# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_170807F
_database_code_depnum_ccdc_archive 'CCDC 1951748'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT971_170807F             
;
PROBLEM: Check Calcd Resid. Dens.  1.00A   From Gd6             7.37 eA-3 
          
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

_vrf_PLAT975_170807F             
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From O22W            2.24 eA-3 
          
RESPONSE: Could be result of the unresolved minor disorder.
;

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

# 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         
'C112 H120 Gd2 Na2 O84 S16,C56 H69.333 Gd2 O46.667 S8,2(C28 H20 O16 S4),H28 Gd2 O14,6(C16 H20 N4),41.333(H2 O)'
_chemical_formula_sum            'C320 H460 Gd6 N24 Na2 O218 S32'
_chemical_formula_weight         10146.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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                   17.6570(5)
_cell_length_b                   21.7188(5)
_cell_length_c                   27.9006(5)
_cell_angle_alpha                97.688(2)
_cell_angle_beta                 100.408(2)
_cell_angle_gamma                98.551(2)
_cell_volume                     10263.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25203
_cell_measurement_theta_min      2.138
_cell_measurement_theta_max      67.139
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0726711
_diffrn_orient_matrix_UB_12      -0.0318122
_diffrn_orient_matrix_UB_13      0.0023972
_diffrn_orient_matrix_UB_21      -0.0533017
_diffrn_orient_matrix_UB_22      -0.0652976
_diffrn_orient_matrix_UB_23      -0.0147409
_diffrn_orient_matrix_UB_31      -0.0016388
_diffrn_orient_matrix_UB_32      0.0036876
_diffrn_orient_matrix_UB_33      -0.0549273

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             5210
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    8.679
_shelx_estimated_absorpt_T_min   0.229
_shelx_estimated_absorpt_T_max   0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65938
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            100035
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.585
_diffrn_reflns_theta_max         67.351
_diffrn_reflns_theta_full        67.351
_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             36345
_reflns_number_gt                28463
_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)'
_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)+(0.0600P)²+60.0000P] 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         36345
_refine_ls_number_parameters     2934
_refine_ls_number_restraints     410
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.2561
_refine_ls_wR_factor_gt          0.2410
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_restrained_S_all      1.453
_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 0.56357(6) 0.50749(5) 0.48970(4) 0.0297(2) Uani 0.5 1 d D . P A 1
O11W O 0.5380(7) 0.5791(5) 0.5565(3) 0.032(2) Uani 0.5 1 d D U P A 1
O12W O 0.4556(5) 0.4421(5) 0.5105(4) 0.034(3) Uani 0.5 1 d D U P A 1
O13W O 0.4454(6) 0.5454(7) 0.4580(5) 0.053(4) Uani 0.5 1 d D U P A 1
O14W O 0.5942(9) 0.5233(6) 0.4101(3) 0.048(2) Uani 0.5 1 d D U P A 1
O15W O 0.6578(8) 0.6051(5) 0.5055(5) 0.048(2) Uani 0.5 1 d D U P A 1
O16W O 0.6093(7) 0.4717(5) 0.5664(3) 0.034(3) Uani 0.5 1 d D U P A 1
O17W O 0.5414(10) 0.4040(5) 0.4414(6) 0.067(4) Uani 0.5 1 d D U P A 1
O18W O 0.6530(7) 0.4367(6) 0.4711(5) 0.048(3) Uani 0.5 1 d D U P A 1
Gd2 Gd 0.47942(7) 0.45585(5) 0.00339(4) 0.0378(3) Uani 0.5 1 d D . P B 1
O21W O 0.3435(6) 0.3961(6) -0.0345(5) 0.034(3) Uani 0.5 1 d D U P B 1
O22W O 0.3955(6) 0.5196(6) 0.0433(5) 0.041(3) Uani 0.5 1 d D U P B 1
O23W O 0.4451(10) 0.3947(6) 0.0698(5) 0.057(4) Uani 0.5 1 d D U P B 1
O24W O 0.5206(7) 0.3476(5) -0.0090(5) 0.048(3) Uani 0.5 1 d D U P B 1
O25W O 0.4180(10) 0.5227(7) -0.0552(6) 0.074(5) Uani 0.5 1 d D U P B 1
O26W O 0.5387(10) 0.5686(5) 0.0396(7) 0.069(5) Uani 0.5 1 d D U P B 1
Gd3 Gd 0.05783(11) 0.53401(9) -0.10174(7) 0.0427(4) Uani 0.3333 1 d . . P C 1
O31W O 0.0785(15) 0.4700(12) -0.0373(9) 0.059(6) Uani 0.3333 1 d . . P C 1
O32W O -0.0622(4) 0.4700(4) -0.1736(3) 0.0175(18) Uani 1 1 d . U . C 1
O33W O -0.0243(17) 0.5655(15) -0.1612(14) 0.073(9) Uani 0.3333 1 d . . P C 1
O34W O 0.1215(15) 0.6246(12) -0.1282(10) 0.066(7) Uani 0.3333 1 d . . P C 1
Gd4 Gd 1.13423(7) 0.59456(6) 0.41446(4) 0.0315(2) Uani 0.5708(14) 1 d D . P D 1
O41W O 1.0124(6) 0.6283(6) 0.3841(5) 0.044(3) Uani 0.5708(14) 1 d D . P D 1
O42W O 1.2310(7) 0.6745(7) 0.4701(5) 0.056(3) Uani 0.5708(14) 1 d D . P D 1
O43W O 1.1954(8) 0.5328(6) 0.4701(4) 0.057(3) Uani 0.5708(14) 1 d D . P D 1
O44W O 1.2527(6) 0.5707(6) 0.3912(5) 0.054(3) Uani 0.5708(14) 1 d D . P D 1
O45W O 1.0478(6) 0.4968(4) 0.4093(4) 0.045(2) Uani 0.5708(14) 1 d D . P D 1
O46W O 1.0929(7) 0.5517(6) 0.3277(3) 0.044(2) Uani 0.5708(14) 1 d D . P D 1
O47W O 1.1720(8) 0.6793(5) 0.3711(4) 0.043(3) Uani 0.5708(14) 1 d D . P D 1
Gd5 Gd 0.03016(8) 0.52621(7) 0.16759(5) 0.0337(3) Uani 0.6667 1 d D . P E 2
O51W O 0.0986(8) 0.6206(4) 0.1428(4) 0.067(3) Uani 0.6667 1 d D U P E 2
O52W O 0.1422(5) 0.5829(4) 0.2334(3) 0.043(2) Uani 0.6667 1 d D U P E 2
O53W O 0.0530(6) 0.4692(5) 0.2375(3) 0.042(2) Uani 0.6667 1 d D U P E 2
O54W O -0.0948(5) 0.4907(4) 0.1908(4) 0.048(3) Uani 0.6667 1 d D U P E 2
O55W O -0.0792(5) 0.5548(4) 0.1129(3) 0.043(2) Uani 0.6667 1 d D U P E 2
O56W O 0.0405(7) 0.5010(5) 0.0802(3) 0.052(3) Uani 0.6667 1 d D U P E 2
O57W O -0.0127(7) 0.4134(3) 0.1345(4) 0.039(2) Uani 0.6667 1 d D U P E 2
O58W O 0.1535(5) 0.4874(5) 0.1650(5) 0.063(3) Uani 0.6667 1 d D U P E 2
Gd6 Gd 1.11297(10) 0.60855(8) 0.39860(6) 0.0315(2) Uani 0.4292(14) 1 d . . P D
2
O61W O 1.0005(11) 0.6594(8) 0.3902(7) 0.044(3) Uani 0.4292(14) 1 d . . P D 2
O62W O 1.2349(10) 0.6644(11) 0.4444(7) 0.056(3) Uani 0.4292(14) 1 d . . P D 2
O63W O 1.1628(10) 0.5173(9) 0.4139(7) 0.057(3) Uani 0.4292(14) 1 d . . P D 2
O64W O 1.2004(10) 0.5894(8) 0.3447(7) 0.054(3) Uani 0.4292(14) 1 d . . P D 2
O65W O 1.0081(10) 0.5342(7) 0.4158(6) 0.045(2) Uani 0.4292(14) 1 d . . P D 2
O66W O 1.0329(9) 0.5589(8) 0.3216(5) 0.044(2) Uani 0.4292(14) 1 d . . P D 2
O67W O 1.1428(10) 0.7053(8) 0.3688(6) 0.043(3) Uani 0.4292(14) 1 d . . P D 2
O11 O 0.5920(4) 0.8784(3) 0.2463(3) 0.0535(19) Uani 1 1 d . . . . .
H11 H 0.638145 0.872128 0.248207 0.080 Uiso 1 1 calc R U . . .
C110 C 0.6348(7) 0.8034(5) 0.1631(4) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.625751 0.790593 0.126823 0.065 Uiso 1 1 calc R U . . .
H11B H 0.654960 0.849343 0.170981 0.065 Uiso 1 1 calc R U . . .
C111 C 0.5411(6) 0.8254(4) 0.2208(4) 0.044(2) Uani 1 1 d . . . . .
C112 C 0.4722(6) 0.8107(4) 0.2371(4) 0.043(2) Uani 1 1 d . . . . .
C113 C 0.4198(7) 0.7578(4) 0.2128(4) 0.052(3) Uani 1 1 d . . . . .
H113 H 0.371681 0.747482 0.223098 0.062 Uiso 1 1 calc R U . . .
C114 C 0.4355(6) 0.7195(4) 0.1738(3) 0.053(3) Uani 1 1 d D . . . .
C115 C 0.5026(7) 0.7359(5) 0.1564(4) 0.053(3) Uani 1 1 d . . . . .
H115 H 0.511242 0.710620 0.127989 0.064 Uiso 1 1 calc R U . . .
C116 C 0.5584(6) 0.7893(5) 0.1799(4) 0.045(2) Uani 1 1 d . . . . .
S11 S 0.3698(2) 0.64916(12) 0.14534(12) 0.0708(10) Uani 1 1 d D . . . .
O111 O 0.3227(7) 0.6675(5) 0.1015(4) 0.078(2) Uani 0.602(9) 1 d D . P F 1
O112 O 0.4254(6) 0.6079(4) 0.1258(5) 0.078(2) Uani 0.602(9) 1 d D . P F 1
O113 O 0.3398(8) 0.6227(5) 0.1849(4) 0.078(2) Uani 0.602(9) 1 d D . P F 1
O114 O 0.3823(11) 0.6044(5) 0.1813(6) 0.078(2) Uani 0.398(9) 1 d D . P F 2
O115 O 0.2899(5) 0.6661(7) 0.1453(8) 0.078(2) Uani 0.398(9) 1 d D . P F 2
O116 O 0.3860(10) 0.6321(7) 0.0965(4) 0.078(2) Uani 0.398(9) 1 d D . P F 2
O12 O 0.6141(4) 0.8937(3) 0.3457(2) 0.0367(14) Uani 1 1 d . . . . .
H12 H 0.609382 0.890706 0.314891 0.055 Uiso 1 1 calc R U . . .
C120 C 0.4568(6) 0.8507(4) 0.2824(4) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.482553 0.895055 0.284830 0.053 Uiso 1 1 calc R U . . .
H12B H 0.399874 0.849735 0.279115 0.053 Uiso 1 1 calc R U . . .
C121 C 0.5641(6) 0.8450(4) 0.3563(4) 0.037(2) Uani 1 1 d . . . . .
C122 C 0.5916(5) 0.8192(4) 0.3971(4) 0.038(2) Uani 1 1 d . . . . .
C123 C 0.5417(6) 0.7715(5) 0.4102(4) 0.048(2) Uani 1 1 d . . . . .
H123 H 0.559032 0.752603 0.438047 0.058 Uiso 1 1 calc R U . . .
C124 C 0.4650(5) 0.7513(5) 0.3818(3) 0.050(3) Uani 1 1 d D . . . .
C125 C 0.4387(6) 0.7770(5) 0.3422(4) 0.050(3) Uani 1 1 d . . . . .
H125 H 0.386935 0.762490 0.323669 0.060 Uiso 1 1 calc R U . . .
C126 C 0.4880(6) 0.8256(4) 0.3281(4) 0.042(2) Uani 1 1 d . . . . .
S12 S 0.40255(15) 0.68973(15) 0.39973(13) 0.0680(10) Uani 1 1 d D . . . .
O121 O 0.3936(10) 0.7152(6) 0.4502(4) 0.072(2) Uani 0.68(3) 1 d D . P G 1
O122 O 0.3303(6) 0.6743(7) 0.3611(5) 0.072(2) Uani 0.68(3) 1 d D . P G 1
O123 O 0.4460(7) 0.6355(5) 0.3996(7) 0.072(2) Uani 0.68(3) 1 d D . P G 1
O124 O 0.3668(17) 0.7227(8) 0.4383(10) 0.072(2) Uani 0.32(3) 1 d D . P G 2
O125 O 0.3475(15) 0.6579(12) 0.3523(5) 0.072(2) Uani 0.32(3) 1 d D . P G 2
O126 O 0.4565(9) 0.6479(11) 0.4199(13) 0.072(2) Uani 0.32(3) 1 d D . P G 2
O13 O 0.7606(4) 0.8686(3) 0.3500(2) 0.0366(14) Uani 1 1 d . . . . .
H13 H 0.714625 0.875120 0.349015 0.055 Uiso 1 1 calc R U . . .
C130 C 0.6756(6) 0.8374(5) 0.4263(3) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.694913 0.882424 0.425579 0.047 Uiso 1 1 calc R U . . .
H13B H 0.676462 0.832654 0.461174 0.047 Uiso 1 1 calc R U . . .
C131 C 0.7687(5) 0.8138(4) 0.3686(3) 0.0305(18) Uani 1 1 d . . . . .
C132 C 0.8170(5) 0.7758(4) 0.3489(3) 0.0330(19) Uani 1 1 d . . . . .
C133 C 0.8242(5) 0.7197(4) 0.3665(3) 0.037(2) Uani 1 1 d . . . . .
H133 H 0.855578 0.692940 0.352857 0.044 Uiso 1 1 calc R U . . .
C134 C 0.7867(4) 0.7014(4) 0.4037(3) 0.038(2) Uani 1 1 d D . . . .
C135 C 0.7403(5) 0.7402(4) 0.4231(3) 0.038(2) Uani 1 1 d . . . . .
H135 H 0.714821 0.728058 0.448468 0.045 Uiso 1 1 calc R U . . .
C136 C 0.7301(5) 0.7975(4) 0.4060(3) 0.0335(19) Uani 1 1 d . . . . .
S13 S 0.78815(15) 0.62489(11) 0.41858(10) 0.0498(6) Uani 1 1 d D . . . .
O131 O 0.8738(4) 0.6182(5) 0.4273(4) 0.0413(14) Uani 0.574(10) 1 d D . P H 1
O132 O 0.7658(7) 0.6267(5) 0.4676(3) 0.0413(14) Uani 0.574(10) 1 d D . P H 1
O133 O 0.7387(7) 0.5792(4) 0.3797(3) 0.0413(14) Uani 0.574(10) 1 d D . P H 1
O134 O 0.8526(7) 0.6031(5) 0.3978(6) 0.0413(14) Uani 0.426(10) 1 d D . P H 2
O135 O 0.7863(9) 0.6299(6) 0.4710(3) 0.0413(14) Uani 0.426(10) 1 d D . P H 2
O136 O 0.7082(6) 0.5885(5) 0.3865(5) 0.0413(14) Uani 0.426(10) 1 d D . P H 2
O14 O 0.7469(4) 0.8591(3) 0.2485(2) 0.0465(17) Uani 1 1 d . . . . .
H14 H 0.750777 0.864784 0.279310 0.070 Uiso 1 1 calc R U . . .
C140 C 0.8535(5) 0.7914(5) 0.3062(3) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.902958 0.774657 0.307879 0.046 Uiso 1 1 calc R U . . .
H14B H 0.866047 0.837785 0.308489 0.046 Uiso 1 1 calc R U . . .
C141 C 0.7473(6) 0.7960(4) 0.2316(3) 0.038(2) Uani 1 1 d . . . . .
C142 C 0.6945(6) 0.7689(5) 0.1877(3) 0.042(2) Uani 1 1 d . . . . .
C143 C 0.6934(6) 0.7051(5) 0.1697(3) 0.042(2) Uani 1 1 d . . . . .
H143 H 0.658810 0.685551 0.139551 0.050 Uiso 1 1 calc R U . . .
C144 C 0.7414(5) 0.6702(4) 0.1948(3) 0.037(2) Uani 1 1 d . . . . .
C145 C 0.7946(5) 0.6992(4) 0.2387(3) 0.0331(19) Uani 1 1 d . . . . .
H145 H 0.828166 0.675402 0.255853 0.040 Uiso 1 1 calc R U . . .
C146 C 0.7981(5) 0.7629(4) 0.2571(3) 0.035(2) Uani 1 1 d . . . . .
S14 S 0.73574(14) 0.58890(11) 0.17162(8) 0.0418(5) Uani 1 1 d . . . . .
O141 O 0.7697(6) 0.5856(4) 0.1279(3) 0.083(3) Uani 1 1 d . . . . .
O142 O 0.7787(5) 0.5607(4) 0.2091(3) 0.065(2) Uani 1 1 d . . . . .
O143 O 0.6527(4) 0.5625(3) 0.1587(3) 0.0545(19) Uani 1 1 d . . . . .
O21 O 0.3204(3) 0.1157(3) 0.2487(2) 0.0300(12) Uani 1 1 d . . . . .
H21 H 0.317558 0.108071 0.218056 0.045 Uiso 1 1 calc R U . . .
C210 C 0.3043(5) 0.2077(4) 0.3238(3) 0.0276(17) Uani 1 1 d . . . . .
H21A H 0.270524 0.165485 0.315823 0.033 Uiso 1 1 calc R U . . .
H21B H 0.312426 0.222067 0.359821 0.033 Uiso 1 1 calc R U . . .
C211 C 0.3890(4) 0.1573(4) 0.2707(3) 0.0240(16) Uani 1 1 d . . . . .
C212 C 0.4588(5) 0.1563(3) 0.2550(3) 0.0241(16) Uani 1 1 d . . . . .
C213 C 0.5248(5) 0.1991(4) 0.2811(3) 0.0262(17) Uani 1 1 d . . . . .
H213 H 0.573630 0.198161 0.271485 0.031 Uiso 1 1 calc R U . . .
C214 C 0.5202(4) 0.2430(4) 0.3210(3) 0.0255(16) Uani 1 1 d . . . . .
C215 C 0.4486(5) 0.2454(4) 0.3352(3) 0.0259(16) Uani 1 1 d . . . . .
H215 H 0.445159 0.276316 0.361835 0.031 Uiso 1 1 calc R U . . .
C216 C 0.3825(4) 0.2025(4) 0.3101(3) 0.0241(16) Uani 1 1 d . . . . .
S21 S 0.60372(11) 0.29743(10) 0.35328(8) 0.0304(4) Uani 1 1 d . . . . .
O211 O 0.6210(4) 0.2807(4) 0.4026(3) 0.0496(17) Uani 1 1 d . . . . .
O212 O 0.5828(3) 0.3598(3) 0.3546(2) 0.0376(14) Uani 1 1 d . . . . .
O213 O 0.6661(3) 0.2889(3) 0.3270(2) 0.0362(14) Uani 1 1 d . . . . .
O22 O 0.3279(3) 0.1072(3) 0.1416(2) 0.0317(13) Uani 1 1 d . . . . .
H22 H 0.287464 0.123589 0.139225 0.048 Uiso 1 1 calc R U . . .
C220 C 0.4679(5) 0.1150(4) 0.2079(3) 0.0274(17) Uani 1 1 d . . . . .
H22A H 0.519198 0.101007 0.213670 0.033 Uiso 1 1 calc R U . . .
H22B H 0.426380 0.077000 0.199493 0.033 Uiso 1 1 calc R U . . .
C221 C 0.3890(5) 0.1496(3) 0.1345(3) 0.0254(16) Uani 1 1 d . . . . .
C222 C 0.3797(5) 0.1859(4) 0.0967(3) 0.0255(16) Uani 1 1 d . . . . .
C223 C 0.4455(5) 0.2250(4) 0.0897(3) 0.0249(16) Uani 1 1 d . . . . .
H223 H 0.440224 0.250713 0.064722 0.030 Uiso 1 1 calc R U . . .
C224 C 0.5185(5) 0.2270(4) 0.1188(3) 0.0252(16) Uani 1 1 d . . . . .
C225 C 0.5273(5) 0.1909(4) 0.1564(3) 0.0271(17) Uani 1 1 d . . . . .
H225 H 0.577570 0.192778 0.176244 0.033 Uiso 1 1 calc R U . . .
C226 C 0.4624(5) 0.1520(3) 0.1653(3) 0.0254(16) Uani 1 1 d . . . . .
S22 S 0.59890(12) 0.27851(10) 0.10779(8) 0.0342(5) Uani 1 1 d . . . . .
O221 O 0.6029(5) 0.2610(4) 0.0566(2) 0.060(2) Uani 1 1 d . . . . .
O222 O 0.6672(4) 0.2737(4) 0.1421(2) 0.0470(17) Uani 1 1 d . . . . .
O223 O 0.5796(5) 0.3413(4) 0.1159(4) 0.072(3) Uani 1 1 d . . . . .
O23 O 0.2048(3) 0.1647(2) 0.1327(2) 0.0276(12) Uani 1 1 d . . . . .
H23 H 0.206453 0.169706 0.163239 0.041 Uiso 1 1 calc R U . . .
C230 C 0.3005(5) 0.1835(4) 0.0630(3) 0.0278(17) Uani 1 1 d . . . . .
H23A H 0.308649 0.189655 0.029686 0.033 Uiso 1 1 calc R U . . .
H23B H 0.268391 0.141118 0.059907 0.033 Uiso 1 1 calc R U . . .
C231 C 0.2098(4) 0.2226(4) 0.1170(3) 0.0265(17) Uani 1 1 d . . . . .
C232 C 0.1686(5) 0.2675(4) 0.1351(3) 0.0295(17) Uani 1 1 d . . . . .
C233 C 0.1741(6) 0.3243(5) 0.1175(4) 0.041(2) Uani 1 1 d . . . . .
H233 H 0.146927 0.355792 0.129363 0.049 Uiso 1 1 calc R U . . .
C234 C 0.2191(5) 0.3355(5) 0.0824(3) 0.050(3) Uani 1 1 d D . . . .
C235 C 0.2603(5) 0.2901(4) 0.0659(4) 0.038(2) Uani 1 1 d . . . . .
H235 H 0.292412 0.298710 0.042856 0.046 Uiso 1 1 calc R U . . .
C236 C 0.2558(5) 0.2333(4) 0.0821(3) 0.0278(17) Uani 1 1 d . . . . .
S23 S 0.2319(2) 0.40995(14) 0.06357(13) 0.0736(10) Uani 1 1 d D . . . .
O231 O 0.1592(6) 0.4355(5) 0.0711(4) 0.073(2) Uani 0.683(9) 1 d D . P I 1
O232 O 0.2203(8) 0.3942(5) 0.0075(3) 0.073(2) Uani 0.683(9) 1 d D . P I 1
O233 O 0.3087(5) 0.4423(5) 0.0876(4) 0.073(2) Uani 0.683(9) 1 d D . P I 1
O234 O 0.3121(8) 0.4178(8) 0.0513(9) 0.073(2) Uani 0.317(9) 1 d D . P I 2
O235 O 0.1640(10) 0.4112(8) 0.0260(7) 0.073(2) Uani 0.317(9) 1 d D . P I 2
O236 O 0.2397(15) 0.4565(5) 0.1114(5) 0.073(2) Uani 0.317(9) 1 d D . P I 2
O24 O 0.1969(3) 0.1716(3) 0.2277(2) 0.0290(12) Uani 1 1 d . . . . .
H24 H 0.236921 0.155403 0.234926 0.044 Uiso 1 1 calc R U . . .
C240 C 0.1217(5) 0.2561(4) 0.1748(3) 0.0320(18) Uani 1 1 d . . . . .
H24A H 0.078854 0.280927 0.171976 0.038 Uiso 1 1 calc R U . . .
H24B H 0.098096 0.210886 0.169898 0.038 Uiso 1 1 calc R U . . .
C241 C 0.2120(4) 0.2337(4) 0.2501(3) 0.0246(16) Uani 1 1 d . . . . .
C242 C 0.2633(4) 0.2531(4) 0.2968(3) 0.0260(16) Uani 1 1 d . . . . .
C243 C 0.2761(4) 0.3170(4) 0.3167(3) 0.0288(17) Uani 1 1 d . . . . .
H243 H 0.310815 0.331905 0.347680 0.035 Uiso 1 1 calc R U . . .
C244 C 0.2393(4) 0.3590(4) 0.2924(3) 0.0282(17) Uani 1 1 d . . . . .
C245 C 0.1880(4) 0.3391(4) 0.2478(3) 0.0279(17) Uani 1 1 d . . . . .
H245 H 0.162006 0.368460 0.231904 0.033 Uiso 1 1 calc R U . . .
C246 C 0.1742(4) 0.2754(4) 0.2258(3) 0.0282(17) Uani 1 1 d . . . . .
S24 S 0.26059(12) 0.44034(10) 0.31745(9) 0.0355(5) Uani 1 1 d . . . . .
O241 O 0.2617(5) 0.4454(3) 0.3692(3) 0.057(2) Uani 1 1 d . . . . .
O242 O 0.1993(4) 0.4696(3) 0.2934(3) 0.0450(16) Uani 1 1 d . . . . .
O243 O 0.3344(5) 0.4652(4) 0.3053(4) 0.073(3) Uani 1 1 d . . . . .
O31 O -0.1505(3) 0.8232(2) 0.0324(2) 0.0273(12) Uani 1 1 d . . . . .
H31 H -0.125089 0.860173 0.041232 0.041 Uiso 1 1 calc R U . . .
C310 C -0.0497(4) 0.8491(3) -0.0318(3) 0.0204(15) Uani 1 1 d . . . . .
H31A H -0.100752 0.863238 -0.033111 0.025 Uiso 1 1 calc R U . . .
H31B H -0.043972 0.836334 -0.066157 0.025 Uiso 1 1 calc R U . . .
C311 C -0.0996(4) 0.7818(3) 0.0279(3) 0.0212(15) Uani 1 1 d . . . . .
C312 C -0.0985(5) 0.7316(3) 0.0539(3) 0.0241(16) Uani 1 1 d . . . . .
C313 C -0.0456(5) 0.6909(4) 0.0459(3) 0.0297(18) Uani 1 1 d . . . . .
H313 H -0.043423 0.655966 0.062904 0.036 Uiso 1 1 calc R U . . .
C314 C 0.0035(5) 0.7016(3) 0.0132(3) 0.0286(17) Uani 1 1 d D . . . .
C315 C 0.0018(4) 0.7516(3) -0.0125(3) 0.0227(15) Uani 1 1 d . . . . .
H315 H 0.035559 0.757722 -0.035092 0.027 Uiso 1 1 calc R U . . .
C316 C -0.0493(4) 0.7926(3) -0.0052(3) 0.0175(14) Uani 1 1 d . . . . .
S31 S 0.07291(16) 0.65120(11) 0.00633(9) 0.0478(6) Uani 1 1 d D . . . .
O311 O 0.0905(8) 0.6552(6) -0.0435(3) 0.0576(18) Uani 0.560(8) 1 d D . P J 2
O312 O 0.1345(6) 0.6690(6) 0.0512(4) 0.0576(18) Uani 0.560(8) 1 d D . P J 2
O313 O 0.0276(6) 0.5857(3) 0.0064(5) 0.0576(18) Uani 0.560(8) 1 d D . P J 2
O314 O 0.0588(9) 0.6239(7) -0.0459(3) 0.0576(18) Uani 0.440(8) 1 d D . P C 1
O315 O 0.1521(4) 0.6938(6) 0.0240(6) 0.0576(18) Uani 0.440(8) 1 d D . P J 1
O316 O 0.0633(9) 0.6062(5) 0.0415(5) 0.0576(18) Uani 0.440(8) 1 d D . P J 1
O32 O -0.1302(3) 0.8460(3) 0.1372(2) 0.0302(12) Uani 1 1 d . . . . .
H32 H -0.131810 0.833716 0.107097 0.045 Uiso 1 1 calc R U . . .
C320 C -0.1484(5) 0.7208(4) 0.0918(3) 0.0306(18) Uani 1 1 d . . . . .
H32A H -0.168598 0.675083 0.088480 0.037 Uiso 1 1 calc R U . . .
H32B H -0.193686 0.742623 0.085589 0.037 Uiso 1 1 calc R U . . .
C321 C -0.0923(4) 0.8083(4) 0.1647(3) 0.0242(16) Uani 1 1 d . . . . .
C322 C -0.0447(4) 0.8327(4) 0.2120(3) 0.0221(16) Uani 1 1 d . . . . .
C323 C -0.0089(4) 0.7910(3) 0.2379(3) 0.0232(16) Uani 1 1 d . . . . .
H323 H 0.023429 0.806106 0.269677 0.028 Uiso 1 1 calc R U . . .
C324 C -0.0197(4) 0.7276(4) 0.2180(3) 0.0270(17) Uani 1 1 d . . . . .
C325 C -0.0652(5) 0.7048(4) 0.1710(3) 0.0281(17) Uani 1 1 d . . . . .
H325 H -0.071388 0.661422 0.157432 0.034 Uiso 1 1 calc R U . . .
C326 C -0.1015(4) 0.7453(4) 0.1440(3) 0.0232(16) Uani 1 1 d . . . . .
S32 S 0.01725(14) 0.67405(10) 0.25367(8) 0.0373(5) Uani 1 1 d . . . . .
O321 O -0.0036(5) 0.6130(3) 0.2215(3) 0.060(2) Uani 1 1 d . . . . .
O322 O 0.1001(4) 0.6957(3) 0.2692(3) 0.0519(18) Uani 1 1 d . . . . .
O323 O -0.0241(5) 0.6753(4) 0.2940(3) 0.058(2) Uani 1 1 d . . . . .
O33 O -0.0538(3) 0.9760(2) 0.15689(19) 0.0227(11) Uani 1 1 d . . . . .
H33 H -0.082518 0.940175 0.149951 0.034 Uiso 1 1 calc R U . . .
C330 C -0.0300(4) 0.9024(4) 0.2330(3) 0.0234(16) Uani 1 1 d . . . . .
H33A H -0.016102 0.908247 0.269531 0.028 Uiso 1 1 calc R U . . .
H33B H -0.078212 0.919879 0.223590 0.028 Uiso 1 1 calc R U . . .
C331 C 0.0219(4) 0.9697(3) 0.1737(3) 0.0180(14) Uani 1 1 d . . . . .
C332 C 0.0829(4) 0.9965(3) 0.1529(3) 0.0170(14) Uani 1 1 d . . . . .
C333 C 0.1589(4) 0.9907(3) 0.1727(3) 0.0168(14) Uani 1 1 d . . . . .
H333 H 0.200752 1.007897 0.158616 0.020 Uiso 1 1 calc R U . . .
C334 C 0.1742(4) 0.9597(3) 0.2131(3) 0.0173(14) Uani 1 1 d . . . . .
C335 C 0.1138(4) 0.9339(3) 0.2335(3) 0.0185(14) Uani 1 1 d . . . . .
H335 H 0.125006 0.913592 0.261458 0.022 Uiso 1 1 calc R U . . .
C336 C 0.0361(4) 0.9373(3) 0.2135(3) 0.0188(14) Uani 1 1 d . . . . .
S33 S 0.27100(10) 0.94952(8) 0.23676(6) 0.0195(3) Uani 1 1 d . . . . .
O331 O 0.3233(3) 0.9940(2) 0.2175(2) 0.0239(11) Uani 1 1 d . . . . .
O332 O 0.2818(3) 0.9618(3) 0.29032(19) 0.0278(12) Uani 1 1 d . . . . .
O333 O 0.2740(3) 0.8837(2) 0.2183(2) 0.0254(11) Uani 1 1 d . . . . .
O34 O -0.0499(3) 0.9323(2) 0.06011(18) 0.0196(10) Uani 1 1 d . . . . .
H34 H -0.034238 0.940413 0.090915 0.029 Uiso 1 1 calc R U . . .
C340 C 0.0687(4) 1.0310(3) 0.1091(3) 0.0190(14) Uani 1 1 d . . . . .
H34A H 0.107849 1.070314 0.115415 0.023 Uiso 1 1 calc R U . . .
H34B H 0.016238 1.042870 0.105982 0.023 Uiso 1 1 calc R U . . .
C341 C 0.0126(4) 0.9420(3) 0.0376(3) 0.0164(14) Uani 1 1 d . . . . .
C342 C 0.0155(4) 0.9040(3) -0.0066(3) 0.0184(14) Uani 1 1 d . . . . .
C343 C 0.0801(4) 0.9176(3) -0.0271(3) 0.0191(14) Uani 1 1 d . . . . .
H343 H 0.083814 0.891703 -0.056504 0.023 Uiso 1 1 calc R U . . .
C344 C 0.1399(4) 0.9680(3) -0.0059(3) 0.0197(15) Uani 1 1 d . . . . .
C345 C 0.1369(4) 1.0042(3) 0.0385(3) 0.0176(14) Uani 1 1 d . . . . .
H345 H 0.178661 1.037840 0.053720 0.021 Uiso 1 1 calc R U . . .
C346 C 0.0735(4) 0.9917(3) 0.0608(3) 0.0178(14) Uani 1 1 d . . . . .
S34 S 0.21811(10) 0.98527(9) -0.03634(7) 0.0232(4) Uani 1 1 d . . . . .
O341 O 0.2580(3) 1.0493(2) -0.0137(2) 0.0267(11) Uani 1 1 d . . . . .
O342 O 0.2671(3) 0.9379(3) -0.0294(3) 0.0383(14) Uani 1 1 d . . . . .
O343 O 0.1821(4) 0.9814(3) -0.0886(2) 0.0375(14) Uani 1 1 d . . . . .
O41 O 0.8455(3) 0.8057(3) 0.5402(2) 0.0325(13) Uani 1 1 d . . . . .
H41 H 0.867306 0.843812 0.547286 0.049 Uiso 1 1 calc R U . . .
C410 C 0.9487(5) 0.8321(4) 0.4764(3) 0.0341(19) Uani 1 1 d . . . . .
H41A H 0.895522 0.842598 0.472477 0.041 Uiso 1 1 calc R U . . .
H41B H 0.956892 0.816365 0.443027 0.041 Uiso 1 1 calc R U . . .
C411 C 0.9013(4) 0.7681(4) 0.5390(3) 0.0242(16) Uani 1 1 d . . . . .
C412 C 0.9059(5) 0.7206(4) 0.5679(3) 0.0289(17) Uani 1 1 d . . . . .
C413 C 0.9616(5) 0.6821(4) 0.5635(3) 0.0332(19) Uani 1 1 d . . . . .
H413 H 0.964265 0.648683 0.582208 0.040 Uiso 1 1 calc R U . . .
C414 C 1.0119(5) 0.6920(4) 0.5329(3) 0.041(2) Uani 1 1 d D . . . .
C415 C 1.0087(5) 0.7407(5) 0.5044(3) 0.037(2) Uani 1 1 d . . . . .
H415 H 1.044560 0.746994 0.483086 0.044 Uiso 1 1 calc R U . . .
C416 C 0.9532(4) 0.7797(4) 0.5072(3) 0.0267(17) Uani 1 1 d . . . . .
S41 S 1.08073(15) 0.64035(12) 0.52902(9) 0.0476(6) Uani 1 1 d D . . . .
O411 O 1.0766(6) 0.6186(5) 0.4774(3) 0.0363(12) Uani 0.5708(14) 1 d D . P D 1
O412 O 1.1602(4) 0.6843(4) 0.5503(4) 0.0363(12) Uani 0.5708(14) 1 d D . P D 1
O413 O 1.0673(6) 0.5947(4) 0.5619(3) 0.0363(12) Uani 0.5708(14) 1 d D . P D 1
O414 O 1.1056(7) 0.6464(6) 0.4812(4) 0.0363(12) Uani 0.4292(14) 1 d D . P D 2
O415 O 1.1358(6) 0.6520(6) 0.5745(3) 0.0363(12) Uani 0.4292(14) 1 d D . P D 2
O416 O 1.0279(6) 0.5740(3) 0.5192(5) 0.0363(12) Uani 0.4292(14) 1 d D . P D 2
O42 O 0.8688(3) 0.8372(3) 0.64589(19) 0.0257(11) Uani 1 1 d . . . . .
H42 H 0.866072 0.823268 0.615946 0.039 Uiso 1 1 calc R U . . .
C420 C 0.8561(5) 0.7094(4) 0.6059(3) 0.0282(17) Uani 1 1 d . . . . .
H42A H 0.838998 0.663535 0.604420 0.034 Uiso 1 1 calc R U . . .
H42B H 0.808921 0.728962 0.598999 0.034 Uiso 1 1 calc R U . . .
C421 C 0.9113(4) 0.8027(4) 0.6748(3) 0.0207(15) Uani 1 1 d . . . . .
C422 C 0.9596(4) 0.8314(3) 0.7207(3) 0.0190(14) Uani 1 1 d . . . . .
C423 C 1.0026(4) 0.7940(4) 0.7472(3) 0.0216(15) Uani 1 1 d . . . . .
H423 H 1.036293 0.812205 0.778020 0.026 Uiso 1 1 calc R U . . .
C424 C 0.9972(4) 0.7300(4) 0.7294(3) 0.0236(16) Uani 1 1 d . . . . .
C425 C 0.9479(4) 0.7026(4) 0.6850(3) 0.0255(16) Uani 1 1 d . . . . .
H425 H 0.943645 0.658773 0.673549 0.031 Uiso 1 1 calc R U . . .
C426 C 0.9044(4) 0.7385(4) 0.6570(3) 0.0234(16) Uani 1 1 d . . . . .
S42 S 1.05760(11) 0.68559(9) 0.76303(7) 0.0280(4) Uani 1 1 d . . . . .
O421 O 1.0426(5) 0.6218(3) 0.7334(3) 0.0532(18) Uani 1 1 d . . . . .
O422 O 1.1366(4) 0.7172(3) 0.7694(3) 0.0459(17) Uani 1 1 d . . . . .
O423 O 1.0325(4) 0.6817(3) 0.8100(3) 0.0435(16) Uani 1 1 d . . . . .
O43 O 0.9292(3) 0.9672(3) 0.65940(19) 0.0244(11) Uani 1 1 d . . . . .
H43 H 0.904826 0.929855 0.654278 0.037 Uiso 1 1 calc R U . . .
C430 C 0.9684(4) 0.9009(3) 0.7393(3) 0.0209(15) Uani 1 1 d . . . . .
H43A H 0.985460 0.909210 0.775675 0.025 Uiso 1 1 calc R U . . .
H43B H 0.917338 0.914551 0.730703 0.025 Uiso 1 1 calc R U . . .
C431 C 1.0079(4) 0.9678(3) 0.6756(3) 0.0204(15) Uani 1 1 d . . . . .
C432 C 1.0638(4) 0.9973(4) 0.6522(3) 0.0219(15) Uani 1 1 d . . . . .
C433 C 1.1427(4) 0.9977(3) 0.6716(3) 0.0235(16) Uani 1 1 d . . . . .
H433 H 1.181761 1.017644 0.656577 0.028 Uiso 1 1 calc R U . . .
C434 C 1.1647(4) 0.9693(3) 0.7124(3) 0.0219(15) Uani 1 1 d . . . . .
C435 C 1.1080(4) 0.9401(3) 0.7346(3) 0.0203(15) Uani 1 1 d . . . . .
H435 H 1.123464 0.920965 0.762630 0.024 Uiso 1 1 calc R U . . .
C436 C 1.0285(4) 0.9384(3) 0.7162(3) 0.0203(15) Uani 1 1 d . . . . .
S43 S 1.26440(10) 0.96681(9) 0.73288(7) 0.0272(4) Uani 1 1 d . . . . .
O431 O 1.3074(3) 1.0137(3) 0.7110(3) 0.0389(14) Uani 1 1 d . . . . .
O432 O 1.2794(3) 0.9812(4) 0.7868(2) 0.0480(18) Uani 1 1 d . . . . .
O433 O 1.2740(3) 0.9026(3) 0.7162(2) 0.0280(12) Uani 1 1 d . . . . .
O44 O 0.9401(3) 0.9192(3) 0.5632(2) 0.0307(12) Uani 1 1 d . . . . .
H44 H 0.954378 0.933741 0.593486 0.046 Uiso 1 1 calc R U . . .
C440 C 1.0437(5) 1.0279(4) 0.6067(3) 0.0279(17) Uani 1 1 d . . . . .
H44A H 0.988713 1.034380 0.602465 0.034 Uiso 1 1 calc R U . . .
H44B H 1.077593 1.069740 0.611548 0.034 Uiso 1 1 calc R U . . .
C441 C 1.0002(5) 0.9320(4) 0.5406(3) 0.0290(18) Uani 1 1 d . . . . .
C442 C 1.0084(5) 0.8924(4) 0.4982(3) 0.0287(17) Uani 1 1 d . . . . .
C443 C 1.0705(5) 0.9101(4) 0.4764(3) 0.0297(18) Uani 1 1 d . . . . .
H443 H 1.077068 0.883495 0.448036 0.036 Uiso 1 1 calc R U . . .
C444 C 1.1239(5) 0.9658(4) 0.4948(3) 0.0314(18) Uani 1 1 d . . . . .
C445 C 1.1152(5) 1.0045(4) 0.5369(3) 0.0304(18) Uani 1 1 d . . . . .
H445 H 1.151479 1.042582 0.549516 0.036 Uiso 1 1 calc R U . . .
C446 C 1.0542(5) 0.9881(4) 0.5605(3) 0.0277(17) Uani 1 1 d . . . . .
S44 S 1.20298(13) 0.98553(12) 0.46547(8) 0.0395(5) Uani 1 1 d . . . . .
O441 O 1.2395(4) 1.0488(4) 0.4860(2) 0.059(2) Uani 1 1 d . . . . .
O442 O 1.2536(4) 0.9397(5) 0.4749(3) 0.063(2) Uani 1 1 d . . . . .
O443 O 1.1683(3) 0.9784(3) 0.4125(2) 0.0342(13) Uani 1 1 d . . . . .
C501 C 0.4573(6) 0.4356(4) 0.1985(4) 0.047(3) Uani 1 1 d . . . . .
C502 C 0.5225(5) 0.4093(5) 0.2134(4) 0.046(2) Uani 1 1 d . . . . .
C503 C 0.5128(5) 0.3489(4) 0.2251(4) 0.041(2) Uani 1 1 d . . . . .
H503 H 0.557521 0.330734 0.235528 0.049 Uiso 1 1 calc R U . . .
C504 C 0.4383(5) 0.3144(4) 0.2216(3) 0.0299(18) Uani 1 1 d . . . . .
H504 H 0.431991 0.272978 0.229521 0.036 Uiso 1 1 calc R U . . .
C505 C 0.3746(5) 0.3409(4) 0.2068(4) 0.036(2) Uani 1 1 d . . . . .
H505 H 0.323561 0.317885 0.204601 0.043 Uiso 1 1 calc R U . . .
C506 C 0.3837(6) 0.4013(4) 0.1950(4) 0.046(2) Uani 1 1 d . . . . .
H506 H 0.338864 0.419121 0.184419 0.055 Uiso 1 1 calc R U . . .
C510 C 0.4627(8) 0.5011(5) 0.1837(4) 0.060(3) Uani 1 1 d . . . . .
H51A H 0.497483 0.504684 0.159676 0.072 Uiso 1 1 calc R U . . .
H51B H 0.410130 0.506882 0.167434 0.072 Uiso 1 1 calc R U . . .
N511 N 0.4934(6) 0.5507(4) 0.2272(3) 0.051(2) Uani 1 1 d . . . . .
C512 C 0.5448(6) 0.6025(4) 0.2295(4) 0.044(2) Uani 1 1 d . . . . .
H512 H 0.570374 0.613295 0.203861 0.053 Uiso 1 1 calc R U . . .
N513 N 0.5545(5) 0.6371(3) 0.2743(3) 0.044(2) Uani 1 1 d . . . . .
C514 C 0.5101(8) 0.6063(6) 0.3002(5) 0.062(3) Uani 1 1 d . . . . .
H514 H 0.506016 0.619658 0.333371 0.075 Uiso 1 1 calc R U . . .
C515 C 0.4718(8) 0.5521(6) 0.2701(5) 0.073(4) Uani 1 1 d . . . . .
H515 H 0.435584 0.520463 0.278579 0.088 Uiso 1 1 calc R U . . .
C516 C 0.6094(6) 0.6966(5) 0.2917(4) 0.050(3) Uani 1 1 d . . . . .
H51C H 0.639129 0.705648 0.266202 0.075 Uiso 1 1 calc R U . . .
H51D H 0.645492 0.693376 0.321967 0.075 Uiso 1 1 calc R U . . .
H51E H 0.580385 0.730833 0.298489 0.075 Uiso 1 1 calc R U . . .
C520 C 0.6041(7) 0.4454(7) 0.2148(6) 0.082(5) Uani 1 1 d . . . . .
H52A H 0.615484 0.438002 0.181233 0.098 Uiso 1 1 calc R U . . .
H52B H 0.604062 0.491098 0.223477 0.098 Uiso 1 1 calc R U . . .
N521 N 0.6658(4) 0.4287(4) 0.2489(3) 0.045(2) Uani 1 1 d . . . . .
C522 C 0.6821(6) 0.4461(5) 0.2973(4) 0.050(3) Uani 1 1 d . . . . .
H522 H 0.654407 0.471634 0.315607 0.060 Uiso 1 1 calc R U . . .
N523 N 0.7432(5) 0.4221(5) 0.3164(4) 0.062(3) Uani 1 1 d . . . . .
C524 C 0.7658(7) 0.3890(7) 0.2790(6) 0.070(4) Uani 1 1 d . . . . .
H524 H 0.808510 0.366957 0.281919 0.084 Uiso 1 1 calc R U . . .
C525 C 0.7179(7) 0.3924(6) 0.2369(5) 0.058(3) Uani 1 1 d . . . . .
H525 H 0.719962 0.373110 0.204617 0.070 Uiso 1 1 calc R U . . .
C526 C 0.7770(10) 0.4282(10) 0.3690(6) 0.109(7) Uani 1 1 d . . . . .
H52C H 0.752332 0.457770 0.388029 0.164 Uiso 1 1 calc R U . . .
H52D H 0.833393 0.443979 0.374867 0.164 Uiso 1 1 calc R U . . .
H52E H 0.767958 0.386801 0.379395 0.164 Uiso 1 1 calc R U . . .
C601 C 0.4147(4) 0.8614(3) 0.1007(3) 0.0221(15) Uani 1 1 d . . . . .
C602 C 0.4859(4) 0.8733(3) 0.0862(3) 0.0229(15) Uani 1 1 d . . . . .
C603 C 0.5464(4) 0.9187(4) 0.1144(3) 0.0247(16) Uani 1 1 d . . . . .
H603 H 0.594753 0.926391 0.103895 0.030 Uiso 1 1 calc R U . . .
C604 C 0.5370(4) 0.9529(4) 0.1578(3) 0.0248(16) Uani 1 1 d . . . . .
H604 H 0.578546 0.984188 0.177198 0.030 Uiso 1 1 calc R U . . .
C605 C 0.4663(4) 0.9410(4) 0.1724(3) 0.0234(16) Uani 1 1 d . . . . .
H605 H 0.459313 0.964359 0.202114 0.028 Uiso 1 1 calc R U . . .
C606 C 0.4060(4) 0.8956(4) 0.1445(3) 0.0239(16) Uani 1 1 d . . . . .
H606 H 0.357911 0.887692 0.155267 0.029 Uiso 1 1 calc R U . . .
C610 C 0.3488(5) 0.8091(4) 0.0710(3) 0.0291(17) Uani 1 1 d . . . . .
H61A H 0.347390 0.808551 0.035322 0.035 Uiso 1 1 calc R U . . .
H61B H 0.359921 0.767841 0.078942 0.035 Uiso 1 1 calc R U . . .
N611 N 0.2723(4) 0.8173(3) 0.0813(2) 0.0238(13) Uani 1 1 d . . . . .
C612 C 0.2357(4) 0.7874(3) 0.1116(3) 0.0236(16) Uani 1 1 d . . . . .
H612 H 0.253584 0.755901 0.129093 0.028 Uiso 1 1 calc R U . . .
N613 N 0.1698(4) 0.8096(3) 0.1131(3) 0.0333(17) Uani 1 1 d . . . . .
C614 C 0.1655(5) 0.8542(4) 0.0824(4) 0.043(2) Uani 1 1 d . . . . .
H614 H 0.124467 0.877635 0.076325 0.052 Uiso 1 1 calc R U . . .
C615 C 0.2286(5) 0.8586(4) 0.0627(4) 0.039(2) Uani 1 1 d . . . . .
H615 H 0.241001 0.885494 0.039922 0.047 Uiso 1 1 calc R U . . .
C616 C 0.1130(5) 0.7905(5) 0.1416(4) 0.055(3) Uani 1 1 d . . . . .
H61C H 0.061650 0.775801 0.119571 0.083 Uiso 1 1 calc R U . . .
H61D H 0.110122 0.826414 0.166064 0.083 Uiso 1 1 calc R U . . .
H61E H 0.128375 0.756162 0.158506 0.083 Uiso 1 1 calc R U . . .
C620 C 0.5004(5) 0.8379(4) 0.0377(3) 0.0261(16) Uani 1 1 d . . . . .
H62A H 0.552280 0.824926 0.043958 0.031 Uiso 1 1 calc R U . . .
H62B H 0.460122 0.799361 0.025879 0.031 Uiso 1 1 calc R U . . .
N621 N 0.4975(4) 0.8791(3) -0.0005(2) 0.0236(13) Uani 1 1 d . . . . .
C622 C 0.5605(4) 0.9119(4) -0.0113(3) 0.0247(16) Uani 1 1 d . . . . .
H622 H 0.613169 0.912187 0.004153 0.030 Uiso 1 1 calc R U . . .
N623 N 0.5379(4) 0.9441(3) -0.0470(2) 0.0245(14) Uani 1 1 d . . . . .
C624 C 0.4575(5) 0.9310(4) -0.0596(3) 0.0325(19) Uani 1 1 d . . . . .
H624 H 0.425534 0.947416 -0.084138 0.039 Uiso 1 1 calc R U . . .
C625 C 0.4323(5) 0.8903(4) -0.0306(3) 0.0317(18) Uani 1 1 d . . . . .
H625 H 0.379473 0.872842 -0.031048 0.038 Uiso 1 1 calc R U . . .
C626 C 0.5901(5) 0.9849(4) -0.0687(3) 0.0315(18) Uani 1 1 d . . . . .
H62C H 0.570835 0.978729 -0.104514 0.047 Uiso 1 1 calc R U . . .
H62D H 0.642669 0.974381 -0.061735 0.047 Uiso 1 1 calc R U . . .
H62E H 0.592112 1.029006 -0.054508 0.047 Uiso 1 1 calc R U . . .
C701 C 1.3999(5) 0.8839(4) 0.5983(3) 0.0290(17) Uani 1 1 d . . . . .
C702 C 1.4745(5) 0.8812(4) 0.5892(4) 0.035(2) Uani 1 1 d . . . . .
C703 C 1.5386(5) 0.9167(5) 0.6238(4) 0.048(3) Uani 1 1 d . . . . .
H703 H 1.589965 0.914486 0.618748 0.057 Uiso 1 1 calc R U . . .
C704 C 1.5292(5) 0.9547(4) 0.6648(4) 0.041(2) Uani 1 1 d . . . . .
H704 H 1.573940 0.978000 0.687857 0.050 Uiso 1 1 calc R U . . .
C705 C 1.4566(5) 0.9594(4) 0.6729(3) 0.0345(19) Uani 1 1 d . . . . .
H705 H 1.450138 0.986903 0.700751 0.041 Uiso 1 1 calc R U . . .
C706 C 1.3912(5) 0.9233(4) 0.6395(3) 0.0321(18) Uani 1 1 d . . . . .
H706 H 1.340276 0.925864 0.645250 0.038 Uiso 1 1 calc R U . . .
C710 C 1.3278(5) 0.8451(5) 0.5625(3) 0.040(2) Uani 1 1 d . . . . .
H71A H 1.317713 0.865370 0.532726 0.048 Uiso 1 1 calc R U . . .
H71B H 1.338549 0.802507 0.551873 0.048 Uiso 1 1 calc R U . . .
N711 N 1.2577(4) 0.8390(3) 0.5838(2) 0.0301(15) Uani 1 1 d . . . . .
C712 C 1.2394(4) 0.7994(4) 0.6141(3) 0.0258(16) Uani 1 1 d . . . . .
H712 H 1.269148 0.769376 0.625550 0.031 Uiso 1 1 calc R U . . .
N713 N 1.1718(4) 0.8096(3) 0.6254(2) 0.0276(14) Uani 1 1 d . . . . .
C714 C 1.1464(5) 0.8559(5) 0.6025(4) 0.042(2) Uani 1 1 d . . . . .
H714 H 1.099643 0.871805 0.604611 0.051 Uiso 1 1 calc R U . . .
C715 C 1.1994(6) 0.8753(5) 0.5763(4) 0.047(2) Uani 1 1 d . . . . .
H715 H 1.197446 0.907624 0.556443 0.057 Uiso 1 1 calc R U . . .
C716 C 1.1324(5) 0.7757(5) 0.6591(4) 0.041(2) Uani 1 1 d . . . . .
H71C H 1.076596 0.762432 0.644239 0.061 Uiso 1 1 calc R U . . .
H71D H 1.138500 0.803747 0.690619 0.061 Uiso 1 1 calc R U . . .
H71E H 1.155852 0.738496 0.664673 0.061 Uiso 1 1 calc R U . . .
C720 C 1.4888(6) 0.8417(5) 0.5426(5) 0.061(3) Uani 1 1 d . . . . .
H72A H 1.541293 0.830046 0.549892 0.073 Uiso 1 1 calc R U . . .
H72B H 1.449589 0.802257 0.533602 0.073 Uiso 1 1 calc R U . . .
N721 N 1.4836(6) 0.8768(4) 0.4997(4) 0.068(3) Uani 1 1 d . . . . .
C722 C 1.4188(8) 0.8711(6) 0.4624(5) 0.064(3) Uani 1 1 d . . . . .
H722 H 1.370736 0.843044 0.458950 0.077 Uiso 1 1 calc R U . . .
N723 N 1.4346(8) 0.9119(6) 0.4314(4) 0.080(4) Uani 1 1 d . . . . .
C724 C 1.5094(9) 0.9432(8) 0.4501(6) 0.081(4) Uani 1 1 d . U . . .
H724 H 1.535674 0.975453 0.435938 0.097 Uiso 1 1 calc R U . . .
C725 C 1.5392(9) 0.9235(7) 0.4888(6) 0.076(4) Uani 1 1 d . U . . .
H725 H 1.590901 0.938043 0.507465 0.091 Uiso 1 1 calc R U . . .
C726 C 1.3701(11) 0.9199(8) 0.3867(5) 0.092(5) Uani 1 1 d . . . . .
H72C H 1.340314 0.878329 0.370486 0.138 Uiso 1 1 calc R U . . .
H72D H 1.395336 0.940296 0.362917 0.138 Uiso 1 1 calc R U . . .
H72E H 1.334697 0.946075 0.398846 0.138 Uiso 1 1 calc R U . . .
Na1 Na 1.2428(2) 0.78605(18) 0.82518(13) 0.0402(8) Uani 1 1 d . . . . .
O01W O 1.2976(3) 0.7969(3) 0.7567(2) 0.0334(13) Uani 1 1 d . . . . .
O02W O 1.2807(5) 0.8946(4) 0.8548(3) 0.067(2) Uani 1 1 d . . . . .
O03W O 1.1525(6) 0.7748(5) 0.8786(4) 0.085(3) Uani 1 1 d . . . . .
O04W O 0.2902(3) 0.1496(3) -0.0651(2) 0.0351(13) Uani 1 1 d . . . . .
O05W O 0.2273(4) 1.0648(3) -0.1508(2) 0.0398(14) Uani 1 1 d . . . . .
O06W O 0.7485(5) 0.9420(3) 0.6443(3) 0.0562(19) Uani 1 1 d . . . . .
O07W O 0.7047(5) 0.8507(4) 0.5639(3) 0.065(2) Uani 1 1 d . . . . .
O08W O 0.3717(5) 0.2721(4) -0.0350(3) 0.064(2) Uani 1 1 d . . . . .
O09W O 0.5181(5) 0.5596(4) 0.6568(5) 0.093(4) Uani 1 1 d . . . . .
O10W O 0.2798(6) 0.5439(6) 0.2273(4) 0.068(3) Uani 0.75 1 d . . P K 2
O19W O 0.6397(6) 0.7265(5) 0.5337(5) 0.068(3) Uani 0.75 1 d . . P . .
O20W O 1.1274(9) 0.8639(6) 0.3453(4) 0.045(3) Uani 0.5 1 d . U P . .
O27W O 0.0789(7) 0.8741(5) -0.1468(4) 0.063(3) Uani 0.75 1 d . . P . .
O28W O 0.5161(6) 0.3111(4) 0.4698(5) 0.058(3) Uani 0.6667 1 d . . P L 2
O29W O 0.9497(7) 0.4820(6) 0.3217(5) 0.064(3) Uani 0.6667 1 d . . P M 3
O30W O 0.2402(7) 0.7432(9) -0.0403(4) 0.093(5) Uani 0.75 1 d . . P . .
O35W O 1.2727(9) 0.6346(9) 0.5372(6) 0.091(5) Uani 0.6667 1 d . . P N 2
O36W O 1.0461(10) 0.5820(7) 0.6320(6) 0.063(4) Uani 0.5 1 d . . P O 2
O37W O -0.2707(12) 0.4284(9) 0.0521(7) 0.081(5) Uani 0.5 1 d . . P . .
O38W O 1.0606(15) 0.7790(9) 0.3919(8) 0.096(7) Uani 0.5 1 d . . P P 1
O39W O 0.2216(12) 0.6892(9) 0.1867(10) 0.100(8) Uani 0.5 1 d . . P Q 1
O40W O 1.2316(11) 0.8082(9) 0.4466(7) 0.038(4) Uiso 0.3333 1 d . . P R 1
O48W O 1.1653(11) 0.4458(8) 0.6906(6) 0.053(3) Uani 0.58(2) 1 d . . P S 1
O49W O 0.9109(6) 0.5260(6) 0.4892(4) 0.047(2) Uani 0.610(12) 1 d . . P T 1
O50W O 0.2354(8) 0.8083(6) 0.2910(5) 0.039(3) Uani 0.5 1 d . . P U 1
O59W O 0.1418(7) 0.5059(6) -0.0203(4) 0.056(3) Uani 0.6667 1 d . . P V 2
O60W O -0.1978(10) 0.3882(8) 0.1350(7) 0.066(4) Uani 0.5 1 d . . P W 2
O68W O 1.1287(15) 0.4528(12) 0.6949(9) 0.053(3) Uani 0.42(2) 1 d . . P S 2
O69W O 0.8580(10) 0.5401(9) 0.5062(7) 0.047(2) Uani 0.390(12) 1 d . . P T 2
O70W O 0.2497(11) 0.7805(8) 0.2638(7) 0.065(4) Uani 0.5 1 d . . P X 2
O71W O 0.6896(7) 0.6096(7) 0.5446(5) 0.043(3) Uani 0.5 1 d . . P Y 2
O72W O 0.6920(9) 0.4842(8) 0.4812(6) 0.058(4) Uani 0.5 1 d . . P Z 2
O73W O 0.5397(11) 0.5885(12) 0.0852(7) 0.091(7) Uani 0.5 1 d . . P A 2
O74W O 0.3074(9) 0.3869(9) -0.0479(7) 0.056(5) Uani 0.5 1 d . . P B 2
O75W O 1.2420(14) 0.8151(12) 0.4121(9) 0.060(6) Uiso 0.3333 1 d . . P C 2
O76W O 0.2692(17) 0.6580(14) 0.0222(11) 0.077(8) Uiso 0.3333 1 d . . P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O12W 1.193(11) 2_666 ?
Gd1 O13W 1.988(14) 2_666 ?
Gd1 O17W 2.399(8) . ?
Gd1 Gd1 2.4032(19) 2_666 ?
Gd1 O12W 2.410(8) . ?
Gd1 O11W 2.414(7) . ?
Gd1 O16W 2.417(7) . ?
Gd1 O13W 2.419(8) . ?
Gd1 O15W 2.427(8) . ?
Gd1 O11W 2.435(11) 2_666 ?
Gd1 O14W 2.435(8) . ?
Gd1 O18W 2.436(8) . ?
O11W O17W 1.51(2) 2_666 ?
O12W O13W 1.774(15) 2_666 ?
O13W O16W 1.059(15) 2_666 ?
Gd2 O26W 1.210(16) 2_665 ?
Gd2 Gd2 1.994(2) 2_665 ?
Gd2 O25W 2.053(16) 2_665 ?
Gd2 O22W 2.480(8) . ?
Gd2 O26W 2.511(9) . ?
Gd2 O21W 2.521(9) . ?
Gd2 O23W 2.527(9) . ?
Gd2 O25W 2.534(9) . ?
Gd2 O24W 2.561(9) . ?
Gd2 O22W 2.781(12) 2_665 ?
Gd3 O33W 2.25(3) . ?
Gd3 O314 2.326(9) . ?
Gd3 O34W 2.39(2) . ?
Gd3 O31W 2.43(2) . ?
Gd3 O32W 2.700(8) . ?
Gd4 O411 2.224(7) . ?
Gd4 O45W 2.394(7) . ?
Gd4 O43W 2.401(8) . ?
Gd4 O42W 2.404(8) . ?
Gd4 O44W 2.406(7) . ?
Gd4 O46W 2.411(7) . ?
Gd4 O47W 2.412(8) . ?
Gd4 O41W 2.420(8) . ?
Gd5 O55W 2.446(6) . ?
Gd5 O57W 2.453(7) . ?
Gd5 O53W 2.453(6) . ?
Gd5 O54W 2.454(7) . ?
Gd5 O58W 2.458(7) . ?
Gd5 O321 2.463(8) . ?
Gd5 O51W 2.466(7) . ?
Gd5 O56W 2.472(7) . ?
Gd5 O52W 2.481(7) . ?
Gd6 O63W 2.344(17) . ?
Gd6 O62W 2.357(17) . ?
Gd6 O66W 2.367(15) . ?
Gd6 O414 2.374(9) . ?
Gd6 O67W 2.383(17) . ?
Gd6 O64W 2.383(16) . ?
Gd6 O61W 2.402(19) . ?
Gd6 O65W 2.431(16) . ?
O11 C111 1.371(11) . ?
O11 H11 0.8400 . ?
C110 C142 1.502(15) . ?
C110 C116 1.508(17) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.382(16) . ?
C111 C116 1.403(16) . ?
C112 C113 1.374(14) . ?
C112 C120 1.524(15) . ?
C113 C114 1.372(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(16) . ?
C114 S11 1.768(10) . ?
C115 C116 1.405(15) . ?
C115 H115 0.9500 . ?
S11 O116 1.454(8) . ?
S11 O113 1.455(8) . ?
S11 O111 1.487(7) . ?
S11 O114 1.498(8) . ?
S11 O115 1.509(8) . ?
S11 O112 1.545(8) . ?
O12 C121 1.375(10) . ?
O12 H12 0.8400 . ?
C120 C126 1.500(14) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.379(14) . ?
C121 C126 1.400(14) . ?
C122 C123 1.388(13) . ?
C122 C130 1.523(13) . ?
C123 C124 1.413(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.345(14) . ?
C124 S12 1.786(10) . ?
C125 C126 1.409(14) . ?
C125 H125 0.9500 . ?
S12 O122 1.476(7) . ?
S12 O121 1.488(8) . ?
S12 O123 1.497(8) . ?
S12 O124 1.497(9) . ?
S12 O126 1.500(9) . ?
S12 O125 1.505(9) . ?
O13 C131 1.376(11) . ?
O13 H13 0.8400 . ?
C130 C136 1.522(13) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C136 1.401(12) . ?
C131 C132 1.402(13) . ?
C132 C133 1.388(14) . ?
C132 C140 1.505(12) . ?
C133 C134 1.397(12) . ?
C133 H133 0.9500 . ?
C134 C135 1.384(13) . ?
C134 S13 1.769(10) . ?
C135 C136 1.417(13) . ?
C135 H135 0.9500 . ?
S13 O133 1.427(7) . ?
S13 O135 1.458(8) . ?
S13 O134 1.476(7) . ?
S13 O132 1.487(7) . ?
S13 O131 1.520(7) . ?
S13 O136 1.563(8) . ?
O14 C141 1.390(12) . ?
O14 H14 0.8400 . ?
C140 C146 1.526(12) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C146 1.387(14) . ?
C141 C142 1.397(13) . ?
C142 C143 1.406(15) . ?
C143 C144 1.379(14) . ?
C143 H143 0.9500 . ?
C144 C145 1.407(12) . ?
C144 S14 1.780(10) . ?
C145 C146 1.398(13) . ?
C145 H145 0.9500 . ?
S14 O142 1.437(9) . ?
S14 O141 1.450(8) . ?
S14 O143 1.453(7) . ?
O21 C211 1.385(9) . ?
O21 H21 0.8400 . ?
C210 C242 1.509(11) . ?
C210 C216 1.515(11) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.382(11) . ?
C211 C216 1.405(11) . ?
C212 C213 1.394(11) . ?
C212 C220 1.537(11) . ?
C213 C214 1.388(11) . ?
C213 H213 0.9500 . ?
C214 C215 1.397(11) . ?
C214 S21 1.761(8) . ?
C215 C216 1.389(11) . ?
C215 H215 0.9500 . ?
S21 O213 1.449(6) . ?
S21 O212 1.453(6) . ?
S21 O211 1.461(7) . ?
O22 C221 1.372(10) . ?
O22 H22 0.8400 . ?
C220 C226 1.519(11) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 C222 1.401(11) . ?
C221 C226 1.408(11) . ?
C222 C223 1.393(11) . ?
C222 C230 1.528(11) . ?
C223 C224 1.384(11) . ?
C223 H223 0.9500 . ?
C224 C225 1.393(11) . ?
C224 S22 1.771(8) . ?
C225 C226 1.399(12) . ?
C225 H225 0.9500 . ?
S22 O222 1.424(7) . ?
S22 O221 1.445(7) . ?
S22 O223 1.452(8) . ?
O222 Na1 2.335(8) 2_766 ?
O23 C231 1.382(10) . ?
O23 H23 0.8400 . ?
C230 C236 1.526(11) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C231 C232 1.394(12) . ?
C231 C236 1.399(12) . ?
C232 C233 1.386(13) . ?
C232 C240 1.520(12) . ?
C233 C234 1.390(13) . ?
C233 H233 0.9500 . ?
C234 C235 1.388(12) . ?
C234 S23 1.763(10) . ?
C235 C236 1.364(13) . ?
C235 H235 0.9500 . ?
S23 O233 1.430(7) . ?
S23 O235 1.449(8) . ?
S23 O234 1.506(9) . ?
S23 O231 1.510(7) . ?
S23 O232 1.526(7) . ?
S23 O236 1.533(9) . ?
O24 C241 1.374(9) . ?
O24 H24 0.8400 . ?
C240 C246 1.520(12) . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C241 C246 1.380(12) . ?
C241 C242 1.417(11) . ?
C242 C243 1.393(12) . ?
C243 C244 1.377(12) . ?
C243 H243 0.9500 . ?
C244 C245 1.373(12) . ?
C244 S24 1.768(8) . ?
C245 C246 1.404(12) . ?
C245 H245 0.9500 . ?
S24 O241 1.429(8) . ?
S24 O242 1.442(7) . ?
S24 O243 1.451(8) . ?
O31 C311 1.373(9) . ?
O31 H31 0.8400 . ?
C310 C316 1.517(10) . ?
C310 C342 1.521(10) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.389(11) . ?
C311 C316 1.411(11) . ?
C312 C313 1.404(12) . ?
C312 C320 1.513(11) . ?
C313 C314 1.386(12) . ?
C313 H313 0.9500 . ?
C314 C315 1.379(10) . ?
C314 S31 1.778(8) . ?
C315 C316 1.381(10) . ?
C315 H315 0.9500 . ?
S31 O314 1.459(8) . ?
S31 O312 1.467(7) . ?
S31 O316 1.487(8) . ?
S31 O311 1.489(7) . ?
S31 O315 1.515(8) . ?
S31 O313 1.526(7) . ?
O32 C321 1.362(10) . ?
O32 H32 0.8400 . ?
C320 C326 1.523(11) . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C321 C326 1.385(11) . ?
C321 C322 1.418(11) . ?
C322 C323 1.386(11) . ?
C322 C330 1.513(10) . ?
C323 C324 1.386(11) . ?
C323 H323 0.9500 . ?
C324 C325 1.391(12) . ?
C324 S32 1.752(9) . ?
C325 C326 1.387(12) . ?
C325 H325 0.9500 . ?
S32 O322 1.435(8) . ?
S32 O323 1.448(8) . ?
S32 O321 1.455(8) . ?
O33 C331 1.368(8) . ?
O33 H33 0.8400 . ?
C330 C336 1.521(10) . ?
C330 H33A 0.9900 . ?
C330 H33B 0.9900 . ?
C331 C336 1.396(10) . ?
C331 C332 1.402(10) . ?
C332 C333 1.386(10) . ?
C332 C340 1.519(10) . ?
C333 C334 1.394(10) . ?
C333 H333 0.9500 . ?
C334 C335 1.380(10) . ?
C334 S33 1.774(7) . ?
C335 C336 1.402(10) . ?
C335 H335 0.9500 . ?
S33 O332 1.455(6) . ?
S33 O331 1.460(5) . ?
S33 O333 1.465(5) . ?
O34 C341 1.369(9) . ?
O34 H34 0.8400 . ?
C340 C346 1.519(10) . ?
C340 H34A 0.9900 . ?
C340 H34B 0.9900 . ?
C341 C346 1.399(10) . ?
C341 C342 1.403(10) . ?
C342 C343 1.376(11) . ?
C343 C344 1.385(10) . ?
C343 H343 0.9500 . ?
C344 C345 1.391(10) . ?
C344 S34 1.766(7) . ?
C345 C346 1.385(10) . ?
C345 H345 0.9500 . ?
S34 O342 1.450(6) . ?
S34 O341 1.464(6) . ?
S34 O343 1.467(6) . ?
O41 C411 1.374(9) . ?
O41 H41 0.8400 . ?
C410 C416 1.520(12) . ?
C410 C442 1.529(12) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.393(12) . ?
C411 C416 1.405(12) . ?
C412 C413 1.392(12) . ?
C412 C420 1.518(12) . ?
C413 C414 1.355(12) . ?
C413 H413 0.9500 . ?
C414 C415 1.407(13) . ?
C414 S41 1.780(9) . ?
C415 C416 1.393(12) . ?
C415 H415 0.9500 . ?
S41 O415 1.420(7) . ?
S41 O411 1.440(7) . ?
S41 O413 1.460(7) . ?
S41 O414 1.494(7) . ?
S41 O412 1.542(7) . ?
S41 O416 1.557(7) . ?
O42 C421 1.375(9) . ?
O42 H42 0.8400 . ?
C420 C426 1.522(11) . ?
C420 H42A 0.9900 . ?
C420 H42B 0.9900 . ?
C421 C426 1.396(11) . ?
C421 C422 1.412(10) . ?
C422 C423 1.388(10) . ?
C422 C430 1.503(10) . ?
C423 C424 1.394(11) . ?
C423 H423 0.9500 . ?
C424 C425 1.380(11) . ?
C424 S42 1.771(8) . ?
C425 C426 1.391(11) . ?
C425 H425 0.9500 . ?
S42 O422 1.428(7) . ?
S42 O423 1.467(7) . ?
S42 O421 1.476(7) . ?
O422 Na1 2.380(8) . ?
O43 C431 1.378(9) . ?
O43 H43 0.8400 . ?
C430 C436 1.527(10) . ?
C430 H43A 0.9900 . ?
C430 H43B 0.9900 . ?
C431 C436 1.393(11) . ?
C431 C432 1.402(11) . ?
C432 C433 1.398(11) . ?
C432 C440 1.522(10) . ?
C433 C434 1.388(11) . ?
C433 H433 0.9500 . ?
C434 C435 1.389(11) . ?
C434 S43 1.762(7) . ?
C435 C436 1.398(10) . ?
C435 H435 0.9500 . ?
S43 O431 1.445(7) . ?
S43 O433 1.454(6) . ?
S43 O432 1.461(6) . ?
O44 C441 1.343(10) . ?
O44 H44 0.8400 . ?
C440 C446 1.509(11) . ?
C440 H44A 0.9900 . ?
C440 H44B 0.9900 . ?
C441 C446 1.408(12) . ?
C441 C442 1.408(12) . ?
C442 C443 1.378(12) . ?
C443 C444 1.391(13) . ?
C443 H443 0.9500 . ?
C444 C445 1.396(12) . ?
C444 S44 1.769(9) . ?
C445 C446 1.388(12) . ?
C445 H445 0.9500 . ?
S44 O441 1.424(8) . ?
S44 O442 1.453(8) . ?
S44 O443 1.472(6) . ?
C501 C506 1.379(14) . ?
C501 C502 1.383(14) . ?
C501 C510 1.528(13) . ?
C502 C503 1.387(13) . ?
C502 C520 1.526(14) . ?
C503 C504 1.394(12) . ?
C503 H503 0.9500 . ?
C504 C505 1.361(12) . ?
C504 H504 0.9500 . ?
C505 C506 1.389(13) . ?
C505 H505 0.9500 . ?
C506 H506 0.9500 . ?
C510 N511 1.473(14) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
N511 C515 1.319(18) . ?
N511 C512 1.323(13) . ?
C512 N513 1.337(14) . ?
C512 H512 0.9500 . ?
N513 C514 1.327(15) . ?
N513 C516 1.462(12) . ?
C514 C515 1.358(17) . ?
C514 H514 0.9500 . ?
C515 H515 0.9500 . ?
C516 H51C 0.9800 . ?
C516 H51D 0.9800 . ?
C516 H51E 0.9800 . ?
C520 N521 1.436(15) . ?
C520 H52A 0.9900 . ?
C520 H52B 0.9900 . ?
N521 C522 1.319(14) . ?
N521 C525 1.355(14) . ?
C522 N523 1.322(15) . ?
C522 H522 0.9500 . ?
N523 C524 1.341(17) . ?
N523 C526 1.462(17) . ?
C524 C525 1.335(18) . ?
C524 H524 0.9500 . ?
C525 H525 0.9500 . ?
C526 H52C 0.9800 . ?
C526 H52D 0.9800 . ?
C526 H52E 0.9800 . ?
C601 C602 1.387(11) . ?
C601 C606 1.389(11) . ?
C601 C610 1.528(11) . ?
C602 C603 1.380(11) . ?
C602 C620 1.548(11) . ?
C603 C604 1.384(12) . ?
C603 H603 0.9500 . ?
C604 C605 1.381(11) . ?
C604 H604 0.9500 . ?
C605 C606 1.377(11) . ?
C605 H605 0.9500 . ?
C606 H606 0.9500 . ?
C610 N611 1.463(10) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
N611 C612 1.332(10) . ?
N611 C615 1.363(10) . ?
C612 N613 1.329(10) . ?
C612 H612 0.9500 . ?
N613 C614 1.379(13) . ?
N613 C616 1.436(13) . ?
C614 C615 1.324(15) . ?
C614 H614 0.9500 . ?
C615 H615 0.9500 . ?
C616 H61C 0.9800 . ?
C616 H61D 0.9800 . ?
C616 H61E 0.9800 . ?
C620 N621 1.480(10) . ?
C620 H62A 0.9900 . ?
C620 H62B 0.9900 . ?
N621 C622 1.332(10) . ?
N621 C625 1.370(10) . ?
C622 N623 1.330(10) . ?
C622 H622 0.9500 . ?
N623 C624 1.374(11) . ?
N623 C626 1.451(11) . ?
C624 C625 1.356(13) . ?
C624 H624 0.9500 . ?
C625 H625 0.9500 . ?
C626 H62C 0.9800 . ?
C626 H62D 0.9800 . ?
C626 H62E 0.9800 . ?
C701 C706 1.384(12) . ?
C701 C702 1.396(12) . ?
C701 C710 1.525(12) . ?
C702 C703 1.399(14) . ?
C702 C720 1.539(14) . ?
C703 C704 1.369(15) . ?
C703 H703 0.9500 . ?
C704 C705 1.358(14) . ?
C704 H704 0.9500 . ?
C705 C706 1.400(12) . ?
C705 H705 0.9500 . ?
C706 H706 0.9500 . ?
C710 N711 1.462(11) . ?
C710 H71A 0.9900 . ?
C710 H71B 0.9900 . ?
N711 C712 1.329(11) . ?
N711 C715 1.392(12) . ?
C712 N713 1.330(10) . ?
C712 H712 0.9500 . ?
N713 C714 1.348(12) . ?
N713 C716 1.476(11) . ?
C714 C715 1.343(15) . ?
C714 H714 0.9500 . ?
C715 H715 0.9500 . ?
C716 H71C 0.9800 . ?
C716 H71D 0.9800 . ?
C716 H71E 0.9800 . ?
C720 N721 1.499(18) . ?
C720 H72A 0.9900 . ?
C720 H72B 0.9900 . ?
N721 C722 1.380(18) . ?
N721 C725 1.408(17) . ?
C722 N723 1.351(17) . ?
C722 H722 0.9500 . ?
N723 C724 1.368(19) . ?
N723 C726 1.58(2) . ?
C724 C725 1.27(2) . ?
C724 H724 0.9500 . ?
C725 H725 0.9500 . ?
C726 H72C 0.9800 . ?
C726 H72D 0.9800 . ?
C726 H72E 0.9800 . ?
Na1 O01W 2.315(7) . ?
Na1 O02W 2.345(9) . ?
Na1 O03W 2.380(10) . ?

