# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1437868'
_audit_update_record             
;
2015-11-19 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

#==============================================================================


# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C35 H25 O20 S5), Cl, Yb7, 64(H2 O)'
_chemical_formula_sum            'C140 H228 Cl O144 S20 Yb7'
_chemical_formula_weight         6103.14

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   15.3316(6)
_cell_length_b                   19.0247(5)
_cell_length_c                   21.5272(9)
_cell_angle_alpha                78.723(3)
_cell_angle_beta                 71.130(4)
_cell_angle_gamma                73.949(3)
_cell_volume                     5670.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8876
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      67.04

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             3047
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.920
_shelx_estimated_absorpt_T_min   0.330
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            39802
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         67.154
_diffrn_reflns_theta_full        67.155
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             19091
_reflns_number_gt                10156
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0800P)²+220.0000P] 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         19091
_refine_ls_number_parameters     1300
_refine_ls_number_restraints     467
_refine_ls_R_factor_all          0.2174
_refine_ls_R_factor_gt           0.1521
_refine_ls_wR_factor_ref         0.3680
_refine_ls_wR_factor_gt          0.3364
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.33456(9) 0.21313(9) 0.07534(7) 0.0864(5) Uani 1 1 d D . . . .
O01W O 0.2128(16) 0.2175(13) 0.1911(10) 0.127(7) Uani 1 1 d . U . . .
O02W O 0.1851(11) 0.3195(11) 0.0781(8) 0.093(5) Uani 1 1 d . U . . .
O03W O 0.4003(17) 0.1257(11) 0.1639(11) 0.132(7) Uani 1 1 d . U . . .
O04W O 0.2230(12) 0.1387(9) 0.0814(9) 0.093(5) Uani 1 1 d . U . . .
O05W O 0.2967(13) 0.2337(10) -0.0426(8) 0.099(6) Uani 1 1 d . . . . .
O06W O 0.4154(15) 0.1024(11) 0.0181(12) 0.127(7) Uani 1 1 d . . . . .
O07W O 0.372(3) 0.3385(16) 0.0068(18) 0.093(8) Uiso 0.5 1 d D . P A 1
O08W O 0.5043(17) 0.212(3) 0.0167(19) 0.104(9) Uiso 0.5 1 d D . P A 1
O09W O 0.355(3) 0.3320(16) -0.0104(17) 0.093(8) Uiso 0.5 1 d D . P A 2
O10W O 0.5041(17) 0.219(3) 0.044(2) 0.104(9) Uiso 0.5 1 d D . P A 2
Cl1 Cl 0.4845(11) 0.6887(8) -0.0595(7) 0.101(4) Uiso 0.5 1 d . . P B 2
Yb2 Yb 0.0363(2) 0.44415(19) 0.46633(19) 0.1063(11) Uani 0.5 1 d . . P C 1
O11W O 0.210(5) 0.454(4) 0.352(4) 0.14(2) Uiso 0.3333 1 d . . P C 1
O12W O 0.178(2) 0.3439(17) 0.4586(15) 0.078(8) Uiso 0.5 1 d . . P C 1
O13W O 0.014(3) 0.432(2) 0.3525(19) 0.110(12) Uiso 0.5 1 d . . P C 1
O14W O -0.004(2) 0.3197(17) 0.4634(14) 0.070(8) Uiso 0.5 1 d . . P C 1
Yb31 Yb 0.1163(2) 0.90409(18) 0.42439(16) 0.0579(8) Uani 0.3333 1 d . . P D 1
O15W O 0.283(3) 0.907(2) 0.4169(19) 0.054(9) Uiso 0.3333 1 d . . P D 1
O16W O 0.022(2) 0.8196(18) 0.4255(18) 0.083(9) Uiso 0.5 1 d . . P D 1
O17W O 0.095(3) 1.009(2) 0.490(2) 0.070(12) Uiso 0.3333 1 d . . P D 1
O18W O 0.229(3) 0.771(2) 0.4184(18) 0.100(11) Uiso 0.5 1 d . . P D 1
O19W O 0.146(3) 0.845(2) 0.527(2) 0.062(10) Uiso 0.3333 1 d . . P D 1
Yb41 Yb 0.3484(3) 0.6441(2) 0.12359(18) 0.0695(10) Uani 0.3333 1 d . . P E 1
O20W O 0.483(2) 0.5299(18) 0.0709(17) 0.075(9) Uiso 0.5 1 d . . P E 1
O21W O 0.221(3) 0.601(2) 0.208(2) 0.062(10) Uiso 0.3333 1 d . . P E 1
O22W O 0.4007(17) 0.6825(13) 0.0050(12) 0.080(7) Uiso 0.6667 1 d . . P E 1
O23W O 0.305(4) 0.754(3) 0.130(3) 0.092(15) Uiso 0.3333 1 d . . P E 1
O24W O 0.279(4) 0.618(3) 0.275(3) 0.091(15) Uiso 0.3333 1 d . . P E 1
Yb32 Yb 0.16532(16) 0.73299(10) 0.43537(12) 0.0870(7) Uani 0.6667 1 d . . P F 2
O25W O 0.1875(16) 0.6964(13) 0.5564(11) 0.077(6) Uiso 0.6667 1 d . . P F 2
O26W O 0.3348(16) 0.6997(13) 0.4368(11) 0.079(6) Uiso 0.6667 1 d . . P F 2
O27W O 0.157(2) 0.8500(19) 0.4709(18) 0.088(10) Uiso 0.5 1 d . . P F 2
O28W O 0.276(3) 0.668(2) 0.3280(18) 0.097(11) Uiso 0.5 1 d . . P F 2
O29W O 0.263(4) 0.813(3) 0.341(2) 0.147(17) Uiso 0.5 1 d . . P F 2
O30W O 0.058(2) 0.8343(19) 0.3773(19) 0.090(10) Uiso 0.5 1 d . . P F 2
O31W O 0.010(3) 0.742(2) 0.5198(19) 0.103(11) Uiso 0.5 1 d . . P F 2
Yb42 Yb 0.22034(15) 0.53049(11) 0.21786(11) 0.0884(7) Uani 0.6667 1 d . . P A 2
O32W O 0.0547(17) 0.5812(14) 0.1959(12) 0.085(7) Uiso 0.6667 1 d . . P A 2
O33W O 0.3732(19) 0.5583(15) 0.1619(13) 0.097(8) Uiso 0.6667 1 d . . P A 2
O34W O 0.184(3) 0.663(2) 0.160(2) 0.115(13) Uiso 0.5 1 d . . P A 2
O35W O 0.152(3) 0.436(2) 0.171(2) 0.113(12) Uiso 0.5 1 d . . P A 2
O36W O 0.309(3) 0.498(3) 0.308(2) 0.131(15) Uiso 0.5 1 d . . P A 2
O37W O 0.128(4) 0.439(3) 0.299(2) 0.145(17) Uiso 0.5 1 d . . P A 2
O38W O 0.0387(11) 0.1566(8) 0.1666(9) 0.086(5) Uani 1 1 d . U . . .
O39W O 0.5357(15) 0.2791(10) 0.3413(9) 0.116(7) Uani 1 1 d . . . . .
O40W O 0.3045(15) 0.1178(12) -0.0982(9) 0.116(6) Uani 1 1 d . U . . .
O41W O -0.0182(18) 0.7332(14) 0.1692(11) 0.160(9) Uani 1 1 d . U . . .
O42W O 0.088(3) 0.810(2) 0.2334(18) 0.101(11) Uiso 0.5 1 d . . P . .
O43W O 0.177(3) 0.937(3) 0.198(2) 0.144(16) Uiso 0.5 1 d . . P . .
O44W O 0.354(2) 0.3482(19) 0.3561(17) 0.092(10) Uiso 0.5 1 d . . P . .
O45W O 0.020(3) 0.216(3) 0.359(2) 0.140(16) Uiso 0.5 1 d . . P . .
O46W O 0.464(3) -0.050(3) 0.089(2) 0.140(16) Uiso 0.5 1 d . . P G 1
O47W O 0.111(3) 0.466(3) 0.235(2) 0.083(13) Uiso 0.3333 1 d . . P H 1
O48W O 0.295(4) 0.080(3) 0.297(2) 0.147(17) Uiso 0.5 1 d . . P I 2
O49W O 0.306(2) 0.9254(19) 0.4524(17) 0.089(10) Uiso 0.5 1 d . . P J 2
O50W O 0.479(5) 0.513(4) 0.040(3) 0.18(2) Uiso 0.5 1 d . . P K 2
O51W O 0.044(3) 1.070(3) 0.480(2) 0.124(14) Uiso 0.5 1 d . . P L 2
O52W O 0.4327(16) 0.7613(13) 0.3352(11) 0.047(6) Uiso 0.5 1 d . . P M 2
O53W O 0.2272(18) 0.7646(14) 0.6300(13) 0.059(7) Uiso 0.5 1 d . . P N 2
O54W O 0.174(3) 0.288(3) 0.304(2) 0.133(15) Uiso 0.5 1 d . . P O 2
O55W O 0.482(3) -0.130(3) 0.119(2) 0.126(14) Uiso 0.5 1 d . . P P 2
O1A O -0.3095(7) 0.7400(6) 0.2828(5) 0.039(3) Uani 1 1 d . . . . .
C11A C -0.2328(10) 0.7208(8) 0.3053(7) 0.034(4) Uani 1 1 d . . . . .
C12A C -0.1946(10) 0.7696(9) 0.3237(8) 0.037(4) Uani 1 1 d . . . . .
C13A C -0.1123(11) 0.7438(9) 0.3409(8) 0.043(4) Uani 1 1 d . . . . .
H13A H -0.0854 0.7775 0.3518 0.052 Uiso 1 1 calc R U . . .
C14A C -0.0670(11) 0.6705(8) 0.3429(7) 0.046(4) Uani 1 1 d D . . . .
C15A C -0.1115(10) 0.6201(9) 0.3323(8) 0.037(4) Uani 1 1 d . . . . .
H15A H -0.0835 0.5689 0.3371 0.044 Uiso 1 1 calc R U . . .
C16A C -0.1921(10) 0.6430(8) 0.3156(7) 0.033(4) Uani 1 1 d . . . . .
S1A S 0.0397(3) 0.6357(3) 0.3637(3) 0.0626(14) Uani 1 1 d D . . . .
O11A O 0.0589(12) 0.6907(9) 0.3895(10) 0.070(3) Uiso 0.5 1 d D . P Q 1
O12A O 0.0283(13) 0.5722(9) 0.4117(9) 0.070(3) Uiso 0.5 1 d D . P C 1
O13A O 0.1118(10) 0.6138(11) 0.3047(7) 0.070(3) Uiso 0.5 1 d D . P Q 1
O14A O 0.0150(12) 0.6120(11) 0.4331(6) 0.070(3) Uiso 0.5 1 d D . P Q 2
O15A O 0.0949(11) 0.5779(9) 0.3255(9) 0.070(3) Uiso 0.5 1 d D . P A 2
O16A O 0.0856(12) 0.6958(8) 0.3493(10) 0.070(3) Uiso 0.5 1 d D . P F 2
C1A C -0.2461(12) 0.8516(9) 0.3259(9) 0.046(4) Uani 1 1 d . . . . .
H1AA H -0.3008 0.8611 0.3081 0.055 Uiso 1 1 calc R U . . .
H1AB H -0.2709 0.8620 0.3725 0.055 Uiso 1 1 calc R U . . .
O2A O -0.1918(8) 0.8753(6) 0.1899(6) 0.052(3) Uani 1 1 d . . . . .
C21A C -0.1618(11) 0.9167(9) 0.2213(9) 0.047(4) Uani 1 1 d . . . . .
C22A C -0.1122(12) 0.9710(9) 0.1868(10) 0.051(5) Uani 1 1 d . . . . .
C23A C -0.0828(14) 1.0074(9) 0.2219(13) 0.069(7) Uani 1 1 d . . . . .
H23A H -0.0491 1.0443 0.1991 0.083 Uiso 1 1 calc R U . . .
C24A C -0.1006(12) 0.9923(9) 0.2899(10) 0.065(6) Uani 1 1 d D . . . .
C25A C -0.1533(12) 0.9427(9) 0.3231(10) 0.052(5) Uani 1 1 d . . . . .
H25A H -0.1699 0.9344 0.3700 0.063 Uiso 1 1 calc R U . . .
C26A C -0.1838(11) 0.9027(8) 0.2874(9) 0.040(4) Uani 1 1 d . . . . .
S2A S -0.0622(5) 1.0380(3) 0.3371(4) 0.091(2) Uani 1 1 d D . . . .
O21A O 0.0058(12) 1.0758(10) 0.2916(9) 0.099(5) Uiso 0.6667 1 d D . P R 1
O22A O -0.1446(12) 1.0876(10) 0.3720(9) 0.099(5) Uiso 0.6667 1 d D . P R 1
O23A O -0.0213(13) 0.9824(10) 0.3818(9) 0.099(5) Uiso 0.6667 1 d D . P D 1
O24A O -0.039(3) 1.1035(13) 0.2966(11) 0.099(5) Uiso 0.3333 1 d D . P R 2
O25A O -0.1397(15) 1.0549(19) 0.3951(11) 0.099(5) Uiso 0.3333 1 d D . P R 2
O26A O 0.0186(18) 0.9884(12) 0.3531(16) 0.099(5) Uiso 0.3333 1 d D . P R 2
C2A C -0.0918(14) 0.9892(10) 0.1120(10) 0.060(5) Uani 1 1 d . . . . .
H2AA H -0.0868 1.0412 0.0998 0.071 Uiso 1 1 calc R U . . .
H2AB H -0.1459 0.9843 0.0990 0.071 Uiso 1 1 calc R U . . .
O3A O -0.0907(9) 0.8698(7) 0.0506(6) 0.061(4) Uani 1 1 d . . . . .
C31A C -0.0023(13) 0.8829(10) 0.0439(10) 0.055(5) Uani 1 1 d . . . . .
C32A C 0.0808(14) 0.8421(9) 0.0029(10) 0.056(5) Uani 1 1 d . . . . .
C33A C 0.1642(14) 0.8579(9) -0.0006(10) 0.063(6) Uani 1 1 d . . . . .
H33A H 0.2222 0.8300 -0.0256 0.075 Uiso 1 1 calc R U . . .
C34A C 0.1656(13) 0.9138(8) 0.0316(8) 0.060(5) Uani 1 1 d D . . . .
C35A C 0.0842(15) 0.9543(10) 0.0671(10) 0.068(6) Uani 1 1 d . . . . .
H35A H 0.0860 0.9930 0.0884 0.081 Uiso 1 1 calc R U . . .
C36A C -0.0007(14) 0.9400(9) 0.0727(9) 0.055(5) Uani 1 1 d . . . . .
S3A S 0.2757(4) 0.9369(3) 0.0204(3) 0.0799(19) Uani 1 1 d D . . . .
O31A O 0.2572(13) 0.9865(11) 0.0666(10) 0.080(4) Uiso 0.5 1 d D . P S 1
O32A O 0.3400(11) 0.8701(9) 0.0310(11) 0.080(4) Uiso 0.5 1 d D . P S 1
O33A O 0.3014(14) 0.9707(12) -0.0460(8) 0.080(4) Uiso 0.5 1 d D . P S 1
O34A O 0.3342(12) 0.9183(12) -0.0424(8) 0.080(4) Uiso 0.5 1 d D . P S 2
O35A O 0.2540(13) 1.0127(8) 0.0263(11) 0.080(4) Uiso 0.5 1 d D . P S 2
O36A O 0.3122(13) 0.8930(11) 0.0722(9) 0.080(4) Uiso 0.5 1 d D . P S 2
C3A C 0.0789(13) 0.7879(9) -0.0391(9) 0.056(5) Uani 1 1 d . . . . .
H3AA H 0.1375 0.7835 -0.0765 0.068 Uiso 1 1 calc R U . . .
H3AB H 0.0251 0.8095 -0.0580 0.068 Uiso 1 1 calc R U . . .
O4A O -0.0957(8) 0.7436(6) 0.0081(6) 0.053(3) Uani 1 1 d . . . . .
C41A C -0.0180(12) 0.6885(10) 0.0141(7) 0.041(4) Uani 1 1 d . . . . .
C42A C -0.0207(11) 0.6170(9) 0.0380(7) 0.036(4) Uani 1 1 d . . . . .
C43A C 0.0598(12) 0.5676(9) 0.0463(8) 0.040(4) Uani 1 1 d . . . . .
H43A H 0.0564 0.5187 0.0656 0.048 Uiso 1 1 calc R U . . .
C44A C 0.1470(12) 0.5873(9) 0.0272(7) 0.042(4) Uani 1 1 d D . . . .
C45A C 0.1495(13) 0.6596(10) 0.0001(8) 0.045(4) Uani 1 1 d . . . . .
H45A H 0.2083 0.6737 -0.0140 0.054 Uiso 1 1 calc R U . . .
C46A C 0.0706(13) 0.7103(10) -0.0067(8) 0.045(4) Uani 1 1 d . . . . .
S4A S 0.2459(4) 0.5236(3) 0.0412(3) 0.0639(14) Uani 1 1 d D . . . .
O41A O 0.2153(14) 0.4596(9) 0.0783(11) 0.091(4) Uiso 0.5 1 d D . P T 1
O42A O 0.3124(12) 0.5078(12) -0.0198(8) 0.091(4) Uiso 0.5 1 d D . P T 1
O43A O 0.2827(14) 0.5547(11) 0.0795(11) 0.091(4) Uiso 0.5 1 d D . P E 1
O44A O 0.2413(15) 0.4535(8) 0.0298(12) 0.091(4) Uiso 0.5 1 d D . P T 2
O45A O 0.3275(11) 0.5446(12) -0.0051(10) 0.091(4) Uiso 0.5 1 d D . P T 2
O46A O 0.2466(15) 0.5228(12) 0.1065(8) 0.091(4) Uiso 0.5 1 d D . P A 2
C4A C -0.1123(11) 0.5887(9) 0.0581(7) 0.039(4) Uani 1 1 d . . . . .
H4AA H -0.1670 0.6309 0.0572 0.046 Uiso 1 1 calc R U . . .
H4AB H -0.1077 0.5562 0.0258 0.046 Uiso 1 1 calc R U . . .
O5A O -0.2118(7) 0.6586(6) 0.1702(5) 0.039(3) Uani 1 1 d . . . . .
C51A C -0.1796(10) 0.5855(8) 0.1838(8) 0.034(4) Uani 1 1 d . . . . .
C52A C -0.1906(10) 0.5501(9) 0.2457(7) 0.032(3) Uani 1 1 d . . . . .
C53A C -0.1494(11) 0.4734(8) 0.2534(8) 0.036(4) Uani 1 1 d . . . . .
H53A H -0.1549 0.4478 0.2966 0.043 Uiso 1 1 calc R U . . .
C54A C -0.1021(9) 0.4362(8) 0.2001(6) 0.037(4) Uani 1 1 d D . . . .
C55A C -0.0920(11) 0.4722(8) 0.1361(8) 0.039(4) Uani 1 1 d . . . . .
H55A H -0.0600 0.4454 0.0991 0.047 Uiso 1 1 calc R U . . .
C56A C -0.1286(11) 0.5461(9) 0.1270(8) 0.037(4) Uani 1 1 d . . . . .
S5A S -0.0480(3) 0.3409(2) 0.2126(2) 0.0553(12) Uani 1 1 d D . . . .
O51A O -0.0902(11) 0.3142(8) 0.2800(6) 0.067(3) Uiso 0.6667 1 d D . P U 1
O52A O -0.0673(11) 0.3046(8) 0.1669(7) 0.067(3) Uiso 0.6667 1 d D . P U 1
O53A O 0.0519(8) 0.3347(8) 0.1987(8) 0.067(3) Uiso 0.6667 1 d D . P U 1
O54A O -0.1213(12) 0.3047(9) 0.2545(12) 0.067(3) Uiso 0.3333 1 d D . P U 2
O55A O -0.0077(18) 0.3146(10) 0.1488(7) 0.067(3) Uiso 0.3333 1 d D . P U 2
O56A O 0.0240(15) 0.3350(10) 0.2443(13) 0.067(3) Uiso 0.3333 1 d D . P U 2
C5A C -0.2423(10) 0.5892(8) 0.3046(8) 0.034(3) Uani 1 1 d . . . . .
H5AA H -0.2522 0.5523 0.3441 0.040 Uiso 1 1 calc R U . . .
H5AB H -0.3055 0.6167 0.3002 0.040 Uiso 1 1 calc R U . . .
O1B O 0.7887(13) 0.2365(15) 0.1986(9) 0.056(5) Uiso 0.5 1 d D . P A 1
C11B C 0.7038(12) 0.2590(15) 0.1863(7) 0.035(4) Uiso 0.5 1 d DG . P A 1
C12B C 0.6614(16) 0.3343(14) 0.1831(13) 0.043(5) Uiso 0.5 1 d G . P A 1
C13B C 0.5735(16) 0.3599(12) 0.1705(13) 0.073(7) Uiso 0.5 1 d G . P A 1
H13B H 0.5447 0.4111 0.1684 0.087 Uiso 0.5 1 calc R U P A 1
C14B C 0.5279(12) 0.3104(14) 0.1609(5) 0.077(8) Uiso 0.5 1 d DG . P A 1
C15B C 0.5703(16) 0.2351(14) 0.1641(14) 0.083(9) Uiso 0.5 1 d G . P A 1
H15B H 0.5393 0.2014 0.1576 0.099 Uiso 0.5 1 calc R U P A 1
C16B C 0.6582(17) 0.2095(13) 0.1768(14) 0.061(6) Uiso 0.5 1 d G . P A 1
S1B S 0.4100(9) 0.3516(6) 0.1450(5) 0.080(2) Uiso 0.5 1 d D . P A 1
O11B O 0.376(2) 0.2848(13) 0.1430(12) 0.127(11) Uiso 0.5 1 d D . P A 1
O12B O 0.3532(13) 0.3928(11) 0.2040(9) 0.061(5) Uiso 0.5 1 d D . P A 1
O13B O 0.4333(14) 0.3987(11) 0.0802(8) 0.071(6) Uiso 0.5 1 d D . P A 1
O1' O 0.7796(13) 0.2381(15) 0.1723(9) 0.056(5) Uiso 0.5 1 d D . P A 2
C11' C 0.6880(13) 0.2677(14) 0.1750(7) 0.035(4) Uiso 0.5 1 d DG . P A 2
C12' C 0.6458(15) 0.3422(14) 0.1704(14) 0.043(5) Uiso 0.5 1 d G . P A 2
C13' C 0.5505(16) 0.3657(12) 0.1737(14) 0.073(7) Uiso 0.5 1 d G . P A 2
H13' H 0.5216 0.4168 0.1706 0.087 Uiso 0.5 1 calc R U P A 2
C14' C 0.4975(13) 0.3145(13) 0.1816(5) 0.077(8) Uiso 0.5 1 d DG . P A 2
C15' C 0.5397(16) 0.2399(13) 0.1862(12) 0.083(9) Uiso 0.5 1 d G . P A 2
H15' H 0.5033 0.2049 0.1917 0.099 Uiso 0.5 1 calc R U P A 2
C16' C 0.6349(16) 0.2165(12) 0.1829(13) 0.061(6) Uiso 0.5 1 d G . P A 2
S1' S 0.3725(9) 0.3343(6) 0.1879(5) 0.080(2) Uiso 0.5 1 d D . P A 2
O11' O 0.3277(16) 0.2929(13) 0.2538(10) 0.127(11) Uiso 0.5 1 d D . P A 2
O12' O 0.3371(15) 0.4170(9) 0.1871(11) 0.061(5) Uiso 0.5 1 d D . P A 2
O13' O 0.3661(15) 0.3051(12) 0.1293(10) 0.071(6) Uiso 0.5 1 d D . P A 2
C1B C 0.7124(13) 0.3944(9) 0.1714(9) 0.053(5) Uani 1 1 d . . . . .
H1BA H 0.7262 0.4148 0.1242 0.064 Uiso 0.5 1 calc R U P A 1
H1BB H 0.7734 0.3741 0.1820 0.064 Uiso 0.5 1 calc R U P A 1
H1BC H 0.7648 0.3651 0.1896 0.064 Uiso 0.5 1 calc R U P A 2
H1BD H 0.7402 0.4160 0.1258 0.064 Uiso 0.5 1 calc R U P A 2
O2B O 0.6703(8) 0.3753(6) 0.3097(6) 0.045(3) Uani 1 1 d . . . . .
C21B C 0.6356(10) 0.4417(9) 0.2820(8) 0.036(4) Uani 1 1 d . . . . .
C22B C 0.5846(10) 0.5018(8) 0.3203(8) 0.035(4) Uani 1 1 d . . . . .
C23B C 0.5489(10) 0.5673(8) 0.2890(8) 0.036(4) Uani 1 1 d . . . . .
H23B H 0.5116 0.6062 0.3147 0.043 Uiso 1 1 calc R U . . .
C24B C 0.5645(9) 0.5795(8) 0.2222(6) 0.033(3) Uani 1 1 d D . . . .
C25B C 0.6177(11) 0.5245(10) 0.1835(9) 0.045(4) Uani 1 1 d . . . . .
H25B H 0.6302 0.5334 0.1368 0.053 Uiso 1 1 calc R U . . .
C26B C 0.6531(11) 0.4549(9) 0.2137(8) 0.041(4) Uani 1 1 d . . . . .
S2B S 0.5153(3) 0.6672(2) 0.1854(2) 0.0518(11) Uani 1 1 d D . . . .
O21B O 0.4320(10) 0.6991(8) 0.2346(7) 0.060(3) Uiso 0.5 1 d D . P E 1
O22B O 0.5859(11) 0.7096(8) 0.1660(9) 0.060(3) Uiso 0.5 1 d D . P E 1
O23B O 0.4923(13) 0.6548(9) 0.1292(7) 0.060(3) Uiso 0.5 1 d D . P E 1
O24B O 0.4140(8) 0.6782(9) 0.2128(9) 0.060(3) Uiso 0.5 1 d D . P E 2
O25B O 0.5512(13) 0.7199(7) 0.2033(9) 0.060(3) Uiso 0.5 1 d D . P E 2
O26B O 0.5447(13) 0.6635(9) 0.1156(6) 0.060(3) Uiso 0.5 1 d D . P E 2
C2B C 0.5744(11) 0.4891(9) 0.3939(8) 0.039(4) Uani 1 1 d . . . . .
H2BA H 0.6324 0.4543 0.4013 0.046 Uiso 1 1 calc R U . . .
H2BB H 0.5702 0.5364 0.4087 0.046 Uiso 1 1 calc R U . . .
O3B O 0.5875(7) 0.3391(6) 0.4545(5) 0.044(3) Uani 1 1 d . . . . .
C31B C 0.4994(11) 0.3853(9) 0.4660(7) 0.037(4) Uani 1 1 d . . . . .
C32B C 0.4213(12) 0.3604(9) 0.5104(8) 0.043(4) Uani 1 1 d . . . . .
C33B C 0.3332(11) 0.4072(10) 0.5190(8) 0.040(4) Uani 1 1 d . . . . .
H33B H 0.2790 0.3903 0.5466 0.049 Uiso 1 1 calc R U . . .
C34B C 0.3224(10) 0.4788(10) 0.4879(8) 0.044(4) Uani 1 1 d . . . . .
C35B C 0.3999(11) 0.5043(10) 0.4479(8) 0.041(4) Uani 1 1 d . . . . .
H35B H 0.3917 0.5538 0.4276 0.049 Uiso 1 1 calc R U . . .
C36B C 0.4892(11) 0.4591(9) 0.4367(7) 0.036(4) Uani 1 1 d . . . . .
S3B S 0.2084(4) 0.5362(4) 0.5090(3) 0.0774(18) Uani 1 1 d . . . . .
O31B O 0.2096(10) 0.5955(10) 0.4601(9) 0.087(5) Uani 1 1 d . . . . .
O32B O 0.1428(11) 0.4961(13) 0.5121(10) 0.123(8) Uani 1 1 d . . . . .
O33B O 0.1926(12) 0.5564(10) 0.5735(9) 0.103(6) Uani 1 1 d . . . . .
C3B C 0.4344(13) 0.2836(9) 0.5475(8) 0.047(4) Uani 1 1 d . . . . .
H3BA H 0.3834 0.2840 0.5898 0.057 Uiso 1 1 calc R U . . .
H3BB H 0.4954 0.2715 0.5583 0.057 Uiso 1 1 calc R U . . .
O4B O 0.5989(9) 0.1819(7) 0.4873(7) 0.059(4) Uani 1 1 d . . . . .
C41B C 0.5157(13) 0.1732(9) 0.4837(8) 0.045(4) Uani 1 1 d . . . . .
C42B C 0.5141(12) 0.1155(9) 0.4534(8) 0.045(4) Uani 1 1 d . . . . .
C43B C 0.4282(13) 0.1104(9) 0.4491(8) 0.047(4) Uani 1 1 d . . . . .
H43B H 0.4257 0.0722 0.4276 0.056 Uiso 1 1 calc R U . . .
C44B C 0.3459(12) 0.1605(8) 0.4759(7) 0.043(4) Uani 1 1 d D . . . .
C45B C 0.3473(13) 0.2160(10) 0.5060(8) 0.051(5) Uani 1 1 d . . . . .
H45B H 0.2902 0.2504 0.5235 0.061 Uiso 1 1 calc R U . . .
C46B C 0.4339(13) 0.2226(9) 0.5112(8) 0.047(5) Uani 1 1 d . . . . .
S4B S 0.2383(4) 0.1503(3) 0.4672(3) 0.0764(17) Uani 1 1 d D . . . .
O41B O 0.1671(11) 0.2097(11) 0.4942(12) 0.098(5) Uiso 0.5 1 d D . P V 1
O42B O 0.2544(14) 0.1503(14) 0.3986(8) 0.098(5) Uiso 0.5 1 d D . P V 1
O43B O 0.2255(14) 0.0807(10) 0.5034(11) 0.098(5) Uiso 0.5 1 d D . P V 1
O44B O 0.2490(14) 0.0738(8) 0.4678(12) 0.098(5) Uiso 0.5 1 d D . P V 2
O45B O 0.1656(11) 0.1796(13) 0.5218(10) 0.098(5) Uiso 0.5 1 d D . P V 2
O46B O 0.2307(14) 0.1910(13) 0.4058(9) 0.098(5) Uiso 0.5 1 d D . P V 2
C4B C 0.6027(14) 0.0602(10) 0.4252(9) 0.057(5) Uani 1 1 d . . . . .
H4BA H 0.6040 0.0132 0.4547 0.069 Uiso 1 1 calc R U . . .
H4BB H 0.6585 0.0782 0.4230 0.069 Uiso 1 1 calc R U . . .
O5B O 0.6908(10) 0.1424(7) 0.3115(6) 0.064(4) Uani 1 1 d . . . . .
C51B C 0.6506(14) 0.0904(8) 0.3003(9) 0.050(5) Uani 1 1 d . . . . .
C52B C 0.6542(13) 0.0832(9) 0.2384(9) 0.053(5) Uani 1 1 d . . . . .
C53B C 0.6119(13) 0.0330(9) 0.2287(9) 0.055(5) Uani 1 1 d . . . . .
H53B H 0.6137 0.0281 0.1852 0.066 Uiso 1 1 calc R U . . .
C54B C 0.5662(11) -0.0110(9) 0.2826(8) 0.057(5) Uani 1 1 d D . . . .
C55B C 0.5650(12) -0.0044(9) 0.3454(10) 0.051(5) Uani 1 1 d . . . . .
H55B H 0.5344 -0.0345 0.3820 0.061 Uiso 1 1 calc R U . . .
C56B C 0.6088(13) 0.0466(9) 0.3559(9) 0.052(5) Uani 1 1 d . . . . .
S5B S 0.5123(3) -0.0736(3) 0.2698(3) 0.0620(14) Uani 1 1 d D . . . .
O51B O 0.4639(14) -0.1023(11) 0.3310(8) 0.078(3) Uiso 0.5 1 d D . P W 1
O52B O 0.4525(13) -0.0355(10) 0.2321(10) 0.078(3) Uiso 0.5 1 d D . P W 1
O53B O 0.5838(12) -0.1271(9) 0.2361(10) 0.078(3) Uiso 0.5 1 d D . P W 1
O54B O 0.5358(15) -0.0757(11) 0.2028(7) 0.078(3) Uiso 0.5 1 d D . P W 2
O55B O 0.5458(14) -0.1409(8) 0.3024(10) 0.078(3) Uiso 0.5 1 d D . P W 2
O56B O 0.4156(9) -0.0490(11) 0.2967(10) 0.078(3) Uiso 0.5 1 d D . P W 2
C5B C 0.7029(17) 0.1309(12) 0.1786(11) 0.078(6) Uani 1 1 d . U . . .
H5BA H 0.7695 0.1239 0.1783 0.093 Uiso 0.5 1 calc R U P A 1
H5BB H 0.7038 0.1134 0.1379 0.093 Uiso 0.5 1 calc R U P A 1
H5BC H 0.7083 0.1128 0.1371 0.093 Uiso 0.5 1 calc R U P A 2
H5BD H 0.7672 0.1298 0.1799 0.093 Uiso 0.5 1 calc R U P A 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
Yb1 O04W 2.463(15) . ?
Yb1 O06W 2.46(2) . ?
Yb1 O10W 2.49(2) . ?
Yb1 O08W 2.50(2) . ?
Yb1 O11B 2.499(19) . ?
Yb1 O13' 2.505(17) . ?
Yb1 O03W 2.55(2) . ?
Yb1 O01W 2.59(2) . ?
Yb1 O02W 2.597(17) . ?
Yb1 O09W 2.65(2) . ?
Yb1 O07W 2.65(2) . ?
Yb1 O05W 2.716(19) . ?
O10W Cl1 1.92(4) 2_665 ?
Cl1 O10W 1.92(4) 2_665 ?
Yb2 O12W 2.45(3) . ?
Yb2 O12A 2.478(18) 2_566 ?
Yb2 O12A 2.478(14) . ?
Yb2 O32B 2.589(16) 2_566 ?
Yb2 Yb2 2.590(7) 2_566 ?
Yb2 O14W 2.62(3) . ?
Yb2 O32B 2.63(2) . ?
Yb2 O13W 2.64(4) . ?
Yb2 O11W 3.00(7) . ?
Yb31 O19W 2.39(4) . ?
Yb31 O16W 2.44(3) . ?
Yb31 O15W 2.53(4) . ?
Yb31 O23A 2.548(16) . ?
Yb31 O17W 2.55(4) . ?
Yb31 O18W 2.64(4) . ?
Yb41 O23W 2.03(5) . ?
Yb41 O23B 2.315(17) . ?
Yb41 O21W 2.41(4) . ?
Yb41 O22W 2.44(2) . ?
Yb41 O43A 2.646(16) . ?
Yb41 O20W 2.69(3) . ?
Yb41 O24W 3.07(5) . ?
Yb41 S2B 3.401(6) . ?
Yb32 O27W 2.45(3) . ?
Yb32 O31W 2.47(4) . ?
Yb32 O26W 2.51(2) . ?
Yb32 O31B 2.508(19) . ?
Yb32 O30W 2.58(4) . ?
Yb32 O29W 2.60(5) . ?
Yb32 O25W 2.67(2) . ?
Yb32 O28W 2.68(4) . ?
Yb32 O16A 2.808(17) . ?
Yb42 O46A 2.327(15) . ?
Yb42 O33W 2.41(3) . ?
Yb42 O12' 2.442(16) . ?
Yb42 O37W 2.58(5) . ?
Yb42 O34W 2.59(4) . ?
Yb42 O36W 2.60(5) . ?
Yb42 O32W 2.62(2) . ?
Yb42 O15A 2.619(15) . ?
Yb42 O35W 2.79(4) . ?
O50W O50W 1.76(12) 2_665 ?
O1A C11A 1.346(19) . ?
C11A C12A 1.40(2) . ?
C11A C16A 1.44(2) . ?
C12A C13A 1.36(2) . ?
C12A C1A 1.54(2) . ?
C13A C14A 1.37(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.410(19) . ?
C14A S1A 1.754(18) . ?
C15A C16A 1.33(2) . ?
C15A H15A 0.9500 . ?
C16A C5A 1.532(19) . ?
S1A O15A 1.410(12) . ?
S1A O11A 1.411(12) . ?
S1A O14A 1.429(12) . ?
S1A O13A 1.434(12) . ?
S1A O16A 1.437(12) . ?
S1A O12A 1.438(12) . ?
O12A Yb2 2.478(18) 2_566 ?
C1A C26A 1.49(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O2A C21A 1.38(2) . ?
C21A C26A 1.34(2) . ?
C21A C22A 1.40(2) . ?
C22A C23A 1.36(3) . ?
C22A C2A 1.53(3) . ?
C23A C24A 1.39(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.36(2) . ?
C24A S2A 1.77(2) . ?
C25A C26A 1.43(2) . ?
C25A H25A 0.9500 . ?
S2A O21A 1.429(13) . ?
S2A O26A 1.429(14) . ?
S2A O24A 1.432(14) . ?
S2A O22A 1.434(13) . ?
S2A O25A 1.436(14) . ?
S2A O23A 1.436(13) . ?
C2A C36A 1.54(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
O3A C31A 1.40(2) . ?
C31A C36A 1.36(3) . ?
C31A C32A 1.41(2) . ?
C32A C33A 1.37(3) . ?
C32A C3A 1.51(3) . ?
C33A C34A 1.39(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.35(2) . ?
C34A S3A 1.790(19) . ?
C35A C36A 1.37(3) . ?
C35A H35A 0.9500 . ?
S3A O32A 1.407(13) . ?
S3A O35A 1.408(13) . ?
S3A O34A 1.410(13) . ?
S3A O31A 1.412(13) . ?
S3A O33A 1.425(13) . ?
S3A O36A 1.426(13) . ?
C3A C46A 1.53(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
O4A C41A 1.37(2) . ?
C41A C42A 1.37(2) . ?
C41A C46A 1.44(2) . ?
C42A C43A 1.37(2) . ?
C42A C4A 1.544(19) . ?
C43A C44A 1.40(2) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.39(2) . ?
C44A S4A 1.731(18) . ?
C45A C46A 1.35(2) . ?
C45A H45A 0.9500 . ?
S4A O42A 1.405(14) . ?
S4A O46A 1.406(13) . ?
S4A O43A 1.425(14) . ?
S4A O44A 1.425(14) . ?
S4A O41A 1.426(13) . ?
S4A O45A 1.426(14) . ?
C4A C56A 1.52(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O5A C51A 1.348(18) . ?
C51A C52A 1.35(2) . ?
C51A C56A 1.44(2) . ?
C52A C53A 1.42(2) . ?
C52A C5A 1.48(2) . ?
C53A C54A 1.36(2) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.39(2) . ?
C54A S5A 1.781(16) . ?
C55A C56A 1.36(2) . ?
C55A H55A 0.9500 . ?
S5A O51A 1.437(11) . ?
S5A O55A 1.438(12) . ?
S5A O53A 1.438(11) . ?
S5A O54A 1.441(12) . ?
S5A O56A 1.444(12) . ?
S5A O52A 1.449(11) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
O1B C11B 1.349(3) . ?
C11B C16B 1.397(13) . ?
C11B C12B 1.397(13) . ?
C12B C13B 1.397(13) . ?
C12B C1B 1.50(3) . ?
C13B C14B 1.397(13) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.397(13) . ?
C14B S1B 1.87(2) . ?
C15B C16B 1.397(13) . ?
C15B H15B 0.9500 . ?
C16B C5B 1.46(3) . ?
S1B O13B 1.499(13) . ?
S1B O12B 1.511(13) . ?
S1B O11B 1.513(13) . ?
O1' C11' 1.348(3) . ?
C11' C12' 1.386(13) . ?
C11' C16' 1.386(13) . ?
C12' C13' 1.386(12) . ?
C12' C1B 1.62(3) . ?
C13' C14' 1.386(13) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.386(13) . ?
C14' S1' 1.81(2) . ?
C15' C16' 1.386(13) . ?
C15' H15' 0.9500 . ?
C16' C5B 1.68(3) . ?
S1' O12' 1.514(13) . ?
S1' O13' 1.514(13) . ?
S1' O11' 1.528(13) . ?
C1B C26B 1.51(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B H1BC 0.9900 . ?
C1B H1BD 0.9900 . ?
O2B C21B 1.331(19) . ?
C21B C26B 1.39(2) . ?
C21B C22B 1.43(2) . ?
C22B C23B 1.36(2) . ?
C22B C2B 1.52(2) . ?
C23B C24B 1.36(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.37(2) . ?
C24B S2B 1.775(16) . ?
C25B C26B 1.40(2) . ?
C25B H25B 0.9500 . ?
S2B O25B 1.433(11) . ?
S2B O26B 1.433(11) . ?
S2B O22B 1.435(11) . ?
S2B O21B 1.438(11) . ?
S2B O23B 1.441(11) . ?
S2B O24B 1.442(11) . ?
C2B C36B 1.52(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
O3B C31B 1.368(19) . ?
C31B C32B 1.40(2) . ?
C31B C36B 1.41(2) . ?
C32B C33B 1.37(2) . ?
C32B C3B 1.51(2) . ?
C33B C34B 1.38(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.37(2) . ?
C34B S3B 1.754(16) . ?
C35B C36B 1.37(2) . ?
C35B H35B 0.9500 . ?
S3B O31B 1.39(2) . ?
S3B O32B 1.40(2) . ?
S3B O33B 1.438(17) . ?
O32B Yb2 2.588(16) 2_566 ?
C3B C46B 1.52(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
O4B C41B 1.36(2) . ?
C41B C46B 1.38(2) . ?
C41B C42B 1.39(2) . ?
C42B C43B 1.38(2) . ?
C42B C4B 1.50(2) . ?
C43B C44B 1.38(2) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.35(2) . ?
C44B S4B 1.784(18) . ?
C45B C46B 1.41(3) . ?
C45B H45B 0.9500 . ?
S4B O41B 1.404(14) . ?
S4B O45B 1.414(14) . ?
S4B O42B 1.416(14) . ?
S4B O44B 1.416(14) . ?
S4B O46B 1.417(14) . ?
S4B O43B 1.428(14) . ?
C4B C56B 1.53(3) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O5B C51B 1.39(2) . ?
C51B C52B 1.35(3) . ?
C51B C56B 1.39(2) . ?
C52B C53B 1.37(3) . ?
C52B C5B 1.53(3) . ?
C53B C54B 1.40(2) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.37(2) . ?
C54B S5B 1.732(19) . ?
C55B C56B 1.41(2) . ?
C55B H55B 0.9500 . ?
S5B O54B 1.374(13) . ?
S5B O51B 1.377(13) . ?
S5B O52B 1.382(13) . ?
S5B O55B 1.383(13) . ?
S5B O53B 1.385(13) . ?
S5B O56B 1.386(13) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B H5BC 0.9900 . ?
C5B H5BD 0.9900 . ?

