# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mxm264la
_database_code_depnum_ccdc_archive 'CCDC 1876758'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-06 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         
'2(C106 H75 Eu O11 S2), C2 H6 O S, 1.5(C2 H6 O, H2 O)'
_chemical_formula_sum            'C217 H168 Eu2 O26 S5'
_chemical_formula_weight         3655.72

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'
Eu Eu -8.9294 11.1857 '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                   13.2024(3)
_cell_length_b                   17.3493(4)
_cell_length_c                   20.7471(5)
_cell_angle_alpha                89.687(2)
_cell_angle_beta                 75.677(2)
_cell_angle_gamma                85.672(2)
_cell_volume                     4590.90(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21202
_cell_measurement_theta_min      2.545
_cell_measurement_theta_max      67.129
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136807
_diffrn_orient_matrix_UB_12      0.0012227
_diffrn_orient_matrix_UB_13      0.0759236
_diffrn_orient_matrix_UB_21      -0.0451932
_diffrn_orient_matrix_UB_22      0.0847899
_diffrn_orient_matrix_UB_23      0.0032082
_diffrn_orient_matrix_UB_31      -0.1111730
_diffrn_orient_matrix_UB_32      -0.0272166
_diffrn_orient_matrix_UB_33      0.0099771

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.933
_shelx_estimated_absorpt_T_min   0.308
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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)
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 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            46811
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         67.354
_diffrn_reflns_theta_full        67.354
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             16278
_reflns_number_gt                14765
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)+(0.0765P)²+0.7650P] 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         16278
_refine_ls_number_parameters     1444
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.004
_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
Eu1 Eu 0.48434(2) 0.74608(2) 0.35857(2) 0.02728(7) Uani 1 1 d . . . . .
C10 C 0.4664(3) 0.52652(18) 0.33530(15) 0.0352(6) Uani 1 1 d . . . . .
O11 O 0.37346(16) 0.63941(12) 0.38943(11) 0.0374(5) Uani 1 1 d . . . . .
C11 C 0.3923(2) 0.56753(18) 0.38867(16) 0.0333(6) Uani 1 1 d . . . . .
O12 O 0.3709(2) 0.41534(14) 0.33931(13) 0.0491(6) Uani 1 1 d . . . . .
C12 C 0.4561(3) 0.44453(19) 0.32384(16) 0.0402(7) Uani 1 1 d . . . . .
O13 O 0.57494(16) 0.63062(12) 0.30942(11) 0.0355(5) Uani 1 1 d . . . . .
C13 C 0.5450(3) 0.56831(19) 0.29255(16) 0.0377(7) Uani 1 1 d . . . . .
C110 C 0.2347(3) 0.55050(19) 0.48011(17) 0.0377(7) Uani 1 1 d . . . . .
H110 H 0.1984 0.5897 0.4605 0.045 Uiso 1 1 calc R U . . .
C111 C 0.3357(2) 0.52676(18) 0.44891(15) 0.0335(6) Uani 1 1 d . . . . .
C112 C 0.3908(2) 0.46842(18) 0.47873(16) 0.0346(6) Uani 1 1 d . . . . .
H112 H 0.4604 0.4504 0.4565 0.041 Uiso 1 1 calc R U . . .
C113 C 0.3447(2) 0.43841(19) 0.53848(16) 0.0366(7) Uani 1 1 d . . . . .
H113 H 0.3834 0.4011 0.5584 0.044 Uiso 1 1 calc R U . . .
C114 C 0.2403(2) 0.46201(19) 0.57132(16) 0.0369(7) Uani 1 1 d . . . . .
C115 C 0.1826(3) 0.51807(19) 0.54101(17) 0.0395(7) Uani 1 1 d . . . . .
C116 C 0.0768(3) 0.5396(2) 0.5732(2) 0.0496(9) Uani 1 1 d . . . . .
H116 H 0.0377 0.5766 0.5532 0.060 Uiso 1 1 calc R U . . .
C117 C 0.0299(3) 0.5080(2) 0.6327(2) 0.0539(10) Uani 1 1 d . . . . .
H117 H -0.0414 0.5230 0.6535 0.065 Uiso 1 1 calc R U . . .
C118 C 0.0876(3) 0.4530(2) 0.66317(19) 0.0496(9) Uani 1 1 d . . . . .
H118 H 0.0546 0.4312 0.7045 0.060 Uiso 1 1 calc R U . . .
C119 C 0.1898(3) 0.4313(2) 0.63368(18) 0.0433(8) Uani 1 1 d . . . . .
H119 H 0.2279 0.3951 0.6551 0.052 Uiso 1 1 calc R U . . .
C120 C 0.6452(3) 0.39933(19) 0.31086(16) 0.0402(7) Uani 1 1 d . . . . .
H120 H 0.6521 0.4427 0.3367 0.048 Uiso 1 1 calc R U . . .
C121 C 0.5523(3) 0.39154(19) 0.29492(16) 0.0408(7) Uani 1 1 d . . . . .
C122 C 0.5422(4) 0.3279(2) 0.25442(19) 0.0538(10) Uani 1 1 d . . . . .
H122 H 0.4776 0.3225 0.2430 0.065 Uiso 1 1 calc R U . . .
C123 C 0.6248(4) 0.2747(2) 0.2320(2) 0.0628(12) Uani 1 1 d . . . . .
H123 H 0.6177 0.2337 0.2036 0.075 Uiso 1 1 calc R U . . .
C124 C 0.7202(4) 0.2794(2) 0.24984(19) 0.0589(11) Uani 1 1 d . . . . .
C125 C 0.7321(3) 0.3438(2) 0.28958(17) 0.0473(8) Uani 1 1 d . . . . .
C126 C 0.8269(3) 0.3498(2) 0.3082(2) 0.0569(10) Uani 1 1 d . . . . .
H126 H 0.8354 0.3935 0.3331 0.068 Uiso 1 1 calc R U . . .
C127 C 0.9072(4) 0.2928(3) 0.2905(3) 0.0686(13) Uani 1 1 d . . . . .
H127 H 0.9700 0.2965 0.3044 0.082 Uiso 1 1 calc R U . . .
C128 C 0.8966(4) 0.2293(3) 0.2521(3) 0.0804(16) Uani 1 1 d . . . . .
H128 H 0.9524 0.1901 0.2399 0.096 Uiso 1 1 calc R U . . .
C129 C 0.8061(5) 0.2232(3) 0.2319(2) 0.0780(15) Uani 1 1 d . . . . .
H129 H 0.8009 0.1802 0.2051 0.094 Uiso 1 1 calc R U . . .
C100 C 0.6706(9) 0.5456(4) 0.1862(4) 0.0457(17) Uani 0.5 1 d . U P A 2
H100 H 0.7193 0.5673 0.2064 0.055 Uiso 0.5 1 calc R U P A 2
C101 C 0.5705(10) 0.5380(6) 0.2200(6) 0.038(2) Uani 0.5 1 d . U P A 2
C102 C 0.4983(9) 0.5073(4) 0.1904(4) 0.0429(16) Uani 0.5 1 d . U P A 2
H102 H 0.4281 0.5040 0.2155 0.051 Uiso 0.5 1 calc R U P A 2
C103 C 0.5271(8) 0.4817(5) 0.1258(4) 0.0540(19) Uani 0.5 1 d . U P A 2
H103 H 0.4778 0.4605 0.1059 0.065 Uiso 0.5 1 calc R U P A 2
C104 C 0.6294(12) 0.4871(7) 0.0903(6) 0.055(4) Uani 0.5 1 d . U P A 2
C105 C 0.7005(12) 0.5186(8) 0.1165(7) 0.060(4) Uani 0.5 1 d . U P A 2
C106 C 0.8039(9) 0.5264(8) 0.0791(6) 0.087(3) Uani 0.5 1 d . U P A 2
H106 H 0.8540 0.5493 0.0973 0.104 Uiso 0.5 1 calc R U P A 2
C107 C 0.8280(13) 0.4989(10) 0.0143(7) 0.098(4) Uani 0.5 1 d . U P A 2
H107 H 0.8968 0.5033 -0.0126 0.118 Uiso 0.5 1 calc R U P A 2
C108 C 0.7580(12) 0.4660(10) -0.0126(8) 0.080(4) Uani 0.5 1 d . U P A 2
H108 H 0.7813 0.4479 -0.0574 0.095 Uiso 0.5 1 calc R U P A 2
C109 C 0.6603(11) 0.4572(6) 0.0184(6) 0.068(2) Uani 0.5 1 d . U P A 2
H109 H 0.6129 0.4342 -0.0021 0.081 Uiso 0.5 1 calc R U P A 2
C130 C 0.5588(6) 0.5160(4) 0.1818(4) 0.0272(13) Uani 0.5 1 d . U P A 1
H130 H 0.4860 0.5097 0.1977 0.033 Uiso 0.5 1 calc R U P A 1
C131 C 0.6111(8) 0.5435(6) 0.2253(5) 0.027(2) Uani 0.5 1 d . U P A 1
C132 C 0.7211(6) 0.5552(4) 0.2019(3) 0.0354(14) Uani 0.5 1 d . U P A 1
H132 H 0.7585 0.5758 0.2306 0.042 Uiso 0.5 1 calc R U P A 1
C133 C 0.7701(5) 0.5359(5) 0.1375(4) 0.0459(16) Uani 0.5 1 d . U P A 1
H133 H 0.8430 0.5422 0.1227 0.055 Uiso 0.5 1 calc R U P A 1
C134 C 0.7175(8) 0.5067(6) 0.0908(6) 0.042(2) Uani 0.5 1 d . U P A 1
C135 C 0.6064(8) 0.4967(6) 0.1157(5) 0.034(2) Uani 0.5 1 d . U P A 1
C136 C 0.5517(6) 0.4699(4) 0.0700(3) 0.0420(15) Uani 0.5 1 d . U P A 1
H136 H 0.4789 0.4635 0.0853 0.050 Uiso 0.5 1 calc R U P A 1
C137 C 0.6006(9) 0.4532(5) 0.0051(4) 0.054(2) Uani 0.5 1 d . U P A 1
H137 H 0.5620 0.4340 -0.0237 0.065 Uiso 0.5 1 calc R U P A 1
C138 C 0.7076(12) 0.4641(7) -0.0196(6) 0.059(3) Uani 0.5 1 d . U P A 1
H138 H 0.7416 0.4543 -0.0651 0.071 Uiso 0.5 1 calc R U P A 1
C139 C 0.7629(8) 0.4901(6) 0.0252(5) 0.056(2) Uani 0.5 1 d . U P A 1
H139 H 0.8356 0.4964 0.0089 0.067 Uiso 0.5 1 calc R U P A 1
C20 C 0.2430(2) 0.75226(18) 0.28890(16) 0.0339(6) Uani 1 1 d . . . . .
O21 O 0.31098(15) 0.79901(12) 0.37524(10) 0.0328(4) Uani 1 1 d . . . . .
C21 C 0.2347(2) 0.77577(18) 0.35556(16) 0.0348(7) Uani 1 1 d . . . . .
O22 O 0.07396(17) 0.79518(16) 0.27493(13) 0.0469(6) Uani 1 1 d . . . . .
C22 C 0.1454(2) 0.7438(2) 0.26613(17) 0.0396(7) Uani 1 1 d . . . . .
O23 O 0.42678(16) 0.72661(13) 0.26162(10) 0.0346(5) Uani 1 1 d . . . . .
C23 C 0.3432(2) 0.73782(18) 0.24307(15) 0.0321(6) Uani 1 1 d . . . . .
C200 C 0.1114(10) 0.8098(8) 0.4590(8) 0.054(3) Uani 0.5 1 d . U P B 2
H200 H 0.1538 0.8515 0.4599 0.065 Uiso 0.5 1 calc R U P B 2
C201 C 0.1313(17) 0.7600(10) 0.4056(10) 0.046(5) Uani 0.5 1 d . U P B 2
C202 C 0.0714(11) 0.7016(9) 0.4059(7) 0.048(3) Uani 0.5 1 d . U P B 2
H202 H 0.0871 0.6687 0.3677 0.058 Uiso 0.5 1 calc R U P B 2
C203 C -0.0125(9) 0.6851(10) 0.4582(7) 0.076(3) Uani 0.5 1 d . U P B 2
H203 H -0.0517 0.6416 0.4572 0.091 Uiso 0.5 1 calc R U P B 2
C204 C -0.0344(8) 0.7343(11) 0.5099(8) 0.069(3) Uani 0.5 1 d . U P B 2
C205 C 0.0177(13) 0.7954(10) 0.5175(5) 0.065(3) Uani 0.5 1 d . U P B 2
C206 C -0.0040(10) 0.8378(8) 0.5721(7) 0.093(3) Uani 0.5 1 d . U P B 2
H206 H 0.0381 0.8784 0.5768 0.112 Uiso 0.5 1 calc R U P B 2
C207 C -0.0911(11) 0.8215(9) 0.6233(7) 0.100(4) Uani 0.5 1 d . U P B 2
H207 H -0.1115 0.8508 0.6635 0.120 Uiso 0.5 1 calc R U P B 2
C208 C -0.1424(12) 0.7632(9) 0.6121(8) 0.083(4) Uani 0.5 1 d . U P B 2
H208 H -0.2029 0.7584 0.6474 0.100 Uiso 0.5 1 calc R U P B 2
C209 C -0.1353(12) 0.7107(9) 0.5676(7) 0.090(4) Uani 0.5 1 d . U P B 2
H209 H -0.1778 0.6688 0.5681 0.108 Uiso 0.5 1 calc R U P B 2
C210 C 0.0681(8) 0.7222(5) 0.4241(5) 0.0206(19) Uani 0.5 1 d . U P B 1
H210 H 0.0771 0.6828 0.3911 0.025 Uiso 0.5 1 calc R U P B 1
C211 C 0.1384(11) 0.7800(7) 0.4132(7) 0.019(2) Uani 0.5 1 d . U P B 1
C212 C 0.1249(7) 0.8378(5) 0.4639(5) 0.0249(18) Uani 0.5 1 d . U P B 1
H212 H 0.1720 0.8775 0.4587 0.030 Uiso 0.5 1 calc R U P B 1
C213 C 0.0452(4) 0.8363(4) 0.5194(3) 0.0222(13) Uani 0.5 1 d . U P B 1
H213 H 0.0376 0.8759 0.5521 0.027 Uiso 0.5 1 calc R U P B 1
C214 C -0.0290(5) 0.7772(4) 0.5313(4) 0.0202(14) Uani 0.5 1 d . U P B 1
C215 C -0.0125(5) 0.7193(4) 0.4792(4) 0.0163(13) Uani 0.5 1 d . U P B 1
C216 C -0.0846(3) 0.6578(3) 0.4893(2) 0.0177(9) Uani 0.5 1 d . U P B 1
H216 H -0.0765 0.6189 0.4560 0.021 Uiso 0.5 1 calc R U P B 1
C217 C -0.1630(4) 0.6558(3) 0.5457(3) 0.0228(10) Uani 0.5 1 d . U P B 1
H217 H -0.2081 0.6148 0.5514 0.027 Uiso 0.5 1 calc R U P B 1
C218 C -0.1794(4) 0.7145(4) 0.5973(3) 0.0293(13) Uani 0.5 1 d . U P B 1
H218 H -0.2338 0.7134 0.6370 0.035 Uiso 0.5 1 calc R U P B 1
C219 C -0.1085(5) 0.7741(4) 0.5848(3) 0.0301(15) Uani 0.5 1 d . U P B 1
H219 H -0.1189 0.8146 0.6170 0.036 Uiso 0.5 1 calc R U P B 1
C220 C 0.1856(3) 0.6017(2) 0.24674(18) 0.0430(8) Uani 1 1 d . . . . .
H220 H 0.2335 0.6029 0.2741 0.052 Uiso 1 1 calc R U . . .
C221 C 0.1356(2) 0.6696(2) 0.23284(18) 0.0424(8) Uani 1 1 d . . . . .
C222 C 0.0676(3) 0.6682(3) 0.1898(2) 0.0505(9) Uani 1 1 d . . . . .
H222 H 0.0336 0.7151 0.1793 0.061 Uiso 1 1 calc R U . . .
C223 C 0.0506(3) 0.6006(3) 0.1633(2) 0.0567(10) Uani 1 1 d . . . . .
H223 H 0.0061 0.6011 0.1337 0.068 Uiso 1 1 calc R U . . .
C224 C 0.0975(3) 0.5294(3) 0.1788(2) 0.0537(9) Uani 1 1 d . . . . .
C225 C 0.1672(3) 0.5296(2) 0.22116(19) 0.0483(8) Uani 1 1 d . . . . .
C226 C 0.2135(3) 0.4588(2) 0.2381(2) 0.0550(9) Uani 1 1 d . . . . .
H226 H 0.2613 0.4588 0.2656 0.066 Uiso 1 1 calc R U . . .
C227 C 0.1901(4) 0.3905(3) 0.2153(3) 0.0662(12) Uani 1 1 d . . . . .
H227 H 0.2207 0.3432 0.2276 0.079 Uiso 1 1 calc R U . . .
C228 C 0.1217(4) 0.3899(3) 0.1741(3) 0.0743(14) Uani 1 1 d . . . . .
H228 H 0.1063 0.3419 0.1583 0.089 Uiso 1 1 calc R U . . .
C229 C 0.0766(4) 0.4568(3) 0.1560(3) 0.0707(13) Uani 1 1 d . . . . .
H229 H 0.0303 0.4550 0.1275 0.085 Uiso 1 1 calc R U . . .
C230 C 0.4486(3) 0.70269(18) 0.13031(15) 0.0353(6) Uani 1 1 d . . . . .
H230 H 0.4966 0.6751 0.1511 0.042 Uiso 1 1 calc R U . . .
C231 C 0.3579(2) 0.73807(18) 0.16916(15) 0.0328(6) Uani 1 1 d . . . . .
C232 C 0.2855(3) 0.7786(2) 0.13740(17) 0.0383(7) Uani 1 1 d . . . . .
H232 H 0.2227 0.8039 0.1637 0.046 Uiso 1 1 calc R U . . .
C233 C 0.3058(3) 0.7812(2) 0.06975(17) 0.0434(8) Uani 1 1 d . . . . .
H233 H 0.2559 0.8074 0.0496 0.052 Uiso 1 1 calc R U . . .
C234 C 0.3997(3) 0.7459(2) 0.02885(18) 0.0449(8) Uani 1 1 d . . . . .
C235 C 0.4728(3) 0.7062(2) 0.06008(17) 0.0424(7) Uani 1 1 d . . . . .
C236 C 0.5691(3) 0.6729(2) 0.01984(18) 0.0512(9) Uani 1 1 d . . . . .
H236 H 0.6183 0.6461 0.0401 0.061 Uiso 1 1 calc R U . . .
C237 C 0.5915(4) 0.6790(3) -0.0481(2) 0.0636(11) Uani 1 1 d . . . . .
H237 H 0.6560 0.6565 -0.0747 0.076 Uiso 1 1 calc R U . . .
C238 C 0.5189(4) 0.7189(3) -0.07838(19) 0.0651(11) Uani 1 1 d . . . . .
H238 H 0.5356 0.7237 -0.1254 0.078 Uiso 1 1 calc R U . . .
C239 C 0.4253(4) 0.7504(2) -0.04150(18) 0.0542(9) Uani 1 1 d . . . . .
H239 H 0.3766 0.7757 -0.0630 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4515(3) 0.96489(19) 0.34131(17) 0.0392(7) Uani 1 1 d . . . . .
O31 O 0.47958(19) 0.86648(13) 0.41611(11) 0.0419(5) Uani 1 1 d . . . . .
C31 C 0.4361(3) 0.93098(19) 0.40525(17) 0.0428(8) Uani 1 1 d . . . . .
O32 O 0.4285(2) 1.09846(15) 0.37152(16) 0.0614(7) Uani 1 1 d . . . . .
C32 C 0.4133(3) 1.0470(2) 0.3358(2) 0.0488(9) Uani 1 1 d . . . . .
O33 O 0.53066(17) 0.84970(12) 0.28397(11) 0.0360(5) Uani 1 1 d . . . . .
C33 C 0.5064(2) 0.92120(18) 0.28409(16) 0.0338(6) Uani 1 1 d . . . . .
C300 C 0.2758(9) 0.9921(5) 0.4738(5) 0.0393(17) Uani 0.5 1 d . U P C 2
H300 H 0.2534 1.0022 0.4343 0.047 Uiso 0.5 1 calc R U P C 2
C301 C 0.3781(9) 0.9642(6) 0.4707(5) 0.033(2) Uani 0.5 1 d . U P C 2
C302 C 0.4122(8) 0.9518(4) 0.5301(4) 0.0399(15) Uani 0.5 1 d . U P C 2
H302 H 0.4829 0.9336 0.5272 0.048 Uiso 0.5 1 calc R U P C 2
C303 C 0.3454(7) 0.9653(4) 0.5908(4) 0.0449(16) Uani 0.5 1 d . U P C 2
H303 H 0.3699 0.9584 0.6300 0.054 Uiso 0.5 1 calc R U P C 2
C304 C 0.2385(10) 0.9900(7) 0.5955(6) 0.039(3) Uani 0.5 1 d . U P C 2
C305 C 0.2040(7) 1.0054(5) 0.5384(6) 0.042(2) Uani 0.5 1 d . U P C 2
C306 C 0.0990(7) 1.0305(4) 0.5432(4) 0.0499(17) Uani 0.5 1 d . U P C 2
H306 H 0.0753 1.0409 0.5042 0.060 Uiso 0.5 1 calc R U P C 2
C307 C 0.0302(7) 1.0403(5) 0.6050(4) 0.0539(19) Uani 0.5 1 d . U P C 2
H307 H -0.0410 1.0575 0.6087 0.065 Uiso 0.5 1 calc R U P C 2
C308 C 0.0658(9) 1.0247(6) 0.6621(8) 0.061(3) Uani 0.5 1 d . U P C 2
H308 H 0.0175 1.0318 0.7044 0.073 Uiso 0.5 1 calc R U P C 2
C309 C 0.1655(8) 1.0002(5) 0.6597(5) 0.057(2) Uani 0.5 1 d . U P C 2
H309 H 0.1875 0.9899 0.6994 0.068 Uiso 0.5 1 calc R U P C 2
C310 C 0.3536(7) 0.9582(4) 0.5240(4) 0.0330(14) Uani 0.5 1 d . U P C 1
H310 H 0.4190 0.9360 0.5295 0.040 Uiso 0.5 1 calc R U P C 1
C311 C 0.3409(10) 0.9692(6) 0.4610(5) 0.031(2) Uani 0.5 1 d . U P C 1
C312 C 0.2444(7) 1.0039(5) 0.4506(5) 0.045(2) Uani 0.5 1 d . U P C 1
H312 H 0.2362 1.0129 0.4069 0.054 Uiso 0.5 1 calc R U P C 1
C313 C 0.1648(6) 1.0235(4) 0.5047(4) 0.0430(15) Uani 0.5 1 d . U P C 1
H313 H 0.1006 1.0466 0.4980 0.052 Uiso 0.5 1 calc R U P C 1
C314 C 0.1739(7) 1.0108(5) 0.5710(5) 0.040(2) Uani 0.5 1 d . U P C 1
C315 C 0.2731(9) 0.9785(7) 0.5810(6) 0.033(3) Uani 0.5 1 d . U P C 1
C316 C 0.2825(6) 0.9662(4) 0.6456(4) 0.0439(15) Uani 0.5 1 d . U P C 1
H316 H 0.3473 0.9447 0.6524 0.053 Uiso 0.5 1 calc R U P C 1
C317 C 0.2009(7) 0.9842(5) 0.6995(4) 0.058(2) Uani 0.5 1 d . U P C 1
H317 H 0.2098 0.9750 0.7430 0.069 Uiso 0.5 1 calc R U P C 1
C318 C 0.1025(9) 1.0168(7) 0.6911(6) 0.065(2) Uani 0.5 1 d . U P C 1
H318 H 0.0459 1.0295 0.7287 0.078 Uiso 0.5 1 calc R U P C 1
C319 C 0.0912(8) 1.0297(6) 0.6269(6) 0.055(2) Uani 0.5 1 d . U P C 1
H319 H 0.0261 1.0517 0.6209 0.065 Uiso 0.5 1 calc R U P C 1
C320 C 0.2913(3) 1.0147(3) 0.2680(2) 0.0645(12) Uani 1 1 d . . . . .
H320 H 0.2927 0.9636 0.2847 0.077 Uiso 1 1 calc R U . . .
C321 C 0.3507(3) 1.0665(3) 0.2862(2) 0.0575(10) Uani 1 1 d . . . . .
C322 C 0.3519(4) 1.1432(3) 0.2604(3) 0.0833(16) Uani 1 1 d . . . . .
H322 H 0.3933 1.1798 0.2735 0.100 Uiso 1 1 calc R U . . .
C323 C 0.2917(5) 1.1632(4) 0.2159(3) 0.095(2) Uani 1 1 d . . . . .
H323 H 0.2937 1.2135 0.1975 0.113 Uiso 1 1 calc R U . . .
C324 C 0.2298(4) 1.1123(4) 0.1983(3) 0.0797(16) Uani 1 1 d . . . . .
C325 C 0.2251(4) 1.0363(4) 0.2232(3) 0.0767(15) Uani 1 1 d . . . . .
C326 C 0.1618(4) 0.9839(4) 0.2057(3) 0.0854(16) Uani 1 1 d . . . . .
H326 H 0.1610 0.9328 0.2223 0.103 Uiso 1 1 calc R U . . .
C327 C 0.0993(4) 1.0082(6) 0.1630(3) 0.106(3) Uani 1 1 d . . . . .
H327 H 0.0543 0.9734 0.1512 0.128 Uiso 1 1 calc R U . . .
C328 C 0.1019(5) 1.0818(7) 0.1376(4) 0.114(3) Uani 1 1 d . . . . .
H328 H 0.0585 1.0960 0.1085 0.136 Uiso 1 1 calc R U . . .
C329 C 0.1622(6) 1.1339(5) 0.1519(3) 0.108(2) Uani 1 1 d . . . . .
H329 H 0.1623 1.1839 0.1330 0.129 Uiso 1 1 calc R U . . .
C330 C 0.5344(3) 0.91976(19) 0.16242(17) 0.0396(7) Uani 1 1 d . . . . .
H330 H 0.4988 0.8737 0.1678 0.048 Uiso 1 1 calc R U . . .
C331 C 0.5435(2) 0.95830(18) 0.21763(16) 0.0356(7) Uani 1 1 d . . . . .
C332 C 0.5966(3) 1.0272(2) 0.21058(18) 0.0425(7) Uani 1 1 d . . . . .
H332 H 0.6010 1.0553 0.2489 0.051 Uiso 1 1 calc R U . . .
C333 C 0.6415(3) 1.0530(2) 0.14814(19) 0.0480(8) Uani 1 1 d . . . . .
H333 H 0.6791 1.0982 0.1437 0.058 Uiso 1 1 calc R U . . .
C334 C 0.6331(3) 1.0141(2) 0.09032(18) 0.0439(8) Uani 1 1 d . . . . .
C335 C 0.5764(3) 0.9464(2) 0.09755(18) 0.0429(7) Uani 1 1 d . . . . .
C336 C 0.5678(4) 0.9076(2) 0.0394(2) 0.0546(9) Uani 1 1 d . . . . .
H336 H 0.5309 0.8622 0.0436 0.066 Uiso 1 1 calc R U . . .
C337 C 0.6111(4) 0.9339(3) -0.0221(2) 0.0625(11) Uani 1 1 d . . . . .
H337 H 0.6040 0.9073 -0.0605 0.075 Uiso 1 1 calc R U . . .
C338 C 0.6669(4) 1.0010(3) -0.0290(2) 0.0626(11) Uani 1 1 d . . . . .
H338 H 0.6961 1.0197 -0.0722 0.075 Uiso 1 1 calc R U . . .
C339 C 0.6795(3) 1.0392(2) 0.0252(2) 0.0563(10) Uani 1 1 d . . . . .
H339 H 0.7197 1.0830 0.0194 0.068 Uiso 1 1 calc R U . . .
S1 S 0.41654(6) 0.69654(4) 0.53674(4) 0.03741(17) Uani 1 1 d . . . . .
O1 O 0.48599(19) 0.71084(15) 0.46829(11) 0.0443(5) Uani 1 1 d . . . . .
C1 C 0.8529(3) 0.7791(3) 0.3560(3) 0.0717(14) Uani 1 1 d . . . . .
H1A H 0.8942 0.8109 0.3771 0.107 Uiso 1 1 calc R U . . .
H1B H 0.8805 0.7795 0.3076 0.107 Uiso 1 1 calc R U . . .
H1C H 0.8572 0.7259 0.3718 0.107 Uiso 1 1 calc R U . . .
C2 C 0.6960(4) 0.8103(3) 0.4651(2) 0.0628(11) Uani 1 1 d . . . . .
H2A H 0.7443 0.8414 0.4809 0.094 Uiso 1 1 calc R U . . .
H2B H 0.7070 0.7562 0.4772 0.094 Uiso 1 1 calc R U . . .
H2C H 0.6236 0.8296 0.4856 0.094 Uiso 1 1 calc R U . . .
S2 S 0.72031(6) 0.81702(5) 0.37673(5) 0.0466(2) Uani 1 1 d . . . . .
O2 O 0.66366(16) 0.75247(14) 0.35537(13) 0.0437(5) Uani 1 1 d . . . . .
C3 C 0.2955(3) 0.7511(2) 0.54040(18) 0.0486(8) Uani 1 1 d . . . . .
H3A H 0.2502 0.7492 0.5855 0.073 Uiso 1 1 calc R U . . .
H3B H 0.2609 0.7292 0.5088 0.073 Uiso 1 1 calc R U . . .
H3C H 0.3088 0.8049 0.5289 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4661(4) 0.7543(2) 0.59103(18) 0.0509(9) Uani 1 1 d . . . . .
H4A H 0.4193 0.7545 0.6358 0.076 Uiso 1 1 calc R U . . .
H4B H 0.4700 0.8073 0.5746 0.076 Uiso 1 1 calc R U . . .
H4C H 0.5363 0.7328 0.5926 0.076 Uiso 1 1 calc R U . . .
S3 S -0.18169(15) 0.75782(13) 0.16884(10) 0.0565(5) Uani 0.5 1 d . . P D 1
O3 O -0.0946(4) 0.7526(5) 0.1056(3) 0.075(2) Uani 0.5 1 d . . P D 1
C5 C -0.2979(7) 0.7506(5) 0.1481(5) 0.062(2) Uani 0.5 1 d . . P D 1
H5A H -0.3043 0.6966 0.1369 0.092 Uiso 0.5 1 calc R U P D 1
H5B H -0.3000 0.7831 0.1096 0.092 Uiso 0.5 1 calc R U P D 1
H5C H -0.3559 0.7678 0.1858 0.092 Uiso 0.5 1 calc R U P D 1
C6 C -0.2041(7) 0.8536(7) 0.1962(5) 0.075(3) Uani 0.5 1 d . . P D 1
H6A H -0.1414 0.8701 0.2078 0.112 Uiso 0.5 1 calc R U P D 1
H6B H -0.2636 0.8584 0.2354 0.112 Uiso 0.5 1 calc R U P D 1
H6C H -0.2198 0.8863 0.1607 0.112 Uiso 0.5 1 calc R U P D 1
O4 O 0.1715(5) 0.8012(3) -0.0627(3) 0.0573(14) Uani 0.5 1 d . . P E 1
H4 H 0.1307 0.8279 -0.0321 0.086 Uiso 0.5 1 calc R U P E 1
C41 C 0.1544(8) 0.7227(5) -0.0524(4) 0.058(2) Uani 0.5 1 d . . P E 1
H41A H 0.1560 0.7109 -0.0060 0.070 Uiso 0.5 1 calc R U P E 1
H41B H 0.2144 0.6921 -0.0817 0.070 Uiso 0.5 1 calc R U P E 1
C42 C 0.0574(8) 0.6948(5) -0.0638(4) 0.063(2) Uani 0.5 1 d . . P E 1
H42A H 0.0561 0.6393 -0.0547 0.095 Uiso 0.5 1 calc R U P E 1
H42B H -0.0035 0.7226 -0.0340 0.095 Uiso 0.5 1 calc R U P E 1
H42C H 0.0552 0.7037 -0.1101 0.095 Uiso 0.5 1 calc R U P E 1
O5 O 0.0254(7) 0.8731(5) 0.0464(4) 0.0385(19) Uiso 0.25 1 d . . P F -1
H5 H -0.0093 0.8427 0.0733 0.058 Uiso 0.25 1 calc R U P F -1
C51 C -0.0447(10) 0.9379(8) 0.0339(7) 0.040(3) Uiso 0.25 1 d . . P F -1
H51A H -0.0802 0.9652 0.0761 0.048 Uiso 0.25 1 calc R U P F -1
H51B H -0.0988 0.9189 0.0137 0.048 Uiso 0.25 1 calc R U P F -1
C52 C 0.0222(11) 0.9924(10) -0.0135(7) 0.048(4) Uiso 0.25 1 d . . P F -1
H52A H -0.0226 1.0365 -0.0229 0.072 Uiso 0.25 1 calc R U P F -1
H52B H 0.0754 1.0109 0.0070 0.072 Uiso 0.25 1 calc R U P F -1
H52C H 0.0568 0.9647 -0.0551 0.072 Uiso 0.25 1 calc R U P F -1
O1W O -0.1784(10) 0.8258(8) 0.1147(7) 0.070(3) Uiso 0.25 1 d . . P G 2
O2W O -0.2104(12) 0.7231(9) 0.0973(8) 0.080(4) Uiso 0.25 1 d . . P H 3
O3W O 0.0966(17) 0.8000(13) -0.0143(11) 0.116(6) Uiso 0.25 1 d . . P I 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
Eu1 O21 2.344(2) . ?
Eu1 O13 2.354(2) . ?
Eu1 O23 2.354(2) . ?
Eu1 O1 2.359(2) . ?
Eu1 O2 2.363(2) . ?
Eu1 O33 2.381(2) . ?
Eu1 O31 2.400(2) . ?
Eu1 O11 2.431(2) . ?
C10 C13 1.429(5) . ?
C10 C11 1.434(5) . ?
C10 C12 1.465(5) . ?
O11 C11 1.252(4) . ?
C11 C111 1.493(4) . ?
O12 C12 1.238(5) . ?
C12 C121 1.506(5) . ?
O13 C13 1.259(4) . ?
C13 C131 1.497(11) . ?
C13 C101 1.546(13) . ?
C110 C111 1.365(5) . ?
C110 C115 1.417(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.428(4) . ?
C112 C113 1.358(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.410(5) . ?
C113 H113 0.9500 . ?
C114 C119 1.422(5) . ?
C114 C115 1.428(5) . ?
C115 C116 1.414(5) . ?
C116 C117 1.368(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.419(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.362(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C121 1.363(5) . ?
C120 C125 1.423(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.425(5) . ?
C122 C123 1.363(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.406(7) . ?
C123 H123 0.9500 . ?
C124 C129 1.416(6) . ?
C124 C125 1.433(6) . ?
C125 C126 1.410(6) . ?
C126 C127 1.375(6) . ?
C126 H126 0.9500 . ?
C127 C128 1.399(8) . ?
C127 H127 0.9500 . ?
C128 C129 1.372(9) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C100 C101 1.350(14) . ?
C100 C105 1.470(16) . ?
C100 H100 0.9500 . ?
C101 C102 1.392(15) . ?
C102 C103 1.366(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.379(16) . ?
C103 H103 0.9500 . ?
C104 C105 1.35(2) . ?
C104 C109 1.529(18) . ?
C105 C106 1.410(17) . ?
C106 C107 1.382(18) . ?
C106 H106 0.9500 . ?
C107 C108 1.35(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.310(19) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C130 C131 1.372(12) . ?
C130 C135 1.390(13) . ?
C130 H130 0.9500 . ?
C131 C132 1.443(12) . ?
C132 C133 1.363(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.438(15) . ?
C133 H133 0.9500 . ?
C134 C139 1.368(15) . ?
C134 C135 1.453(14) . ?
C135 C136 1.425(13) . ?
C136 C137 1.365(11) . ?
C136 H136 0.9500 . ?
C137 C138 1.405(17) . ?
C137 H137 0.9500 . ?
C138 C139 1.411(17) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C20 C21 1.420(5) . ?
C20 C23 1.431(4) . ?
C20 C22 1.494(5) . ?
O21 C21 1.269(4) . ?
C21 C211 1.512(14) . ?
C21 C201 1.54(2) . ?
O22 C22 1.228(4) . ?
C22 C221 1.494(5) . ?
O23 C23 1.257(4) . ?
C23 C231 1.497(4) . ?
C200 C201 1.37(2) . ?
C200 C205 1.54(2) . ?
C200 H200 0.9500 . ?
C201 C202 1.33(2) . ?
C202 C203 1.391(19) . ?
C202 H202 0.9500 . ?
C203 C204 1.34(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.34(2) . ?
C204 C209 1.63(2) . ?
C205 C206 1.313(19) . ?
C206 C207 1.405(19) . ?
C206 H206 0.9500 . ?
C207 C208 1.31(2) . ?
C207 H207 0.9500 . ?
C208 C209 1.28(2) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
C210 C215 1.359(14) . ?
C210 C211 1.396(15) . ?
C210 H210 0.9500 . ?
C211 C212 1.427(13) . ?
C212 C213 1.356(12) . ?
C212 H212 0.9500 . ?
C213 C214 1.450(8) . ?
C213 H213 0.9500 . ?
C214 C219 1.330(10) . ?
C214 C215 1.445(9) . ?
C215 C216 1.462(7) . ?
C216 C217 1.360(7) . ?
C216 H216 0.9500 . ?
C217 C218 1.447(10) . ?
C217 H217 0.9500 . ?
C218 C219 1.427(10) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 C221 1.370(5) . ?
C220 C225 1.423(5) . ?
C220 H220 0.9500 . ?
C221 C222 1.416(5) . ?
C222 C223 1.354(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.411(7) . ?
C223 H223 0.9500 . ?
C224 C229 1.418(6) . ?
C224 C225 1.420(6) . ?
C225 C226 1.412(6) . ?
C226 C227 1.363(6) . ?
C226 H226 0.9500 . ?
C227 C228 1.389(8) . ?
C227 H227 0.9500 . ?
C228 C229 1.360(8) . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
C230 C231 1.371(5) . ?
C230 C235 1.415(5) . ?
C230 H230 0.9500 . ?
C231 C232 1.430(4) . ?
C232 C233 1.363(5) . ?
C232 H232 0.9500 . ?
C233 C234 1.415(6) . ?
C233 H233 0.9500 . ?
C234 C239 1.417(5) . ?
C234 C235 1.424(5) . ?
C235 C236 1.420(5) . ?
C236 C237 1.372(6) . ?
C236 H236 0.9500 . ?
C237 C238 1.410(7) . ?
C237 H237 0.9500 . ?
C238 C239 1.359(7) . ?
C238 H238 0.9500 . ?
C239 H239 0.9500 . ?
C30 C33 1.418(5) . ?
C30 C31 1.422(5) . ?
C30 C32 1.489(5) . ?
O31 C31 1.264(4) . ?
C31 C301 1.479(11) . ?
C31 C311 1.587(12) . ?
O32 C32 1.223(5) . ?
C32 C321 1.493(6) . ?
O33 C33 1.257(4) . ?
C33 C331 1.503(4) . ?
C300 C301 1.385(13) . ?
C300 C305 1.445(14) . ?
C300 H300 0.9500 . ?
C301 C302 1.425(14) . ?
C302 C303 1.356(11) . ?
C302 H302 0.9500 . ?
C303 C304 1.424(14) . ?
C303 H303 0.9500 . ?
C304 C305 1.388(18) . ?
C304 C309 1.441(15) . ?
C305 C306 1.401(13) . ?
C306 C307 1.378(12) . ?
C306 H306 0.9500 . ?
C307 C308 1.397(18) . ?
C307 H307 0.9500 . ?
C308 C309 1.342(16) . ?
C308 H308 0.9500 . ?
C309 H309 0.9500 . ?
C310 C311 1.371(13) . ?
C310 C315 1.406(14) . ?
C310 H310 0.9500 . ?
C311 C312 1.432(13) . ?
C312 C313 1.359(12) . ?
C312 H312 0.9500 . ?
C313 C314 1.425(13) . ?
C313 H313 0.9500 . ?
C314 C319 1.404(15) . ?
C314 C315 1.446(14) . ?
C315 C316 1.391(15) . ?
C316 C317 1.366(11) . ?
C316 H316 0.9500 . ?
C317 C318 1.428(17) . ?
C317 H317 0.9500 . ?
C318 C319 1.391(16) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C320 C321 1.350(7) . ?
C320 C325 1.455(7) . ?
C320 H320 0.9500 . ?
C321 C322 1.432(7) . ?
C322 C323 1.385(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.358(10) . ?
C323 H323 0.9500 . ?
C324 C325 1.413(8) . ?
C324 C329 1.495(10) . ?
C325 C326 1.388(9) . ?
C326 C327 1.395(9) . ?
C326 H326 0.9500 . ?
C327 C328 1.379(12) . ?
C327 H327 0.9500 . ?
C328 C329 1.329(12) . ?
C328 H328 0.9500 . ?
C329 H329 0.9500 . ?
C330 C331 1.365(5) . ?
C330 C335 1.413(5) . ?
C330 H330 0.9500 . ?
C331 C332 1.420(5) . ?
C332 C333 1.373(5) . ?
C332 H332 0.9500 . ?
C333 C334 1.412(6) . ?
C333 H333 0.9500 . ?
C334 C339 1.419(5) . ?
C334 C335 1.427(5) . ?
C335 C336 1.418(6) . ?
C336 C337 1.355(6) . ?
C336 H336 0.9500 . ?
C337 C338 1.411(7) . ?
C337 H337 0.9500 . ?
C338 C339 1.360(7) . ?
C338 H338 0.9500 . ?
C339 H339 0.9500 . ?
S1 O1 1.518(2) . ?
S1 C3 1.780(4) . ?
S1 C4 1.782(4) . ?
C1 S2 1.772(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 S2 1.786(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 O2 1.518(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
S3 O3 1.514(6) . ?
S3 C5 1.706(10) . ?
S3 C6 1.739(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O4 C41 1.404(10) . ?
O4 H4 0.8400 . ?
C41 C42 1.474(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 C51 1.464(17) . ?
O5 H5 0.8400 . ?
C51 C52 1.53(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O21 Eu1 O13 133.95(8) . . ?
O21 Eu1 O23 70.93(7) . . ?
O13 Eu1 O23 74.04(8) . . ?
O21 Eu1 O1 100.35(8) . . ?
O13 Eu1 O1 94.98(8) . . ?
O23 Eu1 O1 149.64(9) . . ?
O21 Eu1 O2 153.44(8) . . ?
O13 Eu1 O2 72.06(8) . . ?
O23 Eu1 O2 121.87(8) . . ?
O1 Eu1 O2 79.06(9) . . ?
O21 Eu1 O33 86.18(7) . . ?
O13 Eu1 O33 109.03(7) . . ?
O23 Eu1 O33 70.26(8) . . ?
O1 Eu1 O33 139.51(9) . . ?
O2 Eu1 O33 78.12(8) . . ?
O21 Eu1 O31 75.19(8) . . ?
O13 Eu1 O31 150.84(8) . . ?
O23 Eu1 O31 126.94(8) . . ?
O1 Eu1 O31 75.29(8) . . ?
O2 Eu1 O31 79.07(9) . . ?
O33 Eu1 O31 67.84(8) . . ?
O21 Eu1 O11 73.67(7) . . ?
O13 Eu1 O11 70.40(7) . . ?
O23 Eu1 O11 77.68(8) . . ?
O1 Eu1 O11 71.96(9) . . ?
O2 Eu1 O11 129.53(8) . . ?
O33 Eu1 O11 146.34(8) . . ?
O31 Eu1 O11 129.07(8) . . ?
C13 C10 C11 118.6(3) . . ?
C13 C10 C12 121.9(3) . . ?
C11 C10 C12 119.5(3) . . ?
C11 O11 Eu1 133.05(19) . . ?
O11 C11 C10 123.0(3) . . ?
O11 C11 C111 115.5(3) . . ?
C10 C11 C111 121.4(3) . . ?
O12 C12 C10 122.6(3) . . ?
O12 C12 C121 117.4(3) . . ?
C10 C12 C121 120.0(3) . . ?
C13 O13 Eu1 132.9(2) . . ?
O13 C13 C10 123.4(3) . . ?
O13 C13 C131 109.3(5) . . ?
C10 C13 C131 127.1(5) . . ?
O13 C13 C101 123.7(5) . . ?
C10 C13 C101 111.7(5) . . ?
C111 C110 C115 121.6(3) . . ?
C111 C110 H110 119.2 . . ?
C115 C110 H110 119.2 . . ?
C110 C111 C112 119.2(3) . . ?
C110 C111 C11 120.4(3) . . ?
C112 C111 C11 120.0(3) . . ?
C113 C112 C111 120.7(3) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C112 C113 C114 120.8(3) . . ?
C112 C113 H113 119.6 . . ?
C114 C113 H113 119.6 . . ?
C113 C114 C119 122.1(3) . . ?
C113 C114 C115 119.3(3) . . ?
C119 C114 C115 118.7(3) . . ?
C116 C115 C110 122.8(3) . . ?
C116 C115 C114 118.9(3) . . ?
C110 C115 C114 118.3(3) . . ?
C117 C116 C115 121.0(3) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 C118 120.1(3) . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C119 C118 C117 120.5(3) . . ?
C119 C118 H118 119.8 . . ?
C117 C118 H118 119.8 . . ?
C118 C119 C114 120.8(3) . . ?
C118 C119 H119 119.6 . . ?
C114 C119 H119 119.6 . . ?
C121 C120 C125 121.4(3) . . ?
C121 C120 H120 119.3 . . ?
C125 C120 H120 119.3 . . ?
C120 C121 C122 119.7(3) . . ?
C120 C121 C12 121.8(3) . . ?
C122 C121 C12 118.3(3) . . ?
C123 C122 C121 120.2(4) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C122 C123 C124 121.4(4) . . ?
C122 C123 H123 119.3 . . ?
C124 C123 H123 119.3 . . ?
C123 C124 C129 124.0(4) . . ?
C123 C124 C125 118.9(4) . . ?
C129 C124 C125 117.1(5) . . ?
C126 C125 C120 121.7(4) . . ?
C126 C125 C124 120.0(4) . . ?
C120 C125 C124 118.2(4) . . ?
C127 C126 C125 120.5(5) . . ?
C127 C126 H126 119.8 . . ?
C125 C126 H126 119.8 . . ?
C126 C127 C128 120.2(5) . . ?
C126 C127 H127 119.9 . . ?
C128 C127 H127 119.9 . . ?
C129 C128 C127 120.4(4) . . ?
C129 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C128 C129 C124 121.8(5) . . ?
C128 C129 H129 119.1 . . ?
C124 C129 H129 119.1 . . ?
C101 C100 C105 116.6(11) . . ?
C101 C100 H100 121.7 . . ?
C105 C100 H100 121.7 . . ?
C100 C101 C102 122.1(11) . . ?
C100 C101 C13 113.5(10) . . ?
C102 C101 C13 124.4(9) . . ?
C103 C102 C101 120.8(10) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C102 C103 C104 118.6(10) . . ?
C102 C103 H103 120.7 . . ?
C104 C103 H103 120.7 . . ?
C105 C104 C103 122.2(12) . . ?
C105 C104 C109 120.0(13) . . ?
C103 C104 C109 117.8(13) . . ?
C104 C105 C106 121.8(13) . . ?
C104 C105 C100 119.6(13) . . ?
C106 C105 C100 118.5(13) . . ?
C107 C106 C105 116.0(14) . . ?
C107 C106 H106 122.0 . . ?
C105 C106 H106 122.0 . . ?
C108 C107 C106 123.0(15) . . ?
C108 C107 H107 118.5 . . ?
C106 C107 H107 118.5 . . ?
C109 C108 C107 124.9(16) . . ?
C109 C108 H108 117.5 . . ?
C107 C108 H108 117.5 . . ?
C108 C109 C104 114.2(13) . . ?
C108 C109 H109 122.9 . . ?
C104 C109 H109 122.9 . . ?
C131 C130 C135 123.6(8) . . ?
C131 C130 H130 118.2 . . ?
C135 C130 H130 118.2 . . ?
C130 C131 C132 119.2(8) . . ?
C130 C131 C13 116.1(8) . . ?
C132 C131 C13 124.3(8) . . ?
C133 C132 C131 118.4(8) . . ?
C133 C132 H132 120.8 . . ?
C131 C132 H132 120.8 . . ?
C132 C133 C134 123.7(7) . . ?
C132 C133 H133 118.2 . . ?
C134 C133 H133 118.2 . . ?
C139 C134 C133 125.3(10) . . ?
C139 C134 C135 118.1(11) . . ?
C133 C134 C135 116.5(9) . . ?
C130 C135 C136 123.7(9) . . ?
C130 C135 C134 118.6(9) . . ?
C136 C135 C134 117.7(9) . . ?
C137 C136 C135 122.1(9) . . ?
C137 C136 H136 118.9 . . ?
C135 C136 H136 118.9 . . ?
C136 C137 C138 120.4(9) . . ?
C136 C137 H137 119.8 . . ?
C138 C137 H137 119.8 . . ?
C137 C138 C139 118.1(10) . . ?
C137 C138 H138 121.0 . . ?
C139 C138 H138 121.0 . . ?
C134 C139 C138 123.5(10) . . ?
C134 C139 H139 118.2 . . ?
C138 C139 H139 118.2 . . ?
C21 C20 C23 120.9(3) . . ?
C21 C20 C22 119.4(3) . . ?
C23 C20 C22 119.7(3) . . ?
C21 O21 Eu1 130.60(19) . . ?
O21 C21 C20 123.1(3) . . ?
O21 C21 C211 109.0(6) . . ?
C20 C21 C211 127.9(6) . . ?
O21 C21 C201 120.9(7) . . ?
C20 C21 C201 115.4(7) . . ?
O22 C22 C221 120.0(3) . . ?
O22 C22 C20 122.0(3) . . ?
C221 C22 C20 118.0(3) . . ?
C23 O23 Eu1 137.6(2) . . ?
O23 C23 C20 122.6(3) . . ?
O23 C23 C231 114.4(3) . . ?
C20 C23 C231 122.9(3) . . ?
C201 C200 C205 117.2(15) . . ?
C201 C200 H200 121.4 . . ?
C205 C200 H200 121.4 . . ?
C202 C201 C200 120.2(18) . . ?
C202 C201 C21 128.5(14) . . ?
C200 C201 C21 110.8(14) . . ?
C201 C202 C203 124.8(16) . . ?
C201 C202 H202 117.6 . . ?
C203 C202 H202 117.6 . . ?
C204 C203 C202 115.7(14) . . ?
C204 C203 H203 122.2 . . ?
C202 C203 H203 122.2 . . ?
C203 C204 C205 127.0(13) . . ?
C203 C204 C209 111.7(15) . . ?
C205 C204 C209 121.3(17) . . ?
C206 C205 C204 123.3(17) . . ?
C206 C205 C200 121.4(18) . . ?
C204 C205 C200 115.2(12) . . ?
C205 C206 C207 118.2(16) . . ?
C205 C206 H206 120.9 . . ?
C207 C206 H206 120.9 . . ?
C208 C207 C206 115.8(15) . . ?
C208 C207 H207 122.1 . . ?
C206 C207 H207 122.1 . . ?
C209 C208 C207 138.9(19) . . ?
C209 C208 H208 110.5 . . ?
C207 C208 H208 110.5 . . ?
C208 C209 C204 102.1(17) . . ?
C208 C209 H209 128.9 . . ?
C204 C209 H209 128.9 . . ?
C215 C210 C211 123.7(8) . . ?
C215 C210 H210 118.2 . . ?
C211 C210 H210 118.2 . . ?
C210 C211 C212 117.4(10) . . ?
C210 C211 C21 121.9(9) . . ?
C212 C211 C21 120.1(9) . . ?
C213 C212 C211 120.2(8) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C212 C213 C214 123.2(6) . . ?
C212 C213 H213 118.4 . . ?
C214 C213 H213 118.4 . . ?
C219 C214 C215 120.0(7) . . ?
C219 C214 C213 124.9(6) . . ?
C215 C214 C213 115.1(6) . . ?
C210 C215 C214 120.5(6) . . ?
C210 C215 C216 122.4(7) . . ?
C214 C215 C216 117.1(7) . . ?
C217 C216 C215 120.8(6) . . ?
C217 C216 H216 119.6 . . ?
C215 C216 H216 119.6 . . ?
C216 C217 C218 121.6(5) . . ?
C216 C217 H217 119.2 . . ?
C218 C217 H217 119.2 . . ?
C219 C218 C217 115.7(6) . . ?
C219 C218 H218 122.2 . . ?
C217 C218 H218 122.2 . . ?
C214 C219 C218 124.7(7) . . ?
C214 C219 H219 117.6 . . ?
C218 C219 H219 117.6 . . ?
C221 C220 C225 121.5(3) . . ?
C221 C220 H220 119.3 . . ?
C225 C220 H220 119.3 . . ?
C220 C221 C222 119.2(4) . . ?
C220 C221 C22 121.2(3) . . ?
C222 C221 C22 119.5(3) . . ?
C223 C222 C221 120.6(4) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C222 C223 C224 121.5(4) . . ?
C222 C223 H223 119.2 . . ?
C224 C223 H223 119.2 . . ?
C223 C224 C229 123.5(4) . . ?
C223 C224 C225 118.7(4) . . ?
C229 C224 C225 117.7(4) . . ?
C226 C225 C224 119.5(4) . . ?
C226 C225 C220 122.1(4) . . ?
C224 C225 C220 118.4(4) . . ?
C227 C226 C225 120.5(4) . . ?
C227 C226 H226 119.8 . . ?
C225 C226 H226 119.8 . . ?
C226 C227 C228 120.3(5) . . ?
C226 C227 H227 119.9 . . ?
C228 C227 H227 119.9 . . ?
C229 C228 C227 121.0(4) . . ?
C229 C228 H228 119.5 . . ?
C227 C228 H228 119.5 . . ?
C228 C229 C224 121.0(5) . . ?
C228 C229 H229 119.5 . . ?
C224 C229 H229 119.5 . . ?
C231 C230 C235 121.7(3) . . ?
C231 C230 H230 119.2 . . ?
C235 C230 H230 119.2 . . ?
C230 C231 C232 118.8(3) . . ?
C230 C231 C23 118.2(3) . . ?
C232 C231 C23 122.9(3) . . ?
C233 C232 C231 120.7(3) . . ?
C233 C232 H232 119.7 . . ?
C231 C232 H232 119.7 . . ?
C232 C233 C234 121.4(3) . . ?
C232 C233 H233 119.3 . . ?
C234 C233 H233 119.3 . . ?
C233 C234 C239 122.8(3) . . ?
C233 C234 C235 118.3(3) . . ?
C239 C234 C235 118.8(4) . . ?
C230 C235 C236 121.8(3) . . ?
C230 C235 C234 119.2(3) . . ?
C236 C235 C234 119.0(3) . . ?
C237 C236 C235 120.5(4) . . ?
C237 C236 H236 119.8 . . ?
C235 C236 H236 119.8 . . ?
C236 C237 C238 120.0(4) . . ?
C236 C237 H237 120.0 . . ?
C238 C237 H237 120.0 . . ?
C239 C238 C237 121.1(4) . . ?
C239 C238 H238 119.4 . . ?
C237 C238 H238 119.4 . . ?
C238 C239 C234 120.5(4) . . ?
C238 C239 H239 119.7 . . ?
C234 C239 H239 119.7 . . ?
C33 C30 C31 119.8(3) . . ?
C33 C30 C32 120.9(3) . . ?
C31 C30 C32 119.3(3) . . ?
C31 O31 Eu1 127.5(2) . . ?
O31 C31 C30 123.8(3) . . ?
O31 C31 C301 107.0(5) . . ?
C30 C31 C301 128.9(5) . . ?
O31 C31 C311 119.2(5) . . ?
C30 C31 C311 115.6(5) . . ?
O32 C32 C30 122.6(4) . . ?
O32 C32 C321 119.0(4) . . ?
C30 C32 C321 118.4(4) . . ?
C33 O33 Eu1 136.10(19) . . ?
O33 C33 C30 124.2(3) . . ?
O33 C33 C331 114.0(3) . . ?
C30 C33 C331 121.8(3) . . ?
C301 C300 C305 118.7(10) . . ?
C301 C300 H300 120.6 . . ?
C305 C300 H300 120.6 . . ?
C300 C301 C302 120.3(9) . . ?
C300 C301 C31 114.6(9) . . ?
C302 C301 C31 123.3(8) . . ?
C303 C302 C301 121.1(9) . . ?
C303 C302 H302 119.4 . . ?
C301 C302 H302 119.4 . . ?
C302 C303 C304 119.6(9) . . ?
C302 C303 H303 120.2 . . ?
C304 C303 H303 120.2 . . ?
C305 C304 C303 120.4(10) . . ?
C305 C304 C309 119.5(12) . . ?
C303 C304 C309 120.1(11) . . ?
C304 C305 C306 120.2(11) . . ?
C304 C305 C300 119.7(10) . . ?
C306 C305 C300 120.1(11) . . ?
C307 C306 C305 119.6(9) . . ?
C307 C306 H306 120.2 . . ?
C305 C306 H306 120.2 . . ?
C306 C307 C308 119.7(9) . . ?
C306 C307 H307 120.2 . . ?
C308 C307 H307 120.2 . . ?
C309 C308 C307 122.6(12) . . ?
C309 C308 H308 118.7 . . ?
C307 C308 H308 118.7 . . ?
C308 C309 C304 118.4(11) . . ?
C308 C309 H309 120.8 . . ?
C304 C309 H309 120.8 . . ?
C311 C310 C315 122.1(10) . . ?
C311 C310 H310 118.9 . . ?
C315 C310 H310 118.9 . . ?
C310 C311 C312 120.7(10) . . ?
C310 C311 C31 112.9(9) . . ?
C312 C311 C31 126.0(7) . . ?
C313 C312 C311 118.5(9) . . ?
C313 C312 H312 120.8 . . ?
C311 C312 H312 120.8 . . ?
C312 C313 C314 122.5(8) . . ?
C312 C313 H313 118.8 . . ?
C314 C313 H313 118.8 . . ?
C319 C314 C313 122.6(8) . . ?
C319 C314 C315 118.8(10) . . ?
C313 C314 C315 118.6(9) . . ?
C316 C315 C310 123.5(10) . . ?
C316 C315 C314 118.8(10) . . ?
C310 C315 C314 117.6(10) . . ?
C317 C316 C315 121.7(8) . . ?
C317 C316 H316 119.2 . . ?
C315 C316 H316 119.2 . . ?
C316 C317 C318 120.7(9) . . ?
C316 C317 H317 119.7 . . ?
C318 C317 H317 119.7 . . ?
C319 C318 C317 118.7(9) . . ?
C319 C318 H318 120.6 . . ?
C317 C318 H318 120.6 . . ?
C318 C319 C314 121.3(10) . . ?
C318 C319 H319 119.3 . . ?
C314 C319 H319 119.3 . . ?
C321 C320 C325 120.7(5) . . ?
C321 C320 H320 119.6 . . ?
C325 C320 H320 119.6 . . ?
C320 C321 C322 120.6(5) . . ?
C320 C321 C32 121.4(4) . . ?
C322 C321 C32 118.0(5) . . ?
C323 C322 C321 118.9(6) . . ?
C323 C322 H322 120.5 . . ?
C321 C322 H322 120.5 . . ?
C324 C323 C322 121.2(6) . . ?
C324 C323 H323 119.4 . . ?
C322 C323 H323 119.4 . . ?
C323 C324 C325 121.9(5) . . ?
C323 C324 C329 121.7(6) . . ?
C325 C324 C329 116.5(7) . . ?
C326 C325 C324 122.3(6) . . ?
C326 C325 C320 121.0(6) . . ?
C324 C325 C320 116.7(6) . . ?
C325 C326 C327 118.4(7) . . ?
C325 C326 H326 120.8 . . ?
C327 C326 H326 120.8 . . ?
C328 C327 C326 120.9(8) . . ?
C328 C327 H327 119.5 . . ?
C326 C327 H327 119.5 . . ?
C329 C328 C327 123.2(8) . . ?
C329 C328 H328 118.4 . . ?
C327 C328 H328 118.4 . . ?
C328 C329 C324 118.7(8) . . ?
C328 C329 H329 120.7 . . ?
C324 C329 H329 120.7 . . ?
C331 C330 C335 121.9(3) . . ?
C331 C330 H330 119.1 . . ?
C335 C330 H330 119.1 . . ?
C330 C331 C332 119.8(3) . . ?
C330 C331 C33 118.0(3) . . ?
C332 C331 C33 121.8(3) . . ?
C333 C332 C331 119.6(3) . . ?
C333 C332 H332 120.2 . . ?
C331 C332 H332 120.2 . . ?
C332 C333 C334 121.5(3) . . ?
C332 C333 H333 119.2 . . ?
C334 C333 H333 119.2 . . ?
C333 C334 C339 122.6(3) . . ?
C333 C334 C335 118.8(3) . . ?
C339 C334 C335 118.6(4) . . ?
C330 C335 C336 123.0(3) . . ?
C330 C335 C334 118.3(3) . . ?
C336 C335 C334 118.6(3) . . ?
C337 C336 C335 121.4(4) . . ?
C337 C336 H336 119.3 . . ?
C335 C336 H336 119.3 . . ?
C336 C337 C338 119.8(4) . . ?
C336 C337 H337 120.1 . . ?
C338 C337 H337 120.1 . . ?
C339 C338 C337 121.0(4) . . ?
C339 C338 H338 119.5 . . ?
C337 C338 H338 119.5 . . ?
C338 C339 C334 120.5(4) . . ?
C338 C339 H339 119.7 . . ?
C334 C339 H339 119.7 . . ?
O1 S1 C3 105.70(15) . . ?
O1 S1 C4 103.91(17) . . ?
C3 S1 C4 99.3(2) . . ?
S1 O1 Eu1 143.80(14) . . ?
S2 C1 H1A 109.5 . . ?
S2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 S2 C1 102.9(2) . . ?
O2 S2 C2 105.47(17) . . ?
C1 S2 C2 98.2(3) . . ?
S2 O2 Eu1 130.26(14) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 S3 C5 108.3(4) . . ?
O3 S3 C6 108.7(5) . . ?
C5 S3 C6 97.3(4) . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C41 O4 H4 109.5 . . ?
O4 C41 C42 118.5(8) . . ?
O4 C41 H41A 107.7 . . ?
C42 C41 H41A 107.7 . . ?
O4 C41 H41B 107.7 . . ?
C42 C41 H41B 107.7 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 O5 H5 109.5 . . ?
O5 C51 C52 107.5(11) . . ?
O5 C51 H51A 110.2 . . ?
C52 C51 H51A 110.2 . . ?
O5 C51 H51B 110.2 . . ?
C52 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Eu1 O11 C11 C10 -41.0(4) . . . . ?
Eu1 O11 C11 C111 136.3(2) . . . . ?
C13 C10 C11 O11 20.5(5) . . . . ?
C12 C10 C11 O11 -156.2(3) . . . . ?
C13 C10 C11 C111 -156.7(3) . . . . ?
C12 C10 C11 C111 26.7(4) . . . . ?
C13 C10 C12 O12 -149.1(3) . . . . ?
C11 C10 C12 O12 27.5(5) . . . . ?
C13 C10 C12 C121 33.6(4) . . . . ?
C11 C10 C12 C121 -149.8(3) . . . . ?
Eu1 O13 C13 C10 -49.2(4) . . . . ?
Eu1 O13 C13 C131 136.0(4) . . . . ?
Eu1 O13 C13 C101 117.0(6) . . . . ?
C11 C10 C13 O13 23.1(5) . . . . ?
C12 C10 C13 O13 -160.3(3) . . . . ?
C11 C10 C13 C131 -163.0(5) . . . . ?
C12 C10 C13 C131 13.6(7) . . . . ?
C11 C10 C13 C101 -144.6(5) . . . . ?
C12 C10 C13 C101 32.0(6) . . . . ?
C115 C110 C111 C112 -0.7(5) . . . . ?
C115 C110 C111 C11 -173.6(3) . . . . ?
O11 C11 C111 C110 37.6(4) . . . . ?
C10 C11 C111 C110 -145.0(3) . . . . ?
O11 C11 C111 C112 -135.1(3) . . . . ?
C10 C11 C111 C112 42.2(4) . . . . ?
C110 C111 C112 C113 -2.1(5) . . . . ?
C11 C111 C112 C113 170.8(3) . . . . ?
C111 C112 C113 C114 2.4(5) . . . . ?
C112 C113 C114 C119 179.6(3) . . . . ?
C112 C113 C114 C115 0.1(5) . . . . ?
C111 C110 C115 C116 -177.7(4) . . . . ?
C111 C110 C115 C114 3.1(5) . . . . ?
C113 C114 C115 C116 178.0(3) . . . . ?
C119 C114 C115 C116 -1.5(5) . . . . ?
C113 C114 C115 C110 -2.8(5) . . . . ?
C119 C114 C115 C110 177.7(3) . . . . ?
C110 C115 C116 C117 -178.7(4) . . . . ?
C114 C115 C116 C117 0.5(6) . . . . ?
C115 C116 C117 C118 0.3(7) . . . . ?
C116 C117 C118 C119 0.1(7) . . . . ?
C117 C118 C119 C114 -1.2(6) . . . . ?
C113 C114 C119 C118 -177.6(4) . . . . ?
C115 C114 C119 C118 1.9(5) . . . . ?
C125 C120 C121 C122 -1.9(5) . . . . ?
C125 C120 C121 C12 172.6(3) . . . . ?
O12 C12 C121 C120 -140.9(3) . . . . ?
C10 C12 C121 C120 36.5(4) . . . . ?
O12 C12 C121 C122 33.7(4) . . . . ?
C10 C12 C121 C122 -148.9(3) . . . . ?
C120 C121 C122 C123 0.4(6) . . . . ?
C12 C121 C122 C123 -174.3(4) . . . . ?
C121 C122 C123 C124 2.3(6) . . . . ?
C122 C123 C124 C129 175.5(4) . . . . ?
C122 C123 C124 C125 -3.4(6) . . . . ?
C121 C120 C125 C126 -177.3(3) . . . . ?
C121 C120 C125 C124 0.9(5) . . . . ?
C123 C124 C125 C126 180.0(4) . . . . ?
C129 C124 C125 C126 1.0(6) . . . . ?
C123 C124 C125 C120 1.8(5) . . . . ?
C129 C124 C125 C120 -177.2(4) . . . . ?
C120 C125 C126 C127 175.8(4) . . . . ?
C124 C125 C126 C127 -2.3(6) . . . . ?
C125 C126 C127 C128 1.9(7) . . . . ?
C126 C127 C128 C129 -0.2(8) . . . . ?
C127 C128 C129 C124 -1.2(8) . . . . ?
C123 C124 C129 C128 -178.2(5) . . . . ?
C125 C124 C129 C128 0.8(7) . . . . ?
C105 C100 C101 C102 -0.9(15) . . . . ?
C105 C100 C101 C13 -179.5(8) . . . . ?
O13 C13 C101 C100 43.0(10) . . . . ?
C10 C13 C101 C100 -149.4(7) . . . . ?
O13 C13 C101 C102 -135.6(8) . . . . ?
C10 C13 C101 C102 32.1(10) . . . . ?
C100 C101 C102 C103 1.6(14) . . . . ?
C13 C101 C102 C103 -180.0(7) . . . . ?
C101 C102 C103 C104 -0.2(13) . . . . ?
C102 C103 C104 C105 -1.8(17) . . . . ?
C102 C103 C104 C109 179.2(9) . . . . ?
C103 C104 C105 C106 -177.7(12) . . . . ?
C109 C104 C105 C106 1(2) . . . . ?
C103 C104 C105 C100 2.4(19) . . . . ?
C109 C104 C105 C100 -178.6(10) . . . . ?
C101 C100 C105 C104 -1.0(17) . . . . ?
C101 C100 C105 C106 179.1(11) . . . . ?
C104 C105 C106 C107 -1(2) . . . . ?
C100 C105 C106 C107 179.0(12) . . . . ?
C105 C106 C107 C108 0(2) . . . . ?
C106 C107 C108 C109 1(3) . . . . ?
C107 C108 C109 C104 -1(2) . . . . ?
C105 C104 C109 C108 -0.5(18) . . . . ?
C103 C104 C109 C108 178.5(12) . . . . ?
C135 C130 C131 C132 1.4(13) . . . . ?
C135 C130 C131 C13 174.3(7) . . . . ?
O13 C13 C131 C130 -137.5(7) . . . . ?
C10 C13 C131 C130 47.9(10) . . . . ?
O13 C13 C131 C132 35.0(9) . . . . ?
C10 C13 C131 C132 -139.6(7) . . . . ?
C130 C131 C132 C133 -2.1(12) . . . . ?
C13 C131 C132 C133 -174.3(7) . . . . ?
C131 C132 C133 C134 2.0(13) . . . . ?
C132 C133 C134 C139 176.9(10) . . . . ?
C132 C133 C134 C135 -1.0(14) . . . . ?
C131 C130 C135 C136 -178.4(8) . . . . ?
C131 C130 C135 C134 -0.5(14) . . . . ?
C139 C134 C135 C130 -177.9(9) . . . . ?
C133 C134 C135 C130 0.2(14) . . . . ?
C139 C134 C135 C136 0.2(15) . . . . ?
C133 C134 C135 C136 178.3(8) . . . . ?
C130 C135 C136 C137 178.5(8) . . . . ?
C134 C135 C136 C137 0.6(13) . . . . ?
C135 C136 C137 C138 -1.8(14) . . . . ?
C136 C137 C138 C139 2.2(15) . . . . ?
C133 C134 C139 C138 -177.6(10) . . . . ?
C135 C134 C139 C138 0.3(16) . . . . ?
C137 C138 C139 C134 -1.5(17) . . . . ?
Eu1 O21 C21 C20 -47.7(4) . . . . ?
Eu1 O21 C21 C211 133.8(6) . . . . ?
Eu1 O21 C21 C201 123.0(8) . . . . ?
C23 C20 C21 O21 13.4(5) . . . . ?
C22 C20 C21 O21 -165.5(3) . . . . ?
C23 C20 C21 C211 -168.4(7) . . . . ?
C22 C20 C21 C211 12.7(8) . . . . ?
C23 C20 C21 C201 -157.8(8) . . . . ?
C22 C20 C21 C201 23.2(8) . . . . ?
C21 C20 C22 O22 50.8(4) . . . . ?
C23 C20 C22 O22 -128.2(3) . . . . ?
C21 C20 C22 C221 -128.2(3) . . . . ?
C23 C20 C22 C221 52.9(4) . . . . ?
Eu1 O23 C23 C20 -16.4(5) . . . . ?
Eu1 O23 C23 C231 161.2(2) . . . . ?
C21 C20 C23 O23 17.6(5) . . . . ?
C22 C20 C23 O23 -163.4(3) . . . . ?
C21 C20 C23 C231 -159.7(3) . . . . ?
C22 C20 C23 C231 19.2(5) . . . . ?
C205 C200 C201 C202 -1(2) . . . . ?
C205 C200 C201 C21 -172.9(9) . . . . ?
O21 C21 C201 C202 -138.1(16) . . . . ?
C20 C21 C201 C202 33(2) . . . . ?
O21 C21 C201 C200 33.3(16) . . . . ?
C20 C21 C201 C200 -155.3(10) . . . . ?
C200 C201 C202 C203 -1(3) . . . . ?
C21 C201 C202 C203 169.8(13) . . . . ?
C201 C202 C203 C204 2(2) . . . . ?
C202 C203 C204 C205 -2.6(17) . . . . ?
C202 C203 C204 C209 178.9(9) . . . . ?
C203 C204 C205 C206 -174.7(12) . . . . ?
C209 C204 C205 C206 3.7(17) . . . . ?
C203 C204 C205 C200 1.2(17) . . . . ?
C209 C204 C205 C200 179.6(9) . . . . ?
C201 C200 C205 C206 176.6(14) . . . . ?
C201 C200 C205 C204 0.6(17) . . . . ?
C204 C205 C206 C207 -4.7(18) . . . . ?
C200 C205 C206 C207 179.7(11) . . . . ?
C205 C206 C207 C208 1.3(19) . . . . ?
C206 C207 C208 C209 4(3) . . . . ?
C207 C208 C209 C204 -5(2) . . . . ?
C203 C204 C209 C208 179.2(10) . . . . ?
C205 C204 C209 C208 0.6(14) . . . . ?
C215 C210 C211 C212 1(2) . . . . ?
C215 C210 C211 C21 172.2(9) . . . . ?
O21 C21 C211 C210 -139.7(12) . . . . ?
C20 C21 C211 C210 41.9(17) . . . . ?
O21 C21 C211 C212 30.9(14) . . . . ?
C20 C21 C211 C212 -147.5(9) . . . . ?
C210 C211 C212 C213 -1.3(19) . . . . ?
C21 C211 C212 C213 -172.3(9) . . . . ?
C211 C212 C213 C214 0.8(15) . . . . ?
C212 C213 C214 C219 -179.5(8) . . . . ?
C212 C213 C214 C215 -0.3(11) . . . . ?
C211 C210 C215 C214 -0.8(16) . . . . ?
C211 C210 C215 C216 -179.7(10) . . . . ?
C219 C214 C215 C210 179.5(8) . . . . ?
C213 C214 C215 C210 0.2(11) . . . . ?
C219 C214 C215 C216 -1.5(10) . . . . ?
C213 C214 C215 C216 179.2(6) . . . . ?
C210 C215 C216 C217 178.6(7) . . . . ?
C214 C215 C216 C217 -0.4(8) . . . . ?
C215 C216 C217 C218 1.0(8) . . . . ?
C216 C217 C218 C219 0.2(8) . . . . ?
C215 C214 C219 C218 2.9(12) . . . . ?
C213 C214 C219 C218 -177.9(7) . . . . ?
C217 C218 C219 C214 -2.3(11) . . . . ?
C225 C220 C221 C222 -2.7(5) . . . . ?
C225 C220 C221 C22 172.7(3) . . . . ?
O22 C22 C221 C220 -151.2(3) . . . . ?
C20 C22 C221 C220 27.8(4) . . . . ?
O22 C22 C221 C222 24.2(5) . . . . ?
C20 C22 C221 C222 -156.8(3) . . . . ?
C220 C221 C222 C223 1.0(5) . . . . ?
C22 C221 C222 C223 -174.5(3) . . . . ?
C221 C222 C223 C224 1.6(6) . . . . ?
C222 C223 C224 C229 175.7(4) . . . . ?
C222 C223 C224 C225 -2.5(6) . . . . ?
C223 C224 C225 C226 179.0(3) . . . . ?
C229 C224 C225 C226 0.7(5) . . . . ?
C223 C224 C225 C220 0.8(5) . . . . ?
C229 C224 C225 C220 -177.4(4) . . . . ?
C221 C220 C225 C226 -176.3(3) . . . . ?
C221 C220 C225 C224 1.8(5) . . . . ?
C224 C225 C226 C227 -1.3(6) . . . . ?
C220 C225 C226 C227 176.8(4) . . . . ?
C225 C226 C227 C228 1.1(6) . . . . ?
C226 C227 C228 C229 -0.3(7) . . . . ?
C227 C228 C229 C224 -0.3(7) . . . . ?
C223 C224 C229 C228 -178.1(4) . . . . ?
C225 C224 C229 C228 0.1(6) . . . . ?
C235 C230 C231 C232 0.8(5) . . . . ?
C235 C230 C231 C23 -174.3(3) . . . . ?
O23 C23 C231 C230 20.8(4) . . . . ?
C20 C23 C231 C230 -161.6(3) . . . . ?
O23 C23 C231 C232 -154.1(3) . . . . ?
C20 C23 C231 C232 23.5(5) . . . . ?
C230 C231 C232 C233 0.8(5) . . . . ?
C23 C231 C232 C233 175.7(3) . . . . ?
C231 C232 C233 C234 -1.6(5) . . . . ?
C232 C233 C234 C239 -177.2(3) . . . . ?
C232 C233 C234 C235 0.7(5) . . . . ?
C231 C230 C235 C236 176.9(3) . . . . ?
C231 C230 C235 C234 -1.7(5) . . . . ?
C233 C234 C235 C230 0.9(5) . . . . ?
C239 C234 C235 C230 178.8(3) . . . . ?
C233 C234 C235 C236 -177.7(3) . . . . ?
C239 C234 C235 C236 0.3(5) . . . . ?
C230 C235 C236 C237 -178.2(4) . . . . ?
C234 C235 C236 C237 0.3(6) . . . . ?
C235 C236 C237 C238 0.2(7) . . . . ?
C236 C237 C238 C239 -1.2(8) . . . . ?
C237 C238 C239 C234 1.8(7) . . . . ?
C233 C234 C239 C238 176.6(4) . . . . ?
C235 C234 C239 C238 -1.3(6) . . . . ?
Eu1 O31 C31 C30 -50.7(5) . . . . ?
Eu1 O31 C31 C301 134.5(5) . . . . ?
Eu1 O31 C31 C311 115.6(5) . . . . ?
C33 C30 C31 O31 9.2(5) . . . . ?
C32 C30 C31 O31 -168.4(3) . . . . ?
C33 C30 C31 C301 -177.2(6) . . . . ?
C32 C30 C31 C301 5.2(8) . . . . ?
C33 C30 C31 C311 -157.5(5) . . . . ?
C32 C30 C31 C311 24.9(6) . . . . ?
C33 C30 C32 O32 -131.5(4) . . . . ?
C31 C30 C32 O32 46.1(5) . . . . ?
C33 C30 C32 C321 50.9(5) . . . . ?
C31 C30 C32 C321 -131.6(4) . . . . ?
Eu1 O33 C33 C30 12.9(5) . . . . ?
Eu1 O33 C33 C331 -168.7(2) . . . . ?
C31 C30 C33 O33 10.7(5) . . . . ?
C32 C30 C33 O33 -171.8(3) . . . . ?
C31 C30 C33 C331 -167.6(3) . . . . ?
C32 C30 C33 C331 9.9(5) . . . . ?
C305 C300 C301 C302 -2.3(13) . . . . ?
C305 C300 C301 C31 162.8(7) . . . . ?
O31 C31 C301 C300 -132.0(7) . . . . ?
C30 C31 C301 C300 53.5(10) . . . . ?
O31 C31 C301 C302 32.6(10) . . . . ?
C30 C31 C301 C302 -141.9(7) . . . . ?
C300 C301 C302 C303 1.3(14) . . . . ?
C31 C301 C302 C303 -162.5(7) . . . . ?
C301 C302 C303 C304 2.1(13) . . . . ?
C302 C303 C304 C305 -4.5(15) . . . . ?
C302 C303 C304 C309 176.4(9) . . . . ?
C303 C304 C305 C306 -179.2(9) . . . . ?
C309 C304 C305 C306 -0.1(15) . . . . ?
C303 C304 C305 C300 3.5(15) . . . . ?
C309 C304 C305 C300 -177.4(9) . . . . ?
C301 C300 C305 C304 -0.1(13) . . . . ?
C301 C300 C305 C306 -177.4(8) . . . . ?
C304 C305 C306 C307 0.3(13) . . . . ?
C300 C305 C306 C307 177.6(7) . . . . ?
C305 C306 C307 C308 -0.2(12) . . . . ?
C306 C307 C308 C309 -0.1(15) . . . . ?
C307 C308 C309 C304 0.2(16) . . . . ?
C305 C304 C309 C308 -0.1(16) . . . . ?
C303 C304 C309 C308 178.9(10) . . . . ?
C315 C310 C311 C312 1.3(14) . . . . ?
C315 C310 C311 C31 -171.7(8) . . . . ?
O31 C31 C311 C310 37.8(9) . . . . ?
C30 C31 C311 C310 -154.8(6) . . . . ?
O31 C31 C311 C312 -134.8(8) . . . . ?
C30 C31 C311 C312 32.6(11) . . . . ?
C310 C311 C312 C313 -1.9(14) . . . . ?
C31 C311 C312 C313 170.2(7) . . . . ?
C311 C312 C313 C314 -0.1(13) . . . . ?
C312 C313 C314 C319 -178.7(9) . . . . ?
C312 C313 C314 C315 2.5(13) . . . . ?
C311 C310 C315 C316 178.2(9) . . . . ?
C311 C310 C315 C314 1.1(14) . . . . ?
C319 C314 C315 C316 1.0(15) . . . . ?
C313 C314 C315 C316 179.8(8) . . . . ?
C319 C314 C315 C310 178.2(9) . . . . ?
C313 C314 C315 C310 -2.9(14) . . . . ?
C310 C315 C316 C317 -177.5(9) . . . . ?
C314 C315 C316 C317 -0.4(15) . . . . ?
C315 C316 C317 C318 -0.1(14) . . . . ?
C316 C317 C318 C319 0.2(15) . . . . ?
C317 C318 C319 C314 0.4(16) . . . . ?
C313 C314 C319 C318 -179.8(9) . . . . ?
C315 C314 C319 C318 -1.0(15) . . . . ?
C325 C320 C321 C322 -1.7(6) . . . . ?
C325 C320 C321 C32 175.7(4) . . . . ?
O32 C32 C321 C320 -149.1(4) . . . . ?
C30 C32 C321 C320 28.7(5) . . . . ?
O32 C32 C321 C322 28.4(5) . . . . ?
C30 C32 C321 C322 -153.9(4) . . . . ?
C320 C321 C322 C323 -0.5(7) . . . . ?
C32 C321 C322 C323 -178.0(4) . . . . ?
C321 C322 C323 C324 1.9(8) . . . . ?
C322 C323 C324 C325 -1.1(8) . . . . ?
C322 C323 C324 C329 178.2(5) . . . . ?
C323 C324 C325 C326 179.7(5) . . . . ?
C329 C324 C325 C326 0.3(7) . . . . ?
C323 C324 C325 C320 -1.0(7) . . . . ?
C329 C324 C325 C320 179.6(4) . . . . ?
C321 C320 C325 C326 -178.3(4) . . . . ?
C321 C320 C325 C324 2.4(6) . . . . ?
C324 C325 C326 C327 -1.3(7) . . . . ?
C320 C325 C326 C327 179.4(4) . . . . ?
C325 C326 C327 C328 1.4(8) . . . . ?
C326 C327 C328 C329 -0.4(10) . . . . ?
C327 C328 C329 C324 -0.7(10) . . . . ?
C323 C324 C329 C328 -178.7(6) . . . . ?
C325 C324 C329 C328 0.7(8) . . . . ?
C335 C330 C331 C332 -0.1(5) . . . . ?
C335 C330 C331 C33 -173.7(3) . . . . ?
O33 C33 C331 C330 41.7(4) . . . . ?
C30 C33 C331 C330 -139.9(3) . . . . ?
O33 C33 C331 C332 -131.8(3) . . . . ?
C30 C33 C331 C332 46.7(5) . . . . ?
C330 C331 C332 C333 -2.2(5) . . . . ?
C33 C331 C332 C333 171.1(3) . . . . ?
C331 C332 C333 C334 2.2(6) . . . . ?
C332 C333 C334 C339 -179.4(4) . . . . ?
C332 C333 C334 C335 0.0(6) . . . . ?
C331 C330 C335 C336 -179.8(4) . . . . ?
C331 C330 C335 C334 2.3(5) . . . . ?
C333 C334 C335 C330 -2.3(5) . . . . ?
C339 C334 C335 C330 177.2(3) . . . . ?
C333 C334 C335 C336 179.8(4) . . . . ?
C339 C334 C335 C336 -0.7(5) . . . . ?
C330 C335 C336 C337 -178.5(4) . . . . ?
C334 C335 C336 C337 -0.7(6) . . . . ?
C335 C336 C337 C338 0.5(7) . . . . ?
C336 C337 C338 C339 1.1(7) . . . . ?
C337 C338 C339 C334 -2.5(7) . . . . ?
C333 C334 C339 C338 -178.2(4) . . . . ?
C335 C334 C339 C338 2.3(6) . . . . ?
C3 S1 O1 Eu1 -24.6(3) . . . . ?
C4 S1 O1 Eu1 -128.7(3) . . . . ?
C1 S2 O2 Eu1 -178.1(2) . . . . ?
C2 S2 O2 Eu1 79.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O5 0.84 1.98 2.813(11) 169.9 .
O5 H5 O3 0.84 2.01 2.810(12) 158.7 .