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
O12W Gd1 O13W 125.3(6) 2_666 2_666 ?
O12W Gd1 O17W 142.0(7) 2_666 . ?
O13W Gd1 O17W 79.7(6) 2_666 . ?
O12W Gd1 Gd1 75.9(4) 2_666 2_666 ?
O13W Gd1 Gd1 66.1(3) 2_666 2_666 ?
O17W Gd1 Gd1 93.2(4) . 2_666 ?
O12W Gd1 O12W 104.6(4) 2_666 . ?
O13W Gd1 O12W 46.4(4) 2_666 . ?
O17W Gd1 O12W 70.5(5) . . ?
Gd1 Gd1 O12W 28.7(3) 2_666 . ?
O12W Gd1 O11W 50.4(6) 2_666 . ?
O13W Gd1 O11W 76.5(5) 2_666 . ?
O17W Gd1 O11W 150.2(5) . . ?
Gd1 Gd1 O11W 60.7(3) 2_666 . ?
O12W Gd1 O11W 80.1(4) . . ?
O12W Gd1 O16W 121.1(6) 2_666 . ?
O13W Gd1 O16W 25.5(5) 2_666 . ?
O17W Gd1 O16W 93.7(5) . . ?
Gd1 Gd1 O16W 86.2(3) 2_666 . ?
O12W Gd1 O16W 71.2(4) . . ?
O11W Gd1 O16W 71.8(4) . . ?
O12W Gd1 O13W 44.3(6) 2_666 . ?
O13W Gd1 O13W 114.8(3) 2_666 . ?
O17W Gd1 O13W 101.7(6) . . ?
Gd1 Gd1 O13W 48.7(4) 2_666 . ?
O12W Gd1 O13W 72.3(5) . . ?
O11W Gd1 O13W 72.9(5) . . ?
O16W Gd1 O13W 132.5(5) . . ?
O12W Gd1 O15W 57.5(6) 2_666 . ?
O13W Gd1 O15W 121.1(5) 2_666 . ?
O17W Gd1 O15W 138.8(5) . . ?
Gd1 Gd1 O15W 127.1(4) 2_666 . ?
O12W Gd1 O15W 150.3(4) . . ?
O11W Gd1 O15W 70.2(4) . . ?
O16W Gd1 O15W 96.8(4) . . ?
O13W Gd1 O15W 100.1(5) . . ?
O12W Gd1 O11W 113.1(6) 2_666 2_666 ?
O13W Gd1 O11W 80.3(5) 2_666 2_666 ?
O17W Gd1 O11W 36.4(5) . 2_666 ?
Gd1 Gd1 O11W 59.9(2) 2_666 2_666 ?
O12W Gd1 O11W 46.0(4) . 2_666 ?
O11W Gd1 O11W 120.6(2) . 2_666 ?
O16W Gd1 O11W 104.2(4) . 2_666 ?
O13W Gd1 O11W 68.9(5) . 2_666 ?
O15W Gd1 O11W 158.6(4) . 2_666 ?
O12W Gd1 O14W 83.5(6) 2_666 . ?
O13W Gd1 O14W 151.1(5) 2_666 . ?
O17W Gd1 O14W 74.4(5) . . ?
Gd1 Gd1 O14W 127.3(4) 2_666 . ?
O12W Gd1 O14W 131.3(4) . . ?
O11W Gd1 O14W 132.0(4) . . ?
O16W Gd1 O14W 144.3(5) . . ?
O13W Gd1 O14W 83.2(5) . . ?
O15W Gd1 O14W 74.0(4) . . ?
O11W Gd1 O14W 86.2(4) 2_666 . ?
O12W Gd1 O18W 149.5(5) 2_666 . ?
O13W Gd1 O18W 80.7(5) 2_666 . ?
O17W Gd1 O18W 48.3(6) . . ?
Gd1 Gd1 O18W 133.9(4) 2_666 . ?
O12W Gd1 O18W 105.4(4) . . ?
O11W Gd1 O18W 141.8(4) . . ?
O16W Gd1 O18W 74.4(4) . . ?
O13W Gd1 O18W 145.2(5) . . ?
O15W Gd1 O18W 96.9(5) . . ?
O11W Gd1 O18W 84.6(4) 2_666 . ?
O14W Gd1 O18W 72.6(5) . . ?
O17W O11W Gd1 123.9(7) 2_666 . ?
O17W O11W Gd1 70.5(5) 2_666 2_666 ?
Gd1 O11W Gd1 59.4(2) . 2_666 ?
Gd1 O12W O13W 107.7(8) 2_666 2_666 ?
Gd1 O12W Gd1 75.4(4) 2_666 . ?
O13W O12W Gd1 54.2(5) 2_666 . ?
O16W O13W O12W 165.1(14) 2_666 2_666 ?
O16W O13W Gd1 100.6(11) 2_666 2_666 ?
O12W O13W Gd1 79.4(5) 2_666 2_666 ?
O16W O13W Gd1 139.0(12) 2_666 . ?
O12W O13W Gd1 28.0(4) 2_666 . ?
Gd1 O13W Gd1 65.2(3) 2_666 . ?
O13W O16W Gd1 53.9(9) 2_666 . ?
O11W O17W Gd1 73.1(5) 2_666 . ?
O26W Gd2 Gd2 100.4(7) 2_665 2_665 ?
O26W Gd2 O25W 134.6(10) 2_665 2_665 ?
Gd2 Gd2 O25W 77.5(4) 2_665 2_665 ?
O26W Gd2 O22W 122.3(9) 2_665 . ?
Gd2 Gd2 O22W 76.0(3) 2_665 . ?
O25W Gd2 O22W 101.5(6) 2_665 . ?
O26W Gd2 O26W 128.7(4) 2_665 . ?
Gd2 Gd2 O26W 28.3(4) 2_665 . ?
O25W Gd2 O26W 59.4(6) 2_665 . ?
O22W Gd2 O26W 63.3(5) . . ?
O26W Gd2 O21W 58.2(9) 2_665 . ?
Gd2 Gd2 O21W 125.5(3) 2_665 . ?
O25W Gd2 O21W 154.6(5) 2_665 . ?
O22W Gd2 O21W 77.2(4) . . ?
O26W Gd2 O21W 135.6(5) . . ?
O26W Gd2 O23W 120.2(8) 2_665 . ?
Gd2 Gd2 O23W 138.9(4) 2_665 . ?
O25W Gd2 O23W 78.3(6) 2_665 . ?
O22W Gd2 O23W 76.9(5) . . ?
O26W Gd2 O23W 110.8(6) . . ?
O21W Gd2 O23W 76.8(5) . . ?
O26W Gd2 O25W 64.7(8) 2_665 . ?
Gd2 Gd2 O25W 52.3(4) 2_665 . ?
O25W Gd2 O25W 129.8(2) 2_665 . ?
O22W Gd2 O25W 69.4(5) . . ?
O26W Gd2 O25W 73.7(6) . . ?
O21W Gd2 O25W 74.0(5) . . ?
O23W Gd2 O25W 139.2(6) . . ?
O26W Gd2 O24W 69.0(8) 2_665 . ?
Gd2 Gd2 O24W 137.6(3) 2_665 . ?
O25W Gd2 O24W 82.3(5) 2_665 . ?
O22W Gd2 O24W 145.2(4) . . ?
O26W Gd2 O24W 139.4(5) . . ?
O21W Gd2 O24W 84.9(4) . . ?
O23W Gd2 O24W 70.0(4) . . ?
O25W Gd2 O24W 133.6(5) . . ?
O26W Gd2 O22W 69.6(8) 2_665 2_665 ?
Gd2 Gd2 O22W 59.9(2) 2_665 2_665 ?
O25W Gd2 O22W 70.6(5) 2_665 2_665 ?
O22W Gd2 O22W 135.92(18) . 2_665 ?
O26W Gd2 O22W 76.7(5) . 2_665 ?
O21W Gd2 O22W 127.8(4) . 2_665 ?
O23W Gd2 O22W 138.0(4) . 2_665 ?
O25W Gd2 O22W 82.8(5) . 2_665 ?
O24W Gd2 O22W 78.3(4) . 2_665 ?
Gd2 O22W Gd2 44.07(17) . 2_665 ?
Gd2 O25W Gd2 50.2(2) 2_665 . ?
Gd2 O26W Gd2 51.3(4) 2_665 . ?
O33W Gd3 O314 91.6(10) . . ?
O33W Gd3 O34W 69.3(10) . . ?
O314 Gd3 O34W 70.6(8) . . ?
O33W Gd3 O31W 149.4(9) . . ?
O314 Gd3 O31W 93.0(7) . . ?
O34W Gd3 O31W 140.2(9) . . ?
O33W Gd3 O32W 47.8(9) . . ?
O314 Gd3 O32W 127.7(4) . . ?
O34W Gd3 O32W 110.6(7) . . ?
O31W Gd3 O32W 108.0(7) . . ?
O411 Gd4 O45W 79.6(4) . . ?
O411 Gd4 O43W 81.5(4) . . ?
O45W Gd4 O43W 70.9(5) . . ?
O411 Gd4 O42W 76.5(4) . . ?
O45W Gd4 O42W 143.7(5) . . ?
O43W Gd4 O42W 78.8(6) . . ?
O411 Gd4 O44W 145.2(4) . . ?
O45W Gd4 O44W 108.0(4) . . ?
O43W Gd4 O44W 70.0(5) . . ?
O42W Gd4 O44W 78.7(5) . . ?
O411 Gd4 O46W 136.7(4) . . ?
O45W Gd4 O46W 73.9(4) . . ?
O43W Gd4 O46W 119.6(5) . . ?
O42W Gd4 O46W 140.7(4) . . ?
O44W Gd4 O46W 76.6(4) . . ?
O411 Gd4 O47W 116.5(4) . . ?
O45W Gd4 O47W 145.3(4) . . ?
O43W Gd4 O47W 138.6(5) . . ?
O42W Gd4 O47W 70.8(5) . . ?
O44W Gd4 O47W 76.9(5) . . ?
O46W Gd4 O47W 74.1(4) . . ?
O411 Gd4 O41W 70.8(4) . . ?
O45W Gd4 O41W 81.9(4) . . ?
O43W Gd4 O41W 144.1(5) . . ?
O42W Gd4 O41W 114.8(5) . . ?
O44W Gd4 O41W 142.9(5) . . ?
O46W Gd4 O41W 72.0(4) . . ?
O47W Gd4 O41W 76.0(5) . . ?
O55W Gd5 O57W 92.3(4) . . ?
O55W Gd5 O53W 139.2(3) . . ?
O57W Gd5 O53W 73.0(4) . . ?
O55W Gd5 O54W 68.7(4) . . ?
O57W Gd5 O54W 71.5(4) . . ?
O53W Gd5 O54W 70.5(4) . . ?
O55W Gd5 O58W 140.6(4) . . ?
O57W Gd5 O58W 76.5(4) . . ?
O53W Gd5 O58W 73.9(4) . . ?
O54W Gd5 O58W 137.5(4) . . ?
O55W Gd5 O321 78.1(3) . . ?
O57W Gd5 O321 141.5(3) . . ?
O53W Gd5 O321 90.1(3) . . ?
O54W Gd5 O321 70.2(3) . . ?
O58W Gd5 O321 132.5(4) . . ?
O55W Gd5 O51W 80.1(4) . . ?
O57W Gd5 O51W 138.0(4) . . ?
O53W Gd5 O51W 135.7(4) . . ?
O54W Gd5 O51W 138.7(4) . . ?
O58W Gd5 O51W 83.6(4) . . ?
O321 Gd5 O51W 77.6(4) . . ?
O55W Gd5 O56W 69.2(4) . . ?
O57W Gd5 O56W 67.9(3) . . ?
O53W Gd5 O56W 132.4(4) . . ?
O54W Gd5 O56W 118.7(3) . . ?
O58W Gd5 O56W 71.6(4) . . ?
O321 Gd5 O56W 137.5(3) . . ?
O51W Gd5 O56W 70.9(4) . . ?
O55W Gd5 O52W 136.5(3) . . ?
O57W Gd5 O52W 131.2(4) . . ?
O53W Gd5 O52W 67.8(3) . . ?
O54W Gd5 O52W 118.6(3) . . ?
O58W Gd5 O52W 65.7(4) . . ?
O321 Gd5 O52W 66.8(3) . . ?
O51W Gd5 O52W 68.1(4) . . ?
O56W Gd5 O52W 122.7(4) . . ?
O63W Gd6 O62W 85.8(8) . . ?
O63W Gd6 O66W 93.7(6) . . ?
O62W Gd6 O66W 149.4(6) . . ?
O63W Gd6 O414 97.2(5) . . ?
O62W Gd6 O414 68.6(5) . . ?
O66W Gd6 O414 141.4(5) . . ?
O63W Gd6 O67W 142.4(6) . . ?
O62W Gd6 O67W 71.0(7) . . ?
O66W Gd6 O67W 92.3(6) . . ?
O414 Gd6 O67W 100.9(5) . . ?
O63W Gd6 O64W 71.2(6) . . ?
O62W Gd6 O64W 76.7(6) . . ?
O66W Gd6 O64W 74.2(6) . . ?
O414 Gd6 O64W 144.2(5) . . ?
O67W Gd6 O64W 74.8(6) . . ?
O63W Gd6 O61W 146.6(7) . . ?
O62W Gd6 O61W 120.0(7) . . ?
O66W Gd6 O61W 74.8(6) . . ?
O414 Gd6 O61W 75.8(5) . . ?
O67W Gd6 O61W 70.5(6) . . ?
O64W Gd6 O61W 131.8(7) . . ?
O63W Gd6 O65W 72.3(6) . . ?
O62W Gd6 O65W 134.9(6) . . ?
O66W Gd6 O65W 72.8(5) . . ?
O414 Gd6 O65W 75.5(5) . . ?
O67W Gd6 O65W 144.3(6) . . ?
O64W Gd6 O65W 128.2(5) . . ?
O61W Gd6 O65W 74.3(6) . . ?
C111 O11 H11 109.5 . . ?
C142 C110 C116 111.2(8) . . ?
C142 C110 H11A 109.4 . . ?
C116 C110 H11A 109.4 . . ?
C142 C110 H11B 109.4 . . ?
C116 C110 H11B 109.4 . . ?
H11A C110 H11B 108.0 . . ?
O11 C111 C112 116.4(10) . . ?
O11 C111 C116 121.0(10) . . ?
C112 C111 C116 122.6(9) . . ?
C113 C112 C111 118.3(10) . . ?
C113 C112 C120 121.0(10) . . ?
C111 C112 C120 120.6(9) . . ?
C114 C113 C112 121.3(12) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 120.2(10) . . ?
C113 C114 S11 120.6(8) . . ?
C115 C114 S11 119.3(8) . . ?
C114 C115 C116 120.9(11) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 116.6(11) . . ?
C111 C116 C110 123.1(9) . . ?
C115 C116 C110 120.2(11) . . ?
O113 S11 O111 126.3(8) . . ?
O116 S11 O114 117.9(9) . . ?
O116 S11 O115 114.5(9) . . ?
O114 S11 O115 107.5(10) . . ?
O113 S11 O112 109.5(7) . . ?
O111 S11 O112 106.7(8) . . ?
O116 S11 C114 107.1(5) . . ?
O113 S11 C114 106.1(5) . . ?
O111 S11 C114 103.7(4) . . ?
O114 S11 C114 104.4(5) . . ?
O115 S11 C114 104.1(5) . . ?
O112 S11 C114 101.7(4) . . ?
C121 O12 H12 109.5 . . ?
C126 C120 C112 109.8(8) . . ?
C126 C120 H12A 109.7 . . ?
C112 C120 H12A 109.7 . . ?
C126 C120 H12B 109.7 . . ?
C112 C120 H12B 109.7 . . ?
H12A C120 H12B 108.2 . . ?
O12 C121 C122 116.5(8) . . ?
O12 C121 C126 120.7(9) . . ?
C122 C121 C126 122.7(8) . . ?
C121 C122 C123 118.2(9) . . ?
C121 C122 C130 123.0(8) . . ?
C123 C122 C130 118.7(9) . . ?
C122 C123 C124 119.6(9) . . ?
C122 C123 H123 120.2 . . ?
C124 C123 H123 120.2 . . ?
C125 C124 C123 121.6(9) . . ?
C125 C124 S12 120.0(7) . . ?
C123 C124 S12 118.3(7) . . ?
C124 C125 C126 120.0(9) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C121 C126 C125 117.8(9) . . ?
C121 C126 C120 124.4(9) . . ?
C125 C126 C120 117.7(9) . . ?
O122 S12 O121 116.1(7) . . ?
O122 S12 O123 110.8(7) . . ?
O121 S12 O123 112.3(6) . . ?
O124 S12 O126 112.9(10) . . ?
O124 S12 O125 116.5(10) . . ?
O126 S12 O125 112.3(10) . . ?
O122 S12 C124 106.3(4) . . ?
O121 S12 C124 105.4(4) . . ?
O123 S12 C124 105.0(4) . . ?
O124 S12 C124 104.8(6) . . ?
O126 S12 C124 104.6(6) . . ?
O125 S12 C124 104.3(6) . . ?
C131 O13 H13 109.5 . . ?
C136 C130 C122 112.6(7) . . ?
C136 C130 H13A 109.1 . . ?
C122 C130 H13A 109.1 . . ?
C136 C130 H13B 109.1 . . ?
C122 C130 H13B 109.1 . . ?
H13A C130 H13B 107.8 . . ?
O13 C131 C136 120.4(8) . . ?
O13 C131 C132 117.6(7) . . ?
C136 C131 C132 122.0(8) . . ?
C133 C132 C131 118.0(8) . . ?
C133 C132 C140 120.2(9) . . ?
C131 C132 C140 121.5(8) . . ?
C132 C133 C134 122.0(9) . . ?
C132 C133 H133 119.0 . . ?
C134 C133 H133 119.0 . . ?
C135 C134 C133 118.9(9) . . ?
C135 C134 S13 121.2(6) . . ?
C133 C134 S13 119.3(7) . . ?
C134 C135 C136 121.4(8) . . ?
C134 C135 H135 119.3 . . ?
C136 C135 H135 119.3 . . ?
C131 C136 C135 117.6(8) . . ?
C131 C136 C130 122.2(8) . . ?
C135 C136 C130 120.1(8) . . ?
O135 S13 O134 122.6(8) . . ?
O133 S13 O132 115.3(6) . . ?
O133 S13 O131 114.2(6) . . ?
O132 S13 O131 105.9(6) . . ?
O135 S13 O136 110.4(7) . . ?
O134 S13 O136 109.2(7) . . ?
O133 S13 C134 109.6(4) . . ?
O135 S13 C134 106.5(5) . . ?
O134 S13 C134 104.9(4) . . ?
O132 S13 C134 105.9(4) . . ?
O131 S13 C134 105.2(4) . . ?
O136 S13 C134 100.7(5) . . ?
C141 O14 H14 109.5 . . ?
C132 C140 C146 110.7(7) . . ?
C132 C140 H14A 109.5 . . ?
C146 C140 H14A 109.5 . . ?
C132 C140 H14B 109.5 . . ?
C146 C140 H14B 109.5 . . ?
H14A C140 H14B 108.1 . . ?
C146 C141 O14 121.3(8) . . ?
C146 C141 C142 122.8(9) . . ?
O14 C141 C142 115.9(9) . . ?
C141 C142 C143 117.3(9) . . ?
C141 C142 C110 122.2(9) . . ?
C143 C142 C110 120.2(9) . . ?
C144 C143 C142 121.5(9) . . ?
C144 C143 H143 119.3 . . ?
C142 C143 H143 119.3 . . ?
C143 C144 C145 119.7(9) . . ?
C143 C144 S14 119.9(7) . . ?
C145 C144 S14 120.4(8) . . ?
C146 C145 C144 120.1(9) . . ?
C146 C145 H145 119.9 . . ?
C144 C145 H145 119.9 . . ?
C141 C146 C145 118.5(8) . . ?
C141 C146 C140 123.0(8) . . ?
C145 C146 C140 118.3(9) . . ?
O142 S14 O141 111.0(6) . . ?
O142 S14 O143 113.4(5) . . ?
O141 S14 O143 110.7(5) . . ?
O142 S14 C144 108.7(4) . . ?
O141 S14 C144 107.3(4) . . ?
O143 S14 C144 105.3(5) . . ?
C211 O21 H21 109.5 . . ?
C242 C210 C216 112.1(6) . . ?
C242 C210 H21A 109.2 . . ?
C216 C210 H21A 109.2 . . ?
C242 C210 H21B 109.2 . . ?
C216 C210 H21B 109.2 . . ?
H21A C210 H21B 107.9 . . ?
C212 C211 O21 123.5(7) . . ?
C212 C211 C216 121.5(7) . . ?
O21 C211 C216 114.9(7) . . ?
C211 C212 C213 118.5(7) . . ?
C211 C212 C220 124.6(7) . . ?
C213 C212 C220 116.7(7) . . ?
C214 C213 C212 120.8(7) . . ?
C214 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C213 C214 C215 120.2(7) . . ?
C213 C214 S21 120.5(6) . . ?
C215 C214 S21 119.3(6) . . ?
C216 C215 C214 119.7(7) . . ?
C216 C215 H215 120.2 . . ?
C214 C215 H215 120.2 . . ?
C215 C216 C211 119.2(7) . . ?
C215 C216 C210 119.4(7) . . ?
C211 C216 C210 121.4(7) . . ?
O213 S21 O212 113.5(4) . . ?
O213 S21 O211 111.4(4) . . ?
O212 S21 O211 111.9(4) . . ?
O213 S21 C214 107.0(4) . . ?
O212 S21 C214 106.7(3) . . ?
O211 S21 C214 105.7(4) . . ?
C221 O22 H22 109.5 . . ?
C226 C220 C212 110.1(6) . . ?
C226 C220 H22A 109.6 . . ?
C212 C220 H22A 109.6 . . ?
C226 C220 H22B 109.6 . . ?
C212 C220 H22B 109.6 . . ?
H22A C220 H22B 108.1 . . ?
O22 C221 C222 121.5(7) . . ?
O22 C221 C226 116.7(7) . . ?
C222 C221 C226 121.7(7) . . ?
C223 C222 C221 118.3(7) . . ?
C223 C222 C230 119.5(7) . . ?
C221 C222 C230 122.2(7) . . ?
C224 C223 C222 120.9(7) . . ?
C224 C223 H223 119.6 . . ?
C222 C223 H223 119.6 . . ?
C223 C224 C225 120.5(7) . . ?
C223 C224 S22 118.0(6) . . ?
C225 C224 S22 121.5(6) . . ?
C224 C225 C226 120.4(7) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C225 C226 C221 118.2(7) . . ?
C225 C226 C220 122.4(7) . . ?
C221 C226 C220 119.3(7) . . ?
O222 S22 O221 114.3(5) . . ?
O222 S22 O223 111.1(5) . . ?
O221 S22 O223 110.1(6) . . ?
O222 S22 C224 108.4(4) . . ?
O221 S22 C224 107.0(4) . . ?
O223 S22 C224 105.5(4) . . ?
S22 O222 Na1 150.2(5) . 2_766 ?
C231 O23 H23 109.5 . . ?
C236 C230 C222 112.9(6) . . ?
C236 C230 H23A 109.0 . . ?
C222 C230 H23A 109.0 . . ?
C236 C230 H23B 109.0 . . ?
C222 C230 H23B 109.0 . . ?
H23A C230 H23B 107.8 . . ?
O23 C231 C232 120.3(7) . . ?
O23 C231 C236 117.5(7) . . ?
C232 C231 C236 122.2(8) . . ?
C233 C232 C231 118.1(8) . . ?
C233 C232 C240 120.3(8) . . ?
C231 C232 C240 121.5(8) . . ?
C232 C233 C234 120.3(8) . . ?
C232 C233 H233 119.8 . . ?
C234 C233 H233 119.8 . . ?
C235 C234 C233 119.9(9) . . ?
C235 C234 S23 119.7(7) . . ?
C233 C234 S23 120.2(7) . . ?
C236 C235 C234 121.4(8) . . ?
C236 C235 H235 119.3 . . ?
C234 C235 H235 119.3 . . ?
C235 C236 C231 118.0(8) . . ?
C235 C236 C230 120.9(8) . . ?
C231 C236 C230 121.1(7) . . ?
O235 S23 O234 120.0(10) . . ?
O233 S23 O231 122.4(7) . . ?
O233 S23 O232 114.1(7) . . ?
O231 S23 O232 103.3(6) . . ?
O235 S23 O236 114.0(10) . . ?
O234 S23 O236 105.6(10) . . ?
O233 S23 C234 107.2(4) . . ?
O235 S23 C234 107.5(6) . . ?
O234 S23 C234 104.5(5) . . ?
O231 S23 C234 104.1(4) . . ?
O232 S23 C234 103.8(4) . . ?
O236 S23 C234 103.7(5) . . ?
C241 O24 H24 109.5 . . ?
C246 C240 C232 110.3(6) . . ?
C246 C240 H24A 109.6 . . ?
C232 C240 H24A 109.6 . . ?
C246 C240 H24B 109.6 . . ?
C232 C240 H24B 109.6 . . ?
H24A C240 H24B 108.1 . . ?
O24 C241 C246 117.4(7) . . ?
O24 C241 C242 120.6(7) . . ?
C246 C241 C242 122.1(7) . . ?
C243 C242 C241 116.9(7) . . ?
C243 C242 C210 120.7(7) . . ?
C241 C242 C210 122.3(7) . . ?
C244 C243 C242 121.3(8) . . ?
C244 C243 H243 119.3 . . ?
C242 C243 H243 119.3 . . ?
C245 C244 C243 121.0(8) . . ?
C245 C244 S24 119.0(6) . . ?
C243 C244 S24 119.9(6) . . ?
C244 C245 C246 119.8(8) . . ?
C244 C245 H245 120.1 . . ?
C246 C245 H245 120.1 . . ?
C241 C246 C245 118.8(8) . . ?
C241 C246 C240 122.9(7) . . ?
C245 C246 C240 118.2(7) . . ?
O241 S24 O242 110.8(4) . . ?
O241 S24 O243 114.7(6) . . ?
O242 S24 O243 109.7(5) . . ?
O241 S24 C244 107.2(4) . . ?
O242 S24 C244 107.7(4) . . ?
O243 S24 C244 106.4(4) . . ?
C311 O31 H31 109.5 . . ?
C316 C310 C342 112.5(6) . . ?
C316 C310 H31A 109.1 . . ?
C342 C310 H31A 109.1 . . ?
C316 C310 H31B 109.1 . . ?
C342 C310 H31B 109.1 . . ?
H31A C310 H31B 107.8 . . ?
O31 C311 C312 121.9(7) . . ?
O31 C311 C316 116.1(7) . . ?
C312 C311 C316 122.0(7) . . ?
C311 C312 C313 117.6(7) . . ?
C311 C312 C320 123.2(7) . . ?
C313 C312 C320 119.1(7) . . ?
C314 C313 C312 120.2(7) . . ?
C314 C313 H313 119.9 . . ?
C312 C313 H313 119.9 . . ?
C315 C314 C313 121.6(7) . . ?
C315 C314 S31 119.6(6) . . ?
C313 C314 S31 118.7(6) . . ?
C314 C315 C316 119.5(7) . . ?
C314 C315 H315 120.3 . . ?
C316 C315 H315 120.3 . . ?
C315 C316 C311 119.1(7) . . ?
C315 C316 C310 120.1(7) . . ?
C311 C316 C310 120.8(6) . . ?
O314 S31 O316 116.6(8) . . ?
O312 S31 O311 121.5(7) . . ?
O314 S31 O315 112.5(8) . . ?
O316 S31 O315 108.6(8) . . ?
O312 S31 O313 108.9(7) . . ?
O311 S31 O313 109.7(7) . . ?
O314 S31 C314 107.3(5) . . ?
O312 S31 C314 106.2(4) . . ?
O316 S31 C314 105.8(5) . . ?
O311 S31 C314 105.4(4) . . ?
O315 S31 C314 105.1(4) . . ?
O313 S31 C314 103.7(4) . . ?
S31 O314 Gd3 144.9(9) . . ?
C321 O32 H32 109.5 . . ?
C312 C320 C326 111.1(6) . . ?
C312 C320 H32A 109.4 . . ?
C326 C320 H32A 109.4 . . ?
C312 C320 H32B 109.4 . . ?
C326 C320 H32B 109.4 . . ?
H32A C320 H32B 108.0 . . ?
O32 C321 C326 116.9(7) . . ?
O32 C321 C322 121.3(7) . . ?
C326 C321 C322 121.7(7) . . ?
C323 C322 C321 117.8(7) . . ?
C323 C322 C330 120.6(7) . . ?
C321 C322 C330 121.6(7) . . ?
C324 C323 C322 120.8(7) . . ?
C324 C323 H323 119.6 . . ?
C322 C323 H323 119.6 . . ?
C323 C324 C325 120.6(8) . . ?
C323 C324 S32 120.2(6) . . ?
C325 C324 S32 119.0(6) . . ?
C326 C325 C324 120.1(7) . . ?
C326 C325 H325 120.0 . . ?
C324 C325 H325 120.0 . . ?
C321 C326 C325 119.0(7) . . ?
C321 C326 C320 121.0(7) . . ?
C325 C326 C320 119.9(7) . . ?
O322 S32 O323 113.7(5) . . ?
O322 S32 O321 113.6(5) . . ?
O323 S32 O321 111.2(5) . . ?
O322 S32 C324 107.0(4) . . ?
O323 S32 C324 105.0(4) . . ?
O321 S32 C324 105.5(4) . . ?
S32 O321 Gd5 151.5(6) . . ?
C331 O33 H33 109.5 . . ?
C322 C330 C336 110.2(6) . . ?
C322 C330 H33A 109.6 . . ?
C336 C330 H33A 109.6 . . ?
C322 C330 H33B 109.6 . . ?
C336 C330 H33B 109.6 . . ?
H33A C330 H33B 108.1 . . ?
O33 C331 C336 117.2(6) . . ?
O33 C331 C332 121.3(6) . . ?
C336 C331 C332 121.5(6) . . ?
C333 C332 C331 118.8(6) . . ?
C333 C332 C340 118.8(6) . . ?
C331 C332 C340 122.4(6) . . ?
C332 C333 C334 120.4(6) . . ?
C332 C333 H333 119.8 . . ?
C334 C333 H333 119.8 . . ?
C335 C334 C333 120.3(6) . . ?
C335 C334 S33 119.3(5) . . ?
C333 C334 S33 120.3(5) . . ?
C334 C335 C336 120.7(7) . . ?
C334 C335 H335 119.7 . . ?
C336 C335 H335 119.7 . . ?
C331 C336 C335 118.2(6) . . ?
C331 C336 C330 122.0(6) . . ?
C335 C336 C330 119.6(7) . . ?
O332 S33 O331 113.3(3) . . ?
O332 S33 O333 111.9(3) . . ?
O331 S33 O333 112.3(3) . . ?
O332 S33 C334 106.4(3) . . ?
O331 S33 C334 106.8(3) . . ?
O333 S33 C334 105.6(3) . . ?
C341 O34 H34 109.5 . . ?
C332 C340 C346 113.0(6) . . ?
C332 C340 H34A 109.0 . . ?
C346 C340 H34A 109.0 . . ?
C332 C340 H34B 109.0 . . ?
C346 C340 H34B 109.0 . . ?
H34A C340 H34B 107.8 . . ?
O34 C341 C346 116.8(6) . . ?
O34 C341 C342 121.7(6) . . ?
C346 C341 C342 121.5(6) . . ?
C343 C342 C341 117.8(6) . . ?
C343 C342 C310 120.1(6) . . ?
C341 C342 C310 122.1(6) . . ?
C342 C343 C344 121.9(7) . . ?
C342 C343 H343 119.0 . . ?
C344 C343 H343 119.0 . . ?
C343 C344 C345 119.4(7) . . ?
C343 C344 S34 119.2(6) . . ?
C345 C344 S34 121.4(5) . . ?
C346 C345 C344 120.7(7) . . ?
C346 C345 H345 119.7 . . ?
C344 C345 H345 119.7 . . ?
C345 C346 C341 118.6(6) . . ?
C345 C346 C340 121.6(6) . . ?
C341 C346 C340 119.8(6) . . ?
O342 S34 O341 113.4(3) . . ?
O342 S34 O343 111.5(4) . . ?
O341 S34 O343 112.1(3) . . ?
O342 S34 C344 107.4(3) . . ?
O341 S34 C344 106.0(3) . . ?
O343 S34 C344 105.9(3) . . ?
C411 O41 H41 109.5 . . ?
C416 C410 C442 114.1(6) . . ?
C416 C410 H41A 108.7 . . ?
C442 C410 H41A 108.7 . . ?
C416 C410 H41B 108.7 . . ?
C442 C410 H41B 108.7 . . ?
H41A C410 H41B 107.6 . . ?
O41 C411 C412 121.5(7) . . ?
O41 C411 C416 116.7(7) . . ?
C412 C411 C416 121.8(7) . . ?
C413 C412 C411 118.9(8) . . ?
C413 C412 C420 116.9(8) . . ?
C411 C412 C420 124.1(7) . . ?
C414 C413 C412 120.4(9) . . ?
C414 C413 H413 119.8 . . ?
C412 C413 H413 119.8 . . ?
C413 C414 C415 121.1(8) . . ?
C413 C414 S41 117.7(7) . . ?
C415 C414 S41 121.2(6) . . ?
C416 C415 C414 120.2(8) . . ?
C416 C415 H415 119.9 . . ?
C414 C415 H415 119.9 . . ?
C415 C416 C411 117.6(8) . . ?
C415 C416 C410 120.7(8) . . ?
C411 C416 C410 121.7(7) . . ?
O411 S41 O413 119.8(6) . . ?
O415 S41 O414 121.7(7) . . ?
O411 S41 O412 108.5(6) . . ?
O413 S41 O412 109.2(5) . . ?
O415 S41 O416 113.0(7) . . ?
O414 S41 O416 104.3(7) . . ?
O415 S41 C414 108.7(4) . . ?
O411 S41 C414 107.3(4) . . ?
O413 S41 C414 107.5(4) . . ?
O414 S41 C414 104.9(4) . . ?
O412 S41 C414 103.3(4) . . ?
O416 S41 C414 102.5(4) . . ?
S41 O411 Gd4 150.9(6) . . ?
S41 O414 Gd6 153.9(9) . . ?
C421 O42 H42 109.5 . . ?
C412 C420 C426 108.7(6) . . ?
C412 C420 H42A 110.0 . . ?
C426 C420 H42A 110.0 . . ?
C412 C420 H42B 110.0 . . ?
C426 C420 H42B 110.0 . . ?
H42A C420 H42B 108.3 . . ?
O42 C421 C426 117.3(7) . . ?
O42 C421 C422 120.8(7) . . ?
C426 C421 C422 121.8(7) . . ?
C423 C422 C421 117.6(7) . . ?
C423 C422 C430 120.7(6) . . ?
C421 C422 C430 121.7(6) . . ?
C422 C423 C424 121.1(7) . . ?
C422 C423 H423 119.4 . . ?
C424 C423 H423 119.4 . . ?
C425 C424 C423 120.2(7) . . ?
C425 C424 S42 120.6(6) . . ?
C423 C424 S42 119.1(6) . . ?
C424 C425 C426 120.6(7) . . ?
C424 C425 H425 119.7 . . ?
C426 C425 H425 119.7 . . ?
C425 C426 C421 118.6(7) . . ?
C425 C426 C420 120.3(7) . . ?
C421 C426 C420 120.8(7) . . ?
O422 S42 O423 112.9(4) . . ?
O422 S42 O421 113.1(4) . . ?
O423 S42 O421 109.2(4) . . ?
O422 S42 C424 107.2(4) . . ?
O423 S42 C424 107.8(3) . . ?
O421 S42 C424 106.3(4) . . ?
S42 O422 Na1 145.0(5) . . ?
C431 O43 H43 109.5 . . ?
C422 C430 C436 110.4(6) . . ?
C422 C430 H43A 109.6 . . ?
C436 C430 H43A 109.6 . . ?
C422 C430 H43B 109.6 . . ?
C436 C430 H43B 109.6 . . ?
H43A C430 H43B 108.1 . . ?
O43 C431 C436 116.7(7) . . ?
O43 C431 C432 121.1(6) . . ?
C436 C431 C432 122.2(7) . . ?
C433 C432 C431 117.9(7) . . ?
C433 C432 C440 118.2(7) . . ?
C431 C432 C440 123.9(7) . . ?
C434 C433 C432 120.9(7) . . ?
C434 C433 H433 119.6 . . ?
C432 C433 H433 119.6 . . ?
C433 C434 C435 120.0(7) . . ?
C433 C434 S43 119.0(6) . . ?
C435 C434 S43 120.9(6) . . ?
C434 C435 C436 120.9(7) . . ?
C434 C435 H435 119.6 . . ?
C436 C435 H435 119.6 . . ?
C431 C436 C435 118.1(7) . . ?
C431 C436 C430 123.0(6) . . ?
C435 C436 C430 118.7(7) . . ?
O431 S43 O433 113.7(3) . . ?
O431 S43 O432 113.1(4) . . ?
O433 S43 O432 111.2(4) . . ?
O431 S43 C434 106.1(4) . . ?
O433 S43 C434 106.0(3) . . ?
O432 S43 C434 106.1(3) . . ?
C441 O44 H44 109.5 . . ?
C446 C440 C432 112.0(7) . . ?
C446 C440 H44A 109.2 . . ?
C432 C440 H44A 109.2 . . ?
C446 C440 H44B 109.2 . . ?
C432 C440 H44B 109.2 . . ?
H44A C440 H44B 107.9 . . ?
O44 C441 C446 116.8(7) . . ?
O44 C441 C442 122.1(8) . . ?
C446 C441 C442 121.1(8) . . ?
C443 C442 C441 118.3(8) . . ?
C443 C442 C410 120.9(7) . . ?
C441 C442 C410 120.8(8) . . ?
C442 C443 C444 121.7(8) . . ?
C442 C443 H443 119.1 . . ?
C444 C443 H443 119.1 . . ?
C443 C444 C445 119.3(8) . . ?
C443 C444 S44 119.6(6) . . ?
C445 C444 S44 121.0(7) . . ?
C446 C445 C444 120.9(8) . . ?
C446 C445 H445 119.6 . . ?
C444 C445 H445 119.6 . . ?
C445 C446 C441 118.6(8) . . ?
C445 C446 C440 122.6(8) . . ?
C441 C446 C440 118.8(7) . . ?
O441 S44 O442 113.5(5) . . ?
O441 S44 O443 112.3(4) . . ?
O442 S44 O443 111.2(4) . . ?
O441 S44 C444 107.7(4) . . ?
O442 S44 C444 105.8(4) . . ?
O443 S44 C444 105.8(4) . . ?
C506 C501 C502 119.5(8) . . ?
C506 C501 C510 117.6(9) . . ?
C502 C501 C510 122.8(10) . . ?
C501 C502 C503 119.5(9) . . ?
C501 C502 C520 120.0(9) . . ?
C503 C502 C520 120.4(9) . . ?
C502 C503 C504 120.8(8) . . ?
C502 C503 H503 119.6 . . ?
C504 C503 H503 119.6 . . ?
C505 C504 C503 119.2(8) . . ?
C505 C504 H504 120.4 . . ?
C503 C504 H504 120.4 . . ?
C504 C505 C506 120.4(8) . . ?
C504 C505 H505 119.8 . . ?
C506 C505 H505 119.8 . . ?
C501 C506 C505 120.6(8) . . ?
C501 C506 H506 119.7 . . ?
C505 C506 H506 119.7 . . ?
N511 C510 C501 110.8(9) . . ?
N511 C510 H51A 109.5 . . ?
C501 C510 H51A 109.5 . . ?
N511 C510 H51B 109.5 . . ?
C501 C510 H51B 109.5 . . ?
H51A C510 H51B 108.1 . . ?
C515 N511 C512 108.3(9) . . ?
C515 N511 C510 125.5(10) . . ?
C512 N511 C510 126.2(10) . . ?
N511 C512 N513 108.1(10) . . ?
N511 C512 H512 125.9 . . ?
N513 C512 H512 125.9 . . ?
C514 N513 C512 108.6(9) . . ?
C514 N513 C516 127.0(10) . . ?
C512 N513 C516 124.3(9) . . ?
N513 C514 C515 106.6(12) . . ?
N513 C514 H514 126.7 . . ?
C515 C514 H514 126.7 . . ?
N511 C515 C514 108.4(11) . . ?
N511 C515 H515 125.8 . . ?
C514 C515 H515 125.8 . . ?
N513 C516 H51C 109.5 . . ?
N513 C516 H51D 109.5 . . ?
H51C C516 H51D 109.5 . . ?
N513 C516 H51E 109.5 . . ?
H51C C516 H51E 109.5 . . ?
H51D C516 H51E 109.5 . . ?
N521 C520 C502 114.8(9) . . ?
N521 C520 H52A 108.6 . . ?
C502 C520 H52A 108.6 . . ?
N521 C520 H52B 108.6 . . ?
C502 C520 H52B 108.6 . . ?
H52A C520 H52B 107.5 . . ?
C522 N521 C525 108.0(9) . . ?
C522 N521 C520 126.2(11) . . ?
C525 N521 C520 125.8(12) . . ?
N521 C522 N523 109.0(9) . . ?
N521 C522 H522 125.5 . . ?
N523 C522 H522 125.5 . . ?
C522 N523 C524 107.7(10) . . ?
C522 N523 C526 125.7(13) . . ?
C524 N523 C526 126.5(14) . . ?
C525 C524 N523 108.4(11) . . ?
C525 C524 H524 125.8 . . ?
N523 C524 H524 125.8 . . ?
C524 C525 N521 106.9(10) . . ?
C524 C525 H525 126.6 . . ?
N521 C525 H525 126.6 . . ?
N523 C526 H52C 109.5 . . ?
N523 C526 H52D 109.5 . . ?
H52C C526 H52D 109.5 . . ?
N523 C526 H52E 109.5 . . ?
H52C C526 H52E 109.5 . . ?
H52D C526 H52E 109.5 . . ?
C602 C601 C606 118.5(7) . . ?
C602 C601 C610 121.1(7) . . ?
C606 C601 C610 120.3(7) . . ?
C603 C602 C601 120.9(7) . . ?
C603 C602 C620 117.2(7) . . ?
C601 C602 C620 121.9(7) . . ?
C602 C603 C604 120.3(7) . . ?
C602 C603 H603 119.8 . . ?
C604 C603 H603 119.8 . . ?
C605 C604 C603 119.0(7) . . ?
C605 C604 H604 120.5 . . ?
C603 C604 H604 120.5 . . ?
C606 C605 C604 120.8(7) . . ?
C606 C605 H605 119.6 . . ?
C604 C605 H605 119.6 . . ?
C605 C606 C601 120.6(7) . . ?
C605 C606 H606 119.7 . . ?
C601 C606 H606 119.7 . . ?
N611 C610 C601 112.5(6) . . ?
N611 C610 H61A 109.1 . . ?
C601 C610 H61A 109.1 . . ?
N611 C610 H61B 109.1 . . ?
C601 C610 H61B 109.1 . . ?
H61A C610 H61B 107.8 . . ?
C612 N611 C615 109.4(7) . . ?
C612 N611 C610 125.5(6) . . ?
C615 N611 C610 125.1(7) . . ?
N613 C612 N611 107.7(7) . . ?
N613 C612 H612 126.1 . . ?
N611 C612 H612 126.1 . . ?
C612 N613 C614 107.8(7) . . ?
C612 N613 C616 126.2(9) . . ?
C614 N613 C616 126.0(8) . . ?
C615 C614 N613 108.2(7) . . ?
C615 C614 H614 125.9 . . ?
N613 C614 H614 125.9 . . ?
C614 C615 N611 106.8(8) . . ?
C614 C615 H615 126.6 . . ?
N611 C615 H615 126.6 . . ?
N613 C616 H61C 109.5 . . ?
N613 C616 H61D 109.5 . . ?
H61C C616 H61D 109.5 . . ?
N613 C616 H61E 109.5 . . ?
H61C C616 H61E 109.5 . . ?
H61D C616 H61E 109.5 . . ?
N621 C620 C602 110.2(6) . . ?
N621 C620 H62A 109.6 . . ?
C602 C620 H62A 109.6 . . ?
N621 C620 H62B 109.6 . . ?
C602 C620 H62B 109.6 . . ?
H62A C620 H62B 108.1 . . ?
C622 N621 C625 108.5(7) . . ?
C622 N621 C620 124.1(6) . . ?
C625 N621 C620 127.4(7) . . ?
N623 C622 N621 109.1(7) . . ?
N623 C622 H622 125.4 . . ?
N621 C622 H622 125.4 . . ?
C622 N623 C624 107.9(7) . . ?
C622 N623 C626 125.1(7) . . ?
C624 N623 C626 127.0(7) . . ?
C625 C624 N623 107.6(7) . . ?
C625 C624 H624 126.2 . . ?
N623 C624 H624 126.2 . . ?
C624 C625 N621 106.9(7) . . ?
C624 C625 H625 126.6 . . ?
N621 C625 H625 126.6 . . ?
N623 C626 H62C 109.5 . . ?
N623 C626 H62D 109.5 . . ?
H62C C626 H62D 109.5 . . ?
N623 C626 H62E 109.5 . . ?
H62C C626 H62E 109.5 . . ?
H62D C626 H62E 109.5 . . ?
C706 C701 C702 119.7(8) . . ?
C706 C701 C710 119.9(8) . . ?
C702 C701 C710 120.3(8) . . ?
C701 C702 C703 117.9(9) . . ?
C701 C702 C720 122.9(8) . . ?
C703 C702 C720 119.2(8) . . ?
C704 C703 C702 121.7(9) . . ?
C704 C703 H703 119.1 . . ?
C702 C703 H703 119.1 . . ?
C705 C704 C703 120.5(8) . . ?
C705 C704 H704 119.7 . . ?
C703 C704 H704 119.7 . . ?
C704 C705 C706 119.2(9) . . ?
C704 C705 H705 120.4 . . ?
C706 C705 H705 120.4 . . ?
C701 C706 C705 120.9(8) . . ?
C701 C706 H706 119.6 . . ?
C705 C706 H706 119.6 . . ?
N711 C710 C701 113.1(7) . . ?
N711 C710 H71A 109.0 . . ?
C701 C710 H71A 109.0 . . ?
N711 C710 H71B 109.0 . . ?
C701 C710 H71B 109.0 . . ?
H71A C710 H71B 107.8 . . ?
C712 N711 C715 108.4(8) . . ?
C712 N711 C710 126.7(8) . . ?
C715 N711 C710 124.9(8) . . ?
N711 C712 N713 107.6(7) . . ?
N711 C712 H712 126.2 . . ?
N713 C712 H712 126.2 . . ?
C712 N713 C714 110.0(7) . . ?
C712 N713 C716 124.2(7) . . ?
C714 N713 C716 125.9(8) . . ?
C715 C714 N713 107.5(8) . . ?
C715 C714 H714 126.2 . . ?
N713 C714 H714 126.2 . . ?
C714 C715 N711 106.6(8) . . ?
C714 C715 H715 126.7 . . ?
N711 C715 H715 126.7 . . ?
N713 C716 H71C 109.5 . . ?
N713 C716 H71D 109.5 . . ?
H71C C716 H71D 109.5 . . ?
N713 C716 H71E 109.5 . . ?
H71C C716 H71E 109.5 . . ?
H71D C716 H71E 109.5 . . ?
N721 C720 C702 112.0(8) . . ?
N721 C720 H72A 109.2 . . ?
C702 C720 H72A 109.2 . . ?
N721 C720 H72B 109.2 . . ?
C702 C720 H72B 109.2 . . ?
H72A C720 H72B 107.9 . . ?
C722 N721 C725 104.4(12) . . ?
C722 N721 C720 125.7(9) . . ?
C725 N721 C720 129.8(12) . . ?
N723 C722 N721 109.1(11) . . ?
N723 C722 H722 125.4 . . ?
N721 C722 H722 125.4 . . ?
C722 N723 C724 106.2(13) . . ?
C722 N723 C726 121.4(12) . . ?
C724 N723 C726 132.2(13) . . ?
C725 C724 N723 110.9(15) . . ?
C725 C724 H724 124.5 . . ?
N723 C724 H724 124.5 . . ?
C724 C725 N721 109.3(14) . . ?
C724 C725 H725 125.3 . . ?
N721 C725 H725 125.3 . . ?
N723 C726 H72C 109.5 . . ?
N723 C726 H72D 109.5 . . ?
H72C C726 H72D 109.5 . . ?
N723 C726 H72E 109.5 . . ?
H72C C726 H72E 109.5 . . ?
H72D C726 H72E 109.5 . . ?
O01W Na1 O222 93.7(3) . 2_766 ?
O01W Na1 O02W 90.8(3) . . ?
O222 Na1 O02W 113.3(3) 2_766 . ?
O01W Na1 O422 86.1(3) . . ?
O222 Na1 O422 108.9(3) 2_766 . ?
O02W Na1 O422 137.8(3) . . ?
O01W Na1 O03W 163.3(3) . . ?
O222 Na1 O03W 100.2(3) 2_766 . ?
O02W Na1 O03W 92.2(4) . . ?
O422 Na1 O03W 80.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C111 C112 C113 -179.7(8) . . . . ?
C116 C111 C112 C113 1.5(14) . . . . ?
O11 C111 C112 C120 -2.4(13) . . . . ?
C116 C111 C112 C120 178.8(8) . . . . ?
C111 C112 C113 C114 1.2(14) . . . . ?
C120 C112 C113 C114 -176.0(9) . . . . ?
C112 C113 C114 C115 -4.1(15) . . . . ?
C112 C113 C114 S11 176.3(7) . . . . ?
C113 C114 C115 C116 4.3(14) . . . . ?
S11 C114 C115 C116 -176.1(7) . . . . ?
O11 C111 C116 C115 179.9(8) . . . . ?
C112 C111 C116 C115 -1.3(13) . . . . ?
O11 C111 C116 C110 3.8(13) . . . . ?
C112 C111 C116 C110 -177.4(9) . . . . ?
C114 C115 C116 C111 -1.6(13) . . . . ?
C114 C115 C116 C110 174.6(9) . . . . ?
C142 C110 C116 C111 90.1(11) . . . . ?
C142 C110 C116 C115 -85.8(11) . . . . ?
C113 C114 S11 O116 159.5(11) . . . . ?
C115 C114 S11 O116 -20.1(11) . . . . ?
C113 C114 S11 O113 -37.4(10) . . . . ?
C115 C114 S11 O113 143.0(9) . . . . ?
C113 C114 S11 O111 97.4(10) . . . . ?
C115 C114 S11 O111 -82.2(10) . . . . ?
C113 C114 S11 O114 -74.7(12) . . . . ?
C115 C114 S11 O114 105.6(12) . . . . ?
C113 C114 S11 O115 37.8(12) . . . . ?
C115 C114 S11 O115 -141.8(11) . . . . ?
C113 C114 S11 O112 -151.9(9) . . . . ?
C115 C114 S11 O112 28.5(10) . . . . ?
C113 C112 C120 C126 88.0(11) . . . . ?
C111 C112 C120 C126 -89.2(10) . . . . ?
O12 C121 C122 C123 177.5(9) . . . . ?
C126 C121 C122 C123 0.7(15) . . . . ?
O12 C121 C122 C130 -6.6(13) . . . . ?
C126 C121 C122 C130 176.5(9) . . . . ?
C121 C122 C123 C124 -0.3(15) . . . . ?
C130 C122 C123 C124 -176.3(9) . . . . ?
C122 C123 C124 C125 0.1(16) . . . . ?
C122 C123 C124 S12 179.9(8) . . . . ?
C123 C124 C125 C126 -0.2(16) . . . . ?
S12 C124 C125 C126 180.0(8) . . . . ?
O12 C121 C126 C125 -177.5(9) . . . . ?
C122 C121 C126 C125 -0.8(15) . . . . ?
O12 C121 C126 C120 5.8(14) . . . . ?
C122 C121 C126 C120 -177.5(9) . . . . ?
C124 C125 C126 C121 0.6(16) . . . . ?
C124 C125 C126 C120 177.5(10) . . . . ?
C112 C120 C126 C121 90.0(11) . . . . ?
C112 C120 C126 C125 -86.7(12) . . . . ?
C125 C124 S12 O122 5.4(13) . . . . ?
C123 C124 S12 O122 -174.4(11) . . . . ?
C125 C124 S12 O121 -118.4(12) . . . . ?
C123 C124 S12 O121 61.8(12) . . . . ?
C125 C124 S12 O123 122.9(11) . . . . ?
C123 C124 S12 O123 -56.9(12) . . . . ?
C125 C124 S12 O124 -95.0(17) . . . . ?
C123 C124 S12 O124 85.1(17) . . . . ?
C125 C124 S12 O126 145.9(18) . . . . ?
C123 C124 S12 O126 -33.9(18) . . . . ?
C125 C124 S12 O125 27.8(17) . . . . ?
C123 C124 S12 O125 -152.0(17) . . . . ?
C121 C122 C130 C136 -88.4(11) . . . . ?
C123 C122 C130 C136 87.4(11) . . . . ?
O13 C131 C132 C133 -178.5(7) . . . . ?
C136 C131 C132 C133 1.9(12) . . . . ?
O13 C131 C132 C140 -4.9(11) . . . . ?
C136 C131 C132 C140 175.5(7) . . . . ?
C131 C132 C133 C134 -1.7(12) . . . . ?
C140 C132 C133 C134 -175.4(7) . . . . ?
C132 C133 C134 C135 0.7(12) . . . . ?
C132 C133 C134 S13 171.8(6) . . . . ?
C133 C134 C135 C136 0.2(12) . . . . ?
S13 C134 C135 C136 -170.8(6) . . . . ?
O13 C131 C136 C135 179.4(7) . . . . ?
C132 C131 C136 C135 -1.0(12) . . . . ?
O13 C131 C136 C130 2.5(12) . . . . ?
C132 C131 C136 C130 -177.9(8) . . . . ?
C134 C135 C136 C131 0.0(12) . . . . ?
C134 C135 C136 C130 176.9(8) . . . . ?
C122 C130 C136 C131 88.0(10) . . . . ?
C122 C130 C136 C135 -88.8(10) . . . . ?
C135 C134 S13 O133 99.4(9) . . . . ?
C133 C134 S13 O133 -71.6(8) . . . . ?
C135 C134 S13 O135 -39.8(10) . . . . ?
C133 C134 S13 O135 149.2(9) . . . . ?
C135 C134 S13 O134 -171.1(9) . . . . ?
C133 C134 S13 O134 17.9(9) . . . . ?
C135 C134 S13 O132 -25.6(9) . . . . ?
C133 C134 S13 O132 163.5(8) . . . . ?
C135 C134 S13 O131 -137.5(8) . . . . ?
C133 C134 S13 O131 51.6(8) . . . . ?
C135 C134 S13 O136 75.5(9) . . . . ?
C133 C134 S13 O136 -95.5(9) . . . . ?
C133 C132 C140 C146 86.5(10) . . . . ?
C131 C132 C140 C146 -87.0(10) . . . . ?
C146 C141 C142 C143 0.6(13) . . . . ?
O14 C141 C142 C143 -179.9(8) . . . . ?
C146 C141 C142 C110 174.1(9) . . . . ?
O14 C141 C142 C110 -6.4(13) . . . . ?
C116 C110 C142 C141 -92.2(11) . . . . ?
C116 C110 C142 C143 81.1(12) . . . . ?
C141 C142 C143 C144 1.3(14) . . . . ?
C110 C142 C143 C144 -172.3(9) . . . . ?
C142 C143 C144 C145 -2.0(13) . . . . ?
C142 C143 C144 S14 178.0(7) . . . . ?
C143 C144 C145 C146 0.8(12) . . . . ?
S14 C144 C145 C146 -179.2(6) . . . . ?
O14 C141 C146 C145 178.8(7) . . . . ?
C142 C141 C146 C145 -1.8(13) . . . . ?
O14 C141 C146 C140 3.3(13) . . . . ?
C142 C141 C146 C140 -177.3(8) . . . . ?
C144 C145 C146 C141 1.1(12) . . . . ?
C144 C145 C146 C140 176.8(7) . . . . ?
C132 C140 C146 C141 94.3(10) . . . . ?
C132 C140 C146 C145 -81.2(10) . . . . ?
C143 C144 S14 O142 -168.0(8) . . . . ?
C145 C144 S14 O142 12.0(9) . . . . ?
C143 C144 S14 O141 71.8(9) . . . . ?
C145 C144 S14 O141 -108.2(8) . . . . ?
C143 C144 S14 O143 -46.2(8) . . . . ?
C145 C144 S14 O143 133.8(7) . . . . ?
O21 C211 C212 C213 -177.7(7) . . . . ?
C216 C211 C212 C213 3.7(11) . . . . ?
O21 C211 C212 C220 7.8(12) . . . . ?
C216 C211 C212 C220 -170.8(7) . . . . ?
C211 C212 C213 C214 -1.9(11) . . . . ?
C220 C212 C213 C214 173.0(7) . . . . ?
C212 C213 C214 C215 -0.8(11) . . . . ?
C212 C213 C214 S21 -179.3(6) . . . . ?
C213 C214 C215 C216 1.8(11) . . . . ?
S21 C214 C215 C216 -179.6(6) . . . . ?
C214 C215 C216 C211 -0.1(11) . . . . ?
C214 C215 C216 C210 -176.6(7) . . . . ?
C212 C211 C216 C215 -2.7(11) . . . . ?
O21 C211 C216 C215 178.6(6) . . . . ?
C212 C211 C216 C210 173.7(7) . . . . ?
O21 C211 C216 C210 -5.0(10) . . . . ?
C242 C210 C216 C215 86.0(9) . . . . ?
C242 C210 C216 C211 -90.4(9) . . . . ?
C213 C214 S21 O213 5.4(7) . . . . ?
C215 C214 S21 O213 -173.2(6) . . . . ?
C213 C214 S21 O212 127.2(6) . . . . ?
C215 C214 S21 O212 -51.3(7) . . . . ?
C213 C214 S21 O211 -113.5(7) . . . . ?
C215 C214 S21 O211 68.0(7) . . . . ?
C211 C212 C220 C226 94.4(9) . . . . ?
C213 C212 C220 C226 -80.2(8) . . . . ?
O22 C221 C222 C223 -176.1(7) . . . . ?
C226 C221 C222 C223 0.2(11) . . . . ?
O22 C221 C222 C230 3.6(11) . . . . ?
C226 C221 C222 C230 179.9(7) . . . . ?
C221 C222 C223 C224 1.4(11) . . . . ?
C230 C222 C223 C224 -178.3(7) . . . . ?
C222 C223 C224 C225 -1.6(11) . . . . ?
C222 C223 C224 S22 -179.6(6) . . . . ?
C223 C224 C225 C226 0.2(11) . . . . ?
S22 C224 C225 C226 178.1(6) . . . . ?
C224 C225 C226 C221 1.3(11) . . . . ?
C224 C225 C226 C220 -176.0(7) . . . . ?
O22 C221 C226 C225 175.0(7) . . . . ?
C222 C221 C226 C225 -1.5(11) . . . . ?
O22 C221 C226 C220 -7.7(10) . . . . ?
C222 C221 C226 C220 175.9(7) . . . . ?
C212 C220 C226 C225 86.1(9) . . . . ?
C212 C220 C226 C221 -91.1(8) . . . . ?
C223 C224 S22 O222 179.0(6) . . . . ?
C225 C224 S22 O222 1.1(8) . . . . ?
C223 C224 S22 O221 -57.3(8) . . . . ?
C225 C224 S22 O221 124.8(7) . . . . ?
C223 C224 S22 O223 59.9(8) . . . . ?
C225 C224 S22 O223 -118.1(8) . . . . ?
O221 S22 O222 Na1 -58.0(10) . . . 2_766 ?
O223 S22 O222 Na1 176.7(8) . . . 2_766 ?
C224 S22 O222 Na1 61.2(9) . . . 2_766 ?
C223 C222 C230 C236 -88.3(9) . . . . ?
C221 C222 C230 C236 92.0(9) . . . . ?
O23 C231 C232 C233 -178.5(8) . . . . ?
C236 C231 C232 C233 0.1(12) . . . . ?
O23 C231 C232 C240 4.0(11) . . . . ?
C236 C231 C232 C240 -177.3(7) . . . . ?
C231 C232 C233 C234 0.4(14) . . . . ?
C240 C232 C233 C234 177.9(8) . . . . ?
C232 C233 C234 C235 -1.6(15) . . . . ?
C232 C233 C234 S23 -175.1(7) . . . . ?
C233 C234 C235 C236 2.2(15) . . . . ?
S23 C234 C235 C236 175.8(7) . . . . ?
C234 C235 C236 C231 -1.7(13) . . . . ?
C234 C235 C236 C230 179.0(8) . . . . ?
O23 C231 C236 C235 179.2(7) . . . . ?
C232 C231 C236 C235 0.5(12) . . . . ?
O23 C231 C236 C230 -1.5(11) . . . . ?
C232 C231 C236 C230 179.8(7) . . . . ?
C222 C230 C236 C235 94.8(10) . . . . ?
C222 C230 C236 C231 -84.4(9) . . . . ?
C235 C234 S23 O233 -70.2(10) . . . . ?
C233 C234 S23 O233 103.3(10) . . . . ?
C235 C234 S23 O235 103.7(13) . . . . ?
C233 C234 S23 O235 -82.7(13) . . . . ?
C235 C234 S23 O234 -24.9(13) . . . . ?
C233 C234 S23 O234 148.7(12) . . . . ?
C235 C234 S23 O231 158.8(9) . . . . ?
C233 C234 S23 O231 -27.6(10) . . . . ?
C235 C234 S23 O232 50.9(10) . . . . ?
C233 C234 S23 O232 -135.5(9) . . . . ?
C235 C234 S23 O236 -135.3(12) . . . . ?
C233 C234 S23 O236 38.3(13) . . . . ?
C233 C232 C240 C246 -91.8(10) . . . . ?
C231 C232 C240 C246 85.6(9) . . . . ?
O24 C241 C242 C243 179.4(6) . . . . ?
C246 C241 C242 C243 -1.9(11) . . . . ?
O24 C241 C242 C210 0.8(11) . . . . ?
C246 C241 C242 C210 179.5(7) . . . . ?
C216 C210 C242 C243 -89.2(9) . . . . ?
C216 C210 C242 C241 89.4(9) . . . . ?
C241 C242 C243 C244 1.1(11) . . . . ?
C210 C242 C243 C244 179.8(7) . . . . ?
C242 C243 C244 C245 0.7(12) . . . . ?
C242 C243 C244 S24 -176.9(6) . . . . ?
C243 C244 C245 C246 -1.7(12) . . . . ?
S24 C244 C245 C246 175.9(6) . . . . ?
O24 C241 C246 C245 179.6(7) . . . . ?
C242 C241 C246 C245 0.9(11) . . . . ?
O24 C241 C246 C240 -4.0(11) . . . . ?
C242 C241 C246 C240 177.3(7) . . . . ?
C244 C245 C246 C241 0.9(11) . . . . ?
C244 C245 C246 C240 -175.6(7) . . . . ?
C232 C240 C246 C241 -92.1(9) . . . . ?
C232 C240 C246 C245 84.3(9) . . . . ?
C245 C244 S24 O241 138.2(7) . . . . ?
C243 C244 S24 O241 -44.2(8) . . . . ?
C245 C244 S24 O242 18.9(8) . . . . ?
C243 C244 S24 O242 -163.4(6) . . . . ?
C245 C244 S24 O243 -98.7(8) . . . . ?
C243 C244 S24 O243 79.0(8) . . . . ?
O31 C311 C312 C313 178.4(6) . . . . ?
C316 C311 C312 C313 -0.5(10) . . . . ?
O31 C311 C312 C320 -4.6(11) . . . . ?
C316 C311 C312 C320 176.5(7) . . . . ?
C311 C312 C313 C314 0.3(11) . . . . ?
C320 C312 C313 C314 -176.8(7) . . . . ?
C312 C313 C314 C315 -0.5(11) . . . . ?
C312 C313 C314 S31 177.0(6) . . . . ?
C313 C314 C315 C316 0.8(11) . . . . ?
S31 C314 C315 C316 -176.6(5) . . . . ?
C314 C315 C316 C311 -1.0(10) . . . . ?
C314 C315 C316 C310 177.7(6) . . . . ?
O31 C311 C316 C315 -178.1(6) . . . . ?
C312 C311 C316 C315 0.8(10) . . . . ?
O31 C311 C316 C310 3.2(9) . . . . ?
C312 C311 C316 C310 -177.8(6) . . . . ?
C342 C310 C316 C315 -80.6(8) . . . . ?
C342 C310 C316 C311 98.1(8) . . . . ?
C315 C314 S31 O314 -59.1(10) . . . . ?
C313 C314 S31 O314 123.4(10) . . . . ?
C315 C314 S31 O312 103.7(8) . . . . ?
C313 C314 S31 O312 -73.8(9) . . . . ?
C315 C314 S31 O316 175.7(8) . . . . ?
C313 C314 S31 O316 -1.8(9) . . . . ?
C315 C314 S31 O311 -26.4(9) . . . . ?
C313 C314 S31 O311 156.1(8) . . . . ?
C315 C314 S31 O315 60.8(9) . . . . ?
C313 C314 S31 O315 -116.7(9) . . . . ?
C315 C314 S31 O313 -141.6(7) . . . . ?
C313 C314 S31 O313 40.9(8) . . . . ?
O316 S31 O314 Gd3 -25(2) . . . . ?
O315 S31 O314 Gd3 101.3(18) . . . . ?
C314 S31 O314 Gd3 -143.6(15) . . . . ?
C311 C312 C320 C326 -98.9(9) . . . . ?
C313 C312 C320 C326 78.0(9) . . . . ?
O32 C321 C322 C323 179.3(6) . . . . ?
C326 C321 C322 C323 -1.8(10) . . . . ?
O32 C321 C322 C330 -3.4(10) . . . . ?
C326 C321 C322 C330 175.5(6) . . . . ?
C321 C322 C323 C324 -0.1(10) . . . . ?
C330 C322 C323 C324 -177.4(7) . . . . ?
C322 C323 C324 C325 1.6(11) . . . . ?
C322 C323 C324 S32 -173.1(6) . . . . ?
C323 C324 C325 C326 -1.2(11) . . . . ?
S32 C324 C325 C326 173.5(6) . . . . ?
O32 C321 C326 C325 -178.9(6) . . . . ?
C322 C321 C326 C325 2.1(11) . . . . ?
O32 C321 C326 C320 3.2(10) . . . . ?
C322 C321 C326 C320 -175.8(7) . . . . ?
C324 C325 C326 C321 -0.6(11) . . . . ?
C324 C325 C326 C320 177.3(7) . . . . ?
C312 C320 C326 C321 84.1(9) . . . . ?
C312 C320 C326 C325 -93.8(8) . . . . ?
C323 C324 S32 O322 -58.1(7) . . . . ?
C325 C324 S32 O322 127.1(7) . . . . ?
C323 C324 S32 O323 63.1(7) . . . . ?
C325 C324 S32 O323 -111.7(7) . . . . ?
C323 C324 S32 O321 -179.4(7) . . . . ?
C325 C324 S32 O321 5.8(8) . . . . ?
O322 S32 O321 Gd5 -14.0(11) . . . . ?
O323 S32 O321 Gd5 -143.8(9) . . . . ?
C324 S32 O321 Gd5 102.9(9) . . . . ?
C323 C322 C330 C336 93.9(8) . . . . ?
C321 C322 C330 C336 -83.3(8) . . . . ?
O33 C331 C332 C333 177.5(6) . . . . ?
C336 C331 C332 C333 -0.2(10) . . . . ?
O33 C331 C332 C340 -3.3(10) . . . . ?
C336 C331 C332 C340 179.0(6) . . . . ?
C331 C332 C333 C334 -1.2(10) . . . . ?
C340 C332 C333 C334 179.6(6) . . . . ?
C332 C333 C334 C335 0.7(10) . . . . ?
C332 C333 C334 S33 177.4(5) . . . . ?
C333 C334 C335 C336 1.2(10) . . . . ?
S33 C334 C335 C336 -175.5(5) . . . . ?
O33 C331 C336 C335 -175.8(6) . . . . ?
C332 C331 C336 C335 2.0(10) . . . . ?
O33 C331 C336 C330 8.5(10) . . . . ?
C332 C331 C336 C330 -173.7(6) . . . . ?
C334 C335 C336 C331 -2.5(10) . . . . ?
C334 C335 C336 C330 173.3(6) . . . . ?
C322 C330 C336 C331 98.2(8) . . . . ?
C322 C330 C336 C335 -77.5(8) . . . . ?
C335 C334 S33 O332 -44.7(6) . . . . ?
C333 C334 S33 O332 138.6(6) . . . . ?
C335 C334 S33 O331 -166.0(5) . . . . ?
C333 C334 S33 O331 17.3(6) . . . . ?
C335 C334 S33 O333 74.3(6) . . . . ?
C333 C334 S33 O333 -102.4(6) . . . . ?
C333 C332 C340 C346 76.2(8) . . . . ?
C331 C332 C340 C346 -102.9(8) . . . . ?
O34 C341 C342 C343 179.1(6) . . . . ?
C346 C341 C342 C343 -0.7(10) . . . . ?
O34 C341 C342 C310 -1.1(10) . . . . ?
C346 C341 C342 C310 179.0(6) . . . . ?
C316 C310 C342 C343 105.4(7) . . . . ?
C316 C310 C342 C341 -74.4(8) . . . . ?
C341 C342 C343 C344 -1.7(10) . . . . ?
C310 C342 C343 C344 178.5(6) . . . . ?
C342 C343 C344 C345 3.2(10) . . . . ?
C342 C343 C344 S34 -176.2(5) . . . . ?
C343 C344 C345 C346 -2.2(10) . . . . ?
S34 C344 C345 C346 177.1(5) . . . . ?
C344 C345 C346 C341 -0.1(10) . . . . ?
C344 C345 C346 C340 -179.6(6) . . . . ?
O34 C341 C346 C345 -178.3(6) . . . . ?
C342 C341 C346 C345 1.6(10) . . . . ?
O34 C341 C346 C340 1.3(9) . . . . ?
C342 C341 C346 C340 -178.9(6) . . . . ?
C332 C340 C346 C345 -106.2(7) . . . . ?
C332 C340 C346 C341 74.2(8) . . . . ?
C343 C344 S34 O342 -74.6(6) . . . . ?
C345 C344 S34 O342 106.0(6) . . . . ?
C343 C344 S34 O341 164.0(5) . . . . ?
C345 C344 S34 O341 -15.4(7) . . . . ?
C343 C344 S34 O343 44.7(7) . . . . ?
C345 C344 S34 O343 -134.7(6) . . . . ?
O41 C411 C412 C413 177.2(7) . . . . ?
C416 C411 C412 C413 -2.5(12) . . . . ?
O41 C411 C412 C420 -5.6(12) . . . . ?
C416 C411 C412 C420 174.7(7) . . . . ?
C411 C412 C413 C414 2.0(12) . . . . ?
C420 C412 C413 C414 -175.4(7) . . . . ?
C412 C413 C414 C415 -0.7(12) . . . . ?
C412 C413 C414 S41 -179.5(6) . . . . ?
C413 C414 C415 C416 -0.1(12) . . . . ?
S41 C414 C415 C416 178.6(6) . . . . ?
C414 C415 C416 C411 -0.4(11) . . . . ?
C414 C415 C416 C410 -179.5(7) . . . . ?
O41 C411 C416 C415 -178.0(7) . . . . ?
C412 C411 C416 C415 1.7(11) . . . . ?
O41 C411 C416 C410 1.1(11) . . . . ?
C412 C411 C416 C410 -179.2(7) . . . . ?
C442 C410 C416 C415 -81.3(10) . . . . ?
C442 C410 C416 C411 99.6(9) . . . . ?
C413 C414 S41 O415 -69.0(9) . . . . ?
C415 C414 S41 O415 112.3(9) . . . . ?
C413 C414 S41 O411 130.4(8) . . . . ?
C415 C414 S41 O411 -48.4(9) . . . . ?
C413 C414 S41 O413 0.2(8) . . . . ?
C415 C414 S41 O413 -178.5(7) . . . . ?
C413 C414 S41 O414 159.5(8) . . . . ?
C415 C414 S41 O414 -19.2(9) . . . . ?
C413 C414 S41 O412 -115.1(7) . . . . ?
C415 C414 S41 O412 66.1(8) . . . . ?
C413 C414 S41 O416 50.8(8) . . . . ?
C415 C414 S41 O416 -127.9(8) . . . . ?
O413 S41 O411 Gd4 -98.6(14) . . . . ?
O412 S41 O411 Gd4 27.6(15) . . . . ?
C414 S41 O411 Gd4 138.6(12) . . . . ?
O415 S41 O414 Gd6 124.3(15) . . . . ?
O416 S41 O414 Gd6 -4.8(17) . . . . ?
C414 S41 O414 Gd6 -112.1(15) . . . . ?
C413 C412 C420 C426 77.2(9) . . . . ?
C411 C412 C420 C426 -100.0(9) . . . . ?
O42 C421 C422 C423 -178.1(6) . . . . ?
C426 C421 C422 C423 2.0(10) . . . . ?
O42 C421 C422 C430 -1.7(10) . . . . ?
C426 C421 C422 C430 178.4(7) . . . . ?
C421 C422 C423 C424 -1.0(10) . . . . ?
C430 C422 C423 C424 -177.4(6) . . . . ?
C422 C423 C424 C425 -0.8(11) . . . . ?
C422 C423 C424 S42 176.4(5) . . . . ?
C423 C424 C425 C426 1.5(11) . . . . ?
S42 C424 C425 C426 -175.6(6) . . . . ?
C424 C425 C426 C421 -0.5(11) . . . . ?
C424 C425 C426 C420 174.3(7) . . . . ?
O42 C421 C426 C425 178.8(6) . . . . ?
C422 C421 C426 C425 -1.3(11) . . . . ?
O42 C421 C426 C420 4.1(10) . . . . ?
C422 C421 C426 C420 -176.0(7) . . . . ?
C412 C420 C426 C425 -91.4(9) . . . . ?
C412 C420 C426 C421 83.2(8) . . . . ?
C425 C424 S42 O422 122.3(7) . . . . ?
C423 C424 S42 O422 -54.9(7) . . . . ?
C425 C424 S42 O423 -115.9(7) . . . . ?
C423 C424 S42 O423 66.9(7) . . . . ?
C425 C424 S42 O421 1.1(7) . . . . ?
C423 C424 S42 O421 -176.1(6) . . . . ?
O423 S42 O422 Na1 -18.0(8) . . . . ?
O421 S42 O422 Na1 -142.7(7) . . . . ?
C424 S42 O422 Na1 100.5(7) . . . . ?
C423 C422 C430 C436 94.2(8) . . . . ?
C421 C422 C430 C436 -82.1(8) . . . . ?
O43 C431 C432 C433 178.1(6) . . . . ?
C436 C431 C432 C433 -1.1(11) . . . . ?
O43 C431 C432 C440 -3.0(11) . . . . ?
C436 C431 C432 C440 177.7(7) . . . . ?
C431 C432 C433 C434 0.5(11) . . . . ?
C440 C432 C433 C434 -178.5(7) . . . . ?
C432 C433 C434 C435 -0.1(11) . . . . ?
C432 C433 C434 S43 176.1(6) . . . . ?
C433 C434 C435 C436 0.4(11) . . . . ?
S43 C434 C435 C436 -175.7(5) . . . . ?
O43 C431 C436 C435 -177.9(6) . . . . ?
C432 C431 C436 C435 1.4(11) . . . . ?
O43 C431 C436 C430 6.5(10) . . . . ?
C432 C431 C436 C430 -174.2(7) . . . . ?
C434 C435 C436 C431 -1.0(10) . . . . ?
C434 C435 C436 C430 174.8(6) . . . . ?
C422 C430 C436 C431 98.4(8) . . . . ?
C422 C430 C436 C435 -77.2(8) . . . . ?
C433 C434 S43 O431 17.7(7) . . . . ?
C435 C434 S43 O431 -166.1(6) . . . . ?
C433 C434 S43 O433 -103.4(6) . . . . ?
C435 C434 S43 O433 72.7(7) . . . . ?
C433 C434 S43 O432 138.3(6) . . . . ?
C435 C434 S43 O432 -45.6(7) . . . . ?
C433 C432 C440 C446 73.9(9) . . . . ?
C431 C432 C440 C446 -105.0(8) . . . . ?
O44 C441 C442 C443 177.9(7) . . . . ?
C446 C441 C442 C443 -0.4(12) . . . . ?
O44 C441 C442 C410 -0.7(12) . . . . ?
C446 C441 C442 C410 -179.0(7) . . . . ?
C416 C410 C442 C443 109.7(9) . . . . ?
C416 C410 C442 C441 -71.7(10) . . . . ?
C441 C442 C443 C444 -0.8(12) . . . . ?
C410 C442 C443 C444 177.8(7) . . . . ?
C442 C443 C444 C445 1.0(12) . . . . ?
C442 C443 C444 S44 179.4(6) . . . . ?
C443 C444 C445 C446 0.0(12) . . . . ?
S44 C444 C445 C446 -178.3(6) . . . . ?
C444 C445 C446 C441 -1.2(12) . . . . ?
C444 C445 C446 C440 178.7(7) . . . . ?
O44 C441 C446 C445 -177.0(7) . . . . ?
C442 C441 C446 C445 1.3(12) . . . . ?
O44 C441 C446 C440 3.1(11) . . . . ?
C442 C441 C446 C440 -178.5(7) . . . . ?
C432 C440 C446 C445 -107.7(9) . . . . ?
C432 C440 C446 C441 72.1(9) . . . . ?
C443 C444 S44 O441 169.9(7) . . . . ?
C445 C444 S44 O441 -11.7(8) . . . . ?
C443 C444 S44 O442 -68.4(8) . . . . ?
C445 C444 S44 O442 110.0(8) . . . . ?
C443 C444 S44 O443 49.7(8) . . . . ?
C445 C444 S44 O443 -131.9(7) . . . . ?
C506 C501 C502 C503 -0.5(17) . . . . ?
C510 C501 C502 C503 -178.3(11) . . . . ?
C506 C501 C502 C520 176.7(12) . . . . ?
C510 C501 C502 C520 -1.0(18) . . . . ?
C501 C502 C503 C504 0.3(17) . . . . ?
C520 C502 C503 C504 -176.9(11) . . . . ?
C502 C503 C504 C505 -0.3(15) . . . . ?
C503 C504 C505 C506 0.4(14) . . . . ?
C502 C501 C506 C505 0.7(17) . . . . ?
C510 C501 C506 C505 178.5(10) . . . . ?
C504 C505 C506 C501 -0.6(16) . . . . ?
C506 C501 C510 N511 110.7(12) . . . . ?
C502 C501 C510 N511 -71.6(16) . . . . ?
C501 C510 N511 C515 -44.1(17) . . . . ?
C501 C510 N511 C512 138.6(11) . . . . ?
C515 N511 C512 N513 -0.9(12) . . . . ?
C510 N511 C512 N513 176.7(10) . . . . ?
N511 C512 N513 C514 1.1(12) . . . . ?
N511 C512 N513 C516 177.3(9) . . . . ?
C512 N513 C514 C515 -0.8(13) . . . . ?
C516 N513 C514 C515 -176.9(11) . . . . ?
C512 N511 C515 C514 0.4(15) . . . . ?
C510 N511 C515 C514 -177.2(11) . . . . ?
N513 C514 C515 N511 0.2(15) . . . . ?
C501 C502 C520 N521 154.6(12) . . . . ?
C503 C502 C520 N521 -28(2) . . . . ?
C502 C520 N521 C522 -76.2(16) . . . . ?
C502 C520 N521 C525 104.0(15) . . . . ?
C525 N521 C522 N523 0.3(12) . . . . ?
C520 N521 C522 N523 -179.5(9) . . . . ?
N521 C522 N523 C524 0.1(13) . . . . ?
N521 C522 N523 C526 -177.0(12) . . . . ?
C522 N523 C524 C525 -0.4(15) . . . . ?
C526 N523 C524 C525 176.7(13) . . . . ?
N523 C524 C525 N521 0.6(15) . . . . ?
C522 N521 C525 C524 -0.5(13) . . . . ?
C520 N521 C525 C524 179.2(10) . . . . ?
C606 C601 C602 C603 -0.7(11) . . . . ?
C610 C601 C602 C603 -177.0(7) . . . . ?
C606 C601 C602 C620 -179.4(7) . . . . ?
C610 C601 C602 C620 4.4(11) . . . . ?
C601 C602 C603 C604 0.2(11) . . . . ?
C620 C602 C603 C604 178.9(7) . . . . ?
C602 C603 C604 C605 0.1(11) . . . . ?
C603 C604 C605 C606 0.2(11) . . . . ?
C604 C605 C606 C601 -0.7(11) . . . . ?
C602 C601 C606 C605 1.0(11) . . . . ?
C610 C601 C606 C605 177.3(7) . . . . ?
C602 C601 C610 N611 -160.5(7) . . . . ?
C606 C601 C610 N611 23.3(10) . . . . ?
C601 C610 N611 C612 -99.4(9) . . . . ?
C601 C610 N611 C615 77.9(10) . . . . ?
C615 N611 C612 N613 -0.7(9) . . . . ?
C610 N611 C612 N613 177.0(7) . . . . ?
N611 C612 N613 C614 0.5(9) . . . . ?
N611 C612 N613 C616 -179.6(7) . . . . ?
C612 N613 C614 C615 0.0(10) . . . . ?
C616 N613 C614 C615 -180.0(8) . . . . ?
N613 C614 C615 N611 -0.4(10) . . . . ?
C612 N611 C615 C614 0.7(10) . . . . ?
C610 N611 C615 C614 -177.0(8) . . . . ?
C603 C602 C620 N621 -75.2(8) . . . . ?
C601 C602 C620 N621 103.5(8) . . . . ?
C602 C620 N621 C622 98.1(8) . . . . ?
C602 C620 N621 C625 -82.0(9) . . . . ?
C625 N621 C622 N623 0.4(9) . . . . ?
C620 N621 C622 N623 -179.7(6) . . . . ?
N621 C622 N623 C624 -0.4(9) . . . . ?
N621 C622 N623 C626 -179.5(7) . . . . ?
C622 N623 C624 C625 0.2(9) . . . . ?
C626 N623 C624 C625 179.2(8) . . . . ?
N623 C624 C625 N621 0.1(9) . . . . ?
C622 N621 C625 C624 -0.3(9) . . . . ?
C620 N621 C625 C624 179.8(7) . . . . ?
C706 C701 C702 C703 3.0(13) . . . . ?
C710 C701 C702 C703 -178.8(9) . . . . ?
C706 C701 C702 C720 -176.2(9) . . . . ?
C710 C701 C702 C720 2.0(14) . . . . ?
C701 C702 C703 C704 -2.0(15) . . . . ?
C720 C702 C703 C704 177.2(10) . . . . ?
C702 C703 C704 C705 -0.6(15) . . . . ?
C703 C704 C705 C706 2.1(14) . . . . ?
C702 C701 C706 C705 -1.6(13) . . . . ?
C710 C701 C706 C705 -179.8(8) . . . . ?
C704 C705 C706 C701 -1.0(13) . . . . ?
C706 C701 C710 N711 -18.3(12) . . . . ?
C702 C701 C710 N711 163.5(8) . . . . ?
C701 C710 N711 C712 -79.5(11) . . . . ?
C701 C710 N711 C715 98.9(10) . . . . ?
C715 N711 C712 N713 0.4(9) . . . . ?
C710 N711 C712 N713 179.0(7) . . . . ?
N711 C712 N713 C714 -0.2(9) . . . . ?
N711 C712 N713 C716 -178.8(7) . . . . ?
C712 N713 C714 C715 -0.1(10) . . . . ?
C716 N713 C714 C715 178.5(8) . . . . ?
N713 C714 C715 N711 0.3(11) . . . . ?
C712 N711 C715 C714 -0.4(10) . . . . ?
C710 N711 C715 C714 -179.1(8) . . . . ?
C701 C702 C720 N721 85.1(12) . . . . ?
C703 C702 C720 N721 -94.1(11) . . . . ?
C702 C720 N721 C722 -97.3(12) . . . . ?
C702 C720 N721 C725 79.8(13) . . . . ?
C725 N721 C722 N723 -0.3(13) . . . . ?
C720 N721 C722 N723 177.4(10) . . . . ?
N721 C722 N723 C724 -0.4(14) . . . . ?
N721 C722 N723 C726 -176.0(11) . . . . ?
C722 N723 C724 C725 1.1(17) . . . . ?
C726 N723 C724 C725 176.0(14) . . . . ?
N723 C724 C725 N721 -1.3(17) . . . . ?
C722 N721 C725 C724 1.0(14) . . . . ?
C720 N721 C725 C724 -176.6(11) . . . . ?