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
O04W Yb1 O06W 68.4(6) . . ?
O04W Yb1 O10W 145.7(11) . . ?
O06W Yb1 O10W 77.7(11) . . ?
O04W Yb1 O08W 136.3(11) . . ?
O06W Yb1 O08W 68.3(11) . . ?
O04W Yb1 O11B 142.3(7) . . ?
O06W Yb1 O11B 135.3(9) . . ?
O08W Yb1 O11B 77.0(11) . . ?
O04W Yb1 O13' 145.3(6) . . ?
O06W Yb1 O13' 141.4(7) . . ?
O10W Yb1 O13' 65.5(11) . . ?
O04W Yb1 O03W 92.8(7) . . ?
O06W Yb1 O03W 78.8(8) . . ?
O10W Yb1 O03W 75.2(11) . . ?
O08W Yb1 O03W 84.2(11) . . ?
O11B Yb1 O03W 70.3(8) . . ?
O13' Yb1 O03W 80.9(7) . . ?
O04W Yb1 O01W 72.2(6) . . ?
O06W Yb1 O01W 126.0(7) . . ?
O10W Yb1 O01W 128.2(11) . . ?
O08W Yb1 O01W 142.3(11) . . ?
O11B Yb1 O01W 70.2(7) . . ?
O13' Yb1 O01W 73.8(7) . . ?
O03W Yb1 O01W 67.8(7) . . ?
O04W Yb1 O02W 81.9(6) . . ?
O06W Yb1 O02W 137.6(6) . . ?
O10W Yb1 O02W 129.4(11) . . ?
O08W Yb1 O02W 129.4(11) . . ?
O11B Yb1 O02W 86.4(8) . . ?
O13' Yb1 O02W 78.5(6) . . ?
O03W Yb1 O02W 134.1(6) . . ?
O01W Yb1 O02W 67.2(6) . . ?
O04W Yb1 O09W 123.2(9) . . ?
O06W Yb1 O09W 109.3(11) . . ?
O10W Yb1 O09W 72.5(14) . . ?
O13' Yb1 O09W 71.2(10) . . ?
O03W Yb1 O09W 143.8(10) . . ?
O01W Yb1 O09W 122.9(11) . . ?
O02W Yb1 O09W 62.6(10) . . ?
O04W Yb1 O07W 134.5(9) . . ?
O06W Yb1 O07W 115.4(11) . . ?
O08W Yb1 O07W 63.4(14) . . ?
O11B Yb1 O07W 69.3(10) . . ?
O03W Yb1 O07W 132.6(10) . . ?
O01W Yb1 O07W 118.5(11) . . ?
O02W Yb1 O07W 66.0(10) . . ?
O04W Yb1 O05W 70.4(5) . . ?
O06W Yb1 O05W 70.6(7) . . ?
O10W Yb1 O05W 103.6(10) . . ?
O08W Yb1 O05W 90.1(10) . . ?
O11B Yb1 O05W 138.1(7) . . ?
O13' Yb1 O05W 127.8(6) . . ?
O03W Yb1 O05W 148.7(6) . . ?
O01W Yb1 O05W 126.8(6) . . ?
O02W Yb1 O05W 71.2(5) . . ?
O09W Yb1 O05W 57.3(9) . . ?
O07W Yb1 O05W 69.3(9) . . ?
Cl1 O10W Yb1 110.7(17) 2_665 . ?
O12W Yb2 O12A 96.9(8) . 2_566 ?
O12W Yb2 O12A 127.0(8) . . ?
O12A Yb2 O12A 117.0(4) 2_566 . ?
O12W Yb2 O32B 156.6(9) . 2_566 ?
O12A Yb2 O32B 75.7(6) 2_566 2_566 ?
O12A Yb2 O32B 75.0(6) . 2_566 ?
O12W Yb2 Yb2 133.8(7) . 2_566 ?
O12A Yb2 Yb2 58.5(4) 2_566 2_566 ?
O12A Yb2 Yb2 58.5(5) . 2_566 ?
O32B Yb2 Yb2 61.1(6) 2_566 2_566 ?
O12W Yb2 O14W 70.1(9) . . ?
O12A Yb2 O14W 88.5(8) 2_566 . ?
O12A Yb2 O14W 143.2(8) . . ?
O32B Yb2 O14W 87.4(8) 2_566 . ?
Yb2 Yb2 O14W 137.8(7) 2_566 . ?
O12W Yb2 O32B 77.2(9) . . ?
O12A Yb2 O32B 74.3(6) 2_566 . ?
O12A Yb2 O32B 74.9(6) . . ?
O32B Yb2 O32B 120.5(4) 2_566 . ?
Yb2 Yb2 O32B 59.4(5) 2_566 . ?
O14W Yb2 O32B 140.7(8) . . ?
O12W Yb2 O13W 95.8(11) . . ?
O12A Yb2 O13W 145.6(10) 2_566 . ?
O12A Yb2 O13W 78.9(10) . . ?
O32B Yb2 O13W 80.0(10) 2_566 . ?
Yb2 Yb2 O13W 127.2(9) 2_566 . ?
O14W Yb2 O13W 66.2(11) . . ?
O32B Yb2 O13W 139.9(10) . . ?
O12W Yb2 O11W 60.8(16) . . ?
O12A Yb2 O11W 145.4(15) 2_566 . ?
O12A Yb2 O11W 68.9(15) . . ?
O32B Yb2 O11W 134.9(15) 2_566 . ?
Yb2 Yb2 O11W 116.3(14) 2_566 . ?
O14W Yb2 O11W 105.8(16) . . ?
O32B Yb2 O11W 75.0(15) . . ?
O13W Yb2 O11W 67.5(17) . . ?
O19W Yb31 O16W 92.8(13) . . ?
O19W Yb31 O15W 72.6(13) . . ?
O16W Yb31 O15W 141.6(12) . . ?
O19W Yb31 O23A 139.0(11) . . ?
O16W Yb31 O23A 74.2(9) . . ?
O15W Yb31 O23A 138.8(10) . . ?
O19W Yb31 O17W 74.9(14) . . ?
O16W Yb31 O17W 135.8(13) . . ?
O15W Yb31 O17W 75.6(13) . . ?
O23A Yb31 O17W 87.7(11) . . ?
O19W Yb31 O18W 65.4(13) . . ?
O16W Yb31 O18W 72.8(11) . . ?
O15W Yb31 O18W 68.9(12) . . ?
O23A Yb31 O18W 139.6(9) . . ?
O17W Yb31 O18W 132.6(13) . . ?
O23W Yb41 O23B 85.9(15) . . ?
O23W Yb41 O21W 100.6(18) . . ?
O23B Yb41 O21W 130.1(10) . . ?
O23W Yb41 O22W 83.7(16) . . ?
O23B Yb41 O22W 87.7(7) . . ?
O21W Yb41 O22W 142.0(11) . . ?
O23W Yb41 O43A 131.4(15) . . ?
O23B Yb41 O43A 138.3(6) . . ?
O21W Yb41 O43A 68.6(11) . . ?
O22W Yb41 O43A 80.3(8) . . ?
O23W Yb41 O20W 148.6(16) . . ?
O23B Yb41 O20W 71.7(8) . . ?
O21W Yb41 O20W 110.6(12) . . ?
O22W Yb41 O20W 73.9(9) . . ?
O43A Yb41 O20W 66.6(8) . . ?
O23W Yb41 O24W 88.8(18) . . ?
O23B Yb41 O24W 90.3(10) . . ?
O21W Yb41 O24W 41.2(13) . . ?
O22W Yb41 O24W 172.3(11) . . ?
O43A Yb41 O24W 106.0(11) . . ?
O20W Yb41 O24W 112.5(12) . . ?
O23W Yb41 S2B 80.3(15) . . ?
O23B Yb41 S2B 19.4(4) . . ?
O21W Yb41 S2B 112.5(10) . . ?
O22W Yb41 S2B 105.4(6) . . ?
O43A Yb41 S2B 148.3(4) . . ?
O20W Yb41 S2B 84.7(7) . . ?
O24W Yb41 S2B 71.7(10) . . ?
O27W Yb32 O31W 83.0(12) . . ?
O27W Yb32 O26W 85.6(10) . . ?
O31W Yb32 O26W 135.5(10) . . ?
O27W Yb32 O31B 144.5(9) . . ?
O31W Yb32 O31B 92.3(10) . . ?
O26W Yb32 O31B 73.2(6) . . ?
O27W Yb32 O30W 73.0(11) . . ?
O31W Yb32 O30W 78.6(12) . . ?
O26W Yb32 O30W 137.7(10) . . ?
O31B Yb32 O30W 140.6(8) . . ?
O27W Yb32 O29W 68.5(14) . . ?
O31W Yb32 O29W 141.4(15) . . ?
O26W Yb32 O29W 69.6(12) . . ?
O31B Yb32 O29W 126.0(12) . . ?
O30W Yb32 O29W 68.7(14) . . ?
O27W Yb32 O25W 75.5(10) . . ?
O31W Yb32 O25W 69.4(10) . . ?
O26W Yb32 O25W 66.1(7) . . ?
O31B Yb32 O25W 70.0(6) . . ?
O30W Yb32 O25W 137.1(10) . . ?
O29W Yb32 O25W 123.9(12) . . ?
O27W Yb32 O28W 131.4(11) . . ?
O31W Yb32 O28W 142.9(12) . . ?
O26W Yb32 O28W 70.3(9) . . ?
O31B Yb32 O28W 67.7(9) . . ?
O30W Yb32 O28W 97.1(11) . . ?
O29W Yb32 O28W 63.8(14) . . ?
O25W Yb32 O28W 125.7(9) . . ?
O27W Yb32 O16A 133.1(9) . . ?
O31W Yb32 O16A 88.1(10) . . ?
O26W Yb32 O16A 128.9(7) . . ?
O31B Yb32 O16A 81.5(5) . . ?
O30W Yb32 O16A 60.2(8) . . ?
O29W Yb32 O16A 92.7(12) . . ?
O25W Yb32 O16A 142.2(6) . . ?
O28W Yb32 O16A 59.1(9) . . ?
O46A Yb42 O33W 74.2(9) . . ?
O46A Yb42 O12' 70.8(7) . . ?
O33W Yb42 O12' 70.6(8) . . ?
O46A Yb42 O37W 115.0(13) . . ?
O33W Yb42 O37W 146.7(13) . . ?
O12' Yb42 O37W 82.1(12) . . ?
O46A Yb42 O34W 72.5(11) . . ?
O33W Yb42 O34W 74.9(11) . . ?
O12' Yb42 O34W 134.9(10) . . ?
O37W Yb42 O34W 138.0(14) . . ?
O46A Yb42 O36W 141.0(11) . . ?
O33W Yb42 O36W 75.2(12) . . ?
O12' Yb42 O36W 76.8(11) . . ?
O37W Yb42 O36W 80.3(15) . . ?
O34W Yb42 O36W 121.1(14) . . ?
O46A Yb42 O32W 74.3(7) . . ?
O33W Yb42 O32W 132.4(8) . . ?
O12' Yb42 O32W 128.5(8) . . ?
O37W Yb42 O32W 79.7(13) . . ?
O34W Yb42 O32W 62.1(10) . . ?
O36W Yb42 O32W 144.6(11) . . ?
O46A Yb42 O15A 144.9(6) . . ?
O33W Yb42 O15A 129.0(8) . . ?
O12' Yb42 O15A 136.9(7) . . ?
O37W Yb42 O15A 62.4(12) . . ?
O34W Yb42 O15A 87.6(10) . . ?
O36W Yb42 O15A 74.1(11) . . ?
O32W Yb42 O15A 70.8(6) . . ?
O46A Yb42 O35W 55.6(10) . . ?
O33W Yb42 O35W 121.7(11) . . ?
O12' Yb42 O35W 66.6(10) . . ?
O37W Yb42 O35W 59.5(14) . . ?
O34W Yb42 O35W 111.1(12) . . ?
O36W Yb42 O35W 127.8(13) . . ?
O32W Yb42 O35W 62.6(10) . . ?
O15A Yb42 O35W 109.3(9) . . ?
O1A C11A C12A 125.2(14) . . ?
O1A C11A C16A 116.4(12) . . ?
C12A C11A C16A 118.2(15) . . ?
C13A C12A C11A 119.3(15) . . ?
C13A C12A C1A 120.3(14) . . ?
C11A C12A C1A 120.4(15) . . ?
C12A C13A C14A 121.9(14) . . ?
C12A C13A H13A 119.0 . . ?
C14A C13A H13A 119.0 . . ?
C13A C14A C15A 118.6(16) . . ?
C13A C14A S1A 123.1(11) . . ?
C15A C14A S1A 118.1(12) . . ?
C16A C15A C14A 121.1(15) . . ?
C16A C15A H15A 119.4 . . ?
C14A C15A H15A 119.4 . . ?
C15A C16A C11A 119.7(13) . . ?
C15A C16A C5A 122.1(14) . . ?
C11A C16A C5A 118.1(14) . . ?
O15A S1A O14A 112.8(7) . . ?
O11A S1A O13A 112.0(7) . . ?
O15A S1A O16A 111.4(7) . . ?
O14A S1A O16A 110.3(7) . . ?
O11A S1A O12A 111.5(7) . . ?
O13A S1A O12A 109.7(7) . . ?
O15A S1A C14A 108.6(6) . . ?
O11A S1A C14A 109.2(7) . . ?
O14A S1A C14A 106.7(6) . . ?
O13A S1A C14A 107.1(6) . . ?
O16A S1A C14A 106.6(6) . . ?
O12A S1A C14A 107.2(6) . . ?
S1A O12A Yb2 133.3(12) . 2_566 ?
S1A O12A Yb2 163.5(13) . . ?
Yb2 O12A Yb2 63.0(4) 2_566 . ?
S1A O15A Yb42 150.9(12) . . ?
S1A O16A Yb32 124.5(10) . . ?
C26A C1A C12A 113.1(13) . . ?
C26A C1A H1AA 109.0 . . ?
C12A C1A H1AA 109.0 . . ?
C26A C1A H1AB 109.0 . . ?
C12A C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
C26A C21A O2A 116.2(15) . . ?
C26A C21A C22A 121.5(16) . . ?
O2A C21A C22A 122.3(17) . . ?
C23A C22A C21A 118.1(18) . . ?
C23A C22A C2A 120.6(17) . . ?
C21A C22A C2A 121.3(17) . . ?
C22A C23A C24A 122.0(17) . . ?
C22A C23A H23A 119.0 . . ?
C24A C23A H23A 119.0 . . ?
C25A C24A C23A 119.2(18) . . ?
C25A C24A S2A 117.6(15) . . ?
C23A C24A S2A 123.2(13) . . ?
C24A C25A C26A 119.9(19) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C21A C26A C25A 119.1(15) . . ?
C21A C26A C1A 122.5(16) . . ?
C25A C26A C1A 118.2(16) . . ?
O26A S2A O24A 112.2(8) . . ?
O21A S2A O22A 112.2(7) . . ?
O26A S2A O25A 111.9(8) . . ?
O24A S2A O25A 111.5(7) . . ?
O21A S2A O23A 112.0(7) . . ?
O22A S2A O23A 111.4(7) . . ?
O21A S2A C24A 107.1(7) . . ?
O26A S2A C24A 107.1(7) . . ?
O24A S2A C24A 106.9(7) . . ?
O22A S2A C24A 106.8(7) . . ?
O25A S2A C24A 106.8(7) . . ?
O23A S2A C24A 107.0(7) . . ?
S2A O23A Yb31 153.6(12) . . ?
C22A C2A C36A 113.9(16) . . ?
C22A C2A H2AA 108.8 . . ?
C36A C2A H2AA 108.8 . . ?
C22A C2A H2AB 108.8 . . ?
C36A C2A H2AB 108.8 . . ?
H2AA C2A H2AB 107.7 . . ?
C36A C31A O3A 118.0(17) . . ?
C36A C31A C32A 121.8(18) . . ?
O3A C31A C32A 119.9(18) . . ?
C33A C32A C31A 116.4(18) . . ?
C33A C32A C3A 120.7(17) . . ?
C31A C32A C3A 122.8(18) . . ?
C32A C33A C34A 121.2(17) . . ?
C32A C33A H33A 119.4 . . ?
C34A C33A H33A 119.4 . . ?
C35A C34A C33A 120.5(19) . . ?
C35A C34A S3A 119.8(14) . . ?
C33A C34A S3A 119.5(13) . . ?
C34A C35A C36A 120.4(19) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
C31A C36A C35A 119.4(18) . . ?
C31A C36A C2A 122.1(19) . . ?
C35A C36A C2A 118.5(18) . . ?
O35A S3A O34A 113.7(7) . . ?
O32A S3A O31A 113.9(7) . . ?
O32A S3A O33A 112.3(7) . . ?
O31A S3A O33A 112.1(7) . . ?
O35A S3A O36A 112.0(7) . . ?
O34A S3A O36A 111.9(7) . . ?
O32A S3A C34A 106.2(7) . . ?
O35A S3A C34A 106.4(7) . . ?
O34A S3A C34A 106.6(7) . . ?
O31A S3A C34A 106.3(7) . . ?
O33A S3A C34A 105.4(7) . . ?
O36A S3A C34A 105.6(7) . . ?
C32A C3A C46A 118.4(16) . . ?
C32A C3A H3AA 107.7 . . ?
C46A C3A H3AA 107.7 . . ?
C32A C3A H3AB 107.7 . . ?
C46A C3A H3AB 107.7 . . ?
H3AA C3A H3AB 107.1 . . ?
C42A C41A O4A 124.5(15) . . ?
C42A C41A C46A 119.8(16) . . ?
O4A C41A C46A 115.7(15) . . ?
C41A C42A C43A 119.7(14) . . ?
C41A C42A C4A 122.8(15) . . ?
C43A C42A C4A 117.5(14) . . ?
C42A C43A C44A 121.7(15) . . ?
C42A C43A H43A 119.2 . . ?
C44A C43A H43A 119.2 . . ?
C45A C44A C43A 117.8(16) . . ?
C45A C44A S4A 122.2(12) . . ?
C43A C44A S4A 119.8(12) . . ?
C46A C45A C44A 121.9(16) . . ?
C46A C45A H45A 119.1 . . ?
C44A C45A H45A 119.1 . . ?
C45A C46A C41A 118.9(16) . . ?
C45A C46A C3A 119.2(16) . . ?
C41A C46A C3A 121.8(17) . . ?
O42A S4A O43A 111.5(8) . . ?
O46A S4A O44A 111.3(8) . . ?
O42A S4A O41A 111.7(8) . . ?
O43A S4A O41A 109.4(7) . . ?
O46A S4A O45A 111.0(7) . . ?
O44A S4A O45A 109.6(7) . . ?
O42A S4A C44A 109.1(7) . . ?
O46A S4A C44A 109.3(7) . . ?
O43A S4A C44A 107.6(7) . . ?
O44A S4A C44A 107.7(7) . . ?
O41A S4A C44A 107.4(7) . . ?
O45A S4A C44A 107.7(7) . . ?
S4A O43A Yb41 163.6(14) . . ?
S4A O46A Yb42 170.2(13) . . ?
C56A C4A C42A 111.1(12) . . ?
C56A C4A H4AA 109.4 . . ?
C42A C4A H4AA 109.4 . . ?
C56A C4A H4AB 109.4 . . ?
C42A C4A H4AB 109.4 . . ?
H4AA C4A H4AB 108.0 . . ?
O5A C51A C52A 123.9(14) . . ?
O5A C51A C56A 115.4(14) . . ?
C52A C51A C56A 120.7(14) . . ?
C51A C52A C53A 118.3(14) . . ?
C51A C52A C5A 121.7(14) . . ?
C53A C52A C5A 119.9(14) . . ?
C54A C53A C52A 120.9(14) . . ?
C54A C53A H53A 119.5 . . ?
C52A C53A H53A 119.5 . . ?
C53A C54A C55A 121.0(15) . . ?
C53A C54A S5A 119.0(11) . . ?
C55A C54A S5A 119.9(11) . . ?
C56A C55A C54A 119.4(15) . . ?
C56A C55A H55A 120.3 . . ?
C54A C55A H55A 120.3 . . ?
C55A C56A C51A 119.5(15) . . ?
C55A C56A C4A 121.1(14) . . ?
C51A C56A C4A 119.3(14) . . ?
O51A S5A O53A 112.2(6) . . ?
O55A S5A O54A 111.9(7) . . ?
O55A S5A O56A 111.5(7) . . ?
O54A S5A O56A 111.4(7) . . ?
O51A S5A O52A 111.1(6) . . ?
O53A S5A O52A 111.2(6) . . ?
O51A S5A C54A 107.7(6) . . ?
O55A S5A C54A 107.5(7) . . ?
O53A S5A C54A 107.3(6) . . ?
O54A S5A C54A 107.1(6) . . ?
O56A S5A C54A 107.1(6) . . ?
O52A S5A C54A 107.0(6) . . ?
C52A C5A C16A 114.2(11) . . ?
C52A C5A H5AA 108.7 . . ?
C16A C5A H5AA 108.7 . . ?
C52A C5A H5AB 108.7 . . ?
C16A C5A H5AB 108.7 . . ?
H5AA C5A H5AB 107.6 . . ?
O1B C11B C16B 122(2) . . ?
O1B C11B C12B 118(2) . . ?
C16B C11B C12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B C1B 112.2(18) . . ?
C11B C12B C1B 125.1(18) . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B S1B 115.9(14) . . ?
C15B C14B S1B 124.1(14) . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C11B C16B C15B 120.0 . . ?
C11B C16B C5B 120.4(19) . . ?
C15B C16B C5B 119.6(19) . . ?
O13B S1B O12B 115.4(8) . . ?
O13B S1B O11B 114.8(8) . . ?
O12B S1B O11B 113.9(7) . . ?
O13B S1B C14B 103.8(8) . . ?
O12B S1B C14B 103.7(8) . . ?
O11B S1B C14B 103.1(8) . . ?
S1B O11B Yb1 147.0(14) . . ?
O1' C11' C12' 126(2) . . ?
O1' C11' C16' 114(2) . . ?
C12' C11' C16' 120.0 . . ?
C11' C12' C13' 120.0 . . ?
C11' C12' C1B 114.2(17) . . ?
C13' C12' C1B 125.2(16) . . ?
C12' C13' C14' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' S1' 113.6(14) . . ?
C13' C14' S1' 126.4(14) . . ?
C14' C15' C16' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C11' C16' C15' 120.0 . . ?
C11' C16' C5B 111.6(17) . . ?
C15' C16' C5B 128.1(17) . . ?
O12' S1' O13' 113.7(8) . . ?
O12' S1' O11' 112.3(8) . . ?
O13' S1' O11' 112.4(8) . . ?
O12' S1' C14' 106.2(8) . . ?
O13' S1' C14' 106.1(8) . . ?
O11' S1' C14' 105.3(8) . . ?
S1' O12' Yb42 154.8(14) . . ?
S1' O13' Yb1 153.6(13) . . ?
C12B C1B C26B 110.4(15) . . ?
C26B C1B C12' 108.8(15) . . ?
C12B C1B H1BA 109.6 . . ?
C26B C1B H1BA 109.6 . . ?
C12B C1B H1BB 109.6 . . ?
C26B C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.1 . . ?
C26B C1B H1BC 109.9 . . ?
C12' C1B H1BC 109.9 . . ?
C26B C1B H1BD 109.9 . . ?
C12' C1B H1BD 109.9 . . ?
H1BC C1B H1BD 108.3 . . ?
O2B C21B C26B 119.7(14) . . ?
O2B C21B C22B 121.8(15) . . ?
C26B C21B C22B 118.4(15) . . ?
C23B C22B C21B 118.6(15) . . ?
C23B C22B C2B 123.2(14) . . ?
C21B C22B C2B 118.2(15) . . ?
C22B C23B C24B 122.6(14) . . ?
C22B C23B H23B 118.7 . . ?
C24B C23B H23B 118.7 . . ?
C23B C24B C25B 120.4(15) . . ?
C23B C24B S2B 119.5(11) . . ?
C25B C24B S2B 120.1(12) . . ?
C24B C25B C26B 119.1(16) . . ?
C24B C25B H25B 120.4 . . ?
C26B C25B H25B 120.4 . . ?
C21B C26B C25B 120.7(15) . . ?
C21B C26B C1B 119.9(16) . . ?
C25B C26B C1B 119.4(16) . . ?
O25B S2B O26B 112.8(6) . . ?
O22B S2B O21B 112.2(6) . . ?
O22B S2B O23B 111.6(6) . . ?
O21B S2B O23B 111.6(6) . . ?
O25B S2B O24B 112.1(6) . . ?
O26B S2B O24B 112.0(6) . . ?
O25B S2B C24B 106.7(6) . . ?
O26B S2B C24B 106.6(6) . . ?
O22B S2B C24B 107.2(6) . . ?
O21B S2B C24B 106.9(6) . . ?
O23B S2B C24B 107.0(6) . . ?
O24B S2B C24B 106.1(6) . . ?
O22B S2B Yb41 136.9(7) . . ?
O21B S2B Yb41 81.3(8) . . ?
O23B S2B Yb41 32.3(8) . . ?
C24B S2B Yb41 107.1(4) . . ?
S2B O23B Yb41 128.2(11) . . ?
C36B C2B C22B 115.0(12) . . ?
C36B C2B H2BA 108.5 . . ?
C22B C2B H2BA 108.5 . . ?
C36B C2B H2BB 108.5 . . ?
C22B C2B H2BB 108.5 . . ?
H2BA C2B H2BB 107.5 . . ?
O3B C31B C32B 119.6(15) . . ?
O3B C31B C36B 119.6(13) . . ?
C32B C31B C36B 120.7(15) . . ?
C33B C32B C31B 118.2(17) . . ?
C33B C32B C3B 121.3(15) . . ?
C31B C32B C3B 120.5(15) . . ?
C32B C33B C34B 121.0(15) . . ?
C32B C33B H33B 119.5 . . ?
C34B C33B H33B 119.5 . . ?
C35B C34B C33B 120.4(15) . . ?
C35B C34B S3B 122.4(15) . . ?
C33B C34B S3B 116.8(13) . . ?
C34B C35B C36B 120.8(17) . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B H35B 119.6 . . ?
C35B C36B C31B 118.6(14) . . ?
C35B C36B C2B 120.0(15) . . ?
C31B C36B C2B 121.4(14) . . ?
O31B S3B O32B 112.8(10) . . ?
O31B S3B O33B 113.3(12) . . ?
O32B S3B O33B 109.5(13) . . ?
O31B S3B C34B 105.7(10) . . ?
O32B S3B C34B 108.6(11) . . ?
O33B S3B C34B 106.7(8) . . ?
S3B O31B Yb32 145.8(10) . . ?
S3B O32B Yb2 122.1(14) . 2_566 ?
S3B O32B Yb2 156.2(12) . . ?
Yb2 O32B Yb2 59.5(4) 2_566 . ?
C32B C3B C46B 115.6(15) . . ?
C32B C3B H3BA 108.4 . . ?
C46B C3B H3BA 108.4 . . ?
C32B C3B H3BB 108.4 . . ?
C46B C3B H3BB 108.4 . . ?
H3BA C3B H3BB 107.5 . . ?
O4B C41B C46B 118.0(15) . . ?
O4B C41B C42B 120.5(16) . . ?
C46B C41B C42B 121.5(17) . . ?
C43B C42B C41B 118.3(16) . . ?
C43B C42B C4B 120.1(16) . . ?
C41B C42B C4B 121.7(17) . . ?
C42B C43B C44B 120.6(16) . . ?
C42B C43B H43B 119.7 . . ?
C44B C43B H43B 119.7 . . ?
C45B C44B C43B 121.1(17) . . ?
C45B C44B S4B 121.4(13) . . ?
C43B C44B S4B 117.5(12) . . ?
C44B C45B C46B 119.7(16) . . ?
C44B C45B H45B 120.2 . . ?
C46B C45B H45B 120.2 . . ?
C41B C46B C45B 118.8(15) . . ?
C41B C46B C3B 121.8(17) . . ?
C45B C46B C3B 119.4(15) . . ?
O41B S4B O42B 114.1(7) . . ?
O45B S4B O44B 112.9(7) . . ?
O45B S4B O46B 113.0(7) . . ?
O44B S4B O46B 112.7(7) . . ?
O41B S4B O43B 112.9(7) . . ?
O42B S4B O43B 111.8(7) . . ?
O41B S4B C44B 106.4(7) . . ?
O45B S4B C44B 105.9(7) . . ?
O42B S4B C44B 105.7(7) . . ?
O44B S4B C44B 106.1(7) . . ?
O46B S4B C44B 105.6(7) . . ?
O43B S4B C44B 105.1(7) . . ?
C42B C4B C56B 111.6(17) . . ?
C42B C4B H4BA 109.3 . . ?
C56B C4B H4BA 109.3 . . ?
C42B C4B H4BB 109.3 . . ?
C56B C4B H4BB 109.3 . . ?
H4BA C4B H4BB 108.0 . . ?
C52B C51B O5B 120.6(16) . . ?
C52B C51B C56B 122.9(17) . . ?
O5B C51B C56B 116.4(16) . . ?
C51B C52B C53B 119.6(17) . . ?
C51B C52B C5B 121.4(18) . . ?
C53B C52B C5B 119.0(18) . . ?
C52B C53B C54B 120.2(18) . . ?
C52B C53B H53B 119.9 . . ?
C54B C53B H53B 119.9 . . ?
C55B C54B C53B 119.6(17) . . ?
C55B C54B S5B 120.6(12) . . ?
C53B C54B S5B 119.8(14) . . ?
C54B C55B C56B 120.6(16) . . ?
C54B C55B H55B 119.7 . . ?
C56B C55B H55B 119.7 . . ?
C51B C56B C55B 117.0(17) . . ?
C51B C56B C4B 120.3(15) . . ?
C55B C56B C4B 122.4(16) . . ?
O51B S5B O52B 112.1(7) . . ?
O54B S5B O55B 112.0(7) . . ?
O51B S5B O53B 111.9(7) . . ?
O52B S5B O53B 111.2(7) . . ?
O54B S5B O56B 111.7(7) . . ?
O55B S5B O56B 110.9(7) . . ?
O54B S5B C54B 107.9(7) . . ?
O51B S5B C54B 107.2(7) . . ?
O52B S5B C54B 107.1(7) . . ?
O55B S5B C54B 107.0(7) . . ?
O53B S5B C54B 106.9(7) . . ?
O56B S5B C54B 107.1(7) . . ?
C16B C5B C52B 114.5(19) . . ?
C52B C5B C16' 106.3(17) . . ?
C16B C5B H5BA 108.6 . . ?
C52B C5B H5BA 108.6 . . ?
C16B C5B H5BB 108.6 . . ?
C52B C5B H5BB 108.6 . . ?
H5BA C5B H5BB 107.6 . . ?
C52B C5B H5BC 110.5 . . ?
C16' C5B H5BC 110.5 . . ?
C52B C5B H5BD 110.5 . . ?
C16' C5B H5BD 110.5 . . ?
H5BC C5B H5BD 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C11A C12A C13A -175.0(14) . . . . ?
C16A C11A C12A C13A 10(2) . . . . ?
O1A C11A C12A C1A 6(2) . . . . ?
C16A C11A C12A C1A -168.7(13) . . . . ?
C11A C12A C13A C14A -2(2) . . . . ?
C1A C12A C13A C14A 176.5(14) . . . . ?
C12A C13A C14A C15A -5(2) . . . . ?
C12A C13A C14A S1A 179.2(12) . . . . ?
C13A C14A C15A C16A 5(2) . . . . ?
S1A C14A C15A C16A -179.3(12) . . . . ?
C14A C15A C16A C11A 3(2) . . . . ?
C14A C15A C16A C5A -179.3(13) . . . . ?
O1A C11A C16A C15A 174.2(13) . . . . ?
C12A C11A C16A C15A -10(2) . . . . ?
O1A C11A C16A C5A -3.8(19) . . . . ?
C12A C11A C16A C5A 171.7(13) . . . . ?
C13A C14A S1A O15A -144.4(15) . . . . ?
C15A C14A S1A O15A 40.2(14) . . . . ?
C13A C14A S1A O11A 11.3(16) . . . . ?
C15A C14A S1A O11A -164.1(14) . . . . ?
C13A C14A S1A O14A 93.7(15) . . . . ?
C15A C14A S1A O14A -81.7(14) . . . . ?
C13A C14A S1A O13A -110.2(15) . . . . ?
C15A C14A S1A O13A 74.4(14) . . . . ?
C13A C14A S1A O16A -24.2(15) . . . . ?
C15A C14A S1A O16A 160.4(14) . . . . ?
C13A C14A S1A O12A 132.2(15) . . . . ?
C15A C14A S1A O12A -43.2(14) . . . . ?
O11A S1A O12A Yb2 33.2(18) . . . 2_566 ?
O13A S1A O12A Yb2 157.8(11) . . . 2_566 ?
C14A S1A O12A Yb2 -86.2(13) . . . 2_566 ?
O11A S1A O12A Yb2 -138(3) . . . . ?
O13A S1A O12A Yb2 -13(4) . . . . ?
C14A S1A O12A Yb2 103(4) . . . . ?
O14A S1A O15A Yb42 -153.8(17) . . . . ?
O16A S1A O15A Yb42 -29(3) . . . . ?
C14A S1A O15A Yb42 88(2) . . . . ?
O15A S1A O16A Yb32 -108.8(11) . . . . ?
O14A S1A O16A Yb32 17.4(15) . . . . ?
C14A S1A O16A Yb32 132.8(9) . . . . ?
C13A C12A C1A C26A 54(2) . . . . ?
C11A C12A C1A C26A -127.7(16) . . . . ?
C26A C21A C22A C23A 3(3) . . . . ?
O2A C21A C22A C23A -177.9(16) . . . . ?
C26A C21A C22A C2A -176.9(16) . . . . ?
O2A C21A C22A C2A 2(2) . . . . ?
C21A C22A C23A C24A 0(3) . . . . ?
C2A C22A C23A C24A 179.7(17) . . . . ?
C22A C23A C24A C25A -4(3) . . . . ?
C22A C23A C24A S2A 179.3(14) . . . . ?
C23A C24A C25A C26A 5(3) . . . . ?
S2A C24A C25A C26A -178.2(12) . . . . ?
O2A C21A C26A C25A 178.8(14) . . . . ?
C22A C21A C26A C25A -2(2) . . . . ?
O2A C21A C26A C1A -7(2) . . . . ?
C22A C21A C26A C1A 172.7(15) . . . . ?
C24A C25A C26A C21A -2(2) . . . . ?
C24A C25A C26A C1A -176.8(16) . . . . ?
C12A C1A C26A C21A 78(2) . . . . ?
C12A C1A C26A C25A -107.2(17) . . . . ?
C25A C24A S2A O21A 169.1(15) . . . . ?
C23A C24A S2A O21A -13.9(18) . . . . ?
C25A C24A S2A O26A 80(2) . . . . ?
C23A C24A S2A O26A -103(2) . . . . ?
C25A C24A S2A O24A -160(2) . . . . ?
C23A C24A S2A O24A 17(2) . . . . ?
C25A C24A S2A O22A -70.5(16) . . . . ?
C23A C24A S2A O22A 106.5(17) . . . . ?
C25A C24A S2A O25A -40(2) . . . . ?
C23A C24A S2A O25A 137(2) . . . . ?
C25A C24A S2A O23A 48.9(16) . . . . ?
C23A C24A S2A O23A -134.1(17) . . . . ?
O21A S2A O23A Yb31 -6(3) . . . . ?
O22A S2A O23A Yb31 -133(2) . . . . ?
C24A S2A O23A Yb31 111(2) . . . . ?
C23A C22A C2A C36A 94(2) . . . . ?
C21A C22A C2A C36A -86(2) . . . . ?
C36A C31A C32A C33A 7(3) . . . . ?
O3A C31A C32A C33A -179.6(17) . . . . ?
C36A C31A C32A C3A -168.8(18) . . . . ?
O3A C31A C32A C3A 5(3) . . . . ?
C31A C32A C33A C34A -4(3) . . . . ?
C3A C32A C33A C34A 172.2(17) . . . . ?
C32A C33A C34A C35A 0(3) . . . . ?
C32A C33A C34A S3A -175.3(15) . . . . ?
C33A C34A C35A C36A 1(3) . . . . ?
S3A C34A C35A C36A 176.1(15) . . . . ?
O3A C31A C36A C35A -179.9(17) . . . . ?
C32A C31A C36A C35A -6(3) . . . . ?
O3A C31A C36A C2A 0(3) . . . . ?
C32A C31A C36A C2A 174.1(18) . . . . ?
C34A C35A C36A C31A 2(3) . . . . ?
C34A C35A C36A C2A -178.1(17) . . . . ?
C22A C2A C36A C31A 101(2) . . . . ?
C22A C2A C36A C35A -78(2) . . . . ?
C35A C34A S3A O32A 135.5(17) . . . . ?
C33A C34A S3A O32A -49.3(17) . . . . ?
C35A C34A S3A O35A -25.9(18) . . . . ?
C33A C34A S3A O35A 149.3(17) . . . . ?
C35A C34A S3A O34A -147.5(17) . . . . ?
C33A C34A S3A O34A 27.6(17) . . . . ?
C35A C34A S3A O31A 13.9(18) . . . . ?
C33A C34A S3A O31A -170.9(17) . . . . ?
C35A C34A S3A O33A -105.2(18) . . . . ?
C33A C34A S3A O33A 69.9(17) . . . . ?
C35A C34A S3A O36A 93.4(18) . . . . ?
C33A C34A S3A O36A -91.5(17) . . . . ?
C33A C32A C3A C46A 102(2) . . . . ?
C31A C32A C3A C46A -83(2) . . . . ?
O4A C41A C42A C43A -175.4(14) . . . . ?
C46A C41A C42A C43A 5(2) . . . . ?
O4A C41A C42A C4A 3(2) . . . . ?
C46A C41A C42A C4A -176.9(13) . . . . ?
C41A C42A C43A C44A -4(2) . . . . ?
C4A C42A C43A C44A 177.4(13) . . . . ?
C42A C43A C44A C45A 1(2) . . . . ?
C42A C43A C44A S4A 178.0(12) . . . . ?
C43A C44A C45A C46A 1(2) . . . . ?
S4A C44A C45A C46A -175.6(13) . . . . ?
C44A C45A C46A C41A -1(2) . . . . ?
C44A C45A C46A C3A -177.8(15) . . . . ?
C42A C41A C46A C45A -2(2) . . . . ?
O4A C41A C46A C45A 177.6(14) . . . . ?
C42A C41A C46A C3A 174.8(15) . . . . ?
O4A C41A C46A C3A -5(2) . . . . ?
C32A C3A C46A C45A -83(2) . . . . ?
C32A C3A C46A C41A 100(2) . . . . ?
C45A C44A S4A O42A -67.8(16) . . . . ?
C43A C44A S4A O42A 115.4(15) . . . . ?
C45A C44A S4A O46A 93.5(16) . . . . ?
C43A C44A S4A O46A -83.3(16) . . . . ?
C45A C44A S4A O43A 53.3(16) . . . . ?
C43A C44A S4A O43A -123.5(15) . . . . ?
C45A C44A S4A O44A -145.4(16) . . . . ?
C43A C44A S4A O44A 37.8(16) . . . . ?
C45A C44A S4A O41A 171.0(16) . . . . ?
C43A C44A S4A O41A -5.8(16) . . . . ?
C45A C44A S4A O45A -27.2(16) . . . . ?
C43A C44A S4A O45A 156.0(15) . . . . ?
O42A S4A O43A Yb41 68(5) . . . . ?
O41A S4A O43A Yb41 -168(4) . . . . ?
C44A S4A O43A Yb41 -52(5) . . . . ?
C41A C42A C4A C56A -129.4(15) . . . . ?
C43A C42A C4A C56A 49.1(18) . . . . ?
O5A C51A C52A C53A -177.0(13) . . . . ?
C56A C51A C52A C53A 1(2) . . . . ?
O5A C51A C52A C5A 2(2) . . . . ?
C56A C51A C52A C5A 179.9(12) . . . . ?
C51A C52A C53A C54A -2(2) . . . . ?
C5A C52A C53A C54A 179.5(12) . . . . ?
C52A C53A C54A C55A 0(2) . . . . ?
C52A C53A C54A S5A 177.7(10) . . . . ?
C53A C54A C55A C56A 1(2) . . . . ?
S5A C54A C55A C56A -175.9(11) . . . . ?
C54A C55A C56A C51A -2(2) . . . . ?
C54A C55A C56A C4A 175.0(13) . . . . ?
O5A C51A C56A C55A 178.9(13) . . . . ?
C52A C51A C56A C55A 1(2) . . . . ?
O5A C51A C56A C4A 2.0(19) . . . . ?
C52A C51A C56A C4A -176.3(13) . . . . ?
C42A C4A C56A C55A -89.2(17) . . . . ?
C42A C4A C56A C51A 87.7(17) . . . . ?
C53A C54A S5A O51A 18.2(13) . . . . ?
C55A C54A S5A O51A -164.5(12) . . . . ?
C53A C54A S5A O55A 177.0(16) . . . . ?
C55A C54A S5A O55A -5.7(16) . . . . ?
C53A C54A S5A O53A -102.9(12) . . . . ?
C55A C54A S5A O53A 74.4(13) . . . . ?
C53A C54A S5A O54A 56.6(16) . . . . ?
C55A C54A S5A O54A -126.1(16) . . . . ?
C53A C54A S5A O56A -63.1(16) . . . . ?
C55A C54A S5A O56A 114.2(16) . . . . ?
C53A C54A S5A O52A 137.7(12) . . . . ?
C55A C54A S5A O52A -45.0(13) . . . . ?
C51A C52A C5A C16A -68.5(19) . . . . ?
C53A C52A C5A C16A 110.3(16) . . . . ?
C15A C16A C5A C52A -68(2) . . . . ?
C11A C16A C5A C52A 110.0(16) . . . . ?
O1B C11B C12B C13B 179.94(9) . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
O1B C11B C12B C1B 20(3) . . . . ?
C16B C11B C12B C1B -160(3) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C1B C12B C13B C14B 162(2) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B S1B 179.5(3) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
S1B C14B C15B C16B -179.5(3) . . . . ?
O1B C11B C16B C15B -179.92(10) . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
O1B C11B C16B C5B -1(3) . . . . ?
C12B C11B C16B C5B 179(3) . . . . ?
C14B C15B C16B C11B 0.0 . . . . ?
C14B C15B C16B C5B -179(3) . . . . ?
C13B C14B S1B O13B 64.8(15) . . . . ?
C15B C14B S1B O13B -115.7(15) . . . . ?
C13B C14B S1B O12B -56.1(15) . . . . ?
C15B C14B S1B O12B 123.4(15) . . . . ?
C13B C14B S1B O11B -175.2(15) . . . . ?
C15B C14B S1B O11B 4.3(15) . . . . ?
O13B S1B O11B Yb1 -2(4) . . . . ?
O12B S1B O11B Yb1 134(3) . . . . ?
C14B S1B O11B Yb1 -114(3) . . . . ?
O1' C11' C12' C13' 179.88(10) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
O1' C11' C12' C1B -8(2) . . . . ?
C16' C11' C12' C1B 172(2) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C1B C12' C13' C14' -171(2) . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C12' C13' C14' S1' 179.3(4) . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
S1' C14' C15' C16' -179.4(3) . . . . ?
O1' C11' C16' C15' -179.90(9) . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
O1' C11' C16' C5B -6(2) . . . . ?
C12' C11' C16' C5B 174(2) . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C14' C15' C16' C5B -172(3) . . . . ?
C15' C14' S1' O12' 175.9(14) . . . . ?
C13' C14' S1' O12' -3.5(15) . . . . ?
C15' C14' S1' O13' -62.8(15) . . . . ?
C13' C14' S1' O13' 117.8(15) . . . . ?
C15' C14' S1' O11' 56.6(15) . . . . ?
C13' C14' S1' O11' -122.7(15) . . . . ?
O13' S1' O12' Yb42 98(3) . . . . ?
O11' S1' O12' Yb42 -31(3) . . . . ?
C14' S1' O12' Yb42 -146(3) . . . . ?
O12' S1' O13' Yb1 -141(3) . . . . ?
O11' S1' O13' Yb1 -12(4) . . . . ?
C14' S1' O13' Yb1 103(3) . . . . ?
C13B C12B C1B C26B 57.8(18) . . . . ?
C11B C12B C1B C26B -141(2) . . . . ?
C11' C12' C1B C26B -139.0(18) . . . . ?
C13' C12' C1B C26B 33(2) . . . . ?
O2B C21B C22B C23B -178.1(13) . . . . ?
C26B C21B C22B C23B 5(2) . . . . ?
O2B C21B C22B C2B 2.8(19) . . . . ?
C26B C21B C22B C2B -173.9(12) . . . . ?
C21B C22B C23B C24B -4(2) . . . . ?
C2B C22B C23B C24B 175.0(12) . . . . ?
C22B C23B C24B C25B 0(2) . . . . ?
C22B C23B C24B S2B -179.9(11) . . . . ?
C23B C24B C25B C26B 2(2) . . . . ?
S2B C24B C25B C26B -177.8(10) . . . . ?
O2B C21B C26B C25B -179.7(13) . . . . ?
C22B C21B C26B C25B -3(2) . . . . ?
O2B C21B C26B C1B -1(2) . . . . ?
C22B C21B C26B C1B 175.8(13) . . . . ?
C24B C25B C26B C21B -1(2) . . . . ?
C24B C25B C26B C1B -179.4(13) . . . . ?
C12B C1B C26B C21B 68(2) . . . . ?
C12' C1B C26B C21B 83(2) . . . . ?
C12B C1B C26B C25B -113.3(18) . . . . ?
C12' C1B C26B C25B -98.4(18) . . . . ?
C23B C24B S2B O25B 58.3(13) . . . . ?
C25B C24B S2B O25B -121.9(13) . . . . ?
C23B C24B S2B O26B 179.2(12) . . . . ?
C25B C24B S2B O26B -1.1(13) . . . . ?
C23B C24B S2B O22B 93.7(13) . . . . ?
C25B C24B S2B O22B -86.5(13) . . . . ?
C23B C24B S2B O21B -26.8(13) . . . . ?
C25B C24B S2B O21B 153.0(13) . . . . ?
C23B C24B S2B O23B -146.5(12) . . . . ?
C25B C24B S2B O23B 33.3(13) . . . . ?
C23B C24B S2B O24B -61.3(13) . . . . ?
C25B C24B S2B O24B 118.4(13) . . . . ?
C23B C24B S2B Yb41 -112.7(10) . . . . ?
C25B C24B S2B Yb41 67.1(11) . . . . ?
O22B S2B O23B Yb41 -147.6(9) . . . . ?
O21B S2B O23B Yb41 -21.2(15) . . . . ?
C24B S2B O23B Yb41 95.4(11) . . . . ?
C23B C22B C2B C36B 93.1(18) . . . . ?
C21B C22B C2B C36B -87.9(17) . . . . ?
O3B C31B C32B C33B -177.6(13) . . . . ?
C36B C31B C32B C33B 7(2) . . . . ?
O3B C31B C32B C3B 2(2) . . . . ?
C36B C31B C32B C3B -173.2(14) . . . . ?
C31B C32B C33B C34B -4(2) . . . . ?
C3B C32B C33B C34B 176.2(14) . . . . ?
C32B C33B C34B C35B 0(2) . . . . ?
C32B C33B C34B S3B -173.8(12) . . . . ?
C33B C34B C35B C36B 1(2) . . . . ?
S3B C34B C35B C36B 174.7(12) . . . . ?
C34B C35B C36B C31B 2(2) . . . . ?
C34B C35B C36B C2B -178.1(14) . . . . ?
O3B C31B C36B C35B 178.9(13) . . . . ?
C32B C31B C36B C35B -6(2) . . . . ?
O3B C31B C36B C2B -1(2) . . . . ?
C32B C31B C36B C2B 173.8(14) . . . . ?
C22B C2B C36B C35B -73.7(19) . . . . ?
C22B C2B C36B C31B 106.6(17) . . . . ?
C35B C34B S3B O31B 22.5(16) . . . . ?
C33B C34B S3B O31B -164.0(13) . . . . ?
C35B C34B S3B O32B 143.8(14) . . . . ?
C33B C34B S3B O32B -42.7(16) . . . . ?
C35B C34B S3B O33B -98.3(16) . . . . ?
C33B C34B S3B O33B 75.2(16) . . . . ?
O32B S3B O31B Yb32 107.0(17) . . . . ?
O33B S3B O31B Yb32 -18.1(19) . . . . ?
C34B S3B O31B Yb32 -134.6(14) . . . . ?
O31B S3B O32B Yb2 -59.1(15) . . . 2_566 ?
O33B S3B O32B Yb2 68.0(14) . . . 2_566 ?
C34B S3B O32B Yb2 -175.8(10) . . . 2_566 ?
O31B S3B O32B Yb2 27(4) . . . . ?
O33B S3B O32B Yb2 154(3) . . . . ?
C34B S3B O32B Yb2 -89(3) . . . . ?
C33B C32B C3B C46B 93.7(18) . . . . ?
C31B C32B C3B C46B -86.1(19) . . . . ?
O4B C41B C42B C43B -178.0(15) . . . . ?
C46B C41B C42B C43B 3(2) . . . . ?
O4B C41B C42B C4B 1(2) . . . . ?
C46B C41B C42B C4B -178.1(16) . . . . ?
C41B C42B C43B C44B -2(2) . . . . ?
C4B C42B C43B C44B 179.0(15) . . . . ?
C42B C43B C44B C45B 1(2) . . . . ?
C42B C43B C44B S4B 179.3(12) . . . . ?
C43B C44B C45B C46B -1(2) . . . . ?
S4B C44B C45B C46B -179.3(12) . . . . ?
O4B C41B C46B C45B 177.9(15) . . . . ?
C42B C41B C46B C45B -3(3) . . . . ?
O4B C41B C46B C3B -3(2) . . . . ?
C42B C41B C46B C3B 176.8(15) . . . . ?
C44B C45B C46B C41B 2(3) . . . . ?
C44B C45B C46B C3B -177.7(15) . . . . ?
C32B C3B C46B C41B 106(2) . . . . ?
C32B C3B C46B C45B -75.0(19) . . . . ?
C45B C44B S4B O41B 2.1(17) . . . . ?
C43B C44B S4B O41B -176.3(15) . . . . ?
C45B C44B S4B O45B -29.6(17) . . . . ?
C43B C44B S4B O45B 152.0(15) . . . . ?
C45B C44B S4B O42B 123.7(16) . . . . ?
C43B C44B S4B O42B -54.6(16) . . . . ?
C45B C44B S4B O44B -149.8(16) . . . . ?
C43B C44B S4B O44B 31.8(16) . . . . ?
C45B C44B S4B O46B 90.5(17) . . . . ?
C43B C44B S4B O46B -87.9(16) . . . . ?
C45B C44B S4B O43B -117.9(16) . . . . ?
C43B C44B S4B O43B 63.7(16) . . . . ?
C43B C42B C4B C56B 46(2) . . . . ?
C41B C42B C4B C56B -133.4(17) . . . . ?
O5B C51B C52B C53B -178.3(17) . . . . ?
C56B C51B C52B C53B 3(3) . . . . ?
O5B C51B C52B C5B 0(3) . . . . ?
C56B C51B C52B C5B -178.4(19) . . . . ?
C51B C52B C53B C54B -1(3) . . . . ?
C5B C52B C53B C54B -179.5(17) . . . . ?
C52B C53B C54B C55B -1(3) . . . . ?
C52B C53B C54B S5B 179.5(14) . . . . ?
C53B C54B C55B C56B 0(3) . . . . ?
S5B C54B C55B C56B -180.0(14) . . . . ?
C52B C51B C56B C55B -3(3) . . . . ?
O5B C51B C56B C55B 177.9(16) . . . . ?
C52B C51B C56B C4B -177.0(18) . . . . ?
O5B C51B C56B C4B 4(3) . . . . ?
C54B C55B C56B C51B 2(3) . . . . ?
C54B C55B C56B C4B 175.1(16) . . . . ?
C42B C4B C56B C51B 88(2) . . . . ?
C42B C4B C56B C55B -85(2) . . . . ?
C55B C54B S5B O54B -171.7(16) . . . . ?
C53B C54B S5B O54B 7.9(16) . . . . ?
C55B C54B S5B O51B 7.5(16) . . . . ?
C53B C54B S5B O51B -172.9(16) . . . . ?
C55B C54B S5B O52B 128.1(16) . . . . ?
C53B C54B S5B O52B -52.3(16) . . . . ?
C55B C54B S5B O55B -51.0(16) . . . . ?
C53B C54B S5B O55B 128.6(16) . . . . ?
C55B C54B S5B O53B -112.7(16) . . . . ?
C53B C54B S5B O53B 66.9(16) . . . . ?
C55B C54B S5B O56B 68.0(16) . . . . ?
C53B C54B S5B O56B -112.4(16) . . . . ?
C11B C16B C5B C52B 111(2) . . . . ?
C15B C16B C5B C52B -71(2) . . . . ?
C51B C52B C5B C16B -64(3) . . . . ?
C53B C52B C5B C16B 114(2) . . . . ?
C51B C52B C5B C16' -70(3) . . . . ?
C53B C52B C5B C16' 109(2) . . . . ?
C11' C16' C5B C52B 131.0(19) . . . . ?
C15' C16' C5B C52B -56(2) . . . . ?

