?
O3A C33A 1.164(7) . ?
C4A C5A 1.393(7) . ?
C4A C22A 1.420(7) . ?
O4A C33A 1.303(6) . ?
O4A C60C 1.395(16) . ?
O4A C60A 1.579(16) . ?
C5A C19A 1.424(7) . ?
C5A C6A 1.482(8) . ?
O5A C38A 1.183(7) . ?
C6A C7A 1.506(7) . ?
C6A C32A 1.514(7) . ?
O6A C38A 1.320(19) . ?
O6A C44A 1.51(2) . ?
O6C C38A 1.37(2) . ?
O6C C44C 1.46(3) . ?
C7A C8A 1.398(8) . ?
C7A C18A 1.447(8) . ?
O7A C37A 1.315(8) . ?
O7A C40A 1.473(7) . ?
C8A C15A 1.421(7) . ?
C8A C9A 1.470(7) . ?
O8A C37A 1.194(8) . ?
O9A C36A 1.186(6) . ?
C9A C24A 1.456(8) 2_667 ?
C9A C10A 1.464(8) . ?
O10A C36A 1.324(7) . ?
O10A C48A 1.452(7) . ?
C10A C11A 1.446(7) . ?
O11A C35A 1.217(7) . ?
C11A C13A 1.347(7) . ?
C11A C12A 1.466(7) . ?
O12A C35A 1.276(7) . ?
O12A C52A 1.473(7) . ?
C12A C28A 1.438(7) 2_667 ?
C13A C23A 1.469(7) 2_667 ?
C13A C14A 1.479(7) . ?
C14A C20A 1.476(7) 2_667 ?
C14A C39A 1.529(6) . ?
C14A C27A 1.562(7) 2_667 ?
C15A C16A 1.429(7) . ?
C15A C25A 1.495(7) 2_667 ?
C16A C17A 1.430(7) . ?
C16A C29A 1.460(7) . ?
C17A C18A 1.433(7) . ?
C17A C27A 1.483(7) . ?
C18A C19A 1.450(7) . ?
C19A C20A 1.400(7) . ?
C20A C21A 1.425(7) . ?
C20A C14A 1.476(7) 2_667 ?
C21A C22A 1.375(7) . ?
C21A C23A 1.449(7) . ?
C22A C31A 1.495(6) 2_667 ?
C23A C24A 1.369(7) . ?
C23A C13A 1.469(7) 2_667 ?
C24A C9A 1.456(8) 2_667 ?
C24A C25A 1.494(7) . ?
C25A C15A 1.495(7) 2_667 ?
C25A C26A 1.509(7) . ?
C25A C31A 1.538(7) 2_667 ?
C26A C38A 1.501(8) . ?
C26A C37A 1.515(9) . ?
C26A C31A 1.515(7) 2_667 ?
C27A C28A 1.503(7) . ?
C27A C39A 1.527(7) 2_667 ?
C27A C14A 1.562(7) 2_667 ?
C28A C12A 1.438(7) 2_667 ?
C28A C29A 1.441(8) . ?
C29A C30A 1.387(7) . ?
C30A C3A 1.449(7) 2_667 ?
C30A C31A 1.492(7) . ?
C31A C22A 1.495(6) 2_667 ?
C31A C26A 1.515(7) 2_667 ?
C31A C25A 1.538(7) 2_667 ?
C32A C35A 1.472(8) . ?
C32A C36A 1.520(8) . ?
C33A C39A 1.505(8) . ?
C34A C39A 1.493(7) . ?
C39A C27A 1.527(7) 2_667 ?
C40A C41A 1.498(5) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C41A C42A 1.493(5) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A C43A 1.503(5) . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44A C45A 1.498(5) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A C46A 1.493(5) . ?
C45A H45A 0.9700 . ?
C45A H45B 0.9700 . ?
C46A C47A 1.497(5) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C44C C45C 1.490(5) . ?
C44C H44C 0.9700 . ?
C44C H44D 0.9700 . ?
C46C C47C 1.488(5) . ?
C46C C45C 1.490(5) . ?
C46C H46C 0.9700 . ?
C46C H46D 0.9700 . ?
C45C H45C 0.9700 . ?
C45C H45D 0.9700 . ?
C47C H47D 0.9600 . ?
C47C H47E 0.9600 . ?
C47C H47F 0.9600 . ?
C48A C49A 1.505(5) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C49A C50A 1.491(5) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C50A C51A 1.513(5) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
C52A C53A 1.494(5) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C53A C54A 1.500(5) . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
C54A C55A 1.501(5) . ?
C54A H54A 0.9700 . ?
C54A H54B 0.9700 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C56A C57A 1.500(5) . ?
C56A H56A 0.9700 . ?
C56A H56B 0.9700 . ?
C57A C58A 1.491(5) . ?
C57A H57A 0.9700 . ?
C57A H57B 0.9700 . ?
C58A C59A 1.500(5) . ?
C58A H58A 0.9700 . ?
C58A H58B 0.9700 . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C60A C61A 1.495(5) . ?
C60A H60A 0.9700 . ?
C60A H60B 0.9700 . ?
C61A C62A 1.493(5) . ?
C61A H61A 0.9700 . ?
C61A H61B 0.9700 . ?
C62A C63A 1.498(5) . ?
C62A H62A 0.9700 . ?
C62A H62B 0.9700 . ?
C63A H63A 0.9600 . ?
C63A H63B 0.9600 . ?
C63A H63C 0.9600 . ?
C60C C61C 1.493(5) . ?
C60C H60C 0.9700 . ?
C60C H60D 0.9700 . ?
C61C C62C 1.505(5) . ?
C61C H61X 0.9700 . ?
C61C H61Y 0.9700 . ?
C62C C63C 1.508(5) . ?