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.074

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

data_mxm272la
_database_code_depnum_ccdc_archive 'CCDC 1876759'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

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

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C106 H75 Gd O11 S2), C2 H6 O S, 1.5(C2 H6 O, H2 O)'
_chemical_formula_sum            'C217 H168 Gd2 O26 S5'
_chemical_formula_weight         3666.30

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'
Gd Gd -8.8380 11.9157 '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                   13.2123(4)
_cell_length_b                   17.3707(5)
_cell_length_c                   20.7312(5)
_cell_angle_alpha                89.738(2)
_cell_angle_beta                 75.704(2)
_cell_angle_gamma                85.603(2)
_cell_volume                     4596.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20106
_cell_measurement_theta_min      2.545
_cell_measurement_theta_max      66.887
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0291813
_diffrn_orient_matrix_UB_12      0.0053248
_diffrn_orient_matrix_UB_13      0.0766134
_diffrn_orient_matrix_UB_21      -0.0200770
_diffrn_orient_matrix_UB_22      -0.0862993
_diffrn_orient_matrix_UB_23      0.0035165
_diffrn_orient_matrix_UB_31      0.1153793
_diffrn_orient_matrix_UB_32      -0.0209238
_diffrn_orient_matrix_UB_33      0.0001481

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0103
0 0 -1 0.0103
-1 -1 0 0.0499
1 1 0 0.0602
0 -1 0 0.0551
0 1 0 0.0384
1 0 0 0.0727
-1 0 0 0.0850
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    5.708
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_absorpt_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            126377
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.345
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_full        66.595
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16220
_reflns_number_gt                12817
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0750P)²+3.0000P] 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         16220
_refine_ls_number_parameters     1446
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.995
_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 0.48426(2) 0.74600(2) 0.35834(2) 0.02922(9) Uani 1 1 d . . . . .
C10 C 0.4679(4) 0.5268(3) 0.3348(2) 0.0360(10) Uani 1 1 d . . . . .
O11 O 0.3752(2) 0.63948(16) 0.38956(15) 0.0356(7) Uani 1 1 d . . . . .
C11 C 0.3933(3) 0.5677(2) 0.3884(2) 0.0308(9) Uani 1 1 d . . . . .
O12 O 0.3728(3) 0.4159(2) 0.33865(18) 0.0504(9) Uani 1 1 d . . . . .
C12 C 0.4579(4) 0.4447(3) 0.3231(2) 0.0409(11) Uani 1 1 d . . . . .
O13 O 0.5749(2) 0.63112(17) 0.30940(15) 0.0355(7) Uani 1 1 d . . . . .
C13 C 0.5460(4) 0.5686(3) 0.2924(2) 0.0364(11) Uani 1 1 d . . . . .
C110 C 0.2356(4) 0.5502(3) 0.4794(2) 0.0354(10) Uani 1 1 d . . . . .
H110 H 0.199801 0.589579 0.459727 0.042 Uiso 1 1 calc R U . . .
C111 C 0.3363(4) 0.5261(2) 0.4488(2) 0.0319(9) Uani 1 1 d . . . . .
C112 C 0.3915(4) 0.4692(2) 0.4784(2) 0.0328(10) Uani 1 1 d . . . . .
H112 H 0.461618 0.452048 0.456706 0.039 Uiso 1 1 calc R U . . .
C113 C 0.3445(4) 0.4387(3) 0.5383(2) 0.0359(10) Uani 1 1 d . . . . .
H113 H 0.383019 0.401194 0.558214 0.043 Uiso 1 1 calc R U . . .
C114 C 0.2401(4) 0.4619(3) 0.5709(2) 0.0371(10) Uani 1 1 d . . . . .
C115 C 0.1828(4) 0.5176(3) 0.5403(2) 0.0395(11) Uani 1 1 d . . . . .
C116 C 0.0774(4) 0.5388(3) 0.5718(3) 0.0495(13) Uani 1 1 d . . . . .
H116 H 0.038766 0.575947 0.551626 0.059 Uiso 1 1 calc R U . . .
C117 C 0.0291(5) 0.5068(3) 0.6313(3) 0.0556(15) Uani 1 1 d . . . . .
H117 H -0.042724 0.520769 0.651440 0.067 Uiso 1 1 calc R U . . .
C118 C 0.0876(4) 0.4529(3) 0.6622(3) 0.0512(13) Uani 1 1 d . . . . .
H118 H 0.055129 0.431687 0.703807 0.061 Uiso 1 1 calc R U . . .
C119 C 0.1897(4) 0.4312(3) 0.6327(2) 0.0443(12) Uani 1 1 d . . . . .
H119 H 0.227689 0.394927 0.654018 0.053 Uiso 1 1 calc R U . . .
C120 C 0.6457(4) 0.3997(3) 0.3113(2) 0.0396(11) Uani 1 1 d . . . . .
H120 H 0.652397 0.443149 0.337184 0.047 Uiso 1 1 calc R U . . .
C121 C 0.5536(5) 0.3921(3) 0.2949(2) 0.0417(12) Uani 1 1 d . . . . .
C122 C 0.5439(6) 0.3281(3) 0.2542(3) 0.0564(16) Uani 1 1 d . . . . .
H122 H 0.479732 0.322853 0.242377 0.068 Uiso 1 1 calc R U . . .
C123 C 0.6252(6) 0.2751(3) 0.2326(3) 0.0628(17) Uani 1 1 d . . . . .
H123 H 0.617955 0.233891 0.204542 0.075 Uiso 1 1 calc R U . . .
C124 C 0.7215(5) 0.2795(3) 0.2508(3) 0.0591(17) Uani 1 1 d . . . . .
C125 C 0.7326(5) 0.3439(3) 0.2906(2) 0.0468(13) Uani 1 1 d . . . . .
C126 C 0.8275(5) 0.3501(3) 0.3097(3) 0.0570(15) Uani 1 1 d . . . . .
H126 H 0.836348 0.393766 0.334571 0.068 Uiso 1 1 calc R U . . .
C127 C 0.9068(5) 0.2925(4) 0.2919(3) 0.0702(19) Uani 1 1 d . . . . .
H127 H 0.969603 0.296401 0.305726 0.084 Uiso 1 1 calc R U . . .
C128 C 0.8978(7) 0.2288(4) 0.2543(4) 0.080(2) Uani 1 1 d . . . . .
H128 H 0.953666 0.189633 0.242758 0.096 Uiso 1 1 calc R U . . .
C129 C 0.8077(7) 0.2228(4) 0.2338(3) 0.083(2) Uani 1 1 d . . . . .
H129 H 0.802640 0.179403 0.207478 0.099 Uiso 1 1 calc R U . . .
C100 C 0.6707(13) 0.5483(7) 0.1865(7) 0.054(3) Uani 0.5 1 d . U P A 2
H100 H 0.716514 0.571960 0.207742 0.065 Uiso 0.5 1 calc R U P A 2
C101 C 0.5720(14) 0.5376(10) 0.2189(9) 0.042(4) Uani 0.5 1 d . U P A 2
C102 C 0.5009(12) 0.5080(7) 0.1896(6) 0.045(3) Uani 0.5 1 d . U P A 2
H102 H 0.430337 0.505708 0.214376 0.054 Uiso 0.5 1 calc R U P A 2
C103 C 0.5305(12) 0.4813(7) 0.1245(6) 0.058(3) Uani 0.5 1 d . U P A 2
H103 H 0.481659 0.458556 0.105069 0.070 Uiso 0.5 1 calc R U P A 2
C104 C 0.6285(15) 0.4879(10) 0.0891(9) 0.057(5) Uani 0.5 1 d . U P A 2
C105 C 0.7067(15) 0.5211(10) 0.1140(8) 0.052(4) Uani 0.5 1 d . U P A 2
C106 C 0.8015(17) 0.5304(12) 0.0786(9) 0.106(6) Uani 0.5 1 d . U P A 2
H106 H 0.851377 0.552853 0.097191 0.127 Uiso 0.5 1 calc R U P A 2
C107 C 0.826(2) 0.5064(13) 0.0137(10) 0.106(6) Uani 0.5 1 d . U P A 2
H107 H 0.892017 0.516578 -0.013714 0.127 Uiso 0.5 1 calc R U P A 2
C108 C 0.7587(17) 0.4679(13) -0.0144(12) 0.083(6) Uani 0.5 1 d . U P A 2
H108 H 0.783598 0.447165 -0.058278 0.099 Uiso 0.5 1 calc R U P A 2
C109 C 0.6626(16) 0.4597(9) 0.0179(9) 0.072(4) Uani 0.5 1 d . U P A 2
H109 H 0.615454 0.436634 -0.002665 0.087 Uiso 0.5 1 calc R U P A 2
C130 C 0.5608(8) 0.5158(5) 0.1817(5) 0.0231(19) Uani 0.5 1 d . U P A 1
H130 H 0.488470 0.508005 0.197287 0.028 Uiso 0.5 1 calc R U P A 1
C131 C 0.6119(12) 0.5438(8) 0.2254(7) 0.027(3) Uani 0.5 1 d . U P A 1
C132 C 0.7217(8) 0.5553(6) 0.2017(5) 0.032(2) Uani 0.5 1 d . U P A 1
H132 H 0.759444 0.574874 0.230735 0.039 Uiso 0.5 1 calc R U P A 1
C133 C 0.7704(9) 0.5376(6) 0.1372(5) 0.042(2) Uani 0.5 1 d . U P A 1
H133 H 0.842478 0.545955 0.121533 0.050 Uiso 0.5 1 calc R U P A 1
C134 C 0.7143(13) 0.5053(9) 0.0897(7) 0.044(4) Uani 0.5 1 d . U P A 1
C135 C 0.6097(12) 0.4982(7) 0.1153(6) 0.033(3) Uani 0.5 1 d . U P A 1
C136 C 0.5537(9) 0.4686(5) 0.0691(5) 0.042(2) Uani 0.5 1 d . U P A 1
H136 H 0.481751 0.459697 0.084726 0.050 Uiso 0.5 1 calc R U P A 1
C137 C 0.6025(11) 0.4538(6) 0.0052(5) 0.047(3) Uani 0.5 1 d . U P A 1
H137 H 0.564069 0.435651 -0.023961 0.057 Uiso 0.5 1 calc R U P A 1
C138 C 0.7089(16) 0.4645(10) -0.0195(8) 0.061(4) Uani 0.5 1 d . U P A 1
H138 H 0.742775 0.453695 -0.064871 0.073 Uiso 0.5 1 calc R U P A 1
C139 C 0.7633(12) 0.4912(8) 0.0235(7) 0.054(3) Uani 0.5 1 d . U P A 1
H139 H 0.835216 0.499910 0.007405 0.065 Uiso 0.5 1 calc R U P A 1
C20 C 0.2431(4) 0.7520(3) 0.2898(2) 0.0340(10) Uani 1 1 d . . . . .
O21 O 0.3122(2) 0.79841(16) 0.37594(14) 0.0314(6) Uani 1 1 d . . . . .
C21 C 0.2350(3) 0.7756(2) 0.3558(2) 0.0320(9) Uani 1 1 d . . . . .
O22 O 0.0746(3) 0.7950(2) 0.27560(17) 0.0477(8) Uani 1 1 d . . . . .
C22 C 0.1462(4) 0.7437(3) 0.2665(2) 0.0396(11) Uani 1 1 d . . . . .
O23 O 0.4267(2) 0.72609(18) 0.26209(14) 0.0334(7) Uani 1 1 d . . . . .
C23 C 0.3430(4) 0.7375(2) 0.2438(2) 0.0316(9) Uani 1 1 d . . . . .
C200 C 0.1106(17) 0.8063(13) 0.4589(13) 0.030(5) Uani 0.292(9) 1 d . U P B 2
H200 H 0.154394 0.847201 0.459167 0.036 Uiso 0.292(9) 1 calc R U P B 2
C201 C 0.128(3) 0.7557(17) 0.4068(17) 0.031(8) Uani 0.292(9) 1 d . U P B 2
C202 C 0.0703(17) 0.6935(13) 0.4016(11) 0.034(5) Uani 0.292(9) 1 d . U P B 2
H202 H 0.087194 0.660795 0.363263 0.040 Uiso 0.292(9) 1 calc R U P B 2
C203 C -0.0103(13) 0.6820(12) 0.4535(9) 0.036(4) Uani 0.292(9) 1 d . U P B 2
H203 H -0.050547 0.639222 0.452246 0.043 Uiso 0.292(9) 1 calc R U P B 2
C204 C -0.0378(15) 0.7327(15) 0.5112(13) 0.040(5) Uani 0.292(9) 1 d . U P B 2
C205 C 0.018(2) 0.7938(15) 0.5166(10) 0.034(5) Uani 0.292(9) 1 d . U P B 2
C206 C -0.0033(16) 0.8382(12) 0.5738(9) 0.052(5) Uani 0.292(9) 1 d . U P B 2
H206 H 0.040579 0.877661 0.578276 0.063 Uiso 0.292(9) 1 calc R U P B 2
C207 C -0.0880(17) 0.8245(12) 0.6241(10) 0.058(5) Uani 0.292(9) 1 d . U P B 2
H207 H -0.105611 0.856536 0.662885 0.070 Uiso 0.292(9) 1 calc R U P B 2
C208 C -0.146(2) 0.7666(15) 0.6193(15) 0.064(7) Uani 0.292(9) 1 d . U P B 2
H208 H -0.205694 0.760250 0.655044 0.077 Uiso 0.292(9) 1 calc R U P B 2
C209 C -0.127(2) 0.7147(14) 0.5659(12) 0.055(6) Uani 0.292(9) 1 d . U P B 2
H209 H -0.166689 0.671862 0.564872 0.066 Uiso 0.292(9) 1 calc R U P B 2
C210 C 0.0701(6) 0.7207(5) 0.4214(4) 0.0274(18) Uani 0.708(9) 1 d . U P B 1
H210 H 0.078718 0.681903 0.387903 0.033 Uiso 0.708(9) 1 calc R U P B 1
C211 C 0.1395(9) 0.7782(7) 0.4123(6) 0.026(2) Uani 0.708(9) 1 d . U P B 1
C212 C 0.1240(7) 0.8356(6) 0.4648(5) 0.035(2) Uani 0.708(9) 1 d . U P B 1
H212 H 0.170900 0.875236 0.460194 0.042 Uiso 0.708(9) 1 calc R U P B 1
C213 C 0.0444(6) 0.8345(5) 0.5204(4) 0.0374(18) Uani 0.708(9) 1 d . U P B 1
H213 H 0.036717 0.873328 0.553750 0.045 Uiso 0.708(9) 1 calc R U P B 1
C214 C -0.0283(8) 0.7761(6) 0.5298(4) 0.0363(19) Uani 0.708(9) 1 d . U P B 1
C215 C -0.0145(6) 0.7185(5) 0.4799(5) 0.0298(17) Uani 0.708(9) 1 d . U P B 1
C216 C -0.0844(5) 0.6595(4) 0.4896(3) 0.0364(17) Uani 0.708(9) 1 d . U P B 1
H216 H -0.075960 0.620145 0.456559 0.044 Uiso 0.708(9) 1 calc R U P B 1
C217 C -0.1649(6) 0.6583(4) 0.5464(4) 0.0434(19) Uani 0.708(9) 1 d . U P B 1
H217 H -0.212049 0.618762 0.552047 0.052 Uiso 0.708(9) 1 calc R U P B 1
C218 C -0.1772(7) 0.7164(5) 0.5965(5) 0.050(2) Uani 0.708(9) 1 d . U P B 1
H218 H -0.231232 0.715049 0.636349 0.060 Uiso 0.708(9) 1 calc R U P B 1
C219 C -0.1103(6) 0.7741(5) 0.5867(4) 0.043(2) Uani 0.708(9) 1 d . U P B 1
H219 H -0.120093 0.813880 0.619445 0.052 Uiso 0.708(9) 1 calc R U P B 1
C220 C 0.1855(4) 0.6019(3) 0.2474(2) 0.0412(11) Uani 1 1 d . . . . .
H220 H 0.233946 0.602908 0.274455 0.049 Uiso 1 1 calc R U . . .
C221 C 0.1355(4) 0.6696(3) 0.2339(2) 0.0411(11) Uani 1 1 d . . . . .
C222 C 0.0674(4) 0.6691(4) 0.1908(3) 0.0500(13) Uani 1 1 d . . . . .
H222 H 0.033589 0.716022 0.180172 0.060 Uiso 1 1 calc R U . . .
C223 C 0.0509(5) 0.6005(4) 0.1645(3) 0.0594(15) Uani 1 1 d . . . . .
H223 H 0.006289 0.600833 0.134888 0.071 Uiso 1 1 calc R U . . .
C224 C 0.0972(5) 0.5298(4) 0.1798(3) 0.0541(14) Uani 1 1 d . . . . .
C225 C 0.1669(4) 0.5300(3) 0.2220(3) 0.0480(13) Uani 1 1 d . . . . .
C226 C 0.2138(5) 0.4590(3) 0.2392(3) 0.0549(14) Uani 1 1 d . . . . .
H226 H 0.261294 0.459048 0.266918 0.066 Uiso 1 1 calc R U . . .
C227 C 0.1906(6) 0.3907(4) 0.2159(3) 0.0683(18) Uani 1 1 d . . . . .
H227 H 0.222008 0.343235 0.227373 0.082 Uiso 1 1 calc R U . . .
C228 C 0.1199(6) 0.3908(4) 0.1748(4) 0.077(2) Uani 1 1 d . . . . .
H228 H 0.103730 0.343016 0.159330 0.092 Uiso 1 1 calc R U . . .
C229 C 0.0745(6) 0.4576(4) 0.1568(4) 0.0723(19) Uani 1 1 d . . . . .
H229 H 0.027532 0.456038 0.128847 0.087 Uiso 1 1 calc R U . . .
C230 C 0.4473(4) 0.7025(3) 0.1306(2) 0.0353(10) Uani 1 1 d . . . . .
H230 H 0.494589 0.674178 0.151415 0.042 Uiso 1 1 calc R U . . .
C231 C 0.3571(4) 0.7383(2) 0.1695(2) 0.0322(9) Uani 1 1 d . . . . .
C232 C 0.2861(4) 0.7791(3) 0.1381(2) 0.0391(11) Uani 1 1 d . . . . .
H232 H 0.223894 0.804996 0.164559 0.047 Uiso 1 1 calc R U . . .
C233 C 0.3055(4) 0.7819(3) 0.0706(2) 0.0441(12) Uani 1 1 d . . . . .
H233 H 0.255389 0.808012 0.050710 0.053 Uiso 1 1 calc R U . . .
C234 C 0.3992(5) 0.7464(3) 0.0295(2) 0.0443(12) Uani 1 1 d . . . . .
C235 C 0.4723(4) 0.7066(3) 0.0604(2) 0.0404(11) Uani 1 1 d . . . . .
C236 C 0.5673(5) 0.6731(3) 0.0196(3) 0.0538(14) Uani 1 1 d . . . . .
H236 H 0.616238 0.645312 0.039441 0.065 Uiso 1 1 calc R U . . .
C237 C 0.5897(6) 0.6804(4) -0.0486(3) 0.0644(17) Uani 1 1 d . . . . .
H237 H 0.654093 0.658120 -0.075470 0.077 Uiso 1 1 calc R U . . .
C238 C 0.5177(6) 0.7206(4) -0.0781(3) 0.072(2) Uani 1 1 d . . . . .
H238 H 0.534477 0.726140 -0.125030 0.087 Uiso 1 1 calc R U . . .
C239 C 0.4247(5) 0.7518(3) -0.0413(3) 0.0531(14) Uani 1 1 d . . . . .
H239 H 0.376042 0.777334 -0.062715 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4514(4) 0.9639(3) 0.3415(2) 0.0386(11) Uani 1 1 d . . . . .
O31 O 0.4789(3) 0.86585(18) 0.41602(15) 0.0411(8) Uani 1 1 d . . . . .
C31 C 0.4357(4) 0.9308(3) 0.4057(2) 0.0409(11) Uani 1 1 d . . . . .
O32 O 0.4288(3) 1.0976(2) 0.3716(2) 0.0622(11) Uani 1 1 d . . . . .
C32 C 0.4132(4) 1.0465(3) 0.3355(3) 0.0469(13) Uani 1 1 d . . . . .
O33 O 0.5292(2) 0.84869(17) 0.28379(14) 0.0352(7) Uani 1 1 d . . . . .
C33 C 0.5056(4) 0.9203(2) 0.2842(2) 0.0330(10) Uani 1 1 d . . . . .
C300 C 0.2766(13) 0.9909(7) 0.4751(6) 0.035(3) Uani 0.490(10) 1 d . U P C 2
H300 H 0.254656 1.000692 0.435276 0.042 Uiso 0.490(10) 1 calc R U P C 2
C301 C 0.3787(12) 0.9630(9) 0.4717(8) 0.032(3) Uani 0.490(10) 1 d . U P C 2
C302 C 0.4132(11) 0.9511(6) 0.5307(5) 0.040(3) Uani 0.490(10) 1 d . U P C 2
H302 H 0.483915 0.933251 0.528062 0.048 Uiso 0.490(10) 1 calc R U P C 2
C303 C 0.3455(10) 0.9651(6) 0.5907(5) 0.037(3) Uani 0.490(10) 1 d . U P C 2
H303 H 0.370372 0.958184 0.629785 0.045 Uiso 0.490(10) 1 calc R U P C 2
C304 C 0.2383(16) 0.9898(11) 0.5974(9) 0.043(5) Uani 0.490(10) 1 d . U P C 2
C305 C 0.2037(10) 1.0051(6) 0.5385(7) 0.036(3) Uani 0.490(10) 1 d . U P C 2
C306 C 0.0989(9) 1.0310(6) 0.5445(6) 0.045(3) Uani 0.490(10) 1 d . U P C 2
H306 H 0.075031 1.041820 0.505542 0.054 Uiso 0.490(10) 1 calc R U P C 2
C307 C 0.0310(11) 1.0411(6) 0.6050(6) 0.051(3) Uani 0.490(10) 1 d . U P C 2
H307 H -0.040131 1.058718 0.608789 0.061 Uiso 0.490(10) 1 calc R U P C 2
C308 C 0.0673(13) 1.0250(8) 0.6620(10) 0.053(4) Uani 0.490(10) 1 d . U P C 2
H308 H 0.019270 1.032023 0.704370 0.064 Uiso 0.490(10) 1 calc R U P C 2
C309 C 0.1656(10) 1.0004(6) 0.6594(6) 0.046(3) Uani 0.490(10) 1 d . U P C 2
H309 H 0.186914 0.990009 0.699344 0.056 Uiso 0.490(10) 1 calc R U P C 2
C310 C 0.3548(10) 0.9577(5) 0.5242(5) 0.034(2) Uani 0.510(10) 1 d . U P C 1
H310 H 0.419914 0.935619 0.530065 0.041 Uiso 0.510(10) 1 calc R U P C 1
C311 C 0.3418(15) 0.9683(8) 0.4613(7) 0.032(3) Uani 0.510(10) 1 d . U P C 1
C312 C 0.2452(10) 1.0031(7) 0.4508(7) 0.044(3) Uani 0.510(10) 1 d . U P C 1
H312 H 0.236850 1.012007 0.407103 0.053 Uiso 0.510(10) 1 calc R U P C 1
C313 C 0.1647(10) 1.0234(6) 0.5060(6) 0.048(3) Uani 0.510(10) 1 d . U P C 1
H313 H 0.100161 1.045824 0.499567 0.058 Uiso 0.510(10) 1 calc R U P C 1
C314 C 0.1748(10) 1.0119(7) 0.5717(8) 0.044(3) Uani 0.510(10) 1 d . U P C 1
C315 C 0.2716(14) 0.9795(9) 0.5816(8) 0.034(4) Uani 0.510(10) 1 d . U P C 1
C316 C 0.2819(9) 0.9664(6) 0.6460(5) 0.048(3) Uani 0.510(10) 1 d . U P C 1
H316 H 0.346588 0.944528 0.652805 0.058 Uiso 0.510(10) 1 calc R U P C 1
C317 C 0.1997(11) 0.9847(7) 0.6996(6) 0.060(3) Uani 0.510(10) 1 d . U P C 1
H317 H 0.207147 0.975193 0.743469 0.072 Uiso 0.510(10) 1 calc R U P C 1
C318 C 0.1031(14) 1.0180(9) 0.6896(8) 0.066(4) Uani 0.510(10) 1 d . U P C 1
H318 H 0.046541 1.031103 0.727118 0.079 Uiso 0.510(10) 1 calc R U P C 1
C319 C 0.0903(13) 1.0316(9) 0.6269(9) 0.060(4) Uani 0.510(10) 1 d . U P C 1
H319 H 0.025527 1.053908 0.620698 0.072 Uiso 0.510(10) 1 calc R U P C 1
C320 C 0.2914(5) 1.0148(4) 0.2685(3) 0.0647(17) Uani 1 1 d . . . . .
H320 H 0.292268 0.963925 0.285439 0.078 Uiso 1 1 calc R U . . .
C321 C 0.3508(5) 1.0661(4) 0.2860(3) 0.0576(15) Uani 1 1 d . . . . .
C322 C 0.3513(7) 1.1420(5) 0.2602(4) 0.089(3) Uani 1 1 d . . . . .
H322 H 0.393047 1.178297 0.273258 0.107 Uiso 1 1 calc R U . . .
C323 C 0.2907(8) 1.1632(5) 0.2160(4) 0.099(3) Uani 1 1 d . . . . .
H323 H 0.292153 1.213594 0.197918 0.119 Uiso 1 1 calc R U . . .
C324 C 0.2289(7) 1.1114(6) 0.1985(4) 0.088(3) Uani 1 1 d . . . . .
C325 C 0.2243(6) 1.0374(5) 0.2229(3) 0.079(2) Uani 1 1 d . . . . .
C326 C 0.1617(6) 0.9844(6) 0.2063(4) 0.088(2) Uani 1 1 d . . . . .
H326 H 0.161436 0.933450 0.223073 0.106 Uiso 1 1 calc R U . . .
C327 C 0.0981(8) 1.0095(7) 0.1632(5) 0.108(3) Uani 1 1 d . U . . .
H327 H 0.052709 0.975717 0.150678 0.129 Uiso 1 1 calc R U . . .
C328 C 0.1034(8) 1.0833(9) 0.1399(5) 0.119(4) Uani 1 1 d . . . . .
H328 H 0.059181 1.098046 0.111456 0.143 Uiso 1 1 calc R U . . .
C329 C 0.1623(9) 1.1362(7) 0.1523(5) 0.108(3) Uani 1 1 d . . . . .
H329 H 0.162607 1.186075 0.133318 0.130 Uiso 1 1 calc R U . . .
C330 C 0.5325(4) 0.9199(3) 0.1622(2) 0.0401(11) Uani 1 1 d . . . . .
H330 H 0.495179 0.874687 0.167682 0.048 Uiso 1 1 calc R U . . .
C331 C 0.5435(4) 0.9579(3) 0.2173(2) 0.0351(10) Uani 1 1 d . . . . .
C332 C 0.5966(4) 1.0261(3) 0.2105(2) 0.0409(11) Uani 1 1 d . . . . .
H332 H 0.601100 1.053876 0.248989 0.049 Uiso 1 1 calc R U . . .
C333 C 0.6414(4) 1.0520(3) 0.1486(3) 0.0473(12) Uani 1 1 d . . . . .
H333 H 0.679073 1.096951 0.144490 0.057 Uiso 1 1 calc R U . . .
C334 C 0.6329(4) 1.0135(3) 0.0903(3) 0.0446(12) Uani 1 1 d . . . . .
C335 C 0.5755(4) 0.9462(3) 0.0971(2) 0.0415(11) Uani 1 1 d . . . . .
C336 C 0.5666(5) 0.9084(3) 0.0392(3) 0.0553(14) Uani 1 1 d . . . . .
H336 H 0.528762 0.863488 0.043138 0.066 Uiso 1 1 calc R U . . .
C337 C 0.6110(6) 0.9348(4) -0.0223(3) 0.0640(17) Uani 1 1 d . . . . .
H337 H 0.603192 0.908791 -0.060805 0.077 Uiso 1 1 calc R U . . .
C338 C 0.6683(6) 1.0003(4) -0.0290(3) 0.0646(17) Uani 1 1 d . . . . .
H338 H 0.699557 1.018451 -0.072087 0.078 Uiso 1 1 calc R U . . .
C339 C 0.6793(5) 1.0379(3) 0.0256(3) 0.0557(15) Uani 1 1 d . . . . .
H339 H 0.719158 1.081760 0.020163 0.067 Uiso 1 1 calc R U . . .
S1 S 0.41790(10) 0.69639(6) 0.53583(5) 0.0367(3) Uani 1 1 d . . . . .
O1 O 0.4864(3) 0.71120(19) 0.46760(14) 0.0408(8) Uani 1 1 d . . . . .
C1 C 0.8519(5) 0.7796(4) 0.3544(4) 0.0717(19) Uani 1 1 d . . . . .
H1A H 0.893884 0.812894 0.373514 0.108 Uiso 1 1 calc R U . . .
H1B H 0.877920 0.777667 0.305839 0.108 Uiso 1 1 calc R U . . .
H1C H 0.857203 0.727370 0.372023 0.108 Uiso 1 1 calc R U . . .
C2 C 0.6962(5) 0.8107(4) 0.4636(3) 0.0629(16) Uani 1 1 d . . . . .
H2A H 0.746541 0.839960 0.478946 0.094 Uiso 1 1 calc R U . . .
H2B H 0.704139 0.756509 0.476014 0.094 Uiso 1 1 calc R U . . .
H2C H 0.624817 0.832263 0.484323 0.094 Uiso 1 1 calc R U . . .
S2 S 0.71965(10) 0.81697(7) 0.37568(7) 0.0478(3) Uani 1 1 d . . . . .
O2 O 0.6623(3) 0.75262(19) 0.35452(17) 0.0435(8) Uani 1 1 d . . . . .
C3 C 0.2972(4) 0.7510(3) 0.5401(3) 0.0461(12) Uani 1 1 d . . . . .
H3A H 0.255744 0.754319 0.586383 0.069 Uiso 1 1 calc R U . . .
H3B H 0.258234 0.725676 0.512709 0.069 Uiso 1 1 calc R U . . .
H3C H 0.310818 0.803035 0.523497 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4671(5) 0.7536(3) 0.5905(3) 0.0534(14) Uani 1 1 d . . . . .
H4A H 0.420042 0.753836 0.635158 0.080 Uiso 1 1 calc R U . . .
H4B H 0.471469 0.806515 0.574105 0.080 Uiso 1 1 calc R U . . .
H4C H 0.537050 0.731792 0.592249 0.080 Uiso 1 1 calc R U . . .
S3 S -0.1820(2) 0.75756(16) 0.16852(13) 0.0517(6) Uani 0.5 1 d . . P D 1
O3 O -0.0939(6) 0.7538(6) 0.1064(4) 0.074(3) Uani 0.5 1 d . . P D 1
C5 C -0.2970(8) 0.7518(6) 0.1497(6) 0.052(3) Uani 0.5 1 d . . P D 1
H5A H -0.301124 0.699579 0.133401 0.078 Uiso 0.5 1 calc R U P D 1
H5B H -0.303381 0.789189 0.115087 0.078 Uiso 0.5 1 calc R U P D 1
H5C H -0.353954 0.763348 0.189547 0.078 Uiso 0.5 1 calc R U P D 1
C6 C -0.2045(10) 0.8542(8) 0.1967(6) 0.061(3) Uani 0.5 1 d . . P D 1
H6A H -0.142287 0.870101 0.209222 0.091 Uiso 0.5 1 calc R U P D 1
H6B H -0.264679 0.858960 0.235486 0.091 Uiso 0.5 1 calc R U P D 1
H6C H -0.219018 0.887227 0.161120 0.091 Uiso 0.5 1 calc R U P D 1
O4 O 0.1713(7) 0.8019(5) -0.0642(4) 0.0554(19) Uani 0.5 1 d . . P E 1
H4 H 0.129999 0.827898 -0.033210 0.083 Uiso 0.5 1 calc R U P E 1
C41 C 0.1559(11) 0.7219(7) -0.0545(6) 0.064(4) Uani 0.5 1 d . . P E 1
H41A H 0.163967 0.709312 -0.009298 0.077 Uiso 0.5 1 calc R U P E 1
H41B H 0.214398 0.692734 -0.086325 0.077 Uiso 0.5 1 calc R U P E 1
C42 C 0.0581(10) 0.6904(8) -0.0609(6) 0.062(3) Uani 0.5 1 d . . P E 1
H42A H 0.061641 0.634759 -0.052523 0.094 Uiso 0.5 1 calc R U P E 1
H42B H -0.001529 0.716054 -0.028353 0.094 Uiso 0.5 1 calc R U P E 1
H42C H 0.049248 0.699361 -0.105910 0.094 Uiso 0.5 1 calc R U P E 1
O5 O 0.0248(10) 0.8705(7) 0.0461(6) 0.036(3) Uiso 0.25 1 d . . P F -1
H5 H -0.011886 0.841313 0.073068 0.054 Uiso 0.25 1 calc R U P F -1
C51 C -0.0427(15) 0.9380(10) 0.0324(9) 0.034(4) Uiso 0.25 1 d . . P F -1
H51A H -0.097973 0.920212 0.012701 0.041 Uiso 0.25 1 calc R U P F -1
H51B H -0.076941 0.966174 0.074486 0.041 Uiso 0.25 1 calc R U P F -1
C52 C 0.0216(16) 0.9892(12) -0.0136(10) 0.044(5) Uiso 0.25 1 d . . P F -1
H52A H -0.022582 1.033768 -0.022733 0.066 Uiso 0.25 1 calc R U P F -1
H52B H 0.075834 1.007030 0.006324 0.066 Uiso 0.25 1 calc R U P F -1
H52C H 0.054858 0.961188 -0.055301 0.066 Uiso 0.25 1 calc R U P F -1
O1W O -0.1873(17) 0.8260(12) 0.1207(11) 0.087(6) Uiso 0.25 1 d . . P G 2
O2W O -0.2079(17) 0.7286(12) 0.0981(10) 0.082(5) Uiso 0.25 1 d . . P H 3
O3W O 0.098(2) 0.7964(17) -0.0183(15) 0.120(9) Uiso 0.25 1 d . . P I 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
Gd1 O21 2.325(3) . ?
Gd1 O23 2.340(3) . ?
Gd1 O13 2.345(3) . ?
Gd1 O2 2.346(3) . ?
Gd1 O1 2.348(3) . ?
Gd1 O33 2.368(3) . ?
Gd1 O31 2.393(3) . ?
Gd1 O11 2.420(3) . ?
C10 C13 1.423(7) . ?
C10 C11 1.439(6) . ?
C10 C12 1.470(7) . ?
O11 C11 1.250(5) . ?
C11 C111 1.506(6) . ?
O12 C12 1.234(7) . ?
C12 C121 1.496(7) . ?
O13 C13 1.258(6) . ?
C13 C131 1.491(14) . ?
C13 C101 1.56(2) . ?
C110 C111 1.359(7) . ?
C110 C115 1.420(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.412(6) . ?
C112 C113 1.368(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.407(7) . ?
C113 H113 0.9500 . ?
C114 C119 1.413(7) . ?
C114 C115 1.426(6) . ?
C115 C116 1.406(7) . ?
C116 C117 1.378(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.419(8) . ?
C117 H117 0.9500 . ?
C118 C119 1.362(8) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C121 1.358(8) . ?
C120 C125 1.425(7) . ?
C120 H120 0.9500 . ?
C121 C122 1.431(7) . ?
C122 C123 1.347(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.421(10) . ?
C123 H123 0.9500 . ?
C124 C129 1.423(9) . ?
C124 C125 1.431(8) . ?
C125 C126 1.416(9) . ?
C126 C127 1.373(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.385(11) . ?
C127 H127 0.9500 . ?
C128 C129 1.369(12) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C100 C101 1.34(2) . ?
C100 C105 1.52(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.37(2) . ?
C102 C103 1.381(17) . ?
C102 H102 0.9500 . ?
C103 C104 1.33(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.42(3) . ?
C104 C109 1.51(2) . ?
C105 C106 1.31(3) . ?
C106 C107 1.36(3) . ?
C106 H106 0.9500 . ?
C107 C108 1.38(3) . ?
C107 H107 0.9500 . ?
C108 C109 1.30(3) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C130 C131 1.368(15) . ?
C130 C135 1.392(16) . ?
C130 H130 0.9500 . ?
C131 C132 1.442(17) . ?
C132 C133 1.358(13) . ?
C132 H132 0.9500 . ?
C133 C134 1.504(19) . ?
C133 H133 0.9500 . ?
C134 C135 1.37(2) . ?
C134 C139 1.379(19) . ?
C135 C136 1.463(16) . ?
C136 C137 1.339(14) . ?
C136 H136 0.9500 . ?
C137 C138 1.40(2) . ?
C137 H137 0.9500 . ?
C138 C139 1.38(2) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C20 C21 1.407(6) . ?
C20 C23 1.430(7) . ?
C20 C22 1.493(7) . ?
O21 C21 1.282(5) . ?
C21 C211 1.493(13) . ?
C21 C201 1.60(4) . ?
O22 C22 1.228(6) . ?
C22 C221 1.488(7) . ?
O23 C23 1.257(5) . ?
C23 C231 1.506(6) . ?
C200 C201 1.36(4) . ?
C200 C205 1.52(3) . ?
C200 H200 0.9500 . ?
C201 C202 1.39(3) . ?
C202 C203 1.34(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.44(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.36(3) . ?
C204 C209 1.47(4) . ?
C205 C206 1.38(3) . ?
C206 C207 1.36(3) . ?
C206 H206 0.9500 . ?
C207 C208 1.33(4) . ?
C207 H207 0.9500 . ?
C208 C209 1.39(4) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
C210 C211 1.388(13) . ?
C210 C215 1.435(13) . ?
C210 H210 0.9500 . ?
C211 C212 1.445(14) . ?
C212 C213 1.356(12) . ?
C212 H212 0.9500 . ?
C213 C214 1.431(12) . ?
C213 H213 0.9500 . ?
C214 C219 1.393(13) . ?
C214 C215 1.410(13) . ?
C215 C216 1.413(10) . ?
C216 C217 1.379(10) . ?
C216 H216 0.9500 . ?
C217 C218 1.423(12) . ?
C217 H217 0.9500 . ?
C218 C219 1.369(13) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 C221 1.368(7) . ?
C220 C225 1.419(7) . ?
C220 H220 0.9500 . ?
C221 C222 1.417(7) . ?
C222 C223 1.367(8) . ?
C222 H222 0.9500 . ?
C223 C224 1.401(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.418(8) . ?
C224 C229 1.423(9) . ?
C225 C226 1.421(8) . ?
C226 C227 1.368(9) . ?
C226 H226 0.9500 . ?
C227 C228 1.411(11) . ?
C227 H227 0.9500 . ?
C228 C229 1.358(11) . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
C230 C231 1.369(7) . ?
C230 C235 1.413(6) . ?
C230 H230 0.9500 . ?
C231 C232 1.414(7) . ?
C232 C233 1.360(7) . ?
C232 H232 0.9500 . ?
C233 C234 1.415(8) . ?
C233 H233 0.9500 . ?
C234 C235 1.422(7) . ?
C234 C239 1.427(7) . ?
C235 C236 1.413(8) . ?
C236 C237 1.378(8) . ?
C236 H236 0.9500 . ?
C237 C238 1.395(9) . ?
C237 H237 0.9500 . ?
C238 C239 1.350(9) . ?
C238 H238 0.9500 . ?
C239 H239 0.9500 . ?
C30 C33 1.416(7) . ?
C30 C31 1.421(7) . ?
C30 C32 1.498(7) . ?
O31 C31 1.266(6) . ?
C31 C301 1.479(16) . ?
C31 C311 1.572(18) . ?
O32 C32 1.226(7) . ?
C32 C321 1.492(9) . ?
O33 C33 1.258(5) . ?
C33 C331 1.517(6) . ?
C300 C301 1.384(19) . ?
C300 C305 1.43(2) . ?
C300 H300 0.9500 . ?
C301 C302 1.415(19) . ?
C302 C303 1.353(15) . ?
C302 H302 0.9500 . ?
C303 C304 1.42(2) . ?
C303 H303 0.9500 . ?
C304 C309 1.41(2) . ?
C304 C305 1.42(3) . ?
C305 C306 1.398(18) . ?
C306 C307 1.354(17) . ?
C306 H306 0.9500 . ?
C307 C308 1.40(2) . ?
C307 H307 0.9500 . ?
C308 C309 1.32(2) . ?
C308 H308 0.9500 . ?
C309 H309 0.9500 . ?
C310 C311 1.367(17) . ?
C310 C315 1.44(2) . ?
C310 H310 0.9500 . ?
C311 C312 1.435(19) . ?
C312 C313 1.382(17) . ?
C312 H312 0.9500 . ?
C313 C314 1.413(19) . ?
C313 H313 0.9500 . ?
C314 C319 1.41(2) . ?
C314 C315 1.42(2) . ?
C315 C316 1.39(2) . ?
C316 C317 1.368(16) . ?
C316 H316 0.9500 . ?
C317 C318 1.42(2) . ?
C317 H317 0.9500 . ?
C318 C319 1.37(2) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C320 C321 1.338(10) . ?
C320 C325 1.480(10) . ?
C320 H320 0.9500 . ?
C321 C322 1.419(10) . ?
C322 C323 1.391(12) . ?
C322 H322 0.9500 . ?
C323 C324 1.367(13) . ?
C323 H323 0.9500 . ?
C324 C325 1.378(12) . ?
C324 C329 1.495(13) . ?
C325 C326 1.381(12) . ?
C326 C327 1.417(12) . ?
C326 H326 0.9500 . ?
C327 C328 1.369(16) . ?
C327 H327 0.9500 . ?
C328 C329 1.313(15) . ?
C328 H328 0.9500 . ?
C329 H329 0.9500 . ?
C330 C331 1.365(7) . ?
C330 C335 1.418(7) . ?
C330 H330 0.9500 . ?
C331 C332 1.412(7) . ?
C332 C333 1.364(7) . ?
C332 H332 0.9500 . ?
C333 C334 1.417(8) . ?
C333 H333 0.9500 . ?
C334 C339 1.409(7) . ?
C334 C335 1.429(7) . ?
C335 C336 1.406(8) . ?
C336 C337 1.359(8) . ?
C336 H336 0.9500 . ?
C337 C338 1.404(10) . ?
C337 H337 0.9500 . ?
C338 C339 1.353(9) . ?
C338 H338 0.9500 . ?
C339 H339 0.9500 . ?
S1 O1 1.512(3) . ?
S1 C3 1.775(5) . ?
S1 C4 1.779(5) . ?
C1 S2 1.765(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 S2 1.776(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 O2 1.521(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
S3 O3 1.507(8) . ?
S3 C5 1.669(12) . ?
S3 C6 1.758(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O4 C41 1.427(13) . ?
O4 H4 0.8400 . ?
C41 C42 1.477(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 C51 1.49(2) . ?
O5 H5 0.8400 . ?
C51 C52 1.46(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O21 Gd1 O23 71.39(10) . . ?
O21 Gd1 O13 134.30(11) . . ?
O23 Gd1 O13 74.04(11) . . ?
O21 Gd1 O2 153.28(11) . . ?
O23 Gd1 O2 121.71(11) . . ?
O13 Gd1 O2 71.93(12) . . ?
O21 Gd1 O1 99.92(11) . . ?
O23 Gd1 O1 149.51(12) . . ?
O13 Gd1 O1 94.93(11) . . ?
O2 Gd1 O1 79.28(12) . . ?
O21 Gd1 O33 86.27(10) . . ?
O23 Gd1 O33 70.17(11) . . ?
O13 Gd1 O33 109.00(10) . . ?
O2 Gd1 O33 78.15(12) . . ?
O1 Gd1 O33 139.73(12) . . ?
O21 Gd1 O31 74.84(11) . . ?
O23 Gd1 O31 127.15(11) . . ?
O13 Gd1 O31 150.83(12) . . ?
O2 Gd1 O31 79.23(12) . . ?
O1 Gd1 O31 75.12(11) . . ?
O33 Gd1 O31 68.18(10) . . ?
O21 Gd1 O11 73.94(10) . . ?
O23 Gd1 O11 77.82(11) . . ?
O13 Gd1 O11 70.27(10) . . ?
O2 Gd1 O11 129.29(11) . . ?
O1 Gd1 O11 71.69(12) . . ?
O33 Gd1 O11 146.44(11) . . ?
O31 Gd1 O11 128.90(11) . . ?
C13 C10 C11 118.5(4) . . ?
C13 C10 C12 122.0(4) . . ?
C11 C10 C12 119.4(4) . . ?
C11 O11 Gd1 133.8(3) . . ?
O11 C11 C10 122.9(4) . . ?
O11 C11 C111 115.8(4) . . ?
C10 C11 C111 121.2(4) . . ?
O12 C12 C10 122.3(5) . . ?
O12 C12 C121 117.8(4) . . ?
C10 C12 C121 119.9(5) . . ?
C13 O13 Gd1 133.4(3) . . ?
O13 C13 C10 123.3(4) . . ?
O13 C13 C131 109.6(7) . . ?
C10 C13 C131 126.9(7) . . ?
O13 C13 C101 124.0(7) . . ?
C10 C13 C101 111.4(7) . . ?
C111 C110 C115 121.4(4) . . ?
C111 C110 H110 119.3 . . ?
C115 C110 H110 119.3 . . ?
C110 C111 C112 119.9(4) . . ?
C110 C111 C11 119.8(4) . . ?
C112 C111 C11 119.8(4) . . ?
C113 C112 C111 120.3(4) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C112 C113 C114 121.0(4) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
C113 C114 C119 122.2(4) . . ?
C113 C114 C115 119.0(4) . . ?
C119 C114 C115 118.8(4) . . ?
C116 C115 C110 122.8(4) . . ?
C116 C115 C114 119.0(4) . . ?
C110 C115 C114 118.2(4) . . ?
C117 C116 C115 121.2(5) . . ?
C117 C116 H116 119.4 . . ?
C115 C116 H116 119.4 . . ?
C116 C117 C118 119.3(5) . . ?
C116 C117 H117 120.3 . . ?
C118 C117 H117 120.3 . . ?
C119 C118 C117 120.6(5) . . ?
C119 C118 H118 119.7 . . ?
C117 C118 H118 119.7 . . ?
C118 C119 C114 121.0(5) . . ?
C118 C119 H119 119.5 . . ?
C114 C119 H119 119.5 . . ?
C121 C120 C125 121.5(5) . . ?
C121 C120 H120 119.3 . . ?
C125 C120 H120 119.3 . . ?
C120 C121 C122 119.6(5) . . ?
C120 C121 C12 122.0(4) . . ?
C122 C121 C12 118.2(5) . . ?
C123 C122 C121 120.5(6) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C122 C123 C124 121.5(5) . . ?
C122 C123 H123 119.2 . . ?
C124 C123 H123 119.2 . . ?
C123 C124 C129 124.5(6) . . ?
C123 C124 C125 118.4(5) . . ?
C129 C124 C125 117.0(7) . . ?
C126 C125 C120 121.7(5) . . ?
C126 C125 C124 119.9(5) . . ?
C120 C125 C124 118.4(5) . . ?
C127 C126 C125 119.5(6) . . ?
C127 C126 H126 120.2 . . ?
C125 C126 H126 120.2 . . ?
C126 C127 C128 121.9(7) . . ?
C126 C127 H127 119.0 . . ?
C128 C127 H127 119.0 . . ?
C129 C128 C127 119.4(6) . . ?
C129 C128 H128 120.3 . . ?
C127 C128 H128 120.3 . . ?
C128 C129 C124 122.2(7) . . ?
C128 C129 H129 118.9 . . ?
C124 C129 H129 118.9 . . ?
C101 C100 C105 117.5(15) . . ?
C101 C100 H100 121.2 . . ?
C105 C100 H100 121.2 . . ?
C100 C101 C102 123.6(17) . . ?
C100 C101 C13 111.8(15) . . ?
C102 C101 C13 124.4(13) . . ?
C101 C102 C103 120.8(15) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 H102 119.6 . . ?
C104 C103 C102 119.2(16) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C103 C104 C105 124.3(17) . . ?
C103 C104 C109 120.3(18) . . ?
C105 C104 C109 115.4(17) . . ?
C106 C105 C104 124.3(18) . . ?
C106 C105 C100 121.3(17) . . ?
C104 C105 C100 114.4(16) . . ?
C105 C106 C107 117(2) . . ?
C105 C106 H106 121.5 . . ?
C107 C106 H106 121.5 . . ?
C106 C107 C108 124(2) . . ?
C106 C107 H107 118.1 . . ?
C108 C107 H107 118.1 . . ?
C109 C108 C107 121(2) . . ?
C109 C108 H108 119.3 . . ?
C107 C108 H108 119.3 . . ?
C108 C109 C104 117.8(19) . . ?
C108 C109 H109 121.1 . . ?
C104 C109 H109 121.1 . . ?
C131 C130 C135 123.1(11) . . ?
C131 C130 H130 118.5 . . ?
C135 C130 H130 118.5 . . ?
C130 C131 C132 118.4(11) . . ?
C130 C131 C13 116.6(11) . . ?
C132 C131 C13 124.6(10) . . ?
C133 C132 C131 118.9(11) . . ?
C133 C132 H132 120.6 . . ?
C131 C132 H132 120.6 . . ?
C132 C133 C134 122.5(10) . . ?
C132 C133 H133 118.8 . . ?
C134 C133 H133 118.8 . . ?
C135 C134 C139 122.7(16) . . ?
C135 C134 C133 115.1(11) . . ?
C139 C134 C133 121.8(14) . . ?
C134 C135 C130 121.9(13) . . ?
C134 C135 C136 115.7(12) . . ?
C130 C135 C136 122.3(12) . . ?
C137 C136 C135 120.9(12) . . ?
C137 C136 H136 119.6 . . ?
C135 C136 H136 119.6 . . ?
C136 C137 C138 121.5(13) . . ?
C136 C137 H137 119.3 . . ?
C138 C137 H137 119.3 . . ?
C139 C138 C137 118.5(14) . . ?
C139 C138 H138 120.8 . . ?
C137 C138 H138 120.8 . . ?
C138 C139 C134 120.6(15) . . ?
C138 C139 H139 119.7 . . ?
C134 C139 H139 119.7 . . ?
C21 C20 C23 121.1(4) . . ?
C21 C20 C22 119.8(4) . . ?
C23 C20 C22 119.1(4) . . ?
C21 O21 Gd1 130.6(3) . . ?
O21 C21 C20 123.3(4) . . ?
O21 C21 C211 109.8(6) . . ?
C20 C21 C211 126.9(6) . . ?
O21 C21 C201 122.0(12) . . ?
C20 C21 C201 113.7(12) . . ?
O22 C22 C221 119.8(4) . . ?
O22 C22 C20 121.9(5) . . ?
C221 C22 C20 118.3(4) . . ?
C23 O23 Gd1 137.4(3) . . ?
O23 C23 C20 122.7(4) . . ?
O23 C23 C231 114.5(4) . . ?
C20 C23 C231 122.7(4) . . ?
C201 C200 C205 116(2) . . ?
C201 C200 H200 121.9 . . ?
C205 C200 H200 121.9 . . ?
C200 C201 C202 127(3) . . ?
C200 C201 C21 107(2) . . ?
C202 C201 C21 126(2) . . ?
C203 C202 C201 117(2) . . ?
C203 C202 H202 121.7 . . ?
C201 C202 H202 121.7 . . ?
C202 C203 C204 122(2) . . ?
C202 C203 H203 119.1 . . ?
C204 C203 H203 119.1 . . ?
C205 C204 C203 122(2) . . ?
C205 C204 C209 120(3) . . ?
C203 C204 C209 118(2) . . ?
C204 C205 C206 122(2) . . ?
C204 C205 C200 117(2) . . ?
C206 C205 C200 121(2) . . ?
C207 C206 C205 119(2) . . ?
C207 C206 H206 120.6 . . ?
C205 C206 H206 120.6 . . ?
C208 C207 C206 121(2) . . ?
C208 C207 H207 119.7 . . ?
C206 C207 H207 119.7 . . ?
C207 C208 C209 125(3) . . ?
C207 C208 H208 117.6 . . ?
C209 C208 H208 117.6 . . ?
C208 C209 C204 113(3) . . ?
C208 C209 H209 123.3 . . ?
C204 C209 H209 123.3 . . ?
C211 C210 C215 121.7(9) . . ?
C211 C210 H210 119.1 . . ?
C215 C210 H210 119.1 . . ?
C210 C211 C212 117.3(10) . . ?
C210 C211 C21 121.9(9) . . ?
C212 C211 C21 120.3(8) . . ?
C213 C212 C211 121.8(9) . . ?
C213 C212 H212 119.1 . . ?
C211 C212 H212 119.1 . . ?
C212 C213 C214 121.3(8) . . ?
C212 C213 H213 119.4 . . ?
C214 C213 H213 119.4 . . ?
C219 C214 C215 119.8(10) . . ?
C219 C214 C213 121.9(8) . . ?
C215 C214 C213 118.3(8) . . ?
C214 C215 C216 118.6(9) . . ?
C214 C215 C210 119.6(8) . . ?
C216 C215 C210 121.8(9) . . ?
C217 C216 C215 120.8(7) . . ?
C217 C216 H216 119.6 . . ?
C215 C216 H216 119.6 . . ?
C216 C217 C218 120.0(7) . . ?
C216 C217 H217 120.0 . . ?
C218 C217 H217 120.0 . . ?
C219 C218 C217 119.2(9) . . ?
C219 C218 H218 120.4 . . ?
C217 C218 H218 120.4 . . ?
C218 C219 C214 121.6(9) . . ?
C218 C219 H219 119.2 . . ?
C214 C219 H219 119.2 . . ?
C221 C220 C225 121.6(5) . . ?
C221 C220 H220 119.2 . . ?
C225 C220 H220 119.2 . . ?
C220 C221 C222 119.6(5) . . ?
C220 C221 C22 121.5(4) . . ?
C222 C221 C22 118.8(5) . . ?
C223 C222 C221 119.4(6) . . ?
C223 C222 H222 120.3 . . ?
C221 C222 H222 120.3 . . ?
C222 C223 C224 122.4(5) . . ?
C222 C223 H223 118.8 . . ?
C224 C223 H223 118.8 . . ?
C223 C224 C225 118.5(5) . . ?
C223 C224 C229 122.9(6) . . ?
C225 C224 C229 118.5(6) . . ?
C224 C225 C220 118.5(5) . . ?
C224 C225 C226 119.8(5) . . ?
C220 C225 C226 121.7(5) . . ?
C227 C226 C225 120.1(6) . . ?
C227 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
C226 C227 C228 119.8(7) . . ?
C226 C227 H227 120.1 . . ?
C228 C227 H227 120.1 . . ?
C229 C228 C227 121.7(6) . . ?
C229 C228 H228 119.2 . . ?
C227 C228 H228 119.2 . . ?
C228 C229 C224 120.1(7) . . ?
C228 C229 H229 120.0 . . ?
C224 C229 H229 120.0 . . ?
C231 C230 C235 121.9(4) . . ?
C231 C230 H230 119.1 . . ?
C235 C230 H230 119.1 . . ?
C230 C231 C232 118.7(4) . . ?
C230 C231 C23 117.8(4) . . ?
C232 C231 C23 123.3(4) . . ?
C233 C232 C231 121.0(5) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C232 C233 C234 121.1(5) . . ?
C232 C233 H233 119.4 . . ?
C234 C233 H233 119.4 . . ?
C233 C234 C235 118.3(4) . . ?
C233 C234 C239 122.6(5) . . ?
C235 C234 C239 119.0(5) . . ?
C230 C235 C236 122.7(5) . . ?
C230 C235 C234 118.8(5) . . ?
C236 C235 C234 118.5(5) . . ?
C237 C236 C235 120.8(6) . . ?
C237 C236 H236 119.6 . . ?
C235 C236 H236 119.6 . . ?
C236 C237 C238 119.9(6) . . ?
C236 C237 H237 120.0 . . ?
C238 C237 H237 120.0 . . ?
C239 C238 C237 121.5(5) . . ?
C239 C238 H238 119.3 . . ?
C237 C238 H238 119.3 . . ?
C238 C239 C234 120.3(5) . . ?
C238 C239 H239 119.9 . . ?
C234 C239 H239 119.9 . . ?
C33 C30 C31 120.4(4) . . ?
C33 C30 C32 120.4(4) . . ?
C31 C30 C32 119.1(4) . . ?
C31 O31 Gd1 128.2(3) . . ?
O31 C31 C30 122.9(4) . . ?
O31 C31 C301 106.5(7) . . ?
C30 C31 C301 130.4(7) . . ?
O31 C31 C311 119.1(6) . . ?
C30 C31 C311 116.4(6) . . ?
O32 C32 C321 119.2(5) . . ?
O32 C32 C30 122.0(5) . . ?
C321 C32 C30 118.7(5) . . ?
C33 O33 Gd1 136.1(3) . . ?
O33 C33 C30 124.2(4) . . ?
O33 C33 C331 114.1(4) . . ?
C30 C33 C331 121.7(4) . . ?
C301 C300 C305 120.2(13) . . ?
C301 C300 H300 119.9 . . ?
C305 C300 H300 119.9 . . ?
C300 C301 C302 120.3(13) . . ?
C300 C301 C31 113.9(12) . . ?
C302 C301 C31 124.1(12) . . ?
C303 C302 C301 120.0(13) . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C302 C303 C304 122.2(13) . . ?
C302 C303 H303 118.9 . . ?
C304 C303 H303 118.9 . . ?
C309 C304 C303 122.9(17) . . ?
C309 C304 C305 118.8(17) . . ?
C303 C304 C305 118.3(15) . . ?
C306 C305 C304 118.8(15) . . ?
C306 C305 C300 122.3(14) . . ?
C304 C305 C300 118.9(14) . . ?
C307 C306 C305 121.0(13) . . ?
C307 C306 H306 119.5 . . ?
C305 C306 H306 119.5 . . ?
C306 C307 C308 118.9(14) . . ?
C306 C307 H307 120.6 . . ?
C308 C307 H307 120.6 . . ?
C309 C308 C307 122.9(16) . . ?
C309 C308 H308 118.6 . . ?
C307 C308 H308 118.6 . . ?
C308 C309 C304 119.7(16) . . ?
C308 C309 H309 120.1 . . ?
C304 C309 H309 120.1 . . ?
C311 C310 C315 121.1(14) . . ?
C311 C310 H310 119.5 . . ?
C315 C310 H310 119.5 . . ?
C310 C311 C312 120.8(14) . . ?
C310 C311 C31 113.3(12) . . ?
C312 C311 C31 125.5(10) . . ?
C313 C312 C311 118.2(13) . . ?
C313 C312 H312 120.9 . . ?
C311 C312 H312 120.9 . . ?
C312 C313 C314 122.4(13) . . ?
C312 C313 H313 118.8 . . ?
C314 C313 H313 118.8 . . ?
C319 C314 C313 120.9(14) . . ?
C319 C314 C315 120.1(16) . . ?
C313 C314 C315 119.0(14) . . ?
C316 C315 C314 119.6(15) . . ?
C316 C315 C310 121.9(15) . . ?
C314 C315 C310 118.5(14) . . ?
C317 C316 C315 120.5(13) . . ?
C317 C316 H316 119.7 . . ?
C315 C316 H316 119.7 . . ?
C316 C317 C318 119.9(13) . . ?
C316 C317 H317 120.1 . . ?
C318 C317 H317 120.1 . . ?
C319 C318 C317 121.1(15) . . ?
C319 C318 H318 119.4 . . ?
C317 C318 H318 119.4 . . ?
C318 C319 C314 118.9(16) . . ?
C318 C319 H319 120.6 . . ?
C314 C319 H319 120.6 . . ?
C321 C320 C325 120.0(7) . . ?
C321 C320 H320 120.0 . . ?
C325 C320 H320 120.0 . . ?
C320 C321 C322 120.5(7) . . ?
C320 C321 C32 120.9(6) . . ?
C322 C321 C32 118.5(7) . . ?
C323 C322 C321 120.0(9) . . ?
C323 C322 H322 120.0 . . ?
C321 C322 H322 120.0 . . ?
C324 C323 C322 119.8(8) . . ?
C324 C323 H323 120.1 . . ?
C322 C323 H323 120.1 . . ?
C323 C324 C325 122.5(8) . . ?
C323 C324 C329 118.8(9) . . ?
C325 C324 C329 118.7(10) . . ?
C324 C325 C326 123.3(9) . . ?
C324 C325 C320 117.2(8) . . ?
C326 C325 C320 119.5(8) . . ?
C325 C326 C327 117.1(10) . . ?
C325 C326 H326 121.4 . . ?
C327 C326 H326 121.4 . . ?
C328 C327 C326 118.6(11) . . ?
C328 C327 H327 120.7 . . ?
C326 C327 H327 120.7 . . ?
C329 C328 C327 127.8(12) . . ?
C329 C328 H328 116.1 . . ?
C327 C328 H328 116.1 . . ?
C328 C329 C324 114.5(11) . . ?
C328 C329 H329 122.8 . . ?
C324 C329 H329 122.8 . . ?
C331 C330 C335 121.5(5) . . ?
C331 C330 H330 119.2 . . ?
C335 C330 H330 119.2 . . ?
C330 C331 C332 120.3(4) . . ?
C330 C331 C33 117.4(4) . . ?
C332 C331 C33 122.0(4) . . ?
C333 C332 C331 119.7(5) . . ?
C333 C332 H332 120.1 . . ?
C331 C332 H332 120.1 . . ?
C332 C333 C334 121.5(5) . . ?
C332 C333 H333 119.2 . . ?
C334 C333 H333 119.2 . . ?
C339 C334 C333 123.1(5) . . ?
C339 C334 C335 118.1(5) . . ?
C333 C334 C335 118.8(4) . . ?
C336 C335 C330 123.2(5) . . ?
C336 C335 C334 118.7(5) . . ?
C330 C335 C334 118.1(5) . . ?
C337 C336 C335 121.2(6) . . ?
C337 C336 H336 119.4 . . ?
C335 C336 H336 119.4 . . ?
C336 C337 C338 120.1(6) . . ?
C336 C337 H337 119.9 . . ?
C338 C337 H337 119.9 . . ?
C339 C338 C337 120.3(5) . . ?
C339 C338 H338 119.8 . . ?
C337 C338 H338 119.8 . . ?
C338 C339 C334 121.5(6) . . ?
C338 C339 H339 119.2 . . ?
C334 C339 H339 119.2 . . ?
O1 S1 C3 105.5(2) . . ?
O1 S1 C4 104.1(2) . . ?
C3 S1 C4 99.1(3) . . ?
S1 O1 Gd1 144.0(2) . . ?
S2 C1 H1A 109.5 . . ?
S2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 S2 C1 103.3(3) . . ?
O2 S2 C2 105.6(2) . . ?
C1 S2 C2 98.4(4) . . ?
S2 O2 Gd1 130.6(2) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 S3 C5 110.7(6) . . ?
O3 S3 C6 107.7(6) . . ?
C5 S3 C6 96.5(5) . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C41 O4 H4 109.5 . . ?
O4 C41 C42 121.0(12) . . ?
O4 C41 H41A 107.1 . . ?
C42 C41 H41A 107.1 . . ?
O4 C41 H41B 107.1 . . ?
C42 C41 H41B 107.1 . . ?
H41A C41 H41B 106.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 O5 H5 109.5 . . ?
C52 C51 O5 109.3(15) . . ?
C52 C51 H51A 109.8 . . ?
O5 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
O5 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Gd1 O11 C11 C10 -39.3(6) . . . . ?
Gd1 O11 C11 C111 137.4(3) . . . . ?
C13 C10 C11 O11 19.5(7) . . . . ?
C12 C10 C11 O11 -157.0(4) . . . . ?
C13 C10 C11 C111 -157.0(4) . . . . ?
C12 C10 C11 C111 26.5(6) . . . . ?
C13 C10 C12 O12 -149.1(5) . . . . ?
C11 C10 C12 O12 27.3(7) . . . . ?
C13 C10 C12 C121 34.2(6) . . . . ?
C11 C10 C12 C121 -149.4(4) . . . . ?
Gd1 O13 C13 C10 -49.0(6) . . . . ?
Gd1 O13 C13 C131 135.9(6) . . . . ?
Gd1 O13 C13 C101 116.9(8) . . . . ?
C11 C10 C13 O13 22.7(7) . . . . ?
C12 C10 C13 O13 -160.8(4) . . . . ?
C11 C10 C13 C131 -163.0(8) . . . . ?
C12 C10 C13 C131 13.4(10) . . . . ?
C11 C10 C13 C101 -144.8(8) . . . . ?
C12 C10 C13 C101 31.7(9) . . . . ?
C115 C110 C111 C112 -1.8(7) . . . . ?
C115 C110 C111 C11 -173.5(4) . . . . ?
O11 C11 C111 C110 38.1(6) . . . . ?
C10 C11 C111 C110 -145.2(5) . . . . ?
O11 C11 C111 C112 -133.6(4) . . . . ?
C10 C11 C111 C112 43.2(6) . . . . ?
C110 C111 C112 C113 -0.7(7) . . . . ?
C11 C111 C112 C113 170.9(4) . . . . ?
C111 C112 C113 C114 1.3(7) . . . . ?
C112 C113 C114 C119 179.9(5) . . . . ?
C112 C113 C114 C115 0.7(7) . . . . ?
C111 C110 C115 C116 -177.2(5) . . . . ?
C111 C110 C115 C114 3.7(7) . . . . ?
C113 C114 C115 C116 177.8(5) . . . . ?
C119 C114 C115 C116 -1.4(7) . . . . ?
C113 C114 C115 C110 -3.1(7) . . . . ?
C119 C114 C115 C110 177.6(5) . . . . ?
C110 C115 C116 C117 -179.1(5) . . . . ?
C114 C115 C116 C117 -0.1(9) . . . . ?
C115 C116 C117 C118 1.6(9) . . . . ?
C116 C117 C118 C119 -1.7(9) . . . . ?
C117 C118 C119 C114 0.2(9) . . . . ?
C113 C114 C119 C118 -177.9(5) . . . . ?
C115 C114 C119 C118 1.4(8) . . . . ?
C125 C120 C121 C122 -1.9(7) . . . . ?
C125 C120 C121 C12 172.3(4) . . . . ?
O12 C12 C121 C120 -140.3(5) . . . . ?
C10 C12 C121 C120 36.5(6) . . . . ?
O12 C12 C121 C122 34.0(6) . . . . ?
C10 C12 C121 C122 -149.2(4) . . . . ?
C120 C121 C122 C123 0.5(8) . . . . ?
C12 C121 C122 C123 -173.9(5) . . . . ?
C121 C122 C123 C124 1.9(9) . . . . ?
C122 C123 C124 C129 175.2(6) . . . . ?
C122 C123 C124 C125 -2.7(9) . . . . ?
C121 C120 C125 C126 -177.7(5) . . . . ?
C121 C120 C125 C124 1.0(7) . . . . ?
C123 C124 C125 C126 180.0(5) . . . . ?
C129 C124 C125 C126 1.9(8) . . . . ?
C123 C124 C125 C120 1.3(7) . . . . ?
C129 C124 C125 C120 -176.8(5) . . . . ?
C120 C125 C126 C127 176.1(5) . . . . ?
C124 C125 C126 C127 -2.6(8) . . . . ?
C125 C126 C127 C128 1.5(9) . . . . ?
C126 C127 C128 C129 0.3(11) . . . . ?
C127 C128 C129 C124 -1.0(11) . . . . ?
C123 C124 C129 C128 -178.1(7) . . . . ?
C125 C124 C129 C128 -0.1(10) . . . . ?
C105 C100 C101 C102 -4(2) . . . . ?
C105 C100 C101 C13 -179.7(11) . . . . ?
O13 C13 C101 C100 41.4(15) . . . . ?
C10 C13 C101 C100 -151.3(10) . . . . ?
O13 C13 C101 C102 -134.3(12) . . . . ?
C10 C13 C101 C102 33.0(16) . . . . ?
C100 C101 C102 C103 5(2) . . . . ?
C13 C101 C102 C103 -179.6(11) . . . . ?
C101 C102 C103 C104 -3(2) . . . . ?
C102 C103 C104 C105 0(2) . . . . ?
C102 C103 C104 C109 -179.6(13) . . . . ?
C103 C104 C105 C106 -177.1(18) . . . . ?
C109 C104 C105 C106 2(3) . . . . ?
C103 C104 C105 C100 1(2) . . . . ?
C109 C104 C105 C100 -179.3(13) . . . . ?
C101 C100 C105 C106 179.1(17) . . . . ?
C101 C100 C105 C104 1(2) . . . . ?
C104 C105 C106 C107 0(3) . . . . ?
C100 C105 C106 C107 -178.1(18) . . . . ?
C105 C106 C107 C108 -5(4) . . . . ?
C106 C107 C108 C109 8(4) . . . . ?
C107 C108 C109 C104 -5(3) . . . . ?
C103 C104 C109 C108 179.5(18) . . . . ?
C105 C104 C109 C108 0(2) . . . . ?
C135 C130 C131 C132 -0.3(18) . . . . ?
C135 C130 C131 C13 173.0(10) . . . . ?
O13 C13 C131 C130 -137.4(10) . . . . ?
C10 C13 C131 C130 47.6(14) . . . . ?
O13 C13 C131 C132 35.4(14) . . . . ?
C10 C13 C131 C132 -139.5(10) . . . . ?
C130 C131 C132 C133 -0.3(17) . . . . ?
C13 C131 C132 C133 -173.0(10) . . . . ?
C131 C132 C133 C134 -0.9(17) . . . . ?
C132 C133 C134 C135 2.7(19) . . . . ?
C132 C133 C134 C139 176.8(12) . . . . ?
C139 C134 C135 C130 -177.3(13) . . . . ?
C133 C134 C135 C130 -3.2(19) . . . . ?
C139 C134 C135 C136 5(2) . . . . ?
C133 C134 C135 C136 178.6(11) . . . . ?
C131 C130 C135 C134 2.2(19) . . . . ?
C131 C130 C135 C136 -179.7(11) . . . . ?
C134 C135 C136 C137 -3.4(17) . . . . ?
C130 C135 C136 C137 178.5(11) . . . . ?
C135 C136 C137 C138 1.3(18) . . . . ?
C136 C137 C138 C139 0(2) . . . . ?
C137 C138 C139 C134 1(2) . . . . ?
C135 C134 C139 C138 -4(2) . . . . ?
C133 C134 C139 C138 -177.4(13) . . . . ?
Gd1 O21 C21 C20 -46.3(6) . . . . ?
Gd1 O21 C21 C211 133.7(5) . . . . ?
Gd1 O21 C21 C201 121.4(13) . . . . ?
C23 C20 C21 O21 12.6(7) . . . . ?
C22 C20 C21 O21 -165.9(4) . . . . ?
C23 C20 C21 C211 -167.4(7) . . . . ?
C22 C20 C21 C211 14.2(9) . . . . ?
C23 C20 C21 C201 -156.0(12) . . . . ?
C22 C20 C21 C201 25.5(13) . . . . ?
C21 C20 C22 O22 49.8(6) . . . . ?
C23 C20 C22 O22 -128.7(5) . . . . ?
C21 C20 C22 C221 -127.6(5) . . . . ?
C23 C20 C22 C221 53.9(6) . . . . ?
Gd1 O23 C23 C20 -16.8(7) . . . . ?
Gd1 O23 C23 C231 160.4(3) . . . . ?
C21 C20 C23 O23 18.0(7) . . . . ?
C22 C20 C23 O23 -163.6(4) . . . . ?
C21 C20 C23 C231 -159.1(4) . . . . ?
C22 C20 C23 C231 19.4(6) . . . . ?
C205 C200 C201 C202 -1(4) . . . . ?
C205 C200 C201 C21 -174.8(16) . . . . ?
O21 C21 C201 C200 36(3) . . . . ?
C20 C21 C201 C200 -155.7(17) . . . . ?
O21 C21 C201 C202 -138(2) . . . . ?
C20 C21 C201 C202 31(3) . . . . ?
C200 C201 C202 C203 0(4) . . . . ?
C21 C201 C202 C203 172(2) . . . . ?
C201 C202 C203 C204 2(3) . . . . ?
C202 C203 C204 C205 -1(3) . . . . ?
C202 C203 C204 C209 -179.2(18) . . . . ?
C203 C204 C205 C206 -174.5(17) . . . . ?
C209 C204 C205 C206 3(3) . . . . ?
C203 C204 C205 C200 0(3) . . . . ?
C209 C204 C205 C200 177.7(17) . . . . ?
C201 C200 C205 C204 1(3) . . . . ?
C201 C200 C205 C206 176(2) . . . . ?
C204 C205 C206 C207 -6(3) . . . . ?
C200 C205 C206 C207 180.0(19) . . . . ?
C205 C206 C207 C208 4(3) . . . . ?
C206 C207 C208 C209 2(4) . . . . ?
C207 C208 C209 C204 -4(3) . . . . ?
C205 C204 C209 C208 2(3) . . . . ?
C203 C204 C209 C208 179.5(18) . . . . ?
C215 C210 C211 C212 0.6(14) . . . . ?
C215 C210 C211 C21 172.2(7) . . . . ?
O21 C21 C211 C210 -140.0(9) . . . . ?
C20 C21 C211 C210 39.9(13) . . . . ?
O21 C21 C211 C212 31.3(11) . . . . ?
C20 C21 C211 C212 -148.7(8) . . . . ?
C210 C211 C212 C213 -0.8(16) . . . . ?
C21 C211 C212 C213 -172.6(8) . . . . ?
C211 C212 C213 C214 0.1(14) . . . . ?
C212 C213 C214 C219 179.9(8) . . . . ?
C212 C213 C214 C215 0.9(12) . . . . ?
C219 C214 C215 C216 -0.5(11) . . . . ?
C213 C214 C215 C216 178.5(7) . . . . ?
C219 C214 C215 C210 179.9(7) . . . . ?
C213 C214 C215 C210 -1.0(11) . . . . ?
C211 C210 C215 C214 0.3(12) . . . . ?
C211 C210 C215 C216 -179.2(8) . . . . ?
C214 C215 C216 C217 0.2(10) . . . . ?
C210 C215 C216 C217 179.8(7) . . . . ?
C215 C216 C217 C218 -0.9(10) . . . . ?
C216 C217 C218 C219 1.8(11) . . . . ?
C217 C218 C219 C214 -2.2(12) . . . . ?
C215 C214 C219 C218 1.5(12) . . . . ?
C213 C214 C219 C218 -177.4(8) . . . . ?
C225 C220 C221 C222 -3.3(7) . . . . ?
C225 C220 C221 C22 173.2(4) . . . . ?
O22 C22 C221 C220 -151.1(5) . . . . ?
C20 C22 C221 C220 26.3(7) . . . . ?
O22 C22 C221 C222 25.4(7) . . . . ?
C20 C22 C221 C222 -157.1(4) . . . . ?
C220 C221 C222 C223 1.5(8) . . . . ?
C22 C221 C222 C223 -175.1(5) . . . . ?
C221 C222 C223 C224 1.4(9) . . . . ?
C222 C223 C224 C225 -2.4(9) . . . . ?
C222 C223 C224 C229 175.1(6) . . . . ?
C223 C224 C225 C220 0.6(8) . . . . ?
C229 C224 C225 C220 -177.0(5) . . . . ?
C223 C224 C225 C226 179.0(5) . . . . ?
C229 C224 C225 C226 1.4(8) . . . . ?
C221 C220 C225 C224 2.3(7) . . . . ?
C221 C220 C225 C226 -176.1(5) . . . . ?
C224 C225 C226 C227 -1.0(8) . . . . ?
C220 C225 C226 C227 177.3(5) . . . . ?
C225 C226 C227 C228 -0.1(9) . . . . ?
C226 C227 C228 C229 0.8(10) . . . . ?
C227 C228 C229 C224 -0.4(11) . . . . ?
C223 C224 C229 C228 -178.2(6) . . . . ?
C225 C224 C229 C228 -0.7(9) . . . . ?
C235 C230 C231 C232 1.2(7) . . . . ?
C235 C230 C231 C23 -173.8(4) . . . . ?
O23 C23 C231 C230 21.4(6) . . . . ?
C20 C23 C231 C230 -161.3(4) . . . . ?
O23 C23 C231 C232 -153.4(4) . . . . ?
C20 C23 C231 C232 23.9(7) . . . . ?
C230 C231 C232 C233 1.3(7) . . . . ?
C23 C231 C232 C233 176.0(4) . . . . ?
C231 C232 C233 C234 -2.4(7) . . . . ?
C232 C233 C234 C235 1.0(7) . . . . ?
C232 C233 C234 C239 -176.5(5) . . . . ?
C231 C230 C235 C236 177.0(5) . . . . ?
C231 C230 C235 C234 -2.6(7) . . . . ?
C233 C234 C235 C230 1.4(7) . . . . ?
C239 C234 C235 C230 179.0(5) . . . . ?
C233 C234 C235 C236 -178.1(5) . . . . ?
C239 C234 C235 C236 -0.5(7) . . . . ?
C230 C235 C236 C237 -178.1(5) . . . . ?
C234 C235 C236 C237 1.4(8) . . . . ?
C235 C236 C237 C238 -0.6(10) . . . . ?
C236 C237 C238 C239 -1.2(11) . . . . ?
C237 C238 C239 C234 2.1(11) . . . . ?
C233 C234 C239 C238 176.3(6) . . . . ?
C235 C234 C239 C238 -1.2(8) . . . . ?
Gd1 O31 C31 C30 -49.8(7) . . . . ?
Gd1 O31 C31 C301 134.9(6) . . . . ?
Gd1 O31 C31 C311 115.6(7) . . . . ?
C33 C30 C31 O31 8.6(8) . . . . ?
C32 C30 C31 O31 -169.1(5) . . . . ?
C33 C30 C31 C301 -177.2(9) . . . . ?
C32 C30 C31 C301 5.1(11) . . . . ?
C33 C30 C31 C311 -157.1(7) . . . . ?
C32 C30 C31 C311 25.2(9) . . . . ?
C33 C30 C32 O32 -131.9(5) . . . . ?
C31 C30 C32 O32 45.8(7) . . . . ?
C33 C30 C32 C321 50.6(7) . . . . ?
C31 C30 C32 C321 -131.7(5) . . . . ?
Gd1 O33 C33 C30 11.8(7) . . . . ?
Gd1 O33 C33 C331 -170.0(3) . . . . ?
C31 C30 C33 O33 11.0(8) . . . . ?
C32 C30 C33 O33 -171.3(5) . . . . ?
C31 C30 C33 C331 -167.0(5) . . . . ?
C32 C30 C33 C331 10.7(7) . . . . ?
C305 C300 C301 C302 -2.4(19) . . . . ?
C305 C300 C301 C31 163.7(9) . . . . ?
O31 C31 C301 C300 -131.8(10) . . . . ?
C30 C31 C301 C300 53.3(15) . . . . ?
O31 C31 C301 C302 33.8(14) . . . . ?
C30 C31 C301 C302 -141.1(11) . . . . ?
C300 C301 C302 C303 1.7(19) . . . . ?
C31 C301 C302 C303 -163.0(10) . . . . ?
C301 C302 C303 C304 1.8(19) . . . . ?
C302 C303 C304 C309 176.3(13) . . . . ?
C302 C303 C304 C305 -4(2) . . . . ?
C309 C304 C305 C306 1(2) . . . . ?
C303 C304 C305 C306 -178.6(12) . . . . ?
C309 C304 C305 C300 -177.2(12) . . . . ?
C303 C304 C305 C300 3(2) . . . . ?
C301 C300 C305 C306 -178.1(11) . . . . ?
C301 C300 C305 C304 -0.1(18) . . . . ?
C304 C305 C306 C307 -0.5(17) . . . . ?
C300 C305 C306 C307 177.5(10) . . . . ?
C305 C306 C307 C308 0.0(17) . . . . ?
C306 C307 C308 C309 0(2) . . . . ?
C307 C308 C309 C304 0(2) . . . . ?
C303 C304 C309 C308 178.7(14) . . . . ?
C305 C304 C309 C308 -1(2) . . . . ?
C315 C310 C311 C312 1(2) . . . . ?
C315 C310 C311 C31 -172.2(11) . . . . ?
O31 C31 C311 C310 38.9(13) . . . . ?
C30 C31 C311 C310 -154.7(9) . . . . ?
O31 C31 C311 C312 -134.3(12) . . . . ?
C30 C31 C311 C312 32.0(16) . . . . ?
C310 C311 C312 C313 -2(2) . . . . ?
C31 C311 C312 C313 170.8(11) . . . . ?
C311 C312 C313 C314 0.8(18) . . . . ?
C312 C313 C314 C319 -178.5(12) . . . . ?
C312 C313 C314 C315 1.0(18) . . . . ?
C319 C314 C315 C316 1(2) . . . . ?
C313 C314 C315 C316 -178.6(12) . . . . ?
C319 C314 C315 C310 177.9(12) . . . . ?
C313 C314 C315 C310 -1.6(19) . . . . ?
C311 C310 C315 C316 177.4(13) . . . . ?
C311 C310 C315 C314 0(2) . . . . ?
C314 C315 C316 C317 0(2) . . . . ?
C310 C315 C316 C317 -177.1(12) . . . . ?
C315 C316 C317 C318 -0.5(18) . . . . ?
C316 C317 C318 C319 1(2) . . . . ?
C317 C318 C319 C314 0(2) . . . . ?
C313 C314 C319 C318 178.7(13) . . . . ?
C315 C314 C319 C318 -1(2) . . . . ?
C325 C320 C321 C322 -0.9(9) . . . . ?
C325 C320 C321 C32 175.7(5) . . . . ?
O32 C32 C321 C320 -148.6(6) . . . . ?
C30 C32 C321 C320 29.0(8) . . . . ?
O32 C32 C321 C322 28.1(8) . . . . ?
C30 C32 C321 C322 -154.3(5) . . . . ?
C320 C321 C322 C323 -0.8(10) . . . . ?
C32 C321 C322 C323 -177.4(6) . . . . ?
C321 C322 C323 C324 1.5(12) . . . . ?
C322 C323 C324 C325 -0.4(12) . . . . ?
C322 C323 C324 C329 178.4(7) . . . . ?
C323 C324 C325 C326 179.4(7) . . . . ?
C329 C324 C325 C326 0.6(10) . . . . ?
C323 C324 C325 C320 -1.3(10) . . . . ?
C329 C324 C325 C320 179.9(6) . . . . ?
C321 C320 C325 C324 1.9(9) . . . . ?
C321 C320 C325 C326 -178.7(6) . . . . ?
C324 C325 C326 C327 -1.5(11) . . . . ?
C320 C325 C326 C327 179.2(6) . . . . ?
C325 C326 C327 C328 1.0(12) . . . . ?
C326 C327 C328 C329 0.5(16) . . . . ?
C327 C328 C329 C324 -1.4(15) . . . . ?
C323 C324 C329 C328 -178.0(8) . . . . ?
C325 C324 C329 C328 0.8(11) . . . . ?
C335 C330 C331 C332 1.4(7) . . . . ?
C335 C330 C331 C33 -173.2(4) . . . . ?
O33 C33 C331 C330 42.6(6) . . . . ?
C30 C33 C331 C330 -139.2(5) . . . . ?
O33 C33 C331 C332 -132.0(5) . . . . ?
C30 C33 C331 C332 46.2(7) . . . . ?
C330 C331 C332 C333 -3.1(8) . . . . ?
C33 C331 C332 C333 171.2(5) . . . . ?
C331 C332 C333 C334 2.2(8) . . . . ?
C332 C333 C334 C339 -179.1(5) . . . . ?
C332 C333 C334 C335 0.4(8) . . . . ?
C331 C330 C335 C336 179.5(5) . . . . ?
C331 C330 C335 C334 1.2(7) . . . . ?
C339 C334 C335 C336 -0.9(8) . . . . ?
C333 C334 C335 C336 179.5(5) . . . . ?
C339 C334 C335 C330 177.5(5) . . . . ?
C333 C334 C335 C330 -2.0(7) . . . . ?
C330 C335 C336 C337 -178.6(6) . . . . ?
C334 C335 C336 C337 -0.2(9) . . . . ?
C335 C336 C337 C338 0.9(10) . . . . ?
C336 C337 C338 C339 -0.3(10) . . . . ?
C337 C338 C339 C334 -0.9(10) . . . . ?
C333 C334 C339 C338 -179.0(6) . . . . ?
C335 C334 C339 C338 1.5(9) . . . . ?
C3 S1 O1 Gd1 -25.6(4) . . . . ?
C4 S1 O1 Gd1 -129.4(4) . . . . ?
C1 S2 O2 Gd1 -178.0(3) . . . . ?
C2 S2 O2 Gd1 79.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B O32 0.98 2.62 3.207(7) 118.7 2_676 yes
C5^a H5C^a O33 0.98 2.57 3.483(11) 155.8 1_455 yes
C6^a H6B^a S2 0.98 2.95 3.665(13) 130.2 1_455 yes
# O4 H4 O5  0.84 1.98 2.807(15) 169.5 . yes