_refine_diff_density_max         3.262
_refine_diff_density_min         -2.946
_refine_diff_density_rms         0.238

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1437869'
_audit_update_record             
;
2015-11-19 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

#==============================================================================


# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'4(C35 H27 O20 S5), 2(Cl), 4.67(Yb), 2(C18 H16 O5), C2 H6 O, C H4 O, 43(H2 O)'
_chemical_formula_sum            'C179 H236 Cl2 O135 S20 Yb4.67'
_chemical_formula_weight         6067.29

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   17.214(3)
_cell_length_b                   18.887(7)
_cell_length_c                   20.574(3)
_cell_angle_alpha                77.93(2)
_cell_angle_beta                 70.96(1)
_cell_angle_gamma                75.49(2)
_cell_volume                     6062(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12051
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      64.99

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             3071
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.947
_shelx_estimated_absorpt_T_min   0.297
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            66742
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         65.002
_diffrn_reflns_theta_full        65.002
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             20449
_reflns_number_gt                10133
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          
;
Residual electron density in the crystal which could not be interpreted
as chemically reasonable moieties was effectively removed by use
of the program Squeeze.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1600P)²+80.0000P] 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         20449
_refine_ls_number_parameters     1496
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.1989
_refine_ls_R_factor_gt           0.1470
_refine_ls_wR_factor_ref         0.3914
_refine_ls_wR_factor_gt          0.3627
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb -0.34658(11) 0.12174(9) 0.83526(9) 0.0749(5) Uani 0.5 1 d . . P O .
O01W O -0.3993(14) 0.2152(13) 0.9062(12) 0.087(6) Uiso 0.5 1 d . . P O .
O02W O -0.4255(14) 0.0488(12) 0.9302(12) 0.085(6) Uiso 0.5 1 d . . P O .
O03W O -0.3432(16) 0.0970(14) 0.7304(13) 0.100(7) Uiso 0.5 1 d . . P O .
O04W O -0.4834(13) 0.1584(11) 0.8376(11) 0.074(5) Uiso 0.5 1 d . . P O .
O05W O -0.283(2) 0.002(2) 0.8235(19) 0.143(11) Uiso 0.5 1 d . . P O .
Yb2 Yb -0.45057(11) 0.48558(9) 0.97167(10) 0.0715(5) Uani 0.5 1 d . . P . .
O06W O -0.5693(14) 0.5101(12) 1.0761(13) 0.075(6) Uiso 0.5 1 d . . P Q .
O07W O -0.4337(13) 0.5361(11) 1.0476(11) 0.061(5) Uiso 0.5 1 d . . P Q .
O08W O -0.3769(13) 0.5431(12) 0.8651(11) 0.080(6) Uiso 0.5 1 d . . P Q .
O09W O -0.5898(17) 0.4414(16) 0.9729(15) 0.093(8) Uiso 0.5 1 d . . P Q .
Yb3 Yb -0.04343(10) 0.24539(9) 0.49066(9) 0.0976(5) Uani 0.6667 1 d . . P A 1
O10W O -0.1437(12) 0.2871(10) 0.5869(9) 0.152(6) Uani 1 1 d . U . . .
O11W O -0.1737(13) 0.2844(12) 0.4714(12) 0.116(7) Uani 0.6667 1 d . U P A 1
O12W O -0.0368(13) 0.2012(11) 0.3943(12) 0.112(7) Uani 0.6667 1 d . . P A 1
O13W O 0.0596(13) 0.1529(12) 0.5100(13) 0.120(7) Uani 0.6667 1 d . U P A 1
O14W O -0.0619(10) 0.3639(12) 0.4378(9) 0.100(6) Uani 0.6667 1 d . U P A 1
O15W O -0.1048(18) 0.1562(16) 0.5438(15) 0.113(8) Uiso 0.5 1 d . . P A 1
O16W O 0.084(2) 0.271(2) 0.399(2) 0.148(12) Uiso 0.5 1 d . . P A 1
Yb4 Yb -0.18392(19) 0.71555(16) 0.78938(16) 0.0898(8) Uani 0.3333 1 d D . P B 1
O17W O -0.2696(17) 0.8091(16) 0.8464(15) 0.101(7) Uiso 0.5 1 d . . P B 1
O18W O -0.288(2) 0.6716(18) 0.8750(17) 0.126(10) Uiso 0.5 1 d . . P B 1
O19W O -0.154(2) 0.600(2) 0.785(2) 0.098(11) Uiso 0.3333 1 d . . P B 1
O20W O -0.426(3) 0.829(3) 0.762(3) 0.143(17) Uiso 0.3333 1 d . . P C 1
O21W O -0.142(4) 0.697(3) 0.6701(11) 0.16(2) Uiso 0.3333 1 d D . P B 1
O22W O -0.317(3) 0.755(2) 0.753(2) 0.108(12) Uiso 0.3333 1 d . . P B 1
O23W O -0.153(4) 0.832(3) 0.730(3) 0.16(2) Uiso 0.3333 1 d . . P B 1
Yb5 Yb -0.28210(19) 0.79648(18) 0.91576(17) 0.0927(9) Uani 0.3333 1 d . . P D 2
O24W O -0.2312(14) 0.7501(12) 1.0276(12) 0.084(6) Uiso 0.5 1 d . . P D 2
O25W O -0.4017(18) 0.7654(16) 0.9746(15) 0.069(7) Uiso 0.3333 1 d . . P D 2
O26W O -0.290(2) 0.750(2) 0.8446(19) 0.089(9) Uiso 0.3333 1 d . . P D 2
O27W O -0.2916(18) 0.8636(17) 0.8263(15) 0.069(7) Uiso 0.3333 1 d . . P D 2
O28W O -0.408(3) 0.878(2) 0.962(2) 0.105(12) Uiso 0.3333 1 d . . P D 2
O29W O -0.395(3) 0.838(3) 0.862(3) 0.132(15) Uiso 0.3333 1 d . . P D 2
O30W O -0.1929(19) 0.8870(17) 0.8960(16) 0.123(9) Uiso 0.5 1 d . . P D 2
O31W O -0.0305(8) -0.1492(6) 0.8263(7) 0.102(4) Uani 1 1 d . . . . .
O32W O -0.4675(10) 0.2571(7) 0.6795(9) 0.125(5) Uani 1 1 d . . . . .
O33W O -0.7088(16) 1.1263(14) 0.9175(13) 0.096(7) Uiso 0.5 1 d . . P . .
O34W O -0.4664(16) 0.0643(14) 1.0967(14) 0.101(7) Uiso 0.5 1 d . . P . .
O35W O -0.233(2) 0.2183(18) 0.4052(17) 0.129(10) Uiso 0.5 1 d . . P . .
O36W O -0.351(2) 0.2844(19) 0.5667(18) 0.137(11) Uiso 0.5 1 d . . P E 1
O37W O -0.2445(11) 0.1480(11) 0.5998(10) 0.064(5) Uiso 0.5 1 d . . P F 1
O38W O -0.358(2) 1.0694(18) 0.5901(17) 0.131(7) Uiso 0.5 1 d . . P G 1
O39W O -0.148(2) 0.7000(18) 0.8990(17) 0.131(7) Uiso 0.5 1 d . . P B 1
O101 O -0.3306(13) 0.8584(11) 0.9419(10) 0.070(5) Uiso 0.5 1 d . . P H 1
C101 C -0.4134(18) 0.9033(16) 0.9985(16) 0.063(7) Uiso 0.5 1 d . . P H 1
O40W O -0.235(3) -0.066(2) 0.694(2) 0.165(14) Uiso 0.5 1 d . . P I 2
O41W O -0.043(2) 0.4855(18) 0.7662(17) 0.127(10) Uiso 0.5 1 d . . P J 2
O42W O -0.2372(9) 0.1036(8) 0.5795(8) 0.044(3) Uiso 0.5 1 d . . P K 2
O201 O -0.0905(8) 0.5107(9) 0.5690(8) 0.052(4) Uiso 0.5 1 d D . P L 2
C201 C -0.1041(12) 0.5636(11) 0.6026(10) 0.034(4) Uiso 0.5 1 d . . P L 2
C202 C -0.0531(10) 0.5500(9) 0.6525(9) 0.022(3) Uiso 0.5 1 d . . P L 2
Cl1 Cl -0.1693(3) 0.1976(3) 0.5177(3) 0.0670(13) Uani 0.6667 1 d . . P M 2
Cl2 Cl 0.0551(5) 0.3604(5) 0.4393(6) 0.075(3) Uani 0.3333 1 d . U P N 3
O1 O -0.2374(7) 0.3929(7) 0.7593(7) 0.099(4) Uani 1 1 d . . . . .
O2 O -0.3440(10) 0.2274(9) 0.7546(9) 0.131(5) Uani 1 1 d . U . . .
O3 O 0.0019(7) 0.2298(6) 0.8059(6) 0.090(3) Uani 1 1 d . . . . .
O4 O -0.4345(9) 0.7101(8) 0.6897(8) 0.113(4) Uani 1 1 d . U . . .
O5 O -0.2021(8) 0.1349(7) 0.7589(7) 0.097(4) Uani 1 1 d . . . . .
C1 C -0.0713(6) 0.2448(6) 0.7913(6) 0.073(4) Uani 1 1 d G . . . .
C2 C -0.1210(7) 0.3147(6) 0.7846(6) 0.093(5) Uani 1 1 d G . . . .
H2 H -0.1033 0.3565 0.7896 0.112 Uiso 1 1 calc R U . . .
C3 C -0.1971(7) 0.3236(6) 0.7705(6) 0.082(5) Uani 1 1 d G . . . .
C13 C -0.2235(7) 0.2626(7) 0.7630(6) 0.089(5) Uani 1 1 d G . . . .
C14 C -0.1738(7) 0.1927(6) 0.7697(7) 0.094(5) Uani 1 1 d G . . . .
C15 C -0.0977(7) 0.1838(6) 0.7838(6) 0.093(5) Uani 1 1 d G . . . .
H15 H -0.0638 0.1360 0.7884 0.112 Uiso 1 1 calc R U . . .
C4 C -0.3107(11) 0.4066(10) 0.7434(10) 0.095(6) Uani 1 1 d . . . . .
C5 C -0.3451(7) 0.4871(6) 0.7313(8) 0.105(7) Uani 1 1 d G . . . .
C6 C -0.2925(8) 0.5367(7) 0.7123(8) 0.117(7) Uani 1 1 d G U . . .
H6 H -0.2347 0.5197 0.7090 0.140 Uiso 1 1 calc R U . . .
C7 C -0.3235(8) 0.6102(7) 0.6980(8) 0.119(7) Uani 1 1 d G U . . .
H7 H -0.2875 0.6447 0.6848 0.143 Uiso 1 1 calc R U . . .
C8 C -0.4071(7) 0.6342(6) 0.7029(7) 0.099(6) Uani 1 1 d G . . . .
C9 C -0.4597(6) 0.5847(6) 0.7219(7) 0.082(5) Uani 1 1 d G . . . .
H9 H -0.5175 0.6016 0.7251 0.099 Uiso 1 1 calc R U . . .
C10 C -0.4287(7) 0.5111(6) 0.7361(7) 0.086(5) Uani 1 1 d G . . . .
H10 H -0.4648 0.4766 0.7493 0.103 Uiso 1 1 calc R U . . .
C11 C -0.3456(13) 0.3526(11) 0.7425(11) 0.100(6) Uani 1 1 d . U . . .
H11 H -0.3985 0.3635 0.7338 0.120 Uiso 1 1 calc R U . . .
C12 C -0.3064(14) 0.2816(13) 0.7539(12) 0.112(6) Uani 1 1 d . U . . .
C16 C 0.0330(9) 0.2918(9) 0.8139(8) 0.075(4) Uani 1 1 d . . . . .
H161 H 0.0839 0.2731 0.8286 0.112 Uiso 1 1 calc R U . . .
H162 H -0.0099 0.3198 0.8489 0.112 Uiso 1 1 calc R U . . .
H163 H 0.0457 0.3242 0.7694 0.112 Uiso 1 1 calc R U . . .
C17 C -0.5211(10) 0.7328(10) 0.6865(9) 0.096(6) Uani 1 1 d . . . . .
H171 H -0.5331 0.7861 0.6711 0.144 Uiso 1 1 calc R U . . .
H172 H -0.5594 0.7213 0.7327 0.144 Uiso 1 1 calc R U . . .
H173 H -0.5288 0.7063 0.6536 0.144 Uiso 1 1 calc R U . . .
C18 C -0.1453(17) 0.0671(15) 0.7536(15) 0.063(7) Uiso 0.5 1 d . . P O 1
H181 H -0.1598 0.0380 0.7266 0.094 Uiso 0.5 1 calc R U P O 1
H182 H -0.1479 0.0400 0.8002 0.094 Uiso 0.5 1 calc R U P O 1
H183 H -0.0884 0.0760 0.7303 0.094 Uiso 0.5 1 calc R U P O 1
C18' C -0.219(2) 0.167(2) 0.680(2) 0.097(11) Uiso 0.5 1 d . . P O 2
H184 H -0.2394 0.1303 0.6664 0.146 Uiso 0.5 1 calc R U P O 2
H185 H -0.2603 0.2132 0.6832 0.146 Uiso 0.5 1 calc R U P O 2
H186 H -0.1660 0.1759 0.6460 0.146 Uiso 0.5 1 calc R U P O 2
O1A O 0.2858(5) 0.2762(5) 0.7101(5) 0.057(2) Uani 1 1 d . . . . .
C11A C 0.2264(7) 0.2914(6) 0.6784(6) 0.046(3) Uani 1 1 d . . . . .
C12A C 0.1980(7) 0.2369(6) 0.6601(6) 0.049(3) Uani 1 1 d . . . . .
C13A C 0.1358(10) 0.2575(7) 0.6318(9) 0.076(4) Uani 1 1 d . . . . .
H13A H 0.1151 0.2204 0.6214 0.091 Uiso 1 1 calc R U . . .
C14A C 0.0986(12) 0.3321(8) 0.6162(10) 0.087(5) Uani 1 1 d . . . . .
C15A C 0.1304(11) 0.3851(7) 0.6354(8) 0.077(5) Uani 1 1 d . . . . .
H15A H 0.1061 0.4360 0.6274 0.092 Uiso 1 1 calc R U . . .
C16A C 0.1918(8) 0.3657(7) 0.6635(6) 0.051(3) Uani 1 1 d . . . . .
S1A S 0.0228(4) 0.3571(2) 0.5716(3) 0.1109(18) Uani 1 1 d D . . . .
O11A O 0.0145(18) 0.2936(11) 0.5524(12) 0.113(4) Uiso 0.5 1 d D . P A 1
O12A O 0.0480(18) 0.4096(10) 0.5144(10) 0.113(4) Uiso 0.5 1 d D . P A 1
O13A O -0.0457(14) 0.3858(12) 0.6229(11) 0.113(4) Uiso 0.5 1 d D . P A 1
O14A O 0.0366(18) 0.3021(11) 0.5311(11) 0.113(4) Uiso 0.5 1 d D . P A 2
O15A O 0.0300(18) 0.4261(8) 0.5329(11) 0.113(4) Uiso 0.5 1 d D . P A 2
O16A O -0.0465(14) 0.3574(12) 0.6286(11) 0.113(4) Uiso 0.5 1 d D . P A 2
C1A C 0.2406(7) 0.1554(6) 0.6685(7) 0.053(3) Uani 1 1 d . . . . .
H1AA H 0.2734 0.1417 0.6220 0.064 Uiso 1 1 calc R U . . .
H1AB H 0.2804 0.1490 0.6957 0.064 Uiso 1 1 calc R U . . .
O2A O 0.1758(5) 0.1314(4) 0.8111(5) 0.055(2) Uani 1 1 d . . . . .
C21A C 0.1522(7) 0.0919(6) 0.7751(7) 0.051(3) Uani 1 1 d . . . . .
C22A C 0.1037(7) 0.0378(6) 0.8094(7) 0.054(3) Uani 1 1 d . . . . .
C23A C 0.0810(9) 0.0020(6) 0.7713(8) 0.065(4) Uani 1 1 d . . . . .
H23A H 0.0457 -0.0325 0.7944 0.078 Uiso 1 1 calc R U . . .
C24A C 0.1070(8) 0.0133(6) 0.6989(8) 0.060(3) Uani 1 1 d . . . . .
C25A C 0.1576(8) 0.0646(6) 0.6660(7) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.1761 0.0729 0.6167 0.066 Uiso 1 1 calc R U . . .
C26A C 0.1819(8) 0.1039(6) 0.7031(7) 0.052(3) Uani 1 1 d . . . . .
S2A S 0.0774(3) -0.0335(2) 0.6486(3) 0.0880(13) Uani 1 1 d D . . . .
O21A O 0.0492(14) -0.0970(9) 0.6881(12) 0.116(4) Uiso 0.5 1 d D . P P 1
O22A O 0.1479(12) -0.0523(13) 0.5910(10) 0.116(4) Uiso 0.5 1 d D . P P 1
O23A O 0.0137(11) 0.0171(12) 0.6243(12) 0.116(4) Uiso 0.5 1 d D . P P 1
O24A O 0.0083(11) -0.0622(12) 0.6956(11) 0.116(4) Uiso 0.5 1 d D . P P 2
O25A O 0.0540(14) 0.0167(12) 0.5944(10) 0.116(4) Uiso 0.5 1 d D . P P 2
O26A O 0.1451(12) -0.0898(11) 0.6244(12) 0.116(4) Uiso 0.5 1 d D . P P 2
C2A C 0.0800(8) 0.0197(7) 0.8880(6) 0.057(3) Uani 1 1 d . . . . .
H2AA H 0.1257 0.0261 0.9041 0.069 Uiso 1 1 calc R U . . .
H2AB H 0.0751 -0.0328 0.9011 0.069 Uiso 1 1 calc R U . . .
O3A O 0.0718(5) 0.1411(5) 0.9521(5) 0.065(2) Uani 1 1 d . . . . .
C31A C -0.0043(7) 0.1250(6) 0.9583(6) 0.053(3) Uani 1 1 d . . . . .
C32A C -0.0779(7) 0.1641(6) 0.9973(6) 0.052(3) Uani 1 1 d . . . . .
C33A C -0.1508(9) 0.1452(8) 0.9985(7) 0.065(4) Uani 1 1 d . . . . .
H33A H -0.2027 0.1726 1.0228 0.078 Uiso 1 1 calc R U . . .
C34A C -0.1521(9) 0.0900(9) 0.9670(7) 0.070(4) Uani 1 1 d . . . . .
C35A C -0.0770(9) 0.0511(8) 0.9301(7) 0.066(4) Uani 1 1 d . . . . .
H35A H -0.0771 0.0122 0.9073 0.079 Uiso 1 1 calc R U . . .
C36A C -0.0029(8) 0.0676(7) 0.9261(6) 0.057(3) Uani 1 1 d . . . . .
S3A S -0.2484(3) 0.0671(3) 0.9728(2) 0.0888(13) Uani 1 1 d D . . . .
O31A O -0.2870(18) 0.1271(11) 0.9354(12) 0.145(12) Uiso 0.5 1 d D . P O 1
O32A O -0.2926(15) 0.0586(13) 1.0424(7) 0.110(8) Uiso 0.5 1 d D . P O 1
O33A O -0.231(2) 0.0030(10) 0.9439(12) 0.146(12) Uiso 0.5 1 d D . P O 1
O34A O -0.3123(11) 0.1093(9) 1.0178(8) 0.081(6) Uiso 0.5 1 d D . P O 2
O35A O -0.2389(14) -0.0072(7) 0.9963(9) 0.093(7) Uiso 0.5 1 d D . P O 2
O36A O -0.2551(15) 0.0839(11) 0.9057(7) 0.103(8) Uiso 0.5 1 d D . P O 2
C3A C -0.0805(8) 0.2195(7) 1.0412(6) 0.062(3) Uani 1 1 d . . . . .
H3AA H -0.0346 0.2007 1.0632 0.074 Uiso 1 1 calc R U . . .
H3AB H -0.1341 0.2232 1.0789 0.074 Uiso 1 1 calc R U . . .
O4A O 0.0695(6) 0.2703(5) 0.9960(5) 0.066(2) Uani 1 1 d . . . . .
C41A C 0.0033(9) 0.3196(6) 0.9846(6) 0.055(3) Uani 1 1 d . . . . .
C42A C 0.0084(9) 0.3946(7) 0.9539(6) 0.062(4) Uani 1 1 d . . . . .
C43A C -0.0630(10) 0.4395(7) 0.9403(7) 0.069(4) Uani 1 1 d . . . . .
H43A H -0.0609 0.4890 0.9191 0.083 Uiso 1 1 calc R U . . .
C44A C -0.1378(10) 0.4152(8) 0.9566(7) 0.071(4) Uani 1 1 d . . . . .
C45A C -0.1417(9) 0.3435(7) 0.9881(7) 0.067(4) Uani 1 1 d . . . . .
H45A H -0.1928 0.3267 1.0000 0.080 Uiso 1 1 calc R U . . .
C46A C -0.0723(8) 0.2960(6) 1.0026(6) 0.052(3) Uani 1 1 d . . . . .
S4A S -0.2241(3) 0.4762(2) 0.9372(2) 0.0960(16) Uani 1 1 d D . . . .
O41A O -0.2965(13) 0.4484(14) 0.9786(11) 0.113(4) Uiso 0.5 1 d D . P Q 1
O42A O -0.2118(17) 0.4769(14) 0.8654(6) 0.113(4) Uiso 0.5 1 d D . P Q 1
O43A O -0.2245(17) 0.5458(10) 0.9523(11) 0.113(4) Uiso 0.5 1 d D . P Q 1
O44A O -0.2909(13) 0.4388(14) 0.9524(11) 0.113(4) Uiso 0.5 1 d D . P Q 2
O45A O -0.1948(17) 0.5024(14) 0.8659(6) 0.113(4) Uiso 0.5 1 d D . P Q 2
O46A O -0.2436(17) 0.5322(11) 0.9792(11) 0.113(4) Uiso 0.5 1 d D . P Q 2
C4A C 0.0894(9) 0.4236(7) 0.9344(7) 0.065(4) Uani 1 1 d . . . . .
H4AA H 0.0842 0.4561 0.9683 0.078 Uiso 1 1 calc R U . . .
H4AB H 0.1361 0.3814 0.9377 0.078 Uiso 1 1 calc R U . . .
O5A O 0.1899(6) 0.3545(4) 0.8218(5) 0.063(2) Uani 1 1 d . . . . .
C51A C 0.1572(9) 0.4283(7) 0.8088(7) 0.062(4) Uani 1 1 d . . . . .
C52A C 0.1730(8) 0.4648(6) 0.7390(7) 0.057(3) Uani 1 1 d . . . . .
C53A C 0.1374(8) 0.5388(7) 0.7269(7) 0.057(3) Uani 1 1 d . . . . .
H53A H 0.1446 0.5635 0.6808 0.068 Uiso 1 1 calc R U . . .
C54A C 0.0913(8) 0.5764(7) 0.7825(7) 0.058(3) Uani 1 1 d . . . . .
C55A C 0.0785(9) 0.5389(7) 0.8504(7) 0.065(4) Uani 1 1 d . . . . .
H55A H 0.0473 0.5654 0.8883 0.078 Uiso 1 1 calc R U . . .
C56A C 0.1097(9) 0.4654(7) 0.8635(7) 0.062(3) Uani 1 1 d . . . . .
S5A S 0.0462(2) 0.67043(18) 0.76944(19) 0.0682(9) Uani 1 1 d D . . . .
O51A O 0.0833(13) 0.6961(14) 0.6989(6) 0.118(9) Uiso 0.5 1 d D . P R 1
O52A O 0.0653(12) 0.7070(12) 0.8144(9) 0.093(7) Uiso 0.5 1 d D . P R 1
O53A O -0.0412(7) 0.6758(13) 0.7845(10) 0.098(7) Uiso 0.5 1 d D . P B 1
O54A O 0.0138(9) 0.6939(10) 0.8361(6) 0.065(5) Uiso 0.5 1 d D . P R 2
O55A O -0.0184(9) 0.6774(12) 0.7387(8) 0.084(6) Uiso 0.5 1 d D . P R 2
O56A O 0.1114(8) 0.7062(9) 0.7256(7) 0.062(4) Uiso 0.5 1 d D . P R 2
C5A C 0.2284(9) 0.4239(7) 0.6786(7) 0.060(3) Uani 1 1 d . . . . .
H5AA H 0.2823 0.3996 0.6882 0.072 Uiso 1 1 calc R U . . .
H5AB H 0.2406 0.4605 0.6364 0.072 Uiso 1 1 calc R U . . .
O1B O -0.7969(5) 0.7778(4) 0.7804(5) 0.057(2) Uani 1 1 d . . . . .
C11B C -0.7401(8) 0.7525(6) 0.8135(6) 0.051(3) Uani 1 1 d . . . . .
C12B C -0.7047(8) 0.8034(6) 0.8315(6) 0.055(3) Uani 1 1 d . . . . .
C13B C -0.6454(8) 0.7829(6) 0.8613(6) 0.054(3) Uani 1 1 d . . . . .
H13B H -0.6224 0.8191 0.8708 0.064 Uiso 1 1 calc R U . . .
C14B C -0.6151(8) 0.7084(7) 0.8796(7) 0.058(3) Uani 1 1 d . . . . .
C15B C -0.6490(9) 0.6560(7) 0.8657(6) 0.056(3) Uani 1 1 d . . . . .
H15B H -0.6279 0.6051 0.8780 0.067 Uiso 1 1 calc R U . . .
C16B C -0.7102(7) 0.6751(6) 0.8356(6) 0.045(3) Uani 1 1 d . . . . .
S1B S -0.5307(3) 0.6811(2) 0.9171(2) 0.0796(11) Uani 1 1 d D . . . .
O11B O -0.5366(8) 0.6077(5) 0.9502(5) 0.102(4) Uani 1 1 d D . . . .
O12B O -0.4551(6) 0.6819(7) 0.8611(6) 0.111(4) Uani 1 1 d D . . . .
O13B O -0.5411(8) 0.7305(6) 0.9634(6) 0.118(5) Uani 1 1 d D . . . .
C1B C -0.7430(8) 0.8859(6) 0.8176(7) 0.057(3) Uani 1 1 d . . . . .
H1BA H -0.7970 0.8906 0.8082 0.069 Uiso 1 1 calc R U . . .
H1BB H -0.7550 0.9084 0.8601 0.069 Uiso 1 1 calc R U . . .
O2B O -0.6972(5) 0.8649(4) 0.6725(5) 0.058(2) Uani 1 1 d . . . . .
C21B C -0.6685(7) 0.9172(6) 0.6910(7) 0.051(3) Uani 1 1 d . . . . .
C22B C -0.6194(8) 0.9588(6) 0.6360(6) 0.051(3) Uani 1 1 d . . . . .
C23B C -0.5887(8) 1.0121(6) 0.6512(7) 0.055(3) Uani 1 1 d . . . . .
H23B H -0.5560 1.0418 0.6147 0.066 Uiso 1 1 calc R U . . .
C24B C -0.6051(8) 1.0223(6) 0.7181(7) 0.056(3) Uani 1 1 d . . . . .
C25B C -0.6551(7) 0.9821(6) 0.7723(7) 0.053(3) Uani 1 1 d . . . . .
H25B H -0.6666 0.9903 0.8188 0.063 Uiso 1 1 calc R U . . .
C26B C -0.6882(7) 0.9292(6) 0.7577(7) 0.049(3) Uani 1 1 d . . . . .
S2B S -0.5606(2) 1.0879(2) 0.7375(2) 0.0727(10) Uani 1 1 d D . . . .
O21B O -0.5087(10) 1.1188(11) 0.6745(8) 0.095(7) Uiso 0.5 1 d D . P S 1
O22B O -0.6301(9) 1.1431(8) 0.7662(8) 0.070(5) Uiso 0.5 1 d D . P S 1
O23B O -0.5157(11) 1.0541(12) 0.7859(8) 0.108(8) Uiso 0.5 1 d D . P S 1
O24B O -0.5880(12) 1.0891(11) 0.8098(6) 0.096(7) Uiso 0.5 1 d D . P S 2
O25B O -0.4732(8) 1.0581(11) 0.7148(9) 0.094(7) Uiso 0.5 1 d D . P S 2
O26B O -0.5815(10) 1.1570(7) 0.6994(8) 0.072(5) Uiso 0.5 1 d D . P S 2
C2B C -0.5966(8) 0.9417(7) 0.5634(7) 0.058(3) Uani 1 1 d . . . . .
H2BA H -0.5890 0.9876 0.5305 0.070 Uiso 1 1 calc R U . . .
H2BB H -0.6435 0.9244 0.5579 0.070 Uiso 1 1 calc R U . . .
O3B O -0.5804(7) 0.8120(6) 0.4990(5) 0.081(3) Uani 1 1 d . . . . .
C31B C -0.5136(9) 0.8233(8) 0.5137(6) 0.062(4) Uani 1 1 d . . . . .
C32B C -0.4386(9) 0.7709(7) 0.4956(6) 0.059(3) Uani 1 1 d . . . . .
C33B C -0.3699(10) 0.7788(8) 0.5120(7) 0.068(4) Uani 1 1 d . . . . .
H33B H -0.3189 0.7438 0.5006 0.082 Uiso 1 1 calc R U . . .
C34B C -0.3744(9) 0.8368(8) 0.5447(7) 0.062(3) Uani 1 1 d . . . . .
C35B C -0.4460(8) 0.8869(7) 0.5616(6) 0.056(3) Uani 1 1 d . . . . .
H35B H -0.4480 0.9256 0.5854 0.067 Uiso 1 1 calc R U . . .
C36B C -0.5175(9) 0.8837(7) 0.5449(6) 0.060(3) Uani 1 1 d . . . . .
S3B S -0.2867(3) 0.8476(3) 0.5658(2) 0.0846(12) Uani 1 1 d D . . . .
O31B O -0.3115(13) 0.9102(8) 0.6000(8) 0.116(3) Uiso 0.6667 1 d D . P T 1
O32B O -0.2626(12) 0.7832(8) 0.6092(8) 0.116(3) Uiso 0.6667 1 d D . P T 1
O33B O -0.2222(11) 0.8567(9) 0.5033(8) 0.116(3) Uiso 0.6667 1 d D . P T 1
O34B O -0.314(2) 0.8549(18) 0.6367(8) 0.116(3) Uiso 0.3333 1 d D . P T 2
O35B O -0.2228(18) 0.7849(13) 0.5519(16) 0.116(3) Uiso 0.3333 1 d D . P T 2
O36B O -0.263(2) 0.9119(11) 0.5238(15) 0.116(3) Uiso 0.3333 1 d D . P T 2
C3B C -0.4335(10) 0.7094(8) 0.4595(7) 0.073(4) Uani 1 1 d . . . . .
H3BA H -0.3818 0.7064 0.4199 0.087 Uiso 1 1 calc R U . . .
H3BB H -0.4816 0.7216 0.4401 0.087 Uiso 1 1 calc R U . . .
O4B O -0.5845(6) 0.6564(5) 0.5452(5) 0.066(2) Uani 1 1 d . . . . .
C41B C -0.5065(9) 0.6095(7) 0.5399(6) 0.059(3) Uani 1 1 d . . . . .
C42B C -0.5077(9) 0.5361(7) 0.5752(6) 0.058(3) Uani 1 1 d . . . . .
C43B C -0.4322(10) 0.4929(8) 0.5721(7) 0.071(4) Uani 1 1 d . . . . .
H43B H -0.4301 0.4436 0.5951 0.085 Uiso 1 1 calc R U . . .
C44B C -0.3606(9) 0.5147(9) 0.5390(8) 0.072(4) Uani 1 1 d . . . . .
C45B C -0.3602(10) 0.5869(9) 0.5019(8) 0.073(4) Uani 1 1 d . . . . .
H45B H -0.3086 0.6020 0.4768 0.087 Uiso 1 1 calc R U . . .
C46B C -0.4333(9) 0.6340(7) 0.5024(6) 0.061(3) Uani 1 1 d . . . . .
S4B S -0.2624(3) 0.4531(3) 0.5321(3) 0.0990(15) Uani 1 1 d D . . . .
O41B O -0.2744(15) 0.3953(9) 0.5852(8) 0.096(3) Uiso 0.5 1 d D . P U 1
O42B O -0.2379(14) 0.4316(12) 0.4671(7) 0.096(3) Uiso 0.5 1 d D . P U 1
O43B O -0.2091(13) 0.4936(11) 0.5382(10) 0.096(3) Uiso 0.5 1 d D . P U 1
O44B O -0.2884(15) 0.3858(9) 0.5605(9) 0.096(3) Uiso 0.5 1 d D . P U 2
O45B O -0.2125(13) 0.4520(12) 0.4652(6) 0.096(3) Uiso 0.5 1 d D . P U 2
O46B O -0.2319(11) 0.4760(12) 0.5753(8) 0.096(3) Uiso 0.5 1 d D . P U 2
C4B C -0.5877(9) 0.5084(7) 0.6101(7) 0.063(3) Uani 1 1 d . . . . .
H4BA H -0.6329 0.5424 0.5927 0.076 Uiso 1 1 calc R U . . .
H4BB H -0.5810 0.4594 0.5967 0.076 Uiso 1 1 calc R U . . .
O5B O -0.6833(5) 0.6296(4) 0.6861(4) 0.053(2) Uani 1 1 d . . . . .
C51B C -0.6639(7) 0.5610(6) 0.7212(7) 0.051(3) Uani 1 1 d . . . . .
C52B C -0.6962(7) 0.5536(6) 0.7938(7) 0.054(3) Uani 1 1 d . . . . .
C53B C -0.6750(8) 0.4863(6) 0.8324(7) 0.057(3) Uani 1 1 d . . . . .
H53B H -0.6941 0.4801 0.8817 0.068 Uiso 1 1 calc R U . . .
C54B C -0.6252(9) 0.4283(7) 0.7971(8) 0.062(4) Uani 1 1 d . . . . .
C55B C -0.5955(8) 0.4357(6) 0.7273(8) 0.061(3) Uani 1 1 d . . . . .
H55B H -0.5610 0.3945 0.7054 0.073 Uiso 1 1 calc R U . . .
C56B C -0.6145(8) 0.5017(7) 0.6877(7) 0.055(3) Uani 1 1 d . . . . .
S5B S -0.5951(3) 0.34432(18) 0.8516(3) 0.0868(13) Uani 1 1 d D . . . .
O51B O -0.6515(11) 0.3503(13) 0.9216(7) 0.096(3) Uiso 0.5 1 d D . P V 1
O52B O -0.6050(12) 0.2841(10) 0.8256(11) 0.096(3) Uiso 0.5 1 d D . P V 1
O53B O -0.5111(8) 0.3410(13) 0.8511(11) 0.096(3) Uiso 0.5 1 d D . P V 1
O54B O -0.6719(9) 0.3333(13) 0.9038(9) 0.096(3) Uiso 0.5 1 d D . P V 2
O55B O -0.5645(11) 0.2891(11) 0.8065(10) 0.096(3) Uiso 0.5 1 d D . P V 2
O56B O -0.5333(10) 0.3509(13) 0.8816(10) 0.096(3) Uiso 0.5 1 d D . P V 2
C5B C -0.7525(8) 0.6173(7) 0.8293(7) 0.056(3) Uani 1 1 d . . . . .
H5BA H -0.7837 0.5976 0.8766 0.067 Uiso 1 1 calc R U . . .
H5BB H -0.7941 0.6414 0.8038 0.067 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
Yb1 O05W 2.27(4) . ?
Yb1 O04W 2.27(2) . ?
Yb1 O03W 2.28(3) . ?
Yb1 O2 2.312(16) . ?
Yb1 O01W 2.34(2) . ?
Yb1 O36A 2.364(18) . ?
Yb1 O02W 2.37(2) . ?
Yb1 O5 2.512(12) . ?
Yb1 O31A 2.61(3) . ?
Yb2 O06W 0.92(3) 2_467 ?
Yb2 Yb2 1.749(4) 2_467 ?
Yb2 O07W 2.12(2) . ?
Yb2 O11B 2.124(9) 2_467 ?
Yb2 O07W 2.30(2) 2_467 ?
Yb2 O09W 2.31(3) 2_467 ?
Yb2 O08W 2.34(2) . ?
Yb2 O11B 2.448(10) . ?
Yb2 O06W 2.47(3) . ?
Yb2 O44A 2.59(2) . ?
Yb2 O41A 2.61(2) . ?
Yb2 O09W 2.72(3) . ?
O06W Yb2 0.92(3) 2_467 ?
O06W O08W 1.60(3) 2_467 ?
O07W O09W 0.65(3) 2_467 ?
O07W Yb2 2.30(2) 2_467 ?
O08W O06W 1.60(3) 2_467 ?
O09W O07W 0.65(3) 2_467 ?
O09W Yb2 2.31(3) 2_467 ?
Yb3 O15W 2.12(3) . ?
Yb3 O13W 2.23(2) . ?
Yb3 O12W 2.266(18) . ?
Yb3 O14W 2.27(2) . ?
Yb3 O11A 2.28(2) . ?
Yb3 O10W 2.294(16) . ?
Yb3 O11W 2.32(2) . ?
Yb3 O16W 2.46(4) . ?
O16W O21W 1.55(5) 2_566 ?
Yb4 O19W 2.13(4) . ?
Yb4 O18W 2.25(3) . ?
Yb4 O17W 2.26(3) . ?
Yb4 O53A 2.357(13) . ?
Yb4 O23W 2.37(6) . ?
Yb4 O21W 2.396(10) . ?
Yb4 O39W 2.47(3) . ?
Yb4 O22W 2.53(4) . ?
O21W O16W 1.55(5) 2_566 ?
Yb5 O26W 1.92(4) . ?
Yb5 O27W 2.04(3) . ?
Yb5 O25W 2.18(3) . ?
Yb5 O28W 2.36(4) . ?
Yb5 O29W 2.43(5) . ?
Yb5 O30W 2.46(3) . ?
Yb5 O24W 2.63(2) . ?
O101 C101 1.68(4) . ?
O201 C201 1.26(2) . ?
C201 C202 1.50(3) . ?
O1 C3 1.330(15) . ?
O1 C4 1.36(2) . ?
O2 C12 1.34(3) . ?
O3 C1 1.337(15) . ?
O3 C16 1.462(18) . ?
O4 C8 1.389(17) . ?
O4 C17 1.46(2) . ?
O5 C14 1.384(16) . ?
O5 C18 1.40(3) . ?
O5 C18' 1.69(4) . ?
C1 C2 1.389(7) . ?
C1 C15 1.393(7) . ?
C2 C3 1.395(7) . ?
C2 H2 0.9500 . ?
C3 C13 1.393(7) . ?
C13 C14 1.389(7) . ?
C13 C12 1.44(2) . ?
C14 C15 1.396(7) . ?
C15 H15 0.9500 . ?
C4 C11 1.31(3) . ?
C4 C5 1.49(2) . ?
C5 C10 1.373(7) . ?
C5 C6 1.374(7) . ?
C6 C7 1.365(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(7) . ?
C9 C10 1.364(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.35(3) . ?
C11 H11 0.9500 . ?
C16 H161 0.9800 . ?
C16 H162 0.9800 . ?
C16 H163 0.9800 . ?
C17 H171 0.9800 . ?
C17 H172 0.9800 . ?
C17 H173 0.9800 . ?
C18 H181 0.9800 . ?
C18 H182 0.9800 . ?
C18 H183 0.9800 . ?
C18' H184 0.9800 . ?
C18' H185 0.9800 . ?
C18' H186 0.9800 . ?
O1A C11A 1.330(15) . ?
C11A C16A 1.391(17) . ?
C11A C12A 1.405(17) . ?
C12A C13A 1.32(2) . ?
C12A C1A 1.531(16) . ?
C13A C14A 1.41(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.43(2) . ?
C14A S1A 1.749(19) . ?
C15A C16A 1.31(2) . ?
C15A H15A 0.9500 . ?
C16A C5A 1.521(18) . ?
S1A O16A 1.373(11) . ?
S1A O13A 1.381(11) . ?
S1A O15A 1.389(11) . ?
S1A O14A 1.392(11) . ?
S1A O11A 1.393(11) . ?
S1A O12A 1.397(11) . ?
C1A C26A 1.486(16) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O2A C21A 1.362(15) . ?
C21A C26A 1.389(18) . ?
C21A C22A 1.406(17) . ?
C22A C23A 1.33(2) . ?
C22A C2A 1.520(18) . ?
C23A C24A 1.39(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.385(18) . ?
C24A S2A 1.751(15) . ?
C25A C26A 1.382(19) . ?
C25A H25A 0.9500 . ?
S2A O26A 1.399(12) . ?
S2A O21A 1.400(12) . ?
S2A O25A 1.402(12) . ?
S2A O24A 1.412(12) . ?
S2A O23A 1.415(12) . ?
S2A O22A 1.422(12) . ?
C2A C36A 1.545(16) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
O3A C31A 1.378(16) . ?
C31A C36A 1.375(19) . ?
C31A C32A 1.382(16) . ?
C32A C33A 1.38(2) . ?
C32A C3A 1.503(19) . ?
C33A C34A 1.35(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.380(19) . ?
C34A S3A 1.778(16) . ?
C35A C36A 1.36(2) . ?
C35A H35A 0.9500 . ?
S3A O35A 1.373(12) . ?
S3A O33A 1.380(12) . ?
S3A O34A 1.381(11) . ?
S3A O32A 1.381(12) . ?
S3A O31A 1.382(12) . ?
S3A O36A 1.384(12) . ?
C3A C46A 1.514(17) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
O4A C41A 1.332(16) . ?
C41A C46A 1.391(19) . ?
C41A C42A 1.437(18) . ?
C42A C43A 1.38(2) . ?
C42A C4A 1.53(2) . ?
C43A C44A 1.39(2) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.381(19) . ?
C44A S4A 1.740(16) . ?
C45A C46A 1.379(19) . ?
C45A H45A 0.9500 . ?
S4A O45A 1.410(12) . ?
S4A O43A 1.411(12) . ?
S4A O46A 1.411(11) . ?
S4A O44A 1.416(12) . ?
S4A O41A 1.417(12) . ?
S4A O42A 1.420(12) . ?
C4A C56A 1.482(19) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O5A C51A 1.371(16) . ?
C51A C56A 1.368(18) . ?
C51A C52A 1.426(19) . ?
C52A C53A 1.385(18) . ?
C52A C5A 1.521(17) . ?
C53A C54A 1.380(18) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.404(19) . ?
C54A S5A 1.753(13) . ?
C55A C56A 1.361(19) . ?
C55A H55A 0.9500 . ?
S5A O56A 1.412(10) . ?
S5A O53A 1.415(10) . ?
S5A O55A 1.416(10) . ?
S5A O51A 1.417(10) . ?
S5A O54A 1.421(10) . ?
S5A O52A 1.421(10) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
O1B C11B 1.309(16) . ?
C11B C12B 1.422(19) . ?
C11B C16B 1.451(16) . ?
C12B C13B 1.296(19) . ?
C12B C1B 1.540(16) . ?
C13B C14B 1.390(18) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.386(18) . ?
C14B S1B 1.778(15) . ?
C15B C16B 1.329(18) . ?
C15B H15B 0.9500 . ?
C16B C5B 1.503(17) . ?
S1B O13B 1.410(9) . ?
S1B O11B 1.425(9) . ?
S1B O12B 1.430(9) . ?
O11B Yb2 2.124(9) 2_467 ?
C1B C26B 1.511(16) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
O2B C21B 1.374(15) . ?
C21B C26B 1.355(18) . ?
C21B C22B 1.397(17) . ?
C22B C23B 1.375(18) . ?
C22B C2B 1.499(18) . ?
C23B C24B 1.357(19) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.382(18) . ?
C24B S2B 1.780(14) . ?
C25B C26B 1.393(17) . ?
C25B H25B 0.9500 . ?
S2B O26B 1.404(11) . ?
S2B O23B 1.408(11) . ?
S2B O24B 1.408(11) . ?
S2B O21B 1.417(11) . ?
S2B O25B 1.423(11) . ?
S2B O22B 1.428(11) . ?
C2B C36B 1.513(19) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
O3B C31B 1.354(18) . ?
C31B C36B 1.398(19) . ?
C31B C32B 1.41(2) . ?
C32B C33B 1.38(2) . ?
C32B C3B 1.475(19) . ?
C33B C34B 1.37(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.345(19) . ?
C34B S3B 1.769(16) . ?
C35B C36B 1.40(2) . ?
C35B H35B 0.9500 . ?
S3B O36B 1.403(13) . ?
S3B O34B 1.405(13) . ?
S3B O35B 1.406(13) . ?
S3B O31B 1.407(12) . ?
S3B O32B 1.409(12) . ?
S3B O33B 1.410(12) . ?
C3B C46B 1.51(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
O4B C41B 1.396(17) . ?
C41B C46B 1.380(19) . ?
C41B C42B 1.425(18) . ?
C42B C43B 1.34(2) . ?
C42B C4B 1.498(19) . ?
C43B C44B 1.32(2) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.42(2) . ?
C44B S4B 1.778(15) . ?
C45B C46B 1.34(2) . ?
C45B H45B 0.9500 . ?
S4B O46B 1.354(10) . ?
S4B O45B 1.366(10) . ?
S4B O41B 1.377(11) . ?
S4B O42B 1.381(10) . ?
S4B O43B 1.381(11) . ?
S4B O44B 1.400(11) . ?
C4B C56B 1.497(19) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O5B C51B 1.363(14) . ?
C51B C56B 1.385(17) . ?
C51B C52B 1.402(18) . ?
C52B C53B 1.383(17) . ?
C52B C5B 1.497(16) . ?
C53B C54B 1.385(18) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.35(2) . ?
C54B S5B 1.808(14) . ?
C55B C56B 1.367(19) . ?
C55B H55B 0.9500 . ?
S5B O52B 1.421(11) . ?
S5B O55B 1.429(11) . ?
S5B O53B 1.429(11) . ?
S5B O56B 1.432(11) . ?
S5B O54B 1.436(11) . ?
S5B O51B 1.460(11) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?