C62C H62C 0.9700 . ?
C62C H62D 0.9700 . ?
C63C H63D 0.9600 . ?
C63C H63E 0.9600 . ?
C63C H63F 0.9600 . ?
C1B C27B 1.485(7) 2_576 ?
C1B C6B 1.493(7) . ?
C1B C31B 1.515(7) . ?
C1B C2B 1.586(7) . ?
O1B C35B 1.168(6) . ?
C2B C17B 1.474(7) . ?
C2B C3B 1.474(8) . ?
C2B C31B 1.521(7) . ?
O2B C35B 1.320(7) . ?
O2B C60D 1.480(17) . ?
O2B C60B 1.487(18) . ?
C3B C4B 1.436(7) . ?
C3B C15B 1.464(7) . ?
O3B C34B 1.197(6) . ?
C4B C12B 1.432(7) . ?
C4B C5B 1.482(7) . ?
O4B C34B 1.316(6) . ?
O4B C56B 1.448(6) . ?
C5B C6B 1.377(7) . ?
C5B C10B 1.439(7) . ?
O5B C36B 1.191(7) . ?
C6B C7B 1.423(7) . ?
O6B C36B 1.351(7) . ?
O6B C52B 1.473(7) . ?
C7B C8B 1.401(7) . ?
C7B C28B 1.465(7) 2_576 ?
O7B C39B 1.162(7) . ?
C8B C9B 1.442(7) . ?
C8B C32B 1.466(7) . ?
O8B C39B 1.306(7) . ?
O8B C44B 1.466(8) . ?
C9B C10B 1.409(7) . ?
C9B C20B 1.467(7) 2_576 ?
O9B C38B 1.188(7) . ?
C10B C11B 1.461(7) . ?
O10B C40B 1.27(2) . ?
O10B C38B 1.292(7) . ?
O10B C40D 1.676(18) . ?
C11B C12B 1.484(6) . ?
C11B C30B 1.551(7) . ?
C11B C29B 1.572(7) . ?
O11B C37B 1.184(7) . ?
C12B C13B 1.382(7) . ?
O12B C37B 1.338(7) . ?
O12B C48B 1.453(7) . ?
C13B C24B 1.438(7) . ?
C13B C14B 1.475(7) . ?
C14B C15B 1.466(8) . ?
C14B C22B 1.505(7) . ?
C15B C16B 1.451(8) . ?
C16B C21B 1.392(7) . ?
C16B C17B 1.431(7) . ?
C17B C18B 1.381(7) . ?
C18B C19B 1.420(7) . ?
C18B C26B 1.464(7) 2_576 ?
C19B C20B 1.418(7) . ?
C19B C29B 1.493(7) 2_576 ?
C20B C21B 1.431(7) . ?
C20B C9B 1.467(7) 2_576 ?
C21B C32B 1.498(7) 2_576 ?
C22B C23B 1.499(6) . ?
C22B C33B 1.501(6) 2_576 ?
C22B C32B 1.565(7) 2_576 ?
C23B C28B 1.360(7) . ?
C23B C24B 1.437(7) . ?
C24B C25B 1.389(6) . ?
C25B C26B 1.405(7) . ?
C25B C29B 1.487(7) . ?
C26B C27B 1.391(7) . ?
C26B C18B 1.464(7) 2_576 ?
C27B C28B 1.426(6) . ?
C27B C1B 1.485(7) 2_576 ?
C28B C7B 1.465(7) 2_576 ?
C29B C19B 1.493(7) 2_576 ?
C29B C30B 1.522(8) . ?
C30B C36B 1.492(7) . ?
C30B C37B 1.510(8) . ?
C31B C38B 1.509(8) . ?
C31B C39B 1.521(8) . ?
C32B C21B 1.498(7) 2_576 ?
C32B C33B 1.520(7) . ?
C32B C22B 1.566(7) 2_576 ?
C33B C35B 1.499(7) . ?
C33B C22B 1.501(6) 2_576 ?
C33B C34B 1.519(7) . ?
C40B C41B 1.498(5) . ?
C40B H40E 0.9700 . ?
C40B H40F 0.9700 . ?
C41B C42B 1.492(5) . ?
C41B H41E 0.9700 . ?
C41B H41F 0.9700 . ?
C42B C43B 1.501(5) . ?
C42B H42E 0.9700 . ?
C42B H42F 0.9700 . ?
C43B H43G 0.9600 . ?
C43B H43H 0.9600 . ?
C43B H43I 0.9600 . ?
C40D C41D 1.498(5) . ?
C40D H40H 0.9700 . ?
C40D H40I 0.9700 . ?
C41D C42D 1.494(5) . ?
C41D H41H 0.9700 . ?
C41D H41I 0.9700 . ?
C42D C43D 1.498(5) . ?
C42D H42H 0.9700 . ?
C42D H42I 0.9700 . ?
C43D H43J 0.9600 . ?
C43D H43K 0.9600 . ?
C43D H43L 0.9600 . ?
C44B C45B 1.485(5) . ?
C44B H44E 0.9700 . ?
C44B H44G 0.9700 . ?
C45B C46B 1.477(5) . ?
C45B H45E 0.9700 . ?
C45B H45F 0.9700 . ?
C46B C47B 1.509(5) . ?
C46B H46E 0.9700 . ?
C46B H46F 0.9700 . ?
C47B H47G 0.9600 . ?
C47B H47H 0.9600 . ?
C47B H47I 0.9600 . ?
C48B C49B 1.488(5) . ?
C48B H48D 0.9700 . ?
C48B H48E 0.9700 . ?
C49B C50B 1.485(5) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C50B C51B 1.484(5) . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
C51B H51D 0.9600 . ?
C51B H51E 0.9600 . ?
