# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_YOBA
_database_code_depnum_ccdc_archive 'CCDC 2240527'
loop_
_audit_author_name
_audit_author_address
'Erik Svensson Grape'
;Stockholm University
Sweden
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C292 H188 N4 O113 Y16'
_chemical_formula_weight         6983.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'

_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'
'-y+1/2, x, z+3/4'
'y+1/2, -x, z+3/4'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1, x+1/2, z+5/4'
'y+1, -x+1/2, z+5/4'
'-x+1/2, -y+1/2, z+1/2'

_cell_length_a                   28.1762(6)
_cell_length_b                   28.1762(6)
_cell_length_c                   39.8472(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31634.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9633
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      68.98

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             13984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.479
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
'Sheldrick, G. M. (1996). SADABS. University of GÃ?ttingen, Germany.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48770
_diffrn_reflns_av_unetI/netI     0.1237
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         65.038
_diffrn_reflns_theta_full        65.038
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             21077
_reflns_number_gt                15557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.969

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.

 Restraints were mainly applied in order to achieve more reasonable thermal
 parameters for some of the aromatic rings of the OBA molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.008(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21077
_refine_ls_number_parameters     1919
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

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
Y4 Y 0.99939(4) 0.06480(4) 0.52865(2) 0.0207(2) Uani 1 1 d . . . . .
Y1 Y 1.00878(4) 0.43408(4) 0.71098(2) 0.0204(2) Uani 1 1 d . . . . .
Y6 Y 0.69826(4) 1.03839(4) 0.34208(2) 0.0263(3) Uani 1 1 d . . . . .
Y5 Y 0.51410(4) 0.18343(4) 0.14129(2) 0.0236(3) Uani 1 1 d . . . . .
Y8 Y 0.56858(4) 0.50295(4) 0.46643(2) 0.0226(3) Uani 1 1 d . . . . .
Y3 Y 0.67434(4) 0.51178(4) 0.38303(3) 0.0274(3) Uani 1 1 d . . . . .
Y7 Y 0.49368(4) 1.43262(4) 0.53166(2) 0.0228(2) Uani 1 1 d . . . . .
Y2 Y 0.80004(4) 0.49620(4) 0.33089(2) 0.0262(3) Uani 1 1 d . . . . .
O6 O 1.0019(3) 0.4510(3) 0.76833(16) 0.0152(18) Uani 1 1 d . . . . .
O56 O 0.0788(3) 1.4341(4) 0.6794(2) 0.040(3) Uani 1 1 d . . . . .
O48 O 0.5677(3) 1.0738(3) 0.3059(2) 0.042(3) Uani 1 1 d . . . . .
O7 O 0.9705(4) 0.4494(3) 0.66138(19) 0.035(2) Uani 1 1 d . . . . .
O22 O 0.9430(4) 0.5492(4) 0.3317(2) 0.047(3) Uani 1 1 d . . . . .
O53 O 0.3667(3) 1.4686(3) 0.4979(2) 0.037(2) Uani 1 1 d . . . . .
O38 O 0.6447(4) 0.5825(3) 0.3999(2) 0.045(3) Uani 1 1 d . . . . .
O20 O 0.9965(3) 0.7328(3) 0.58607(19) 0.036(2) Uani 1 1 d . . . . .
O40 O 0.5914(3) 0.9570(3) 0.3244(2) 0.039(2) Uani 1 1 d . . . . .
O12 O 0.9752(4) 0.1377(3) 0.5154(2) 0.043(3) Uani 1 1 d . . . . .
O33 O 0.5968(3) 0.4947(3) 0.37509(19) 0.033(2) Uani 1 1 d . . . . .
O29 O 0.5223(4) 0.2694(3) 0.1487(2) 0.043(3) Uani 1 1 d . . . . .
O50 O 0.5303(4) 1.2848(4) 0.5273(2) 0.053(3) Uani 1 1 d . . . . .
O55 O 0.0404(3) 1.3747(4) 0.6564(2) 0.044(3) Uani 1 1 d . . . . .
O13 O 0.9568(4) 0.2083(3) 0.5353(2) 0.047(3) Uani 1 1 d . . . . .
O1 O 1.2670(4) 0.0631(4) 0.8029(2) 0.049(3) Uani 1 1 d . . . . .
O37 O 0.5867(3) 0.5711(3) 0.43616(19) 0.030(2) Uani 1 1 d . . . . .
O32 O 0.5470(3) 0.4716(4) 0.41559(18) 0.036(2) Uani 1 1 d . . . . .
O46 O 0.6505(3) 1.4746(3) 0.4337(2) 0.035(2) Uani 1 1 d . . . . .
O17 O 0.9934(3) 0.0480(3) 0.47110(16) 0.0198(19) Uani 1 1 d . . . . .
O35 O 0.5002(3) 0.5482(3) 0.47409(18) 0.024(2) Uani 1 1 d . . . . .
O8 O 0.9443(3) 0.3844(3) 0.6358(2) 0.035(2) Uani 1 1 d . . . . .
O4 O 1.0962(3) 0.4311(3) 0.7537(2) 0.035(2) Uani 1 1 d . . . . .
O5 O 1.0510(4) 0.3707(3) 0.7379(2) 0.038(2) Uani 1 1 d . . . . .
O25 O 0.5522(3) 0.1162(3) 0.2221(2) 0.032(2) Uani 1 1 d . . . . .
O45 O 0.6120(3) 1.4320(3) 0.4722(2) 0.036(2) Uani 1 1 d . . . . .
O36 O 0.5468(3) 0.4944(3) 0.52340(17) 0.0227(19) Uani 1 1 d . . . . .
O16 O 0.8457(4) 0.4320(4) 0.3346(3) 0.050(3) Uani 1 1 d . . . . .
O28 O 0.7394(4) 0.4503(4) 0.3432(3) 0.056(3) Uani 1 1 d . . . . .
O30 O 0.5421(5) 0.3416(4) 0.1447(2) 0.065(4) Uani 1 1 d . . . . .
O42 O 0.7300(4) 1.1111(4) 0.3514(3) 0.060(3) Uani 1 1 d . . . . .
O31 O 0.4736(4) 0.3423(5) 0.2974(2) 0.077(4) Uani 1 1 d . . . . .
C87 C 0.5846(6) 0.7170(5) 0.4547(3) 0.046(4) Uani 1 1 d . . . . .
H87 H 0.573069 0.730081 0.474524 0.055 Uiso 1 1 calc R U . . .
O41 O 0.6621(4) 0.9656(3) 0.3453(2) 0.043(3) Uani 1 1 d . . . . .
O43 O 0.7949(4) 1.0878(4) 0.3750(3) 0.051(3) Uani 1 1 d . . . . .
O10 O 0.8083(4) 0.4971(4) 0.3876(2) 0.047(3) Uani 1 1 d . . . . .
O11 O 0.7413(4) 0.5141(4) 0.4156(2) 0.049(3) Uani 1 1 d . . . . .
O23 O 0.8660(4) 0.5410(3) 0.3307(2) 0.043(3) Uani 1 1 d . . . . .
O18 O 1.000000 0.000000 0.5787(3) 0.050(4) Uani 1 2 d S T P . .
O57 O 0.6577(4) 0.5293(4) 0.3264(2) 0.052(3) Uani 1 1 d . . . . .
O19 O 0.9910(4) 0.6562(4) 0.5867(2) 0.049(3) Uani 1 1 d . . . . .
O34 O 0.4416(4) 0.2177(4) 0.1531(3) 0.055(3) Uani 1 1 d . . . . .
C112 C 0.6127(6) 1.1694(5) 0.3567(3) 0.041(4) Uani 1 1 d . . . . .
H112 H 0.639642 1.154369 0.364927 0.049 Uiso 1 1 calc R U . . .
O27 O 0.6723(4) 0.4324(4) 0.3660(3) 0.060(3) Uani 1 1 d . . . . .
O52 O 0.4183(3) 1.4134(3) 0.51257(19) 0.034(2) Uani 1 1 d . . . . .
O15 O 0.9197(4) 0.4424(3) 0.3165(2) 0.044(3) Uani 1 1 d . . . . .
O47 O 0.6351(4) 1.0813(4) 0.3320(2) 0.045(3) Uani 1 1 d . . . . .
O51 O 0.5139(4) 1.3592(4) 0.5146(3) 0.058(3) Uani 1 1 d . . . . .
O24 O 0.5398(4) 0.1835(3) 0.1949(2) 0.037(2) Uani 1 1 d . . . . .
O21 O 0.8918(4) 0.6971(4) 0.4461(2) 0.063(4) Uani 1 1 d . . . . .
O2 O 1.2392(4) 0.0533(3) 0.8540(2) 0.038(2) Uani 1 1 d . . . . .
C111 C 0.5838(5) 1.1464(5) 0.3332(3) 0.032(3) Uani 1 1 d . . . . .
C14 C 1.0857(5) 0.3883(5) 0.7532(3) 0.030(3) Uani 1 1 d . . . . .
C25 C 0.8126(6) 0.5150(7) 0.4455(3) 0.056(4) Uani 1 1 d D U . . .
O39 O 0.5911(4) 0.7948(3) 0.4350(2) 0.057(3) Uani 1 1 d . . . . .
C10 C 1.1608(5) 0.3717(5) 0.7843(3) 0.037(3) Uani 1 1 d . U . . .
H10 H 1.170163 0.402766 0.780052 0.044 Uiso 1 1 calc R U . . .
C68 C 0.5255(5) 0.3089(5) 0.1618(3) 0.033(3) Uani 1 1 d . . . . .
C54 C 0.5621(4) 0.1573(5) 0.2162(3) 0.026(3) Uani 1 1 d . . . . .
N1 N 0.6188(6) 0.5350(6) 0.2761(3) 0.068(4) Uani 1 1 d . U . . .
C126 C 0.3465(4) 1.3623(5) 0.5452(3) 0.028(3) Uani 1 1 d . . . . .
H126 H 0.373116 1.345362 0.538371 0.033 Uiso 1 1 calc R U . . .
C102 C 0.7396(5) 1.2031(5) 0.3803(4) 0.043(4) Uani 1 1 d . . . . .
H102 H 0.716899 1.199832 0.363502 0.052 Uiso 1 1 calc R U . . .
C127 C 0.3141(5) 1.3403(5) 0.5649(3) 0.040(4) Uani 1 1 d . . . . .
H127 H 0.317880 1.308602 0.570920 0.048 Uiso 1 1 calc R U . . .
C134 C 0.1206(5) 1.3883(5) 0.6397(3) 0.032(3) Uani 1 1 d . . . . .
C86 C 0.5968(5) 0.7464(5) 0.4286(3) 0.034(3) Uani 1 1 d . . . . .
O26 O 0.7124(4) 0.2394(4) 0.2901(3) 0.074(4) Uani 1 1 d . . . . .
C97 C 0.7704(5) 1.1651(5) 0.3869(3) 0.033(3) Uani 1 1 d . . . . .
C4 C 1.2183(6) 0.2009(6) 0.8594(4) 0.049(4) Uani 1 1 d . . . . .
H4 H 1.218127 0.217221 0.879636 0.058 Uiso 1 1 calc R U . . .
C75 C 0.4964(6) 0.3738(6) 0.3176(4) 0.052(5) Uani 1 1 d . . . . .
O49 O 0.5475(5) 1.2801(4) 0.3673(2) 0.074(4) Uani 1 1 d . . . . .
C123 C 0.5246(5) 1.3176(6) 0.5062(3) 0.037(4) Uani 1 1 d . . . . .
C116 C 0.5440(5) 1.1685(5) 0.3211(3) 0.039(4) Uani 1 1 d . . . . .