_refine_diff_density_max         7.181
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.176

####################################################################### 
# 
# 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_170815c
_database_code_depnum_ccdc_archive 'CCDC 1951749'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-29 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(C28 H20 O16 S4), C22 H32 N4, 2(Ce H18 O9), Cl, Na, 13(H2 O)'
_chemical_formula_sum            'C78 H134 Ce2 Cl N4 Na O63 S8'
_chemical_formula_weight         2731.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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                   13.8053(3)
_cell_length_b                   13.8709(3)
_cell_length_c                   16.1942(4)
_cell_angle_alpha                65.439(2)
_cell_angle_beta                 83.047(2)
_cell_angle_gamma                87.191(2)
_cell_volume                     2799.73(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26001
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      32.21
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0112267
_diffrn_orient_matrix_UB_12      0.0263033
_diffrn_orient_matrix_UB_13      -0.0480642
_diffrn_orient_matrix_UB_21      -0.0363607
_diffrn_orient_matrix_UB_22      0.0384147
_diffrn_orient_matrix_UB_23      -0.0013348
_diffrn_orient_matrix_UB_31      0.0350848
_diffrn_orient_matrix_UB_32      0.0315251
_diffrn_orient_matrix_UB_33      0.0060358

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             1406
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    1.084
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96876
_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_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            46757
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.228
_diffrn_reflns_theta_max         32.455
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             46757
_reflns_number_gt                40056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         46757
_refine_ls_number_parameters     800
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.008
_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
Ce1 Ce 0.21174(2) 0.56525(2) 0.40955(2) 0.01427(2) Uani 1 1 d D . . . .
O01W O 0.36402(12) 0.59444(12) 0.29926(12) 0.0319(4) Uani 1 1 d D . . . .
H01A H 0.394630 0.545330 0.288700 0.048 Uiso 1 1 d D U . . .
H01B H 0.396710 0.651620 0.272830 0.048 Uiso 1 1 d D U . . .
O02W O 0.19278(11) 0.49311(13) 0.29286(11) 0.0319(4) Uani 1 1 d D . . . .
H02A H 0.225480 0.439990 0.291940 0.048 Uiso 1 1 d D U . . .
H02B H 0.137580 0.494610 0.274110 0.048 Uiso 1 1 d D U . . .
O03W O 0.30855(13) 0.39665(12) 0.45781(11) 0.0309(4) Uani 1 1 d D . . . .
H03A H 0.352210 0.391920 0.492070 0.046 Uiso 1 1 d D U . . .
H03B H 0.275840 0.339670 0.477430 0.046 Uiso 1 1 d D U . . .
O04W O 0.34616(11) 0.61636(12) 0.47271(10) 0.0211(4) Uani 1 1 d D . . . .
H04A H 0.403280 0.610960 0.448800 0.032 Uiso 1 1 d D U . . .
H04B H 0.343170 0.588020 0.530680 0.032 Uiso 1 1 d D U . . .
O05W O 0.23472(11) 0.75982(13) 0.30529(12) 0.0300(5) Uani 1 1 d D . . . .
H05A H 0.289280 0.791940 0.288400 0.045 Uiso 1 1 d D U . . .
H05B H 0.189480 0.805530 0.289480 0.045 Uiso 1 1 d D U . . .
O06W O 0.04933(12) 0.63474(12) 0.34235(11) 0.0333(4) Uani 1 1 d D . . . .
H06A H 0.031100 0.596600 0.317380 0.050 Uiso 1 1 d D U . . .
H06B H 0.055500 0.698700 0.303330 0.050 Uiso 1 1 d D U . . .
O07W O 0.08174(13) 0.41898(13) 0.47058(12) 0.0342(5) Uani 1 1 d D . . . .
H07A H 0.052260 0.405920 0.523330 0.051 Uiso 1 1 d D U . . .
H07B H 0.091280 0.361030 0.464720 0.051 Uiso 1 1 d D U . . .
O08W O 0.19800(13) 0.46543(12) 0.58388(11) 0.0305(4) Uani 1 1 d D . . . .
H08A H 0.182580 0.496950 0.618760 0.046 Uiso 1 1 d D U . . .
H08B H 0.179560 0.401160 0.611310 0.046 Uiso 1 1 d D U . . .
O09W O 0.12663(13) 0.67234(13) 0.49010(10) 0.0297(4) Uani 1 1 d D . . . .
H09A H 0.133380 0.645000 0.546780 0.045 Uiso 1 1 d D U . . .
H09B H 0.142710 0.737320 0.464290 0.045 Uiso 1 1 d D U . . .
O1 O 0.64887(14) 0.39582(12) -0.08535(10) 0.0273(4) Uani 1 1 d . . . . .
H1 H 0.704363 0.422147 -0.092249 0.041 Uiso 1 1 calc R U . . .
C10 C 0.50081(17) 0.24331(15) -0.01374(13) 0.0214(5) Uani 1 1 d . . . . .
H10A H 0.519317 0.282293 -0.080238 0.026 Uiso 1 1 calc R U . . .
H10B H 0.429612 0.230181 -0.003814 0.026 Uiso 1 1 calc R U . . .
C11 C 0.60050(17) 0.38548(15) -0.00226(13) 0.0202(5) Uani 1 1 d . . . . .
C12 C 0.62510(17) 0.44752(15) 0.04197(13) 0.0192(5) Uani 1 1 d . . . . .
C13 C 0.56928(16) 0.43474(15) 0.12413(13) 0.0191(4) Uani 1 1 d . . . . .
H13 H 0.583569 0.476306 0.155269 0.023 Uiso 1 1 calc R U . . .
C14 C 0.49405(16) 0.36261(15) 0.16008(13) 0.0192(4) Uani 1 1 d . . . . .
C15 C 0.47137(17) 0.30027(15) 0.11561(14) 0.0203(5) Uani 1 1 d . . . . .
H15 H 0.419593 0.250242 0.141605 0.024 Uiso 1 1 calc R U . . .
C16 C 0.52396(17) 0.31137(15) 0.03435(13) 0.0189(4) Uani 1 1 d . . . . .
S1 S 0.42288(4) 0.34425(4) 0.26350(4) 0.02208(12) Uani 1 1 d . . . . .
O11 O 0.45970(12) 0.41955(12) 0.29438(10) 0.0274(4) Uani 1 1 d . . . . .
O12 O 0.32264(13) 0.36880(15) 0.24184(13) 0.0410(4) Uani 1 1 d . . . . .
O13 O 0.43643(16) 0.23516(13) 0.32579(11) 0.0373(5) Uani 1 1 d . . . . .
O2 O 0.83896(14) 0.42223(12) -0.07757(10) 0.0268(4) Uani 1 1 d . . . . .
H2 H 0.870137 0.375151 -0.089459 0.040 Uiso 1 1 calc R U . . .
C20 C 0.70964(17) 0.52520(15) 0.00579(14) 0.0215(5) Uani 1 1 d . . . . .
H20A H 0.693234 0.585723 0.022260 0.026 Uiso 1 1 calc R U . . .
H20B H 0.718969 0.553070 -0.061696 0.026 Uiso 1 1 calc R U . . .
C21 C 0.86562(17) 0.42163(15) 0.00167(13) 0.0196(5) Uani 1 1 d . . . . .
C22 C 0.95057(17) 0.36979(16) 0.03793(14) 0.0196(5) Uani 1 1 d . . . . .
C23 C 0.97471(16) 0.37659(16) 0.11651(14) 0.0202(5) Uani 1 1 d . . . . .
H23 H 1.032110 0.342798 0.142238 0.024 Uiso 1 1 calc R U . . .
C24 C 0.91603(16) 0.43204(16) 0.15764(13) 0.0195(5) Uani 1 1 d . . . . .
C25 C 0.83096(17) 0.48035(16) 0.12189(13) 0.0192(5) Uani 1 1 d . . . . .
H25 H 0.790418 0.516773 0.151271 0.023 Uiso 1 1 calc R U . . .
C26 C 0.80461(17) 0.47574(15) 0.04303(13) 0.0183(5) Uani 1 1 d . . . . .
S2 S 0.94793(4) 0.44203(5) 0.25629(4) 0.02552(13) Uani 1 1 d . . . . .
O21 O 1.02728(14) 0.36977(17) 0.28732(13) 0.0443(6) Uani 1 1 d . . . . .
O22 O 0.97681(15) 0.55271(14) 0.22978(12) 0.0413(5) Uani 1 1 d . . . . .
O23 O 0.86026(12) 0.41535(13) 0.32171(10) 0.0285(4) Uani 1 1 d . . . . .
O3 O 0.89049(13) 0.23344(12) -0.09549(10) 0.0264(4) Uani 1 1 d . . . . .
H3 H 0.831308 0.228595 -0.100639 0.040 Uiso 1 1 calc R U . . .
C30 C 1.01179(18) 0.30405(16) -0.00330(15) 0.0247(5) Uani 1 1 d . . . . .
H30A H 1.080138 0.302985 0.009819 0.030 Uiso 1 1 calc R U . . .
H30B H 1.011142 0.337016 -0.070441 0.030 Uiso 1 1 calc R U . . .
C31 C 0.91197(17) 0.15923(16) -0.01138(14) 0.0211(5) Uani 1 1 d . . . . .
C32 C 0.87377(16) 0.05531(16) 0.02640(15) 0.0209(5) Uani 1 1 d . . . . .
C33 C 0.89974(17) -0.01485(17) 0.11065(16) 0.0243(5) Uani 1 1 d . . . . .
H33 H 0.876157 -0.085660 0.136548 0.029 Uiso 1 1 calc R U . . .
C34 C 0.95958(17) 0.01660(17) 0.15777(16) 0.0255(6) Uani 1 1 d D . . . .
C35 C 0.99663(18) 0.11884(17) 0.11968(15) 0.0248(5) Uani 1 1 d . . . . .
H35 H 1.038069 0.139647 0.152158 0.030 Uiso 1 1 calc R U . . .
C36 C 0.97390(17) 0.19124(16) 0.03461(15) 0.0213(5) Uani 1 1 d . . . . .
S3 S 0.98950(5) -0.07206(5) 0.26628(4) 0.03065(16) Uani 1 1 d D . . . .
O31 O 1.0287(2) -0.00422(19) 0.30638(17) 0.0381(4) Uani 0.6612(19) 1 d D . P A
1
O32 O 0.8991(2) -0.1170(2) 0.32221(18) 0.0381(4) Uani 0.6612(19) 1 d D . P A 1
O33 O 1.0581(2) -0.14381(19) 0.25554(18) 0.0381(4) Uani 0.6612(19) 1 d D . P A
1
O34 O 0.9536(4) -0.1785(3) 0.2754(3) 0.0381(4) Uani 0.3388(19) 1 d D . P A 2
O35 O 1.0941(3) -0.0846(4) 0.2586(3) 0.0381(4) Uani 0.3388(19) 1 d D . P A 2
O36 O 0.9404(4) -0.0459(3) 0.3320(2) 0.0381(4) Uani 0.3388(19) 1 d D . P A 2
O4 O 0.69611(13) 0.20651(11) -0.08988(10) 0.0241(4) Uani 1 1 d . . . . .
H4 H 0.672072 0.264564 -0.092946 0.036 Uiso 1 1 calc R U . . .
C40 C 0.80310(17) 0.01859(16) -0.02004(15) 0.0231(5) Uani 1 1 d . . . . .
H40A H 0.812652 0.062089 -0.086751 0.028 Uiso 1 1 calc R U . . .
H40B H 0.817174 -0.056115 -0.009248 0.028 Uiso 1 1 calc R U . . .
C41 C 0.64805(17) 0.12525(15) -0.01784(13) 0.0190(5) Uani 1 1 d . . . . .
C42 C 0.55419(16) 0.13719(15) 0.02016(13) 0.0179(4) Uani 1 1 d . . . . .
C43 C 0.51052(16) 0.04993(15) 0.09362(13) 0.0181(4) Uani 1 1 d . . . . .
H43 H 0.446946 0.056557 0.120616 0.022 Uiso 1 1 calc R U . . .
C44 C 0.55890(16) -0.04661(15) 0.12782(13) 0.0179(4) Uani 1 1 d . . . . .
C45 C 0.65194(17) -0.05767(15) 0.08892(13) 0.0191(5) Uani 1 1 d . . . . .
H45 H 0.684258 -0.124120 0.112327 0.023 Uiso 1 1 calc R U . . .
C46 C 0.69795(17) 0.02792(15) 0.01597(14) 0.0199(5) Uani 1 1 d . . . . .
S4 S 0.50682(4) -0.15352(4) 0.22658(3) 0.01624(10) Uani 1 1 d . . . . .
O41 O 0.41054(12) -0.12137(12) 0.25138(11) 0.0264(4) Uani 1 1 d . . . . .
O42 O 0.50481(12) -0.24579(11) 0.20515(10) 0.0218(4) Uani 1 1 d . . . . .
O43 O 0.57349(12) -0.17234(12) 0.29565(10) 0.0222(4) Uani 1 1 d . . . . .
C101 C 0.65008(17) 0.09086(17) 0.45255(16) 0.0279(11) Uani 0.5 1 d G . P B -1
C102 C 0.6474(2) 0.0266(2) 0.40509(19) 0.0240(10) Uani 0.5 1 d G . P B -1
C103 C 0.6769(3) 0.0677(3) 0.3109(2) 0.0337(13) Uani 0.5 1 d G . P B -1
H103 H 0.675046 0.024148 0.278774 0.040 Uiso 0.5 1 calc R U P B -1
C104 C 0.7092(3) 0.1729(3) 0.2643(2) 0.0421(17) Uani 0.5 1 d G . P B -1
H104 H 0.729179 0.200694 0.200490 0.051 Uiso 0.5 1 calc R U P B -1
C105 C 0.7119(3) 0.2371(3) 0.3118(2) 0.0499(18) Uani 0.5 1 d G . P B -1
H105 H 0.733788 0.308408 0.280150 0.060 Uiso 0.5 1 calc R U P B -1
C106 C 0.6824(3) 0.1961(2) 0.40590(19) 0.0325(11) Uani 0.5 1 d G . P B -1
H106 H 0.684205 0.239587 0.438077 0.039 Uiso 0.5 1 calc R U P B -1
C110 C 0.6217(4) 0.0507(4) 0.5549(3) 0.0256(11) Uani 0.5 1 d . . P B -1
H11A H 0.650047 -0.020663 0.585733 0.031 Uiso 0.5 1 calc R U P B -1
H11B H 0.649765 0.098433 0.577363 0.031 Uiso 0.5 1 calc R U P B -1
N111 N 0.51650(9) 0.04496(9) 0.57900(8) 0.0215(8) Uani 0.5 1 d G . P B -1
C112 C 0.47297(10) -0.02368(9) 0.66098(8) 0.0250(10) Uani 0.5 1 d G . P B -1
H112 H 0.504910 -0.076880 0.708089 0.030 Uiso 0.5 1 calc R U P B -1
N113 N 0.37580(10) -0.00298(10) 0.66385(9) 0.0280(9) Uani 0.5 1 d G . P B -1
C114 C 0.35926(10) 0.07846(10) 0.58365(9) 0.0356(12) Uani 0.5 1 d G . P B -1
H114 H 0.297646 0.109319 0.567127 0.043 Uiso 0.5 1 calc R U P B -1
C115 C 0.44622(9) 0.10809(9) 0.53118(8) 0.0331(12) Uani 0.5 1 d G . P B -1
H115 H 0.456142 0.163302 0.471487 0.040 Uiso 0.5 1 calc R U P B -1
C116 C 0.30375(12) -0.05009(14) 0.74397(11) 0.0325(11) Uani 0.5 1 d G . P B -1
H11C H 0.238537 -0.021954 0.726254 0.039 Uiso 0.5 1 calc R U P B -1
H11D H 0.318718 -0.026836 0.791151 0.039 Uiso 0.5 1 calc R U P B -1
C117 C 0.29873(14) -0.17436(15) 0.78748(12) 0.0336(13) Uani 0.5 1 d G . P B -1
H11E H 0.360189 -0.203445 0.814197 0.040 Uiso 0.5 1 calc R U P B -1
H11F H 0.244500 -0.198330 0.837466 0.040 Uiso 0.5 1 calc R U P B -1
C118 C 0.28302(14) -0.21798(14) 0.71633(12) 0.0289(13) Uani 0.5 1 d G . P B -1
H11G H 0.338677 -0.197035 0.667709 0.035 Uiso 0.5 1 calc R U P B -1
H11H H 0.280377 -0.296375 0.746260 0.035 Uiso 0.5 1 calc R U P B -1
C119 C 0.18909(14) -0.17560(16) 0.67435(13) 0.0350(13) Uani 0.5 1 d G . P B -1
H11I H 0.171721 -0.217179 0.641973 0.052 Uiso 0.5 1 calc R U P B -1
H11J H 0.198093 -0.101196 0.631268 0.052 Uiso 0.5 1 calc R U P B -1
H11K H 0.136691 -0.181021 0.722665 0.052 Uiso 0.5 1 calc R U P B -1
C120 C 0.60694(12) -0.08333(13) 0.45017(11) 0.0218(10) Uani 0.5 1 d G . P B -1
H12A H 0.639892 -0.126546 0.419450 0.026 Uiso 0.5 1 calc R U P B -1
H12B H 0.620717 -0.115699 0.514722 0.026 Uiso 0.5 1 calc R U P B -1
N121 N 0.50154(11) -0.08477(12) 0.44675(10) 0.0229(9) Uani 0.5 1 d G . P B -1
C122 C 0.44955(11) 0.00067(12) 0.39523(10) 0.0271(11) Uani 0.5 1 d G . P B -1
H122 H 0.475050 0.069302 0.357204 0.033 Uiso 0.5 1 calc R U P B -1
N123 N 0.35456(12) -0.02961(13) 0.40782(11) 0.0347(11) Uani 0.5 1 d G . P B -1
C124 C 0.34783(13) -0.13373(13) 0.46715(11) 0.0362(13) Uani 0.5 1 d G . P B -1
H124 H 0.289943 -0.175261 0.488076 0.043 Uiso 0.5 1 calc R U P B -1
C125 C 0.43869(13) -0.16785(12) 0.49121(11) 0.0352(13) Uani 0.5 1 d G . P B -1
H125 H 0.455302 -0.237356 0.531847 0.042 Uiso 0.5 1 calc R U P B -1
C126 C 0.27440(13) 0.04155(15) 0.36479(12) 0.058(2) Uani 0.5 1 d G . P B -1
H12C H 0.275212 0.106622 0.375696 0.070 Uiso 0.5 1 calc R U P B -1
H12D H 0.210868 0.005656 0.392468 0.070 Uiso 0.5 1 calc R U P B -1
C127 C 0.28671(15) 0.07174(18) 0.25926(14) 0.0418(15) Uani 0.5 1 d G . P B -1
H12E H 0.355208 0.091814 0.233412 0.050 Uiso 0.5 1 calc R U P B -1
H12F H 0.269074 0.010836 0.247183 0.050 Uiso 0.5 1 calc R U P B -1
C128 C 0.22003(17) 0.1635(2) 0.21693(16) 0.0565(17) Uani 0.5 1 d G . P B -1
H12G H 0.238783 0.225161 0.227430 0.068 Uiso 0.5 1 calc R U P B -1
H12H H 0.151706 0.144132 0.243876 0.068 Uiso 0.5 1 calc R U P B -1
C129 C 0.2304(2) 0.1906(2) 0.11367(18) 0.058(2) Uani 0.5 1 d G . P B -1
H12I H 0.208078 0.263337 0.080433 0.087 Uiso 0.5 1 calc R U P B -1
H12J H 0.190814 0.141392 0.102577 0.087 Uiso 0.5 1 calc R U P B -1
H12K H 0.299032 0.184387 0.092429 0.087 Uiso 0.5 1 calc R U P B -1
O10W O 0.45235(11) 0.37592(12) 0.57019(10) 0.0244(4) Uani 1 1 d . . . . .
O11W O 0.61190(12) 0.48259(13) 0.35097(11) 0.0295(4) Uani 1 1 d . . . . .
O12W O 0.67594(18) 0.64120(15) 0.18241(13) 0.0533(6) Uani 1 1 d . . . . .
O13W O 0.76442(15) 0.74746(16) 0.3046(2) 0.0690(9) Uani 1 1 d . . . . .
O15W O 0.0337(3) 0.1548(2) 0.3807(2) 0.0685(12) Uani 0.724(4) 1 d . . P C 1
O16W O 0.0930(3) 0.8681(3) 0.4667(2) 0.0634(12) Uani 0.6667 1 d . . P D 1
O17W O -0.0497(8) 0.1177(6) 0.3960(6) 0.0685(12) Uani 0.276(4) 1 d . . P C 2
O18W O 0.1642(3) 0.8882(3) 0.4392(3) 0.0530(13) Uani 0.5 1 d . . P E 2
O19W O 0.2263(6) 0.1533(5) 0.3919(6) 0.076(2) Uani 0.3333 1 d . . P F 2
Cl1 Cl 0.1646(4) 0.2213(3) 0.4892(4) 0.1121(17) Uani 0.316(4) 1 d . . P G 1
Cl2 Cl 0.1731(7) 0.2152(6) 0.5274(7) 0.1121(17) Uani 0.184(4) 1 d . . P G 2
Na1 Na 0.8347(3) 0.7259(3) 0.1675(3) 0.0936(13) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O04W 2.4867(16) . ?
Ce1 O03W 2.5087(16) . ?
Ce1 O01W 2.5193(16) . ?
Ce1 O09W 2.5214(17) . ?
Ce1 O02W 2.5216(18) . ?
Ce1 O05W 2.5300(15) . ?
Ce1 O08W 2.5631(15) . ?
Ce1 O07W 2.5642(17) . ?
Ce1 O06W 2.5783(16) . ?
O01W H01A 0.8502 . ?
O01W H01B 0.8497 . ?
O02W H02A 0.8496 . ?
O02W H02B 0.8500 . ?
O03W H03A 0.8498 . ?
O03W H03B 0.8491 . ?
O04W H04A 0.8496 . ?
O04W H04B 0.8502 . ?
O05W H05A 0.8500 . ?
O05W H05B 0.8500 . ?
O06W H06A 0.8499 . ?
O06W H06B 0.8497 . ?
O07W H07A 0.8501 . ?
O07W H07B 0.8499 . ?
O08W H08A 0.8501 . ?
O08W H08B 0.8500 . ?
O09W H09A 0.8503 . ?
O09W H09B 0.8487 . ?
O1 C11 1.381(3) . ?
O1 H1 0.8400 . ?
C10 C16 1.517(3) . ?
C10 C42 1.527(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.403(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.402(3) . ?
C12 C20 1.516(3) . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(3) . ?
C14 S1 1.763(2) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
S1 O13 1.4461(17) . ?
S1 O12 1.4581(19) . ?
S1 O11 1.4654(18) . ?
O2 C21 1.374(3) . ?
O2 H2 0.8400 . ?
C20 C26 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.393(3) . ?
C21 C22 1.404(3) . ?
C22 C23 1.395(3) . ?
C22 C30 1.512(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 S2 1.768(2) . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
S2 O21 1.437(2) . ?
S2 O23 1.4601(17) . ?
S2 O22 1.4734(19) . ?
O22 Na1 2.940(4) . ?
O3 C31 1.380(2) . ?
O3 H3 0.8400 . ?
C30 C36 1.517(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.396(4) . ?
C31 C32 1.412(3) . ?
C32 C33 1.385(3) . ?
C32 C40 1.524(4) . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 S3 1.761(2) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
S3 O36 1.359(4) . ?
S3 O33 1.389(3) . ?
S3 O35 1.442(4) . ?
S3 O32 1.449(3) . ?
S3 O31 1.498(3) . ?
S3 O34 1.523(4) . ?
O4 C41 1.365(2) . ?
O4 H4 0.8400 . ?
C40 C46 1.518(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.398(3) . ?
C41 C46 1.408(3) . ?
C42 C43 1.394(3) . ?
C43 C44 1.390(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(3) . ?
C44 S4 1.7688(19) . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
S4 O41 1.4452(17) . ?
S4 O42 1.4608(16) . ?
S4 O43 1.4662(16) . ?
C101 C102 1.4017(17) . ?
C101 C106 1.4018(17) . ?
C101 C110 1.519(5) . ?
C102 C103 1.4019(17) . ?
C102 C120 1.494(3) . ?
C103 C104 1.4019(17) . ?
C103 H103 0.9500 . ?
C104 C105 1.4020(17) . ?
C104 H104 0.9500 . ?
C105 C106 1.4018(17) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C110 N111 1.455(5) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
N111 C112 1.3573 . ?
N111 C115 1.3575 . ?
C112 N113 1.3574 . ?
C112 H112 0.9500 . ?
N113 C114 1.3572 . ?
N113 C116 1.4650 . ?
C114 C115 1.3577 . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 C117 1.5693 . ?
C116 H11C 0.9900 . ?
C116 H11D 0.9900 . ?
C117 C118 1.5472 . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C118 C119 1.5152 . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 N121 1.4643 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
N121 C122 1.3621 . ?
N121 C125 1.3624 . ?
C122 N123 1.3623 . ?
C122 H122 0.9500 . ?
N123 C124 1.3622 . ?
N123 C126 1.4807 . ?
C124 C125 1.3624 . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C127 1.5705 . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C127 C128 1.5002 . ?
C127 H12E 0.9900 . ?
C127 H12F 0.9900 . ?
C128 C129 1.5436 . ?
C128 H12G 0.9900 . ?
C128 H12H 0.9900 . ?
C129 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
O12W Na1 2.476(5) . ?
O13W Na1 2.443(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O04W Ce1 O03W 80.48(5) . . ?
O04W Ce1 O01W 71.62(6) . . ?
O03W Ce1 O01W 71.26(5) . . ?
O04W Ce1 O09W 76.49(6) . . ?
O03W Ce1 O09W 135.07(5) . . ?
O01W Ce1 O09W 133.42(5) . . ?
O04W Ce1 O02W 138.11(5) . . ?
O03W Ce1 O02W 74.79(5) . . ?
O01W Ce1 O02W 68.66(6) . . ?
O09W Ce1 O02W 143.14(5) . . ?
O04W Ce1 O05W 77.69(5) . . ?
O03W Ce1 O05W 139.03(5) . . ?
O01W Ce1 O05W 69.10(5) . . ?
O09W Ce1 O05W 71.61(5) . . ?
O02W Ce1 O05W 99.74(6) . . ?
O04W Ce1 O08W 69.08(5) . . ?
O03W Ce1 O08W 68.40(5) . . ?
O01W Ce1 O08W 127.00(6) . . ?
O09W Ce1 O08W 67.48(5) . . ?
O02W Ce1 O08W 128.29(5) . . ?
O05W Ce1 O08W 131.83(6) . . ?
O04W Ce1 O07W 135.86(5) . . ?
O03W Ce1 O07W 75.95(6) . . ?
O01W Ce1 O07W 131.64(6) . . ?
O09W Ce1 O07W 94.82(6) . . ?
O02W Ce1 O07W 69.08(6) . . ?
O05W Ce1 O07W 141.05(5) . . ?
O08W Ce1 O07W 67.69(6) . . ?
O04W Ce1 O06W 141.44(5) . . ?
O03W Ce1 O06W 137.89(6) . . ?
O01W Ce1 O06W 117.67(6) . . ?
O09W Ce1 O06W 71.34(6) . . ?
O02W Ce1 O06W 71.90(5) . . ?
O05W Ce1 O06W 72.47(5) . . ?
O08W Ce1 O06W 115.28(6) . . ?
O07W Ce1 O06W 68.59(5) . . ?
Ce1 O01W H01A 124.0 . . ?
Ce1 O01W H01B 126.0 . . ?
H01A O01W H01B 109.5 . . ?
Ce1 O02W H02A 121.4 . . ?
Ce1 O02W H02B 120.4 . . ?
H02A O02W H02B 110.2 . . ?
Ce1 O03W H03A 115.1 . . ?
Ce1 O03W H03B 116.1 . . ?
H03A O03W H03B 111.5 . . ?
Ce1 O04W H04A 115.2 . . ?
Ce1 O04W H04B 114.7 . . ?
H04A O04W H04B 110.8 . . ?
Ce1 O05W H05A 124.7 . . ?
Ce1 O05W H05B 125.8 . . ?
H05A O05W H05B 108.6 . . ?
Ce1 O06W H06A 110.3 . . ?
Ce1 O06W H06B 110.4 . . ?
H06A O06W H06B 109.7 . . ?
Ce1 O07W H07A 116.4 . . ?
Ce1 O07W H07B 121.7 . . ?
H07A O07W H07B 108.9 . . ?
Ce1 O08W H08A 121.6 . . ?
Ce1 O08W H08B 122.3 . . ?
H08A O08W H08B 109.3 . . ?
Ce1 O09W H09A 111.9 . . ?
Ce1 O09W H09B 112.6 . . ?
H09A O09W H09B 112.4 . . ?
C11 O1 H1 109.5 . . ?
C16 C10 C42 112.48(17) . . ?
C16 C10 H10A 109.1 . . ?
C42 C10 H10A 109.1 . . ?
C16 C10 H10B 109.1 . . ?
C42 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O1 C11 C12 121.72(19) . . ?
O1 C11 C16 116.4(2) . . ?
C12 C11 C16 121.9(2) . . ?
C13 C12 C11 117.7(2) . . ?
C13 C12 C20 119.3(2) . . ?
C11 C12 C20 123.02(19) . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 S1 121.70(17) . . ?
C15 C14 S1 117.39(16) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 118.8(2) . . ?
C15 C16 C10 120.53(19) . . ?
C11 C16 C10 120.71(19) . . ?
O13 S1 O12 113.35(12) . . ?
O13 S1 O11 112.54(11) . . ?
O12 S1 O11 111.19(11) . . ?
O13 S1 C14 106.39(10) . . ?
O12 S1 C14 106.30(11) . . ?
O11 S1 C14 106.49(10) . . ?
C21 O2 H2 109.5 . . ?
C12 C20 C26 112.90(16) . . ?
C12 C20 H20A 109.0 . . ?
C26 C20 H20A 109.0 . . ?
C12 C20 H20B 109.0 . . ?
C26 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
O2 C21 C26 116.5(2) . . ?
O2 C21 C22 121.2(2) . . ?
C26 C21 C22 122.2(2) . . ?
C23 C22 C21 117.7(2) . . ?
C23 C22 C30 120.5(2) . . ?
C21 C22 C30 121.7(2) . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 S2 120.71(17) . . ?
C25 C24 S2 118.97(18) . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 118.3(2) . . ?
C21 C26 C20 121.2(2) . . ?
C25 C26 C20 120.4(2) . . ?
O21 S2 O23 113.45(10) . . ?
O21 S2 O22 111.86(12) . . ?
O23 S2 O22 110.34(11) . . ?
O21 S2 C24 106.80(12) . . ?
O23 S2 C24 106.42(10) . . ?
O22 S2 C24 107.59(10) . . ?
S2 O22 Na1 120.82(13) . . ?
C31 O3 H3 109.5 . . ?
C22 C30 C36 111.48(18) . . ?
C22 C30 H30A 109.3 . . ?
C36 C30 H30A 109.3 . . ?
C22 C30 H30B 109.3 . . ?
C36 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
O3 C31 C36 116.99(18) . . ?
O3 C31 C32 121.7(2) . . ?
C36 C31 C32 121.32(19) . . ?
C33 C32 C31 118.2(2) . . ?
C33 C32 C40 118.94(19) . . ?
C31 C32 C40 122.86(19) . . ?
C32 C33 C34 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 S3 120.74(16) . . ?
C35 C34 S3 119.2(2) . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 118.6(2) . . ?
C35 C36 C30 119.5(2) . . ?
C31 C36 C30 121.80(19) . . ?
O36 S3 O35 122.1(3) . . ?
O33 S3 O32 116.11(16) . . ?
O33 S3 O31 112.43(17) . . ?
O32 S3 O31 106.06(17) . . ?
O36 S3 O34 110.0(3) . . ?
O35 S3 O34 102.6(3) . . ?
O36 S3 C34 110.1(2) . . ?
O33 S3 C34 108.77(14) . . ?
O35 S3 C34 106.9(2) . . ?
O32 S3 C34 107.52(13) . . ?
O31 S3 C34 105.32(12) . . ?
O34 S3 C34 103.4(2) . . ?
C41 O4 H4 109.5 . . ?
C46 C40 C32 111.34(19) . . ?
C46 C40 H40A 109.4 . . ?
C32 C40 H40A 109.4 . . ?
C46 C40 H40B 109.4 . . ?
C32 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
O4 C41 C42 122.17(17) . . ?
O4 C41 C46 116.28(19) . . ?
C42 C41 C46 121.55(17) . . ?
C43 C42 C41 118.33(18) . . ?
C43 C42 C10 119.62(19) . . ?
C41 C42 C10 122.00(17) . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.31(17) . . ?
C43 C44 S4 120.28(16) . . ?
C45 C44 S4 119.23(14) . . ?
C46 C45 C44 120.43(19) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 118.6(2) . . ?
C45 C46 C40 120.17(18) . . ?
C41 C46 C40 121.00(17) . . ?
O41 S4 O42 112.68(10) . . ?
O41 S4 O43 112.91(10) . . ?
O42 S4 O43 110.12(9) . . ?
O41 S4 C44 107.63(9) . . ?
O42 S4 C44 107.99(9) . . ?
O43 S4 C44 105.07(10) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C110 122.7(2) . . ?
C106 C101 C110 117.2(2) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 C120 122.07(18) . . ?
C103 C102 C120 117.79(18) . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
N111 C110 C101 112.5(3) . . ?
N111 C110 H11A 109.1 . . ?
C101 C110 H11A 109.1 . . ?
N111 C110 H11B 109.1 . . ?
C101 C110 H11B 109.1 . . ?
H11A C110 H11B 107.8 . . ?
C112 N111 C115 108.0 . . ?
C112 N111 C110 123.04(18) . . ?
C115 N111 C110 128.77(18) . . ?
N111 C112 N113 108.0 . . ?
N111 C112 H112 126.0 . . ?
N113 C112 H112 126.0 . . ?
C114 N113 C112 108.0 . . ?
C114 N113 C116 125.7 . . ?
C112 N113 C116 125.8 . . ?
N113 C114 C115 108.0 . . ?
N113 C114 H114 126.0 . . ?
C115 C114 H114 126.0 . . ?
N111 C115 C114 108.0 . . ?
N111 C115 H115 126.0 . . ?
C114 C115 H115 126.0 . . ?
N113 C116 C117 115.2 . . ?
N113 C116 H11C 108.5 . . ?
C117 C116 H11C 108.5 . . ?
N113 C116 H11D 108.5 . . ?
C117 C116 H11D 108.5 . . ?
H11C C116 H11D 107.5 . . ?
C118 C117 C116 111.9 . . ?
C118 C117 H11E 109.2 . . ?
C116 C117 H11E 109.2 . . ?
C118 C117 H11F 109.2 . . ?
C116 C117 H11F 109.2 . . ?
H11E C117 H11F 107.9 . . ?
C119 C118 C117 110.7 . . ?
C119 C118 H11G 109.5 . . ?
C117 C118 H11G 109.5 . . ?
C119 C118 H11H 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11G C118 H11H 108.1 . . ?
C118 C119 H11I 109.5 . . ?
C118 C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
N121 C120 C102 111.89(14) . . ?
N121 C120 H12A 109.2 . . ?
C102 C120 H12A 109.2 . . ?
N121 C120 H12B 109.2 . . ?
C102 C120 H12B 109.2 . . ?
H12A C120 H12B 107.9 . . ?
C122 N121 C125 108.0 . . ?
C122 N121 C120 124.0 . . ?
C125 N121 C120 128.0 . . ?
N121 C122 N123 108.0 . . ?
N121 C122 H122 126.0 . . ?
N123 C122 H122 126.0 . . ?
C124 N123 C122 108.0 . . ?
C124 N123 C126 127.5 . . ?
C122 N123 C126 124.5 . . ?
N123 C124 C125 108.0 . . ?
N123 C124 H124 126.0 . . ?
C125 C124 H124 126.0 . . ?
C124 C125 N121 108.0 . . ?
C124 C125 H125 126.0 . . ?
N121 C125 H125 126.0 . . ?
N123 C126 C127 110.0 . . ?
N123 C126 H12C 109.7 . . ?
C127 C126 H12C 109.7 . . ?
N123 C126 H12D 109.7 . . ?
C127 C126 H12D 109.7 . . ?
H12C C126 H12D 108.2 . . ?
C128 C127 C126 107.1 . . ?
C128 C127 H12E 110.3 . . ?
C126 C127 H12E 110.3 . . ?
C128 C127 H12F 110.3 . . ?
C126 C127 H12F 110.3 . . ?
H12E C127 H12F 108.6 . . ?
C127 C128 C129 106.7 . . ?
C127 C128 H12G 110.4 . . ?
C129 C128 H12G 110.4 . . ?
C127 C128 H12H 110.4 . . ?
C129 C128 H12H 110.4 . . ?
H12G C128 H12H 108.6 . . ?
C128 C129 H12I 109.5 . . ?
C128 C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
C128 C129 H12K 109.5 . . ?
H12I C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
O13W Na1 O12W 83.71(15) . . ?
O13W Na1 O22 105.51(15) . . ?
O12W Na1 O22 106.21(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 177.33(18) . . . . ?
C16 C11 C12 C13 -1.1(3) . . . . ?
O1 C11 C12 C20 -3.8(3) . . . . ?
C16 C11 C12 C20 177.71(19) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C20 C12 C13 C14 -178.02(18) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C12 C13 C14 S1 179.71(15) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
S1 C14 C15 C16 179.64(15) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C14 C15 C16 C10 179.24(18) . . . . ?
O1 C11 C16 C15 -178.01(18) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
O1 C11 C16 C10 3.1(3) . . . . ?
C12 C11 C16 C10 -178.34(18) . . . . ?
C42 C10 C16 C15 -86.6(2) . . . . ?
C42 C10 C16 C11 92.2(2) . . . . ?
C13 C14 S1 O13 -118.76(18) . . . . ?
C15 C14 S1 O13 60.96(19) . . . . ?
C13 C14 S1 O12 120.14(18) . . . . ?
C15 C14 S1 O12 -60.14(18) . . . . ?
C13 C14 S1 O11 1.5(2) . . . . ?
C15 C14 S1 O11 -178.79(15) . . . . ?
C13 C12 C20 C26 87.8(2) . . . . ?
C11 C12 C20 C26 -91.0(2) . . . . ?
O2 C21 C22 C23 177.38(18) . . . . ?
C26 C21 C22 C23 -2.0(3) . . . . ?
O2 C21 C22 C30 -5.6(3) . . . . ?
C26 C21 C22 C30 175.02(18) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C30 C22 C23 C24 -176.51(18) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C22 C23 C24 S2 -179.07(15) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
S2 C24 C25 C26 178.75(15) . . . . ?
O2 C21 C26 C25 -177.70(17) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
O2 C21 C26 C20 4.6(3) . . . . ?
C22 C21 C26 C20 -176.01(18) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C24 C25 C26 C20 177.79(18) . . . . ?
C12 C20 C26 C21 85.6(2) . . . . ?
C12 C20 C26 C25 -92.1(2) . . . . ?
C23 C24 S2 O21 -10.3(2) . . . . ?
C25 C24 S2 O21 169.53(17) . . . . ?
C23 C24 S2 O23 -131.76(17) . . . . ?
C25 C24 S2 O23 48.04(19) . . . . ?
C23 C24 S2 O22 109.98(18) . . . . ?
C25 C24 S2 O22 -70.22(19) . . . . ?
O21 S2 O22 Na1 -178.12(14) . . . . ?
O23 S2 O22 Na1 -50.82(16) . . . . ?
C24 S2 O22 Na1 64.89(16) . . . . ?
C23 C22 C30 C36 91.2(3) . . . . ?
C21 C22 C30 C36 -85.8(2) . . . . ?
O3 C31 C32 C33 179.2(2) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
O3 C31 C32 C40 -2.8(3) . . . . ?
C36 C31 C32 C40 177.7(2) . . . . ?
C31 C32 C33 C34 1.6(3) . . . . ?
C40 C32 C33 C34 -176.5(2) . . . . ?
C32 C33 C34 C35 -1.7(4) . . . . ?
C32 C33 C34 S3 178.22(18) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
S3 C34 C35 C36 -179.41(19) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C34 C35 C36 C30 177.2(2) . . . . ?
O3 C31 C36 C35 179.6(2) . . . . ?
C32 C31 C36 C35 -0.8(3) . . . . ?
O3 C31 C36 C30 3.2(3) . . . . ?
C32 C31 C36 C30 -177.2(2) . . . . ?
C22 C30 C36 C35 -79.8(3) . . . . ?
C22 C30 C36 C31 96.6(3) . . . . ?
C33 C34 S3 O36 -106.5(3) . . . . ?
C35 C34 S3 O36 73.4(3) . . . . ?
C33 C34 S3 O33 75.3(2) . . . . ?
C35 C34 S3 O33 -104.8(2) . . . . ?
C33 C34 S3 O35 118.8(3) . . . . ?
C35 C34 S3 O35 -61.2(3) . . . . ?
C33 C34 S3 O32 -51.2(3) . . . . ?
C35 C34 S3 O32 128.7(2) . . . . ?
C33 C34 S3 O31 -164.0(2) . . . . ?
C35 C34 S3 O31 16.0(2) . . . . ?
C33 C34 S3 O34 11.0(3) . . . . ?
C35 C34 S3 O34 -169.0(3) . . . . ?
C33 C32 C40 C46 82.8(2) . . . . ?
C31 C32 C40 C46 -95.2(2) . . . . ?
O4 C41 C42 C43 179.9(2) . . . . ?
C46 C41 C42 C43 0.5(3) . . . . ?
O4 C41 C42 C10 -2.7(3) . . . . ?
C46 C41 C42 C10 177.8(2) . . . . ?
C16 C10 C42 C43 89.7(2) . . . . ?
C16 C10 C42 C41 -87.6(2) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C10 C42 C43 C44 -177.8(2) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C42 C43 C44 S4 174.96(17) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
S4 C44 C45 C46 -174.57(18) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
C44 C45 C46 C40 173.9(2) . . . . ?
O4 C41 C46 C45 -179.5(2) . . . . ?
C42 C41 C46 C45 0.0(3) . . . . ?
O4 C41 C46 C40 6.1(3) . . . . ?
C42 C41 C46 C40 -174.4(2) . . . . ?
C32 C40 C46 C45 -92.0(2) . . . . ?
C32 C40 C46 C41 82.2(2) . . . . ?
C43 C44 S4 O41 5.6(2) . . . . ?
C45 C44 S4 O41 -179.22(18) . . . . ?
C43 C44 S4 O42 127.52(19) . . . . ?
C45 C44 S4 O42 -57.3(2) . . . . ?
C43 C44 S4 O43 -114.96(19) . . . . ?
C45 C44 S4 O43 60.2(2) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C110 C101 C102 C103 -178.3(3) . . . . ?
C106 C101 C102 C120 -175.5(3) . . . . ?
C110 C101 C102 C120 6.2(4) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C120 C102 C103 C104 175.7(3) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C110 C101 C106 C105 178.4(3) . . . . ?
C102 C101 C110 N111 -78.2(4) . . . . ?
C106 C101 C110 N111 103.5(3) . . . . ?
C101 C110 N111 C112 153.1(2) . . . . ?
C101 C110 N111 C115 -32.6(5) . . . . ?
C115 N111 C112 N113 0.0 . . . . ?
C110 N111 C112 N113 175.4(3) . . . . ?
N111 C112 N113 C114 0.0 . . . . ?
N111 C112 N113 C116 -172.2 . . . . ?
C112 N113 C114 C115 0.0 . . . . ?
C116 N113 C114 C115 172.2 . . . . ?
C112 N111 C115 C114 0.0 . . . . ?
C110 N111 C115 C114 -175.0(3) . . . . ?
N113 C114 C115 N111 0.0 . . . . ?
C114 N113 C116 C117 132.1 . . . . ?
C112 N113 C116 C117 -57.0 . . . . ?
N113 C116 C117 C118 -54.1 . . . . ?
C116 C117 C118 C119 -59.3 . . . . ?
C101 C102 C120 N121 87.7(2) . . . . ?
C103 C102 C120 N121 -87.93(13) . . . . ?
C102 C120 N121 C122 10.81(14) . . . . ?
C102 C120 N121 C125 -170.06(14) . . . . ?
C125 N121 C122 N123 0.0 . . . . ?
C120 N121 C122 N123 179.3 . . . . ?
N121 C122 N123 C124 0.0 . . . . ?
N121 C122 N123 C126 178.8 . . . . ?
C122 N123 C124 C125 0.0 . . . . ?
C126 N123 C124 C125 -178.7 . . . . ?
N123 C124 C125 N121 0.0 . . . . ?
C122 N121 C125 C124 0.0 . . . . ?
C120 N121 C125 C124 -179.2 . . . . ?
C124 N123 C126 C127 -112.1 . . . . ?
C122 N123 C126 C127 69.4 . . . . ?
N123 C126 C127 C128 -166.0 . . . . ?
C126 C127 C128 C129 -178.5 . . . . ?

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
O01W H01A O11 0.85 1.90 2.731(2) 167.0 . yes
O01W H01B O42 0.85 1.99 2.812(2) 161.9 1_565 yes
O02W H02A O12 0.85 1.92 2.719(3) 155.0 . yes
O02W H02B O21 0.85 2.29 2.952(3) 135.2 1_455 yes
O02W H02B O22 0.85 2.41 3.226(3) 160.5 1_455 yes
O03W H03A O10W 0.85 1.93 2.778(2) 177.9 . yes
O03W H03B Cl1^a 0.85 2.24 3.054(6) 161.2 . yes
O03W H03B Cl2^b 0.85 2.11 2.948(9) 169.8 . yes
O04W H04A O10W 0.85 1.99 2.780(2) 155.5 2_666 yes
O04W H04B O11W 0.85 1.92 2.727(2) 158.1 2_666 yes
O05W H05A O41 0.85 1.99 2.838(2) 174.4 1_565 yes
O05W H05B O33^a 0.85 1.97 2.764(3) 155.1 1_465 yes
O05W H05B O35^b 0.85 1.91 2.755(4) 174.7 1_465 yes
O06W H06A O22 0.85 1.99 2.810(3) 161.6 1_455 yes
O06W H06B O33^a 0.85 1.99 2.798(3) 158.1 1_465 yes
O06W H06B O34^b 0.85 2.09 2.703(4) 128.8 1_465 yes
O07W H07A O06W 0.85 2.31 3.152(2) 170.9 2_566 yes
O07W H07B Cl1^a 0.85 2.05 2.829(5) 152.1 . yes
O07W H07B Cl2^b 0.85 2.18 2.862(8) 137.5 . yes
O08W H08A O23 0.85 1.88 2.719(3) 170.1 2_666 yes
O08W H08B O13W 0.85 2.11 2.809(2) 138.8 2_666 yes
O09W H09A O23 0.85 1.95 2.798(2) 176.2 2_666 yes
O09W H09B O16W^a 0.85 1.92 2.607(4) 136.9 . yes
O09W H09B O18W^b 0.85 1.99 2.813(5) 163.2 . yes
O1 H1 O2 0.84 1.90 2.693(3) 156.4 . yes
O2 H2 O3 0.84 2.01 2.801(2) 156.0 . yes
O3 H3 O4 0.84 1.88 2.713(3) 170.0 . yes
O4 H4 O1 0.84 1.88 2.703(2) 164.4 . yes

_refine_diff_density_max         1.293
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_170807B_ndl
_database_code_depnum_ccdc_archive 'CCDC 1951751'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT973_170807B_ndl         
;
PROBLEM: Check Calcd Positive Resid. Density on       Ce2       2.71 eA-3
          
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

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

# 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         
;
C28 H46 Ce Na O28 S4, C28 H38 Ce O24 S4, 2(C28 H20 O16 S4), Cl, 
3(C16 H20 N4), 20(H2 O)
;
_chemical_formula_sum            'C160 H224 Ce2 Cl N12 Na O104 S16'
_chemical_formula_weight         4831.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 '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                   13.9722(3)
_cell_length_b                   17.1363(7)
_cell_length_c                   44.1982(12)
_cell_angle_alpha                97.328(3)
_cell_angle_beta                 93.974(2)
_cell_angle_gamma                100.205(3)
_cell_volume                     10284.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.634
_cell_measurement_theta_max      67.165
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105981
_diffrn_orient_matrix_UB_12      -0.0101662
_diffrn_orient_matrix_UB_13      -0.0352803
_diffrn_orient_matrix_UB_21      -0.0031638
_diffrn_orient_matrix_UB_22      -0.0906637
_diffrn_orient_matrix_UB_23      -0.0011661
_diffrn_orient_matrix_UB_31      -0.1119865
_diffrn_orient_matrix_UB_32      -0.0139098
_diffrn_orient_matrix_UB_33      0.0000320