C51B H51F 0.9600 . ?
C52B C53B 1.498(5) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C53B C54B 1.504(5) . ?
C53B H53C 0.9700 . ?
C53B H53D 0.9700 . ?
C54B C55B 1.500(5) . ?
C54B H54C 0.9700 . ?
C54B H54D 0.9700 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C56B C57B 1.491(5) . ?
C56B H56C 0.9700 . ?
C56B H56D 0.9700 . ?
C57B C58B 1.499(5) . ?
C57B H57C 0.9700 . ?
C57B H57D 0.9700 . ?
C58B C59B 1.495(5) . ?
C58B H58C 0.9700 . ?
C58B H58D 0.9700 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
C60B C61B 1.502(5) . ?
C60B H60H 0.9700 . ?
C60B H60I 0.9700 . ?
C61B C62B 1.498(5) . ?
C61B H61H 0.9700 . ?
C61B H61I 0.9700 . ?
C62B C63B 1.495(5) . ?
C62B H62H 0.9700 . ?
C62B H62I 0.9700 . ?
C63B H63J 0.9600 . ?
C63B H63K 0.9600 . ?
C63B H63L 0.9600 . ?
C60D C61D 1.503(5) . ?
C60D H60E 0.9700 . ?
C60D H60F 0.9700 . ?
C61D C62D 1.497(5) . ?
C61D H61E 0.9700 . ?
C61D H61F 0.9700 . ?
C62D C63D 1.498(5) . ?
C62D H62E 0.9700 . ?
C62D H62F 0.9700 . ?
C63D H63G 0.9600 . ?
C63D H63H 0.9600 . ?
C63D H63I 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
C2A C1A C10A 105.9(4) . . ?
C2A C1A C32A 123.8(5) . . ?
C10A C1A C32A 126.0(5) . . ?
C2A C1A C6A 116.3(5) . . ?
C10A C1A C6A 118.0(4) . . ?
C32A C1A C6A 58.9(3) . . ?
C3A C2A C12A 120.4(5) . . ?
C3A C2A C1A 122.9(5) . . ?
C12A C2A C1A 109.2(5) . . ?
C34A O2A C56A 120.1(5) . . ?
C2A C3A C30A 121.5(5) . 2_667 ?
C2A C3A C4A 120.9(5) . . ?
C30A C3A C4A 108.0(5) 2_667 . ?
C5A C4A C22A 120.4(5) . . ?
C5A C4A C3A 120.1(5) . . ?
C22A C4A C3A 108.7(4) . . ?
C33A O4A C60C 123.6(8) . . ?
C33A O4A C60A 108.2(7) . . ?
C4A C5A C19A 119.5(5) . . ?
C4A C5A C6A 122.7(5) . . ?
C19A C5A C6A 110.0(4) . . ?
C5A C6A C7A 104.2(5) . . ?
C5A C6A C32A 123.7(5) . . ?
C7A C6A C32A 127.9(5) . . ?
C5A C6A C1A 116.3(4) . . ?
C7A C6A C1A 118.5(5) . . ?
C32A C6A C1A 59.1(3) . . ?
C38A O6A C44A 116.4(15) . . ?
C38A O6C C44C 111.9(16) . . ?
C8A C7A C18A 119.2(5) . . ?
C8A C7A C6A 119.9(5) . . ?
C18A C7A C6A 108.1(5) . . ?
C37A O7A C40A 119.7(6) . . ?
C7A C8A C15A 121.7(5) . . ?
C7A C8A C9A 123.1(5) . . ?
C15A C8A C9A 109.9(5) . . ?
C24A C9A C10A 118.7(5) 2_667 . ?
C24A C9A C8A 106.1(5) 2_667 . ?
C10A C9A C8A 120.5(6) . . ?
C36A O10A C48A 116.6(5) . . ?
C11A C10A C9A 116.3(5) . . ?
C11A C10A C1A 107.1(5) . . ?
C9A C10A C1A 119.6(5) . . ?
C13A C11A C10A 123.6(5) . . ?
C13A C11A C12A 120.9(5) . . ?
C10A C11A C12A 110.0(5) . . ?
C35A O12A C52A 118.9(5) . . ?
C28A C12A C2A 118.9(5) 2_667 . ?
C28A C12A C11A 121.1(5) 2_667 . ?
C2A C12A C11A 106.3(4) . . ?
C11A C13A C23A 119.2(5) . 2_667 ?
C11A C13A C14A 123.8(5) . . ?
C23A C13A C14A 108.0(5) 2_667 . ?
C20A C14A C13A 105.3(4) 2_667 . ?
C20A C14A C39A 124.3(4) 2_667 . ?
C13A C14A C39A 126.5(4) . . ?
C20A C14A C27A 116.1(4) 2_667 2_667 ?
C13A C14A C27A 117.4(4) . 2_667 ?
C39A C14A C27A 59.2(3) . 2_667 ?
C8A C15A C16A 119.1(5) . . ?
C8A C15A C25A 108.7(5) . 2_667 ?
C16A C15A C25A 121.3(5) . 2_667 ?
C15A C16A C17A 119.9(5) . . ?
C15A C16A C29A 120.7(5) . . ?
C17A C16A C29A 108.1(5) . . ?
C16A C17A C18A 120.0(5) . . ?
C16A C17A C27A 109.1(5) . . ?
C18A C17A C27A 121.1(5) . . ?
C17A C18A C7A 119.4(5) . . ?
C17A C18A C19A 119.7(5) . . ?
C7A C18A C19A 108.5(4) . . ?
C20A C19A C5A 120.1(4) . . ?
C20A C19A C18A 122.1(5) . . ?
C5A C19A C18A 108.3(5) . . ?
C19A C20A C21A 119.3(5) . . ?