H116 H 0.524847 1.153682 0.305171 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9492(5) 0.4283(5) 0.6372(3) 0.028(3) Uani 1 1 d . . . . .
O3 O 1.2040(5) 0.2728(4) 0.8323(3) 0.076(4) Uani 1 1 d . . . . .
C56 C 0.6315(5) 0.1537(5) 0.2543(3) 0.033(3) Uani 1 1 d . U . . .
H56 H 0.627625 0.120902 0.254463 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9626(5) 0.1807(5) 0.5115(3) 0.035(3) Uani 1 1 d . . . . .
C114 C 0.5597(7) 1.2344(5) 0.3561(3) 0.050(5) Uani 1 1 d . . . . .
C66 C 0.6709(6) 0.2985(6) 0.3238(4) 0.052(4) Uani 1 1 d . . . . .
H66 H 0.645258 0.278153 0.326661 0.062 Uiso 1 1 calc R U . . .
C121 C 0.5284(5) 1.2610(5) 0.4582(3) 0.042(4) Uani 1 1 d . . . . .
H121 H 0.520469 1.236922 0.473118 0.051 Uiso 1 1 calc R U . . .
C60 C 0.6059(6) 0.2298(5) 0.2362(3) 0.044(3) Uani 1 1 d . U . . .
H60 H 0.584974 0.248977 0.224220 0.053 Uiso 1 1 calc R U . . .
C666 C 0.9026(6) 0.5595(5) 0.3431(3) 0.037(4) Uani 1 1 d . . . . .
C92 C 0.6157(5) 0.9056(5) 0.3678(3) 0.031(3) Uani 1 1 d . . . . .
C7 C 1.2217(6) 0.1522(5) 0.7982(4) 0.045(4) Uani 1 1 d . . . . .
H7 H 1.223218 0.136043 0.777836 0.054 Uiso 1 1 calc R U . . .
C135 C 0.1186(6) 1.3638(6) 0.6103(3) 0.053(4) Uani 1 1 d . U . . .
H135 H 0.089386 1.356322 0.600784 0.063 Uiso 1 1 calc R U . . .
C78 C 0.5388(5) 0.4377(5) 0.3616(3) 0.029(3) Uani 1 1 d . . . . .
C69 C 0.5116(5) 0.3175(5) 0.1973(3) 0.035(3) Uani 1 1 d . . . . .
C63 C 0.7479(6) 0.3572(5) 0.3162(4) 0.046(4) Uani 1 1 d . . . . .
H63 H 0.774061 0.377152 0.314163 0.055 Uiso 1 1 calc R U . . .
C3 C 1.2270(5) 0.1525(5) 0.8582(4) 0.040(4) Uani 1 1 d . . . . .
H3 H 1.231558 0.136086 0.878144 0.048 Uiso 1 1 calc R U . . .
C124 C 0.3773(5) 1.4318(5) 0.5138(3) 0.030(3) Uani 1 1 d . . . . .
O44 O 0.7796(5) 1.2897(4) 0.4427(4) 0.090(5) Uani 1 1 d . . . . .
C95 C 0.6226(5) 0.9460(5) 0.3438(3) 0.035(3) Uani 1 1 d . . . . .
C76 C 0.4708(5) 0.3931(6) 0.3436(3) 0.048(4) Uani 1 1 d . . . . .
H76 H 0.438842 0.385515 0.345913 0.057 Uiso 1 1 calc R U . . .
C136 C 0.1614(6) 1.3496(6) 0.5941(4) 0.059(4) Uani 1 1 d . U . . .
H136 H 0.160323 1.333327 0.573764 0.071 Uiso 1 1 calc R U . . .
C122 C 0.5341(6) 1.2511(5) 0.4247(4) 0.049(4) Uani 1 1 d . . . . .
H122 H 0.530211 1.220114 0.417129 0.059 Uiso 1 1 calc R U . . .
C106 C 0.6818(5) 1.3971(5) 0.4491(3) 0.040(4) Uani 1 1 d . . . . .
C117 C 0.5456(6) 1.2864(5) 0.4020(3) 0.047(4) Uani 1 1 d . . . . .
C81 C 0.5620(5) 0.4702(5) 0.3860(3) 0.029(3) Uani 1 1 d . . . . .
C52 C 0.8579(6) 0.6120(6) 0.3820(4) 0.051(4) Uani 1 1 d . . . . .
H52 H 0.829991 0.601577 0.371970 0.061 Uiso 1 1 calc R U . . .
C119 C 0.5452(5) 1.3431(5) 0.4460(3) 0.038(4) Uani 1 1 d . . . . .
H119 H 0.548206 1.374420 0.452963 0.046 Uiso 1 1 calc R U . . .
C131 C 0.2031(6) 1.3599(6) 0.6083(4) 0.053(4) Uani 1 1 d . U . . .
O54 O 0.2448(4) 1.3399(4) 0.5966(4) 0.082(4) Uani 1 1 d . U . . .
C98 C 0.8042(6) 1.1723(5) 0.4117(4) 0.043(4) Uani 1 1 d . . . . .
H98 H 0.826362 1.148537 0.415768 0.052 Uiso 1 1 calc R U . . .
C115 C 0.5327(6) 1.2137(6) 0.3331(3) 0.052(5) Uani 1 1 d . . . . .
H115 H 0.506024 1.229325 0.324877 0.062 Uiso 1 1 calc R U . . .
C12 C 1.1041(5) 0.3105(5) 0.7794(4) 0.042(3) Uani 1 1 d . U . . .
H12 H 1.075933 0.298942 0.770435 0.051 Uiso 1 1 calc R U . . .
C137 C 0.0764(5) 1.3995(6) 0.6592(3) 0.039(4) Uani 1 1 d . . . . .
C41 C 0.9842(5) 0.6949(5) 0.5715(3) 0.031(3) Uani 1 1 d . . . . .
C94 C 0.5729(6) 0.8345(6) 0.3827(4) 0.056(5) Uani 1 1 d . . . . .
H94 H 0.549055 0.812454 0.378378 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9241(7) 0.2815(6) 0.3668(4) 0.059(4) Uani 1 1 d . U . . .
C89 C 0.6012(6) 0.8302(5) 0.4108(3) 0.038(4) Uani 1 1 d . . . . .
C110 C 0.5964(5) 1.0970(5) 0.3224(3) 0.028(3) Uani 1 1 d . . . . .
C24 C 0.7925(8) 0.5217(8) 0.4750(4) 0.079(5) Uani 1 1 d D U . . .
H24 H 0.759553 0.521353 0.476792 0.095 Uiso 1 1 calc R U . . .
C101 C 0.7420(6) 1.2443(6) 0.3977(5) 0.061(5) Uani 1 1 d . . . . .
H101 H 0.722049 1.269427 0.392169 0.073 Uiso 1 1 calc R U . . .
C80 C 0.5429(6) 0.3853(6) 0.3130(4) 0.053(5) Uani 1 1 d . . . . .
H80 H 0.560538 0.371404 0.295895 0.063 Uiso 1 1 calc R U . . .
C171 C 0.9527(8) 0.1650(6) 0.4496(3) 0.076(5) Uani 1 1 d . U . . .
H171 H 0.957383 0.132956 0.454183 0.091 Uiso 1 1 calc R U . . .
C1 C 1.2447(5) 0.0779(5) 0.8279(3) 0.035(3) Uani 1 1 d . . . . .
C128 C 0.2745(6) 1.3665(5) 0.5760(4) 0.051(4) Uani 1 1 d . U . . .
C47 C 0.9514(7) 0.6543(6) 0.5215(3) 0.060(5) Uani 1 1 d . . . . .
H47 H 0.961201 0.625747 0.531044 0.072 Uiso 1 1 calc R U . . .
C90 C 0.6336(7) 0.8630(6) 0.4183(4) 0.057(5) Uani 1 1 d . . . . .
H90 H 0.650422 0.861341 0.438326 0.069 Uiso 1 1 calc R U . . .
C8 C 1.1755(6) 0.2977(5) 0.8109(4) 0.046(4) Uani 1 1 d . U . . .
C99 C 0.8062(6) 1.2133(5) 0.4305(4) 0.049(4) Uani 1 1 d . . . . .
H99 H 0.828540 1.216863 0.447482 0.059 Uiso 1 1 calc R U . . .
C31 C 0.9426(8) 0.2580(6) 0.4354(4) 0.076(5) Uani 1 1 d . U . . .
H31 H 0.939497 0.290125 0.430647 0.091 Uiso 1 1 calc R U . . .
C46 C 0.9283(8) 0.6527(6) 0.4914(4) 0.071(6) Uani 1 1 d . . . . .
H46 H 0.920989 0.623641 0.481617 0.085 Uiso 1 1 calc R U . . .
C129 C 0.2683(5) 1.4127(5) 0.5669(4) 0.046(4) Uani 1 1 d . . . . .
H129 H 0.242287 1.430293 0.574080 0.055 Uiso 1 1 calc R U . . .
C118 C 0.5511(6) 1.3328(5) 0.4129(3) 0.044(4) Uani 1 1 d . . . . .
H118 H 0.558762 1.356663 0.397674 0.053 Uiso 1 1 calc R U . . .
C32 C 0.9417(7) 0.2257(5) 0.4102(3) 0.052(5) Uani 1 1 d . . . . .
C51 C 0.8997(5) 0.5943(5) 0.3708(3) 0.035(4) Uani 1 1 d . . . . .
C133 C 0.1634(6) 1.4018(7) 0.6534(4) 0.059(4) Uani 1 1 d . U . . .
H133 H 0.164633 1.420704 0.672476 0.070 Uiso 1 1 calc R U . . .
C77 C 0.4914(5) 0.4233(5) 0.3658(3) 0.034(4) Uani 1 1 d . . . . .
H77 H 0.474069 0.434477 0.384043 0.041 Uiso 1 1 calc R U . . .
C57 C 0.6689(5) 0.1735(5) 0.2726(3) 0.037(3) Uani 1 1 d . U . . .
H57 H 0.690093 0.154344 0.284297 0.045 Uiso 1 1 calc R U . . .
C70 C 0.4915(6) 0.2828(6) 0.2179(4) 0.052(4) Uani 1 1 d . . . . .
H70 H 0.484789 0.253060 0.208944 0.063 Uiso 1 1 calc R U . . .
C91 C 0.6415(5) 0.8985(5) 0.3964(3) 0.044(4) Uani 1 1 d . . . . .
H91 H 0.666190 0.919417 0.400941 0.053 Uiso 1 1 calc R U . . .
C16 C 0.9323(6) 0.4577(6) 0.6084(3) 0.044(4) Uani 1 1 d . . . . .
C44 C 0.9248(6) 0.7361(5) 0.4920(3) 0.048(4) Uani 1 1 d . . . . .
H44 H 0.916317 0.764547 0.481855 0.057 Uiso 1 1 calc R U . . .
C71 C 0.4817(6) 0.2915(6) 0.2506(3) 0.056(5) Uani 1 1 d . . . . .
H71 H 0.471230 0.267050 0.264360 0.067 Uiso 1 1 calc R U . . .
C2 C 1.2292(5) 0.1280(5) 0.8281(3) 0.036(3) Uani 1 1 d . . . . .
C49 C 0.9389(6) 0.6447(7) 0.4124(4) 0.064(6) Uani 1 1 d . . . . .
H49 H 0.966449 0.655276 0.422845 0.077 Uiso 1 1 calc R U . . .
N2 N 0.3653(5) 0.2364(5) 0.1640(4) 0.062(4) Uani 1 1 d . . . . .