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_mxm280la
_database_code_depnum_ccdc_archive 'CCDC 1876761'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

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

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C106 H75 O11 S2 Yb), C2 H6 O S, 1.5(C2 H6 O, H2 O)'
_chemical_formula_sum            'C217 H168 O26 S5 Yb2'
_chemical_formula_weight         3697.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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                   13.2004(3)
_cell_length_b                   17.3176(4)
_cell_length_c                   20.6645(5)
_cell_angle_alpha                89.505(2)
_cell_angle_beta                 75.711(2)
_cell_angle_gamma                85.494(2)
_cell_volume                     4563.32(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30780
_cell_measurement_theta_min      1.982
_cell_measurement_theta_max      31.252
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0109430
_diffrn_orient_matrix_UB_12      -0.0012472
_diffrn_orient_matrix_UB_13      0.0319339
_diffrn_orient_matrix_UB_21      -0.0073910
_diffrn_orient_matrix_UB_22      -0.0401635
_diffrn_orient_matrix_UB_23      0.0018559
_diffrn_orient_matrix_UB_31      0.0540318
_diffrn_orient_matrix_UB_32      -0.0085768
_diffrn_orient_matrix_UB_33      -0.0152175

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.146
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88024
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            98398
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         32.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             29997
_reflns_number_gt                25610
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0825P)²+8.2500P] 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         29997
_refine_ls_number_parameters     1446
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.001
_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
Yb1 Yb 0.48334(2) 0.74687(2) 0.35769(2) 0.01847(4) Uani 1 1 d . . . . .
C10 C 0.4690(3) 0.5302(2) 0.33416(17) 0.0248(7) Uani 1 1 d . . . . .
O11 O 0.3761(2) 0.64283(14) 0.39026(13) 0.0266(5) Uani 1 1 d . . . . .
C11 C 0.3935(3) 0.57078(19) 0.38807(17) 0.0217(6) Uani 1 1 d . . . . .
O12 O 0.3733(3) 0.41936(18) 0.33690(17) 0.0400(7) Uani 1 1 d . . . . .
C12 C 0.4590(3) 0.4479(2) 0.32218(19) 0.0302(8) Uani 1 1 d . . . . .
O13 O 0.5736(2) 0.63644(15) 0.30861(13) 0.0278(5) Uani 1 1 d . . . . .
C13 C 0.5471(3) 0.5727(2) 0.29228(17) 0.0273(7) Uani 1 1 d . . . . .
C110 C 0.2338(3) 0.5514(2) 0.47811(19) 0.0272(7) Uani 1 1 d . . . . .
H110 H 0.197277 0.590616 0.458277 0.033 Uiso 1 1 calc R U . . .
C111 C 0.3358(3) 0.52846(19) 0.44748(17) 0.0224(6) Uani 1 1 d . . . . .
C112 C 0.3917(3) 0.4709(2) 0.47737(18) 0.0237(6) Uani 1 1 d . . . . .
H112 H 0.461710 0.453682 0.455311 0.028 Uiso 1 1 calc R U . . .
C113 C 0.3455(3) 0.4401(2) 0.53767(19) 0.0272(7) Uani 1 1 d . . . . .
H113 H 0.384790 0.403470 0.558147 0.033 Uiso 1 1 calc R U . . .
C114 C 0.2396(3) 0.4626(2) 0.56976(19) 0.0274(7) Uani 1 1 d . . . . .
C115 C 0.1816(3) 0.5180(2) 0.5388(2) 0.0289(7) Uani 1 1 d . . . . .
C116 C 0.0757(3) 0.5381(3) 0.5697(2) 0.0380(9) Uani 1 1 d . . . . .
H116 H 0.036555 0.574817 0.549234 0.046 Uiso 1 1 calc R U . . .
C117 C 0.0279(4) 0.5054(3) 0.6289(2) 0.0433(11) Uani 1 1 d . . . . .
H117 H -0.044125 0.519082 0.648885 0.052 Uiso 1 1 calc R U . . .
C118 C 0.0860(4) 0.4511(3) 0.6605(2) 0.0397(10) Uani 1 1 d . . . . .
H118 H 0.052934 0.429135 0.701919 0.048 Uiso 1 1 calc R U . . .
C119 C 0.1891(3) 0.4304(2) 0.6316(2) 0.0339(8) Uani 1 1 d . . . . .
H119 H 0.227322 0.394115 0.652992 0.041 Uiso 1 1 calc R U . . .
C120 C 0.6465(3) 0.4020(2) 0.31237(18) 0.0311(8) Uani 1 1 d . . . . .
H120 H 0.653199 0.445466 0.338272 0.037 Uiso 1 1 calc R U . . .
C121 C 0.5547(4) 0.3947(2) 0.29509(18) 0.0308(8) Uani 1 1 d . . . . .
C122 C 0.5448(5) 0.3298(3) 0.2549(2) 0.0445(11) Uani 1 1 d . . . . .
H122 H 0.480728 0.324682 0.242764 0.053 Uiso 1 1 calc R U . . .
C123 C 0.6265(5) 0.2759(3) 0.2340(2) 0.0536(14) Uani 1 1 d . . . . .
H123 H 0.619721 0.234373 0.206103 0.064 Uiso 1 1 calc R U . . .
C124 C 0.7212(5) 0.2804(3) 0.2530(2) 0.0482(12) Uani 1 1 d . . . . .
C125 C 0.7329(4) 0.3452(2) 0.2922(2) 0.0372(9) Uani 1 1 d . . . . .
C126 C 0.8275(4) 0.3515(3) 0.3115(2) 0.0432(10) Uani 1 1 d . . . . .
H126 H 0.835963 0.395623 0.336121 0.052 Uiso 1 1 calc R U . . .
C127 C 0.9081(4) 0.2931(4) 0.2946(3) 0.0587(15) Uani 1 1 d . . . . .
H127 H 0.971439 0.296957 0.307900 0.070 Uiso 1 1 calc R U . . .
C128 C 0.8957(5) 0.2288(4) 0.2581(3) 0.072(2) Uani 1 1 d . . . . .
H128 H 0.950369 0.188399 0.247861 0.087 Uiso 1 1 calc R U . . .
C129 C 0.8066(6) 0.2225(4) 0.2365(3) 0.0699(19) Uani 1 1 d . . . . .
H129 H 0.801619 0.178983 0.210165 0.084 Uiso 1 1 calc R U . . .
C100 C 0.6753(12) 0.5493(7) 0.1880(6) 0.058(3) Uani 0.5 1 d . U P A 2
H100 H 0.724108 0.569989 0.208702 0.069 Uiso 0.5 1 calc R U P A 2
C101 C 0.5754(10) 0.5417(6) 0.2204(5) 0.035(2) Uani 0.5 1 d . U P A 2
C102 C 0.5034(11) 0.5082(7) 0.1891(5) 0.050(2) Uani 0.5 1 d . U P A 2
H102 H 0.433343 0.503782 0.214063 0.060 Uiso 0.5 1 calc R U P A 2
C103 C 0.5338(11) 0.4819(7) 0.1226(6) 0.061(3) Uani 0.5 1 d . U P A 2
H103 H 0.487558 0.458530 0.101327 0.073 Uiso 0.5 1 calc R U P A 2
C104 C 0.6289(12) 0.4918(8) 0.0929(7) 0.046(3) Uani 0.5 1 d . U P A 2
C105 C 0.7062(15) 0.5206(11) 0.1115(8) 0.060(4) Uani 0.5 1 d . U P A 2
C106 C 0.8021(16) 0.5329(13) 0.0789(10) 0.104(6) Uani 0.5 1 d . U P A 2
H106 H 0.850187 0.558542 0.096933 0.125 Uiso 0.5 1 calc R U P A 2
C107 C 0.823(2) 0.5037(16) 0.0154(13) 0.125(8) Uani 0.5 1 d . U P A 2
H107 H 0.891398 0.509204 -0.011966 0.150 Uiso 0.5 1 calc R U P A 2
C108 C 0.7574(16) 0.4682(14) -0.0125(11) 0.087(6) Uani 0.5 1 d . U P A 2
H108 H 0.784046 0.449239 -0.056962 0.104 Uiso 0.5 1 calc R U P A 2
C109 C 0.6611(16) 0.4576(11) 0.0161(9) 0.085(5) Uani 0.5 1 d . U P A 2
H109 H 0.614883 0.433199 -0.004498 0.102 Uiso 0.5 1 calc R U P A 2
C130 C 0.5621(5) 0.5172(3) 0.1817(3) 0.0123(10) Uani 0.5 1 d . U P A 1
H130 H 0.489819 0.509506 0.197928 0.015 Uiso 0.5 1 calc R U P A 1
C131 C 0.6152(5) 0.5477(5) 0.2244(4) 0.0132(13) Uani 0.5 1 d . U P A 1
C132 C 0.7224(5) 0.5597(5) 0.2023(4) 0.0236(14) Uani 0.5 1 d . U P A 1
H132 H 0.758746 0.581059 0.231425 0.028 Uiso 0.5 1 calc R U P A 1
C133 C 0.7725(5) 0.5401(5) 0.1384(4) 0.0287(15) Uani 0.5 1 d . U P A 1
H133 H 0.845171 0.547491 0.123833 0.034 Uiso 0.5 1 calc R U P A 1
C134 C 0.7219(11) 0.5084(7) 0.0909(5) 0.033(2) Uani 0.5 1 d . U P A 1
C135 C 0.6111(9) 0.4981(6) 0.1169(4) 0.0241(18) Uani 0.5 1 d . U P A 1
C136 C 0.5590(7) 0.4683(4) 0.0703(3) 0.0279(15) Uani 0.5 1 d . U P A 1
H136 H 0.486855 0.459606 0.085500 0.033 Uiso 0.5 1 calc R U P A 1
C137 C 0.6083(8) 0.4519(5) 0.0049(4) 0.0348(18) Uani 0.5 1 d . U P A 1
H137 H 0.570676 0.431929 -0.024143 0.042 Uiso 0.5 1 calc R U P A 1
C138 C 0.7156(12) 0.4647(8) -0.0193(5) 0.046(3) Uani 0.5 1 d . U P A 1
H138 H 0.750674 0.454675 -0.064716 0.055 Uiso 0.5 1 calc R U P A 1
C139 C 0.7678(9) 0.4921(6) 0.0248(5) 0.041(2) Uani 0.5 1 d . U P A 1
H139 H 0.840015 0.500127 0.008417 0.049 Uiso 0.5 1 calc R U P A 1
C20 C 0.2430(3) 0.7536(2) 0.29153(17) 0.0230(6) Uani 1 1 d . . . . .
O21 O 0.31468(18) 0.79709(14) 0.37780(12) 0.0217(4) Uani 1 1 d . . . . .
C21 C 0.2370(3) 0.77606(19) 0.35858(17) 0.0217(6) Uani 1 1 d . . . . .
O22 O 0.0749(2) 0.79807(18) 0.27806(15) 0.0347(6) Uani 1 1 d . . . . .
C22 C 0.1461(3) 0.7466(2) 0.26897(19) 0.0280(7) Uani 1 1 d . . . . .
O23 O 0.42733(19) 0.72761(15) 0.26365(12) 0.0235(5) Uani 1 1 d . . . . .
C23 C 0.3435(3) 0.7386(2) 0.24524(17) 0.0223(6) Uani 1 1 d . . . . .
C200 C 0.1142(14) 0.8056(11) 0.4611(9) 0.025(3) Uani 0.247(7) 1 d . U P B 2
H200 H 0.159879 0.844755 0.462924 0.030 Uiso 0.247(7) 1 calc R U P B 2
C201 C 0.131(2) 0.7595(14) 0.4071(15) 0.023(5) Uani 0.247(7) 1 d . U P B 2
C202 C 0.0711(14) 0.6991(12) 0.4032(9) 0.024(3) Uani 0.247(7) 1 d . U P B 2
H202 H 0.088119 0.665865 0.365088 0.029 Uiso 0.247(7) 1 calc R U P B 2
C203 C -0.0141(10) 0.6872(10) 0.4558(8) 0.025(3) Uani 0.247(7) 1 d . U P B 2
H203 H -0.056500 0.645873 0.453668 0.030 Uiso 0.247(7) 1 calc R U P B 2
C204 C -0.0380(12) 0.7358(10) 0.5119(9) 0.025(3) Uani 0.247(7) 1 d . U P B 2
C205 C 0.0249(15) 0.7943(10) 0.5168(7) 0.025(3) Uani 0.247(7) 1 d . U P B 2
C206 C 0.0044(14) 0.8412(11) 0.5767(8) 0.037(4) Uani 0.247(7) 1 d . U P B 2
H206 H 0.049532 0.879684 0.581676 0.045 Uiso 0.247(7) 1 calc R U P B 2
C207 C -0.0846(17) 0.8277(12) 0.6270(10) 0.047(5) Uani 0.247(7) 1 d . U P B 2
H207 H -0.102911 0.860326 0.665507 0.056 Uiso 0.247(7) 1 calc R U P B 2
C208 C -0.1475(17) 0.7677(13) 0.6223(12) 0.046(5) Uani 0.247(7) 1 d . U P B 2
H208 H -0.205625 0.758808 0.658384 0.055 Uiso 0.247(7) 1 calc R U P B 2
C209 C -0.1264(15) 0.7216(12) 0.5665(10) 0.040(4) Uani 0.247(7) 1 d . U P B 2
H209 H -0.169285 0.680884 0.563597 0.048 Uiso 0.247(7) 1 calc R U P B 2
C210 C 0.0682(4) 0.7232(3) 0.4226(3) 0.0222(11) Uani 0.753(7) 1 d . U P B 1
H210 H 0.075501 0.685397 0.388354 0.027 Uiso 0.753(7) 1 calc R U P B 1
C211 C 0.1389(7) 0.7792(4) 0.4151(4) 0.0187(13) Uani 0.753(7) 1 d . U P B 1
C212 C 0.1261(4) 0.8352(4) 0.4668(3) 0.0261(11) Uani 0.753(7) 1 d . U P B 1
H212 H 0.174584 0.873769 0.462303 0.031 Uiso 0.753(7) 1 calc R U P B 1
C213 C 0.0459(4) 0.8348(4) 0.5226(3) 0.0295(11) Uani 0.753(7) 1 d . U P B 1
H213 H 0.038803 0.873565 0.556077 0.035 Uiso 0.753(7) 1 calc R U P B 1
C214 C -0.0268(4) 0.7780(3) 0.5316(3) 0.0264(10) Uani 0.753(7) 1 d . U P B 1
C215 C -0.0154(4) 0.7213(3) 0.4810(3) 0.0241(10) Uani 0.753(7) 1 d . U P B 1
C216 C -0.0877(4) 0.6624(3) 0.4906(3) 0.0295(11) Uani 0.753(7) 1 d . U P B 1
H216 H -0.080766 0.623648 0.457200 0.035 Uiso 0.753(7) 1 calc R U P B 1
C217 C -0.1669(4) 0.6616(3) 0.5476(3) 0.0329(12) Uani 0.753(7) 1 d . U P B 1
H217 H -0.214163 0.621976 0.553570 0.040 Uiso 0.753(7) 1 calc R U P B 1
C218 C -0.1788(5) 0.7185(4) 0.5972(3) 0.0386(14) Uani 0.753(7) 1 d . U P B 1
H218 H -0.234361 0.717445 0.636318 0.046 Uiso 0.753(7) 1 calc R U P B 1
C219 C -0.1112(4) 0.7754(4) 0.5897(3) 0.0355(13) Uani 0.753(7) 1 d . U P B 1
H219 H -0.120542 0.813763 0.623667 0.043 Uiso 0.753(7) 1 calc R U P B 1
C220 C 0.1847(3) 0.6037(2) 0.2488(2) 0.0320(8) Uani 1 1 d . . . . .
H220 H 0.232644 0.603687 0.276425 0.038 Uiso 1 1 calc R U . . .
C221 C 0.1352(3) 0.6728(2) 0.2355(2) 0.0315(8) Uani 1 1 d . . . . .
C222 C 0.0663(3) 0.6727(3) 0.1924(2) 0.0380(9) Uani 1 1 d . . . . .
H222 H 0.032469 0.720230 0.182494 0.046 Uiso 1 1 calc R U . . .
C223 C 0.0482(4) 0.6052(3) 0.1650(2) 0.0439(11) Uani 1 1 d . . . . .
H223 H 0.003618 0.606701 0.135175 0.053 Uiso 1 1 calc R U . . .
C224 C 0.0946(4) 0.5335(3) 0.1802(2) 0.0418(10) Uani 1 1 d . . . . .
C225 C 0.1658(3) 0.5325(3) 0.2223(2) 0.0342(8) Uani 1 1 d . . . . .
C226 C 0.2119(4) 0.4606(3) 0.2381(3) 0.0440(10) Uani 1 1 d . . . . .
H226 H 0.260402 0.459480 0.265330 0.053 Uiso 1 1 calc R U . . .
C227 C 0.1876(4) 0.3931(3) 0.2149(3) 0.0539(13) Uani 1 1 d . . . . .
H227 H 0.218509 0.345198 0.226576 0.065 Uiso 1 1 calc R U . . .
C228 C 0.1173(5) 0.3935(4) 0.1739(3) 0.0637(16) Uani 1 1 d . . . . .
H228 H 0.100702 0.345865 0.158251 0.076 Uiso 1 1 calc R U . . .
C229 C 0.0726(5) 0.4614(4) 0.1563(3) 0.0564(14) Uani 1 1 d . . . . .
H229 H 0.026251 0.460652 0.127766 0.068 Uiso 1 1 calc R U . . .
C230 C 0.4477(3) 0.7032(2) 0.13180(18) 0.0260(7) Uani 1 1 d . . . . .
H230 H 0.495573 0.674988 0.152502 0.031 Uiso 1 1 calc R U . . .
C231 C 0.3572(3) 0.7391(2) 0.17098(17) 0.0240(6) Uani 1 1 d . . . . .
C232 C 0.2849(3) 0.7808(2) 0.13979(19) 0.0298(7) Uani 1 1 d . . . . .
H232 H 0.222620 0.806753 0.166424 0.036 Uiso 1 1 calc R U . . .
C233 C 0.3049(3) 0.7837(3) 0.0716(2) 0.0348(8) Uani 1 1 d . . . . .
H233 H 0.255248 0.810542 0.051513 0.042 Uiso 1 1 calc R U . . .
C234 C 0.3981(4) 0.7474(2) 0.03042(19) 0.0330(8) Uani 1 1 d . . . . .
C235 C 0.4715(3) 0.7073(2) 0.06086(19) 0.0309(8) Uani 1 1 d . . . . .
C236 C 0.5675(4) 0.6737(3) 0.0199(2) 0.0411(10) Uani 1 1 d . . . . .
H236 H 0.617136 0.646576 0.039878 0.049 Uiso 1 1 calc R U . . .
C237 C 0.5886(5) 0.6802(3) -0.0479(2) 0.0502(12) Uani 1 1 d . . . . .
H237 H 0.652423 0.656894 -0.074900 0.060 Uiso 1 1 calc R U . . .
C238 C 0.5169(5) 0.7209(3) -0.0781(2) 0.0499(12) Uani 1 1 d . . . . .
H238 H 0.533737 0.726443 -0.125224 0.060 Uiso 1 1 calc R U . . .
C239 C 0.4229(4) 0.7529(3) -0.0406(2) 0.0432(10) Uani 1 1 d . . . . .
H239 H 0.374092 0.778907 -0.061837 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4516(3) 0.9621(2) 0.3419(2) 0.0290(7) Uani 1 1 d . . . . .
O31 O 0.4778(2) 0.86210(16) 0.41606(13) 0.0288(5) Uani 1 1 d . . . . .
C31 C 0.4366(3) 0.9276(2) 0.40617(19) 0.0317(8) Uani 1 1 d . . . . .
O32 O 0.4310(3) 1.09624(19) 0.3712(2) 0.0515(9) Uani 1 1 d . . . . .
C32 C 0.4145(3) 1.0452(2) 0.3360(2) 0.0379(9) Uani 1 1 d . . . . .
O33 O 0.5280(2) 0.84657(15) 0.28423(12) 0.0254(5) Uani 1 1 d . . . . .
C33 C 0.5051(3) 0.9183(2) 0.28403(19) 0.0240(6) Uani 1 1 d . . . . .
C300 C 0.2767(6) 0.9909(4) 0.4753(4) 0.0253(13) Uani 0.558(7) 1 d . U P C 2
H300 H 0.254687 1.001971 0.435582 0.030 Uiso 0.558(7) 1 calc R U P C 2
C301 C 0.3772(7) 0.9612(4) 0.4715(4) 0.0221(14) Uani 0.558(7) 1 d . U P C 2
C302 C 0.4142(6) 0.9489(4) 0.5300(3) 0.0256(13) Uani 0.558(7) 1 d . U P C 2
H302 H 0.485186 0.930920 0.526572 0.031 Uiso 0.558(7) 1 calc R U P C 2
C303 C 0.3459(5) 0.9633(4) 0.5921(3) 0.0277(14) Uani 0.558(7) 1 d . U P C 2
H303 H 0.370686 0.955318 0.631249 0.033 Uiso 0.558(7) 1 calc R U P C 2
C304 C 0.2393(8) 0.9899(6) 0.5980(5) 0.029(2) Uani 0.558(7) 1 d . U P C 2
C305 C 0.2049(6) 1.0054(4) 0.5386(4) 0.0283(15) Uani 0.558(7) 1 d . U P C 2
C306 C 0.0993(5) 1.0330(4) 0.5446(4) 0.0327(16) Uani 0.558(7) 1 d . U P C 2
H306 H 0.074549 1.043849 0.505827 0.039 Uiso 0.558(7) 1 calc R U P C 2
C307 C 0.0327(7) 1.0442(5) 0.6071(5) 0.0424(19) Uani 0.558(7) 1 d . U P C 2
H307 H -0.037934 1.063542 0.610802 0.051 Uiso 0.558(7) 1 calc R U P C 2
C308 C 0.0658(8) 1.0282(6) 0.6641(6) 0.045(2) Uani 0.558(7) 1 d . U P C 2
H308 H 0.017363 1.036008 0.706392 0.054 Uiso 0.558(7) 1 calc R U P C 2
C309 C 0.1679(7) 1.0009(5) 0.6613(4) 0.0409(19) Uani 0.558(7) 1 d . U P C 2
H309 H 0.189923 0.989758 0.701100 0.049 Uiso 0.558(7) 1 calc R U P C 2
C310 C 0.3532(7) 0.9562(5) 0.5247(5) 0.0270(18) Uani 0.442(7) 1 d . U P C 1
H310 H 0.417605 0.933070 0.531204 0.032 Uiso 0.442(7) 1 calc R U P C 1
C311 C 0.3415(9) 0.9685(6) 0.4602(5) 0.0240(19) Uani 0.442(7) 1 d . U P C 1
C312 C 0.2466(8) 1.0050(6) 0.4502(5) 0.032(2) Uani 0.442(7) 1 d . U P C 1
H312 H 0.239485 1.014695 0.406155 0.038 Uiso 0.442(7) 1 calc R U P C 1
C313 C 0.1649(8) 1.0266(6) 0.5042(5) 0.036(2) Uani 0.442(7) 1 d . U P C 1
H313 H 0.101633 1.051181 0.497175 0.043 Uiso 0.442(7) 1 calc R U P C 1
C314 C 0.1743(8) 1.0124(6) 0.5693(6) 0.032(2) Uani 0.442(7) 1 d . U P C 1
C315 C 0.2694(9) 0.9780(6) 0.5811(6) 0.025(2) Uani 0.442(7) 1 d . U P C 1
C316 C 0.2789(8) 0.9659(6) 0.6470(5) 0.037(2) Uani 0.442(7) 1 d . U P C 1
H316 H 0.343129 0.943613 0.654373 0.045 Uiso 0.442(7) 1 calc R U P C 1
C317 C 0.1961(9) 0.9859(7) 0.7006(5) 0.045(3) Uani 0.442(7) 1 d . U P C 1
H317 H 0.202195 0.976347 0.744938 0.054 Uiso 0.442(7) 1 calc R U P C 1
C318 C 0.1016(11) 1.0209(9) 0.6888(7) 0.053(3) Uani 0.442(7) 1 d . U P C 1
H318 H 0.045218 1.035857 0.726062 0.063 Uiso 0.442(7) 1 calc R U P C 1
C319 C 0.0887(9) 1.0339(7) 0.6266(7) 0.043(3) Uani 0.442(7) 1 d . U P C 1
H319 H 0.024019 1.056986 0.620460 0.051 Uiso 0.442(7) 1 calc R U P C 1
C320 C 0.2902(4) 1.0153(4) 0.2683(3) 0.0538(14) Uani 1 1 d . . . . .
H320 H 0.289507 0.964194 0.285431 0.065 Uiso 1 1 calc R U . . .
C321 C 0.3518(4) 1.0655(3) 0.2863(3) 0.0504(13) Uani 1 1 d . . . . .
C322 C 0.3538(6) 1.1428(4) 0.2607(4) 0.075(2) Uani 1 1 d . . . . .
H322 H 0.395925 1.178713 0.273885 0.090 Uiso 1 1 calc R U . . .
C323 C 0.2927(7) 1.1642(5) 0.2161(4) 0.088(3) Uani 1 1 d . . . . .
H323 H 0.295257 1.214741 0.197842 0.105 Uiso 1 1 calc R U . . .
C324 C 0.2293(5) 1.1140(4) 0.1981(3) 0.0683(19) Uani 1 1 d . . . . .
C325 C 0.2240(4) 1.0386(4) 0.2227(3) 0.0628(16) Uani 1 1 d . . . . .
C326 C 0.1600(4) 0.9866(5) 0.2059(3) 0.074(2) Uani 1 1 d . . . . .
H326 H 0.159548 0.935391 0.222750 0.089 Uiso 1 1 calc R U . . .
C327 C 0.0961(6) 1.0108(6) 0.1638(4) 0.083(2) Uani 1 1 d . U . . .
H327 H 0.050607 0.976596 0.151944 0.099 Uiso 1 1 calc R U . . .
C328 C 0.1003(7) 1.0871(8) 0.1390(5) 0.105(3) Uani 1 1 d . . . . .
H328 H 0.055729 1.102932 0.110860 0.126 Uiso 1 1 calc R U . . .
C329 C 0.1613(7) 1.1371(6) 0.1523(4) 0.090(3) Uani 1 1 d . . . . .
H329 H 0.162336 1.187250 0.133138 0.108 Uiso 1 1 calc R U . . .
C330 C 0.5322(3) 0.9188(2) 0.16175(18) 0.0280(7) Uani 1 1 d . . . . .
H330 H 0.494447 0.873743 0.166613 0.034 Uiso 1 1 calc R U . . .
C331 C 0.5429(3) 0.9556(2) 0.21728(18) 0.0246(6) Uani 1 1 d . . . . .
C332 C 0.5983(3) 1.0236(2) 0.2107(2) 0.0307(8) Uani 1 1 d . . . . .
H332 H 0.603555 1.050621 0.249409 0.037 Uiso 1 1 calc R U . . .
C333 C 0.6440(3) 1.0501(2) 0.1488(2) 0.0355(9) Uani 1 1 d . . . . .
H333 H 0.683062 1.094470 0.144859 0.043 Uiso 1 1 calc R U . . .
C334 C 0.6341(3) 1.0125(2) 0.0903(2) 0.0330(8) Uani 1 1 d . . . . .
C335 C 0.5758(3) 0.9460(2) 0.0972(2) 0.0312(8) Uani 1 1 d . . . . .
C336 C 0.5660(4) 0.9085(3) 0.0387(2) 0.0439(10) Uani 1 1 d . . . . .
H336 H 0.527259 0.863958 0.042632 0.053 Uiso 1 1 calc R U . . .
C337 C 0.6112(5) 0.9350(3) -0.0230(2) 0.0518(13) Uani 1 1 d . . . . .
H337 H 0.603420 0.909200 -0.061680 0.062 Uiso 1 1 calc R U . . .
C338 C 0.6697(4) 1.0008(3) -0.0299(2) 0.0480(12) Uani 1 1 d . . . . .
H338 H 0.700544 1.019350 -0.073111 0.058 Uiso 1 1 calc R U . . .
C339 C 0.6821(4) 1.0377(3) 0.0250(2) 0.0442(11) Uani 1 1 d . . . . .
H339 H 0.723343 1.080993 0.019723 0.053 Uiso 1 1 calc R U . . .
S1 S 0.42341(8) 0.69426(5) 0.53143(4) 0.02676(17) Uani 1 1 d . . . . .
O1 O 0.4911(2) 0.71165(17) 0.46287(13) 0.0324(6) Uani 1 1 d . . . . .
C1 C 0.8485(4) 0.7786(4) 0.3505(4) 0.070(2) Uani 1 1 d . . . . .
H1A H 0.891623 0.812055 0.368613 0.105 Uiso 1 1 calc R U . . .
H1B H 0.873287 0.776008 0.301750 0.105 Uiso 1 1 calc R U . . .
H1C H 0.853851 0.726456 0.368809 0.105 Uiso 1 1 calc R U . . .
C2 C 0.6962(5) 0.8102(3) 0.4614(3) 0.0570(15) Uani 1 1 d . . . . .
H2A H 0.749245 0.837965 0.475392 0.085 Uiso 1 1 calc R U . . .
H2B H 0.702839 0.755583 0.473644 0.085 Uiso 1 1 calc R U . . .
H2C H 0.626147 0.833177 0.483592 0.085 Uiso 1 1 calc R U . . .
S2 S 0.71521(8) 0.81727(6) 0.37304(7) 0.0399(2) Uani 1 1 d . . . . .
O2 O 0.6573(2) 0.75234(17) 0.35298(15) 0.0327(6) Uani 1 1 d . . . . .
C3 C 0.3018(3) 0.7496(2) 0.5382(2) 0.0350(8) Uani 1 1 d . . . . .
H3A H 0.258007 0.746202 0.583735 0.053 Uiso 1 1 calc R U . . .
H3B H 0.265742 0.729315 0.506578 0.053 Uiso 1 1 calc R U . . .
H3C H 0.314745 0.803871 0.527889 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4743(4) 0.7490(3) 0.5875(2) 0.0405(10) Uani 1 1 d . . . . .
H4A H 0.426623 0.749231 0.632186 0.061 Uiso 1 1 calc R U . . .
H4B H 0.480770 0.802310 0.571686 0.061 Uiso 1 1 calc R U . . .
H4C H 0.543453 0.725443 0.589503 0.061 Uiso 1 1 calc R U . . .
S3 S -0.18108(17) 0.75838(14) 0.16701(12) 0.0402(5) Uani 0.5 1 d . . P D 1
O3 O -0.0942(5) 0.7565(6) 0.1060(3) 0.058(2) Uani 0.5 1 d . . P D 1
C5 C -0.2993(6) 0.7518(5) 0.1472(5) 0.0386(19) Uani 0.5 1 d . . P D 1
H5A H -0.302705 0.699315 0.130884 0.058 Uiso 0.5 1 calc R U P D 1
H5B H -0.306007 0.789279 0.112479 0.058 Uiso 0.5 1 calc R U P D 1
H5C H -0.356608 0.762921 0.187126 0.058 Uiso 0.5 1 calc R U P D 1
C6 C -0.2035(8) 0.8572(6) 0.1953(5) 0.045(2) Uani 0.5 1 d . . P D 1
H6A H -0.143930 0.871488 0.211764 0.067 Uiso 0.5 1 calc R U P D 1
H6B H -0.267642 0.863176 0.231480 0.067 Uiso 0.5 1 calc R U P D 1
H6C H -0.211352 0.890829 0.158226 0.067 Uiso 0.5 1 calc R U P D 1
O4 O 0.1711(6) 0.8033(4) -0.0651(3) 0.0462(16) Uani 0.5 1 d . . P E 1
H4 H 0.130052 0.829719 -0.034211 0.069 Uiso 0.5 1 calc R U P E 1
C41 C 0.1534(11) 0.7245(6) -0.0556(5) 0.061(3) Uani 0.5 1 d . . P E 1
H41A H 0.156758 0.712372 -0.009259 0.073 Uiso 0.5 1 calc R U P E 1
H41B H 0.214010 0.694836 -0.085306 0.073 Uiso 0.5 1 calc R U P E 1
C42 C 0.0603(9) 0.6924(7) -0.0653(6) 0.057(3) Uani 0.5 1 d . . P E 1
H42A H 0.063796 0.636734 -0.056125 0.085 Uiso 0.5 1 calc R U P E 1
H42B H -0.001901 0.718109 -0.034915 0.085 Uiso 0.5 1 calc R U P E 1
H42C H 0.055829 0.700425 -0.111597 0.085 Uiso 0.5 1 calc R U P E 1
O5 O 0.0249(8) 0.8723(6) 0.0461(5) 0.030(2) Uiso 0.25 1 d . . P F -1
H5 H -0.011932 0.843001 0.073128 0.045 Uiso 0.25 1 calc R U P F -1
C51 C -0.0415(12) 0.9396(9) 0.0325(8) 0.030(3) Uiso 0.25 1 d . . P F -1
H51A H -0.075426 0.967415 0.074933 0.036 Uiso 0.25 1 calc R U P F -1
H51B H -0.097298 0.921751 0.013266 0.036 Uiso 0.25 1 calc R U P F -1
C52 C 0.0218(14) 0.9934(12) -0.0149(9) 0.041(4) Uiso 0.25 1 d . . P F -1
H52A H -0.023938 1.037783 -0.023134 0.061 Uiso 0.25 1 calc R U P F -1
H52B H 0.076435 1.011716 0.004517 0.061 Uiso 0.25 1 calc R U P F -1
H52C H 0.054591 0.966109 -0.057073 0.061 Uiso 0.25 1 calc R U P F -1
O1W O -0.1904(12) 0.8267(9) 0.1201(8) 0.055(4) Uiso 0.25 1 d . . P G 2
O2W O -0.2074(10) 0.7260(8) 0.0944(7) 0.042(3) Uiso 0.25 1 d . . P H 3
O3W O 0.099(2) 0.7974(16) -0.0167(14) 0.104(8) Uiso 0.25 1 d . . P I 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 O21 2.265(2) . ?
Yb1 O1 2.277(2) . ?
Yb1 O13 2.277(3) . ?
Yb1 O23 2.279(2) . ?
Yb1 O2 2.284(3) . ?
Yb1 O33 2.304(2) . ?
Yb1 O31 2.327(3) . ?
Yb1 O11 2.369(2) . ?
Yb1 S2 3.4680(10) . ?
C10 C13 1.422(5) . ?
C10 C11 1.443(5) . ?
C10 C12 1.471(5) . ?
O11 C11 1.250(4) . ?
C11 C111 1.495(5) . ?
O12 C12 1.237(5) . ?
C12 C121 1.495(6) . ?
O13 C13 1.256(5) . ?
C13 C131 1.513(8) . ?
C13 C101 1.530(12) . ?
C110 C111 1.368(5) . ?
C110 C115 1.418(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.420(5) . ?
C112 C113 1.369(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.417(5) . ?
C113 H113 0.9500 . ?
C114 C119 1.419(5) . ?
C114 C115 1.425(5) . ?
C115 C116 1.403(5) . ?
C116 C117 1.371(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.422(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.365(6) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C121 1.360(6) . ?
C120 C125 1.427(6) . ?
C120 H120 0.9500 . ?
C121 C122 1.436(5) . ?
C122 C123 1.357(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.406(8) . ?
C123 H123 0.9500 . ?
C124 C129 1.425(7) . ?
C124 C125 1.429(7) . ?
C125 C126 1.415(7) . ?
C126 C127 1.389(7) . ?
C126 H126 0.9500 . ?
C127 C128 1.392(10) . ?
C127 H127 0.9500 . ?
C128 C129 1.369(10) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C100 C101 1.339(16) . ?
C100 C105 1.60(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.433(17) . ?
C102 C103 1.404(16) . ?
C102 H102 0.9500 . ?
C103 C104 1.278(19) . ?
C103 H103 0.9500 . ?
C104 C105 1.31(3) . ?
C104 C109 1.64(2) . ?
C105 C106 1.31(3) . ?
C106 C107 1.37(3) . ?
C106 H106 0.9500 . ?
C107 C108 1.34(3) . ?
C107 H107 0.9500 . ?
C108 C109 1.29(3) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C130 C135 1.368(10) . ?
C130 C131 1.384(9) . ?
C130 H130 0.9500 . ?
C131 C132 1.408(9) . ?
C132 C133 1.357(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.450(16) . ?
C133 H133 0.9500 . ?
C134 C139 1.373(13) . ?
C134 C135 1.453(17) . ?
C135 C136 1.434(12) . ?
C136 C137 1.369(10) . ?
C136 H136 0.9500 . ?
C137 C138 1.415(17) . ?
C137 H137 0.9500 . ?
C138 C139 1.377(17) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C20 C21 1.424(5) . ?
C20 C23 1.437(5) . ?
C20 C22 1.479(5) . ?
O21 C21 1.266(4) . ?
C21 C211 1.513(9) . ?
C21 C201 1.56(3) . ?
O22 C22 1.224(5) . ?
C22 C221 1.492(6) . ?
O23 C23 1.257(4) . ?
C23 C231 1.500(5) . ?
C200 C201 1.34(3) . ?
C200 C205 1.45(2) . ?
C200 H200 0.9500 . ?
C201 C202 1.37(3) . ?
C202 C203 1.39(2) . ?
C202 H202 0.9500 . ?
C203 C204 1.39(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.38(3) . ?
C204 C209 1.44(3) . ?
C205 C206 1.44(2) . ?
C206 C207 1.40(3) . ?
C206 H206 0.9500 . ?
C207 C208 1.40(3) . ?
C207 H207 0.9500 . ?
C208 C209 1.37(3) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
C210 C211 1.379(8) . ?
C210 C215 1.422(8) . ?
C210 H210 0.9500 . ?
C211 C212 1.419(9) . ?
C212 C213 1.360(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.407(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.414(8) . ?
C214 C219 1.426(8) . ?
C215 C216 1.430(7) . ?
C216 C217 1.369(7) . ?
C216 H216 0.9500 . ?
C217 C218 1.400(9) . ?
C217 H217 0.9500 . ?
C218 C219 1.362(9) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 C221 1.377(6) . ?
C220 C225 1.418(6) . ?
C220 H220 0.9500 . ?
C221 C222 1.422(5) . ?
C222 C223 1.366(7) . ?
C222 H222 0.9500 . ?
C223 C224 1.409(8) . ?
C223 H223 0.9500 . ?
C224 C229 1.422(7) . ?
C224 C225 1.430(6) . ?
C225 C226 1.414(7) . ?
C226 C227 1.357(7) . ?
C226 H226 0.9500 . ?
C227 C228 1.402(9) . ?
C227 H227 0.9500 . ?
C228 C229 1.361(9) . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
C230 C231 1.372(5) . ?
C230 C235 1.424(5) . ?
C230 H230 0.9500 . ?
C231 C232 1.427(5) . ?
C232 C233 1.369(5) . ?
C232 H232 0.9500 . ?
C233 C234 1.416(6) . ?
C233 H233 0.9500 . ?
C234 C235 1.415(6) . ?
C234 C239 1.426(6) . ?
C235 C236 1.422(6) . ?
C236 C237 1.366(6) . ?
C236 H236 0.9500 . ?
C237 C238 1.399(8) . ?
C237 H237 0.9500 . ?
C238 C239 1.368(8) . ?
C238 H238 0.9500 . ?
C239 H239 0.9500 . ?
C30 C33 1.420(5) . ?
C30 C31 1.426(6) . ?
C30 C32 1.498(6) . ?
O31 C31 1.256(5) . ?
C31 C301 1.481(8) . ?
C31 C311 1.583(11) . ?
O32 C32 1.216(6) . ?
C32 C321 1.493(8) . ?
O33 C33 1.256(4) . ?
C33 C331 1.505(5) . ?
C300 C301 1.368(11) . ?
C300 C305 1.423(11) . ?
C300 H300 0.9500 . ?
C301 C302 1.421(10) . ?
C302 C303 1.386(9) . ?
C302 H302 0.9500 . ?
C303 C304 1.423(12) . ?
C303 H303 0.9500 . ?
C304 C309 1.416(12) . ?
C304 C305 1.426(14) . ?
C305 C306 1.413(11) . ?
C306 C307 1.376(11) . ?
C306 H306 0.9500 . ?
C307 C308 1.374(15) . ?
C307 H307 0.9500 . ?
C308 C309 1.381(14) . ?
C308 H308 0.9500 . ?
C309 H309 0.9500 . ?
C310 C311 1.392(13) . ?
C310 C315 1.425(14) . ?
C310 H310 0.9500 . ?
C311 C312 1.419(13) . ?
C312 C313 1.378(13) . ?
C312 H312 0.9500 . ?
C313 C314 1.399(15) . ?
C313 H313 0.9500 . ?
C314 C315 1.422(15) . ?
C314 C319 1.448(16) . ?
C315 C316 1.409(17) . ?
C316 C317 1.376(14) . ?
C316 H316 0.9500 . ?
C317 C318 1.420(19) . ?
C317 H317 0.9500 . ?
C318 C319 1.354(19) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C320 C321 1.349(9) . ?
C320 C325 1.469(8) . ?
C320 H320 0.9500 . ?
C321 C322 1.435(8) . ?
C322 C323 1.398(11) . ?
C322 H322 0.9500 . ?
C323 C324 1.366(12) . ?
C323 H323 0.9500 . ?
C324 C325 1.398(10) . ?
C324 C329 1.491(11) . ?
C325 C326 1.384(10) . ?
C326 C327 1.394(10) . ?
C326 H326 0.9500 . ?
C327 C328 1.413(14) . ?
C327 H327 0.9500 . ?
C328 C329 1.302(13) . ?
C328 H328 0.9500 . ?
C329 H329 0.9500 . ?
C330 C331 1.360(5) . ?
C330 C335 1.409(5) . ?
C330 H330 0.9500 . ?
C331 C332 1.423(5) . ?
C332 C333 1.365(6) . ?
C332 H332 0.9500 . ?
C333 C334 1.418(6) . ?
C333 H333 0.9500 . ?
C334 C335 1.421(6) . ?
C334 C339 1.423(6) . ?
C335 C336 1.415(6) . ?
C336 C337 1.361(7) . ?
C336 H336 0.9500 . ?
C337 C338 1.413(8) . ?
C337 H337 0.9500 . ?
C338 C339 1.356(7) . ?
C338 H338 0.9500 . ?
C339 H339 0.9500 . ?
S1 O1 1.519(3) . ?
S1 C3 1.779(4) . ?
S1 C4 1.788(4) . ?
C1 S2 1.782(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 S2 1.785(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 O2 1.523(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
S3 O3 1.479(7) . ?
S3 C5 1.720(9) . ?
S3 C6 1.791(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O4 C41 1.405(12) . ?
O4 H4 0.8400 . ?
C41 C42 1.446(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 C51 1.469(19) . ?
O5 H5 0.8400 . ?
C51 C52 1.49(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O21 Yb1 O1 100.19(10) . . ?
O21 Yb1 O13 135.14(9) . . ?
O1 Yb1 O13 94.49(10) . . ?
O21 Yb1 O23 72.73(9) . . ?
O1 Yb1 O23 150.27(10) . . ?
O13 Yb1 O23 73.70(9) . . ?
O21 Yb1 O2 153.80(10) . . ?