C19A C20A C14A 122.4(5) . 2_667 ?
C21A C20A C14A 109.2(5) . 2_667 ?
C22A C21A C20A 120.7(5) . . ?
C22A C21A C23A 120.9(5) . . ?
C20A C21A C23A 109.0(5) . . ?
C21A C22A C4A 119.9(4) . . ?
C21A C22A C31A 122.7(5) . 2_667 ?
C4A C22A C31A 108.8(5) . 2_667 ?
C24A C23A C21A 121.5(5) . . ?
C24A C23A C13A 119.9(5) . 2_667 ?
C21A C23A C13A 107.3(4) . 2_667 ?
C23A C24A C9A 121.3(5) . 2_667 ?
C23A C24A C25A 121.4(5) . . ?
C9A C24A C25A 109.1(5) 2_667 . ?
C24A C25A C15A 104.7(5) . 2_667 ?
C24A C25A C26A 123.3(5) . . ?
C15A C25A C26A 127.8(4) 2_667 . ?
C24A C25A C31A 117.7(4) . 2_667 ?
C15A C25A C31A 116.6(5) 2_667 2_667 ?
C26A C25A C31A 59.6(4) . 2_667 ?
C38A C26A C25A 118.3(5) . . ?
C38A C26A C37A 113.6(5) . . ?
C25A C26A C37A 118.6(5) . . ?
C38A C26A C31A 120.4(5) . 2_667 ?
C25A C26A C31A 61.1(3) . 2_667 ?
C37A C26A C31A 115.2(5) . 2_667 ?
C17A C27A C28A 105.7(4) . . ?
C17A C27A C39A 125.7(4) . 2_667 ?
C28A C27A C39A 124.4(5) . 2_667 ?
C17A C27A C14A 117.9(4) . 2_667 ?
C28A C27A C14A 116.0(4) . 2_667 ?
C39A C27A C14A 59.3(3) 2_667 2_667 ?
C12A C28A C29A 118.6(5) 2_667 . ?
C12A C28A C27A 120.4(5) 2_667 . ?
C29A C28A C27A 107.5(5) . . ?
C30A C29A C28A 121.4(5) . . ?
C30A C29A C16A 121.0(5) . . ?
C28A C29A C16A 109.2(5) . . ?
C29A C30A C3A 118.6(5) . 2_667 ?
C29A C30A C31A 122.1(5) . . ?
C3A C30A C31A 108.1(4) 2_667 . ?
C30A C31A C22A 105.5(4) . 2_667 ?
C30A C31A C26A 127.9(4) . 2_667 ?
C22A C31A C26A 122.8(5) 2_667 2_667 ?
C30A C31A C25A 117.9(4) . 2_667 ?
C22A C31A C25A 115.3(5) 2_667 2_667 ?
C26A C31A C25A 59.3(4) 2_667 2_667 ?
C35A C32A C6A 120.4(5) . . ?
C35A C32A C1A 118.2(5) . . ?
C6A C32A C1A 61.9(3) . . ?
C35A C32A C36A 112.7(5) . . ?
C6A C32A C36A 117.9(5) . . ?
C1A C32A C36A 116.9(4) . . ?
O3A C33A O4A 122.8(6) . . ?
O3A C33A C39A 127.2(5) . . ?
O4A C33A C39A 110.0(5) . . ?
O1A C34A O2A 124.6(6) . . ?
O1A C34A C39A 125.3(6) . . ?
O2A C34A C39A 110.0(5) . . ?
O11A C35A O12A 121.2(6) . . ?
O11A C35A C32A 125.2(6) . . ?
O12A C35A C32A 113.3(6) . . ?
O9A C36A O10A 125.3(6) . . ?
O9A C36A C32A 124.6(6) . . ?
O10A C36A C32A 110.1(5) . . ?
O8A C37A O7A 124.6(7) . . ?
O8A C37A C26A 126.6(7) . . ?
O7A C37A C26A 108.8(7) . . ?
O5A C38A O6A 125.7(10) . . ?
O5A C38A O6C 121.3(10) . . ?
O5A C38A C26A 125.9(6) . . ?
O6A C38A C26A 106.5(10) . . ?
O6C C38A C26A 110.2(10) . . ?
C34A C39A C33A 114.2(4) . . ?
C34A C39A C27A 120.0(5) . 2_667 ?
C33A C39A C27A 116.9(4) . 2_667 ?
C34A C39A C14A 115.0(4) . . ?
C33A C39A C14A 119.4(5) . . ?
C27A C39A C14A 61.5(3) 2_667 . ?
O7A C40A C41A 108.2(6) . . ?
O7A C40A H40A 110.1 . . ?
C41A C40A H40A 110.1 . . ?
O7A C40A H40B 110.1 . . ?
C41A C40A H40B 110.1 . . ?
H40A C40A H40B 108.4 . . ?
C42A C41A C40A 113.1(5) . . ?
C42A C41A H41A 109.0 . . ?
C40A C41A H41A 109.0 . . ?
C42A C41A H41B 109.0 . . ?
C40A C41A H41B 109.0 . . ?
H41A C41A H41B 107.8 . . ?
C41A C42A C43A 115.5(6) . . ?
C41A C42A H42A 108.4 . . ?
C43A C42A H42A 108.4 . . ?
C41A C42A H42B 108.4 . . ?
C43A C42A H42B 108.4 . . ?
H42A C42A H42B 107.5 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C45A C44A O6A 107.8(11) . . ?
C45A C44A H44A 110.1 . . ?
O6A C44A H44A 110.1 . . ?
C45A C44A H44B 110.1 . . ?
O6A C44A H44B 110.1 . . ?
H44A C44A H44B 108.5 . . ?
C46A C45A C44A 111.8(6) . . ?