C40 C 0.8873(6) 0.4176(5) 0.3304(3) 0.037(4) Uani 1 1 d . . . . .
C108 C 0.7045(8) 1.3160(6) 0.4589(6) 0.091(7) Uani 1 1 d . . . . .
H108 H 0.698024 1.285774 0.467094 0.109 Uiso 1 1 calc R U . . .
C138 C 0.6213(6) 0.5281(6) 0.3081(4) 0.060(5) Uani 1 1 d . . . . .
H138 H 0.592818 0.521416 0.318847 0.072 Uiso 1 1 calc R U . . .
C36 C 0.9462(7) 0.3532(7) 0.3388(5) 0.086(8) Uani 1 1 d . . . . .
H36 H 0.969292 0.370888 0.327709 0.103 Uiso 1 1 calc R U . . .
C23 C 0.8211(8) 0.5295(8) 0.5047(4) 0.078(5) Uani 1 1 d D U . . .
H23 H 0.806592 0.533686 0.525437 0.093 Uiso 1 1 calc R U . . .
C22 C 0.8670(8) 0.5307(7) 0.5021(4) 0.077(4) Uani 1 1 d D U . . .
C62 C 0.7489(6) 0.3133(6) 0.3011(4) 0.052(5) Uani 1 1 d . . . . .
H62 H 0.775314 0.303532 0.288965 0.062 Uiso 1 1 calc R U . . .
C48 C 0.8963(6) 0.6603(6) 0.4222(3) 0.047(4) Uani 1 1 d . . . . .
C50 C 0.9407(6) 0.6126(7) 0.3865(4) 0.066(5) Uani 1 1 d . . . . .
H50 H 0.970224 0.602436 0.379039 0.079 Uiso 1 1 calc R U . . .
C96 C 0.7651(5) 1.1190(6) 0.3700(3) 0.044(4) Uani 1 1 d . . . . .
C105 C 0.7230(6) 1.4044(7) 0.4326(4) 0.063(5) Uani 1 1 d . . . . .
H105 H 0.729287 1.433855 0.422962 0.075 Uiso 1 1 calc R U . . .
C104 C 0.7573(8) 1.3668(8) 0.4299(4) 0.075(6) Uani 1 1 d . . . . .
H104 H 0.786298 1.371435 0.419304 0.089 Uiso 1 1 calc R U . . .
C19 C 0.9039(8) 0.5135(6) 0.5559(4) 0.079(5) Uani 1 1 d . U . . .
C59 C 0.6432(6) 0.2500(6) 0.2544(4) 0.054(4) Uani 1 1 d . U . . .
H59 H 0.647720 0.282683 0.254030 0.065 Uiso 1 1 calc R U . . .
C141 C 0.4020(7) 0.2331(6) 0.1439(5) 0.062(5) Uani 1 1 d . . . . .
H141 H 0.398377 0.242621 0.121684 0.075 Uiso 1 1 calc R U . . .
C172 C 0.8880(8) 0.5256(8) 0.4729(5) 0.081(5) Uani 1 1 d D U . . .
H172 H 0.920851 0.527317 0.471125 0.098 Uiso 1 1 calc R U . . .
C140 C 0.6617(8) 0.5435(9) 0.2569(5) 0.106(8) Uani 1 1 d . U . . .
H14A H 0.685733 0.556520 0.271297 0.159 Uiso 1 1 calc R U . . .
H14B H 0.655077 0.565457 0.239079 0.159 Uiso 1 1 calc R U . . .
H14C H 0.672787 0.514091 0.247551 0.159 Uiso 1 1 calc R U . . .
C21 C 0.9093(8) 0.4382(6) 0.5816(4) 0.075(5) Uani 1 1 d . U . . .
H21 H 0.904378 0.405543 0.580811 0.090 Uiso 1 1 calc R U . . .
C53 C 0.8547(7) 0.6444(6) 0.4074(4) 0.068(6) Uani 1 1 d . . . . .
H53 H 0.825315 0.655583 0.414569 0.081 Uiso 1 1 calc R U . . .
C33 C 0.9446(9) 0.1774(6) 0.4174(4) 0.081(5) Uani 1 1 d . U . . .
H33 H 0.941069 0.154677 0.400655 0.097 Uiso 1 1 calc R U . . .
C35 C 0.9569(8) 0.3091(6) 0.3518(4) 0.074(5) Uani 1 1 d . U . . .
H35 H 0.987864 0.297959 0.350036 0.089 Uiso 1 1 calc R U . . .
C143 C 0.3196(7) 0.2524(8) 0.1507(5) 0.092(7) Uani 1 1 d . . . . .
H14D H 0.309034 0.279596 0.163099 0.137 Uiso 1 1 calc R U . . .
H14E H 0.296761 0.227298 0.152853 0.137 Uiso 1 1 calc R U . . .
H14F H 0.323175 0.260634 0.127489 0.137 Uiso 1 1 calc R U . . .
C20 C 0.8935(8) 0.4660(7) 0.5558(4) 0.088(6) Uani 1 1 d . U . . .
H20 H 0.875872 0.452886 0.538359 0.106 Uiso 1 1 calc R U . . .
C125 C 0.3417(4) 1.4082(4) 0.5351(3) 0.023(3) Uani 1 1 d . . . . .
C55 C 0.6005(5) 0.1805(5) 0.2361(3) 0.032(3) Uani 1 1 d . U . . .
C83 C 0.6054(5) 0.6492(5) 0.4216(3) 0.026(3) Uani 1 1 d . . . . .
C42 C 0.9608(5) 0.6948(5) 0.5382(3) 0.030(3) Uani 1 1 d . . . . .
C11 C 1.1180(5) 0.3563(5) 0.7727(3) 0.033(3) Uani 1 1 d . U . . .
C82 C 0.6133(5) 0.5972(5) 0.4190(3) 0.027(3) Uani 1 1 d . . . . .
C37 C 0.9007(5) 0.3708(5) 0.3426(3) 0.041(4) Uani 1 1 d . . . . .
C113 C 0.6012(6) 1.2142(5) 0.3676(3) 0.049(4) Uani 1 1 d . . . . .
H113 H 0.620836 1.230395 0.382431 0.059 Uiso 1 1 calc R U . . .
C65 C 0.6698(6) 0.3415(5) 0.3385(4) 0.042(4) Uani 1 1 d . . . . .
H65 H 0.643770 0.350794 0.351341 0.051 Uiso 1 1 calc R U . . .
C84 C 0.6173(5) 0.6785(5) 0.3957(3) 0.034(3) Uani 1 1 d . . . . .
H84 H 0.628806 0.665583 0.375767 0.041 Uiso 1 1 calc R U . . .
C130 C 0.3031(5) 1.4321(6) 0.5461(3) 0.043(4) Uani 1 1 d . . . . .
H130 H 0.299556 1.463503 0.539452 0.052 Uiso 1 1 calc R U . . .
C29 C 0.9546(5) 0.1961(4) 0.4758(3) 0.029(3) Uani 1 1 d . . . . .
C64 C 0.7089(5) 0.3722(5) 0.3341(3) 0.029(3) Uani 1 1 d . . . . .
C45 C 0.9159(6) 0.6938(5) 0.4756(3) 0.041(4) Uani 1 1 d . . . . .
C9 C 1.1903(6) 0.3424(5) 0.8021(4) 0.045(3) Uani 1 1 d . U . . .
H9 H 1.220408 0.352790 0.808216 0.055 Uiso 1 1 calc R U . . .
O14 O 0.9378(6) 0.2366(4) 0.3756(3) 0.092(5) Uani 1 1 d . . . . .
C72 C 0.4873(6) 0.3367(6) 0.2635(3) 0.046(4) Uani 1 1 d . . . . .
C67 C 0.7058(5) 0.4196(5) 0.3492(3) 0.033(3) Uani 1 1 d . . . . .
C43 C 0.9465(6) 0.7368(5) 0.5238(3) 0.042(4) Uani 1 1 d . . . . .
H43 H 0.951107 0.765389 0.534931 0.051 Uiso 1 1 calc R U . . .
C85 C 0.6123(5) 0.7282(5) 0.3987(3) 0.037(4) Uani 1 1 d . . . . .
H85 H 0.619330 0.748072 0.380764 0.044 Uiso 1 1 calc R U . . .
O9 O 0.8923(6) 0.5464(5) 0.5306(3) 0.108(5) Uani 1 1 d . U . . .
C27 C 0.7854(5) 0.5082(5) 0.4140(3) 0.032(3) Uani 1 1 d . . . . .
C109 C 0.6450(6) 1.4371(5) 0.4516(3) 0.039(4) Uani 1 1 d . . . . .
C30 C 0.9480(7) 0.2427(6) 0.4687(4) 0.060(5) Uani 1 1 d . . . . .
H30 H 0.947147 0.264751 0.486022 0.071 Uiso 1 1 calc R U . . .
C120 C 0.5347(5) 1.3082(5) 0.4699(3) 0.032(3) Uani 1 1 d . . . . .
C93 C 0.5806(6) 0.8720(6) 0.3612(3) 0.045(4) Uani 1 1 d . . . . .
H93 H 0.562178 0.874990 0.341953 0.054 Uiso 1 1 calc R U . . .
C88 C 0.5891(5) 0.6689(5) 0.4519(3) 0.037(4) Uani 1 1 d . . . . .
H88 H 0.581461 0.649394 0.469953 0.045 Uiso 1 1 calc R U . . .
C6 C 1.2119(5) 0.2014(6) 0.7988(4) 0.047(4) Uani 1 1 d . . . . .
H6 H 1.206874 0.218094 0.778944 0.056 Uiso 1 1 calc R U . . .
C103 C 0.7457(8) 1.3253(6) 0.4431(5) 0.067(6) Uani 1 1 d . . . . .
C18 C 0.9298(8) 0.5337(6) 0.5815(4) 0.073(5) Uani 1 1 d . U . . .
H18 H 0.938112 0.565676 0.580946 0.087 Uiso 1 1 calc R U . . .
C17 C 0.9429(7) 0.5053(5) 0.6075(3) 0.068(5) Uani 1 1 d . U . . .
H17 H 0.959482 0.518629 0.625391 0.082 Uiso 1 1 calc R U . . .
C58 C 0.6732(6) 0.2219(5) 0.2729(4) 0.047(4) Uani 1 1 d . U . . .
C38 C 0.8683(7) 0.3428(6) 0.3596(4) 0.063(5) Uani 1 1 d . . . . .
H38 H 0.837840 0.354411 0.363265 0.076 Uiso 1 1 calc R U . . .
C39 C 0.8798(8) 0.2984(6) 0.3711(4) 0.070(4) Uani 1 1 d . U . . .
H39 H 0.857001 0.279982 0.381841 0.084 Uiso 1 1 calc R U . . .
C74 C 0.5156(6) 0.3619(5) 0.2104(3) 0.054(5) Uani 1 1 d . . . . .
H74 H 0.526091 0.386724 0.196887 0.064 Uiso 1 1 calc R U . . .
C61 C 0.7093(5) 0.2834(5) 0.3044(4) 0.041(4) Uani 1 1 d . . . . .
C13 C 1.1321(6) 0.2811(6) 0.7998(4) 0.055(4) Uani 1 1 d . U . . .
H13 H 1.121613 0.250965 0.805727 0.066 Uiso 1 1 calc R U . . .
C132 C 0.2045(5) 1.3864(6) 0.6379(4) 0.055(4) Uani 1 1 d . U . . .
H132 H 0.233775 1.393892 0.647328 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8608(8) 0.5176(7) 0.4451(4) 0.077(5) Uani 1 1 d D U . . .