O1 Yb1 O2 77.91(11) . . ?
O13 Yb1 O2 70.75(10) . . ?
O23 Yb1 O2 121.13(10) . . ?
O21 Yb1 O33 87.96(9) . . ?
O1 Yb1 O33 139.50(10) . . ?
O13 Yb1 O33 107.43(9) . . ?
O23 Yb1 O33 70.04(9) . . ?
O2 Yb1 O33 77.88(10) . . ?
O21 Yb1 O31 74.69(9) . . ?
O1 Yb1 O31 74.25(10) . . ?
O13 Yb1 O31 150.09(10) . . ?
O23 Yb1 O31 128.35(9) . . ?
O2 Yb1 O31 79.73(10) . . ?
O33 Yb1 O31 69.83(9) . . ?
O21 Yb1 O11 73.02(9) . . ?
O1 Yb1 O11 71.75(10) . . ?
O13 Yb1 O11 71.88(9) . . ?
O23 Yb1 O11 78.61(9) . . ?
O2 Yb1 O11 129.01(10) . . ?
O33 Yb1 O11 147.07(10) . . ?
O31 Yb1 O11 127.18(9) . . ?
O21 Yb1 S2 134.23(6) . . ?
O1 Yb1 S2 76.86(8) . . ?
O13 Yb1 S2 90.30(7) . . ?
O23 Yb1 S2 129.10(6) . . ?
O2 Yb1 S2 19.59(8) . . ?
O33 Yb1 S2 69.57(7) . . ?
O31 Yb1 S2 60.40(7) . . ?
O11 Yb1 S2 142.13(7) . . ?
C13 C10 C11 118.4(3) . . ?
C13 C10 C12 122.4(3) . . ?
C11 C10 C12 119.1(3) . . ?
C11 O11 Yb1 133.7(2) . . ?
O11 C11 C10 123.1(3) . . ?
O11 C11 C111 115.7(3) . . ?
C10 C11 C111 121.1(3) . . ?
O12 C12 C10 122.1(4) . . ?
O12 C12 C121 117.7(4) . . ?
C10 C12 C121 120.1(4) . . ?
C13 O13 Yb1 134.0(2) . . ?
O13 C13 C10 123.9(3) . . ?
O13 C13 C131 109.4(4) . . ?
C10 C13 C131 126.6(4) . . ?
O13 C13 C101 123.4(5) . . ?
C10 C13 C101 111.3(5) . . ?
C111 C110 C115 121.3(3) . . ?
C111 C110 H110 119.3 . . ?
C115 C110 H110 119.3 . . ?
C110 C111 C112 119.7(3) . . ?
C110 C111 C11 120.5(3) . . ?
C112 C111 C11 119.2(3) . . ?
C113 C112 C111 120.6(3) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 120.4(3) . . ?
C112 C113 H113 119.8 . . ?
C114 C113 H113 119.8 . . ?
C113 C114 C119 121.7(3) . . ?
C113 C114 C115 119.4(3) . . ?
C119 C114 C115 119.0(3) . . ?
C116 C115 C110 122.4(3) . . ?
C116 C115 C114 119.1(3) . . ?
C110 C115 C114 118.4(3) . . ?
C117 C116 C115 121.0(4) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 C118 120.1(4) . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C119 C118 C117 120.2(4) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C118 C119 C114 120.7(4) . . ?
C118 C119 H119 119.7 . . ?
C114 C119 H119 119.7 . . ?
C121 C120 C125 121.0(4) . . ?
C121 C120 H120 119.5 . . ?
C125 C120 H120 119.5 . . ?
C120 C121 C122 119.8(4) . . ?
C120 C121 C12 122.1(3) . . ?
C122 C121 C12 117.8(4) . . ?
C123 C122 C121 120.3(5) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C122 C123 C124 121.3(4) . . ?
C122 C123 H123 119.4 . . ?
C124 C123 H123 119.4 . . ?
C123 C124 C129 123.5(5) . . ?
C123 C124 C125 119.1(4) . . ?
C129 C124 C125 117.4(5) . . ?
C126 C125 C120 121.1(4) . . ?
C126 C125 C124 120.3(4) . . ?
C120 C125 C124 118.6(4) . . ?
C127 C126 C125 119.9(5) . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C127 C128 119.8(6) . . ?
C126 C127 H127 120.1 . . ?
C128 C127 H127 120.1 . . ?
C129 C128 C127 121.5(5) . . ?
C129 C128 H128 119.3 . . ?
C127 C128 H128 119.3 . . ?
C128 C129 C124 121.0(6) . . ?
C128 C129 H129 119.5 . . ?
C124 C129 H129 119.5 . . ?
C101 C100 C105 114.9(13) . . ?
C101 C100 H100 122.6 . . ?
C105 C100 H100 122.6 . . ?
C100 C101 C102 122.0(11) . . ?
C100 C101 C13 113.7(11) . . ?
C102 C101 C13 124.4(9) . . ?
C103 C102 C101 121.7(12) . . ?
C103 C102 H102 119.2 . . ?
C101 C102 H102 119.2 . . ?
C104 C103 C102 114.4(13) . . ?
C104 C103 H103 122.8 . . ?
C102 C103 H103 122.8 . . ?
C103 C104 C105 133.8(15) . . ?
C103 C104 C109 112.2(14) . . ?
C105 C104 C109 114.0(14) . . ?
C104 C105 C106 132.2(18) . . ?
C104 C105 C100 113.3(14) . . ?
C106 C105 C100 114.4(18) . . ?
C105 C106 C107 110(2) . . ?
C105 C106 H106 124.8 . . ?
C107 C106 H106 124.8 . . ?
C108 C107 C106 127(3) . . ?
C108 C107 H107 116.6 . . ?
C106 C107 H107 116.6 . . ?
C109 C108 C107 125(2) . . ?
C109 C108 H108 117.3 . . ?
C107 C108 H108 117.3 . . ?
C108 C109 C104 110.9(19) . . ?
C108 C109 H109 124.5 . . ?
C104 C109 H109 124.5 . . ?
C135 C130 C131 121.7(7) . . ?
C135 C130 H130 119.1 . . ?
C131 C130 H130 119.1 . . ?
C130 C131 C132 120.8(6) . . ?
C130 C131 C13 114.8(5) . . ?
C132 C131 C13 124.2(6) . . ?
C133 C132 C131 118.3(7) . . ?
C133 C132 H132 120.9 . . ?
C131 C132 H132 120.9 . . ?
C132 C133 C134 123.9(8) . . ?
C132 C133 H133 118.0 . . ?
C134 C133 H133 118.0 . . ?
C139 C134 C133 125.8(11) . . ?
C139 C134 C135 119.2(11) . . ?
C133 C134 C135 114.9(8) . . ?
C130 C135 C136 123.8(9) . . ?
C130 C135 C134 120.5(9) . . ?
C136 C135 C134 115.7(8) . . ?
C137 C136 C135 123.1(8) . . ?
C137 C136 H136 118.4 . . ?
C135 C136 H136 118.4 . . ?
C136 C137 C138 119.6(8) . . ?
C136 C137 H137 120.2 . . ?
C138 C137 H137 120.2 . . ?
C139 C138 C137 118.4(9) . . ?
C139 C138 H138 120.8 . . ?
C137 C138 H138 120.8 . . ?
C134 C139 C138 123.9(11) . . ?
C134 C139 H139 118.1 . . ?
C138 C139 H139 118.1 . . ?
C21 C20 C23 120.0(3) . . ?
C21 C20 C22 120.3(3) . . ?
C23 C20 C22 119.7(3) . . ?
C21 O21 Yb1 131.6(2) . . ?
O21 C21 C20 123.2(3) . . ?
O21 C21 C211 111.6(4) . . ?
C20 C21 C211 125.2(4) . . ?
O21 C21 C201 123.6(11) . . ?
C20 C21 C201 112.5(10) . . ?
O22 C22 C20 122.4(4) . . ?
O22 C22 C221 119.7(3) . . ?
C20 C22 C221 117.9(3) . . ?
C23 O23 Yb1 137.5(2) . . ?
O23 C23 C20 122.7(3) . . ?
O23 C23 C231 114.6(3) . . ?
C20 C23 C231 122.6(3) . . ?
C201 C200 C205 119(2) . . ?
C201 C200 H200 120.7 . . ?
C205 C200 H200 120.7 . . ?
C200 C201 C202 123(2) . . ?
C200 C201 C21 108.9(18) . . ?
C202 C201 C21 126.9(19) . . ?
C201 C202 C203 119(2) . . ?
C201 C202 H202 120.5 . . ?
C203 C202 H202 120.5 . . ?
C202 C203 C204 120.2(16) . . ?
C202 C203 H203 119.9 . . ?
C204 C203 H203 119.9 . . ?
C205 C204 C203 120.6(15) . . ?
C205 C204 C209 120.1(18) . . ?
C203 C204 C209 119.2(17) . . ?
C204 C205 C206 120.7(17) . . ?
C204 C205 C200 118.2(15) . . ?
C206 C205 C200 121.1(18) . . ?
C207 C206 C205 117.2(19) . . ?
C207 C206 H206 121.4 . . ?
C205 C206 H206 121.4 . . ?
C206 C207 C208 122.0(19) . . ?
C206 C207 H207 119.0 . . ?
C208 C207 H207 119.0 . . ?
C209 C208 C207 121(2) . . ?
C209 C208 H208 119.6 . . ?
C207 C208 H208 119.6 . . ?
C208 C209 C204 119(2) . . ?
C208 C209 H209 120.5 . . ?
C204 C209 H209 120.5 . . ?
C211 C210 C215 120.8(6) . . ?
C211 C210 H210 119.6 . . ?
C215 C210 H210 119.6 . . ?
C210 C211 C212 118.6(7) . . ?
C210 C211 C21 121.9(6) . . ?
C212 C211 C21 119.0(6) . . ?
C213 C212 C211 121.5(6) . . ?
C213 C212 H212 119.3 . . ?
C211 C212 H212 119.3 . . ?
C212 C213 C214 121.0(5) . . ?
C212 C213 H213 119.5 . . ?
C214 C213 H213 119.5 . . ?
C213 C214 C215 118.6(5) . . ?
C213 C214 C219 122.6(5) . . ?
C215 C214 C219 118.7(6) . . ?
C214 C215 C210 119.5(5) . . ?
C214 C215 C216 118.8(6) . . ?
C210 C215 C216 121.7(6) . . ?
C217 C216 C215 120.4(5) . . ?
C217 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C216 C217 C218 120.6(5) . . ?
C216 C217 H217 119.7 . . ?
C218 C217 H217 119.7 . . ?
C219 C218 C217 120.5(6) . . ?
C219 C218 H218 119.7 . . ?
C217 C218 H218 119.7 . . ?
C218 C219 C214 120.9(6) . . ?
C218 C219 H219 119.6 . . ?
C214 C219 H219 119.6 . . ?
C221 C220 C225 121.4(4) . . ?
C221 C220 H220 119.3 . . ?
C225 C220 H220 119.3 . . ?
C220 C221 C222 119.1(4) . . ?
C220 C221 C22 121.6(3) . . ?
C222 C221 C22 119.2(4) . . ?
C223 C222 C221 120.8(4) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C222 C223 C224 121.1(4) . . ?
C222 C223 H223 119.5 . . ?
C224 C223 H223 119.5 . . ?
C223 C224 C229 123.0(5) . . ?
C223 C224 C225 118.9(4) . . ?
C229 C224 C225 118.1(5) . . ?
C226 C225 C220 122.2(4) . . ?
C226 C225 C224 119.1(4) . . ?
C220 C225 C224 118.6(4) . . ?
C227 C226 C225 120.9(5) . . ?
C227 C226 H226 119.6 . . ?
C225 C226 H226 119.6 . . ?
C226 C227 C228 120.4(6) . . ?
C226 C227 H227 119.8 . . ?
C228 C227 H227 119.8 . . ?
C229 C228 C227 120.8(5) . . ?
C229 C228 H228 119.6 . . ?
C227 C228 H228 119.6 . . ?
C228 C229 C224 120.7(5) . . ?
C228 C229 H229 119.6 . . ?
C224 C229 H229 119.6 . . ?
C231 C230 C235 121.5(3) . . ?
C231 C230 H230 119.2 . . ?
C235 C230 H230 119.2 . . ?
C230 C231 C232 119.2(3) . . ?
C230 C231 C23 117.9(3) . . ?
C232 C231 C23 122.7(3) . . ?
C233 C232 C231 120.2(4) . . ?
C233 C232 H232 119.9 . . ?
C231 C232 H232 119.9 . . ?
C232 C233 C234 121.4(4) . . ?
C232 C233 H233 119.3 . . ?
C234 C233 H233 119.3 . . ?
C235 C234 C233 118.8(3) . . ?
C235 C234 C239 118.8(4) . . ?
C233 C234 C239 122.3(4) . . ?
C234 C235 C236 119.2(4) . . ?
C234 C235 C230 118.8(4) . . ?
C236 C235 C230 122.0(4) . . ?
C237 C236 C235 120.4(5) . . ?
C237 C236 H236 119.8 . . ?
C235 C236 H236 119.8 . . ?
C236 C237 C238 120.5(5) . . ?
C236 C237 H237 119.7 . . ?
C238 C237 H237 119.7 . . ?
C239 C238 C237 120.9(4) . . ?
C239 C238 H238 119.6 . . ?
C237 C238 H238 119.6 . . ?
C238 C239 C234 120.2(5) . . ?
C238 C239 H239 119.9 . . ?
C234 C239 H239 119.9 . . ?
C33 C30 C31 119.9(3) . . ?
C33 C30 C32 120.2(3) . . ?
C31 C30 C32 119.8(4) . . ?
C31 O31 Yb1 128.4(2) . . ?
O31 C31 C30 123.4(3) . . ?
O31 C31 C301 108.4(4) . . ?
C30 C31 C301 128.1(5) . . ?
O31 C31 C311 121.4(5) . . ?
C30 C31 C311 113.3(5) . . ?
O32 C32 C321 118.9(4) . . ?
O32 C32 C30 122.6(5) . . ?
C321 C32 C30 118.4(4) . . ?
C33 O33 Yb1 136.1(2) . . ?
O33 C33 C30 123.6(3) . . ?
O33 C33 C331 114.3(3) . . ?
C30 C33 C331 122.1(3) . . ?
C301 C300 C305 120.4(8) . . ?
C301 C300 H300 119.8 . . ?
C305 C300 H300 119.8 . . ?
C300 C301 C302 121.0(7) . . ?
C300 C301 C31 116.6(7) . . ?
C302 C301 C31 121.3(7) . . ?
C303 C302 C301 119.5(7) . . ?
C303 C302 H302 120.2 . . ?
C301 C302 H302 120.2 . . ?
C302 C303 C304 120.9(7) . . ?
C302 C303 H303 119.6 . . ?
C304 C303 H303 119.6 . . ?
C309 C304 C303 121.0(9) . . ?
C309 C304 C305 120.2(9) . . ?
C303 C304 C305 118.7(8) . . ?
C306 C305 C300 122.1(8) . . ?
C306 C305 C304 118.5(8) . . ?
C300 C305 C304 119.4(8) . . ?
C307 C306 C305 119.6(8) . . ?
C307 C306 H306 120.2 . . ?
C305 C306 H306 120.2 . . ?
C308 C307 C306 121.6(8) . . ?
C308 C307 H307 119.2 . . ?
C306 C307 H307 119.2 . . ?
C307 C308 C309 121.4(10) . . ?
C307 C308 H308 119.3 . . ?
C309 C308 H308 119.3 . . ?
C308 C309 C304 118.6(9) . . ?
C308 C309 H309 120.7 . . ?
C304 C309 H309 120.7 . . ?
C311 C310 C315 120.6(9) . . ?
C311 C310 H310 119.7 . . ?
C315 C310 H310 119.7 . . ?
C310 C311 C312 120.0(9) . . ?
C310 C311 C31 111.6(8) . . ?
C312 C311 C31 127.9(8) . . ?
C313 C312 C311 120.2(10) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C312 C313 C314 120.5(10) . . ?
C312 C313 H313 119.8 . . ?
C314 C313 H313 119.8 . . ?
C313 C314 C315 120.8(11) . . ?
C313 C314 C319 121.1(10) . . ?
C315 C314 C319 118.1(11) . . ?
C316 C315 C314 120.3(11) . . ?
C316 C315 C310 121.8(10) . . ?
C314 C315 C310 118.0(11) . . ?
C317 C316 C315 120.7(10) . . ?
C317 C316 H316 119.6 . . ?
C315 C316 H316 119.6 . . ?
C316 C317 C318 119.0(11) . . ?
C316 C317 H317 120.5 . . ?
C318 C317 H317 120.5 . . ?
C319 C318 C317 122.5(11) . . ?
C319 C318 H318 118.8 . . ?
C317 C318 H318 118.8 . . ?
C318 C319 C314 119.4(11) . . ?
C318 C319 H319 120.3 . . ?
C314 C319 H319 120.3 . . ?
C321 C320 C325 120.9(6) . . ?
C321 C320 H320 119.5 . . ?
C325 C320 H320 119.5 . . ?
C320 C321 C322 120.1(6) . . ?
C320 C321 C32 122.2(5) . . ?
C322 C321 C32 117.6(6) . . ?
C323 C322 C321 118.8(8) . . ?
C323 C322 H322 120.6 . . ?
C321 C322 H322 120.6 . . ?
C324 C323 C322 121.4(7) . . ?
C324 C323 H323 119.3 . . ?
C322 C323 H323 119.3 . . ?
C323 C324 C325 121.5(7) . . ?
C323 C324 C329 121.8(7) . . ?
C325 C324 C329 116.7(8) . . ?
C326 C325 C324 122.9(7) . . ?
C326 C325 C320 119.9(7) . . ?
C324 C325 C320 117.2(7) . . ?
C325 C326 C327 118.8(8) . . ?
C325 C326 H326 120.6 . . ?
C327 C326 H326 120.6 . . ?
C326 C327 C328 118.8(9) . . ?
C326 C327 H327 120.6 . . ?
C328 C327 H327 120.6 . . ?
C329 C328 C327 124.4(10) . . ?
C329 C328 H328 117.8 . . ?
C327 C328 H328 117.8 . . ?
C328 C329 C324 118.4(9) . . ?
C328 C329 H329 120.8 . . ?
C324 C329 H329 120.8 . . ?
C331 C330 C335 121.5(3) . . ?
C331 C330 H330 119.2 . . ?
C335 C330 H330 119.2 . . ?
C330 C331 C332 119.8(3) . . ?
C330 C331 C33 118.5(3) . . ?
C332 C331 C33 121.4(3) . . ?
C333 C332 C331 120.1(4) . . ?
C333 C332 H332 120.0 . . ?
C331 C332 H332 120.0 . . ?
C332 C333 C334 121.0(4) . . ?
C332 C333 H333 119.5 . . ?
C334 C333 H333 119.5 . . ?
C333 C334 C335 118.7(4) . . ?
C333 C334 C339 122.5(4) . . ?
C335 C334 C339 118.8(4) . . ?
C330 C335 C336 122.5(4) . . ?
C330 C335 C334 118.9(4) . . ?
C336 C335 C334 118.6(4) . . ?
C337 C336 C335 121.1(5) . . ?
C337 C336 H336 119.4 . . ?
C335 C336 H336 119.4 . . ?
C336 C337 C338 120.3(5) . . ?
C336 C337 H337 119.9 . . ?
C338 C337 H337 119.9 . . ?
C339 C338 C337 120.3(4) . . ?
C339 C338 H338 119.8 . . ?
C337 C338 H338 119.8 . . ?
C338 C339 C334 120.8(5) . . ?
C338 C339 H339 119.6 . . ?
C334 C339 H339 119.6 . . ?
O1 S1 C3 105.74(17) . . ?
O1 S1 C4 104.1(2) . . ?
C3 S1 C4 99.1(2) . . ?
S1 O1 Yb1 142.81(18) . . ?
S2 C1 H1A 109.5 . . ?
S2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 S2 C1 102.8(2) . . ?
O2 S2 C2 105.7(2) . . ?
C1 S2 C2 97.2(3) . . ?
O2 S2 Yb1 30.19(11) . . ?
C1 S2 Yb1 132.9(2) . . ?
C2 S2 Yb1 99.18(18) . . ?
S2 O2 Yb1 130.22(17) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 S3 C5 110.9(5) . . ?
O3 S3 C6 106.2(5) . . ?
C5 S3 C6 97.1(4) . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C41 O4 H4 109.5 . . ?
O4 C41 C42 122.9(12) . . ?
O4 C41 H41A 106.6 . . ?
C42 C41 H41A 106.6 . . ?
O4 C41 H41B 106.6 . . ?
C42 C41 H41B 106.6 . . ?
H41A C41 H41B 106.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 O5 H5 109.5 . . ?
O5 C51 C52 110.9(13) . . ?
O5 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Yb1 O11 C11 C10 -36.0(5) . . . . ?
Yb1 O11 C11 C111 140.3(3) . . . . ?
C13 C10 C11 O11 18.4(5) . . . . ?
C12 C10 C11 O11 -158.1(3) . . . . ?
C13 C10 C11 C111 -157.6(3) . . . . ?
C12 C10 C11 C111 25.8(5) . . . . ?
C13 C10 C12 O12 -148.5(4) . . . . ?
C11 C10 C12 O12 28.0(5) . . . . ?
C13 C10 C12 C121 35.2(5) . . . . ?
C11 C10 C12 C121 -148.4(3) . . . . ?
Yb1 O13 C13 C10 -45.3(5) . . . . ?
Yb1 O13 C13 C131 138.2(4) . . . . ?
Yb1 O13 C13 C101 119.8(6) . . . . ?
C11 C10 C13 O13 20.3(5) . . . . ?
C12 C10 C13 O13 -163.2(3) . . . . ?
C11 C10 C13 C131 -163.7(5) . . . . ?
C12 C10 C13 C131 12.7(7) . . . . ?
C11 C10 C13 C101 -146.3(5) . . . . ?
C12 C10 C13 C101 30.2(6) . . . . ?
C115 C110 C111 C112 -1.1(6) . . . . ?
C115 C110 C111 C11 -172.6(3) . . . . ?
O11 C11 C111 C110 39.2(5) . . . . ?
C10 C11 C111 C110 -144.4(4) . . . . ?
O11 C11 C111 C112 -132.3(3) . . . . ?
C10 C11 C111 C112 44.0(5) . . . . ?
C110 C111 C112 C113 -2.2(5) . . . . ?
C11 C111 C112 C113 169.4(3) . . . . ?
C111 C112 C113 C114 2.9(6) . . . . ?
C112 C113 C114 C119 178.6(4) . . . . ?
C112 C113 C114 C115 -0.3(6) . . . . ?
C111 C110 C115 C116 -177.1(4) . . . . ?
C111 C110 C115 C114 3.6(6) . . . . ?
C113 C114 C115 C116 177.8(4) . . . . ?
C119 C114 C115 C116 -1.1(6) . . . . ?
C113 C114 C115 C110 -2.9(6) . . . . ?
C119 C114 C115 C110 178.2(4) . . . . ?
C110 C115 C116 C117 -179.1(5) . . . . ?
C114 C115 C116 C117 0.2(7) . . . . ?
C115 C116 C117 C118 0.9(8) . . . . ?
C116 C117 C118 C119 -0.9(8) . . . . ?
C117 C118 C119 C114 0.0(7) . . . . ?
C113 C114 C119 C118 -177.9(4) . . . . ?
C115 C114 C119 C118 1.0(6) . . . . ?
C125 C120 C121 C122 -1.2(6) . . . . ?
C125 C120 C121 C12 172.5(4) . . . . ?
O12 C12 C121 C120 -140.7(4) . . . . ?
C10 C12 C121 C120 35.8(5) . . . . ?
O12 C12 C121 C122 33.2(5) . . . . ?
C10 C12 C121 C122 -150.3(4) . . . . ?
C120 C121 C122 C123 0.0(7) . . . . ?
C12 C121 C122 C123 -174.0(4) . . . . ?
C121 C122 C123 C124 2.3(8) . . . . ?
C122 C123 C124 C129 175.4(6) . . . . ?
C122 C123 C124 C125 -3.2(8) . . . . ?
C121 C120 C125 C126 -178.3(4) . . . . ?
C121 C120 C125 C124 0.2(6) . . . . ?
C123 C124 C125 C126 -179.5(5) . . . . ?
C129 C124 C125 C126 1.8(7) . . . . ?
C123 C124 C125 C120 1.9(7) . . . . ?
C129 C124 C125 C120 -176.8(5) . . . . ?
C120 C125 C126 C127 176.1(4) . . . . ?
C124 C125 C126 C127 -2.4(7) . . . . ?
C125 C126 C127 C128 0.6(8) . . . . ?
C126 C127 C128 C129 1.9(10) . . . . ?
C127 C128 C129 C124 -2.5(11) . . . . ?
C123 C124 C129 C128 -178.0(6) . . . . ?
C125 C124 C129 C128 0.6(9) . . . . ?
C105 C100 C101 C102 1.9(17) . . . . ?
C105 C100 C101 C13 -177.5(10) . . . . ?
O13 C13 C101 C100 44.7(11) . . . . ?
C10 C13 C101 C100 -148.5(8) . . . . ?
O13 C13 C101 C102 -134.7(9) . . . . ?
C10 C13 C101 C102 32.0(11) . . . . ?
C100 C101 C102 C103 -0.3(17) . . . . ?
C13 C101 C102 C103 179.0(10) . . . . ?
C101 C102 C103 C104 -1.3(18) . . . . ?
C102 C103 C104 C105 1(3) . . . . ?
C102 C103 C104 C109 178.3(11) . . . . ?
C103 C104 C105 C106 -177(2) . . . . ?
C109 C104 C105 C106 6(3) . . . . ?
C103 C104 C105 C100 0(3) . . . . ?
C109 C104 C105 C100 -176.6(12) . . . . ?
C101 C100 C105 C104 -2(2) . . . . ?
C101 C100 C105 C106 175.7(16) . . . . ?
C104 C105 C106 C107 -6(3) . . . . ?
C100 C105 C106 C107 177.3(18) . . . . ?
C105 C106 C107 C108 1(4) . . . . ?
C106 C107 C108 C109 2(5) . . . . ?
C107 C108 C109 C104 -1(3) . . . . ?
C103 C104 C109 C108 -179.8(17) . . . . ?
C105 C104 C109 C108 -2(2) . . . . ?
C135 C130 C131 C132 -0.2(12) . . . . ?
C135 C130 C131 C13 174.4(7) . . . . ?
O13 C13 C131 C130 -137.7(6) . . . . ?
C10 C13 C131 C130 45.9(8) . . . . ?
O13 C13 C131 C132 36.8(8) . . . . ?
C10 C13 C131 C132 -139.7(7) . . . . ?
C130 C131 C132 C133 -0.6(12) . . . . ?
C13 C131 C132 C133 -174.8(7) . . . . ?
C131 C132 C133 C134 1.0(13) . . . . ?
C132 C133 C134 C139 175.9(11) . . . . ?
C132 C133 C134 C135 -0.5(15) . . . . ?
C131 C130 C135 C136 -178.3(8) . . . . ?
C131 C130 C135 C134 0.7(14) . . . . ?
C139 C134 C135 C130 -177.0(10) . . . . ?
C133 C134 C135 C130 -0.3(15) . . . . ?
C139 C134 C135 C136 2.1(16) . . . . ?
C133 C134 C135 C136 178.8(9) . . . . ?
C130 C135 C136 C137 177.7(9) . . . . ?
C134 C135 C136 C137 -1.3(14) . . . . ?
C135 C136 C137 C138 -0.4(15) . . . . ?
C136 C137 C138 C139 1.4(17) . . . . ?
C133 C134 C139 C138 -177.5(12) . . . . ?
C135 C134 C139 C138 -1.2(19) . . . . ?
C137 C138 C139 C134 -0.6(19) . . . . ?
Yb1 O21 C21 C20 -44.9(5) . . . . ?
Yb1 O21 C21 C211 136.0(4) . . . . ?
Yb1 O21 C21 C201 125.1(11) . . . . ?
C23 C20 C21 O21 13.0(5) . . . . ?
C22 C20 C21 O21 -166.4(3) . . . . ?
C23 C20 C21 C211 -168.0(5) . . . . ?
C22 C20 C21 C211 12.6(6) . . . . ?
C23 C20 C21 C201 -158.0(11) . . . . ?
C22 C20 C21 C201 22.6(11) . . . . ?
C21 C20 C22 O22 50.8(5) . . . . ?
C23 C20 C22 O22 -128.5(4) . . . . ?
C21 C20 C22 C221 -127.7(4) . . . . ?
C23 C20 C22 C221 52.9(5) . . . . ?
Yb1 O23 C23 C20 -15.7(5) . . . . ?
Yb1 O23 C23 C231 161.0(2) . . . . ?
C21 C20 C23 O23 16.0(5) . . . . ?
C22 C20 C23 O23 -164.7(3) . . . . ?
C21 C20 C23 C231 -160.5(3) . . . . ?
C22 C20 C23 C231 18.8(5) . . . . ?
C205 C200 C201 C202 -4(4) . . . . ?
C205 C200 C201 C21 -173.3(14) . . . . ?
O21 C21 C201 C200 31(2) . . . . ?
C20 C21 C201 C200 -157.6(15) . . . . ?
O21 C21 C201 C202 -137(2) . . . . ?
C20 C21 C201 C202 34(3) . . . . ?
C200 C201 C202 C203 4(4) . . . . ?
C21 C201 C202 C203 171.1(19) . . . . ?
C201 C202 C203 C204 -1(3) . . . . ?
C202 C203 C204 C205 -2(2) . . . . ?
C202 C203 C204 C209 -179.2(15) . . . . ?
C203 C204 C205 C206 -175.8(14) . . . . ?
C209 C204 C205 C206 1(2) . . . . ?
C203 C204 C205 C200 2(2) . . . . ?
C209 C204 C205 C200 179.0(15) . . . . ?
C201 C200 C205 C204 1(3) . . . . ?
C201 C200 C205 C206 179(2) . . . . ?
C204 C205 C206 C207 -4(2) . . . . ?
C200 C205 C206 C207 178.4(16) . . . . ?
C205 C206 C207 C208 5(3) . . . . ?
C206 C207 C208 C209 -3(3) . . . . ?
C207 C208 C209 C204 0(3) . . . . ?
C205 C204 C209 C208 1(2) . . . . ?
C203 C204 C209 C208 177.8(16) . . . . ?
C215 C210 C211 C212 -0.3(10) . . . . ?
C215 C210 C211 C21 171.1(5) . . . . ?
O21 C21 C211 C210 -140.8(6) . . . . ?
C20 C21 C211 C210 40.1(9) . . . . ?
O21 C21 C211 C212 30.6(8) . . . . ?
C20 C21 C211 C212 -148.5(6) . . . . ?
C210 C211 C212 C213 -0.5(11) . . . . ?
C21 C211 C212 C213 -172.2(6) . . . . ?
C211 C212 C213 C214 0.9(10) . . . . ?
C212 C213 C214 C215 -0.5(8) . . . . ?
C212 C213 C214 C219 179.4(6) . . . . ?
C213 C214 C215 C210 -0.3(7) . . . . ?
C219 C214 C215 C210 179.8(5) . . . . ?
C213 C214 C215 C216 178.6(5) . . . . ?
C219 C214 C215 C216 -1.2(7) . . . . ?
C211 C210 C215 C214 0.7(8) . . . . ?
C211 C210 C215 C216 -178.2(6) . . . . ?
C214 C215 C216 C217 0.5(7) . . . . ?
C210 C215 C216 C217 179.4(5) . . . . ?
C215 C216 C217 C218 0.4(8) . . . . ?
C216 C217 C218 C219 -0.5(9) . . . . ?
C217 C218 C219 C214 -0.3(9) . . . . ?
C213 C214 C219 C218 -178.7(6) . . . . ?
C215 C214 C219 C218 1.2(8) . . . . ?
C225 C220 C221 C222 -2.1(6) . . . . ?
C225 C220 C221 C22 173.4(4) . . . . ?
O22 C22 C221 C220 -151.1(4) . . . . ?
C20 C22 C221 C220 27.4(5) . . . . ?
O22 C22 C221 C222 24.4(6) . . . . ?
C20 C22 C221 C222 -157.1(4) . . . . ?
C220 C221 C222 C223 0.7(6) . . . . ?
C22 C221 C222 C223 -174.9(4) . . . . ?
C221 C222 C223 C224 2.0(7) . . . . ?
C222 C223 C224 C229 175.8(5) . . . . ?
C222 C223 C224 C225 -3.2(7) . . . . ?
C221 C220 C225 C226 -176.8(4) . . . . ?
C221 C220 C225 C224 0.8(6) . . . . ?
C223 C224 C225 C226 179.5(4) . . . . ?
C229 C224 C225 C226 0.5(6) . . . . ?
C223 C224 C225 C220 1.8(6) . . . . ?
C229 C224 C225 C220 -177.2(4) . . . . ?
C220 C225 C226 C227 176.3(4) . . . . ?
C224 C225 C226 C227 -1.3(7) . . . . ?
C225 C226 C227 C228 0.9(8) . . . . ?
C226 C227 C228 C229 0.4(9) . . . . ?
C227 C228 C229 C224 -1.3(9) . . . . ?
C223 C224 C229 C228 -178.2(5) . . . . ?
C225 C224 C229 C228 0.8(8) . . . . ?
C235 C230 C231 C232 0.6(5) . . . . ?
C235 C230 C231 C23 -174.0(3) . . . . ?
O23 C23 C231 C230 21.6(5) . . . . ?
C20 C23 C231 C230 -161.7(3) . . . . ?
O23 C23 C231 C232 -152.8(3) . . . . ?
C20 C23 C231 C232 23.9(5) . . . . ?
C230 C231 C232 C233 1.2(6) . . . . ?
C23 C231 C232 C233 175.5(4) . . . . ?
C231 C232 C233 C234 -1.6(6) . . . . ?
C232 C233 C234 C235 0.2(6) . . . . ?
C232 C233 C234 C239 -176.8(4) . . . . ?
C233 C234 C235 C236 -177.2(4) . . . . ?
C239 C234 C235 C236 -0.1(6) . . . . ?
C233 C234 C235 C230 1.6(6) . . . . ?
C239 C234 C235 C230 178.6(4) . . . . ?
C231 C230 C235 C234 -2.0(6) . . . . ?
C231 C230 C235 C236 176.7(4) . . . . ?
C234 C235 C236 C237 0.1(7) . . . . ?
C230 C235 C236 C237 -178.6(4) . . . . ?
C235 C236 C237 C238 0.9(8) . . . . ?
C236 C237 C238 C239 -2.1(9) . . . . ?
C237 C238 C239 C234 2.1(8) . . . . ?
C235 C234 C239 C238 -1.0(7) . . . . ?
C233 C234 C239 C238 175.9(5) . . . . ?
Yb1 O31 C31 C30 -47.5(5) . . . . ?
Yb1 O31 C31 C301 135.1(4) . . . . ?
Yb1 O31 C31 C311 116.2(6) . . . . ?
C33 C30 C31 O31 7.7(6) . . . . ?
C32 C30 C31 O31 -169.9(4) . . . . ?
C33 C30 C31 C301 -175.3(5) . . . . ?
C32 C30 C31 C301 7.0(8) . . . . ?
C33 C30 C31 C311 -157.1(5) . . . . ?
C32 C30 C31 C311 25.2(7) . . . . ?
C33 C30 C32 O32 -131.6(4) . . . . ?
C31 C30 C32 O32 46.1(6) . . . . ?
C33 C30 C32 C321 50.5(5) . . . . ?
C31 C30 C32 C321 -131.8(4) . . . . ?
Yb1 O33 C33 C30 12.4(6) . . . . ?
Yb1 O33 C33 C331 -170.0(2) . . . . ?
C31 C30 C33 O33 10.5(6) . . . . ?
C32 C30 C33 O33 -171.8(4) . . . . ?
C31 C30 C33 C331 -166.9(3) . . . . ?
C32 C30 C33 C331 10.7(6) . . . . ?
C305 C300 C301 C302 -4.1(10) . . . . ?
C305 C300 C301 C31 163.3(6) . . . . ?
O31 C31 C301 C300 -131.2(6) . . . . ?
C30 C31 C301 C300 51.5(8) . . . . ?
O31 C31 C301 C302 36.2(8) . . . . ?
C30 C31 C301 C302 -141.1(6) . . . . ?
C300 C301 C302 C303 3.4(10) . . . . ?
C31 C301 C302 C303 -163.4(6) . . . . ?
C301 C302 C303 C304 0.3(11) . . . . ?
C302 C303 C304 C309 176.7(8) . . . . ?
C302 C303 C304 C305 -3.1(12) . . . . ?
C301 C300 C305 C306 -177.4(7) . . . . ?
C301 C300 C305 C304 1.2(10) . . . . ?
C309 C304 C305 C306 1.2(12) . . . . ?
C303 C304 C305 C306 -179.0(7) . . . . ?
C309 C304 C305 C300 -177.4(7) . . . . ?
C303 C304 C305 C300 2.4(12) . . . . ?
C300 C305 C306 C307 178.4(7) . . . . ?
C304 C305 C306 C307 -0.1(11) . . . . ?
C305 C306 C307 C308 -0.9(13) . . . . ?
C306 C307 C308 C309 0.8(15) . . . . ?
C307 C308 C309 C304 0.3(15) . . . . ?
C303 C304 C309 C308 178.9(9) . . . . ?
C305 C304 C309 C308 -1.3(14) . . . . ?
C315 C310 C311 C312 1.9(14) . . . . ?
C315 C310 C311 C31 -170.6(8) . . . . ?
O31 C31 C311 C310 38.7(10) . . . . ?
C30 C31 C311 C310 -156.1(7) . . . . ?
O31 C31 C311 C312 -133.0(9) . . . . ?
C30 C31 C311 C312 32.1(12) . . . . ?
C310 C311 C312 C313 -1.8(15) . . . . ?
C31 C311 C312 C313 169.4(9) . . . . ?
C311 C312 C313 C314 -0.2(15) . . . . ?
C312 C313 C314 C315 2.1(15) . . . . ?
C312 C313 C314 C319 -179.3(10) . . . . ?
C313 C314 C315 C316 178.4(10) . . . . ?
C319 C314 C315 C316 -0.2(15) . . . . ?
C313 C314 C315 C310 -2.0(15) . . . . ?
C319 C314 C315 C310 179.4(9) . . . . ?
C311 C310 C315 C316 179.6(10) . . . . ?
C311 C310 C315 C314 0.0(15) . . . . ?
C314 C315 C316 C317 1.0(16) . . . . ?
C310 C315 C316 C317 -178.6(10) . . . . ?
C315 C316 C317 C318 -1.7(18) . . . . ?
C316 C317 C318 C319 2(2) . . . . ?
C317 C318 C319 C314 -1(2) . . . . ?
C313 C314 C319 C318 -178.5(11) . . . . ?
C315 C314 C319 C318 0.1(17) . . . . ?
C325 C320 C321 C322 -0.2(8) . . . . ?
C325 C320 C321 C32 175.9(4) . . . . ?
O32 C32 C321 C320 -148.7(5) . . . . ?
C30 C32 C321 C320 29.3(7) . . . . ?
O32 C32 C321 C322 27.5(7) . . . . ?
C30 C32 C321 C322 -154.5(5) . . . . ?
C320 C321 C322 C323 -1.3(9) . . . . ?
C32 C321 C322 C323 -177.6(5) . . . . ?
C321 C322 C323 C324 1.9(10) . . . . ?
C322 C323 C324 C325 -1.1(10) . . . . ?
C322 C323 C324 C329 178.0(6) . . . . ?
C323 C324 C325 C326 179.5(6) . . . . ?
C329 C324 C325 C326 0.4(8) . . . . ?
C323 C324 C325 C320 -0.5(8) . . . . ?
C329 C324 C325 C320 -179.6(5) . . . . ?
C321 C320 C325 C326 -178.8(5) . . . . ?
C321 C320 C325 C324 1.1(8) . . . . ?
C324 C325 C326 C327 -1.5(9) . . . . ?
C320 C325 C326 C327 178.5(5) . . . . ?
C325 C326 C327 C328 0.9(10) . . . . ?
C326 C327 C328 C329 0.8(12) . . . . ?
C327 C328 C329 C324 -1.9(12) . . . . ?
C323 C324 C329 C328 -177.8(7) . . . . ?
C325 C324 C329 C328 1.3(10) . . . . ?
C335 C330 C331 C332 0.7(6) . . . . ?
C335 C330 C331 C33 -173.1(3) . . . . ?
O33 C33 C331 C330 42.8(5) . . . . ?
C30 C33 C331 C330 -139.6(4) . . . . ?
O33 C33 C331 C332 -130.9(4) . . . . ?
C30 C33 C331 C332 46.7(5) . . . . ?
C330 C331 C332 C333 -2.5(6) . . . . ?
C33 C331 C332 C333 171.1(4) . . . . ?
C331 C332 C333 C334 2.3(6) . . . . ?
C332 C333 C334 C335 -0.3(6) . . . . ?
C332 C333 C334 C339 -178.9(4) . . . . ?
C331 C330 C335 C336 179.7(4) . . . . ?
C331 C330 C335 C334 1.4(6) . . . . ?
C333 C334 C335 C330 -1.6(6) . . . . ?
C339 C334 C335 C330 177.2(4) . . . . ?
C333 C334 C335 C336 -180.0(4) . . . . ?
C339 C334 C335 C336 -1.3(6) . . . . ?
C330 C335 C336 C337 -178.4(5) . . . . ?
C334 C335 C336 C337 0.0(7) . . . . ?
C335 C336 C337 C338 0.4(8) . . . . ?
C336 C337 C338 C339 0.6(8) . . . . ?
C337 C338 C339 C334 -1.9(8) . . . . ?
C333 C334 C339 C338 -179.1(5) . . . . ?
C335 C334 C339 C338 2.2(7) . . . . ?
C3 S1 O1 Yb1 -28.1(4) . . . . ?
C4 S1 O1 Yb1 -132.0(3) . . . . ?
C1 S2 O2 Yb1 -177.4(3) . . . . ?
C2 S2 O2 Yb1 81.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B O32 0.98 2.62 3.250(5) 122.1 2_676 yes
C5^a H5C^a O33 0.98 2.58 3.494(9) 155.9 1_455 yes
C6^a H6B^a S2 0.98 2.98 3.639(11) 125.3 1_455 yes

_refine_diff_density_max         2.073
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_mxm322la
_database_code_depnum_ccdc_archive 'CCDC 1876763'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

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

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C106 H63 D12 O11 S2 Yb), C2 D6 O S, 1.5(C2 H6 O, H2 O)'
_chemical_formula_sum            'C217 H138 D30 O26 S5 Yb2'
_chemical_formula_weight         3728.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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                   13.1851(2)
_cell_length_b                   17.3108(3)
_cell_length_c                   20.6431(3)
_cell_angle_alpha                89.460(1)
_cell_angle_beta                 75.870(1)
_cell_angle_gamma                85.536(1)
_cell_volume                     4555.04(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43543
_cell_measurement_theta_min      2.147
_cell_measurement_theta_max      31.921
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0263132
_diffrn_orient_matrix_UB_12      -0.0025205
_diffrn_orient_matrix_UB_13      -0.0343465
_diffrn_orient_matrix_UB_21      0.0109370
_diffrn_orient_matrix_UB_22      -0.0404367
_diffrn_orient_matrix_UB_23      0.0031717
_diffrn_orient_matrix_UB_31      -0.0477926
_diffrn_orient_matrix_UB_32      -0.0069143
_diffrn_orient_matrix_UB_33      -0.0081131