C46A C45A H45A 109.3 . . ?
C44A C45A H45A 109.3 . . ?
C46A C45A H45B 109.3 . . ?
C44A C45A H45B 109.3 . . ?
H45A C45A H45B 107.9 . . ?
C45A C46A C47A 108.8(7) . . ?
C45A C46A H46A 109.9 . . ?
C47A C46A H46A 109.9 . . ?
C45A C46A H46B 109.9 . . ?
C47A C46A H46B 109.9 . . ?
H46A C46A H46B 108.3 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
O6C C44C C45C 101.5(17) . . ?
O6C C44C H44C 111.5 . . ?
C45C C44C H44C 111.5 . . ?
O6C C44C H44D 111.5 . . ?
C45C C44C H44D 111.5 . . ?
H44C C44C H44D 109.3 . . ?
C47C C46C C45C 110.0(7) . . ?
C47C C46C H46C 109.7 . . ?
C45C C46C H46C 109.7 . . ?
C47C C46C H46D 109.7 . . ?
C45C C46C H46D 109.7 . . ?
H46C C46C H46D 108.2 . . ?
C44C C45C C46C 110.9(7) . . ?
C44C C45C H45C 109.5 . . ?
C46C C45C H45C 109.5 . . ?
C44C C45C H45D 109.5 . . ?
C46C C45C H45D 109.5 . . ?
H45C C45C H45D 108.0 . . ?
C46C C47C H47D 109.5 . . ?
C46C C47C H47E 109.5 . . ?
H47D C47C H47E 109.5 . . ?
C46C C47C H47F 109.5 . . ?
H47D C47C H47F 109.5 . . ?
H47E C47C H47F 109.5 . . ?
O10A C48A C49A 108.2(6) . . ?
O10A C48A H48A 110.1 . . ?
C49A C48A H48A 110.1 . . ?
O10A C48A H48B 110.1 . . ?
C49A C48A H48B 110.1 . . ?
H48A C48A H48B 108.4 . . ?
C50A C49A C48A 112.0(6) . . ?
C50A C49A H49A 109.2 . . ?
C48A C49A H49A 109.2 . . ?
C50A C49A H49B 109.2 . . ?
C48A C49A H49B 109.2 . . ?
H49A C49A H49B 107.9 . . ?
C49A C50A C51A 110.2(7) . . ?
C49A C50A H50A 109.6 . . ?
C51A C50A H50A 109.6 . . ?
C49A C50A H50B 109.6 . . ?
C51A C50A H50B 109.6 . . ?
H50A C50A H50B 108.1 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
O12A C52A C53A 106.3(5) . . ?
O12A C52A H52A 110.5 . . ?
C53A C52A H52A 110.5 . . ?
O12A C52A H52B 110.5 . . ?
C53A C52A H52B 110.5 . . ?
H52A C52A H52B 108.7 . . ?
C52A C53A C54A 110.4(5) . . ?
C52A C53A H53A 109.6 . . ?
C54A C53A H53A 109.6 . . ?
C52A C53A H53B 109.6 . . ?
C54A C53A H53B 109.6 . . ?
H53A C53A H53B 108.1 . . ?
C53A C54A C55A 110.8(6) . . ?
C53A C54A H54A 109.5 . . ?
C55A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C55A C54A H54B 109.5 . . ?
H54A C54A H54B 108.1 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
O2A C56A C57A 110.9(5) . . ?
O2A C56A H56A 109.5 . . ?
C57A C56A H56A 109.5 . . ?
O2A C56A H56B 109.5 . . ?
C57A C56A H56B 109.5 . . ?
H56A C56A H56B 108.0 . . ?
C58A C57A C56A 114.4(5) . . ?
C58A C57A H57A 108.7 . . ?
C56A C57A H57A 108.7 . . ?
C58A C57A H57B 108.7 . . ?
C56A C57A H57B 108.7 . . ?
H57A C57A H57B 107.6 . . ?
C57A C58A C59A 112.6(5) . . ?
C57A C58A H58A 109.1 . . ?
C59A C58A H58A 109.1 . . ?
C57A C58A H58B 109.1 . . ?
C59A C58A H58B 109.1 . . ?
H58A C58A H58B 107.8 . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C61A C60A O4A 97.1(11) . . ?
C61A C60A H60A 112.3 . . ?
O4A C60A H60A 112.3 . . ?
C61A C60A H60B 112.3 . . ?
O4A C60A H60B 112.3 . . ?
H60A C60A H60B 109.9 . . ?
C62A C61A C60A 110.0(7) . . ?
C62A C61A H61A 109.7 . . ?
C60A C61A H61A 109.7 . . ?
C62A C61A H61B 109.7 . . ?
C60A C61A H61B 109.7 . . ?
H61A C61A H61B 108.2 . . ?
C61A C62A C63A 112.0(8) . . ?
C61A C62A H62A 109.2 . . ?
C63A C62A H62A 109.2 . . ?
C61A C62A H62B 109.2 . . ?
C63A C62A H62B 109.2 . . ?
H62A C62A H62B 107.9 . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
O4A C60C C61C 121.7(13) . . ?
O4A C60C H60C 106.9 . . ?
C61C C60C H60C 106.9 . . ?
O4A C60C H60D 106.9 . . ?
C61C C60C H60D 106.9 . . ?
H60C C60C H60D 106.7 . . ?
C60C C61C C62C 110.3(7) . . ?
C60C C61C H61X 109.6 . . ?
C62C C61C H61X 109.6 . . ?
C60C C61C H61Y 109.6 . . ?
C62C C61C H61Y 109.6 . . ?
H61X C61C H61Y 108.1 . . ?
C61C C62C C63C 108.3(7) . . ?
C61C C62C H62C 110.0 . . ?