H26 H 0.876180 0.513741 0.424642 0.092 Uiso 1 1 calc R U . . .
C100 C 0.7741(6) 1.2488(5) 0.4235(4) 0.049(4) Uani 1 1 d . . . . .
C79 C 0.5637(6) 0.4184(5) 0.3346(4) 0.046(4) Uani 1 1 d . . . . .
H79 H 0.594837 0.427867 0.330805 0.056 Uiso 1 1 calc R U . . .
C73 C 0.5044(6) 0.3704(7) 0.2437(4) 0.059(5) Uani 1 1 d . . . . .
H73 H 0.508909 0.400710 0.252392 0.070 Uiso 1 1 calc R U . . .
C5 C 1.2099(6) 0.2239(5) 0.8294(4) 0.049(4) Uani 1 1 d . . . . .
C107 C 0.6712(7) 1.3531(6) 0.4629(6) 0.090(7) Uani 1 1 d . . . . .
H107 H 0.642972 1.348158 0.474479 0.108 Uiso 1 1 calc R U . . .
C139 C 0.5752(9) 0.5306(11) 0.2563(6) 0.143(10) Uani 1 1 d . U . . .
H13A H 0.548359 0.529064 0.271027 0.214 Uiso 1 1 calc R U . . .
H13B H 0.576664 0.502236 0.242967 0.214 Uiso 1 1 calc R U . . .
H13C H 0.572132 0.557664 0.241765 0.214 Uiso 1 1 calc R U . . .
C142 C 0.3686(9) 0.2201(9) 0.1977(5) 0.103(8) Uani 1 1 d . . . . .
H14G H 0.382649 0.189033 0.197948 0.155 Uiso 1 1 calc R U . . .
H14H H 0.337478 0.218658 0.207370 0.155 Uiso 1 1 calc R U . . .
H14I H 0.388016 0.241522 0.210432 0.155 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
Y4 O12 2.228(10) . ?
Y4 O6 2.295(8) 2_644 ?
Y4 O40 2.323(8) 6_644 ?
Y4 O48 2.331(9) 6_644 ?
Y4 O17 2.348(7) . ?
Y4 O6 2.358(7) 3_564 ?
Y4 O4 2.368(9) 2_644 ?
Y4 O18 2.704(8) . ?
Y4 Y1 3.6437(13) 2_644 ?
Y4 Y4 3.652(2) 4_755 ?
Y4 Y1 3.8672(14) 3_564 ?
Y1 O25 2.270(8) 8_655 ?
Y1 O7 2.293(8) . ?
Y1 O56 2.341(9) 1_645 ?
Y1 O6 2.342(7) . ?
Y1 O17 2.347(8) 6_544 ?
Y1 O17 2.359(8) 7_564 ?
Y1 O5 2.398(9) . ?
Y1 O55 2.884(10) 1_645 ?
Y1 C137 2.973(14) 1_645 ?
Y1 C14 3.032(13) . ?
Y1 Y1 3.748(2) 4_765 ?
Y6 O47 2.188(10) . ?
Y6 O42 2.264(11) . ?
Y6 O13 2.284(9) 3_574 ?
Y6 O20 2.286(9) 2_654 ?
Y6 O41 2.294(10) . ?
Y6 O30 2.379(10) 6_554 ?
Y6 O29 2.476(9) 6_554 ?
Y6 C68 2.811(11) 6_554 ?
Y6 Y5 3.9276(16) 6_554 ?
Y5 O8 2.252(10) 8_654 ?
Y5 O24 2.257(8) . ?
Y5 O43 2.261(10) 3_464 ?
Y5 O34 2.308(11) . ?
Y5 O55 2.325(10) 8_564 ?
Y5 O19 2.396(9) 5_444 ?
Y5 O29 2.451(9) . ?
Y5 O20 2.650(9) 5_444 ?
Y5 C41 2.926(12) 5_444 ?
Y8 O32 2.292(7) . ?
Y8 O37 2.324(8) . ?
Y8 O35 2.330(9) . ?
Y8 O53 2.354(9) 4_675 ?
Y8 O45 2.355(9) 1_545 ?
Y8 O36 2.364(7) . ?
Y8 O35 2.436(8) 4_665 ?
Y8 O46 2.769(9) 1_545 ?
Y8 C109 2.904(16) 1_545 ?
Y8 C124 3.046(13) 4_675 ?
Y8 Y7 3.6232(14) 4_675 ?
Y8 Y8 3.868(2) 4_665 ?
Y3 O33 2.260(9) . ?
Y3 O38 2.263(10) . ?
Y3 O11 2.290(10) . ?
Y3 O27 2.336(11) . ?
Y3 O57 2.355(9) . ?
Y3 O46 2.370(9) 1_545 ?
Y3 O2 2.460(9) 5_454 ?
Y7 O51 2.250(11) . ?
Y7 O15 2.303(9) 6_554 ?
Y7 O36 2.319(8) 1_565 ?
Y7 O52 2.320(9) . ?
Y7 O22 2.350(8) 6_554 ?
Y7 O35 2.362(7) 4_675 ?
Y7 O36 2.375(8) 4_675 ?
Y7 O23 2.880(10) 6_554 ?
Y7 C666 2.991(13) 6_554 ?
Y7 Y7 3.814(2) 4_685 ?
Y2 O28 2.198(11) . ?
Y2 O16 2.224(11) . ?
Y2 O23 2.246(10) . ?
Y2 O10 2.270(9) . ?
Y2 O50 2.305(9) 3_464 ?
Y2 O1 2.381(10) 5_454 ?
Y2 O2 2.526(10) 5_454 ?
Y2 C1 2.784(15) 5_454 ?
O56 C137 1.266(17) . ?
O48 C110 1.232(15) . ?
O7 C15 1.280(15) . ?
O22 C666 1.260(18) . ?
O53 C124 1.251(16) . ?
O38 C82 1.239(15) . ?
O20 C41 1.266(15) . ?
O40 C95 1.211(16) . ?
O12 C28 1.272(16) . ?
O33 C81 1.276(15) . ?
O29 C68 1.234(15) . ?
O50 C123 1.259(18) . ?
O55 C137 1.236(16) . ?
O13 C28 1.237(16) . ?
O1 C1 1.249(16) . ?
O37 C82 1.252(15) . ?
O32 C81 1.253(14) . ?
O46 C109 1.286(16) . ?
O8 C15 1.247(15) . ?
O4 C14 1.242(16) . ?
O5 C14 1.255(16) . ?
O25 C54 1.214(14) . ?
O45 C109 1.248(16) . ?
O16 C40 1.253(17) . ?
O28 C67 1.303(17) . ?
O30 C68 1.240(16) . ?
O42 C96 1.256(17) . ?
O31 C75 1.357(17) . ?
O31 C72 1.417(15) . ?
C87 C88 1.366(19) . ?
C87 C86 1.372(17) . ?
O41 C95 1.244(16) . ?
O43 C96 1.231(16) . ?
O10 C27 1.275(16) . ?
O11 C27 1.257(16) . ?
O23 C666 1.255(17) . ?
O57 C138 1.260(19) . ?
O19 C41 1.262(16) . ?
O34 C141 1.254(19) . ?
C112 C113 1.373(19) . ?
C112 C111 1.400(18) . ?
O27 C67 1.213(17) . ?
O52 C124 1.269(16) . ?
O15 C40 1.275(16) . ?
O47 C110 1.237(15) . ?
O51 C123 1.257(18) . ?
O24 C54 1.287(14) . ?
O21 C45 1.360(15) . ?
O21 C48 1.413(17) . ?
O2 C1 1.261(16) . ?
C111 C116 1.372(19) . ?
C111 C110 1.500(18) . ?
C14 C11 1.497(18) . ?
C25 C24 1.32(2) . ?
C25 C26 1.36(2) . ?
C25 C27 1.480(18) . ?
O39 C86 1.397(16) . ?
O39 C89 1.418(16) . ?
C10 C11 1.363(19) . ?
C10 C9 1.369(18) . ?
C68 C69 1.486(16) . ?
C54 C55 1.493(17) . ?
N1 C138 1.29(2) . ?
N1 C140 1.45(2) . ?
N1 C139 1.47(2) . ?
C126 C127 1.353(18) . ?
C126 C125 1.361(17) . ?
C102 C101 1.35(2) . ?
C102 C97 1.403(17) . ?
C127 C128 1.409(19) . ?
C134 C135 1.362(19) . ?
C134 C133 1.38(2) . ?
C134 C137 1.500(18) . ?
C86 C85 1.369(17) . ?
O26 C61 1.367(16) . ?
O26 C58 1.390(16) . ?
C97 C98 1.385(19) . ?
C97 C96 1.47(2) . ?
C4 C5 1.38(2) . ?
C4 C3 1.38(2) . ?
C75 C80 1.36(2) . ?
C75 C76 1.38(2) . ?
O49 C117 1.395(15) . ?
O49 C114 1.403(17) . ?
C123 C120 1.498(16) . ?
C116 C115 1.397(19) . ?
C15 C16 1.494(18) . ?
O3 C8 1.368(16) . ?
O3 C5 1.391(17) . ?
C56 C55 1.363(18) . ?
C56 C57 1.398(18) . ?
C28 C29 1.504(16) . ?
C114 C115 1.33(2) . ?
C114 C113 1.38(2) . ?
C66 C65 1.35(2) . ?
C66 C61 1.40(2) . ?
C121 C122 1.373(19) . ?
C121 C120 1.420(19) . ?
C60 C55 1.398(19) . ?
C60 C59 1.40(2) . ?
C666 C51 1.481(17) . ?
C92 C91 1.364(17) . ?
C92 C93 1.394(19) . ?
C92 C95 1.500(18) . ?
C7 C2 1.390(18) . ?
C7 C6 1.41(2) . ?
C135 C136 1.43(2) . ?
C78 C79 1.397(18) . ?
C78 C77 1.404(18) . ?
C78 C81 1.485(17) . ?
C69 C74 1.360(18) . ?
C69 C70 1.40(2) . ?
C63 C62 1.376(19) . ?
C63 C64 1.379(19) . ?
C3 C2 1.38(2) . ?
C124 C125 1.473(16) . ?
O44 C103 1.38(2) . ?
O44 C100 1.393(18) . ?
C76 C77 1.360(19) . ?
C136 C131 1.34(2) . ?
C122 C117 1.38(2) . ?
C106 C105 1.35(2) . ?
C106 C107 1.39(2) . ?
C106 C109 1.53(2) . ?
C117 C118 1.39(2) . ?
C52 C51 1.36(2) . ?
C52 C53 1.36(2) . ?
C119 C118 1.361(18) . ?
C119 C120 1.400(19) . ?
C131 O54 1.385(18) . ?
C131 C132 1.39(2) . ?
O54 C128 1.390(16) . ?
C98 C99 1.38(2) . ?
C12 C11 1.375(19) . ?
C12 C13 1.40(2) . ?
C41 C42 1.478(15) . ?
C94 C89 1.38(2) . ?
C94 C93 1.38(2) . ?
C34 C39 1.35(3) . ?
C34 C35 1.35(3) . ?
C34 O14 1.369(17) . ?
C89 C90 1.33(2) . ?
C24 C23 1.45(2) . ?
C101 C100 1.38(2) . ?
C80 C79 1.40(2) . ?
C171 C33 1.35(2) . ?
C171 C29 1.366(19) . ?
C1 C2 1.477(19) . ?
C128 C129 1.364(19) . ?
C47 C42 1.349(18) . ?
C47 C46 1.37(2) . ?
C90 C91 1.347(19) . ?
C8 C9 1.37(2) . ?
C8 C13 1.38(2) . ?