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             5000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    5.961
_shelx_estimated_absorpt_T_min   0.220
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76121
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            87124
_diffrn_reflns_av_unetI/netI     0.1317
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         3.735
_diffrn_reflns_theta_max         68.054
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             36681
_reflns_number_gt                21259
_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, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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)'
_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)+(0.0800P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36681
_refine_ls_number_parameters     2669
_refine_ls_number_restraints     407
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.1084
_refine_ls_wR_factor_ref         0.2942
_refine_ls_wR_factor_gt          0.2528
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_restrained_S_all      1.282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.30014(5) 0.18145(5) 0.25712(2) 0.0594(2) Uani 1 1 d . . . . .
O11W O 0.3974(7) 0.2689(6) 0.2224(2) 0.081(3) Uani 1 1 d . . . . .
H11Y H 0.459210 0.277590 0.222250 0.121 Uiso 1 1 d . U . . .
H11Z H 0.372370 0.293550 0.209280 0.121 Uiso 1 1 d . U . . .
O12W O 0.2875(8) 0.3293(6) 0.2656(2) 0.087(3) Uani 1 1 d . . . . .
H12Y H 0.252420 0.343230 0.251550 0.131 Uiso 1 1 d . U . . .
H12Z H 0.268690 0.344580 0.282930 0.131 Uiso 1 1 d . U . . .
O13W O 0.1831(9) 0.2121(8) 0.2946(3) 0.104(4) Uani 1 1 d . U . . .
H13Y H 0.131420 0.230210 0.290790 0.157 Uiso 1 1 d . U . . .
H13Z H 0.188760 0.205060 0.313310 0.157 Uiso 1 1 d . U . . .
O14W O 0.1575(7) 0.0685(6) 0.2506(2) 0.082(3) Uani 1 1 d . . . . .
H14Y H 0.124100 0.057660 0.265380 0.123 Uiso 1 1 d . U . . .
H14Z H 0.121270 0.054770 0.233830 0.123 Uiso 1 1 d . U . . .
O15W O 0.3190(7) 0.0805(6) 0.2114(2) 0.072(2) Uani 1 1 d . . . . .
H15Y H 0.271930 0.050420 0.199960 0.108 Uiso 1 1 d . U . . .
H15Z H 0.372870 0.068190 0.206720 0.108 Uiso 1 1 d . U . . .
O16W O 0.4733(6) 0.1609(9) 0.2572(2) 0.101(4) Uani 1 1 d . . . . .
H16Y H 0.509870 0.171540 0.243080 0.151 Uiso 1 1 d . U . . .
H16Z H 0.507480 0.154530 0.273010 0.151 Uiso 1 1 d . U . . .
O17W O 0.3227(7) 0.0748(6) 0.2887(2) 0.081(3) Uani 1 1 d . . . . .
H17Y H 0.299380 0.026120 0.281630 0.121 Uiso 1 1 d . U . . .
H17Z H 0.377340 0.077160 0.298870 0.121 Uiso 1 1 d . U . . .
O18W O 0.3942(8) 0.2563(9) 0.3037(3) 0.120(5) Uani 1 1 d D . . . .
H18Y H 0.454520 0.256950 0.308250 0.180 Uiso 1 1 d . U . . .
H18Z H 0.369450 0.275250 0.319390 0.180 Uiso 1 1 d . U . . .
Ce2 Ce 0.70728(4) 0.91874(4) 0.23667(2) 0.04594(16) Uani 1 1 d . . . . .
O21W O 0.5886(6) 0.8047(5) 0.2036(2) 0.066(2) Uani 1 1 d . . . . .
H21Y H 0.601360 0.757710 0.201420 0.099 Uiso 1 1 d . U . . .
H21Z H 0.560200 0.813110 0.187020 0.099 Uiso 1 1 d . U . . .
O22W O 0.7902(6) 0.8468(6) 0.1954(3) 0.088(3) Uani 1 1 d . . . . .
H22Y H 0.846700 0.836610 0.199560 0.132 Uiso 1 1 d . U . . .
H22Z H 0.757040 0.808370 0.182780 0.132 Uiso 1 1 d . U . . .
O23W O 0.8435(5) 1.0183(5) 0.2230(2) 0.059(2) Uani 1 1 d . . . . .
H23Y H 0.849240 1.068660 0.227650 0.088 Uiso 1 1 d . U . . .
H23Z H 0.898000 1.007620 0.218110 0.088 Uiso 1 1 d . U . . .
O24W O 0.6775(6) 1.0592(5) 0.24876(19) 0.0573(19) Uani 1 1 d . . . . .
H24Y H 0.711280 1.093680 0.262770 0.086 Uiso 1 1 d . U . . .
H24Z H 0.650810 1.083010 0.235730 0.086 Uiso 1 1 d . U . . .
O25W O 0.5476(6) 0.9149(6) 0.2594(2) 0.074(3) Uani 1 1 d . . . . .
H25Y H 0.503630 0.872910 0.257400 0.111 Uiso 1 1 d . U . . .
H25Z H 0.540620 0.945950 0.275350 0.111 Uiso 1 1 d . U . . .
O26W O 0.6854(6) 0.7895(6) 0.2593(2) 0.078(3) Uani 1 1 d . . . . .
H26Y H 0.731170 0.767350 0.265690 0.116 Uiso 1 1 d . U . . .
H26Z H 0.630500 0.760450 0.260950 0.116 Uiso 1 1 d . U . . .
O27W O 0.8708(6) 0.8983(6) 0.2564(2) 0.077(3) Uani 1 1 d D . . . .
H27Y H 0.874960 0.860000 0.266610 0.116 Uiso 1 1 d . U . . .
H27Z H 0.914170 0.938710 0.263930 0.116 Uiso 1 1 d . U . . .
O28W O 0.7403(7) 0.9670(7) 0.2938(2) 0.079(3) Uani 1 1 d . . . . .
H28Y H 0.795160 0.992990 0.302250 0.119 Uiso 1 1 d . U . . .
H28Z H 0.695530 0.975840 0.305170 0.119 Uiso 1 1 d . U . . .
Na1 Na 0.2287(3) 0.7992(2) 0.10724(9) 0.0480(9) Uani 1 1 d . . . . .
O10W O 0.3908(5) 0.7746(4) 0.10228(17) 0.0498(17) Uani 1 1 d . . . . .
H10Y H 0.405010 0.781110 0.084260 0.075 Uiso 1 1 d . U . . .
H10Z H 0.429850 0.808600 0.115210 0.075 Uiso 1 1 d . U . . .
O20W O 0.2393(5) 0.8091(5) 0.05468(17) 0.0544(19) Uani 1 1 d . . . . .
H20Y H 0.288940 0.796290 0.046700 0.082 Uiso 1 1 d . U . . .
H20Z H 0.188540 0.789460 0.042480 0.082 Uiso 1 1 d . U . . .
O30W O 0.0744(5) 0.8308(4) 0.10096(17) 0.0507(17) Uani 1 1 d . . . . .
H30Y H 0.044940 0.835000 0.117120 0.076 Uiso 1 1 d . U . . .
H30Z H 0.035940 0.801700 0.086480 0.076 Uiso 1 1 d . U . . .
O40W O 0.2849(5) 0.9250(4) 0.13563(16) 0.0450(16) Uani 1 1 d . . . . .
H40Y H 0.341030 0.934680 0.145580 0.068 Uiso 1 1 d . U . . .
H40Z H 0.245710 0.947220 0.146090 0.068 Uiso 1 1 d . U . . .
Cl1 Cl 0.7514(8) 0.1936(7) 0.3827(3) 0.116(3) Uani 0.5 1 d . U P A 1
Cl2 Cl 0.9273(7) 0.4884(6) 0.2386(2) 0.109(3) Uani 0.5 1 d . . P B 2
O11 O 0.2585(5) 0.2272(4) 0.07355(15) 0.0458(16) Uani 1 1 d . . . . .
H11 H 0.270051 0.272810 0.068016 0.069 Uiso 1 1 calc R U . . .
C110 C 0.3481(8) 0.1464(6) 0.1165(2) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.341922 0.128647 0.094089 0.059 Uiso 1 1 calc R U . . .
H11B H 0.339563 0.098085 0.126822 0.059 Uiso 1 1 calc R U . . .
C111 C 0.2292(7) 0.2338(6) 0.1026(2) 0.040(2) Uani 1 1 d . U . . .
C112 C 0.1571(7) 0.2805(6) 0.1100(2) 0.044(2) Uani 1 1 d . U . . .
C113 C 0.1292(7) 0.2848(6) 0.1396(2) 0.046(2) Uani 1 1 d . U . . .
H113 H 0.081136 0.315487 0.145133 0.055 Uiso 1 1 calc R U . . .
C114 C 0.1702(7) 0.2449(6) 0.1614(2) 0.045(2) Uani 1 1 d . . . . .
C115 C 0.2394(7) 0.1986(6) 0.1530(2) 0.045(2) Uani 1 1 d . . . . .
H115 H 0.266651 0.170662 0.167676 0.054 Uiso 1 1 calc R U . . .
C116 C 0.2683(7) 0.1929(5) 0.1241(2) 0.041(2) Uani 1 1 d . . . . .
S11 S 0.13802(19) 0.25917(17) 0.19918(6) 0.0501(6) Uani 1 1 d . . . . .
O111 O 0.1801(5) 0.2011(5) 0.21499(16) 0.0536(18) Uani 1 1 d . . . . .
O112 O 0.1826(6) 0.3411(5) 0.21148(19) 0.062(2) Uani 1 1 d . . . . .
O113 O 0.0339(5) 0.2458(5) 0.19765(17) 0.0547(19) Uani 1 1 d . . . . .
O12 O 0.2880(5) 0.3798(4) 0.06322(16) 0.0450(16) Uani 1 1 d . . . . .
H12 H 0.349006 0.392754 0.063587 0.067 Uiso 1 1 calc R U . . .
C120 C 0.1136(7) 0.3268(6) 0.0873(2) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.043168 0.323764 0.089606 0.055 Uiso 1 1 calc R U . . .
H12B H 0.120448 0.302618 0.066142 0.055 Uiso 1 1 calc R U . . .
C121 C 0.2532(7) 0.4378(6) 0.0811(2) 0.041(2) Uani 1 1 d . . . . .
C122 C 0.3050(7) 0.5166(6) 0.0869(2) 0.039(2) Uani 1 1 d . . . . .
C123 C 0.2615(7) 0.5733(6) 0.1037(2) 0.041(2) Uani 1 1 d . . . . .
H123 H 0.294835 0.627344 0.108086 0.049 Uiso 1 1 calc R U . . .
C124 C 0.1707(7) 0.5520(7) 0.1141(2) 0.047(2) Uani 1 1 d . . . . .
C125 C 0.1223(8) 0.4726(6) 0.1091(2) 0.048(2) Uani 1 1 d . . . . .
H125 H 0.060763 0.457806 0.116773 0.058 Uiso 1 1 calc R U . . .
C126 C 0.1655(7) 0.4141(6) 0.0926(2) 0.043(2) Uani 1 1 d . . . . .
S12 S 0.11071(18) 0.62399(16) 0.13339(6) 0.0468(6) Uani 1 1 d . . . . .
O121 O 0.1786(6) 0.6994(5) 0.1372(2) 0.058(2) Uani 1 1 d . . . . .
O122 O 0.0205(5) 0.6205(5) 0.11449(19) 0.061(2) Uani 1 1 d . . . . .
O123 O 0.0895(7) 0.5975(6) 0.1625(2) 0.069(2) Uani 1 1 d . . . . .
O13 O 0.4787(5) 0.4044(4) 0.05992(16) 0.0472(16) Uani 1 1 d . . . . .
H13 H 0.467629 0.356851 0.063499 0.071 Uiso 1 1 calc R U . . .
C130 C 0.4033(7) 0.5426(6) 0.0744(2) 0.044(2) Uani 1 1 d . . . . .
H13A H 0.400681 0.515287 0.053143 0.052 Uiso 1 1 calc R U . . .
H13B H 0.413339 0.600953 0.073627 0.052 Uiso 1 1 calc R U . . .
C131 C 0.5261(7) 0.4538(6) 0.0857(2) 0.045(2) Uani 1 1 d . . . . .
C132 C 0.6015(7) 0.4349(7) 0.1034(3) 0.048(2) Uani 1 1 d . . . . .
C133 C 0.6480(7) 0.4918(7) 0.1279(3) 0.049(2) Uani 1 1 d . . . . .
H133 H 0.702331 0.481245 0.139820 0.059 Uiso 1 1 calc R U . . .
C134 C 0.6166(7) 0.5622(6) 0.1351(2) 0.046(2) Uani 1 1 d . . . . .
C135 C 0.5371(8) 0.5790(6) 0.1177(2) 0.046(2) Uani 1 1 d . . . . .
H135 H 0.515129 0.627918 0.122875 0.055 Uiso 1 1 calc R U . . .
C136 C 0.4905(7) 0.5248(6) 0.0930(2) 0.044(2) Uani 1 1 d . . . . .
S13 S 0.67490(19) 0.63366(18) 0.16665(7) 0.0544(6) Uani 1 1 d . . . . .
O131 O 0.7484(7) 0.5977(7) 0.1814(3) 0.087(3) Uani 1 1 d . . . . .
O132 O 0.7183(6) 0.7051(5) 0.1537(2) 0.065(2) Uani 1 1 d . . . . .
O133 O 0.5992(6) 0.6492(5) 0.18616(19) 0.060(2) Uani 1 1 d . . . . .
O14 O 0.4577(6) 0.2534(4) 0.07945(16) 0.0487(17) Uani 1 1 d . . . . .
H14 H 0.396529 0.245008 0.078991 0.073 Uiso 1 1 calc R U . . .
C140 C 0.6372(8) 0.3562(7) 0.0970(3) 0.052(3) Uani 1 1 d . . . . .
H14A H 0.709230 0.365798 0.100862 0.063 Uiso 1 1 calc R U . . .
H14B H 0.618985 0.332833 0.075304 0.063 Uiso 1 1 calc R U . . .
C141 C 0.4965(8) 0.2481(6) 0.1077(2) 0.044(2) Uani 1 1 d . . . . .
C142 C 0.4495(7) 0.1960(6) 0.1262(2) 0.040(2) Uani 1 1 d . . . . .
C143 C 0.4962(8) 0.1932(6) 0.1550(3) 0.048(2) Uani 1 1 d . . . . .
H143 H 0.464994 0.158424 0.167931 0.057 Uiso 1 1 calc R U . . .
C144 C 0.5866(8) 0.2399(6) 0.1650(2) 0.047(2) Uani 1 1 d . . . . .
C145 C 0.6346(8) 0.2907(6) 0.1464(3) 0.048(2) Uani 1 1 d . . . . .
H145 H 0.697735 0.321269 0.153261 0.058 Uiso 1 1 calc R U . . .
C146 C 0.5905(8) 0.2969(6) 0.1182(2) 0.045(2) Uani 1 1 d . . . . .
S14 S 0.63747(19) 0.23762(17) 0.20260(6) 0.0493(6) Uani 1 1 d . . . . .
O141 O 0.5981(6) 0.2971(5) 0.22237(18) 0.061(2) Uani 1 1 d . . . . .
O142 O 0.6009(7) 0.1577(5) 0.2095(2) 0.065(2) Uani 1 1 d . . . . .
O143 O 0.7410(6) 0.2569(6) 0.2026(2) 0.072(2) Uani 1 1 d . . . . .
C1A C 0.3437(9) 0.5085(7) 0.1994(3) 0.060(3) Uani 1 1 d . . . . .
C2A C 0.4245(9) 0.5196(7) 0.2197(3) 0.057(3) Uani 1 1 d . . . . .
H2A H 0.429173 0.555056 0.238346 0.068 Uiso 1 1 calc R U . . .
C3A C 0.4999(10) 0.4790(8) 0.2132(3) 0.064(3) Uani 1 1 d . . . . .
C4A C 0.4902(11) 0.4267(7) 0.1856(3) 0.068(3) Uani 1 1 d . . . . .
H4A H 0.541500 0.398908 0.180828 0.082 Uiso 1 1 calc R U . . .
C5A C 0.4110(14) 0.4153(8) 0.1661(4) 0.083(4) Uani 1 1 d . . . . .
H5A H 0.405743 0.379103 0.147585 0.099 Uiso 1 1 calc R U . . .
C6A C 0.3359(13) 0.4562(9) 0.1725(3) 0.082(5) Uani 1 1 d . . . . .
H6A H 0.279241 0.448132 0.158490 0.099 Uiso 1 1 calc R U . . .
C10A C 0.2641(9) 0.5536(8) 0.2062(3) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.204137 0.528155 0.192776 0.080 Uiso 1 1 calc R U . . .
H10B H 0.249516 0.551529 0.227743 0.080 Uiso 1 1 calc R U . . .
N11A N 0.2924(7) 0.6385(6) 0.2013(2) 0.055(2) Uani 1 1 d . . . . .
C12A C 0.2421(9) 0.6959(8) 0.2094(3) 0.062(3) Uani 1 1 d . . . . .
H12C H 0.185327 0.689373 0.220164 0.074 Uiso 1 1 calc R U . . .
N13A N 0.2832(7) 0.7631(6) 0.2002(2) 0.061(3) Uani 1 1 d . . . . .
C14A C 0.3608(9) 0.7477(8) 0.1848(4) 0.078(4) Uani 1 1 d . . . . .
H14C H 0.403011 0.784843 0.175246 0.093 Uiso 1 1 calc R U . . .
C15A C 0.3668(9) 0.6704(8) 0.1857(4) 0.073(4) Uani 1 1 d . . . . .
H15A H 0.414097 0.643112 0.176964 0.088 Uiso 1 1 calc R U . . .
C16A C 0.2459(11) 0.8384(8) 0.2025(3) 0.076(4) Uani 1 1 d . . . . .
H16A H 0.300676 0.883647 0.203930 0.114 Uiso 1 1 calc R U . . .
H16B H 0.210747 0.843931 0.220884 0.114 Uiso 1 1 calc R U . . .
H16C H 0.201443 0.837982 0.184334 0.114 Uiso 1 1 calc R U . . .
O15 O 0.7356(7) 0.7869(5) 0.4239(2) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.677088 0.790642 0.419945 0.101 Uiso 1 1 calc R U . . .
C150 C 0.8734(10) 0.6841(8) 0.4207(3) 0.067(3) Uani 1 1 d . . . . .
H15B H 0.868029 0.715649 0.440641 0.080 Uiso 1 1 calc R U . . .
H15E H 0.941043 0.674087 0.420387 0.080 Uiso 1 1 calc R U . . .
C151 C 0.7807(9) 0.7807(7) 0.3970(3) 0.060(3) Uani 1 1 d . . . . .
C152 C 0.7558(8) 0.8177(7) 0.3723(3) 0.060(3) Uani 1 1 d . . . . .
C153 C 0.7992(9) 0.8080(8) 0.3462(3) 0.064(3) Uani 1 1 d . . . . .
H153 H 0.782942 0.834040 0.329326 0.077 Uiso 1 1 calc R U . . .
C154 C 0.8693(8) 0.7581(7) 0.3444(3) 0.067(3) Uani 1 1 d D . . . .
C155 C 0.8937(9) 0.7229(8) 0.3695(3) 0.064(3) Uani 1 1 d . . . . .
H155 H 0.943294 0.691446 0.368113 0.077 Uiso 1 1 calc R U . . .
C156 C 0.8519(9) 0.7305(8) 0.3953(3) 0.060(3) Uani 1 1 d . . . . .
S15 S 0.9190(4) 0.7367(3) 0.30951(12) 0.1102(16) Uani 1 1 d D . . . .
O151 O 0.9789(12) 0.6833(10) 0.3119(4) 0.109(3) Uiso 0.5 1 d D . P C 1
O152 O 0.8348(10) 0.7044(11) 0.2879(3) 0.109(3) Uiso 0.5 1 d D . P C 1
O153 O 0.9620(13) 0.8108(7) 0.3015(4) 0.109(3) Uiso 0.5 1 d D . P C 1
O154 O 1.0179(9) 0.7282(11) 0.3190(4) 0.109(3) Uiso 0.5 1 d D . P C 2
O155 O 0.8678(13) 0.6638(8) 0.2948(3) 0.109(3) Uiso 0.5 1 d D . P C 2
O156 O 0.9230(12) 0.8007(8) 0.2940(3) 0.109(3) Uiso 0.5 1 d D . P C 2
O16 O 0.5466(7) 0.7998(5) 0.4138(2) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.535607 0.757499 0.421705 0.100 Uiso 1 1 calc R U . . .
C160 C 0.6748(9) 0.8678(7) 0.3741(3) 0.064(3) Uani 1 1 d . . . . .
H16J H 0.673934 0.892152 0.395631 0.076 Uiso 1 1 calc R U . . .
H16K H 0.689322 0.911818 0.361654 0.076 Uiso 1 1 calc R U . . .
C161 C 0.5169(9) 0.7832(7) 0.3831(3) 0.057(3) Uani 1 1 d . . . . .
C162 C 0.4237(8) 0.7307(6) 0.3730(3) 0.050(3) Uani 1 1 d . . . . .
C163 C 0.3978(8) 0.7163(6) 0.3422(3) 0.051(3) Uani 1 1 d . . . . .
H163 H 0.336688 0.683034 0.334802 0.061 Uiso 1 1 calc R U . . .
C164 C 0.4570(8) 0.7482(7) 0.3212(3) 0.053(3) Uani 1 1 d . . . . .
C165 C 0.5456(8) 0.8000(7) 0.3314(3) 0.056(3) Uani 1 1 d . . . . .
H165 H 0.585314 0.823006 0.316980 0.067 Uiso 1 1 calc R U . . .
C166 C 0.5758(8) 0.8180(6) 0.3628(3) 0.056(3) Uani 1 1 d . . . . .
S16 S 0.4217(2) 0.72655(19) 0.28168(7) 0.0567(7) Uani 1 1 d . . . . .
O161 O 0.3395(6) 0.6617(6) 0.2772(2) 0.073(3) Uani 1 1 d . . . . .
O162 O 0.4016(6) 0.7988(6) 0.2716(2) 0.068(2) Uani 1 1 d . . . . .
O163 O 0.5065(6) 0.7026(6) 0.2677(2) 0.069(2) Uani 1 1 d . . . . .
O17 O 0.5064(7) 0.6625(6) 0.43432(19) 0.084(3) Uani 1 1 d D . . . .
H17 H 0.563895 0.668087 0.429379 0.125 Uiso 1 1 calc R U . . .
C170 C 0.3615(9) 0.6907(8) 0.3938(3) 0.062(3) Uani 1 1 d . . . . .
H17A H 0.292158 0.686398 0.386140 0.074 Uiso 1 1 calc R U . . .
H17B H 0.372476 0.723596 0.414264 0.074 Uiso 1 1 calc R U . . .
C171 C 0.4522(9) 0.5963(7) 0.4178(3) 0.064(3) Uani 1 1 d D . . . .
C172 C 0.4761(11) 0.5209(11) 0.4195(4) 0.078(4) Uani 1 1 d . . . . .
C173 C 0.4218(13) 0.4585(10) 0.4005(4) 0.082(5) Uani 1 1 d . . . . .
H173 H 0.437252 0.406826 0.401069 0.098 Uiso 1 1 calc R U . . .
C174 C 0.3450(10) 0.4655(8) 0.3801(3) 0.074(4) Uani 1 1 d D . . . .
C175 C 0.3261(11) 0.5419(9) 0.3782(3) 0.071(4) Uani 1 1 d . . . . .
H175 H 0.274799 0.548905 0.364138 0.085 Uiso 1 1 calc R U . . .
C176 C 0.3813(9) 0.6076(8) 0.3968(3) 0.061(3) Uani 1 1 d . . . . .
S17 S 0.2763(4) 0.3861(2) 0.35495(10) 0.1062(16) Uani 1 1 d D . . . .
O171 O 0.2999(13) 0.3127(7) 0.3624(4) 0.109(3) Uiso 0.5 1 d D . P D 1
O172 O 0.1737(8) 0.3883(10) 0.3584(4) 0.109(3) Uiso 0.5 1 d D . P D 1
O173 O 0.2979(14) 0.3997(10) 0.3243(2) 0.109(3) Uiso 0.5 1 d D . P D 1
O174 O 0.3247(12) 0.3183(7) 0.3559(4) 0.109(3) Uiso 0.5 1 d D . P D 2
O175 O 0.1798(8) 0.3693(10) 0.3652(4) 0.109(3) Uiso 0.5 1 d D . P D 2
O176 O 0.2726(14) 0.4092(10) 0.3247(2) 0.109(3) Uiso 0.5 1 d D . P D 2
O18 O 0.7021(8) 0.6514(7) 0.4539(2) 0.085(3) Uani 1 1 d . . . . .
H18 H 0.710052 0.695139 0.446830 0.127 Uiso 1 1 calc R U . . .
C180 C 0.5588(12) 0.5104(12) 0.4421(4) 0.100(6) Uani 1 1 d . . . . .
H18A H 0.544199 0.456848 0.448704 0.120 Uiso 1 1 calc R U . . .
H18B H 0.565889 0.551403 0.460468 0.120 Uiso 1 1 calc R U . . .
C181 C 0.7211(9) 0.5918(9) 0.4321(3) 0.065(3) Uani 1 1 d . . . . .
C182 C 0.8014(9) 0.6040(8) 0.4168(3) 0.062(3) Uani 1 1 d . . . . .
C183 C 0.8227(10) 0.5428(8) 0.3956(3) 0.066(3) Uani 1 1 d . . . . .
H183 H 0.882754 0.550483 0.386587 0.080 Uiso 1 1 calc R U . . .
C184 C 0.7594(9) 0.4739(9) 0.3881(4) 0.092(5) Uani 1 1 d D . . . .
C185 C 0.6738(12) 0.4584(9) 0.4058(5) 0.097(6) Uani 1 1 d . . . . .
H185 H 0.633319 0.406773 0.403002 0.116 Uiso 1 1 calc R U . . .
C186 C 0.6532(10) 0.5193(9) 0.4264(4) 0.074(4) Uani 1 1 d . . . . .
S18 S 0.7847(5) 0.4046(4) 0.35562(17) 0.0753(13) Uiso 0.5 1 d D . P E 1
O181 O 0.7458(15) 0.4346(13) 0.3298(3) 0.130(4) Uiso 0.5 1 d D . P E 1
O182 O 0.8878(10) 0.4137(12) 0.3594(4) 0.130(4) Uiso 0.5 1 d D . P E 1
O183 O 0.7309(14) 0.3294(8) 0.3614(4) 0.130(4) Uiso 0.5 1 d D . P E 1
S18' S 0.7735(5) 0.3834(4) 0.36870(17) 0.0753(13) Uiso 0.5 1 d D . P E 2
O184 O 0.7183(15) 0.3771(11) 0.3389(3) 0.130(4) Uiso 0.5 1 d D . P E 2
O185 O 0.8767(10) 0.3892(11) 0.3662(5) 0.130(4) Uiso 0.5 1 d D . P E 2
O186 O 0.7337(15) 0.3216(10) 0.3858(5) 0.130(4) Uiso 0.5 1 d D . P E 2
O21 O 0.6984(4) 1.0833(4) 0.02165(17) 0.0416(15) Uani 1 1 d . . . . .
H21 H 0.700983 1.110084 0.039089 0.062 Uiso 1 1 calc R U . . .
C210 C 0.7601(7) 0.9595(6) -0.0141(2) 0.039(2) Uani 1 1 d . . . . .
H21A H 0.751660 0.921293 -0.033299 0.047 Uiso 1 1 calc R U . . .
H21B H 0.771204 1.014382 -0.019667 0.047 Uiso 1 1 calc R U . . .
C211 C 0.6389(6) 1.0094(6) 0.0210(2) 0.0348(19) Uani 1 1 d . . . . .
C212 C 0.5601(6) 0.9989(5) 0.0378(2) 0.036(2) Uani 1 1 d . . . . .
C213 C 0.4994(6) 0.9217(5) 0.0332(2) 0.0330(19) Uani 1 1 d . . . . .
H213 H 0.442217 0.912352 0.043641 0.040 Uiso 1 1 calc R U . . .
C214 C 0.5232(6) 0.8604(6) 0.0134(2) 0.036(2) Uani 1 1 d . . . . .
C215 C 0.6066(6) 0.8719(6) -0.0019(2) 0.0351(19) Uani 1 1 d . . . . .
H215 H 0.622202 0.828555 -0.015051 0.042 Uiso 1 1 calc R U . . .
C216 C 0.6672(6) 0.9462(5) 0.0020(2) 0.0345(19) Uani 1 1 d . . . . .
S21 S 0.44224(15) 0.76589(14) 0.00590(6) 0.0393(5) Uani 1 1 d . . . . .
O211 O 0.4998(5) 0.7072(4) -0.00520(19) 0.0486(18) Uani 1 1 d . . . . .
O212 O 0.4026(5) 0.7515(4) 0.03429(17) 0.0460(16) Uani 1 1 d . . . . .
O213 O 0.3677(5) 0.7742(4) -0.01744(17) 0.0491(17) Uani 1 1 d . . . . .
O22 O 0.7127(5) 1.1694(4) 0.08207(15) 0.0401(15) Uani 1 1 d . . . . .
H22 H 0.773220 1.172651 0.081619 0.060 Uiso 1 1 calc R U . . .
C220 C 0.5359(6) 1.0646(6) 0.0610(2) 0.036(2) Uani 1 1 d . . . . .
H22A H 0.464602 1.054967 0.062780 0.044 Uiso 1 1 calc R U . . .
H22B H 0.554449 1.117085 0.053848 0.044 Uiso 1 1 calc R U . . .
C221 C 0.6794(6) 1.1180(6) 0.1020(2) 0.037(2) Uani 1 1 d . . . . .
C222 C 0.7314(7) 1.1175(6) 0.1302(2) 0.040(2) Uani 1 1 d . . . . .
C223 C 0.6893(7) 1.0657(6) 0.1499(2) 0.040(2) Uani 1 1 d . . . . .
H223 H 0.722645 1.064612 0.169233 0.048 Uiso 1 1 calc R U . . .
C224 C 0.5998(6) 1.0166(6) 0.1412(2) 0.038(2) Uani 1 1 d . . . . .
C225 C 0.5501(6) 1.0153(6) 0.1126(2) 0.038(2) Uani 1 1 d . . . . .
H225 H 0.489432 0.979811 0.106805 0.046 Uiso 1 1 calc R U . . .
C226 C 0.5899(6) 1.0665(5) 0.0924(2) 0.0339(19) Uani 1 1 d . . . . .
S22 S 0.54595(17) 0.95480(16) 0.16655(6) 0.0447(6) Uani 1 1 d . . . . .
O221 O 0.6179(5) 0.9655(4) 0.19301(16) 0.0456(16) Uani 1 1 d . . . . .
O222 O 0.4551(5) 0.9815(5) 0.17424(18) 0.0525(18) Uani 1 1 d . . . . .
O223 O 0.5256(5) 0.8730(4) 0.15058(18) 0.0532(18) Uani 1 1 d . . . . .
O23 O 0.9145(4) 1.1688(4) 0.08549(15) 0.0384(14) Uani 1 1 d . . . . .
H23 H 0.905103 1.144044 0.067559 0.058 Uiso 1 1 calc R U . . .
C230 C 0.8297(6) 1.1696(6) 0.1413(2) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.833578 1.185727 0.163702 0.044 Uiso 1 1 calc R U . . .
H23B H 0.837746 1.218787 0.131367 0.044 Uiso 1 1 calc R U . . .
C231 C 0.9471(6) 1.1213(5) 0.1050(2) 0.0334(19) Uani 1 1 d . . . . .
C232 C 1.0160(6) 1.0735(6) 0.0970(2) 0.036(2) Uani 1 1 d . . . . .
C233 C 1.0490(6) 1.0304(5) 0.1185(2) 0.036(2) Uani 1 1 d . . . . .
H233 H 1.095988 0.998061 0.113561 0.043 Uiso 1 1 calc R U . . .
C234 C 1.0153(6) 1.0333(6) 0.1469(2) 0.040(2) Uani 1 1 d . . . . .
C235 C 0.9455(6) 1.0800(6) 0.1550(2) 0.040(2) Uani 1 1 d . . . . .
H235 H 0.922628 1.082062 0.174795 0.048 Uiso 1 1 calc R U . . .
C236 C 0.9106(6) 1.1234(5) 0.1334(2) 0.0347(19) Uani 1 1 d . . . . .
S23 S 1.05773(18) 0.97561(15) 0.17328(6) 0.0449(5) Uani 1 1 d . . . . .
O231 O 1.0239(5) 1.0010(5) 0.20273(15) 0.0478(17) Uani 1 1 d . . . . .
O232 O 1.0202(7) 0.8919(5) 0.1605(2) 0.074(3) Uani 1 1 d . . . . .
O233 O 1.1636(5) 0.9919(5) 0.17440(17) 0.0539(19) Uani 1 1 d . . . . .
O24 O 0.8877(4) 1.0864(4) 0.02977(15) 0.0384(14) Uani 1 1 d . . . . .
H24 H 0.828520 1.084384 0.024138 0.058 Uiso 1 1 calc R U . . .
C240 C 1.0531(7) 1.0667(6) 0.0655(2) 0.039(2) Uani 1 1 d . . . . .
H24A H 1.053578 1.117803 0.057233 0.046 Uiso 1 1 calc R U . . .
H24B H 1.121126 1.057556 0.067339 0.046 Uiso 1 1 calc R U . . .
C241 C 0.9081(6) 1.0100(5) 0.0260(2) 0.0355(19) Uani 1 1 d . . . . .
C242 C 0.8490(6) 0.9490(5) 0.0055(2) 0.0325(18) Uani 1 1 d . . . . .
C243 C 0.8766(6) 0.8746(6) 0.0025(2) 0.037(2) Uani 1 1 d . . . . .
H243 H 0.838376 0.831807 -0.011440 0.045 Uiso 1 1 calc R U . . .
C244 C 0.9568(6) 0.8610(5) 0.0190(2) 0.0338(19) Uani 1 1 d . . . . .
C245 C 1.0151(6) 0.9233(5) 0.0395(2) 0.0356(19) Uani 1 1 d . . . . .
H245 H 1.070811 0.913500 0.050949 0.043 Uiso 1 1 calc R U . . .
C246 C 0.9915(6) 0.9995(6) 0.0433(2) 0.036(2) Uani 1 1 d . . . . .
S24 S 0.98787(16) 0.76445(13) 0.01598(5) 0.0379(5) Uani 1 1 d . . . . .
O241 O 0.9216(5) 0.7148(4) -0.00886(16) 0.0435(15) Uani 1 1 d . . . . .
O242 O 1.0897(5) 0.7728(4) 0.00928(17) 0.0475(17) Uani 1 1 d . . . . .
O243 O 0.9743(5) 0.7387(4) 0.04601(16) 0.0448(15) Uani 1 1 d . . . . .
C1B C 0.7109(6) 0.6124(6) 0.0287(2) 0.038(2) Uani 1 1 d . . . . .
C2B C 0.7829(7) 0.5902(6) 0.0469(2) 0.042(2) Uani 1 1 d . . . . .
H2B H 0.832019 0.630465 0.058494 0.050 Uiso 1 1 calc R U . . .
C3B C 0.7850(7) 0.5098(6) 0.0487(2) 0.038(2) Uani 1 1 d . . . . .
C4B C 0.7107(7) 0.4510(6) 0.0327(2) 0.040(2) Uani 1 1 d . . . . .
H4B H 0.710156 0.396178 0.034257 0.049 Uiso 1 1 calc R U . . .
C5B C 0.6371(7) 0.4724(6) 0.0143(2) 0.043(2) Uani 1 1 d . . . . .
H5B H 0.586916 0.432355 0.003140 0.052 Uiso 1 1 calc R U . . .
C6B C 0.6378(7) 0.5528(6) 0.0125(2) 0.043(2) Uani 1 1 d . . . . .
H6B H 0.587573 0.567425 0.000021 0.051 Uiso 1 1 calc R U . . .
C10B C 0.7140(7) 0.6977(6) 0.0249(2) 0.042(2) Uani 1 1 d . . . . .
H10C H 0.775626 0.718257 0.016322 0.050 Uiso 1 1 calc R U . . .
H10D H 0.659137 0.701239 0.010021 0.050 Uiso 1 1 calc R U . . .
N11B N 0.7077(5) 0.7487(5) 0.05404(19) 0.0405(18) Uani 1 1 d . . . . .
C12B C 0.7795(7) 0.8022(6) 0.0696(2) 0.045(2) Uani 1 1 d . . . . .
H12D H 0.844306 0.814268 0.063913 0.054 Uiso 1 1 calc R U . . .
N13B N 0.7470(6) 0.8362(5) 0.0942(2) 0.050(2) Uani 1 1 d . . . . .
C14B C 0.6529(7) 0.8034(7) 0.0951(3) 0.052(3) Uani 1 1 d . . . . .
H14D H 0.612308 0.816343 0.110615 0.062 Uiso 1 1 calc R U . . .
C15B C 0.6264(7) 0.7482(7) 0.0697(3) 0.052(3) Uani 1 1 d . . . . .
H15C H 0.563756 0.715632 0.063877 0.062 Uiso 1 1 calc R U . . .
C16B C 0.8047(8) 0.8989(7) 0.1173(3) 0.063(3) Uani 1 1 d . . . . .
H16D H 0.784467 0.950096 0.115411 0.094 Uiso 1 1 calc R U . . .
H16E H 0.874136 0.903556 0.114194 0.094 Uiso 1 1 calc R U . . .
H16F H 0.794154 0.884986 0.137821 0.094 Uiso 1 1 calc R U . . .
C30B C 0.8682(7) 0.4867(6) 0.0674(2) 0.042(2) Uani 1 1 d . . . . .
H30A H 0.880649 0.521154 0.087575 0.050 Uiso 1 1 calc R U . . .
H30B H 0.849029 0.430466 0.071095 0.050 Uiso 1 1 calc R U . . .
N31B N 0.9573(6) 0.4950(5) 0.05195(19) 0.0401(18) Uani 1 1 d . . . . .
C32B C 1.0188(7) 0.5644(6) 0.0508(2) 0.042(2) Uani 1 1 d . . . . .
H32B H 1.010253 0.616194 0.059386 0.050 Uiso 1 1 calc R U . . .
N33B N 1.0938(6) 0.5481(5) 0.03563(18) 0.0398(18) Uani 1 1 d . . . . .
C34B C 1.0801(7) 0.4670(6) 0.0264(2) 0.041(2) Uani 1 1 d . . . . .
H34B H 1.122311 0.439406 0.015044 0.049 Uiso 1 1 calc R U . . .
C35B C 0.9969(7) 0.4344(6) 0.0362(2) 0.045(2) Uani 1 1 d . . . . .
H35B H 0.968841 0.378933 0.033074 0.055 Uiso 1 1 calc R U . . .
C36B C 1.1766(7) 0.6090(6) 0.0305(2) 0.046(2) Uani 1 1 d . . . . .
H36A H 1.235299 0.585170 0.029260 0.069 Uiso 1 1 calc R U . . .
H36B H 1.187664 0.653279 0.047441 0.069 Uiso 1 1 calc R U . . .
H36C H 1.162299 0.629242 0.011209 0.069 Uiso 1 1 calc R U . . .
O31 O 0.3216(6) -0.0663(5) 0.48131(18) 0.0537(18) Uani 1 1 d . . . . .
H31 H 0.261304 -0.071270 0.476589 0.081 Uiso 1 1 calc R U . . .
C310 C 0.4935(9) -0.0321(7) 0.4476(3) 0.054(3) Uani 1 1 d . . . . .
H31A H 0.474437 -0.084564 0.454782 0.065 Uiso 1 1 calc R U . . .
H31B H 0.565647 -0.017547 0.450118 0.065 Uiso 1 1 calc R U . . .
C311 C 0.3654(8) 0.0116(7) 0.4821(2) 0.049(2) Uani 1 1 d . . . . .
C312 C 0.3252(7) 0.0725(7) 0.4985(2) 0.046(2) Uani 1 1 d . . . . .
C313 C 0.3735(8) 0.1510(7) 0.5008(3) 0.055(3) Uani 1 1 d . . . . .
H313 H 0.347873 0.192654 0.511844 0.066 Uiso 1 1 calc R U . . .
C314 C 0.4612(7) 0.1695(7) 0.4867(2) 0.061(3) Uani 1 1 d D . . . .
C315 C 0.4978(8) 0.1091(7) 0.4704(3) 0.054(3) Uani 1 1 d . . . . .
H315 H 0.557063 0.122246 0.461235 0.065 Uiso 1 1 calc R U . . .
C316 C 0.4512(8) 0.0305(7) 0.4669(3) 0.053(3) Uani 1 1 d . . . . .
S31 S 0.5272(2) 0.2697(2) 0.49047(10) 0.0950(15) Uani 1 1 d D . . . .
O311 O 0.4663(7) 0.3212(6) 0.5051(2) 0.073(2) Uiso 0.6667 1 d D . P F 1
O312 O 0.6227(6) 0.2765(7) 0.5048(3) 0.073(2) Uiso 0.6667 1 d D . P F 1
O313 O 0.5316(8) 0.2869(7) 0.4576(2) 0.073(2) Uiso 0.6667 1 d D . P F 1
O314 O 0.4585(10) 0.3231(7) 0.4960(5) 0.073(2) Uiso 0.3333 1 d D . P F 2
O315 O 0.5963(12) 0.2777(9) 0.5188(3) 0.073(2) Uiso 0.3333 1 d D . P F 2
O316 O 0.5803(13) 0.2790(9) 0.4641(3) 0.073(2) Uiso 0.3333 1 d D . P F 2
O32 O 0.1326(6) -0.0727(5) 0.46634(17) 0.0539(18) Uani 1 1 d . . . . .
H32 H 0.123801 -0.092782 0.447780 0.081 Uiso 1 1 calc R U . . .
C320 C 0.2308(8) 0.0527(7) 0.5132(2) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.224456 -0.002090 0.518653 0.056 Uiso 1 1 calc R U . . .
H32E H 0.234207 0.090204 0.532384 0.056 Uiso 1 1 calc R U . . .
C321 C 0.0954(8) -0.0036(5) 0.4702(2) 0.043(2) Uani 1 1 d . . . . .
C322 C 0.0135(7) -0.0002(6) 0.4513(2) 0.043(2) Uani 1 1 d . . . . .
C323 C -0.0272(8) 0.0678(6) 0.4565(3) 0.050(3) Uani 1 1 d . . . . .
H323 H -0.083049 0.072542 0.443844 0.061 Uiso 1 1 calc R U . . .
C324 C 0.0127(7) 0.1291(6) 0.4801(2) 0.052(3) Uani 1 1 d D . . . .
C325 C 0.0954(8) 0.1253(6) 0.4980(3) 0.047(2) Uani 1 1 d . . . . .
H325 H 0.122185 0.168180 0.513811 0.057 Uiso 1 1 calc R U . . .
C326 C 0.1415(7) 0.0574(7) 0.4931(2) 0.045(2) Uani 1 1 d . . . . .
S32 S -0.0433(2) 0.21513(19) 0.48516(8) 0.0722(9) Uani 1 1 d D . . . .
O321 O 0.0122(9) 0.2692(6) 0.5104(3) 0.0662(19) Uiso 0.5 1 d D . P G 1
O322 O -0.0305(10) 0.2501(7) 0.4562(2) 0.0662(19) Uiso 0.5 1 d D . P G 1
O323 O -0.1441(6) 0.1884(7) 0.4884(3) 0.0662(19) Uiso 0.5 1 d D . P G 1
O324 O -0.0230(9) 0.2459(7) 0.5180(2) 0.0662(19) Uiso 0.5 1 d D . P G 2
O325 O -0.0046(9) 0.2693(6) 0.4657(3) 0.0662(19) Uiso 0.5 1 d D . P G 2
O326 O -0.1486(6) 0.1840(7) 0.4785(3) 0.0662(19) Uiso 0.5 1 d D . P G 2
O33 O 0.1202(6) -0.1576(5) 0.41104(19) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.180625 -0.147386 0.416198 0.091 Uiso 1 1 calc R U . . .
C330 C -0.0313(8) -0.0671(6) 0.4255(2) 0.046(2) Uani 1 1 d . . . . .
H33A H -0.031115 -0.119261 0.432833 0.056 Uiso 1 1 calc R U . . .
H33B H -0.100134 -0.063058 0.420314 0.056 Uiso 1 1 calc R U . . .
C331 C 0.0978(8) -0.1076(6) 0.3907(3) 0.049(2) Uani 1 1 d . . . . .
C332 C 0.1477(8) -0.1023(7) 0.3649(3) 0.052(3) Uani 1 1 d . . . . .
C333 C 0.1179(8) -0.0564(7) 0.3442(3) 0.051(3) Uani 1 1 d . . . . .
H333 H 0.149757 -0.052949 0.325943 0.062 Uiso 1 1 calc R U . . .
C334 C 0.0443(8) -0.0160(7) 0.3490(3) 0.050(2) Uani 1 1 d . . . . .
C335 C -0.0039(8) -0.0192(6) 0.3745(3) 0.051(3) Uani 1 1 d . . . . .
H335 H -0.055089 0.010033 0.377348 0.061 Uiso 1 1 calc R U . . .
C336 C 0.0213(7) -0.0655(6) 0.3968(2) 0.045(2) Uani 1 1 d . . . . .
S33 S 0.0141(2) 0.0464(2) 0.32215(7) 0.0614(7) Uani 1 1 d . . . . .
O331 O 0.0788(8) 0.1231(6) 0.3317(2) 0.079(3) Uani 1 1 d . . . . .
O332 O 0.0320(6) 0.0111(5) 0.29248(18) 0.062(2) Uani 1 1 d . . . . .
O333 O -0.0883(7) 0.0511(6) 0.3246(2) 0.075(3) Uani 1 1 d . . . . .
O34 O 0.3169(6) -0.1322(5) 0.42198(18) 0.0570(19) Uani 1 1 d . . . . .
H34 H 0.324027 -0.105243 0.439524 0.085 Uiso 1 1 calc R U . . .
C340 C 0.2329(8) -0.1457(7) 0.3598(2) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.223350 -0.193929 0.370245 0.062 Uiso 1 1 calc R U . . .
H34E H 0.232593 -0.163685 0.337626 0.062 Uiso 1 1 calc R U . . .
C341 C 0.3677(8) -0.0883(7) 0.4023(2) 0.050(3) Uani 1 1 d . . . . .
C342 C 0.4580(8) -0.0397(7) 0.4137(3) 0.053(3) Uani 1 1 d . . . . .
C343 C 0.5113(8) 0.0014(7) 0.3939(3) 0.050(3) Uani 1 1 d . . . . .
H343 H 0.572183 0.035129 0.401190 0.061 Uiso 1 1 calc R U . . .
C344 C 0.4783(7) -0.0057(6) 0.3640(2) 0.051(3) Uani 1 1 d D . . . .
C345 C 0.3894(8) -0.0527(7) 0.3524(2) 0.054(3) Uani 1 1 d . . . . .
H345 H 0.367789 -0.056382 0.331312 0.065 Uiso 1 1 calc R U . . .
C346 C 0.3319(8) -0.0943(7) 0.3716(3) 0.052(3) Uani 1 1 d . . . . .
S34 S 0.5521(2) 0.0489(2) 0.33942(7) 0.0644(8) Uani 1 1 d D . . . .
O341 O 0.4993(9) 0.0377(8) 0.3096(2) 0.086(2) Uiso 0.6667 1 d D . P H 1
O342 O 0.5710(9) 0.1339(6) 0.3536(3) 0.086(2) Uiso 0.6667 1 d D . P H 1
O343 O 0.6440(7) 0.0195(7) 0.3390(3) 0.086(2) Uiso 0.6667 1 d D . P H 1
O344 O 0.4991(12) 0.1083(10) 0.3295(4) 0.086(2) Uiso 0.3333 1 d D . P H 2
O345 O 0.6451(9) 0.0850(11) 0.3568(4) 0.086(2) Uiso 0.3333 1 d D . P H 2
O346 O 0.5654(14) -0.0098(9) 0.3136(3) 0.086(2) Uiso 0.3333 1 d D . P H 2
N31C N -0.0055(8) 0.4910(7) 0.4411(2) 0.067(3) Uani 1 1 d . . . . .
N31A N 0.5769(7) 0.5048(6) 0.2667(3) 0.061(3) Uani 1 1 d . . . . .
C1C C 0.2437(8) 0.3784(7) 0.4626(3) 0.054(3) Uani 1 1 d . . . . .
C2C C 0.1693(9) 0.3985(7) 0.4449(3) 0.059(3) Uani 1 1 d . . . . .
H2C H 0.116682 0.357954 0.435395 0.071 Uiso 1 1 calc R U . . .
C3C C 0.1708(11) 0.4786(8) 0.4409(3) 0.067(4) Uani 1 1 d . . . . .
C4C C 0.2448(10) 0.5358(8) 0.4534(3) 0.070(4) Uani 1 1 d . . . . .
H4C H 0.245366 0.589697 0.450224 0.084 Uiso 1 1 calc R U . . .
C5C C 0.3222(10) 0.5168(8) 0.4712(3) 0.065(3) Uani 1 1 d . . . . .
H5C H 0.375173 0.557638 0.480241 0.079 Uiso 1 1 calc R U . . .
C6C C 0.3206(9) 0.4368(7) 0.4755(3) 0.062(3) Uani 1 1 d . . . . .
H6C H 0.372972 0.423238 0.487314 0.074 Uiso 1 1 calc R U . . .
C10C C 0.2401(10) 0.2932(7) 0.4684(3) 0.063(3) Uani 1 1 d . . . . .
H10E H 0.295647 0.291405 0.483322 0.075 Uiso 1 1 calc R U . . .
H10F H 0.179011 0.274768 0.477650 0.075 Uiso 1 1 calc R U . . .
N11C N 0.2443(7) 0.2386(6) 0.4405(2) 0.060(2) Uani 1 1 d . . . . .
C12C C 0.3192(12) 0.2350(9) 0.4263(4) 0.085(5) Uani 1 1 d . . . . .
H12E H 0.381895 0.267196 0.432388 0.102 Uiso 1 1 calc R U . . .
N13C N 0.2970(9) 0.1784(6) 0.4011(3) 0.069(3) Uani 1 1 d . . . . .
C14C C 0.206(2) 0.1456(17) 0.4014(6) 0.150(9) Uani 1 1 d . U . . .
H14E H 0.169648 0.102170 0.387328 0.180 Uiso 1 1 calc R U . . .
C15C C 0.1731(16) 0.1856(13) 0.4257(5) 0.117(6) Uani 1 1 d . U . . .
H15D H 0.107838 0.176386 0.431036 0.140 Uiso 1 1 calc R U . . .
C16C C 0.3620(16) 0.1539(14) 0.3780(5) 0.130(7) Uani 1 1 d . U . . .
H16G H 0.425077 0.190968 0.381513 0.195 Uiso 1 1 calc R U . . .
H16H H 0.331905 0.155156 0.357448 0.195 Uiso 1 1 calc R U . . .
H16I H 0.372114 0.099527 0.379881 0.195 Uiso 1 1 calc R U . . .
N33A N 0.5924(8) 0.5522(7) 0.3151(3) 0.067(3) Uani 1 1 d . . . . .
N33C N -0.1326(8) 0.4406(8) 0.4617(3) 0.073(3) Uani 1 1 d . . . . .
C35C C -0.0233(11) 0.5493(8) 0.4632(3) 0.070(4) Uani 1 1 d . . . . .
H35C H 0.013852 0.601945 0.468616 0.084 Uiso 1 1 calc R U . . .
C30A C 0.5909(10) 0.4957(9) 0.2329(3) 0.074(4) Uani 1 1 d . . . . .
H30C H 0.631352 0.545666 0.228349 0.089 Uiso 1 1 calc R U . . .
H30D H 0.627075 0.451711 0.228036 0.089 Uiso 1 1 calc R U . . .
C34C C -0.1024(10) 0.5176(9) 0.4754(3) 0.070(4) Uani 1 1 d . . . . .
H34C H -0.132958 0.544231 0.491094 0.084 Uiso 1 1 calc R U . . .
C32A C 0.6241(9) 0.5613(7) 0.2889(3) 0.065(3) Uani 1 1 d . . . . .
H32C H 0.675037 0.603363 0.285706 0.078 Uiso 1 1 calc R U . . .
C32C C -0.0713(9) 0.4259(8) 0.4410(3) 0.067(3) Uani 1 1 d . . . . .
H32D H -0.074515 0.376360 0.428190 0.080 Uiso 1 1 calc R U . . .
C36C C -0.2156(11) 0.3800(10) 0.4681(4) 0.093(5) Uani 1 1 d . . . . .
H36D H -0.220051 0.330554 0.453795 0.140 Uiso 1 1 calc R U . . .
H36E H -0.276368 0.400511 0.465626 0.140 Uiso 1 1 calc R U . . .
H36F H -0.205206 0.368721 0.489167 0.140 Uiso 1 1 calc R U . . .
C34A C 0.5201(10) 0.4836(9) 0.3112(4) 0.081(4) Uani 1 1 d . . . . .
H34D H 0.484728 0.461280 0.326631 0.097 Uiso 1 1 calc R U . . .
C36A C 0.6275(12) 0.6035(9) 0.3442(3) 0.081(4) Uani 1 1 d . . . . .
H36G H 0.572965 0.624536 0.352875 0.121 Uiso 1 1 calc R U . . .
H36H H 0.677878 0.648179 0.340633 0.121 Uiso 1 1 calc R U . . .
H36I H 0.655156 0.572338 0.358468 0.121 Uiso 1 1 calc R U . . .
C35A C 0.5108(10) 0.4559(9) 0.2817(4) 0.079(4) Uani 1 1 d . . . . .
H35A H 0.465836 0.409660 0.272074 0.095 Uiso 1 1 calc R U . . .
C30C C 0.0803(10) 0.4967(10) 0.4231(4) 0.081(4) Uani 1 1 d . . . . .
H30E H 0.095974 0.551373 0.417530 0.097 Uiso 1 1 calc R U . . .
H30F H 0.063838 0.458490 0.403931 0.097 Uiso 1 1 calc R U . . .
O01W O 1.1722(5) 0.7239(5) -0.04368(18) 0.0523(18) Uani 1 1 d . . . . .
O02W O 0.8819(6) 0.7237(5) 0.1169(2) 0.072(2) Uani 1 1 d . . . . .
O03W O 0.2901(6) 0.9713(5) 0.0765(2) 0.065(2) Uani 1 1 d . . . . .
O04W O 0.9727(9) 0.7954(8) 0.2039(3) 0.106(4) Uani 1 1 d . . . . .
O05W O 1.0496(7) 0.5384(6) 0.2889(2) 0.079(3) Uani 1 1 d . U . . .
O06W O 0.8862(7) 1.1826(6) 0.2310(2) 0.075(2) Uani 1 1 d . . . . .
O07W O 0.2661(7) -0.0917(6) 0.2799(2) 0.076(3) Uani 1 1 d . . . . .
O08W O 0.7827(9) 0.2530(7) 0.5406(3) 0.103(4) Uani 1 1 d . . . . .
O09W O 0.0127(12) 0.2743(13) 0.2818(4) 0.169(8) Uani 1 1 d . . . . .
O19W O -0.097(3) 0.428(2) 0.1452(8) 0.155(12) Uiso 0.5 1 d . . P . .
O29W O 0.806(2) 0.084(2) 0.3857(8) 0.143(11) Uiso 0.5 1 d . . P I 2
O31W O 0.2434(11) 0.5159(8) 0.2892(3) 0.127(5) Uani 1 1 d . . . . .
O32W O 1.0908(9) 0.8164(11) 0.2599(3) 0.142(6) Uani 1 1 d . . . . .
O33W O 0.5836(8) 0.2570(9) 0.3194(4) 0.130(5) Uani 1 1 d D U . . .
O34W O 0.1143(11) -0.3197(10) 0.4086(4) 0.131(5) Uani 1 1 d . U . . .
O35W O 1.1069(13) 0.6126(11) 0.3529(4) 0.114(5) Uani 0.75 1 d . U P . .
O36W O -0.1604(13) 0.1935(11) 0.3357(4) 0.115(5) Uani 0.75 1 d . U P J 2
O37W O 0.0483(15) 0.2578(13) 0.3675(5) 0.084(5) Uani 0.5 1 d . U P K 1
O38W O -0.2931(14) 0.1716(12) 0.4341(4) 0.096(5) Uani 0.605(15) 1 d . U P L 1
O39W O -0.370(2) 0.2230(19) 0.4125(7) 0.096(5) Uani 0.395(15) 1 d . U P L 2
O41W O -0.0571(14) 0.6397(12) 0.1943(5) 0.076(5) Uani 0.5 1 d . U P . .
O42W O -0.0927(17) 0.2238(15) 0.4027(6) 0.098(7) Uani 0.5 1 d . U P M 2
O43W O 0.0517(17) 0.4135(15) 0.2471(6) 0.102(7) Uani 0.5 1 d . U P . .
O44W O 0.7227(16) 1.2014(14) 0.2867(5) 0.090(6) Uani 0.5 1 d . U P N 1
O45W O 0.870(2) 0.4047(19) 0.2077(7) 0.129(10) Uani 0.5 1 d . U P O 1
O46W O 0.755(2) 0.378(2) 0.2708(8) 0.142(11) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O18W 2.442(10) . ?
Ce1 O13W 2.481(11) . ?
Ce1 O17W 2.487(9) . ?
Ce1 O14W 2.492(9) . ?
Ce1 O16W 2.505(10) . ?
Ce1 O111 2.514(8) . ?
Ce1 O15W 2.546(9) . ?
Ce1 O12W 2.553(11) . ?
Ce1 O11W 2.570(9) . ?
O11W H11Y 0.8500 . ?
O11W H11Z 0.8499 . ?
O12W H12Y 0.8502 . ?
O12W H12Z 0.8498 . ?
O13W H13Y 0.8498 . ?
O13W H13Z 0.8500 . ?
O14W H14Y 0.8501 . ?
O14W H14Z 0.8499 . ?
O15W H15Y 0.8499 . ?
O15W H15Z 0.8499 . ?
O16W H16Y 0.8499 . ?
O16W H16Z 0.8501 . ?
O17W H17Y 0.8501 . ?
O17W H17Z 0.8500 . ?
O18W H18Y 0.8500 . ?
O18W H18Z 0.8501 . ?
Ce2 O23W 2.483(8) . ?
Ce2 O27W 2.487(8) . ?
Ce2 O25W 2.503(8) . ?
Ce2 O24W 2.511(8) . ?
Ce2 O221 2.518(7) . ?
Ce2 O26W 2.523(9) . ?
Ce2 O22W 2.533(9) . ?
Ce2 O28W 2.539(9) . ?
Ce2 O21W 2.548(8) . ?
O21W H21Y 0.8499 . ?
O21W H21Z 0.8502 . ?
O22W H22Y 0.8500 . ?
O22W H22Z 0.8499 . ?
O23W H23Y 0.8500 . ?
O23W H23Z 0.8499 . ?
O24W H24Y 0.8500 . ?
O24W H24Z 0.8501 . ?
O25W H25Y 0.8499 . ?
O25W H25Z 0.8501 . ?
O26W H26Y 0.8499 . ?
O26W H26Z 0.8501 . ?
O27W H27Y 0.8500 . ?
O27W H27Z 0.8500 . ?
O28W H28Y 0.8500 . ?
O28W H28Z 0.8502 . ?
Na1 O30W 2.321(8) . ?
Na1 O40W 2.327(8) . ?
Na1 O121 2.334(9) . ?
Na1 O20W 2.364(9) . ?
Na1 O10W 2.397(8) . ?
O10W H10Y 0.8501 . ?
O10W H10Z 0.8499 . ?
O20W H20Y 0.8500 . ?
O20W H20Z 0.8499 . ?
O30W H30Y 0.8501 . ?
O30W H30Z 0.8499 . ?
O40W H40Y 0.8500 . ?
O40W H40Z 0.8501 . ?
O11 C111 1.370(12) . ?
O11 H11 0.8400 . ?
C110 C116 1.513(14) . ?
C110 C142 1.520(15) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C116 1.390(14) . ?
C111 C112 1.425(15) . ?
C112 C113 1.385(15) . ?
C112 C120 1.516(14) . ?
C113 C114 1.399(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.395(15) . ?
C114 S11 1.758(10) . ?
C115 C116 1.363(15) . ?
C115 H115 0.9500 . ?
S11 O113 1.427(8) . ?
S11 O112 1.450(8) . ?
S11 O111 1.467(9) . ?
O12 C121 1.367(12) . ?
O12 H12 0.8400 . ?
C120 C126 1.524(14) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C126 1.374(14) . ?
C121 C122 1.397(14) . ?
C122 C123 1.399(14) . ?
C122 C130 1.529(14) . ?
C123 C124 1.384(14) . ?
C123 H123 0.9500 . ?
C124 C125 1.390(15) . ?
C124 S12 1.774(11) . ?
C125 C126 1.411(16) . ?
C125 H125 0.9500 . ?
S12 O121 1.444(8) . ?
S12 O123 1.449(9) . ?
S12 O122 1.451(8) . ?
O13 C131 1.379(13) . ?
O13 H13 0.8400 . ?
C130 C136 1.521(14) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C132 1.378(15) . ?
C131 C136 1.404(15) . ?
C132 C133 1.399(16) . ?
C132 C140 1.518(15) . ?
C133 C134 1.362(15) . ?
C133 H133 0.9500 . ?
C134 C135 1.400(15) . ?
C134 S13 1.779(11) . ?
C135 C136 1.379(15) . ?
C135 H135 0.9500 . ?
S13 O131 1.447(9) . ?
S13 O133 1.449(8) . ?
S13 O132 1.469(9) . ?
O14 C141 1.348(13) . ?
O14 H14 0.8400 . ?
C140 C146 1.557(14) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.396(14) . ?
C141 C146 1.438(16) . ?
C142 C143 1.398(15) . ?
C143 C144 1.380(16) . ?
C143 H143 0.9500 . ?
C144 C145 1.389(15) . ?
C144 S14 1.771(11) . ?
C145 C146 1.379(16) . ?
C145 H145 0.9500 . ?
S14 O143 1.426(9) . ?
S14 O142 1.454(9) . ?
S14 O141 1.464(8) . ?
C1A C2A 1.362(17) . ?
C1A C6A 1.379(19) . ?
C1A C10A 1.490(19) . ?
C2A C3A 1.388(18) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.401(19) . ?
C3A C30A 1.452(19) . ?
C4A C5A 1.33(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.39(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C10A N11A 1.486(15) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
N11A C12A 1.333(16) . ?
N11A C15A 1.360(17) . ?
C12A N13A 1.319(16) . ?
C12A H12C 0.9500 . ?
N13A C14A 1.365(18) . ?
N13A C16A 1.470(17) . ?
C14A C15A 1.348(19) . ?
C14A H14C 0.9500 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
O15 C151 1.386(16) . ?
O15 H15 0.8400 . ?
C150 C156 1.499(17) . ?
C150 C182 1.534(19) . ?
C150 H15B 0.9900 . ?
C150 H15E 0.9900 . ?
C151 C152 1.384(18) . ?
C151 C156 1.426(17) . ?
C152 C153 1.345(19) . ?
C152 C160 1.538(16) . ?
C153 C154 1.410(18) . ?
C153 H153 0.9500 . ?
C154 C155 1.379(17) . ?
C154 S15 1.757(15) . ?
C155 C156 1.318(19) . ?
C155 H155 0.9500 . ?
S15 O151 1.355(10) . ?
S15 O156 1.361(9) . ?
S15 O155 1.381(10) . ?
S15 O153 1.403(10) . ?
S15 O152 1.443(10) . ?
S15 O154 1.455(10) . ?
O16 C161 1.370(15) . ?
O16 H16 0.8400 . ?
C160 C166 1.507(16) . ?
C160 H16J 0.9900 . ?
C160 H16K 0.9900 . ?
C161 C166 1.376(18) . ?
C161 C162 1.452(16) . ?
C162 C163 1.366(16) . ?
C162 C170 1.458(17) . ?
C163 C164 1.383(17) . ?
C163 H163 0.9500 . ?
C164 C165 1.398(16) . ?
C164 S16 1.757(13) . ?
C165 C166 1.404(18) . ?
C165 H165 0.9500 . ?
S16 O161 1.433(9) . ?
S16 O162 1.433(9) . ?
S16 O163 1.471(9) . ?
O17 C171 1.343(9) . ?
O17 H17 0.8400 . ?
C170 C176 1.519(18) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 C176 1.366(18) . ?
C171 C172 1.401(19) . ?
C172 C173 1.35(2) . ?
C172 C180 1.52(2) . ?
C173 C174 1.39(2) . ?
C173 H173 0.9500 . ?
C174 C175 1.393(18) . ?
C174 S17 1.734(16) . ?
C175 C176 1.379(19) . ?
C175 H175 0.9500 . ?
S17 O171 1.428(10) . ?
S17 O176 1.441(10) . ?
S17 O175 1.444(10) . ?
S17 O173 1.447(10) . ?
S17 O174 1.448(10) . ?
S17 O172 1.459(10) . ?
O18 C181 1.386(17) . ?
O18 H18 0.8400 . ?
C180 C186 1.52(2) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C181 C182 1.346(19) . ?
C181 C186 1.40(2) . ?
C182 C183 1.402(18) . ?
C183 C184 1.333(19) . ?
C183 H183 0.9500 . ?
C184 C185 1.48(2) . ?
C184 S18' 1.723(17) . ?
C184 S18 1.838(17) . ?
C185 C186 1.38(2) . ?
C185 H185 0.9500 . ?
S18 O182 1.417(12) . ?
S18 O181 1.424(12) . ?
S18 O183 1.435(12) . ?
S18' O186 1.436(12) . ?
S18' O185 1.441(12) . ?
S18' O184 1.460(12) . ?
O21 C211 1.382(11) . ?
O21 H21 0.8400 . ?
C210 C242 1.515(13) . ?
C210 C216 1.518(13) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.369(13) . ?
C211 C216 1.415(13) . ?
C212 C213 1.421(13) . ?
C212 C220 1.525(12) . ?
C213 C214 1.380(13) . ?
C213 H213 0.9500 . ?
C214 C215 1.385(13) . ?
C214 S21 1.782(9) . ?
C215 C216 1.382(13) . ?
C215 H215 0.9500 . ?
S21 O212 1.439(8) . ?
S21 O213 1.452(7) . ?
S21 O211 1.455(6) . ?
O22 C221 1.371(11) . ?
O22 H22 0.8400 . ?
C220 C226 1.526(13) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 C222 1.399(14) . ?
C221 C226 1.400(13) . ?
C222 C223 1.405(14) . ?
C222 C230 1.511(13) . ?
C223 C224 1.377(14) . ?
C223 H223 0.9500 . ?
C224 C225 1.395(14) . ?
C224 S22 1.754(9) . ?
C225 C226 1.404(14) . ?
C225 H225 0.9500 . ?
S22 O223 1.457(8) . ?
S22 O221 1.459(7) . ?
S22 O222 1.470(8) . ?
O23 C231 1.367(11) . ?
O23 H23 0.8400 . ?
C230 C236 1.525(13) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C231 C236 1.389(13) . ?
C231 C232 1.406(13) . ?
C232 C233 1.380(14) . ?
C232 C240 1.518(13) . ?
C233 C234 1.368(14) . ?
C233 H233 0.9500 . ?
C234 C235 1.404(14) . ?
C234 S23 1.760(11) . ?
C235 C236 1.395(14) . ?
C235 H235 0.9500 . ?
S23 O233 1.452(8) . ?
S23 O231 1.456(8) . ?
S23 O232 1.462(9) . ?
O24 C241 1.382(11) . ?
O24 H24 0.8400 . ?
C240 C246 1.507(13) . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C241 C242 1.395(13) . ?
C241 C246 1.398(13) . ?
C242 C243 1.389(13) . ?
C243 C244 1.364(13) . ?
C243 H243 0.9500 . ?
C244 C245 1.404(13) . ?
C244 S24 1.775(9) . ?
C245 C246 1.395(13) . ?
C245 H245 0.9500 . ?
S24 O241 1.459(7) . ?
S24 O242 1.459(7) . ?
S24 O243 1.465(7) . ?
C1B C2B 1.383(14) . ?
C1B C6B 1.392(13) . ?
C1B C10B 1.484(13) . ?
C2B C3B 1.395(13) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.393(13) . ?
C3B C30B 1.518(13) . ?
C4B C5B 1.395(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(14) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C10B N11B 1.479(13) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11B C12B 1.319(12) . ?
N11B C15B 1.369(13) . ?
C12B N13B 1.317(14) . ?
C12B H12D 0.9500 . ?
N13B C14B 1.340(14) . ?
N13B C16B 1.465(14) . ?
C14B C15B 1.356(16) . ?
C14B H14D 0.9500 . ?
C15B H15C 0.9500 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C30B N31B 1.456(13) . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
N31B C32B 1.347(12) . ?
N31B C35B 1.393(13) . ?
C32B N33B 1.335(13) . ?
C32B H32B 0.9500 . ?
N33B C34B 1.373(13) . ?
N33B C36B 1.466(13) . ?
C34B C35B 1.325(15) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
O31 C311 1.361(14) . ?
O31 H31 0.8400 . ?
C310 C316 1.515(15) . ?
C310 C342 1.525(16) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.415(15) . ?
C311 C316 1.421(16) . ?
C312 C313 1.381(16) . ?
C312 C320 1.514(15) . ?
C313 C314 1.416(16) . ?
C313 H313 0.9500 . ?
C314 C315 1.380(15) . ?
C314 S31 1.782(12) . ?
C315 C316 1.372(17) . ?
C315 H315 0.9500 . ?
S31 O312 1.416(8) . ?
S31 O316 1.435(9) . ?
S31 O314 1.450(8) . ?
S31 O311 1.457(8) . ?
S31 O315 1.504(9) . ?
S31 O313 1.523(8) . ?
O32 C321 1.372(12) . ?
O32 H32 0.8400 . ?
C320 C326 1.501(14) . ?
C320 H32A 0.9900 . ?
C320 H32E 0.9900 . ?
C321 C322 1.382(15) . ?
C321 C326 1.391(15) . ?
C322 C323 1.384(15) . ?
C322 C330 1.524(14) . ?
C323 C324 1.390(15) . ?
C323 H323 0.9500 . ?
C324 C325 1.371(15) . ?
C324 S32 1.785(12) . ?
C325 C326 1.427(15) . ?
C325 H325 0.9500 . ?
S32 O325 1.409(8) . ?
S32 O323 1.425(8) . ?
S32 O321 1.436(8) . ?
S32 O326 1.468(8) . ?
S32 O324 1.471(8) . ?
S32 O322 1.488(8) . ?
O33 C331 1.374(13) . ?
O33 H33 0.8400 . ?
C330 C336 1.510(15) . ?
C330 H33A 0.9900 . ?
C330 H33B 0.9900 . ?
C331 C332 1.382(16) . ?
C331 C336 1.413(15) . ?
C332 C333 1.371(16) . ?
C332 C340 1.527(15) . ?
C333 C334 1.352(16) . ?
C333 H333 0.9500 . ?
C334 C335 1.355(16) . ?
C334 S33 1.773(12) . ?
C335 C336 1.404(15) . ?
C335 H335 0.9500 . ?
S33 O332 1.430(9) . ?
S33 O331 1.452(10) . ?
S33 O333 1.458(10) . ?
O34 C341 1.376(14) . ?
O34 H34 0.8400 . ?
C340 C346 1.519(16) . ?
C340 H34A 0.9900 . ?
C340 H34E 0.9900 . ?
C341 C346 1.397(16) . ?
C341 C342 1.405(17) . ?
C342 C343 1.371(16) . ?
C343 C344 1.349(15) . ?
C343 H343 0.9500 . ?
C344 C345 1.381(16) . ?
C344 S34 1.787(12) . ?
C345 C346 1.386(17) . ?
C345 H345 0.9500 . ?
S34 O341 1.438(9) . ?
S34 O344 1.452(10) . ?
S34 O345 1.454(10) . ?
S34 O343 1.461(9) . ?
S34 O346 1.468(10) . ?
S34 O342 1.480(9) . ?
N31C C32C 1.314(17) . ?
N31C C35C 1.373(17) . ?
N31C C30C 1.479(17) . ?
N31A C32A 1.332(16) . ?
N31A C35A 1.395(18) . ?
N31A C30A 1.513(18) . ?
C1C C6C 1.367(17) . ?
C1C C2C 1.374(17) . ?
C1C C10C 1.509(16) . ?
C2C C3C 1.402(17) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.33(2) . ?
C3C C30C 1.54(2) . ?
C4C C5C 1.40(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.404(17) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C10C N11C 1.460(16) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
N11C C12C 1.263(18) . ?
N11C C15C 1.30(2) . ?
C12C N13C 1.36(2) . ?
C12C H12E 0.9500 . ?
N13C C14C 1.30(3) . ?
N13C C16C 1.48(2) . ?
C14C C15C 1.35(3) . ?
C14C H14E 0.9500 . ?
C15C H15D 0.9500 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
N33A C32A 1.289(18) . ?
N33A C34A 1.390(17) . ?
N33A C36A 1.461(17) . ?
N33C C32C 1.327(17) . ?
N33C C34C 1.359(19) . ?
N33C C36C 1.483(18) . ?
C35C C34C 1.32(2) . ?
C35C H35C 0.9500 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C34C H34C 0.9500 . ?
C32A H32C 0.9500 . ?
C32C H32D 0.9500 . ?
C36C H36D 0.9800 . ?
C36C H36E 0.9800 . ?
C36C H36F 0.9800 . ?
C34A C35A 1.32(2) . ?
C34A H34D 0.9500 . ?
C36A H36G 0.9800 . ?
C36A H36H 0.9800 . ?
C36A H36I 0.9800 . ?
C35A H35A 0.9500 . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O18W Ce1 O13W 72.1(4) . . ?
O18W Ce1 O17W 76.9(4) . . ?
O13W Ce1 O17W 83.6(4) . . ?
O18W Ce1 O14W 130.2(4) . . ?
O13W Ce1 O14W 71.0(4) . . ?
O17W Ce1 O14W 66.8(3) . . ?
O18W Ce1 O16W 70.8(4) . . ?
O13W Ce1 O16W 138.7(4) . . ?
O17W Ce1 O16W 70.9(3) . . ?
O14W Ce1 O16W 123.0(4) . . ?
O18W Ce1 O111 139.6(4) . . ?
O13W Ce1 O111 88.9(4) . . ?
O17W Ce1 O111 137.3(3) . . ?
O14W Ce1 O111 71.1(3) . . ?
O16W Ce1 O111 131.8(3) . . ?
O18W Ce1 O15W 139.9(4) . . ?
O13W Ce1 O15W 141.9(4) . . ?
O17W Ce1 O15W 85.8(3) . . ?
O14W Ce1 O15W 71.2(3) . . ?
O16W Ce1 O15W 69.4(4) . . ?
O111 Ce1 O15W 74.8(3) . . ?
O18W Ce1 O12W 66.3(4) . . ?
O13W Ce1 O12W 66.8(4) . . ?
O17W Ce1 O12W 137.9(4) . . ?
O14W Ce1 O12W 124.4(4) . . ?
O16W Ce1 O12W 112.6(4) . . ?
O111 Ce1 O12W 73.5(3) . . ?
O15W Ce1 O12W 135.8(3) . . ?
O18W Ce1 O11W 92.8(4) . . ?
O13W Ce1 O11W 131.4(4) . . ?
O17W Ce1 O11W 139.0(3) . . ?
O14W Ce1 O11W 136.9(3) . . ?
O16W Ce1 O11W 68.2(3) . . ?
O111 Ce1 O11W 73.2(3) . . ?
O15W Ce1 O11W 77.0(3) . . ?
O12W Ce1 O11W 64.9(4) . . ?
Ce1 O11W H11Y 125.3 . . ?
Ce1 O11W H11Z 124.8 . . ?
H11Y O11W H11Z 109.9 . . ?
Ce1 O12W H12Y 113.9 . . ?
Ce1 O12W H12Z 114.0 . . ?
H12Y O12W H12Z 109.3 . . ?
Ce1 O13W H13Y 125.7 . . ?
Ce1 O13W H13Z 124.3 . . ?
H13Y O13W H13Z 110.0 . . ?
Ce1 O14W H14Y 121.7 . . ?
Ce1 O14W H14Z 121.9 . . ?
H14Y O14W H14Z 109.3 . . ?
Ce1 O15W H15Y 124.9 . . ?
Ce1 O15W H15Z 124.8 . . ?
H15Y O15W H15Z 109.9 . . ?
Ce1 O16W H16Y 124.4 . . ?
Ce1 O16W H16Z 123.9 . . ?
H16Y O16W H16Z 109.9 . . ?
Ce1 O17W H17Y 119.5 . . ?
Ce1 O17W H17Z 119.9 . . ?
H17Y O17W H17Z 108.7 . . ?
Ce1 O18W H18Y 124.2 . . ?
Ce1 O18W H18Z 124.6 . . ?
H18Y O18W H18Z 109.5 . . ?
O23W Ce2 O27W 67.0(3) . . ?
O23W Ce2 O25W 139.4(3) . . ?
O27W Ce2 O25W 133.4(3) . . ?
O23W Ce2 O24W 68.5(3) . . ?
O27W Ce2 O24W 114.9(3) . . ?
O25W Ce2 O24W 70.9(3) . . ?
O23W Ce2 O221 81.3(3) . . ?
O27W Ce2 O221 143.2(3) . . ?
O25W Ce2 O221 83.0(3) . . ?
O24W Ce2 O221 66.4(2) . . ?
O23W Ce2 O26W 138.0(3) . . ?
O27W Ce2 O26W 71.6(3) . . ?
O25W Ce2 O26W 77.0(3) . . ?
O24W Ce2 O26W 139.5(3) . . ?
O221 Ce2 O26W 133.5(3) . . ?
O23W Ce2 O22W 72.8(3) . . ?
O27W Ce2 O22W 68.2(3) . . ?
O25W Ce2 O22W 142.5(3) . . ?
O24W Ce2 O22W 134.5(3) . . ?
O221 Ce2 O22W 85.3(3) . . ?
O26W Ce2 O22W 85.8(4) . . ?
O23W Ce2 O28W 94.2(3) . . ?
O27W Ce2 O28W 69.1(3) . . ?
O25W Ce2 O28W 71.1(3) . . ?
O24W Ce2 O28W 69.5(3) . . ?
O221 Ce2 O28W 134.1(3) . . ?
O26W Ce2 O28W 77.3(4) . . ?
O22W Ce2 O28W 137.1(3) . . ?
O23W Ce2 O21W 131.0(3) . . ?
O27W Ce2 O21W 120.4(3) . . ?
O25W Ce2 O21W 74.6(3) . . ?
O24W Ce2 O21W 124.6(3) . . ?
O221 Ce2 O21W 67.6(3) . . ?
O26W Ce2 O21W 66.7(3) . . ?
O22W Ce2 O21W 68.0(3) . . ?
O28W Ce2 O21W 134.7(3) . . ?
Ce2 O21W H21Y 119.8 . . ?
Ce2 O21W H21Z 119.7 . . ?
H21Y O21W H21Z 109.8 . . ?
Ce2 O22W H22Y 120.0 . . ?
Ce2 O22W H22Z 119.9 . . ?
H22Y O22W H22Z 109.1 . . ?
Ce2 O23W H23Y 124.1 . . ?
Ce2 O23W H23Z 124.4 . . ?
H23Y O23W H23Z 109.0 . . ?
Ce2 O24W H24Y 123.3 . . ?
Ce2 O24W H24Z 123.1 . . ?
H24Y O24W H24Z 109.4 . . ?
Ce2 O25W H25Y 123.0 . . ?
Ce2 O25W H25Z 122.8 . . ?
H25Y O25W H25Z 109.3 . . ?
Ce2 O26W H26Y 125.6 . . ?
Ce2 O26W H26Z 124.7 . . ?
H26Y O26W H26Z 109.6 . . ?
Ce2 O27W H27Y 119.6 . . ?
Ce2 O27W H27Z 119.4 . . ?
H27Y O27W H27Z 109.2 . . ?
Ce2 O28W H28Y 123.3 . . ?
Ce2 O28W H28Z 123.0 . . ?
H28Y O28W H28Z 109.6 . . ?
O30W Na1 O40W 89.3(3) . . ?
O30W Na1 O121 93.6(3) . . ?
O40W Na1 O121 113.6(3) . . ?
O30W Na1 O20W 87.0(3) . . ?
O40W Na1 O20W 109.0(3) . . ?
O121 Na1 O20W 137.4(3) . . ?
O30W Na1 O10W 167.0(3) . . ?
O40W Na1 O10W 92.7(3) . . ?
O121 Na1 O10W 97.4(3) . . ?
O20W Na1 O10W 80.2(3) . . ?
Na1 O10W H10Y 108.2 . . ?
Na1 O10W H10Z 108.2 . . ?
H10Y O10W H10Z 109.4 . . ?
Na1 O20W H20Y 117.5 . . ?
Na1 O20W H20Z 117.4 . . ?
H20Y O20W H20Z 109.0 . . ?
Na1 O30W H30Y 115.4 . . ?
Na1 O30W H30Z 115.4 . . ?
H30Y O30W H30Z 109.6 . . ?
Na1 O40W H40Y 119.1 . . ?
Na1 O40W H40Z 119.0 . . ?
H40Y O40W H40Z 109.4 . . ?
C111 O11 H11 109.5 . . ?
C116 C110 C142 112.2(8) . . ?
C116 C110 H11A 109.2 . . ?
C142 C110 H11A 109.2 . . ?
C116 C110 H11B 109.2 . . ?
C142 C110 H11B 109.2 . . ?
H11A C110 H11B 107.9 . . ?
O11 C111 C116 119.5(9) . . ?
O11 C111 C112 119.7(9) . . ?
C116 C111 C112 120.7(9) . . ?
C113 C112 C111 117.6(10) . . ?
C113 C112 C120 120.0(10) . . ?
C111 C112 C120 122.3(9) . . ?
C112 C113 C114 121.4(10) . . ?
C112 C113 H113 119.3 . . ?
C114 C113 H113 119.3 . . ?
C115 C114 C113 119.3(10) . . ?
C115 C114 S11 121.8(9) . . ?
C113 C114 S11 118.8(8) . . ?
C116 C115 C114 120.8(10) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C115 C116 C111 120.1(10) . . ?
C115 C116 C110 119.4(9) . . ?
C111 C116 C110 120.4(9) . . ?
O113 S11 O112 112.5(5) . . ?
O113 S11 O111 113.1(5) . . ?
O112 S11 O111 111.9(5) . . ?
O113 S11 C114 107.3(5) . . ?
O112 S11 C114 105.6(5) . . ?
O111 S11 C114 105.7(5) . . ?
S11 O111 Ce1 146.2(5) . . ?
C121 O12 H12 109.5 . . ?
C112 C120 C126 110.2(8) . . ?
C112 C120 H12A 109.6 . . ?
C126 C120 H12A 109.6 . . ?
C112 C120 H12B 109.6 . . ?
C126 C120 H12B 109.6 . . ?
H12A C120 H12B 108.1 . . ?
O12 C121 C126 116.4(9) . . ?
O12 C121 C122 120.9(9) . . ?
C126 C121 C122 122.7(10) . . ?
C121 C122 C123 117.3(9) . . ?
C121 C122 C130 122.7(9) . . ?
C123 C122 C130 120.0(9) . . ?
C124 C123 C122 121.2(10) . . ?
C124 C123 H123 119.4 . . ?
C122 C123 H123 119.4 . . ?
C123 C124 C125 120.4(10) . . ?
C123 C124 S12 121.9(8) . . ?
C125 C124 S12 117.7(8) . . ?
C124 C125 C126 119.4(10) . . ?
C124 C125 H125 120.3 . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C125 118.9(10) . . ?
C121 C126 C120 121.3(10) . . ?
C125 C126 C120 119.8(9) . . ?
O121 S12 O123 112.2(5) . . ?
O121 S12 O122 115.6(5) . . ?
O123 S12 O122 110.0(5) . . ?
O121 S12 C124 106.2(5) . . ?
O123 S12 C124 106.2(5) . . ?
O122 S12 C124 105.8(5) . . ?
S12 O121 Na1 137.0(5) . . ?
C131 O13 H13 109.5 . . ?
C136 C130 C122 114.4(8) . . ?
C136 C130 H13A 108.7 . . ?
C122 C130 H13A 108.7 . . ?
C136 C130 H13B 108.7 . . ?
C122 C130 H13B 108.7 . . ?
H13A C130 H13B 107.6 . . ?
C132 C131 O13 123.1(10) . . ?
C132 C131 C136 122.0(10) . . ?
O13 C131 C136 114.8(9) . . ?
C131 C132 C133 118.0(10) . . ?
C131 C132 C140 123.0(11) . . ?
C133 C132 C140 119.1(10) . . ?
C134 C133 C132 121.1(10) . . ?
C134 C133 H133 119.5 . . ?
C132 C133 H133 119.5 . . ?
C133 C134 C135 120.2(10) . . ?
C133 C134 S13 120.8(8) . . ?
C135 C134 S13 119.0(8) . . ?
C136 C135 C134 120.3(10) . . ?
C136 C135 H135 119.8 . . ?
C134 C135 H135 119.8 . . ?
C135 C136 C131 118.2(10) . . ?
C135 C136 C130 120.3(9) . . ?
C131 C136 C130 121.5(10) . . ?
O131 S13 O133 113.0(6) . . ?
O131 S13 O132 112.0(6) . . ?
O133 S13 O132 112.1(5) . . ?
O131 S13 C134 106.4(6) . . ?
O133 S13 C134 106.5(5) . . ?
O132 S13 C134 106.3(5) . . ?
C141 O14 H14 109.5 . . ?
C132 C140 C146 109.7(8) . . ?
C132 C140 H14A 109.7 . . ?
C146 C140 H14A 109.7 . . ?
C132 C140 H14B 109.7 . . ?
C146 C140 H14B 109.7 . . ?
H14A C140 H14B 108.2 . . ?
O14 C141 C142 122.1(10) . . ?
O14 C141 C146 117.5(9) . . ?
C142 C141 C146 120.4(10) . . ?
C141 C142 C143 118.2(10) . . ?
C141 C142 C110 121.6(9) . . ?
C143 C142 C110 120.1(9) . . ?
C144 C143 C142 121.4(10) . . ?
C144 C143 H143 119.3 . . ?
C142 C143 H143 119.3 . . ?
C143 C144 C145 120.7(10) . . ?
C143 C144 S14 118.7(8) . . ?
C145 C144 S14 120.5(9) . . ?
C146 C145 C144 120.0(10) . . ?
C146 C145 H145 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C146 C141 119.3(9) . . ?
C145 C146 C140 122.8(10) . . ?
C141 C146 C140 117.9(10) . . ?
O143 S14 O142 114.3(6) . . ?
O143 S14 O141 112.9(6) . . ?
O142 S14 O141 110.1(5) . . ?
O143 S14 C144 107.3(5) . . ?
O142 S14 C144 105.9(5) . . ?
O141 S14 C144 105.6(5) . . ?
C2A C1A C6A 120.2(14) . . ?
C2A C1A C10A 119.7(12) . . ?
C6A C1A C10A 120.1(14) . . ?
C1A C2A C3A 120.0(12) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 118.5(13) . . ?
C2A C3A C30A 121.2(13) . . ?
C4A C3A C30A 120.1(13) . . ?
C5A C4A C3A 121.4(14) . . ?
C5A C4A H4A 119.3 . . ?
C3A C4A H4A 119.3 . . ?
C4A C5A C6A 120.0(14) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C5A 119.8(15) . . ?
C1A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
N11A C10A C1A 111.0(10) . . ?
N11A C10A H10A 109.4 . . ?
C1A C10A H10A 109.4 . . ?
N11A C10A H10B 109.4 . . ?
C1A C10A H10B 109.4 . . ?
H10A C10A H10B 108.0 . . ?
C12A N11A C15A 107.7(11) . . ?
C12A N11A C10A 124.7(10) . . ?
C15A N11A C10A 127.3(11) . . ?
N13A C12A N11A 109.6(11) . . ?
N13A C12A H12C 125.2 . . ?
N11A C12A H12C 125.2 . . ?
C12A N13A C14A 107.6(11) . . ?
C12A N13A C16A 126.5(12) . . ?
C14A N13A C16A 125.5(11) . . ?
C15A C14A N13A 107.7(12) . . ?
C15A C14A H14C 126.1 . . ?
N13A C14A H14C 126.1 . . ?
C14A C15A N11A 107.3(13) . . ?
C14A C15A H15A 126.4 . . ?
N11A C15A H15A 126.4 . . ?
N13A C16A H16A 109.5 . . ?
N13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C151 O15 H15 109.5 . . ?
C156 C150 C182 110.1(10) . . ?
C156 C150 H15B 109.6 . . ?
C182 C150 H15B 109.6 . . ?
C156 C150 H15E 109.6 . . ?
C182 C150 H15E 109.6 . . ?
H15B C150 H15E 108.1 . . ?
C152 C151 O15 122.7(11) . . ?
C152 C151 C156 120.9(13) . . ?
O15 C151 C156 116.3(12) . . ?
C153 C152 C151 120.8(12) . . ?
C153 C152 C160 119.4(12) . . ?
C151 C152 C160 119.8(13) . . ?
C152 C153 C154 118.4(12) . . ?
C152 C153 H153 120.8 . . ?
C154 C153 H153 120.8 . . ?
C155 C154 C153 119.7(14) . . ?
C155 C154 S15 120.8(11) . . ?
C153 C154 S15 119.5(10) . . ?
C156 C155 C154 123.5(14) . . ?
C156 C155 H155 118.3 . . ?
C154 C155 H155 118.3 . . ?
C155 C156 C151 116.8(12) . . ?
C155 C156 C150 121.4(12) . . ?
C151 C156 C150 121.7(13) . . ?
O156 S15 O155 117.4(7) . . ?
O151 S15 O153 115.9(7) . . ?
O151 S15 O152 111.9(7) . . ?
O153 S15 O152 107.5(6) . . ?
O156 S15 O154 109.1(6) . . ?
O155 S15 O154 109.0(7) . . ?
O151 S15 C154 110.3(7) . . ?
O156 S15 C154 109.2(6) . . ?
O155 S15 C154 107.9(6) . . ?
O153 S15 C154 106.4(6) . . ?
O152 S15 C154 104.1(6) . . ?
O154 S15 C154 103.3(6) . . ?
C161 O16 H16 109.5 . . ?
C166 C160 C152 111.9(9) . . ?
C166 C160 H16J 109.2 . . ?
C152 C160 H16J 109.2 . . ?
C166 C160 H16K 109.2 . . ?
C152 C160 H16K 109.2 . . ?
H16J C160 H16K 107.9 . . ?
O16 C161 C166 118.8(11) . . ?
O16 C161 C162 118.8(12) . . ?
C166 C161 C162 122.3(11) . . ?
C163 C162 C161 116.3(11) . . ?
C163 C162 C170 120.1(11) . . ?
C161 C162 C170 123.5(11) . . ?
C162 C163 C164 122.7(11) . . ?
C162 C163 H163 118.6 . . ?
C164 C163 H163 118.6 . . ?
C163 C164 C165 120.2(12) . . ?
C163 C164 S16 121.1(9) . . ?
C165 C164 S16 118.7(9) . . ?
C164 C165 C166 119.8(12) . . ?
C164 C165 H165 120.1 . . ?
C166 C165 H165 120.1 . . ?
C161 C166 C165 118.6(11) . . ?
C161 C166 C160 120.3(12) . . ?
C165 C166 C160 120.8(12) . . ?
O161 S16 O162 114.1(6) . . ?
O161 S16 O163 111.2(6) . . ?
O162 S16 O163 110.8(5) . . ?
O161 S16 C164 107.4(5) . . ?
O162 S16 C164 107.4(6) . . ?
O163 S16 C164 105.5(5) . . ?
C171 O17 H17 109.5 . . ?
C162 C170 C176 112.2(10) . . ?
C162 C170 H17A 109.2 . . ?
C176 C170 H17A 109.2 . . ?
C162 C170 H17B 109.2 . . ?
C176 C170 H17B 109.2 . . ?
H17A C170 H17B 107.9 . . ?
O17 C171 C176 116.6(11) . . ?
O17 C171 C172 120.8(13) . . ?
C176 C171 C172 122.2(12) . . ?
C173 C172 C171 116.7(13) . . ?
C173 C172 C180 122.1(16) . . ?
C171 C172 C180 121.2(16) . . ?
C172 C173 C174 123.7(14) . . ?
C172 C173 H173 118.2 . . ?
C174 C173 H173 118.2 . . ?
C173 C174 C175 117.7(15) . . ?
C173 C174 S17 124.1(11) . . ?
C175 C174 S17 118.0(11) . . ?
C176 C175 C174 120.4(14) . . ?
C176 C175 H175 119.8 . . ?
C174 C175 H175 119.8 . . ?
C171 C176 C175 119.2(13) . . ?
C171 C176 C170 121.3(12) . . ?
C175 C176 C170 119.6(12) . . ?
O176 S17 O175 111.2(6) . . ?
O171 S17 O173 112.4(6) . . ?
O176 S17 O174 111.0(6) . . ?
O175 S17 O174 111.0(6) . . ?
O171 S17 O172 110.8(6) . . ?
O173 S17 O172 109.7(6) . . ?
O171 S17 C174 109.4(6) . . ?
O176 S17 C174 108.2(6) . . ?
O175 S17 C174 108.0(6) . . ?
O173 S17 C174 107.1(6) . . ?
O174 S17 C174 107.3(6) . . ?
O172 S17 C174 107.2(6) . . ?
C181 O18 H18 109.5 . . ?
C172 C180 C186 108.7(12) . . ?
C172 C180 H18A 109.9 . . ?
C186 C180 H18A 109.9 . . ?
C172 C180 H18B 109.9 . . ?
C186 C180 H18B 109.9 . . ?
H18A C180 H18B 108.3 . . ?
C182 C181 O18 120.6(13) . . ?
C182 C181 C186 121.9(14) . . ?
O18 C181 C186 117.5(12) . . ?
C181 C182 C183 120.7(14) . . ?
C181 C182 C150 123.5(13) . . ?
C183 C182 C150 115.8(13) . . ?
C184 C183 C182 120.5(14) . . ?
C184 C183 H183 119.7 . . ?
C182 C183 H183 119.7 . . ?
C183 C184 C185 118.7(15) . . ?
C183 C184 S18' 130.7(12) . . ?
C185 C184 S18' 107.6(10) . . ?
C183 C184 S18 116.9(11) . . ?
C185 C184 S18 124.4(11) . . ?
C186 C185 C184 119.6(14) . . ?
C186 C185 H185 120.2 . . ?
C184 C185 H185 120.2 . . ?
C185 C186 C181 117.8(14) . . ?
C185 C186 C180 121.9(16) . . ?
C181 C186 C180 120.3(15) . . ?
O182 S18 O181 115.9(7) . . ?
O182 S18 O183 115.8(7) . . ?
O181 S18 O183 114.8(7) . . ?
O182 S18 C184 102.6(7) . . ?
O181 S18 C184 102.9(7) . . ?
O183 S18 C184 101.9(7) . . ?
O186 S18' O185 113.3(7) . . ?
O186 S18' O184 112.1(7) . . ?
O185 S18' O184 112.2(7) . . ?
O186 S18' C184 107.9(7) . . ?
O185 S18' C184 106.2(7) . . ?
O184 S18' C184 104.6(7) . . ?
C211 O21 H21 109.5 . . ?
C242 C210 C216 112.7(8) . . ?
C242 C210 H21A 109.1 . . ?
C216 C210 H21A 109.1 . . ?
C242 C210 H21B 109.1 . . ?
C216 C210 H21B 109.1 . . ?
H21A C210 H21B 107.8 . . ?
C212 C211 O21 122.2(8) . . ?
C212 C211 C216 123.4(8) . . ?
O21 C211 C216 114.5(8) . . ?
C211 C212 C213 117.0(8) . . ?
C211 C212 C220 123.6(8) . . ?
C213 C212 C220 119.4(8) . . ?
C214 C213 C212 120.1(8) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 121.3(9) . . ?
C213 C214 S21 119.6(7) . . ?
C215 C214 S21 119.0(7) . . ?
C216 C215 C214 120.2(9) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C211 117.7(8) . . ?
C215 C216 C210 121.0(8) . . ?
C211 C216 C210 121.3(8) . . ?
O212 S21 O213 112.2(4) . . ?
O212 S21 O211 113.0(5) . . ?
O213 S21 O211 111.7(5) . . ?
O212 S21 C214 106.7(4) . . ?
O213 S21 C214 105.9(4) . . ?
O211 S21 C214 106.8(4) . . ?
C221 O22 H22 109.5 . . ?
C212 C220 C226 111.0(7) . . ?
C212 C220 H22A 109.4 . . ?
C226 C220 H22A 109.4 . . ?
C212 C220 H22B 109.4 . . ?
C226 C220 H22B 109.4 . . ?
H22A C220 H22B 108.0 . . ?
O22 C221 C222 122.0(8) . . ?
O22 C221 C226 115.6(8) . . ?
C222 C221 C226 122.4(9) . . ?
C221 C222 C223 118.1(9) . . ?
C221 C222 C230 124.7(9) . . ?
C223 C222 C230 117.2(9) . . ?
C224 C223 C222 120.3(9) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C223 C224 C225 121.2(9) . . ?
C223 C224 S22 119.9(8) . . ?
C225 C224 S22 118.9(7) . . ?
C224 C225 C226 119.9(8) . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C221 C226 C225 118.0(9) . . ?
C221 C226 C220 122.1(8) . . ?
C225 C226 C220 119.9(8) . . ?
O223 S22 O221 112.4(5) . . ?
O223 S22 O222 110.9(5) . . ?
O221 S22 O222 112.8(4) . . ?
O223 S22 C224 107.3(5) . . ?
O221 S22 C224 105.5(4) . . ?
O222 S22 C224 107.4(4) . . ?
S22 O221 Ce2 154.1(4) . . ?
C231 O23 H23 109.5 . . ?
C222 C230 C236 109.6(7) . . ?
C222 C230 H23A 109.8 . . ?
C236 C230 H23A 109.8 . . ?
C222 C230 H23B 109.8 . . ?
C236 C230 H23B 109.8 . . ?
H23A C230 H23B 108.2 . . ?
O23 C231 C236 117.0(8) . . ?
O23 C231 C232 121.9(8) . . ?
C236 C231 C232 121.1(9) . . ?
C233 C232 C231 118.3(9) . . ?
C233 C232 C240 119.5(8) . . ?
C231 C232 C240 122.2(9) . . ?
C234 C233 C232 121.1(9) . . ?
C234 C233 H233 119.4 . . ?
C232 C233 H233 119.4 . . ?
C233 C234 C235 121.1(10) . . ?
C233 C234 S23 119.4(7) . . ?
C235 C234 S23 119.5(8) . . ?
C236 C235 C234 118.6(9) . . ?
C236 C235 H235 120.7 . . ?
C234 C235 H235 120.7 . . ?
C231 C236 C235 119.7(9) . . ?
C231 C236 C230 121.3(8) . . ?
C235 C236 C230 118.9(9) . . ?
O233 S23 O231 111.8(4) . . ?
O233 S23 O232 109.7(6) . . ?
O231 S23 O232 114.8(5) . . ?
O233 S23 C234 106.6(5) . . ?
O231 S23 C234 107.3(5) . . ?
O232 S23 C234 106.1(5) . . ?
C241 O24 H24 109.5 . . ?
C246 C240 C232 112.5(7) . . ?
C246 C240 H24A 109.1 . . ?
C232 C240 H24A 109.1 . . ?
C246 C240 H24B 109.1 . . ?
C232 C240 H24B 109.1 . . ?
H24A C240 H24B 107.8 . . ?
O24 C241 C242 120.5(8) . . ?
O24 C241 C246 115.9(8) . . ?
C242 C241 C246 123.6(9) . . ?
C243 C242 C241 116.6(8) . . ?
C243 C242 C210 118.8(8) . . ?
C241 C242 C210 124.6(8) . . ?
C244 C243 C242 122.1(9) . . ?
C244 C243 H243 119.0 . . ?
C242 C243 H243 119.0 . . ?
C243 C244 C245 120.2(8) . . ?
C243 C244 S24 121.4(7) . . ?
C245 C244 S24 118.4(7) . . ?
C246 C245 C244 120.2(8) . . ?
C246 C245 H245 119.9 . . ?
C244 C245 H245 119.9 . . ?
C245 C246 C241 117.2(8) . . ?
C245 C246 C240 120.7(9) . . ?
C241 C246 C240 122.1(9) . . ?
O241 S24 O242 112.1(4) . . ?
O241 S24 O243 113.5(4) . . ?
O242 S24 O243 111.6(4) . . ?
O241 S24 C244 106.2(4) . . ?
O242 S24 C244 107.7(4) . . ?
O243 S24 C244 105.2(4) . . ?
C2B C1B C6B 118.7(9) . . ?
C2B C1B C10B 120.9(8) . . ?
C6B C1B C10B 120.3(9) . . ?
C1B C2B C3B 121.4(9) . . ?
C1B C2B H2B 119.3 . . ?
C3B C2B H2B 119.3 . . ?
C4B C3B C2B 119.1(9) . . ?
C4B C3B C30B 120.5(9) . . ?
C2B C3B C30B 120.4(9) . . ?
C3B C4B C5B 120.2(9) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C6B C5B C4B 119.5(9) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C5B C6B C1B 121.1(9) . . ?
C5B C6B H6B 119.5 . . ?
C1B C6B H6B 119.5 . . ?
N11B C10B C1B 112.7(8) . . ?
N11B C10B H10C 109.1 . . ?
C1B C10B H10C 109.1 . . ?
N11B C10B H10D 109.1 . . ?
C1B C10B H10D 109.1 . . ?
H10C C10B H10D 107.8 . . ?
C12B N11B C15B 108.1(9) . . ?
C12B N11B C10B 125.9(8) . . ?
C15B N11B C10B 126.0(8) . . ?
N13B C12B N11B 109.0(8) . . ?
N13B C12B H12D 125.5 . . ?
N11B C12B H12D 125.5 . . ?
C12B N13B C14B 109.1(9) . . ?
C12B N13B C16B 125.5(9) . . ?
C14B N13B C16B 125.4(10) . . ?
N13B C14B C15B 107.4(9) . . ?
N13B C14B H14D 126.3 . . ?
C15B C14B H14D 126.3 . . ?
C14B C15B N11B 106.5(9) . . ?
C14B C15B H15C 126.8 . . ?
N11B C15B H15C 126.8 . . ?
N13B C16B H16D 109.5 . . ?
N13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N31B C30B C3B 111.7(8) . . ?
N31B C30B H30A 109.3 . . ?
C3B C30B H30A 109.3 . . ?
N31B C30B H30B 109.3 . . ?
C3B C30B H30B 109.3 . . ?
H30A C30B H30B 107.9 . . ?
C32B N31B C35B 106.8(8) . . ?
C32B N31B C30B 125.5(8) . . ?
C35B N31B C30B 127.7(8) . . ?
N33B C32B N31B 108.4(9) . . ?
N33B C32B H32B 125.8 . . ?
N31B C32B H32B 125.8 . . ?
C32B N33B C34B 109.0(8) . . ?
C32B N33B C36B 123.8(8) . . ?
C34B N33B C36B 127.1(8) . . ?
C35B C34B N33B 107.2(9) . . ?
C35B C34B H34B 126.4 . . ?
N33B C34B H34B 126.4 . . ?
C34B C35B N31B 108.6(9) . . ?
C34B C35B H35B 125.7 . . ?
N31B C35B H35B 125.7 . . ?
N33B C36B H36A 109.5 . . ?
N33B C36B H36B 109.5 . . ?
H36A C36B H36B 109.5 . . ?
N33B C36B H36C 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C311 O31 H31 109.5 . . ?
C316 C310 C342 111.8(9) . . ?
C316 C310 H31A 109.3 . . ?
C342 C310 H31A 109.3 . . ?
C316 C310 H31B 109.3 . . ?
C342 C310 H31B 109.3 . . ?
H31A C310 H31B 107.9 . . ?
O31 C311 C312 119.1(10) . . ?
O31 C311 C316 119.9(10) . . ?
C312 C311 C316 121.0(11) . . ?
C313 C312 C311 118.7(10) . . ?
C313 C312 C320 120.3(10) . . ?
C311 C312 C320 121.0(10) . . ?
C312 C313 C314 120.2(10) . . ?
C312 C313 H313 119.9 . . ?
C314 C313 H313 119.9 . . ?
C315 C314 C313 119.9(11) . . ?
C315 C314 S31 119.0(8) . . ?
C313 C314 S31 121.1(8) . . ?
C316 C315 C314 121.9(11) . . ?
C316 C315 H315 119.0 . . ?
C314 C315 H315 119.0 . . ?
C315 C316 C311 118.1(10) . . ?
C315 C316 C310 119.0(11) . . ?
C311 C316 C310 122.9(11) . . ?
O316 S31 O314 115.7(6) . . ?
O312 S31 O311 116.4(5) . . ?
O316 S31 O315 110.6(6) . . ?
O314 S31 O315 109.1(6) . . ?
O312 S31 O313 110.3(5) . . ?
O311 S31 O313 107.0(5) . . ?
O312 S31 C314 111.3(5) . . ?
O316 S31 C314 109.0(6) . . ?
O314 S31 C314 107.8(6) . . ?
O311 S31 C314 107.0(5) . . ?
O315 S31 C314 104.0(5) . . ?
O313 S31 C314 104.1(5) . . ?
C321 O32 H32 109.5 . . ?
C326 C320 C312 113.7(9) . . ?
C326 C320 H32A 108.8 . . ?
C312 C320 H32A 108.8 . . ?
C326 C320 H32E 108.8 . . ?
C312 C320 H32E 108.8 . . ?
H32A C320 H32E 107.7 . . ?
O32 C321 C322 117.6(9) . . ?
O32 C321 C326 117.7(10) . . ?
C322 C321 C326 124.7(9) . . ?
C321 C322 C323 117.3(10) . . ?
C321 C322 C330 122.6(9) . . ?
C323 C322 C330 120.2(10) . . ?
C322 C323 C324 120.7(10) . . ?
C322 C323 H323 119.6 . . ?
C324 C323 H323 119.6 . . ?
C325 C324 C323 121.0(11) . . ?
C325 C324 S32 120.9(8) . . ?
C323 C324 S32 118.1(8) . . ?
C324 C325 C326 120.4(10) . . ?
C324 C325 H325 119.8 . . ?
C326 C325 H325 119.8 . . ?
C321 C326 C325 115.8(9) . . ?
C321 C326 C320 123.9(10) . . ?
C325 C326 C320 120.3(10) . . ?
O323 S32 O321 116.5(6) . . ?
O325 S32 O326 114.0(5) . . ?
O325 S32 O324 114.3(6) . . ?
O326 S32 O324 108.7(5) . . ?
O323 S32 O322 110.9(5) . . ?
O321 S32 O322 109.7(5) . . ?
O325 S32 C324 109.0(5) . . ?
O323 S32 C324 107.9(5) . . ?
O321 S32 C324 107.0(5) . . ?
O326 S32 C324 105.2(5) . . ?
O324 S32 C324 104.7(5) . . ?
O322 S32 C324 104.0(5) . . ?
C331 O33 H33 109.5 . . ?
C336 C330 C322 113.9(8) . . ?
C336 C330 H33A 108.8 . . ?
C322 C330 H33A 108.8 . . ?
C336 C330 H33B 108.8 . . ?
C322 C330 H33B 108.8 . . ?
H33A C330 H33B 107.7 . . ?
O33 C331 C332 119.6(10) . . ?
O33 C331 C336 117.9(10) . . ?
C332 C331 C336 122.5(11) . . ?
C333 C332 C331 117.5(11) . . ?
C333 C332 C340 121.3(11) . . ?
C331 C332 C340 121.1(11) . . ?
C334 C333 C332 121.6(11) . . ?
C334 C333 H333 119.2 . . ?
C332 C333 H333 119.2 . . ?
C333 C334 C335 121.6(11) . . ?
C333 C334 S33 119.1(9) . . ?
C335 C334 S33 119.3(9) . . ?
C334 C335 C336 120.5(10) . . ?
C334 C335 H335 119.8 . . ?
C336 C335 H335 119.8 . . ?
C335 C336 C331 116.3(10) . . ?
C335 C336 C330 120.0(10) . . ?
C331 C336 C330 123.7(10) . . ?
O332 S33 O331 111.3(5) . . ?
O332 S33 O333 113.0(6) . . ?
O331 S33 O333 112.5(6) . . ?
O332 S33 C334 107.9(5) . . ?
O331 S33 C334 105.3(6) . . ?
O333 S33 C334 106.3(5) . . ?
C341 O34 H34 109.5 . . ?
C346 C340 C332 113.5(9) . . ?
C346 C340 H34A 108.9 . . ?
C332 C340 H34A 108.9 . . ?
C346 C340 H34E 108.9 . . ?
C332 C340 H34E 108.9 . . ?
H34A C340 H34E 107.7 . . ?
O34 C341 C346 120.8(11) . . ?
O34 C341 C342 117.9(10) . . ?
C346 C341 C342 121.3(11) . . ?
C343 C342 C341 118.3(11) . . ?
C343 C342 C310 121.7(11) . . ?
C341 C342 C310 120.0(11) . . ?
C344 C343 C342 120.8(11) . . ?
C344 C343 H343 119.6 . . ?
C342 C343 H343 119.6 . . ?
C343 C344 C345 121.8(11) . . ?
C343 C344 S34 118.3(8) . . ?
C345 C344 S34 119.8(8) . . ?
C344 C345 C346 119.8(11) . . ?
C344 C345 H345 120.1 . . ?
C346 C345 H345 120.1 . . ?
C345 C346 C341 118.0(11) . . ?
C345 C346 C340 121.5(10) . . ?
C341 C346 C340 120.5(11) . . ?
O344 S34 O345 112.5(6) . . ?
O341 S34 O343 112.9(5) . . ?
O344 S34 O346 111.7(6) . . ?
O345 S34 O346 110.9(6) . . ?
O341 S34 O342 111.7(5) . . ?
O343 S34 O342 109.5(5) . . ?
O341 S34 C344 108.6(5) . . ?
O344 S34 C344 107.3(6) . . ?
O345 S34 C344 107.8(6) . . ?
O343 S34 C344 107.4(5) . . ?
O346 S34 C344 106.3(6) . . ?
O342 S34 C344 106.4(5) . . ?
C32C N31C C35C 108.6(12) . . ?
C32C N31C C30C 125.1(13) . . ?
C35C N31C C30C 125.8(14) . . ?
C32A N31A C35A 104.4(12) . . ?
C32A N31A C30A 128.0(12) . . ?
C35A N31A C30A 127.5(11) . . ?
C6C C1C C2C 119.5(12) . . ?
C6C C1C C10C 119.8(12) . . ?
C2C C1C C10C 120.7(11) . . ?
C1C C2C C3C 120.3(12) . . ?
C1C C2C H2C 119.8 . . ?
C3C C2C H2C 119.8 . . ?
C4C C3C C2C 120.8(14) . . ?
C4C C3C C30C 122.2(13) . . ?
C2C C3C C30C 116.9(13) . . ?
C3C C4C C5C 120.0(13) . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C C6C 119.4(13) . . ?
C4C C5C H5C 120.3 . . ?
C6C C5C H5C 120.3 . . ?
C1C C6C C5C 120.0(13) . . ?
C1C C6C H6C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
N11C C10C C1C 112.6(10) . . ?
N11C C10C H10E 109.1 . . ?
C1C C10C H10E 109.1 . . ?
N11C C10C H10F 109.1 . . ?
C1C C10C H10F 109.1 . . ?
H10E C10C H10F 107.8 . . ?
C12C N11C C15C 107.3(15) . . ?
C12C N11C C10C 125.6(12) . . ?
C15C N11C C10C 127.1(14) . . ?
N11C C12C N13C 110.2(14) . . ?
N11C C12C H12E 124.9 . . ?
N13C C12C H12E 124.9 . . ?
C14C N13C C12C 106.4(16) . . ?
C14C N13C C16C 124.9(19) . . ?
C12C N13C C16C 128.6(15) . . ?
N13C C14C C15C 106(2) . . ?
N13C C14C H14E 126.9 . . ?
C15C C14C H14E 126.9 . . ?
N11C C15C C14C 110(2) . . ?
N11C C15C H15D 125.2 . . ?
C14C C15C H15D 125.2 . . ?
N13C C16C H16G 109.5 . . ?
N13C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
N13C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C32A N33A C34A 108.1(12) . . ?
C32A N33A C36A 126.2(12) . . ?
C34A N33A C36A 125.7(13) . . ?
C32C N33C C34C 107.5(11) . . ?
C32C N33C C36C 123.5(14) . . ?
C34C N33C C36C 129.0(13) . . ?
C34C C35C N31C 106.4(13) . . ?
C34C C35C H35C 126.8 . . ?
N31C C35C H35C 126.8 . . ?
C3A C30A N31A 113.6(11) . . ?
C3A C30A H30C 108.8 . . ?
N31A C30A H30C 108.8 . . ?
C3A C30A H30D 108.8 . . ?
N31A C30A H30D 108.8 . . ?
H30C C30A H30D 107.7 . . ?
C35C C34C N33C 108.7(12) . . ?
C35C C34C H34C 125.7 . . ?
N33C C34C H34C 125.7 . . ?
N33A C32A N31A 111.9(12) . . ?
N33A C32A H32C 124.1 . . ?
N31A C32A H32C 124.1 . . ?
N31C C32C N33C 108.8(13) . . ?
N31C C32C H32D 125.6 . . ?
N33C C32C H32D 125.6 . . ?
N33C C36C H36D 109.5 . . ?
N33C C36C H36E 109.5 . . ?
H36D C36C H36E 109.5 . . ?
N33C C36C H36F 109.5 . . ?
H36D C36C H36F 109.5 . . ?
H36E C36C H36F 109.5 . . ?
C35A C34A N33A 106.0(13) . . ?
C35A C34A H34D 127.0 . . ?
N33A C34A H34D 127.0 . . ?
N33A C36A H36G 109.5 . . ?
N33A C36A H36H 109.5 . . ?
H36G C36A H36H 109.5 . . ?
N33A C36A H36I 109.5 . . ?
H36G C36A H36I 109.5 . . ?
H36H C36A H36I 109.5 . . ?
C34A C35A N31A 109.6(13) . . ?
C34A C35A H35A 125.2 . . ?
N31A C35A H35A 125.2 . . ?
N31C C30C C3C 112.3(11) . . ?
N31C C30C H30E 109.1 . . ?
C3C C30C H30E 109.1 . . ?
N31C C30C H30F 109.1 . . ?
C3C C30C H30F 109.1 . . ?
H30E C30C H30F 107.9 . . ?