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    1.148
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87853
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            95688
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         32.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             29877
_reflns_number_gt                25872
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (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)+(0.0650P)²+7.9000P] 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         29877
_refine_ls_number_parameters     1446
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_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 0.48261(2) 0.74689(2) 0.35824(2) 0.02016(4) Uani 1 1 d . . . . .
C10 C 0.4677(2) 0.53016(17) 0.33453(14) 0.0266(5) Uani 1 1 d . . . . .
O11 O 0.37524(16) 0.64284(12) 0.39057(11) 0.0274(4) Uani 1 1 d . . . . .
C11 C 0.3926(2) 0.57089(16) 0.38858(13) 0.0230(5) Uani 1 1 d . . . . .
O12 O 0.3723(2) 0.41943(14) 0.33774(13) 0.0403(6) Uani 1 1 d . . . . .
C12 C 0.4576(3) 0.44791(18) 0.32293(15) 0.0306(6) Uani 1 1 d . . . . .
O13 O 0.57274(16) 0.63642(12) 0.30892(11) 0.0287(4) Uani 1 1 d . . . . .
C13 C 0.5458(3) 0.57295(17) 0.29245(14) 0.0300(6) Uani 1 1 d . . . . .
C110 C 0.2331(2) 0.55126(17) 0.47852(15) 0.0278(6) Uani 1 1 d . . . . .
H110 H 0.196325 0.590259 0.458571 0.033 Uiso 1 1 calc R U . . .
C111 C 0.3355(2) 0.52870(16) 0.44805(14) 0.0244(5) Uani 1 1 d . . . . .
C112 C 0.3911(2) 0.47068(16) 0.47793(15) 0.0258(5) Uani 1 1 d . . . . .
H112 H 0.461066 0.453277 0.455889 0.031 Uiso 1 1 calc R U . . .
C113 C 0.3450(2) 0.43978(17) 0.53795(15) 0.0282(6) Uani 1 1 d . . . . .
H113 H 0.384207 0.402869 0.558368 0.034 Uiso 1 1 calc R U . . .
C114 C 0.2391(2) 0.46231(17) 0.57010(15) 0.0283(6) Uani 1 1 d . . . . .
C115 C 0.1812(2) 0.51763(18) 0.53912(16) 0.0294(6) Uani 1 1 d . . . . .
C116 C 0.0745(3) 0.5382(2) 0.57028(19) 0.0392(8) Uani 1 1 d . . . . .
H116 H 0.035112 0.575050 0.549961 0.047 Uiso 1 1 calc R U . . .
C117 C 0.0277(3) 0.5053(2) 0.6295(2) 0.0430(8) Uani 1 1 d . . . . .
H117 H -0.044352 0.518621 0.649545 0.052 Uiso 1 1 calc R U . . .
C118 C 0.0859(3) 0.4515(2) 0.66099(18) 0.0393(8) Uani 1 1 d . . . . .
H118 H 0.053089 0.429739 0.702547 0.047 Uiso 1 1 calc R U . . .
C119 C 0.1891(3) 0.4305(2) 0.63205(16) 0.0349(7) Uani 1 1 d . . . . .
H119 H 0.227473 0.394282 0.653645 0.042 Uiso 1 1 calc R U . . .
C120 C 0.6459(3) 0.40207(18) 0.31231(15) 0.0316(6) Uani 1 1 d . . . . .
H120 H 0.652417 0.445432 0.338457 0.038 Uiso 1 1 calc R U . . .
C121 C 0.5537(3) 0.39452(18) 0.29508(15) 0.0318(6) Uani 1 1 d . . . . .
C122 C 0.5431(4) 0.3305(2) 0.25501(17) 0.0435(9) Uani 1 1 d . . . . .
H122 H 0.478797 0.325291 0.243015 0.052 Uiso 1 1 calc R U . . .
C123 C 0.6261(4) 0.2766(2) 0.2339(2) 0.0531(11) Uani 1 1 d . . . . .
H123 H 0.619068 0.234806 0.206159 0.064 Uiso 1 1 calc R U . . .
C124 C 0.7214(4) 0.2813(2) 0.25218(18) 0.0470(9) Uani 1 1 d . . . . .
C125 C 0.7326(3) 0.3460(2) 0.29171(16) 0.0382(7) Uani 1 1 d . . . . .
C126 C 0.8276(3) 0.3519(2) 0.3110(2) 0.0441(8) Uani 1 1 d . . . . .
H126 H 0.836292 0.395725 0.335924 0.053 Uiso 1 1 calc R U . . .
C127 C 0.9080(4) 0.2938(3) 0.2935(2) 0.0567(11) Uani 1 1 d . . . . .
H127 H 0.971317 0.297520 0.306987 0.068 Uiso 1 1 calc R U . . .
C128 C 0.8965(4) 0.2299(3) 0.2562(3) 0.0705(15) Uani 1 1 d . . . . .
H128 H 0.951708 0.189959 0.245326 0.085 Uiso 1 1 calc R U . . .
C129 C 0.8066(5) 0.2237(3) 0.2349(2) 0.0681(15) Uani 1 1 d . . . . .
H129 H 0.801322 0.180416 0.208299 0.082 Uiso 1 1 calc R U . . .
C100 C 0.6746(9) 0.5482(5) 0.1870(5) 0.053(2) Uani 0.5 1 d . U P A 2
H100 H 0.723715 0.570045 0.206847 0.064 Uiso 0.5 1 calc R U P A 2
C101 C 0.5754(8) 0.5411(5) 0.2211(5) 0.0359(19) Uani 0.5 1 d . U P A 2
C102 C 0.5021(9) 0.5087(5) 0.1888(4) 0.0488(19) Uani 0.5 1 d . U P A 2
H102 H 0.431720 0.505446 0.213620 0.059 Uiso 0.5 1 calc R U P A 2
C103 C 0.5298(9) 0.4826(6) 0.1243(5) 0.062(2) Uani 0.5 1 d . U P A 2
H103 H 0.481169 0.460877 0.103894 0.074 Uiso 0.5 1 calc R U P A 2
C104 C 0.6289(9) 0.4895(6) 0.0917(5) 0.049(2) Uani 0.5 1 d . U P A 2
C105 C 0.7055(10) 0.5190(7) 0.1131(6) 0.051(3) Uani 0.5 1 d . U P A 2
C106 C 0.8062(13) 0.5270(10) 0.0809(8) 0.098(4) Uani 0.5 1 d . U P A 2
H106 H 0.857055 0.548812 0.099367 0.118 Uiso 0.5 1 calc R U P A 2
C107 C 0.8227(15) 0.4985(11) 0.0172(8) 0.102(5) Uani 0.5 1 d . U P A 2
H107 H 0.891511 0.502955 -0.009858 0.122 Uiso 0.5 1 calc R U P A 2
C108 C 0.7582(11) 0.4654(10) -0.0134(7) 0.073(4) Uani 0.5 1 d . U P A 2
H108 H 0.784228 0.447925 -0.058347 0.087 Uiso 0.5 1 calc R U P A 2
C109 C 0.6591(12) 0.4563(8) 0.0172(7) 0.075(3) Uani 0.5 1 d . U P A 2
H109 H 0.611585 0.432785 -0.002994 0.090 Uiso 0.5 1 calc R U P A 2
C130 C 0.5613(4) 0.5180(3) 0.1821(3) 0.0155(8) Uani 0.5 1 d . U P A 1
H130 H 0.488592 0.511375 0.198044 0.019 Uiso 0.5 1 calc R U P A 1
C131 C 0.6148(5) 0.5473(5) 0.2247(4) 0.0182(12) Uani 0.5 1 d . U P A 1
C132 C 0.7212(4) 0.5592(4) 0.2033(3) 0.0234(11) Uani 0.5 1 d . U P A 1
H132 H 0.757483 0.580590 0.232511 0.028 Uiso 0.5 1 calc R U P A 1
C133 C 0.7722(4) 0.5391(4) 0.1382(3) 0.0296(12) Uani 0.5 1 d . U P A 1
H133 H 0.844936 0.546380 0.123872 0.036 Uiso 0.5 1 calc R U P A 1
C134 C 0.7226(7) 0.5079(6) 0.0910(4) 0.0329(18) Uani 0.5 1 d . U P A 1
C135 C 0.6104(6) 0.4981(4) 0.1170(3) 0.0222(13) Uani 0.5 1 d . U P A 1
C136 C 0.5587(6) 0.4689(3) 0.0702(3) 0.0299(12) Uani 0.5 1 d . U P A 1
H136 H 0.486413 0.460627 0.085590 0.036 Uiso 0.5 1 calc R U P A 1
C137 C 0.6059(7) 0.4521(5) 0.0048(3) 0.0384(16) Uani 0.5 1 d . U P A 1
H137 H 0.567573 0.433327 -0.024345 0.046 Uiso 0.5 1 calc R U P A 1
C138 C 0.7125(9) 0.4634(6) -0.0178(5) 0.046(2) Uani 0.5 1 d . U P A 1
H138 H 0.747934 0.451906 -0.062936 0.055 Uiso 0.5 1 calc R U P A 1
C139 C 0.7664(7) 0.4912(5) 0.0255(4) 0.0440(19) Uani 0.5 1 d . U P A 1
H139 H 0.838523 0.499184 0.008456 0.053 Uiso 0.5 1 calc R U P A 1
C20 C 0.2424(2) 0.75360(17) 0.29171(14) 0.0243(5) Uani 1 1 d . . . . .
O21 O 0.31395(15) 0.79742(11) 0.37808(10) 0.0234(4) Uani 1 1 d . . . . .
C21 C 0.2365(2) 0.77649(16) 0.35844(14) 0.0239(5) Uani 1 1 d . . . . .
O22 O 0.07392(18) 0.79841(15) 0.27773(12) 0.0353(5) Uani 1 1 d . . . . .
C22 C 0.1453(2) 0.74673(19) 0.26867(15) 0.0291(6) Uani 1 1 d . . . . .
O23 O 0.42675(15) 0.72812(12) 0.26400(10) 0.0245(4) Uani 1 1 d . . . . .
C23 C 0.3431(2) 0.73914(16) 0.24541(14) 0.0232(5) Uani 1 1 d . . . . .
C200 C 0.1127(12) 0.8048(9) 0.4612(8) 0.025(3) Uani 0.233(6) 1 d . U P B 2
H200 H 0.156989 0.845056 0.462980 0.030 Uiso 0.233(6) 1 calc R U P B 2
C201 C 0.133(2) 0.7592(12) 0.4072(14) 0.020(4) Uani 0.233(6) 1 d . U P B 2
C202 C 0.0697(10) 0.6979(9) 0.4022(7) 0.020(2) Uani 0.233(6) 1 d . U P B 2
H202 H 0.084308 0.666375 0.363077 0.024 Uiso 0.233(6) 1 calc R U P B 2
C203 C -0.0133(9) 0.6855(8) 0.4550(6) 0.024(2) Uani 0.233(6) 1 d . U P B 2
H203 H -0.054852 0.643444 0.453241 0.029 Uiso 0.233(6) 1 calc R U P B 2
C204 C -0.0383(11) 0.7352(9) 0.5132(8) 0.027(3) Uani 0.233(6) 1 d . U P B 2
C205 C 0.0244(12) 0.7942(8) 0.5172(6) 0.023(2) Uani 0.233(6) 1 d . U P B 2
C206 C 0.0005(12) 0.8393(9) 0.5757(7) 0.035(3) Uani 0.233(6) 1 d . U P B 2
H206 H 0.044503 0.878514 0.580836 0.042 Uiso 0.233(6) 1 calc R U P B 2
C207 C -0.0877(12) 0.8265(9) 0.6261(7) 0.038(3) Uani 0.233(6) 1 d . U P B 2
H207 H -0.106239 0.859883 0.664104 0.046 Uiso 0.233(6) 1 calc R U P B 2
C208 C -0.1496(13) 0.7662(11) 0.6221(9) 0.044(4) Uani 0.233(6) 1 d . U P B 2
H208 H -0.207222 0.756860 0.658361 0.052 Uiso 0.233(6) 1 calc R U P B 2
C209 C -0.1278(11) 0.7205(9) 0.5666(8) 0.035(3) Uani 0.233(6) 1 d . U P B 2
H209 H -0.170569 0.679820 0.563051 0.042 Uiso 0.233(6) 1 calc R U P B 2
C210 C 0.0677(3) 0.7232(3) 0.4229(2) 0.0241(8) Uani 0.767(6) 1 d . U P B 1
H210 H 0.075285 0.685361 0.388636 0.029 Uiso 0.767(6) 1 calc R U P B 1
C211 C 0.1379(7) 0.7794(4) 0.4154(4) 0.0223(13) Uani 0.767(6) 1 d . U P B 1
C212 C 0.1256(3) 0.8351(3) 0.4668(2) 0.0276(9) Uani 0.767(6) 1 d . U P B 1
H212 H 0.174115 0.873798 0.462171 0.033 Uiso 0.767(6) 1 calc R U P B 1
C213 C 0.0453(3) 0.8346(3) 0.5231(2) 0.0323(9) Uani 0.767(6) 1 d . U P B 1
H213 H 0.038502 0.873134 0.556645 0.039 Uiso 0.767(6) 1 calc R U P B 1
C214 C -0.0271(4) 0.7779(3) 0.5317(2) 0.0290(8) Uani 0.767(6) 1 d . U P B 1
C215 C -0.0164(3) 0.7209(3) 0.4814(3) 0.0257(8) Uani 0.767(6) 1 d . U P B 1
C216 C -0.0874(3) 0.6624(2) 0.4909(2) 0.0311(9) Uani 0.767(6) 1 d . U P B 1
H216 H -0.079868 0.623433 0.457547 0.037 Uiso 0.767(6) 1 calc R U P B 1
C217 C -0.1669(3) 0.6611(3) 0.5475(2) 0.0352(10) Uani 0.767(6) 1 d . U P B 1
H217 H -0.214280 0.621507 0.553028 0.042 Uiso 0.767(6) 1 calc R U P B 1
C218 C -0.1790(4) 0.7180(3) 0.5974(2) 0.0391(11) Uani 0.767(6) 1 d . U P B 1
H218 H -0.234635 0.716814 0.636508 0.047 Uiso 0.767(6) 1 calc R U P B 1
C219 C -0.1116(4) 0.7747(3) 0.5901(3) 0.0383(10) Uani 0.767(6) 1 d . U P B 1
H219 H -0.120631 0.812793 0.624240 0.046 Uiso 0.767(6) 1 calc R U P B 1
C220 C 0.1844(2) 0.6041(2) 0.24877(16) 0.0320(6) Uani 1 1 d . . . . .
H220 H 0.232180 0.604323 0.276563 0.038 Uiso 1 1 calc R U . . .
C221 C 0.1342(2) 0.6727(2) 0.23501(16) 0.0315(6) Uani 1 1 d . . . . .
C222 C 0.0657(3) 0.6731(2) 0.19146(18) 0.0373(7) Uani 1 1 d . . . . .
H222 H 0.031797 0.720550 0.181380 0.045 Uiso 1 1 calc R U . . .
C223 C 0.0486(3) 0.6055(3) 0.16418(19) 0.0433(8) Uani 1 1 d . . . . .
H223 H 0.004247 0.606629 0.134110 0.052 Uiso 1 1 calc R U . . .
C224 C 0.0952(3) 0.5337(2) 0.17957(19) 0.0413(8) Uani 1 1 d . . . . .
C225 C 0.1655(3) 0.5326(2) 0.22169(17) 0.0358(7) Uani 1 1 d . . . . .
C226 C 0.2121(3) 0.4609(2) 0.2382(2) 0.0438(8) Uani 1 1 d . . . . .
H226 H 0.259898 0.459900 0.266076 0.053 Uiso 1 1 calc R U . . .
C227 C 0.1882(4) 0.3931(3) 0.2141(2) 0.0546(11) Uani 1 1 d . . . . .
H227 H 0.219140 0.345105 0.225483 0.066 Uiso 1 1 calc R U . . .
C228 C 0.1185(4) 0.3937(3) 0.1727(3) 0.0596(12) Uani 1 1 d . . . . .
H228 H 0.102390 0.346212 0.156375 0.071 Uiso 1 1 calc R U . . .
C229 C 0.0738(4) 0.4616(3) 0.1556(2) 0.0563(11) Uani 1 1 d . . . . .
H229 H 0.027253 0.460876 0.126979 0.068 Uiso 1 1 calc R U . . .
C230 C 0.4480(2) 0.70409(17) 0.13226(14) 0.0269(5) Uani 1 1 d . . . . .
H230 H 0.496387 0.676794 0.153223 0.032 Uiso 1 1 calc R U . . .
C231 C 0.3568(2) 0.73944(16) 0.17119(14) 0.0248(5) Uani 1 1 d . . . . .
C232 C 0.2844(2) 0.78038(18) 0.13943(15) 0.0289(6) Uani 1 1 d . . . . .
H232 H 0.221814 0.805991 0.165859 0.035 Uiso 1 1 calc R U . . .
C233 C 0.3042(3) 0.7831(2) 0.07105(16) 0.0348(7) Uani 1 1 d . . . . .
H233 H 0.254264 0.809406 0.050708 0.042 Uiso 1 1 calc R U . . .
C234 C 0.3983(3) 0.74718(19) 0.03029(16) 0.0336(6) Uani 1 1 d . . . . .
C235 C 0.4715(3) 0.70737(19) 0.06137(15) 0.0320(6) Uani 1 1 d . . . . .
C236 C 0.5676(3) 0.6740(2) 0.02101(17) 0.0421(8) Uani 1 1 d . . . . .
H236 H 0.617441 0.647355 0.041258 0.051 Uiso 1 1 calc R U . . .
C237 C 0.5888(4) 0.6802(3) -0.04741(18) 0.0505(10) Uani 1 1 d . . . . .
H237 H 0.652912 0.657271 -0.074263 0.061 Uiso 1 1 calc R U . . .
C238 C 0.5157(4) 0.7202(3) -0.07785(19) 0.0515(10) Uani 1 1 d . . . . .
H238 H 0.531876 0.725104 -0.125074 0.062 Uiso 1 1 calc R U . . .
C239 C 0.4228(4) 0.7519(2) -0.04070(17) 0.0447(9) Uani 1 1 d . . . . .
H239 H 0.373623 0.777499 -0.062114 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4513(2) 0.96249(17) 0.34184(15) 0.0288(6) Uani 1 1 d . . . . .
O31 O 0.47727(19) 0.86216(13) 0.41625(10) 0.0306(4) Uani 1 1 d . . . . .
C31 C 0.4364(3) 0.92793(18) 0.40576(16) 0.0329(6) Uani 1 1 d . . . . .
O32 O 0.4314(2) 1.09611(15) 0.37131(16) 0.0520(7) Uani 1 1 d . . . . .
C32 C 0.4148(3) 1.0452(2) 0.33571(19) 0.0399(8) Uani 1 1 d . . . . .
O33 O 0.52851(16) 0.84631(12) 0.28452(10) 0.0261(4) Uani 1 1 d . . . . .
C33 C 0.5059(2) 0.91823(17) 0.28430(14) 0.0250(5) Uani 1 1 d . . . . .
C300 C 0.2772(5) 0.9909(3) 0.4753(3) 0.0281(11) Uani 0.550(6) 1 d . U P C 2
H300 H 0.254671 1.001977 0.435650 0.034 Uiso 0.550(6) 1 calc R U P C 2
C301 C 0.3773(6) 0.9616(4) 0.4708(3) 0.0256(12) Uani 0.550(6) 1 d . U P C 2
C302 C 0.4138(5) 0.9492(3) 0.5304(3) 0.0274(11) Uani 0.550(6) 1 d . U P C 2
H302 H 0.484604 0.930649 0.527386 0.033 Uiso 0.550(6) 1 calc R U P C 2
C303 C 0.3464(5) 0.9640(3) 0.5918(3) 0.0327(13) Uani 0.550(6) 1 d . U P C 2
H303 H 0.371279 0.956994 0.631090 0.039 Uiso 0.550(6) 1 calc R U P C 2
C304 C 0.2395(8) 0.9898(6) 0.5972(5) 0.0327(18) Uani 0.550(6) 1 d . U P C 2
C305 C 0.2049(5) 1.0053(3) 0.5390(4) 0.0266(11) Uani 0.550(6) 1 d . U P C 2
C306 C 0.0993(5) 1.0326(3) 0.5446(3) 0.0344(13) Uani 0.550(6) 1 d . U P C 2
H306 H 0.074950 1.043409 0.505571 0.041 Uiso 0.550(6) 1 calc R U P C 2
C307 C 0.0322(6) 1.0433(4) 0.6064(4) 0.0429(16) Uani 0.550(6) 1 d . U P C 2
H307 H -0.038701 1.061846 0.610096 0.052 Uiso 0.550(6) 1 calc R U P C 2
C308 C 0.0668(7) 1.0274(5) 0.6634(5) 0.0460(18) Uani 0.550(6) 1 d . U P C 2
H308 H 0.018948 1.035088 0.705857 0.055 Uiso 0.550(6) 1 calc R U P C 2
C309 C 0.1677(6) 1.0011(4) 0.6603(3) 0.0403(15) Uani 0.550(6) 1 d . U P C 2
H309 H 0.189852 0.990313 0.700183 0.048 Uiso 0.550(6) 1 calc R U P C 2
C310 C 0.3524(6) 0.9567(4) 0.5239(3) 0.0259(13) Uani 0.450(6) 1 d . U P C 1
H310 H 0.417120 0.933693 0.530006 0.031 Uiso 0.450(6) 1 calc R U P C 1
C311 C 0.3406(8) 0.9682(5) 0.4604(4) 0.0266(16) Uani 0.450(6) 1 d . U P C 1
C312 C 0.2462(6) 1.0051(5) 0.4509(4) 0.0340(16) Uani 0.450(6) 1 d . U P C 1
H312 H 0.239474 1.015468 0.406773 0.041 Uiso 0.450(6) 1 calc R U P C 1
C313 C 0.1635(6) 1.0262(5) 0.5042(4) 0.0363(17) Uani 0.450(6) 1 d . U P C 1
H313 H 0.099913 1.049904 0.496758 0.044 Uiso 0.450(6) 1 calc R U P C 1
C314 C 0.1734(6) 1.0127(4) 0.5695(5) 0.0329(16) Uani 0.450(6) 1 d . U P C 1
C315 C 0.2691(8) 0.9786(7) 0.5818(6) 0.028(2) Uani 0.450(6) 1 d . U P C 1
C316 C 0.2783(6) 0.9653(4) 0.6455(4) 0.0354(16) Uani 0.450(6) 1 d . U P C 1
H316 H 0.342234 0.941927 0.652646 0.042 Uiso 0.450(6) 1 calc R U P C 1
C317 C 0.1957(7) 0.9856(6) 0.6997(4) 0.046(2) Uani 0.450(6) 1 d . U P C 1
H317 H 0.202637 0.976696 0.743980 0.055 Uiso 0.450(6) 1 calc R U P C 1
C318 C 0.1001(9) 1.0201(7) 0.6881(6) 0.051(2) Uani 0.450(6) 1 d . U P C 1
H318 H 0.042815 1.033399 0.725205 0.062 Uiso 0.450(6) 1 calc R U P C 1
C319 C 0.0889(8) 1.0342(6) 0.6256(5) 0.044(2) Uani 0.450(6) 1 d . U P C 1
H319 H 0.024958 1.058365 0.619033 0.052 Uiso 0.450(6) 1 calc R U P C 1
C320 C 0.2912(3) 1.0165(3) 0.2678(2) 0.0549(11) Uani 1 1 d . . . . .
H320 H 0.290960 0.965350 0.284920 0.066 Uiso 1 1 calc R U . . .
C321 C 0.3526(3) 1.0661(2) 0.2856(2) 0.0504(10) Uani 1 1 d . . . . .
C322 C 0.3536(4) 1.1437(3) 0.2606(3) 0.0712(16) Uani 1 1 d . . . . .
H322 H 0.394652 1.179860 0.274767 0.085 Uiso 1 1 calc R U . . .
C323 C 0.2945(5) 1.1655(3) 0.2159(3) 0.082(2) Uani 1 1 d . . . . .
H323 H 0.298147 1.215781 0.197011 0.099 Uiso 1 1 calc R U . . .
C324 C 0.2311(4) 1.1155(3) 0.1987(3) 0.0664(14) Uani 1 1 d . . . . .
C325 C 0.2242(4) 1.0393(3) 0.2225(2) 0.0615(13) Uani 1 1 d . . . . .
C326 C 0.1602(4) 0.9877(4) 0.2054(3) 0.0705(15) Uani 1 1 d . . . . .
H326 H 0.159022 0.936332 0.222045 0.085 Uiso 1 1 calc R U . . .
C327 C 0.0973(5) 1.0132(5) 0.1631(3) 0.0855(19) Uani 1 1 d . U . . .
H327 H 0.051293 0.979357 0.151181 0.103 Uiso 1 1 calc R U . . .
C328 C 0.1016(5) 1.0886(6) 0.1379(4) 0.101(3) Uani 1 1 d . . . . .
H328 H 0.057598 1.104380 0.109217 0.121 Uiso 1 1 calc R U . . .
C329 C 0.1642(6) 1.1391(5) 0.1521(3) 0.093(2) Uani 1 1 d . . . . .
H329 H 0.166162 1.189256 0.132914 0.112 Uiso 1 1 calc R U . . .
C330 C 0.5338(3) 0.91807(18) 0.16186(15) 0.0299(6) Uani 1 1 d . . . . .
H330 H 0.497328 0.872315 0.166651 0.036 Uiso 1 1 calc R U . . .
C331 C 0.5434(2) 0.95568(17) 0.21787(15) 0.0258(5) Uani 1 1 d . . . . .
C332 C 0.5984(3) 1.02404(18) 0.21127(16) 0.0321(6) Uani 1 1 d . . . . .
H332 H 0.603623 1.051179 0.249956 0.039 Uiso 1 1 calc R U . . .
C333 C 0.6439(3) 1.05070(19) 0.14880(18) 0.0361(7) Uani 1 1 d . . . . .
H333 H 0.682209 1.095475 0.144721 0.043 Uiso 1 1 calc R U . . .
C334 C 0.6345(3) 1.01252(19) 0.09053(16) 0.0346(7) Uani 1 1 d . . . . .
C335 C 0.5768(3) 0.94576(19) 0.09700(16) 0.0328(6) Uani 1 1 d . . . . .
C336 C 0.5674(4) 0.9082(2) 0.03861(18) 0.0442(8) Uani 1 1 d . . . . .
H336 H 0.529316 0.863292 0.042457 0.053 Uiso 1 1 calc R U . . .
C337 C 0.6119(4) 0.9351(3) -0.02305(19) 0.0521(10) Uani 1 1 d . . . . .
H337 H 0.604182 0.909352 -0.061810 0.062 Uiso 1 1 calc R U . . .
C338 C 0.6693(4) 1.0011(2) -0.02944(19) 0.0508(10) Uani 1 1 d . . . . .
H338 H 0.699788 1.019909 -0.072643 0.061 Uiso 1 1 calc R U . . .
C339 C 0.6815(3) 1.0381(2) 0.02523(19) 0.0453(9) Uani 1 1 d . . . . .
H339 H 0.722086 1.081818 0.019941 0.054 Uiso 1 1 calc R U . . .
S1 S 0.42245(6) 0.69434(4) 0.53197(3) 0.02795(14) Uani 1 1 d . . . . .
O1 O 0.49058(19) 0.71161(14) 0.46357(11) 0.0332(5) Uani 1 1 d . . . . .
C1 C 0.8473(3) 0.7793(3) 0.3514(3) 0.0685(15) Uani 1 1 d . . . . .
D1A D 0.890584 0.813647 0.368505 0.103 Uiso 1 1 calc R U . . .
D1B D 0.871287 0.775534 0.302633 0.103 Uiso 1 1 calc R U . . .
D1C D 0.853378 0.727641 0.370647 0.103 Uiso 1 1 calc R U . . .
C2 C 0.6952(4) 0.8108(3) 0.4620(2) 0.0533(11) Uani 1 1 d . . . . .
D2A D 0.747471 0.839426 0.476138 0.080 Uiso 1 1 calc R U . . .
D2B D 0.702722 0.756315 0.474612 0.080 Uiso 1 1 calc R U . . .
D2C D 0.624632 0.833147 0.483903 0.080 Uiso 1 1 calc R U . . .
S2 S 0.71443(7) 0.81717(5) 0.37388(5) 0.0404(2) Uani 1 1 d . . . . .
O2 O 0.65678(17) 0.75193(14) 0.35411(13) 0.0344(5) Uani 1 1 d . . . . .
C3 C 0.3011(3) 0.7497(2) 0.53881(16) 0.0364(7) Uani 1 1 d . . . . .
D3A D 0.258192 0.747178 0.584688 0.055 Uiso 1 1 calc R U . . .
D3B D 0.263951 0.728668 0.508009 0.055 Uiso 1 1 calc R U . . .
D3C D 0.314169 0.803700 0.527498 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4735(3) 0.7492(2) 0.58776(17) 0.0411(8) Uani 1 1 d . . . . .
D4A D 0.425912 0.749597 0.632399 0.062 Uiso 1 1 calc R U . . .
D4B D 0.480081 0.802439 0.571677 0.062 Uiso 1 1 calc R U . . .
D4C D 0.542682 0.725630 0.589859 0.062 Uiso 1 1 calc R U . . .
S3 S -0.18196(15) 0.75829(12) 0.16741(10) 0.0442(4) Uani 0.5 1 d . . P D 1
O3 O -0.0958(4) 0.7560(4) 0.1048(3) 0.0589(17) Uani 0.5 1 d . . P D 1
C5 C -0.3005(6) 0.7513(4) 0.1476(5) 0.0474(19) Uani 0.5 1 d . . P D 1
D5A D -0.300164 0.701285 0.125728 0.071 Uiso 0.5 1 calc R U P D 1
D5B D -0.311652 0.793308 0.117279 0.071 Uiso 0.5 1 calc R U P D 1
D5C D -0.357142 0.755495 0.188479 0.071 Uiso 0.5 1 calc R U P D 1
C6 C -0.2034(7) 0.8566(6) 0.1940(5) 0.056(2) Uani 0.5 1 d . . P D 1
D6A D -0.143810 0.871134 0.210493 0.085 Uiso 0.5 1 calc R U P D 1
D6B D -0.267723 0.863416 0.229847 0.085 Uiso 0.5 1 calc R U P D 1
D6C D -0.210606 0.889638 0.156284 0.085 Uiso 0.5 1 calc R U P D 1
O4 O 0.1696(5) 0.8022(3) -0.0637(3) 0.0440(12) Uani 0.5 1 d . . P E 1
H4 H 0.128401 0.828237 -0.032761 0.066 Uiso 0.5 1 calc R U P E 1
C41 C 0.1551(7) 0.7240(5) -0.0538(4) 0.0462(19) Uani 0.5 1 d . . P E 1
H41A H 0.158115 0.711917 -0.007296 0.055 Uiso 0.5 1 calc R U P E 1
H41B H 0.215455 0.694289 -0.083567 0.055 Uiso 0.5 1 calc R U P E 1
C42 C 0.0576(7) 0.6943(5) -0.0646(4) 0.051(2) Uani 0.5 1 d . . P E 1
H42A H 0.058207 0.638522 -0.055793 0.077 Uiso 0.5 1 calc R U P E 1
H42B H -0.003581 0.721167 -0.034329 0.077 Uiso 0.5 1 calc R U P E 1
H42C H 0.054046 0.703451 -0.110982 0.077 Uiso 0.5 1 calc R U P E 1
O5 O 0.0236(7) 0.8727(5) 0.0471(4) 0.0277(16) Uiso 0.25 1 d . . P F -1
H5 H -0.012855 0.843210 0.074200 0.042 Uiso 0.25 1 calc R U P F -1
C51 C -0.0430(11) 0.9392(8) 0.0337(7) 0.034(3) Uiso 0.25 1 d . . P F -1
H51A H -0.077263 0.966790 0.076089 0.041 Uiso 0.25 1 calc R U P F -1
H51B H -0.098587 0.921006 0.014208 0.041 Uiso 0.25 1 calc R U P F -1
C52 C 0.0200(11) 0.9934(9) -0.0135(7) 0.040(3) Uiso 0.25 1 d . . P F -1
H52A H -0.026137 1.037596 -0.021919 0.059 Uiso 0.25 1 calc R U P F -1
H52B H 0.074331 1.012009 0.006037 0.059 Uiso 0.25 1 calc R U P F -1
H52C H 0.053036 0.966288 -0.055759 0.059 Uiso 0.25 1 calc R U P F -1
O1W O -0.1807(11) 0.8262(8) 0.1144(7) 0.064(3) Uiso 0.25 1 d . . P G 2
O2W O -0.2086(10) 0.7263(8) 0.0954(6) 0.055(3) Uiso 0.25 1 d . . P H 3
O3W O 0.1034(19) 0.8000(14) -0.0196(12) 0.112(7) Uiso 0.25 1 d . . P I 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 O21 2.2665(19) . ?
Yb1 O23 2.2764(19) . ?
Yb1 O1 2.278(2) . ?
Yb1 O13 2.280(2) . ?
Yb1 O2 2.286(2) . ?
Yb1 O33 2.304(2) . ?
Yb1 O31 2.324(2) . ?
Yb1 O11 2.368(2) . ?
Yb1 S2 3.4634(8) . ?
C10 C13 1.426(4) . ?
C10 C11 1.446(4) . ?
C10 C12 1.468(4) . ?
O11 C11 1.248(3) . ?
C11 C111 1.492(4) . ?
O12 C12 1.232(4) . ?
C12 C121 1.504(5) . ?
O13 C13 1.255(4) . ?
C13 C131 1.519(8) . ?
C13 C101 1.525(10) . ?
C110 C111 1.370(4) . ?
C110 C115 1.415(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.422(4) . ?
C112 C113 1.364(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.418(4) . ?
C113 H113 0.9500 . ?
C114 C119 1.416(4) . ?
C114 C115 1.422(4) . ?
C115 C116 1.416(4) . ?
C116 C117 1.368(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.415(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.368(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C121 1.363(5) . ?
C120 C125 1.425(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.425(4) . ?
C122 C123 1.370(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.406(7) . ?
C123 H123 0.9500 . ?
C124 C129 1.422(6) . ?
C124 C125 1.429(5) . ?
C125 C126 1.415(6) . ?
C126 C127 1.386(5) . ?
C126 H126 0.9500 . ?
C127 C128 1.391(8) . ?
C127 H127 0.9500 . ?
C128 C129 1.372(8) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C100 C101 1.340(13) . ?
C100 C105 1.557(15) . ?
C100 H100 0.9500 . ?
C101 C102 1.450(14) . ?
C102 C103 1.362(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.330(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.335(17) . ?
C104 C109 1.592(17) . ?
C105 C106 1.349(18) . ?
C106 C107 1.37(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.34(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.326(18) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C130 C135 1.377(7) . ?
C130 C131 1.377(8) . ?
C130 H130 0.9500 . ?
C131 C132 1.395(8) . ?
C132 C133 1.383(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.430(12) . ?
C133 H133 0.9500 . ?
C134 C139 1.358(10) . ?
C134 C135 1.468(11) . ?
C135 C136 1.427(9) . ?
C136 C137 1.364(9) . ?
C136 H136 0.9500 . ?
C137 C138 1.397(14) . ?
C137 H137 0.9500 . ?
C138 C139 1.381(15) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C20 C21 1.419(4) . ?
C20 C23 1.439(4) . ?
C20 C22 1.484(4) . ?
O21 C21 1.265(3) . ?
C21 C211 1.523(9) . ?
C21 C201 1.53(3) . ?
O22 C22 1.228(4) . ?
C22 C221 1.497(5) . ?
O23 C23 1.254(3) . ?
C23 C231 1.498(4) . ?
C200 C201 1.33(2) . ?
C200 C205 1.45(2) . ?
C200 H200 0.9500 . ?
C201 C202 1.42(3) . ?
C202 C203 1.373(17) . ?
C202 H202 0.9500 . ?
C203 C204 1.44(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.38(2) . ?
C204 C209 1.44(2) . ?
C205 C206 1.40(2) . ?
C206 C207 1.389(19) . ?
C206 H206 0.9500 . ?
C207 C208 1.39(3) . ?
C207 H207 0.9500 . ?
C208 C209 1.36(2) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
C210 C211 1.376(8) . ?
C210 C215 1.429(7) . ?
C210 H210 0.9500 . ?
C211 C212 1.412(8) . ?
C212 C213 1.368(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.402(7) . ?
C213 H213 0.9500 . ?
C214 C215 1.414(7) . ?
C214 C219 1.431(7) . ?
C215 C216 1.414(6) . ?
C216 C217 1.367(6) . ?
C216 H216 0.9500 . ?
C217 C218 1.405(7) . ?
C217 H217 0.9500 . ?
C218 C219 1.358(7) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 C221 1.376(5) . ?
C220 C225 1.427(5) . ?
C220 H220 0.9500 . ?
C221 C222 1.422(4) . ?
C222 C223 1.362(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.412(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.416(5) . ?
C224 C229 1.421(6) . ?
C225 C226 1.418(5) . ?
C226 C227 1.368(6) . ?
C226 H226 0.9500 . ?
C227 C228 1.398(7) . ?
C227 H227 0.9500 . ?
C228 C229 1.355(7) . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
C230 C231 1.374(4) . ?
C230 C235 1.421(4) . ?
C230 H230 0.9500 . ?
C231 C232 1.427(4) . ?
C232 C233 1.372(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.419(5) . ?
C233 H233 0.9500 . ?
C234 C235 1.418(5) . ?
C234 C239 1.425(5) . ?
C235 C236 1.418(5) . ?
C236 C237 1.376(5) . ?
C236 H236 0.9500 . ?
C237 C238 1.410(6) . ?
C237 H237 0.9500 . ?
C238 C239 1.355(6) . ?
C238 H238 0.9500 . ?
C239 H239 0.9500 . ?
C30 C31 1.419(4) . ?
C30 C33 1.425(4) . ?
C30 C32 1.489(4) . ?
O31 C31 1.261(4) . ?
C31 C301 1.478(7) . ?
C31 C311 1.593(9) . ?
O32 C32 1.218(5) . ?
C32 C321 1.496(6) . ?
O33 C33 1.258(3) . ?
C33 C331 1.499(4) . ?
C300 C301 1.358(9) . ?
C300 C305 1.434(9) . ?
C300 H300 0.9500 . ?
C301 C302 1.435(9) . ?
C302 C303 1.372(8) . ?
C302 H302 0.9500 . ?
C303 C304 1.422(11) . ?
C303 H303 0.9500 . ?
C304 C305 1.403(13) . ?
C304 C309 1.417(11) . ?
C305 C306 1.412(8) . ?
C306 C307 1.368(9) . ?
C306 H306 0.9500 . ?
C307 C308 1.381(12) . ?
C307 H307 0.9500 . ?
C308 C309 1.358(11) . ?
C308 H308 0.9500 . ?
C309 H309 0.9500 . ?
C310 C311 1.369(11) . ?
C310 C315 1.442(12) . ?
C310 H310 0.9500 . ?
C311 C312 1.410(11) . ?
C312 C313 1.376(11) . ?
C312 H312 0.9500 . ?
C313 C314 1.401(12) . ?
C313 H313 0.9500 . ?
C314 C319 1.427(13) . ?
C314 C315 1.430(14) . ?
C315 C316 1.366(14) . ?
C316 C317 1.385(10) . ?
C316 H316 0.9500 . ?
C317 C318 1.425(16) . ?
C317 H317 0.9500 . ?
C318 C319 1.354(15) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C320 C321 1.336(7) . ?
C320 C325 1.469(7) . ?
C320 H320 0.9500 . ?
C321 C322 1.436(6) . ?
C322 C323 1.379(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.355(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.404(8) . ?
C324 C329 1.491(9) . ?
C325 C326 1.380(8) . ?
C326 C327 1.391(8) . ?
C326 H326 0.9500 . ?
C327 C328 1.400(11) . ?
C327 H327 0.9500 . ?
C328 C329 1.329(11) . ?
C328 H328 0.9500 . ?
C329 H329 0.9500 . ?
C330 C331 1.370(4) . ?
C330 C335 1.415(4) . ?
C330 H330 0.9500 . ?
C331 C332 1.424(4) . ?
C332 C333 1.375(4) . ?
C332 H332 0.9500 . ?
C333 C334 1.414(5) . ?
C333 H333 0.9500 . ?
C334 C335 1.420(5) . ?
C334 C339 1.422(5) . ?
C335 C336 1.411(5) . ?
C336 C337 1.359(5) . ?
C336 H336 0.9500 . ?
C337 C338 1.407(6) . ?
C337 H337 0.9500 . ?
C338 C339 1.353(6) . ?
C338 H338 0.9500 . ?
C339 H339 0.9500 . ?
S1 O1 1.518(2) . ?
S1 C3 1.775(4) . ?
S1 C4 1.783(3) . ?
C1 S2 1.773(4) . ?
C1 D1A 0.9800 . ?
C1 D1B 0.9800 . ?
C1 D1C 0.9800 . ?
C2 S2 1.778(5) . ?
C2 D2A 0.9800 . ?
C2 D2B 0.9800 . ?
C2 D2C 0.9800 . ?
S2 O2 1.521(3) . ?
C3 D3A 0.9800 . ?
C3 D3B 0.9800 . ?
C3 D3C 0.9800 . ?
C4 D4A 0.9800 . ?
C4 D4B 0.9800 . ?
C4 D4C 0.9800 . ?
S3 O3 1.497(6) . ?
S3 C5 1.723(8) . ?
S3 C6 1.773(9) . ?
C5 D5A 0.9800 . ?
C5 D5B 0.9800 . ?
C5 D5C 0.9800 . ?
C6 D6A 0.9800 . ?
C6 D6B 0.9800 . ?
C6 D6C 0.9800 . ?
O4 C41 1.387(9) . ?
O4 H4 0.8400 . ?
C41 C42 1.488(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 C51 1.459(16) . ?
O5 H5 0.8400 . ?
C51 C52 1.49(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O21 Yb1 O23 72.77(7) . . ?
O21 Yb1 O1 100.25(8) . . ?
O23 Yb1 O1 150.51(8) . . ?
O21 Yb1 O13 135.17(8) . . ?
O23 Yb1 O13 73.62(8) . . ?
O1 Yb1 O13 94.66(8) . . ?
O21 Yb1 O2 153.81(8) . . ?
O23 Yb1 O2 121.18(8) . . ?
O1 Yb1 O2 77.65(9) . . ?
O13 Yb1 O2 70.72(8) . . ?
O21 Yb1 O33 88.24(7) . . ?
O23 Yb1 O33 69.91(7) . . ?
O1 Yb1 O33 139.41(8) . . ?
O13 Yb1 O33 106.98(7) . . ?
O2 Yb1 O33 77.79(8) . . ?
O21 Yb1 O31 74.56(8) . . ?
O23 Yb1 O31 128.05(8) . . ?
O1 Yb1 O31 74.39(8) . . ?
O13 Yb1 O31 150.22(8) . . ?
O2 Yb1 O31 79.83(9) . . ?
O33 Yb1 O31 69.82(7) . . ?
O21 Yb1 O11 73.15(7) . . ?
O23 Yb1 O11 78.75(7) . . ?
O1 Yb1 O11 71.85(8) . . ?
O13 Yb1 O11 71.90(7) . . ?
O2 Yb1 O11 128.80(8) . . ?
O33 Yb1 O11 147.20(8) . . ?
O31 Yb1 O11 127.34(7) . . ?
O21 Yb1 S2 134.13(5) . . ?
O23 Yb1 S2 128.93(5) . . ?
O1 Yb1 S2 76.82(6) . . ?
O13 Yb1 S2 90.35(6) . . ?
O2 Yb1 S2 19.70(6) . . ?
O33 Yb1 S2 69.31(6) . . ?
O31 Yb1 S2 60.41(6) . . ?
O11 Yb1 S2 142.17(6) . . ?
C13 C10 C11 118.2(3) . . ?
C13 C10 C12 122.6(3) . . ?
C11 C10 C12 119.1(3) . . ?
C11 O11 Yb1 133.71(18) . . ?
O11 C11 C10 123.0(3) . . ?
O11 C11 C111 115.8(2) . . ?
C10 C11 C111 121.1(2) . . ?
O12 C12 C10 122.2(3) . . ?
O12 C12 C121 117.7(3) . . ?
C10 C12 C121 120.1(3) . . ?
C13 O13 Yb1 133.8(2) . . ?
O13 C13 C10 123.8(3) . . ?
O13 C13 C131 109.5(4) . . ?
C10 C13 C131 126.5(4) . . ?
O13 C13 C101 123.7(4) . . ?
C10 C13 C101 111.4(4) . . ?
C111 C110 C115 121.3(3) . . ?
C111 C110 H110 119.3 . . ?
C115 C110 H110 119.3 . . ?
C110 C111 C112 119.5(3) . . ?
C110 C111 C11 120.5(3) . . ?
C112 C111 C11 119.5(3) . . ?
C113 C112 C111 120.6(3) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 120.5(3) . . ?
C112 C113 H113 119.7 . . ?
C114 C113 H113 119.7 . . ?
C119 C114 C113 121.6(3) . . ?
C119 C114 C115 119.1(3) . . ?
C113 C114 C115 119.3(3) . . ?
C110 C115 C116 122.3(3) . . ?
C110 C115 C114 118.5(3) . . ?
C116 C115 C114 119.2(3) . . ?
C117 C116 C115 120.4(3) . . ?
C117 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C116 C117 C118 120.4(3) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
C119 C118 C117 120.5(3) . . ?
C119 C118 H118 119.8 . . ?
C117 C118 H118 119.8 . . ?
C118 C119 C114 120.4(3) . . ?
C118 C119 H119 119.8 . . ?
C114 C119 H119 119.8 . . ?
C121 C120 C125 121.0(3) . . ?
C121 C120 H120 119.5 . . ?
C125 C120 H120 119.5 . . ?
C120 C121 C122 120.2(3) . . ?
C120 C121 C12 121.7(3) . . ?
C122 C121 C12 117.8(3) . . ?
C123 C122 C121 119.6(4) . . ?
C123 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
C122 C123 C124 121.7(4) . . ?
C122 C123 H123 119.1 . . ?
C124 C123 H123 119.1 . . ?
C123 C124 C129 123.2(4) . . ?
C123 C124 C125 118.7(3) . . ?
C129 C124 C125 118.0(4) . . ?
C126 C125 C120 121.5(3) . . ?
C126 C125 C124 119.8(3) . . ?
C120 C125 C124 118.6(4) . . ?
C127 C126 C125 119.9(4) . . ?
C127 C126 H126 120.1 . . ?
C125 C126 H126 120.1 . . ?
C126 C127 C128 120.5(5) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 H127 119.8 . . ?
C129 C128 C127 121.0(4) . . ?
C129 C128 H128 119.5 . . ?
C127 C128 H128 119.5 . . ?
C128 C129 C124 120.8(5) . . ?
C128 C129 H129 119.6 . . ?
C124 C129 H129 119.6 . . ?
C101 C100 C105 116.9(11) . . ?
C101 C100 H100 121.5 . . ?
C105 C100 H100 121.5 . . ?
C100 C101 C102 120.0(9) . . ?
C100 C101 C13 116.0(9) . . ?
C102 C101 C13 123.9(8) . . ?
C103 C102 C101 122.8(10) . . ?
C103 C102 H102 118.6 . . ?
C101 C102 H102 118.6 . . ?
C104 C103 C102 116.0(11) . . ?
C104 C103 H103 122.0 . . ?
C102 C103 H103 122.0 . . ?
C103 C104 C105 129.0(12) . . ?
C103 C104 C109 114.6(11) . . ?
C105 C104 C109 116.4(11) . . ?
C104 C105 C106 130.1(13) . . ?
C104 C105 C100 115.2(10) . . ?
C106 C105 C100 114.7(12) . . ?
C105 C106 C107 108.5(16) . . ?
C105 C106 H106 125.8 . . ?
C107 C106 H106 125.8 . . ?
C108 C107 C106 130.9(18) . . ?
C108 C107 H107 114.6 . . ?
C106 C107 H107 114.6 . . ?
C109 C108 C107 121.9(15) . . ?
C109 C108 H108 119.1 . . ?
C107 C108 H108 119.1 . . ?
C108 C109 C104 112.2(14) . . ?
C108 C109 H109 123.9 . . ?
C104 C109 H109 123.9 . . ?
C135 C130 C131 121.7(6) . . ?
C135 C130 H130 119.2 . . ?
C131 C130 H130 119.2 . . ?
C130 C131 C132 121.2(6) . . ?
C130 C131 C13 114.2(5) . . ?
C132 C131 C13 124.2(6) . . ?
C133 C132 C131 118.0(6) . . ?
C133 C132 H132 121.0 . . ?
C131 C132 H132 121.0 . . ?
C132 C133 C134 124.2(6) . . ?
C132 C133 H133 117.9 . . ?
C134 C133 H133 117.9 . . ?
C139 C134 C133 127.2(8) . . ?
C139 C134 C135 118.2(9) . . ?
C133 C134 C135 114.6(6) . . ?
C130 C135 C136 124.2(6) . . ?
C130 C135 C134 120.3(6) . . ?
C136 C135 C134 115.5(6) . . ?
C137 C136 C135 124.5(7) . . ?
C137 C136 H136 117.8 . . ?
C135 C136 H136 117.8 . . ?
C136 C137 C138 117.9(8) . . ?
C136 C137 H137 121.1 . . ?
C138 C137 H137 121.1 . . ?
C139 C138 C137 120.0(8) . . ?
C139 C138 H138 120.0 . . ?
C137 C138 H138 120.0 . . ?
C134 C139 C138 124.0(9) . . ?
C134 C139 H139 118.0 . . ?
C138 C139 H139 118.0 . . ?
C21 C20 C23 119.9(2) . . ?
C21 C20 C22 120.4(3) . . ?
C23 C20 C22 119.6(3) . . ?
C21 O21 Yb1 131.34(18) . . ?
O21 C21 C20 123.6(2) . . ?
O21 C21 C211 111.2(4) . . ?
C20 C21 C211 125.2(4) . . ?
O21 C21 C201 122.3(10) . . ?
C20 C21 C201 113.2(10) . . ?
O22 C22 C20 122.4(3) . . ?
O22 C22 C221 119.7(3) . . ?
C20 C22 C221 117.9(3) . . ?
C23 O23 Yb1 137.49(18) . . ?
O23 C23 C20 122.6(3) . . ?
O23 C23 C231 114.7(2) . . ?
C20 C23 C231 122.7(2) . . ?
C201 C200 C205 121.3(18) . . ?
C201 C200 H200 119.3 . . ?
C205 C200 H200 119.3 . . ?
C200 C201 C202 122(2) . . ?
C200 C201 C21 111.4(17) . . ?
C202 C201 C21 126.8(17) . . ?
C203 C202 C201 118.4(17) . . ?
C203 C202 H202 120.8 . . ?
C201 C202 H202 120.8 . . ?
C202 C203 C204 120.9(14) . . ?
C202 C203 H203 119.6 . . ?
C204 C203 H203 119.6 . . ?
C205 C204 C203 119.8(13) . . ?
C205 C204 C209 121.7(15) . . ?
C203 C204 C209 118.5(14) . . ?
C204 C205 C206 118.3(14) . . ?
C204 C205 C200 118.0(13) . . ?
C206 C205 C200 123.8(15) . . ?
C207 C206 C205 119.8(15) . . ?
C207 C206 H206 120.1 . . ?
C205 C206 H206 120.1 . . ?
C208 C207 C206 121.5(14) . . ?
C208 C207 H207 119.2 . . ?
C206 C207 H207 119.2 . . ?
C209 C208 C207 120.1(16) . . ?
C209 C208 H208 119.9 . . ?
C207 C208 H208 119.9 . . ?
C208 C209 C204 118.5(17) . . ?
C208 C209 H209 120.8 . . ?
C204 C209 H209 120.8 . . ?
C211 C210 C215 121.0(5) . . ?
C211 C210 H210 119.5 . . ?
C215 C210 H210 119.5 . . ?
C210 C211 C212 118.8(6) . . ?
C210 C211 C21 121.8(5) . . ?
C212 C211 C21 118.8(5) . . ?
C213 C212 C211 121.4(5) . . ?
C213 C212 H212 119.3 . . ?
C211 C212 H212 119.3 . . ?
C212 C213 C214 120.8(4) . . ?
C212 C213 H213 119.6 . . ?
C214 C213 H213 119.6 . . ?
C213 C214 C215 119.1(4) . . ?
C213 C214 C219 122.7(4) . . ?
C215 C214 C219 118.2(5) . . ?
C214 C215 C216 119.2(5) . . ?
C214 C215 C210 118.9(4) . . ?
C216 C215 C210 121.8(5) . . ?
C217 C216 C215 120.8(4) . . ?
C217 C216 H216 119.6 . . ?
C215 C216 H216 119.6 . . ?
C216 C217 C218 120.4(4) . . ?
C216 C217 H217 119.8 . . ?
C218 C217 H217 119.8 . . ?
C219 C218 C217 120.3(5) . . ?
C219 C218 H218 119.8 . . ?
C217 C218 H218 119.8 . . ?
C218 C219 C214 121.1(5) . . ?
C218 C219 H219 119.5 . . ?
C214 C219 H219 119.5 . . ?
C221 C220 C225 120.7(3) . . ?
C221 C220 H220 119.7 . . ?
C225 C220 H220 119.7 . . ?
C220 C221 C222 119.9(3) . . ?
C220 C221 C22 120.9(3) . . ?
C222 C221 C22 119.1(3) . . ?
C223 C222 C221 120.0(4) . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C222 C223 C224 121.5(3) . . ?
C222 C223 H223 119.2 . . ?
C224 C223 H223 119.2 . . ?
C223 C224 C225 119.1(3) . . ?
C223 C224 C229 123.0(4) . . ?
C225 C224 C229 117.9(4) . . ?
C224 C225 C226 119.8(3) . . ?
C224 C225 C220 118.7(3) . . ?
C226 C225 C220 121.4(3) . . ?
C227 C226 C225 119.9(4) . . ?
C227 C226 H226 120.1 . . ?
C225 C226 H226 120.1 . . ?
C226 C227 C228 120.6(4) . . ?
C226 C227 H227 119.7 . . ?
C228 C227 H227 119.7 . . ?
C229 C228 C227 120.6(4) . . ?
C229 C228 H228 119.7 . . ?
C227 C228 H228 119.7 . . ?
C228 C229 C224 121.2(4) . . ?
C228 C229 H229 119.4 . . ?
C224 C229 H229 119.4 . . ?
C231 C230 C235 121.6(3) . . ?
C231 C230 H230 119.2 . . ?
C235 C230 H230 119.2 . . ?
C230 C231 C232 119.0(3) . . ?
C230 C231 C23 117.9(3) . . ?
C232 C231 C23 122.9(3) . . ?
C233 C232 C231 120.6(3) . . ?
C233 C232 H232 119.7 . . ?
C231 C232 H232 119.7 . . ?
C232 C233 C234 121.0(3) . . ?
C232 C233 H233 119.5 . . ?
C234 C233 H233 119.5 . . ?
C235 C234 C233 118.9(3) . . ?
C235 C234 C239 119.1(3) . . ?
C233 C234 C239 122.0(3) . . ?
C234 C235 C236 119.1(3) . . ?
C234 C235 C230 119.0(3) . . ?
C236 C235 C230 121.8(3) . . ?
C237 C236 C235 120.1(4) . . ?
C237 C236 H236 119.9 . . ?
C235 C236 H236 119.9 . . ?
C236 C237 C238 120.3(4) . . ?
C236 C237 H237 119.8 . . ?
C238 C237 H237 119.8 . . ?
C239 C238 C237 120.9(4) . . ?
C239 C238 H238 119.5 . . ?
C237 C238 H238 119.5 . . ?
C238 C239 C234 120.4(4) . . ?
C238 C239 H239 119.8 . . ?
C234 C239 H239 119.8 . . ?
C31 C30 C33 119.2(3) . . ?
C31 C30 C32 120.1(3) . . ?
C33 C30 C32 120.7(3) . . ?
C31 O31 Yb1 128.3(2) . . ?
O31 C31 C30 124.0(3) . . ?
O31 C31 C301 108.0(4) . . ?
C30 C31 C301 127.9(4) . . ?
O31 C31 C311 120.5(4) . . ?
C30 C31 C311 113.7(4) . . ?
O32 C32 C30 122.4(4) . . ?
O32 C32 C321 118.8(3) . . ?
C30 C32 C321 118.7(3) . . ?
C33 O33 Yb1 135.89(18) . . ?
O33 C33 C30 124.1(3) . . ?
O33 C33 C331 114.5(2) . . ?
C30 C33 C331 121.4(3) . . ?
C301 C300 C305 121.0(6) . . ?
C301 C300 H300 119.5 . . ?
C305 C300 H300 119.5 . . ?
C300 C301 C302 119.8(6) . . ?
C300 C301 C31 117.1(6) . . ?
C302 C301 C31 121.7(6) . . ?
C303 C302 C301 119.9(6) . . ?
C303 C302 H302 120.1 . . ?
C301 C302 H302 120.1 . . ?
C302 C303 C304 120.7(7) . . ?
C302 C303 H303 119.7 . . ?
C304 C303 H303 119.7 . . ?
C305 C304 C309 119.3(8) . . ?
C305 C304 C303 119.4(7) . . ?
C309 C304 C303 121.2(9) . . ?
C304 C305 C306 119.3(7) . . ?
C304 C305 C300 118.9(6) . . ?
C306 C305 C300 121.8(6) . . ?
C307 C306 C305 119.9(7) . . ?
C307 C306 H306 120.1 . . ?
C305 C306 H306 120.1 . . ?
C306 C307 C308 120.5(7) . . ?
C306 C307 H307 119.8 . . ?
C308 C307 H307 119.7 . . ?
C309 C308 C307 121.6(8) . . ?
C309 C308 H308 119.2 . . ?
C307 C308 H308 119.2 . . ?
C308 C309 C304 119.4(8) . . ?
C308 C309 H309 120.3 . . ?
C304 C309 H309 120.3 . . ?
C311 C310 C315 121.8(8) . . ?
C311 C310 H310 119.1 . . ?
C315 C310 H310 119.1 . . ?
C310 C311 C312 119.4(8) . . ?
C310 C311 C31 112.0(7) . . ?
C312 C311 C31 128.3(7) . . ?
C313 C312 C311 121.3(8) . . ?
C313 C312 H312 119.3 . . ?
C311 C312 H312 119.3 . . ?
C312 C313 C314 119.8(8) . . ?
C312 C313 H313 120.1 . . ?
C314 C313 H313 120.1 . . ?
C313 C314 C319 120.8(8) . . ?
C313 C314 C315 121.0(9) . . ?
C319 C314 C315 118.1(9) . . ?
C316 C315 C314 120.8(9) . . ?
C316 C315 C310 122.5(9) . . ?
C314 C315 C310 116.6(10) . . ?
C315 C316 C317 120.8(8) . . ?
C315 C316 H316 119.6 . . ?
C317 C316 H316 119.6 . . ?
C316 C317 C318 118.9(9) . . ?
C316 C317 H317 120.5 . . ?
C318 C317 H317 120.5 . . ?
C319 C318 C317 121.5(9) . . ?
C319 C318 H318 119.2 . . ?
C317 C318 H318 119.2 . . ?
C318 C319 C314 119.8(9) . . ?
C318 C319 H319 120.1 . . ?
C314 C319 H319 120.1 . . ?
C321 C320 C325 121.5(5) . . ?
C321 C320 H320 119.3 . . ?
C325 C320 H320 119.3 . . ?
C320 C321 C322 120.1(5) . . ?
C320 C321 C32 121.7(4) . . ?
C322 C321 C32 118.0(5) . . ?
C323 C322 C321 119.4(6) . . ?
C323 C322 H322 120.3 . . ?
C321 C322 H322 120.3 . . ?
C324 C323 C322 120.3(5) . . ?
C324 C323 H323 119.9 . . ?
C322 C323 H323 119.9 . . ?
C323 C324 C325 123.3(5) . . ?
C323 C324 C329 120.8(6) . . ?
C325 C324 C329 115.9(6) . . ?
C326 C325 C324 124.0(6) . . ?
C326 C325 C320 120.7(5) . . ?
C324 C325 C320 115.4(5) . . ?
C325 C326 C327 117.9(6) . . ?
C325 C326 H326 121.0 . . ?
C327 C326 H326 121.0 . . ?
C326 C327 C328 120.3(7) . . ?
C326 C327 H327 119.9 . . ?
C328 C327 H327 119.9 . . ?
C329 C328 C327 123.4(7) . . ?
C329 C328 H328 118.3 . . ?
C327 C328 H328 118.3 . . ?
C328 C329 C324 118.6(7) . . ?
C328 C329 H329 120.7 . . ?
C324 C329 H329 120.7 . . ?
C331 C330 C335 121.6(3) . . ?
C331 C330 H330 119.2 . . ?
C335 C330 H330 119.2 . . ?
C330 C331 C332 119.7(3) . . ?
C330 C331 C33 118.3(3) . . ?
C332 C331 C33 121.6(3) . . ?
C333 C332 C331 119.9(3) . . ?
C333 C332 H332 120.1 . . ?
C331 C332 H332 120.1 . . ?
C332 C333 C334 121.0(3) . . ?
C332 C333 H333 119.5 . . ?
C334 C333 H333 119.5 . . ?
C333 C334 C335 119.2(3) . . ?
C333 C334 C339 122.4(3) . . ?
C335 C334 C339 118.4(3) . . ?
C336 C335 C330 122.6(3) . . ?
C336 C335 C334 118.8(3) . . ?
C330 C335 C334 118.6(3) . . ?
C337 C336 C335 121.2(4) . . ?
C337 C336 H336 119.4 . . ?
C335 C336 H336 119.4 . . ?
C336 C337 C338 120.0(4) . . ?
C336 C337 H337 120.0 . . ?
C338 C337 H337 120.0 . . ?
C339 C338 C337 120.7(3) . . ?
C339 C338 H338 119.6 . . ?
C337 C338 H338 119.6 . . ?
C338 C339 C334 120.9(4) . . ?
C338 C339 H339 119.6 . . ?
C334 C339 H339 119.6 . . ?
O1 S1 C3 106.17(14) . . ?
O1 S1 C4 103.77(17) . . ?
C3 S1 C4 98.89(19) . . ?
S1 O1 Yb1 142.51(14) . . ?
S2 C1 D1A 109.5 . . ?
S2 C1 D1B 109.5 . . ?
D1A C1 D1B 109.5 . . ?
S2 C1 D1C 109.5 . . ?
D1A C1 D1C 109.5 . . ?
D1B C1 D1C 109.5 . . ?
S2 C2 D2A 109.5 . . ?
S2 C2 D2B 109.5 . . ?
D2A C2 D2B 109.5 . . ?
S2 C2 D2C 109.5 . . ?
D2A C2 D2C 109.5 . . ?
D2B C2 D2C 109.5 . . ?
O2 S2 C1 102.8(2) . . ?
O2 S2 C2 105.60(17) . . ?
C1 S2 C2 97.7(3) . . ?
O2 S2 Yb1 30.43(9) . . ?
C1 S2 Yb1 133.15(18) . . ?
C2 S2 Yb1 99.20(14) . . ?
S2 O2 Yb1 129.87(14) . . ?
S1 C3 D3A 109.5 . . ?
S1 C3 D3B 109.5 . . ?
D3A C3 D3B 109.5 . . ?
S1 C3 D3C 109.5 . . ?
D3A C3 D3C 109.5 . . ?
D3B C3 D3C 109.5 . . ?
S1 C4 D4A 109.5 . . ?
S1 C4 D4B 109.5 . . ?
D4A C4 D4B 109.5 . . ?
S1 C4 D4C 109.5 . . ?
D4A C4 D4C 109.5 . . ?
D4B C4 D4C 109.5 . . ?
O3 S3 C5 109.7(4) . . ?
O3 S3 C6 105.9(5) . . ?
C5 S3 C6 97.1(4) . . ?
S3 C5 D5A 109.5 . . ?
S3 C5 D5B 109.5 . . ?
D5A C5 D5B 109.5 . . ?
S3 C5 D5C 109.5 . . ?
D5A C5 D5C 109.5 . . ?
D5B C5 D5C 109.5 . . ?
S3 C6 D6A 109.5 . . ?
S3 C6 D6B 109.5 . . ?
D6A C6 D6B 109.5 . . ?
S3 C6 D6C 109.5 . . ?
D6A C6 D6C 109.5 . . ?
D6B C6 D6C 109.5 . . ?
C41 O4 H4 109.5 . . ?
O4 C41 C42 118.6(8) . . ?
O4 C41 H41A 107.7 . . ?
C42 C41 H41A 107.7 . . ?
O4 C41 H41B 107.7 . . ?
C42 C41 H41B 107.7 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 O5 H5 109.5 . . ?
O5 C51 C52 110.8(11) . . ?
O5 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Yb1 O11 C11 C10 -36.6(4) . . . . ?
Yb1 O11 C11 C111 139.7(2) . . . . ?
C13 C10 C11 O11 18.6(4) . . . . ?
C12 C10 C11 O11 -158.2(3) . . . . ?
C13 C10 C11 C111 -157.5(3) . . . . ?
C12 C10 C11 C111 25.7(4) . . . . ?
C13 C10 C12 O12 -148.5(3) . . . . ?
C11 C10 C12 O12 28.2(4) . . . . ?
C13 C10 C12 C121 34.5(4) . . . . ?
C11 C10 C12 C121 -148.8(3) . . . . ?
Yb1 O13 C13 C10 -45.7(4) . . . . ?
Yb1 O13 C13 C131 138.9(3) . . . . ?
Yb1 O13 C13 C101 121.2(5) . . . . ?
C11 C10 C13 O13 20.7(5) . . . . ?
C12 C10 C13 O13 -162.6(3) . . . . ?
C11 C10 C13 C131 -164.8(4) . . . . ?
C12 C10 C13 C131 12.0(6) . . . . ?
C11 C10 C13 C101 -147.6(5) . . . . ?
C12 C10 C13 C101 29.1(5) . . . . ?
C115 C110 C111 C112 -0.4(5) . . . . ?
C115 C110 C111 C11 -173.0(3) . . . . ?
O11 C11 C111 C110 39.8(4) . . . . ?
C10 C11 C111 C110 -143.8(3) . . . . ?
O11 C11 C111 C112 -132.8(3) . . . . ?
C10 C11 C111 C112 43.6(4) . . . . ?
C110 C111 C112 C113 -2.8(4) . . . . ?
C11 C111 C112 C113 169.8(3) . . . . ?
C111 C112 C113 C114 3.0(5) . . . . ?
C112 C113 C114 C119 179.3(3) . . . . ?
C112 C113 C114 C115 0.0(5) . . . . ?
C111 C110 C115 C116 -177.8(3) . . . . ?
C111 C110 C115 C114 3.3(5) . . . . ?
C119 C114 C115 C110 177.6(3) . . . . ?
C113 C114 C115 C110 -3.1(5) . . . . ?
C119 C114 C115 C116 -1.3(5) . . . . ?
C113 C114 C115 C116 178.0(3) . . . . ?
C110 C115 C116 C117 -178.9(4) . . . . ?
C114 C115 C116 C117 0.0(6) . . . . ?
C115 C116 C117 C118 1.3(6) . . . . ?
C116 C117 C118 C119 -1.3(6) . . . . ?
C117 C118 C119 C114 0.0(6) . . . . ?
C113 C114 C119 C118 -178.0(3) . . . . ?
C115 C114 C119 C118 1.3(5) . . . . ?
C125 C120 C121 C122 -1.0(5) . . . . ?
C125 C120 C121 C12 172.7(3) . . . . ?
O12 C12 C121 C120 -140.7(3) . . . . ?
C10 C12 C121 C120 36.4(4) . . . . ?
O12 C12 C121 C122 33.1(4) . . . . ?
C10 C12 C121 C122 -149.7(3) . . . . ?
C120 C121 C122 C123 0.0(5) . . . . ?
C12 C121 C122 C123 -174.0(3) . . . . ?
C121 C122 C123 C124 1.7(6) . . . . ?
C122 C123 C124 C129 175.7(4) . . . . ?
C122 C123 C124 C125 -2.4(6) . . . . ?
C121 C120 C125 C126 -178.0(3) . . . . ?
C121 C120 C125 C124 0.2(5) . . . . ?
C123 C124 C125 C126 179.7(4) . . . . ?
C129 C124 C125 C126 1.5(6) . . . . ?
C123 C124 C125 C120 1.4(5) . . . . ?
C129 C124 C125 C120 -176.8(4) . . . . ?
C120 C125 C126 C127 176.0(3) . . . . ?
C124 C125 C126 C127 -2.2(5) . . . . ?
C125 C126 C127 C128 0.9(6) . . . . ?
C126 C127 C128 C129 1.3(8) . . . . ?
C127 C128 C129 C124 -2.0(8) . . . . ?
C123 C124 C129 C128 -177.5(5) . . . . ?
C125 C124 C129 C128 0.6(7) . . . . ?
C105 C100 C101 C102 -1.1(13) . . . . ?
C105 C100 C101 C13 -177.7(7) . . . . ?
O13 C13 C101 C100 42.7(9) . . . . ?
C10 C13 C101 C100 -148.9(7) . . . . ?
O13 C13 C101 C102 -133.7(7) . . . . ?
C10 C13 C101 C102 34.6(9) . . . . ?
C100 C101 C102 C103 1.7(13) . . . . ?
C13 C101 C102 C103 178.0(8) . . . . ?
C101 C102 C103 C104 -0.9(14) . . . . ?
C102 C103 C104 C105 -0.6(18) . . . . ?
C102 C103 C104 C109 178.4(9) . . . . ?
C103 C104 C105 C106 -179.5(14) . . . . ?
C109 C104 C105 C106 2(2) . . . . ?
C103 C104 C105 C100 1.1(18) . . . . ?
C109 C104 C105 C100 -177.9(9) . . . . ?
C101 C100 C105 C104 -0.1(15) . . . . ?
C101 C100 C105 C106 -179.7(12) . . . . ?
C104 C105 C106 C107 0(2) . . . . ?
C100 C105 C106 C107 179.4(13) . . . . ?
C105 C106 C107 C108 -2(3) . . . . ?
C106 C107 C108 C109 1(3) . . . . ?
C107 C108 C109 C104 0(2) . . . . ?
C103 C104 C109 C108 179.2(12) . . . . ?
C105 C104 C109 C108 -1.7(17) . . . . ?
C135 C130 C131 C132 1.1(10) . . . . ?
C135 C130 C131 C13 174.5(5) . . . . ?
O13 C13 C131 C130 -137.2(5) . . . . ?
C10 C13 C131 C130 47.6(7) . . . . ?
O13 C13 C131 C132 36.0(8) . . . . ?
C10 C13 C131 C132 -139.2(6) . . . . ?
C130 C131 C132 C133 -1.5(10) . . . . ?
C13 C131 C132 C133 -174.3(6) . . . . ?
C131 C132 C133 C134 1.1(11) . . . . ?
C132 C133 C134 C139 175.8(9) . . . . ?
C132 C133 C134 C135 -0.3(12) . . . . ?
C131 C130 C135 C136 -178.7(7) . . . . ?
C131 C130 C135 C134 -0.2(10) . . . . ?
C139 C134 C135 C130 -176.7(8) . . . . ?
C133 C134 C135 C130 -0.2(12) . . . . ?
C139 C134 C135 C136 2.0(12) . . . . ?
C133 C134 C135 C136 178.5(7) . . . . ?
C130 C135 C136 C137 177.1(7) . . . . ?
C134 C135 C136 C137 -1.5(11) . . . . ?
C135 C136 C137 C138 0.7(12) . . . . ?
C136 C137 C138 C139 -0.4(14) . . . . ?
C133 C134 C139 C138 -177.9(10) . . . . ?
C135 C134 C139 C138 -1.9(15) . . . . ?
C137 C138 C139 C134 1.1(17) . . . . ?
Yb1 O21 C21 C20 -44.1(4) . . . . ?
Yb1 O21 C21 C211 136.0(3) . . . . ?
Yb1 O21 C21 C201 124.2(10) . . . . ?
C23 C20 C21 O21 11.8(4) . . . . ?
C22 C20 C21 O21 -166.3(3) . . . . ?
C23 C20 C21 C211 -168.3(4) . . . . ?
C22 C20 C21 C211 13.5(5) . . . . ?
C23 C20 C21 C201 -157.5(10) . . . . ?
C22 C20 C21 C201 24.4(10) . . . . ?
C21 C20 C22 O22 50.0(4) . . . . ?
C23 C20 C22 O22 -128.2(3) . . . . ?
C21 C20 C22 C221 -128.2(3) . . . . ?
C23 C20 C22 C221 53.6(4) . . . . ?
Yb1 O23 C23 C20 -16.0(4) . . . . ?
Yb1 O23 C23 C231 161.46(19) . . . . ?
C21 C20 C23 O23 17.0(4) . . . . ?
C22 C20 C23 O23 -164.8(3) . . . . ?
C21 C20 C23 C231 -160.3(3) . . . . ?
C22 C20 C23 C231 17.9(4) . . . . ?
C205 C200 C201 C202 0(3) . . . . ?
C205 C200 C201 C21 -174.1(13) . . . . ?
O21 C21 C201 C200 34(2) . . . . ?
C20 C21 C201 C200 -156.8(15) . . . . ?
O21 C21 C201 C202 -139.7(19) . . . . ?
C20 C21 C201 C202 30(3) . . . . ?
C200 C201 C202 C203 -1(3) . . . . ?
C21 C201 C202 C203 171.7(17) . . . . ?
C201 C202 C203 C204 3(2) . . . . ?
C202 C203 C204 C205 -2.8(18) . . . . ?
C202 C203 C204 C209 178.6(12) . . . . ?
C203 C204 C205 C206 -177.3(12) . . . . ?
C209 C204 C205 C206 1.3(19) . . . . ?
C203 C204 C205 C200 1.4(18) . . . . ?
C209 C204 C205 C200 180.0(12) . . . . ?
C201 C200 C205 C204 0(2) . . . . ?
C201 C200 C205 C206 178.7(18) . . . . ?
C204 C205 C206 C207 -3(2) . . . . ?
C200 C205 C206 C207 178.0(13) . . . . ?
C205 C206 C207 C208 5(2) . . . . ?
C206 C207 C208 C209 -4(2) . . . . ?
C207 C208 C209 C204 1(2) . . . . ?
C205 C204 C209 C208 0(2) . . . . ?
C203 C204 C209 C208 178.3(13) . . . . ?
C215 C210 C211 C212 0.1(9) . . . . ?
C215 C210 C211 C21 171.2(5) . . . . ?
O21 C21 C211 C210 -140.3(6) . . . . ?
C20 C21 C211 C210 39.8(9) . . . . ?
O21 C21 C211 C212 30.8(7) . . . . ?
C20 C21 C211 C212 -149.1(5) . . . . ?
C210 C211 C212 C213 -0.7(10) . . . . ?
C21 C211 C212 C213 -172.0(5) . . . . ?
C211 C212 C213 C214 0.7(8) . . . . ?
C212 C213 C214 C215 -0.1(7) . . . . ?
C212 C213 C214 C219 179.3(4) . . . . ?
C213 C214 C215 C216 178.2(4) . . . . ?
C219 C214 C215 C216 -1.3(6) . . . . ?
C213 C214 C215 C210 -0.4(6) . . . . ?
C219 C214 C215 C210 -179.9(4) . . . . ?
C211 C210 C215 C214 0.4(7) . . . . ?
C211 C210 C215 C216 -178.2(5) . . . . ?
C214 C215 C216 C217 1.1(6) . . . . ?
C210 C215 C216 C217 179.6(4) . . . . ?
C215 C216 C217 C218 -0.3(6) . . . . ?
C216 C217 C218 C219 -0.2(7) . . . . ?
C217 C218 C219 C214 0.0(7) . . . . ?
C213 C214 C219 C218 -178.7(5) . . . . ?
C215 C214 C219 C218 0.8(7) . . . . ?
C225 C220 C221 C222 -2.3(5) . . . . ?
C225 C220 C221 C22 173.8(3) . . . . ?
O22 C22 C221 C220 -151.3(3) . . . . ?
C20 C22 C221 C220 27.0(4) . . . . ?
O22 C22 C221 C222 24.8(4) . . . . ?
C20 C22 C221 C222 -156.9(3) . . . . ?
C220 C221 C222 C223 1.0(5) . . . . ?
C22 C221 C222 C223 -175.2(3) . . . . ?
C221 C222 C223 C224 1.9(5) . . . . ?
C222 C223 C224 C225 -3.2(5) . . . . ?
C222 C223 C224 C229 175.7(4) . . . . ?
C223 C224 C225 C226 179.3(3) . . . . ?
C229 C224 C225 C226 0.3(5) . . . . ?
C223 C224 C225 C220 1.8(5) . . . . ?
C229 C224 C225 C220 -177.2(3) . . . . ?
C221 C220 C225 C224 0.9(5) . . . . ?
C221 C220 C225 C226 -176.5(3) . . . . ?
C224 C225 C226 C227 -0.7(5) . . . . ?
C220 C225 C226 C227 176.7(4) . . . . ?
C225 C226 C227 C228 0.4(6) . . . . ?
C226 C227 C228 C229 0.3(7) . . . . ?
C227 C228 C229 C224 -0.7(7) . . . . ?
C223 C224 C229 C228 -178.6(4) . . . . ?
C225 C224 C229 C228 0.4(6) . . . . ?
C235 C230 C231 C232 0.0(4) . . . . ?
C235 C230 C231 C23 -174.5(3) . . . . ?
O23 C23 C231 C230 20.8(4) . . . . ?
C20 C23 C231 C230 -161.8(3) . . . . ?
O23 C23 C231 C232 -153.5(3) . . . . ?
C20 C23 C231 C232 24.0(4) . . . . ?
C230 C231 C232 C233 1.4(4) . . . . ?
C23 C231 C232 C233 175.6(3) . . . . ?
C231 C232 C233 C234 -1.7(5) . . . . ?
C232 C233 C234 C235 0.7(5) . . . . ?
C232 C233 C234 C239 -177.3(3) . . . . ?
C233 C234 C235 C236 -177.5(3) . . . . ?
C239 C234 C235 C236 0.6(5) . . . . ?
C233 C234 C235 C230 0.6(5) . . . . ?
C239 C234 C235 C230 178.7(3) . . . . ?
C231 C230 C235 C234 -0.9(5) . . . . ?
C231 C230 C235 C236 177.1(3) . . . . ?
C234 C235 C236 C237 -0.2(6) . . . . ?
C230 C235 C236 C237 -178.3(4) . . . . ?
C235 C236 C237 C238 0.6(7) . . . . ?
C236 C237 C238 C239 -1.4(7) . . . . ?
C237 C238 C239 C234 1.8(7) . . . . ?
C235 C234 C239 C238 -1.4(6) . . . . ?
C233 C234 C239 C238 176.7(4) . . . . ?
Yb1 O31 C31 C30 -47.4(4) . . . . ?
Yb1 O31 C31 C301 135.3(4) . . . . ?
Yb1 O31 C31 C311 116.3(5) . . . . ?
C33 C30 C31 O31 7.1(5) . . . . ?
C32 C30 C31 O31 -169.8(3) . . . . ?
C33 C30 C31 C301 -176.1(5) . . . . ?
C32 C30 C31 C301 6.9(6) . . . . ?
C33 C30 C31 C311 -157.5(4) . . . . ?
C32 C30 C31 C311 25.5(6) . . . . ?
C31 C30 C32 O32 45.8(5) . . . . ?
C33 C30 C32 O32 -131.2(4) . . . . ?
C31 C30 C32 C321 -132.1(4) . . . . ?
C33 C30 C32 C321 50.9(5) . . . . ?
Yb1 O33 C33 C30 11.6(5) . . . . ?
Yb1 O33 C33 C331 -169.71(19) . . . . ?
C31 C30 C33 O33 11.4(5) . . . . ?
C32 C30 C33 O33 -171.6(3) . . . . ?
C31 C30 C33 C331 -167.2(3) . . . . ?
C32 C30 C33 C331 9.8(5) . . . . ?
C305 C300 C301 C302 -3.8(9) . . . . ?
C305 C300 C301 C31 163.0(5) . . . . ?
O31 C31 C301 C300 -130.7(5) . . . . ?
C30 C31 C301 C300 52.1(8) . . . . ?
O31 C31 C301 C302 35.8(7) . . . . ?
C30 C31 C301 C302 -141.3(5) . . . . ?
C300 C301 C302 C303 2.5(9) . . . . ?
C31 C301 C302 C303 -163.7(5) . . . . ?
C301 C302 C303 C304 1.6(10) . . . . ?
C302 C303 C304 C305 -4.5(12) . . . . ?
C302 C303 C304 C309 176.3(7) . . . . ?
C309 C304 C305 C306 0.6(12) . . . . ?
C303 C304 C305 C306 -178.6(7) . . . . ?
C309 C304 C305 C300 -177.6(7) . . . . ?
C303 C304 C305 C300 3.2(12) . . . . ?
C301 C300 C305 C304 1.0(10) . . . . ?
C301 C300 C305 C306 -177.2(6) . . . . ?
C304 C305 C306 C307 -0.2(10) . . . . ?
C300 C305 C306 C307 178.0(6) . . . . ?
C305 C306 C307 C308 -0.3(11) . . . . ?
C306 C307 C308 C309 0.2(13) . . . . ?
C307 C308 C309 C304 0.2(13) . . . . ?
C305 C304 C309 C308 -0.7(13) . . . . ?
C303 C304 C309 C308 178.6(8) . . . . ?
C315 C310 C311 C312 2.4(12) . . . . ?
C315 C310 C311 C31 -171.4(7) . . . . ?
O31 C31 C311 C310 39.4(8) . . . . ?
C30 C31 C311 C310 -155.4(5) . . . . ?
O31 C31 C311 C312 -133.7(8) . . . . ?
C30 C31 C311 C312 31.5(10) . . . . ?
C310 C311 C312 C313 -3.3(13) . . . . ?
C31 C311 C312 C313 169.3(7) . . . . ?
C311 C312 C313 C314 1.4(12) . . . . ?
C312 C313 C314 C319 179.9(8) . . . . ?
C312 C313 C314 C315 1.3(13) . . . . ?
C313 C314 C315 C316 -179.8(9) . . . . ?
C319 C314 C315 C316 1.5(14) . . . . ?
C313 C314 C315 C310 -2.1(14) . . . . ?
C319 C314 C315 C310 179.2(8) . . . . ?
C311 C310 C315 C316 177.9(9) . . . . ?
C311 C310 C315 C314 0.2(13) . . . . ?
C314 C315 C316 C317 -0.9(15) . . . . ?
C310 C315 C316 C317 -178.5(9) . . . . ?
C315 C316 C317 C318 0.6(14) . . . . ?
C316 C317 C318 C319 -0.9(16) . . . . ?
C317 C318 C319 C314 1.5(16) . . . . ?
C313 C314 C319 C318 179.5(9) . . . . ?
C315 C314 C319 C318 -1.8(14) . . . . ?
C325 C320 C321 C322 0.4(6) . . . . ?
C325 C320 C321 C32 175.3(4) . . . . ?
O32 C32 C321 C320 -148.4(4) . . . . ?
C30 C32 C321 C320 29.6(5) . . . . ?
O32 C32 C321 C322 26.6(5) . . . . ?
C30 C32 C321 C322 -155.4(4) . . . . ?
C320 C321 C322 C323 -3.0(7) . . . . ?
C32 C321 C322 C323 -178.0(4) . . . . ?
C321 C322 C323 C324 3.9(8) . . . . ?
C322 C323 C324 C325 -2.3(8) . . . . ?
C322 C323 C324 C329 178.0(5) . . . . ?
C323 C324 C325 C326 -180.0(5) . . . . ?
C329 C324 C325 C326 -0.3(7) . . . . ?
C323 C324 C325 C320 -0.2(7) . . . . ?
C329 C324 C325 C320 179.5(4) . . . . ?
C321 C320 C325 C326 -179.1(4) . . . . ?
C321 C320 C325 C324 1.2(6) . . . . ?
C324 C325 C326 C327 -1.3(7) . . . . ?
C320 C325 C326 C327 179.0(4) . . . . ?
C325 C326 C327 C328 1.3(8) . . . . ?
C326 C327 C328 C329 0.2(10) . . . . ?
C327 C328 C329 C324 -1.8(9) . . . . ?
C323 C324 C329 C328 -178.5(6) . . . . ?
C325 C324 C329 C328 1.8(8) . . . . ?
C335 C330 C331 C332 -0.4(5) . . . . ?
C335 C330 C331 C33 -173.5(3) . . . . ?
O33 C33 C331 C330 41.5(4) . . . . ?
C30 C33 C331 C330 -139.7(3) . . . . ?
O33 C33 C331 C332 -131.5(3) . . . . ?
C30 C33 C331 C332 47.2(4) . . . . ?
C330 C331 C332 C333 -1.8(5) . . . . ?
C33 C331 C332 C333 171.1(3) . . . . ?
C331 C332 C333 C334 1.8(5) . . . . ?
C332 C333 C334 C335 0.2(5) . . . . ?
C332 C333 C334 C339 -179.3(3) . . . . ?
C331 C330 C335 C336 -179.7(3) . . . . ?
C331 C330 C335 C334 2.4(5) . . . . ?
C333 C334 C335 C336 179.7(3) . . . . ?
C339 C334 C335 C336 -0.8(5) . . . . ?
C333 C334 C335 C330 -2.3(5) . . . . ?
C339 C334 C335 C330 177.3(3) . . . . ?
C330 C335 C336 C337 -178.3(4) . . . . ?
C334 C335 C336 C337 -0.4(6) . . . . ?
C335 C336 C337 C338 0.6(7) . . . . ?
C336 C337 C338 C339 0.4(7) . . . . ?
C337 C338 C339 C334 -1.6(7) . . . . ?
C333 C334 C339 C338 -178.7(4) . . . . ?
C335 C334 C339 C338 1.8(6) . . . . ?
C3 S1 O1 Yb1 -28.2(3) . . . . ?
C4 S1 O1 Yb1 -131.9(3) . . . . ?
C1 S2 O2 Yb1 -176.6(2) . . . . ?
C2 S2 O2 Yb1 81.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 D4B O32 0.98 2.62 3.247(4) 122.0 2_676 yes
C5^a D5C^a O33 0.98 2.63 3.489(9) 146.8 1_455 yes
C6^a D6B^a S2 0.98 3.03 3.679(10) 124.9 1_455 yes