C99 C100 1.38(2) . ?
C31 C32 1.36(2) . ?
C31 C30 1.40(2) . ?
C46 C45 1.36(2) . ?
C129 C130 1.394(18) . ?
C32 C33 1.39(2) . ?
C32 O14 1.415(16) . ?
C51 C50 1.41(2) . ?
C133 C132 1.38(2) . ?
C57 C58 1.369(19) . ?
C70 C71 1.354(18) . ?
C16 C21 1.366(19) . ?
C16 C17 1.38(2) . ?
C44 C45 1.380(19) . ?
C44 C43 1.406(17) . ?
C71 C72 1.38(2) . ?
C49 C48 1.34(2) . ?
C49 C50 1.37(2) . ?
N2 C141 1.31(2) . ?
N2 C142 1.42(2) . ?
N2 C143 1.46(2) . ?
C40 C37 1.455(19) . ?
C108 C103 1.35(3) . ?
C108 C107 1.41(3) . ?
C36 C35 1.38(2) . ?
C36 C37 1.38(2) . ?
C23 C22 1.30(3) . ?
C22 C172 1.32(3) . ?
C22 O9 1.408(19) . ?
C62 C61 1.40(2) . ?
C48 C53 1.39(2) . ?
C105 C104 1.44(2) . ?
C104 C103 1.32(3) . ?
C19 C20 1.37(2) . ?
C19 C18 1.38(2) . ?
C19 O9 1.410(19) . ?
C59 C58 1.37(2) . ?
C172 C26 1.36(2) . ?
C21 C20 1.37(2) . ?
C125 C130 1.352(18) . ?
C83 C84 1.366(17) . ?
C83 C88 1.406(17) . ?
C83 C82 1.486(18) . ?
C42 C43 1.375(18) . ?
C37 C38 1.38(2) . ?
C65 C64 1.411(18) . ?
C84 C85 1.412(18) . ?
C29 C30 1.357(19) . ?
C64 C67 1.467(18) . ?
C72 C73 1.33(2) . ?
C6 C5 1.38(2) . ?
C18 C17 1.36(2) . ?
C38 C39 1.37(2) . ?
C74 C73 1.385(19) . ?

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
O12 Y4 O6 148.9(3) . 2_644 ?
O12 Y4 O40 92.9(3) . 6_644 ?
O6 Y4 O40 93.9(3) 2_644 6_644 ?
O12 Y4 O48 78.9(4) . 6_644 ?
O6 Y4 O48 130.5(3) 2_644 6_644 ?
O40 Y4 O48 95.2(3) 6_644 6_644 ?
O12 Y4 O17 86.1(3) . . ?
O6 Y4 O17 73.3(2) 2_644 . ?
O40 Y4 O17 150.4(3) 6_644 . ?
O48 Y4 O17 113.5(3) 6_644 . ?
O12 Y4 O6 121.1(3) . 3_564 ?
O6 Y4 O6 72.9(3) 2_644 3_564 ?
O40 Y4 O6 134.5(3) 6_644 3_564 ?
O48 Y4 O6 66.3(3) 6_644 3_564 ?
O17 Y4 O6 68.1(3) . 3_564 ?
O12 Y4 O4 79.0(4) . 2_644 ?
O6 Y4 O4 73.1(3) 2_644 2_644 ?
O40 Y4 O4 76.7(3) 6_644 2_644 ?
O48 Y4 O4 156.0(3) 6_644 2_644 ?
O17 Y4 O4 74.1(3) . 2_644 ?
O6 Y4 O4 134.7(3) 3_564 2_644 ?
O12 Y4 O18 143.1(3) . . ?
O6 Y4 O18 66.8(2) 2_644 . ?
O40 Y4 O18 68.7(3) 6_644 . ?
O48 Y4 O18 71.7(3) 6_644 . ?
O17 Y4 O18 125.8(3) . . ?
O6 Y4 O18 66.1(2) 3_564 . ?
O4 Y4 O18 123.8(2) 2_644 . ?
O12 Y4 Y1 112.4(2) . 2_644 ?
O6 Y4 Y1 38.68(16) 2_644 2_644 ?
O40 Y4 Y1 116.6(2) 6_644 2_644 ?
O48 Y4 Y1 144.6(2) 6_644 2_644 ?
O17 Y4 Y1 39.38(19) . 2_644 ?
O6 Y4 Y1 79.83(18) 3_564 2_644 ?
O4 Y4 Y1 55.0(2) 2_644 2_644 ?
O18 Y4 Y1 104.49(14) . 2_644 ?
O12 Y4 Y4 157.7(3) . 4_755 ?
O6 Y4 Y4 38.91(19) 2_644 4_755 ?
O40 Y4 Y4 108.5(2) 6_644 4_755 ?
O48 Y4 Y4 92.5(2) 6_644 4_755 ?
O17 Y4 Y4 78.4(2) . 4_755 ?
O6 Y4 Y4 37.69(19) 3_564 4_755 ?
O4 Y4 Y4 111.5(2) 2_644 4_755 ?
O18 Y4 Y4 47.53(16) . 4_755 ?
Y1 Y4 Y4 64.03(3) 2_644 4_755 ?
O12 Y4 Y1 100.6(3) . 3_564 ?
O6 Y4 Y1 75.58(18) 2_644 3_564 ?
O40 Y4 Y1 166.4(2) 6_644 3_564 ?
O48 Y4 Y1 85.6(2) 6_644 3_564 ?
O17 Y4 Y1 34.5(2) . 3_564 ?
O6 Y4 Y1 34.51(16) 3_564 3_564 ?
O4 Y4 Y1 107.6(2) 2_644 3_564 ?
O18 Y4 Y1 98.94(14) . 3_564 ?
Y1 Y4 Y1 59.78(3) 2_644 3_564 ?
Y4 Y4 Y1 57.89(3) 4_755 3_564 ?
O25 Y1 O7 85.9(3) 8_655 . ?
O25 Y1 O56 138.0(3) 8_655 1_645 ?
O7 Y1 O56 86.1(3) . 1_645 ?
O25 Y1 O6 82.8(3) 8_655 . ?
O7 Y1 O6 139.8(3) . . ?
O56 Y1 O6 126.5(3) 1_645 . ?
O25 Y1 O17 83.9(3) 8_655 6_544 ?
O7 Y1 O17 72.2(3) . 6_544 ?
O56 Y1 O17 131.8(3) 1_645 6_544 ?
O6 Y1 O17 68.4(2) . 6_544 ?
O25 Y1 O17 149.5(3) 8_655 7_564 ?
O7 Y1 O17 101.8(3) . 7_564 ?
O56 Y1 O17 72.4(3) 1_645 7_564 ?
O6 Y1 O17 72.3(2) . 7_564 ?
O17 Y1 O17 70.9(3) 6_544 7_564 ?
O25 Y1 O5 79.9(3) 8_655 . ?
O7 Y1 O5 139.4(3) . . ?
O56 Y1 O5 79.8(3) 1_645 . ?
O6 Y1 O5 75.9(3) . . ?
O17 Y1 O5 142.2(3) 6_544 . ?
O17 Y1 O5 109.7(3) 7_564 . ?
O25 Y1 O55 91.1(3) 8_655 1_645 ?
O7 Y1 O55 66.7(3) . 1_645 ?
O56 Y1 O55 48.2(3) 1_645 1_645 ?
O6 Y1 O55 151.5(3) . 1_645 ?
O17 Y1 O55 138.8(3) 6_544 1_645 ?
O17 Y1 O55 119.1(3) 7_564 1_645 ?
O5 Y1 O55 75.7(3) . 1_645 ?
O25 Y1 C137 114.6(4) 8_655 1_645 ?
O7 Y1 C137 76.4(4) . 1_645 ?
O56 Y1 C137 24.0(4) 1_645 1_645 ?
O6 Y1 C137 142.9(3) . 1_645 ?
O17 Y1 C137 142.1(3) 6_544 1_645 ?
O17 Y1 C137 95.9(4) 7_564 1_645 ?
O5 Y1 C137 75.5(3) . 1_645 ?
O55 Y1 C137 24.3(3) 1_645 1_645 ?
O25 Y1 C14 99.7(4) 8_655 . ?
O7 Y1 C14 153.5(3) . . ?
O56 Y1 C14 72.3(3) 1_645 . ?
O6 Y1 C14 66.7(3) . . ?
O17 Y1 C14 134.0(3) 6_544 . ?
O17 Y1 C14 86.5(3) 7_564 . ?
O5 Y1 C14 23.2(3) . . ?
O55 Y1 C14 87.2(3) 1_645 . ?
C137 Y1 C14 77.8(4) 1_645 . ?
O25 Y1 Y4 120.3(2) 8_655 7_564 ?
O7 Y1 Y4 138.2(2) . 7_564 ?
O56 Y1 Y4 91.9(2) 1_645 7_564 ?
O6 Y1 Y4 37.76(19) . 7_564 ?
O17 Y1 Y4 78.58(18) 6_544 7_564 ?
O17 Y1 Y4 39.17(16) 7_564 7_564 ?
O5 Y1 Y4 80.6(2) . 7_564 ?
O55 Y1 Y4 136.3(2) 1_645 7_564 ?
C137 Y1 Y4 113.9(3) 1_645 7_564 ?
C14 Y1 Y4 59.9(3) . 7_564 ?
O25 Y1 Y1 121.2(2) 8_655 4_765 ?
O7 Y1 Y1 75.6(2) . 4_765 ?
O56 Y1 Y1 96.4(3) 1_645 4_765 ?
O6 Y1 Y1 77.73(19) . 4_765 ?
O17 Y1 Y1 37.32(19) 6_544 4_765 ?
O17 Y1 Y1 37.1(2) 7_564 4_765 ?
O5 Y1 Y1 143.5(2) . 4_765 ?
O55 Y1 Y1 128.0(2) 1_645 4_765 ?
C137 Y1 Y1 114.2(3) 1_645 4_765 ?
C14 Y1 Y1 121.1(3) . 4_765 ?
Y4 Y1 Y1 63.08(3) 7_564 4_765 ?
O47 Y6 O42 81.5(4) . . ?
O47 Y6 O13 83.4(4) . 3_574 ?
O42 Y6 O13 93.4(4) . 3_574 ?
O47 Y6 O20 163.1(3) . 2_654 ?
O42 Y6 O20 98.6(4) . 2_654 ?
O13 Y6 O20 79.7(3) 3_574 2_654 ?
O47 Y6 O41 98.2(4) . . ?
O42 Y6 O41 167.0(4) . . ?
O13 Y6 O41 99.5(4) 3_574 . ?
O20 Y6 O41 85.5(4) 2_654 . ?
O47 Y6 O30 75.7(4) . 6_554 ?
O42 Y6 O30 90.2(5) . 6_554 ?
O13 Y6 O30 158.1(4) 3_574 6_554 ?
O20 Y6 O30 121.1(3) 2_654 6_554 ?
O41 Y6 O30 77.3(4) . 6_554 ?
O47 Y6 O29 124.6(3) . 6_554 ?
O42 Y6 O29 82.6(4) . 6_554 ?
O13 Y6 O29 150.2(3) 3_574 6_554 ?
O20 Y6 O29 71.8(3) 2_654 6_554 ?
O41 Y6 O29 87.0(3) . 6_554 ?
O30 Y6 O29 51.6(3) 6_554 6_554 ?
O47 Y6 C68 101.2(4) . 6_554 ?
O42 Y6 C68 89.1(4) . 6_554 ?
O13 Y6 C68 175.0(4) 3_574 6_554 ?
O20 Y6 C68 95.6(4) 2_654 6_554 ?