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
O11 C111 C112 C113 179.4(9) . . . . ?
C116 C111 C112 C113 1.2(14) . . . . ?
O11 C111 C112 C120 -2.6(14) . . . . ?
C116 C111 C112 C120 179.2(9) . . . . ?
C111 C112 C113 C114 0.1(15) . . . . ?
C120 C112 C113 C114 -177.9(9) . . . . ?
C112 C113 C114 C115 -1.2(15) . . . . ?
C112 C113 C114 S11 175.2(8) . . . . ?
C113 C114 C115 C116 1.0(15) . . . . ?
S11 C114 C115 C116 -175.3(8) . . . . ?
C114 C115 C116 C111 0.3(15) . . . . ?
C114 C115 C116 C110 176.2(9) . . . . ?
O11 C111 C116 C115 -179.6(9) . . . . ?
C112 C111 C116 C115 -1.4(14) . . . . ?
O11 C111 C116 C110 4.5(14) . . . . ?
C112 C111 C116 C110 -177.3(9) . . . . ?
C142 C110 C116 C115 -82.3(11) . . . . ?
C142 C110 C116 C111 93.6(11) . . . . ?
C115 C114 S11 O113 -133.0(9) . . . . ?
C113 C114 S11 O113 50.6(9) . . . . ?
C115 C114 S11 O112 106.8(9) . . . . ?
C113 C114 S11 O112 -69.6(9) . . . . ?
C115 C114 S11 O111 -12.0(10) . . . . ?
C113 C114 S11 O111 171.6(8) . . . . ?
O113 S11 O111 Ce1 -126.4(7) . . . . ?
O112 S11 O111 Ce1 2.0(9) . . . . ?
C114 S11 O111 Ce1 116.5(8) . . . . ?
C113 C112 C120 C126 80.5(12) . . . . ?
C111 C112 C120 C126 -97.4(11) . . . . ?
O12 C121 C122 C123 176.0(8) . . . . ?
C126 C121 C122 C123 -3.7(15) . . . . ?
O12 C121 C122 C130 -1.1(15) . . . . ?
C126 C121 C122 C130 179.1(9) . . . . ?
C121 C122 C123 C124 -0.1(14) . . . . ?
C130 C122 C123 C124 177.1(9) . . . . ?
C122 C123 C124 C125 2.7(15) . . . . ?
C122 C123 C124 S12 -175.9(8) . . . . ?
C123 C124 C125 C126 -1.7(16) . . . . ?
S12 C124 C125 C126 177.0(8) . . . . ?
O12 C121 C126 C125 -175.0(9) . . . . ?
C122 C121 C126 C125 4.8(15) . . . . ?
O12 C121 C126 C120 3.6(13) . . . . ?
C122 C121 C126 C120 -176.6(9) . . . . ?
C124 C125 C126 C121 -2.0(15) . . . . ?
C124 C125 C126 C120 179.4(9) . . . . ?
C112 C120 C126 C121 81.6(12) . . . . ?
C112 C120 C126 C125 -99.8(11) . . . . ?
C123 C124 S12 O121 -4.8(10) . . . . ?
C125 C124 S12 O121 176.5(8) . . . . ?
C123 C124 S12 O123 -124.4(9) . . . . ?
C125 C124 S12 O123 56.9(10) . . . . ?
C123 C124 S12 O122 118.6(9) . . . . ?
C125 C124 S12 O122 -60.1(10) . . . . ?
O123 S12 O121 Na1 -163.7(6) . . . . ?
O122 S12 O121 Na1 -36.4(8) . . . . ?
C124 S12 O121 Na1 80.6(7) . . . . ?
C121 C122 C130 C136 -81.6(12) . . . . ?
C123 C122 C130 C136 101.4(11) . . . . ?
O13 C131 C132 C133 176.1(9) . . . . ?
C136 C131 C132 C133 -5.0(15) . . . . ?
O13 C131 C132 C140 -2.7(15) . . . . ?
C136 C131 C132 C140 176.2(9) . . . . ?
C131 C132 C133 C134 3.2(16) . . . . ?
C140 C132 C133 C134 -178.0(9) . . . . ?
C132 C133 C134 C135 -0.5(16) . . . . ?
C132 C133 C134 S13 179.1(8) . . . . ?
C133 C134 C135 C136 -0.6(16) . . . . ?
S13 C134 C135 C136 179.9(8) . . . . ?
C134 C135 C136 C131 -1.1(15) . . . . ?
C134 C135 C136 C130 179.1(9) . . . . ?
C132 C131 C136 C135 4.0(15) . . . . ?
O13 C131 C136 C135 -177.0(8) . . . . ?
C132 C131 C136 C130 -176.3(9) . . . . ?
O13 C131 C136 C130 2.7(13) . . . . ?
C122 C130 C136 C135 -87.0(11) . . . . ?
C122 C130 C136 C131 93.2(11) . . . . ?
C133 C134 S13 O131 -3.8(11) . . . . ?
C135 C134 S13 O131 175.8(9) . . . . ?
C133 C134 S13 O133 -124.6(9) . . . . ?
C135 C134 S13 O133 55.0(10) . . . . ?
C133 C134 S13 O132 115.7(9) . . . . ?
C135 C134 S13 O132 -64.7(9) . . . . ?
C131 C132 C140 C146 -98.1(12) . . . . ?
C133 C132 C140 C146 83.1(12) . . . . ?
O14 C141 C142 C143 178.6(9) . . . . ?
C146 C141 C142 C143 0.3(14) . . . . ?
O14 C141 C142 C110 -4.5(14) . . . . ?
C146 C141 C142 C110 177.2(9) . . . . ?
C116 C110 C142 C141 -84.2(12) . . . . ?
C116 C110 C142 C143 92.7(11) . . . . ?
C141 C142 C143 C144 -0.5(14) . . . . ?
C110 C142 C143 C144 -177.4(9) . . . . ?
C142 C143 C144 C145 -0.7(15) . . . . ?
C142 C143 C144 S14 176.1(7) . . . . ?
C143 C144 C145 C146 2.1(15) . . . . ?
S14 C144 C145 C146 -174.6(8) . . . . ?
C144 C145 C146 C141 -2.2(15) . . . . ?
C144 C145 C146 C140 176.3(9) . . . . ?
O14 C141 C146 C145 -177.3(9) . . . . ?
C142 C141 C146 C145 1.1(14) . . . . ?
O14 C141 C146 C140 4.1(13) . . . . ?
C142 C141 C146 C140 -177.5(9) . . . . ?
C132 C140 C146 C145 -91.7(12) . . . . ?
C132 C140 C146 C141 86.8(12) . . . . ?
C143 C144 S14 O143 153.1(9) . . . . ?
C145 C144 S14 O143 -30.1(10) . . . . ?
C143 C144 S14 O142 30.6(9) . . . . ?
C145 C144 S14 O142 -152.6(8) . . . . ?
C143 C144 S14 O141 -86.3(9) . . . . ?
C145 C144 S14 O141 90.6(9) . . . . ?
C6A C1A C2A C3A 0.9(19) . . . . ?
C10A C1A C2A C3A -178.6(11) . . . . ?
C1A C2A C3A C4A -0.4(18) . . . . ?
C1A C2A C3A C30A 173.6(12) . . . . ?
C2A C3A C4A C5A 0(2) . . . . ?
C30A C3A C4A C5A -174.5(13) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
C2A C1A C6A C5A -1(2) . . . . ?
C10A C1A C6A C5A 178.9(12) . . . . ?
C4A C5A C6A C1A 0(2) . . . . ?
C2A C1A C10A N11A 75.3(15) . . . . ?
C6A C1A C10A N11A -104.2(13) . . . . ?
C1A C10A N11A C12A -170.6(11) . . . . ?
C1A C10A N11A C15A 16.1(18) . . . . ?
C15A N11A C12A N13A -1.7(15) . . . . ?
C10A N11A C12A N13A -176.1(11) . . . . ?
N11A C12A N13A C14A 2.0(15) . . . . ?
N11A C12A N13A C16A 175.0(12) . . . . ?
C12A N13A C14A C15A -1.5(16) . . . . ?
C16A N13A C14A C15A -174.6(13) . . . . ?
N13A C14A C15A N11A 0.5(17) . . . . ?
C12A N11A C15A C14A 0.7(16) . . . . ?
C10A N11A C15A C14A 174.9(12) . . . . ?
O15 C151 C152 C153 -177.7(11) . . . . ?
C156 C151 C152 C153 -0.8(18) . . . . ?
O15 C151 C152 C160 -0.3(17) . . . . ?
C156 C151 C152 C160 176.7(10) . . . . ?
C151 C152 C153 C154 1.0(18) . . . . ?
C160 C152 C153 C154 -176.4(10) . . . . ?
C152 C153 C154 C155 -2.0(18) . . . . ?
C152 C153 C154 S15 174.2(9) . . . . ?
C153 C154 C155 C156 2.8(19) . . . . ?
S15 C154 C155 C156 -173.3(10) . . . . ?
C154 C155 C156 C151 -2.5(19) . . . . ?
C154 C155 C156 C150 173.4(11) . . . . ?
C152 C151 C156 C155 1.4(18) . . . . ?
O15 C151 C156 C155 178.6(11) . . . . ?
C152 C151 C156 C150 -174.5(11) . . . . ?
O15 C151 C156 C150 2.7(17) . . . . ?
C182 C150 C156 C155 -90.3(15) . . . . ?
C182 C150 C156 C151 85.4(14) . . . . ?
C155 C154 S15 O151 0.8(13) . . . . ?
C153 C154 S15 O151 -175.3(12) . . . . ?
C155 C154 S15 O156 -151.9(12) . . . . ?
C153 C154 S15 O156 31.9(12) . . . . ?
C155 C154 S15 O155 79.4(12) . . . . ?
C153 C154 S15 O155 -96.8(12) . . . . ?
C155 C154 S15 O153 -125.6(12) . . . . ?
C153 C154 S15 O153 58.2(12) . . . . ?
C155 C154 S15 O152 121.0(12) . . . . ?
C153 C154 S15 O152 -55.1(12) . . . . ?
C155 C154 S15 O154 -35.9(12) . . . . ?
C153 C154 S15 O154 147.9(12) . . . . ?
C153 C152 C160 C166 87.3(15) . . . . ?
C151 C152 C160 C166 -90.1(14) . . . . ?
O16 C161 C162 C163 180.0(9) . . . . ?
C166 C161 C162 C163 1.1(15) . . . . ?
O16 C161 C162 C170 -3.4(16) . . . . ?
C166 C161 C162 C170 177.7(10) . . . . ?
C161 C162 C163 C164 1.2(15) . . . . ?
C170 C162 C163 C164 -175.5(10) . . . . ?
C162 C163 C164 C165 -2.6(17) . . . . ?
C162 C163 C164 S16 178.8(8) . . . . ?
C163 C164 C165 C166 1.7(16) . . . . ?
S16 C164 C165 C166 -179.7(8) . . . . ?
O16 C161 C166 C165 179.2(9) . . . . ?
C162 C161 C166 C165 -1.9(16) . . . . ?
O16 C161 C166 C160 5.1(16) . . . . ?
C162 C161 C166 C160 -176.0(10) . . . . ?
C164 C165 C166 C161 0.5(16) . . . . ?
C164 C165 C166 C160 174.6(10) . . . . ?
C152 C160 C166 C161 92.7(14) . . . . ?
C152 C160 C166 C165 -81.2(14) . . . . ?
C163 C164 S16 O161 -12.1(11) . . . . ?
C165 C164 S16 O161 169.3(9) . . . . ?
C163 C164 S16 O162 111.0(10) . . . . ?
C165 C164 S16 O162 -67.6(10) . . . . ?
C163 C164 S16 O163 -130.8(9) . . . . ?
C165 C164 S16 O163 50.6(10) . . . . ?
C163 C162 C170 C176 84.1(13) . . . . ?
C161 C162 C170 C176 -92.5(13) . . . . ?
O17 C171 C172 C173 -175.3(12) . . . . ?
C176 C171 C172 C173 -4(2) . . . . ?
O17 C171 C172 C180 5.1(19) . . . . ?
C176 C171 C172 C180 176.9(13) . . . . ?
C171 C172 C173 C174 -1(2) . . . . ?
C180 C172 C173 C174 178.8(13) . . . . ?
C172 C173 C174 C175 3(2) . . . . ?
C172 C173 C174 S17 178.7(11) . . . . ?
C173 C174 C175 C176 -1.4(18) . . . . ?
S17 C174 C175 C176 -177.2(10) . . . . ?
O17 C171 C176 C175 177.3(11) . . . . ?
C172 C171 C176 C175 5.3(19) . . . . ?
O17 C171 C176 C170 -3.6(17) . . . . ?
C172 C171 C176 C170 -175.7(12) . . . . ?
C174 C175 C176 C171 -2.7(19) . . . . ?
C174 C175 C176 C170 178.3(11) . . . . ?
C162 C170 C176 C171 87.1(14) . . . . ?
C162 C170 C176 C175 -93.8(14) . . . . ?
C173 C174 S17 O171 10.0(14) . . . . ?
C175 C174 S17 O171 -174.5(12) . . . . ?
C173 C174 S17 O176 -129.4(13) . . . . ?
C175 C174 S17 O176 46.1(13) . . . . ?
C173 C174 S17 O175 110.1(13) . . . . ?
C175 C174 S17 O175 -74.3(13) . . . . ?
C173 C174 S17 O173 -112.1(13) . . . . ?
C175 C174 S17 O173 63.5(13) . . . . ?
C173 C174 S17 O174 -9.6(14) . . . . ?
C175 C174 S17 O174 166.0(12) . . . . ?
C173 C174 S17 O172 130.2(13) . . . . ?
C175 C174 S17 O172 -54.3(13) . . . . ?
C173 C172 C180 C186 89.8(18) . . . . ?
C171 C172 C180 C186 -90.7(19) . . . . ?
O18 C181 C182 C183 177.6(11) . . . . ?
C186 C181 C182 C183 -3.2(18) . . . . ?
O18 C181 C182 C150 -3.7(18) . . . . ?
C186 C181 C182 C150 175.5(11) . . . . ?
C156 C150 C182 C181 -98.3(14) . . . . ?
C156 C150 C182 C183 80.5(14) . . . . ?
C181 C182 C183 C184 6.3(19) . . . . ?
C150 C182 C183 C184 -172.6(12) . . . . ?
C182 C183 C184 C185 -9(2) . . . . ?
C182 C183 C184 S18' -166.9(11) . . . . ?
C182 C183 C184 S18 170.1(10) . . . . ?
C183 C184 C185 C186 10(2) . . . . ?
S18' C184 C185 C186 172.1(13) . . . . ?
S18 C184 C185 C186 -169.6(12) . . . . ?
C184 C185 C186 C181 -7(2) . . . . ?
C184 C185 C186 C180 171.5(13) . . . . ?
C182 C181 C186 C185 4(2) . . . . ?
O18 C181 C186 C185 -177.1(13) . . . . ?
C182 C181 C186 C180 -174.6(12) . . . . ?
O18 C181 C186 C180 4.6(18) . . . . ?
C172 C180 C186 C185 -77.8(19) . . . . ?
C172 C180 C186 C181 100.4(18) . . . . ?
C183 C184 S18 O182 37.7(14) . . . . ?
C185 C184 S18 O182 -143.0(14) . . . . ?
C183 C184 S18 O181 -83.0(14) . . . . ?
C185 C184 S18 O181 96.4(15) . . . . ?
C183 C184 S18 O183 157.8(14) . . . . ?
C185 C184 S18 O183 -22.8(15) . . . . ?
C183 C184 S18' O186 132.2(17) . . . . ?
C185 C184 S18' O186 -27.3(13) . . . . ?
C183 C184 S18' O185 10.5(18) . . . . ?
C185 C184 S18' O185 -149.0(13) . . . . ?
C183 C184 S18' O184 -108.3(18) . . . . ?
C185 C184 S18' O184 92.2(13) . . . . ?
O21 C211 C212 C213 174.4(8) . . . . ?
C216 C211 C212 C213 -6.4(14) . . . . ?
O21 C211 C212 C220 -6.3(14) . . . . ?
C216 C211 C212 C220 173.0(8) . . . . ?
C211 C212 C213 C214 2.8(13) . . . . ?
C220 C212 C213 C214 -176.5(8) . . . . ?
C212 C213 C214 C215 0.8(14) . . . . ?
C212 C213 C214 S21 -175.9(7) . . . . ?
C213 C214 C215 C216 -1.2(14) . . . . ?
S21 C214 C215 C216 175.6(7) . . . . ?
C214 C215 C216 C211 -2.1(13) . . . . ?
C214 C215 C216 C210 178.7(8) . . . . ?
C212 C211 C216 C215 6.1(14) . . . . ?
O21 C211 C216 C215 -174.6(8) . . . . ?
C212 C211 C216 C210 -174.7(9) . . . . ?
O21 C211 C216 C210 4.6(12) . . . . ?
C242 C210 C216 C215 -93.4(10) . . . . ?
C242 C210 C216 C211 87.5(11) . . . . ?
C213 C214 S21 O212 -37.6(9) . . . . ?
C215 C214 S21 O212 145.6(7) . . . . ?
C213 C214 S21 O213 82.0(8) . . . . ?
C215 C214 S21 O213 -94.8(8) . . . . ?
C213 C214 S21 O211 -158.8(8) . . . . ?
C215 C214 S21 O211 24.4(9) . . . . ?
C211 C212 C220 C226 -86.7(11) . . . . ?
C213 C212 C220 C226 92.6(10) . . . . ?
O22 C221 C222 C223 176.6(8) . . . . ?
C226 C221 C222 C223 -2.9(14) . . . . ?
O22 C221 C222 C230 -2.5(15) . . . . ?
C226 C221 C222 C230 178.0(9) . . . . ?
C221 C222 C223 C224 0.7(14) . . . . ?
C230 C222 C223 C224 179.9(9) . . . . ?
C222 C223 C224 C225 1.7(14) . . . . ?
C222 C223 C224 S22 -177.7(7) . . . . ?
C223 C224 C225 C226 -1.9(14) . . . . ?
S22 C224 C225 C226 177.5(7) . . . . ?
O22 C221 C226 C225 -176.9(8) . . . . ?
C222 C221 C226 C225 2.6(13) . . . . ?
O22 C221 C226 C220 3.4(12) . . . . ?
C222 C221 C226 C220 -177.1(8) . . . . ?
C224 C225 C226 C221 -0.2(13) . . . . ?
C224 C225 C226 C220 179.5(8) . . . . ?
C212 C220 C226 C221 94.9(10) . . . . ?
C212 C220 C226 C225 -84.7(10) . . . . ?
C223 C224 S22 O223 -124.6(8) . . . . ?
C225 C224 S22 O223 56.0(9) . . . . ?
C223 C224 S22 O221 -4.5(9) . . . . ?
C225 C224 S22 O221 176.1(7) . . . . ?
C223 C224 S22 O222 116.1(8) . . . . ?
C225 C224 S22 O222 -63.3(9) . . . . ?
O223 S22 O221 Ce2 -27.8(11) . . . . ?
O222 S22 O221 Ce2 98.6(10) . . . . ?
C224 S22 O221 Ce2 -144.4(9) . . . . ?
C221 C222 C230 C236 -94.9(11) . . . . ?
C223 C222 C230 C236 86.0(10) . . . . ?
O23 C231 C232 C233 176.7(8) . . . . ?
C236 C231 C232 C233 -1.9(13) . . . . ?
O23 C231 C232 C240 -4.7(13) . . . . ?
C236 C231 C232 C240 176.7(8) . . . . ?
C231 C232 C233 C234 0.5(13) . . . . ?
C240 C232 C233 C234 -178.2(8) . . . . ?
C232 C233 C234 C235 0.3(14) . . . . ?
C232 C233 C234 S23 178.7(7) . . . . ?
C233 C234 C235 C236 0.3(14) . . . . ?
S23 C234 C235 C236 -178.1(7) . . . . ?
O23 C231 C236 C235 -176.1(8) . . . . ?
C232 C231 C236 C235 2.5(13) . . . . ?
O23 C231 C236 C230 6.5(12) . . . . ?
C232 C231 C236 C230 -174.8(8) . . . . ?
C234 C235 C236 C231 -1.7(13) . . . . ?
C234 C235 C236 C230 175.7(8) . . . . ?
C222 C230 C236 C231 85.3(10) . . . . ?
C222 C230 C236 C235 -92.2(10) . . . . ?
C233 C234 S23 O233 50.1(9) . . . . ?
C235 C234 S23 O233 -131.4(8) . . . . ?
C233 C234 S23 O231 170.1(7) . . . . ?
C235 C234 S23 O231 -11.5(9) . . . . ?
C233 C234 S23 O232 -66.7(9) . . . . ?
C235 C234 S23 O232 111.7(9) . . . . ?
C233 C232 C240 C246 89.0(10) . . . . ?
C231 C232 C240 C246 -89.6(11) . . . . ?
O24 C241 C242 C243 178.1(8) . . . . ?
C246 C241 C242 C243 -0.1(13) . . . . ?
O24 C241 C242 C210 0.2(13) . . . . ?
C246 C241 C242 C210 -178.1(8) . . . . ?
C216 C210 C242 C243 93.6(10) . . . . ?
C216 C210 C242 C241 -88.5(11) . . . . ?
C241 C242 C243 C244 0.7(13) . . . . ?
C210 C242 C243 C244 178.7(8) . . . . ?
C242 C243 C244 C245 -0.6(14) . . . . ?
C242 C243 C244 S24 177.3(7) . . . . ?
C243 C244 C245 C246 -0.1(14) . . . . ?
S24 C244 C245 C246 -178.0(7) . . . . ?
C244 C245 C246 C241 0.6(13) . . . . ?
C244 C245 C246 C240 179.5(8) . . . . ?
O24 C241 C246 C245 -178.8(8) . . . . ?
C242 C241 C246 C245 -0.5(13) . . . . ?
O24 C241 C246 C240 2.3(13) . . . . ?
C242 C241 C246 C240 -179.4(8) . . . . ?
C232 C240 C246 C245 -92.4(10) . . . . ?
C232 C240 C246 C241 86.6(11) . . . . ?
C243 C244 S24 O241 7.4(9) . . . . ?
C245 C244 S24 O241 -174.6(7) . . . . ?
C243 C244 S24 O242 127.7(8) . . . . ?
C245 C244 S24 O242 -54.4(8) . . . . ?
C243 C244 S24 O243 -113.2(8) . . . . ?
C245 C244 S24 O243 64.8(8) . . . . ?
C6B C1B C2B C3B 1.8(15) . . . . ?
C10B C1B C2B C3B -174.8(9) . . . . ?
C1B C2B C3B C4B -2.5(15) . . . . ?
C1B C2B C3B C30B 176.3(9) . . . . ?
C2B C3B C4B C5B 2.1(14) . . . . ?
C30B C3B C4B C5B -176.8(9) . . . . ?
C3B C4B C5B C6B -0.9(15) . . . . ?
C4B C5B C6B C1B 0.1(15) . . . . ?
C2B C1B C6B C5B -0.6(15) . . . . ?
C10B C1B C6B C5B 176.1(9) . . . . ?
C2B C1B C10B N11B -62.4(12) . . . . ?
C6B C1B C10B N11B 121.0(10) . . . . ?
C1B C10B N11B C12B 108.4(11) . . . . ?
C1B C10B N11B C15B -71.3(13) . . . . ?
C15B N11B C12B N13B -0.6(13) . . . . ?
C10B N11B C12B N13B 179.7(9) . . . . ?
N11B C12B N13B C14B 1.1(13) . . . . ?
N11B C12B N13B C16B -179.9(11) . . . . ?
C12B N13B C14B C15B -1.2(14) . . . . ?
C16B N13B C14B C15B 179.8(11) . . . . ?
N13B C14B C15B N11B 0.8(14) . . . . ?
C12B N11B C15B C14B -0.1(13) . . . . ?
C10B N11B C15B C14B 179.6(10) . . . . ?
C4B C3B C30B N31B 103.7(10) . . . . ?
C2B C3B C30B N31B -75.1(12) . . . . ?
C3B C30B N31B C32B 78.4(12) . . . . ?
C3B C30B N31B C35B -103.1(11) . . . . ?
C35B N31B C32B N33B -1.0(11) . . . . ?
C30B N31B C32B N33B 177.8(8) . . . . ?
N31B C32B N33B C34B 0.9(11) . . . . ?
N31B C32B N33B C36B -178.6(8) . . . . ?
C32B N33B C34B C35B -0.4(11) . . . . ?
C36B N33B C34B C35B 179.0(9) . . . . ?
N33B C34B C35B N31B -0.2(11) . . . . ?
C32B N31B C35B C34B 0.7(11) . . . . ?
C30B N31B C35B C34B -178.0(9) . . . . ?
O31 C311 C312 C313 175.9(10) . . . . ?
C316 C311 C312 C313 -3.1(16) . . . . ?
O31 C311 C312 C320 -4.3(15) . . . . ?
C316 C311 C312 C320 176.7(9) . . . . ?
C311 C312 C313 C314 0.5(16) . . . . ?
C320 C312 C313 C314 -179.3(9) . . . . ?
C312 C313 C314 C315 0.7(17) . . . . ?
C312 C313 C314 S31 -177.8(8) . . . . ?
C313 C314 C315 C316 0.7(17) . . . . ?
S31 C314 C315 C316 179.2(9) . . . . ?
C314 C315 C316 C311 -3.2(17) . . . . ?
C314 C315 C316 C310 177.5(10) . . . . ?
O31 C311 C316 C315 -174.6(10) . . . . ?
C312 C311 C316 C315 4.4(16) . . . . ?
O31 C311 C316 C310 4.7(16) . . . . ?
C312 C311 C316 C310 -176.3(10) . . . . ?
C342 C310 C316 C315 -86.0(13) . . . . ?
C342 C310 C316 C311 94.7(13) . . . . ?
C315 C314 S31 O312 -59.1(10) . . . . ?
C313 C314 S31 O312 119.5(10) . . . . ?
C315 C314 S31 O316 29.2(12) . . . . ?
C313 C314 S31 O316 -152.3(12) . . . . ?
C315 C314 S31 O314 155.5(12) . . . . ?
C313 C314 S31 O314 -26.0(13) . . . . ?
C315 C314 S31 O311 172.8(9) . . . . ?
C313 C314 S31 O311 -8.6(10) . . . . ?
C315 C314 S31 O315 -88.8(12) . . . . ?
C313 C314 S31 O315 89.7(12) . . . . ?
C315 C314 S31 O313 59.7(10) . . . . ?
C313 C314 S31 O313 -121.7(10) . . . . ?
C313 C312 C320 C326 87.1(12) . . . . ?
C311 C312 C320 C326 -92.7(12) . . . . ?
O32 C321 C322 C323 176.2(9) . . . . ?
C326 C321 C322 C323 -2.5(15) . . . . ?
O32 C321 C322 C330 -4.4(14) . . . . ?
C326 C321 C322 C330 176.9(10) . . . . ?
C321 C322 C323 C324 -0.8(15) . . . . ?
C330 C322 C323 C324 179.8(9) . . . . ?
C322 C323 C324 C325 2.5(16) . . . . ?
C322 C323 C324 S32 179.5(8) . . . . ?
C323 C324 C325 C326 -1.0(16) . . . . ?
S32 C324 C325 C326 -177.9(8) . . . . ?
O32 C321 C326 C325 -174.8(9) . . . . ?
C322 C321 C326 C325 3.9(15) . . . . ?
O32 C321 C326 C320 1.8(15) . . . . ?
C322 C321 C326 C320 -179.6(10) . . . . ?
C324 C325 C326 C321 -2.1(15) . . . . ?
C324 C325 C326 C320 -178.7(9) . . . . ?
C312 C320 C326 C321 81.7(13) . . . . ?
C312 C320 C326 C325 -101.9(12) . . . . ?
C325 C324 S32 O325 91.4(10) . . . . ?
C323 C324 S32 O325 -85.6(10) . . . . ?
C325 C324 S32 O323 -128.2(10) . . . . ?
C323 C324 S32 O323 54.8(10) . . . . ?
C325 C324 S32 O321 -2.1(10) . . . . ?
C323 C324 S32 O321 -179.1(9) . . . . ?
C325 C324 S32 O326 -145.9(9) . . . . ?
C323 C324 S32 O326 37.1(10) . . . . ?
C325 C324 S32 O324 -31.3(10) . . . . ?
C323 C324 S32 O324 151.6(9) . . . . ?
C325 C324 S32 O322 114.0(10) . . . . ?
C323 C324 S32 O322 -63.1(10) . . . . ?
C321 C322 C330 C336 -79.8(13) . . . . ?
C323 C322 C330 C336 99.6(12) . . . . ?
O33 C331 C332 C333 175.2(10) . . . . ?
C336 C331 C332 C333 -2.5(17) . . . . ?
O33 C331 C332 C340 -5.1(16) . . . . ?
C336 C331 C332 C340 177.3(10) . . . . ?
C331 C332 C333 C334 1.7(17) . . . . ?
C340 C332 C333 C334 -178.0(10) . . . . ?
C332 C333 C334 C335 -0.4(18) . . . . ?
C332 C333 C334 S33 176.6(9) . . . . ?
C333 C334 C335 C336 -0.3(17) . . . . ?
S33 C334 C335 C336 -177.4(8) . . . . ?
C334 C335 C336 C331 -0.3(16) . . . . ?
C334 C335 C336 C330 178.5(10) . . . . ?
O33 C331 C336 C335 -175.9(9) . . . . ?
C332 C331 C336 C335 1.8(16) . . . . ?
O33 C331 C336 C330 5.3(15) . . . . ?
C332 C331 C336 C330 -177.0(10) . . . . ?
C322 C330 C336 C335 -87.2(12) . . . . ?
C322 C330 C336 C331 91.5(12) . . . . ?
C333 C334 S33 O332 32.8(11) . . . . ?
C335 C334 S33 O332 -150.1(9) . . . . ?
C333 C334 S33 O331 -86.2(10) . . . . ?
C335 C334 S33 O331 90.9(10) . . . . ?
C333 C334 S33 O333 154.2(10) . . . . ?
C335 C334 S33 O333 -28.7(11) . . . . ?
C333 C332 C340 C346 86.5(13) . . . . ?
C331 C332 C340 C346 -93.2(13) . . . . ?
O34 C341 C342 C343 177.0(9) . . . . ?
C346 C341 C342 C343 -0.8(15) . . . . ?
O34 C341 C342 C310 -4.3(14) . . . . ?
C346 C341 C342 C310 177.9(9) . . . . ?
C316 C310 C342 C343 94.7(13) . . . . ?
C316 C310 C342 C341 -83.9(13) . . . . ?
C341 C342 C343 C344 -0.8(15) . . . . ?
C310 C342 C343 C344 -179.5(9) . . . . ?
C342 C343 C344 C345 1.4(16) . . . . ?
C342 C343 C344 S34 -179.5(8) . . . . ?
C343 C344 C345 C346 -0.3(16) . . . . ?
S34 C344 C345 C346 -179.3(8) . . . . ?
C344 C345 C346 C341 -1.3(15) . . . . ?
C344 C345 C346 C340 179.1(9) . . . . ?
O34 C341 C346 C345 -175.9(9) . . . . ?
C342 C341 C346 C345 1.9(15) . . . . ?
O34 C341 C346 C340 3.7(15) . . . . ?
C342 C341 C346 C340 -178.5(9) . . . . ?
C332 C340 C346 C345 -95.4(12) . . . . ?
C332 C340 C346 C341 85.0(13) . . . . ?
C343 C344 S34 O341 -175.3(9) . . . . ?
C345 C344 S34 O341 3.8(10) . . . . ?
C343 C344 S34 O344 -114.0(12) . . . . ?
C345 C344 S34 O344 65.1(12) . . . . ?
C343 C344 S34 O345 7.5(12) . . . . ?
C345 C344 S34 O345 -173.5(12) . . . . ?
C343 C344 S34 O343 62.3(10) . . . . ?
C345 C344 S34 O343 -118.6(9) . . . . ?
C343 C344 S34 O346 126.4(12) . . . . ?
C345 C344 S34 O346 -54.5(12) . . . . ?
C343 C344 S34 O342 -54.9(10) . . . . ?
C345 C344 S34 O342 124.2(9) . . . . ?
C6C C1C C2C C3C -1.9(17) . . . . ?
C10C C1C C2C C3C 176.6(11) . . . . ?
C1C C2C C3C C4C 1.7(18) . . . . ?
C1C C2C C3C C30C -174.9(11) . . . . ?
C2C C3C C4C C5C -1.0(19) . . . . ?
C30C C3C C4C C5C 175.5(12) . . . . ?
C3C C4C C5C C6C 0.4(19) . . . . ?
C2C C1C C6C C5C 1.3(18) . . . . ?
C10C C1C C6C C5C -177.2(11) . . . . ?
C4C C5C C6C C1C -0.6(19) . . . . ?
C6C C1C C10C N11C -116.4(13) . . . . ?
C2C C1C C10C N11C 65.1(15) . . . . ?
C1C C10C N11C C12C 73.1(18) . . . . ?
C1C C10C N11C C15C -106.6(18) . . . . ?
C15C N11C C12C N13C 1(2) . . . . ?
C10C N11C C12C N13C -179.2(12) . . . . ?
N11C C12C N13C C14C -2(2) . . . . ?
N11C C12C N13C C16C -179.8(16) . . . . ?
C12C N13C C14C C15C 3(3) . . . . ?
C16C N13C C14C C15C -179.2(19) . . . . ?
C12C N11C C15C C14C 2(3) . . . . ?
C10C N11C C15C C14C -178.7(18) . . . . ?
N13C C14C C15C N11C -3(3) . . . . ?
C32C N31C C35C C34C -1.6(15) . . . . ?
C30C N31C C35C C34C -174.6(12) . . . . ?
C2A C3A C30A N31A 42.9(17) . . . . ?
C4A C3A C30A N31A -143.2(12) . . . . ?
C32A N31A C30A C3A -134.0(13) . . . . ?
C35A N31A C30A C3A 45.4(19) . . . . ?
N31C C35C C34C N33C 1.1(15) . . . . ?
C32C N33C C34C C35C -0.2(16) . . . . ?
C36C N33C C34C C35C 178.0(14) . . . . ?
C34A N33A C32A N31A 1.6(16) . . . . ?
C36A N33A C32A N31A -179.7(12) . . . . ?
C35A N31A C32A N33A -1.0(15) . . . . ?
C30A N31A C32A N33A 178.5(12) . . . . ?
C35C N31C C32C N33C 1.5(16) . . . . ?
C30C N31C C32C N33C 174.6(12) . . . . ?
C34C N33C C32C N31C -0.8(16) . . . . ?
C36C N33C C32C N31C -179.1(13) . . . . ?
C32A N33A C34A C35A -1.6(17) . . . . ?
C36A N33A C34A C35A 179.7(14) . . . . ?
N33A C34A C35A N31A 1.0(18) . . . . ?
C32A N31A C35A C34A 0.0(17) . . . . ?
C30A N31A C35A C34A -179.5(13) . . . . ?
C32C N31C C30C C3C -90.6(18) . . . . ?
C35C N31C C30C C3C 81.3(17) . . . . ?
C4C C3C C30C N31C -104.3(15) . . . . ?
C2C C3C C30C N31C 72.3(17) . . . . ?