C63C C62C H62C 110.0 . . ?
C61C C62C H62D 110.0 . . ?
C63C C62C H62D 110.0 . . ?
H62C C62C H62D 108.4 . . ?
C62C C63C H63D 109.5 . . ?
C62C C63C H63E 109.5 . . ?
H63D C63C H63E 109.5 . . ?
C62C C63C H63F 109.5 . . ?
H63D C63C H63F 109.5 . . ?
H63E C63C H63F 109.5 . . ?
C27B C1B C6B 104.5(4) 2_576 . ?
C27B C1B C31B 126.7(5) 2_576 . ?
C6B C1B C31B 126.0(5) . . ?
C27B C1B C2B 115.5(4) 2_576 . ?
C6B C1B C2B 116.8(5) . . ?
C31B C1B C2B 58.7(3) . . ?
C17B C2B C3B 105.9(5) . . ?
C17B C2B C31B 127.2(5) . . ?
C3B C2B C31B 123.4(5) . . ?
C17B C2B C1B 116.8(5) . . ?
C3B C2B C1B 116.5(4) . . ?
C31B C2B C1B 58.3(3) . . ?
C35B O2B C60D 122.9(7) . . ?
C35B O2B C60B 113.6(6) . . ?
C4B C3B C15B 120.3(5) . . ?
C4B C3B C2B 122.7(5) . . ?
C15B C3B C2B 108.3(5) . . ?
C12B C4B C3B 119.7(5) . . ?
C12B C4B C5B 107.4(4) . . ?
C3B C4B C5B 118.9(5) . . ?
C34B O4B C56B 116.6(5) . . ?
C6B C5B C10B 121.6(5) . . ?
C6B C5B C4B 122.5(5) . . ?
C10B C5B C4B 107.8(5) . . ?
C5B C6B C7B 120.3(5) . . ?
C5B C6B C1B 122.1(5) . . ?
C7B C6B C1B 108.7(5) . . ?
C36B O6B C52B 116.3(5) . . ?
C8B C7B C6B 120.1(5) . . ?
C8B C7B C28B 119.9(5) . 2_576 ?
C6B C7B C28B 108.5(4) . 2_576 ?
C7B C8B C9B 118.9(5) . . ?
C7B C8B C32B 123.2(5) . . ?
C9B C8B C32B 109.2(4) . . ?
C39B O8B C44B 117.3(5) . . ?
C10B C9B C8B 121.3(5) . . ?
C10B C9B C20B 119.8(5) . 2_576 ?
C8B C9B C20B 107.5(5) . 2_576 ?
C9B C10B C5B 117.5(5) . . ?
C9B C10B C11B 122.4(5) . . ?
C5B C10B C11B 109.0(4) . . ?
C40B O10B C38B 118.4(10) . . ?
C38B O10B C40D 118.4(9) . . ?
C10B C11B C12B 106.1(4) . . ?
C10B C11B C30B 127.9(4) . . ?
C12B C11B C30B 121.8(5) . . ?
C10B C11B C29B 118.2(4) . . ?
C12B C11B C29B 116.5(4) . . ?
C30B C11B C29B 58.3(3) . . ?
C13B C12B C4B 121.4(4) . . ?
C13B C12B C11B 121.6(5) . . ?
C4B C12B C11B 108.6(4) . . ?
C37B O12B C48B 119.1(6) . . ?
C12B C13B C24B 122.0(4) . . ?
C12B C13B C14B 121.2(5) . . ?
C24B C13B C14B 109.0(4) . . ?
C15B C14B C13B 117.8(5) . . ?
C15B C14B C22B 120.4(5) . . ?
C13B C14B C22B 106.6(4) . . ?
C16B C15B C3B 106.6(5) . . ?
C16B C15B C14B 120.3(5) . . ?
C3B C15B C14B 118.9(5) . . ?
C21B C16B C17B 119.9(5) . . ?
C21B C16B C15B 122.0(5) . . ?
C17B C16B C15B 109.6(5) . . ?
C18B C17B C16B 119.7(5) . . ?
C18B C17B C2B 122.6(5) . . ?
C16B C17B C2B 108.3(5) . . ?
C17B C18B C19B 121.5(5) . . ?
C17B C18B C26B 121.0(5) . 2_576 ?
C19B C18B C26B 107.7(5) . 2_576 ?
C20B C19B C18B 118.7(5) . . ?
C20B C19B C29B 121.0(5) . 2_576 ?
C18B C19B C29B 109.1(5) . 2_576 ?
C19B C20B C21B 119.5(5) . . ?
C19B C20B C9B 122.1(5) . 2_576 ?
C21B C20B C9B 108.6(5) . 2_576 ?
C16B C21B C20B 120.3(5) . . ?
C16B C21B C32B 122.8(5) . 2_576 ?
C20B C21B C32B 108.1(4) . 2_576 ?
C23B C22B C33B 125.2(4) . 2_576 ?
C23B C22B C14B 106.3(4) . . ?
C33B C22B C14B 124.6(4) 2_576 . ?
C23B C22B C32B 115.5(4) . 2_576 ?
C33B C22B C32B 59.4(3) 2_576 2_576 ?
C14B C22B C32B 117.5(4) . 2_576 ?
C28B C23B C24B 120.1(4) . . ?
C28B C23B C22B 123.5(5) . . ?
C24B C23B C22B 107.9(4) . . ?
C25B C24B C23B 118.3(5) . . ?
C25B C24B C13B 121.4(4) . . ?
C23B C24B C13B 109.6(4) . . ?
C24B C25B C26B 120.9(5) . . ?
C24B C25B C29B 121.5(5) . . ?
C26B C25B C29B 109.1(4) . . ?
C27B C26B C25B 120.7(4) . . ?