O41 Y6 C68 78.3(4) . 6_554 ?
O30 Y6 C68 26.0(4) 6_554 6_554 ?
O29 Y6 C68 26.0(3) 6_554 6_554 ?
O47 Y6 Y5 151.4(2) . 6_554 ?
O42 Y6 Y5 75.0(3) . 6_554 ?
O13 Y6 Y5 113.6(2) 3_574 6_554 ?
O20 Y6 Y5 40.6(2) 2_654 6_554 ?
O41 Y6 Y5 101.1(2) . 6_554 ?
O30 Y6 Y5 88.2(2) 6_554 6_554 ?
O29 Y6 Y5 36.9(2) 6_554 6_554 ?
C68 Y6 Y5 62.9(3) 6_554 6_554 ?
O8 Y5 O24 85.7(3) 8_654 . ?
O8 Y5 O43 73.9(4) 8_654 3_464 ?
O24 Y5 O43 88.7(4) . 3_464 ?
O8 Y5 O34 146.6(4) 8_654 . ?
O24 Y5 O34 95.2(4) . . ?
O43 Y5 O34 139.4(4) 3_464 . ?
O8 Y5 O55 76.8(3) 8_654 8_564 ?
O24 Y5 O55 88.1(3) . 8_564 ?
O43 Y5 O55 150.6(4) 3_464 8_564 ?
O34 Y5 O55 70.0(4) . 8_564 ?
O8 Y5 O19 77.4(3) 8_654 5_444 ?
O24 Y5 O19 161.3(3) . 5_444 ?
O43 Y5 O19 94.3(4) 3_464 5_444 ?
O34 Y5 O19 94.5(4) . 5_444 ?
O55 Y5 O19 80.2(3) 8_564 5_444 ?
O8 Y5 O29 143.2(3) 8_654 . ?
O24 Y5 O29 81.6(3) . . ?
O43 Y5 O29 71.4(4) 3_464 . ?
O34 Y5 O29 69.3(4) . . ?
O55 Y5 O29 136.7(4) 8_564 . ?
O19 Y5 O29 116.9(3) 5_444 . ?
O8 Y5 O20 117.6(3) 8_654 5_444 ?
O24 Y5 O20 147.8(3) . 5_444 ?
O43 Y5 O20 78.0(3) 3_464 5_444 ?
O34 Y5 O20 77.5(4) . 5_444 ?
O55 Y5 O20 117.5(3) 8_564 5_444 ?
O19 Y5 O20 50.5(3) 5_444 5_444 ?
O29 Y5 O20 66.4(3) . 5_444 ?
O8 Y5 C41 98.7(3) 8_654 5_444 ?
O24 Y5 C41 173.4(4) . 5_444 ?
O43 Y5 C41 87.8(4) 3_464 5_444 ?
O34 Y5 C41 83.9(4) . 5_444 ?
O55 Y5 C41 97.7(4) 8_564 5_444 ?
O19 Y5 C41 25.0(3) 5_444 5_444 ?
O29 Y5 C41 91.9(3) . 5_444 ?
O20 Y5 C41 25.6(3) 5_444 5_444 ?
O8 Y5 Y6 125.5(2) 8_654 3_464 ?
O24 Y5 Y6 114.6(2) . 3_464 ?
O43 Y5 Y6 57.8(3) 3_464 3_464 ?
O34 Y5 Y6 84.3(3) . 3_464 ?
O55 Y5 Y6 147.4(2) 8_564 3_464 ?
O19 Y5 Y6 82.3(2) 5_444 3_464 ?
O29 Y5 Y6 37.4(2) . 3_464 ?
O20 Y5 Y6 34.17(19) 5_444 3_464 ?
C41 Y5 Y6 58.8(3) 5_444 3_464 ?
O32 Y8 O37 85.3(3) . . ?
O32 Y8 O35 96.2(3) . . ?
O37 Y8 O35 78.3(3) . . ?
O32 Y8 O53 143.9(3) . 4_675 ?
O37 Y8 O53 79.9(3) . 4_675 ?
O35 Y8 O53 112.6(3) . 4_675 ?
O32 Y8 O45 84.1(3) . 1_545 ?
O37 Y8 O45 129.6(3) . 1_545 ?
O35 Y8 O45 151.8(3) . 1_545 ?
O53 Y8 O45 80.5(3) 4_675 1_545 ?
O32 Y8 O36 137.8(3) . . ?
O37 Y8 O36 129.8(3) . . ?
O35 Y8 O36 73.5(3) . . ?
O53 Y8 O36 74.0(3) 4_675 . ?
O45 Y8 O36 87.4(3) 1_545 . ?
O32 Y8 O35 70.8(3) . 4_665 ?
O37 Y8 O35 136.8(3) . 4_665 ?
O35 Y8 O35 69.5(3) . 4_665 ?
O53 Y8 O35 138.7(3) 4_675 4_665 ?
O45 Y8 O35 84.2(3) 1_545 4_665 ?
O36 Y8 O35 67.2(2) . 4_665 ?
O32 Y8 O46 72.1(3) . 1_545 ?
O37 Y8 O46 79.0(3) . 1_545 ?
O35 Y8 O46 155.3(3) . 1_545 ?
O53 Y8 O46 72.8(3) 4_675 1_545 ?
O45 Y8 O46 50.8(3) 1_545 1_545 ?
O36 Y8 O46 129.8(3) . 1_545 ?
O35 Y8 O46 123.5(3) 4_665 1_545 ?
O32 Y8 C109 76.8(3) . 1_545 ?
O37 Y8 C109 105.0(4) . 1_545 ?
O35 Y8 C109 171.7(3) . 1_545 ?
O53 Y8 C109 75.6(4) 4_675 1_545 ?
O45 Y8 C109 24.7(3) 1_545 1_545 ?
O36 Y8 C109 108.8(3) . 1_545 ?
O35 Y8 C109 103.7(4) 4_665 1_545 ?
O46 Y8 C109 26.1(3) 1_545 1_545 ?
O32 Y8 C124 156.0(3) . 4_675 ?
O37 Y8 C124 73.3(3) . 4_675 ?
O35 Y8 C124 90.1(3) . 4_675 ?
O53 Y8 C124 22.4(3) 4_675 4_675 ?
O45 Y8 C124 101.0(4) 1_545 4_675 ?
O36 Y8 C124 66.2(3) . 4_675 ?
O35 Y8 C124 132.8(3) 4_665 4_675 ?
O46 Y8 C124 92.8(3) 1_545 4_675 ?
C109 Y8 C124 98.1(4) 1_545 4_675 ?
O32 Y8 Y7 134.3(2) . 4_675 ?
O37 Y8 Y7 93.7(2) . 4_675 ?
O35 Y8 Y7 39.79(17) . 4_675 ?
O53 Y8 Y7 79.8(2) 4_675 4_675 ?
O45 Y8 Y7 127.4(2) 1_545 4_675 ?
O36 Y8 Y7 40.3(2) . 4_675 ?
O35 Y8 Y7 79.71(19) 4_665 4_675 ?
O46 Y8 Y7 152.39(18) 1_545 4_675 ?
C109 Y8 Y7 145.6(2) 1_545 4_675 ?
C124 Y8 Y7 59.7(3) 4_675 4_675 ?
O32 Y8 Y8 73.6(2) . 4_665 ?
O37 Y8 Y8 104.8(2) . 4_665 ?
O35 Y8 Y8 36.67(19) . 4_665 ?
O53 Y8 Y8 142.1(2) 4_675 4_665 ?
O45 Y8 Y8 118.9(2) 1_545 4_665 ?
O36 Y8 Y8 74.7(2) . 4_665 ?
O35 Y8 Y8 34.8(2) 4_665 4_665 ?
O46 Y8 Y8 145.11(18) 1_545 4_665 ?
C109 Y8 Y8 135.5(3) 1_545 4_665 ?
C124 Y8 Y8 121.8(3) 4_675 4_665 ?
Y7 Y8 Y8 62.47(3) 4_675 4_665 ?
O33 Y3 O38 82.6(4) . . ?
O33 Y3 O11 151.9(3) . . ?
O38 Y3 O11 96.4(4) . . ?
O33 Y3 O27 74.5(4) . . ?
O38 Y3 O27 156.9(4) . . ?
O11 Y3 O27 102.2(4) . . ?
O33 Y3 O57 73.6(3) . . ?
O38 Y3 O57 91.5(4) . . ?
O11 Y3 O57 134.4(4) . . ?
O27 Y3 O57 85.3(4) . . ?
O33 Y3 O46 75.6(3) . 1_545 ?
O38 Y3 O46 91.8(3) . 1_545 ?
O11 Y3 O46 76.4(3) . 1_545 ?
O27 Y3 O46 79.5(4) . 1_545 ?
O57 Y3 O46 148.3(3) . 1_545 ?
O33 Y3 O2 139.0(3) . 5_454 ?
O38 Y3 O2 89.7(3) . 5_454 ?
O11 Y3 O2 68.9(3) . 5_454 ?
O27 Y3 O2 109.7(4) . 5_454 ?
O57 Y3 O2 66.3(3) . 5_454 ?
O46 Y3 O2 145.2(3) 1_545 5_454 ?
O51 Y7 O15 80.6(4) . 6_554 ?
O51 Y7 O36 118.9(4) . 1_565 ?
O15 Y7 O36 72.5(3) 6_554 1_565 ?
O51 Y7 O52 85.3(4) . . ?
O15 Y7 O52 151.2(3) 6_554 . ?
O36 Y7 O52 136.0(3) 1_565 . ?
O51 Y7 O22 120.1(4) . 6_554 ?
O15 Y7 O22 84.8(4) 6_554 6_554 ?
O36 Y7 O22 111.0(3) 1_565 6_554 ?
O52 Y7 O22 80.6(3) . 6_554 ?
O51 Y7 O35 84.2(4) . 4_675 ?
O15 Y7 O35 124.4(3) 6_554 4_675 ?
O36 Y7 O35 69.1(3) 1_565 4_675 ?
O52 Y7 O35 78.5(3) . 4_675 ?
O22 Y7 O35 146.4(3) 6_554 4_675 ?
O51 Y7 O36 151.2(3) . 4_675 ?
O15 Y7 O36 126.6(3) 6_554 4_675 ?
O36 Y7 O36 68.9(3) 1_565 4_675 ?
O52 Y7 O36 73.6(3) . 4_675 ?
O22 Y7 O36 76.3(3) 6_554 4_675 ?
O35 Y7 O36 72.7(3) 4_675 4_675 ?
O51 Y7 O23 72.0(4) . 6_554 ?
O15 Y7 O23 75.7(3) 6_554 6_554 ?
O36 Y7 O23 143.6(3) 1_565 6_554 ?
O52 Y7 O23 76.1(3) . 6_554 ?
O22 Y7 O23 48.0(3) 6_554 6_554 ?
O35 Y7 O23 146.3(3) 4_675 6_554 ?
O36 Y7 O23 119.7(3) 4_675 6_554 ?
O51 Y7 C666 96.5(4) . 6_554 ?
O15 Y7 C666 81.6(3) 6_554 6_554 ?
O36 Y7 C666 130.7(3) 1_565 6_554 ?
O52 Y7 C666 75.2(3) . 6_554 ?
O22 Y7 C666 23.6(4) 6_554 6_554 ?
O35 Y7 C666 153.5(3) 4_675 6_554 ?
O36 Y7 C666 96.8(4) 4_675 6_554 ?
O23 Y7 C666 24.6(3) 6_554 6_554 ?
O51 Y7 Y8 111.5(3) . 4_675 ?
O15 Y7 Y8 152.9(3) 6_554 4_675 ?