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
O11W H11Y O141 0.85 1.91 2.760(13) 179.5 . yes
O12W H12Y O112 0.85 1.95 2.768(14) 159.8 . yes
O12W H12Z O173^a 0.85 1.93 2.699(15) 150.0 . yes
O12W H12Z O176^b 0.85 2.02 2.828(17) 158.4 . yes
O13W H13Y O09W 0.85 1.98 2.83(2) 178.9 . yes
O13W H13Z O331 0.85 2.17 2.703(15) 121.0 . yes
O14W H14Y O332 0.85 1.95 2.789(13) 166.6 . yes
O14W H14Z O231 0.85 1.89 2.714(11) 163.6 1_445 yes
O15W H15Y O233 0.85 1.87 2.721(12) 175.1 1_445 yes
O15W H15Z O222 0.85 2.42 3.173(12) 147.3 1_545 yes
O16W H16Y O141 0.85 2.59 3.271(14) 138.0 . yes
O16W H16Y O142 0.85 2.04 2.853(14) 160.7 . yes
O16W H16Z O33W 0.85 2.56 3.164(18) 129.3 . yes
O17W H17Y O07W 0.85 1.98 2.791(15) 159.2 . yes
O17W H17Z O341^a 0.85 1.99 2.781(15) 154.1 . yes
O17W H17Z O344^b 0.85 2.05 2.88(2) 165.2 . yes
O18W H18Y O33W 0.85 1.84 2.687(9) 177.9 . yes
O18W H18Z O171^a 0.85 2.27 3.11(2) 174.0 . yes
O18W H18Z O173^a 0.85 2.50 3.07(2) 125.5 . yes
O18W H18Z O174^b 0.85 1.88 2.73(2) 175.3 . yes
O21W H21Y O133 0.85 1.89 2.711(12) 161.9 . yes
O21W H21Z O223 0.85 2.09 2.901(12) 159.3 . yes
O22W H22Y O04W 0.85 2.02 2.857(16) 170.0 . yes
O22W H22Z O132 0.85 2.01 2.835(12) 162.0 . yes
O23W H23Y O06W 0.85 1.91 2.744(13) 165.7 . yes
O23W H23Z O231 0.85 1.95 2.784(10) 169.0 . yes
O24W H24Y O44W^a 0.85 1.98 2.72(2) 145.3 . yes
O24W H24Z O142 0.85 2.01 2.851(11) 169.6 1_565 yes
O25W H25Y O162 0.85 1.93 2.721(12) 154.1 . yes
O25W H25Z O341^a 0.85 2.22 3.054(16) 166.6 1_565 yes
O25W H25Z O346^b 0.85 1.75 2.546(16) 155.9 1_565 yes
O26W H26Y O152^a 0.85 2.20 3.044(19) 170.9 . yes
O26W H26Z O163 0.85 1.90 2.748(13) 174.7 . yes
O27W H27Y O153^a 0.85 2.24 2.990(17) 147.5 . yes
O27W H27Y O156^b 0.85 1.84 2.656(9) 160.3 . yes
O27W H27Z O332 0.85 2.11 2.920(14) 160.5 1_665 yes
O28W H28Y O333 0.85 1.89 2.736(15) 174.5 1_665 yes
O28W H28Z O343^a 0.85 1.84 2.638(14) 156.3 1_565 yes
O28W H28Z O346^b 0.85 1.93 2.728(19) 155.3 1_565 yes
O10W H10Y O212 0.85 2.20 3.000(10) 157.2 . yes
O10W H10Z O223 0.85 2.05 2.888(10) 169.5 . yes
O20W H20Y O212 0.85 1.96 2.802(10) 168.4 . yes
O20W H20Z O242 0.85 1.90 2.724(10) 162.6 1_455 yes
O30W H30Y O232 0.85 2.12 2.907(13) 154.4 1_455 yes
O30W H30Z O243 0.85 2.02 2.849(10) 165.4 1_455 yes
O40W H40Y O222 0.85 1.95 2.775(10) 163.9 . yes
O40W H40Z O233 0.85 1.93 2.777(10) 172.4 1_455 yes
O11 H11 O12 0.84 1.85 2.677(10) 168.8 . yes
O12 H12 O13 0.84 1.81 2.640(10) 170.0 . yes
O13 H13 O14 0.84 1.98 2.804(10) 168.8 . yes
O14 H14 O11 0.84 1.89 2.728(10) 174.0 . yes
O15 H15 O16 0.84 1.86 2.700(13) 176.4 . yes
O16 H16 O17 0.84 1.78 2.612(13) 173.6 . yes
O17 H17 O18 0.84 2.23 2.856(14) 131.7 . yes
O18 H18 O15 0.84 1.97 2.801(14) 169.8 . yes
O21 H21 O22 0.84 2.02 2.857(10) 176.2 . yes
O22 H22 O23 0.84 1.98 2.815(9) 171.0 . yes
O23 H23 O24 0.84 1.81 2.645(9) 176.9 . yes
O24 H24 O21 0.84 1.81 2.635(9) 166.4 . yes
O31 H31 O32 0.84 1.82 2.656(11) 175.0 . yes
O32 H32 O33 0.84 1.84 2.658(11) 164.6 . yes
O33 H33 O34 0.84 1.87 2.704(12) 171.6 . yes
O34 H34 O31 0.84 1.89 2.711(11) 166.6 . yes

_refine_diff_density_max         2.466
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.154

####################################################################### 
# 
# 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_170731A
_database_code_depnum_ccdc_archive 'CCDC 1951754'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT307_170731A             
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Er4 Check 
          
RESPONSE: The lanthanide Er2 and its water environment around are disordered
 between three positions and were refined with the sum of site occupation
 factors restrained to be a constant and equal to 1. Coordination number for
 Er2 = 8 and for Er3 = 7. Lanthanide Er4 has a population of 0.0843 and its
 coordination sphere has not been identified.
;

_vrf_PLAT971_170731A             
;
PROBLEM: Check Calcd Resid. Dens.  0.54A   From Er2             4.21 eA-3  
          
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

_vrf_PLAT972_170731A             
;
PROBLEM: Check Calcd Resid. Dens.  0.44A   From Er3            -3.85 eA-3   
          
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

_vrf_PLAT975_170731A             
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From O10W            2.75 eA-3   
          
RESPONSE: This structure has a sinificant disorder. It was not possible 
 to localise all hydrogen atoms.
;

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

# 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         ?
_chemical_formula_sum            'C74 H126 Er2 N4 O63.50 S8'
_chemical_formula_weight         2678.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0362(2)
_cell_length_b                   17.4614(3)
_cell_length_c                   21.0544(3)
_cell_angle_alpha                100.755(1)
_cell_angle_beta                 95.900(1)
_cell_angle_gamma                98.544(1)
_cell_volume                     5321.84(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46368
_cell_measurement_theta_min      2.318
_cell_measurement_theta_max      32.456
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0476598
_diffrn_orient_matrix_UB_12      -0.0063030
_diffrn_orient_matrix_UB_13      0.0002172
_diffrn_orient_matrix_UB_21      -0.0008399
_diffrn_orient_matrix_UB_22      0.0397585
_diffrn_orient_matrix_UB_23      -0.0027718
_diffrn_orient_matrix_UB_31      -0.0067206
_diffrn_orient_matrix_UB_32      -0.0118760
_diffrn_orient_matrix_UB_33      -0.0344931

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             2740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    1.831
_shelx_estimated_absorpt_T_min   0.465
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74184
_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_monochromator  graphite
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            111116
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.483
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             32474
_reflns_number_gt                27537
_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, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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+38.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32474
_refine_ls_number_parameters     1569
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.010
_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
Er1 Er 0.47005(2) 0.74887(2) 0.42939(2) 0.03335(7) Uani 1 1 d D . . . .
O11W O 0.4237(3) 0.7050(3) 0.3194(2) 0.0469(10) Uani 1 1 d D . . . .
H11A H 0.386(5) 0.663(3) 0.3023(7) 0.070 Uiso 1 1 d D U . . .
H11B H 0.447(4) 0.725(3) 0.2896(6) 0.070 Uiso 1 1 d D U . . .
O12W O 0.3837(3) 0.6213(2) 0.4132(2) 0.0418(9) Uani 1 1 d D . . . .
H12A H 0.336(3) 0.6054(14) 0.386(3) 0.063 Uiso 1 1 d D U . . .
H12B H 0.405(3) 0.5819(10) 0.422(3) 0.063 Uiso 1 1 d D U . . .
O13W O 0.4617(3) 0.7073(3) 0.5311(2) 0.0502(11) Uani 1 1 d D . . . .
H13A H 0.500(3) 0.724(4) 0.5651(13) 0.075 Uiso 1 1 d D U . . .
H13B H 0.417(3) 0.677(4) 0.5398(15) 0.075 Uiso 1 1 d D U . . .
O14W O 0.5179(3) 0.8547(2) 0.5172(2) 0.0476(10) Uani 1 1 d D . . . .
H14A H 0.538(6) 0.9007(10) 0.5115(17) 0.071 Uiso 1 1 d D U . . .
H14B H 0.492(5) 0.859(2) 0.551(2) 0.071 Uiso 1 1 d D U . . .
O15W O 0.5965(3) 0.8114(3) 0.3864(3) 0.0491(11) Uani 1 1 d D . . . .
H15A H 0.622(4) 0.7889(15) 0.356(3) 0.074 Uiso 1 1 d D U . . .
H15B H 0.620(4) 0.8602(11) 0.397(3) 0.074 Uiso 1 1 d D U . . .
O16W O 0.4352(3) 0.8659(2) 0.3930(2) 0.0387(9) Uani 1 1 d D . . . .
H16A H 0.452(5) 0.881(2) 0.359(2) 0.058 Uiso 1 1 d D U . . .
H16B H 0.414(5) 0.903(2) 0.4158(17) 0.058 Uiso 1 1 d D U . . .
O17W O 0.3227(3) 0.7614(2) 0.4437(2) 0.0376(8) Uani 1 1 d D . . . .
H17A H 0.312(3) 0.8069(8) 0.460(3) 0.056 Uiso 1 1 d D U . . .
H17B H 0.292(3) 0.7265(19) 0.459(3) 0.056 Uiso 1 1 d D U . . .
O18W O 0.5659(7) 0.6563(6) 0.3927(8) 0.067(3) Uani 0.5 1 d . . P A 2
O19W O 0.6289(14) 0.7691(14) 0.4977(11) 0.133(7) Uani 0.5 1 d . . P A 2
C101 C 0.5930(6) 0.6071(6) 0.3855(4) 0.043(3) Uani 0.5 1 d D . P A 1
H10A H 0.596801 0.627166 0.344704 0.051 Uiso 0.5 1 calc R U P A 1
H10B H 0.543943 0.560454 0.377132 0.051 Uiso 0.5 1 calc R U P A 1
O102 O 0.5754(4) 0.6681(4) 0.4372(3) 0.0313(16) Uani 0.5 1 d D . P A 1
C103 C 0.6536(6) 0.6917(7) 0.4864(4) 0.041(3) Uani 0.5 1 d D . P A 1
H10C H 0.643622 0.667050 0.524329 0.049 Uiso 0.5 1 calc R U P A 1
H10D H 0.666052 0.749954 0.501479 0.049 Uiso 0.5 1 calc R U P A 1
C104 C 0.7328(4) 0.6632(6) 0.4539(5) 0.048(3) Uani 0.5 1 d D U P A 1
H10E H 0.780672 0.654242 0.486306 0.058 Uiso 0.5 1 calc R U P A 1
H10F H 0.759650 0.700867 0.428477 0.058 Uiso 0.5 1 calc R U P A 1
C105 C 0.6838(6) 0.5851(5) 0.4094(5) 0.045(3) Uani 0.5 1 d D U P A 1
H10G H 0.717565 0.568840 0.372563 0.054 Uiso 0.5 1 calc R U P A 1
H10H H 0.674928 0.542046 0.433936 0.054 Uiso 0.5 1 calc R U P A 1
Er2 Er 0.32690(3) 0.77572(2) 0.78697(2) 0.02461(7) Uani 0.5442 1 d . . P B 1
O21W O 0.1855(5) 0.7100(5) 0.7313(4) 0.0400(16) Uani 0.5442 1 d . U P B 1
O22W O 0.3232(7) 0.8099(6) 0.6827(5) 0.046(2) Uani 0.5442 1 d . U P B 1
O23W O 0.2807(8) 0.8975(7) 0.7897(5) 0.069(3) Uani 0.5442 1 d . U P B 1
O24W O 0.2129(7) 0.7857(6) 0.8587(5) 0.050(2) Uani 0.5442 1 d . U P B 1
O25W O 0.3318(9) 0.6719(6) 0.8415(4) 0.066(3) Uani 0.5442 1 d . U P B 1
O26W O 0.3705(5) 0.6670(4) 0.7178(4) 0.0388(15) Uani 0.5442 1 d . U P B 1
O27W O 0.4851(5) 0.8198(4) 0.7748(4) 0.0342(14) Uani 0.5442 1 d . U P B 1
O28W O 0.3946(7) 0.8566(8) 0.8942(7) 0.085(4) Uani 0.5442 1 d . U P B 1
Er3 Er 0.36902(4) 0.78259(3) 0.81598(3) 0.02461(7) Uani 0.3715 1 d . . P C 2
O31W O 0.3709(10) 0.9194(6) 0.8209(8) 0.061(3) Uani 0.3715 1 d . U P C 2
O32W O 0.3610(6) 0.7028(7) 0.8870(6) 0.056(3) Uani 0.3715 1 d . U P C 2
O33W O 0.4489(7) 0.6765(6) 0.7887(6) 0.038(2) Uani 0.3715 1 d . U P C 2
O34W O 0.2312(6) 0.8150(6) 0.8456(6) 0.031(2) Uani 0.3715 1 d . U P C 2
O35W O 0.4606(15) 0.8334(12) 0.9095(10) 0.088(5) Uani 0.3715 1 d . U P C 2
O36W O 0.2562(7) 0.6715(6) 0.7626(5) 0.036(2) Uani 0.3715 1 d . U P C 2
O37W O 0.3275(14) 0.7965(10) 0.7075(9) 0.067(5) Uani 0.3715 1 d . U P C 2
Er4 Er 0.29785(16) 0.70579(14) 0.74106(12) 0.02461(7) Uani 0.0843 1 d . . P D 3
O1 O -0.0141(3) 0.9243(2) 0.11878(18) 0.0355(8) Uani 1 1 d . . . . .
H1 H -0.041802 0.877633 0.105468 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1305(4) 1.0440(3) 0.1710(3) 0.0356(11) Uani 1 1 d . . . . .
H10I H 0.071956 1.050578 0.187095 0.043 Uiso 1 1 calc R U . . .
H10J H 0.168410 1.096974 0.177534 0.043 Uiso 1 1 calc R U . . .
C11 C 0.0414(3) 0.9437(3) 0.0751(2) 0.0299(9) Uani 1 1 d . . . . .
C12 C 0.0275(3) 0.9043(3) 0.0097(2) 0.0281(9) Uani 1 1 d . . . . .
C13 C 0.0876(3) 0.9286(3) -0.0316(2) 0.0314(10) Uani 1 1 d . . . . .
H13 H 0.079202 0.902729 -0.076168 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1595(3) 0.9902(3) -0.0081(2) 0.0317(10) Uani 1 1 d . . . . .
C15 C 0.1729(4) 1.0292(3) 0.0571(3) 0.0321(10) Uani 1 1 d . . . . .
H15 H 0.222297 1.071593 0.072657 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1140(4) 1.0060(3) 0.0994(3) 0.0326(10) Uani 1 1 d . . . . .
S1 S 0.23782(9) 1.01932(9) -0.05918(7) 0.0364(3) Uani 1 1 d . . . . .
O11 O 0.1990(3) 0.9768(4) -0.1265(2) 0.0562(12) Uani 1 1 d . . . . .
O12 O 0.2501(5) 1.1031(3) -0.0505(3) 0.079(2) Uani 1 1 d . . . . .
O13 O 0.3184(3) 0.9869(4) -0.0440(3) 0.0638(15) Uani 1 1 d . . . . .
O2 O -0.1161(2) 0.7732(2) 0.08902(17) 0.0294(7) Uani 1 1 d . . . . .
H2 H -0.098391 0.784051 0.129336 0.044 Uiso 1 1 calc R U . . .
C20 C -0.0496(3) 0.8346(3) -0.0153(2) 0.0299(9) Uani 1 1 d . . . . .
H20D H -0.105081 0.846726 0.003147 0.036 Uiso 1 1 calc R U . . .
H20E H -0.062494 0.826131 -0.063387 0.036 Uiso 1 1 calc R U . . .
C21 C -0.0569(3) 0.7319(3) 0.0573(2) 0.0265(8) Uani 1 1 d . . . . .
C22 C -0.0311(3) 0.6646(3) 0.0761(2) 0.0253(8) Uani 1 1 d . . . . .
C23 C 0.0283(3) 0.6254(3) 0.0402(2) 0.0264(9) Uani 1 1 d . . . . .
H23 H 0.046804 0.579674 0.051929 0.032 Uiso 1 1 calc R U . . .
C24 C 0.0604(3) 0.6529(3) -0.0123(2) 0.0270(9) Uani 1 1 d . . . . .
C25 C 0.0333(3) 0.7194(3) -0.0307(2) 0.0282(9) Uani 1 1 d . . . . .
H25 H 0.055349 0.737290 -0.066968 0.034 Uiso 1 1 calc R U . . .
C26 C -0.0255(3) 0.7597(3) 0.0036(2) 0.0278(9) Uani 1 1 d . . . . .
S2 S 0.13924(8) 0.60659(8) -0.05518(5) 0.0288(2) Uani 1 1 d . . . . .
O21 O 0.1697(3) 0.5510(3) -0.01863(19) 0.0402(9) Uani 1 1 d . . . . .
O22 O 0.0911(3) 0.5682(3) -0.11993(17) 0.0385(8) Uani 1 1 d . . . . .
O23 O 0.2100(3) 0.6709(2) -0.0589(2) 0.0410(9) Uani 1 1 d D . . . .
O3 O -0.0156(2) 0.7837(2) 0.20849(16) 0.0280(6) Uani 1 1 d . . . . .
H3 H 0.009895 0.830146 0.225608 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0621(3) 0.6337(3) 0.1343(2) 0.0261(8) Uani 1 1 d . . . . .
H30A H -0.115515 0.656738 0.146969 0.031 Uiso 1 1 calc R U . . .
H30B H -0.080589 0.575487 0.121955 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0359(3) 0.7319(3) 0.2270(2) 0.0255(8) Uani 1 1 d . . . . .
C32 C 0.1078(3) 0.7540(3) 0.2781(2) 0.0269(9) Uani 1 1 d . . . . .
C33 C 0.1562(3) 0.6956(3) 0.2933(2) 0.0290(9) Uani 1 1 d . . . . .
H33 H 0.205316 0.709141 0.327789 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1332(3) 0.6185(3) 0.2584(2) 0.0274(9) Uani 1 1 d . . . . .
C35 C 0.0616(3) 0.5972(3) 0.2076(2) 0.0267(9) Uani 1 1 d . . . . .
H35 H 0.046362 0.544057 0.183915 0.032 Uiso 1 1 calc R U . . .
C36 C 0.0122(3) 0.6542(3) 0.1915(2) 0.0248(8) Uani 1 1 d . . . . .
S3 S 0.20071(8) 0.54897(8) 0.27622(6) 0.0316(2) Uani 1 1 d . . . . .
O31 O 0.1506(3) 0.4713(2) 0.24510(19) 0.0400(9) Uani 1 1 d . . . . .
O32 O 0.2866(3) 0.5701(3) 0.2503(2) 0.0427(9) Uani 1 1 d . . . . .
O33 O 0.2173(3) 0.5607(2) 0.34716(18) 0.0344(8) Uani 1 1 d . . . . .
O4 O 0.0471(2) 0.9378(2) 0.25536(17) 0.0305(7) Uani 1 1 d . . . . .
H4 H 0.014676 0.933388 0.219499 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1360(3) 0.8384(3) 0.3161(2) 0.0288(9) Uani 1 1 d . . . . .
H40A H 0.177349 0.838775 0.355991 0.035 Uiso 1 1 calc R U . . .
H40B H 0.081514 0.858835 0.329940 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1353(3) 0.9421(3) 0.2458(2) 0.0288(9) Uani 1 1 d . . . . .
C42 C 0.1786(4) 0.9922(3) 0.2095(3) 0.0332(10) Uani 1 1 d . . . . .
C43 C 0.2708(4) 0.9937(3) 0.2061(3) 0.0333(10) Uani 1 1 d . . . . .
H43 H 0.301571 1.028262 0.182459 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3184(3) 0.9456(3) 0.2368(3) 0.0341(10) Uani 1 1 d D . . . .
C45 C 0.2749(4) 0.8951(3) 0.2720(3) 0.0327(10) Uani 1 1 d . . . . .
H45 H 0.307636 0.861848 0.292631 0.039 Uiso 1 1 calc R U . . .
C46 C 0.1834(3) 0.8933(3) 0.2769(2) 0.0291(9) Uani 1 1 d . . . . .
S4 S 0.43447(9) 0.95059(9) 0.22971(7) 0.0395(3) Uani 1 1 d D . . . .
O41 O 0.4356(5) 0.9251(4) 0.1594(3) 0.0429(8) Uani 0.550(5) 1 d D U P E 1
O42 O 0.4705(5) 1.0335(3) 0.2514(4) 0.0429(8) Uani 0.550(5) 1 d D U P E 1
O43 O 0.4682(5) 0.9005(4) 0.2687(3) 0.0429(8) Uani 0.550(5) 1 d D U P E 1
O44 O 0.4458(6) 0.8806(4) 0.1826(4) 0.0429(8) Uani 0.450(5) 1 d D U P E 2
O45 O 0.4720(6) 1.0228(4) 0.2085(4) 0.0429(8) Uani 0.450(5) 1 d D U P E 2
O46 O 0.4839(5) 0.9500(5) 0.2943(3) 0.0429(8) Uani 0.450(5) 1 d D U P E 2
C1 C 0.5341(4) 0.6397(3) 0.0608(3) 0.0336(10) Uani 1 1 d . . . . .
H1A H 0.559481 0.664866 0.104230 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4429(4) 0.6066(3) 0.0469(3) 0.0314(10) Uani 1 1 d . . . . .
C3 C 0.4059(3) 0.5695(3) -0.0156(3) 0.0342(10) Uani 1 1 d . . . . .
H3A H 0.343324 0.547064 -0.024778 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4600(4) 0.5648(3) -0.0657(3) 0.0374(11) Uani 1 1 d . . . . .
H4A H 0.434339 0.538853 -0.108909 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5513(4) 0.5981(3) -0.0524(3) 0.0336(10) Uani 1 1 d . . . . .
H5A H 0.588080 0.595116 -0.086616 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5891(3) 0.6359(3) 0.0106(3) 0.0328(10) Uani 1 1 d . . . . .
C200 C 0.3845(4) 0.6109(3) 0.1020(3) 0.0340(10) Uani 1 1 d . . . . .
H20A H 0.342970 0.559853 0.096618 0.041 Uiso 1 1 calc R U . . .
H20B H 0.423907 0.619993 0.144231 0.041 Uiso 1 1 calc R U . . .
N201 N 0.3310(3) 0.6749(3) 0.1026(2) 0.0304(8) Uani 1 1 d . . . . .
C202 C 0.3362(3) 0.7294(3) 0.0663(2) 0.0313(10) Uani 1 1 d . . . . .
H202 H 0.376576 0.734260 0.034885 0.038 Uiso 1 1 calc R U . . .
N203 N 0.2762(3) 0.7760(3) 0.0809(2) 0.0334(9) Uani 1 1 d . . . . .
C204 C 0.2313(4) 0.7505(4) 0.1285(3) 0.0475(14) Uani 1 1 d . . . . .
H204 H 0.184514 0.773121 0.148082 0.057 Uiso 1 1 calc R U . . .
C205 C 0.2651(4) 0.6878(4) 0.1425(3) 0.0469(14) Uani 1 1 d . . . . .
H205 H 0.247215 0.657985 0.173883 0.056 Uiso 1 1 calc R U . . .
C206 C 0.2606(4) 0.8425(4) 0.0499(3) 0.0460(14) Uani 1 1 d . . . . .
H20C H 0.299462 0.845438 0.015559 0.069 Uiso 1 1 calc R U . . .
H20F H 0.275067 0.891935 0.082742 0.069 Uiso 1 1 calc R U . . .
H20G H 0.196801 0.834429 0.030877 0.069 Uiso 1 1 calc R U . . .
C600 C 0.6878(4) 0.6744(4) 0.0289(3) 0.0454(14) Uani 1 1 d . . . . .
H60C H 0.691432 0.732234 0.043190 0.054 Uiso 1 1 calc R U . . .
H60D H 0.714454 0.654240 0.066169 0.054 Uiso 1 1 calc R U . . .
N601 N 0.7415(3) 0.6591(3) -0.0256(2) 0.0356(9) Uani 1 1 d . . . . .
C602 C 0.7511(3) 0.7026(3) -0.0703(3) 0.0339(10) Uani 1 1 d . . . . .
H602 H 0.727354 0.749878 -0.071281 0.041 Uiso 1 1 calc R U . . .
N603 N 0.7993(3) 0.6695(3) -0.1137(2) 0.0292(8) Uani 1 1 d . . . . .
C604 C 0.8210(3) 0.6020(3) -0.0959(2) 0.0323(10) Uani 1 1 d . . . . .
H604 H 0.855397 0.566860 -0.118335 0.039 Uiso 1 1 calc R U . . .
C605 C 0.7849(4) 0.5945(3) -0.0409(3) 0.0344(10) Uani 1 1 d . . . . .
H605 H 0.788443 0.553353 -0.017380 0.041 Uiso 1 1 calc R U . . .
C606 C 0.8259(4) 0.7009(4) -0.1700(3) 0.0391(12) Uani 1 1 d . . . . .
H60E H 0.793672 0.744578 -0.175320 0.059 Uiso 1 1 calc R U . . .
H60F H 0.810369 0.658923 -0.209304 0.059 Uiso 1 1 calc R U . . .
H60G H 0.891484 0.720173 -0.162985 0.059 Uiso 1 1 calc R U . . .
O5 O 1.0544(2) 0.7745(2) 0.4436(2) 0.0353(8) Uani 1 1 d . . . . .
H5 H 1.042930 0.804612 0.476637 0.053 Uiso 1 1 calc R U . . .
C50 C 0.9919(3) 0.6062(3) 0.3877(3) 0.0275(9) Uani 1 1 d . . . . .
H50A H 1.055666 0.627533 0.407049 0.033 Uiso 1 1 calc R U . . .
H50B H 0.992509 0.565675 0.348051 0.033 Uiso 1 1 calc R U . . .
C51 C 0.9783(3) 0.7525(3) 0.3980(3) 0.0291(9) Uani 1 1 d . . . . .
C52 C 0.9340(3) 0.8130(3) 0.3812(3) 0.0324(10) Uani 1 1 d . . . . .
C53 C 0.8597(3) 0.7927(3) 0.3339(3) 0.0331(10) Uani 1 1 d . . . . .
H53 H 0.829522 0.832869 0.321642 0.040 Uiso 1 1 calc R U . . .
C54 C 0.8279(3) 0.7136(3) 0.3037(3) 0.0325(10) Uani 1 1 d . . . . .
C55 C 0.8721(3) 0.6545(3) 0.3216(3) 0.0299(9) Uani 1 1 d . . . . .
H55 H 0.850198 0.600784 0.300927 0.036 Uiso 1 1 calc R U . . .
C56 C 0.9470(3) 0.6727(3) 0.3688(2) 0.0268(9) Uani 1 1 d . . . . .
S5 S 0.73192(10) 0.69128(10) 0.24438(7) 0.0418(3) Uani 1 1 d . . . . .
O51 O 0.7048(3) 0.6056(3) 0.2300(3) 0.0572(13) Uani 1 1 d . . . . .
O52 O 0.6647(3) 0.7336(3) 0.2741(2) 0.0514(11) Uani 1 1 d . . . . .
O53 O 0.7587(3) 0.7221(3) 0.1879(2) 0.0528(12) Uani 1 1 d . . . . .
O6 O 1.0012(3) 0.8722(2) 0.5463(2) 0.0398(9) Uani 1 1 d . . . . .
H6 H 0.990871 0.842119 0.572456 0.060 Uiso 1 1 calc R U . . .
C60 C 0.9640(4) 0.8993(3) 0.4161(3) 0.0368(12) Uani 1 1 d . . . . .
H60A H 1.028619 0.907913 0.434951 0.044 Uiso 1 1 calc R U . . .
H60B H 0.957875 0.934075 0.384348 0.044 Uiso 1 1 calc R U . . .
C61 C 0.9252(3) 0.9034(3) 0.5315(3) 0.0342(11) Uani 1 1 d . . . . .
C62 C 0.8694(3) 0.9184(3) 0.5801(3) 0.0344(11) Uani 1 1 d . . . . .
C63 C 0.7940(3) 0.9525(3) 0.5657(3) 0.0346(11) Uani 1 1 d . . . . .
H63 H 0.755179 0.963772 0.597816 0.042 Uiso 1 1 calc R U . . .
C64 C 0.7751(3) 0.9703(3) 0.5050(3) 0.0338(11) Uani 1 1 d . . . . .
C65 C 0.8306(3) 0.9544(3) 0.4571(3) 0.0354(11) Uani 1 1 d . . . . .
H65 H 0.816473 0.966656 0.415549 0.043 Uiso 1 1 calc R U . . .
C66 C 0.9070(3) 0.9206(3) 0.4699(3) 0.0341(11) Uani 1 1 d . . . . .
S6 S 0.68211(9) 1.01666(7) 0.48717(8) 0.0369(3) Uani 1 1 d . . . . .
O61 O 0.6198(3) 1.0031(2) 0.5342(2) 0.0373(8) Uani 1 1 d . . . . .
O62 O 0.7180(3) 1.1007(2) 0.4946(3) 0.0509(12) Uani 1 1 d . . . . .
O63 O 0.6442(3) 0.9813(3) 0.4208(2) 0.0476(10) Uani 1 1 d . . . . .
O7 O 0.9959(2) 0.7718(2) 0.6304(2) 0.0369(8) Uani 1 1 d . . . . .
H7 H 1.006039 0.744751 0.595352 0.055 Uiso 1 1 calc R U . . .
C70 C 0.8894(4) 0.8976(3) 0.6458(3) 0.0410(13) Uani 1 1 d . . . . .
H70A H 0.863119 0.933071 0.678393 0.049 Uiso 1 1 calc R U . . .
H70B H 0.955960 0.907673 0.658596 0.049 Uiso 1 1 calc R U . . .
C71 C 0.9058(3) 0.7526(3) 0.6377(2) 0.0294(9) Uani 1 1 d . . . . .
C72 C 0.8702(3) 0.6742(3) 0.6366(2) 0.0291(9) Uani 1 1 d . . . . .
C73 C 0.7806(3) 0.6554(3) 0.6482(2) 0.0319(10) Uani 1 1 d . . . . .
H73 H 0.755072 0.602147 0.647727 0.038 Uiso 1 1 calc R U . . .
C74 C 0.7286(3) 0.7151(4) 0.6604(3) 0.0342(11) Uani 1 1 d . . . . .
C75 C 0.7643(4) 0.7925(3) 0.6597(3) 0.0353(11) Uani 1 1 d . . . . .
H75 H 0.727743 0.832327 0.667300 0.042 Uiso 1 1 calc R U . . .
C76 C 0.8528(4) 0.8127(3) 0.6479(2) 0.0327(10) Uani 1 1 d . . . . .
S7 S 0.61617(10) 0.69144(12) 0.67853(8) 0.0476(4) Uani 1 1 d . . . . .
O71 O 0.5809(4) 0.6082(4) 0.6463(4) 0.082(2) Uani 1 1 d . . . . .
O72 O 0.6226(3) 0.6888(4) 0.7467(3) 0.0669(15) Uani 1 1 d . . . . .
O73 O 0.5648(3) 0.7442(3) 0.6553(3) 0.0652(15) Uani 1 1 d . . . . .
O8 O 1.0148(3) 0.6728(2) 0.5218(2) 0.0373(8) Uani 1 1 d . . . . .
H8 H 1.017934 0.696283 0.490524 0.056 Uiso 1 1 calc R U . . .
C80 C 0.9258(3) 0.6088(3) 0.6205(3) 0.0306(9) Uani 1 1 d . . . . .
H80A H 0.990949 0.631134 0.633817 0.037 Uiso 1 1 calc R U . . .
H80B H 0.909427 0.567873 0.646114 0.037 Uiso 1 1 calc R U . . .
C81 C 0.9549(3) 0.6036(2) 0.5024(3) 0.0268(9) Uani 1 1 d . . . . .
C82 C 0.9427(3) 0.5675(2) 0.4364(2) 0.0252(8) Uani 1 1 d . . . . .
C83 C 0.8849(3) 0.4948(3) 0.4163(3) 0.0278(9) Uani 1 1 d . . . . .
H83 H 0.875073 0.468830 0.371664 0.033 Uiso 1 1 calc R U . . .
C84 C 0.8417(3) 0.4607(3) 0.4620(3) 0.0330(10) Uani 1 1 d . . . . .
C85 C 0.8538(3) 0.4973(3) 0.5273(3) 0.0305(10) Uani 1 1 d . . . . .
H85 H 0.823203 0.472758 0.557494 0.037 Uiso 1 1 calc R U . . .
C86 C 0.9109(3) 0.5703(3) 0.5486(3) 0.0275(9) Uani 1 1 d . . . . .
S8 S 0.77212(12) 0.36768(9) 0.43800(10) 0.0553(4) Uani 1 1 d . . . . .
O81 O 0.6877(12) 0.3700(10) 0.4165(9) 0.056(4) Uani 0.57(3) 1 d . . P F 1
O82 O 0.8228(7) 0.3214(4) 0.3934(7) 0.042(3) Uani 0.57(3) 1 d . . P F 1
O83 O 0.7847(10) 0.3329(8) 0.5035(8) 0.040(3) Uani 0.57(3) 1 d . . P F 1
O84 O 0.6723(14) 0.3908(15) 0.4274(10) 0.049(5) Uani 0.43(3) 1 d . . P F 2
O85 O 0.7868(16) 0.3330(10) 0.3660(7) 0.069(6) Uani 0.43(3) 1 d . . P F 2
O86 O 0.7768(11) 0.3230(9) 0.4790(9) 0.028(3) Uani 0.43(3) 1 d . . P F 2
O01W O 0.4958(3) 0.7474(3) 0.2188(2) 0.0444(9) Uani 1 1 d . . . . .
O02W O 0.0651(3) 0.9629(3) 0.7710(2) 0.0455(10) Uani 1 1 d . . . . .
O03W O 0.6072(3) 0.5448(3) 0.7942(2) 0.0488(10) Uani 1 1 d . . . . .
O04W O 0.1767(3) 0.8287(3) 0.5869(3) 0.0599(14) Uani 1 1 d . . . . .
O05W O 0.0240(4) 0.6305(5) 0.7759(3) 0.082(2) Uani 1 1 d . . . . .
O06W O 0.6795(5) 0.8469(4) 0.1586(4) 0.0771(18) Uani 1 1 d . . . . .
O07W O 0.4394(6) 0.8924(4) 0.6324(3) 0.092(2) Uani 1 1 d . . . . .
O08W O 0.5873(5) 0.9535(4) 0.9146(3) 0.0786(18) Uani 1 1 d . . . . .
O09W O 0.5832(5) 0.5043(4) 0.5372(4) 0.088(2) Uani 1 1 d . . . . .
O10W O 0.0470(4) 0.8003(5) 0.8121(4) 0.098(2) Uani 1 1 d . U . . .
O20W O 0.1676(5) 0.9628(5) 0.6773(3) 0.107(3) Uani 1 1 d D U . . .
O29W O 0.6690(6) 0.8185(5) 0.8606(5) 0.115(3) Uani 1 1 d . U . . .
O30W O 0.4205(6) 0.5326(6) 0.7558(6) 0.090(3) Uani 0.68 1 d . . P G 1
O38W O 0.3340(4) 1.0308(4) 0.7428(4) 0.0577(17) Uani 0.687(9) 1 d D U P H 1
O39W O 0.2451(9) 0.5392(7) 0.8134(6) 0.055(2) Uani 0.532(14) 1 d . U P I 1
O40W O 0.5115(8) 0.9159(8) 0.0710(6) 0.086(3) Uani 0.575(11) 1 d . U P J 1
O41W O 0.6782(11) 0.9194(9) 0.2880(9) 0.0577(17) Uani 0.313(9) 1 d . U P H 2
O42W O 0.2088(10) 0.5309(8) 0.7861(7) 0.055(2) Uani 0.468(14) 1 d . U P I 2
O43W O 0.5088(11) 0.8396(11) 0.0462(9) 0.086(3) Uani 0.425(11) 1 d . U P J 2
O44W O 0.4547(10) 0.4406(8) 0.7266(7) 0.058(3) Uani 0.365 1 d . U P K 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
Er1 O102 2.285(5) . ?
Er1 O11W 2.298(4) . ?
Er1 O17W 2.303(4) . ?
Er1 O14W 2.325(4) . ?
Er1 O12W 2.352(4) . ?
Er1 O15W 2.394(4) . ?
Er1 O13W 2.395(5) . ?
Er1 O18W 2.396(10) . ?
Er1 O16W 2.420(4) . ?
Er1 O19W 2.60(2) . ?
O11W H11A 0.850(5) . ?
O11W H11B 0.850(5) . ?
O12W H12A 0.849(5) . ?
O12W H12B 0.849(5) . ?
O13W H13A 0.850(5) . ?
O13W H13B 0.850(5) . ?
O14W H14A 0.850(5) . ?
O14W H14B 0.850(5) . ?
O15W H15A 0.850(5) . ?
O15W H15B 0.849(5) . ?
O16W H16A 0.850(5) . ?
O16W H16B 0.850(5) . ?
O17W H17A 0.850(5) . ?
O17W H17B 0.850(5) . ?
C101 O102 1.449(5) . ?
C101 C105 1.534(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
O102 C103 1.439(10) . ?
C103 C104 1.534(5) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 C105 1.537(5) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
Er2 O25W 2.325(9) . ?
Er2 O23W 2.326(11) . ?
Er2 O21W 2.339(7) . ?
Er2 O22W 2.377(9) . ?
Er2 O26W 2.384(7) . ?
Er2 O24W 2.402(10) . ?
Er2 O27W 2.443(7) . ?
Er2 O28W 2.457(13) . ?
Er3 O32W 2.228(11) . ?
Er3 O35W 2.23(2) . ?
Er3 O34W 2.342(9) . ?
Er3 O31W 2.368(11) . ?
Er3 O33W 2.369(10) . ?
Er3 O37W 2.372(17) . ?
Er3 O36W 2.392(10) . ?
O1 C11 1.359(6) . ?
O1 H1 0.8400 . ?
C10 C16 1.508(7) . ?
C10 C42 1.530(7) . ?
C10 H10I 0.9900 . ?
C10 H10J 0.9900 . ?
C11 C12 1.400(7) . ?
C11 C16 1.400(8) . ?
C12 C13 1.391(7) . ?
C12 C20 1.522(7) . ?
C13 C14 1.384(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(7) . ?
C14 S1 1.757(5) . ?
C15 C16 1.391(8) . ?
C15 H15 0.9500 . ?
S1 O12 1.421(6) . ?
S1 O13 1.443(5) . ?
S1 O11 1.487(5) . ?
O2 C21 1.374(5) . ?
O2 H2 0.8400 . ?
C20 C26 1.518(6) . ?
C20 H20D 0.9900 . ?
C20 H20E 0.9900 . ?
C21 C22 1.403(6) . ?
C21 C26 1.410(7) . ?
C22 C23 1.402(6) . ?
C22 C30 1.514(6) . ?
C23 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(6) . ?
C24 S2 1.762(4) . ?
C25 C26 1.388(6) . ?
C25 H25 0.9500 . ?
S2 O21 1.444(4) . ?
S2 O23 1.447(4) . ?
S2 O22 1.464(4) . ?
O3 C31 1.359(5) . ?
O3 H3 0.8400 . ?
C30 C36 1.506(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.396(7) . ?
C31 C32 1.399(7) . ?
C32 C33 1.403(6) . ?
C32 C40 1.516(7) . ?
C33 C34 1.383(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(7) . ?
C34 S3 1.761(4) . ?
C35 C36 1.397(6) . ?
C35 H35 0.9500 . ?
S3 O31 1.449(4) . ?
S3 O33 1.459(4) . ?
S3 O32 1.477(4) . ?
O4 C41 1.355(6) . ?
O4 H4 0.8400 . ?
C40 C46 1.523(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.399(8) . ?
C41 C46 1.404(7) . ?
C42 C43 1.391(7) . ?
C43 C44 1.387(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(8) . ?
C44 S4 1.758(5) . ?
C45 C46 1.386(7) . ?
C45 H45 0.9500 . ?
S4 O43 1.418(6) . ?
S4 O42 1.439(6) . ?
S4 O44 1.466(6) . ?
S4 O41 1.466(6) . ?
S4 O45 1.469(6) . ?
S4 O46 1.484(6) . ?
C1 C2 1.386(8) . ?
C1 C6 1.406(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.373(8) . ?
C2 C200 1.522(7) . ?
C3 C4 1.395(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(8) . ?
C5 H5A 0.9500 . ?
C6 C600 1.514(8) . ?
C200 N201 1.469(6) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
N201 C202 1.325(6) . ?
N201 C205 1.380(6) . ?
C202 N203 1.323(6) . ?
C202 H202 0.9500 . ?
N203 C204 1.369(8) . ?
N203 C206 1.470(7) . ?
C204 C205 1.342(9) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 H20C 0.9800 . ?
C206 H20F 0.9800 . ?
C206 H20G 0.9800 . ?
C600 N601 1.476(7) . ?
C600 H60C 0.9900 . ?
C600 H60D 0.9900 . ?
N601 C602 1.323(7) . ?
N601 C605 1.388(7) . ?
C602 N603 1.324(6) . ?
C602 H602 0.9500 . ?
N603 C604 1.376(7) . ?
N603 C606 1.463(7) . ?
C604 C605 1.348(7) . ?
C604 H604 0.9500 . ?
C605 H605 0.9500 . ?
C606 H60E 0.9800 . ?
C606 H60F 0.9800 . ?
C606 H60G 0.9800 . ?
O5 C51 1.372(6) . ?
O5 H5 0.8400 . ?
C50 C56 1.521(6) . ?
C50 C82 1.524(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.402(6) . ?
C51 C52 1.410(6) . ?
C52 C53 1.374(8) . ?
C52 C60 1.526(7) . ?
C53 C54 1.399(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(7) . ?
C54 S5 1.755(6) . ?
C55 C56 1.380(7) . ?
C55 H55 0.9500 . ?
S5 O51 1.456(5) . ?
S5 O53 1.461(5) . ?
S5 O52 1.463(4) . ?
O6 C61 1.369(6) . ?
O6 H6 0.8400 . ?
C60 C66 1.514(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.394(9) . ?
C61 C62 1.402(8) . ?
C62 C63 1.389(7) . ?
C62 C70 1.505(9) . ?
C63 C64 1.383(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(7) . ?
C64 S6 1.760(5) . ?
C65 C66 1.391(7) . ?
C65 H65 0.9500 . ?
S6 O63 1.438(5) . ?
S6 O62 1.459(4) . ?
S6 O61 1.459(4) . ?
O7 C71 1.378(6) . ?
O7 H7 0.8400 . ?
C70 C76 1.514(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.388(7) . ?
C71 C76 1.408(6) . ?
C72 C73 1.396(7) . ?
C72 C80 1.522(6) . ?
C73 C74 1.395(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.381(8) . ?
C74 S7 1.778(5) . ?
C75 C76 1.384(7) . ?
C75 H75 0.9500 . ?
S7 O73 1.410(5) . ?
S7 O72 1.438(6) . ?
S7 O71 1.478(7) . ?
O8 C81 1.362(6) . ?
O8 H8 0.8400 . ?
C80 C86 1.518(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.394(7) . ?
C81 C86 1.397(6) . ?
C82 C83 1.393(6) . ?
C83 C84 1.390(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(8) . ?
C84 S8 1.752(5) . ?
C85 C86 1.395(7) . ?
C85 H85 0.9500 . ?
S8 O86 1.271(17) . ?
S8 O81 1.313(18) . ?
S8 O82 1.470(8) . ?
S8 O85 1.576(13) . ?
S8 O83 1.611(16) . ?
S8 O84 1.62(2) . ?

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
O102 Er1 O11W 96.2(2) . . ?
O102 Er1 O17W 143.4(2) . . ?
O11W Er1 O17W 89.13(17) . . ?
O102 Er1 O14W 104.5(2) . . ?
O11W Er1 O14W 148.53(17) . . ?
O17W Er1 O14W 88.15(16) . . ?
O102 Er1 O12W 75.6(2) . . ?
O11W Er1 O12W 71.91(16) . . ?
O17W Er1 O12W 71.74(14) . . ?
O14W Er1 O12W 135.93(16) . . ?
O102 Er1 O15W 76.1(2) . . ?
O11W Er1 O15W 79.61(17) . . ?
O17W Er1 O15W 140.25(14) . . ?
O14W Er1 O15W 82.62(16) . . ?
O12W Er1 O15W 136.93(15) . . ?
O102 Er1 O13W 73.4(2) . . ?
O11W Er1 O13W 141.18(16) . . ?
O17W Er1 O13W 79.81(16) . . ?
O14W Er1 O13W 68.77(16) . . ?
O12W Er1 O13W 69.28(15) . . ?
O15W Er1 O13W 130.60(17) . . ?
O11W Er1 O18W 74.2(4) . . ?
O17W Er1 O18W 143.9(3) . . ?
O14W Er1 O18W 122.5(4) . . ?
O12W Er1 O18W 72.6(3) . . ?
O15W Er1 O18W 68.9(3) . . ?
O13W Er1 O18W 93.2(4) . . ?
O102 Er1 O16W 145.5(2) . . ?
O11W Er1 O16W 76.27(16) . . ?
O17W Er1 O16W 70.89(13) . . ?
O14W Er1 O16W 73.22(16) . . ?
O12W Er1 O16W 130.53(14) . . ?
O15W Er1 O16W 69.42(14) . . ?
O13W Er1 O16W 132.17(17) . . ?
O18W Er1 O16W 132.2(3) . . ?
O11W Er1 O19W 131.2(5) . . ?
O17W Er1 O19W 139.7(5) . . ?
O14W Er1 O19W 58.5(5) . . ?
O12W Er1 O19W 115.4(5) . . ?
O15W Er1 O19W 62.8(5) . . ?
O13W Er1 O19W 68.0(5) . . ?
O18W Er1 O19W 64.1(6) . . ?
O16W Er1 O19W 114.0(5) . . ?
Er1 O11W H11A 125.0(11) . . ?
Er1 O11W H11B 125.0(11) . . ?
H11A O11W H11B 109.4(14) . . ?
Er1 O12W H12A 123.2(17) . . ?
Er1 O12W H12B 123.2(17) . . ?
H12A O12W H12B 109.7(14) . . ?
Er1 O13W H13A 125.2(10) . . ?
Er1 O13W H13B 124.9(10) . . ?
H13A O13W H13B 109.6(14) . . ?
Er1 O14W H14A 121(2) . . ?
Er1 O14W H14B 121(2) . . ?
H14A O14W H14B 109.4(14) . . ?
Er1 O15W H15A 125.1(10) . . ?
Er1 O15W H15B 125.2(10) . . ?
H15A O15W H15B 109.5(14) . . ?
Er1 O16W H16A 124.8(12) . . ?
Er1 O16W H16B 124.8(12) . . ?
H16A O16W H16B 109.2(14) . . ?
Er1 O17W H17A 118(3) . . ?
Er1 O17W H17B 118(3) . . ?
H17A O17W H17B 109.4(14) . . ?
O102 C101 C105 106.1(4) . . ?
O102 C101 H10A 110.5 . . ?
C105 C101 H10A 110.5 . . ?
O102 C101 H10B 110.5 . . ?
C105 C101 H10B 110.5 . . ?
H10A C101 H10B 108.7 . . ?
C103 O102 C101 109.4(4) . . ?
C103 O102 Er1 120.6(5) . . ?
C101 O102 Er1 126.5(5) . . ?
O102 C103 C104 105.9(5) . . ?
O102 C103 H10C 110.6 . . ?
C104 C103 H10C 110.6 . . ?
O102 C103 H10D 110.6 . . ?
C104 C103 H10D 110.6 . . ?
H10C C103 H10D 108.7 . . ?
C103 C104 C105 100.6(5) . . ?
C103 C104 H10E 111.7 . . ?
C105 C104 H10E 111.7 . . ?
C103 C104 H10F 111.7 . . ?
C105 C104 H10F 111.7 . . ?
H10E C104 H10F 109.4 . . ?
C101 C105 C104 101.9(5) . . ?
C101 C105 H10G 111.4 . . ?
C104 C105 H10G 111.4 . . ?
C101 C105 H10H 111.4 . . ?
C104 C105 H10H 111.4 . . ?
H10G C105 H10H 109.2 . . ?
O25W Er2 O23W 144.5(4) . . ?
O25W Er2 O21W 88.7(4) . . ?
O23W Er2 O21W 90.7(4) . . ?
O25W Er2 O22W 144.0(4) . . ?
O23W Er2 O22W 69.1(4) . . ?
O21W Er2 O22W 75.8(3) . . ?
O25W Er2 O26W 70.4(3) . . ?
O23W Er2 O26W 144.0(3) . . ?
O21W Er2 O26W 79.3(3) . . ?
O22W Er2 O26W 74.9(3) . . ?
O25W Er2 O24W 74.5(4) . . ?
O23W Er2 O24W 72.0(4) . . ?
O21W Er2 O24W 70.0(3) . . ?
O22W Er2 O24W 127.0(3) . . ?
O26W Er2 O24W 133.3(3) . . ?
O25W Er2 O27W 104.4(3) . . ?
O23W Er2 O27W 96.5(3) . . ?
O21W Er2 O27W 144.4(2) . . ?
O22W Er2 O27W 74.4(3) . . ?
O26W Er2 O27W 74.5(2) . . ?
O24W Er2 O27W 145.2(3) . . ?
O25W Er2 O28W 83.1(4) . . ?
O23W Er2 O28W 74.9(4) . . ?
O21W Er2 O28W 140.0(3) . . ?
O22W Er2 O28W 129.0(4) . . ?
O26W Er2 O28W 132.6(3) . . ?
O24W Er2 O28W 70.1(4) . . ?
O27W Er2 O28W 75.2(3) . . ?
O32W Er3 O35W 67.3(6) . . ?
O32W Er3 O34W 86.6(4) . . ?
O35W Er3 O34W 100.4(6) . . ?
O32W Er3 O31W 135.7(5) . . ?
O35W Er3 O31W 79.6(7) . . ?
O34W Er3 O31W 70.8(4) . . ?
O32W Er3 O33W 68.1(4) . . ?
O35W Er3 O33W 93.1(6) . . ?
O34W Er3 O33W 144.0(4) . . ?
O31W Er3 O33W 144.9(4) . . ?
O32W Er3 O37W 146.4(5) . . ?
O35W Er3 O37W 145.6(6) . . ?
O34W Er3 O37W 91.0(6) . . ?
O31W Er3 O37W 73.7(6) . . ?
O33W Er3 O37W 96.4(6) . . ?
O32W Er3 O36W 75.5(4) . . ?
O35W Er3 O36W 142.7(6) . . ?
O34W Er3 O36W 74.7(4) . . ?
O31W Er3 O36W 129.9(5) . . ?
O33W Er3 O36W 74.4(4) . . ?
O37W Er3 O36W 71.6(5) . . ?
C11 O1 H1 109.5 . . ?
C16 C10 C42 109.8(4) . . ?
C16 C10 H10I 109.7 . . ?
C42 C10 H10I 109.7 . . ?
C16 C10 H10J 109.7 . . ?
C42 C10 H10J 109.7 . . ?
H10I C10 H10J 108.2 . . ?
O1 C11 C12 122.5(5) . . ?
O1 C11 C16 115.9(4) . . ?
C12 C11 C16 121.6(5) . . ?
C13 C12 C11 118.4(5) . . ?
C13 C12 C20 120.7(4) . . ?
C11 C12 C20 120.8(4) . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 S1 120.9(4) . . ?
C15 C14 S1 118.4(4) . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 118.8(5) . . ?
C15 C16 C10 120.8(5) . . ?
C11 C16 C10 120.3(5) . . ?
O12 S1 O13 115.7(4) . . ?
O12 S1 O11 113.9(4) . . ?
O13 S1 O11 105.3(3) . . ?
O12 S1 C14 107.9(3) . . ?
O13 S1 C14 107.3(3) . . ?
O11 S1 C14 106.1(3) . . ?
C21 O2 H2 109.5 . . ?
C26 C20 C12 111.1(4) . . ?
C26 C20 H20D 109.4 . . ?
C12 C20 H20D 109.4 . . ?
C26 C20 H20E 109.4 . . ?
C12 C20 H20E 109.4 . . ?
H20D C20 H20E 108.0 . . ?
O2 C21 C22 122.0(4) . . ?
O2 C21 C26 116.2(4) . . ?
C22 C21 C26 121.7(4) . . ?
C23 C22 C21 118.0(4) . . ?
C23 C22 C30 118.7(4) . . ?
C21 C22 C30 123.3(4) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 S2 120.8(3) . . ?
C25 C24 S2 118.7(4) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 118.5(4) . . ?
C25 C26 C20 119.3(4) . . ?
C21 C26 C20 122.1(4) . . ?
O21 S2 O23 113.8(3) . . ?
O21 S2 O22 112.8(3) . . ?
O23 S2 O22 111.3(3) . . ?
O21 S2 C24 107.4(2) . . ?
O23 S2 C24 104.5(2) . . ?
O22 S2 C24 106.3(2) . . ?
C31 O3 H3 109.5 . . ?
C36 C30 C22 111.4(4) . . ?
C36 C30 H30A 109.3 . . ?
C22 C30 H30A 109.3 . . ?
C36 C30 H30B 109.3 . . ?
C22 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
O3 C31 C36 115.4(4) . . ?
O3 C31 C32 122.9(4) . . ?
C36 C31 C32 121.7(4) . . ?
C31 C32 C33 118.1(4) . . ?
C31 C32 C40 122.5(4) . . ?
C33 C32 C40 119.4(4) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 S3 118.6(4) . . ?
C35 C34 S3 120.5(4) . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 119.0(4) . . ?
C31 C36 C30 120.2(4) . . ?
C35 C36 C30 120.8(4) . . ?
O31 S3 O33 113.3(2) . . ?
O31 S3 O32 113.8(3) . . ?
O33 S3 O32 110.0(2) . . ?
O31 S3 C34 107.0(2) . . ?
O33 S3 C34 106.7(2) . . ?
O32 S3 C34 105.5(2) . . ?
C41 O4 H4 109.5 . . ?
C32 C40 C46 112.9(4) . . ?
C32 C40 H40A 109.0 . . ?
C46 C40 H40A 109.0 . . ?
C32 C40 H40B 109.0 . . ?
C46 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
O4 C41 C42 124.2(4) . . ?
O4 C41 C46 115.1(4) . . ?
C42 C41 C46 120.8(4) . . ?
C43 C42 C41 118.3(5) . . ?
C43 C42 C10 117.4(5) . . ?
C41 C42 C10 124.2(5) . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 S4 118.1(4) . . ?
C45 C44 S4 121.4(4) . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 119.7(5) . . ?
C45 C46 C40 119.6(4) . . ?
C41 C46 C40 120.7(4) . . ?
O43 S4 O42 115.3(4) . . ?
O43 S4 O41 115.0(4) . . ?
O42 S4 O41 111.1(4) . . ?
O44 S4 O45 109.9(4) . . ?
O44 S4 O46 109.2(4) . . ?
O45 S4 O46 108.8(4) . . ?
O43 S4 C44 107.0(3) . . ?
O42 S4 C44 103.3(3) . . ?
O44 S4 C44 108.5(4) . . ?
O41 S4 C44 103.6(3) . . ?
O45 S4 C44 111.8(4) . . ?
O46 S4 C44 108.6(4) . . ?
C2 C1 C6 119.9(5) . . ?
C2 C1 H1A 120.1 . . ?
C6 C1 H1A 120.1 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 C200 120.5(5) . . ?
C1 C2 C200 119.2(5) . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C600 123.4(5) . . ?
C1 C6 C600 117.2(5) . . ?
N201 C200 C2 111.4(4) . . ?
N201 C200 H20A 109.3 . . ?
C2 C200 H20A 109.3 . . ?
N201 C200 H20B 109.3 . . ?
C2 C200 H20B 109.3 . . ?
H20A C200 H20B 108.0 . . ?
C202 N201 C205 108.1(5) . . ?
C202 N201 C200 127.5(4) . . ?
C205 N201 C200 124.4(5) . . ?
N203 C202 N201 109.2(4) . . ?
N203 C202 H202 125.4 . . ?
N201 C202 H202 125.4 . . ?
C202 N203 C204 108.1(5) . . ?
C202 N203 C206 125.1(5) . . ?
C204 N203 C206 126.7(5) . . ?
C205 C204 N203 107.8(5) . . ?
C205 C204 H204 126.1 . . ?
N203 C204 H204 126.1 . . ?
C204 C205 N201 106.8(5) . . ?
C204 C205 H205 126.6 . . ?
N201 C205 H205 126.6 . . ?
N203 C206 H20C 109.5 . . ?
N203 C206 H20F 109.5 . . ?
H20C C206 H20F 109.5 . . ?
N203 C206 H20G 109.5 . . ?
H20C C206 H20G 109.5 . . ?
H20F C206 H20G 109.5 . . ?
N601 C600 C6 112.6(5) . . ?
N601 C600 H60C 109.1 . . ?
C6 C600 H60C 109.1 . . ?
N601 C600 H60D 109.1 . . ?
C6 C600 H60D 109.1 . . ?
H60C C600 H60D 107.8 . . ?
C602 N601 C605 108.8(4) . . ?
C602 N601 C600 125.0(5) . . ?
C605 N601 C600 126.1(5) . . ?
N601 C602 N603 108.9(5) . . ?
N601 C602 H602 125.5 . . ?
N603 C602 H602 125.5 . . ?
C602 N603 C604 108.4(4) . . ?
C602 N603 C606 125.4(5) . . ?
C604 N603 C606 126.3(4) . . ?
C605 C604 N603 107.8(4) . . ?
C605 C604 H604 126.1 . . ?
N603 C604 H604 126.1 . . ?
C604 C605 N601 106.1(5) . . ?
C604 C605 H605 126.9 . . ?
N601 C605 H605 126.9 . . ?
N603 C606 H60E 109.5 . . ?
N603 C606 H60F 109.5 . . ?
H60E C606 H60F 109.5 . . ?
N603 C606 H60G 109.5 . . ?
H60E C606 H60G 109.5 . . ?
H60F C606 H60G 109.5 . . ?
C51 O5 H5 109.5 . . ?
C56 C50 C82 111.9(3) . . ?
C56 C50 H50A 109.2 . . ?
C82 C50 H50A 109.2 . . ?
C56 C50 H50B 109.2 . . ?
C82 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
O5 C51 C56 120.9(4) . . ?
O5 C51 C52 117.5(4) . . ?
C56 C51 C52 121.6(5) . . ?
C53 C52 C51 118.6(5) . . ?
C53 C52 C60 119.6(4) . . ?
C51 C52 C60 121.7(5) . . ?
C52 C53 C54 120.7(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 119.8(5) . . ?
C55 C54 S5 121.6(4) . . ?
C53 C54 S5 118.6(4) . . ?
C56 C55 C54 121.0(5) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C51 118.2(4) . . ?
C55 C56 C50 119.2(4) . . ?
C51 C56 C50 122.5(5) . . ?
O51 S5 O53 112.8(3) . . ?
O51 S5 O52 113.6(3) . . ?
O53 S5 O52 111.0(3) . . ?
O51 S5 C54 106.7(3) . . ?
O53 S5 C54 107.0(3) . . ?
O52 S5 C54 105.1(3) . . ?
C61 O6 H6 109.5 . . ?
C66 C60 C52 110.7(4) . . ?
C66 C60 H60A 109.5 . . ?
C52 C60 H60A 109.5 . . ?
C66 C60 H60B 109.5 . . ?
C52 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
O6 C61 C66 119.6(5) . . ?
O6 C61 C62 117.9(5) . . ?
C66 C61 C62 122.4(5) . . ?
C63 C62 C61 117.8(5) . . ?
C63 C62 C70 120.7(5) . . ?
C61 C62 C70 121.5(5) . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 121.0(5) . . ?
C63 C64 S6 120.8(4) . . ?
C65 C64 S6 118.1(5) . . ?
C64 C65 C66 120.1(6) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 118.1(5) . . ?
C65 C66 C60 119.6(5) . . ?
C61 C66 C60 122.1(4) . . ?
O63 S6 O62 111.6(3) . . ?
O63 S6 O61 113.4(3) . . ?
O62 S6 O61 111.5(2) . . ?
O63 S6 C64 106.2(3) . . ?
O62 S6 C64 106.7(2) . . ?
O61 S6 C64 107.0(2) . . ?
C71 O7 H7 109.5 . . ?
C62 C70 C76 114.2(4) . . ?
C62 C70 H70A 108.7 . . ?
C76 C70 H70A 108.7 . . ?
C62 C70 H70B 108.7 . . ?
C76 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
O7 C71 C72 118.9(4) . . ?
O7 C71 C76 119.6(5) . . ?
C72 C71 C76 121.5(4) . . ?
C71 C72 C73 118.9(4) . . ?
C71 C72 C80 121.2(4) . . ?
C73 C72 C80 119.9(5) . . ?
C74 C73 C72 119.8(5) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C74 C73 120.6(5) . . ?
C75 C74 S7 119.8(4) . . ?
C73 C74 S7 119.5(4) . . ?
C74 C75 C76 120.8(4) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C75 C76 C71 118.3(5) . . ?
C75 C76 C70 119.6(5) . . ?
C71 C76 C70 122.0(5) . . ?
O73 S7 O72 118.6(4) . . ?
O73 S7 O71 112.3(4) . . ?
O72 S7 O71 102.9(4) . . ?
O73 S7 C74 107.8(3) . . ?
O72 S7 C74 107.2(3) . . ?
O71 S7 C74 107.6(3) . . ?
C81 O8 H8 109.5 . . ?
C86 C80 C72 112.8(4) . . ?
C86 C80 H80A 109.0 . . ?
C72 C80 H80A 109.0 . . ?
C86 C80 H80B 109.0 . . ?
C72 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
O8 C81 C82 117.6(4) . . ?
O8 C81 C86 119.6(5) . . ?
C82 C81 C86 122.7(4) . . ?
C83 C82 C81 118.3(4) . . ?
C83 C82 C50 120.8(4) . . ?
C81 C82 C50 120.9(4) . . ?
C84 C83 C82 119.4(5) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C85 C84 C83 121.9(4) . . ?
C85 C84 S8 118.2(4) . . ?
C83 C84 S8 120.0(4) . . ?
C84 C85 C86 119.8(4) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C85 C86 C81 117.9(5) . . ?
C85 C86 C80 119.4(4) . . ?
C81 C86 C80 122.7(4) . . ?
O81 S8 O82 117.1(8) . . ?
O86 S8 O85 117.4(8) . . ?
O81 S8 O83 114.5(10) . . ?
O82 S8 O83 103.6(7) . . ?
O86 S8 O84 111.6(9) . . ?
O85 S8 O84 101.9(10) . . ?
O86 S8 C84 114.9(8) . . ?
O81 S8 C84 114.2(8) . . ?
O82 S8 C84 104.1(4) . . ?
O85 S8 C84 107.1(4) . . ?
O83 S8 C84 101.5(6) . . ?
O84 S8 C84 102.1(9) . . ?

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
C105 C101 O102 C103 7.4(12) . . . . ?
C105 C101 O102 Er1 165.9(7) . . . . ?
C101 O102 C103 C104 18.1(12) . . . . ?
Er1 O102 C103 C104 -141.9(7) . . . . ?
O102 C103 C104 C105 -35.6(10) . . . . ?
O102 C101 C105 C104 -29.4(11) . . . . ?
C103 C104 C105 C101 38.7(10) . . . . ?
O1 C11 C12 C13 179.6(4) . . . . ?
C16 C11 C12 C13 -0.2(6) . . . . ?
O1 C11 C12 C20 -2.6(6) . . . . ?
C16 C11 C12 C20 177.6(4) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C20 C12 C13 C14 -177.6(4) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C12 C13 C14 S1 178.0(3) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
S1 C14 C15 C16 -177.9(3) . . . . ?
C14 C15 C16 C11 -0.5(6) . . . . ?
C14 C15 C16 C10 176.2(4) . . . . ?
O1 C11 C16 C15 -179.4(4) . . . . ?
C12 C11 C16 C15 0.4(7) . . . . ?
O1 C11 C16 C10 3.9(6) . . . . ?
C12 C11 C16 C10 -176.3(4) . . . . ?
C42 C10 C16 C15 -97.3(5) . . . . ?
C42 C10 C16 C11 79.3(6) . . . . ?
C13 C14 S1 O12 132.5(5) . . . . ?
C15 C14 S1 O12 -49.2(5) . . . . ?
C13 C14 S1 O13 -102.1(5) . . . . ?
C15 C14 S1 O13 76.2(5) . . . . ?
C13 C14 S1 O11 10.1(5) . . . . ?
C15 C14 S1 O11 -171.6(4) . . . . ?
C13 C12 C20 C26 99.5(5) . . . . ?
C11 C12 C20 C26 -78.2(5) . . . . ?
O2 C21 C22 C23 178.9(4) . . . . ?
C26 C21 C22 C23 0.7(7) . . . . ?
O2 C21 C22 C30 -3.0(7) . . . . ?
C26 C21 C22 C30 178.9(5) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C30 C22 C23 C24 -178.2(4) . . . . ?
C22 C23 C24 C25 -0.6(8) . . . . ?
C22 C23 C24 S2 177.0(4) . . . . ?
C23 C24 C25 C26 0.5(8) . . . . ?
S2 C24 C25 C26 -177.1(4) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C24 C25 C26 C20 176.6(5) . . . . ?
O2 C21 C26 C25 -179.1(4) . . . . ?
C22 C21 C26 C25 -0.8(7) . . . . ?
O2 C21 C26 C20 4.6(7) . . . . ?
C22 C21 C26 C20 -177.2(5) . . . . ?
C12 C20 C26 C25 -76.7(6) . . . . ?
C12 C20 C26 C21 99.6(5) . . . . ?
C23 C24 S2 O21 -9.4(5) . . . . ?
C25 C24 S2 O21 168.2(4) . . . . ?
C23 C24 S2 O23 -130.7(4) . . . . ?
C25 C24 S2 O23 47.0(5) . . . . ?
C23 C24 S2 O22 111.5(4) . . . . ?
C25 C24 S2 O22 -70.8(5) . . . . ?
C23 C22 C30 C36 74.7(5) . . . . ?
C21 C22 C30 C36 -103.5(5) . . . . ?
O3 C31 C32 C33 179.7(4) . . . . ?
C36 C31 C32 C33 -0.2(7) . . . . ?
O3 C31 C32 C40 -1.6(7) . . . . ?
C36 C31 C32 C40 178.5(4) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C40 C32 C33 C34 -178.6(4) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C32 C33 C34 S3 176.1(4) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
S3 C34 C35 C36 -176.1(3) . . . . ?
O3 C31 C36 C35 -179.8(4) . . . . ?
C32 C31 C36 C35 0.2(7) . . . . ?
O3 C31 C36 C30 3.7(6) . . . . ?
C32 C31 C36 C30 -176.4(4) . . . . ?
C34 C35 C36 C31 0.0(6) . . . . ?
C34 C35 C36 C30 176.5(4) . . . . ?
C22 C30 C36 C31 73.3(5) . . . . ?
C22 C30 C36 C35 -103.2(5) . . . . ?
C33 C34 S3 O31 166.6(4) . . . . ?
C35 C34 S3 O31 -17.4(4) . . . . ?
C33 C34 S3 O33 45.0(4) . . . . ?
C35 C34 S3 O33 -138.9(4) . . . . ?
C33 C34 S3 O32 -71.9(4) . . . . ?
C35 C34 S3 O32 104.1(4) . . . . ?
C31 C32 C40 C46 -72.2(5) . . . . ?
C33 C32 C40 C46 106.5(5) . . . . ?
O4 C41 C42 C43 176.8(4) . . . . ?
C46 C41 C42 C43 -1.3(7) . . . . ?
O4 C41 C42 C10 -5.3(7) . . . . ?
C46 C41 C42 C10 176.6(4) . . . . ?
C16 C10 C42 C43 76.1(6) . . . . ?
C16 C10 C42 C41 -101.8(6) . . . . ?
C41 C42 C43 C44 1.3(7) . . . . ?
C10 C42 C43 C44 -176.7(5) . . . . ?
C42 C43 C44 C45 -0.4(8) . . . . ?
C42 C43 C44 S4 179.6(4) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
S4 C44 C45 C46 179.5(4) . . . . ?
C44 C45 C46 C41 0.6(7) . . . . ?
C44 C45 C46 C40 -179.4(5) . . . . ?
O4 C41 C46 C45 -177.9(4) . . . . ?
C42 C41 C46 C45 0.4(7) . . . . ?
O4 C41 C46 C40 2.0(6) . . . . ?
C42 C41 C46 C40 -179.7(4) . . . . ?
C32 C40 C46 C45 -81.6(6) . . . . ?
C32 C40 C46 C41 98.4(5) . . . . ?
C43 C44 S4 O43 176.0(5) . . . . ?
C45 C44 S4 O43 -4.0(6) . . . . ?
C43 C44 S4 O42 53.8(5) . . . . ?
C45 C44 S4 O42 -126.1(5) . . . . ?
C43 C44 S4 O44 -103.9(5) . . . . ?
C45 C44 S4 O44 76.1(6) . . . . ?
C43 C44 S4 O41 -62.1(5) . . . . ?
C45 C44 S4 O41 117.9(5) . . . . ?
C43 C44 S4 O45 17.5(6) . . . . ?
C45 C44 S4 O45 -162.5(5) . . . . ?
C43 C44 S4 O46 137.5(5) . . . . ?
C45 C44 S4 O46 -42.5(6) . . . . ?
C6 C1 C2 C3 0.5(8) . . . . ?
C6 C1 C2 C200 179.8(5) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C200 C2 C3 C4 -179.2(5) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
C4 C5 C6 C600 -179.3(5) . . . . ?
C2 C1 C6 C5 -0.7(8) . . . . ?
C2 C1 C6 C600 179.0(5) . . . . ?
C3 C2 C200 N201 -80.6(6) . . . . ?
C1 C2 C200 N201 100.1(5) . . . . ?
C2 C200 N201 C202 -7.0(8) . . . . ?
C2 C200 N201 C205 173.0(5) . . . . ?
C205 N201 C202 N203 -0.5(6) . . . . ?
C200 N201 C202 N203 179.5(5) . . . . ?
N201 C202 N203 C204 0.3(6) . . . . ?
N201 C202 N203 C206 -178.7(5) . . . . ?
C202 N203 C204 C205 0.1(7) . . . . ?
C206 N203 C204 C205 179.1(6) . . . . ?
N203 C204 C205 N201 -0.4(8) . . . . ?
C202 N201 C205 C204 0.6(7) . . . . ?
C200 N201 C205 C204 -179.4(6) . . . . ?
C5 C6 C600 N601 -7.0(8) . . . . ?
C1 C6 C600 N601 173.4(5) . . . . ?
C6 C600 N601 C602 87.7(7) . . . . ?
C6 C600 N601 C605 -87.7(7) . . . . ?
C605 N601 C602 N603 -0.4(6) . . . . ?
C600 N601 C602 N603 -176.6(5) . . . . ?
N601 C602 N603 C604 0.2(6) . . . . ?
N601 C602 N603 C606 -178.8(5) . . . . ?
C602 N603 C604 C605 0.1(6) . . . . ?
C606 N603 C604 C605 179.1(5) . . . . ?
N603 C604 C605 N601 -0.4(6) . . . . ?
C602 N601 C605 C604 0.5(6) . . . . ?
C600 N601 C605 C604 176.6(5) . . . . ?
O5 C51 C52 C53 177.6(4) . . . . ?
C56 C51 C52 C53 -1.5(7) . . . . ?
O5 C51 C52 C60 -5.1(7) . . . . ?
C56 C51 C52 C60 175.8(4) . . . . ?
C51 C52 C53 C54 0.8(7) . . . . ?
C60 C52 C53 C54 -176.5(4) . . . . ?
C52 C53 C54 C55 -0.1(7) . . . . ?
C52 C53 C54 S5 179.3(4) . . . . ?
C53 C54 C55 C56 0.0(7) . . . . ?
S5 C54 C55 C56 -179.4(4) . . . . ?
C54 C55 C56 C51 -0.6(7) . . . . ?
C54 C55 C56 C50 178.8(4) . . . . ?
O5 C51 C56 C55 -177.7(4) . . . . ?
C52 C51 C56 C55 1.3(7) . . . . ?
O5 C51 C56 C50 3.0(7) . . . . ?
C52 C51 C56 C50 -178.0(4) . . . . ?
C82 C50 C56 C55 -81.8(5) . . . . ?
C82 C50 C56 C51 97.6(5) . . . . ?
C55 C54 S5 O51 9.2(5) . . . . ?
C53 C54 S5 O51 -170.1(4) . . . . ?
C55 C54 S5 O53 -111.8(4) . . . . ?
C53 C54 S5 O53 68.9(4) . . . . ?
C55 C54 S5 O52 130.2(4) . . . . ?
C53 C54 S5 O52 -49.1(5) . . . . ?
C53 C52 C60 C66 81.0(6) . . . . ?
C51 C52 C60 C66 -96.3(6) . . . . ?
O6 C61 C62 C63 177.8(4) . . . . ?
C66 C61 C62 C63 -0.7(7) . . . . ?
O6 C61 C62 C70 -2.8(7) . . . . ?
C66 C61 C62 C70 178.7(5) . . . . ?
C61 C62 C63 C64 0.5(7) . . . . ?
C70 C62 C63 C64 -178.9(5) . . . . ?
C62 C63 C64 C65 0.1(7) . . . . ?
C62 C63 C64 S6 -177.8(4) . . . . ?
C63 C64 C65 C66 -0.4(7) . . . . ?
S6 C64 C65 C66 177.5(4) . . . . ?
C64 C65 C66 C61 0.2(7) . . . . ?
C64 C65 C66 C60 176.5(4) . . . . ?
O6 C61 C66 C65 -178.1(4) . . . . ?
C62 C61 C66 C65 0.4(7) . . . . ?
O6 C61 C66 C60 5.6(7) . . . . ?
C62 C61 C66 C60 -175.8(4) . . . . ?
C52 C60 C66 C65 -93.8(5) . . . . ?
C52 C60 C66 C61 82.4(6) . . . . ?
C63 C64 S6 O63 -141.9(4) . . . . ?
C65 C64 S6 O63 40.2(5) . . . . ?
C63 C64 S6 O62 98.9(5) . . . . ?
C65 C64 S6 O62 -79.0(5) . . . . ?
C63 C64 S6 O61 -20.5(5) . . . . ?
C65 C64 S6 O61 161.6(4) . . . . ?
C63 C62 C70 C76 94.7(6) . . . . ?
C61 C62 C70 C76 -84.6(6) . . . . ?
O7 C71 C72 C73 175.9(5) . . . . ?
C76 C71 C72 C73 -2.3(8) . . . . ?
O7 C71 C72 C80 -6.4(7) . . . . ?
C76 C71 C72 C80 175.5(5) . . . . ?
C71 C72 C73 C74 0.2(7) . . . . ?
C80 C72 C73 C74 -177.6(5) . . . . ?
C72 C73 C74 C75 1.6(8) . . . . ?
C72 C73 C74 S7 -177.4(4) . . . . ?
C73 C74 C75 C76 -1.2(8) . . . . ?
S7 C74 C75 C76 177.8(4) . . . . ?
C74 C75 C76 C71 -0.9(8) . . . . ?
C74 C75 C76 C70 178.6(5) . . . . ?
O7 C71 C76 C75 -175.5(5) . . . . ?
C72 C71 C76 C75 2.6(8) . . . . ?
O7 C71 C76 C70 5.1(8) . . . . ?
C72 C71 C76 C70 -176.8(5) . . . . ?
C62 C70 C76 C75 -85.9(6) . . . . ?
C62 C70 C76 C71 93.5(6) . . . . ?
C75 C74 S7 O73 31.8(6) . . . . ?
C73 C74 S7 O73 -149.2(5) . . . . ?
C75 C74 S7 O72 -96.9(5) . . . . ?
C73 C74 S7 O72 82.1(5) . . . . ?
C75 C74 S7 O71 153.0(5) . . . . ?
C73 C74 S7 O71 -28.0(6) . . . . ?
C71 C72 C80 C86 -92.7(6) . . . . ?
C73 C72 C80 C86 85.0(6) . . . . ?
O8 C81 C82 C83 177.0(4) . . . . ?
C86 C81 C82 C83 -0.8(6) . . . . ?
O8 C81 C82 C50 -2.3(6) . . . . ?
C86 C81 C82 C50 179.9(4) . . . . ?
C56 C50 C82 C83 102.3(5) . . . . ?
C56 C50 C82 C81 -78.4(5) . . . . ?
C81 C82 C83 C84 -0.1(6) . . . . ?
C50 C82 C83 C84 179.3(4) . . . . ?
C82 C83 C84 C85 0.6(7) . . . . ?
C82 C83 C84 S8 -177.7(3) . . . . ?
C83 C84 C85 C86 -0.3(7) . . . . ?
S8 C84 C85 C86 178.0(3) . . . . ?
C84 C85 C86 C81 -0.6(6) . . . . ?
C84 C85 C86 C80 -178.3(4) . . . . ?
O8 C81 C86 C85 -176.7(4) . . . . ?
C82 C81 C86 C85 1.1(6) . . . . ?
O8 C81 C86 C80 1.0(6) . . . . ?
C82 C81 C86 C80 178.8(4) . . . . ?
C72 C80 C86 C85 -101.2(5) . . . . ?
C72 C80 C86 C81 81.2(5) . . . . ?
C85 C84 S8 O86 -36.1(10) . . . . ?
C83 C84 S8 O86 142.2(9) . . . . ?
C85 C84 S8 O81 94.9(9) . . . . ?
C83 C84 S8 O81 -86.8(9) . . . . ?
C85 C84 S8 O82 -136.2(7) . . . . ?
C83 C84 S8 O82 42.1(8) . . . . ?
C85 C84 S8 O85 -168.4(12) . . . . ?
C83 C84 S8 O85 9.9(12) . . . . ?
C85 C84 S8 O83 -28.9(7) . . . . ?
C83 C84 S8 O83 149.5(7) . . . . ?
C85 C84 S8 O84 84.9(8) . . . . ?
C83 C84 S8 O84 -96.8(8) . . . . ?