C27B C26B C18B 120.9(5) . 2_576 ?
C25B C26B C18B 109.0(4) . 2_576 ?
C26B C27B C28B 118.0(5) . . ?
C26B C27B C1B 122.7(4) . 2_576 ?
C28B C27B C1B 109.2(4) . 2_576 ?
C23B C28B C27B 121.6(5) . . ?
C23B C28B C7B 120.8(4) . 2_576 ?
C27B C28B C7B 107.9(5) . 2_576 ?
C25B C29B C19B 104.2(5) . 2_576 ?
C25B C29B C30B 124.0(5) . . ?
C19B C29B C30B 128.3(4) 2_576 . ?
C25B C29B C11B 116.2(4) . . ?
C19B C29B C11B 116.2(4) 2_576 . ?
C30B C29B C11B 60.1(3) . . ?
C36B C30B C37B 115.7(5) . . ?
C36B C30B C29B 117.1(5) . . ?
C37B C30B C29B 117.2(5) . . ?
C36B C30B C11B 118.6(5) . . ?
C37B C30B C11B 115.9(4) . . ?
C29B C30B C11B 61.5(3) . . ?
C38B C31B C1B 117.7(5) . . ?
C38B C31B C2B 120.6(5) . . ?
C1B C31B C2B 63.0(3) . . ?
C38B C31B C39B 113.7(5) . . ?
C1B C31B C39B 116.9(4) . . ?
C2B C31B C39B 115.9(5) . . ?
C8B C32B C21B 105.3(4) . 2_576 ?
C8B C32B C33B 124.1(4) . . ?
C21B C32B C33B 127.4(4) 2_576 . ?
C8B C32B C22B 116.4(4) . 2_576 ?
C21B C32B C22B 116.5(4) 2_576 2_576 ?
C33B C32B C22B 58.2(3) . 2_576 ?
C35B C33B C22B 117.7(4) . 2_576 ?
C35B C33B C34B 112.3(4) . . ?
C22B C33B C34B 120.0(4) 2_576 . ?
C35B C33B C32B 120.3(5) . . ?
C22B C33B C32B 62.4(3) 2_576 . ?
C34B C33B C32B 115.9(5) . . ?
O3B C34B O4B 126.4(5) . . ?
O3B C34B C33B 125.8(5) . . ?
O4B C34B C33B 107.8(5) . . ?
O1B C35B O2B 124.6(6) . . ?
O1B C35B C33B 127.6(6) . . ?
O2B C35B C33B 107.8(5) . . ?
O5B C36B O6B 125.3(5) . . ?
O5B C36B C30B 126.4(6) . . ?
O6B C36B C30B 108.3(6) . . ?
O11B C37B O12B 124.9(6) . . ?
O11B C37B C30B 126.5(7) . . ?
O12B C37B C30B 108.6(6) . . ?
O9B C38B O10B 123.2(6) . . ?
O9B C38B C31B 124.8(5) . . ?
O10B C38B C31B 112.0(6) . . ?
O7B C39B O8B 125.0(6) . . ?
O7B C39B C31B 126.3(6) . . ?
O8B C39B C31B 108.7(5) . . ?
O10B C40B C41B 120.5(16) . . ?
O10B C40B H40E 107.2 . . ?
C41B C40B H40E 107.2 . . ?
O10B C40B H40F 107.2 . . ?
C41B C40B H40F 107.2 . . ?
H40E C40B H40F 106.8 . . ?
C42B C41B C40B 111.0(7) . . ?
C42B C41B H41E 109.4 . . ?
C40B C41B H41E 109.4 . . ?
C42B C41B H41F 109.4 . . ?
C40B C41B H41F 109.4 . . ?
H41E C41B H41F 108.0 . . ?
C41B C42B C43B 111.1(7) . . ?
C41B C42B H42E 109.4 . . ?
C43B C42B H42E 109.4 . . ?
C41B C42B H42F 109.4 . . ?
C43B C42B H42F 109.4 . . ?
H42E C42B H42F 108.0 . . ?
C42B C43B H43G 109.5 . . ?
C42B C43B H43H 109.5 . . ?
H43G C43B H43H 109.5 . . ?
C42B C43B H43I 109.5 . . ?
H43G C43B H43I 109.5 . . ?
H43H C43B H43I 109.5 . . ?
C41D C40D O10B 96.9(10) . . ?
C41D C40D H40H 112.4 . . ?
O10B C40D H40H 112.4 . . ?
C41D C40D H40I 112.4 . . ?
O10B C40D H40I 112.4 . . ?
H40H C40D H40I 109.9 . . ?
C42D C41D C40D 111.9(7) . . ?
C42D C41D H41H 109.2 . . ?
C40D C41D H41H 109.2 . . ?
C42D C41D H41I 109.2 . . ?
C40D C41D H41I 109.2 . . ?
H41H C41D H41I 107.9 . . ?
C41D C42D C43D 111.1(8) . . ?
C41D C42D H42H 109.4 . . ?
C43D C42D H42H 109.4 . . ?
C41D C42D H42I 109.4 . . ?
C43D C42D H42I 109.4 . . ?
H42H C42D H42I 108.0 . . ?
C42D C43D H43J 109.5 . . ?
C42D C43D H43K 109.5 . . ?
H43J C43D H43K 109.5 . . ?
C42D C43D H43L 109.5 . . ?
H43J C43D H43L 109.5 . . ?
H43K C43D H43L 109.5 . . ?
O8B C44B C45B 110.5(6) . . ?
O8B C44B H44E 109.6 . . ?
C45B C44B H44E 109.6 . . ?
O8B C44B H44G 109.6 . . ?
C45B C44B H44G 109.6 . . ?
H44E C44B H44G 108.1 . . ?
C46B C45B C44B 117.1(6) . . ?