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
O05W Yb1 O04W 118.9(11) . . ?
O05W Yb1 O03W 70.4(11) . . ?
O04W Yb1 O03W 78.1(8) . . ?
O05W Yb1 O2 130.9(10) . . ?
O04W Yb1 O2 78.1(7) . . ?
O03W Yb1 O2 69.2(8) . . ?
O05W Yb1 O01W 148.1(11) . . ?
O04W Yb1 O01W 75.6(8) . . ?
O03W Yb1 O01W 141.3(9) . . ?
O2 Yb1 O01W 77.9(7) . . ?
O05W Yb1 O36A 72.1(10) . . ?
O04W Yb1 O36A 143.8(7) . . ?
O03W Yb1 O36A 134.8(8) . . ?
O2 Yb1 O36A 122.8(7) . . ?
O01W Yb1 O36A 80.4(7) . . ?
O05W Yb1 O02W 74.0(11) . . ?
O04W Yb1 O02W 72.0(8) . . ?
O03W Yb1 O02W 112.7(9) . . ?
O2 Yb1 O02W 148.6(7) . . ?
O01W Yb1 O02W 85.5(8) . . ?
O36A Yb1 O02W 79.5(8) . . ?
O05W Yb1 O5 78.0(10) . . ?
O04W Yb1 O5 141.4(6) . . ?
O03W Yb1 O5 75.9(7) . . ?
O2 Yb1 O5 66.2(5) . . ?
O01W Yb1 O5 109.1(7) . . ?
O36A Yb1 O5 72.4(6) . . ?
O02W Yb1 O5 145.2(6) . . ?
O05W Yb1 O31A 94.6(10) . . ?
O04W Yb1 O31A 125.0(8) . . ?
O03W Yb1 O31A 156.9(9) . . ?
O2 Yb1 O31A 113.0(7) . . ?
O01W Yb1 O31A 56.7(7) . . ?
O02W Yb1 O31A 78.0(8) . . ?
O5 Yb1 O31A 84.0(7) . . ?
O06W Yb2 Yb2 132.4(14) 2_467 2_467 ?
O06W Yb2 O07W 134.0(15) 2_467 . ?
Yb2 Yb2 O07W 72.2(6) 2_467 . ?
O06W Yb2 O11B 132.1(14) 2_467 2_467 ?
Yb2 Yb2 O11B 77.8(3) 2_467 2_467 ?
O07W Yb2 O11B 85.3(7) . 2_467 ?
O06W Yb2 O07W 82.7(15) 2_467 2_467 ?
Yb2 Yb2 O07W 61.4(5) 2_467 2_467 ?
O07W Yb2 O07W 133.6(4) . 2_467 ?
O11B Yb2 O07W 85.1(7) 2_467 2_467 ?
O06W Yb2 O09W 117.8(16) 2_467 2_467 ?
Yb2 Yb2 O09W 82.9(7) 2_467 2_467 ?
O07W Yb2 O09W 16.2(8) . 2_467 ?
O11B Yb2 O09W 99.5(8) 2_467 2_467 ?
O07W Yb2 O09W 142.3(9) 2_467 2_467 ?
O06W Yb2 O08W 29.1(15) 2_467 . ?
Yb2 Yb2 O08W 131.2(5) 2_467 . ?
O07W Yb2 O08W 105.0(8) . . ?
O11B Yb2 O08W 150.8(6) 2_467 . ?
O07W Yb2 O08W 105.2(8) 2_467 . ?
O09W Yb2 O08W 88.8(9) 2_467 . ?
O06W Yb2 O11B 84.3(14) 2_467 . ?
Yb2 Yb2 O11B 58.0(3) 2_467 . ?
O07W Yb2 O11B 81.6(6) . . ?
O11B Yb2 O11B 135.7(2) 2_467 . ?
O07W Yb2 O11B 74.5(6) 2_467 . ?
O09W Yb2 O11B 76.6(7) 2_467 . ?
O08W Yb2 O11B 73.3(6) . . ?
O06W Yb2 O06W 148.5(10) 2_467 . ?
Yb2 Yb2 O06W 16.0(5) 2_467 . ?
O07W Yb2 O06W 61.6(8) . . ?
O11B Yb2 O06W 66.3(6) 2_467 . ?
O07W Yb2 O06W 73.0(7) 2_467 . ?
O09W Yb2 O06W 74.8(9) 2_467 . ?
O08W Yb2 O06W 142.5(7) . . ?
O11B Yb2 O06W 70.2(6) . . ?
O06W Yb2 O44A 78.2(14) 2_467 . ?
Yb2 Yb2 O44A 148.6(5) 2_467 . ?
O07W Yb2 O44A 80.3(7) . . ?
O11B Yb2 O44A 85.1(6) 2_467 . ?
O07W Yb2 O44A 143.5(7) 2_467 . ?
O09W Yb2 O44A 74.1(8) 2_467 . ?
O08W Yb2 O44A 70.2(7) . . ?
O11B Yb2 O44A 133.1(6) . . ?
O06W Yb2 O44A 133.0(7) . . ?
O06W Yb2 O41A 89.6(14) 2_467 . ?
Yb2 Yb2 O41A 136.1(5) 2_467 . ?
O07W Yb2 O41A 68.0(7) . . ?
O11B Yb2 O41A 81.3(6) 2_467 . ?
O07W Yb2 O41A 153.3(7) 2_467 . ?
O09W Yb2 O41A 63.2(8) 2_467 . ?
O08W Yb2 O41A 77.7(7) . . ?
O11B Yb2 O41A 130.3(6) . . ?
O06W Yb2 O41A 120.9(7) . . ?
O06W Yb2 O09W 92.1(15) 2_467 . ?
Yb2 Yb2 O09W 57.5(6) 2_467 . ?
O07W Yb2 O09W 128.3(8) . . ?
O11B Yb2 O09W 74.0(7) 2_467 . ?
O07W Yb2 O09W 11.4(8) 2_467 . ?
O09W Yb2 O09W 140.4(5) 2_467 . ?
O08W Yb2 O09W 116.2(8) . . ?
O11B Yb2 O09W 81.7(7) . . ?
O06W Yb2 O09W 66.7(8) . . ?
O44A Yb2 O09W 141.4(7) . . ?
O41A Yb2 O09W 147.9(8) . . ?
Yb2 O06W O08W 135(2) 2_467 2_467 ?
Yb2 O06W Yb2 31.5(10) 2_467 . ?
O08W O06W Yb2 132.1(14) 2_467 . ?
O09W O07W Yb2 99(4) 2_467 . ?
O09W O07W Yb2 124(4) 2_467 2_467 ?
Yb2 O07W Yb2 46.4(4) . 2_467 ?
O06W O08W Yb2 16.3(9) 2_467 . ?
O07W O09W Yb2 65(3) 2_467 2_467 ?
O07W O09W Yb2 44(3) 2_467 . ?
Yb2 O09W Yb2 39.6(5) 2_467 . ?
O15W Yb3 O13W 75.6(10) . . ?
O15W Yb3 O12W 83.8(10) . . ?
O13W Yb3 O12W 90.3(8) . . ?
O15W Yb3 O14W 144.6(9) . . ?
O13W Yb3 O14W 139.7(7) . . ?
O12W Yb3 O14W 92.1(7) . . ?
O15W Yb3 O11A 116.8(10) . . ?
O13W Yb3 O11A 77.2(9) . . ?
O12W Yb3 O11A 151.5(8) . . ?
O14W Yb3 O11A 81.9(8) . . ?
O15W Yb3 O10W 73.7(9) . . ?
O13W Yb3 O10W 116.5(8) . . ?
O12W Yb3 O10W 138.3(8) . . ?
O14W Yb3 O10W 86.9(6) . . ?
O11A Yb3 O10W 69.5(8) . . ?
O15W Yb3 O11W 77.2(10) . . ?
O13W Yb3 O11W 149.1(8) . . ?
O12W Yb3 O11W 72.2(7) . . ?
O14W Yb3 O11W 68.1(8) . . ?
O11A Yb3 O11W 129.2(8) . . ?
O10W Yb3 O11W 68.8(7) . . ?
O15W Yb3 O16W 140.6(12) . . ?
O13W Yb3 O16W 74.3(11) . . ?
O12W Yb3 O16W 71.5(11) . . ?
O14W Yb3 O16W 68.5(10) . . ?
O11A Yb3 O16W 80.4(11) . . ?
O10W Yb3 O16W 143.6(10) . . ?
O11W Yb3 O16W 121.0(11) . . ?
O21W O16W Yb3 161(3) 2_566 . ?
O19W Yb4 O18W 76.1(13) . . ?
O19W Yb4 O17W 146.8(13) . . ?
O18W Yb4 O17W 70.8(11) . . ?
O19W Yb4 O53A 73.2(12) . . ?
O18W Yb4 O53A 123.2(10) . . ?
O17W Yb4 O53A 123.4(9) . . ?
O19W Yb4 O23W 144.4(18) . . ?
O18W Yb4 O23W 138.3(17) . . ?
O17W Yb4 O23W 68.7(17) . . ?
O53A Yb4 O23W 88.0(16) . . ?
O19W Yb4 O21W 71.6(18) . . ?
O18W Yb4 O21W 126.2(17) . . ?
O17W Yb4 O21W 132.3(16) . . ?
O53A Yb4 O21W 86.6(16) . . ?
O23W Yb4 O21W 78(2) . . ?
O19W Yb4 O39W 93.1(13) . . ?
O18W Yb4 O39W 72.8(11) . . ?
O17W Yb4 O39W 74.4(10) . . ?
O53A Yb4 O39W 62.7(9) . . ?
O23W Yb4 O39W 104.8(17) . . ?
O21W Yb4 O39W 148.8(17) . . ?
O19W Yb4 O22W 102.1(14) . . ?
O18W Yb4 O22W 71.4(13) . . ?
O17W Yb4 O22W 70.5(12) . . ?
O53A Yb4 O22W 161.3(11) . . ?
O23W Yb4 O22W 86.1(18) . . ?
O21W Yb4 O22W 74.8(17) . . ?
O39W Yb4 O22W 136.0(12) . . ?
O16W O21W Yb4 137(4) 2_566 . ?
O26W Yb5 O27W 64.1(14) . . ?
O26W Yb5 O25W 84.5(13) . . ?
O27W Yb5 O25W 110.4(11) . . ?
O26W Yb5 O28W 111.6(15) . . ?
O27W Yb5 O28W 81.5(13) . . ?
O25W Yb5 O28W 53.8(13) . . ?
O26W Yb5 O29W 56.8(16) . . ?
O27W Yb5 O29W 47.8(14) . . ?
O25W Yb5 O29W 62.8(14) . . ?
O28W Yb5 O29W 56.3(16) . . ?
O26W Yb5 O30W 124.8(13) . . ?
O27W Yb5 O30W 73.6(11) . . ?
O25W Yb5 O30W 145.3(11) . . ?
O28W Yb5 O30W 94.6(13) . . ?
O29W Yb5 O30W 114.8(14) . . ?
O26W Yb5 O24W 134.9(12) . . ?
O27W Yb5 O24W 155.7(10) . . ?
O25W Yb5 O24W 88.9(9) . . ?
O28W Yb5 O24W 99.6(12) . . ?
O29W Yb5 O24W 149.9(13) . . ?
O30W Yb5 O24W 82.2(9) . . ?
O201 C201 C202 114.2(16) . . ?
C3 O1 C4 119.7(14) . . ?
C12 O2 Yb1 123.8(14) . . ?
C1 O3 C16 117.6(11) . . ?
C8 O4 C17 114.6(13) . . ?
C14 O5 C18 116.4(15) . . ?
C14 O5 C18' 101.3(16) . . ?
C14 O5 Yb1 114.2(9) . . ?
C18 O5 Yb1 113.0(13) . . ?
C18' O5 Yb1 102.1(15) . . ?
O3 C1 C2 125.0(9) . . ?
O3 C1 C15 115.2(9) . . ?
C2 C1 C15 119.7 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
O1 C3 C13 123.6(10) . . ?
O1 C3 C2 115.9(9) . . ?
C13 C3 C2 120.3 . . ?
C14 C13 C3 119.7 . . ?
C14 C13 C12 127.7(12) . . ?
C3 C13 C12 112.3(12) . . ?
O5 C14 C13 116.8(9) . . ?
O5 C14 C15 123.2(9) . . ?
C13 C14 C15 120.0 . . ?
C1 C15 C14 120.3 . . ?
C1 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C11 C4 O1 121.4(17) . . ?
C11 C4 C5 126.7(17) . . ?
O1 C4 C5 111.8(15) . . ?
C10 C5 C6 120.4 . . ?
C10 C5 C4 119.5(10) . . ?
C6 C5 C4 120.0(10) . . ?
C7 C6 C5 119.8 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 119.7 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.5 . . ?
C7 C8 O4 116.3(9) . . ?
C9 C8 O4 123.2(9) . . ?
C10 C9 C8 119.8 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C5 119.8 . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
C4 C11 C12 120(2) . . ?
C4 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
O2 C12 C11 119(2) . . ?
O2 C12 C13 118.9(18) . . ?
C11 C12 C13 121.9(19) . . ?
O3 C16 H161 109.5 . . ?
O3 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
O3 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
O4 C17 H171 109.5 . . ?
O4 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
O4 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
O5 C18 H181 109.5 . . ?
O5 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
O5 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
O5 C18' H184 109.5 . . ?
O5 C18' H185 109.5 . . ?
H184 C18' H185 109.5 . . ?
O5 C18' H186 109.5 . . ?
H184 C18' H186 109.5 . . ?
H185 C18' H186 109.5 . . ?
O1A C11A C16A 116.6(11) . . ?
O1A C11A C12A 123.3(11) . . ?
C16A C11A C12A 120.1(12) . . ?
C13A C12A C11A 118.7(12) . . ?
C13A C12A C1A 119.6(12) . . ?
C11A C12A C1A 121.6(11) . . ?
C12A C13A C14A 123.0(14) . . ?
C12A C13A H13A 118.5 . . ?
C14A C13A H13A 118.5 . . ?
C13A C14A C15A 115.8(16) . . ?
C13A C14A S1A 121.3(13) . . ?
C15A C14A S1A 122.7(12) . . ?
C16A C15A C14A 121.9(14) . . ?
C16A C15A H15A 119.1 . . ?
C14A C15A H15A 119.1 . . ?
C15A C16A C11A 120.4(12) . . ?
C15A C16A C5A 120.6(12) . . ?
C11A C16A C5A 119.1(13) . . ?
O16A S1A O15A 114.4(8) . . ?
O16A S1A O14A 114.5(8) . . ?
O15A S1A O14A 113.2(7) . . ?
O13A S1A O11A 113.6(8) . . ?
O13A S1A O12A 113.3(8) . . ?
O11A S1A O12A 112.3(8) . . ?
O16A S1A C14A 97.5(15) . . ?
O13A S1A C14A 99.9(15) . . ?
O15A S1A C14A 108.0(15) . . ?
O14A S1A C14A 107.6(15) . . ?
O11A S1A C14A 108.3(15) . . ?
O12A S1A C14A 108.6(15) . . ?
S1A O11A Yb3 147(2) . . ?
C26A C1A C12A 114.4(9) . . ?
C26A C1A H1AA 108.7 . . ?
C12A C1A H1AA 108.7 . . ?
C26A C1A H1AB 108.7 . . ?
C12A C1A H1AB 108.7 . . ?
H1AA C1A H1AB 107.6 . . ?
O2A C21A C26A 117.4(11) . . ?
O2A C21A C22A 121.3(12) . . ?
C26A C21A C22A 121.2(12) . . ?
C23A C22A C21A 118.5(12) . . ?
C23A C22A C2A 121.2(12) . . ?
C21A C22A C2A 120.3(13) . . ?
C22A C23A C24A 122.6(12) . . ?
C22A C23A H23A 118.7 . . ?
C24A C23A H23A 118.7 . . ?
C25A C24A C23A 118.0(13) . . ?
C25A C24A S2A 119.1(12) . . ?
C23A C24A S2A 122.9(10) . . ?
C26A C25A C24A 121.5(13) . . ?
C26A C25A H25A 119.2 . . ?
C24A C25A H25A 119.2 . . ?
C25A C26A C21A 117.9(11) . . ?
C25A C26A C1A 122.0(12) . . ?
C21A C26A C1A 120.0(12) . . ?
O26A S2A O25A 112.4(8) . . ?
O26A S2A O24A 111.7(8) . . ?
O25A S2A O24A 111.2(8) . . ?
O21A S2A O23A 111.7(8) . . ?
O21A S2A O22A 110.6(8) . . ?
O23A S2A O22A 109.2(8) . . ?
O26A S2A C24A 107.8(12) . . ?
O21A S2A C24A 110.7(13) . . ?
O25A S2A C24A 109.3(13) . . ?
O24A S2A C24A 103.9(13) . . ?
O23A S2A C24A 106.2(12) . . ?
O22A S2A C24A 108.3(12) . . ?
C22A C2A C36A 114.3(10) . . ?
C22A C2A H2AA 108.7 . . ?
C36A C2A H2AA 108.7 . . ?
C22A C2A H2AB 108.7 . . ?
C36A C2A H2AB 108.7 . . ?
H2AA C2A H2AB 107.6 . . ?
C36A C31A O3A 117.2(11) . . ?
C36A C31A C32A 122.3(12) . . ?
O3A C31A C32A 120.4(12) . . ?
C33A C32A C31A 115.9(13) . . ?
C33A C32A C3A 120.5(11) . . ?
C31A C32A C3A 123.4(12) . . ?
C34A C33A C32A 123.4(13) . . ?
C34A C33A H33A 118.3 . . ?
C32A C33A H33A 118.3 . . ?
C33A C34A C35A 118.7(15) . . ?
C33A C34A S3A 120.9(11) . . ?
C35A C34A S3A 120.3(13) . . ?
C36A C35A C34A 120.7(14) . . ?
C36A C35A H35A 119.6 . . ?
C34A C35A H35A 119.6 . . ?
C35A C36A C31A 118.7(12) . . ?
C35A C36A C2A 119.1(13) . . ?
C31A C36A C2A 122.1(12) . . ?
O35A S3A O34A 113.3(7) . . ?
O33A S3A O32A 112.3(8) . . ?
O33A S3A O31A 112.4(8) . . ?
O32A S3A O31A 112.3(8) . . ?
O35A S3A O36A 112.7(7) . . ?
O34A S3A O36A 112.0(7) . . ?
O35A S3A C34A 104.8(11) . . ?
O33A S3A C34A 108.2(15) . . ?
O34A S3A C34A 108.2(10) . . ?
O32A S3A C34A 106.8(12) . . ?
O31A S3A C34A 104.3(15) . . ?
O36A S3A C34A 105.1(12) . . ?
S3A O31A Yb1 125.7(16) . . ?
S3A O36A Yb1 146.2(14) . . ?
C32A C3A C46A 115.0(10) . . ?
C32A C3A H3AA 108.5 . . ?
C46A C3A H3AA 108.5 . . ?
C32A C3A H3AB 108.5 . . ?
C46A C3A H3AB 108.5 . . ?
H3AA C3A H3AB 107.5 . . ?
O4A C41A C46A 117.7(11) . . ?
O4A C41A C42A 122.2(13) . . ?
C46A C41A C42A 120.1(13) . . ?
C43A C42A C41A 117.0(14) . . ?
C43A C42A C4A 120.8(13) . . ?
C41A C42A C4A 122.1(13) . . ?
C42A C43A C44A 122.7(12) . . ?
C42A C43A H43A 118.7 . . ?
C44A C43A H43A 118.7 . . ?
C45A C44A C43A 119.0(14) . . ?
C45A C44A S4A 122.0(13) . . ?
C43A C44A S4A 119.0(11) . . ?
C46A C45A C44A 120.9(15) . . ?
C46A C45A H45A 119.6 . . ?
C44A C45A H45A 119.6 . . ?
C45A C46A C41A 120.2(12) . . ?
C45A C46A C3A 119.3(12) . . ?
C41A C46A C3A 120.5(12) . . ?
O45A S4A O46A 112.2(7) . . ?
O45A S4A O44A 112.6(7) . . ?
O46A S4A O44A 112.2(7) . . ?
O43A S4A O41A 112.2(7) . . ?
O43A S4A O42A 112.1(7) . . ?
O41A S4A O42A 111.5(7) . . ?
O45A S4A C44A 104.6(13) . . ?
O43A S4A C44A 107.3(14) . . ?
O46A S4A C44A 104.8(14) . . ?
O44A S4A C44A 109.8(14) . . ?
O41A S4A C44A 107.5(13) . . ?
O42A S4A C44A 105.9(13) . . ?
S4A O41A Yb2 130.6(16) . . ?
S4A O44A Yb2 132.2(16) . . ?
C56A C4A C42A 113.1(12) . . ?
C56A C4A H4AA 109.0 . . ?
C42A C4A H4AA 109.0 . . ?
C56A C4A H4AB 109.0 . . ?
C42A C4A H4AB 109.0 . . ?
H4AA C4A H4AB 107.8 . . ?
C56A C51A O5A 118.8(12) . . ?
C56A C51A C52A 121.3(12) . . ?
O5A C51A C52A 119.9(11) . . ?
C53A C52A C51A 118.9(11) . . ?
C53A C52A C5A 120.1(12) . . ?
C51A C52A C5A 121.0(11) . . ?
C54A C53A C52A 119.5(12) . . ?
C54A C53A H53A 120.2 . . ?
C52A C53A H53A 120.2 . . ?
C53A C54A C55A 119.9(12) . . ?
C53A C54A S5A 121.0(10) . . ?
C55A C54A S5A 119.2(9) . . ?
C56A C55A C54A 121.7(12) . . ?
C56A C55A H55A 119.1 . . ?
C54A C55A H55A 119.1 . . ?
C55A C56A C51A 118.6(13) . . ?
C55A C56A C4A 122.1(12) . . ?
C51A C56A C4A 119.2(12) . . ?
O56A S5A O55A 112.3(6) . . ?
O53A S5A O51A 112.0(7) . . ?
O56A S5A O54A 112.2(6) . . ?
O55A S5A O54A 111.5(6) . . ?
O53A S5A O52A 111.7(7) . . ?
O51A S5A O52A 111.2(7) . . ?
O56A S5A C54A 106.3(8) . . ?
O53A S5A C54A 107.4(11) . . ?
O55A S5A C54A 107.9(10) . . ?
O51A S5A C54A 106.1(12) . . ?
O54A S5A C54A 106.4(9) . . ?
O52A S5A C54A 108.1(11) . . ?
S5A O53A Yb4 164.3(15) . . ?
C52A C5A C16A 115.3(10) . . ?
C52A C5A H5AA 108.4 . . ?
C16A C5A H5AA 108.4 . . ?
C52A C5A H5AB 108.4 . . ?
C16A C5A H5AB 108.4 . . ?
H5AA C5A H5AB 107.5 . . ?
O1B C11B C12B 119.1(10) . . ?
O1B C11B C16B 125.3(11) . . ?
C12B C11B C16B 115.6(13) . . ?
C13B C12B C11B 123.0(11) . . ?
C13B C12B C1B 119.8(13) . . ?
C11B C12B C1B 117.1(13) . . ?
C12B C13B C14B 120.5(13) . . ?
C12B C13B H13B 119.8 . . ?
C14B C13B H13B 119.8 . . ?
C15B C14B C13B 119.4(13) . . ?
C15B C14B S1B 120.6(10) . . ?
C13B C14B S1B 120.0(11) . . ?
C16B C15B C14B 121.6(12) . . ?
C16B C15B H15B 119.2 . . ?
C14B C15B H15B 119.2 . . ?
C15B C16B C11B 119.7(11) . . ?
C15B C16B C5B 119.9(11) . . ?
C11B C16B C5B 120.2(12) . . ?
O13B S1B O11B 113.5(6) . . ?
O13B S1B O12B 112.2(6) . . ?
O11B S1B O12B 110.9(5) . . ?
O13B S1B C14B 108.9(7) . . ?
O11B S1B C14B 103.8(7) . . ?
O12B S1B C14B 107.0(7) . . ?
S1B O11B Yb2 161.1(8) . 2_467 ?
S1B O11B Yb2 142.1(8) . . ?
Yb2 O11B Yb2 44.3(2) 2_467 . ?
C26B C1B C12B 114.5(9) . . ?
C26B C1B H1BA 108.6 . . ?
C12B C1B H1BA 108.6 . . ?
C26B C1B H1BB 108.6 . . ?
C12B C1B H1BB 108.6 . . ?
H1BA C1B H1BB 107.6 . . ?
C26B C21B O2B 122.5(11) . . ?
C26B C21B C22B 122.0(12) . . ?
O2B C21B C22B 115.4(11) . . ?
C23B C22B C21B 118.1(12) . . ?
C23B C22B C2B 121.7(11) . . ?
C21B C22B C2B 120.1(11) . . ?
C24B C23B C22B 120.3(12) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C23B C24B C25B 121.6(12) . . ?
C23B C24B S2B 119.9(10) . . ?
C25B C24B S2B 118.5(11) . . ?
C24B C25B C26B 118.8(12) . . ?
C24B C25B H25B 120.6 . . ?
C26B C25B H25B 120.6 . . ?
C21B C26B C25B 119.1(11) . . ?
C21B C26B C1B 122.8(11) . . ?
C25B C26B C1B 118.1(12) . . ?
O26B S2B O24B 113.1(7) . . ?
O23B S2B O21B 111.9(7) . . ?
O26B S2B O25B 111.5(7) . . ?
O24B S2B O25B 111.0(7) . . ?
O23B S2B O22B 110.7(7) . . ?
O21B S2B O22B 110.2(7) . . ?
O26B S2B C24B 109.3(9) . . ?
O23B S2B C24B 110.4(11) . . ?
O24B S2B C24B 109.0(11) . . ?
O21B S2B C24B 108.1(11) . . ?
O25B S2B C24B 102.3(10) . . ?
O22B S2B C24B 105.2(9) . . ?
C22B C2B C36B 113.2(11) . . ?
C22B C2B H2BA 108.9 . . ?
C36B C2B H2BA 108.9 . . ?
C22B C2B H2BB 108.9 . . ?
C36B C2B H2BB 108.9 . . ?
H2BA C2B H2BB 107.7 . . ?
O3B C31B C36B 122.5(14) . . ?
O3B C31B C32B 116.6(12) . . ?
C36B C31B C32B 120.9(14) . . ?
C33B C32B C31B 118.4(13) . . ?
C33B C32B C3B 120.9(14) . . ?
C31B C32B C3B 120.7(14) . . ?
C34B C33B C32B 120.7(14) . . ?
C34B C33B H33B 119.6 . . ?
C32B C33B H33B 119.6 . . ?
C35B C34B C33B 120.8(14) . . ?
C35B C34B S3B 118.2(11) . . ?
C33B C34B S3B 121.1(12) . . ?
C34B C35B C36B 121.8(12) . . ?
C34B C35B H35B 119.1 . . ?
C36B C35B H35B 119.1 . . ?
C31B C36B C35B 117.3(13) . . ?
C31B C36B C2B 122.1(13) . . ?
C35B C36B C2B 120.5(12) . . ?
O36B S3B O34B 112.0(9) . . ?
O36B S3B O35B 111.9(9) . . ?
O34B S3B O35B 111.4(9) . . ?
O31B S3B O32B 111.3(7) . . ?
O31B S3B O33B 111.4(7) . . ?
O32B S3B O33B 110.9(7) . . ?
O36B S3B C34B 105.8(17) . . ?
O34B S3B C34B 106.6(17) . . ?
O35B S3B C34B 108.8(17) . . ?
O31B S3B C34B 107.6(10) . . ?
O32B S3B C34B 107.6(10) . . ?
O33B S3B C34B 107.8(10) . . ?
C32B C3B C46B 116.6(12) . . ?
C32B C3B H3BA 108.2 . . ?
C46B C3B H3BA 108.2 . . ?
C32B C3B H3BB 108.2 . . ?
C46B C3B H3BB 108.2 . . ?
H3BA C3B H3BB 107.3 . . ?
C46B C41B O4B 121.0(12) . . ?
C46B C41B C42B 123.0(13) . . ?
O4B C41B C42B 116.1(11) . . ?
C43B C42B C41B 115.2(13) . . ?
C43B C42B C4B 122.6(12) . . ?
C41B C42B C4B 122.2(13) . . ?
C44B C43B C42B 124.0(14) . . ?
C44B C43B H43B 118.0 . . ?
C42B C43B H43B 118.0 . . ?
C43B C44B C45B 120.3(14) . . ?
C43B C44B S4B 121.9(13) . . ?
C45B C44B S4B 117.6(12) . . ?
C46B C45B C44B 119.6(13) . . ?
C46B C45B H45B 120.2 . . ?
C44B C45B H45B 120.2 . . ?
C45B C46B C41B 117.9(13) . . ?
C45B C46B C3B 119.9(13) . . ?
C41B C46B C3B 122.1(14) . . ?
O46B S4B O45B 115.9(7) . . ?
O41B S4B O42B 113.1(7) . . ?
O41B S4B O43B 112.0(7) . . ?
O42B S4B O43B 112.0(7) . . ?
O46B S4B O44B 111.6(7) . . ?
O45B S4B O44B 111.6(7) . . ?
O46B S4B C44B 102.7(11) . . ?
O45B S4B C44B 112.9(12) . . ?
O41B S4B C44B 107.7(12) . . ?
O42B S4B C44B 105.6(12) . . ?
O43B S4B C44B 105.9(12) . . ?
O44B S4B C44B 100.9(12) . . ?
C56B C4B C42B 114.6(12) . . ?
C56B C4B H4BA 108.6 . . ?
C42B C4B H4BA 108.6 . . ?
C56B C4B H4BB 108.6 . . ?
C42B C4B H4BB 108.6 . . ?
H4BA C4B H4BB 107.6 . . ?
O5B C51B C56B 122.3(12) . . ?
O5B C51B C52B 116.4(10) . . ?
C56B C51B C52B 121.3(11) . . ?
C53B C52B C51B 118.9(11) . . ?
C53B C52B C5B 120.2(12) . . ?
C51B C52B C5B 120.9(11) . . ?
C52B C53B C54B 118.1(13) . . ?
C52B C53B H53B 121.0 . . ?
C54B C53B H53B 121.0 . . ?
C55B C54B C53B 122.5(12) . . ?
C55B C54B S5B 122.2(10) . . ?
C53B C54B S5B 115.0(11) . . ?
C54B C55B C56B 120.8(12) . . ?
C54B C55B H55B 119.6 . . ?
C56B C55B H55B 119.6 . . ?
C55B C56B C51B 118.3(12) . . ?
C55B C56B C4B 121.0(11) . . ?
C51B C56B C4B 120.7(12) . . ?
O52B S5B O53B 113.9(7) . . ?
O55B S5B O56B 112.4(7) . . ?
O55B S5B O54B 111.9(7) . . ?
O56B S5B O54B 111.7(7) . . ?
O52B S5B O51B 110.5(7) . . ?
O53B S5B O51B 109.9(7) . . ?
O52B S5B C54B 108.0(11) . . ?
O55B S5B C54B 104.3(11) . . ?
O53B S5B C54B 107.4(11) . . ?
O56B S5B C54B 111.7(11) . . ?
O54B S5B C54B 104.3(11) . . ?
O51B S5B C54B 107.0(11) . . ?
C52B C5B C16B 116.1(10) . . ?
C52B C5B H5BA 108.3 . . ?
C16B C5B H5BA 108.3 . . ?
C52B C5B H5BB 108.3 . . ?
C16B C5B H5BB 108.3 . . ?
H5BA C5B H5BB 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 O3 C1 C2 -1.5(16) . . . . ?
C16 O3 C1 C15 179.6(10) . . . . ?
O3 C1 C2 C3 -178.8(12) . . . . ?
C15 C1 C2 C3 0.0 . . . . ?
C4 O1 C3 C13 4(2) . . . . ?
C4 O1 C3 C2 178.3(13) . . . . ?
C1 C2 C3 O1 -174.7(12) . . . . ?
C1 C2 C3 C13 -0.1 . . . . ?
O1 C3 C13 C14 174.3(13) . . . . ?
C2 C3 C13 C14 0.1 . . . . ?
O1 C3 C13 C12 -10.2(15) . . . . ?
C2 C3 C13 C12 175.5(14) . . . . ?
C18 O5 C14 C13 169.1(15) . . . . ?
C18' O5 C14 C13 52.6(17) . . . . ?
Yb1 O5 C14 C13 -56.3(11) . . . . ?
C18 O5 C14 C15 -8(2) . . . . ?
C18' O5 C14 C15 -124.8(16) . . . . ?
Yb1 O5 C14 C15 126.3(8) . . . . ?
C3 C13 C14 O5 -177.5(12) . . . . ?
C12 C13 C14 O5 7.8(17) . . . . ?
C3 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C15 -174.7(16) . . . . ?
O3 C1 C15 C14 178.9(10) . . . . ?
C2 C1 C15 C14 0.0 . . . . ?
O5 C14 C15 C1 177.3(12) . . . . ?
C13 C14 C15 C1 0.0 . . . . ?
C3 O1 C4 C11 4(3) . . . . ?
C3 O1 C4 C5 -178.7(13) . . . . ?
C11 C4 C5 C10 18(3) . . . . ?
O1 C4 C5 C10 -159.8(12) . . . . ?
C11 C4 C5 C6 -159.4(18) . . . . ?
O1 C4 C5 C6 23(2) . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C7 176.9(15) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 O4 178.0(14) . . . . ?
C17 O4 C8 C7 172.5(12) . . . . ?
C17 O4 C8 C9 -10(2) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
O4 C8 C9 C10 -177.9(15) . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C4 C5 C10 C9 -176.9(15) . . . . ?
O1 C4 C11 C12 -3(3) . . . . ?
C5 C4 C11 C12 179(2) . . . . ?
Yb1 O2 C12 C11 -137.2(18) . . . . ?
Yb1 O2 C12 C13 45(3) . . . . ?
C4 C11 C12 O2 178(2) . . . . ?
C4 C11 C12 C13 -4(3) . . . . ?
C14 C13 C12 O2 3(3) . . . . ?
C3 C13 C12 O2 -171.9(17) . . . . ?
C14 C13 C12 C11 -174.6(16) . . . . ?
C3 C13 C12 C11 10(3) . . . . ?
O1A C11A C12A C13A 176.7(12) . . . . ?
C16A C11A C12A C13A -3.1(17) . . . . ?
O1A C11A C12A C1A -6.9(16) . . . . ?
C16A C11A C12A C1A 173.4(10) . . . . ?
C11A C12A C13A C14A 3(2) . . . . ?
C1A C12A C13A C14A -173.8(14) . . . . ?
C12A C13A C14A C15A -2(3) . . . . ?
C12A C13A C14A S1A 174.2(13) . . . . ?
C13A C14A C15A C16A 2(2) . . . . ?
S1A C14A C15A C16A -174.2(13) . . . . ?
C14A C15A C16A C11A -3(2) . . . . ?
C14A C15A C16A C5A 175.6(14) . . . . ?
O1A C11A C16A C15A -176.7(12) . . . . ?
C12A C11A C16A C15A 3.1(18) . . . . ?
O1A C11A C16A C5A 5.0(15) . . . . ?
C12A C11A C16A C5A -175.2(10) . . . . ?
C13A C14A S1A O16A 92.3(18) . . . . ?
C15A C14A S1A O16A -91.6(18) . . . . ?
C13A C14A S1A O13A 114.5(18) . . . . ?
C15A C14A S1A O13A -69.4(18) . . . . ?
C13A C14A S1A O15A -148.9(17) . . . . ?
C15A C14A S1A O15A 27(2) . . . . ?
C13A C14A S1A O14A -26(2) . . . . ?
C15A C14A S1A O14A 149.7(17) . . . . ?
C13A C14A S1A O11A -4(2) . . . . ?
C15A C14A S1A O11A 171.6(17) . . . . ?
C13A C14A S1A O12A -126.6(17) . . . . ?
C15A C14A S1A O12A 49.5(19) . . . . ?
O13A S1A O11A Yb3 78(3) . . . . ?
O12A S1A O11A Yb3 -52(3) . . . . ?
C14A S1A O11A Yb3 -172(2) . . . . ?
C13A C12A C1A C26A -51.3(17) . . . . ?
C11A C12A C1A C26A 132.3(12) . . . . ?
O2A C21A C22A C23A 178.6(11) . . . . ?
C26A C21A C22A C23A -5.3(17) . . . . ?
O2A C21A C22A C2A -2.8(16) . . . . ?
C26A C21A C22A C2A 173.3(10) . . . . ?
C21A C22A C23A C24A 3.5(19) . . . . ?
C2A C22A C23A C24A -175.1(11) . . . . ?
C22A C23A C24A C25A -0.8(19) . . . . ?
C22A C23A C24A S2A 180.0(10) . . . . ?
C23A C24A C25A C26A -0.2(18) . . . . ?
S2A C24A C25A C26A 179.0(9) . . . . ?
C24A C25A C26A C21A -1.6(17) . . . . ?
C24A C25A C26A C1A 175.9(11) . . . . ?
O2A C21A C26A C25A -179.4(10) . . . . ?
C22A C21A C26A C25A 4.4(17) . . . . ?
O2A C21A C26A C1A 3.0(16) . . . . ?
C22A C21A C26A C1A -173.2(10) . . . . ?
C12A C1A C26A C25A 99.9(13) . . . . ?
C12A C1A C26A C21A -82.7(15) . . . . ?
C25A C24A S2A O26A 78.8(14) . . . . ?
C23A C24A S2A O26A -102.0(14) . . . . ?
C25A C24A S2A O21A 162.1(13) . . . . ?
C23A C24A S2A O21A -18.8(15) . . . . ?
C25A C24A S2A O25A -43.7(14) . . . . ?
C23A C24A S2A O25A 135.5(14) . . . . ?
C25A C24A S2A O24A -162.5(13) . . . . ?
C23A C24A S2A O24A 16.7(15) . . . . ?
C25A C24A S2A O23A -76.6(14) . . . . ?
C23A C24A S2A O23A 102.6(14) . . . . ?
C25A C24A S2A O22A 40.6(14) . . . . ?
C23A C24A S2A O22A -140.2(14) . . . . ?
C23A C22A C2A C36A -92.5(15) . . . . ?
C21A C22A C2A C36A 88.9(15) . . . . ?
C36A C31A C32A C33A -3.9(17) . . . . ?
O3A C31A C32A C33A 178.2(11) . . . . ?
C36A C31A C32A C3A 170.9(11) . . . . ?
O3A C31A C32A C3A -7.1(17) . . . . ?
C31A C32A C33A C34A 3.1(19) . . . . ?
C3A C32A C33A C34A -171.8(13) . . . . ?
C32A C33A C34A C35A -2(2) . . . . ?
C32A C33A C34A S3A 178.3(10) . . . . ?
C33A C34A C35A C36A 1(2) . . . . ?
S3A C34A C35A C36A -179.2(11) . . . . ?
C34A C35A C36A C31A -1(2) . . . . ?
C34A C35A C36A C2A 176.4(12) . . . . ?
O3A C31A C36A C35A -178.9(11) . . . . ?
C32A C31A C36A C35A 3.2(18) . . . . ?
O3A C31A C36A C2A 3.4(16) . . . . ?
C32A C31A C36A C2A -174.5(11) . . . . ?
C22A C2A C36A C35A 79.3(15) . . . . ?
C22A C2A C36A C31A -103.0(15) . . . . ?
C33A C34A S3A O35A -126.7(14) . . . . ?
C35A C34A S3A O35A 53.1(15) . . . . ?
C33A C34A S3A O33A -172.1(16) . . . . ?
C35A C34A S3A O33A 7.7(18) . . . . ?
C33A C34A S3A O34A -5.6(16) . . . . ?
C35A C34A S3A O34A 174.2(13) . . . . ?
C33A C34A S3A O32A -51.0(17) . . . . ?
C35A C34A S3A O32A 128.8(15) . . . . ?
C33A C34A S3A O31A 68.0(17) . . . . ?
C35A C34A S3A O31A -112.2(16) . . . . ?
C33A C34A S3A O36A 114.3(15) . . . . ?
C35A C34A S3A O36A -65.9(15) . . . . ?
O33A S3A O31A Yb1 11(3) . . . . ?
O32A S3A O31A Yb1 -116.9(18) . . . . ?
C34A S3A O31A Yb1 127.9(17) . . . . ?
O35A S3A O36A Yb1 96(2) . . . . ?
O34A S3A O36A Yb1 -33(3) . . . . ?
C34A S3A O36A Yb1 -151(2) . . . . ?
C33A C32A C3A C46A -102.0(14) . . . . ?
C31A C32A C3A C46A 83.5(15) . . . . ?
O4A C41A C42A C43A 175.9(11) . . . . ?
C46A C41A C42A C43A -3.2(17) . . . . ?
O4A C41A C42A C4A -2.0(18) . . . . ?
C46A C41A C42A C4A 178.9(11) . . . . ?
C41A C42A C43A C44A 1.4(19) . . . . ?
C4A C42A C43A C44A 179.4(12) . . . . ?
C42A C43A C44A C45A 1(2) . . . . ?
C42A C43A C44A S4A -179.9(10) . . . . ?
C43A C44A C45A C46A -1(2) . . . . ?
S4A C44A C45A C46A 179.6(10) . . . . ?
C44A C45A C46A C41A -0.9(19) . . . . ?
C44A C45A C46A C3A 176.2(12) . . . . ?
O4A C41A C46A C45A -176.1(11) . . . . ?
C42A C41A C46A C45A 3.0(18) . . . . ?
O4A C41A C46A C3A 6.8(17) . . . . ?
C42A C41A C46A C3A -174.1(11) . . . . ?
C32A C3A C46A C45A 80.4(14) . . . . ?
C32A C3A C46A C41A -102.5(14) . . . . ?
C45A C44A S4A O45A -126.6(14) . . . . ?
C43A C44A S4A O45A 53.9(15) . . . . ?
C45A C44A S4A O43A 140.0(14) . . . . ?
C43A C44A S4A O43A -39.5(15) . . . . ?
C45A C44A S4A O46A 115.2(15) . . . . ?
C43A C44A S4A O46A -64.4(15) . . . . ?
C45A C44A S4A O44A -5.5(16) . . . . ?
C43A C44A S4A O44A 175.0(14) . . . . ?
C45A C44A S4A O41A 19.2(16) . . . . ?
C43A C44A S4A O41A -160.3(14) . . . . ?
C45A C44A S4A O42A -100.1(15) . . . . ?
C43A C44A S4A O42A 80.4(15) . . . . ?
O43A S4A O41A Yb2 75(2) . . . . ?
O42A S4A O41A Yb2 -52(2) . . . . ?
C44A S4A O41A Yb2 -167.3(13) . . . . ?
O45A S4A O44A Yb2 -82(2) . . . . ?
O46A S4A O44A Yb2 46(2) . . . . ?
C44A S4A O44A Yb2 161.6(13) . . . . ?
C43A C42A C4A C56A -45.5(16) . . . . ?
C41A C42A C4A C56A 132.3(13) . . . . ?
C56A C51A C52A C53A -2(2) . . . . ?
O5A C51A C52A C53A 178.2(12) . . . . ?
C56A C51A C52A C5A 177.8(13) . . . . ?
O5A C51A C52A C5A -2(2) . . . . ?
C51A C52A C53A C54A 3(2) . . . . ?
C5A C52A C53A C54A -176.2(12) . . . . ?
C52A C53A C54A C55A -2(2) . . . . ?
C52A C53A C54A S5A 179.3(10) . . . . ?
C53A C54A C55A C56A -1(2) . . . . ?
S5A C54A C55A C56A 177.8(12) . . . . ?
C54A C55A C56A C51A 2(2) . . . . ?
C54A C55A C56A C4A -173.5(13) . . . . ?
O5A C51A C56A C55A 178.9(13) . . . . ?
C52A C51A C56A C55A -1(2) . . . . ?
O5A C51A C56A C4A -5(2) . . . . ?
C52A C51A C56A C4A 174.9(13) . . . . ?
C42A C4A C56A C55A 86.4(16) . . . . ?
C42A C4A C56A C51A -89.5(17) . . . . ?
C53A C54A S5A O56A -52.5(14) . . . . ?
C55A C54A S5A O56A 129.0(12) . . . . ?
C53A C54A S5A O53A 106.8(14) . . . . ?
C55A C54A S5A O53A -71.7(15) . . . . ?
C53A C54A S5A O55A 68.1(14) . . . . ?
C55A C54A S5A O55A -110.4(13) . . . . ?
C53A C54A S5A O51A -13.2(15) . . . . ?
C55A C54A S5A O51A 168.3(13) . . . . ?
C53A C54A S5A O54A -172.2(12) . . . . ?
C55A C54A S5A O54A 9.3(14) . . . . ?
C53A C54A S5A O52A -132.5(14) . . . . ?
C55A C54A S5A O52A 49.0(15) . . . . ?
O51A S5A O53A Yb4 -40(5) . . . . ?
O52A S5A O53A Yb4 86(5) . . . . ?
C54A S5A O53A Yb4 -156(5) . . . . ?
C53A C52A C5A C16A -111.1(14) . . . . ?
C51A C52A C5A C16A 69.3(18) . . . . ?
C15A C16A C5A C52A 72.5(17) . . . . ?
C11A C16A C5A C52A -109.2(14) . . . . ?
O1B C11B C12B C13B -176.7(11) . . . . ?
C16B C11B C12B C13B 4.7(16) . . . . ?
O1B C11B C12B C1B 6.5(14) . . . . ?
C16B C11B C12B C1B -172.1(9) . . . . ?
C11B C12B C13B C14B -2.3(18) . . . . ?
C1B C12B C13B C14B 174.5(10) . . . . ?
C12B C13B C14B C15B -0.1(18) . . . . ?
C12B C13B C14B S1B 177.3(9) . . . . ?
C13B C14B C15B C16B -0.4(18) . . . . ?
S1B C14B C15B C16B -177.7(9) . . . . ?
C14B C15B C16B C11B 3.0(17) . . . . ?
C14B C15B C16B C5B -172.5(11) . . . . ?
O1B C11B C16B C15B 176.5(10) . . . . ?
C12B C11B C16B C15B -5.0(15) . . . . ?
O1B C11B C16B C5B -8.0(16) . . . . ?
C12B C11B C16B C5B 170.5(10) . . . . ?
C15B C14B S1B O13B -143.5(10) . . . . ?
C13B C14B S1B O13B 39.1(12) . . . . ?
C15B C14B S1B O11B -22.4(12) . . . . ?
C13B C14B S1B O11B 160.3(10) . . . . ?
C15B C14B S1B O12B 95.0(11) . . . . ?
C13B C14B S1B O12B -82.4(11) . . . . ?
O13B S1B O11B Yb2 -3(3) . . . 2_467 ?
O12B S1B O11B Yb2 124(2) . . . 2_467 ?
C14B S1B O11B Yb2 -121(3) . . . 2_467 ?
O13B S1B O11B Yb2 -101.8(11) . . . . ?
O12B S1B O11B Yb2 25.6(14) . . . . ?
C14B S1B O11B Yb2 140.2(11) . . . . ?
C13B C12B C1B C26B 75.2(16) . . . . ?
C11B C12B C1B C26B -107.8(13) . . . . ?
C26B C21B C22B C23B 1.8(17) . . . . ?
O2B C21B C22B C23B -180.0(10) . . . . ?
C26B C21B C22B C2B 177.8(11) . . . . ?
O2B C21B C22B C2B -4.0(16) . . . . ?
C21B C22B C23B C24B 1.1(18) . . . . ?
C2B C22B C23B C24B -174.8(11) . . . . ?
C22B C23B C24B C25B -2.4(19) . . . . ?
C22B C23B C24B S2B 176.6(9) . . . . ?
C23B C24B C25B C26B 0.8(18) . . . . ?
S2B C24B C25B C26B -178.2(9) . . . . ?
O2B C21B C26B C25B 178.6(10) . . . . ?
C22B C21B C26B C25B -3.3(17) . . . . ?
O2B C21B C26B C1B 0.3(17) . . . . ?
C22B C21B C26B C1B 178.5(11) . . . . ?
C24B C25B C26B C21B 2.0(17) . . . . ?
C24B C25B C26B C1B -179.7(11) . . . . ?
C12B C1B C26B C21B 65.9(17) . . . . ?
C12B C1B C26B C25B -112.4(13) . . . . ?
C23B C24B S2B O26B 54.9(13) . . . . ?
C25B C24B S2B O26B -126.0(11) . . . . ?
C23B C24B S2B O23B -125.0(12) . . . . ?
C25B C24B S2B O23B 54.1(13) . . . . ?
C23B C24B S2B O24B 179.0(12) . . . . ?
C25B C24B S2B O24B -2.0(13) . . . . ?
C23B C24B S2B O21B -2.3(13) . . . . ?
C25B C24B S2B O21B 176.8(11) . . . . ?
C23B C24B S2B O25B -63.4(13) . . . . ?
C25B C24B S2B O25B 115.6(11) . . . . ?
C23B C24B S2B O22B 115.5(12) . . . . ?
C25B C24B S2B O22B -65.5(12) . . . . ?
C23B C22B C2B C36B 88.3(14) . . . . ?
C21B C22B C2B C36B -87.5(14) . . . . ?
O3B C31B C32B C33B -177.7(11) . . . . ?
C36B C31B C32B C33B 2.7(18) . . . . ?
O3B C31B C32B C3B 2.8(17) . . . . ?
C36B C31B C32B C3B -176.8(11) . . . . ?
C31B C32B C33B C34B -0.6(19) . . . . ?
C3B C32B C33B C34B 179.0(12) . . . . ?
C32B C33B C34B C35B 0(2) . . . . ?
C32B C33B C34B S3B -179.9(10) . . . . ?
C33B C34B C35B C36B -2.0(19) . . . . ?
S3B C34B C35B C36B 178.1(9) . . . . ?
O3B C31B C36B C35B 176.1(11) . . . . ?
C32B C31B C36B C35B -4.3(17) . . . . ?
O3B C31B C36B C2B -1.0(18) . . . . ?
C32B C31B C36B C2B 178.5(11) . . . . ?
C34B C35B C36B C31B 4.0(17) . . . . ?
C34B C35B C36B C2B -178.9(12) . . . . ?
C22B C2B C36B C31B 131.5(12) . . . . ?
C22B C2B C36B C35B -45.5(15) . . . . ?
C35B C34B S3B O36B -67.1(17) . . . . ?
C33B C34B S3B O36B 113.0(17) . . . . ?
C35B C34B S3B O34B 52.3(17) . . . . ?
C33B C34B S3B O34B -127.7(17) . . . . ?
C35B C34B S3B O35B 172.5(16) . . . . ?
C33B C34B S3B O35B -7.4(18) . . . . ?
C35B C34B S3B O31B 1.4(14) . . . . ?
C33B C34B S3B O31B -178.5(12) . . . . ?
C35B C34B S3B O32B 121.5(12) . . . . ?
C33B C34B S3B O32B -58.4(14) . . . . ?
C35B C34B S3B O33B -118.8(12) . . . . ?
C33B C34B S3B O33B 61.2(14) . . . . ?
C33B C32B C3B C46B 75.0(17) . . . . ?
C31B C32B C3B C46B -105.5(17) . . . . ?
C46B C41B C42B C43B 3(2) . . . . ?
O4B C41B C42B C43B -177.1(12) . . . . ?
C46B C41B C42B C4B -174.4(12) . . . . ?
O4B C41B C42B C4B 5.8(18) . . . . ?
C41B C42B C43B C44B 0(2) . . . . ?
C4B C42B C43B C44B 176.8(14) . . . . ?
C42B C43B C44B C45B -2(2) . . . . ?
C42B C43B C44B S4B -176.0(12) . . . . ?
C43B C44B C45B C46B 2(2) . . . . ?
S4B C44B C45B C46B 176.3(11) . . . . ?
C44B C45B C46B C41B 0(2) . . . . ?
C44B C45B C46B C3B -176.2(13) . . . . ?
O4B C41B C46B C45B 177.2(12) . . . . ?
C42B C41B C46B C45B -3(2) . . . . ?
O4B C41B C46B C3B -6.5(19) . . . . ?
C42B C41B C46B C3B 173.7(12) . . . . ?
C32B C3B C46B C45B -95.9(16) . . . . ?
C32B C3B C46B C41B 87.8(18) . . . . ?
C43B C44B S4B O46B -108.0(15) . . . . ?
C45B C44B S4B O46B 77.9(14) . . . . ?
C43B C44B S4B O45B 126.5(15) . . . . ?
C45B C44B S4B O45B -47.6(16) . . . . ?
C43B C44B S4B O41B -22.0(17) . . . . ?
C45B C44B S4B O41B 163.9(13) . . . . ?
C43B C44B S4B O42B 99.0(16) . . . . ?
C45B C44B S4B O42B -75.1(15) . . . . ?
C43B C44B S4B O43B -142.1(15) . . . . ?
C45B C44B S4B O43B 43.8(15) . . . . ?
C43B C44B S4B O44B 7.3(16) . . . . ?
C45B C44B S4B O44B -166.8(13) . . . . ?
C43B C42B C4B C56B 77.9(16) . . . . ?
C41B C42B C4B C56B -105.2(15) . . . . ?
O5B C51B C52B C53B -176.6(11) . . . . ?
C56B C51B C52B C53B 2.8(19) . . . . ?
O5B C51B C52B C5B 3.2(17) . . . . ?
C56B C51B C52B C5B -177.4(11) . . . . ?
C51B C52B C53B C54B -2.5(19) . . . . ?
C5B C52B C53B C54B 177.8(12) . . . . ?
C52B C53B C54B C55B 2(2) . . . . ?
C52B C53B C54B S5B 176.2(10) . . . . ?
C53B C54B C55B C56B -1(2) . . . . ?
S5B C54B C55B C56B -175.0(10) . . . . ?
C54B C55B C56B C51B 1(2) . . . . ?
C54B C55B C56B C4B -174.7(13) . . . . ?
O5B C51B C56B C55B 177.4(11) . . . . ?
C52B C51B C56B C55B -2.0(19) . . . . ?
O5B C51B C56B C4B -6.9(18) . . . . ?
C52B C51B C56B C4B 173.7(12) . . . . ?
C42B C4B C56B C55B -96.1(15) . . . . ?
C42B C4B C56B C51B 88.2(15) . . . . ?
C55B C54B S5B O52B -49.4(15) . . . . ?
C53B C54B S5B O52B 136.0(12) . . . . ?
C55B C54B S5B O55B -20.1(15) . . . . ?
C53B C54B S5B O55B 165.3(12) . . . . ?
C55B C54B S5B O53B 73.8(14) . . . . ?
C53B C54B S5B O53B -100.9(13) . . . . ?
C55B C54B S5B O56B 101.6(14) . . . . ?
C53B C54B S5B O56B -73.1(13) . . . . ?
C55B C54B S5B O54B -137.7(13) . . . . ?
C53B C54B S5B O54B 47.7(13) . . . . ?
C55B C54B S5B O51B -168.3(13) . . . . ?
C53B C54B S5B O51B 17.0(14) . . . . ?
C53B C52B C5B C16B 102.3(14) . . . . ?
C51B C52B C5B C16B -77.5(16) . . . . ?
C15B C16B C5B C52B -55.4(16) . . . . ?
C11B C16B C5B C52B 129.1(12) . . . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.094 0.031 0.436 18 7 ' '
2 0.274 0.724 0.060 14 2 ' '
3 0.726 0.276 0.940 13 2 ' '
4 0.906 0.969 0.564 18 7 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         2.288
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.217