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
O1 H1 O2 0.84 1.94 2.773(5) 169.6 . yes
O2 H2 O3 0.84 1.98 2.758(5) 154.4 . yes
O3 H3 O4 0.84 1.85 2.677(5) 169.2 . yes
O4 H4 O1 0.84 2.09 2.883(5) 156.9 . yes
O5 H5 O6 0.84 1.92 2.758(6) 172.6 . yes
O6 H6 O7 0.84 1.89 2.713(6) 166.7 . yes
O7 H7 O8 0.84 1.83 2.665(5) 170.7 . yes
O8 H8 O5 0.84 1.88 2.684(5) 159.5 . yes
O11W H11A O32 0.850(5) 2.086(13) 2.928(7) 171(6) . yes
O11W H11B O01W 0.850(5) 1.812(14) 2.652(6) 169(6) . yes
O12W H12A O33 0.849(5) 1.87(2) 2.694(5) 162(7) . yes
O12W H12B O09W 0.849(5) 1.88(3) 2.688(7) 158(7) 2_666 yes
O13W H13A O73 0.850(5) 1.985(10) 2.810(8) 163.4(14) . yes
O13W H13B O81^a 0.850(5) 2.05(3) 2.873(18) 164(7) 2_666 yes
O13W H13B O84^b 0.850(5) 1.926(19) 2.768(18) 171(2) 2_666 yes
O14W H14A O61 0.850(5) 1.96(3) 2.748(5) 154(7) . yes
O14W H14B O07W 0.850(5) 1.981(13) 2.818(8) 168(3) . yes
O15W H15A O52 0.850(5) 2.021(15) 2.863(6) 171(8) . yes
O15W H15B O63 0.849(5) 2.047(18) 2.881(7) 167(7) . yes
O16W H16A O43^a 0.850(5) 2.032(19) 2.868(8) 167(7) . yes
O16W H16A O46^b 0.850(5) 2.034(13) 2.853(9) 162(2) . yes
O16W H16B O61 0.850(5) 1.944(11) 2.789(5) 172(6) 2_676 yes
O17W H17A O62 0.850(5) 1.856(11) 2.700(5) 172(5) 2_676 yes
O17W H17B O83^a 0.850(5) 1.771(16) 2.612(14) 170(3) 2_666 yes
O17W H17B O86^b 0.850(5) 1.98(3) 2.792(17) 160(5) 2_666 yes

_refine_diff_density_max         4.246
_refine_diff_density_min         -3.638
_refine_diff_density_rms         0.154

####################################################################### 
# 
# 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_170803m
_database_code_depnum_ccdc_archive 'CCDC 1951755'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-29 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(C28 H20 O16 S4), 2(C24 H20 P), C16 H20 N4, Ce H18 O9, Ce0.33, 22(H2 O)'
_chemical_formula_sum            'C120 H162 Ce1.33 N4 O63 P2 S8'
_chemical_formula_weight         3174.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1413(3)
_cell_length_b                   21.5216(4)
_cell_length_c                   25.0716(4)
_cell_angle_alpha                105.589(1)
_cell_angle_beta                 96.342(1)
_cell_angle_gamma                109.239(2)
_cell_volume                     7249.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41144
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      67.162
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0407205
_diffrn_orient_matrix_UB_12      0.0538612
_diffrn_orient_matrix_UB_13      -0.0297121
_diffrn_orient_matrix_UB_21      0.0388440
_diffrn_orient_matrix_UB_22      0.0581810
_diffrn_orient_matrix_UB_23      0.0579596
_diffrn_orient_matrix_UB_31      0.0950269
_diffrn_orient_matrix_UB_32      -0.0119022
_diffrn_orient_matrix_UB_33      0.0056670

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             3299
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    5.315
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36768
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            171641
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.140
_diffrn_reflns_theta_max         67.350
_diffrn_reflns_theta_full        67.350
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             25781
_reflns_number_gt                20437
_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)+(0.1580P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25781
_refine_ls_number_parameters     1985
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2616
_refine_ls_wR_factor_gt          0.2439
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.031
_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
Ce1 Ce 0.69516(3) 0.26817(2) 0.30454(2) 0.05225(15) Uani 1 1 d D . . . .
O01W O 0.5666(4) 0.1717(3) 0.3282(2) 0.0597(13) Uani 1 1 d D . . . .
H01Y H 0.546(4) 0.134(2) 0.300(2) 0.090 Uiso 1 1 d D U . . .
H01Z H 0.521(3) 0.185(3) 0.335(4) 0.090 Uiso 1 1 d D U . . .
O02W O 0.7034(4) 0.1533(3) 0.2576(3) 0.0688(15) Uani 1 1 d D . . . .
H02Y H 0.665(5) 0.1145(6) 0.258(4) 0.103 Uiso 1 1 d D U . . .
H02Z H 0.738(6) 0.1462(11) 0.234(3) 0.103 Uiso 1 1 d D U . . .
O03W O 0.5445(3) 0.2078(3) 0.2245(2) 0.0563(13) Uani 1 1 d D . . . .
H03Y H 0.530(4) 0.224(2) 0.199(2) 0.084 Uiso 1 1 d D U . . .
H03Z H 0.506(4) 0.1660(17) 0.217(3) 0.084 Uiso 1 1 d D U . . .
O04W O 0.6015(4) 0.3190(3) 0.3674(3) 0.0685(15) Uani 1 1 d D . . . .
H04Y H 0.567(4) 0.293(3) 0.383(4) 0.103 Uiso 1 1 d D U . . .
H04Z H 0.569(4) 0.338(4) 0.353(3) 0.103 Uiso 1 1 d D U . . .
O05W O 0.7484(4) 0.2553(3) 0.3974(2) 0.0600(13) Uani 1 1 d D . . . .
H05Y H 0.704(4) 0.228(3) 0.408(2) 0.090 Uiso 1 1 d D U . . .
H05Z H 0.777(6) 0.2934(15) 0.4244(13) 0.090 Uiso 1 1 d D U . . .
O06W O 0.8698(4) 0.2813(3) 0.3169(3) 0.0676(15) Uani 1 1 d D . . . .
H06Y H 0.884(4) 0.246(2) 0.317(4) 0.101 Uiso 1 1 d D U . . .
H06Z H 0.905(4) 0.305(4) 0.300(4) 0.101 Uiso 1 1 d D U . . .
O07W O 0.8000(4) 0.3897(3) 0.3638(3) 0.0643(14) Uani 1 1 d D . . . .
H07Y H 0.759(4) 0.408(4) 0.371(4) 0.096 Uiso 1 1 d D U . . .
H07Z H 0.856(2) 0.420(3) 0.378(4) 0.096 Uiso 1 1 d D U . . .
O08W O 0.6403(3) 0.3557(3) 0.2713(3) 0.0714(16) Uani 1 1 d D . . . .
H08Y H 0.586050 0.359020 0.272000 0.107 Uiso 1 1 d D U . . .
H08Z H 0.675370 0.387370 0.260050 0.107 Uiso 1 1 d D U . . .
O09W O 0.7454(4) 0.2812(3) 0.2149(3) 0.0700(16) Uani 1 1 d D . . . .
H09Y H 0.698(4) 0.280(5) 0.1924(19) 0.105 Uiso 1 1 d D U . . .
H09Z H 0.761(6) 0.247(3) 0.199(2) 0.105 Uiso 1 1 d D U . . .
Ce2 Ce 0.22892(17) 0.03373(9) 0.02149(7) 0.0913(6) Uani 0.3333 1 d . . P . .
O1 O 0.2206(3) -0.1092(2) 0.3618(2) 0.0464(10) Uani 1 1 d . . . . .
H1 H 0.242591 -0.081511 0.395193 0.070 Uiso 1 1 calc R U . . .
C10 C 0.1246(5) -0.1289(4) 0.2473(3) 0.0485(16) Uani 1 1 d . . . . .
H10A H 0.101026 -0.169042 0.261159 0.058 Uiso 1 1 calc R U . . .
H10B H 0.112648 -0.147118 0.205413 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2727(5) -0.0823(3) 0.3264(3) 0.0424(14) Uani 1 1 d . . . . .
C12 C 0.3707(5) -0.0472(3) 0.3486(3) 0.0425(14) Uani 1 1 d . . . . .
C13 C 0.4265(5) -0.0197(3) 0.3137(3) 0.0420(14) Uani 1 1 d . . . . .
H13 H 0.493632 0.004673 0.327776 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3863(4) -0.0273(3) 0.2593(3) 0.0455(15) Uani 1 1 d D . . . .
C15 C 0.2875(5) -0.0640(4) 0.2368(3) 0.0484(15) Uani 1 1 d . . . . .
H15 H 0.260404 -0.069800 0.198928 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2300(5) -0.0917(3) 0.2708(3) 0.0437(14) Uani 1 1 d . . . . .
S1 S 0.45531(12) 0.01086(9) 0.21556(7) 0.0500(4) Uani 1 1 d D . . . .
O11 O 0.5531(5) 0.0464(6) 0.2519(4) 0.054(3) Uani 0.5 1 d D . P A 1
O12 O 0.4499(9) -0.0413(6) 0.1650(4) 0.060(4) Uani 0.5 1 d D . P A 1
O13 O 0.4185(8) 0.0626(5) 0.2060(6) 0.039(3) Uani 0.5 1 d D . P A 1
O14 O 0.5526(5) 0.0155(6) 0.2319(5) 0.053(3) Uani 0.5 1 d D . P A 2
O15 O 0.4118(9) -0.0384(7) 0.1567(4) 0.067(5) Uani 0.5 1 d D . P A 2
O16 O 0.4456(9) 0.0762(4) 0.2209(6) 0.047(4) Uani 0.5 1 d D . P A 2
O2 O 0.2702(3) -0.0309(2) 0.48644(19) 0.0438(10) Uani 1 1 d . . . . .
H2 H 0.213841 -0.034950 0.474688 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4112(5) -0.0367(3) 0.4101(3) 0.0448(15) Uani 1 1 d . . . . .
H20A H 0.374994 -0.077595 0.420451 0.054 Uiso 1 1 calc R U . . .
H20B H 0.479123 -0.032035 0.414817 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3332(4) 0.0283(3) 0.4811(3) 0.0380(13) Uani 1 1 d . . . . .
C22 C 0.3220(4) 0.0906(3) 0.5100(3) 0.0401(13) Uani 1 1 d . . . . .
C23 C 0.3868(5) 0.1532(3) 0.5091(3) 0.0431(14) Uani 1 1 d . . . . .
H23 H 0.380816 0.195698 0.528089 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4602(5) 0.1538(3) 0.4804(3) 0.0441(15) Uani 1 1 d . . . . .
C25 C 0.4676(5) 0.0922(3) 0.4502(3) 0.0436(14) Uani 1 1 d . . . . .
H25 H 0.517525 0.093880 0.430080 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4041(4) 0.0283(3) 0.4487(3) 0.0408(14) Uani 1 1 d . . . . .
S2 S 0.54337(12) 0.23282(9) 0.47837(8) 0.0497(4) Uani 1 1 d . . . . .
O21 O 0.5500(4) 0.2866(3) 0.5290(3) 0.0663(14) Uani 1 1 d . . . . .
O22 O 0.6333(3) 0.2223(3) 0.4757(2) 0.0546(12) Uani 1 1 d . . . . .
O23 O 0.5055(4) 0.2414(3) 0.4255(2) 0.0581(13) Uani 1 1 d . . . . .
O3 O 0.1015(3) -0.0299(2) 0.44742(19) 0.0404(9) Uani 1 1 d . . . . .
H3 H 0.075426 -0.050811 0.412895 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2423(5) 0.0886(4) 0.5422(3) 0.0406(13) Uani 1 1 d . . . . .
H30A H 0.267184 0.129139 0.577398 0.049 Uiso 1 1 calc R U . . .
H30B H 0.224926 0.046058 0.553333 0.049 Uiso 1 1 calc R U . . .
C31 C 0.0888(4) 0.0320(3) 0.4644(3) 0.0361(12) Uani 1 1 d . . . . .
C32 C 0.0057(4) 0.0341(3) 0.4339(2) 0.0365(13) Uani 1 1 d . . . . .
C33 C -0.0135(4) 0.0936(3) 0.4505(3) 0.0372(13) Uani 1 1 d . . . . .
H33 H -0.069133 0.095710 0.430795 0.045 Uiso 1 1 calc R U . . .
C34 C 0.0483(4) 0.1511(3) 0.4962(2) 0.0358(12) Uani 1 1 d . . . . .
C35 C 0.1297(4) 0.1489(3) 0.5247(3) 0.0383(13) Uani 1 1 d . . . . .
H35 H 0.171405 0.188517 0.555375 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1521(4) 0.0893(3) 0.5093(2) 0.0368(13) Uani 1 1 d . . . . .
S3 S 0.01659(11) 0.22481(8) 0.51742(6) 0.0403(3) Uani 1 1 d . . . . .
O31 O 0.0963(3) 0.2775(2) 0.56199(19) 0.0437(10) Uani 1 1 d . . . . .
O32 O 0.0042(4) 0.2447(3) 0.4668(2) 0.0571(13) Uani 1 1 d . . . . .
O33 O -0.0711(3) 0.2019(3) 0.5365(2) 0.0555(12) Uani 1 1 d . . . . .
O4 O 0.0367(3) -0.1225(2) 0.3427(2) 0.0443(10) Uani 1 1 d . . . . .
H4 H 0.091559 -0.124248 0.345324 0.066 Uiso 1 1 calc R U . . .
C40 C -0.0590(4) -0.0277(3) 0.3833(3) 0.0402(13) Uani 1 1 d . . . . .
H40A H -0.122008 -0.023797 0.374991 0.048 Uiso 1 1 calc R U . . .
H40B H -0.069540 -0.071004 0.392867 0.048 Uiso 1 1 calc R U . . .
C41 C 0.0299(4) -0.0783(3) 0.3127(3) 0.0406(14) Uani 1 1 d . . . . .
C42 C 0.0684(4) -0.0815(3) 0.2643(3) 0.0441(15) Uani 1 1 d . . . . .
C43 C 0.0592(4) -0.0392(3) 0.2334(3) 0.0447(15) Uani 1 1 d . . . . .
H43 H 0.083783 -0.041723 0.199966 0.054 Uiso 1 1 calc R U . . .
C44 C 0.0145(4) 0.0073(4) 0.2505(3) 0.0462(15) Uani 1 1 d . . . . .
C45 C -0.0221(4) 0.0109(3) 0.2992(3) 0.0418(14) Uani 1 1 d . . . . .
H45 H -0.051463 0.043486 0.311437 0.050 Uiso 1 1 calc R U . . .
C46 C -0.0162(4) -0.0326(3) 0.3301(3) 0.0409(14) Uani 1 1 d . . . . .
S4 S -0.00023(13) 0.05919(10) 0.20956(8) 0.0541(4) Uani 1 1 d . . . . .
O41 O -0.0036(5) 0.1221(3) 0.2478(3) 0.0676(15) Uani 1 1 d . . . . .
O42 O 0.0814(4) 0.0740(3) 0.1833(3) 0.0661(14) Uani 1 1 d . . . . .
O43 O -0.0896(5) 0.0188(4) 0.1690(3) 0.088(2) Uani 1 1 d . . . . .
O5 O 0.2901(3) 0.5720(3) 0.1633(2) 0.0490(11) Uani 1 1 d . . . . .
H5 H 0.344032 0.576029 0.179921 0.074 Uiso 1 1 calc R U . . .
C50 C 0.1215(5) 0.4778(4) 0.0824(3) 0.0526(17) Uani 1 1 d . . . . .
H50A H 0.052541 0.460467 0.064584 0.063 Uiso 1 1 calc R U . . .
H50B H 0.153541 0.523402 0.077357 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2204(5) 0.5326(3) 0.1834(3) 0.0440(14) Uani 1 1 d . . . . .
C52 C 0.2333(4) 0.5377(3) 0.2408(3) 0.0398(13) Uani 1 1 d . . . . .
C53 C 0.1617(5) 0.4937(4) 0.2585(3) 0.0451(15) Uani 1 1 d . . . . .
H53 H 0.170911 0.495230 0.297038 0.054 Uiso 1 1 calc R U . . .
C54 C 0.0773(4) 0.4478(3) 0.2208(3) 0.0474(15) Uani 1 1 d D . . . .
C55 C 0.0621(5) 0.4449(4) 0.1642(3) 0.0463(15) Uani 1 1 d . . . . .
H55 H 0.002989 0.414196 0.138728 0.056 Uiso 1 1 calc R U . . .
C56 C 0.1334(5) 0.4867(4) 0.1452(3) 0.0457(15) Uani 1 1 d . . . . .
S5 S -0.01470(13) 0.39384(12) 0.24384(8) 0.0629(5) Uani 1 1 d D . . . .
O51 O -0.0858(6) 0.3473(5) 0.1943(4) 0.068(3) Uani 0.5 1 d D . P B 1
O52 O 0.0224(9) 0.3653(7) 0.2801(5) 0.072(5) Uani 0.5 1 d D . P B 1
O53 O -0.0533(7) 0.4462(5) 0.2758(5) 0.084(5) Uani 0.5 1 d D . P B 1
O54 O 0.0270(9) 0.3944(6) 0.2989(3) 0.053(3) Uani 0.5 1 d D . P B 2
O55 O -0.0985(6) 0.4053(7) 0.2391(5) 0.075(4) Uani 0.5 1 d D . P B 2
O56 O -0.0323(8) 0.3199(4) 0.2036(4) 0.073(3) Uani 0.5 1 d D . P B 2
O6 O 0.4571(3) 0.5914(2) 0.20715(19) 0.0433(10) Uani 1 1 d . . . . .
H6 H 0.475339 0.574239 0.178242 0.065 Uiso 1 1 calc R U . . .
C60 C 0.3278(5) 0.5864(3) 0.2821(3) 0.0425(14) Uani 1 1 d . . . . .
H60A H 0.353623 0.629179 0.271786 0.051 Uiso 1 1 calc R U . . .
H60B H 0.316348 0.599989 0.320911 0.051 Uiso 1 1 calc R U . . .
C61 C 0.4632(4) 0.5579(3) 0.2442(3) 0.0384(13) Uani 1 1 d . . . . .
C62 C 0.5337(4) 0.5282(3) 0.2467(3) 0.0411(14) Uani 1 1 d . . . . .
C63 C 0.5327(4) 0.4876(3) 0.2810(3) 0.0407(13) Uani 1 1 d . . . . .
H63 H 0.579430 0.467152 0.282438 0.049 Uiso 1 1 calc R U . . .
C64 C 0.4634(4) 0.4761(3) 0.3138(3) 0.0404(13) Uani 1 1 d . . . . .
C65 C 0.4001(5) 0.5103(3) 0.3153(3) 0.0403(13) Uani 1 1 d . . . . .
H65 H 0.356197 0.505261 0.339615 0.048 Uiso 1 1 calc R U . . .
C66 C 0.4003(4) 0.5521(3) 0.2813(3) 0.0379(13) Uani 1 1 d . . . . .
S6 S 0.45773(11) 0.41736(8) 0.35159(7) 0.0440(4) Uani 1 1 d . . . . .
O61 O 0.3641(3) 0.3991(3) 0.3656(2) 0.0540(12) Uani 1 1 d . . . . .
O62 O 0.4709(4) 0.3585(2) 0.3132(2) 0.0514(11) Uani 1 1 d . . . . .
O63 O 0.5347(4) 0.4514(3) 0.4010(2) 0.0558(12) Uani 1 1 d . . . . .
O7 O 0.4944(4) 0.5389(3) 0.1097(2) 0.0518(11) Uani 1 1 d . . . . .
H7 H 0.437415 0.529892 0.094322 0.078 Uiso 1 1 calc R U . . .
C70 C 0.6042(5) 0.5334(4) 0.2079(3) 0.0438(14) Uani 1 1 d . . . . .
H70A H 0.619372 0.577970 0.199954 0.053 Uiso 1 1 calc R U . . .
H70B H 0.664557 0.532629 0.226927 0.053 Uiso 1 1 calc R U . . .
C71 C 0.5072(5) 0.4790(4) 0.1067(3) 0.0429(14) Uani 1 1 d . . . . .
C72 C 0.4646(5) 0.4220(4) 0.0567(3) 0.0480(16) Uani 1 1 d . . . . .
C73 C 0.4768(5) 0.3603(4) 0.0541(3) 0.0461(15) Uani 1 1 d . . . . .
H73 H 0.448809 0.321498 0.020292 0.055 Uiso 1 1 calc R U . . .
C74 C 0.5296(5) 0.3541(4) 0.1002(3) 0.0433(14) Uani 1 1 d . . . . .
C75 C 0.5719(5) 0.4106(4) 0.1488(3) 0.0435(14) Uani 1 1 d . . . . .
H75 H 0.608461 0.406534 0.180110 0.052 Uiso 1 1 calc R U . . .
C76 C 0.5623(4) 0.4735(4) 0.1529(3) 0.0418(14) Uani 1 1 d . . . . .
S7 S 0.53477(12) 0.27290(9) 0.09962(7) 0.0468(4) Uani 1 1 d . . . . .
O71 O 0.4993(4) 0.2271(3) 0.0416(2) 0.0623(13) Uani 1 1 d . . . . .
O72 O 0.6335(4) 0.2852(3) 0.1216(2) 0.0556(12) Uani 1 1 d . . . . .
O73 O 0.4735(4) 0.2489(3) 0.1370(2) 0.0516(11) Uani 1 1 d . . . . .
O8 O 0.3049(3) 0.5183(3) 0.0510(2) 0.0524(11) Uani 1 1 d . . . . .
H8 H 0.305896 0.540731 0.084257 0.079 Uiso 1 1 calc R U . . .
C80 C 0.3977(5) 0.4259(5) 0.0087(3) 0.0525(17) Uani 1 1 d . . . . .
H80A H 0.417563 0.474468 0.008341 0.063 Uiso 1 1 calc R U . . .
H80B H 0.401333 0.396421 -0.028230 0.063 Uiso 1 1 calc R U . . .
C81 C 0.2555(5) 0.4495(4) 0.0408(3) 0.0447(15) Uani 1 1 d . . . . .
C82 C 0.1646(5) 0.4270(4) 0.0537(3) 0.0482(16) Uani 1 1 d . . . . .
C83 C 0.1158(5) 0.3563(4) 0.0427(3) 0.0524(17) Uani 1 1 d . . . . .
H83 H 0.054666 0.340358 0.051586 0.063 Uiso 1 1 calc R U . . .
C84 C 0.1548(5) 0.3094(4) 0.0193(3) 0.0563(18) Uani 1 1 d D . . . .
C85 C 0.2443(6) 0.3313(4) 0.0056(3) 0.0547(18) Uani 1 1 d . . . . .
H85 H 0.269840 0.297971 -0.011446 0.066 Uiso 1 1 calc R U . . .
C86 C 0.2958(5) 0.4011(4) 0.0169(3) 0.0472(16) Uani 1 1 d . . . . .
S8 S 0.09514(19) 0.22098(13) 0.01075(12) 0.0818(7) Uani 1 1 d D . . . .
O81 O 0.0808(9) 0.1796(5) -0.0442(4) 0.193(5) Uani 1 1 d D U . . .
O82 O 0.1471(7) 0.2070(6) 0.0542(4) 0.152(4) Uani 1 1 d D U . . .
O83 O 0.0010(6) 0.2161(6) 0.0262(5) 0.174(5) Uani 1 1 d D U . . .
P1 P 0.56923(11) -0.17597(8) 0.27004(7) 0.0373(3) Uani 1 1 d . . . . .
C111 C 0.4633(4) -0.1982(3) 0.2979(3) 0.0400(13) Uani 1 1 d . . . . .
C112 C 0.3747(5) -0.2139(3) 0.2634(3) 0.0422(14) Uani 1 1 d . . . . .
H112 H 0.370464 -0.212823 0.225592 0.051 Uiso 1 1 calc R U . . .
C113 C 0.2924(5) -0.2314(3) 0.2854(3) 0.0471(15) Uani 1 1 d . . . . .
H113 H 0.231827 -0.242126 0.262248 0.057 Uiso 1 1 calc R U . . .
C114 C 0.2975(5) -0.2334(3) 0.3394(3) 0.0473(16) Uani 1 1 d . . . . .
H114 H 0.240602 -0.245663 0.353456 0.057 Uiso 1 1 calc R U . . .
C115 C 0.3849(5) -0.2177(4) 0.3739(3) 0.0492(16) Uani 1 1 d . . . . .
H115 H 0.388287 -0.218890 0.411697 0.059 Uiso 1 1 calc R U . . .
C116 C 0.4682(5) -0.2000(3) 0.3530(3) 0.0429(14) Uani 1 1 d . . . . .
H116 H 0.528386 -0.189273 0.376602 0.051 Uiso 1 1 calc R U . . .
C121 C 0.6376(4) -0.0835(3) 0.2968(3) 0.0408(14) Uani 1 1 d . . . . .
C122 C 0.6371(5) -0.0452(3) 0.3511(3) 0.0434(14) Uani 1 1 d . . . . .
H122 H 0.598969 -0.067622 0.373129 0.052 Uiso 1 1 calc R U . . .
C123 C 0.6917(5) 0.0251(4) 0.3730(3) 0.0465(15) Uani 1 1 d . . . . .
H123 H 0.690858 0.050966 0.410093 0.056 Uiso 1 1 calc R U . . .
C124 C 0.7479(5) 0.0581(4) 0.3411(3) 0.0505(16) Uani 1 1 d . . . . .
H124 H 0.784560 0.106667 0.355872 0.061 Uiso 1 1 calc R U . . .
C125 C 0.7502(5) 0.0199(4) 0.2877(3) 0.0483(16) Uani 1 1 d . . . . .
H125 H 0.789584 0.042531 0.266275 0.058 Uiso 1 1 calc R U . . .
C126 C 0.6959(5) -0.0510(4) 0.2647(3) 0.0468(15) Uani 1 1 d . . . . .
H126 H 0.698286 -0.076886 0.228051 0.056 Uiso 1 1 calc R U . . .
C131 C 0.6444(4) -0.2181(3) 0.2921(3) 0.0379(13) Uani 1 1 d . . . . .
C132 C 0.6083(5) -0.2770(3) 0.3082(3) 0.0432(14) Uani 1 1 d . . . . .
H132 H 0.541976 -0.296553 0.307734 0.052 Uiso 1 1 calc R U . . .
C133 C 0.6698(5) -0.3068(4) 0.3248(3) 0.0469(15) Uani 1 1 d . . . . .
H133 H 0.645671 -0.346263 0.336845 0.056 Uiso 1 1 calc R U . . .
C134 C 0.7658(5) -0.2801(3) 0.3242(3) 0.0449(15) Uani 1 1 d . . . . .
H134 H 0.807212 -0.301599 0.335062 0.054 Uiso 1 1 calc R U . . .
C135 C 0.8014(5) -0.2223(3) 0.3080(3) 0.0466(15) Uani 1 1 d . . . . .
H135 H 0.867593 -0.203931 0.307742 0.056 Uiso 1 1 calc R U . . .
C136 C 0.7419(4) -0.1907(3) 0.2919(3) 0.0410(14) Uani 1 1 d . . . . .
H136 H 0.766967 -0.150557 0.280838 0.049 Uiso 1 1 calc R U . . .
C141 C 0.5324(4) -0.2069(3) 0.1937(3) 0.0386(13) Uani 1 1 d . . . . .
C142 C 0.5135(4) -0.2765(4) 0.1658(3) 0.0418(14) Uani 1 1 d . . . . .
H142 H 0.525030 -0.305364 0.186345 0.050 Uiso 1 1 calc R U . . .
C143 C 0.4772(5) -0.3036(4) 0.1072(3) 0.0448(15) Uani 1 1 d . . . . .
H143 H 0.463721 -0.351175 0.087526 0.054 Uiso 1 1 calc R U . . .
C144 C 0.4612(5) -0.2614(4) 0.0781(3) 0.0487(16) Uani 1 1 d . . . . .
H144 H 0.437931 -0.279686 0.038144 0.058 Uiso 1 1 calc R U . . .
C145 C 0.4785(5) -0.1931(4) 0.1062(3) 0.0552(18) Uani 1 1 d . . . . .
H145 H 0.466081 -0.164718 0.085453 0.066 Uiso 1 1 calc R U . . .
C146 C 0.5138(5) -0.1646(4) 0.1644(3) 0.0486(16) Uani 1 1 d . . . . .
H146 H 0.525014 -0.117347 0.183808 0.058 Uiso 1 1 calc R U . . .
P2 P 0.95378(11) 0.63432(8) 0.15568(6) 0.0375(3) Uani 1 1 d . . . . .
C211 C 0.8947(5) 0.5420(3) 0.1197(3) 0.0411(14) Uani 1 1 d . . . . .
C212 C 0.8982(5) 0.5144(4) 0.0633(3) 0.0454(15) Uani 1 1 d . . . . .
H212 H 0.932729 0.543902 0.044237 0.054 Uiso 1 1 calc R U . . .
C213 C 0.8518(6) 0.4450(4) 0.0356(3) 0.0536(17) Uani 1 1 d . . . . .
H213 H 0.853267 0.426258 -0.003044 0.064 Uiso 1 1 calc R U . . .
C214 C 0.8017(5) 0.4007(4) 0.0634(3) 0.0500(16) Uani 1 1 d . . . . .
H214 H 0.770518 0.352133 0.044035 0.060 Uiso 1 1 calc R U . . .
C215 C 0.7983(5) 0.4283(4) 0.1190(3) 0.0512(17) Uani 1 1 d . . . . .
H215 H 0.764219 0.398579 0.138009 0.061 Uiso 1 1 calc R U . . .
C216 C 0.8442(5) 0.4991(3) 0.1478(3) 0.0451(15) Uani 1 1 d . . . . .
H216 H 0.841080 0.518070 0.186057 0.054 Uiso 1 1 calc R U . . .
C221 C 0.9922(4) 0.6484(3) 0.2296(3) 0.0391(13) Uani 1 1 d . . . . .
C222 C 1.0321(5) 0.6056(4) 0.2475(3) 0.0466(15) Uani 1 1 d . . . . .
H222 H 1.039433 0.568151 0.220544 0.056 Uiso 1 1 calc R U . . .
C223 C 1.0611(5) 0.6184(4) 0.3052(3) 0.0469(15) Uani 1 1 d . . . . .
H223 H 1.088388 0.589434 0.317680 0.056 Uiso 1 1 calc R U . . .
C224 C 1.0506(5) 0.6731(3) 0.3450(3) 0.0431(14) Uani 1 1 d . . . . .
H224 H 1.070245 0.681270 0.384366 0.052 Uiso 1 1 calc R U . . .
C225 C 1.0118(5) 0.7150(3) 0.3271(3) 0.0436(14) Uani 1 1 d . . . . .
H225 H 1.004859 0.752323 0.354484 0.052 Uiso 1 1 calc R U . . .
C226 C 0.9825(5) 0.7041(3) 0.2703(3) 0.0401(13) Uani 1 1 d . . . . .
H226 H 0.955956 0.733889 0.258506 0.048 Uiso 1 1 calc R U . . .
C231 C 1.0556(4) 0.6682(3) 0.1264(3) 0.0399(13) Uani 1 1 d . . . . .
C232 C 1.1426(4) 0.6640(3) 0.1454(3) 0.0415(14) Uani 1 1 d . . . . .
H232 H 1.148987 0.644960 0.174978 0.050 Uiso 1 1 calc R U . . .
C233 C 1.2199(5) 0.6875(4) 0.1214(3) 0.0455(15) Uani 1 1 d . . . . .
H233 H 1.278490 0.682942 0.133554 0.055 Uiso 1 1 calc R U . . .
C234 C 1.2119(5) 0.7175(4) 0.0797(3) 0.0510(16) Uani 1 1 d . . . . .
H234 H 1.266056 0.736402 0.064963 0.061 Uiso 1 1 calc R U . . .
C235 C 1.1241(5) 0.7200(4) 0.0594(3) 0.0553(18) Uani 1 1 d . . . . .
H235 H 1.117536 0.738390 0.029378 0.066 Uiso 1 1 calc R U . . .
C236 C 1.0465(5) 0.6958(4) 0.0828(3) 0.0497(16) Uani 1 1 d . . . . .
H236 H 0.986913 0.697981 0.069157 0.060 Uiso 1 1 calc R U . . .
C241 C 0.8723(4) 0.6773(3) 0.1477(3) 0.0389(13) Uani 1 1 d . . . . .
C242 C 0.9061(5) 0.7479(3) 0.1539(3) 0.0454(15) Uani 1 1 d . . . . .
H242 H 0.972960 0.772866 0.159548 0.055 Uiso 1 1 calc R U . . .
C243 C 0.8438(5) 0.7821(4) 0.1518(3) 0.0486(16) Uani 1 1 d . . . . .
H243 H 0.867504 0.830312 0.156169 0.058 Uiso 1 1 calc R U . . .
C244 C 0.7471(5) 0.7459(4) 0.1435(3) 0.0435(14) Uani 1 1 d . . . . .
H244 H 0.703911 0.769116 0.141652 0.052 Uiso 1 1 calc R U . . .
C245 C 0.7122(5) 0.6759(4) 0.1377(3) 0.0422(14) Uani 1 1 d . . . . .
H245 H 0.645281 0.651495 0.132653 0.051 Uiso 1 1 calc R U . . .
C246 C 0.7747(4) 0.6409(3) 0.1394(3) 0.0396(13) Uani 1 1 d . . . . .
H246 H 0.750696 0.592681 0.134833 0.048 Uiso 1 1 calc R U . . .
C1 C 0.2804(5) 0.1772(3) 0.2890(3) 0.0462(15) Uani 1 1 d . . . . .
C2 C 0.2611(5) 0.2244(3) 0.3308(3) 0.0477(16) Uani 1 1 d . . . . .
H2A H 0.263928 0.267331 0.326231 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2377(5) 0.2105(4) 0.3791(3) 0.0485(16) Uani 1 1 d . . . . .
C4 C 0.2344(5) 0.1484(4) 0.3868(3) 0.0545(18) Uani 1 1 d . . . . .
H4A H 0.217726 0.138351 0.419808 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2558(6) 0.1012(4) 0.3457(4) 0.061(2) Uani 1 1 d . . . . .
H5A H 0.255837 0.059226 0.351292 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2773(5) 0.1146(4) 0.2964(3) 0.0555(18) Uani 1 1 d . . . . .
H6A H 0.289752 0.081334 0.267894 0.067 Uiso 1 1 calc R U . . .
C100 C 0.3069(6) 0.1903(4) 0.2359(4) 0.0591(19) Uani 1 1 d . . . . .
H10C H 0.377646 0.208603 0.241659 0.071 Uiso 1 1 calc R U . . .
H10D H 0.281258 0.145532 0.204448 0.071 Uiso 1 1 calc R U . . .
N101 N 0.2705(4) 0.2401(3) 0.2193(3) 0.0492(13) Uani 1 1 d . . . . .
C102 C 0.3227(5) 0.2906(4) 0.2018(3) 0.0453(15) Uani 1 1 d . . . . .
H102 H 0.387895 0.301020 0.199498 0.054 Uiso 1 1 calc R U . . .
N103 N 0.2691(4) 0.3239(3) 0.1880(2) 0.0449(12) Uani 1 1 d . . . . .
C104 C 0.1791(5) 0.2941(4) 0.1980(3) 0.0546(17) Uani 1 1 d . . . . .
H104 H 0.126325 0.307927 0.191889 0.065 Uiso 1 1 calc R U . . .
C105 C 0.1799(5) 0.2426(4) 0.2176(3) 0.0561(18) Uani 1 1 d . . . . .
H105 H 0.128128 0.213111 0.228346 0.067 Uiso 1 1 calc R U . . .
C106 C 0.3006(6) 0.3814(4) 0.1656(3) 0.0535(17) Uani 1 1 d . . . . .
H10E H 0.296609 0.422999 0.191591 0.080 Uiso 1 1 calc R U . . .
H10F H 0.259392 0.369067 0.128352 0.080 Uiso 1 1 calc R U . . .
H10G H 0.367071 0.390897 0.161707 0.080 Uiso 1 1 calc R U . . .
C300 C 0.2148(5) 0.2629(5) 0.4238(3) 0.060(2) Uani 1 1 d . . . . .
H30C H 0.188154 0.289990 0.405178 0.071 Uiso 1 1 calc R U . . .
H30D H 0.164921 0.237463 0.440949 0.071 Uiso 1 1 calc R U . . .
N301 N 0.2996(4) 0.3116(3) 0.4694(3) 0.0492(13) Uani 1 1 d . . . . .
C302 C 0.3880(5) 0.3392(4) 0.4637(3) 0.0528(17) Uani 1 1 d . . . . .
H302 H 0.409656 0.328042 0.429551 0.063 Uiso 1 1 calc R U . . .
N303 N 0.4418(5) 0.3845(3) 0.5125(3) 0.0516(14) Uani 1 1 d . . . . .
C304 C 0.3875(8) 0.3831(5) 0.5522(4) 0.087(3) Uani 1 1 d . . . . .
H304 H 0.409016 0.409111 0.591453 0.104 Uiso 1 1 calc R U . . .
C305 C 0.2990(7) 0.3391(5) 0.5261(4) 0.081(3) Uani 1 1 d . . . . .
H305 H 0.245275 0.328345 0.543120 0.098 Uiso 1 1 calc R U . . .
C306 C 0.5442(5) 0.4260(4) 0.5237(3) 0.0514(16) Uani 1 1 d . . . . .
H30E H 0.554884 0.475568 0.538544 0.077 Uiso 1 1 calc R U . . .
H30F H 0.566970 0.416822 0.488410 0.077 Uiso 1 1 calc R U . . .
H30G H 0.579361 0.413589 0.551712 0.077 Uiso 1 1 calc R U . . .
O10W O 0.0888(4) 0.0487(4) 0.0209(4) 0.124(3) Uani 1 1 d D U . . .
O11W O 0.2785(8) 0.1572(6) 0.0809(5) 0.139(4) Uani 1 1 d . . . . .
O12W O 0.3724(12) 0.0645(11) 0.0941(7) 0.155(7) Uani 0.6667 1 d . . P . .
O13W O 0.1766(15) 0.0114(9) 0.1090(8) 0.121(6) Uani 0.5 1 d . U P . .
O14W O 0.3837(17) 0.0900(10) -0.0075(8) 0.137(7) Uani 0.5 1 d . U P . .
O15W O 0.6311(3) 0.0472(2) 0.02808(15) 0.0409(10) Uani 1 1 d D . . . .
O16W O 0.7811(4) 0.4790(3) 0.2733(2) 0.0528(11) Uani 1 1 d . . . . .
O17W O 0.9455(4) 0.1932(3) 0.3464(2) 0.0593(13) Uani 1 1 d . . . . .
O18W O 0.2677(3) -0.1553(3) 0.4735(2) 0.0528(12) Uani 1 1 d . . . . .
O19W O 0.7356(4) 0.4872(3) 0.4277(3) 0.0653(14) Uani 1 1 d . . . . .
O20W O 0.1798(5) 0.3869(4) 0.3673(3) 0.0840(19) Uani 1 1 d . . . . .
O21W O 0.7841(6) 0.5003(4) 0.5376(3) 0.102(2) Uani 1 1 d . . . . .
O22W O 0.7325(7) -0.0854(5) 0.1368(4) 0.128(3) Uani 1 1 d . U . . .
O23W O 0.1256(8) -0.1140(7) 0.1074(4) 0.151(4) Uani 1 1 d . . . . .
O24W O 0.9465(9) 0.4194(6) 0.5678(5) 0.068(3) Uani 0.5 1 d . . P C 1
O25W O 0.9966(9) 0.4403(6) 0.4015(6) 0.075(3) Uani 0.5 1 d . . P D 1
O26W O 0.6129(10) -0.0180(7) 0.1192(6) 0.086(4) Uani 0.5 1 d . . P . .
O27W O 0.7068(11) 0.2176(7) 0.0217(6) 0.097(5) Uani 0.5 1 d . . P . .
O28W O 0.6784(12) -0.1855(9) 0.0410(8) 0.109(5) Uani 0.5 1 d . U P . .
O29W O 1.0041(15) 0.4517(10) 0.4547(11) 0.128(6) Uani 0.5 1 d . U P E 2
O30W O 0.8610(6) 0.5790(4) 0.3868(4) 0.0563(18) Uani 0.628(9) 1 d . . P F 1
O31W O 0.9325(10) 0.3443(7) 0.4571(6) 0.056(3) Uani 0.5 1 d . . P G 1
O32W O 0.7532(11) 0.3970(8) 0.5848(6) 0.075(4) Uani 0.5 1 d . . P H 1
O33W O 0.8203(17) 0.1268(10) 0.1803(10) 0.109(7) Uani 0.5 1 d . . P I 1
O34W O 0.286(2) -0.0845(16) 0.0488(12) 0.147(9) Uani 0.5 1 d . U P J 1
O35W O 0.8850(13) 0.2612(9) 0.0824(6) 0.104(5) Uani 0.5 1 d . U P K 1
O36W O 0.7981(11) 0.5800(7) 0.3671(6) 0.0563(18) Uani 0.372(9) 1 d . . P F 2
O37W O 0.9045(11) 0.3365(8) 0.4819(7) 0.072(4) Uani 0.5 1 d . . P L 2
O38W O 0.7813(12) 0.3720(8) 0.5579(7) 0.087(4) Uani 0.5 1 d . . P M 2
O39W O 0.8549(11) 0.1687(10) 0.2006(7) 0.077(4) Uani 0.5 1 d . . P N 2
O40W O 0.2979(14) -0.1203(12) 0.0738(9) 0.124(7) Uani 0.5 1 d . . P O 2
O41W O 0.900(2) 0.2325(16) 0.1121(15) 0.178(10) Uani 0.5 1 d . U P P 2
O42W O 0.592(3) 0.1327(15) 0.1144(11) 0.141(11) Uiso 0.3333 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O02W 2.487(6) . ?
Ce1 O07W 2.494(6) . ?
Ce1 O05W 2.495(5) . ?
Ce1 O04W 2.506(6) . ?
Ce1 O09W 2.507(6) . ?
Ce1 O06W 2.539(5) . ?
Ce1 O03W 2.559(5) . ?
Ce1 O08W 2.579(4) . ?
Ce1 O01W 2.589(5) . ?
O01W H01Y 0.850(5) . ?
O01W H01Z 0.849(5) . ?
O02W H02Y 0.849(5) . ?
O02W H02Z 0.850(5) . ?
O03W H03Y 0.850(5) . ?
O03W H03Z 0.850(5) . ?
O04W H04Y 0.850(5) . ?
O04W H04Z 0.850(5) . ?
O05W H05Y 0.851(5) . ?
O05W H05Z 0.850(5) . ?
O06W H06Y 0.850(5) . ?
O06W H06Z 0.850(5) . ?
O07W H07Y 0.850(5) . ?
O07W H07Z 0.850(5) . ?
O08W H08Y 0.8501 . ?
O08W H08Z 0.8508 . ?
O09W H09Y 0.850(5) . ?
O09W H09Z 0.852(5) . ?
Ce2 O10W 2.248(9) . ?
Ce2 O12W 2.450(17) . ?
Ce2 O11W 2.481(11) . ?
Ce2 O13W 2.523(15) . ?
Ce2 O14W 2.54(2) . ?
O1 C11 1.369(8) . ?
O1 H1 0.8400 . ?
C10 C16 1.493(9) . ?
C10 C42 1.537(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.391(9) . ?
C11 C16 1.400(10) . ?
C12 C13 1.394(9) . ?
C12 C20 1.522(10) . ?
C13 C14 1.374(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(9) . ?
C14 S1 1.772(6) . ?
C15 C16 1.392(10) . ?
C15 H15 0.9500 . ?
S1 O12 1.423(7) . ?
S1 O16 1.434(7) . ?
S1 O14 1.448(7) . ?
S1 O13 1.459(7) . ?
S1 O11 1.479(7) . ?
S1 O15 1.489(7) . ?
O2 C21 1.368(7) . ?
O2 H2 0.8400 . ?
C20 C26 1.516(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.415(9) . ?
C21 C26 1.416(9) . ?
C22 C23 1.389(9) . ?
C22 C30 1.520(9) . ?
C23 C24 1.387(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(10) . ?
C24 S2 1.770(6) . ?
C25 C26 1.382(9) . ?
C25 H25 0.9500 . ?
S2 O21 1.438(6) . ?
S2 O22 1.457(5) . ?
S2 O23 1.467(5) . ?
O3 C31 1.371(7) . ?
O3 H3 0.8400 . ?
C30 C36 1.523(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.393(9) . ?
C31 C32 1.417(9) . ?
C32 C33 1.371(9) . ?
C32 C40 1.517(9) . ?
C33 C34 1.399(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(9) . ?
C34 S3 1.771(6) . ?
C35 C36 1.400(9) . ?
C35 H35 0.9500 . ?
S3 O33 1.439(5) . ?
S3 O31 1.452(5) . ?
S3 O32 1.455(5) . ?
O4 C41 1.382(8) . ?
O4 H4 0.8400 . ?
C40 C46 1.540(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.392(10) . ?
C41 C42 1.399(9) . ?
C42 C43 1.374(10) . ?
C43 C44 1.386(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(9) . ?
C44 S4 1.756(7) . ?
C45 C46 1.382(9) . ?
C45 H45 0.9500 . ?
S4 O43 1.437(6) . ?
S4 O42 1.446(6) . ?
S4 O41 1.454(6) . ?
O5 C51 1.359(8) . ?
O5 H5 0.8400 . ?
C50 C82 1.513(11) . ?
C50 C56 1.516(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.398(9) . ?
C51 C56 1.408(10) . ?
C52 C53 1.389(9) . ?
C52 C60 1.523(9) . ?
C53 C54 1.379(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(10) . ?
C54 S5 1.759(6) . ?
C55 C56 1.380(10) . ?
C55 H55 0.9500 . ?
S5 O55 1.369(6) . ?
S5 O52 1.391(7) . ?
S5 O51 1.425(7) . ?
S5 O54 1.449(7) . ?
S5 O53 1.518(7) . ?
S5 O56 1.556(7) . ?
O6 C61 1.332(7) . ?
O6 H6 0.8400 . ?
C60 C66 1.510(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.404(9) . ?
C61 C62 1.418(9) . ?
C62 C63 1.380(9) . ?
C62 C70 1.520(9) . ?
C63 C64 1.403(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(9) . ?
C64 S6 1.759(6) . ?
C65 C66 1.395(9) . ?
C65 H65 0.9500 . ?
S6 O63 1.436(5) . ?
S6 O61 1.451(5) . ?
S6 O62 1.458(5) . ?
O7 C71 1.351(8) . ?
O7 H7 0.8400 . ?
C70 C76 1.509(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.403(10) . ?
C71 C76 1.405(9) . ?
C72 C73 1.387(10) . ?
C72 C80 1.524(9) . ?
C73 C74 1.393(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.375(10) . ?
C74 S7 1.772(7) . ?
C75 C76 1.387(10) . ?
C75 H75 0.9500 . ?
S7 O72 1.444(5) . ?
S7 O71 1.445(6) . ?
S7 O73 1.464(5) . ?
O8 C81 1.356(9) . ?
O8 H8 0.8400 . ?
C80 C86 1.514(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.406(10) . ?
C81 C86 1.407(10) . ?
C82 C83 1.388(11) . ?
C83 C84 1.364(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.395(11) . ?
C84 S8 1.757(7) . ?
C85 C86 1.378(11) . ?
C85 H85 0.9500 . ?
S8 O81 1.372(8) . ?
S8 O82 1.429(7) . ?
S8 O83 1.497(8) . ?
P1 C111 1.792(7) . ?
P1 C131 1.799(6) . ?
P1 C121 1.803(6) . ?
P1 C141 1.804(6) . ?
C111 C116 1.388(9) . ?
C111 C112 1.396(9) . ?
C112 C113 1.398(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.360(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.383(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.395(10) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.390(10) . ?
C121 C126 1.404(10) . ?
C122 C123 1.380(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.389(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.380(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(10) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.391(9) . ?
C131 C136 1.398(9) . ?
C132 C133 1.379(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.380(10) . ?
C133 H133 0.9500 . ?
C134 C135 1.371(10) . ?
C134 H134 0.9500 . ?
C135 C136 1.383(9) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.388(9) . ?
C141 C142 1.388(9) . ?
C142 C143 1.397(9) . ?
C142 H142 0.9500 . ?
C143 C144 1.370(10) . ?
C143 H143 0.9500 . ?
C144 C145 1.369(11) . ?
C144 H144 0.9500 . ?
C145 C146 1.387(10) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
P2 C221 1.792(6) . ?
P2 C241 1.794(6) . ?
P2 C231 1.802(6) . ?
P2 C211 1.803(7) . ?
C211 C216 1.390(9) . ?
C211 C212 1.394(10) . ?
C212 C213 1.361(10) . ?
C212 H212 0.9500 . ?
C213 C214 1.402(11) . ?
C213 H213 0.9500 . ?
C214 C215 1.375(11) . ?
C214 H214 0.9500 . ?
C215 C216 1.388(10) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.394(9) . ?
C221 C226 1.411(9) . ?
C222 C223 1.388(9) . ?
C222 H222 0.9500 . ?
C223 C224 1.390(10) . ?
C223 H223 0.9500 . ?
C224 C225 1.366(10) . ?
C224 H224 0.9500 . ?
C225 C226 1.377(9) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.390(9) . ?
C231 C232 1.390(9) . ?
C232 C233 1.385(9) . ?
C232 H232 0.9500 . ?
C233 C234 1.382(10) . ?
C233 H233 0.9500 . ?
C234 C235 1.393(11) . ?
C234 H234 0.9500 . ?
C235 C236 1.382(10) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C246 1.387(9) . ?
C241 C242 1.392(9) . ?
C242 C243 1.379(10) . ?
C242 H242 0.9500 . ?
C243 C244 1.373(10) . ?
C243 H243 0.9500 . ?
C244 C245 1.383(10) . ?
C244 H244 0.9500 . ?
C245 C246 1.392(9) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C1 C2 1.380(11) . ?
C1 C6 1.396(10) . ?
C1 C100 1.501(11) . ?
C2 C3 1.378(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(10) . ?
C3 C300 1.521(12) . ?
C4 C5 1.390(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(12) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C100 N101 1.485(9) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
N101 C102 1.329(9) . ?
N101 C105 1.386(10) . ?
C102 N103 1.321(9) . ?
C102 H102 0.9500 . ?
N103 C104 1.385(9) . ?
N103 C106 1.456(9) . ?
C104 C105 1.331(11) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C300 N301 1.483(10) . ?
C300 H30C 0.9900 . ?
C300 H30D 0.9900 . ?
N301 C302 1.314(9) . ?
N301 C305 1.389(11) . ?
C302 N303 1.315(10) . ?
C302 H302 0.9500 . ?
N303 C304 1.358(10) . ?
N303 C306 1.462(9) . ?
C304 C305 1.325(14) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 H30E 0.9800 . ?
C306 H30F 0.9800 . ?
C306 H30G 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
O02W Ce1 O07W 141.2(2) . . ?
O02W Ce1 O05W 87.7(2) . . ?
O07W Ce1 O05W 77.05(18) . . ?
O02W Ce1 O04W 139.63(19) . . ?
O07W Ce1 O04W 71.2(2) . . ?
O05W Ce1 O04W 76.5(2) . . ?
O02W Ce1 O09W 77.2(2) . . ?
O07W Ce1 O09W 94.3(2) . . ?
O05W Ce1 O09W 143.68(19) . . ?
O04W Ce1 O09W 134.4(2) . . ?
O02W Ce1 O06W 71.1(2) . . ?
O07W Ce1 O06W 70.1(2) . . ?
O05W Ce1 O06W 70.81(19) . . ?
O04W Ce1 O06W 133.7(2) . . ?
O09W Ce1 O06W 73.06(19) . . ?
O02W Ce1 O03W 76.7(2) . . ?
O07W Ce1 O03W 137.37(17) . . ?
O05W Ce1 O03W 135.87(17) . . ?
O04W Ce1 O03W 89.2(2) . . ?
O09W Ce1 O03W 72.62(18) . . ?
O06W Ce1 O03W 137.0(2) . . ?
O02W Ce1 O08W 135.7(2) . . ?
O07W Ce1 O08W 69.85(18) . . ?
O05W Ce1 O08W 136.4(2) . . ?
O04W Ce1 O08W 66.62(18) . . ?
O09W Ce1 O08W 67.8(2) . . ?
O06W Ce1 O08W 120.33(15) . . ?
O03W Ce1 O08W 67.63(17) . . ?
O02W Ce1 O01W 70.30(19) . . ?
O07W Ce1 O01W 131.1(2) . . ?
O05W Ce1 O01W 66.74(18) . . ?
O04W Ce1 O01W 69.33(18) . . ?
O09W Ce1 O01W 134.21(19) . . ?
O06W Ce1 O01W 122.56(18) . . ?
O03W Ce1 O01W 69.15(17) . . ?
O08W Ce1 O01W 117.06(15) . . ?
Ce1 O01W H01Y 109(4) . . ?
Ce1 O01W H01Z 109(4) . . ?
H01Y O01W H01Z 110.0(14) . . ?
Ce1 O02W H02Y 124.7(14) . . ?
Ce1 O02W H02Z 124.7(14) . . ?
H02Y O02W H02Z 109.5(14) . . ?
Ce1 O03W H03Y 125.2(12) . . ?
Ce1 O03W H03Z 125.0(11) . . ?
H03Y O03W H03Z 109.2(14) . . ?
Ce1 O04W H04Y 116(4) . . ?
Ce1 O04W H04Z 116(4) . . ?
H04Y O04W H04Z 109.5(14) . . ?
Ce1 O05W H05Y 114(4) . . ?
Ce1 O05W H05Z 115(4) . . ?
H05Y O05W H05Z 109.1(14) . . ?
Ce1 O06W H06Y 119(3) . . ?
Ce1 O06W H06Z 119(3) . . ?
H06Y O06W H06Z 109.3(14) . . ?
Ce1 O07W H07Y 102(5) . . ?
Ce1 O07W H07Z 148(5) . . ?
H07Y O07W H07Z 109.3(14) . . ?
Ce1 O08W H08Y 125.3 . . ?
Ce1 O08W H08Z 124.9 . . ?
H08Y O08W H08Z 109.7 . . ?
Ce1 O09W H09Y 109(5) . . ?
Ce1 O09W H09Z 109(5) . . ?
H09Y O09W H09Z 109.4(14) . . ?
O10W Ce2 O12W 135.4(5) . . ?
O10W Ce2 O11W 77.0(3) . . ?
O12W Ce2 O11W 71.2(6) . . ?
O10W Ce2 O13W 74.0(6) . . ?
O12W Ce2 O13W 71.7(6) . . ?
O11W Ce2 O13W 82.8(5) . . ?
O10W Ce2 O14W 135.4(6) . . ?
O12W Ce2 O14W 67.0(7) . . ?
O11W Ce2 O14W 78.5(5) . . ?
O13W Ce2 O14W 138.2(7) . . ?
C11 O1 H1 109.5 . . ?
C16 C10 C42 112.4(5) . . ?
C16 C10 H10A 109.1 . . ?
C42 C10 H10A 109.1 . . ?
C16 C10 H10B 109.1 . . ?
C42 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
O1 C11 C12 115.6(6) . . ?
O1 C11 C16 121.8(6) . . ?
C12 C11 C16 122.5(6) . . ?
C11 C12 C13 117.5(6) . . ?
C11 C12 C20 119.4(6) . . ?
C13 C12 C20 123.0(6) . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.9(6) . . ?
C13 C14 S1 121.8(5) . . ?
C15 C14 S1 117.3(5) . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 118.8(6) . . ?
C15 C16 C10 118.9(6) . . ?
C11 C16 C10 122.4(6) . . ?
O16 S1 O14 114.8(5) . . ?
O12 S1 O13 114.1(6) . . ?
O12 S1 O11 112.8(5) . . ?
O13 S1 O11 109.6(5) . . ?
O16 S1 O15 110.8(6) . . ?
O14 S1 O15 109.5(5) . . ?
O12 S1 C14 110.4(6) . . ?
O16 S1 C14 107.4(7) . . ?
O14 S1 C14 108.4(5) . . ?
O13 S1 C14 105.8(6) . . ?
O11 S1 C14 103.4(5) . . ?
O15 S1 C14 105.5(6) . . ?
C21 O2 H2 109.5 . . ?
C26 C20 C12 109.8(5) . . ?
C26 C20 H20A 109.7 . . ?
C12 C20 H20A 109.7 . . ?
C26 C20 H20B 109.7 . . ?
C12 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O2 C21 C22 115.2(5) . . ?
O2 C21 C26 123.2(6) . . ?
C22 C21 C26 121.7(6) . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 C30 121.2(6) . . ?
C21 C22 C30 120.4(6) . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 S2 118.1(5) . . ?
C23 C24 S2 121.0(5) . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 117.3(6) . . ?
C25 C26 C20 118.1(6) . . ?
C21 C26 C20 124.5(6) . . ?
O21 S2 O22 112.9(3) . . ?
O21 S2 O23 114.3(3) . . ?
O22 S2 O23 110.3(3) . . ?
O21 S2 C24 107.3(3) . . ?
O22 S2 C24 105.9(3) . . ?
O23 S2 C24 105.5(3) . . ?
C31 O3 H3 109.5 . . ?
C22 C30 C36 114.7(5) . . ?
C22 C30 H30A 108.6 . . ?
C36 C30 H30A 108.6 . . ?
C22 C30 H30B 108.6 . . ?
C36 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
O3 C31 C36 122.5(5) . . ?
O3 C31 C32 115.8(5) . . ?
C36 C31 C32 121.7(6) . . ?
C33 C32 C31 118.6(6) . . ?
C33 C32 C40 121.0(6) . . ?
C31 C32 C40 120.4(6) . . ?
C32 C33 C34 120.5(6) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 120.3(6) . . ?
C35 C34 S3 121.4(5) . . ?
C33 C34 S3 118.2(5) . . ?
C34 C35 C36 121.1(6) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 117.8(6) . . ?
C31 C36 C30 122.6(6) . . ?
C35 C36 C30 119.6(6) . . ?
O33 S3 O31 113.5(3) . . ?
O33 S3 O32 112.8(3) . . ?
O31 S3 O32 112.5(3) . . ?
O33 S3 C34 105.8(3) . . ?
O31 S3 C34 106.1(3) . . ?
O32 S3 C34 105.4(3) . . ?
C41 O4 H4 109.5 . . ?
C32 C40 C46 112.2(5) . . ?
C32 C40 H40A 109.2 . . ?
C46 C40 H40A 109.2 . . ?
C32 C40 H40B 109.2 . . ?
C46 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
O4 C41 C46 120.2(6) . . ?
O4 C41 C42 118.9(6) . . ?
C46 C41 C42 120.9(6) . . ?
C43 C42 C41 119.0(6) . . ?
C43 C42 C10 120.2(6) . . ?
C41 C42 C10 120.7(6) . . ?
C42 C43 C44 120.8(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 119.8(6) . . ?
C43 C44 S4 120.3(5) . . ?
C45 C44 S4 119.8(6) . . ?
C46 C45 C44 120.5(7) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 119.0(6) . . ?
C45 C46 C40 118.9(6) . . ?
C41 C46 C40 122.1(6) . . ?
O43 S4 O42 113.0(4) . . ?
O43 S4 O41 111.4(5) . . ?
O42 S4 O41 111.9(4) . . ?
O43 S4 C44 106.0(4) . . ?
O42 S4 C44 106.8(3) . . ?
O41 S4 C44 107.4(3) . . ?
C51 O5 H5 109.5 . . ?
C82 C50 C56 110.5(6) . . ?
C82 C50 H50A 109.6 . . ?
C56 C50 H50A 109.6 . . ?
C82 C50 H50B 109.6 . . ?
C56 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
O5 C51 C52 121.3(6) . . ?
O5 C51 C56 118.4(6) . . ?
C52 C51 C56 120.3(6) . . ?
C53 C52 C51 118.9(6) . . ?
C53 C52 C60 120.4(6) . . ?
C51 C52 C60 120.5(6) . . ?
C54 C53 C52 120.6(6) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.6(6) . . ?
C53 C54 S5 120.6(5) . . ?
C55 C54 S5 118.8(5) . . ?
C56 C55 C54 119.8(6) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C51 119.6(6) . . ?
C55 C56 C50 119.8(6) . . ?
C51 C56 C50 120.3(6) . . ?
O52 S5 O51 117.9(6) . . ?
O55 S5 O54 117.0(6) . . ?
O52 S5 O53 110.9(6) . . ?
O51 S5 O53 108.4(5) . . ?
O55 S5 O56 109.4(5) . . ?
O54 S5 O56 104.0(5) . . ?
O55 S5 C54 115.3(5) . . ?
O52 S5 C54 110.8(6) . . ?
O51 S5 C54 106.7(5) . . ?
O54 S5 C54 107.1(6) . . ?
O53 S5 C54 100.8(5) . . ?
O56 S5 C54 102.6(4) . . ?
C61 O6 H6 109.5 . . ?
C66 C60 C52 111.3(5) . . ?
C66 C60 H60A 109.4 . . ?
C52 C60 H60A 109.4 . . ?
C66 C60 H60B 109.4 . . ?
C52 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
O6 C61 C66 120.3(6) . . ?
O6 C61 C62 120.3(6) . . ?
C66 C61 C62 119.3(5) . . ?
C63 C62 C61 119.5(6) . . ?
C63 C62 C70 118.5(6) . . ?
C61 C62 C70 121.6(6) . . ?
C62 C63 C64 120.6(6) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 119.7(6) . . ?
C65 C64 S6 121.3(5) . . ?
C63 C64 S6 119.0(5) . . ?
C64 C65 C66 120.5(6) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.7(6) . . ?
C65 C66 C60 119.2(6) . . ?
C61 C66 C60 120.9(5) . . ?
O63 S6 O61 112.6(3) . . ?
O63 S6 O62 110.7(3) . . ?
O61 S6 O62 113.2(3) . . ?
O63 S6 C64 108.0(3) . . ?
O61 S6 C64 106.4(3) . . ?
O62 S6 C64 105.5(3) . . ?
C71 O7 H7 109.5 . . ?
C76 C70 C62 110.3(5) . . ?
C76 C70 H70A 109.6 . . ?
C62 C70 H70A 109.6 . . ?
C76 C70 H70B 109.6 . . ?
C62 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
O7 C71 C72 118.9(6) . . ?
O7 C71 C76 120.7(6) . . ?
C72 C71 C76 120.4(6) . . ?
C73 C72 C71 118.7(6) . . ?
C73 C72 C80 120.8(7) . . ?
C71 C72 C80 120.2(7) . . ?
C72 C73 C74 121.2(6) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C75 C74 C73 119.5(6) . . ?
C75 C74 S7 119.2(5) . . ?
C73 C74 S7 121.1(5) . . ?
C74 C75 C76 121.1(6) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C75 C76 C71 119.1(6) . . ?
C75 C76 C70 120.1(6) . . ?
C71 C76 C70 120.7(6) . . ?
O72 S7 O71 112.9(3) . . ?
O72 S7 O73 111.1(3) . . ?
O71 S7 O73 112.1(3) . . ?
O72 S7 C74 107.2(3) . . ?
O71 S7 C74 106.9(3) . . ?
O73 S7 C74 106.2(3) . . ?
C81 O8 H8 109.5 . . ?
C86 C80 C72 109.6(6) . . ?
C86 C80 H80A 109.7 . . ?
C72 C80 H80A 109.7 . . ?
C86 C80 H80B 109.7 . . ?
C72 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
O8 C81 C82 120.1(6) . . ?
O8 C81 C86 119.4(6) . . ?
C82 C81 C86 120.5(7) . . ?
C83 C82 C81 118.7(7) . . ?
C83 C82 C50 119.3(7) . . ?
C81 C82 C50 121.9(7) . . ?
C84 C83 C82 120.7(7) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C83 C84 C85 120.8(7) . . ?
C83 C84 S8 119.5(6) . . ?
C85 C84 S8 119.5(6) . . ?
C86 C85 C84 120.2(7) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C81 118.9(7) . . ?
C85 C86 C80 120.5(7) . . ?
C81 C86 C80 120.3(7) . . ?
O81 S8 O82 117.3(6) . . ?
O81 S8 O83 110.2(5) . . ?
O82 S8 O83 105.8(5) . . ?
O81 S8 C84 111.6(6) . . ?
O82 S8 C84 106.2(5) . . ?
O83 S8 C84 104.9(5) . . ?
C111 P1 C131 109.1(3) . . ?
C111 P1 C121 111.3(3) . . ?
C131 P1 C121 107.4(3) . . ?
C111 P1 C141 107.7(3) . . ?
C131 P1 C141 109.9(3) . . ?
C121 P1 C141 111.5(3) . . ?
C116 C111 C112 119.8(6) . . ?
C116 C111 P1 121.0(5) . . ?
C112 C111 P1 119.2(5) . . ?
C111 C112 C113 118.8(6) . . ?
C111 C112 H112 120.6 . . ?
C113 C112 H112 120.6 . . ?
C114 C113 C112 121.2(6) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 120.4(6) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C114 C115 C116 119.6(7) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C111 C116 C115 120.2(6) . . ?
C111 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C122 C121 C126 119.9(6) . . ?
C122 C121 P1 119.6(5) . . ?
C126 C121 P1 120.4(5) . . ?
C123 C122 C121 120.4(6) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C122 C123 C124 120.1(7) . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 119.6(6) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 121.3(7) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
C125 C126 C121 118.6(7) . . ?
C125 C126 H126 120.7 . . ?
C121 C126 H126 120.7 . . ?
C132 C131 C136 119.8(6) . . ?
C132 C131 P1 122.2(5) . . ?
C136 C131 P1 118.0(5) . . ?
C133 C132 C131 119.4(6) . . ?
C133 C132 H132 120.3 . . ?
C131 C132 H132 120.3 . . ?
C132 C133 C134 120.9(6) . . ?
C132 C133 H133 119.6 . . ?
C134 C133 H133 119.6 . . ?
C135 C134 C133 119.8(6) . . ?
C135 C134 H134 120.1 . . ?
C133 C134 H134 120.1 . . ?
C134 C135 C136 120.6(6) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C135 C136 C131 119.5(6) . . ?
C135 C136 H136 120.3 . . ?
C131 C136 H136 120.3 . . ?
C146 C141 C142 121.1(6) . . ?
C146 C141 P1 121.1(5) . . ?
C142 C141 P1 117.5(5) . . ?
C141 C142 C143 119.0(6) . . ?
C141 C142 H142 120.5 . . ?
C143 C142 H142 120.5 . . ?
C144 C143 C142 119.9(7) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 120.6(7) . . ?
C145 C144 H144 119.7 . . ?
C143 C144 H144 119.7 . . ?
C144 C145 C146 121.0(7) . . ?
C144 C145 H145 119.5 . . ?
C146 C145 H145 119.5 . . ?
C145 C146 C141 118.4(7) . . ?
C145 C146 H146 120.8 . . ?
C141 C146 H146 120.8 . . ?
C221 P2 C241 108.9(3) . . ?
C221 P2 C231 110.1(3) . . ?
C241 P2 C231 109.8(3) . . ?
C221 P2 C211 108.4(3) . . ?
C241 P2 C211 110.2(3) . . ?
C231 P2 C211 109.3(3) . . ?
C216 C211 C212 120.5(6) . . ?
C216 C211 P2 120.0(5) . . ?
C212 C211 P2 119.4(5) . . ?
C213 C212 C211 119.5(7) . . ?
C213 C212 H212 120.2 . . ?
C211 C212 H212 120.2 . . ?
C212 C213 C214 120.8(7) . . ?
C212 C213 H213 119.6 . . ?
C214 C213 H213 119.6 . . ?
C215 C214 C213 119.3(7) . . ?
C215 C214 H214 120.4 . . ?
C213 C214 H214 120.4 . . ?
C214 C215 C216 120.7(7) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C215 C216 C211 119.1(6) . . ?
C215 C216 H216 120.5 . . ?
C211 C216 H216 120.5 . . ?
C222 C221 C226 119.7(6) . . ?
C222 C221 P2 121.1(5) . . ?
C226 C221 P2 119.2(5) . . ?
C223 C222 C221 119.3(6) . . ?
C223 C222 H222 120.4 . . ?
C221 C222 H222 120.4 . . ?
C222 C223 C224 120.7(6) . . ?
C222 C223 H223 119.6 . . ?
C224 C223 H223 119.6 . . ?
C225 C224 C223 119.7(6) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 121.3(6) . . ?
C224 C225 H225 119.3 . . ?
C226 C225 H225 119.3 . . ?
C225 C226 C221 119.3(6) . . ?
C225 C226 H226 120.3 . . ?
C221 C226 H226 120.3 . . ?
C236 C231 C232 119.5(6) . . ?
C236 C231 P2 120.2(5) . . ?
C232 C231 P2 120.2(5) . . ?
C233 C232 C231 120.3(6) . . ?
C233 C232 H232 119.8 . . ?
C231 C232 H232 119.8 . . ?
C234 C233 C232 120.0(6) . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C233 C234 C235 119.8(6) . . ?
C233 C234 H234 120.1 . . ?
C235 C234 H234 120.1 . . ?
C236 C235 C234 120.2(7) . . ?
C236 C235 H235 119.9 . . ?
C234 C235 H235 119.9 . . ?
C235 C236 C231 120.1(6) . . ?
C235 C236 H236 120.0 . . ?
C231 C236 H236 120.0 . . ?
C246 C241 C242 119.5(6) . . ?
C246 C241 P2 119.4(5) . . ?
C242 C241 P2 120.9(5) . . ?
C243 C242 C241 120.9(6) . . ?
C243 C242 H242 119.6 . . ?
C241 C242 H242 119.6 . . ?
C244 C243 C242 119.4(7) . . ?
C244 C243 H243 120.3 . . ?
C242 C243 H243 120.3 . . ?
C243 C244 C245 120.6(6) . . ?
C243 C244 H244 119.7 . . ?
C245 C244 H244 119.7 . . ?
C244 C245 C246 120.2(6) . . ?
C244 C245 H245 119.9 . . ?
C246 C245 H245 119.9 . . ?
C241 C246 C245 119.3(6) . . ?
C241 C246 H246 120.3 . . ?
C245 C246 H246 120.3 . . ?
C2 C1 C6 118.9(7) . . ?
C2 C1 C100 123.4(6) . . ?
C6 C1 C100 117.7(7) . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 120.0(7) . . ?
C2 C3 C300 120.2(6) . . ?
C4 C3 C300 119.9(7) . . ?
C3 C4 C5 119.2(7) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 119.6(8) . . ?
C5 C6 H6A 120.2 . . ?
C1 C6 H6A 120.2 . . ?
N101 C100 C1 113.7(6) . . ?
N101 C100 H10C 108.8 . . ?
C1 C100 H10C 108.8 . . ?
N101 C100 H10D 108.8 . . ?
C1 C100 H10D 108.8 . . ?
H10C C100 H10D 107.7 . . ?
C102 N101 C105 108.1(6) . . ?
C102 N101 C100 123.4(6) . . ?
C105 N101 C100 128.4(6) . . ?
N103 C102 N101 108.9(6) . . ?
N103 C102 H102 125.5 . . ?
N101 C102 H102 125.5 . . ?
C102 N103 C104 108.3(6) . . ?
C102 N103 C106 125.0(6) . . ?
C104 N103 C106 126.7(6) . . ?
C105 C104 N103 107.5(7) . . ?
C105 C104 H104 126.3 . . ?
N103 C104 H104 126.3 . . ?
C104 C105 N101 107.2(6) . . ?
C104 C105 H105 126.4 . . ?
N101 C105 H105 126.4 . . ?
N103 C106 H10E 109.5 . . ?
N103 C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
N103 C106 H10G 109.5 . . ?
H10E C106 H10G 109.5 . . ?
H10F C106 H10G 109.5 . . ?
N301 C300 C3 113.0(6) . . ?
N301 C300 H30C 109.0 . . ?
C3 C300 H30C 109.0 . . ?
N301 C300 H30D 109.0 . . ?
C3 C300 H30D 109.0 . . ?
H30C C300 H30D 107.8 . . ?
C302 N301 C305 107.1(7) . . ?
C302 N301 C300 127.1(6) . . ?
C305 N301 C300 125.8(6) . . ?
N301 C302 N303 109.6(6) . . ?
N301 C302 H302 125.2 . . ?
N303 C302 H302 125.2 . . ?
C302 N303 C304 108.3(7) . . ?
C302 N303 C306 126.3(6) . . ?
C304 N303 C306 125.3(7) . . ?
C305 C304 N303 107.7(8) . . ?
C305 C304 H304 126.2 . . ?
N303 C304 H304 126.2 . . ?
C304 C305 N301 107.2(7) . . ?
C304 C305 H305 126.4 . . ?
N301 C305 H305 126.4 . . ?
N303 C306 H30E 109.5 . . ?
N303 C306 H30F 109.5 . . ?
H30E C306 H30F 109.5 . . ?
N303 C306 H30G 109.5 . . ?
H30E C306 H30G 109.5 . . ?
H30F C306 H30G 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
O1 C11 C12 C13 179.3(6) . . . . ?
C16 C11 C12 C13 1.3(10) . . . . ?
O1 C11 C12 C20 -4.3(9) . . . . ?
C16 C11 C12 C20 177.7(6) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
C20 C12 C13 C14 -176.6(6) . . . . ?
C12 C13 C14 C15 -1.0(10) . . . . ?
C12 C13 C14 S1 176.9(5) . . . . ?
C13 C14 C15 C16 1.2(10) . . . . ?
S1 C14 C15 C16 -176.7(5) . . . . ?
C14 C15 C16 C11 -0.3(10) . . . . ?
C14 C15 C16 C10 178.3(6) . . . . ?
O1 C11 C16 C15 -178.9(6) . . . . ?
C12 C11 C16 C15 -1.0(10) . . . . ?
O1 C11 C16 C10 2.6(10) . . . . ?
C12 C11 C16 C10 -179.5(6) . . . . ?
C42 C10 C16 C15 -96.1(7) . . . . ?
C42 C10 C16 C11 82.4(8) . . . . ?
C13 C14 S1 O12 121.3(8) . . . . ?
C15 C14 S1 O12 -60.8(8) . . . . ?
C13 C14 S1 O16 -95.3(8) . . . . ?
C15 C14 S1 O16 82.6(7) . . . . ?
C13 C14 S1 O14 29.3(8) . . . . ?
C15 C14 S1 O14 -152.8(7) . . . . ?
C13 C14 S1 O13 -114.8(7) . . . . ?
C15 C14 S1 O13 63.1(7) . . . . ?
C13 C14 S1 O11 0.4(8) . . . . ?
C15 C14 S1 O11 178.3(7) . . . . ?
C13 C14 S1 O15 146.5(8) . . . . ?
C15 C14 S1 O15 -35.6(8) . . . . ?
C11 C12 C20 C26 -85.6(7) . . . . ?
C13 C12 C20 C26 90.6(7) . . . . ?
O2 C21 C22 C23 176.5(5) . . . . ?
C26 C21 C22 C23 -4.2(9) . . . . ?
O2 C21 C22 C30 -2.1(8) . . . . ?
C26 C21 C22 C30 177.2(6) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C30 C22 C23 C24 178.5(6) . . . . ?
C22 C23 C24 C25 3.0(10) . . . . ?
C22 C23 C24 S2 179.7(5) . . . . ?
C23 C24 C25 C26 -1.7(10) . . . . ?
S2 C24 C25 C26 -178.6(5) . . . . ?
C24 C25 C26 C21 -2.4(9) . . . . ?
C24 C25 C26 C20 174.1(6) . . . . ?
O2 C21 C26 C25 -175.4(6) . . . . ?
C22 C21 C26 C25 5.4(9) . . . . ?
O2 C21 C26 C20 8.4(10) . . . . ?
C22 C21 C26 C20 -170.8(6) . . . . ?
C12 C20 C26 C25 -74.6(7) . . . . ?
C12 C20 C26 C21 101.6(7) . . . . ?
C25 C24 S2 O21 -155.3(5) . . . . ?
C23 C24 S2 O21 27.9(6) . . . . ?
C25 C24 S2 O22 -34.6(6) . . . . ?
C23 C24 S2 O22 148.6(5) . . . . ?
C25 C24 S2 O23 82.5(6) . . . . ?
C23 C24 S2 O23 -94.4(6) . . . . ?
C23 C22 C30 C36 85.0(7) . . . . ?
C21 C22 C30 C36 -96.5(7) . . . . ?
O3 C31 C32 C33 177.0(5) . . . . ?
C36 C31 C32 C33 -1.9(8) . . . . ?
O3 C31 C32 C40 -4.3(8) . . . . ?
C36 C31 C32 C40 176.8(5) . . . . ?
C31 C32 C33 C34 0.6(8) . . . . ?
C40 C32 C33 C34 -178.1(5) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C32 C33 C34 S3 -177.3(4) . . . . ?
C33 C34 C35 C36 -0.8(9) . . . . ?
S3 C34 C35 C36 177.2(4) . . . . ?
O3 C31 C36 C35 -177.0(5) . . . . ?
C32 C31 C36 C35 1.8(8) . . . . ?
O3 C31 C36 C30 1.9(9) . . . . ?
C32 C31 C36 C30 -179.3(5) . . . . ?
C34 C35 C36 C31 -0.5(8) . . . . ?
C34 C35 C36 C30 -179.4(5) . . . . ?
C22 C30 C36 C31 72.4(8) . . . . ?
C22 C30 C36 C35 -108.7(7) . . . . ?
C35 C34 S3 O33 -114.4(5) . . . . ?
C33 C34 S3 O33 63.6(5) . . . . ?
C35 C34 S3 O31 6.5(6) . . . . ?
C33 C34 S3 O31 -175.6(4) . . . . ?
C35 C34 S3 O32 125.9(5) . . . . ?
C33 C34 S3 O32 -56.1(5) . . . . ?
C33 C32 C40 C46 102.1(7) . . . . ?
C31 C32 C40 C46 -76.6(7) . . . . ?
O4 C41 C42 C43 178.0(5) . . . . ?
C46 C41 C42 C43 -0.6(9) . . . . ?
O4 C41 C42 C10 -5.1(9) . . . . ?
C46 C41 C42 C10 176.2(6) . . . . ?
C16 C10 C42 C43 84.0(8) . . . . ?
C16 C10 C42 C41 -92.8(7) . . . . ?
C41 C42 C43 C44 1.4(9) . . . . ?
C10 C42 C43 C44 -175.5(6) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C42 C43 C44 S4 -178.0(5) . . . . ?
C43 C44 C45 C46 -1.5(9) . . . . ?
S4 C44 C45 C46 176.1(5) . . . . ?
C44 C45 C46 C41 2.2(9) . . . . ?
C44 C45 C46 C40 -179.1(5) . . . . ?
O4 C41 C46 C45 -179.8(5) . . . . ?
C42 C41 C46 C45 -1.2(9) . . . . ?
O4 C41 C46 C40 1.5(9) . . . . ?
C42 C41 C46 C40 -179.8(5) . . . . ?
C32 C40 C46 C45 -78.1(7) . . . . ?
C32 C40 C46 C41 100.5(7) . . . . ?
C43 C44 S4 O43 88.2(6) . . . . ?
C45 C44 S4 O43 -89.4(6) . . . . ?
C43 C44 S4 O42 -32.5(6) . . . . ?
C45 C44 S4 O42 149.9(5) . . . . ?
C43 C44 S4 O41 -152.7(5) . . . . ?
C45 C44 S4 O41 29.8(6) . . . . ?
O5 C51 C52 C53 -176.7(6) . . . . ?
C56 C51 C52 C53 4.3(10) . . . . ?
O5 C51 C52 C60 -1.9(9) . . . . ?
C56 C51 C52 C60 179.1(6) . . . . ?
C51 C52 C53 C54 -2.9(10) . . . . ?
C60 C52 C53 C54 -177.7(6) . . . . ?
C52 C53 C54 C55 -0.3(10) . . . . ?
C52 C53 C54 S5 -178.1(5) . . . . ?
C53 C54 C55 C56 2.1(10) . . . . ?
S5 C54 C55 C56 180.0(5) . . . . ?
C54 C55 C56 C51 -0.7(10) . . . . ?
C54 C55 C56 C50 173.1(6) . . . . ?
O5 C51 C56 C55 178.5(6) . . . . ?
C52 C51 C56 C55 -2.5(10) . . . . ?
O5 C51 C56 C50 4.7(10) . . . . ?
C52 C51 C56 C50 -176.3(6) . . . . ?
C82 C50 C56 C55 -91.6(8) . . . . ?
C82 C50 C56 C51 82.1(9) . . . . ?
C53 C54 S5 O55 116.3(8) . . . . ?
C55 C54 S5 O55 -61.5(9) . . . . ?
C53 C54 S5 O52 -43.5(9) . . . . ?
C55 C54 S5 O52 138.7(8) . . . . ?
C53 C54 S5 O51 -173.0(7) . . . . ?
C55 C54 S5 O51 9.2(8) . . . . ?
C53 C54 S5 O54 -15.8(8) . . . . ?
C55 C54 S5 O54 166.4(7) . . . . ?
C53 C54 S5 O53 73.9(8) . . . . ?
C55 C54 S5 O53 -103.9(7) . . . . ?
C53 C54 S5 O56 -124.9(7) . . . . ?
C55 C54 S5 O56 57.2(7) . . . . ?
C53 C52 C60 C66 90.3(7) . . . . ?
C51 C52 C60 C66 -84.4(7) . . . . ?
O6 C61 C62 C63 -173.2(6) . . . . ?
C66 C61 C62 C63 7.2(9) . . . . ?
O6 C61 C62 C70 0.0(9) . . . . ?
C66 C61 C62 C70 -179.5(6) . . . . ?
C61 C62 C63 C64 -0.8(9) . . . . ?
C70 C62 C63 C64 -174.2(6) . . . . ?
C62 C63 C64 C65 -5.2(9) . . . . ?
C62 C63 C64 S6 174.0(5) . . . . ?
C63 C64 C65 C66 4.6(9) . . . . ?
S6 C64 C65 C66 -174.5(5) . . . . ?
C64 C65 C66 C61 1.8(9) . . . . ?
C64 C65 C66 C60 177.5(6) . . . . ?
O6 C61 C66 C65 172.7(5) . . . . ?
C62 C61 C66 C65 -7.8(9) . . . . ?
O6 C61 C66 C60 -2.9(9) . . . . ?
C62 C61 C66 C60 176.6(6) . . . . ?
C52 C60 C66 C65 -85.4(7) . . . . ?
C52 C60 C66 C61 90.3(7) . . . . ?
C65 C64 S6 O63 -104.0(6) . . . . ?
C63 C64 S6 O63 76.8(6) . . . . ?
C65 C64 S6 O61 17.1(6) . . . . ?
C63 C64 S6 O61 -162.1(5) . . . . ?
C65 C64 S6 O62 137.6(5) . . . . ?
C63 C64 S6 O62 -41.6(6) . . . . ?
C63 C62 C70 C76 85.4(7) . . . . ?
C61 C62 C70 C76 -87.9(7) . . . . ?
O7 C71 C72 C73 -179.1(6) . . . . ?
C76 C71 C72 C73 0.9(10) . . . . ?
O7 C71 C72 C80 -5.4(10) . . . . ?
C76 C71 C72 C80 174.5(6) . . . . ?
C71 C72 C73 C74 0.6(10) . . . . ?
C80 C72 C73 C74 -173.0(6) . . . . ?
C72 C73 C74 C75 -1.4(10) . . . . ?
C72 C73 C74 S7 173.4(5) . . . . ?
C73 C74 C75 C76 0.7(10) . . . . ?
S7 C74 C75 C76 -174.2(5) . . . . ?
C74 C75 C76 C71 0.8(10) . . . . ?
C74 C75 C76 C70 176.2(6) . . . . ?
O7 C71 C76 C75 178.4(6) . . . . ?
C72 C71 C76 C75 -1.5(9) . . . . ?
O7 C71 C76 C70 3.0(9) . . . . ?
C72 C71 C76 C70 -176.9(6) . . . . ?
C62 C70 C76 C75 -86.2(7) . . . . ?
C62 C70 C76 C71 89.1(7) . . . . ?
C75 C74 S7 O72 -49.4(6) . . . . ?
C73 C74 S7 O72 135.8(6) . . . . ?
C75 C74 S7 O71 -170.7(5) . . . . ?
C73 C74 S7 O71 14.5(7) . . . . ?
C75 C74 S7 O73 69.4(6) . . . . ?
C73 C74 S7 O73 -105.4(6) . . . . ?
C73 C72 C80 C86 84.0(8) . . . . ?
C71 C72 C80 C86 -89.5(8) . . . . ?
O8 C81 C82 C83 -180.0(6) . . . . ?
C86 C81 C82 C83 0.4(9) . . . . ?
O8 C81 C82 C50 -3.9(9) . . . . ?
C86 C81 C82 C50 176.5(6) . . . . ?
C56 C50 C82 C83 75.5(8) . . . . ?
C56 C50 C82 C81 -100.6(7) . . . . ?
C81 C82 C83 C84 -0.7(10) . . . . ?
C50 C82 C83 C84 -176.9(6) . . . . ?
C82 C83 C84 C85 -0.2(10) . . . . ?
C82 C83 C84 S8 175.4(5) . . . . ?
C83 C84 C85 C86 1.5(10) . . . . ?
S8 C84 C85 C86 -174.2(5) . . . . ?
C84 C85 C86 C81 -1.7(10) . . . . ?
C84 C85 C86 C80 172.7(6) . . . . ?
O8 C81 C86 C85 -178.8(6) . . . . ?
C82 C81 C86 C85 0.8(9) . . . . ?
O8 C81 C86 C80 6.7(9) . . . . ?
C82 C81 C86 C80 -173.7(6) . . . . ?
C72 C80 C86 C85 -74.7(8) . . . . ?
C72 C80 C86 C81 99.7(8) . . . . ?
C83 C84 S8 O81 126.5(8) . . . . ?
C85 C84 S8 O81 -57.8(8) . . . . ?
C83 C84 S8 O82 -104.6(7) . . . . ?
C85 C84 S8 O82 71.1(8) . . . . ?
C83 C84 S8 O83 7.2(8) . . . . ?
C85 C84 S8 O83 -177.1(7) . . . . ?
C131 P1 C111 C116 41.7(6) . . . . ?
C121 P1 C111 C116 -76.6(6) . . . . ?
C141 P1 C111 C116 160.9(5) . . . . ?
C131 P1 C111 C112 -138.0(5) . . . . ?
C121 P1 C111 C112 103.6(5) . . . . ?
C141 P1 C111 C112 -18.9(6) . . . . ?
C116 C111 C112 C113 0.0(9) . . . . ?
P1 C111 C112 C113 179.8(5) . . . . ?
C111 C112 C113 C114 -0.2(10) . . . . ?
C112 C113 C114 C115 0.3(10) . . . . ?
C113 C114 C115 C116 -0.3(10) . . . . ?
C112 C111 C116 C115 0.0(10) . . . . ?
P1 C111 C116 C115 -179.7(5) . . . . ?
C114 C115 C116 C111 0.1(10) . . . . ?
C111 P1 C121 C122 32.0(6) . . . . ?
C131 P1 C121 C122 -87.4(5) . . . . ?
C141 P1 C121 C122 152.2(5) . . . . ?
C111 P1 C121 C126 -152.2(5) . . . . ?
C131 P1 C121 C126 88.5(6) . . . . ?
C141 P1 C121 C126 -31.9(6) . . . . ?
C126 C121 C122 C123 1.8(9) . . . . ?
P1 C121 C122 C123 177.6(5) . . . . ?
C121 C122 C123 C124 -0.2(10) . . . . ?
C122 C123 C124 C125 -1.2(10) . . . . ?
C123 C124 C125 C126 1.1(10) . . . . ?
C124 C125 C126 C121 0.4(10) . . . . ?
C122 C121 C126 C125 -1.9(9) . . . . ?
P1 C121 C126 C125 -177.7(5) . . . . ?
C111 P1 C131 C132 22.3(6) . . . . ?
C121 P1 C131 C132 143.1(5) . . . . ?
C141 P1 C131 C132 -95.5(6) . . . . ?
C111 P1 C131 C136 -158.9(5) . . . . ?
C121 P1 C131 C136 -38.1(6) . . . . ?
C141 P1 C131 C136 83.3(5) . . . . ?
C136 C131 C132 C133 1.3(9) . . . . ?
P1 C131 C132 C133 -179.9(5) . . . . ?
C131 C132 C133 C134 -1.8(10) . . . . ?
C132 C133 C134 C135 1.3(10) . . . . ?
C133 C134 C135 C136 -0.2(10) . . . . ?
C134 C135 C136 C131 -0.2(10) . . . . ?
C132 C131 C136 C135 -0.3(9) . . . . ?
P1 C131 C136 C135 -179.2(5) . . . . ?
C111 P1 C141 C146 91.2(6) . . . . ?
C131 P1 C141 C146 -150.1(5) . . . . ?
C121 P1 C141 C146 -31.2(6) . . . . ?
C111 P1 C141 C142 -82.1(5) . . . . ?
C131 P1 C141 C142 36.6(6) . . . . ?
C121 P1 C141 C142 155.5(5) . . . . ?
C146 C141 C142 C143 1.5(9) . . . . ?
P1 C141 C142 C143 174.8(5) . . . . ?
C141 C142 C143 C144 0.2(9) . . . . ?
C142 C143 C144 C145 -1.4(10) . . . . ?
C143 C144 C145 C146 0.9(11) . . . . ?
C144 C145 C146 C141 0.7(11) . . . . ?
C142 C141 C146 C145 -1.9(10) . . . . ?
P1 C141 C146 C145 -175.0(5) . . . . ?
C221 P2 C211 C216 31.8(6) . . . . ?
C241 P2 C211 C216 -87.4(6) . . . . ?
C231 P2 C211 C216 151.8(5) . . . . ?
C221 P2 C211 C212 -149.9(5) . . . . ?
C241 P2 C211 C212 91.0(6) . . . . ?
C231 P2 C211 C212 -29.9(6) . . . . ?
C216 C211 C212 C213 -0.1(10) . . . . ?
P2 C211 C212 C213 -178.4(6) . . . . ?
C211 C212 C213 C214 -1.0(11) . . . . ?
C212 C213 C214 C215 1.2(11) . . . . ?
C213 C214 C215 C216 -0.4(11) . . . . ?
C214 C215 C216 C211 -0.7(11) . . . . ?
C212 C211 C216 C215 0.9(10) . . . . ?
P2 C211 C216 C215 179.2(5) . . . . ?
C241 P2 C221 C222 161.0(5) . . . . ?
C231 P2 C221 C222 -78.5(6) . . . . ?
C211 P2 C221 C222 41.0(6) . . . . ?
C241 P2 C221 C226 -19.5(6) . . . . ?
C231 P2 C221 C226 101.0(5) . . . . ?
C211 P2 C221 C226 -139.5(5) . . . . ?
C226 C221 C222 C223 0.4(10) . . . . ?
P2 C221 C222 C223 179.9(5) . . . . ?
C221 C222 C223 C224 0.1(11) . . . . ?
C222 C223 C224 C225 -0.3(10) . . . . ?
C223 C224 C225 C226 0.1(10) . . . . ?
C224 C225 C226 C221 0.4(10) . . . . ?
C222 C221 C226 C225 -0.6(9) . . . . ?
P2 C221 C226 C225 179.9(5) . . . . ?
C221 P2 C231 C236 -147.4(6) . . . . ?
C241 P2 C231 C236 -27.4(6) . . . . ?
C211 P2 C231 C236 93.7(6) . . . . ?
C221 P2 C231 C232 35.6(6) . . . . ?
C241 P2 C231 C232 155.6(5) . . . . ?
C211 P2 C231 C232 -83.4(6) . . . . ?
C236 C231 C232 C233 0.4(10) . . . . ?
P2 C231 C232 C233 177.4(5) . . . . ?
C231 C232 C233 C234 2.3(10) . . . . ?
C232 C233 C234 C235 -4.1(11) . . . . ?
C233 C234 C235 C236 3.3(12) . . . . ?
C234 C235 C236 C231 -0.6(12) . . . . ?
C232 C231 C236 C235 -1.2(11) . . . . ?
P2 C231 C236 C235 -178.2(6) . . . . ?
C221 P2 C241 C246 -91.9(5) . . . . ?
C231 P2 C241 C246 147.5(5) . . . . ?
C211 P2 C241 C246 26.9(6) . . . . ?
C221 P2 C241 C242 83.3(6) . . . . ?
C231 P2 C241 C242 -37.3(6) . . . . ?
C211 P2 C241 C242 -157.9(5) . . . . ?
C246 C241 C242 C243 0.0(10) . . . . ?
P2 C241 C242 C243 -175.2(5) . . . . ?
C241 C242 C243 C244 -0.1(11) . . . . ?
C242 C243 C244 C245 0.7(10) . . . . ?
C243 C244 C245 C246 -1.1(10) . . . . ?
C242 C241 C246 C245 -0.4(9) . . . . ?
P2 C241 C246 C245 174.9(5) . . . . ?
C244 C245 C246 C241 1.0(9) . . . . ?
C6 C1 C2 C3 -0.8(10) . . . . ?
C100 C1 C2 C3 -179.5(7) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C1 C2 C3 C300 -178.7(6) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C300 C3 C4 C5 -179.8(7) . . . . ?
C3 C4 C5 C6 -2.1(11) . . . . ?
C4 C5 C6 C1 2.1(11) . . . . ?
C2 C1 C6 C5 -0.6(10) . . . . ?
C100 C1 C6 C5 178.1(7) . . . . ?
C2 C1 C100 N101 -25.6(10) . . . . ?
C6 C1 C100 N101 155.8(7) . . . . ?
C1 C100 N101 C102 136.6(7) . . . . ?
C1 C100 N101 C105 -45.2(11) . . . . ?
C105 N101 C102 N103 -1.2(8) . . . . ?
C100 N101 C102 N103 177.4(6) . . . . ?
N101 C102 N103 C104 0.8(8) . . . . ?
N101 C102 N103 C106 -178.3(6) . . . . ?
C102 N103 C104 C105 -0.2(9) . . . . ?
C106 N103 C104 C105 179.0(7) . . . . ?
N103 C104 C105 N101 -0.5(9) . . . . ?
C102 N101 C105 C104 1.0(9) . . . . ?
C100 N101 C105 C104 -177.5(7) . . . . ?
C2 C3 C300 N301 -93.0(8) . . . . ?
C4 C3 C300 N301 87.4(8) . . . . ?
C3 C300 N301 C302 37.7(10) . . . . ?
C3 C300 N301 C305 -145.5(8) . . . . ?
C305 N301 C302 N303 -2.9(9) . . . . ?
C300 N301 C302 N303 174.4(7) . . . . ?
N301 C302 N303 C304 3.8(10) . . . . ?
N301 C302 N303 C306 179.9(6) . . . . ?
C302 N303 C304 C305 -3.1(12) . . . . ?
C306 N303 C304 C305 -179.3(8) . . . . ?
N303 C304 C305 N301 1.3(13) . . . . ?
C302 N301 C305 C304 0.9(11) . . . . ?
C300 N301 C305 C304 -176.4(9) . . . . ?