_refine_diff_density_max         2.363
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_mxm281la
_database_code_depnum_ccdc_archive 'CCDC 1876760'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT973_mxm281la            
;
PROBLEM: Check Calcd Positive Residual Density on     Nd1       2.04 eA-3    
          
RESPONSE: This could not be modelled as it is too close to the atom.
;

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

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C106 H75 Nd O11 S2), C2 H6 O S, 1.5(C2 H6 O, H2 O)'
_chemical_formula_sum            'C217 H168 Nd2 O26 S5'
_chemical_formula_weight         3640.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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                   13.2128(4)
_cell_length_b                   17.3769(4)
_cell_length_c                   20.8146(4)
_cell_angle_alpha                89.837(2)
_cell_angle_beta                 75.481(2)
_cell_angle_gamma                85.908(2)
_cell_volume                     4614.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25009
_cell_measurement_theta_min      2.147
_cell_measurement_theta_max      30.887
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0201993
_diffrn_orient_matrix_UB_12      0.0044330
_diffrn_orient_matrix_UB_13      0.0348297
_diffrn_orient_matrix_UB_21      0.0073933
_diffrn_orient_matrix_UB_22      -0.0404547
_diffrn_orient_matrix_UB_23      0.0036486
_diffrn_orient_matrix_UB_31      0.0512727
_diffrn_orient_matrix_UB_32      0.0043408
_diffrn_orient_matrix_UB_33      0.0036073