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1437870'
_audit_update_record             
;
2015-11-19 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_vrf_PLAT234_131031e             
;
PROBLEM: Large Hirshfeld Difference C19    --  C20
RESPONSE: Could be result of unresolved minor disorder.
;

_vrf_PLAT241_131031e             
;
PROBLEM: Ueq as Compared to Neighbors for ..... C37
RESPONSE: Could be result of unresolved minor disorder.
;

#==============================================================================


# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'6(C35 H26 O20 S5), 4(Gd), 4(Na), 8(C10 H19 N2), 39(H2 O)'
_chemical_formula_sum            'C290 H386 Gd4 N16 Na4 O159 S30'
_chemical_formula_weight         8322.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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                   11.1318(2)
_cell_length_b                   17.7181(4)
_cell_length_c                   52.0066(12)
_cell_angle_alpha                97.634(2)
_cell_angle_beta                 95.167(2)
_cell_angle_gamma                100.468(2)
_cell_volume                     9928.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15404
_cell_measurement_theta_min      3.309
_cell_measurement_theta_max      67.478
_diffrn_orient_matrix_UB_11      -0.0099381
_diffrn_orient_matrix_UB_12      -0.0252611
_diffrn_orient_matrix_UB_13      0.0270788
_diffrn_orient_matrix_UB_21      -0.0104913
_diffrn_orient_matrix_UB_22      -0.0852949
_diffrn_orient_matrix_UB_23      -0.0123225
_diffrn_orient_matrix_UB_31      0.1409729
_diffrn_orient_matrix_UB_32      0.0095143
_diffrn_orient_matrix_UB_33      0.0045363