C46B C45B H45E 108.0 . . ?
C44B C45B H45E 108.0 . . ?
C46B C45B H45F 108.0 . . ?
C44B C45B H45F 108.0 . . ?
H45E C45B H45F 107.3 . . ?
C45B C46B C47B 111.0(6) . . ?
C45B C46B H46E 109.4 . . ?
C47B C46B H46E 109.4 . . ?
C45B C46B H46F 109.4 . . ?
C47B C46B H46F 109.4 . . ?
H46E C46B H46F 108.0 . . ?
C46B C47B H47G 109.5 . . ?
C46B C47B H47H 109.5 . . ?
H47G C47B H47H 109.5 . . ?
C46B C47B H47I 109.5 . . ?
H47G C47B H47I 109.5 . . ?
H47H C47B H47I 109.5 . . ?
O12B C48B C49B 109.6(6) . . ?
O12B C48B H48D 109.8 . . ?
C49B C48B H48D 109.8 . . ?
O12B C48B H48E 109.8 . . ?
C49B C48B H48E 109.8 . . ?
H48D C48B H48E 108.2 . . ?
C50B C49B C48B 116.9(7) . . ?
C50B C49B H49C 108.1 . . ?
C48B C49B H49C 108.1 . . ?
C50B C49B H49D 108.1 . . ?
C48B C49B H49D 108.1 . . ?
H49C C49B H49D 107.3 . . ?
C51B C50B C49B 114.7(7) . . ?
C51B C50B H50C 108.6 . . ?
C49B C50B H50C 108.6 . . ?
C51B C50B H50D 108.6 . . ?
C49B C50B H50D 108.6 . . ?
H50C C50B H50D 107.6 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
O6B C52B C53B 107.3(5) . . ?
O6B C52B H52C 110.2 . . ?
C53B C52B H52C 110.2 . . ?
O6B C52B H52D 110.2 . . ?
C53B C52B H52D 110.2 . . ?
H52C C52B H52D 108.5 . . ?
C52B C53B C54B 111.2(6) . . ?
C52B C53B H53C 109.4 . . ?
C54B C53B H53C 109.4 . . ?
C52B C53B H53D 109.4 . . ?
C54B C53B H53D 109.4 . . ?
H53C C53B H53D 108.0 . . ?
C55B C54B C53B 109.7(7) . . ?
C55B C54B H54C 109.7 . . ?
C53B C54B H54C 109.7 . . ?
C55B C54B H54D 109.7 . . ?
C53B C54B H54D 109.7 . . ?
H54C C54B H54D 108.2 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
O4B C56B C57B 108.0(5) . . ?
O4B C56B H56C 110.1 . . ?
C57B C56B H56C 110.1 . . ?
O4B C56B H56D 110.1 . . ?
C57B C56B H56D 110.1 . . ?
H56C C56B H56D 108.4 . . ?
C56B C57B C58B 111.5(5) . . ?
C56B C57B H57C 109.3 . . ?
C58B C57B H57C 109.3 . . ?
C56B C57B H57D 109.3 . . ?
C58B C57B H57D 109.3 . . ?
H57C C57B H57D 108.0 . . ?
C59B C58B C57B 110.1(6) . . ?
C59B C58B H58C 109.6 . . ?
C57B C58B H58C 109.6 . . ?
C59B C58B H58D 109.6 . . ?
C57B C58B H58D 109.6 . . ?
H58C C58B H58D 108.2 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
O2B C60B C61B 103.4(10) . . ?
O2B C60B H60H 111.1 . . ?
C61B C60B H60H 111.1 . . ?
O2B C60B H60I 111.1 . . ?
C61B C60B H60I 111.1 . . ?
H60H C60B H60I 109.0 . . ?
C62B C61B C60B 110.9(7) . . ?
C62B C61B H61H 109.5 . . ?
C60B C61B H61H 109.5 . . ?
C62B C61B H61I 109.5 . . ?
C60B C61B H61I 109.5 . . ?
H61H C61B H61I 108.0 . . ?
C63B C62B C61B 110.5(7) . . ?
C63B C62B H62H 109.6 . . ?
C61B C62B H62H 109.6 . . ?
C63B C62B H62I 109.6 . . ?
C61B C62B H62I 109.6 . . ?
H62H C62B H62I 108.1 . . ?
C62B C63B H63J 109.5 . . ?
C62B C63B H63K 109.5 . . ?
H63J C63B H63K 109.5 . . ?
C62B C63B H63L 109.5 . . ?
H63J C63B H63L 109.5 . . ?
H63K C63B H63L 109.5 . . ?
O2B C60D C61D 103.9(12) . . ?
O2B C60D H60E 111.0 . . ?
C61D C60D H60E 111.0 . . ?
O2B C60D H60F 111.0 . . ?
C61D C60D H60F 111.0 . . ?
H60E C60D H60F 109.0 . . ?
C62D C61D C60D 110.2(7) . . ?
C62D C61D H61E 109.6 . . ?
C60D C61D H61E 109.6 . . ?
C62D C61D H61F 109.6 . . ?
C60D C61D H61F 109.6 . . ?
H61E C61D H61F 108.1 . . ?
C61D C62D C63D 110.8(8) . . ?
C61D C62D H62E 109.5 . . ?
C63D C62D H62E 109.5 . . ?
C61D C62D H62F 109.5 . . ?
C63D C62D H62F 109.5 . . ?
H62E C62D H62F 108.1 . . ?
C62D C63D H63G 109.5 . . ?
C62D C63D H63H 109.5 . . ?
H63G C63D H63H 109.5 . . ?
C62D C63D H63I 109.5 . . ?
H63G C63D H63I 109.5 . . ?
H63H C63D H63I 109.5 . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.063