O36 Y7 Y8 80.49(19) 1_565 4_675 ?
O52 Y7 Y8 55.9(2) . 4_675 ?
O22 Y7 Y8 107.3(2) 6_554 4_675 ?
O35 Y7 Y8 39.1(2) 4_675 4_675 ?
O36 Y7 Y8 40.01(18) 4_675 4_675 ?
O23 Y7 Y8 130.5(2) 6_554 4_675 ?
C666 Y7 Y8 119.1(3) 6_554 4_675 ?
O51 Y7 Y7 153.0(3) . 4_685 ?
O15 Y7 Y7 94.9(3) 6_554 4_685 ?
O36 Y7 Y7 36.2(2) 1_565 4_685 ?
O52 Y7 Y7 108.5(2) . 4_685 ?
O22 Y7 Y7 85.6(3) 6_554 4_685 ?
O35 Y7 Y7 76.5(2) 4_675 4_685 ?
O36 Y7 Y7 35.2(2) 4_675 4_685 ?
O23 Y7 Y7 132.90(19) 6_554 4_685 ?
C666 Y7 Y7 109.2(3) 6_554 4_685 ?
Y8 Y7 Y7 63.02(3) 4_675 4_685 ?
O51 Y7 Y8 97.4(3) . 1_565 ?
O15 Y7 Y8 93.4(2) 6_554 1_565 ?
O36 Y7 Y8 34.18(17) 1_565 1_565 ?
O52 Y7 Y8 113.4(2) . 1_565 ?
O22 Y7 Y8 141.5(3) 6_554 1_565 ?
O35 Y7 Y8 36.46(19) 4_675 1_565 ?
O36 Y7 Y8 74.15(18) 4_675 1_565 ?
O23 Y7 Y8 165.7(2) 6_554 1_565 ?
C666 Y7 Y8 164.2(3) 6_554 1_565 ?
Y8 Y7 Y8 61.85(4) 4_675 1_565 ?
Y7 Y7 Y8 56.10(3) 4_685 1_565 ?
O28 Y2 O16 87.5(4) . . ?
O28 Y2 O23 167.0(4) . . ?
O16 Y2 O23 88.8(4) . . ?
O28 Y2 O10 82.2(4) . . ?
O16 Y2 O10 83.3(4) . . ?
O23 Y2 O10 85.0(4) . . ?
O28 Y2 O50 82.6(4) . 3_464 ?
O16 Y2 O50 84.6(4) . 3_464 ?
O23 Y2 O50 109.4(4) . 3_464 ?
O10 Y2 O50 160.9(4) . 3_464 ?
O28 Y2 O1 105.4(4) . 5_454 ?
O16 Y2 O1 154.3(4) . 5_454 ?
O23 Y2 O1 82.9(4) . 5_454 ?
O10 Y2 O1 119.8(4) . 5_454 ?
O50 Y2 O1 75.5(4) 3_464 5_454 ?
O28 Y2 O2 76.4(4) . 5_454 ?
O16 Y2 O2 152.4(3) . 5_454 ?
O23 Y2 O2 101.8(3) . 5_454 ?
O10 Y2 O2 72.5(3) . 5_454 ?
O50 Y2 O2 114.7(3) 3_464 5_454 ?
O1 Y2 O2 53.2(3) 5_454 5_454 ?
O28 Y2 C1 93.5(4) . 5_454 ?
O16 Y2 C1 178.1(4) . 5_454 ?
O23 Y2 C1 89.9(4) . 5_454 ?
O10 Y2 C1 95.2(4) . 5_454 ?
O50 Y2 C1 97.1(4) 3_464 5_454 ?
O1 Y2 C1 26.6(3) 5_454 5_454 ?
O2 Y2 C1 26.9(3) 5_454 5_454 ?
Y4 O6 Y1 103.6(3) 7_564 . ?
Y4 O6 Y4 103.4(3) 7_564 6_544 ?
Y1 O6 Y4 110.7(3) . 6_544 ?
C137 O56 Y1 107.3(8) . 1_465 ?
C110 O48 Y4 137.8(9) . 3_574 ?
C15 O7 Y1 141.4(8) . . ?
C666 O22 Y7 108.1(8) . 3_464 ?
C124 O53 Y8 111.6(8) . 4_675 ?
C82 O38 Y3 137.8(9) . . ?
C41 O20 Y6 155.2(8) . 7_464 ?
C41 O20 Y5 89.4(7) . 5 ?
Y6 O20 Y5 105.2(3) 7_464 5 ?
C95 O40 Y4 150.6(10) . 3_574 ?
C28 O12 Y4 173.0(9) . . ?
C81 O33 Y3 144.2(8) . . ?
C68 O29 Y5 161.9(8) . . ?
C68 O29 Y6 92.3(8) . 3_464 ?
Y5 O29 Y6 105.7(3) . 3_464 ?
C123 O50 Y2 116.2(9) . 6_554 ?
C137 O55 Y5 164.3(10) . 8_565 ?
C137 O55 Y1 81.9(8) . 1_465 ?
Y5 O55 Y1 113.6(3) 8_565 1_465 ?
C28 O13 Y6 132.3(9) . 6_644 ?
C1 O1 Y2 95.0(9) . 5_545 ?
C82 O37 Y8 154.2(9) . . ?
C81 O32 Y8 139.1(9) . . ?
C109 O46 Y3 150.5(9) . 1_565 ?
C109 O46 Y8 82.8(8) . 1_565 ?
Y3 O46 Y8 120.7(4) 1_565 1_565 ?
Y1 O17 Y4 110.9(3) 3_564 . ?
Y1 O17 Y1 105.6(3) 3_564 2_644 ?
Y4 O17 Y1 101.5(3) . 2_644 ?
Y8 O35 Y7 101.1(3) . 4_675 ?
Y8 O35 Y8 108.5(3) . 4_665 ?
Y7 O35 Y8 108.3(3) 4_675 4_665 ?
C15 O8 Y5 141.3(9) . 8_655 ?
C14 O4 Y4 136.1(9) . 7_564 ?
C14 O5 Y1 108.1(8) . . ?
C54 O25 Y1 136.9(8) . 8_654 ?
C109 O45 Y8 103.1(9) . 1_565 ?
Y7 O36 Y8 112.4(3) 1_545 . ?
Y7 O36 Y7 108.7(3) 1_545 4_675 ?
Y8 O36 Y7 99.7(3) . 4_675 ?
C40 O16 Y2 142.7(10) . . ?
C67 O28 Y2 174.2(10) . . ?
C68 O30 Y6 96.8(8) . 3_464 ?
C96 O42 Y6 124.6(10) . . ?
C75 O31 C72 120.7(12) . . ?
C88 C87 C86 120.9(12) . . ?
C95 O41 Y6 142.3(10) . . ?
C96 O43 Y5 152.3(11) . 6_554 ?
C27 O10 Y2 140.7(9) . . ?
C27 O11 Y3 141.6(8) . . ?
C666 O23 Y2 155.6(8) . . ?
C666 O23 Y7 82.7(8) . 3_464 ?
Y2 O23 Y7 110.6(4) . 3_464 ?
Y4 O18 Y4 84.9(3) 4_755 . ?
C138 O57 Y3 135.5(10) . . ?
C41 O19 Y5 101.7(8) . 5 ?
C141 O34 Y5 150.9(12) . . ?
C113 C112 C111 120.0(14) . . ?
C67 O27 Y3 115.2(10) . . ?
C124 O52 Y7 136.6(8) . . ?
C40 O15 Y7 143.5(10) . 3_464 ?
C110 O47 Y6 166.2(9) . . ?
C123 O51 Y7 177.8(11) . . ?
C54 O24 Y5 141.2(8) . . ?
C45 O21 C48 119.4(12) . . ?
C1 O2 Y3 137.9(9) . 5_545 ?
C1 O2 Y2 88.0(8) . 5_545 ?
Y3 O2 Y2 111.9(3) 5_545 5_545 ?
C116 C111 C112 120.1(13) . . ?
C116 C111 C110 121.0(12) . . ?
C112 C111 C110 118.9(13) . . ?
O4 C14 O5 125.2(12) . . ?
O4 C14 C11 115.5(12) . . ?
O5 C14 C11 119.2(12) . . ?
O4 C14 Y1 76.5(7) . . ?
O5 C14 Y1 48.7(6) . . ?
C11 C14 Y1 167.9(10) . . ?
C24 C25 C26 115.5(16) . . ?
C24 C25 C27 123.4(17) . . ?
C26 C25 C27 120.9(14) . . ?
C86 O39 C89 122.8(10) . . ?
C11 C10 C9 121.4(14) . . ?
O29 C68 O30 117.7(12) . . ?
O29 C68 C69 122.0(13) . . ?
O30 C68 C69 120.3(12) . . ?
O29 C68 Y6 61.7(6) . 3_464 ?
O30 C68 Y6 57.2(6) . 3_464 ?
C69 C68 Y6 170.4(10) . 3_464 ?
O25 C54 O24 124.3(12) . . ?
O25 C54 C55 118.7(10) . . ?
O24 C54 C55 116.8(11) . . ?
C138 N1 C140 120.1(16) . . ?
C138 N1 C139 124.4(18) . . ?
C140 N1 C139 115.2(16) . . ?
C127 C126 C125 122.7(12) . . ?
C101 C102 C97 121.8(13) . . ?
C126 C127 C128 118.4(13) . . ?
C135 C134 C133 121.0(14) . . ?
C135 C134 C137 121.2(13) . . ?
C133 C134 C137 117.7(12) . . ?
C85 C86 C87 120.9(13) . . ?
C85 C86 O39 124.2(11) . . ?
C87 C86 O39 114.9(11) . . ?
C61 O26 C58 118.5(12) . . ?
C98 C97 C102 116.6(13) . . ?
C98 C97 C96 121.7(12) . . ?
C102 C97 C96 121.5(12) . . ?
C5 C4 C3 117.6(14) . . ?
O31 C75 C80 122.2(14) . . ?
O31 C75 C76 117.1(14) . . ?
C80 C75 C76 120.8(14) . . ?
C117 O49 C114 116.2(11) . . ?
O51 C123 O50 122.4(12) . . ?
O51 C123 C120 118.0(13) . . ?
O50 C123 C120 119.4(14) . . ?
C111 C116 C115 118.6(13) . . ?
O8 C15 O7 123.1(11) . . ?
O8 C15 C16 118.7(12) . . ?
O7 C15 C16 118.0(12) . . ?
C8 O3 C5 121.6(12) . . ?
C55 C56 C57 122.6(13) . . ?
O13 C28 O12 122.9(12) . . ?
O13 C28 C29 121.6(12) . . ?
O12 C28 C29 115.5(11) . . ?
C115 C114 C113 122.2(14) . . ?
C115 C114 O49 118.9(15) . . ?
C113 C114 O49 118.7(15) . . ?
C65 C66 C61 122.4(15) . . ?
C122 C121 C120 119.6(13) . . ?
C55 C60 C59 119.1(13) . . ?
O23 C666 O22 120.4(12) . . ?
O23 C666 C51 121.6(14) . . ?
O22 C666 C51 118.0(13) . . ?
O23 C666 Y7 72.7(7) . 3_464 ?
O22 C666 Y7 48.3(6) . 3_464 ?
C51 C666 Y7 163.4(10) . 3_464 ?
C91 C92 C93 115.8(12) . . ?
C91 C92 C95 125.1(13) . . ?
C93 C92 C95 119.1(12) . . ?
C2 C7 C6 119.7(14) . . ?
C134 C135 C136 119.9(16) . . ?
C79 C78 C77 117.1(12) . . ?