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             4290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    6.558
_shelx_estimated_absorpt_T_min   0.236
_shelx_estimated_absorpt_T_max   0.590
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            78155
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         3.357
_diffrn_reflns_theta_max         67.638
_diffrn_reflns_theta_full        67.638
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             35236
_reflns_number_gt                26185
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          
;
Residual electron density in the crystal which could not be interpreted
as chemically reasonable moieties was effectively removed by use
of the program Squeeze.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²+90.0000P] 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         35236
_refine_ls_number_parameters     2186
_refine_ls_number_restraints     927
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.1409
_refine_ls_wR_factor_ref         0.3502
_refine_ls_wR_factor_gt          0.3344
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.47964(6) 0.29979(5) 0.14620(2) 0.0620(2) Uani 1 1 d . . . . .
Gd2 Gd -0.27567(12) 0.64976(7) 0.28523(3) 0.0462(3) Uani 0.5 1 d . . P . .
Gd3 Gd 0.53349(9) 0.07199(7) 0.53137(2) 0.0387(3) Uani 0.5 1 d . . P . .
Na1 Na -0.1658(12) -0.1186(8) 0.2587(3) 0.095(4) Uani 0.5 1 d . . P . .
Na2 Na 0.4269(11) 0.4468(7) 0.2208(3) 0.086(3) Uani 0.5 1 d . . P A 2
Na3 Na -0.0703(13) 0.7015(8) 0.0434(3) 0.097(4) Uani 0.5 1 d . . P B 2
Na4 Na -0.167(2) 0.5240(16) 0.5843(4) 0.089(7) Uani 0.25 1 d . . P C 1
Na5 Na -0.198(3) 0.4496(18) 0.3228(7) 0.127(11) Uani 0.25 1 d . . P . .
O01W O 0.7268(17) 0.4819(12) 0.2100(4) 0.077(5) Uani 0.5 1 d . . P D 2
O02W O 0.2782(9) 0.0076(5) 0.03876(17) 0.074(3) Uani 1 1 d . . . . .
O03W O 0.2892(8) 0.2416(6) 0.1206(2) 0.095(4) Uani 1 1 d . . . . .
O04W O 0.4333(5) 0.0705(3) 0.48399(11) 0.0289(12) Uani 1 1 d . . . . .
O05W O 0.4369(13) 0.1427(10) 0.5608(3) 0.140(6) Uani 1 1 d . . . . .
O06W O 0.7127(12) 0.1360(9) 0.5604(4) 0.109(6) Uani 0.75 1 d . . P S .
O07W O -0.146(2) 0.6017(13) 0.3121(4) 0.093(6) Uiso 0.5 1 d . . P . .
O08W O -0.2578(15) 0.5215(9) 0.2625(3) 0.059(4) Uiso 0.5 1 d . . P . .
O09W O -0.1861(16) 0.6618(10) 0.2443(3) 0.067(4) Uiso 0.5 1 d . . P . .
O10W O -0.0837(12) 0.7499(8) 0.2944(3) 0.044(3) Uiso 0.5 1 d . . P . .
O11W O -0.406(2) 0.5652(13) 0.3075(4) 0.092(6) Uiso 0.5 1 d . . P . .
O12W O -0.4668(14) 0.5977(9) 0.2548(3) 0.055(4) Uiso 0.5 1 d . . P . .
O13W O -0.3357(16) 0.7619(10) 0.2719(3) 0.066(4) Uiso 0.5 1 d . . P . .
O14W O -0.2944(18) 0.7184(12) 0.3274(4) 0.080(5) Uiso 0.5 1 d . . P . .
O15W O 0.4579(19) 0.7861(13) 0.2470(4) 0.086(6) Uiso 0.5 1 d . . P . .
O16W O 0.313(2) 0.0917(14) 0.5999(5) 0.100(7) Uiso 0.5 1 d . . P . .
O17W O -0.620(2) 0.4705(15) 0.2910(5) 0.109(8) Uiso 0.5 1 d . . P . .
O18W O 0.629(3) 0.2235(19) 0.0579(6) 0.135(10) Uiso 0.5 1 d . . P . .
O19W O -0.168(3) 0.3905(19) 0.3660(6) 0.142(11) Uiso 0.5 1 d . . P . .
O20W O 0.184(3) 0.2197(19) 0.0263(6) 0.140(11) Uiso 0.5 1 d . . P . .
O21W O 0.034(3) 0.600(2) 0.3604(7) 0.142(11) Uiso 0.5 1 d . . P . .
O22W O 0.010(3) 0.073(2) -0.0273(7) 0.164(13) Uiso 0.5 1 d . . P E 1
O23W O 0.163(2) 0.0738(14) 0.0930(5) 0.082(6) Uiso 0.5 1 d . . P F 1
O24W O 0.571(2) 0.3637(14) 0.5940(4) 0.107(7) Uiso 0.5 1 d D . P G 1
O25W O 0.5894(15) 0.2414(10) 0.1166(3) 0.056(4) Uiso 0.5 1 d . . P H 1
O26W O 0.6082(15) 0.2831(8) 0.1831(3) 0.062(2) Uiso 0.5 1 d D . P H 1
O27W O 0.4253(15) 0.4183(10) 0.1552(3) 0.062(2) Uiso 0.5 1 d D . P H 1
O28W O 0.5309(11) 0.4012(7) 0.1966(2) 0.041(3) Uiso 0.5 1 d D . P I 1
O29W O 0.136(3) 0.736(2) 0.4422(7) 0.152(12) Uiso 0.5 1 d . . P J 1
O30W O 0.197(4) 0.709(3) 0.4216(9) 0.092(12) Uiso 0.25 1 d . . P K 2
O31W O 0.5383(17) 0.2177(11) 0.1057(4) 0.066(4) Uiso 0.5 1 d . . P H 2
O32W O 0.5913(16) 0.3169(10) 0.1910(3) 0.062(2) Uiso 0.5 1 d . . P H 2
O33W O 0.4671(16) 0.4299(10) 0.1687(3) 0.062(2) Uiso 0.5 1 d . . P A 2
O34W O 0.199(3) 0.059(2) 0.0839(7) 0.127(11) Uiso 0.5 1 d . . P L 2
O35W O 0.371(3) 0.5587(19) 0.4157(6) 0.134(10) Uiso 0.5 1 d . . P M 2
O101 O -0.1604(7) 0.6602(5) 0.09068(18) 0.066(2) Uani 1 1 d . . . . .
C110 C -0.2295(10) 0.5141(8) 0.0621(2) 0.057(3) Uani 1 1 d . . . . .
H11A H -0.3149 0.4843 0.0576 0.069 Uiso 1 1 calc R U . . .
H11B H -0.2269 0.5652 0.0562 0.069 Uiso 1 1 calc R U . . .
C111 C -0.1686(8) 0.6021(6) 0.1054(2) 0.044(2) Uani 1 1 d . . . . .
C112 C -0.1555(8) 0.6149(6) 0.1326(2) 0.044(2) Uani 1 1 d . . . . .
C113 C -0.1636(8) 0.5534(6) 0.1461(2) 0.042(2) Uani 1 1 d . . . . .
H113 H -0.1563 0.5620 0.1646 0.050 Uiso 1 1 calc R U . . .
C114 C -0.1825(7) 0.4788(4) 0.13273(17) 0.046(2) Uani 1 1 d D . . . .
C115 C -0.2067(9) 0.4656(6) 0.1058(2) 0.046(2) Uani 1 1 d . . . . .
H115 H -0.2291 0.4138 0.0968 0.055 Uiso 1 1 calc R U . . .
C116 C -0.1987(8) 0.5270(6) 0.0918(2) 0.043(2) Uani 1 1 d . . . . .
S101 S -0.1987(2) 0.39815(15) 0.14943(6) 0.0536(7) Uani 1 1 d D . . . .
O111 O -0.0935(10) 0.3607(7) 0.1447(3) 0.0648(18) Uiso 0.5 1 d D . P N 1
O112 O -0.3147(9) 0.3467(6) 0.1386(2) 0.0648(18) Uiso 0.5 1 d D . P N 1
O113 O -0.1957(12) 0.4269(7) 0.17718(16) 0.0648(18) Uiso 0.5 1 d D . P N 1
O114 O -0.1654(12) 0.3356(6) 0.1322(2) 0.0648(18) Uiso 0.5 1 d D . P N 2
O115 O -0.3294(8) 0.3821(7) 0.1533(3) 0.0648(18) Uiso 0.5 1 d D . P N 2
O116 O -0.1185(11) 0.4221(7) 0.17382(19) 0.0648(18) Uiso 0.5 1 d D . P N 2
O102 O 0.0638(7) 0.7401(4) 0.12427(15) 0.0514(17) Uani 1 1 d . . . . .
C120 C -0.1451(9) 0.6973(6) 0.1483(2) 0.049(3) Uani 1 1 d . . . . .
H12A H -0.1646 0.7323 0.1359 0.059 Uiso 1 1 calc R U . . .
H12B H -0.2086 0.6946 0.1605 0.059 Uiso 1 1 calc R U . . .
C121 C 0.0804(9) 0.7576(6) 0.1510(2) 0.045(2) Uani 1 1 d . . . . .
C122 C 0.1919(8) 0.7989(5) 0.1648(2) 0.043(2) Uani 1 1 d . . . . .
C123 C 0.1985(9) 0.8127(6) 0.1918(2) 0.049(3) Uani 1 1 d . . . . .
H123 H 0.2736 0.8403 0.2015 0.059 Uiso 1 1 calc R U . . .
C124 C 0.1023(8) 0.7885(5) 0.20505(15) 0.049(3) Uani 1 1 d D . . . .
C125 C -0.0097(10) 0.7491(6) 0.1908(2) 0.050(3) Uani 1 1 d . . . . .
H125 H -0.0780 0.7329 0.1999 0.060 Uiso 1 1 calc R U . . .
C126 C -0.0220(8) 0.7335(5) 0.1639(2) 0.040(2) Uani 1 1 d . . . . .
S102 S 0.1156(3) 0.81358(18) 0.23934(6) 0.0624(7) Uani 1 1 d D . . . .
O121 O 0.2452(7) 0.8334(6) 0.24829(19) 0.0652(18) Uiso 0.6667 1 d D . P O 1
O122 O 0.0605(9) 0.8819(5) 0.24399(19) 0.0652(18) Uiso 0.6667 1 d D . P O 1
O123 O 0.0511(9) 0.7496(5) 0.24955(19) 0.0652(18) Uiso 0.6667 1 d D . P O 1
O124 O 0.0065(12) 0.7684(9) 0.2473(3) 0.0652(18) Uiso 0.3333 1 d D . P O 2
O125 O 0.2244(12) 0.7895(11) 0.2497(2) 0.0652(18) Uiso 0.3333 1 d D . P O 2
O126 O 0.1206(18) 0.8946(5) 0.2453(3) 0.0652(18) Uiso 0.3333 1 d D . P O 2
O103 O 0.3572(7) 0.7684(5) 0.10152(17) 0.061(2) Uani 1 1 d . . . . .
C130 C 0.3006(10) 0.8283(6) 0.1513(3) 0.054(3) Uani 1 1 d . . . . .
H13A H 0.3492 0.8767 0.1618 0.065 Uiso 1 1 calc R U . . .
H13B H 0.2714 0.8407 0.1341 0.065 Uiso 1 1 calc R U . . .
C131 C 0.4094(9) 0.7406(6) 0.1220(2) 0.049(3) Uani 1 1 d . . . . .
C132 C 0.4903(9) 0.6886(6) 0.1190(2) 0.047(2) Uani 1 1 d . . . . .
C133 C 0.5369(9) 0.6606(6) 0.1411(2) 0.049(2) Uani 1 1 d . . . . .
H133 H 0.5887 0.6236 0.1392 0.059 Uiso 1 1 calc R U . . .
C134 C 0.5081(8) 0.6863(5) 0.16517(17) 0.051(3) Uani 1 1 d D . . . .
C135 C 0.4283(9) 0.7406(6) 0.1680(2) 0.049(3) Uani 1 1 d . . . . .
H135 H 0.4077 0.7572 0.1849 0.059 Uiso 1 1 calc R U . . .
C136 C 0.3817(9) 0.7688(7) 0.1475(2) 0.049(3) Uani 1 1 d . . . . .
S103 S 0.5720(3) 0.65338(18) 0.19280(6) 0.0598(7) Uani 1 1 d D . . . .
O131 O 0.4820(8) 0.6523(6) 0.21127(16) 0.092(3) Uani 1 1 d D . . . .
O132 O 0.5939(8) 0.5772(4) 0.18372(18) 0.079(3) Uani 1 1 d D . . . .
O133 O 0.6848(6) 0.7085(5) 0.20267(16) 0.070(2) Uani 1 1 d D . . . .
O104 O 0.3299(7) 0.6587(5) 0.05695(16) 0.059(2) Uani 1 1 d . . . . .
C140 C 0.5291(9) 0.6618(6) 0.0927(2) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.6152 0.6543 0.0951 0.056 Uiso 1 1 calc R U . . .
H14B H 0.5254 0.7022 0.0814 0.056 Uiso 1 1 calc R U . . .
C141 C 0.3468(9) 0.5854(7) 0.0612(2) 0.046(2) Uani 1 1 d . . . . .
C142 C 0.2735(9) 0.5175(6) 0.04781(19) 0.043(2) Uani 1 1 d . . . . .
C143 C 0.2988(8) 0.4475(6) 0.0547(2) 0.043(2) Uani 1 1 d . . . . .
H143 H 0.2508 0.3995 0.0459 0.051 Uiso 1 1 calc R U . . .
C144 C 0.3932(7) 0.4476(5) 0.07407(17) 0.044(2) Uani 1 1 d D . . . .
C145 C 0.4682(8) 0.5157(6) 0.0857(2) 0.044(2) Uani 1 1 d . . . . .
H145 H 0.5361 0.5148 0.0980 0.052 Uiso 1 1 calc R U . . .
C146 C 0.4460(8) 0.5859(6) 0.07960(19) 0.042(2) Uani 1 1 d . . . . .
S104 S 0.4272(2) 0.35962(16) 0.08195(6) 0.0550(7) Uani 1 1 d D . . . .
O141 O 0.4583(6) 0.3718(4) 0.11020(13) 0.060(2) Uani 1 1 d D . . . .
O142 O 0.3160(7) 0.3013(4) 0.07350(16) 0.074(3) Uani 1 1 d D . . . .
O143 O 0.5299(7) 0.3455(5) 0.06807(17) 0.079(3) Uani 1 1 d D . . . .
O105 O 0.0226(7) 0.5826(4) 0.05620(15) 0.0514(17) Uani 1 1 d . . . . .
C150 C 0.1752(9) 0.5158(7) 0.0257(2) 0.049(3) Uani 1 1 d . . . . .
H15A H 0.2009 0.4923 0.0092 0.059 Uiso 1 1 calc R U . . .
H15B H 0.1685 0.5699 0.0239 0.059 Uiso 1 1 calc R U . . .
C151 C -0.0281(9) 0.5079(6) 0.04399(19) 0.039(2) Uani 1 1 d . . . . .
C152 C -0.1456(9) 0.4716(6) 0.0469(2) 0.042(2) Uani 1 1 d . . . . .
C153 C -0.1871(9) 0.3954(6) 0.0345(2) 0.049(3) Uani 1 1 d . . . . .
H153 H -0.2676 0.3689 0.0362 0.059 Uiso 1 1 calc R U . . .
C154 C -0.1101(9) 0.3576(5) 0.01954(16) 0.053(3) Uani 1 1 d D . . . .
C155 C 0.0063(10) 0.3969(6) 0.01707(19) 0.045(2) Uani 1 1 d . . . . .
H155 H 0.0574 0.3715 0.0067 0.054 Uiso 1 1 calc R U . . .
C156 C 0.0494(9) 0.4711(6) 0.02916(19) 0.043(2) Uani 1 1 d . . . . .
S105 S -0.1639(3) 0.26423(17) 0.00129(6) 0.0697(9) Uani 1 1 d D . . . .
O151 O -0.2394(12) 0.2188(7) 0.0171(2) 0.079(2) Uiso 0.5 1 d D . P P 1
O152 O -0.2280(13) 0.2741(8) -0.0231(2) 0.079(2) Uiso 0.5 1 d D . P P 1
O153 O -0.0520(10) 0.2329(7) -0.0033(3) 0.079(2) Uiso 0.5 1 d D . P P 1
O154 O -0.2846(10) 0.2361(7) 0.0089(3) 0.079(2) Uiso 0.5 1 d D . P P 2
O155 O -0.1696(14) 0.2741(7) -0.02610(17) 0.079(2) Uiso 0.5 1 d D . P P 2
O156 O -0.0757(12) 0.2167(7) 0.0081(3) 0.079(2) Uiso 0.5 1 d D . P P 2
O201 O 0.1581(7) 0.0354(4) 0.24909(15) 0.0501(17) Uani 1 1 d . . . . .
C210 C 0.1392(9) -0.0139(5) 0.1917(2) 0.043(2) Uani 1 1 d . . . . .
H21A H 0.2148 -0.0190 0.1835 0.052 Uiso 1 1 calc R U . . .
H21B H 0.1328 -0.0485 0.2051 0.052 Uiso 1 1 calc R U . . .
C211 C 0.1715(8) 0.0887(5) 0.2322(2) 0.040(2) Uani 1 1 d . . . . .
C212 C 0.2059(8) 0.1662(6) 0.2444(2) 0.042(2) Uani 1 1 d . . . . .
C213 C 0.2146(8) 0.2253(6) 0.2288(2) 0.046(2) Uani 1 1 d . . . . .
H213 H 0.2367 0.2783 0.2367 0.055 Uiso 1 1 calc R U . . .
C214 C 0.1908(7) 0.2062(4) 0.20219(18) 0.044(2) Uani 1 1 d D . . . .
C215 C 0.1646(9) 0.1293(6) 0.1900(2) 0.046(2) Uani 1 1 d . . . . .
H215 H 0.1533 0.1176 0.1715 0.056 Uiso 1 1 calc R U . . .
C216 C 0.1550(8) 0.0688(5) 0.2052(2) 0.039(2) Uani 1 1 d . . . . .
S201 S 0.2098(2) 0.28189(15) 0.18290(6) 0.0557(7) Uani 1 1 d D . . . .
O211 O 0.3357(7) 0.2902(4) 0.17668(18) 0.081(3) Uani 1 1 d D . . . .
O212 O 0.1224(8) 0.2562(6) 0.15983(16) 0.098(4) Uani 1 1 d D U . . .
O213 O 0.1888(9) 0.3502(4) 0.1986(2) 0.110(4) Uani 1 1 d D . . . .
O202 O -0.0070(6) 0.0948(4) 0.27801(14) 0.0483(17) Uani 1 1 d . . . . .
C220 C 0.2398(10) 0.1853(7) 0.2736(2) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.3166 0.2251 0.2770 0.066 Uiso 1 1 calc R U . . .
H22B H 0.2584 0.1381 0.2800 0.066 Uiso 1 1 calc R U . . .
C221 C 0.0304(9) 0.1684(6) 0.29119(19) 0.041(2) Uani 1 1 d . . . . .
C222 C -0.0532(9) 0.1948(6) 0.3070(2) 0.044(2) Uani 1 1 d . . . . .
C223 C -0.0197(10) 0.2674(6) 0.3215(2) 0.054(3) Uani 1 1 d . . . . .
H223 H -0.0752 0.2859 0.3324 0.065 Uiso 1 1 calc R U . . .
C224 C 0.0925(9) 0.3141(5) 0.32047(18) 0.061(3) Uani 1 1 d D . . . .
C225 C 0.1754(10) 0.2878(6) 0.3045(2) 0.054(3) Uani 1 1 d . . . . .
H225 H 0.2527 0.3201 0.3038 0.064 Uiso 1 1 calc R U . . .
C226 C 0.1453(9) 0.2147(6) 0.2897(2) 0.047(2) Uani 1 1 d . . . . .
S202 S 0.1409(3) 0.40305(18) 0.34191(8) 0.0758(10) Uani 1 1 d D . . . .
O221 O 0.2607(10) 0.4375(7) 0.3365(3) 0.080(2) Uiso 0.5 1 d D . P Q 1
O222 O 0.0501(11) 0.4496(7) 0.3375(3) 0.080(2) Uiso 0.5 1 d D . P Q 1
O223 O 0.1439(14) 0.3824(8) 0.36824(18) 0.080(2) Uiso 0.5 1 d D . P Q 1
O224 O 0.2251(12) 0.4522(7) 0.3282(3) 0.080(2) Uiso 0.5 1 d D . P Q 2
O225 O 0.0336(10) 0.4351(7) 0.3461(3) 0.080(2) Uiso 0.5 1 d D . P Q 2
O226 O 0.2030(13) 0.3863(8) 0.3653(2) 0.080(2) Uiso 0.5 1 d D . P Q 2
O203 O -0.3300(7) 0.0104(4) 0.27067(15) 0.0510(18) Uani 1 1 d . . . . .
C230 C -0.1756(9) 0.1421(6) 0.3081(2) 0.046(2) Uani 1 1 d . . . . .
H23A H -0.2030 0.1547 0.3255 0.055 Uiso 1 1 calc R U . . .
H23B H -0.1641 0.0876 0.3061 0.055 Uiso 1 1 calc R U . . .
C231 C -0.3482(9) 0.0854(6) 0.2707(2) 0.044(2) Uani 1 1 d . . . . .
C232 C -0.4427(9) 0.0941(6) 0.2525(2) 0.043(2) Uani 1 1 d . . . . .
C233 C -0.4646(9) 0.1676(6) 0.2506(2) 0.047(2) Uani 1 1 d . . . . .
H233 H -0.5295 0.1742 0.2384 0.057 Uiso 1 1 calc R U . . .
C234 C -0.3917(8) 0.2318(4) 0.26644(18) 0.049(3) Uani 1 1 d D . . . .
C235 C -0.2999(9) 0.2218(6) 0.2843(2) 0.047(2) Uani 1 1 d . . . . .
H235 H -0.2513 0.2662 0.2951 0.057 Uiso 1 1 calc R U . . .
C236 C -0.2751(9) 0.1493(6) 0.2872(2) 0.044(2) Uani 1 1 d . . . . .
S203 S -0.4224(3) 0.32608(17) 0.26486(7) 0.0668(9) Uani 1 1 d D . . . .
O231 O -0.3128(10) 0.3805(6) 0.2777(3) 0.071(2) Uiso 0.5 1 d D . P Q 1
O232 O -0.4491(13) 0.3310(7) 0.23741(18) 0.071(2) Uiso 0.5 1 d D . P Q 1
O233 O -0.5287(10) 0.3314(7) 0.2791(3) 0.071(2) Uiso 0.5 1 d D . P Q 1
O234 O -0.3030(9) 0.3772(6) 0.2662(3) 0.071(2) Uiso 0.5 1 d D . P Q 2
O235 O -0.4955(12) 0.3204(7) 0.23964(19) 0.071(2) Uiso 0.5 1 d D . P Q 2
O236 O -0.4899(12) 0.3445(7) 0.2867(2) 0.071(2) Uiso 0.5 1 d D . P Q 2
O204 O -0.3508(7) -0.0784(4) 0.21957(15) 0.0519(18) Uani 1 1 d . . . . .
C240 C -0.5236(9) 0.0234(6) 0.2354(2) 0.045(2) Uani 1 1 d . . . . .
H24A H -0.5200 -0.0231 0.2439 0.054 Uiso 1 1 calc R U . . .
H24B H -0.6099 0.0307 0.2340 0.054 Uiso 1 1 calc R U . . .
C241 C -0.4065(8) -0.0427(5) 0.2015(2) 0.041(2) Uani 1 1 d . . . . .
C242 C -0.3832(9) -0.0610(6) 0.1755(2) 0.041(2) Uani 1 1 d . . . . .
C243 C -0.4271(9) -0.0193(6) 0.1564(2) 0.046(2) Uani 1 1 d . . . . .
H243 H -0.4085 -0.0286 0.1390 0.055 Uiso 1 1 calc R U . . .
C244 C -0.4978(7) 0.0354(5) 0.16365(17) 0.051(3) Uani 1 1 d D . . . .
C245 C -0.5273(8) 0.0474(6) 0.1891(2) 0.044(2) Uani 1 1 d . . . . .
H245 H -0.5788 0.0834 0.1933 0.053 Uiso 1 1 calc R U . . .
C246 C -0.4853(8) 0.0097(6) 0.2084(2) 0.042(2) Uani 1 1 d . . . . .
S204 S -0.5593(2) 0.08761(17) 0.14055(6) 0.0558(7) Uani 1 1 d D . . . .
O241 O -0.4958(7) 0.0770(5) 0.11791(13) 0.074(3) Uani 1 1 d D . . . .
O242 O -0.6892(6) 0.0558(5) 0.13546(15) 0.070(2) Uani 1 1 d D . . . .
O243 O -0.5355(6) 0.1678(3) 0.15319(15) 0.060(2) Uani 1 1 d D . . . .
O205 O -0.0996(6) -0.0478(4) 0.20439(14) 0.0479(16) Uani 1 1 d . . . . .
C250 C -0.3153(9) -0.1248(6) 0.1677(2) 0.047(2) Uani 1 1 d . . . . .
H25A H -0.3654 -0.1609 0.1528 0.056 Uiso 1 1 calc R U . . .
H25B H -0.3075 -0.1543 0.1825 0.056 Uiso 1 1 calc R U . . .
C251 C -0.0882(9) -0.0638(5) 0.1786(2) 0.040(2) Uani 1 1 d . . . . .
C252 C 0.0317(8) -0.0425(5) 0.1712(2) 0.038(2) Uani 1 1 d . . . . .
C253 C 0.0478(10) -0.0569(6) 0.1455(2) 0.046(2) Uani 1 1 d . . . . .
H253 H 0.1274 -0.0426 0.1403 0.055 Uiso 1 1 calc R U . . .
C254 C -0.0495(8) -0.0921(5) 0.12668(14) 0.044(2) Uani 1 1 d D . . . .
C255 C -0.1651(9) -0.1125(5) 0.1338(2) 0.041(2) Uani 1 1 d . . . . .
H255 H -0.2315 -0.1368 0.1208 0.050 Uiso 1 1 calc R U . . .
C256 C -0.1859(9) -0.0978(6) 0.1599(2) 0.045(2) Uani 1 1 d . . . . .
S205 S -0.0188(3) -0.11779(16) 0.09412(6) 0.0548(6) Uani 1 1 d D . . . .
O251 O -0.1144(7) -0.1836(4) 0.08273(15) 0.073(2) Uani 1 1 d D . . . .
O252 O -0.0215(8) -0.0513(4) 0.08108(14) 0.074(3) Uani 1 1 d D . . . .
O253 O 0.1018(6) -0.1381(4) 0.09601(15) 0.063(2) Uani 1 1 d D . . . .
O301 O -0.1532(8) 0.3108(5) 0.4227(2) 0.087(3) Uani 1 1 d . . . . .
C310 C -0.2438(11) 0.1624(8) 0.3967(2) 0.059(3) Uani 1 1 d . . . . .
H31A H -0.3263 0.1284 0.3931 0.071 Uiso 1 1 calc R U . . .
H31B H -0.2505 0.2119 0.3903 0.071 Uiso 1 1 calc R U . . .
C311 C -0.1719(9) 0.2553(6) 0.4394(2) 0.048(3) Uani 1 1 d . . . . .
C312 C -0.1612(9) 0.2732(6) 0.4658(3) 0.050(3) Uani 1 1 d . . . . .
C313 C -0.1772(10) 0.2116(6) 0.4805(2) 0.051(3) Uani 1 1 d . . . . .
H313 H -0.1705 0.2220 0.4991 0.061 Uiso 1 1 calc R U . . .
C314 C -0.2025(9) 0.1363(5) 0.46794(19) 0.051(3) Uani 1 1 d D . . . .
C315 C -0.2228(9) 0.1196(6) 0.4412(2) 0.047(2) Uani 1 1 d . . . . .
H315 H -0.2464 0.0671 0.4329 0.056 Uiso 1 1 calc R U . . .
C316 C -0.2089(9) 0.1795(6) 0.4260(2) 0.046(2) Uani 1 1 d . . . . .
S301 S -0.2238(3) 0.0590(2) 0.48611(7) 0.0754(9) Uani 1 1 d D . . . .
O311 O -0.1071(12) 0.0312(8) 0.4894(3) 0.072(5) Uiso 0.5 1 d D . P R 1
O312 O -0.2648(12) 0.0886(9) 0.5114(2) 0.074(5) Uiso 0.5 1 d D . P R 1
O313 O -0.3250(9) -0.0032(6) 0.4704(2) 0.030(2) Uiso 0.5 1 d D . P R 1
O314 O -0.323(3) 0.068(2) 0.4984(7) 0.146(11) Uiso 0.5 1 d . . P R 2
O315 O -0.162(3) 0.0108(18) 0.4767(6) 0.121(9) Uiso 0.5 1 d . . P R 2
O316 O -0.133(4) 0.090(2) 0.5094(8) 0.166(13) Uiso 0.5 1 d . . P R 2
O302 O 0.0776(8) 0.3956(5) 0.45987(18) 0.065(2) Uani 1 1 d . . . . .
C320 C -0.1472(12) 0.3566(7) 0.4793(3) 0.076(4) Uani 1 1 d . . . . .
H32A H -0.2166 0.3596 0.4898 0.091 Uiso 1 1 calc R U . . .
H32B H -0.1541 0.3902 0.4657 0.091 Uiso 1 1 calc R U . . .
C321 C 0.0819(10) 0.4109(6) 0.4859(3) 0.054(3) Uani 1 1 d . . . . .
C322 C 0.1919(10) 0.4491(6) 0.5019(3) 0.062(3) Uani 1 1 d . . . . .
C323 C 0.1884(14) 0.4621(7) 0.5285(3) 0.071(4) Uani 1 1 d . . . . .
H323 H 0.2598 0.4912 0.5392 0.085 Uiso 1 1 calc R U . . .
C324 C 0.0909(14) 0.4362(7) 0.53983(19) 0.087(5) Uani 1 1 d D . . . .
C325 C -0.0216(15) 0.4039(8) 0.5246(4) 0.088(5) Uani 1 1 d . . . . .
H325 H -0.0945 0.3918 0.5326 0.106 Uiso 1 1 calc R U . . .
C326 C -0.0255(11) 0.3898(6) 0.4973(3) 0.058(3) Uani 1 1 d . . . . .
S302 S 0.1025(6) 0.4542(3) 0.57440(11) 0.128(2) Uani 1 1 d D . . . .
O321 O -0.0056(13) 0.4094(9) 0.5825(3) 0.111(3) Uiso 0.6667 1 d D . P C 1
O322 O 0.2157(12) 0.4286(9) 0.5840(3) 0.111(3) Uiso 0.6667 1 d D . P C 1
O323 O 0.1143(14) 0.5378(7) 0.5817(3) 0.111(3) Uiso 0.6667 1 d D . P C 1
O324 O -0.0094(17) 0.4822(15) 0.5803(4) 0.111(3) Uiso 0.3333 1 d D . P C 2
O325 O 0.106(3) 0.3794(9) 0.5832(3) 0.111(3) Uiso 0.3333 1 d D . P C 2
O326 O 0.2136(17) 0.5116(12) 0.5834(3) 0.111(3) Uiso 0.3333 1 d D . P C 2
O303 O 0.3594(10) 0.4145(6) 0.4404(2) 0.094(3) Uani 1 1 d . . . . .
C330 C 0.3069(10) 0.4746(7) 0.4903(3) 0.074(4) Uani 1 1 d . . . . .
H33A H 0.3581 0.5198 0.5020 0.089 Uiso 1 1 calc R U . . .
H33B H 0.2856 0.4915 0.4734 0.089 Uiso 1 1 calc R U . . .
C331 C 0.4070(11) 0.3842(7) 0.4611(3) 0.063(3) Uani 1 1 d . . . . .
C332 C 0.4823(11) 0.3284(8) 0.4568(3) 0.067(3) Uani 1 1 d . . . . .
C333 C 0.5246(10) 0.2987(6) 0.4788(3) 0.058(3) Uani 1 1 d . . . . .
H333 H 0.5745 0.2606 0.4767 0.069 Uiso 1 1 calc R U . . .
C334 C 0.4960(8) 0.3232(6) 0.50324(18) 0.060(3) Uani 1 1 d D . . . .
C335 C 0.4263(10) 0.3788(7) 0.5069(3) 0.060(3) Uani 1 1 d . . . . .
H335 H 0.4084 0.3957 0.5240 0.072 Uiso 1 1 calc R U . . .
C336 C 0.3811(10) 0.4112(6) 0.4860(3) 0.058(3) Uani 1 1 d . . . . .
S303 S 0.5615(3) 0.2883(2) 0.53047(8) 0.0772(9) Uani 1 1 d D . . . .
O331 O 0.5923(15) 0.2151(6) 0.5209(3) 0.093(3) Uiso 0.5 1 d D . P S 1
O332 O 0.6685(11) 0.3469(8) 0.5418(3) 0.093(3) Uiso 0.5 1 d D . P S 1
O333 O 0.4680(12) 0.2800(9) 0.5482(2) 0.093(3) Uiso 0.5 1 d D . P S 1
O334 O 0.5523(16) 0.2054(6) 0.5228(3) 0.093(3) Uiso 0.5 1 d D . P S 2
O335 O 0.6891(10) 0.3287(9) 0.5356(3) 0.093(3) Uiso 0.5 1 d D . P S 2
O336 O 0.4926(13) 0.3053(10) 0.5520(2) 0.093(3) Uiso 0.5 1 d D . P S 2
O304 O 0.3171(8) 0.3106(5) 0.39515(18) 0.071(2) Uani 1 1 d . . . . .
C340 C 0.5162(11) 0.3029(8) 0.4299(3) 0.069(4) Uani 1 1 d . . . . .
H34A H 0.5148 0.3456 0.4195 0.083 Uiso 1 1 calc R U . . .
H34B H 0.6013 0.2935 0.4317 0.083 Uiso 1 1 calc R U . . .
C341 C 0.3357(10) 0.2360(7) 0.3973(2) 0.051(3) Uani 1 1 d . . . . .
C342 C 0.2635(9) 0.1694(8) 0.3820(2) 0.051(3) Uani 1 1 d . . . . .
C343 C 0.2870(10) 0.0988(8) 0.3861(2) 0.057(3) Uani 1 1 d . . . . .
H343 H 0.2379 0.0531 0.3761 0.068 Uiso 1 1 calc R U . . .
C344 C 0.3803(9) 0.0925(5) 0.4043(2) 0.059(3) Uani 1 1 d D . . . .
C345 C 0.4542(10) 0.1570(8) 0.4186(2) 0.057(3) Uani 1 1 d . . . . .
H345 H 0.5203 0.1521 0.4308 0.068 Uiso 1 1 calc R U . . .
C346 C 0.4323(10) 0.2306(8) 0.4152(2) 0.057(3) Uani 1 1 d . . . . .
S304 S 0.4165(3) 0.0004(2) 0.40677(9) 0.0855(12) Uani 1 1 d D . . . .
O341 O 0.4662(9) 0.0027(6) 0.43311(19) 0.111(4) Uani 1 1 d D . . . .
O342 O 0.3058(8) -0.0556(5) 0.3988(2) 0.110(4) Uani 1 1 d D U . . .
O343 O 0.5079(9) -0.0086(6) 0.3890(2) 0.106(4) Uani 1 1 d D U . . .
O305 O 0.0085(7) 0.2372(4) 0.39119(15) 0.0529(18) Uani 1 1 d . . . . .
C350 C 0.1634(10) 0.1749(8) 0.3599(2) 0.056(3) Uani 1 1 d . . . . .
H35A H 0.1574 0.2300 0.3601 0.067 Uiso 1 1 calc R U . . .
H35B H 0.1884 0.1558 0.3428 0.067 Uiso 1 1 calc R U . . .
C351 C -0.0368(9) 0.1631(6) 0.3789(2) 0.044(2) Uani 1 1 d . . . . .
C352 C -0.1570(9) 0.1243(6) 0.3810(2) 0.047(2) Uani 1 1 d . . . . .
C353 C -0.1956(10) 0.0507(6) 0.3674(2) 0.052(3) Uani 1 1 d . . . . .
H353 H -0.2756 0.0228 0.3689 0.062 Uiso 1 1 calc R U . . .
C354 C -0.1200(9) 0.0157(5) 0.35162(17) 0.057(3) Uani 1 1 d D . . . .
C355 C -0.0049(10) 0.0560(6) 0.3496(2) 0.048(2) Uani 1 1 d . . . . .
H355 H 0.0460 0.0323 0.3387 0.058 Uiso 1 1 calc R U . . .
C356 C 0.0389(9) 0.1287(7) 0.3627(2) 0.048(2) Uani 1 1 d . . . . .
S305 S -0.1793(4) -0.07374(18) 0.33109(6) 0.0761(10) Uani 1 1 d D . . . .
O351 O -0.2189(13) -0.0548(7) 0.30578(19) 0.080(2) Uiso 0.5 1 d D . P T 1
O352 O -0.0745(11) -0.1137(7) 0.3294(3) 0.080(2) Uiso 0.5 1 d D . P T 1
O353 O -0.2761(11) -0.1153(7) 0.3433(3) 0.080(2) Uiso 0.5 1 d D . P T 1
O354 O -0.2716(12) -0.0570(8) 0.3118(2) 0.080(2) Uiso 0.5 1 d D . P T 2
O355 O -0.0784(11) -0.0995(7) 0.3196(3) 0.080(2) Uiso 0.5 1 d D . P T 2
O356 O -0.2376(13) -0.1260(6) 0.3477(2) 0.080(2) Uiso 0.5 1 d D . P T 2
C11 C 0.0576(12) 0.3782(8) 0.0941(3) 0.079(4) Uani 1 1 d D U . . .
H11C H 0.0520 0.3973 0.0773 0.119 Uiso 1 1 calc R U . . .
H11D H 0.1097 0.3392 0.0935 0.119 Uiso 1 1 calc R U . . .
H11E H -0.0249 0.3549 0.0976 0.119 Uiso 1 1 calc R U . . .
N11 N 0.1118(9) 0.4438(6) 0.1151(2) 0.063(3) Uani 1 1 d D U . . .
C12 C 0.1352(12) 0.4443(8) 0.1401(3) 0.073(4) Uani 1 1 d . U . . .
H12C H 0.1219 0.3991 0.1483 0.087 Uiso 1 1 calc R U . . .
N12 N 0.1784(11) 0.5128(8) 0.1524(2) 0.078(3) Uani 1 1 d D U . . .
C13 C 0.1433(12) 0.5195(8) 0.1117(3) 0.068(3) Uani 1 1 d . U . . .
H13C H 0.1388 0.5374 0.0953 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1817(12) 0.5652(8) 0.1347(3) 0.065(3) Uani 1 1 d . U . . .
H14C H 0.2054 0.6202 0.1381 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2197(17) 0.5261(11) 0.1804(2) 0.110(6) Uani 1 1 d D U . . .
H15C H 0.3084 0.5498 0.1838 0.132 Uiso 1 1 calc R U . . .
H15D H 0.2061 0.4766 0.1876 0.132 Uiso 1 1 calc R U . . .
C16 C 0.1451(17) 0.5801(10) 0.1927(3) 0.111(6) Uani 1 1 d D U . . .
H16A H 0.0566 0.5570 0.1881 0.133 Uiso 1 1 calc R U . . .
H16B H 0.1617 0.6297 0.1857 0.133 Uiso 1 1 calc R U . . .
C17 C 0.174(2) 0.5961(11) 0.2219(3) 0.183(12) Uani 1 1 d D U . . .
H17A H 0.1512 0.6461 0.2285 0.219 Uiso 1 1 calc R U . . .
H17B H 0.2632 0.6011 0.2267 0.219 Uiso 1 1 calc R U . . .
C18 C 0.106(3) 0.5330(14) 0.2349(4) 0.195(13) Uani 1 1 d D U . . .
H18A H 0.1347 0.4841 0.2298 0.234 Uiso 1 1 calc R U . . .
H18B H 0.0166 0.5241 0.2288 0.234 Uiso 1 1 calc R U . . .
C19 C 0.125(4) 0.555(2) 0.2643(4) 0.242(18) Uani 1 1 d D U . . .
H19A H 0.2124 0.5555 0.2706 0.290 Uiso 1 1 calc R U . . .
H19B H 0.1089 0.6074 0.2691 0.290 Uiso 1 1 calc R U . . .
C20 C 0.043(5) 0.498(3) 0.2772(6) 0.42(4) Uani 1 1 d D U . . .
H20A H 0.0583 0.5138 0.2962 0.626 Uiso 1 1 calc R U . . .
H20B H -0.0429 0.4979 0.2712 0.626 Uiso 1 1 calc R U . . .
H20C H 0.0605 0.4461 0.2727 0.626 Uiso 1 1 calc R U . . .
C21 C -0.0449(16) 0.3151(9) 0.2436(3) 0.098(5) Uani 1 1 d D U . . .
H21C H -0.0486 0.2942 0.2601 0.147 Uiso 1 1 calc R U . . .
H21D H 0.0410 0.3359 0.2416 0.147 Uiso 1 1 calc R U . . .
H21E H -0.0921 0.3567 0.2437 0.147 Uiso 1 1 calc R U . . .
N21 N -0.0972(11) 0.2528(7) 0.2218(3) 0.080(3) Uani 1 1 d D U . . .
C22 C -0.1099(12) 0.2562(8) 0.1962(3) 0.067(3) Uani 1 1 d . U . . .
H22C H -0.0892 0.3016 0.1883 0.080 Uiso 1 1 calc R U . . .
N22 N -0.1552(9) 0.1869(7) 0.18384(19) 0.065(3) Uani 1 1 d D U . . .
C23 C -0.1396(12) 0.1773(8) 0.2248(3) 0.069(3) Uani 1 1 d . U . . .
H23C H -0.1445 0.1576 0.2409 0.083 Uiso 1 1 calc R U . . .
C24 C -0.1719(13) 0.1375(8) 0.2014(3) 0.074(4) Uani 1 1 d . U . . .
H24C H -0.2019 0.0830 0.1975 0.089 Uiso 1 1 calc R U . . .
C25 C -0.1883(14) 0.1727(8) 0.1553(2) 0.079(4) Uani 1 1 d D U . . .
H25C H -0.1572 0.2205 0.1481 0.095 Uiso 1 1 calc R U . . .
H25D H -0.2790 0.1605 0.1514 0.095 Uiso 1 1 calc R U . . .
C26 C -0.1364(14) 0.1076(8) 0.1425(2) 0.084(4) Uani 1 1 d D U . . .
H26A H -0.1684 0.0598 0.1497 0.101 Uiso 1 1 calc R U . . .
H26B H -0.0458 0.1195 0.1468 0.101 Uiso 1 1 calc R U . . .
C27 C -0.1679(15) 0.0929(8) 0.1133(2) 0.099(5) Uani 1 1 d D U . . .
H27A H -0.1488 0.0423 0.1062 0.119 Uiso 1 1 calc R U . . .
H27B H -0.2571 0.0903 0.1089 0.119 Uiso 1 1 calc R U . . .
C28 C -0.097(3) 0.1560(11) 0.1007(3) 0.176(11) Uani 1 1 d D U . . .
H28A H -0.0087 0.1650 0.1075 0.211 Uiso 1 1 calc R U . . .
H28B H -0.1266 0.2049 0.1054 0.211 Uiso 1 1 calc R U . . .
C29 C -0.112(2) 0.1346(15) 0.0714(3) 0.165(11) Uani 1 1 d D U . . .
H29A H -0.1153 0.0781 0.0668 0.198 Uiso 1 1 calc R U . . .
H29B H -0.1901 0.1463 0.0640 0.198 Uiso 1 1 calc R U . . .
C30 C -0.007(4) 0.178(3) 0.0597(6) 0.37(3) Uani 1 1 d D U . . .
H30A H -0.0190 0.1633 0.0407 0.554 Uiso 1 1 calc R U . . .
H30B H -0.0041 0.2343 0.0640 0.554 Uiso 1 1 calc R U . . .
H30C H 0.0706 0.1662 0.0668 0.554 Uiso 1 1 calc R U . . .
C31 C 0.0414(17) 0.0285(10) 0.4296(4) 0.119(7) Uani 1 1 d D U . . .
H31C H 0.0403 0.0448 0.4123 0.179 Uiso 1 1 calc R U . . .
H31D H 0.0859 -0.0144 0.4299 0.179 Uiso 1 1 calc R U . . .
H31E H -0.0432 0.0112 0.4333 0.179 Uiso 1 1 calc R U . . .
N31 N 0.1039(12) 0.0948(7) 0.4497(3) 0.083(3) Uani 1 1 d D U . . .
C32 C 0.1259(15) 0.0993(11) 0.4749(4) 0.092(5) Uani 1 1 d . U . . .
H32C H 0.1178 0.0557 0.4839 0.111 Uiso 1 1 calc R U . . .
N32 N 0.1587(13) 0.1680(10) 0.4858(3) 0.094(4) Uani 1 1 d D U . . .
C33 C 0.1326(13) 0.1709(8) 0.4455(3) 0.071(3) Uani 1 1 d . U . . .
H33C H 0.1323 0.1873 0.4289 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1608(13) 0.2175(9) 0.4683(3) 0.076(4) Uani 1 1 d . U . . .
H34C H 0.1783 0.2727 0.4714 0.091 Uiso 1 1 calc R U . . .
C35 C 0.204(2) 0.1771(16) 0.5136(3) 0.162(10) Uani 1 1 d D U . . .
H35C H 0.2928 0.2001 0.5168 0.195 Uiso 1 1 calc R U . . .
H35D H 0.1891 0.1267 0.5202 0.195 Uiso 1 1 calc R U . . .
C36 C 0.129(2) 0.2310(15) 0.5259(4) 0.158(10) Uani 1 1 d D U . . .
H36A H 0.0408 0.2076 0.5215 0.189 Uiso 1 1 calc R U . . .
H36B H 0.1449 0.2804 0.5187 0.189 Uiso 1 1 calc R U . . .
C37 C 0.160(3) 0.2474(17) 0.5552(4) 0.38(3) Uani 1 1 d D U . . .
H37A H 0.2483 0.2471 0.5598 0.452 Uiso 1 1 calc R U . . .
H37B H 0.1458 0.2998 0.5618 0.452 Uiso 1 1 calc R U . . .
C38 C 0.084(4) 0.1886(17) 0.5684(4) 0.27(2) Uani 1 1 d D U . . .
H38A H 0.1078 0.1377 0.5640 0.325 Uiso 1 1 calc R U . . .
H38B H -0.0037 0.1830 0.5617 0.325 Uiso 1 1 calc R U . . .
C39 C 0.099(3) 0.211(2) 0.5975(4) 0.240(18) Uani 1 1 d D U . . .
H39A H 0.0948 0.2662 0.6019 0.288 Uiso 1 1 calc R U . . .
H39B H 0.1816 0.2043 0.6047 0.288 Uiso 1 1 calc R U . . .
C40 C 0.003(4) 0.162(3) 0.6101(7) 0.37(3) Uani 1 1 d D U . . .
H40A H 0.0159 0.1787 0.6290 0.558 Uiso 1 1 calc R U . . .
H40B H -0.0789 0.1695 0.6033 0.558 Uiso 1 1 calc R U . . .
H40C H 0.0079 0.1076 0.6061 0.558 Uiso 1 1 calc R U . . .
C41 C 0.3209(15) 0.9041(13) 0.0634(5) 0.064(6) Uiso 0.5 1 d D . P U -1
H41A H 0.2642 0.8742 0.0485 0.096 Uiso 0.5 1 calc R U P U -1
H41B H 0.2980 0.8853 0.0795 0.096 Uiso 0.5 1 calc R U P U -1
H41C H 0.3165 0.9592 0.0646 0.096 Uiso 0.5 1 calc R U P U -1
N41 N 0.4467(12) 0.8945(7) 0.0598(3) 0.054(4) Uiso 0.5 1 d DG . P U -1
C42 C 0.4746(13) 0.8518(9) 0.0395(3) 0.088(9) Uiso 0.5 1 d DG . P U -1
H42A H 0.4183 0.8232 0.0252 0.106 Uiso 0.5 1 calc R U P U -1
N42 N 0.5941(16) 0.8555(8) 0.0423(4) 0.098(8) Uiso 0.5 1 d DG . P U -1
C43 C 0.6400(17) 0.9006(11) 0.0644(4) 0.086(9) Uiso 0.5 1 d DG . P U -1
H43A H 0.7243 0.9135 0.0714 0.103 Uiso 0.5 1 calc R U P U -1
C44 C 0.5489(15) 0.9247(11) 0.0753(3) 0.076(7) Uiso 0.5 1 d G . P U -1
H44A H 0.5558 0.9581 0.0914 0.091 Uiso 0.5 1 calc R U P U -1
C45 C 0.664(2) 0.8166(12) 0.0239(5) 0.26(4) Uiso 0.5 1 d D . P U -1
H45A H 0.7499 0.8460 0.0261 0.311 Uiso 0.5 1 calc R U P U -1
H45B H 0.6279 0.8170 0.0058 0.311 Uiso 0.5 1 calc R U P U -1
C46 C 0.665(2) 0.7349(12) 0.0277(6) 0.22(3) Uiso 0.5 1 d D . P U -1
H46A H 0.6592 0.7303 0.0464 0.260 Uiso 0.5 1 calc R U P U -1
H46B H 0.7440 0.7216 0.0233 0.260 Uiso 0.5 1 calc R U P U -1
C47 C 0.561(3) 0.6781(12) 0.0113(9) 0.139(16) Uiso 0.5 1 d D . P U -1
H47A H 0.4828 0.6834 0.0184 0.167 Uiso 0.5 1 calc R U P U -1
H47B H 0.5549 0.6907 -0.0068 0.167 Uiso 0.5 1 calc R U P U -1
C48 C 0.578(3) 0.5961(11) 0.0105(8) 0.117(13) Uiso 0.5 1 d D . P U -1
H48A H 0.6584 0.5916 0.0042 0.140 Uiso 0.5 1 calc R U P U -1
H48B H 0.5805 0.5829 0.0284 0.140 Uiso 0.5 1 calc R U P U -1
C49 C 0.478(3) 0.5391(14) -0.0068(7) 0.095(11) Uiso 0.5 1 d D . P U -1
H49A H 0.4904 0.5426 -0.0253 0.114 Uiso 0.5 1 calc R U P U -1
H49B H 0.3980 0.5528 -0.0038 0.114 Uiso 0.5 1 calc R U P U -1
C50 C 0.476(4) 0.4573(14) -0.0021(9) 0.127(15) Uiso 0.5 1 d D . P U -1
H50A H 0.4098 0.4221 -0.0139 0.190 Uiso 0.5 1 calc R U P U -1
H50B H 0.5552 0.4430 -0.0055 0.190 Uiso 0.5 1 calc R U P U -1
H50C H 0.4629 0.4532 0.0160 0.190 Uiso 0.5 1 calc R U P U -1
C51 C 0.405(3) -0.2348(18) 0.3667(6) 0.147(5) Uiso 0.5 1 d D . P . .
H51A H 0.3365 -0.2556 0.3760 0.220 Uiso 0.5 1 calc R U P . .
H51B H 0.4346 -0.2777 0.3571 0.220 Uiso 0.5 1 calc R U P . .
H51C H 0.4719 -0.2033 0.3793 0.220 Uiso 0.5 1 calc R U P . .
N51 N 0.363(2) -0.1863(13) 0.3484(5) 0.147(5) Uiso 0.5 1 d DG . P . .
C52 C 0.435(3) -0.1465(14) 0.3316(5) 0.147(5) Uiso 0.5 1 d DG . P . .
H52A H 0.5197 -0.1464 0.3302 0.176 Uiso 0.5 1 calc R U P . .
N52 N 0.360(3) -0.1068(11) 0.3172(4) 0.147(5) Uiso 0.5 1 d DG . P . .
C53 C 0.241(3) -0.1221(18) 0.3252(6) 0.147(5) Uiso 0.5 1 d G . P . .
H53A H 0.1717 -0.1028 0.3187 0.176 Uiso 0.5 1 calc R U P . .
C54 C 0.243(3) -0.1713(18) 0.3445(6) 0.147(5) Uiso 0.5 1 d DG . P . .
H54A H 0.1750 -0.1907 0.3532 0.176 Uiso 0.5 1 calc R U P . .
C55 C 0.400(4) -0.0583(14) 0.2977(5) 0.147(5) Uiso 0.5 1 d D . P . .
H55A H 0.3591 -0.0836 0.2802 0.176 Uiso 0.5 1 calc R U P . .
H55B H 0.4901 -0.0535 0.2974 0.176 Uiso 0.5 1 calc R U P . .
C56 C 0.371(3) 0.0211(13) 0.3036(6) 0.147(5) Uiso 0.5 1 d D . P . .
H56A H 0.3746 0.0464 0.2878 0.176 Uiso 0.5 1 calc R U P . .
H56B H 0.2855 0.0159 0.3083 0.176 Uiso 0.5 1 calc R U P . .
C57 C 0.457(4) 0.0713(13) 0.3255(7) 0.147(5) Uiso 0.5 1 d D . P . .
H57A H 0.4339 0.0563 0.3424 0.176 Uiso 0.5 1 calc R U P . .
H57B H 0.5417 0.0623 0.3239 0.176 Uiso 0.5 1 calc R U P . .
C58 C 0.456(4) 0.1556(13) 0.3258(8) 0.147(5) Uiso 0.5 1 d D . P . .
H58A H 0.4741 0.1695 0.3085 0.176 Uiso 0.5 1 calc R U P . .
H58B H 0.3732 0.1649 0.3285 0.176 Uiso 0.5 1 calc R U P . .
C59 C 0.547(4) 0.2072(16) 0.3463(8) 0.147(5) Uiso 0.5 1 d D . P . .
H59A H 0.6315 0.2035 0.3421 0.176 Uiso 0.5 1 calc R U P . .
H59B H 0.5373 0.1889 0.3633 0.176 Uiso 0.5 1 calc R U P . .
C60 C 0.534(4) 0.2904(16) 0.3487(9) 0.147(5) Uiso 0.5 1 d D . P . .
H60A H 0.5962 0.3218 0.3624 0.220 Uiso 0.5 1 calc R U P . .
H60B H 0.5462 0.3093 0.3320 0.220 Uiso 0.5 1 calc R U P . .
H60C H 0.4519 0.2947 0.3532 0.220 Uiso 0.5 1 calc R U P . .