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1878
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.683
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96968
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            100011
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         32.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             30417
_reflns_number_gt                23101
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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+2.9000P] 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         30417
_refine_ls_number_parameters     1444
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.006
_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
Nd1 Nd 0.48615(2) 0.74603(2) 0.35866(2) 0.02508(5) Uani 1 1 d . . . . .
C10 C 0.4682(2) 0.52488(17) 0.33537(14) 0.0315(6) Uani 1 1 d . . . . .
O11 O 0.37445(17) 0.63734(11) 0.38909(11) 0.0348(5) Uani 1 1 d . . . . .
C11 C 0.3934(2) 0.56567(16) 0.38891(14) 0.0283(5) Uani 1 1 d . . . . .
O12 O 0.3722(2) 0.41349(14) 0.34013(13) 0.0480(6) Uani 1 1 d . . . . .
C12 C 0.4572(3) 0.44253(18) 0.32424(15) 0.0369(7) Uani 1 1 d . . . . .
O13 O 0.57731(16) 0.62811(12) 0.30953(10) 0.0326(4) Uani 1 1 d . . . . .
C13 C 0.5458(3) 0.56606(17) 0.29247(14) 0.0352(7) Uani 1 1 d . . . . .
C110 C 0.2357(2) 0.54978(17) 0.48069(15) 0.0334(6) Uani 1 1 d . . . . .
H110 H 0.199827 0.588863 0.461081 0.040 Uiso 1 1 calc R U . . .
C111 C 0.3370(2) 0.52541(16) 0.44933(14) 0.0292(5) Uani 1 1 d . . . . .
C112 C 0.3911(2) 0.46723(16) 0.47892(15) 0.0313(6) Uani 1 1 d . . . . .
H112 H 0.460411 0.448809 0.456532 0.038 Uiso 1 1 calc R U . . .
C113 C 0.3450(2) 0.43774(17) 0.53879(15) 0.0331(6) Uani 1 1 d . . . . .
H113 H 0.383410 0.400631 0.558690 0.040 Uiso 1 1 calc R U . . .
C114 C 0.2406(2) 0.46168(17) 0.57170(15) 0.0332(6) Uani 1 1 d . . . . .
C115 C 0.1834(2) 0.51795(17) 0.54179(16) 0.0344(6) Uani 1 1 d . . . . .
C116 C 0.0781(3) 0.5399(2) 0.57383(19) 0.0451(8) Uani 1 1 d . . . . .
H116 H 0.039566 0.576788 0.553844 0.054 Uiso 1 1 calc R U . . .
C117 C 0.0306(3) 0.5088(2) 0.63316(19) 0.0493(9) Uani 1 1 d . . . . .
H117 H -0.040532 0.523985 0.654016 0.059 Uiso 1 1 calc R U . . .
C118 C 0.0878(3) 0.4538(2) 0.66366(18) 0.0464(8) Uani 1 1 d . . . . .
H118 H 0.054867 0.432691 0.705149 0.056 Uiso 1 1 calc R U . . .
C119 C 0.1894(3) 0.43129(19) 0.63371(16) 0.0403(7) Uani 1 1 d . . . . .
H119 H 0.226768 0.394585 0.654705 0.048 Uiso 1 1 calc R U . . .
C120 C 0.6457(3) 0.39794(17) 0.31021(15) 0.0365(7) Uani 1 1 d . . . . .
H120 H 0.652582 0.441256 0.336122 0.044 Uiso 1 1 calc R U . . .
C121 C 0.5528(3) 0.39041(17) 0.29476(14) 0.0374(7) Uani 1 1 d . . . . .
C122 C 0.5429(4) 0.32704(19) 0.25390(17) 0.0510(10) Uani 1 1 d . . . . .
H122 H 0.478572 0.321688 0.242328 0.061 Uiso 1 1 calc R U . . .
C123 C 0.6250(4) 0.2745(2) 0.23158(19) 0.0620(12) Uani 1 1 d . . . . .
H123 H 0.617962 0.233285 0.203472 0.074 Uiso 1 1 calc R U . . .
C124 C 0.7206(4) 0.2796(2) 0.24915(18) 0.0545(10) Uani 1 1 d . . . . .
C125 C 0.7323(3) 0.34347(19) 0.28901(16) 0.0434(8) Uani 1 1 d . . . . .
C126 C 0.8274(3) 0.3489(2) 0.3072(2) 0.0529(10) Uani 1 1 d . . . . .
H126 H 0.835668 0.392562 0.332218 0.063 Uiso 1 1 calc R U . . .
C127 C 0.9088(4) 0.2925(3) 0.2897(3) 0.0696(13) Uani 1 1 d . . . . .
H127 H 0.971609 0.296755 0.303378 0.084 Uiso 1 1 calc R U . . .
C128 C 0.8978(4) 0.2287(3) 0.2513(3) 0.0790(16) Uani 1 1 d . . . . .
H128 H 0.953012 0.189279 0.239641 0.095 Uiso 1 1 calc R U . . .
C129 C 0.8079(5) 0.2230(3) 0.2304(2) 0.0779(16) Uani 1 1 d . . . . .
H129 H 0.803359 0.180454 0.202938 0.093 Uiso 1 1 calc R U . . .
C100 C 0.6697(7) 0.5462(4) 0.1851(4) 0.0431(15) Uani 0.5 1 d . U P A 2
H100 H 0.718214 0.568677 0.204877 0.052 Uiso 0.5 1 calc R U P A 2
C101 C 0.5715(7) 0.5369(5) 0.2213(4) 0.0301(15) Uani 0.5 1 d . U P A 2
C102 C 0.5000(7) 0.5057(4) 0.1902(3) 0.0362(13) Uani 0.5 1 d . U P A 2
H102 H 0.429715 0.501759 0.215025 0.043 Uiso 0.5 1 calc R U P A 2
C103 C 0.5287(7) 0.4808(4) 0.1251(4) 0.0490(17) Uani 0.5 1 d . U P A 2
H103 H 0.479589 0.458699 0.105470 0.059 Uiso 0.5 1 calc R U P A 2
C104 C 0.6285(8) 0.4883(5) 0.0893(4) 0.045(2) Uani 0.5 1 d . U P A 2
C105 C 0.7014(8) 0.5216(6) 0.1156(5) 0.051(2) Uani 0.5 1 d . U P A 2
C106 C 0.8024(9) 0.5322(8) 0.0766(5) 0.082(3) Uani 0.5 1 d . U P A 2
H106 H 0.852635 0.554963 0.094746 0.098 Uiso 0.5 1 calc R U P A 2
C107 C 0.8261(12) 0.5087(9) 0.0119(7) 0.103(4) Uani 0.5 1 d . U P A 2
H107 H 0.892373 0.518806 -0.016121 0.124 Uiso 0.5 1 calc R U P A 2
C108 C 0.7584(11) 0.4716(10) -0.0137(7) 0.084(4) Uani 0.5 1 d . U P A 2
H108 H 0.781610 0.452400 -0.058101 0.101 Uiso 0.5 1 calc R U P A 2
C109 C 0.6621(10) 0.4605(6) 0.0195(5) 0.067(2) Uani 0.5 1 d . U P A 2
H109 H 0.615773 0.435637 -0.000530 0.080 Uiso 0.5 1 calc R U P A 2
C130 C 0.5590(5) 0.5153(3) 0.1827(3) 0.0264(11) Uani 0.5 1 d . U P A 1
H130 H 0.486422 0.508562 0.199486 0.032 Uiso 0.5 1 calc R U P A 1
C131 C 0.6133(6) 0.5429(4) 0.2242(4) 0.0257(14) Uani 0.5 1 d . U P A 1
C132 C 0.7205(5) 0.5540(4) 0.2005(3) 0.0367(14) Uani 0.5 1 d . U P A 1
H132 H 0.758609 0.573765 0.229088 0.044 Uiso 0.5 1 calc R U P A 1
C133 C 0.7695(6) 0.5360(5) 0.1355(3) 0.0458(16) Uani 0.5 1 d . U P A 1
H133 H 0.842255 0.542744 0.119851 0.055 Uiso 0.5 1 calc R U P A 1
C134 C 0.7142(8) 0.5071(5) 0.0903(4) 0.043(2) Uani 0.5 1 d . U P A 1
C135 C 0.6068(6) 0.4966(4) 0.1157(3) 0.0291(14) Uani 0.5 1 d . U P A 1
C136 C 0.5511(7) 0.4697(4) 0.0706(3) 0.0424(16) Uani 0.5 1 d . U P A 1
H136 H 0.478370 0.462842 0.086343 0.051 Uiso 0.5 1 calc R U P A 1
C137 C 0.5990(8) 0.4536(4) 0.0058(4) 0.053(2) Uani 0.5 1 d . U P A 1
H137 H 0.560422 0.434678 -0.022907 0.063 Uiso 0.5 1 calc R U P A 1
C138 C 0.7082(10) 0.4654(6) -0.0192(5) 0.056(2) Uani 0.5 1 d . U P A 1
H138 H 0.742611 0.455238 -0.064501 0.068 Uiso 0.5 1 calc R U P A 1
C139 C 0.7612(8) 0.4914(6) 0.0235(5) 0.056(2) Uani 0.5 1 d . U P A 1
H139 H 0.833465 0.499309 0.007103 0.067 Uiso 0.5 1 calc R U P A 1
C20 C 0.2436(2) 0.75040(17) 0.28794(15) 0.0315(6) Uani 1 1 d . . . . .
O21 O 0.31074(15) 0.79893(11) 0.37361(10) 0.0301(4) Uani 1 1 d . . . . .
C21 C 0.2350(2) 0.77467(16) 0.35453(14) 0.0301(6) Uani 1 1 d . . . . .
O22 O 0.07482(18) 0.79116(16) 0.27429(12) 0.0470(6) Uani 1 1 d . . . . .
C22 C 0.1469(2) 0.7409(2) 0.26523(16) 0.0381(7) Uani 1 1 d . . . . .
O23 O 0.42720(15) 0.72587(12) 0.26055(10) 0.0312(4) Uani 1 1 d . . . . .
C23 C 0.3442(2) 0.73647(16) 0.24223(14) 0.0280(5) Uani 1 1 d . . . . .
C200 C 0.1097(8) 0.8083(7) 0.4586(5) 0.052(2) Uani 0.5 1 d . U P B 2
H200 H 0.149622 0.850972 0.461456 0.063 Uiso 0.5 1 calc R U P B 2
C201 C 0.1327(13) 0.7593(7) 0.4045(8) 0.037(3) Uani 0.5 1 d . U P B 2
C202 C 0.0716(8) 0.6969(7) 0.4053(5) 0.046(2) Uani 0.5 1 d . U P B 2
H202 H 0.089303 0.663951 0.367196 0.055 Uiso 0.5 1 calc R U P B 2
C203 C -0.0134(9) 0.6779(8) 0.4569(6) 0.074(3) Uani 0.5 1 d . U P B 2
H203 H -0.051651 0.633880 0.455557 0.089 Uiso 0.5 1 calc R U P B 2
C204 C -0.0341(8) 0.7255(7) 0.5055(6) 0.058(3) Uani 0.5 1 d . U P B 2
C205 C 0.0128(9) 0.7887(7) 0.5150(5) 0.061(3) Uani 0.5 1 d . U P B 2
C206 C -0.0066(10) 0.8366(7) 0.5687(6) 0.086(3) Uani 0.5 1 d . U P B 2
H206 H 0.035231 0.877938 0.571839 0.103 Uiso 0.5 1 calc R U P B 2
C207 C -0.0969(9) 0.8188(8) 0.6207(6) 0.089(3) Uani 0.5 1 d . U P B 2
H207 H -0.119962 0.850286 0.659607 0.106 Uiso 0.5 1 calc R U P B 2
C208 C -0.1477(11) 0.7560(9) 0.6124(7) 0.086(3) Uani 0.5 1 d . U P B 2
H208 H -0.204505 0.747797 0.649358 0.103 Uiso 0.5 1 calc R U P B 2
C209 C -0.1368(10) 0.7039(8) 0.5652(6) 0.084(3) Uani 0.5 1 d . U P B 2
H209 H -0.179321 0.662099 0.565163 0.101 Uiso 0.5 1 calc R U P B 2
C210 C 0.0721(7) 0.7214(4) 0.4222(4) 0.0201(13) Uani 0.5 1 d . U P B 1
H210 H 0.083775 0.681903 0.389194 0.024 Uiso 0.5 1 calc R U P B 1
C211 C 0.1387(11) 0.7796(5) 0.4123(6) 0.0201(17) Uani 0.5 1 d . U P B 1
C212 C 0.1234(6) 0.8376(4) 0.4616(4) 0.0260(15) Uani 0.5 1 d . U P B 1
H212 H 0.169005 0.878379 0.456042 0.031 Uiso 0.5 1 calc R U P B 1
C213 C 0.0432(4) 0.8352(3) 0.5172(3) 0.0236(10) Uani 0.5 1 d . U P B 1
H213 H 0.034205 0.875087 0.549746 0.028 Uiso 0.5 1 calc R U P B 1
C214 C -0.0290(5) 0.7749(4) 0.5292(3) 0.0211(12) Uani 0.5 1 d . U P B 1
C215 C -0.0109(5) 0.7165(4) 0.4773(3) 0.0182(11) Uani 0.5 1 d . U P B 1
C216 C -0.0826(4) 0.6559(3) 0.4897(2) 0.0188(9) Uani 0.5 1 d . U P B 1
H216 H -0.073730 0.615712 0.457461 0.023 Uiso 0.5 1 calc R U P B 1
C217 C -0.1614(4) 0.6542(3) 0.5448(3) 0.0228(10) Uani 0.5 1 d . U P B 1
H217 H -0.206582 0.613191 0.550616 0.027 Uiso 0.5 1 calc R U P B 1
C218 C -0.1783(4) 0.7138(4) 0.5953(3) 0.0290(12) Uani 0.5 1 d . U P B 1
H218 H -0.234123 0.713189 0.634272 0.035 Uiso 0.5 1 calc R U P B 1
C219 C -0.1091(4) 0.7722(4) 0.5845(3) 0.0271(12) Uani 0.5 1 d . U P B 1
H219 H -0.118496 0.811838 0.617311 0.033 Uiso 0.5 1 calc R U P B 1
C220 C 0.1878(3) 0.5996(2) 0.24691(17) 0.0426(8) Uani 1 1 d . . . . .
H220 H 0.235370 0.601460 0.274291 0.051 Uiso 1 1 calc R U . . .
C221 C 0.1381(3) 0.6666(2) 0.23221(17) 0.0419(8) Uani 1 1 d . . . . .
C222 C 0.0703(3) 0.6641(3) 0.18958(19) 0.0527(10) Uani 1 1 d . . . . .
H222 H 0.036278 0.710704 0.178962 0.063 Uiso 1 1 calc R U . . .
C223 C 0.0530(3) 0.5962(3) 0.1636(2) 0.0597(11) Uani 1 1 d . . . . .
H223 H 0.008802 0.595991 0.133949 0.072 Uiso 1 1 calc R U . . .
C224 C 0.0996(3) 0.5262(3) 0.1798(2) 0.0557(10) Uani 1 1 d . . . . .
C225 C 0.1696(3) 0.5267(2) 0.22182(19) 0.0482(9) Uani 1 1 d . . . . .
C226 C 0.2161(3) 0.4565(2) 0.2396(2) 0.0540(9) Uani 1 1 d . . . . .
H226 H 0.263482 0.457091 0.267101 0.065 Uiso 1 1 calc R U . . .
C227 C 0.1924(4) 0.3878(3) 0.2169(3) 0.0691(13) Uani 1 1 d . . . . .
H227 H 0.223072 0.340764 0.229253 0.083 Uiso 1 1 calc R U . . .
C228 C 0.1230(5) 0.3865(3) 0.1754(3) 0.0802(16) Uani 1 1 d . . . . .
H228 H 0.107237 0.338462 0.159994 0.096 Uiso 1 1 calc R U . . .
C229 C 0.0785(4) 0.4530(3) 0.1575(3) 0.0754(15) Uani 1 1 d . . . . .
H229 H 0.032192 0.450863 0.129278 0.091 Uiso 1 1 calc R U . . .
C230 C 0.4492(3) 0.70198(16) 0.12954(14) 0.0317(6) Uani 1 1 d . . . . .
H230 H 0.496941 0.674423 0.150164 0.038 Uiso 1 1 calc R U . . .
C231 C 0.3586(2) 0.73713(16) 0.16837(14) 0.0290(6) Uani 1 1 d . . . . .
C232 C 0.2862(3) 0.77770(19) 0.13755(16) 0.0367(7) Uani 1 1 d . . . . .
H232 H 0.223380 0.802783 0.163972 0.044 Uiso 1 1 calc R U . . .
C233 C 0.3075(3) 0.7804(2) 0.06993(17) 0.0410(7) Uani 1 1 d . . . . .
H233 H 0.257807 0.806608 0.049991 0.049 Uiso 1 1 calc R U . . .
C234 C 0.4016(3) 0.74529(19) 0.02848(16) 0.0403(7) Uani 1 1 d . . . . .
C235 C 0.4737(3) 0.70567(18) 0.05924(15) 0.0372(7) Uani 1 1 d . . . . .
C236 C 0.5695(3) 0.6727(2) 0.01886(17) 0.0476(8) Uani 1 1 d . . . . .
H236 H 0.618639 0.645753 0.038710 0.057 Uiso 1 1 calc R U . . .
C237 C 0.5917(4) 0.6795(3) -0.04888(18) 0.0603(11) Uani 1 1 d . . . . .
H237 H 0.656021 0.657059 -0.075651 0.072 Uiso 1 1 calc R U . . .
C238 C 0.5205(4) 0.7192(3) -0.07862(18) 0.0619(11) Uani 1 1 d . . . . .
H238 H 0.537743 0.724591 -0.125457 0.074 Uiso 1 1 calc R U . . .
C239 C 0.4265(4) 0.7504(2) -0.04148(17) 0.0502(9) Uani 1 1 d . . . . .
H239 H 0.377605 0.775519 -0.062629 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4520(3) 0.96666(17) 0.34131(16) 0.0355(6) Uani 1 1 d . . . . .
O31 O 0.4808(2) 0.86907(13) 0.41614(11) 0.0395(5) Uani 1 1 d . . . . .
C31 C 0.4368(3) 0.93283(18) 0.40549(17) 0.0419(8) Uani 1 1 d . . . . .
O32 O 0.4270(2) 1.09935(14) 0.37107(15) 0.0588(7) Uani 1 1 d . . . . .
C32 C 0.4127(3) 1.04761(19) 0.33525(19) 0.0444(8) Uani 1 1 d . . . . .
O33 O 0.53124(17) 0.85145(11) 0.28361(10) 0.0333(4) Uani 1 1 d . . . . .
C33 C 0.5076(2) 0.92282(17) 0.28382(15) 0.0312(6) Uani 1 1 d . . . . .
C300 C 0.2763(7) 0.9920(4) 0.4728(4) 0.0377(14) Uani 0.5 1 d . U P C 2
H300 H 0.255220 1.001873 0.432946 0.045 Uiso 0.5 1 calc R U P C 2
C301 C 0.3765(8) 0.9651(5) 0.4707(5) 0.0374(19) Uani 0.5 1 d . U P C 2
C302 C 0.4118(7) 0.9522(4) 0.5293(4) 0.0419(15) Uani 0.5 1 d . U P C 2
H302 H 0.482576 0.934352 0.525994 0.050 Uiso 0.5 1 calc R U P C 2
C303 C 0.3436(7) 0.9656(4) 0.5907(4) 0.0510(18) Uani 0.5 1 d . U P C 2
H303 H 0.366491 0.958135 0.630224 0.061 Uiso 0.5 1 calc R U P C 2
C304 C 0.2398(9) 0.9905(6) 0.5933(6) 0.041(2) Uani 0.5 1 d . U P C 2
C305 C 0.2012(6) 1.0057(4) 0.5379(5) 0.0415(16) Uani 0.5 1 d . U P C 2
C306 C 0.1005(6) 1.0302(4) 0.5418(4) 0.0502(17) Uani 0.5 1 d . U P C 2
H306 H 0.077684 1.040169 0.502631 0.060 Uiso 0.5 1 calc R U P C 2
C307 C 0.0308(8) 1.0405(5) 0.6038(5) 0.064(2) Uani 0.5 1 d . U P C 2
H307 H -0.039948 1.058646 0.607166 0.076 Uiso 0.5 1 calc R U P C 2
C308 C 0.0645(9) 1.0244(7) 0.6611(7) 0.069(3) Uani 0.5 1 d . U P C 2
H308 H 0.015579 1.031621 0.703047 0.082 Uiso 0.5 1 calc R U P C 2
C309 C 0.1643(8) 0.9988(5) 0.6590(5) 0.062(2) Uani 0.5 1 d . U P C 2
H309 H 0.185231 0.986476 0.698472 0.075 Uiso 0.5 1 calc R U P C 2
C310 C 0.3544(5) 0.9591(3) 0.5240(3) 0.0270(11) Uani 0.5 1 d . U P C 1
H310 H 0.420641 0.939111 0.529159 0.032 Uiso 0.5 1 calc R U P C 1
C311 C 0.3417(7) 0.9696(5) 0.4602(4) 0.0271(15) Uani 0.5 1 d . U P C 1
C312 C 0.2444(5) 1.0032(4) 0.4511(4) 0.0336(15) Uani 0.5 1 d . U P C 1
H312 H 0.235301 1.012366 0.407770 0.040 Uiso 0.5 1 calc R U P C 1
C313 C 0.1651(5) 1.0219(4) 0.5058(3) 0.0359(13) Uani 0.5 1 d . U P C 1
H313 H 0.100572 1.044100 0.499509 0.043 Uiso 0.5 1 calc R U P C 1
C314 C 0.1738(6) 1.0098(4) 0.5723(4) 0.0347(14) Uani 0.5 1 d . U P C 1
C315 C 0.2730(7) 0.9768(5) 0.5814(5) 0.0308(17) Uani 0.5 1 d . U P C 1
C316 C 0.2840(5) 0.9663(4) 0.6457(3) 0.0362(13) Uani 0.5 1 d . U P C 1
H316 H 0.349683 0.947345 0.652501 0.043 Uiso 0.5 1 calc R U P C 1
C317 C 0.2006(6) 0.9831(5) 0.6994(4) 0.0496(18) Uani 0.5 1 d . U P C 1
H317 H 0.208121 0.972890 0.742870 0.059 Uiso 0.5 1 calc R U P C 1
C318 C 0.1055(8) 1.0147(6) 0.6909(5) 0.061(2) Uani 0.5 1 d . U P C 1
H318 H 0.049213 1.027351 0.728607 0.073 Uiso 0.5 1 calc R U P C 1
C319 C 0.0922(7) 1.0279(6) 0.6281(5) 0.0496(19) Uani 0.5 1 d . U P C 1
H319 H 0.026670 1.049480 0.622806 0.059 Uiso 0.5 1 calc R U P C 1
C320 C 0.2900(3) 1.0128(3) 0.2684(2) 0.0605(11) Uani 1 1 d . . . . .
H320 H 0.291276 0.962159 0.285686 0.073 Uiso 1 1 calc R U . . .
C321 C 0.3491(3) 1.0653(2) 0.2861(2) 0.0560(10) Uani 1 1 d . . . . .
C322 C 0.3485(5) 1.1420(3) 0.2605(3) 0.0826(17) Uani 1 1 d . . . . .
H322 H 0.389125 1.179413 0.273157 0.099 Uiso 1 1 calc R U . . .
C323 C 0.2863(6) 1.1602(4) 0.2162(3) 0.096(2) Uani 1 1 d . . . . .
H323 H 0.286092 1.210359 0.198027 0.115 Uiso 1 1 calc R U . . .
C324 C 0.2262(5) 1.1074(4) 0.1987(3) 0.0859(18) Uani 1 1 d . . . . .
C325 C 0.2252(4) 1.0326(4) 0.2237(2) 0.0745(14) Uani 1 1 d . . . . .
C326 C 0.1632(4) 0.9791(4) 0.2067(3) 0.0846(17) Uani 1 1 d . . . . .
H326 H 0.163251 0.928069 0.223301 0.101 Uiso 1 1 calc R U . . .
C327 C 0.0993(5) 1.0033(5) 0.1635(3) 0.104(2) Uani 1 1 d . U . . .
H327 H 0.054627 0.968820 0.150961 0.124 Uiso 1 1 calc R U . . .
C328 C 0.1033(6) 1.0758(6) 0.1407(4) 0.110(2) Uani 1 1 d . U . . .
H328 H 0.058557 1.089482 0.112517 0.132 Uiso 1 1 calc R U . . .
C329 C 0.1604(6) 1.1301(5) 0.1522(3) 0.108(2) Uani 1 1 d . U . . .
H329 H 0.160016 1.179530 0.132638 0.129 Uiso 1 1 calc R U . . .
C330 C 0.5341(2) 0.92085(17) 0.16259(16) 0.0342(6) Uani 1 1 d . . . . .
H330 H 0.498416 0.874765 0.168048 0.041 Uiso 1 1 calc R U . . .
C331 C 0.5436(2) 0.95988(17) 0.21783(15) 0.0324(6) Uani 1 1 d . . . . .
C332 C 0.5965(3) 1.02908(18) 0.21034(17) 0.0395(7) Uani 1 1 d . . . . .
H332 H 0.600875 1.057486 0.248361 0.047 Uiso 1 1 calc R U . . .
C333 C 0.6413(3) 1.05461(19) 0.14784(18) 0.0436(8) Uani 1 1 d . . . . .
H333 H 0.678728 1.099832 0.143092 0.052 Uiso 1 1 calc R U . . .
C334 C 0.6327(3) 1.01483(18) 0.09036(16) 0.0399(7) Uani 1 1 d . . . . .
C335 C 0.5759(3) 0.94742(18) 0.09808(16) 0.0374(7) Uani 1 1 d . . . . .
C336 C 0.5676(3) 0.9080(2) 0.04022(19) 0.0508(9) Uani 1 1 d . . . . .
H336 H 0.530844 0.862453 0.044621 0.061 Uiso 1 1 calc R U . . .
C337 C 0.6115(4) 0.9341(2) -0.02152(19) 0.0566(10) Uani 1 1 d . . . . .
H337 H 0.604001 0.907485 -0.059651 0.068 Uiso 1 1 calc R U . . .
C338 C 0.6678(4) 1.0005(2) -0.02881(19) 0.0589(11) Uani 1 1 d . . . . .
H338 H 0.698316 1.018383 -0.072023 0.071 Uiso 1 1 calc R U . . .
C339 C 0.6791(3) 1.0392(2) 0.02476(19) 0.0520(9) Uani 1 1 d . . . . .
H339 H 0.718624 1.083403 0.018673 0.062 Uiso 1 1 calc R U . . .
S1 S 0.41365(7) 0.69772(4) 0.53878(4) 0.03457(16) Uani 1 1 d . . . . .
O1 O 0.48428(19) 0.71123(14) 0.47058(10) 0.0394(5) Uani 1 1 d . . . . .
C1 C 0.8560(3) 0.7809(3) 0.3605(3) 0.0652(12) Uani 1 1 d . . . . .
H1A H 0.897073 0.815600 0.379009 0.098 Uiso 1 1 calc R U . . .
H1B H 0.883954 0.776614 0.312279 0.098 Uiso 1 1 calc R U . . .
H1C H 0.860284 0.729734 0.380070 0.098 Uiso 1 1 calc R U . . .
C2 C 0.6958(4) 0.8108(2) 0.4662(2) 0.0576(10) Uani 1 1 d . . . . .
H2A H 0.744405 0.840475 0.483007 0.086 Uiso 1 1 calc R U . . .
H2B H 0.703895 0.756569 0.478232 0.086 Uiso 1 1 calc R U . . .
H2C H 0.623699 0.831440 0.485783 0.086 Uiso 1 1 calc R U . . .
S2 S 0.72385(7) 0.81799(5) 0.37884(5) 0.0435(2) Uani 1 1 d . . . . .
O2 O 0.66775(17) 0.75396(13) 0.35583(12) 0.0404(5) Uani 1 1 d . . . . .
C3 C 0.2926(3) 0.7517(2) 0.54110(18) 0.0451(8) Uani 1 1 d . . . . .
H3A H 0.246978 0.751274 0.586163 0.068 Uiso 1 1 calc R U . . .
H3B H 0.258205 0.728332 0.510159 0.068 Uiso 1 1 calc R U . . .
H3C H 0.306223 0.804969 0.528252 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4618(4) 0.7570(2) 0.59265(18) 0.0510(9) Uani 1 1 d . . . . .
H4A H 0.412881 0.759390 0.636731 0.076 Uiso 1 1 calc R U . . .
H4B H 0.468431 0.809074 0.574678 0.076 Uiso 1 1 calc R U . . .
H4C H 0.530589 0.735000 0.596155 0.076 Uiso 1 1 calc R U . . .
S3 S -0.18022(13) 0.75757(11) 0.17039(9) 0.0447(4) Uani 0.5 1 d . . P D 1
O3 O -0.0912(4) 0.7534(4) 0.1086(2) 0.0683(19) Uani 0.5 1 d . . P D 1
C5 C -0.2981(5) 0.7509(4) 0.1485(4) 0.0429(15) Uani 0.5 1 d . . P D 1
H5A H -0.301407 0.698565 0.132177 0.064 Uiso 0.5 1 calc R U P D 1
H5B H -0.302617 0.787996 0.113592 0.064 Uiso 0.5 1 calc R U P D 1
H5C H -0.356667 0.762486 0.187456 0.064 Uiso 0.5 1 calc R U P D 1
C6 C -0.2003(6) 0.8540(5) 0.1979(4) 0.0493(17) Uani 0.5 1 d . . P D 1
H6A H -0.140376 0.867975 0.214042 0.074 Uiso 0.5 1 calc R U P D 1
H6B H -0.264326 0.860437 0.234038 0.074 Uiso 0.5 1 calc R U P D 1
H6C H -0.207576 0.887449 0.161132 0.074 Uiso 0.5 1 calc R U P D 1
O4 O 0.1737(5) 0.8019(3) -0.0637(3) 0.0564(14) Uani 0.5 1 d . . P E 1
H4 H 0.133475 0.829362 -0.033463 0.085 Uiso 0.5 1 calc R U P E 1
C41 C 0.1536(9) 0.7218(5) -0.0522(5) 0.071(3) Uani 0.5 1 d . . P E 1
H41A H 0.157520 0.710542 -0.006238 0.085 Uiso 0.5 1 calc R U P E 1
H41B H 0.212263 0.690645 -0.082039 0.085 Uiso 0.5 1 calc R U P E 1
C42 C 0.0560(8) 0.6925(6) -0.0604(4) 0.070(3) Uani 0.5 1 d . . P E 1
H42A H 0.055759 0.637334 -0.050632 0.106 Uiso 0.5 1 calc R U P E 1
H42B H -0.004015 0.720359 -0.029940 0.106 Uiso 0.5 1 calc R U P E 1
H42C H 0.051092 0.700329 -0.106246 0.106 Uiso 0.5 1 calc R U P E 1
O5 O 0.0254(7) 0.8717(5) 0.0449(4) 0.0350(18) Uiso 0.25 1 d . . P F -1
H5 H -0.012125 0.842985 0.071919 0.052 Uiso 0.25 1 calc R U P F -1
C51 C -0.0391(10) 0.9373(8) 0.0304(7) 0.039(3) Uiso 0.25 1 d . . P F -1
H51A H -0.074219 0.965603 0.072177 0.047 Uiso 0.25 1 calc R U P F -1
H51B H -0.094098 0.918769 0.010828 0.047 Uiso 0.25 1 calc R U P F -1
C52 C 0.0238(11) 0.9895(9) -0.0157(7) 0.044(3) Uiso 0.25 1 d . . P F -1
H52A H -0.021629 1.033173 -0.024630 0.066 Uiso 0.25 1 calc R U P F -1
H52B H 0.077475 1.008554 0.003959 0.066 Uiso 0.25 1 calc R U P F -1
H52C H 0.057616 0.961769 -0.057325 0.066 Uiso 0.25 1 calc R U P F -1
O1W O -0.1785(12) 0.8322(9) 0.1217(8) 0.081(4) Uiso 0.25 1 d . . P G 2
O2W O -0.213(2) 0.7380(15) 0.1043(13) 0.149(8) Uiso 0.25 1 d . . P H 3
O3W O 0.0906(10) 0.7943(7) -0.0122(6) 0.064(3) Uiso 0.25 1 d . . P I 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
Nd1 O21 2.377(2) . ?
Nd1 O13 2.395(2) . ?
Nd1 O23 2.3959(19) . ?
Nd1 O2 2.399(2) . ?
Nd1 O1 2.400(2) . ?
Nd1 O33 2.4134(19) . ?
Nd1 O31 2.441(2) . ?
Nd1 O11 2.463(2) . ?
C10 C13 1.415(4) . ?
C10 C11 1.440(4) . ?
C10 C12 1.473(4) . ?
O11 C11 1.253(3) . ?
C11 C111 1.492(4) . ?
O12 C12 1.232(4) . ?
C12 C121 1.498(5) . ?
O13 C13 1.266(4) . ?
C13 C131 1.514(8) . ?
C13 C101 1.514(9) . ?
C110 C111 1.370(4) . ?
C110 C115 1.418(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.424(4) . ?
C112 C113 1.359(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.411(4) . ?
C113 H113 0.9500 . ?
C114 C119 1.418(4) . ?
C114 C115 1.429(4) . ?
C115 C116 1.409(4) . ?
C116 C117 1.366(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.422(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.361(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C121 1.359(5) . ?
C120 C125 1.412(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.426(4) . ?
C122 C123 1.355(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.408(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.428(5) . ?
C124 C129 1.438(6) . ?
C125 C126 1.409(6) . ?
C126 C127 1.381(6) . ?
C126 H126 0.9500 . ?
C127 C128 1.405(8) . ?
C127 H127 0.9500 . ?
C128 C129 1.372(8) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C100 C101 1.347(10) . ?
C100 C105 1.458(12) . ?
C100 H100 0.9500 . ?
C101 C102 1.410(11) . ?
C102 C103 1.375(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.357(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.381(16) . ?
C104 C109 1.481(13) . ?
C105 C106 1.402(14) . ?
C106 C107 1.361(16) . ?
C106 H106 0.9500 . ?
C107 C108 1.35(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.314(17) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C130 C131 1.362(9) . ?
C130 C135 1.407(9) . ?
C130 H130 0.9500 . ?
C131 C132 1.406(9) . ?
C132 C133 1.371(9) . ?
C132 H132 0.9500 . ?
C133 C134 1.440(13) . ?
C133 H133 0.9500 . ?
C134 C139 1.391(12) . ?
C134 C135 1.409(12) . ?
C135 C136 1.429(10) . ?
C136 C137 1.360(9) . ?
C136 H136 0.9500 . ?
C137 C138 1.434(15) . ?
C137 H137 0.9500 . ?
C138 C139 1.358(15) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C20 C21 1.424(4) . ?
C20 C23 1.432(4) . ?
C20 C22 1.489(4) . ?
O21 C21 1.264(4) . ?
C21 C211 1.513(14) . ?
C21 C201 1.525(16) . ?
O22 C22 1.224(4) . ?
C22 C221 1.491(5) . ?
O23 C23 1.250(3) . ?
C23 C231 1.501(4) . ?
C200 C201 1.371(15) . ?
C200 C205 1.563(16) . ?
C200 H200 0.9500 . ?
C201 C202 1.396(15) . ?
C202 C203 1.402(15) . ?
C202 H202 0.9500 . ?
C203 C204 1.273(15) . ?
C203 H203 0.9500 . ?
C204 C205 1.338(17) . ?
C204 C209 1.657(17) . ?
C205 C206 1.354(16) . ?
C206 C207 1.448(16) . ?
C206 H206 0.9500 . ?
C207 C208 1.354(19) . ?
C207 H207 0.9500 . ?
C208 C209 1.312(18) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
C210 C211 1.368(11) . ?
C210 C215 1.381(10) . ?
C210 H210 0.9500 . ?
C211 C212 1.409(11) . ?
C212 C213 1.364(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.446(7) . ?
C213 H213 0.9500 . ?
C214 C219 1.359(8) . ?
C214 C215 1.447(8) . ?
C215 C216 1.447(7) . ?
C216 C217 1.345(7) . ?
C216 H216 0.9500 . ?
C217 C218 1.443(9) . ?
C217 H217 0.9500 . ?
C218 C219 1.395(8) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 C221 1.368(5) . ?
C220 C225 1.429(5) . ?
C220 H220 0.9500 . ?
C221 C222 1.413(5) . ?
C222 C223 1.358(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.402(7) . ?
C223 H223 0.9500 . ?
C224 C225 1.423(6) . ?
C224 C229 1.425(6) . ?
C225 C226 1.416(6) . ?
C226 C227 1.369(6) . ?
C226 H226 0.9500 . ?
C227 C228 1.411(8) . ?
C227 H227 0.9500 . ?
C228 C229 1.354(8) . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
C230 C231 1.369(4) . ?
C230 C235 1.420(4) . ?
C230 H230 0.9500 . ?
C231 C232 1.425(4) . ?
C232 C233 1.366(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.422(5) . ?
C233 H233 0.9500 . ?
C234 C239 1.414(4) . ?
C234 C235 1.415(5) . ?
C235 C236 1.414(5) . ?
C236 C237 1.373(5) . ?
C236 H236 0.9500 . ?
C237 C238 1.392(6) . ?
C237 H237 0.9500 . ?
C238 C239 1.364(6) . ?
C238 H238 0.9500 . ?
C239 H239 0.9500 . ?
C30 C33 1.427(4) . ?
C30 C31 1.431(5) . ?
C30 C32 1.480(4) . ?
O31 C31 1.260(4) . ?
C31 C301 1.480(10) . ?
C31 C311 1.567(10) . ?
O32 C32 1.224(4) . ?
C32 C321 1.496(6) . ?
O33 C33 1.257(3) . ?
C33 C331 1.496(4) . ?
C300 C301 1.362(12) . ?
C300 C305 1.474(12) . ?
C300 H300 0.9500 . ?
C301 C302 1.422(12) . ?
C302 C303 1.377(11) . ?
C302 H302 0.9500 . ?
C303 C304 1.397(13) . ?
C303 H303 0.9500 . ?
C304 C305 1.389(16) . ?
C304 C309 1.478(14) . ?
C305 C306 1.350(11) . ?
C306 C307 1.388(12) . ?
C306 H306 0.9500 . ?
C307 C308 1.395(17) . ?
C307 H307 0.9500 . ?
C308 C309 1.351(16) . ?
C308 H308 0.9500 . ?
C309 H309 0.9500 . ?
C310 C311 1.389(9) . ?
C310 C315 1.410(11) . ?
C310 H310 0.9500 . ?
C311 C312 1.430(9) . ?
C312 C313 1.363(10) . ?
C312 H312 0.9500 . ?
C313 C314 1.431(10) . ?
C313 H313 0.9500 . ?
C314 C319 1.391(11) . ?
C314 C315 1.448(11) . ?
C315 C316 1.392(13) . ?
C316 C317 1.374(9) . ?
C316 H316 0.9500 . ?
C317 C318 1.387(14) . ?
C317 H317 0.9500 . ?
C318 C319 1.379(13) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C320 C321 1.351(7) . ?
C320 C325 1.441(7) . ?
C320 H320 0.9500 . ?
C321 C322 1.434(6) . ?
C322 C323 1.402(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.362(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.397(8) . ?
C324 C329 1.491(9) . ?
C325 C326 1.385(8) . ?
C326 C327 1.424(8) . ?
C326 H326 0.9500 . ?
C327 C328 1.346(10) . ?
C327 H327 0.9500 . ?
C328 C329 1.307(10) . ?
C328 H328 0.9500 . ?
C329 H329 0.9500 . ?
C330 C331 1.374(4) . ?
C330 C335 1.408(4) . ?
C330 H330 0.9500 . ?
C331 C332 1.423(4) . ?
C332 C333 1.374(5) . ?
C332 H332 0.9500 . ?
C333 C334 1.416(5) . ?
C333 H333 0.9500 . ?
C334 C335 1.424(5) . ?
C334 C339 1.426(5) . ?
C335 C336 1.419(5) . ?
C336 C337 1.362(5) . ?
C336 H336 0.9500 . ?
C337 C338 1.404(6) . ?
C337 H337 0.9500 . ?
C338 C339 1.349(6) . ?
C338 H338 0.9500 . ?
C339 H339 0.9500 . ?
S1 O1 1.519(2) . ?
S1 C4 1.783(4) . ?
S1 C3 1.785(4) . ?
C1 S2 1.765(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 S2 1.768(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 O2 1.522(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
S3 O3 1.508(5) . ?
S3 C5 1.740(7) . ?
S3 C6 1.753(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O4 C41 1.444(10) . ?
O4 H4 0.8400 . ?
C41 C42 1.468(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 C51 1.451(16) . ?
O5 H5 0.8400 . ?
C51 C52 1.46(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O21 Nd1 O13 133.13(7) . . ?
O21 Nd1 O23 69.71(7) . . ?
O13 Nd1 O23 74.35(7) . . ?
O21 Nd1 O2 153.35(8) . . ?
O13 Nd1 O2 72.84(8) . . ?
O23 Nd1 O2 122.42(8) . . ?
O21 Nd1 O1 100.35(7) . . ?
O13 Nd1 O1 95.23(7) . . ?
O23 Nd1 O1 149.10(8) . . ?
O2 Nd1 O1 79.81(8) . . ?
O21 Nd1 O33 84.95(7) . . ?
O13 Nd1 O33 110.13(7) . . ?
O23 Nd1 O33 70.20(7) . . ?
O2 Nd1 O33 78.60(8) . . ?
O1 Nd1 O33 139.72(8) . . ?
O21 Nd1 O31 75.55(8) . . ?
O13 Nd1 O31 151.32(8) . . ?
O23 Nd1 O31 126.33(7) . . ?
O2 Nd1 O31 78.76(8) . . ?
O1 Nd1 O31 75.58(8) . . ?
O33 Nd1 O31 67.12(7) . . ?
O21 Nd1 O11 74.00(7) . . ?
O13 Nd1 O11 69.47(7) . . ?
O23 Nd1 O11 77.26(7) . . ?
O2 Nd1 O11 129.68(7) . . ?
O1 Nd1 O11 71.85(8) . . ?
O33 Nd1 O11 145.81(8) . . ?
O31 Nd1 O11 129.79(8) . . ?
C13 C10 C11 119.1(3) . . ?
C13 C10 C12 121.9(3) . . ?
C11 C10 C12 118.8(3) . . ?
C11 O11 Nd1 133.31(19) . . ?
O11 C11 C10 122.4(3) . . ?
O11 C11 C111 115.6(3) . . ?
C10 C11 C111 121.9(2) . . ?
O12 C12 C10 122.7(3) . . ?
O12 C12 C121 117.8(3) . . ?
C10 C12 C121 119.5(3) . . ?
C13 O13 Nd1 132.4(2) . . ?
O13 C13 C10 123.1(3) . . ?
O13 C13 C131 107.7(4) . . ?
C10 C13 C131 128.9(4) . . ?
O13 C13 C101 123.2(4) . . ?
C10 C13 C101 112.8(4) . . ?
C111 C110 C115 121.5(3) . . ?
C111 C110 H110 119.3 . . ?
C115 C110 H110 119.3 . . ?
C110 C111 C112 119.3(3) . . ?
C110 C111 C11 120.0(3) . . ?
C112 C111 C11 120.3(3) . . ?
C113 C112 C111 120.8(3) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C112 C113 C114 120.7(3) . . ?
C112 C113 H113 119.7 . . ?
C114 C113 H113 119.7 . . ?
C113 C114 C119 122.2(3) . . ?
C113 C114 C115 119.4(3) . . ?
C119 C114 C115 118.4(3) . . ?
C116 C115 C110 122.6(3) . . ?
C116 C115 C114 119.2(3) . . ?
C110 C115 C114 118.2(3) . . ?
C117 C116 C115 121.0(3) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 C118 119.9(3) . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C119 C118 C117 120.3(3) . . ?
C119 C118 H118 119.8 . . ?
C117 C118 H118 119.8 . . ?
C118 C119 C114 121.1(3) . . ?
C118 C119 H119 119.4 . . ?
C114 C119 H119 119.4 . . ?
C121 C120 C125 122.2(3) . . ?
C121 C120 H120 118.9 . . ?
C125 C120 H120 118.9 . . ?
C120 C121 C122 119.3(3) . . ?
C120 C121 C12 122.0(3) . . ?
C122 C121 C12 118.4(3) . . ?
C123 C122 C121 120.1(4) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C122 C123 C124 121.4(4) . . ?
C122 C123 H123 119.3 . . ?
C124 C123 H123 119.3 . . ?
C123 C124 C125 119.1(3) . . ?
C123 C124 C129 123.8(4) . . ?
C125 C124 C129 117.1(4) . . ?
C126 C125 C120 122.6(3) . . ?
C126 C125 C124 119.5(3) . . ?
C120 C125 C124 117.8(4) . . ?
C127 C126 C125 121.9(4) . . ?
C127 C126 H126 119.1 . . ?
C125 C126 H126 119.1 . . ?
C126 C127 C128 119.2(5) . . ?
C126 C127 H127 120.4 . . ?
C128 C127 H127 120.4 . . ?
C129 C128 C127 120.6(4) . . ?
C129 C128 H128 119.7 . . ?
C127 C128 H128 119.7 . . ?
C128 C129 C124 121.6(5) . . ?
C128 C129 H129 119.2 . . ?
C124 C129 H129 119.2 . . ?
C101 C100 C105 120.0(9) . . ?
C101 C100 H100 120.0 . . ?
C105 C100 H100 120.0 . . ?
C100 C101 C102 118.9(8) . . ?
C100 C101 C13 115.8(7) . . ?
C102 C101 C13 125.2(7) . . ?
C103 C102 C101 122.2(8) . . ?
C103 C102 H102 118.9 . . ?
C101 C102 H102 118.9 . . ?
C104 C103 C102 118.7(8) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C103 C104 C105 122.4(9) . . ?
C103 C104 C109 119.8(9) . . ?
C105 C104 C109 117.8(10) . . ?
C104 C105 C106 121.2(10) . . ?
C104 C105 C100 117.9(9) . . ?
C106 C105 C100 121.0(10) . . ?
C107 C106 C105 117.7(12) . . ?
C107 C106 H106 121.1 . . ?
C105 C106 H106 121.1 . . ?
C108 C107 C106 122.1(15) . . ?
C108 C107 H107 119.0 . . ?
C106 C107 H107 119.0 . . ?
C109 C108 C107 123.4(14) . . ?
C109 C108 H108 118.3 . . ?
C107 C108 H108 118.3 . . ?
C108 C109 C104 117.6(12) . . ?
C108 C109 H109 121.2 . . ?
C104 C109 H109 121.2 . . ?
C131 C130 C135 122.1(7) . . ?
C131 C130 H130 118.9 . . ?
C135 C130 H130 118.9 . . ?
C130 C131 C132 120.0(7) . . ?
C130 C131 C13 113.9(6) . . ?
C132 C131 C13 125.8(6) . . ?
C133 C132 C131 119.3(7) . . ?
C133 C132 H132 120.4 . . ?
C131 C132 H132 120.4 . . ?
C132 C133 C134 122.0(7) . . ?
C132 C133 H133 119.0 . . ?
C134 C133 H133 119.0 . . ?
C139 C134 C135 119.7(10) . . ?
C139 C134 C133 123.1(9) . . ?
C135 C134 C133 117.2(7) . . ?
C130 C135 C134 119.3(7) . . ?
C130 C135 C136 123.3(7) . . ?
C134 C135 C136 117.3(7) . . ?
C137 C136 C135 121.9(8) . . ?
C137 C136 H136 119.0 . . ?
C135 C136 H136 119.0 . . ?
C136 C137 C138 119.7(9) . . ?
C136 C137 H137 120.1 . . ?
C138 C137 H137 120.1 . . ?
C139 C138 C137 118.5(9) . . ?
C139 C138 H138 120.8 . . ?
C137 C138 H138 120.8 . . ?
C138 C139 C134 122.8(10) . . ?
C138 C139 H139 118.6 . . ?
C134 C139 H139 118.6 . . ?
C21 C20 C23 120.8(3) . . ?
C21 C20 C22 119.6(3) . . ?
C23 C20 C22 119.6(3) . . ?
C21 O21 Nd1 130.81(18) . . ?
O21 C21 C20 123.0(3) . . ?
O21 C21 C211 108.8(5) . . ?
C20 C21 C211 128.2(5) . . ?
O21 C21 C201 120.7(6) . . ?
C20 C21 C201 115.8(6) . . ?
O22 C22 C20 122.1(3) . . ?
O22 C22 C221 119.9(3) . . ?
C20 C22 C221 118.0(3) . . ?
C23 O23 Nd1 137.86(18) . . ?
O23 C23 C20 122.8(3) . . ?
O23 C23 C231 114.8(2) . . ?
C20 C23 C231 122.4(3) . . ?
C201 C200 C205 114.9(11) . . ?
C201 C200 H200 122.6 . . ?
C205 C200 H200 122.6 . . ?
C200 C201 C202 118.7(13) . . ?
C200 C201 C21 113.1(9) . . ?
C202 C201 C21 127.6(10) . . ?
C201 C202 C203 126.5(12) . . ?
C201 C202 H202 116.8 . . ?
C203 C202 H202 116.8 . . ?
C204 C203 C202 113.2(13) . . ?
C204 C203 H203 123.4 . . ?
C202 C203 H203 123.4 . . ?
C203 C204 C205 130.4(13) . . ?
C203 C204 C209 112.8(11) . . ?
C205 C204 C209 116.8(12) . . ?
C204 C205 C206 129.7(13) . . ?
C204 C205 C200 116.3(10) . . ?
C206 C205 C200 113.8(13) . . ?
C205 C206 C207 113.8(13) . . ?
C205 C206 H206 123.1 . . ?
C207 C206 H206 123.1 . . ?
C208 C207 C206 118.1(13) . . ?
C208 C207 H207 121.0 . . ?
C206 C207 H207 121.0 . . ?
C209 C208 C207 135.0(16) . . ?
C209 C208 H208 112.5 . . ?
C207 C208 H208 112.5 . . ?
C208 C209 C204 106.4(14) . . ?
C208 C209 H209 126.8 . . ?
C204 C209 H209 126.8 . . ?
C211 C210 C215 124.1(7) . . ?
C211 C210 H210 117.9 . . ?
C215 C210 H210 117.9 . . ?
C210 C211 C212 118.4(10) . . ?
C210 C211 C21 120.0(7) . . ?
C212 C211 C21 121.0(8) . . ?
C213 C212 C211 119.9(7) . . ?
C213 C212 H212 120.1 . . ?
C211 C212 H212 120.1 . . ?
C212 C213 C214 123.2(5) . . ?
C212 C213 H213 118.4 . . ?
C214 C213 H213 118.4 . . ?
C219 C214 C213 123.5(5) . . ?
C219 C214 C215 121.3(5) . . ?
C213 C214 C215 115.3(5) . . ?
C210 C215 C216 125.7(6) . . ?
C210 C215 C214 119.1(5) . . ?
C216 C215 C214 115.2(6) . . ?
C217 C216 C215 122.7(5) . . ?
C217 C216 H216 118.7 . . ?
C215 C216 H216 118.7 . . ?
C216 C217 C218 120.9(5) . . ?
C216 C217 H217 119.5 . . ?
C218 C217 H217 119.5 . . ?
C219 C218 C217 117.2(5) . . ?
C219 C218 H218 121.4 . . ?
C217 C218 H218 121.4 . . ?
C214 C219 C218 122.8(6) . . ?
C214 C219 H219 118.6 . . ?
C218 C219 H219 118.6 . . ?
C221 C220 C225 121.2(3) . . ?
C221 C220 H220 119.4 . . ?
C225 C220 H220 119.4 . . ?
C220 C221 C222 119.5(4) . . ?
C220 C221 C22 120.8(3) . . ?
C222 C221 C22 119.5(3) . . ?
C223 C222 C221 120.9(4) . . ?
C223 C222 H222 119.5 . . ?
C221 C222 H222 119.5 . . ?
C222 C223 C224 120.9(4) . . ?
C222 C223 H223 119.5 . . ?
C224 C223 H223 119.5 . . ?
C223 C224 C225 119.5(4) . . ?
C223 C224 C229 123.0(4) . . ?
C225 C224 C229 117.4(5) . . ?
C226 C225 C224 120.3(4) . . ?
C226 C225 C220 121.8(4) . . ?
C224 C225 C220 117.9(4) . . ?
C227 C226 C225 119.8(4) . . ?
C227 C226 H226 120.1 . . ?
C225 C226 H226 120.1 . . ?
C226 C227 C228 120.5(5) . . ?
C226 C227 H227 119.8 . . ?
C228 C227 H227 119.8 . . ?
C229 C228 C227 120.6(5) . . ?
C229 C228 H228 119.7 . . ?
C227 C228 H228 119.7 . . ?
C228 C229 C224 121.4(5) . . ?
C228 C229 H229 119.3 . . ?
C224 C229 H229 119.3 . . ?
C231 C230 C235 121.7(3) . . ?
C231 C230 H230 119.2 . . ?
C235 C230 H230 119.2 . . ?
C230 C231 C232 119.3(3) . . ?
C230 C231 C23 117.8(2) . . ?
C232 C231 C23 122.7(3) . . ?
C233 C232 C231 119.8(3) . . ?
C233 C232 H232 120.1 . . ?
C231 C232 H232 120.1 . . ?
C232 C233 C234 122.0(3) . . ?
C232 C233 H233 119.0 . . ?
C234 C233 H233 119.0 . . ?
C239 C234 C235 119.4(3) . . ?
C239 C234 C233 122.6(3) . . ?
C235 C234 C233 118.0(3) . . ?
C236 C235 C234 118.8(3) . . ?
C236 C235 C230 122.0(3) . . ?
C234 C235 C230 119.2(3) . . ?
C237 C236 C235 120.3(4) . . ?
C237 C236 H236 119.8 . . ?
C235 C236 H236 119.8 . . ?
C236 C237 C238 120.5(4) . . ?
C236 C237 H237 119.8 . . ?
C238 C237 H237 119.8 . . ?
C239 C238 C237 121.0(3) . . ?
C239 C238 H238 119.5 . . ?
C237 C238 H238 119.5 . . ?
C238 C239 C234 120.0(4) . . ?
C238 C239 H239 120.0 . . ?
C234 C239 H239 120.0 . . ?
C33 C30 C31 119.7(3) . . ?
C33 C30 C32 120.5(3) . . ?
C31 C30 C32 119.8(3) . . ?
C31 O31 Nd1 127.7(2) . . ?
O31 C31 C30 123.7(3) . . ?
O31 C31 C301 107.1(5) . . ?
C30 C31 C301 129.0(5) . . ?
O31 C31 C311 119.4(4) . . ?
C30 C31 C311 115.5(4) . . ?
O32 C32 C30 121.9(4) . . ?
O32 C32 C321 119.5(3) . . ?
C30 C32 C321 118.5(3) . . ?
C33 O33 Nd1 136.72(19) . . ?
O33 C33 C30 124.2(3) . . ?
O33 C33 C331 114.3(3) . . ?
C30 C33 C331 121.5(3) . . ?
C301 C300 C305 118.8(8) . . ?
C301 C300 H300 120.6 . . ?
C305 C300 H300 120.6 . . ?
C300 C301 C302 122.1(9) . . ?
C300 C301 C31 114.6(7) . . ?
C302 C301 C31 121.7(8) . . ?
C303 C302 C301 120.1(9) . . ?
C303 C302 H302 119.9 . . ?
C301 C302 H302 119.9 . . ?
C302 C303 C304 118.0(9) . . ?
C302 C303 H303 121.0 . . ?
C304 C303 H303 121.0 . . ?
C305 C304 C303 124.5(9) . . ?
C305 C304 C309 117.2(10) . . ?
C303 C304 C309 118.2(10) . . ?
C306 C305 C304 123.3(10) . . ?
C306 C305 C300 120.4(9) . . ?
C304 C305 C300 116.3(8) . . ?
C305 C306 C307 119.2(9) . . ?
C305 C306 H306 120.4 . . ?
C307 C306 H306 120.4 . . ?
C306 C307 C308 120.0(10) . . ?
C306 C307 H307 120.0 . . ?
C308 C307 H307 120.0 . . ?
C309 C308 C307 122.3(12) . . ?
C309 C308 H308 118.8 . . ?
C307 C308 H308 118.8 . . ?
C308 C309 C304 117.8(11) . . ?
C308 C309 H309 121.1 . . ?
C304 C309 H309 121.1 . . ?
C311 C310 C315 122.8(7) . . ?
C311 C310 H310 118.6 . . ?
C315 C310 H310 118.6 . . ?
C310 C311 C312 119.7(7) . . ?
C310 C311 C31 112.7(6) . . ?
C312 C311 C31 127.2(6) . . ?
C313 C312 C311 118.5(7) . . ?
C313 C312 H312 120.7 . . ?
C311 C312 H312 120.7 . . ?
C312 C313 C314 123.5(6) . . ?
C312 C313 H313 118.2 . . ?
C314 C313 H313 118.2 . . ?
C319 C314 C313 123.3(7) . . ?
C319 C314 C315 118.9(8) . . ?
C313 C314 C315 117.8(7) . . ?
C316 C315 C310 123.6(8) . . ?
C316 C315 C314 118.7(8) . . ?
C310 C315 C314 117.6(8) . . ?
C317 C316 C315 120.5(7) . . ?
C317 C316 H316 119.7 . . ?
C315 C316 H316 119.7 . . ?
C316 C317 C318 120.8(7) . . ?
C316 C317 H317 119.6 . . ?
C318 C317 H317 119.6 . . ?
C319 C318 C317 120.4(8) . . ?
C319 C318 H318 119.8 . . ?
C317 C318 H318 119.8 . . ?
C318 C319 C314 120.5(9) . . ?
C318 C319 H319 119.7 . . ?
C314 C319 H319 119.7 . . ?
C321 C320 C325 120.8(5) . . ?
C321 C320 H320 119.6 . . ?
C325 C320 H320 119.6 . . ?
C320 C321 C322 120.5(5) . . ?
C320 C321 C32 121.9(4) . . ?
C322 C321 C32 117.5(5) . . ?
C323 C322 C321 118.2(6) . . ?
C323 C322 H322 120.9 . . ?
C321 C322 H322 120.9 . . ?
C324 C323 C322 121.4(5) . . ?
C324 C323 H323 119.3 . . ?
C322 C323 H323 119.3 . . ?
C323 C324 C325 121.2(6) . . ?
C323 C324 C329 119.2(6) . . ?
C325 C324 C329 119.6(7) . . ?
C326 C325 C324 121.4(6) . . ?
C326 C325 C320 120.6(6) . . ?
C324 C325 C320 118.0(6) . . ?
C325 C326 C327 117.5(7) . . ?
C325 C326 H326 121.2 . . ?
C327 C326 H326 121.2 . . ?
C328 C327 C326 118.8(8) . . ?
C328 C327 H327 120.6 . . ?
C326 C327 H327 120.6 . . ?
C329 C328 C327 128.7(9) . . ?
C329 C328 H328 115.7 . . ?
C327 C328 H328 115.7 . . ?
C328 C329 C324 114.0(8) . . ?
C328 C329 H329 123.0 . . ?
C324 C329 H329 123.0 . . ?
C331 C330 C335 121.6(3) . . ?
C331 C330 H330 119.2 . . ?
C335 C330 H330 119.2 . . ?
C330 C331 C332 119.7(3) . . ?
C330 C331 C33 117.9(3) . . ?
C332 C331 C33 122.1(3) . . ?
C333 C332 C331 119.7(3) . . ?
C333 C332 H332 120.2 . . ?
C331 C332 H332 120.2 . . ?
C332 C333 C334 121.3(3) . . ?
C332 C333 H333 119.4 . . ?
C334 C333 H333 119.4 . . ?
C333 C334 C335 118.9(3) . . ?
C333 C334 C339 122.8(3) . . ?
C335 C334 C339 118.3(3) . . ?
C330 C335 C336 122.8(3) . . ?
C330 C335 C334 118.7(3) . . ?
C336 C335 C334 118.5(3) . . ?
C337 C336 C335 121.2(4) . . ?
C337 C336 H336 119.4 . . ?
C335 C336 H336 119.4 . . ?
C336 C337 C338 120.0(4) . . ?
C336 C337 H337 120.0 . . ?
C338 C337 H337 120.0 . . ?
C339 C338 C337 120.8(4) . . ?
C339 C338 H338 119.6 . . ?
C337 C338 H338 119.6 . . ?
C338 C339 C334 121.1(4) . . ?
C338 C339 H339 119.4 . . ?
C334 C339 H339 119.4 . . ?
O1 S1 C4 103.77(17) . . ?
O1 S1 C3 105.59(14) . . ?
C4 S1 C3 99.3(2) . . ?
S1 O1 Nd1 144.18(14) . . ?
S2 C1 H1A 109.5 . . ?
S2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 S2 C1 103.66(19) . . ?
O2 S2 C2 105.54(16) . . ?
C1 S2 C2 97.9(2) . . ?
S2 O2 Nd1 130.66(13) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 S3 C5 109.4(3) . . ?
O3 S3 C6 107.2(4) . . ?
C5 S3 C6 97.9(3) . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C41 O4 H4 109.5 . . ?
O4 C41 C42 120.7(9) . . ?
O4 C41 H41A 107.1 . . ?
C42 C41 H41A 107.1 . . ?
O4 C41 H41B 107.1 . . ?
C42 C41 H41B 107.1 . . ?
H41A C41 H41B 106.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 O5 H5 109.5 . . ?
O5 C51 C52 111.1(11) . . ?
O5 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
O5 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Nd1 O11 C11 C10 -42.2(4) . . . . ?
Nd1 O11 C11 C111 135.2(2) . . . . ?
C13 C10 C11 O11 20.3(4) . . . . ?
C12 C10 C11 O11 -155.6(3) . . . . ?
C13 C10 C11 C111 -156.9(3) . . . . ?
C12 C10 C11 C111 27.2(4) . . . . ?
C13 C10 C12 O12 -148.8(3) . . . . ?
C11 C10 C12 O12 27.0(4) . . . . ?
C13 C10 C12 C121 33.6(4) . . . . ?
C11 C10 C12 C121 -150.6(3) . . . . ?
Nd1 O13 C13 C10 -51.4(4) . . . . ?
Nd1 O13 C13 C131 134.7(4) . . . . ?
Nd1 O13 C13 C101 116.7(5) . . . . ?
C11 C10 C13 O13 25.0(5) . . . . ?
C12 C10 C13 O13 -159.3(3) . . . . ?
C11 C10 C13 C131 -162.5(4) . . . . ?
C12 C10 C13 C131 13.3(6) . . . . ?
C11 C10 C13 C101 -144.2(4) . . . . ?
C12 C10 C13 C101 31.6(5) . . . . ?
C115 C110 C111 C112 -0.5(5) . . . . ?
C115 C110 C111 C11 -173.6(3) . . . . ?
O11 C11 C111 C110 37.0(4) . . . . ?
C10 C11 C111 C110 -145.7(3) . . . . ?
O11 C11 C111 C112 -136.1(3) . . . . ?
C10 C11 C111 C112 41.2(4) . . . . ?
C110 C111 C112 C113 -2.3(4) . . . . ?
C11 C111 C112 C113 170.8(3) . . . . ?
C111 C112 C113 C114 2.8(5) . . . . ?
C112 C113 C114 C119 179.0(3) . . . . ?
C112 C113 C114 C115 -0.5(5) . . . . ?
C111 C110 C115 C116 -177.5(3) . . . . ?
C111 C110 C115 C114 2.7(5) . . . . ?
C113 C114 C115 C116 178.0(3) . . . . ?
C119 C114 C115 C116 -1.5(5) . . . . ?
C113 C114 C115 C110 -2.2(5) . . . . ?
C119 C114 C115 C110 178.3(3) . . . . ?
C110 C115 C116 C117 -179.0(4) . . . . ?
C114 C115 C116 C117 0.8(6) . . . . ?
C115 C116 C117 C118 0.3(6) . . . . ?
C116 C117 C118 C119 -0.7(6) . . . . ?
C117 C118 C119 C114 -0.2(6) . . . . ?
C113 C114 C119 C118 -178.3(3) . . . . ?
C115 C114 C119 C118 1.2(5) . . . . ?
C125 C120 C121 C122 -2.2(5) . . . . ?
C125 C120 C121 C12 172.1(3) . . . . ?
O12 C12 C121 C120 -140.3(3) . . . . ?
C10 C12 C121 C120 37.4(4) . . . . ?
O12 C12 C121 C122 34.1(4) . . . . ?
C10 C12 C121 C122 -148.2(3) . . . . ?
C120 C121 C122 C123 0.9(5) . . . . ?
C12 C121 C122 C123 -173.7(3) . . . . ?
C121 C122 C123 C124 1.6(6) . . . . ?
C122 C123 C124 C125 -2.7(6) . . . . ?
C122 C123 C124 C129 175.9(4) . . . . ?
C121 C120 C125 C126 -177.1(3) . . . . ?
C121 C120 C125 C124 1.1(5) . . . . ?
C123 C124 C125 C126 179.6(4) . . . . ?
C129 C124 C125 C126 0.9(5) . . . . ?
C123 C124 C125 C120 1.4(5) . . . . ?
C129 C124 C125 C120 -177.4(3) . . . . ?
C120 C125 C126 C127 175.7(3) . . . . ?
C124 C125 C126 C127 -2.5(6) . . . . ?
C125 C126 C127 C128 1.5(6) . . . . ?
C126 C127 C128 C129 1.1(7) . . . . ?
C127 C128 C129 C124 -2.7(8) . . . . ?
C123 C124 C129 C128 -177.0(5) . . . . ?
C125 C124 C129 C128 1.6(7) . . . . ?
C105 C100 C101 C102 -2.1(12) . . . . ?
C105 C100 C101 C13 -178.6(7) . . . . ?
O13 C13 C101 C100 39.5(8) . . . . ?
C10 C13 C101 C100 -151.3(6) . . . . ?
O13 C13 C101 C102 -136.7(6) . . . . ?
C10 C13 C101 C102 32.5(8) . . . . ?
C100 C101 C102 C103 3.4(11) . . . . ?
C13 C101 C102 C103 179.5(6) . . . . ?
C101 C102 C103 C104 -1.7(11) . . . . ?
C102 C103 C104 C105 -1.4(13) . . . . ?
C102 C103 C104 C109 178.7(8) . . . . ?
C103 C104 C105 C106 -176.8(10) . . . . ?
C109 C104 C105 C106 3.0(15) . . . . ?
C103 C104 C105 C100 2.6(15) . . . . ?
C109 C104 C105 C100 -177.5(9) . . . . ?
C101 C100 C105 C104 -0.8(13) . . . . ?
C101 C100 C105 C106 178.6(10) . . . . ?
C104 C105 C106 C107 0.2(18) . . . . ?
C100 C105 C106 C107 -179.2(12) . . . . ?
C105 C106 C107 C108 -5(2) . . . . ?
C106 C107 C108 C109 6(3) . . . . ?
C107 C108 C109 C104 -2(2) . . . . ?
C103 C104 C109 C108 177.7(12) . . . . ?
C105 C104 C109 C108 -2.1(16) . . . . ?
C135 C130 C131 C132 0.5(11) . . . . ?
C135 C130 C131 C13 174.9(5) . . . . ?
O13 C13 C131 C130 -139.2(5) . . . . ?
C10 C13 C131 C130 47.4(8) . . . . ?
O13 C13 C131 C132 34.9(8) . . . . ?
C10 C13 C131 C132 -138.6(6) . . . . ?
C130 C131 C132 C133 -0.8(11) . . . . ?
C13 C131 C132 C133 -174.5(7) . . . . ?
C131 C132 C133 C134 1.0(12) . . . . ?
C132 C133 C134 C139 177.2(9) . . . . ?
C132 C133 C134 C135 -1.0(12) . . . . ?
C131 C130 C135 C134 -0.5(11) . . . . ?
C131 C130 C135 C136 -178.1(7) . . . . ?
C139 C134 C135 C130 -177.6(8) . . . . ?
C133 C134 C135 C130 0.8(11) . . . . ?
C139 C134 C135 C136 0.2(12) . . . . ?
C133 C134 C135 C136 178.5(7) . . . . ?
C130 C135 C136 C137 178.5(7) . . . . ?
C134 C135 C136 C137 0.9(11) . . . . ?
C135 C136 C137 C138 -1.5(12) . . . . ?
C136 C137 C138 C139 1.0(14) . . . . ?
C137 C138 C139 C134 0.0(15) . . . . ?
C135 C134 C139 C138 -0.6(15) . . . . ?
C133 C134 C139 C138 -178.9(9) . . . . ?
Nd1 O21 C21 C20 -49.4(4) . . . . ?
Nd1 O21 C21 C211 132.9(5) . . . . ?
Nd1 O21 C21 C201 122.0(6) . . . . ?
C23 C20 C21 O21 13.6(4) . . . . ?
C22 C20 C21 O21 -165.2(3) . . . . ?
C23 C20 C21 C211 -169.1(6) . . . . ?
C22 C20 C21 C211 12.1(7) . . . . ?
C23 C20 C21 C201 -158.1(6) . . . . ?
C22 C20 C21 C201 23.1(7) . . . . ?
C21 C20 C22 O22 49.9(4) . . . . ?
C23 C20 C22 O22 -128.9(3) . . . . ?
C21 C20 C22 C221 -128.3(3) . . . . ?
C23 C20 C22 C221 52.9(4) . . . . ?
Nd1 O23 C23 C20 -16.4(4) . . . . ?
Nd1 O23 C23 C231 160.87(19) . . . . ?
C21 C20 C23 O23 18.1(4) . . . . ?
C22 C20 C23 O23 -163.1(3) . . . . ?
C21 C20 C23 C231 -158.9(3) . . . . ?
C22 C20 C23 C231 19.8(4) . . . . ?
C205 C200 C201 C202 -1.8(17) . . . . ?
C205 C200 C201 C21 -173.1(8) . . . . ?
O21 C21 C201 C200 32.7(13) . . . . ?
C20 C21 C201 C200 -155.3(9) . . . . ?
O21 C21 C201 C202 -137.7(12) . . . . ?
C20 C21 C201 C202 34.2(16) . . . . ?
C200 C201 C202 C203 0(2) . . . . ?
C21 C201 C202 C203 169.8(10) . . . . ?
C201 C202 C203 C204 1.6(16) . . . . ?
C202 C203 C204 C205 -1.0(16) . . . . ?
C202 C203 C204 C209 178.3(7) . . . . ?
C203 C204 C205 C206 -176.0(11) . . . . ?
C209 C204 C205 C206 4.8(16) . . . . ?
C203 C204 C205 C200 -0.9(16) . . . . ?
C209 C204 C205 C200 179.8(7) . . . . ?
C201 C200 C205 C204 2.3(14) . . . . ?
C201 C200 C205 C206 178.2(11) . . . . ?
C204 C205 C206 C207 -5.3(17) . . . . ?
C200 C205 C206 C207 179.5(9) . . . . ?
C205 C206 C207 C208 3.4(16) . . . . ?
C206 C207 C208 C209 -2(2) . . . . ?
C207 C208 C209 C204 1.0(18) . . . . ?
C203 C204 C209 C208 178.6(10) . . . . ?
C205 C204 C209 C208 -2.1(12) . . . . ?
C215 C210 C211 C212 1.3(17) . . . . ?
C215 C210 C211 C21 172.5(8) . . . . ?
O21 C21 C211 C210 -139.6(10) . . . . ?
C20 C21 C211 C210 42.8(14) . . . . ?
O21 C21 C211 C212 31.4(12) . . . . ?
C20 C21 C211 C212 -146.2(8) . . . . ?
C210 C211 C212 C213 -0.6(16) . . . . ?
C21 C211 C212 C213 -171.8(8) . . . . ?
C211 C212 C213 C214 0.2(13) . . . . ?
C212 C213 C214 C219 -180.0(7) . . . . ?
C212 C213 C214 C215 -0.4(10) . . . . ?
C211 C210 C215 C216 -179.8(9) . . . . ?
C211 C210 C215 C214 -1.4(13) . . . . ?
C219 C214 C215 C210 -179.5(7) . . . . ?
C213 C214 C215 C210 0.9(10) . . . . ?
C219 C214 C215 C216 -0.9(9) . . . . ?
C213 C214 C215 C216 179.5(5) . . . . ?
C210 C215 C216 C217 179.3(6) . . . . ?
C214 C215 C216 C217 0.8(8) . . . . ?
C215 C216 C217 C218 -0.1(8) . . . . ?
C216 C217 C218 C219 -0.5(8) . . . . ?
C213 C214 C219 C218 179.9(6) . . . . ?
C215 C214 C219 C218 0.3(11) . . . . ?
C217 C218 C219 C214 0.4(10) . . . . ?
C225 C220 C221 C222 -2.3(5) . . . . ?
C225 C220 C221 C22 172.2(3) . . . . ?
O22 C22 C221 C220 -150.0(3) . . . . ?
C20 C22 C221 C220 28.3(4) . . . . ?
O22 C22 C221 C222 24.5(5) . . . . ?
C20 C22 C221 C222 -157.2(3) . . . . ?
C220 C221 C222 C223 0.7(5) . . . . ?
C22 C221 C222 C223 -173.9(3) . . . . ?
C221 C222 C223 C224 1.9(6) . . . . ?
C222 C223 C224 C225 -2.9(6) . . . . ?
C222 C223 C224 C229 175.7(4) . . . . ?
C223 C224 C225 C226 179.0(4) . . . . ?
C229 C224 C225 C226 0.4(5) . . . . ?
C223 C224 C225 C220 1.3(5) . . . . ?
C229 C224 C225 C220 -177.4(4) . . . . ?
C221 C220 C225 C226 -176.5(3) . . . . ?
C221 C220 C225 C224 1.3(5) . . . . ?
C224 C225 C226 C227 -0.8(6) . . . . ?
C220 C225 C226 C227 176.8(4) . . . . ?
C225 C226 C227 C228 0.7(6) . . . . ?
C226 C227 C228 C229 -0.1(7) . . . . ?
C227 C228 C229 C224 -0.3(8) . . . . ?
C223 C224 C229 C228 -178.4(5) . . . . ?
C225 C224 C229 C228 0.2(7) . . . . ?
C235 C230 C231 C232 0.8(4) . . . . ?
C235 C230 C231 C23 -174.3(3) . . . . ?
O23 C23 C231 C230 21.4(4) . . . . ?
C20 C23 C231 C230 -161.3(3) . . . . ?
O23 C23 C231 C232 -153.6(3) . . . . ?
C20 C23 C231 C232 23.8(4) . . . . ?
C230 C231 C232 C233 0.7(5) . . . . ?
C23 C231 C232 C233 175.5(3) . . . . ?
C231 C232 C233 C234 -1.5(5) . . . . ?
C232 C233 C234 C239 -177.4(3) . . . . ?
C232 C233 C234 C235 0.9(5) . . . . ?
C239 C234 C235 C236 0.5(5) . . . . ?
C233 C234 C235 C236 -177.8(3) . . . . ?
C239 C234 C235 C230 178.8(3) . . . . ?
C233 C234 C235 C230 0.5(5) . . . . ?
C231 C230 C235 C236 176.9(3) . . . . ?
C231 C230 C235 C234 -1.4(5) . . . . ?
C234 C235 C236 C237 0.2(5) . . . . ?
C230 C235 C236 C237 -178.0(4) . . . . ?
C235 C236 C237 C238 0.3(6) . . . . ?
C236 C237 C238 C239 -1.6(7) . . . . ?
C237 C238 C239 C234 2.4(7) . . . . ?
C235 C234 C239 C238 -1.9(5) . . . . ?
C233 C234 C239 C238 176.4(4) . . . . ?
Nd1 O31 C31 C30 -51.3(5) . . . . ?
Nd1 O31 C31 C301 132.7(4) . . . . ?
Nd1 O31 C31 C311 114.4(4) . . . . ?
C33 C30 C31 O31 9.3(5) . . . . ?
C32 C30 C31 O31 -168.9(3) . . . . ?
C33 C30 C31 C301 -175.6(6) . . . . ?
C32 C30 C31 C301 6.2(7) . . . . ?
C33 C30 C31 C311 -156.9(4) . . . . ?
C32 C30 C31 C311 24.9(6) . . . . ?
C33 C30 C32 O32 -132.1(4) . . . . ?
C31 C30 C32 O32 46.1(5) . . . . ?
C33 C30 C32 C321 51.0(5) . . . . ?
C31 C30 C32 C321 -130.8(4) . . . . ?
Nd1 O33 C33 C30 11.6(5) . . . . ?
Nd1 O33 C33 C331 -168.9(2) . . . . ?
C31 C30 C33 O33 11.6(5) . . . . ?
C32 C30 C33 O33 -170.3(3) . . . . ?
C31 C30 C33 C331 -167.9(3) . . . . ?
C32 C30 C33 C331 10.3(5) . . . . ?
C305 C300 C301 C302 -2.2(12) . . . . ?
C305 C300 C301 C31 163.6(6) . . . . ?
O31 C31 C301 C300 -132.7(7) . . . . ?
C30 C31 C301 C300 51.5(10) . . . . ?
O31 C31 C301 C302 33.1(9) . . . . ?
C30 C31 C301 C302 -142.6(7) . . . . ?
C300 C301 C302 C303 1.2(12) . . . . ?
C31 C301 C302 C303 -163.6(7) . . . . ?
C301 C302 C303 C304 1.2(12) . . . . ?
C302 C303 C304 C305 -2.7(14) . . . . ?
C302 C303 C304 C309 175.1(8) . . . . ?
C303 C304 C305 C306 -179.5(9) . . . . ?
C309 C304 C305 C306 2.7(14) . . . . ?
C303 C304 C305 C300 1.7(14) . . . . ?
C309 C304 C305 C300 -176.1(8) . . . . ?
C301 C300 C305 C306 -178.1(7) . . . . ?
C301 C300 C305 C304 0.7(11) . . . . ?
C304 C305 C306 C307 -0.4(13) . . . . ?
C300 C305 C306 C307 178.3(7) . . . . ?
C305 C306 C307 C308 -1.1(13) . . . . ?
C306 C307 C308 C309 0.2(16) . . . . ?
C307 C308 C309 C304 2.0(16) . . . . ?
C305 C304 C309 C308 -3.4(15) . . . . ?
C303 C304 C309 C308 178.7(10) . . . . ?
C315 C310 C311 C312 3.1(12) . . . . ?
C315 C310 C311 C31 -170.2(7) . . . . ?
O31 C31 C311 C310 38.3(8) . . . . ?
C30 C31 C311 C310 -154.9(5) . . . . ?
O31 C31 C311 C312 -134.5(7) . . . . ?
C30 C31 C311 C312 32.3(9) . . . . ?
C310 C311 C312 C313 -2.0(11) . . . . ?
C31 C311 C312 C313 170.3(7) . . . . ?
C311 C312 C313 C314 0.1(11) . . . . ?
C312 C313 C314 C319 -179.0(8) . . . . ?
C312 C313 C314 C315 0.8(11) . . . . ?
C311 C310 C315 C316 179.7(8) . . . . ?
C311 C310 C315 C314 -2.2(12) . . . . ?
C319 C314 C315 C316 -1.7(12) . . . . ?
C313 C314 C315 C316 178.5(7) . . . . ?
C319 C314 C315 C310 180.0(8) . . . . ?
C313 C314 C315 C310 0.2(12) . . . . ?
C310 C315 C316 C317 -178.4(8) . . . . ?
C314 C315 C316 C317 3.4(12) . . . . ?
C315 C316 C317 C318 -3.5(12) . . . . ?
C316 C317 C318 C319 1.8(14) . . . . ?
C317 C318 C319 C314 -0.1(15) . . . . ?
C313 C314 C319 C318 179.9(8) . . . . ?
C315 C314 C319 C318 0.1(13) . . . . ?
C325 C320 C321 C322 -0.1(6) . . . . ?
C325 C320 C321 C32 176.6(4) . . . . ?
O32 C32 C321 C320 -148.4(4) . . . . ?
C30 C32 C321 C320 28.6(5) . . . . ?
O32 C32 C321 C322 28.4(5) . . . . ?
C30 C32 C321 C322 -154.6(4) . . . . ?
C320 C321 C322 C323 -0.8(7) . . . . ?
C32 C321 C322 C323 -177.8(4) . . . . ?
C321 C322 C323 C324 1.3(8) . . . . ?
C322 C323 C324 C325 -0.8(9) . . . . ?
C322 C323 C324 C329 179.1(5) . . . . ?
C323 C324 C325 C326 179.2(5) . . . . ?
C329 C324 C325 C326 -0.7(7) . . . . ?
C323 C324 C325 C320 -0.2(7) . . . . ?
C329 C324 C325 C320 179.9(4) . . . . ?
C321 C320 C325 C326 -178.7(4) . . . . ?
C321 C320 C325 C324 0.7(6) . . . . ?
C324 C325 C326 C327 -0.8(7) . . . . ?
C320 C325 C326 C327 178.6(4) . . . . ?
C325 C326 C327 C328 0.9(8) . . . . ?
C326 C327 C328 C329 0.8(11) . . . . ?
C327 C328 C329 C324 -2.3(11) . . . . ?
C323 C324 C329 C328 -177.7(6) . . . . ?
C325 C324 C329 C328 2.2(8) . . . . ?
C335 C330 C331 C332 0.2(5) . . . . ?
C335 C330 C331 C33 -173.2(3) . . . . ?
O33 C33 C331 C330 41.0(4) . . . . ?
C30 C33 C331 C330 -139.5(3) . . . . ?
O33 C33 C331 C332 -132.2(3) . . . . ?
C30 C33 C331 C332 47.3(4) . . . . ?
C330 C331 C332 C333 -2.6(5) . . . . ?
C33 C331 C332 C333 170.5(3) . . . . ?
C331 C332 C333 C334 2.3(5) . . . . ?
C332 C333 C334 C335 0.4(5) . . . . ?
C332 C333 C334 C339 -179.3(4) . . . . ?
C331 C330 C335 C336 179.6(3) . . . . ?
C331 C330 C335 C334 2.5(5) . . . . ?
C333 C334 C335 C330 -2.7(5) . . . . ?
C339 C334 C335 C330 177.0(3) . . . . ?
C333 C334 C335 C336 180.0(3) . . . . ?
C339 C334 C335 C336 -0.3(5) . . . . ?
C330 C335 C336 C337 -178.2(4) . . . . ?
C334 C335 C336 C337 -1.0(6) . . . . ?
C335 C336 C337 C338 1.2(6) . . . . ?
C336 C337 C338 C339 -0.1(7) . . . . ?
C337 C338 C339 C334 -1.2(7) . . . . ?
C333 C334 C339 C338 -178.9(4) . . . . ?
C335 C334 C339 C338 1.4(6) . . . . ?
C4 S1 O1 Nd1 -127.7(3) . . . . ?
C3 S1 O1 Nd1 -23.8(3) . . . . ?
C1 S2 O2 Nd1 179.8(2) . . . . ?
C2 S2 O2 Nd1 77.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1B O22 0.98 2.48 3.014(5) 114.1 1_655 yes
C4 H4B O32 0.98 2.61 3.170(5) 116.3 2_676 yes
C5^a H5C^a O33 0.98 2.61 3.511(7) 153.6 1_455 yes

_refine_diff_density_max         1.146
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_mxm324lc
_database_code_depnum_ccdc_archive 'CCDC 1876762'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

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

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C106 H75 O11 S2 Sm), C2 H6 O S, 1.5(C2 H6 O, H2 O)'
_chemical_formula_sum            'C217 H168 O26 S5 Sm2'
_chemical_formula_weight         3652.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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                   13.2079(4)
_cell_length_b                   17.3573(5)
_cell_length_c                   20.7486(6)
_cell_angle_alpha                89.751(2)
_cell_angle_beta                 75.806(3)
_cell_angle_gamma                85.757(2)
_cell_volume                     4598.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29500
_cell_measurement_theta_min      2.179
_cell_measurement_theta_max      30.355
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305423
_diffrn_orient_matrix_UB_12      0.0071417
_diffrn_orient_matrix_UB_13      0.0329367
_diffrn_orient_matrix_UB_21      0.0110130
_diffrn_orient_matrix_UB_22      0.0394286
_diffrn_orient_matrix_UB_23      -0.0027620
_diffrn_orient_matrix_UB_31      -0.0450761
_diffrn_orient_matrix_UB_32      0.0085912
_diffrn_orient_matrix_UB_33      -0.0123092