C79 C78 C81 121.6(13) . . ?
C77 C78 C81 121.2(11) . . ?
C74 C69 C70 117.0(13) . . ?
C74 C69 C68 119.5(13) . . ?
C70 C69 C68 123.5(12) . . ?
C62 C63 C64 121.2(14) . . ?
C2 C3 C4 121.9(13) . . ?
O53 C124 O52 122.3(12) . . ?
O53 C124 C125 120.4(12) . . ?
O52 C124 C125 117.3(12) . . ?
O53 C124 Y8 45.9(6) . 4_675 ?
O52 C124 Y8 76.4(7) . 4_675 ?
C125 C124 Y8 166.3(10) . 4_675 ?
C103 O44 C100 121.9(13) . . ?
O40 C95 O41 124.6(14) . . ?
O40 C95 C92 120.5(13) . . ?
O41 C95 C92 114.9(12) . . ?
C77 C76 C75 120.9(14) . . ?
C131 C136 C135 119.3(16) . . ?
C121 C122 C117 121.1(14) . . ?
C105 C106 C107 121.0(16) . . ?
C105 C106 C109 120.1(15) . . ?
C107 C106 C109 118.9(15) . . ?
C122 C117 C118 120.0(12) . . ?
C122 C117 O49 124.4(13) . . ?
C118 C117 O49 115.2(12) . . ?
O32 C81 O33 124.1(12) . . ?
O32 C81 C78 119.2(12) . . ?
O33 C81 C78 116.6(10) . . ?
C51 C52 C53 123.2(16) . . ?
C118 C119 C120 122.4(13) . . ?
C136 C131 O54 120.9(17) . . ?
C136 C131 C132 120.1(15) . . ?
O54 C131 C132 118.5(17) . . ?
C131 O54 C128 119.6(12) . . ?
C99 C98 C97 122.5(14) . . ?
C114 C115 C116 120.5(15) . . ?
C11 C12 C13 120.5(14) . . ?
O55 C137 O56 122.3(13) . . ?
O55 C137 C134 121.1(14) . . ?
O56 C137 C134 116.5(13) . . ?
O55 C137 Y1 73.8(8) . 1_465 ?
O56 C137 Y1 48.7(6) . 1_465 ?
C134 C137 Y1 163.7(10) . 1_465 ?
O19 C41 O20 117.7(11) . . ?
O19 C41 C42 119.9(12) . . ?
O20 C41 C42 122.3(12) . . ?
O19 C41 Y5 53.3(6) . 5 ?
O20 C41 Y5 64.9(6) . 5 ?
C42 C41 Y5 168.6(10) . 5 ?
C89 C94 C93 118.6(16) . . ?
C39 C34 C35 119.1(15) . . ?
C39 C34 O14 123.8(18) . . ?
C35 C34 O14 117.0(18) . . ?
C90 C89 C94 121.2(14) . . ?
C90 C89 O39 118.3(13) . . ?
C94 C89 O39 119.8(15) . . ?
O48 C110 O47 123.6(13) . . ?
O48 C110 C111 119.3(12) . . ?
O47 C110 C111 117.0(12) . . ?
C25 C24 C23 121(2) . . ?
C102 C101 C100 119.6(15) . . ?
C75 C80 C79 118.7(14) . . ?
C33 C171 C29 124.6(14) . . ?
O1 C1 O2 122.5(13) . . ?
O1 C1 C2 118.2(12) . . ?
O2 C1 C2 118.9(12) . . ?
O1 C1 Y2 58.5(7) . 5_545 ?
O2 C1 Y2 65.1(8) . 5_545 ?
C2 C1 Y2 162.9(10) . 5_545 ?
C129 C128 O54 126.4(13) . . ?
C129 C128 C127 121.2(13) . . ?
O54 C128 C127 112.4(13) . . ?
C42 C47 C46 123.6(15) . . ?
C89 C90 C91 118.9(14) . . ?
O3 C8 C9 116.8(15) . . ?
O3 C8 C13 123.2(15) . . ?
C9 C8 C13 119.9(13) . . ?
C100 C99 C98 118.1(14) . . ?
C32 C31 C30 119.8(15) . . ?
C45 C46 C47 120.0(15) . . ?
C128 C129 C130 116.2(14) . . ?
C119 C118 C117 119.4(14) . . ?
C31 C32 C33 120.1(13) . . ?
C31 C32 O14 125.2(13) . . ?
C33 C32 O14 114.6(13) . . ?
C52 C51 C50 115.5(13) . . ?
C52 C51 C666 122.5(13) . . ?
C50 C51 C666 122.0(14) . . ?
C134 C133 C132 118.1(15) . . ?
C76 C77 C78 120.6(12) . . ?
C58 C57 C56 118.0(13) . . ?
C71 C70 C69 121.4(14) . . ?
C90 C91 C92 124.2(15) . . ?
C21 C16 C17 118.4(13) . . ?
C21 C16 C15 122.0(14) . . ?
C17 C16 C15 119.4(12) . . ?
C45 C44 C43 121.2(13) . . ?
C70 C71 C72 120.1(15) . . ?
C3 C2 C7 119.5(14) . . ?
C3 C2 C1 119.7(12) . . ?
C7 C2 C1 120.5(14) . . ?
C48 C49 C50 117.9(15) . . ?
C141 N2 C142 120.2(17) . . ?
C141 N2 C143 119.5(17) . . ?
C142 N2 C143 120.0(17) . . ?
O16 C40 O15 123.4(13) . . ?
O16 C40 C37 119.4(12) . . ?
O15 C40 C37 117.2(14) . . ?
C103 C108 C107 118.8(19) . . ?
O57 C138 N1 127.9(17) . . ?
C35 C36 C37 118.9(17) . . ?
C22 C23 C24 119.7(17) . . ?
C23 C22 C172 120.8(16) . . ?
C23 C22 O9 117(2) . . ?
C172 C22 O9 121(2) . . ?
C63 C62 C61 118.9(14) . . ?
C49 C48 C53 122.0(14) . . ?
C49 C48 O21 121.1(13) . . ?
C53 C48 O21 116.6(15) . . ?
C49 C50 C51 123.0(16) . . ?
O43 C96 O42 120.5(15) . . ?
O43 C96 C97 119.0(13) . . ?
O42 C96 C97 120.5(13) . . ?
C106 C105 C104 120.0(18) . . ?
C103 C104 C105 117.2(19) . . ?
C20 C19 C18 121.4(15) . . ?
C20 C19 O9 126.1(15) . . ?
C18 C19 O9 112.4(15) . . ?
C58 C59 C60 120.5(14) . . ?
O34 C141 N2 123.1(17) . . ?
C22 C172 C26 119(2) . . ?
C16 C21 C20 120.8(16) . . ?
C52 C53 C48 118.3(18) . . ?
C171 C33 C32 117.4(15) . . ?
C34 C35 C36 122.5(19) . . ?
C21 C20 C19 119.2(15) . . ?
C130 C125 C126 117.2(12) . . ?
C130 C125 C124 120.6(12) . . ?
C126 C125 C124 122.1(12) . . ?
C56 C55 C60 118.7(12) . . ?
C56 C55 C54 120.2(12) . . ?
C60 C55 C54 121.1(12) . . ?
C84 C83 C88 119.5(12) . . ?
C84 C83 C82 120.4(11) . . ?
C88 C83 C82 119.9(11) . . ?
C47 C42 C43 117.6(12) . . ?
C47 C42 C41 122.0(13) . . ?
C43 C42 C41 120.4(11) . . ?
C10 C11 C12 119.0(13) . . ?
C10 C11 C14 121.5(13) . . ?
C12 C11 C14 119.6(13) . . ?
O38 C82 O37 124.5(12) . . ?
O38 C82 C83 118.6(12) . . ?
O37 C82 C83 116.9(11) . . ?
C38 C37 C36 117.5(14) . . ?
C38 C37 C40 120.7(14) . . ?
C36 C37 C40 121.8(14) . . ?
C112 C113 C114 118.4(14) . . ?
C66 C65 C64 118.6(15) . . ?
C83 C84 C85 120.6(12) . . ?
C125 C130 C129 124.3(14) . . ?
C30 C29 C171 117.0(12) . . ?
C30 C29 C28 119.8(12) . . ?
C171 C29 C28 123.1(12) . . ?
C63 C64 C65 119.9(13) . . ?
C63 C64 C67 122.6(12) . . ?
C65 C64 C67 117.5(13) . . ?
O21 C45 C46 125.7(14) . . ?
O21 C45 C44 116.3(13) . . ?
C46 C45 C44 117.8(12) . . ?
C10 C9 C8 120.0(15) . . ?
C34 O14 C32 118.2(12) . . ?
C73 C72 C71 118.7(12) . . ?
C73 C72 O31 125.9(14) . . ?
C71 C72 O31 115.4(14) . . ?
O27 C67 O28 117.9(13) . . ?
O27 C67 C64 122.9(14) . . ?
O28 C67 C64 119.2(13) . . ?
C42 C43 C44 119.5(12) . . ?
C86 C85 C84 118.6(11) . . ?
C22 O9 C19 119.1(14) . . ?
O11 C27 O10 124.9(11) . . ?
O11 C27 C25 117.0(13) . . ?
O10 C27 C25 118.1(14) . . ?
O45 C109 O46 123.2(14) . . ?
O45 C109 C106 117.6(12) . . ?
O46 C109 C106 119.1(13) . . ?
O45 C109 Y8 52.2(7) . 1_565 ?
O46 C109 Y8 71.1(8) . 1_565 ?
C106 C109 Y8 169.7(10) . 1_565 ?
C29 C30 C31 120.7(15) . . ?
C119 C120 C121 117.4(11) . . ?
C119 C120 C123 124.9(13) . . ?
C121 C120 C123 117.3(13) . . ?
C94 C93 C92 121.0(13) . . ?
C87 C88 C83 119.5(12) . . ?
C5 C6 C7 118.4(13) . . ?
C104 C103 C108 124.7(19) . . ?
C104 C103 O44 118(2) . . ?
C108 C103 O44 117(2) . . ?
C17 C18 C19 117.7(16) . . ?
C18 C17 C16 122.3(14) . . ?
C57 C58 C59 121.0(13) . . ?
C57 C58 O26 115.4(13) . . ?
C59 C58 O26 123.3(14) . . ?
C39 C38 C37 121.9(18) . . ?
C34 C39 C38 120.0(18) . . ?
C69 C74 C73 120.5(15) . . ?
O26 C61 C66 124.0(15) . . ?
O26 C61 C62 117.0(14) . . ?
C66 C61 C62 118.9(13) . . ?
C8 C13 C12 118.9(14) . . ?
C133 C132 C131 121.3(16) . . ?
C25 C26 C172 124.1(19) . . ?
C101 C100 C99 121.1(15) . . ?
C101 C100 O44 124.2(14) . . ?
C99 C100 O44 114.5(15) . . ?
C80 C79 C78 121.7(14) . . ?
C72 C73 C74 121.9(15) . . ?
C6 C5 C4 122.9(14) . . ?
C6 C5 O3 122.5(14) . . ?
C4 C5 O3 114.3(14) . . ?
C106 C107 C108 118.2(19) . . ?

_refine_diff_density_max         1.190
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.094




# start Validation Reply Form
_vrf_PLAT220_YOBA                
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: This is attributed to the higher degree of movement of some of the
aromatic rings, as well as the presence of coordinated solvent molecules with
flexible parts.
;
_vrf_PLAT341_YOBA                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02069 Ang.
RESPONSE: The crystals scattered poorly, limiting the collection of high-
resolution data.
;
# end Validation Reply Form