_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
Gd1 O27W 2.290(17) . ?
Gd1 O25W 2.305(16) . ?
Gd1 O115 2.317(10) 1_655 ?
Gd1 O211 2.354(7) . ?
Gd1 O26W 2.374(17) . ?
Gd1 O112 2.377(10) 1_655 ?
Gd1 O03W 2.380(9) . ?
Gd1 O243 2.393(6) 1_655 ?
Gd1 O141 2.420(6) . ?
Gd1 O33W 2.476(17) . ?
Gd1 O32W 2.495(17) . ?
Gd1 O31W 2.597(19) . ?
Gd2 O07W 2.27(2) . ?
Gd2 O13W 2.375(18) . ?
Gd2 O11W 2.38(2) . ?
Gd2 O14W 2.41(2) . ?
Gd2 O09W 2.448(18) . ?
Gd2 O08W 2.470(16) . ?
Gd2 O10W 2.481(14) . ?
Gd2 O12W 2.484(15) . ?
Gd3 O05W 2.311(17) . ?
Gd3 O06W 2.392(16) . ?
Gd3 O313 2.406(10) 2_556 ?
Gd3 O341 2.411(8) 2_656 ?
Gd3 O334 2.440(10) . ?
Gd3 O314 2.45(4) 1_655 ?
Gd3 O312 2.543(12) 1_655 ?
Gd3 O04W 2.607(6) . ?
Gd3 O331 2.644(13) . ?
Gd3 O04W 2.646(5) 2_656 ?
Gd3 Gd3 3.791(3) 2_656 ?
Na1 O122 2.698(16) 1_545 ?
Na1 O351 2.717(18) . ?
Na1 O13W 2.77(2) 1_545 ?
Na1 O204 3.011(14) . ?
Na2 O33W 2.77(2) . ?
Na2 O235 2.802(14) 1_655 ?
Na2 O213 2.926(16) . ?
Na2 O12W 2.98(2) 1_655 ?
Na3 O105 2.645(16) . ?
Na3 O251 2.829(14) 1_565 ?
Na3 O101 2.871(15) . ?
Na3 O155 2.87(2) 2_565 ?
Na4 O223 2.75(3) 2_566 ?
Na4 O303 2.85(2) 2_566 ?
Na4 O321 2.95(3) . ?
Na4 O302 3.01(2) 2_566 ?
Na5 O231 2.60(4) . ?
Na5 O19W 2.62(5) . ?
Na5 O07W 2.79(4) . ?
Na5 O222 2.80(4) . ?
Na5 O225 2.82(3) . ?
O04W Gd3 2.646(5) 2_656 ?
O12W Na2 2.98(2) 1_455 ?
O13W Na1 2.77(2) 1_565 ?
O101 C111 1.358(13) . ?
C110 C152 1.512(15) . ?
C110 C116 1.528(15) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C116 1.390(15) . ?
C111 C112 1.393(15) . ?
C112 C113 1.364(14) . ?
C112 C120 1.553(14) . ?
C113 C114 1.379(13) . ?
C113 H113 0.9500 . ?
C114 C115 1.384(14) . ?
C114 S101 1.758(7) . ?
C115 C116 1.382(15) . ?
C115 H115 0.9500 . ?
S101 O116 1.449(8) . ?
S101 O114 1.455(8) . ?
S101 O112 1.456(8) . ?
S101 O113 1.460(8) . ?
S101 O115 1.469(8) . ?
S101 O111 1.471(8) . ?
O112 Gd1 2.377(10) 1_455 ?
O115 Gd1 2.317(10) 1_455 ?
O102 C121 1.370(13) . ?
C120 C126 1.513(14) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.402(14) . ?
C121 C126 1.403(14) . ?
C122 C123 1.382(16) . ?
C122 C130 1.501(14) . ?
C123 C124 1.361(14) . ?
C123 H123 0.9500 . ?
C124 C125 1.403(14) . ?
C124 S102 1.766(8) . ?
C125 C126 1.382(16) . ?
C125 H125 0.9500 . ?
S102 O126 1.418(8) . ?
S102 O123 1.419(8) . ?
S102 O125 1.439(8) . ?
S102 O121 1.439(8) . ?
S102 O124 1.453(8) . ?
S102 O122 1.455(8) . ?
O122 Na1 2.698(16) 1_565 ?
O103 C131 1.357(14) . ?
C130 C136 1.514(14) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C132 1.405(15) . ?
C131 C136 1.434(16) . ?
C132 C133 1.403(15) . ?
C132 C140 1.513(15) . ?
C133 C134 1.361(14) . ?
C133 H133 0.9500 . ?
C134 C135 1.425(13) . ?
C134 S103 1.761(7) . ?
C135 C136 1.340(16) . ?
C135 H135 0.9500 . ?
S103 O132 1.441(7) . ?
S103 O131 1.448(7) . ?
S103 O133 1.449(7) . ?
O104 C141 1.387(13) . ?
C140 C146 1.523(14) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.384(16) . ?
C141 C146 1.393(14) . ?
C142 C143 1.403(14) . ?
C142 C150 1.508(13) . ?
C143 C144 1.390(13) . ?
C143 H143 0.9500 . ?
C144 C145 1.366(13) . ?
C144 S104 1.760(7) . ?
C145 C146 1.383(14) . ?
C145 H145 0.9500 . ?
S104 O143 1.447(7) . ?
S104 O142 1.453(7) . ?
S104 O141 1.457(6) . ?
O105 C151 1.383(12) . ?
C150 C156 1.517(15) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.380(14) . ?
C151 C156 1.399(14) . ?
C152 C153 1.394(15) . ?
C153 C154 1.409(15) . ?
C153 H153 0.9500 . ?
C154 C155 1.380(14) . ?
C154 S105 1.765(7) . ?
C155 C156 1.360(15) . ?
C155 H155 0.9500 . ?
S105 O151 1.444(9) . ?
S105 O152 1.444(9) . ?
S105 O154 1.455(9) . ?
S105 O156 1.455(9) . ?
S105 O155 1.455(9) . ?
S105 O153 1.479(9) . ?
O155 Na3 2.87(2) 2_565 ?
O201 C211 1.372(11) . ?
C210 C252 1.492(14) . ?
C210 C216 1.511(14) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C216 1.384(15) . ?
C211 C212 1.404(14) . ?
C212 C213 1.402(14) . ?
C212 C220 1.507(16) . ?
C213 C214 1.371(15) . ?
C213 H213 0.9500 . ?
C214 C215 1.391(14) . ?
C214 S201 1.773(7) . ?
C215 C216 1.409(14) . ?
C215 H215 0.9500 . ?
S201 O213 1.436(7) . ?
S201 O212 1.441(7) . ?
S201 O211 1.453(7) . ?
O202 C221 1.363(12) . ?
C220 C226 1.524(15) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 C222 1.398(14) . ?
C221 C226 1.403(14) . ?
C222 C223 1.371(15) . ?
C222 C230 1.515(15) . ?
C223 C224 1.377(15) . ?
C223 H223 0.9500 . ?
C224 C225 1.396(15) . ?
C224 S202 1.770(8) . ?
C225 C226 1.382(15) . ?
C225 H225 0.9500 . ?
S202 O221 1.431(9) . ?
S202 O225 1.434(9) . ?
S202 O226 1.436(9) . ?
S202 O222 1.438(9) . ?
S202 O224 1.462(9) . ?
S202 O223 1.463(9) . ?
O223 Na4 2.75(3) 2_566 ?
O203 C231 1.381(12) . ?
C230 C236 1.516(14) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C231 C232 1.393(14) . ?
C231 C236 1.399(15) . ?
C232 C233 1.383(14) . ?
C232 C240 1.524(14) . ?
C233 C234 1.388(14) . ?
C233 H233 0.9500 . ?
C234 C235 1.369(13) . ?
C234 S203 1.776(7) . ?
C235 C236 1.386(14) . ?
C235 H235 0.9500 . ?
S203 O232 1.449(8) . ?
S203 O236 1.451(8) . ?
S203 O234 1.456(8) . ?
S203 O231 1.456(8) . ?
S203 O235 1.461(8) . ?
S203 O233 1.463(8) . ?
O235 Na2 2.802(15) 1_455 ?
O204 C241 1.366(12) . ?
C240 C246 1.507(14) . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C241 C242 1.404(15) . ?
C241 C246 1.423(13) . ?
C242 C243 1.418(15) . ?
C242 C250 1.502(13) . ?
C243 C244 1.390(13) . ?
C243 H243 0.9500 . ?
C244 C245 1.392(14) . ?
C244 S204 1.773(7) . ?
C245 C246 1.369(14) . ?
C245 H245 0.9500 . ?
S204 O241 1.436(7) . ?
S204 O242 1.440(6) . ?
S204 O243 1.450(7) . ?
O243 Gd1 2.393(6) 1_455 ?
O205 C251 1.356(12) . ?
C250 C256 1.543(14) . ?
C250 H25A 0.9900 . ?
C250 H25B 0.9900 . ?
C251 C256 1.382(14) . ?
C251 C252 1.420(13) . ?
C252 C253 1.363(15) . ?
C253 C254 1.385(14) . ?
C253 H253 0.9500 . ?
C254 C255 1.369(13) . ?
C254 S205 1.774(7) . ?
C255 C256 1.395(15) . ?
C255 H255 0.9500 . ?
S205 O252 1.438(6) . ?
S205 O251 1.447(7) . ?
S205 O253 1.451(6) . ?
O251 Na3 2.829(14) 1_545 ?
O301 C311 1.397(13) . ?
C310 C352 1.511(15) . ?
C310 C316 1.516(16) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.357(17) . ?
C311 C316 1.399(16) . ?
C312 C313 1.412(16) . ?
C312 C320 1.522(15) . ?
C313 C314 1.373(14) . ?
C313 H313 0.9500 . ?
C314 C315 1.372(15) . ?
C314 S301 1.759(8) . ?
C315 C316 1.399(15) . ?
C315 H315 0.9500 . ?
S301 O315 1.27(3) . ?
S301 O314 1.35(4) . ?
S301 O311 1.474(11) . ?
S301 O316 1.48(4) . ?
S301 O312 1.493(11) . ?
S301 O313 1.515(10) . ?
O312 Gd3 2.543(12) 1_455 ?
O313 Gd3 2.406(10) 2_556 ?
O314 Gd3 2.45(4) 1_455 ?
O302 C321 1.338(15) . ?
O302 Na4 3.01(2) 2_566 ?
C320 C326 1.549(19) . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C321 C326 1.396(16) . ?
C321 C322 1.422(17) . ?
C322 C323 1.38(2) . ?
C322 C330 1.486(17) . ?
C323 C324 1.319(19) . ?
C323 H323 0.9500 . ?
C324 C325 1.40(2) . ?
C324 S302 1.773(9) . ?
C325 C326 1.40(2) . ?
C325 H325 0.9500 . ?
S302 O321 1.445(11) . ?
S302 O326 1.448(12) . ?
S302 O323 1.460(11) . ?
S302 O325 1.462(11) . ?
S302 O324 1.464(11) . ?
S302 O322 1.481(11) . ?
O303 C331 1.372(16) . ?
O303 Na4 2.85(2) 2_566 ?
C330 C336 1.516(15) . ?
C330 H33A 0.9900 . ?
C330 H33B 0.9900 . ?
C331 C336 1.390(19) . ?
C331 C332 1.417(17) . ?
C332 C333 1.401(19) . ?
C332 C340 1.514(19) . ?
C333 C334 1.373(16) . ?
C333 H333 0.9500 . ?
C334 C335 1.366(15) . ?
C334 S303 1.768(8) . ?
C335 C336 1.394(19) . ?
C335 H335 0.9500 . ?
S303 O331 1.439(9) . ?
S303 O336 1.441(9) . ?
S303 O333 1.452(9) . ?
S303 O335 1.454(9) . ?
S303 O332 1.451(9) . ?
S303 O334 1.453(9) . ?
O304 C341 1.393(14) . ?
C340 C346 1.507(18) . ?
C340 H34A 0.9900 . ?
C340 H34B 0.9900 . ?
C341 C346 1.383(16) . ?
C341 C342 1.401(17) . ?
C342 C343 1.363(17) . ?
C342 C350 1.552(14) . ?
C343 C344 1.374(15) . ?
C343 H343 0.9500 . ?
C344 C345 1.363(16) . ?
C344 S304 1.767(8) . ?
C345 C346 1.399(17) . ?
C345 H345 0.9500 . ?
S304 O341 1.423(8) . ?
S304 O342 1.425(8) . ?
S304 O343 1.452(8) . ?
O341 Gd3 2.411(8) 2_656 ?
O305 C351 1.366(13) . ?
C350 C356 1.505(16) . ?
C350 H35A 0.9900 . ?
C350 H35B 0.9900 . ?
C351 C356 1.403(15) . ?
C351 C352 1.411(15) . ?
C352 C353 1.372(16) . ?
C353 C354 1.396(15) . ?
C353 H353 0.9500 . ?
C354 C355 1.369(15) . ?
C354 S305 1.769(8) . ?
C355 C356 1.356(16) . ?
C355 H355 0.9500 . ?
S305 O355 1.437(9) . ?
S305 O353 1.437(9) . ?
S305 O351 1.451(9) . ?
S305 O356 1.458(9) . ?
S305 O354 1.468(9) . ?
S305 O352 1.474(9) . ?
C11 N11 1.481(9) . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
N11 C12 1.303(18) . ?
N11 C13 1.361(17) . ?
C12 N12 1.280(18) . ?
C12 H12C 0.9500 . ?
N12 C14 1.390(16) . ?
N12 C15 1.465(9) . ?
C13 C14 1.339(19) . ?
C13 H13C 0.9500 . ?
C14 H14C 0.9500 . ?
C15 C16 1.494(9) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16 C17 1.501(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.503(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.513(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.500(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N21 1.471(9) . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
N21 C22 1.336(18) . ?
N21 C23 1.371(17) . ?
C22 N22 1.296(17) . ?
C22 H22C 0.9500 . ?
N22 C24 1.351(16) . ?
N22 C25 1.472(9) . ?
C23 C24 1.30(2) . ?
C23 H23C 0.9500 . ?
C24 H24C 0.9500 . ?
C25 C26 1.489(9) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 C27 1.507(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.507(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.504(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N31 1.485(10) . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
N31 C32 1.30(2) . ?
N31 C33 1.379(18) . ?
C32 N32 1.25(2) . ?
C32 H32C 0.9500 . ?
N32 C34 1.347(19) . ?
N32 C35 1.463(10) . ?
C33 C34 1.33(2) . ?
C33 H33C 0.9500 . ?
C34 H34C 0.9500 . ?
C35 C36 1.493(10) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 C37 1.512(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.498(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.499(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.503(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N41 1.466(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N41 C44 1.313(13) . ?
N41 C42 1.313(13) . ?
C42 N42 1.313(13) . ?
C42 H42A 0.9500 . ?
N42 C43 1.313(13) . ?
N42 C45 1.467(10) . ?
C43 C44 1.313(13) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.490(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.502(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.497(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.495(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.499(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N51 1.465(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N51 C52 1.413(19) . ?
N51 C54 1.413(19) . ?
C52 N52 1.414(19) . ?
C52 H52A 0.9500 . ?
N52 C53 1.413(19) . ?
N52 C55 1.466(10) . ?
C53 C54 1.414(19) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.502(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.499(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.495(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.487(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.499(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O27W Gd1 O25W 136.9(6) . . ?
O27W Gd1 O211 71.9(5) . . ?
O25W Gd1 O211 150.1(5) . . ?
O115 Gd1 O211 124.9(4) 1_655 . ?
O27W Gd1 O26W 107.5(4) . . ?
O25W Gd1 O26W 93.9(5) . . ?
O211 Gd1 O26W 80.3(5) . . ?
O27W Gd1 O112 97.0(5) . 1_655 ?
O25W Gd1 O112 53.4(5) . 1_655 ?
O211 Gd1 O112 147.0(4) . 1_655 ?
O26W Gd1 O112 73.4(5) . 1_655 ?
O27W Gd1 O03W 93.8(5) . . ?
O25W Gd1 O03W 91.9(6) . . ?
O115 Gd1 O03W 152.9(4) 1_655 . ?
O211 Gd1 O03W 75.6(4) . . ?
O26W Gd1 O03W 140.9(5) . . ?
O112 Gd1 O03W 137.1(4) 1_655 . ?
O27W Gd1 O243 150.3(4) . 1_655 ?
O25W Gd1 O243 72.6(4) . 1_655 ?
O115 Gd1 O243 119.2(3) 1_655 1_655 ?
O211 Gd1 O243 78.4(3) . 1_655 ?
O26W Gd1 O243 65.7(4) . 1_655 ?
O112 Gd1 O243 107.6(3) 1_655 1_655 ?
O03W Gd1 O243 79.5(3) . 1_655 ?
O27W Gd1 O141 62.9(4) . . ?
O25W Gd1 O141 78.4(4) . . ?
O115 Gd1 O141 80.8(3) 1_655 . ?
O211 Gd1 O141 121.6(3) . . ?
O26W Gd1 O141 146.2(4) . . ?
O112 Gd1 O141 75.8(3) 1_655 . ?
O03W Gd1 O141 72.7(3) . . ?
O243 Gd1 O141 138.7(3) 1_655 . ?
O115 Gd1 O33W 68.7(5) 1_655 . ?
O211 Gd1 O33W 69.1(4) . . ?
O03W Gd1 O33W 109.9(5) . . ?
O243 Gd1 O33W 141.8(4) 1_655 . ?
O141 Gd1 O33W 77.5(5) . . ?
O115 Gd1 O32W 63.8(5) 1_655 . ?
O211 Gd1 O32W 70.8(5) . . ?
O03W Gd1 O32W 142.9(5) . . ?
O243 Gd1 O32W 78.7(5) 1_655 . ?
O141 Gd1 O32W 139.8(4) . . ?
O33W Gd1 O32W 72.3(6) . . ?
O115 Gd1 O31W 92.5(5) 1_655 . ?
O211 Gd1 O31W 139.9(5) . . ?
O03W Gd1 O31W 74.9(5) . . ?
O243 Gd1 O31W 70.0(4) 1_655 . ?
O141 Gd1 O31W 73.6(4) . . ?
O33W Gd1 O31W 147.7(6) . . ?
O32W Gd1 O31W 123.8(6) . . ?
O07W Gd2 O13W 147.0(7) . . ?
O07W Gd2 O11W 75.0(8) . . ?
O13W Gd2 O11W 121.2(7) . . ?
O07W Gd2 O14W 78.0(8) . . ?
O13W Gd2 O14W 80.9(6) . . ?
O11W Gd2 O14W 71.3(7) . . ?
O07W Gd2 O09W 108.3(7) . . ?
O13W Gd2 O09W 75.9(6) . . ?
O11W Gd2 O09W 144.4(7) . . ?
O14W Gd2 O09W 144.2(7) . . ?
O07W Gd2 O08W 73.3(7) . . ?
O13W Gd2 O08W 134.8(6) . . ?
O11W Gd2 O08W 78.8(7) . . ?
O14W Gd2 O08W 142.8(6) . . ?
O09W Gd2 O08W 69.0(6) . . ?
O07W Gd2 O10W 74.5(7) . . ?
O13W Gd2 O10W 76.2(5) . . ?
O11W Gd2 O10W 139.6(6) . . ?
O14W Gd2 O10W 76.9(6) . . ?
O09W Gd2 O10W 71.4(5) . . ?
O08W Gd2 O10W 116.3(5) . . ?
O07W Gd2 O12W 136.8(7) . . ?
O13W Gd2 O12W 75.8(6) . . ?
O11W Gd2 O12W 73.6(7) . . ?
O14W Gd2 O12W 117.9(6) . . ?
O09W Gd2 O12W 82.3(6) . . ?
O08W Gd2 O12W 72.2(5) . . ?
O10W Gd2 O12W 145.4(5) . . ?
O05W Gd3 O06W 82.3(6) . . ?
O05W Gd3 O313 72.3(5) . 2_556 ?
O06W Gd3 O313 143.8(5) . 2_556 ?
O05W Gd3 O341 79.2(4) . 2_656 ?
O06W Gd3 O341 75.7(4) . 2_656 ?
O313 Gd3 O341 74.5(3) 2_556 2_656 ?
O05W Gd3 O334 69.4(5) . . ?
O06W Gd3 O334 78.4(5) . . ?
O341 Gd3 O334 141.4(4) 2_656 . ?
O05W Gd3 O314 150.0(9) . 1_655 ?
O06W Gd3 O314 84.4(10) . 1_655 ?
O341 Gd3 O314 123.1(9) 2_656 1_655 ?
O334 Gd3 O314 81.7(9) . 1_655 ?
O05W Gd3 O312 138.2(5) . 1_655 ?
O06W Gd3 O312 64.1(5) . 1_655 ?
O313 Gd3 O312 148.5(4) 2_556 1_655 ?
O341 Gd3 O312 112.9(4) 2_656 1_655 ?
O05W Gd3 O04W 109.6(4) . . ?
O06W Gd3 O04W 139.8(4) . . ?
O313 Gd3 O04W 74.6(3) 2_556 . ?
O341 Gd3 O04W 143.2(3) 2_656 . ?
O334 Gd3 O04W 71.1(3) . . ?
O314 Gd3 O04W 66.1(9) 1_655 . ?
O312 Gd3 O04W 84.8(3) 1_655 . ?
O05W Gd3 O331 76.6(5) . . ?
O06W Gd3 O331 72.6(5) . . ?
O313 Gd3 O331 123.6(4) 2_556 . ?
O341 Gd3 O331 142.2(4) 2_656 . ?
O312 Gd3 O331 70.4(5) 1_655 . ?
O04W Gd3 O331 73.3(3) . . ?
O05W Gd3 O04W 142.3(4) . 2_656 ?
O06W Gd3 O04W 106.3(4) . 2_656 ?
O313 Gd3 O04W 81.1(3) 2_556 2_656 ?
O341 Gd3 O04W 68.2(3) 2_656 2_656 ?
O334 Gd3 O04W 147.8(4) . 2_656 ?
O314 Gd3 O04W 67.4(8) 1_655 2_656 ?
O312 Gd3 O04W 74.4(4) 1_655 2_656 ?
O04W Gd3 O04W 87.62(17) . 2_656 ?
O331 Gd3 O04W 141.1(3) . 2_656 ?
O05W Gd3 Gd3 141.6(4) . 2_656 ?
O06W Gd3 Gd3 136.1(4) . 2_656 ?
O313 Gd3 Gd3 73.1(2) 2_556 2_656 ?
O341 Gd3 Gd3 106.9(3) 2_656 2_656 ?
O334 Gd3 Gd3 111.6(3) . 2_656 ?
O314 Gd3 Gd3 56.9(9) 1_655 2_656 ?
O312 Gd3 Gd3 75.5(3) 1_655 2_656 ?
O04W Gd3 Gd3 44.23(12) . 2_656 ?
O331 Gd3 Gd3 110.2(3) . 2_656 ?
O04W Gd3 Gd3 43.40(13) 2_656 2_656 ?
O122 Na1 O351 126.5(7) 1_545 . ?
O122 Na1 O13W 130.3(6) 1_545 1_545 ?
O351 Na1 O13W 77.8(6) . 1_545 ?
O122 Na1 O204 115.9(5) 1_545 . ?
O351 Na1 O204 104.4(5) . . ?
O13W Na1 O204 92.8(6) 1_545 . ?
O33W Na2 O235 104.6(6) . 1_655 ?
O33W Na2 O213 81.6(5) . . ?
O235 Na2 O213 91.4(4) 1_655 . ?
O33W Na2 O12W 118.7(6) . 1_655 ?
O235 Na2 O12W 112.8(6) 1_655 1_655 ?
O213 Na2 O12W 140.6(5) . 1_655 ?
O105 Na3 O251 120.3(6) . 1_565 ?
O105 Na3 O101 70.9(4) . . ?
O251 Na3 O101 59.2(3) 1_565 . ?
O105 Na3 O155 76.1(5) . 2_565 ?
O251 Na3 O155 116.5(6) 1_565 2_565 ?
O101 Na3 O155 133.5(6) . 2_565 ?
O223 Na4 O303 96.6(8) 2_566 2_566 ?
O223 Na4 O321 113.9(8) 2_566 . ?
O303 Na4 O321 149.4(11) 2_566 . ?
O223 Na4 O302 115.4(10) 2_566 2_566 ?
O303 Na4 O302 69.7(6) 2_566 2_566 ?
O321 Na4 O302 97.8(7) . 2_566 ?
O231 Na5 O19W 128.2(14) . . ?
O231 Na5 O07W 99.3(12) . . ?
O19W Na5 O07W 132.1(16) . . ?
O231 Na5 O222 122.4(15) . . ?
O19W Na5 O222 68.4(11) . . ?
O07W Na5 O222 92.5(12) . . ?
O19W Na5 O225 56.7(10) . . ?
O07W Na5 O225 100.9(12) . . ?
Gd3 O04W Gd3 92.38(17) . 2_656 ?
Gd2 O07W Na5 122.5(11) . . ?
Gd2 O12W Na2 135.3(6) . 1_455 ?
Gd2 O13W Na1 121.6(7) . 1_565 ?
Gd1 O33W Na2 118.9(7) . . ?
C111 O101 Na3 141.0(8) . . ?
C152 C110 C116 115.2(8) . . ?
C152 C110 H11A 108.5 . . ?
C116 C110 H11A 108.5 . . ?
C152 C110 H11B 108.5 . . ?
C116 C110 H11B 108.5 . . ?
H11A C110 H11B 107.5 . . ?
O101 C111 C116 116.0(10) . . ?
O101 C111 C112 123.4(10) . . ?
C116 C111 C112 120.5(10) . . ?
C113 C112 C111 119.9(10) . . ?
C113 C112 C120 118.3(10) . . ?
C111 C112 C120 121.6(9) . . ?
C112 C113 C114 120.1(10) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C115 120.0(8) . . ?
C113 C114 S101 121.1(7) . . ?
C115 C114 S101 118.3(7) . . ?
C116 C115 C114 120.6(9) . . ?
C116 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C115 C116 C111 118.4(10) . . ?
C115 C116 C110 121.6(10) . . ?
C111 C116 C110 119.8(10) . . ?
O116 S101 O114 114.0(5) . . ?
O112 S101 O113 112.5(5) . . ?
O116 S101 O115 112.5(5) . . ?
O114 S101 O115 112.2(5) . . ?
O112 S101 O111 111.3(5) . . ?
O113 S101 O111 110.9(5) . . ?
O116 S101 C114 106.5(5) . . ?
O114 S101 C114 106.2(5) . . ?
O112 S101 C114 107.5(5) . . ?
O113 S101 C114 107.7(5) . . ?
O115 S101 C114 104.5(5) . . ?
O111 S101 C114 106.6(5) . . ?
S101 O112 Gd1 145.0(8) . 1_455 ?
S101 O115 Gd1 150.2(8) . 1_455 ?
C126 C120 C112 116.4(8) . . ?
C126 C120 H12A 108.2 . . ?
C112 C120 H12A 108.2 . . ?
C126 C120 H12B 108.2 . . ?
C112 C120 H12B 108.2 . . ?
H12A C120 H12B 107.4 . . ?
O102 C121 C122 122.5(9) . . ?
O102 C121 C126 116.3(9) . . ?
C122 C121 C126 121.2(10) . . ?
C123 C122 C121 117.5(9) . . ?
C123 C122 C130 120.5(10) . . ?
C121 C122 C130 122.0(10) . . ?
C124 C123 C122 123.0(9) . . ?
C124 C123 H123 118.5 . . ?
C122 C123 H123 118.5 . . ?
C123 C124 C125 118.8(9) . . ?
C123 C124 S102 120.1(7) . . ?
C125 C124 S102 120.9(7) . . ?
C126 C125 C124 120.9(9) . . ?
C126 C125 H125 119.6 . . ?
C124 C125 H125 119.6 . . ?
C125 C126 C121 118.6(10) . . ?
C125 C126 C120 121.2(9) . . ?
C121 C126 C120 120.1(10) . . ?
O126 S102 O125 113.5(6) . . ?
O123 S102 O121 114.2(5) . . ?
O126 S102 O124 112.2(6) . . ?
O125 S102 O124 110.4(6) . . ?
O123 S102 O122 112.0(5) . . ?
O121 S102 O122 110.0(5) . . ?
O126 S102 C124 108.2(5) . . ?
O123 S102 C124 107.9(5) . . ?
O125 S102 C124 106.7(5) . . ?
O121 S102 C124 106.6(4) . . ?
O124 S102 C124 105.3(5) . . ?
O122 S102 C124 105.6(4) . . ?
S102 O122 Na1 124.9(6) . 1_565 ?
C122 C130 C136 111.3(9) . . ?
C122 C130 H13A 109.4 . . ?
C136 C130 H13A 109.4 . . ?
C122 C130 H13B 109.4 . . ?
C136 C130 H13B 109.4 . . ?
H13A C130 H13B 108.0 . . ?
O103 C131 C132 122.9(10) . . ?
O103 C131 C136 117.0(9) . . ?
C132 C131 C136 120.1(10) . . ?
C133 C132 C131 119.2(10) . . ?
C133 C132 C140 118.8(9) . . ?
C131 C132 C140 122.0(10) . . ?
C134 C133 C132 120.2(9) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C133 C134 C135 120.1(9) . . ?
C133 C134 S103 119.6(7) . . ?
C135 C134 S103 120.3(7) . . ?
C136 C135 C134 121.6(10) . . ?
C136 C135 H135 119.2 . . ?
C134 C135 H135 119.2 . . ?
C135 C136 C131 118.6(10) . . ?
C135 C136 C130 120.2(11) . . ?
C131 C136 C130 121.2(10) . . ?
O132 S103 O131 112.9(5) . . ?
O132 S103 O133 112.3(4) . . ?
O131 S103 O133 112.0(5) . . ?
O132 S103 C134 106.1(4) . . ?
O131 S103 C134 106.4(4) . . ?
O133 S103 C134 106.5(4) . . ?
C132 C140 C146 110.9(9) . . ?
C132 C140 H14A 109.5 . . ?
C146 C140 H14A 109.5 . . ?
C132 C140 H14B 109.5 . . ?
C146 C140 H14B 109.5 . . ?
H14A C140 H14B 108.0 . . ?
C142 C141 O104 123.1(9) . . ?
C142 C141 C146 122.7(10) . . ?
O104 C141 C146 114.2(10) . . ?
C141 C142 C143 116.9(9) . . ?
C141 C142 C150 123.2(10) . . ?
C143 C142 C150 119.7(10) . . ?
C144 C143 C142 120.7(9) . . ?
C144 C143 H143 119.6 . . ?
C142 C143 H143 119.6 . . ?
C145 C144 C143 120.5(8) . . ?
C145 C144 S104 118.7(6) . . ?
C143 C144 S104 120.5(7) . . ?
C144 C145 C146 120.5(9) . . ?
C144 C145 H145 119.8 . . ?
C146 C145 H145 119.8 . . ?
C145 C146 C141 118.5(10) . . ?
C145 C146 C140 120.3(9) . . ?
C141 C146 C140 121.2(9) . . ?
O143 S104 O142 113.3(4) . . ?
O143 S104 O141 112.5(4) . . ?
O142 S104 O141 112.0(4) . . ?
O143 S104 C144 106.3(4) . . ?
O142 S104 C144 106.1(4) . . ?
O141 S104 C144 106.0(4) . . ?
S104 O141 Gd1 140.8(5) . . ?
C151 O105 Na3 120.3(7) . . ?
C142 C150 C156 114.1(8) . . ?
C142 C150 H15A 108.7 . . ?
C156 C150 H15A 108.7 . . ?
C142 C150 H15B 108.7 . . ?
C156 C150 H15B 108.7 . . ?
H15A C150 H15B 107.6 . . ?
C152 C151 O105 122.2(9) . . ?
C152 C151 C156 122.5(9) . . ?
O105 C151 C156 115.3(9) . . ?
C151 C152 C153 117.9(10) . . ?
C151 C152 C110 121.4(10) . . ?
C153 C152 C110 120.6(10) . . ?
C152 C153 C154 120.2(9) . . ?
C152 C153 H153 119.9 . . ?
C154 C153 H153 119.9 . . ?
C155 C154 C153 119.4(8) . . ?
C155 C154 S105 118.9(7) . . ?
C153 C154 S105 121.4(7) . . ?
C156 C155 C154 121.6(9) . . ?
C156 C155 H155 119.2 . . ?
C154 C155 H155 119.2 . . ?
C155 C156 C151 118.3(10) . . ?
C155 C156 C150 121.9(9) . . ?
C151 C156 C150 119.6(10) . . ?
O151 S105 O152 114.3(6) . . ?
O154 S105 O156 112.2(6) . . ?
O154 S105 O155 112.2(6) . . ?
O156 S105 O155 112.1(6) . . ?
O151 S105 O153 111.3(5) . . ?
O152 S105 O153 110.7(5) . . ?
O151 S105 C154 107.5(5) . . ?
O152 S105 C154 107.3(5) . . ?
O154 S105 C154 106.4(5) . . ?
O156 S105 C154 106.9(5) . . ?
O155 S105 C154 106.5(5) . . ?
O153 S105 C154 105.2(5) . . ?
S105 O155 Na3 111.7(8) . 2_565 ?
C252 C210 C216 116.9(8) . . ?
C252 C210 H21A 108.1 . . ?
C216 C210 H21A 108.1 . . ?
C252 C210 H21B 108.1 . . ?
C216 C210 H21B 108.1 . . ?
H21A C210 H21B 107.3 . . ?
O201 C211 C216 123.6(9) . . ?
O201 C211 C212 114.3(9) . . ?
C216 C211 C212 122.1(9) . . ?
C213 C212 C211 118.6(10) . . ?
C213 C212 C220 120.6(10) . . ?
C211 C212 C220 120.7(9) . . ?
C214 C213 C212 119.5(9) . . ?
C214 C213 H213 120.2 . . ?
C212 C213 H213 120.2 . . ?
C213 C214 C215 121.7(8) . . ?
C213 C214 S201 118.5(7) . . ?
C215 C214 S201 119.5(7) . . ?
C214 C215 C216 119.9(10) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C211 C216 C215 118.0(9) . . ?
C211 C216 C210 122.9(8) . . ?
C215 C216 C210 118.8(10) . . ?
O213 S201 O212 113.4(5) . . ?
O213 S201 O211 112.2(5) . . ?
O212 S201 O211 111.7(5) . . ?
O213 S201 C214 107.0(4) . . ?
O212 S201 C214 106.6(4) . . ?
O211 S201 C214 105.4(4) . . ?
S201 O211 Gd1 150.7(6) . . ?
S201 O213 Na2 108.7(5) . . ?
C212 C220 C226 117.3(9) . . ?
C212 C220 H22A 108.0 . . ?
C226 C220 H22A 108.0 . . ?
C212 C220 H22B 108.0 . . ?
C226 C220 H22B 108.0 . . ?
H22A C220 H22B 107.2 . . ?
O202 C221 C222 115.2(9) . . ?
O202 C221 C226 123.2(9) . . ?
C222 C221 C226 121.5(10) . . ?
C223 C222 C221 118.3(10) . . ?
C223 C222 C230 122.3(10) . . ?
C221 C222 C230 119.4(9) . . ?
C222 C223 C224 121.5(10) . . ?
C222 C223 H223 119.2 . . ?
C224 C223 H223 119.2 . . ?
C223 C224 C225 120.0(9) . . ?
C223 C224 S202 120.7(8) . . ?
C225 C224 S202 118.9(8) . . ?
C226 C225 C224 120.2(10) . . ?
C226 C225 H225 119.9 . . ?
C224 C225 H225 119.9 . . ?
C225 C226 C221 118.4(10) . . ?
C225 C226 C220 119.4(10) . . ?
C221 C226 C220 122.1(10) . . ?
O225 S202 O226 113.8(6) . . ?
O221 S202 O222 113.3(6) . . ?
O225 S202 O224 111.2(6) . . ?
O226 S202 O224 111.3(6) . . ?
O221 S202 O223 111.5(6) . . ?
O222 S202 O223 111.2(6) . . ?
O221 S202 C224 107.7(5) . . ?
O225 S202 C224 107.4(5) . . ?
O226 S202 C224 107.2(5) . . ?
O222 S202 C224 107.1(5) . . ?
O224 S202 C224 105.4(5) . . ?
O223 S202 C224 105.5(5) . . ?
S202 O222 Na5 146.1(10) . . ?
S202 O223 Na4 129.7(9) . 2_566 ?
S202 O225 Na5 144.4(11) . . ?
C222 C230 C236 113.3(9) . . ?
C222 C230 H23A 108.9 . . ?
C236 C230 H23A 108.9 . . ?
C222 C230 H23B 108.9 . . ?
C236 C230 H23B 108.9 . . ?
H23A C230 H23B 107.7 . . ?
O203 C231 C232 115.4(9) . . ?
O203 C231 C236 122.9(9) . . ?
C232 C231 C236 121.7(9) . . ?
C233 C232 C231 119.3(10) . . ?
C233 C232 C240 120.0(9) . . ?
C231 C232 C240 120.7(9) . . ?
C232 C233 C234 119.9(9) . . ?
C232 C233 H233 120.0 . . ?
C234 C233 H233 120.0 . . ?
C235 C234 C233 119.7(8) . . ?
C235 C234 S203 120.0(7) . . ?
C233 C234 S203 120.2(7) . . ?
C234 C235 C236 122.6(9) . . ?
C234 C235 H235 118.7 . . ?
C236 C235 H235 118.7 . . ?
C235 C236 C231 116.8(9) . . ?
C235 C236 C230 119.8(10) . . ?
C231 C236 C230 123.3(9) . . ?
O236 S203 O234 113.7(5) . . ?
O232 S203 O231 113.8(5) . . ?
O236 S203 O235 112.4(5) . . ?
O234 S203 O235 111.7(5) . . ?
O232 S203 O233 112.2(5) . . ?
O231 S203 O233 111.5(5) . . ?
O232 S203 C234 106.5(5) . . ?
O236 S203 C234 106.6(5) . . ?
O234 S203 C234 106.0(5) . . ?
O231 S203 C234 106.2(5) . . ?
O235 S203 C234 105.7(5) . . ?
O233 S203 C234 106.0(5) . . ?
S203 O231 Na5 144.2(12) . . ?
S203 O235 Na2 123.8(7) . 1_455 ?
C241 O204 Na1 163.0(7) . . ?
C246 C240 C232 112.7(8) . . ?
C246 C240 H24A 109.0 . . ?
C232 C240 H24A 109.0 . . ?
C246 C240 H24B 109.0 . . ?
C232 C240 H24B 109.0 . . ?
H24A C240 H24B 107.8 . . ?
O204 C241 C242 116.5(9) . . ?
O204 C241 C246 122.0(9) . . ?
C242 C241 C246 121.5(9) . . ?
C241 C242 C243 118.9(9) . . ?
C241 C242 C250 121.2(9) . . ?
C243 C242 C250 120.0(10) . . ?
C244 C243 C242 119.1(9) . . ?
C244 C243 H243 120.5 . . ?
C242 C243 H243 120.5 . . ?
C243 C244 C245 120.2(8) . . ?
C243 C244 S204 121.4(7) . . ?
C245 C244 S204 118.3(7) . . ?
C246 C245 C244 122.9(9) . . ?
C246 C245 H245 118.6 . . ?
C244 C245 H245 118.6 . . ?
C245 C246 C241 117.0(9) . . ?
C245 C246 C240 120.4(9) . . ?
C241 C246 C240 122.6(9) . . ?
O241 S204 O242 113.1(4) . . ?
O241 S204 O243 112.7(4) . . ?
O242 S204 O243 111.5(4) . . ?
O241 S204 C244 106.7(4) . . ?
O242 S204 C244 106.6(4) . . ?
O243 S204 C244 105.6(4) . . ?
S204 O243 Gd1 144.8(5) . 1_455 ?
C242 C250 C256 115.2(8) . . ?
C242 C250 H25A 108.5 . . ?
C256 C250 H25A 108.5 . . ?
C242 C250 H25B 108.5 . . ?
C256 C250 H25B 108.5 . . ?
H25A C250 H25B 107.5 . . ?
O205 C251 C256 123.5(9) . . ?
O205 C251 C252 116.3(9) . . ?
C256 C251 C252 120.2(9) . . ?
C253 C252 C251 118.6(9) . . ?
C253 C252 C210 120.9(9) . . ?
C251 C252 C210 120.1(9) . . ?
C252 C253 C254 121.5(9) . . ?
C252 C253 H253 119.3 . . ?
C254 C253 H253 119.3 . . ?
C255 C254 C253 120.0(8) . . ?
C255 C254 S205 121.0(7) . . ?
C253 C254 S205 118.8(7) . . ?
C254 C255 C256 120.4(9) . . ?
C254 C255 H255 119.8 . . ?
C256 C255 H255 119.8 . . ?
C251 C256 C255 119.4(9) . . ?
C251 C256 C250 120.7(10) . . ?
C255 C256 C250 119.8(9) . . ?
O252 S205 O251 112.5(4) . . ?
O252 S205 O253 112.1(4) . . ?
O251 S205 O253 111.9(4) . . ?
O252 S205 C254 107.5(4) . . ?
O251 S205 C254 106.1(4) . . ?
O253 S205 C254 106.1(4) . . ?
S205 O251 Na3 121.3(5) . 1_545 ?
C352 C310 C316 116.2(9) . . ?
C352 C310 H31A 108.2 . . ?
C316 C310 H31A 108.2 . . ?
C352 C310 H31B 108.2 . . ?
C316 C310 H31B 108.2 . . ?
H31A C310 H31B 107.4 . . ?
C312 C311 O301 123.5(10) . . ?
C312 C311 C316 123.4(10) . . ?
O301 C311 C316 113.0(11) . . ?
C311 C312 C313 118.0(9) . . ?
C311 C312 C320 121.6(11) . . ?
C313 C312 C320 120.0(12) . . ?
C314 C313 C312 119.5(10) . . ?
C314 C313 H313 120.3 . . ?
C312 C313 H313 120.3 . . ?
C315 C314 C313 121.3(9) . . ?
C315 C314 S301 118.5(7) . . ?
C313 C314 S301 119.9(8) . . ?
C314 C315 C316 120.3(9) . . ?
C314 C315 H315 119.8 . . ?
C316 C315 H315 119.8 . . ?
C311 C316 C315 116.9(10) . . ?
C311 C316 C310 122.2(10) . . ?
C315 C316 C310 120.7(10) . . ?
O315 S301 O314 145(2) . . ?
O315 S301 O316 94(2) . . ?
O314 S301 O316 95(2) . . ?
O311 S301 O312 113.2(6) . . ?
O311 S301 O313 111.4(6) . . ?
O312 S301 O313 110.0(6) . . ?
O315 S301 C314 106.3(14) . . ?
O314 S301 C314 104.5(16) . . ?
O311 S301 C314 108.4(6) . . ?
O316 S301 C314 101.7(16) . . ?
O312 S301 C314 107.3(6) . . ?
O313 S301 C314 106.1(5) . . ?
S301 O312 Gd3 135.7(8) . 1_455 ?
S301 O313 Gd3 145.2(6) . 2_556 ?
S301 O314 Gd3 163(2) . 1_455 ?
C321 O302 Na4 138.6(9) . 2_566 ?
C312 C320 C326 115.6(10) . . ?
C312 C320 H32A 108.4 . . ?
C326 C320 H32A 108.4 . . ?
C312 C320 H32B 108.4 . . ?
C326 C320 H32B 108.4 . . ?
H32A C320 H32B 107.4 . . ?
O302 C321 C326 118.8(11) . . ?
O302 C321 C322 121.7(11) . . ?
C326 C321 C322 119.5(12) . . ?
C323 C322 C321 118.0(12) . . ?
C323 C322 C330 121.1(13) . . ?
C321 C322 C330 120.9(13) . . ?
C324 C323 C322 123.3(12) . . ?
C324 C323 H323 118.4 . . ?
C322 C323 H323 118.4 . . ?
C323 C324 C325 119.9(12) . . ?
C323 C324 S302 118.1(10) . . ?
C325 C324 S302 121.6(10) . . ?
C326 C325 C324 119.4(12) . . ?
C326 C325 H325 120.3 . . ?
C324 C325 H325 120.3 . . ?
C321 C326 C325 119.3(13) . . ?
C321 C326 C320 118.5(12) . . ?
C325 C326 C320 122.1(12) . . ?
O321 S302 O323 113.4(6) . . ?
O326 S302 O325 113.2(7) . . ?
O326 S302 O324 112.9(7) . . ?
O325 S302 O324 111.6(7) . . ?
O321 S302 O322 111.4(6) . . ?
O323 S302 O322 110.9(6) . . ?
O321 S302 C324 108.2(6) . . ?
O326 S302 C324 107.3(7) . . ?
O323 S302 C324 106.4(6) . . ?
O325 S302 C324 106.2(7) . . ?
O324 S302 C324 105.1(7) . . ?
O322 S302 C324 106.1(6) . . ?
S302 O321 Na4 100.2(9) . . ?
C331 O303 Na4 150.2(11) . 2_566 ?
C322 C330 C336 112.9(10) . . ?
C322 C330 H33A 109.0 . . ?
C336 C330 H33A 109.0 . . ?
C322 C330 H33B 109.0 . . ?
C336 C330 H33B 109.0 . . ?
H33A C330 H33B 107.8 . . ?
O303 C331 C336 118.1(11) . . ?
O303 C331 C332 119.7(13) . . ?
C336 C331 C332 122.2(12) . . ?
C333 C332 C331 116.3(12) . . ?
C333 C332 C340 121.8(11) . . ?
C331 C332 C340 121.9(13) . . ?
C334 C333 C332 121.7(10) . . ?
C334 C333 H333 119.1 . . ?
C332 C333 H333 119.1 . . ?
C335 C334 C333 120.6(10) . . ?
C335 C334 S303 119.9(9) . . ?
C333 C334 S303 119.3(7) . . ?
C334 C335 C336 120.9(12) . . ?
C334 C335 H335 119.5 . . ?
C336 C335 H335 119.5 . . ?
C331 C336 C335 118.1(11) . . ?
C331 C336 C330 121.2(13) . . ?
C335 C336 C330 120.6(13) . . ?
O331 S303 O333 112.2(6) . . ?
O336 S303 O335 112.2(6) . . ?
O331 S303 O332 112.8(6) . . ?
O333 S303 O332 111.7(6) . . ?
O336 S303 O334 112.3(6) . . ?
O335 S303 O334 111.3(6) . . ?
O331 S303 C334 107.0(5) . . ?
O336 S303 C334 107.7(5) . . ?
O333 S303 C334 106.2(5) . . ?
O335 S303 C334 106.4(5) . . ?
O332 S303 C334 106.4(5) . . ?
O334 S303 C334 106.5(5) . . ?
S303 O331 Gd3 134.7(9) . . ?
S303 O334 Gd3 153.5(9) . . ?
C346 C340 C332 114.0(12) . . ?
C346 C340 H34A 108.7 . . ?
C332 C340 H34A 108.7 . . ?
C346 C340 H34B 108.7 . . ?
C332 C340 H34B 108.7 . . ?
H34A C340 H34B 107.6 . . ?
C346 C341 O304 116.3(11) . . ?
C346 C341 C342 121.0(11) . . ?