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    0.759
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95581
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            96497
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         32.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             30304
_reflns_number_gt                23713
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_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)+(0.0540P)²+5.4500P] 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         30304
_refine_ls_number_parameters     1446
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.003
_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
Sm1 Sm 0.48405(2) 0.74584(2) 0.35869(2) 0.02338(4) Uani 1 1 d . . . . .
C10 C 0.4656(2) 0.52569(16) 0.33545(14) 0.0295(6) Uani 1 1 d . . . . .
O11 O 0.37289(16) 0.63902(11) 0.38952(11) 0.0329(4) Uani 1 1 d . . . . .
C11 C 0.3912(2) 0.56702(16) 0.38908(14) 0.0275(5) Uani 1 1 d . . . . .
O12 O 0.3694(2) 0.41489(13) 0.34015(12) 0.0444(6) Uani 1 1 d . . . . .
C12 C 0.4547(3) 0.44363(17) 0.32419(14) 0.0346(7) Uani 1 1 d . . . . .
O13 O 0.57454(16) 0.62929(12) 0.30936(10) 0.0315(4) Uani 1 1 d . . . . .
C13 C 0.5434(3) 0.56707(17) 0.29274(14) 0.0333(6) Uani 1 1 d . . . . .
C110 C 0.2339(2) 0.55066(17) 0.48074(15) 0.0316(6) Uani 1 1 d . . . . .
H110 H 0.197572 0.589853 0.461177 0.038 Uiso 1 1 calc R U . . .
C111 C 0.3352(2) 0.52647(16) 0.44930(14) 0.0274(5) Uani 1 1 d . . . . .
C112 C 0.3903(2) 0.46829(16) 0.47904(14) 0.0290(5) Uani 1 1 d . . . . .
H112 H 0.459640 0.450145 0.456778 0.035 Uiso 1 1 calc R U . . .
C113 C 0.3444(2) 0.43855(17) 0.53906(15) 0.0316(6) Uani 1 1 d . . . . .
H113 H 0.383081 0.401253 0.558948 0.038 Uiso 1 1 calc R U . . .
C114 C 0.2397(2) 0.46248(17) 0.57225(15) 0.0324(6) Uani 1 1 d . . . . .
C115 C 0.1825(2) 0.51853(18) 0.54160(16) 0.0343(6) Uani 1 1 d . . . . .
C116 C 0.0767(3) 0.5404(2) 0.57399(18) 0.0432(8) Uani 1 1 d . . . . .
H116 H 0.037724 0.577551 0.554155 0.052 Uiso 1 1 calc R U . . .
C117 C 0.0300(3) 0.5088(2) 0.63339(19) 0.0486(9) Uani 1 1 d . . . . .
H117 H -0.041091 0.523787 0.654340 0.058 Uiso 1 1 calc R U . . .
C118 C 0.0876(3) 0.4538(2) 0.66368(17) 0.0446(8) Uani 1 1 d . . . . .
H118 H 0.054743 0.432266 0.705012 0.054 Uiso 1 1 calc R U . . .
C119 C 0.1899(3) 0.43135(19) 0.63416(16) 0.0382(7) Uani 1 1 d . . . . .
H119 H 0.227686 0.394726 0.655255 0.046 Uiso 1 1 calc R U . . .
C120 C 0.6437(3) 0.39884(17) 0.31103(14) 0.0351(7) Uani 1 1 d . . . . .
H120 H 0.650766 0.442058 0.337088 0.042 Uiso 1 1 calc R U . . .
C121 C 0.5507(3) 0.39108(17) 0.29529(14) 0.0365(7) Uani 1 1 d . . . . .
C122 C 0.5403(4) 0.32762(19) 0.25483(16) 0.0482(9) Uani 1 1 d . . . . .
H122 H 0.475811 0.322266 0.243399 0.058 Uiso 1 1 calc R U . . .
C123 C 0.6227(4) 0.2744(2) 0.23237(18) 0.0587(12) Uani 1 1 d . . . . .
H123 H 0.615213 0.233013 0.204512 0.070 Uiso 1 1 calc R U . . .
C124 C 0.7188(4) 0.2796(2) 0.24969(17) 0.0527(10) Uani 1 1 d . . . . .
C125 C 0.7304(3) 0.34354(19) 0.28924(16) 0.0429(8) Uani 1 1 d . . . . .
C126 C 0.8252(3) 0.3493(2) 0.3078(2) 0.0511(9) Uani 1 1 d . . . . .
H126 H 0.833528 0.392728 0.333242 0.061 Uiso 1 1 calc R U . . .
C127 C 0.9067(3) 0.2924(3) 0.2895(2) 0.0654(12) Uani 1 1 d . . . . .
H127 H 0.970224 0.296533 0.302568 0.078 Uiso 1 1 calc R U . . .
C128 C 0.8948(4) 0.2291(3) 0.2518(3) 0.0767(15) Uani 1 1 d . . . . .
H128 H 0.949994 0.189556 0.240264 0.092 Uiso 1 1 calc R U . . .
C129 C 0.8058(5) 0.2228(3) 0.2313(2) 0.0750(15) Uani 1 1 d . . . . .
H129 H 0.800938 0.179940 0.204141 0.090 Uiso 1 1 calc R U . . .
C100 C 0.6692(6) 0.5446(4) 0.1858(3) 0.0380(14) Uani 0.5 1 d . U P A 2
H100 H 0.717552 0.567237 0.205823 0.046 Uiso 0.5 1 calc R U P A 2
C101 C 0.5695(6) 0.5378(4) 0.2210(4) 0.0266(14) Uani 0.5 1 d . U P A 2
C102 C 0.4957(6) 0.5070(4) 0.1900(3) 0.0350(13) Uani 0.5 1 d . U P A 2
H102 H 0.425128 0.504237 0.214514 0.042 Uiso 0.5 1 calc R U P A 2
C103 C 0.5255(7) 0.4814(4) 0.1256(3) 0.0442(16) Uani 0.5 1 d . U P A 2
H103 H 0.475724 0.460695 0.105655 0.053 Uiso 0.5 1 calc R U P A 2
C104 C 0.6268(8) 0.4853(5) 0.0895(4) 0.043(2) Uani 0.5 1 d . U P A 2
C105 C 0.7022(9) 0.5168(7) 0.1166(5) 0.049(2) Uani 0.5 1 d . U P A 2
C106 C 0.8036(8) 0.5236(7) 0.0791(5) 0.074(3) Uani 0.5 1 d . U P A 2
H106 H 0.854757 0.545574 0.097046 0.089 Uiso 0.5 1 calc R U P A 2
C107 C 0.8259(11) 0.4973(9) 0.0153(6) 0.092(4) Uani 0.5 1 d . U P A 2
H107 H 0.894321 0.502695 -0.011610 0.110 Uiso 0.5 1 calc R U P A 2
C108 C 0.7570(10) 0.4637(9) -0.0129(6) 0.071(3) Uani 0.5 1 d . U P A 2
H108 H 0.779404 0.444626 -0.057330 0.085 Uiso 0.5 1 calc R U P A 2
C109 C 0.6598(9) 0.4574(6) 0.0207(5) 0.060(2) Uani 0.5 1 d . U P A 2
H109 H 0.611619 0.434845 0.000538 0.072 Uiso 0.5 1 calc R U P A 2
C130 C 0.5562(5) 0.5154(3) 0.1827(3) 0.0246(10) Uani 0.5 1 d . U P A 1
H130 H 0.483592 0.509095 0.199162 0.029 Uiso 0.5 1 calc R U P A 1
C131 C 0.6113(6) 0.5421(4) 0.2248(4) 0.0253(14) Uani 0.5 1 d . U P A 1
C132 C 0.7188(5) 0.5525(4) 0.2016(3) 0.0353(13) Uani 0.5 1 d . U P A 1
H132 H 0.756633 0.572319 0.230518 0.042 Uiso 0.5 1 calc R U P A 1
C133 C 0.7684(5) 0.5336(4) 0.1368(3) 0.0429(15) Uani 0.5 1 d . U P A 1
H133 H 0.841459 0.538873 0.121894 0.052 Uiso 0.5 1 calc R U P A 1
C134 C 0.7135(9) 0.5062(6) 0.0907(4) 0.043(2) Uani 0.5 1 d . U P A 1
C135 C 0.6048(6) 0.4967(4) 0.1153(4) 0.0300(14) Uani 0.5 1 d . U P A 1
C136 C 0.5503(6) 0.4700(4) 0.0709(3) 0.0382(14) Uani 0.5 1 d . U P A 1
H136 H 0.477659 0.463406 0.086283 0.046 Uiso 0.5 1 calc R U P A 1
C137 C 0.5996(8) 0.4531(4) 0.0053(3) 0.0500(18) Uani 0.5 1 d . U P A 1
H137 H 0.561088 0.434754 -0.023825 0.060 Uiso 0.5 1 calc R U P A 1
C138 C 0.7054(10) 0.4630(6) -0.0180(5) 0.055(2) Uani 0.5 1 d . U P A 1
H138 H 0.739791 0.451463 -0.063176 0.067 Uiso 0.5 1 calc R U P A 1
C139 C 0.7588(8) 0.4888(6) 0.0236(5) 0.055(2) Uani 0.5 1 d . U P A 1
H139 H 0.831130 0.495732 0.006715 0.067 Uiso 0.5 1 calc R U P A 1
C20 C 0.2424(2) 0.75154(17) 0.28805(14) 0.0296(6) Uani 1 1 d . . . . .
O21 O 0.31005(15) 0.79924(11) 0.37423(9) 0.0274(4) Uani 1 1 d . . . . .
C21 C 0.2341(2) 0.77565(16) 0.35474(14) 0.0279(5) Uani 1 1 d . . . . .
O22 O 0.07371(17) 0.79409(14) 0.27366(12) 0.0415(5) Uani 1 1 d . . . . .
C22 C 0.1452(2) 0.74317(19) 0.26492(15) 0.0352(6) Uani 1 1 d . . . . .
O23 O 0.42639(15) 0.72668(12) 0.26129(9) 0.0291(4) Uani 1 1 d . . . . .
C23 C 0.3433(2) 0.73759(16) 0.24277(13) 0.0266(5) Uani 1 1 d . . . . .
C200 C 0.1054(9) 0.8023(7) 0.4582(5) 0.028(2) Uani 0.311(5) 1 d . U P B 2
H200 H 0.146588 0.844674 0.459503 0.034 Uiso 0.311(5) 1 calc R U P B 2
C201 C 0.1290(15) 0.7553(9) 0.4045(9) 0.025(3) Uani 0.311(5) 1 d . U P B 2
C202 C 0.0722(8) 0.6932(7) 0.4003(5) 0.026(2) Uani 0.311(5) 1 d . U P B 2
H202 H 0.090126 0.661130 0.361572 0.031 Uiso 0.311(5) 1 calc R U P B 2
C203 C -0.0115(7) 0.6772(7) 0.4526(5) 0.032(2) Uani 0.311(5) 1 d . U P B 2
H203 H -0.049726 0.633372 0.450630 0.039 Uiso 0.311(5) 1 calc R U P B 2
C204 C -0.0392(8) 0.7277(7) 0.5091(6) 0.031(2) Uani 0.311(5) 1 d . U P B 2
C205 C 0.0192(10) 0.7899(7) 0.5138(5) 0.029(2) Uani 0.311(5) 1 d . U P B 2
C206 C -0.0080(8) 0.8366(6) 0.5717(5) 0.039(2) Uani 0.311(5) 1 d . U P B 2
H206 H 0.032251 0.878629 0.575805 0.047 Uiso 0.311(5) 1 calc R U P B 2
C207 C -0.0929(10) 0.8215(7) 0.6225(6) 0.049(3) Uani 0.311(5) 1 d . U P B 2
H207 H -0.112460 0.854523 0.660614 0.059 Uiso 0.311(5) 1 calc R U P B 2
C208 C -0.1503(10) 0.7584(8) 0.6187(7) 0.048(3) Uani 0.311(5) 1 d . U P B 2
H208 H -0.206829 0.748270 0.655216 0.057 Uiso 0.311(5) 1 calc R U P B 2
C209 C -0.1279(9) 0.7105(7) 0.5641(6) 0.042(3) Uani 0.311(5) 1 d . U P B 2
H209 H -0.168100 0.667891 0.561868 0.051 Uiso 0.311(5) 1 calc R U P B 2
C210 C 0.0698(4) 0.7204(3) 0.4202(3) 0.0278(10) Uani 0.689(5) 1 d . U P B 1
H210 H 0.078649 0.681853 0.386460 0.033 Uiso 0.689(5) 1 calc R U P B 1
C211 C 0.1376(7) 0.7781(4) 0.4111(4) 0.0247(13) Uani 0.689(5) 1 d . U P B 1
C212 C 0.1227(4) 0.8347(3) 0.4628(3) 0.0314(10) Uani 0.689(5) 1 d . U P B 1
H212 H 0.169703 0.874417 0.457983 0.038 Uiso 0.689(5) 1 calc R U P B 1
C213 C 0.0429(4) 0.8336(3) 0.5190(2) 0.0368(11) Uani 0.689(5) 1 d . U P B 1
H213 H 0.034696 0.872739 0.552200 0.044 Uiso 0.689(5) 1 calc R U P B 1
C214 C -0.0273(4) 0.7747(3) 0.5280(3) 0.0320(10) Uani 0.689(5) 1 d . U P B 1
C215 C -0.0135(4) 0.7165(3) 0.4784(3) 0.0288(10) Uani 0.689(5) 1 d . U P B 1
C216 C -0.0828(3) 0.6569(3) 0.4885(2) 0.0336(10) Uani 0.689(5) 1 d . U P B 1
H216 H -0.074143 0.617370 0.455657 0.040 Uiso 0.689(5) 1 calc R U P B 1
C217 C -0.1626(3) 0.6553(3) 0.5453(2) 0.0378(11) Uani 0.689(5) 1 d . U P B 1
H217 H -0.208684 0.614901 0.551204 0.045 Uiso 0.689(5) 1 calc R U P B 1
C218 C -0.1764(4) 0.7133(4) 0.5947(3) 0.0431(12) Uani 0.689(5) 1 d . U P B 1
H218 H -0.231734 0.711858 0.633717 0.052 Uiso 0.689(5) 1 calc R U P B 1
C219 C -0.1104(4) 0.7717(3) 0.5868(3) 0.0410(12) Uani 0.689(5) 1 d . U P B 1
H219 H -0.119785 0.810331 0.620425 0.049 Uiso 0.689(5) 1 calc R U P B 1
C220 C 0.1856(2) 0.6012(2) 0.24616(16) 0.0381(7) Uani 1 1 d . . . . .
H220 H 0.233245 0.602601 0.273711 0.046 Uiso 1 1 calc R U . . .
C221 C 0.1358(2) 0.6688(2) 0.23192(16) 0.0371(7) Uani 1 1 d . . . . .
C222 C 0.0681(3) 0.6670(2) 0.18837(18) 0.0461(8) Uani 1 1 d . . . . .
H222 H 0.034663 0.713769 0.177352 0.055 Uiso 1 1 calc R U . . .
C223 C 0.0508(3) 0.5993(3) 0.16243(19) 0.0519(9) Uani 1 1 d . . . . .
H223 H 0.006123 0.599515 0.132855 0.062 Uiso 1 1 calc R U . . .
C224 C 0.0975(3) 0.5285(2) 0.17819(19) 0.0483(9) Uani 1 1 d . . . . .
C225 C 0.1675(3) 0.5291(2) 0.22063(17) 0.0431(8) Uani 1 1 d . . . . .
C226 C 0.2140(3) 0.4582(2) 0.2381(2) 0.0508(9) Uani 1 1 d . . . . .
H226 H 0.261188 0.458256 0.266071 0.061 Uiso 1 1 calc R U . . .
C227 C 0.1907(4) 0.3896(3) 0.2147(2) 0.0616(11) Uani 1 1 d . . . . .
H227 H 0.221598 0.342270 0.226690 0.074 Uiso 1 1 calc R U . . .
C228 C 0.1219(4) 0.3890(3) 0.1735(3) 0.0712(13) Uani 1 1 d . . . . .
H228 H 0.106376 0.340996 0.157745 0.085 Uiso 1 1 calc R U . . .
C229 C 0.0763(4) 0.4560(3) 0.1552(2) 0.0654(12) Uani 1 1 d . . . . .
H229 H 0.029994 0.454019 0.126824 0.078 Uiso 1 1 calc R U . . .
C230 C 0.4489(2) 0.70258(16) 0.13011(13) 0.0296(6) Uani 1 1 d . . . . .
H230 H 0.496750 0.675529 0.151261 0.036 Uiso 1 1 calc R U . . .
C231 C 0.3579(2) 0.73751(16) 0.16832(13) 0.0273(5) Uani 1 1 d . . . . .
C232 C 0.2859(2) 0.77787(18) 0.13641(15) 0.0333(6) Uani 1 1 d . . . . .
H232 H 0.223250 0.803435 0.162457 0.040 Uiso 1 1 calc R U . . .
C233 C 0.3067(3) 0.7799(2) 0.06875(16) 0.0400(7) Uani 1 1 d . . . . .
H233 H 0.256675 0.805273 0.048292 0.048 Uiso 1 1 calc R U . . .
C234 C 0.4011(3) 0.74502(19) 0.02832(15) 0.0386(7) Uani 1 1 d . . . . .
C235 C 0.4736(3) 0.70571(18) 0.05996(15) 0.0358(6) Uani 1 1 d . . . . .
C236 C 0.5704(3) 0.6729(2) 0.01956(16) 0.0472(8) Uani 1 1 d . . . . .
H236 H 0.619896 0.646484 0.039800 0.057 Uiso 1 1 calc R U . . .
C237 C 0.5926(4) 0.6792(2) -0.04817(18) 0.0575(10) Uani 1 1 d . . . . .
H237 H 0.657304 0.657097 -0.074678 0.069 Uiso 1 1 calc R U . . .
C238 C 0.5204(4) 0.7183(3) -0.07849(18) 0.0620(11) Uani 1 1 d . . . . .
H238 H 0.537183 0.723045 -0.125475 0.074 Uiso 1 1 calc R U . . .
C239 C 0.4272(3) 0.7492(2) -0.04203(17) 0.0500(9) Uani 1 1 d . . . . .
H239 H 0.378525 0.774037 -0.063796 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4512(2) 0.96516(17) 0.34154(15) 0.0337(6) Uani 1 1 d . . . . .
O31 O 0.47906(18) 0.86695(12) 0.41645(10) 0.0364(5) Uani 1 1 d . . . . .
C31 C 0.4359(3) 0.93115(18) 0.40534(15) 0.0374(7) Uani 1 1 d . . . . .
O32 O 0.4275(2) 1.09813(14) 0.37161(15) 0.0573(7) Uani 1 1 d . . . . .
C32 C 0.4129(3) 1.04684(19) 0.33567(18) 0.0443(8) Uani 1 1 d . . . . .
O33 O 0.53098(17) 0.85030(11) 0.28426(10) 0.0325(4) Uani 1 1 d . . . . .
C33 C 0.5065(2) 0.92155(16) 0.28404(14) 0.0293(5) Uani 1 1 d . . . . .
C300 C 0.2771(7) 0.9911(4) 0.4745(3) 0.0277(14) Uani 0.445(5) 1 d . U P C 2
H300 H 0.255181 1.000485 0.434704 0.033 Uiso 0.445(5) 1 calc R U P C 2
C301 C 0.3788(8) 0.9639(5) 0.4717(5) 0.0296(18) Uani 0.445(5) 1 d . U P C 2
C302 C 0.4139(6) 0.9521(4) 0.5300(3) 0.0302(14) Uani 0.445(5) 1 d . U P C 2
H302 H 0.484699 0.934466 0.527036 0.036 Uiso 0.445(5) 1 calc R U P C 2
C303 C 0.3462(6) 0.9661(4) 0.5913(3) 0.0333(15) Uani 0.445(5) 1 d . U P C 2
H303 H 0.371173 0.959567 0.630351 0.040 Uiso 0.445(5) 1 calc R U P C 2
C304 C 0.2388(8) 0.9903(6) 0.5970(5) 0.032(2) Uani 0.445(5) 1 d . U P C 2
C305 C 0.2038(6) 1.0055(4) 0.5385(4) 0.0308(15) Uani 0.445(5) 1 d . U P C 2
C306 C 0.0981(6) 1.0305(4) 0.5436(4) 0.0390(17) Uani 0.445(5) 1 d . U P C 2
H306 H 0.074139 1.040613 0.504596 0.047 Uiso 0.445(5) 1 calc R U P C 2
C307 C 0.0301(7) 1.0400(5) 0.6047(4) 0.046(2) Uani 0.445(5) 1 d . U P C 2
H307 H -0.041074 1.057109 0.608097 0.056 Uiso 0.445(5) 1 calc R U P C 2
C308 C 0.0651(9) 1.0247(6) 0.6633(6) 0.052(2) Uani 0.445(5) 1 d . U P C 2
H308 H 0.017040 1.031283 0.705557 0.062 Uiso 0.445(5) 1 calc R U P C 2
C309 C 0.1664(7) 1.0006(5) 0.6593(4) 0.0425(19) Uani 0.445(5) 1 d . U P C 2
H309 H 0.188852 0.990514 0.698891 0.051 Uiso 0.445(5) 1 calc R U P C 2
C310 C 0.3548(5) 0.9584(3) 0.5243(3) 0.0323(12) Uani 0.555(5) 1 d . U P C 1
H310 H 0.420233 0.937093 0.530157 0.039 Uiso 0.555(5) 1 calc R U P C 1
C311 C 0.3424(6) 0.9690(4) 0.4614(4) 0.0292(14) Uani 0.555(5) 1 d . U P C 1
C312 C 0.2455(5) 1.0028(4) 0.4512(4) 0.0397(14) Uani 0.555(5) 1 d . U P C 1
H312 H 0.237205 1.011831 0.407486 0.048 Uiso 0.555(5) 1 calc R U P C 1
C313 C 0.1641(5) 1.0221(4) 0.5060(4) 0.0449(16) Uani 0.555(5) 1 d . U P C 1
H313 H 0.099437 1.044262 0.499543 0.054 Uiso 0.555(5) 1 calc R U P C 1
C314 C 0.1747(6) 1.0096(4) 0.5709(4) 0.0411(16) Uani 0.555(5) 1 d . U P C 1
C315 C 0.2720(7) 0.9784(5) 0.5815(4) 0.0344(18) Uani 0.555(5) 1 d . U P C 1
C316 C 0.2830(5) 0.9669(4) 0.6460(3) 0.0443(15) Uani 0.555(5) 1 d . U P C 1
H316 H 0.348369 0.946906 0.652990 0.053 Uiso 0.555(5) 1 calc R U P C 1
C317 C 0.2003(6) 0.9843(5) 0.6994(4) 0.0564(19) Uani 0.555(5) 1 d . U P C 1
H317 H 0.208016 0.975066 0.743143 0.068 Uiso 0.555(5) 1 calc R U P C 1
C318 C 0.1047(8) 1.0154(6) 0.6900(5) 0.065(2) Uani 0.555(5) 1 d . U P C 1
H318 H 0.048593 1.027922 0.727766 0.078 Uiso 0.555(5) 1 calc R U P C 1
C319 C 0.0896(7) 1.0285(5) 0.6275(5) 0.056(2) Uani 0.555(5) 1 d . U P C 1
H319 H 0.023897 1.049619 0.621910 0.067 Uiso 0.555(5) 1 calc R U P C 1
C320 C 0.2905(3) 1.0143(3) 0.2683(2) 0.0607(12) Uani 1 1 d . . . . .
H320 H 0.291010 0.963421 0.285304 0.073 Uiso 1 1 calc R U . . .
C321 C 0.3503(3) 1.0662(2) 0.2863(2) 0.0535(10) Uani 1 1 d . . . . .
C322 C 0.3504(4) 1.1427(3) 0.2607(3) 0.0797(16) Uani 1 1 d . . . . .
H322 H 0.391527 1.179306 0.274141 0.096 Uiso 1 1 calc R U . . .
C323 C 0.2908(5) 1.1633(4) 0.2164(3) 0.096(2) Uani 1 1 d . . . . .
H323 H 0.292786 1.213668 0.198232 0.115 Uiso 1 1 calc R U . . .
C324 C 0.2293(4) 1.1122(3) 0.1988(3) 0.0760(15) Uani 1 1 d . . . . .
C325 C 0.2250(4) 1.0365(4) 0.2226(2) 0.0736(14) Uani 1 1 d . . . . .
C326 C 0.1625(4) 0.9840(4) 0.2057(3) 0.0836(17) Uani 1 1 d . . . . .
H326 H 0.161686 0.932812 0.222221 0.100 Uiso 1 1 calc R U . . .
C327 C 0.0994(4) 1.0100(5) 0.1626(3) 0.099(2) Uani 1 1 d . U . . .
H327 H 0.053727 0.976155 0.150348 0.118 Uiso 1 1 calc R U . . .
C328 C 0.1039(5) 1.0836(6) 0.1385(3) 0.111(3) Uani 1 1 d . . . . .
H328 H 0.060128 1.098390 0.109690 0.133 Uiso 1 1 calc R U . . .
C329 C 0.1645(6) 1.1361(5) 0.1519(3) 0.104(2) Uani 1 1 d . U . . .
H329 H 0.166113 1.185955 0.132745 0.125 Uiso 1 1 calc R U . . .
C330 C 0.5345(2) 0.91963(18) 0.16274(15) 0.0342(6) Uani 1 1 d . . . . .
H330 H 0.499252 0.873405 0.168012 0.041 Uiso 1 1 calc R U . . .
C331 C 0.5434(2) 0.95856(17) 0.21808(14) 0.0309(6) Uani 1 1 d . . . . .
C332 C 0.5953(3) 1.02791(18) 0.21055(16) 0.0375(7) Uani 1 1 d . . . . .
H332 H 0.599153 1.056438 0.248740 0.045 Uiso 1 1 calc R U . . .
C333 C 0.6400(3) 1.05387(19) 0.14832(18) 0.0447(8) Uani 1 1 d . . . . .
H333 H 0.677100 1.099225 0.143860 0.054 Uiso 1 1 calc R U . . .
C334 C 0.6317(3) 1.01416(18) 0.09059(16) 0.0397(7) Uani 1 1 d . . . . .
C335 C 0.5767(3) 0.94648(18) 0.09776(15) 0.0369(7) Uani 1 1 d . . . . .
C336 C 0.5684(3) 0.9067(2) 0.04007(18) 0.0496(9) Uani 1 1 d . . . . .
H336 H 0.532310 0.860879 0.044377 0.060 Uiso 1 1 calc R U . . .
C337 C 0.6120(4) 0.9336(2) -0.02180(19) 0.0581(10) Uani 1 1 d . . . . .
H337 H 0.605235 0.906750 -0.060140 0.070 Uiso 1 1 calc R U . . .
C338 C 0.6667(4) 1.0005(2) -0.02900(18) 0.0576(11) Uani 1 1 d . . . . .
H338 H 0.696221 1.018836 -0.072251 0.069 Uiso 1 1 calc R U . . .
C339 C 0.6780(3) 1.0396(2) 0.02508(19) 0.0537(10) Uani 1 1 d . . . . .
H339 H 0.716896 1.084092 0.019330 0.064 Uiso 1 1 calc R U . . .
S1 S 0.41612(7) 0.69673(4) 0.53742(3) 0.03312(16) Uani 1 1 d . . . . .
O1 O 0.48555(18) 0.70999(13) 0.46897(10) 0.0385(5) Uani 1 1 d . . . . .
C1 C 0.8531(3) 0.7791(3) 0.3562(3) 0.0628(12) Uani 1 1 d . . . . .
H1A H 0.895340 0.812750 0.374924 0.094 Uiso 1 1 calc R U . . .
H1B H 0.879048 0.776545 0.307708 0.094 Uiso 1 1 calc R U . . .
H1C H 0.858058 0.727157 0.374359 0.094 Uiso 1 1 calc R U . . .
C2 C 0.6976(4) 0.8101(2) 0.4647(2) 0.0567(10) Uani 1 1 d . . . . .
H2A H 0.748162 0.839291 0.480142 0.085 Uiso 1 1 calc R U . . .
H2B H 0.705542 0.755809 0.476918 0.085 Uiso 1 1 calc R U . . .
H2C H 0.626384 0.831566 0.485534 0.085 Uiso 1 1 calc R U . . .
S2 S 0.72070(6) 0.81688(5) 0.37709(5) 0.04121(18) Uani 1 1 d . . . . .
O2 O 0.66365(16) 0.75219(13) 0.35607(12) 0.0391(5) Uani 1 1 d . . . . .
C3 C 0.2956(3) 0.7513(2) 0.54016(16) 0.0423(8) Uani 1 1 d . . . . .
H3A H 0.250168 0.750327 0.585226 0.063 Uiso 1 1 calc R U . . .
H3B H 0.260871 0.728856 0.508796 0.063 Uiso 1 1 calc R U . . .
H3C H 0.309255 0.804860 0.527973 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4654(3) 0.7555(2) 0.59081(17) 0.0470(8) Uani 1 1 d . . . . .
H4A H 0.417451 0.757795 0.635165 0.070 Uiso 1 1 calc R U . . .
H4B H 0.471448 0.807784 0.572888 0.070 Uiso 1 1 calc R U . . .
H4C H 0.534536 0.733469 0.593847 0.070 Uiso 1 1 calc R U . . .
S3 S -0.18231(17) 0.75814(14) 0.16892(12) 0.0615(5) Uani 0.5 1 d . . P D 1
O3 O -0.0939(5) 0.7539(5) 0.1058(3) 0.084(2) Uani 0.5 1 d . . P D 1
C5 C -0.2967(7) 0.7496(5) 0.1510(6) 0.070(3) Uani 0.5 1 d . . P D 1
H5A H -0.295537 0.699691 0.128913 0.106 Uiso 0.5 1 calc R U P D 1
H5B H -0.309628 0.791407 0.121447 0.106 Uiso 0.5 1 calc R U P D 1
H5C H -0.352544 0.752811 0.192133 0.106 Uiso 0.5 1 calc R U P D 1
C6 C -0.2089(8) 0.8486(6) 0.1980(5) 0.071(2) Uani 0.5 1 d . U P D 1
H6A H -0.150875 0.864301 0.215486 0.106 Uiso 0.5 1 calc R U P D 1
H6B H -0.273390 0.851683 0.233691 0.106 Uiso 0.5 1 calc R U P D 1
H6C H -0.218070 0.883095 0.162029 0.106 Uiso 0.5 1 calc R U P D 1
O4 O 0.1716(5) 0.8011(3) -0.0624(3) 0.0569(14) Uani 0.5 1 d . . P E 1
H4 H 0.131219 0.828339 -0.032084 0.085 Uiso 0.5 1 calc R U P E 1
C41 C 0.1529(7) 0.7238(4) -0.0516(4) 0.055(2) Uani 0.5 1 d . . P E 1
H41A H 0.154308 0.712557 -0.004995 0.065 Uiso 0.5 1 calc R U P E 1
H41B H 0.212653 0.692559 -0.080334 0.065 Uiso 0.5 1 calc R U P E 1
C42 C 0.0552(7) 0.6950(5) -0.0628(4) 0.060(2) Uani 0.5 1 d . . P E 1
H42A H 0.053831 0.639762 -0.053022 0.090 Uiso 0.5 1 calc R U P E 1
H42B H -0.005598 0.723237 -0.033428 0.090 Uiso 0.5 1 calc R U P E 1
H42C H 0.053077 0.703125 -0.109195 0.090 Uiso 0.5 1 calc R U P E 1
O5 O 0.0249(7) 0.8744(5) 0.0468(4) 0.0346(18) Uiso 0.25 1 d . . P F -1
H5 H -0.011434 0.845031 0.073757 0.052 Uiso 0.25 1 calc R U P F -1
C51 C -0.0420(12) 0.9407(9) 0.0334(7) 0.046(3) Uiso 0.25 1 d . . P F -1
H51A H -0.097871 0.922664 0.014266 0.056 Uiso 0.25 1 calc R U P F -1
H51B H -0.075467 0.969220 0.075375 0.056 Uiso 0.25 1 calc R U P F -1
C52 C 0.0224(11) 0.9914(9) -0.0133(7) 0.043(3) Uiso 0.25 1 d . . P F -1
H52A H -0.021596 1.035983 -0.022551 0.065 Uiso 0.25 1 calc R U P F -1
H52B H 0.077197 1.009348 0.006168 0.065 Uiso 0.25 1 calc R U P F -1
H52C H 0.054861 0.962931 -0.054757 0.065 Uiso 0.25 1 calc R U P F -1
O1W O -0.1820(11) 0.8224(8) 0.1147(7) 0.079(4) Uiso 0.25 1 d . . P G 2
O2W O -0.2090(13) 0.7346(10) 0.1015(8) 0.094(5) Uiso 0.25 1 d . . P H 3
O3W O 0.1016(19) 0.7953(14) -0.0196(12) 0.134(7) Uiso 0.25 1 d . . P I 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
Sm1 O21 2.3598(18) . ?
Sm1 O23 2.3607(18) . ?
Sm1 O2 2.370(2) . ?
Sm1 O13 2.3725(19) . ?
Sm1 O1 2.3730(19) . ?
Sm1 O33 2.394(2) . ?
Sm1 O31 2.413(2) . ?
Sm1 O11 2.436(2) . ?
C10 C13 1.420(4) . ?
C10 C11 1.444(4) . ?
C10 C12 1.468(4) . ?
O11 C11 1.255(3) . ?
C11 C111 1.490(4) . ?
O12 C12 1.235(4) . ?
C12 C121 1.503(4) . ?
O13 C13 1.262(4) . ?
C13 C131 1.518(8) . ?
C13 C101 1.523(8) . ?
C110 C111 1.372(4) . ?
C110 C115 1.413(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.427(4) . ?
C112 C113 1.362(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.417(4) . ?
C113 H113 0.9500 . ?
C114 C119 1.417(4) . ?
C114 C115 1.430(4) . ?
C115 C116 1.418(4) . ?
C116 C117 1.368(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.417(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.368(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C121 1.362(5) . ?
C120 C125 1.423(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.422(4) . ?
C122 C123 1.364(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.411(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.422(5) . ?
C124 C129 1.434(6) . ?
C125 C126 1.408(6) . ?
C126 C127 1.387(5) . ?
C126 H126 0.9500 . ?
C127 C128 1.391(7) . ?
C127 H127 0.9500 . ?
C128 C129 1.357(8) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C100 C101 1.354(10) . ?
C100 C105 1.467(12) . ?
C100 H100 0.9500 . ?
C101 C102 1.427(10) . ?
C102 C103 1.364(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.371(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.403(16) . ?
C104 C109 1.459(12) . ?
C105 C106 1.388(14) . ?
C106 C107 1.357(15) . ?
C106 H106 0.9500 . ?
C107 C108 1.360(18) . ?
C107 H107 0.9500 . ?
C108 C109 1.315(15) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C130 C131 1.368(9) . ?
C130 C135 1.417(9) . ?
C130 H130 0.9500 . ?
C131 C132 1.408(9) . ?
C132 C133 1.374(9) . ?
C132 H132 0.9500 . ?
C133 C134 1.434(12) . ?
C133 H133 0.9500 . ?
C134 C139 1.399(12) . ?
C134 C135 1.423(14) . ?
C135 C136 1.399(10) . ?
C136 C137 1.379(9) . ?
C136 H136 0.9500 . ?
C137 C138 1.385(15) . ?
C137 H137 0.9500 . ?
C138 C139 1.340(14) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C20 C21 1.423(4) . ?
C20 C23 1.434(4) . ?
C20 C22 1.493(4) . ?
O21 C21 1.264(3) . ?
C21 C211 1.503(9) . ?
C21 C201 1.577(18) . ?
O22 C22 1.225(4) . ?
C22 C221 1.492(5) . ?
O23 C23 1.251(3) . ?
C23 C231 1.509(4) . ?
C200 C201 1.344(18) . ?
C200 C205 1.436(16) . ?
C200 H200 0.9500 . ?
C201 C202 1.373(17) . ?
C202 C203 1.390(14) . ?
C202 H202 0.9500 . ?
C203 C204 1.424(16) . ?
C203 H203 0.9500 . ?
C204 C205 1.389(17) . ?
C204 C209 1.469(17) . ?
C205 C206 1.410(15) . ?
C206 C207 1.378(15) . ?
C206 H206 0.9500 . ?
C207 C208 1.39(2) . ?
C207 H207 0.9500 . ?
C208 C209 1.367(19) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
C210 C211 1.374(8) . ?
C210 C215 1.426(8) . ?
C210 H210 0.9500 . ?
C211 C212 1.424(8) . ?
C212 C213 1.369(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.412(7) . ?
C213 H213 0.9500 . ?
C214 C215 1.416(7) . ?
C214 C219 1.430(8) . ?
C215 C216 1.412(6) . ?
C216 C217 1.377(6) . ?
C216 H216 0.9500 . ?
C217 C218 1.411(8) . ?
C217 H217 0.9500 . ?
C218 C219 1.368(8) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 C221 1.369(5) . ?
C220 C225 1.420(5) . ?
C220 H220 0.9500 . ?
C221 C222 1.420(4) . ?
C222 C223 1.352(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.407(6) . ?
C223 H223 0.9500 . ?
C224 C229 1.419(6) . ?
C224 C225 1.425(5) . ?
C225 C226 1.420(5) . ?
C226 C227 1.371(6) . ?
C226 H226 0.9500 . ?
C227 C228 1.393(7) . ?
C227 H227 0.9500 . ?
C228 C229 1.364(7) . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
C230 C231 1.368(4) . ?
C230 C235 1.413(4) . ?
C230 H230 0.9500 . ?
C231 C232 1.428(4) . ?
C232 C233 1.364(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.416(5) . ?
C233 H233 0.9500 . ?
C234 C239 1.418(4) . ?
C234 C235 1.422(5) . ?
C235 C236 1.426(5) . ?
C236 C237 1.369(5) . ?
C236 H236 0.9500 . ?
C237 C238 1.400(6) . ?
C237 H237 0.9500 . ?
C238 C239 1.351(6) . ?
C238 H238 0.9500 . ?
C239 H239 0.9500 . ?
C30 C31 1.422(4) . ?
C30 C33 1.424(4) . ?
C30 C32 1.484(4) . ?
O31 C31 1.260(4) . ?
C31 C301 1.490(10) . ?
C31 C311 1.579(8) . ?
O32 C32 1.220(4) . ?
C32 C321 1.489(6) . ?
O33 C33 1.255(3) . ?
C33 C331 1.495(4) . ?
C300 C301 1.378(10) . ?
C300 C305 1.448(11) . ?
C300 H300 0.9500 . ?
C301 C302 1.407(11) . ?
C302 C303 1.375(10) . ?
C302 H302 0.9500 . ?
C303 C304 1.425(12) . ?
C303 H303 0.9500 . ?
C304 C309 1.411(12) . ?
C304 C305 1.419(14) . ?
C305 C306 1.409(11) . ?
C306 C307 1.365(11) . ?
C306 H306 0.9500 . ?
C307 C308 1.419(15) . ?
C307 H307 0.9500 . ?
C308 C309 1.355(14) . ?
C308 H308 0.9500 . ?
C309 H309 0.9500 . ?
C310 C311 1.363(9) . ?
C310 C315 1.426(10) . ?
C310 H310 0.9500 . ?
C311 C312 1.432(9) . ?
C312 C313 1.383(9) . ?
C312 H312 0.9500 . ?
C313 C314 1.402(10) . ?
C313 H313 0.9500 . ?
C314 C315 1.424(11) . ?
C314 C319 1.431(11) . ?
C315 C316 1.395(11) . ?
C316 C317 1.369(9) . ?
C316 H316 0.9500 . ?
C317 C318 1.393(13) . ?
C317 H317 0.9500 . ?
C318 C319 1.376(13) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C320 C321 1.351(6) . ?
C320 C325 1.465(7) . ?
C320 H320 0.9500 . ?
C321 C322 1.428(6) . ?
C322 C323 1.379(8) . ?
C322 H322 0.9500 . ?
C323 C324 1.356(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.401(8) . ?
C324 C329 1.484(8) . ?
C325 C326 1.375(8) . ?
C326 C327 1.416(8) . ?
C326 H326 0.9500 . ?
C327 C328 1.372(10) . ?
C327 H327 0.9500 . ?
C328 C329 1.329(10) . ?
C328 H328 0.9500 . ?
C329 H329 0.9500 . ?
C330 C331 1.368(4) . ?
C330 C335 1.418(4) . ?
C330 H330 0.9500 . ?
C331 C332 1.418(4) . ?
C332 C333 1.371(5) . ?
C332 H332 0.9500 . ?
C333 C334 1.416(5) . ?
C333 H333 0.9500 . ?
C334 C335 1.415(5) . ?
C334 C339 1.430(5) . ?
C335 C336 1.416(5) . ?
C336 C337 1.368(5) . ?
C336 H336 0.9500 . ?
C337 C338 1.401(6) . ?
C337 H337 0.9500 . ?
C338 C339 1.358(6) . ?
C338 H338 0.9500 . ?
C339 H339 0.9500 . ?
S1 O1 1.517(2) . ?
S1 C4 1.776(3) . ?
S1 C3 1.780(3) . ?
C1 S2 1.771(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 S2 1.773(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 O2 1.520(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
S3 O3 1.524(6) . ?
S3 C5 1.659(10) . ?
S3 C6 1.667(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O4 C41 1.389(9) . ?
O4 H4 0.8400 . ?
C41 C42 1.487(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 C51 1.466(17) . ?
O5 H5 0.8400 . ?
C51 C52 1.46(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O21 Sm1 O23 70.45(6) . . ?
O21 Sm1 O2 153.49(7) . . ?
O23 Sm1 O2 121.99(7) . . ?
O21 Sm1 O13 133.61(7) . . ?
O23 Sm1 O13 74.11(7) . . ?
O2 Sm1 O13 72.28(8) . . ?
O21 Sm1 O1 100.88(7) . . ?
O23 Sm1 O1 149.62(8) . . ?
O2 Sm1 O1 78.96(8) . . ?
O13 Sm1 O1 94.78(7) . . ?
O21 Sm1 O33 85.86(7) . . ?
O23 Sm1 O33 70.40(7) . . ?
O2 Sm1 O33 78.10(8) . . ?
O13 Sm1 O33 109.35(7) . . ?
O1 Sm1 O33 139.40(8) . . ?
O21 Sm1 O31 75.23(7) . . ?
O23 Sm1 O31 126.63(7) . . ?
O2 Sm1 O31 79.15(8) . . ?
O13 Sm1 O31 151.15(8) . . ?
O1 Sm1 O31 75.59(8) . . ?
O33 Sm1 O31 67.50(7) . . ?
O21 Sm1 O11 73.84(7) . . ?
O23 Sm1 O11 77.90(7) . . ?
O2 Sm1 O11 129.42(7) . . ?
O13 Sm1 O11 70.22(7) . . ?
O1 Sm1 O11 71.73(8) . . ?
O33 Sm1 O11 146.66(7) . . ?
O31 Sm1 O11 129.00(7) . . ?
C13 C10 C11 118.7(2) . . ?
C13 C10 C12 122.0(3) . . ?
C11 C10 C12 119.2(3) . . ?
C11 O11 Sm1 133.29(18) . . ?
O11 C11 C10 122.7(3) . . ?
O11 C11 C111 115.8(2) . . ?
C10 C11 C111 121.4(2) . . ?
O12 C12 C10 122.4(3) . . ?
O12 C12 C121 118.1(3) . . ?
C10 C12 C121 119.5(3) . . ?
C13 O13 Sm1 132.50(19) . . ?
O13 C13 C10 123.6(3) . . ?
O13 C13 C131 108.3(4) . . ?
C10 C13 C131 127.8(4) . . ?
O13 C13 C101 122.7(4) . . ?
C10 C13 C101 112.7(4) . . ?
C111 C110 C115 121.4(3) . . ?
C111 C110 H110 119.3 . . ?
C115 C110 H110 119.3 . . ?
C110 C111 C112 119.4(3) . . ?
C110 C111 C11 120.2(2) . . ?
C112 C111 C11 120.0(2) . . ?
C113 C112 C111 120.6(3) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 120.9(3) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
C119 C114 C113 121.8(3) . . ?
C119 C114 C115 119.3(3) . . ?
C113 C114 C115 118.9(3) . . ?
C110 C115 C116 122.6(3) . . ?
C110 C115 C114 118.7(3) . . ?
C116 C115 C114 118.6(3) . . ?
C117 C116 C115 121.0(3) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 C118 120.0(3) . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C119 C118 C117 120.8(3) . . ?
C119 C118 H118 119.6 . . ?
C117 C118 H118 119.6 . . ?
C118 C119 C114 120.3(3) . . ?
C118 C119 H119 119.9 . . ?
C114 C119 H119 119.9 . . ?
C121 C120 C125 121.3(3) . . ?
C121 C120 H120 119.3 . . ?
C125 C120 H120 119.3 . . ?
C120 C121 C122 119.6(3) . . ?
C120 C121 C12 122.1(3) . . ?
C122 C121 C12 118.1(3) . . ?
C123 C122 C121 120.3(4) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C122 C123 C124 121.3(3) . . ?
C122 C123 H123 119.3 . . ?
C124 C123 H123 119.3 . . ?
C123 C124 C125 118.8(3) . . ?
C123 C124 C129 123.8(4) . . ?
C125 C124 C129 117.4(4) . . ?
C126 C125 C124 119.7(3) . . ?
C126 C125 C120 121.7(3) . . ?
C124 C125 C120 118.6(4) . . ?
C127 C126 C125 120.9(4) . . ?
C127 C126 H126 119.6 . . ?
C125 C126 H126 119.6 . . ?
C126 C127 C128 119.5(5) . . ?
C126 C127 H127 120.3 . . ?
C128 C127 H127 120.3 . . ?
C129 C128 C127 121.3(4) . . ?
C129 C128 H128 119.3 . . ?
C127 C128 H128 119.3 . . ?
C128 C129 C124 121.3(4) . . ?
C128 C129 H129 119.4 . . ?
C124 C129 H129 119.4 . . ?
C101 C100 C105 119.6(8) . . ?
C101 C100 H100 120.2 . . ?
C105 C100 H100 120.2 . . ?
C100 C101 C102 120.1(7) . . ?
C100 C101 C13 115.6(7) . . ?
C102 C101 C13 124.2(6) . . ?
C103 C102 C101 120.6(7) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
C102 C103 C104 120.5(8) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C103 C104 C105 121.6(8) . . ?
C103 C104 C109 120.9(9) . . ?
C105 C104 C109 117.5(9) . . ?
C106 C105 C104 121.5(9) . . ?
C106 C105 C100 121.0(10) . . ?
C104 C105 C100 117.5(9) . . ?
C107 C106 C105 116.4(11) . . ?
C107 C106 H106 121.8 . . ?
C105 C106 H106 121.8 . . ?
C106 C107 C108 124.6(13) . . ?
C106 C107 H107 117.7 . . ?
C108 C107 H107 117.7 . . ?
C109 C108 C107 120.7(12) . . ?
C109 C108 H108 119.6 . . ?
C107 C108 H108 119.6 . . ?
C108 C109 C104 119.2(10) . . ?
C108 C109 H109 120.4 . . ?
C104 C109 H109 120.4 . . ?
C131 C130 C135 121.6(6) . . ?
C131 C130 H130 119.2 . . ?
C135 C130 H130 119.2 . . ?
C130 C131 C132 120.3(6) . . ?
C130 C131 C13 113.8(6) . . ?
C132 C131 C13 125.5(6) . . ?
C133 C132 C131 119.3(7) . . ?
C133 C132 H132 120.3 . . ?
C131 C132 H132 120.3 . . ?
C132 C133 C134 122.2(7) . . ?
C132 C133 H133 118.9 . . ?
C134 C133 H133 118.9 . . ?
C139 C134 C135 117.8(9) . . ?
C139 C134 C133 124.9(10) . . ?
C135 C134 C133 117.3(7) . . ?
C136 C135 C130 123.0(7) . . ?
C136 C135 C134 117.9(7) . . ?
C130 C135 C134 119.1(7) . . ?
C137 C136 C135 121.6(8) . . ?
C137 C136 H136 119.2 . . ?
C135 C136 H136 119.2 . . ?
C136 C137 C138 119.9(8) . . ?
C136 C137 H137 120.0 . . ?
C138 C137 H137 120.0 . . ?
C139 C138 C137 119.4(9) . . ?
C139 C138 H138 120.3 . . ?
C137 C138 H138 120.3 . . ?
C138 C139 C134 123.4(10) . . ?
C138 C139 H139 118.3 . . ?
C134 C139 H139 118.3 . . ?
C21 C20 C23 120.3(2) . . ?
C21 C20 C22 119.6(3) . . ?
C23 C20 C22 120.1(3) . . ?
C21 O21 Sm1 130.61(17) . . ?
O21 C21 C20 123.1(2) . . ?
O21 C21 C211 110.3(4) . . ?
C20 C21 C211 126.6(4) . . ?
O21 C21 C201 122.5(7) . . ?
C20 C21 C201 113.5(7) . . ?
O22 C22 C221 120.1(3) . . ?
O22 C22 C20 122.2(3) . . ?
C221 C22 C20 117.7(3) . . ?
C23 O23 Sm1 137.61(17) . . ?
O23 C23 C20 123.2(2) . . ?
O23 C23 C231 114.4(2) . . ?
C20 C23 C231 122.3(2) . . ?
C201 C200 C205 121.3(13) . . ?
C201 C200 H200 119.4 . . ?
C205 C200 H200 119.4 . . ?
C200 C201 C202 121.7(15) . . ?
C200 C201 C21 111.1(11) . . ?
C202 C201 C21 126.8(13) . . ?
C201 C202 C203 120.1(13) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C202 C203 C204 118.9(11) . . ?
C202 C203 H203 120.5 . . ?
C204 C203 H203 120.5 . . ?
C205 C204 C203 121.0(10) . . ?
C205 C204 C209 120.4(12) . . ?
C203 C204 C209 118.6(11) . . ?
C204 C205 C206 119.3(12) . . ?
C204 C205 C200 117.1(10) . . ?
C206 C205 C200 123.7(12) . . ?
C207 C206 C205 120.2(12) . . ?
C207 C206 H206 119.9 . . ?
C205 C206 H206 119.9 . . ?
C206 C207 C208 120.8(11) . . ?
C206 C207 H207 119.6 . . ?
C208 C207 H207 119.6 . . ?
C209 C208 C207 122.0(13) . . ?
C209 C208 H208 119.0 . . ?
C207 C208 H208 119.0 . . ?
C208 C209 C204 117.3(13) . . ?
C208 C209 H209 121.3 . . ?
C204 C209 H209 121.3 . . ?
C211 C210 C215 122.2(6) . . ?
C211 C210 H210 118.9 . . ?
C215 C210 H210 118.9 . . ?
C210 C211 C212 117.6(7) . . ?
C210 C211 C21 121.9(5) . . ?
C212 C211 C21 119.9(5) . . ?
C213 C212 C211 122.0(6) . . ?
C213 C212 H212 119.0 . . ?
C211 C212 H212 119.0 . . ?
C212 C213 C214 120.3(5) . . ?
C212 C213 H213 119.8 . . ?
C214 C213 H213 119.8 . . ?
C213 C214 C215 119.2(5) . . ?
C213 C214 C219 121.4(5) . . ?
C215 C214 C219 119.4(5) . . ?
C216 C215 C214 118.8(5) . . ?
C216 C215 C210 122.6(5) . . ?
C214 C215 C210 118.6(5) . . ?
C217 C216 C215 120.9(5) . . ?
C217 C216 H216 119.5 . . ?
C215 C216 H216 119.5 . . ?
C216 C217 C218 120.3(5) . . ?
C216 C217 H217 119.8 . . ?
C218 C217 H217 119.8 . . ?
C219 C218 C217 120.3(5) . . ?
C219 C218 H218 119.8 . . ?
C217 C218 H218 119.8 . . ?
C218 C219 C214 120.3(6) . . ?
C218 C219 H219 119.9 . . ?
C214 C219 H219 119.9 . . ?
C221 C220 C225 121.4(3) . . ?
C221 C220 H220 119.3 . . ?
C225 C220 H220 119.3 . . ?
C220 C221 C222 119.2(3) . . ?
C220 C221 C22 121.3(3) . . ?
C222 C221 C22 119.4(3) . . ?
C223 C222 C221 120.6(4) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C222 C223 C224 121.5(3) . . ?
C222 C223 H223 119.2 . . ?
C224 C223 H223 119.2 . . ?
C223 C224 C229 123.2(4) . . ?
C223 C224 C225 118.7(3) . . ?
C229 C224 C225 118.1(4) . . ?
C220 C225 C226 122.0(3) . . ?
C220 C225 C224 118.4(3) . . ?
C226 C225 C224 119.6(4) . . ?
C227 C226 C225 120.0(4) . . ?
C227 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
C226 C227 C228 120.4(4) . . ?
C226 C227 H227 119.8 . . ?
C228 C227 H227 119.8 . . ?
C229 C228 C227 121.3(4) . . ?
C229 C228 H228 119.4 . . ?
C227 C228 H228 119.4 . . ?
C228 C229 C224 120.6(4) . . ?
C228 C229 H229 119.7 . . ?
C224 C229 H229 119.7 . . ?
C231 C230 C235 121.6(3) . . ?
C231 C230 H230 119.2 . . ?
C235 C230 H230 119.2 . . ?
C230 C231 C232 119.1(3) . . ?
C230 C231 C23 117.7(2) . . ?
C232 C231 C23 123.0(3) . . ?
C233 C232 C231 120.4(3) . . ?
C233 C232 H232 119.8 . . ?
C231 C232 H232 119.8 . . ?
C232 C233 C234 121.4(3) . . ?
C232 C233 H233 119.3 . . ?
C234 C233 H233 119.3 . . ?
C233 C234 C239 122.8(3) . . ?
C233 C234 C235 118.3(3) . . ?
C239 C234 C235 118.8(3) . . ?
C230 C235 C234 119.1(3) . . ?
C230 C235 C236 122.3(3) . . ?
C234 C235 C236 118.5(3) . . ?
C237 C236 C235 120.5(4) . . ?
C237 C236 H236 119.7 . . ?
C235 C236 H236 119.7 . . ?
C236 C237 C238 120.2(4) . . ?
C236 C237 H237 119.9 . . ?
C238 C237 H237 119.9 . . ?
C239 C238 C237 121.1(3) . . ?
C239 C238 H238 119.5 . . ?
C237 C238 H238 119.5 . . ?
C238 C239 C234 120.8(4) . . ?
C238 C239 H239 119.6 . . ?
C234 C239 H239 119.6 . . ?
C31 C30 C33 119.8(3) . . ?
C31 C30 C32 119.7(3) . . ?
C33 C30 C32 120.5(3) . . ?
C31 O31 Sm1 127.48(19) . . ?
O31 C31 C30 124.2(3) . . ?
O31 C31 C301 106.0(4) . . ?
C30 C31 C301 129.6(4) . . ?
O31 C31 C311 118.5(4) . . ?
C30 C31 C311 116.1(4) . . ?
O32 C32 C30 122.3(3) . . ?
O32 C32 C321 118.9(3) . . ?
C30 C32 C321 118.8(3) . . ?
C33 O33 Sm1 136.40(18) . . ?
O33 C33 C30 123.8(3) . . ?
O33 C33 C331 114.3(2) . . ?
C30 C33 C331 121.8(3) . . ?
C301 C300 C305 119.8(8) . . ?
C301 C300 H300 120.1 . . ?
C305 C300 H300 120.1 . . ?
C300 C301 C302 121.0(8) . . ?
C300 C301 C31 113.5(7) . . ?
C302 C301 C31 123.8(7) . . ?
C303 C302 C301 120.4(8) . . ?
C303 C302 H302 119.8 . . ?
C301 C302 H302 119.8 . . ?
C302 C303 C304 120.7(7) . . ?
C302 C303 H303 119.6 . . ?
C304 C303 H303 119.6 . . ?
C309 C304 C305 118.9(9) . . ?
C309 C304 C303 121.8(9) . . ?
C305 C304 C303 119.3(8) . . ?
C306 C305 C304 119.7(8) . . ?
C306 C305 C300 121.6(8) . . ?
C304 C305 C300 118.7(8) . . ?
C307 C306 C305 120.0(8) . . ?
C307 C306 H306 120.0 . . ?
C305 C306 H306 120.0 . . ?
C306 C307 C308 120.4(9) . . ?
C306 C307 H307 119.8 . . ?
C308 C307 H307 119.8 . . ?
C309 C308 C307 120.5(10) . . ?
C309 C308 H308 119.7 . . ?
C307 C308 H308 119.7 . . ?
C308 C309 C304 120.5(10) . . ?
C308 C309 H309 119.7 . . ?
C304 C309 H309 119.7 . . ?
C311 C310 C315 121.7(7) . . ?
C311 C310 H310 119.2 . . ?
C315 C310 H310 119.2 . . ?
C310 C311 C312 120.3(6) . . ?
C310 C311 C31 114.0(6) . . ?
C312 C311 C31 125.2(6) . . ?
C313 C312 C311 118.8(6) . . ?
C313 C312 H312 120.6 . . ?
C311 C312 H312 120.6 . . ?
C312 C313 C314 121.6(7) . . ?
C312 C313 H313 119.2 . . ?
C314 C313 H313 119.2 . . ?
C313 C314 C315 119.9(7) . . ?
C313 C314 C319 121.3(7) . . ?
C315 C314 C319 118.8(8) . . ?
C316 C315 C314 119.9(7) . . ?
C316 C315 C310 122.3(8) . . ?
C314 C315 C310 117.7(8) . . ?
C317 C316 C315 120.3(7) . . ?
C317 C316 H316 119.8 . . ?
C315 C316 H316 119.8 . . ?
C316 C317 C318 120.5(7) . . ?
C316 C317 H317 119.7 . . ?
C318 C317 H317 119.7 . . ?
C319 C318 C317 121.6(8) . . ?
C319 C318 H318 119.2 . . ?
C317 C318 H318 119.2 . . ?
C318 C319 C314 118.8(8) . . ?
C318 C319 H319 120.6 . . ?
C314 C319 H319 120.6 . . ?
C321 C320 C325 120.0(5) . . ?
C321 C320 H320 120.0 . . ?
C325 C320 H320 120.0 . . ?
C320 C321 C322 120.4(4) . . ?
C320 C321 C32 121.3(4) . . ?
C322 C321 C32 118.3(4) . . ?
C323 C322 C321 119.8(6) . . ?
C323 C322 H322 120.1 . . ?
C321 C322 H322 120.1 . . ?
C324 C323 C322 120.4(5) . . ?
C324 C323 H323 119.8 . . ?
C322 C323 H323 119.8 . . ?
C323 C324 C325 122.5(5) . . ?
C323 C324 C329 119.4(6) . . ?
C325 C324 C329 118.1(7) . . ?
C326 C325 C324 123.4(5) . . ?
C326 C325 C320 119.7(5) . . ?
C324 C325 C320 116.9(5) . . ?
C325 C326 C327 116.7(7) . . ?
C325 C326 H326 121.7 . . ?
C327 C326 H326 121.7 . . ?
C328 C327 C326 120.4(7) . . ?
C328 C327 H327 119.8 . . ?
C326 C327 H327 119.8 . . ?
C329 C328 C327 125.4(8) . . ?
C329 C328 H328 117.3 . . ?
C327 C328 H328 117.3 . . ?
C328 C329 C324 115.9(7) . . ?
C328 C329 H329 122.0 . . ?
C324 C329 H329 122.0 . . ?
C331 C330 C335 121.7(3) . . ?
C331 C330 H330 119.1 . . ?
C335 C330 H330 119.1 . . ?
C330 C331 C332 119.4(3) . . ?
C330 C331 C33 117.8(3) . . ?
C332 C331 C33 122.5(3) . . ?
C333 C332 C331 120.2(3) . . ?
C333 C332 H332 119.9 . . ?
C331 C332 H332 119.9 . . ?
C332 C333 C334 121.0(3) . . ?
C332 C333 H333 119.5 . . ?
C334 C333 H333 119.5 . . ?
C335 C334 C333 119.1(3) . . ?
C335 C334 C339 118.7(3) . . ?
C333 C334 C339 122.3(3) . . ?
C334 C335 C336 119.1(3) . . ?
C334 C335 C330 118.5(3) . . ?
C336 C335 C330 122.3(3) . . ?
C337 C336 C335 120.6(4) . . ?
C337 C336 H336 119.7 . . ?
C335 C336 H336 119.7 . . ?
C336 C337 C338 120.4(4) . . ?
C336 C337 H337 119.8 . . ?
C338 C337 H337 119.8 . . ?
C339 C338 C337 120.8(4) . . ?
C339 C338 H338 119.6 . . ?
C337 C338 H338 119.6 . . ?
C338 C339 C334 120.4(4) . . ?
C338 C339 H339 119.8 . . ?
C334 C339 H339 119.8 . . ?
O1 S1 C4 103.83(16) . . ?
O1 S1 C3 105.56(14) . . ?
C4 S1 C3 99.10(18) . . ?
S1 O1 Sm1 143.75(14) . . ?
S2 C1 H1A 109.5 . . ?
S2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 S2 C1 102.98(18) . . ?
O2 S2 C2 105.31(16) . . ?
C1 S2 C2 98.0(2) . . ?
S2 O2 Sm1 130.39(13) . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 S3 C5 110.7(5) . . ?
O3 S3 C6 110.8(5) . . ?
C5 S3 C6 96.1(4) . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C41 O4 H4 109.5 . . ?
O4 C41 C42 119.5(7) . . ?
O4 C41 H41A 107.5 . . ?
C42 C41 H41A 107.5 . . ?
O4 C41 H41B 107.5 . . ?
C42 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 O5 H5 109.5 . . ?
C52 C51 O5 108.8(11) . . ?
C52 C51 H51A 109.9 . . ?
O5 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
O5 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Sm1 O11 C11 C10 -41.2(4) . . . . ?
Sm1 O11 C11 C111 135.9(2) . . . . ?
C13 C10 C11 O11 20.1(4) . . . . ?
C12 C10 C11 O11 -156.1(3) . . . . ?
C13 C10 C11 C111 -156.8(3) . . . . ?
C12 C10 C11 C111 27.0(4) . . . . ?
C13 C10 C12 O12 -149.2(3) . . . . ?
C11 C10 C12 O12 26.9(4) . . . . ?
C13 C10 C12 C121 33.9(4) . . . . ?
C11 C10 C12 C121 -150.0(3) . . . . ?
Sm1 O13 C13 C10 -49.7(4) . . . . ?
Sm1 O13 C13 C131 136.5(3) . . . . ?
Sm1 O13 C13 C101 117.7(4) . . . . ?
C11 C10 C13 O13 23.9(4) . . . . ?
C12 C10 C13 O13 -160.0(3) . . . . ?
C11 C10 C13 C131 -163.6(4) . . . . ?
C12 C10 C13 C131 12.6(6) . . . . ?
C11 C10 C13 C101 -144.6(4) . . . . ?
C12 C10 C13 C101 31.6(5) . . . . ?
C115 C110 C111 C112 -0.8(5) . . . . ?
C115 C110 C111 C11 -173.5(3) . . . . ?
O11 C11 C111 C110 37.5(4) . . . . ?
C10 C11 C111 C110 -145.4(3) . . . . ?
O11 C11 C111 C112 -135.1(3) . . . . ?
C10 C11 C111 C112 42.0(4) . . . . ?
C110 C111 C112 C113 -2.0(4) . . . . ?
C11 C111 C112 C113 170.7(3) . . . . ?
C111 C112 C113 C114 2.3(4) . . . . ?
C112 C113 C114 C119 178.9(3) . . . . ?
C112 C113 C114 C115 0.1(5) . . . . ?
C111 C110 C115 C116 -177.7(3) . . . . ?
C111 C110 C115 C114 3.2(5) . . . . ?
C119 C114 C115 C110 178.3(3) . . . . ?
C113 C114 C115 C110 -2.8(5) . . . . ?
C119 C114 C115 C116 -0.8(5) . . . . ?
C113 C114 C115 C116 178.0(3) . . . . ?
C110 C115 C116 C117 -179.0(4) . . . . ?
C114 C115 C116 C117 0.1(6) . . . . ?
C115 C116 C117 C118 0.5(6) . . . . ?
C116 C117 C118 C119 -0.2(6) . . . . ?
C117 C118 C119 C114 -0.5(6) . . . . ?
C113 C114 C119 C118 -177.7(3) . . . . ?
C115 C114 C119 C118 1.1(5) . . . . ?
C125 C120 C121 C122 -1.6(5) . . . . ?
C125 C120 C121 C12 172.8(3) . . . . ?
O12 C12 C121 C120 -140.4(3) . . . . ?
C10 C12 C121 C120 36.7(4) . . . . ?
O12 C12 C121 C122 34.1(4) . . . . ?
C10 C12 C121 C122 -148.8(3) . . . . ?
C120 C121 C122 C123 0.6(5) . . . . ?
C12 C121 C122 C123 -174.1(3) . . . . ?
C121 C122 C123 C124 1.5(6) . . . . ?
C122 C123 C124 C125 -2.5(6) . . . . ?
C122 C123 C124 C129 175.7(4) . . . . ?
C123 C124 C125 C126 179.2(4) . . . . ?
C129 C124 C125 C126 0.8(5) . . . . ?
C123 C124 C125 C120 1.4(5) . . . . ?
C129 C124 C125 C120 -176.9(3) . . . . ?
C121 C120 C125 C126 -177.1(3) . . . . ?
C121 C120 C125 C124 0.7(5) . . . . ?
C124 C125 C126 C127 -1.7(5) . . . . ?
C120 C125 C126 C127 176.0(3) . . . . ?
C125 C126 C127 C128 0.5(6) . . . . ?
C126 C127 C128 C129 1.6(7) . . . . ?
C127 C128 C129 C124 -2.4(8) . . . . ?
C123 C124 C129 C128 -177.0(5) . . . . ?
C125 C124 C129 C128 1.2(7) . . . . ?
C105 C100 C101 C102 -2.8(11) . . . . ?
C105 C100 C101 C13 179.0(7) . . . . ?
O13 C13 C101 C100 42.3(8) . . . . ?
C10 C13 C101 C100 -149.1(5) . . . . ?
O13 C13 C101 C102 -135.8(6) . . . . ?
C10 C13 C101 C102 32.8(7) . . . . ?
C100 C101 C102 C103 2.5(11) . . . . ?
C13 C101 C102 C103 -179.5(6) . . . . ?
C101 C102 C103 C104 -0.4(11) . . . . ?
C102 C103 C104 C105 -1.3(13) . . . . ?
C102 C103 C104 C109 179.3(8) . . . . ?
C103 C104 C105 C106 -177.3(10) . . . . ?
C109 C104 C105 C106 2.1(15) . . . . ?
C103 C104 C105 C100 0.9(14) . . . . ?
C109 C104 C105 C100 -179.7(8) . . . . ?
C101 C100 C105 C106 179.4(9) . . . . ?
C101 C100 C105 C104 1.2(13) . . . . ?
C104 C105 C106 C107 -0.9(18) . . . . ?
C100 C105 C106 C107 -179.0(11) . . . . ?
C105 C106 C107 C108 -2(2) . . . . ?
C106 C107 C108 C109 3(2) . . . . ?
C107 C108 C109 C104 -1.3(19) . . . . ?
C103 C104 C109 C108 178.4(10) . . . . ?
C105 C104 C109 C108 -1.0(15) . . . . ?
C135 C130 C131 C132 0.5(10) . . . . ?
C135 C130 C131 C13 173.7(5) . . . . ?
O13 C13 C131 C130 -137.7(5) . . . . ?
C10 C13 C131 C130 48.9(7) . . . . ?
O13 C13 C131 C132 35.1(8) . . . . ?
C10 C13 C131 C132 -138.4(6) . . . . ?
C130 C131 C132 C133 -1.6(11) . . . . ?
C13 C131 C132 C133 -173.9(6) . . . . ?
C131 C132 C133 C134 2.4(12) . . . . ?
C132 C133 C134 C139 177.5(9) . . . . ?
C132 C133 C134 C135 -1.9(13) . . . . ?
C131 C130 C135 C136 -179.3(7) . . . . ?
C131 C130 C135 C134 -0.1(10) . . . . ?
C139 C134 C135 C136 0.5(12) . . . . ?
C133 C134 C135 C136 180.0(7) . . . . ?
C139 C134 C135 C130 -178.7(8) . . . . ?
C133 C134 C135 C130 0.7(12) . . . . ?
C130 C135 C136 C137 179.3(7) . . . . ?
C134 C135 C136 C137 0.1(11) . . . . ?
C135 C136 C137 C138 -0.4(12) . . . . ?
C136 C137 C138 C139 0.1(15) . . . . ?
C137 C138 C139 C134 0.6(16) . . . . ?
C135 C134 C139 C138 -0.9(15) . . . . ?
C133 C134 C139 C138 179.7(10) . . . . ?
Sm1 O21 C21 C20 -48.4(4) . . . . ?
Sm1 O21 C21 C211 132.2(3) . . . . ?
Sm1 O21 C21 C201 119.5(7) . . . . ?
C23 C20 C21 O21 13.2(4) . . . . ?
C22 C20 C21 O21 -165.0(3) . . . . ?
C23 C20 C21 C211 -167.6(4) . . . . ?
C22 C20 C21 C211 14.3(5) . . . . ?
C23 C20 C21 C201 -155.8(7) . . . . ?
C22 C20 C21 C201 26.1(8) . . . . ?
C21 C20 C22 O22 49.9(4) . . . . ?
C23 C20 C22 O22 -128.2(3) . . . . ?
C21 C20 C22 C221 -128.3(3) . . . . ?
C23 C20 C22 C221 53.5(4) . . . . ?
Sm1 O23 C23 C20 -16.3(4) . . . . ?
Sm1 O23 C23 C231 161.82(19) . . . . ?
C21 C20 C23 O23 18.2(4) . . . . ?
C22 C20 C23 O23 -163.6(3) . . . . ?
C21 C20 C23 C231 -159.7(3) . . . . ?
C22 C20 C23 C231 18.4(4) . . . . ?
C205 C200 C201 C202 0(2) . . . . ?
C205 C200 C201 C21 -173.4(9) . . . . ?
O21 C21 C201 C200 34.7(15) . . . . ?
C20 C21 C201 C200 -156.3(10) . . . . ?
O21 C21 C201 C202 -138.0(13) . . . . ?
C20 C21 C201 C202 31.0(18) . . . . ?
C200 C201 C202 C203 -1(2) . . . . ?
C21 C201 C202 C203 171.5(12) . . . . ?
C201 C202 C203 C204 2.1(17) . . . . ?
C202 C203 C204 C205 -3.0(14) . . . . ?
C202 C203 C204 C209 179.9(9) . . . . ?
C203 C204 C205 C206 -177.4(9) . . . . ?
C209 C204 C205 C206 -0.3(15) . . . . ?
C203 C204 C205 C200 2.3(14) . . . . ?
C209 C204 C205 C200 179.3(9) . . . . ?
C201 C200 C205 C204 -0.7(17) . . . . ?
C201 C200 C205 C206 179.0(13) . . . . ?
C204 C205 C206 C207 -1.3(16) . . . . ?
C200 C205 C206 C207 179.1(10) . . . . ?
C205 C206 C207 C208 2.6(17) . . . . ?
C206 C207 C208 C209 -2.3(18) . . . . ?
C207 C208 C209 C204 0.7(16) . . . . ?
C205 C204 C209 C208 0.7(15) . . . . ?
C203 C204 C209 C208 177.8(9) . . . . ?
C215 C210 C211 C212 0.5(10) . . . . ?
C215 C210 C211 C21 170.9(5) . . . . ?
O21 C21 C211 C210 -140.0(6) . . . . ?
C20 C21 C211 C210 40.7(9) . . . . ?
O21 C21 C211 C212 30.2(8) . . . . ?
C20 C21 C211 C212 -149.1(5) . . . . ?
C210 C211 C212 C213 -1.4(10) . . . . ?
C21 C211 C212 C213 -172.0(5) . . . . ?
C211 C212 C213 C214 0.9(9) . . . . ?
C212 C213 C214 C215 0.5(7) . . . . ?
C212 C213 C214 C219 179.1(5) . . . . ?
C213 C214 C215 C216 178.7(4) . . . . ?
C219 C214 C215 C216 0.1(7) . . . . ?
C213 C214 C215 C210 -1.4(7) . . . . ?
C219 C214 C215 C210 -180.0(4) . . . . ?
C211 C210 C215 C216 -179.2(6) . . . . ?
C211 C210 C215 C214 0.9(8) . . . . ?
C214 C215 C216 C217 0.2(7) . . . . ?
C210 C215 C216 C217 -179.7(4) . . . . ?
C215 C216 C217 C218 -0.3(7) . . . . ?
C216 C217 C218 C219 -0.1(7) . . . . ?
C217 C218 C219 C214 0.5(8) . . . . ?
C213 C214 C219 C218 -179.0(5) . . . . ?
C215 C214 C219 C218 -0.5(7) . . . . ?
C225 C220 C221 C222 -2.8(5) . . . . ?
C225 C220 C221 C22 172.9(3) . . . . ?
O22 C22 C221 C220 -150.8(3) . . . . ?
C20 C22 C221 C220 27.5(4) . . . . ?
O22 C22 C221 C222 24.8(5) . . . . ?
C20 C22 C221 C222 -156.9(3) . . . . ?
C220 C221 C222 C223 1.6(5) . . . . ?
C22 C221 C222 C223 -174.1(3) . . . . ?
C221 C222 C223 C224 1.0(6) . . . . ?
C222 C223 C224 C229 176.0(4) . . . . ?
C222 C223 C224 C225 -2.3(6) . . . . ?
C221 C220 C225 C226 -176.2(3) . . . . ?
C221 C220 C225 C224 1.4(5) . . . . ?
C223 C224 C225 C220 1.2(5) . . . . ?
C229 C224 C225 C220 -177.3(3) . . . . ?
C223 C224 C225 C226 178.8(3) . . . . ?
C229 C224 C225 C226 0.4(5) . . . . ?
C220 C225 C226 C227 177.0(4) . . . . ?
C224 C225 C226 C227 -0.6(5) . . . . ?
C225 C226 C227 C228 0.3(6) . . . . ?
C226 C227 C228 C229 0.2(7) . . . . ?
C227 C228 C229 C224 -0.4(7) . . . . ?
C223 C224 C229 C228 -178.3(4) . . . . ?
C225 C224 C229 C228 0.1(6) . . . . ?
C235 C230 C231 C232 0.2(4) . . . . ?
C235 C230 C231 C23 -174.2(3) . . . . ?
O23 C23 C231 C230 20.4(4) . . . . ?
C20 C23 C231 C230 -161.5(3) . . . . ?
O23 C23 C231 C232 -153.9(3) . . . . ?
C20 C23 C231 C232 24.2(4) . . . . ?
C230 C231 C232 C233 1.6(4) . . . . ?
C23 C231 C232 C233 175.7(3) . . . . ?
C231 C232 C233 C234 -2.5(5) . . . . ?
C232 C233 C234 C239 -177.0(3) . . . . ?
C232 C233 C234 C235 1.5(5) . . . . ?
C231 C230 C235 C234 -1.1(5) . . . . ?
C231 C230 C235 C236 176.8(3) . . . . ?
C233 C234 C235 C230 0.2(5) . . . . ?
C239 C234 C235 C230 178.8(3) . . . . ?
C233 C234 C235 C236 -177.8(3) . . . . ?
C239 C234 C235 C236 0.8(5) . . . . ?
C230 C235 C236 C237 -178.0(4) . . . . ?
C234 C235 C236 C237 -0.1(5) . . . . ?
C235 C236 C237 C238 0.2(6) . . . . ?
C236 C237 C238 C239 -1.1(7) . . . . ?
C237 C238 C239 C234 1.9(7) . . . . ?
C233 C234 C239 C238 176.8(4) . . . . ?
C235 C234 C239 C238 -1.8(6) . . . . ?
Sm1 O31 C31 C30 -50.5(4) . . . . ?
Sm1 O31 C31 C301 135.1(4) . . . . ?
Sm1 O31 C31 C311 116.5(4) . . . . ?
C33 C30 C31 O31 9.0(5) . . . . ?
C32 C30 C31 O31 -168.6(3) . . . . ?
C33 C30 C31 C301 -178.1(5) . . . . ?
C32 C30 C31 C301 4.3(7) . . . . ?
C33 C30 C31 C311 -158.4(4) . . . . ?
C32 C30 C31 C311 24.0(5) . . . . ?
C31 C30 C32 O32 45.8(5) . . . . ?
C33 C30 C32 O32 -131.8(4) . . . . ?
C31 C30 C32 C321 -131.4(4) . . . . ?
C33 C30 C32 C321 51.0(5) . . . . ?
Sm1 O33 C33 C30 13.8(5) . . . . ?
Sm1 O33 C33 C331 -168.08(19) . . . . ?
C31 C30 C33 O33 10.5(5) . . . . ?
C32 C30 C33 O33 -171.9(3) . . . . ?
C31 C30 C33 C331 -167.5(3) . . . . ?
C32 C30 C33 C331 10.1(5) . . . . ?
C305 C300 C301 C302 -2.2(12) . . . . ?
C305 C300 C301 C31 163.7(6) . . . . ?
O31 C31 C301 C300 -132.0(6) . . . . ?
C30 C31 C301 C300 54.0(9) . . . . ?
O31 C31 C301 C302 33.4(9) . . . . ?
C30 C31 C301 C302 -140.6(7) . . . . ?
C300 C301 C302 C303 1.5(12) . . . . ?
C31 C301 C302 C303 -162.9(7) . . . . ?
C301 C302 C303 C304 2.0(12) . . . . ?
C302 C303 C304 C309 176.1(8) . . . . ?
C302 C303 C304 C305 -4.6(13) . . . . ?
C309 C304 C305 C306 0.1(13) . . . . ?
C303 C304 C305 C306 -179.2(8) . . . . ?
C309 C304 C305 C300 -176.9(8) . . . . ?
C303 C304 C305 C300 3.9(13) . . . . ?
C301 C300 C305 C306 -177.5(7) . . . . ?
C301 C300 C305 C304 -0.5(11) . . . . ?
C304 C305 C306 C307 0.1(12) . . . . ?
C300 C305 C306 C307 177.0(7) . . . . ?
C305 C306 C307 C308 -0.3(13) . . . . ?
C306 C307 C308 C309 0.3(15) . . . . ?
C307 C308 C309 C304 -0.1(15) . . . . ?
C305 C304 C309 C308 -0.1(15) . . . . ?
C303 C304 C309 C308 179.1(9) . . . . ?
C315 C310 C311 C312 1.6(11) . . . . ?
C315 C310 C311 C31 -170.6(6) . . . . ?
O31 C31 C311 C310 37.4(7) . . . . ?
C30 C31 C311 C310 -154.5(5) . . . . ?
O31 C31 C311 C312 -134.4(6) . . . . ?
C30 C31 C311 C312 33.7(8) . . . . ?
C310 C311 C312 C313 -2.0(10) . . . . ?
C31 C311 C312 C313 169.3(6) . . . . ?
C311 C312 C313 C314 0.3(10) . . . . ?
C312 C313 C314 C315 1.7(11) . . . . ?
C312 C313 C314 C319 -178.9(7) . . . . ?
C313 C314 C315 C316 179.2(7) . . . . ?
C319 C314 C315 C316 -0.2(11) . . . . ?
C313 C314 C315 C310 -2.1(11) . . . . ?
C319 C314 C315 C310 178.5(7) . . . . ?
C311 C310 C315 C316 179.1(7) . . . . ?
C311 C310 C315 C314 0.5(11) . . . . ?
C314 C315 C316 C317 1.1(12) . . . . ?
C310 C315 C316 C317 -177.5(7) . . . . ?
C315 C316 C317 C318 -1.6(12) . . . . ?
C316 C317 C318 C319 1.1(14) . . . . ?
C317 C318 C319 C314 -0.2(14) . . . . ?
C313 C314 C319 C318 -179.7(8) . . . . ?
C315 C314 C319 C318 -0.3(12) . . . . ?
C325 C320 C321 C322 -0.3(6) . . . . ?
C325 C320 C321 C32 176.4(3) . . . . ?
O32 C32 C321 C320 -148.4(4) . . . . ?
C30 C32 C321 C320 28.9(5) . . . . ?
O32 C32 C321 C322 28.4(5) . . . . ?
C30 C32 C321 C322 -154.4(4) . . . . ?
C320 C321 C322 C323 -1.2(7) . . . . ?
C32 C321 C322 C323 -178.0(4) . . . . ?
C321 C322 C323 C324 2.2(8) . . . . ?
C322 C323 C324 C325 -1.6(8) . . . . ?
C322 C323 C324 C329 179.0(5) . . . . ?
C323 C324 C325 C326 179.4(5) . . . . ?
C329 C324 C325 C326 -1.2(7) . . . . ?
C323 C324 C325 C320 0.1(7) . . . . ?
C329 C324 C325 C320 179.5(4) . . . . ?
C321 C320 C325 C326 -178.4(4) . . . . ?
C321 C320 C325 C324 0.9(6) . . . . ?
C324 C325 C326 C327 -0.7(7) . . . . ?
C320 C325 C326 C327 178.5(4) . . . . ?
C325 C326 C327 C328 1.4(8) . . . . ?
C326 C327 C328 C329 0.0(10) . . . . ?
C327 C328 C329 C324 -2.0(9) . . . . ?
C323 C324 C329 C328 -178.1(6) . . . . ?
C325 C324 C329 C328 2.5(7) . . . . ?
C335 C330 C331 C332 0.5(5) . . . . ?
C335 C330 C331 C33 -173.7(3) . . . . ?
O33 C33 C331 C330 41.8(4) . . . . ?
C30 C33 C331 C330 -140.0(3) . . . . ?
O33 C33 C331 C332 -132.2(3) . . . . ?
C30 C33 C331 C332 46.0(4) . . . . ?
C330 C331 C332 C333 -2.7(5) . . . . ?
C33 C331 C332 C333 171.2(3) . . . . ?
C331 C332 C333 C334 2.6(5) . . . . ?
C332 C333 C334 C335 -0.3(5) . . . . ?
C332 C333 C334 C339 -179.6(4) . . . . ?
C333 C334 C335 C336 -179.9(3) . . . . ?
C339 C334 C335 C336 -0.5(5) . . . . ?
C333 C334 C335 C330 -1.9(5) . . . . ?
C339 C334 C335 C330 177.5(3) . . . . ?
C331 C330 C335 C334 1.8(5) . . . . ?
C331 C330 C335 C336 179.8(3) . . . . ?
C334 C335 C336 C337 -0.7(6) . . . . ?
C330 C335 C336 C337 -178.6(4) . . . . ?
C335 C336 C337 C338 0.8(6) . . . . ?
C336 C337 C338 C339 0.4(7) . . . . ?
C337 C338 C339 C334 -1.7(6) . . . . ?
C335 C334 C339 C338 1.7(6) . . . . ?
C333 C334 C339 C338 -178.9(4) . . . . ?
C4 S1 O1 Sm1 -126.8(2) . . . . ?
C3 S1 O1 Sm1 -23.0(3) . . . . ?
C1 S2 O2 Sm1 -177.4(2) . . . . ?
C2 S2 O2 Sm1 80.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B O32 0.98 2.62 3.186(4) 116.9 2_676 yes
C5^a H5C^a O33 0.98 2.66 3.499(9) 143.6 1_455 yes
C6^a H6B^a S2 0.98 3.02 3.652(10) 123.6 1_455 yes

_refine_diff_density_max         1.876
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.109