O304 C341 C342 122.8(10) . . ?
C343 C342 C341 118.3(10) . . ?
C343 C342 C350 120.1(11) . . ?
C341 C342 C350 121.6(11) . . ?
C342 C343 C344 121.4(11) . . ?
C342 C343 H343 119.3 . . ?
C344 C343 H343 119.3 . . ?
C345 C344 C343 120.8(10) . . ?
C345 C344 S304 119.2(8) . . ?
C343 C344 S304 119.6(9) . . ?
C344 C345 C346 119.6(10) . . ?
C344 C345 H345 120.2 . . ?
C346 C345 H345 120.2 . . ?
C341 C346 C345 118.9(12) . . ?
C341 C346 C340 120.5(12) . . ?
C345 C346 C340 120.6(11) . . ?
O341 S304 O342 114.1(5) . . ?
O341 S304 O343 111.2(5) . . ?
O342 S304 O343 111.5(5) . . ?
O341 S304 C344 107.0(5) . . ?
O342 S304 C344 107.0(5) . . ?
O343 S304 C344 105.6(4) . . ?
S304 O341 Gd3 143.3(7) . 2_656 ?
C356 C350 C342 112.8(9) . . ?
C356 C350 H35A 109.0 . . ?
C342 C350 H35A 109.0 . . ?
C356 C350 H35B 109.0 . . ?
C342 C350 H35B 109.0 . . ?
H35A C350 H35B 107.8 . . ?
O305 C351 C356 117.0(9) . . ?
O305 C351 C352 121.7(9) . . ?
C356 C351 C352 121.1(10) . . ?
C353 C352 C351 117.6(10) . . ?
C353 C352 C310 120.2(10) . . ?
C351 C352 C310 122.2(10) . . ?
C352 C353 C354 121.5(10) . . ?
C352 C353 H353 119.3 . . ?
C354 C353 H353 119.3 . . ?
C355 C354 C353 119.1(9) . . ?
C355 C354 S305 120.1(7) . . ?
C353 C354 S305 120.2(8) . . ?
C356 C355 C354 122.3(9) . . ?
C356 C355 H355 118.9 . . ?
C354 C355 H355 118.9 . . ?
C355 C356 C351 118.4(10) . . ?
C355 C356 C350 122.9(10) . . ?
C351 C356 C350 118.7(10) . . ?
O353 S305 O351 114.4(6) . . ?
O355 S305 O356 113.4(6) . . ?
O355 S305 O354 113.0(6) . . ?
O356 S305 O354 110.6(5) . . ?
O353 S305 O352 112.1(5) . . ?
O351 S305 O352 110.5(5) . . ?
O355 S305 C354 107.7(5) . . ?
O353 S305 C354 107.6(5) . . ?
O351 S305 C354 106.5(5) . . ?
O356 S305 C354 106.1(5) . . ?
O354 S305 C354 105.4(5) . . ?
O352 S305 C354 105.2(5) . . ?
S305 O351 Na1 126.4(8) . . ?
N11 C11 H11C 109.5 . . ?
N11 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
N11 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C12 N11 C13 105.0(11) . . ?
C12 N11 C11 129.6(12) . . ?
C13 N11 C11 125.3(12) . . ?
N12 C12 N11 112.0(12) . . ?
N12 C12 H12C 124.0 . . ?
N11 C12 H12C 124.0 . . ?
C12 N12 C14 108.9(12) . . ?
C12 N12 C15 121.3(14) . . ?
C14 N12 C15 129.8(14) . . ?
C14 C13 N11 110.8(12) . . ?
C14 C13 H13C 124.6 . . ?
N11 C13 H13C 124.6 . . ?
C13 C14 N12 103.2(12) . . ?
C13 C14 H14C 128.4 . . ?
N12 C14 H14C 128.4 . . ?
N12 C15 C16 106.2(13) . . ?
N12 C15 H15C 110.5 . . ?
C16 C15 H15C 110.5 . . ?
N12 C15 H15D 110.5 . . ?
C16 C15 H15D 110.5 . . ?
H15C C15 H15D 108.7 . . ?
C15 C16 C17 112.1(10) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 112.2(10) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 111.0(10) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.5(11) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N21 C21 H21C 109.5 . . ?
N21 C21 H21D 109.5 . . ?
H21C C21 H21D 109.5 . . ?
N21 C21 H21E 109.5 . . ?
H21C C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C22 N21 C23 107.2(12) . . ?
C22 N21 C21 129.1(13) . . ?
C23 N21 C21 123.7(13) . . ?
N22 C22 N21 108.4(11) . . ?
N22 C22 H22C 125.8 . . ?
N21 C22 H22C 125.8 . . ?
C22 N22 C24 108.8(11) . . ?
C22 N22 C25 121.2(11) . . ?
C24 N22 C25 129.8(12) . . ?
C24 C23 N21 107.2(13) . . ?
C24 C23 H23C 126.4 . . ?
N21 C23 H23C 126.4 . . ?
C23 C24 N22 108.3(13) . . ?
C23 C24 H24C 125.9 . . ?
N22 C24 H24C 125.9 . . ?
N22 C25 C26 111.9(10) . . ?
N22 C25 H25C 109.2 . . ?
C26 C25 H25C 109.2 . . ?
N22 C25 H25D 109.2 . . ?
C26 C25 H25D 109.2 . . ?
H25C C25 H25D 107.9 . . ?
C25 C26 C27 112.6(8) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 111.4(9) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 111.2(10) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 111.3(11) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N31 C31 H31C 109.5 . . ?
N31 C31 H31D 109.5 . . ?
H31C C31 H31D 109.5 . . ?
N31 C31 H31E 109.5 . . ?
H31C C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C32 N31 C33 103.9(13) . . ?
C32 N31 C31 130.4(16) . . ?
C33 N31 C31 124.8(15) . . ?
N32 C32 N31 111.7(15) . . ?
N32 C32 H32C 124.1 . . ?
N31 C32 H32C 124.1 . . ?
C32 N32 C34 111.0(15) . . ?
C32 N32 C35 114.7(17) . . ?
C34 N32 C35 133.5(19) . . ?
C34 C33 N31 109.6(13) . . ?
C34 C33 H33C 125.2 . . ?
N31 C33 H33C 125.2 . . ?
C33 C34 N32 103.4(14) . . ?
C33 C34 H34C 128.3 . . ?
N32 C34 H34C 128.3 . . ?
N32 C35 C36 102.7(17) . . ?
N32 C35 H35C 111.2 . . ?
C36 C35 H35C 111.2 . . ?
N32 C35 H35D 111.2 . . ?
C36 C35 H35D 111.2 . . ?
H35C C35 H35D 109.1 . . ?
C35 C36 C37 111.6(11) . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 111.8(11) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 112.3(11) . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C40 112.1(11) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N41 C41 H41A 109.5 . . ?
N41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 N41 C42 108.0 . . ?
C44 N41 C41 128.6(15) . . ?
C42 N41 C41 123.4(15) . . ?
N42 C42 N41 108.0 . . ?
N42 C42 H42A 126.0 . . ?
N41 C42 H42A 126.0 . . ?
C43 N42 C42 108.0 . . ?
C43 N42 C45 126.0(2) . . ?
C42 N42 C45 126.0(2) . . ?
C44 C43 N42 108.0 . . ?
C44 C43 H43A 126.0 . . ?
N42 C43 H43A 126.0 . . ?
C43 C44 N41 108.0 . . ?
C43 C44 H44A 126.0 . . ?
N41 C44 H44A 126.0 . . ?
N42 C45 C46 112.7(11) . . ?
N42 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
N42 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 112.4(11) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 112.0(11) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 C48 C47 112.7(11) . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 112.4(11) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N51 C51 H51A 109.5 . . ?
N51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 N51 C54 108.0 . . ?
C52 N51 C51 126.0(5) . . ?
C54 N51 C51 126.1(5) . . ?
N51 C52 N52 108.0 . . ?
N51 C52 H52A 126.0 . . ?
N52 C52 H52A 126.0 . . ?
C53 N52 C52 108.0 . . ?
C53 N52 C55 127(2) . . ?
C52 N52 C55 125(3) . . ?
N52 C53 C54 108.0 . . ?
N52 C53 H53A 126.0 . . ?
C54 C53 H53A 126.0 . . ?
N51 C54 C53 108.0 . . ?
N51 C54 H54A 126.0 . . ?
C53 C54 H54A 126.0 . . ?
N52 C55 C56 111.2(10) . . ?
N52 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
N52 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C57 C56 C55 112.2(11) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 C56 112.2(11) . . ?
C58 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 113.3(11) . . ?
C59 C58 H58A 108.9 . . ?
C57 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
C57 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C58 C59 C60 112.8(11) . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na3 O101 C111 C116 -40.9(14) . . . . ?
Na3 O101 C111 C112 142.9(10) . . . . ?
O101 C111 C112 C113 -179.3(9) . . . . ?
C116 C111 C112 C113 4.6(14) . . . . ?
O101 C111 C112 C120 7.1(14) . . . . ?
C116 C111 C112 C120 -169.0(8) . . . . ?
C111 C112 C113 C114 1.2(14) . . . . ?
C120 C112 C113 C114 175.0(8) . . . . ?
C112 C113 C114 C115 -7.1(13) . . . . ?
C112 C113 C114 S101 -177.8(7) . . . . ?
C113 C114 C115 C116 7.3(14) . . . . ?
S101 C114 C115 C116 178.2(7) . . . . ?
C114 C115 C116 C111 -1.5(14) . . . . ?
C114 C115 C116 C110 -177.7(8) . . . . ?
O101 C111 C116 C115 179.2(8) . . . . ?
C112 C111 C116 C115 -4.4(13) . . . . ?
O101 C111 C116 C110 -4.5(13) . . . . ?
C112 C111 C116 C110 171.8(8) . . . . ?
C152 C110 C116 C115 -64.6(14) . . . . ?
C152 C110 C116 C111 119.3(11) . . . . ?
C113 C114 S101 O116 -34.8(9) . . . . ?
C115 C114 S101 O116 154.4(9) . . . . ?
C113 C114 S101 O114 -156.6(9) . . . . ?
C115 C114 S101 O114 32.6(9) . . . . ?
C113 C114 S101 O112 124.8(9) . . . . ?
C115 C114 S101 O112 -46.0(9) . . . . ?
C113 C114 S101 O113 3.3(9) . . . . ?
C115 C114 S101 O113 -167.5(9) . . . . ?
C113 C114 S101 O115 84.6(9) . . . . ?
C115 C114 S101 O115 -86.2(9) . . . . ?
C113 C114 S101 O111 -115.8(9) . . . . ?
C115 C114 S101 O111 73.4(9) . . . . ?
O113 S101 O112 Gd1 12.0(16) . . . 1_455 ?
O111 S101 O112 Gd1 137.2(11) . . . 1_455 ?
C114 S101 O112 Gd1 -106.4(12) . . . 1_455 ?
O116 S101 O115 Gd1 -127.0(14) . . . 1_455 ?
O114 S101 O115 Gd1 3.2(18) . . . 1_455 ?
C114 S101 O115 Gd1 117.8(14) . . . 1_455 ?
C113 C112 C120 C126 74.5(12) . . . . ?
C111 C112 C120 C126 -111.8(11) . . . . ?
O102 C121 C122 C123 -179.5(9) . . . . ?
C126 C121 C122 C123 2.1(14) . . . . ?
O102 C121 C122 C130 1.3(15) . . . . ?
C126 C121 C122 C130 -177.2(9) . . . . ?
C121 C122 C123 C124 -0.3(15) . . . . ?
C130 C122 C123 C124 178.9(9) . . . . ?
C122 C123 C124 C125 -1.3(14) . . . . ?
C122 C123 C124 S102 -176.2(8) . . . . ?
C123 C124 C125 C126 1.3(14) . . . . ?
S102 C124 C125 C126 176.2(7) . . . . ?
C124 C125 C126 C121 0.3(14) . . . . ?
C124 C125 C126 C120 -174.7(9) . . . . ?
O102 C121 C126 C125 179.4(8) . . . . ?
C122 C121 C126 C125 -2.0(14) . . . . ?
O102 C121 C126 C120 -5.6(13) . . . . ?
C122 C121 C126 C120 173.0(9) . . . . ?
C112 C120 C126 C125 -115.1(11) . . . . ?
C112 C120 C126 C121 69.9(13) . . . . ?
C123 C124 S102 O126 69.0(11) . . . . ?
C125 C124 S102 O126 -105.7(11) . . . . ?
C123 C124 S102 O123 -143.4(8) . . . . ?
C125 C124 S102 O123 41.8(9) . . . . ?
C123 C124 S102 O125 -53.5(11) . . . . ?
C125 C124 S102 O125 131.8(11) . . . . ?
C123 C124 S102 O121 -20.4(9) . . . . ?
C125 C124 S102 O121 164.9(8) . . . . ?
C123 C124 S102 O124 -170.8(11) . . . . ?
C125 C124 S102 O124 14.4(11) . . . . ?
C123 C124 S102 O122 96.6(9) . . . . ?
C125 C124 S102 O122 -78.2(9) . . . . ?
O123 S102 O122 Na1 -14.7(10) . . . 1_565 ?
O121 S102 O122 Na1 -142.9(7) . . . 1_565 ?
C124 S102 O122 Na1 102.5(7) . . . 1_565 ?
C123 C122 C130 C136 90.8(12) . . . . ?
C121 C122 C130 C136 -90.0(12) . . . . ?
O103 C131 C132 C133 -177.9(10) . . . . ?
C136 C131 C132 C133 4.2(16) . . . . ?
O103 C131 C132 C140 2.3(16) . . . . ?
C136 C131 C132 C140 -175.6(9) . . . . ?
C131 C132 C133 C134 -2.8(16) . . . . ?
C140 C132 C133 C134 177.0(9) . . . . ?
C132 C133 C134 C135 1.3(15) . . . . ?
C132 C133 C134 S103 -177.6(8) . . . . ?
C133 C134 C135 C136 -1.3(15) . . . . ?
S103 C134 C135 C136 177.6(8) . . . . ?
C134 C135 C136 C131 2.6(16) . . . . ?
C134 C135 C136 C130 -178.0(9) . . . . ?
O103 C131 C136 C135 177.8(10) . . . . ?
C132 C131 C136 C135 -4.2(16) . . . . ?
O103 C131 C136 C130 -1.5(15) . . . . ?
C132 C131 C136 C130 176.5(10) . . . . ?
C122 C130 C136 C135 -56.4(14) . . . . ?
C122 C130 C136 C131 122.9(11) . . . . ?
C133 C134 S103 O132 -28.5(9) . . . . ?
C135 C134 S103 O132 152.6(8) . . . . ?
C133 C134 S103 O131 -148.9(9) . . . . ?
C135 C134 S103 O131 32.2(9) . . . . ?
C133 C134 S103 O133 91.4(9) . . . . ?
C135 C134 S103 O133 -87.5(8) . . . . ?
C133 C132 C140 C146 86.7(12) . . . . ?
C131 C132 C140 C146 -93.4(12) . . . . ?
O104 C141 C142 C143 -178.0(9) . . . . ?
C146 C141 C142 C143 3.5(14) . . . . ?
O104 C141 C142 C150 5.6(15) . . . . ?
C146 C141 C142 C150 -172.8(9) . . . . ?
C141 C142 C143 C144 0.2(14) . . . . ?
C150 C142 C143 C144 176.7(9) . . . . ?
C142 C143 C144 C145 -4.2(14) . . . . ?
C142 C143 C144 S104 -178.2(7) . . . . ?
C143 C144 C145 C146 4.5(14) . . . . ?
S104 C144 C145 C146 178.7(7) . . . . ?
C144 C145 C146 C141 -0.9(14) . . . . ?
C144 C145 C146 C140 179.5(9) . . . . ?
C142 C141 C146 C145 -3.2(15) . . . . ?
O104 C141 C146 C145 178.2(9) . . . . ?
C142 C141 C146 C140 176.4(9) . . . . ?
O104 C141 C146 C140 -2.2(13) . . . . ?
C132 C140 C146 C145 -83.9(11) . . . . ?
C132 C140 C146 C141 96.5(11) . . . . ?
C145 C144 S104 O143 -76.2(8) . . . . ?
C143 C144 S104 O143 98.0(8) . . . . ?
C145 C144 S104 O142 163.0(8) . . . . ?
C143 C144 S104 O142 -22.8(9) . . . . ?
C145 C144 S104 O141 43.8(8) . . . . ?
C143 C144 S104 O141 -142.1(7) . . . . ?
O143 S104 O141 Gd1 -81.1(7) . . . . ?
O142 S104 O141 Gd1 47.9(8) . . . . ?
C144 S104 O141 Gd1 163.2(6) . . . . ?
C141 C142 C150 C156 -126.7(11) . . . . ?
C143 C142 C150 C156 57.0(13) . . . . ?
Na3 O105 C151 C152 -65.8(11) . . . . ?
Na3 O105 C151 C156 116.1(8) . . . . ?
O105 C151 C152 C153 -177.9(9) . . . . ?
C156 C151 C152 C153 0.0(15) . . . . ?
O105 C151 C152 C110 4.9(15) . . . . ?
C156 C151 C152 C110 -177.2(9) . . . . ?
C116 C110 C152 C151 -74.7(14) . . . . ?
C116 C110 C152 C153 108.2(12) . . . . ?
C151 C152 C153 C154 0.0(15) . . . . ?
C110 C152 C153 C154 177.2(9) . . . . ?
C152 C153 C154 C155 -0.5(15) . . . . ?
C152 C153 C154 S105 -174.4(8) . . . . ?
C153 C154 C155 C156 1.2(14) . . . . ?
S105 C154 C155 C156 175.2(8) . . . . ?
C154 C155 C156 C151 -1.1(14) . . . . ?
C154 C155 C156 C150 -177.5(9) . . . . ?
C152 C151 C156 C155 0.5(15) . . . . ?
O105 C151 C156 C155 178.6(9) . . . . ?
C152 C151 C156 C150 177.0(9) . . . . ?
O105 C151 C156 C150 -4.9(13) . . . . ?
C142 C150 C156 C155 -99.6(12) . . . . ?
C142 C150 C156 C151 84.0(12) . . . . ?
C155 C154 S105 O151 145.1(9) . . . . ?
C153 C154 S105 O151 -40.9(10) . . . . ?
C155 C154 S105 O152 -91.5(10) . . . . ?
C153 C154 S105 O152 82.4(10) . . . . ?
C155 C154 S105 O154 177.0(9) . . . . ?
C153 C154 S105 O154 -9.0(10) . . . . ?
C155 C154 S105 O156 57.0(10) . . . . ?
C153 C154 S105 O156 -129.1(10) . . . . ?
C155 C154 S105 O155 -63.1(10) . . . . ?
C153 C154 S105 O155 110.9(10) . . . . ?
C155 C154 S105 O153 26.4(10) . . . . ?
C153 C154 S105 O153 -159.6(10) . . . . ?
O154 S105 O155 Na3 -168.1(7) . . . 2_565 ?
O156 S105 O155 Na3 -40.7(10) . . . 2_565 ?
C154 S105 O155 Na3 75.8(7) . . . 2_565 ?
O201 C211 C212 C213 -176.1(8) . . . . ?
C216 C211 C212 C213 5.0(13) . . . . ?
O201 C211 C212 C220 7.3(12) . . . . ?
C216 C211 C212 C220 -171.6(9) . . . . ?
C211 C212 C213 C214 -0.8(13) . . . . ?
C220 C212 C213 C214 175.8(8) . . . . ?
C212 C213 C214 C215 -3.5(13) . . . . ?
C212 C213 C214 S201 -177.0(7) . . . . ?
C213 C214 C215 C216 3.8(13) . . . . ?
S201 C214 C215 C216 177.1(7) . . . . ?
O201 C211 C216 C215 176.5(8) . . . . ?
C212 C211 C216 C215 -4.7(13) . . . . ?
O201 C211 C216 C210 -9.5(14) . . . . ?
C212 C211 C216 C210 169.3(8) . . . . ?
C214 C215 C216 C211 0.4(13) . . . . ?
C214 C215 C216 C210 -173.9(8) . . . . ?
C252 C210 C216 C211 128.9(10) . . . . ?
C252 C210 C216 C215 -57.1(12) . . . . ?
C213 C214 S201 O213 -27.9(9) . . . . ?
C215 C214 S201 O213 158.5(8) . . . . ?
C213 C214 S201 O212 -149.5(8) . . . . ?
C215 C214 S201 O212 36.9(8) . . . . ?
C213 C214 S201 O211 91.7(8) . . . . ?
C215 C214 S201 O211 -81.9(8) . . . . ?
O213 S201 O211 Gd1 -113.5(10) . . . . ?
O212 S201 O211 Gd1 15.0(12) . . . . ?
C214 S201 O211 Gd1 130.4(9) . . . . ?
O212 S201 O213 Na2 -143.7(5) . . . . ?
O211 S201 O213 Na2 -16.0(7) . . . . ?
C214 S201 O213 Na2 99.0(5) . . . . ?
C213 C212 C220 C226 79.1(13) . . . . ?
C211 C212 C220 C226 -104.4(12) . . . . ?
O202 C221 C222 C223 177.8(9) . . . . ?
C226 C221 C222 C223 -1.0(15) . . . . ?
O202 C221 C222 C230 -0.6(13) . . . . ?
C226 C221 C222 C230 -179.4(9) . . . . ?
C221 C222 C223 C224 0.8(16) . . . . ?
C230 C222 C223 C224 179.1(10) . . . . ?
C222 C223 C224 C225 -0.2(17) . . . . ?
C222 C223 C224 S202 -173.1(8) . . . . ?
C223 C224 C225 C226 -0.2(16) . . . . ?
S202 C224 C225 C226 172.8(8) . . . . ?
C224 C225 C226 C221 0.0(16) . . . . ?
C224 C225 C226 C220 -176.6(10) . . . . ?
O202 C221 C226 C225 -178.1(10) . . . . ?
C222 C221 C226 C225 0.6(15) . . . . ?
O202 C221 C226 C220 -1.6(16) . . . . ?
C222 C221 C226 C220 177.1(10) . . . . ?
C212 C220 C226 C225 -119.2(11) . . . . ?
C212 C220 C226 C221 64.3(14) . . . . ?
C223 C224 S202 O221 179.2(10) . . . . ?
C225 C224 S202 O221 6.2(11) . . . . ?
C223 C224 S202 O225 -34.4(11) . . . . ?
C225 C224 S202 O225 152.6(10) . . . . ?
C223 C224 S202 O226 88.3(11) . . . . ?
C225 C224 S202 O226 -84.7(11) . . . . ?
C223 C224 S202 O222 -58.6(11) . . . . ?
C225 C224 S202 O222 128.5(10) . . . . ?
C223 C224 S202 O224 -153.0(10) . . . . ?
C225 C224 S202 O224 34.0(11) . . . . ?
C223 C224 S202 O223 59.9(11) . . . . ?
C225 C224 S202 O223 -113.0(10) . . . . ?
O221 S202 O222 Na5 149(2) . . . . ?
O223 S202 O222 Na5 -84(2) . . . . ?
C224 S202 O222 Na5 30(2) . . . . ?
O221 S202 O223 Na4 75.0(13) . . . 2_566 ?
O222 S202 O223 Na4 -52.5(14) . . . 2_566 ?
C224 S202 O223 Na4 -168.3(11) . . . 2_566 ?
O226 S202 O225 Na5 -152.2(17) . . . . ?
O224 S202 O225 Na5 81.1(19) . . . . ?
C224 S202 O225 Na5 -33.7(19) . . . . ?
C223 C222 C230 C236 93.4(12) . . . . ?
C221 C222 C230 C236 -88.2(11) . . . . ?
O203 C231 C232 C233 -177.8(9) . . . . ?
C236 C231 C232 C233 0.3(16) . . . . ?
O203 C231 C232 C240 3.7(14) . . . . ?
C236 C231 C232 C240 -178.1(9) . . . . ?
C231 C232 C233 C234 0.8(16) . . . . ?
C240 C232 C233 C234 179.3(9) . . . . ?
C232 C233 C234 C235 -1.3(15) . . . . ?
C232 C233 C234 S203 -177.9(8) . . . . ?
C233 C234 C235 C236 0.6(16) . . . . ?
S203 C234 C235 C236 177.2(8) . . . . ?
C234 C235 C236 C231 0.6(16) . . . . ?
C234 C235 C236 C230 -177.4(9) . . . . ?
O203 C231 C236 C235 177.0(9) . . . . ?
C232 C231 C236 C235 -1.0(15) . . . . ?
O203 C231 C236 C230 -5.1(16) . . . . ?
C232 C231 C236 C230 176.9(10) . . . . ?
C222 C230 C236 C235 -52.5(13) . . . . ?
C222 C230 C236 C231 129.6(11) . . . . ?
C235 C234 S203 O232 140.7(10) . . . . ?
C233 C234 S203 O232 -42.7(10) . . . . ?
C235 C234 S203 O236 -77.0(10) . . . . ?
C233 C234 S203 O236 99.7(10) . . . . ?
C235 C234 S203 O234 44.4(10) . . . . ?
C233 C234 S203 O234 -138.9(10) . . . . ?
C235 C234 S203 O231 19.0(10) . . . . ?
C233 C234 S203 O231 -164.3(9) . . . . ?
C235 C234 S203 O235 163.2(9) . . . . ?
C233 C234 S203 O235 -20.2(10) . . . . ?
C235 C234 S203 O233 -99.7(10) . . . . ?
C233 C234 S203 O233 76.9(10) . . . . ?
O232 S203 O231 Na5 161.1(15) . . . . ?
O233 S203 O231 Na5 33.0(18) . . . . ?
C234 S203 O231 Na5 -82.0(16) . . . . ?
O236 S203 O235 Na2 67.1(10) . . . 1_455 ?
O234 S203 O235 Na2 -62.1(10) . . . 1_455 ?
C234 S203 O235 Na2 -177.0(7) . . . 1_455 ?
C233 C232 C240 C246 82.2(12) . . . . ?
C231 C232 C240 C246 -99.4(11) . . . . ?
Na1 O204 C241 C242 83(2) . . . . ?
Na1 O204 C241 C246 -98(2) . . . . ?
O204 C241 C242 C243 -173.0(8) . . . . ?
C246 C241 C242 C243 7.8(14) . . . . ?
O204 C241 C242 C250 8.3(13) . . . . ?
C246 C241 C242 C250 -170.9(9) . . . . ?
C241 C242 C243 C244 -3.6(14) . . . . ?
C250 C242 C243 C244 175.1(9) . . . . ?
C242 C243 C244 C245 -1.6(14) . . . . ?
C242 C243 C244 S204 -178.2(7) . . . . ?
C243 C244 C245 C246 2.8(15) . . . . ?
S204 C244 C245 C246 179.6(8) . . . . ?
C244 C245 C246 C241 1.1(15) . . . . ?
C244 C245 C246 C240 -178.1(9) . . . . ?
O204 C241 C246 C245 174.3(9) . . . . ?
C242 C241 C246 C245 -6.5(14) . . . . ?
O204 C241 C246 C240 -6.4(15) . . . . ?
C242 C241 C246 C240 172.7(9) . . . . ?
C232 C240 C246 C245 -85.4(11) . . . . ?
C232 C240 C246 C241 95.4(11) . . . . ?
C243 C244 S204 O241 -14.8(9) . . . . ?
C245 C244 S204 O241 168.5(7) . . . . ?
C243 C244 S204 O242 106.3(8) . . . . ?
C245 C244 S204 O242 -70.4(8) . . . . ?
C243 C244 S204 O243 -135.0(8) . . . . ?
C245 C244 S204 O243 48.3(8) . . . . ?
O241 S204 O243 Gd1 45.0(9) . . . 1_455 ?
O242 S204 O243 Gd1 -83.5(8) . . . 1_455 ?
C244 S204 O243 Gd1 161.1(7) . . . 1_455 ?
C241 C242 C250 C256 -111.2(11) . . . . ?
C243 C242 C250 C256 70.1(13) . . . . ?
O205 C251 C252 C253 -179.7(8) . . . . ?
C256 C251 C252 C253 -0.5(13) . . . . ?
O205 C251 C252 C210 7.6(12) . . . . ?
C256 C251 C252 C210 -173.3(9) . . . . ?
C216 C210 C252 C253 110.6(10) . . . . ?
C216 C210 C252 C251 -76.8(12) . . . . ?
C251 C252 C253 C254 -0.5(13) . . . . ?
C210 C252 C253 C254 172.2(8) . . . . ?
C252 C253 C254 C255 0.6(13) . . . . ?
C252 C253 C254 S205 -173.8(7) . . . . ?
C253 C254 C255 C256 0.3(13) . . . . ?
S205 C254 C255 C256 174.6(7) . . . . ?
O205 C251 C256 C255 -179.5(9) . . . . ?
C252 C251 C256 C255 1.4(14) . . . . ?
O205 C251 C256 C250 -3.9(15) . . . . ?
C252 C251 C256 C250 177.0(8) . . . . ?
C254 C255 C256 C251 -1.3(14) . . . . ?
C254 C255 C256 C250 -176.9(8) . . . . ?
C242 C250 C256 C251 75.1(13) . . . . ?
C242 C250 C256 C255 -109.3(11) . . . . ?
C255 C254 S205 O252 98.1(8) . . . . ?
C253 C254 S205 O252 -87.5(8) . . . . ?
C255 C254 S205 O251 -22.5(8) . . . . ?
C253 C254 S205 O251 151.9(7) . . . . ?
C255 C254 S205 O253 -141.8(7) . . . . ?
C253 C254 S205 O253 32.6(8) . . . . ?
O252 S205 O251 Na3 93.0(7) . . . 1_545 ?
O253 S205 O251 Na3 -34.3(8) . . . 1_545 ?
C254 S205 O251 Na3 -149.6(5) . . . 1_545 ?
O301 C311 C312 C313 -177.3(9) . . . . ?
C316 C311 C312 C313 6.1(15) . . . . ?
O301 C311 C312 C320 9.7(15) . . . . ?
C316 C311 C312 C320 -166.9(10) . . . . ?
C311 C312 C313 C314 0.1(15) . . . . ?
C320 C312 C313 C314 173.3(10) . . . . ?
C312 C313 C314 C315 -5.5(16) . . . . ?
C312 C313 C314 S301 -179.5(8) . . . . ?
C313 C314 C315 C316 4.8(16) . . . . ?
S301 C314 C315 C316 178.9(8) . . . . ?
C312 C311 C316 C315 -6.7(15) . . . . ?
O301 C311 C316 C315 176.3(9) . . . . ?
C312 C311 C316 C310 167.9(10) . . . . ?
O301 C311 C316 C310 -9.0(13) . . . . ?
C314 C315 C316 C311 1.1(14) . . . . ?
C314 C315 C316 C310 -173.6(9) . . . . ?
C352 C310 C316 C311 111.4(12) . . . . ?
C352 C310 C316 C315 -74.2(14) . . . . ?
C315 C314 S301 O315 51.5(17) . . . . ?
C313 C314 S301 O315 -134.3(17) . . . . ?
C315 C314 S301 O314 -112.0(18) . . . . ?
C313 C314 S301 O314 62.2(19) . . . . ?
C315 C314 S301 O311 88.2(10) . . . . ?
C313 C314 S301 O311 -97.6(10) . . . . ?
C315 C314 S301 O316 149.2(17) . . . . ?
C313 C314 S301 O316 -36.6(18) . . . . ?
C315 C314 S301 O312 -149.2(9) . . . . ?
C313 C314 S301 O312 25.0(11) . . . . ?
C315 C314 S301 O313 -31.6(9) . . . . ?
C313 C314 S301 O313 142.6(9) . . . . ?
O311 S301 O312 Gd3 -134.3(9) . . . 1_455 ?
O313 S301 O312 Gd3 -8.9(14) . . . 1_455 ?
C314 S301 O312 Gd3 106.2(11) . . . 1_455 ?
O311 S301 O313 Gd3 130.2(10) . . . 2_556 ?
O312 S301 O313 Gd3 3.8(14) . . . 2_556 ?
C314 S301 O313 Gd3 -112.0(10) . . . 2_556 ?
O315 S301 O314 Gd3 69(9) . . . 1_455 ?
O316 S301 O314 Gd3 -36(8) . . . 1_455 ?
C314 S301 O314 Gd3 -140(8) . . . 1_455 ?
C311 C312 C320 C326 -117.5(14) . . . . ?
C313 C312 C320 C326 69.5(15) . . . . ?
Na4 O302 C321 C326 135.2(11) 2_566 . . . ?
Na4 O302 C321 C322 -43.8(16) 2_566 . . . ?
O302 C321 C322 C323 -179.6(10) . . . . ?
C326 C321 C322 C323 1.4(16) . . . . ?
O302 C321 C322 C330 0.9(16) . . . . ?
C326 C321 C322 C330 -178.1(10) . . . . ?
C321 C322 C323 C324 4.9(19) . . . . ?
C330 C322 C323 C324 -175.5(12) . . . . ?
C322 C323 C324 C325 -10(2) . . . . ?
C322 C323 C324 S302 177.4(10) . . . . ?
C323 C324 C325 C326 9(2) . . . . ?
S302 C324 C325 C326 -179.0(9) . . . . ?
O302 C321 C326 C325 178.6(11) . . . . ?
C322 C321 C326 C325 -2.4(16) . . . . ?
O302 C321 C326 C320 -5.6(15) . . . . ?
C322 C321 C326 C320 173.4(10) . . . . ?
C324 C325 C326 C321 -2.5(18) . . . . ?
C324 C325 C326 C320 -178.1(11) . . . . ?
C312 C320 C326 C321 75.1(16) . . . . ?
C312 C320 C326 C325 -109.3(14) . . . . ?
C323 C324 S302 O321 -170.0(12) . . . . ?
C325 C324 S302 O321 17.6(13) . . . . ?
C323 C324 S302 O326 13.3(15) . . . . ?
C325 C324 S302 O326 -159.1(15) . . . . ?
C323 C324 S302 O323 67.9(13) . . . . ?
C325 C324 S302 O323 -104.6(12) . . . . ?
C323 C324 S302 O325 -107.9(15) . . . . ?
C325 C324 S302 O325 79.6(15) . . . . ?
C323 C324 S302 O324 133.7(15) . . . . ?
C325 C324 S302 O324 -38.7(15) . . . . ?
C323 C324 S302 O322 -50.3(13) . . . . ?
C325 C324 S302 O322 137.3(12) . . . . ?
O323 S302 O321 Na4 26.0(12) . . . . ?
O322 S302 O321 Na4 152.0(8) . . . . ?
C324 S302 O321 Na4 -91.7(8) . . . . ?
C323 C322 C330 C336 94.1(15) . . . . ?
C321 C322 C330 C336 -86.3(15) . . . . ?
Na4 O303 C331 C336 -34(2) 2_566 . . . ?
Na4 O303 C331 C332 147.6(18) 2_566 . . . ?
O303 C331 C332 C333 -178.3(11) . . . . ?
C336 C331 C332 C333 3.1(18) . . . . ?
O303 C331 C332 C340 2.3(19) . . . . ?
C336 C331 C332 C340 -176.3(12) . . . . ?
C331 C332 C333 C334 -0.8(18) . . . . ?
C340 C332 C333 C334 178.6(11) . . . . ?
C332 C333 C334 C335 -1.1(17) . . . . ?
C332 C333 C334 S303 -175.5(9) . . . . ?
C333 C334 C335 C336 1.0(17) . . . . ?
S303 C334 C335 C336 175.3(8) . . . . ?
O303 C331 C336 C335 178.1(11) . . . . ?
C332 C331 C336 C335 -3.3(18) . . . . ?
O303 C331 C336 C330 -2.4(17) . . . . ?
C332 C331 C336 C330 176.2(11) . . . . ?
C334 C335 C336 C331 1.2(17) . . . . ?
C334 C335 C336 C330 -178.3(10) . . . . ?
C322 C330 C336 C331 119.8(14) . . . . ?
C322 C330 C336 C335 -60.8(16) . . . . ?
C335 C334 S303 O331 161.1(11) . . . . ?
C333 C334 S303 O331 -24.5(11) . . . . ?
C335 C334 S303 O336 20.8(12) . . . . ?
C333 C334 S303 O336 -164.8(11) . . . . ?
C335 C334 S303 O333 41.1(11) . . . . ?
C333 C334 S303 O333 -144.5(11) . . . . ?
C335 C334 S303 O335 -99.7(11) . . . . ?
C333 C334 S303 O335 74.7(11) . . . . ?
C335 C334 S303 O332 -78.1(11) . . . . ?
C333 C334 S303 O332 96.3(11) . . . . ?
C335 C334 S303 O334 141.5(11) . . . . ?
C333 C334 S303 O334 -44.1(12) . . . . ?
O333 S303 O331 Gd3 -6.9(14) . . . . ?
O332 S303 O331 Gd3 120.4(10) . . . . ?
C334 S303 O331 Gd3 -123.0(10) . . . . ?
O336 S303 O334 Gd3 -33(2) . . . . ?
O335 S303 O334 Gd3 93(2) . . . . ?
C334 S303 O334 Gd3 -151(2) . . . . ?
C333 C332 C340 C346 86.3(15) . . . . ?
C331 C332 C340 C346 -94.3(16) . . . . ?
C346 C341 C342 C343 3.1(16) . . . . ?
O304 C341 C342 C343 -178.3(10) . . . . ?
C346 C341 C342 C350 -173.9(10) . . . . ?
O304 C341 C342 C350 4.8(16) . . . . ?
C341 C342 C343 C344 -1.2(16) . . . . ?
C350 C342 C343 C344 175.8(10) . . . . ?
C342 C343 C344 C345 -1.4(16) . . . . ?
C342 C343 C344 S304 -174.1(8) . . . . ?
C343 C344 C345 C346 2.2(17) . . . . ?
S304 C344 C345 C346 174.9(8) . . . . ?
O304 C341 C346 C345 178.9(10) . . . . ?
C342 C341 C346 C345 -2.3(16) . . . . ?
O304 C341 C346 C340 -4.1(16) . . . . ?
C342 C341 C346 C340 174.6(11) . . . . ?
C344 C345 C346 C341 -0.3(17) . . . . ?
C344 C345 C346 C340 -177.2(11) . . . . ?
C332 C340 C346 C341 96.5(14) . . . . ?
C332 C340 C346 C345 -86.6(14) . . . . ?
C345 C344 S304 O341 35.3(10) . . . . ?
C343 C344 S304 O341 -151.9(9) . . . . ?
C345 C344 S304 O342 157.9(9) . . . . ?
C343 C344 S304 O342 -29.3(10) . . . . ?
C345 C344 S304 O343 -83.2(10) . . . . ?
C343 C344 S304 O343 89.6(10) . . . . ?
O342 S304 O341 Gd3 21.4(14) . . . 2_656 ?
O343 S304 O341 Gd3 -105.7(10) . . . 2_656 ?
C344 S304 O341 Gd3 139.5(10) . . . 2_656 ?
C343 C342 C350 C356 57.3(14) . . . . ?
C341 C342 C350 C356 -125.8(11) . . . . ?
O305 C351 C352 C353 178.5(10) . . . . ?
C356 C351 C352 C353 2.3(15) . . . . ?
O305 C351 C352 C310 0.9(16) . . . . ?
C356 C351 C352 C310 -175.3(10) . . . . ?
C316 C310 C352 C353 115.1(12) . . . . ?
C316 C310 C352 C351 -67.4(15) . . . . ?
C351 C352 C353 C354 -1.3(16) . . . . ?
C310 C352 C353 C354 176.3(10) . . . . ?
C352 C353 C354 C355 -0.1(16) . . . . ?
C352 C353 C354 S305 -171.6(8) . . . . ?
C353 C354 C355 C356 0.6(15) . . . . ?
S305 C354 C355 C356 172.2(8) . . . . ?
C354 C355 C356 C351 0.3(16) . . . . ?
C354 C355 C356 C350 -177.7(10) . . . . ?
O305 C351 C356 C355 -178.2(9) . . . . ?
C352 C351 C356 C355 -1.8(15) . . . . ?
O305 C351 C356 C350 -0.1(14) . . . . ?
C352 C351 C356 C350 176.3(9) . . . . ?
C342 C350 C356 C355 -97.0(13) . . . . ?
C342 C350 C356 C351 85.0(13) . . . . ?
C355 C354 S305 O355 15.0(11) . . . . ?
C353 C354 S305 O355 -173.6(10) . . . . ?
C355 C354 S305 O353 159.3(10) . . . . ?
C353 C354 S305 O353 -29.2(11) . . . . ?
C355 C354 S305 O351 -77.7(10) . . . . ?
C353 C354 S305 O351 93.8(10) . . . . ?
C355 C354 S305 O356 136.7(10) . . . . ?
C353 C354 S305 O356 -51.9(10) . . . . ?
C355 C354 S305 O354 -105.9(10) . . . . ?
C353 C354 S305 O354 65.5(10) . . . . ?
C355 C354 S305 O352 39.7(10) . . . . ?
C353 C354 S305 O352 -148.9(10) . . . . ?
O353 S305 O351 Na1 -109.5(10) . . . . ?
O352 S305 O351 Na1 18.1(12) . . . . ?
C354 S305 O351 Na1 131.8(9) . . . . ?
C13 N11 C12 N12 -0.2(16) . . . . ?
C11 N11 C12 N12 -177.6(12) . . . . ?
N11 C12 N12 C14 2.2(17) . . . . ?
N11 C12 N12 C15 -175.5(13) . . . . ?
C12 N11 C13 C14 -2.0(15) . . . . ?
C11 N11 C13 C14 175.6(11) . . . . ?
N11 C13 C14 N12 3.2(15) . . . . ?
C12 N12 C14 C13 -3.3(16) . . . . ?
C15 N12 C14 C13 174.2(15) . . . . ?
C12 N12 C15 C16 -121.8(17) . . . . ?
C14 N12 C15 C16 61(2) . . . . ?
N12 C15 C16 C17 177.3(13) . . . . ?
C15 C16 C17 C18 -82(3) . . . . ?
C16 C17 C18 C19 -174(3) . . . . ?
C17 C18 C19 C20 171(4) . . . . ?
C23 N21 C22 N22 -1.1(16) . . . . ?
C21 N21 C22 N22 177.0(14) . . . . ?
N21 C22 N22 C24 -0.3(16) . . . . ?
N21 C22 N22 C25 175.5(11) . . . . ?
C22 N21 C23 C24 2.2(16) . . . . ?
C21 N21 C23 C24 -176.1(14) . . . . ?
N21 C23 C24 N22 -2.4(16) . . . . ?
C22 N22 C24 C23 1.7(16) . . . . ?
C25 N22 C24 C23 -173.6(13) . . . . ?
C22 N22 C25 C26 130.7(14) . . . . ?
C24 N22 C25 C26 -54(2) . . . . ?
N22 C25 C26 C27 -179.2(11) . . . . ?
C25 C26 C27 C28 72(2) . . . . ?
C26 C27 C28 C29 170(2) . . . . ?
C27 C28 C29 C30 -157(3) . . . . ?
C33 N31 C32 N32 2.6(19) . . . . ?
C31 N31 C32 N32 -167.0(16) . . . . ?
N31 C32 N32 C34 1(2) . . . . ?
N31 C32 N32 C35 -170.7(16) . . . . ?
C32 N31 C33 C34 -4.9(17) . . . . ?
C31 N31 C33 C34 165.5(14) . . . . ?
N31 C33 C34 N32 5.1(17) . . . . ?
C32 N32 C34 C33 -3.5(19) . . . . ?
C35 N32 C34 C33 165(2) . . . . ?
C32 N32 C35 C36 -128(2) . . . . ?
C34 N32 C35 C36 63(3) . . . . ?
N32 C35 C36 C37 178.9(16) . . . . ?
C35 C36 C37 C38 -88(4) . . . . ?
C36 C37 C38 C39 -171(3) . . . . ?
C37 C38 C39 C40 167(4) . . . . ?
C44 N41 C42 N42 0.0 . . . . ?
C41 N41 C42 N42 -179.94(14) . . . . ?
N41 C42 N42 C43 0.0 . . . . ?
N41 C42 N42 C45 -179.7(4) . . . . ?
C42 N42 C43 C44 0.0 . . . . ?
C45 N42 C43 C44 179.7(4) . . . . ?
N42 C43 C44 N41 0.0 . . . . ?
C42 N41 C44 C43 0.0 . . . . ?
C41 N41 C44 C43 179.94(15) . . . . ?
C43 N42 C45 C46 96.1(15) . . . . ?
C42 N42 C45 C46 -84.3(15) . . . . ?
N42 C45 C46 C47 91(3) . . . . ?
C45 C46 C47 C48 167(3) . . . . ?
C46 C47 C48 C49 -177(4) . . . . ?
C47 C48 C49 C50 -165(3) . . . . ?
C54 N51 C52 N52 0.0 . . . . ?
C51 N51 C52 N52 179.95(12) . . . . ?
N51 C52 N52 C53 0.0 . . . . ?
N51 C52 N52 C55 179.8(3) . . . . ?
C52 N52 C53 C54 0.0 . . . . ?
C55 N52 C53 C54 -179.8(4) . . . . ?
C52 N51 C54 C53 0.0 . . . . ?
C51 N51 C54 C53 -179.96(12) . . . . ?
N52 C53 C54 N51 0.0 . . . . ?
C53 N52 C55 C56 53.2(19) . . . . ?
C52 N52 C55 C56 -126.5(19) . . . . ?
N52 C55 C56 C57 76(3) . . . . ?
C55 C56 C57 C58 161(4) . . . . ?
C56 C57 C58 C59 -176(4) . . . . ?
C57 C58 C59 C60 -172(4) . . . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.443 0.606 0.343 143 21 ' '
2 0.500 1.000 1.000 133 17 ' '
3 0.557 0.394 0.657 145 21 ' '
4 0.382 0.168 0.052 7 2 ' '
5 0.618 0.832 0.948 7 2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         4.306
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.164