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
O1 H1 O2 0.84 2.18 2.997(7) 165.0 . yes
O2 H2 O3 0.84 1.81 2.642(6) 170.4 . yes
O3 H3 O4 0.84 1.88 2.676(6) 157.2 . yes
O4 H4 O1 0.84 1.85 2.678(6) 167.9 . yes
O5 H5 O6 0.84 1.66 2.493(6) 171.5 . yes
O6 H6 O7 0.84 1.78 2.608(7) 169.0 . yes
O7 H7 O8 0.84 2.08 2.910(7) 171.8 . yes
O8 H8 O5 0.84 1.98 2.806(7) 166.6 . yes
O01W H01Y O11^a 0.850(5) 2.00(4) 2.784(12) 154(8) . yes
O01W H01Y O13^a 0.850(5) 2.60(5) 3.327(13) 145(7) . yes
O01W H01Y O16^b 0.850(5) 2.14(5) 2.876(14) 145(8) . yes
O01W H01Z O23 0.849(5) 2.34(7) 2.917(8) 125(7) . yes
O02W H02Y O11^a 0.849(5) 1.80(4) 2.607(12) 159(9) . yes
O02W H02Y O14^b 0.849(5) 2.11(4) 2.933(13) 162(10) . yes
O02W H02Z O33W^a 0.850(5) 1.99(2) 2.84(2) 177(8) . yes
O02W H02Z O39W^b 0.850(5) 2.01(3) 2.811(16) 156(6) . yes
O03W H03Y O73 0.850(5) 1.969(10) 2.810(7) 170(3) . yes
O03W H03Z O13^a 0.850(5) 2.108(13) 2.953(12) 173.0(18) . yes
O03W H03Z O16^b 0.850(5) 1.886(14) 2.704(11) 161.0(16) . yes
O04W H04Y O23 0.850(5) 1.838(14) 2.684(8) 173(10) . yes
O04W H04Z O62 0.850(5) 1.93(2) 2.758(7) 165(9) . yes
O04W H04Z O63 0.850(5) 2.65(6) 3.262(8) 130(7) . yes
O05W H05Y O22 0.851(5) 2.12(4) 2.845(8) 143(6) . yes
O05W H05Z O31W^a 0.850(5) 2.19(8) 2.775(15) 126(8) . yes
O05W H05Z O37W^b 0.850(5) 2.04(7) 2.705(16) 135(9) . yes
O06W H06Y O17W 0.850(5) 1.93(4) 2.731(8) 156(10) . yes
O06W H06Z O52^a 0.850(5) 2.02(3) 2.842(15) 161(7) 1_655 yes
O06W H06Z O54^b 0.850(5) 2.19(5) 2.967(14) 152(9) 1_655 yes
O07W H07Y O04W 0.850(5) 2.50(8) 2.911(8) 111(6) . yes
O07W H07Y O19W 0.850(5) 2.06(5) 2.795(9) 144(8) . yes
O07W H07Z O25W^a 0.850(5) 2.01(4) 2.762(13) 148(7) . yes
O07W H07Z O29W^b 0.850(5) 2.55(7) 3.26(3) 141(9) . yes
O08W H08Y O62 0.85 2.12 2.890(7) 150.3 . yes
O08W H08Z O16W 0.85 2.00 2.786(6) 152.8 . yes
O09W H09Y O72 0.850(5) 1.98(3) 2.772(8) 155(7) . yes
O09W H09Z O39W^b 0.852(5) 2.54(3) 3.324(18) 153(6) . yes

_refine_diff_density_max         1.967
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_170801F
_database_code_depnum_ccdc_archive 'CCDC 1951750'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT971_170801F             
;
PROBLEM: Check Calcd Residual Density  0.79A From     Er1       3.84 eA-3

RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

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

# 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(C28 H34 Er O23 S4), 2(C28 H21 Na0.50 O16 S4), 4(C22 H32 N4), Cl, 24(H2 O)
;
_chemical_formula_sum            'C200 H286 Cl Er2 N16 Na O102 S16'
_chemical_formula_weight         5452.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   16.9848(3)
_cell_length_b                   17.2326(3)
_cell_length_c                   23.7694(4)
_cell_angle_alpha                98.350(1)
_cell_angle_beta                 103.459(1)
_cell_angle_gamma                116.030(2)
_cell_volume                     5831.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46884
_cell_measurement_theta_min      2.275
_cell_measurement_theta_max      32.58
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0484511
_diffrn_orient_matrix_UB_12      0.0183751
_diffrn_orient_matrix_UB_13      0.0143524
_diffrn_orient_matrix_UB_21      -0.0003316
_diffrn_orient_matrix_UB_22      0.0318681
_diffrn_orient_matrix_UB_23      0.0223447
_diffrn_orient_matrix_UB_31      -0.0090866
_diffrn_orient_matrix_UB_32      -0.0304603
_diffrn_orient_matrix_UB_33      0.0178365

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             2834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93997
_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_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            126710
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         32.759
_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             39660
_reflns_number_gt                33615
_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)+(0.0550P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         39660
_refine_ls_number_parameters     1714
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Er1 Er 0.44146(2) 0.48555(2) 0.27649(2) 0.01423(3) Uani 1 1 d D . . . .
Na1 Na 0.5512(4) 0.5440(4) -0.0230(2) 0.0668(12) Uani 0.5 1 d . . P A 1
Cl1 Cl 0.6533(2) 0.5382(2) -0.07519(19) 0.0763(10) Uani 0.5 1 d . . P B 2
O01W O 0.50247(17) 0.4989(2) 0.37865(11) 0.0293(5) Uani 1 1 d D . . . .
H01Y H 0.4704(8) 0.476(3) 0.4005(8) 0.044 Uiso 1 1 d D U . . .
H01Z H 0.5598(5) 0.528(3) 0.3998(8) 0.044 Uiso 1 1 d D U . . .
O02W O 0.46275(16) 0.35881(14) 0.27048(11) 0.0230(5) Uani 1 1 d D . . . .
H02Y H 0.4239(13) 0.3066(9) 0.2469(16) 0.035 Uiso 1 1 d D U . . .
H02Z H 0.5145(9) 0.3611(11) 0.2856(17) 0.035 Uiso 1 1 d D U . . .
O03W O 0.31273(15) 0.36322(15) 0.20501(11) 0.0223(5) Uani 1 1 d D . . . .
H03Y H 0.3154(14) 0.3216(18) 0.1830(13) 0.034 Uiso 1 1 d D U . . .
H03Z H 0.2638(14) 0.3649(17) 0.1878(13) 0.034 Uiso 1 1 d D U . . .
O04W O 0.33844(15) 0.53611(16) 0.23404(10) 0.0197(4) Uani 1 1 d D . . . .
H04Y H 0.3039(18) 0.543(3) 0.2528(8) 0.030 Uiso 1 1 d D U . . .
H04Z H 0.3093(19) 0.518(3) 0.1964(3) 0.030 Uiso 1 1 d D U . . .
O05W O 0.51193(15) 0.63952(14) 0.30610(11) 0.0206(4) Uani 1 1 d D . . . .
H05Y H 0.5650(14) 0.6737(8) 0.3326(14) 0.031 Uiso 1 1 d D U . . .
H05Z H 0.4955(19) 0.6698(9) 0.2857(12) 0.031 Uiso 1 1 d D U . . .
O06W O 0.60198(15) 0.53676(15) 0.29763(12) 0.0228(5) Uani 1 1 d D . . . .
H06Y H 0.6264(11) 0.5045(11) 0.3069(19) 0.034 Uiso 1 1 d D U . . .
H06Z H 0.6432(9) 0.5919(5) 0.3137(18) 0.034 Uiso 1 1 d D U . . .
O07W O 0.47109(16) 0.49949(18) 0.18793(11) 0.0261(5) Uani 1 1 d D . . . .
H07Y H 0.5290(6) 0.535(2) 0.1969(14) 0.039 Uiso 1 1 d D U . . .
H07Z H 0.441(2) 0.524(2) 0.1714(16) 0.039 Uiso 1 1 d D U . . .
O08W O 0.22273(17) 0.56338(17) 0.28831(11) 0.0254(5) Uani 1 1 d D . . . .
H08Y H 0.242(3) 0.561(2) 0.3240(7) 0.038 Uiso 1 1 d D U . . .
H08Z H 0.245(3) 0.6184(8) 0.2885(17) 0.038 Uiso 1 1 d D U . . .
O09W O 0.14666(17) 0.34697(16) 0.15361(11) 0.0238(5) Uani 1 1 d D . . . .
H09Y H 0.153(3) 0.341(3) 0.1190(9) 0.036 Uiso 1 1 d D U . . .
H09Z H 0.135(3) 0.389(2) 0.1618(17) 0.036 Uiso 1 1 d D U . . .
O10W O 0.1775(2) 0.30180(19) 0.04495(13) 0.0325(6) Uani 1 1 d D . . . .
H10Y H 0.184(3) 0.260(2) 0.057(2) 0.049 Uiso 1 1 d D U . . .
H10Z H 0.2314(13) 0.3480(18) 0.056(2) 0.049 Uiso 1 1 d D U . . .
O11W O 0.21910(18) 0.70106(17) 0.25172(12) 0.0277(5) Uani 1 1 d D . . . .
H11Y H 0.245(3) 0.7543(11) 0.2748(15) 0.042 Uiso 1 1 d D U . . .
H11Z H 0.230(3) 0.704(3) 0.2186(10) 0.042 Uiso 1 1 d D U . . .
O12W O 0.49742(18) -0.26232(18) 0.22315(12) 0.0294(5) Uani 1 1 d D . . . .
H12Y H 0.464(2) -0.293(3) 0.1868(7) 0.044 Uiso 1 1 d D U . . .
H12Z H 0.5541(9) -0.234(3) 0.2256(18) 0.044 Uiso 1 1 d D U . . .
O13W O 0.66636(18) 0.57283(18) 0.46129(11) 0.0260(5) Uani 1 1 d D . . . .
H13Y H 0.695(3) 0.547(3) 0.4490(18) 0.039 Uiso 1 1 d D U . . .
H13Z H 0.647(3) 0.551(3) 0.4882(16) 0.039 Uiso 1 1 d D U . . .
O14W O 0.31134(18) 0.15385(18) 0.77063(11) 0.0269(5) Uani 1 1 d D . . . .
H14Y H 0.282(3) 0.150(3) 0.7352(7) 0.040 Uiso 1 1 d D U . . .
H14Z H 0.294(3) 0.177(3) 0.7958(13) 0.040 Uiso 1 1 d D U . . .
O15W O -0.21893(16) 0.02776(16) 0.21640(11) 0.0233(5) Uani 1 1 d D . . . .
H15Y H -0.254(2) 0.051(2) 0.210(2) 0.035 Uiso 1 1 d D U . . .
H15Z H -0.247(2) -0.0214(16) 0.225(2) 0.035 Uiso 1 1 d D U . . .
O16W O 0.4083(2) -0.15789(17) 0.20789(14) 0.0340(6) Uani 1 1 d D . . . .
H16Y H 0.444(2) -0.176(3) 0.226(2) 0.051 Uiso 1 1 d D U . . .
H16Z H 0.360(2) -0.2026(18) 0.1816(17) 0.051 Uiso 1 1 d D U . . .
O17W O 0.44508(19) 0.10699(18) 0.21199(14) 0.0326(6) Uani 1 1 d D . . . .
H17Y H 0.409(2) 0.126(3) 0.219(2) 0.049 Uiso 1 1 d D U . . .
H17Z H 0.5011(9) 0.147(2) 0.231(2) 0.049 Uiso 1 1 d D U . . .
O18W O 0.3714(2) -0.02840(19) 0.24218(12) 0.0309(5) Uani 1 1 d D . . . .
H18Y H 0.382(3) -0.011(3) 0.2799(4) 0.046 Uiso 1 1 d D U . . .
H18Z H 0.401(3) -0.056(3) 0.2361(18) 0.046 Uiso 1 1 d D U . . .
O19W O 0.6144(4) 0.1809(4) 0.2740(3) 0.0366(12) Uani 0.596(9) 1 d D . P C 1
H19Y H 0.650(4) 0.220(5) 0.3078(18) 0.055 Uiso 0.596(9) 1 d D U P C 1
H19Z H 0.647(4) 0.175(6) 0.253(3) 0.055 Uiso 0.596(9) 1 d D U P C 1
O20W O 0.6161(6) 0.2123(7) 0.2551(4) 0.0366(12) Uani 0.404(9) 1 d D . P C 2
H20Y H 0.651(7) 0.243(8) 0.291(2) 0.055 Uiso 0.404(9) 1 d D U P C 2
H20Z H 0.640(7) 0.184(7) 0.239(5) 0.055 Uiso 0.404(9) 1 d D U P C 2
C101 C 0.3792(2) 0.25048(19) 0.45023(13) 0.0159(5) Uani 1 1 d . . . . .
C102 C 0.4205(2) 0.2484(2) 0.40547(13) 0.0161(5) Uani 1 1 d . . . . .
C103 C 0.3629(2) 0.2016(2) 0.34602(14) 0.0198(6) Uani 1 1 d . . . . .
H103 H 0.390098 0.198140 0.315736 0.024 Uiso 1 1 calc R U . . .
C104 C 0.2668(2) 0.1601(2) 0.32970(15) 0.0218(6) Uani 1 1 d . . . . .
H104 H 0.229108 0.129431 0.288687 0.026 Uiso 1 1 calc R U . . .
C105 C 0.2262(2) 0.1635(2) 0.37372(15) 0.0214(6) Uani 1 1 d . . . . .
H105 H 0.160531 0.135598 0.363029 0.026 Uiso 1 1 calc R U . . .
C106 C 0.2824(2) 0.2080(2) 0.43348(15) 0.0193(5) Uani 1 1 d . . . . .
H106 H 0.254461 0.209655 0.463602 0.023 Uiso 1 1 calc R U . . .
C110 C 0.4348(2) 0.2983(2) 0.51570(14) 0.0188(5) Uani 1 1 d . . . . .
H11A H 0.491206 0.353945 0.519019 0.023 Uiso 1 1 calc R U . . .
H11B H 0.397496 0.316067 0.535334 0.023 Uiso 1 1 calc R U . . .
N111 N 0.46297(17) 0.24259(16) 0.54811(11) 0.0149(4) Uani 1 1 d . . . . .
C112 C 0.4143(2) 0.1539(2) 0.53839(13) 0.0162(5) Uani 1 1 d . . . . .
H112 H 0.356534 0.114233 0.507339 0.019 Uiso 1 1 calc R U . . .
N113 N 0.46014(17) 0.12991(16) 0.57943(11) 0.0162(4) Uani 1 1 d . . . . .
C114 C 0.5406(2) 0.2057(2) 0.61678(14) 0.0182(5) Uani 1 1 d . . . . .
H114 H 0.586298 0.208078 0.649958 0.022 Uiso 1 1 calc R U . . .
C115 C 0.5423(2) 0.27624(19) 0.59713(13) 0.0173(5) Uani 1 1 d . . . . .
H115 H 0.589359 0.337524 0.614060 0.021 Uiso 1 1 calc R U . . .
C116 C 0.4335(2) 0.0368(2) 0.58227(15) 0.0224(6) Uani 1 1 d . . . . .
H11C H 0.478893 0.020705 0.572384 0.027 Uiso 1 1 calc R U . . .
H11D H 0.371748 -0.005121 0.551565 0.027 Uiso 1 1 calc R U . . .
C117 C 0.4299(3) 0.0254(2) 0.64343(16) 0.0272(7) Uani 1 1 d . . . . .
H11E H 0.490513 0.070037 0.674295 0.033 Uiso 1 1 calc R U . . .
H11F H 0.420170 -0.035337 0.644324 0.033 Uiso 1 1 calc R U . . .
C118 C 0.3539(3) 0.0368(3) 0.6598(2) 0.0365(9) Uani 1 1 d . . . . .
H11G H 0.363284 0.040072 0.702927 0.044 Uiso 1 1 calc R U . . .
H11H H 0.359376 0.094660 0.654382 0.044 Uiso 1 1 calc R U . . .
C119 C 0.2568(3) -0.0382(4) 0.6227(3) 0.0517(12) Uani 1 1 d . . . . .
H11I H 0.211519 -0.028869 0.637575 0.078 Uiso 1 1 calc R U . . .
H11J H 0.251455 -0.096139 0.626240 0.078 Uiso 1 1 calc R U . . .
H11K H 0.244523 -0.038188 0.580345 0.078 Uiso 1 1 calc R U . . .
C120 C 0.5240(2) 0.2993(2) 0.41808(16) 0.0227(6) Uani 1 1 d . . . . .
H12A H 0.536117 0.293513 0.379333 0.027 Uiso 1 1 calc R U . . .
H12B H 0.547252 0.363890 0.436519 0.027 Uiso 1 1 calc R U . . .
N121 N 0.57667(17) 0.26807(17) 0.45838(11) 0.0155(4) Uani 1 1 d . . . . .
C122 C 0.6616(2) 0.3218(2) 0.49842(13) 0.0166(5) Uani 1 1 d . . . . .
H122 H 0.696542 0.385231 0.506308 0.020 Uiso 1 1 calc R U . . .
N123 N 0.68913(16) 0.27129(16) 0.52539(11) 0.0150(4) Uani 1 1 d . . . . .
C124 C 0.6204(2) 0.1822(2) 0.50118(14) 0.0179(5) Uani 1 1 d . . . . .
H124 H 0.622030 0.131982 0.512198 0.021 Uiso 1 1 calc R U . . .
C125 C 0.5501(2) 0.1802(2) 0.45870(14) 0.0175(5) Uani 1 1 d . . . . .
H125 H 0.493470 0.128187 0.433892 0.021 Uiso 1 1 calc R U . . .
C126 C 0.7787(2) 0.3046(2) 0.57315(14) 0.0201(6) Uani 1 1 d . . . . .
H12C H 0.767227 0.287727 0.609715 0.024 Uiso 1 1 calc R U . . .
H12D H 0.814311 0.371085 0.583669 0.024 Uiso 1 1 calc R U . . .
C127 C 0.8355(2) 0.2654(2) 0.55275(16) 0.0253(6) Uani 1 1 d . . . . .
H12E H 0.894045 0.287722 0.586368 0.030 Uiso 1 1 calc R U . . .
H12F H 0.800372 0.199059 0.544077 0.030 Uiso 1 1 calc R U . . .
C128 C 0.8594(2) 0.2880(3) 0.49731(17) 0.0334(8) Uani 1 1 d . . . . .
H12G H 0.801120 0.268538 0.464211 0.040 Uiso 1 1 calc R U . . .
H12H H 0.888657 0.253296 0.484220 0.040 Uiso 1 1 calc R U . . .
C129 C 0.9245(3) 0.3876(3) 0.5076(2) 0.0435(10) Uani 1 1 d . . . . .
H12I H 0.941200 0.396709 0.471364 0.065 Uiso 1 1 calc R U . . .
H12J H 0.980840 0.408406 0.541884 0.065 Uiso 1 1 calc R U . . .
H12K H 0.893299 0.421908 0.516121 0.065 Uiso 1 1 calc R U . . .
C201 C 0.6250(2) 0.37413(19) 0.06996(13) 0.0155(5) Uani 1 1 d . . . . .
C202 C 0.5792(2) 0.3578(2) 0.11261(14) 0.0187(5) Uani 1 1 d . . . . .
C203 C 0.6307(2) 0.3760(2) 0.17219(15) 0.0242(6) Uani 1 1 d . . . . .
H203 H 0.600001 0.365005 0.201212 0.029 Uiso 1 1 calc R U . . .
C204 C 0.7261(2) 0.4099(2) 0.19032(15) 0.0257(6) Uani 1 1 d . . . . .
H204 H 0.760154 0.421142 0.231238 0.031 Uiso 1 1 calc R U . . .
C205 C 0.7715(2) 0.4271(2) 0.14843(16) 0.0231(6) Uani 1 1 d . . . . .
H205 H 0.836939 0.451238 0.160583 0.028 Uiso 1 1 calc R U . . .
C206 C 0.7212(2) 0.4092(2) 0.08898(15) 0.0192(5) Uani 1 1 d . . . . .
H206 H 0.752699 0.420892 0.060380 0.023 Uiso 1 1 calc R U . . .
C210 C 0.5745(2) 0.3534(2) 0.00408(14) 0.0199(6) Uani 1 1 d . . . . .
H21A H 0.519143 0.361091 -0.000447 0.024 Uiso 1 1 calc R U . . .
H21B H 0.615744 0.396718 -0.013213 0.024 Uiso 1 1 calc R U . . .
N211 N 0.54502(17) 0.26073(17) -0.02980(11) 0.0157(4) Uani 1 1 d . . . . .
C212 C 0.58172(19) 0.20976(19) -0.01236(13) 0.0155(5) Uani 1 1 d . . . . .
H212 H 0.630417 0.226748 0.024151 0.019 Uiso 1 1 calc R U . . .
N213 N 0.53837(17) 0.13128(17) -0.05487(11) 0.0159(4) Uani 1 1 d . . . . .
C214 C 0.4719(2) 0.1322(2) -0.10096(14) 0.0212(6) Uani 1 1 d . . . . .
H214 H 0.431049 0.085006 -0.137001 0.025 Uiso 1 1 calc R U . . .
C215 C 0.4762(2) 0.2129(2) -0.08503(14) 0.0198(6) Uani 1 1 d . . . . .
H215 H 0.438631 0.232826 -0.107734 0.024 Uiso 1 1 calc R U . . .
C216 C 0.5597(2) 0.05748(19) -0.05338(14) 0.0174(5) Uani 1 1 d . . . . .
H21C H 0.501119 -0.000835 -0.070489 0.021 Uiso 1 1 calc R U . . .
H21D H 0.589381 0.062165 -0.010999 0.021 Uiso 1 1 calc R U . . .
C217 C 0.6240(2) 0.05981(19) -0.08893(14) 0.0175(5) Uani 1 1 d . . . . .
H21E H 0.597333 0.061898 -0.130053 0.021 Uiso 1 1 calc R U . . .
H21F H 0.628024 0.003795 -0.092754 0.021 Uiso 1 1 calc R U . . .
C218 C 0.7213(2) 0.1405(2) -0.05929(16) 0.0244(6) Uani 1 1 d . . . . .
H21G H 0.747310 0.138801 -0.017912 0.029 Uiso 1 1 calc R U . . .
H21H H 0.717116 0.196366 -0.055989 0.029 Uiso 1 1 calc R U . . .
C219 C 0.7874(2) 0.1433(2) -0.09370(18) 0.0268(7) Uani 1 1 d . . . . .
H21I H 0.849646 0.194164 -0.071081 0.040 Uiso 1 1 calc R U . . .
H21J H 0.765132 0.150654 -0.133424 0.040 Uiso 1 1 calc R U . . .
H21K H 0.789815 0.087075 -0.098726 0.040 Uiso 1 1 calc R U . . .
C220 C 0.4769(2) 0.3268(2) 0.09698(16) 0.0279(7) Uani 1 1 d . . . . .
H22A H 0.460189 0.323240 0.134099 0.033 Uiso 1 1 calc R U . . .
H22B H 0.464279 0.372017 0.081676 0.033 Uiso 1 1 calc R U . . .
N221 N 0.41765(17) 0.23848(18) 0.05145(12) 0.0193(5) Uani 1 1 d . . . . .
C222 C 0.3409(2) 0.2167(2) 0.00672(14) 0.0195(5) Uani 1 1 d . . . . .
H222 H 0.317167 0.256079 -0.001560 0.023 Uiso 1 1 calc R U . . .
N223 N 0.30313(17) 0.13126(17) -0.02433(11) 0.0171(5) Uani 1 1 d . . . . .
C224 C 0.3576(2) 0.0967(2) 0.00130(14) 0.0187(5) Uani 1 1 d . . . . .
H224 H 0.346914 0.037133 -0.012001 0.022 Uiso 1 1 calc R U . . .
C225 C 0.4292(2) 0.1637(2) 0.04907(14) 0.0202(6) Uani 1 1 d . . . . .
H225 H 0.477758 0.159911 0.075683 0.024 Uiso 1 1 calc R U . . .
C226 C 0.2149(2) 0.0818(2) -0.07525(14) 0.0234(6) Uani 1 1 d . . . . .
H22C H 0.217825 0.036766 -0.104455 0.028 Uiso 1 1 calc R U . . .
H22D H 0.205626 0.124337 -0.096148 0.028 Uiso 1 1 calc R U . . .
C227 C 0.1323(2) 0.0339(2) -0.05361(15) 0.0232(6) Uani 1 1 d . . . . .
H22E H 0.139097 0.075932 -0.017362 0.028 Uiso 1 1 calc R U . . .
H22F H 0.074409 0.018863 -0.085428 0.028 Uiso 1 1 calc R U . . .
C228 C 0.1229(2) -0.0519(2) -0.03842(16) 0.0275(7) Uani 1 1 d . . . . .
H22G H 0.114438 -0.094839 -0.074794 0.033 Uiso 1 1 calc R U . . .
H22H H 0.180889 -0.037429 -0.006970 0.033 Uiso 1 1 calc R U . . .
C229 C 0.0415(3) -0.0961(3) -0.01611(19) 0.0382(9) Uani 1 1 d . . . . .
H22I H 0.035884 -0.152637 -0.009152 0.057 Uiso 1 1 calc R U . . .
H22J H -0.015890 -0.108439 -0.046467 0.057 Uiso 1 1 calc R U . . .
H22K H 0.051843 -0.055589 0.021677 0.057 Uiso 1 1 calc R U . . .
O1 O -0.05155(15) 0.00820(15) 0.23266(10) 0.0175(4) Uani 1 1 d . . . . .
H1 H -0.058436 -0.037937 0.243581 0.026 Uiso 1 1 calc R U . . .
C10 C 0.00230(18) 0.17432(18) 0.21204(12) 0.0127(5) Uani 1 1 d . . . . .
H10A H 0.008004 0.214767 0.185775 0.015 Uiso 1 1 calc R U . . .
H10B H -0.064650 0.134219 0.204257 0.015 Uiso 1 1 calc R U . . .
C11 C 0.01857(18) 0.03498(18) 0.20928(12) 0.0120(4) Uani 1 1 d . . . . .
C12 C 0.05919(18) -0.01802(18) 0.19622(12) 0.0121(4) Uani 1 1 d . . . . .
C13 C 0.13160(19) 0.01577(18) 0.17310(12) 0.0138(5) Uani 1 1 d . . . . .
H13 H 0.160380 -0.018791 0.164477 0.017 Uiso 1 1 calc R U . . .
C14 C 0.16237(19) 0.10002(18) 0.16244(12) 0.0125(5) Uani 1 1 d . . . . .
C15 C 0.11916(18) 0.15029(18) 0.17368(12) 0.0129(5) Uani 1 1 d . . . . .
H15 H 0.139293 0.206900 0.165361 0.016 Uiso 1 1 calc R U . . .
C16 C 0.04678(18) 0.11815(18) 0.19700(12) 0.0122(4) Uani 1 1 d . . . . .
S1 S 0.26085(5) 0.14486(4) 0.13934(3) 0.01396(12) Uani 1 1 d D . . . .
O11 O 0.25834(17) 0.21558(16) 0.11305(12) 0.0178(4) Uani 0.9 1 d D . P D 1
O12 O 0.34291(16) 0.18654(16) 0.19581(11) 0.0175(4) Uani 0.9 1 d D . P D 1
O13 O 0.25783(18) 0.07163(16) 0.09964(12) 0.0176(5) Uani 0.9 1 d D . P D 1
O14 O 0.2323(15) 0.1730(15) 0.0859(7) 0.0178(4) Uani 0.1 1 d D . P D 2
O15 O 0.3344(11) 0.2267(10) 0.1879(8) 0.0175(4) Uani 0.1 1 d D . P D 2
O16 O 0.2877(16) 0.0782(12) 0.1249(11) 0.0176(5) Uani 0.1 1 d D . P D 2
O2 O -0.05872(13) -0.11217(13) 0.29579(9) 0.0142(4) Uani 1 1 d . . . . .
H2 H -0.077740 -0.102374 0.324213 0.021 Uiso 1 1 calc R U . . .
C20 C 0.02925(19) -0.10816(17) 0.20986(12) 0.0125(4) Uani 1 1 d . . . . .
H20A H -0.039073 -0.140577 0.200035 0.015 Uiso 1 1 calc R U . . .
H20B H 0.045769 -0.145199 0.184267 0.015 Uiso 1 1 calc R U . . .
C21 C 0.03251(18) -0.09122(17) 0.31882(12) 0.0119(4) Uani 1 1 d . . . . .
C22 C 0.07977(19) -0.06903(17) 0.38052(12) 0.0128(5) Uani 1 1 d . . . . .
C23 C 0.16962(19) -0.05692(18) 0.39785(12) 0.0136(5) Uani 1 1 d . . . . .
H23 H 0.202715 -0.042471 0.439447 0.016 Uiso 1 1 calc R U . . .
C24 C 0.21155(19) -0.06553(18) 0.35570(12) 0.0134(5) Uani 1 1 d . . . . .
C25 C 0.16518(19) -0.08345(18) 0.29464(12) 0.0133(5) Uani 1 1 d . . . . .
H25 H 0.194961 -0.087278 0.265935 0.016 Uiso 1 1 calc R U . . .
C26 C 0.07567(19) -0.09573(17) 0.27561(12) 0.0124(4) Uani 1 1 d . . . . .
S2 S 0.32229(5) -0.05691(5) 0.37819(3) 0.01464(12) Uani 1 1 d . . . . .
O21 O 0.35549(16) -0.03113(16) 0.44385(10) 0.0209(4) Uani 1 1 d . . . . .
O22 O 0.30947(16) -0.14492(15) 0.35098(11) 0.0219(4) Uani 1 1 d . . . . .
O23 O 0.38114(15) 0.01266(15) 0.35476(10) 0.0197(4) Uani 1 1 d . . . . .
O3 O -0.02826(15) 0.04269(14) 0.37814(9) 0.0170(4) Uani 1 1 d . . . . .
H3 H -0.043483 0.077610 0.363495 0.026 Uiso 1 1 calc R U . . .
C30 C 0.03847(19) -0.05801(18) 0.42911(12) 0.0137(5) Uani 1 1 d . . . . .
H30A H -0.029998 -0.088771 0.410559 0.016 Uiso 1 1 calc R U . . .
H30B H 0.053231 -0.088280 0.459022 0.016 Uiso 1 1 calc R U . . .
C31 C 0.03540(18) 0.08794(18) 0.43406(12) 0.0130(5) Uani 1 1 d . . . . .
C32 C 0.06198(19) 0.17654(18) 0.46351(12) 0.0132(5) Uani 1 1 d . . . . .
C33 C 0.12770(18) 0.21606(18) 0.52173(12) 0.0130(5) Uani 1 1 d . . . . .
H33 H 0.147218 0.276264 0.542454 0.016 Uiso 1 1 calc R U . . .
C34 C 0.16457(19) 0.16808(18) 0.54943(12) 0.0132(5) Uani 1 1 d . . . . .
C35 C 0.13722(19) 0.07977(18) 0.51942(12) 0.0135(5) Uani 1 1 d . . . . .
H35 H 0.162951 0.047579 0.538719 0.016 Uiso 1 1 calc R U . . .
C36 C 0.07272(19) 0.03872(18) 0.46159(12) 0.0131(5) Uani 1 1 d . . . . .
S3 S 0.24209(5) 0.21478(5) 0.62385(3) 0.01341(12) Uani 1 1 d . . . . .
O31 O 0.24606(15) 0.29959(15) 0.64742(10) 0.0198(4) Uani 1 1 d . . . . .
O32 O 0.20368(15) 0.14883(15) 0.65613(10) 0.0197(4) Uani 1 1 d . . . . .
O33 O 0.33035(14) 0.22513(15) 0.61921(10) 0.0197(4) Uani 1 1 d . . . . .
O4 O -0.07685(14) 0.13917(14) 0.31297(9) 0.0154(4) Uani 1 1 d . . . . .
H4 H -0.101738 0.111099 0.276097 0.023 Uiso 1 1 calc R U . . .
C40 C 0.02198(19) 0.22929(19) 0.43366(12) 0.0142(5) Uani 1 1 d . . . . .
H40A H 0.036759 0.283444 0.464450 0.017 Uiso 1 1 calc R U . . .
H40B H -0.046505 0.191727 0.416465 0.017 Uiso 1 1 calc R U . . .
C41 C 0.01013(18) 0.20838(18) 0.32303(13) 0.0129(5) Uani 1 1 d . . . . .
C42 C 0.04872(18) 0.22992(18) 0.27756(12) 0.0128(5) Uani 1 1 d . . . . .
C43 C 0.13800(19) 0.30486(18) 0.29457(12) 0.0139(5) Uani 1 1 d . . . . .
H43 H 0.165761 0.321340 0.264737 0.017 Uiso 1 1 calc R U . . .
C44 C 0.18580(19) 0.35480(18) 0.35426(12) 0.0137(5) Uani 1 1 d . . . . .
C45 C 0.14766(19) 0.33175(18) 0.39918(13) 0.0142(5) Uani 1 1 d . . . . .
H45 H 0.181484 0.366449 0.440080 0.017 Uiso 1 1 calc R U . . .
C46 C 0.06021(19) 0.25801(18) 0.38387(12) 0.0132(5) Uani 1 1 d . . . . .
S4 S 0.29512(5) 0.45173(5) 0.37572(3) 0.01629(13) Uani 1 1 d . . . . .
O41 O 0.32499(15) 0.45274(15) 0.32259(10) 0.0187(4) Uani 1 1 d . . . . .
O42 O 0.28207(18) 0.52800(15) 0.39402(11) 0.0255(5) Uani 1 1 d . . . . .
O43 O 0.35839(16) 0.44409(17) 0.42557(11) 0.0265(5) Uani 1 1 d . . . . .
O5 O 1.04504(14) 0.58329(14) 0.28865(10) 0.0172(4) Uani 1 1 d . . . . .
H5 H 1.045133 0.624889 0.274068 0.026 Uiso 1 1 calc R U . . .
C50 C 0.9441(2) 0.68293(19) 0.30354(14) 0.0174(5) Uani 1 1 d . . . . .
H50A H 0.921475 0.714980 0.327734 0.021 Uiso 1 1 calc R U . . .
H50B H 1.012362 0.720908 0.315584 0.021 Uiso 1 1 calc R U . . .
C51 C 0.97129(18) 0.54862(18) 0.30866(12) 0.0122(4) Uani 1 1 d . . . . .
C52 C 0.94716(18) 0.46472(18) 0.31954(12) 0.0125(4) Uani 1 1 d . . . . .
C53 C 0.87458(19) 0.42757(18) 0.34196(12) 0.0130(5) Uani 1 1 d . . . . .
H53 H 0.858089 0.371204 0.350213 0.016 Uiso 1 1 calc R U . . .
C54 C 0.82577(18) 0.47190(18) 0.35248(12) 0.0132(5) Uani 1 1 d . . . . .
C55 C 0.8498(2) 0.55498(19) 0.34111(13) 0.0153(5) Uani 1 1 d . . . . .
H55 H 0.816534 0.585130 0.348862 0.018 Uiso 1 1 calc R U . . .
C56 C 0.92236(19) 0.59448(18) 0.31846(13) 0.0140(5) Uani 1 1 d . . . . .
S5 S 0.72879(5) 0.41944(5) 0.37637(3) 0.01540(12) Uani 1 1 d . . . . .
O51 O 0.71353(16) 0.32922(15) 0.37604(11) 0.0216(4) Uani 1 1 d . . . . .
O52 O 0.75094(16) 0.47512(16) 0.43609(10) 0.0220(4) Uani 1 1 d . . . . .
O53 O 0.65089(15) 0.41672(16) 0.33197(11) 0.0216(4) Uani 1 1 d . . . . .
O6 O 1.06885(14) 0.45470(15) 0.19977(10) 0.0178(4) Uani 1 1 d . . . . .
H6 H 1.092557 0.483462 0.236499 0.027 Uiso 1 1 calc R U . . .
C60 C 0.99409(18) 0.41223(18) 0.30141(12) 0.0125(4) Uani 1 1 d . . . . .
H60A H 1.060400 0.454267 0.308683 0.015 Uiso 1 1 calc R U . . .
H60B H 0.990744 0.369954 0.326048 0.015 Uiso 1 1 calc R U . . .
C61 C 0.98175(18) 0.38544(18) 0.18908(13) 0.0129(5) Uani 1 1 d . . . . .
C62 C 0.93037(19) 0.33994(18) 0.12767(12) 0.0138(5) Uani 1 1 d . . . . .
C63 C 0.8422(2) 0.26612(18) 0.11280(12) 0.0142(5) Uani 1 1 d . . . . .
H63 H 0.806325 0.234415 0.071630 0.017 Uiso 1 1 calc R U . . .
C64 C 0.80608(19) 0.23822(18) 0.15776(12) 0.0133(5) Uani 1 1 d . . . . .
C65 C 0.85708(19) 0.28472(18) 0.21761(12) 0.0134(5) Uani 1 1 d . . . . .
H65 H 0.831563 0.265112 0.247768 0.016 Uiso 1 1 calc R U . . .
C66 C 0.94557(18) 0.36015(18) 0.23494(12) 0.0120(4) Uani 1 1 d . . . . .
S6 S 0.69249(5) 0.14514(5) 0.13584(3) 0.01478(12) Uani 1 1 d . . . . .
O61 O 0.68175(15) 0.12039(14) 0.19149(10) 0.0184(4) Uani 1 1 d . . . . .
O62 O 0.62877(15) 0.17585(16) 0.11052(11) 0.0244(5) Uani 1 1 d . . . . .
O63 O 0.68959(17) 0.07483(15) 0.09235(11) 0.0244(5) Uani 1 1 d . . . . .
O7 O 1.02888(15) 0.55817(14) 0.13648(9) 0.0172(4) Uani 1 1 d . . . . .
H7 H 1.045999 0.522542 0.148052 0.026 Uiso 1 1 calc R U . . .
C70 C 0.9684(2) 0.37056(19) 0.07825(12) 0.0139(5) Uani 1 1 d . . . . .
H70A H 1.037101 0.405816 0.095354 0.017 Uiso 1 1 calc R U . . .
H70B H 0.951779 0.316786 0.046327 0.017 Uiso 1 1 calc R U . . .
C71 C 0.96386(19) 0.51644(18) 0.08040(12) 0.0135(5) Uani 1 1 d . . . . .
C72 C 0.9293(2) 0.56846(19) 0.05472(13) 0.0162(5) Uani 1 1 d . . . . .
C73 C 0.8647(2) 0.53075(19) -0.00336(13) 0.0154(5) Uani 1 1 d . . . . .
H73 H 0.841222 0.565193 -0.021645 0.018 Uiso 1 1 calc R U . . .
C74 C 0.83454(19) 0.44230(18) -0.03461(12) 0.0134(5) Uani 1 1 d . . . . .
C75 C 0.86799(19) 0.39116(18) -0.00821(12) 0.0136(5) Uani 1 1 d . . . . .
H75 H 0.846556 0.330912 -0.029963 0.016 Uiso 1 1 calc R U . . .
C76 C 0.93281(19) 0.42724(18) 0.04998(12) 0.0126(5) Uani 1 1 d . . . . .
S7 S 0.75392(5) 0.39728(5) -0.10838(3) 0.01455(12) Uani 1 1 d . . . . .
O71 O 0.75189(17) 0.31428(15) -0.13474(10) 0.0220(4) Uani 1 1 d . . . . .
O72 O 0.66343(15) 0.38068(17) -0.10348(11) 0.0237(5) Uani 1 1 d . . . . .
O73 O 0.78859(15) 0.46635(15) -0.13877(10) 0.0203(4) Uani 1 1 d . . . . .
O8 O 1.03920(14) 0.69169(14) 0.22005(10) 0.0163(4) Uani 1 1 d . . . . .
H8 H 1.052016 0.664917 0.194204 0.024 Uiso 1 1 calc R U . . .
C80 C 0.9602(3) 0.6631(2) 0.09016(14) 0.0229(6) Uani 1 1 d . . . . .
H80A H 0.948248 0.696684 0.061929 0.027 Uiso 1 1 calc R U . . .
H80B H 1.027910 0.694317 0.112059 0.027 Uiso 1 1 calc R U . . .
C81 C 0.94890(19) 0.67394(18) 0.19649(13) 0.0145(5) Uani 1 1 d . . . . .
C82 C 0.9011(2) 0.67217(18) 0.23733(14) 0.0162(5) Uani 1 1 d . . . . .
C83 C 0.8116(2) 0.6605(2) 0.21565(17) 0.0232(6) Uani 1 1 d . . . . .
H83 H 0.777545 0.659378 0.242373 0.028 Uiso 1 1 calc R U . . .
C84 C 0.7726(2) 0.6506(2) 0.15530(18) 0.0283(8) Uani 1 1 d D . . . .
C85 C 0.8202(2) 0.6509(2) 0.11540(16) 0.0272(7) Uani 1 1 d . . . . .
H85 H 0.791614 0.642840 0.073993 0.033 Uiso 1 1 calc R U . . .
C86 C 0.9093(2) 0.66298(19) 0.13515(14) 0.0198(6) Uani 1 1 d . . . . .
S8 S 0.65839(13) 0.64237(13) 0.13893(10) 0.0170(3) Uani 0.5 1 d D . P A 1
O81 O 0.6304(3) 0.6476(4) 0.1923(2) 0.0283(11) Uani 0.5 1 d . U P A 1
O82 O 0.6869(7) 0.7380(7) 0.1293(4) 0.0197(16) Uani 0.5 1 d . U P A 1
O83 O 0.5955(3) 0.5559(3) 0.0932(2) 0.0213(9) Uani 0.5 1 d . U P A 1
S8' S 0.66710(15) 0.64536(16) 0.11815(10) 0.0194(4) Uani 0.5 1 d D . P A 2
O84 O 0.6326(3) 0.6008(4) 0.0530(2) 0.0274(10) Uani 0.5 1 d . U P A 2
O85 O 0.6073(4) 0.5963(5) 0.1492(3) 0.0419(15) Uani 0.5 1 d . U P A 2
O86 O 0.6700(8) 0.7173(8) 0.1137(5) 0.038(3) Uani 0.5 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O05W 2.290(2) . ?
Er1 O07W 2.297(2) . ?
Er1 O03W 2.301(2) . ?
Er1 O01W 2.341(2) . ?
Er1 O02W 2.355(2) . ?
Er1 O06W 2.363(2) . ?
Er1 O04W 2.369(2) . ?
Er1 O41 2.375(2) . ?
Na1 O83 2.328(7) 2_665 ?
Na1 Na1 2.361(11) 2_665 ?
Na1 O83 2.641(7) . ?
O01W H01Y 0.851(5) . ?
O01W H01Z 0.850(5) . ?
O02W H02Y 0.848(5) . ?
O02W H02Z 0.850(5) . ?
O03W H03Y 0.849(5) . ?
O03W H03Z 0.851(5) . ?
O04W H04Y 0.852(5) . ?
O04W H04Z 0.848(5) . ?
O05W H05Y 0.848(5) . ?
O05W H05Z 0.850(5) . ?
O06W H06Y 0.852(5) . ?
O06W H06Z 0.852(5) . ?
O07W H07Y 0.851(5) . ?
O07W H07Z 0.853(5) . ?
O08W H08Y 0.852(5) . ?
O08W H08Z 0.852(5) . ?
O09W H09Y 0.849(5) . ?
O09W H09Z 0.850(5) . ?
O10W H10Y 0.852(5) . ?
O10W H10Z 0.854(5) . ?
O11W H11Y 0.851(5) . ?
O11W H11Z 0.851(5) . ?
O12W H12Y 0.850(5) . ?
O12W H12Z 0.850(5) . ?
O13W H13Y 0.851(5) . ?
O13W H13Z 0.851(5) . ?
O14W H14Y 0.850(5) . ?
O14W H14Z 0.850(5) . ?
O15W H15Y 0.849(5) . ?
O15W H15Z 0.849(5) . ?
O16W H16Y 0.850(5) . ?
O16W H16Z 0.851(5) . ?
O17W H17Y 0.849(5) . ?
O17W H17Z 0.850(5) . ?
O18W H18Y 0.851(5) . ?
O18W H18Z 0.851(5) . ?
O19W H19Y 0.850(5) . ?
O19W H19Z 0.850(5) . ?
O20W H20Y 0.850(5) . ?
O20W H20Z 0.850(5) . ?
C101 C106 1.397(4) . ?
C101 C102 1.409(4) . ?
C101 C110 1.501(4) . ?
C102 C103 1.392(4) . ?
C102 C120 1.508(4) . ?
C103 C104 1.387(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.389(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.388(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C110 N111 1.480(4) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
N111 C112 1.332(4) . ?
N111 C115 1.377(4) . ?
C112 N113 1.331(4) . ?
C112 H112 0.9500 . ?
N113 C114 1.376(4) . ?
N113 C116 1.480(4) . ?
C114 C115 1.356(4) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 C117 1.507(5) . ?
C116 H11C 0.9900 . ?
C116 H11D 0.9900 . ?
C117 C118 1.513(5) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C118 C119 1.512(7) . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 N121 1.476(4) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
N121 C122 1.333(4) . ?
N121 C125 1.379(4) . ?
C122 N123 1.328(4) . ?
C122 H122 0.9500 . ?
N123 C124 1.381(4) . ?
N123 C126 1.474(4) . ?
C124 C125 1.355(4) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C127 1.522(4) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C127 C128 1.520(5) . ?
C127 H12E 0.9900 . ?
C127 H12F 0.9900 . ?
C128 C129 1.522(6) . ?
C128 H12G 0.9900 . ?
C128 H12H 0.9900 . ?
C129 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C201 C206 1.398(4) . ?
C201 C202 1.403(4) . ?
C201 C210 1.503(4) . ?
C202 C203 1.387(5) . ?
C202 C220 1.505(4) . ?
C203 C204 1.388(5) . ?
C203 H203 0.9500 . ?
C204 C205 1.384(5) . ?
C204 H204 0.9500 . ?
C205 C206 1.379(5) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C210 N211 1.479(4) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
N211 C212 1.341(4) . ?
N211 C215 1.377(4) . ?
C212 N213 1.332(4) . ?
C212 H212 0.9500 . ?
N213 C214 1.386(4) . ?
N213 C216 1.470(4) . ?
C214 C215 1.352(5) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C216 C217 1.520(4) . ?
C216 H21C 0.9900 . ?
C216 H21D 0.9900 . ?
C217 C218 1.522(4) . ?
C217 H21E 0.9900 . ?
C217 H21F 0.9900 . ?
C218 C219 1.523(4) . ?
C218 H21G 0.9900 . ?
C218 H21H 0.9900 . ?
C219 H21I 0.9800 . ?
C219 H21J 0.9800 . ?
C219 H21K 0.9800 . ?
C220 N221 1.473(4) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
N221 C222 1.334(4) . ?
N221 C225 1.380(4) . ?
C222 N223 1.327(4) . ?
C222 H222 0.9500 . ?
N223 C224 1.381(4) . ?
N223 C226 1.474(4) . ?
C224 C225 1.359(4) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C226 C227 1.534(5) . ?
C226 H22C 0.9900 . ?
C226 H22D 0.9900 . ?
C227 C228 1.520(5) . ?
C227 H22E 0.9900 . ?
C227 H22F 0.9900 . ?
C228 C229 1.519(5) . ?
C228 H22G 0.9900 . ?
C228 H22H 0.9900 . ?
C229 H22I 0.9800 . ?
C229 H22J 0.9800 . ?
C229 H22K 0.9800 . ?
O1 C11 1.357(3) . ?
O1 H1 0.8400 . ?
C10 C42 1.516(4) . ?
C10 C16 1.517(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.398(4) . ?
C11 C12 1.406(4) . ?
C12 C13 1.390(4) . ?
C12 C20 1.519(4) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 S1 1.764(3) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
S1 O13 1.435(2) . ?
S1 O16 1.437(9) . ?
S1 O11 1.460(2) . ?
S1 O14 1.478(9) . ?
S1 O15 1.481(9) . ?
S1 O12 1.493(2) . ?
O2 C21 1.374(3) . ?
O2 H2 0.8400 . ?
C20 C26 1.513(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.400(4) . ?
C21 C26 1.406(4) . ?
C22 C23 1.395(4) . ?
C22 C30 1.514(4) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(4) . ?
C24 S2 1.763(3) . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
S2 O21 1.456(2) . ?
S2 O22 1.458(2) . ?
S2 O23 1.466(2) . ?
O3 C31 1.354(3) . ?
O3 H3 0.8400 . ?
C30 C36 1.510(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.401(4) . ?
C31 C36 1.410(4) . ?
C32 C33 1.402(4) . ?
C32 C40 1.515(4) . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(4) . ?
C34 S3 1.756(3) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
S3 O31 1.453(2) . ?
S3 O33 1.463(2) . ?
S3 O32 1.463(2) . ?
O4 C41 1.367(3) . ?
O4 H4 0.8400 . ?
C40 C46 1.521(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.403(4) . ?
C41 C46 1.406(4) . ?
C42 C43 1.405(4) . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(4) . ?
C44 S4 1.757(3) . ?
C45 C46 1.382(4) . ?
C45 H45 0.9500 . ?
S4 O42 1.449(2) . ?
S4 O41 1.466(2) . ?
S4 O43 1.467(2) . ?
O5 C51 1.362(3) . ?
O5 H5 0.8400 . ?
C50 C82 1.518(4) . ?
C50 C56 1.520(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.401(4) . ?
C51 C56 1.408(4) . ?
C52 C53 1.388(4) . ?
C52 C60 1.523(4) . ?
C53 C54 1.389(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.393(4) . ?
C54 S5 1.769(3) . ?
C55 C56 1.396(4) . ?
C55 H55 0.9500 . ?
S5 O52 1.455(2) . ?
S5 O51 1.458(2) . ?
S5 O53 1.466(2) . ?
O6 C61 1.366(3) . ?
O6 H6 0.8400 . ?
C60 C66 1.521(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.404(4) . ?
C61 C62 1.407(4) . ?
C62 C63 1.391(4) . ?
C62 C70 1.520(4) . ?
C63 C64 1.395(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(4) . ?
C64 S6 1.772(3) . ?
C65 C66 1.400(4) . ?
C65 H65 0.9500 . ?
S6 O63 1.449(2) . ?
S6 O62 1.451(2) . ?
S6 O61 1.474(2) . ?
O7 C71 1.361(3) . ?
O7 H7 0.8400 . ?
C70 C76 1.514(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.397(4) . ?
C71 C72 1.405(4) . ?
C72 C73 1.393(4) . ?
C72 C80 1.512(4) . ?
C73 C74 1.395(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(4) . ?
C74 S7 1.763(3) . ?
C75 C76 1.397(4) . ?
C75 H75 0.9500 . ?
S7 O73 1.455(2) . ?
S7 O71 1.458(2) . ?
S7 O72 1.471(2) . ?
O8 C81 1.378(3) . ?
O8 H8 0.8400 . ?
C80 C86 1.523(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.398(4) . ?
C81 C86 1.402(4) . ?
C82 C83 1.399(4) . ?
C83 C84 1.383(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.382(6) . ?
C84 S8' 1.759(4) . ?
C84 S8 1.823(4) . ?
C85 C86 1.385(5) . ?
C85 H85 0.9500 . ?
S8 O81 1.459(5) . ?
S8 O83 1.461(5) . ?
S8 O82 1.570(12) . ?
S8' O86 1.241(14) . ?
S8' O85 1.439(5) . ?
S8' O84 1.473(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O05W Er1 O07W 86.33(9) . . ?
O05W Er1 O03W 140.23(8) . . ?
O07W Er1 O03W 76.79(9) . . ?
O05W Er1 O01W 85.43(9) . . ?
O07W Er1 O01W 146.54(8) . . ?
O03W Er1 O01W 127.13(9) . . ?
O05W Er1 O02W 146.10(8) . . ?
O07W Er1 O02W 90.70(9) . . ?
O03W Er1 O02W 70.80(8) . . ?
O01W Er1 O02W 78.64(9) . . ?
O05W Er1 O06W 74.47(8) . . ?
O07W Er1 O06W 73.15(9) . . ?
O03W Er1 O06W 131.45(8) . . ?
O01W Er1 O06W 73.39(9) . . ?
O02W Er1 O06W 72.37(8) . . ?
O05W Er1 O04W 68.88(8) . . ?
O07W Er1 O04W 79.33(8) . . ?
O03W Er1 O04W 72.70(8) . . ?
O01W Er1 O04W 126.82(9) . . ?
O02W Er1 O04W 143.45(8) . . ?
O06W Er1 O04W 135.06(8) . . ?
O05W Er1 O41 98.90(8) . . ?
O07W Er1 O41 143.99(8) . . ?
O03W Er1 O41 76.74(8) . . ?
O01W Er1 O41 69.42(8) . . ?
O02W Er1 O41 103.08(8) . . ?
O06W Er1 O41 142.65(8) . . ?
O04W Er1 O41 69.77(8) . . ?
O83 Na1 Na1 68.6(3) 2_665 2_665 ?
O83 Na1 O83 123.7(2) 2_665 . ?
Na1 Na1 O83 55.1(2) 2_665 . ?
Er1 O01W H01Y 125.1(9) . . ?
Er1 O01W H01Z 125.5(9) . . ?
H01Y O01W H01Z 109.4(13) . . ?
Er1 O02W H02Y 125.1(10) . . ?
Er1 O02W H02Z 124.4(10) . . ?
H02Y O02W H02Z 109.3(13) . . ?
Er1 O03W H03Y 123.2(12) . . ?
Er1 O03W H03Z 122.6(12) . . ?
H03Y O03W H03Z 109.7(13) . . ?
Er1 O04W H04Y 119.6(14) . . ?
Er1 O04W H04Z 120.5(15) . . ?
H04Y O04W H04Z 109.3(13) . . ?
Er1 O05W H05Y 124.5(10) . . ?
Er1 O05W H05Z 123.4(10) . . ?
H05Y O05W H05Z 110.2(13) . . ?
Er1 O06W H06Y 122.4(13) . . ?
Er1 O06W H06Z 122.7(13) . . ?
H06Y O06W H06Z 108.4(13) . . ?
Er1 O07W H07Y 108(2) . . ?
Er1 O07W H07Z 107(2) . . ?
H07Y O07W H07Z 109.0(13) . . ?
H08Y O08W H08Z 109.2(13) . . ?
H09Y O09W H09Z 109.9(13) . . ?
H10Y O10W H10Z 107.9(13) . . ?
H11Y O11W H11Z 108.7(13) . . ?
H12Y O12W H12Z 109.5(13) . . ?
H13Y O13W H13Z 109.0(13) . . ?
H14Y O14W H14Z 108.9(13) . . ?
H15Y O15W H15Z 109.3(13) . . ?
H16Y O16W H16Z 109.5(13) . . ?
H17Y O17W H17Z 109.7(13) . . ?
H18Y O18W H18Z 108.8(13) . . ?
H19Y O19W H19Z 109.4(14) . . ?
H20Y O20W H20Z 109.4(14) . . ?
C106 C101 C102 119.3(3) . . ?
C106 C101 C110 117.9(3) . . ?
C102 C101 C110 122.8(3) . . ?
C103 C102 C101 118.4(3) . . ?
C103 C102 C120 118.2(3) . . ?
C101 C102 C120 123.2(3) . . ?
C104 C103 C102 121.9(3) . . ?
C104 C103 H103 119.0 . . ?
C102 C103 H103 119.0 . . ?
C103 C104 C105 119.5(3) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C106 C105 C104 119.5(3) . . ?
C106 C105 H105 120.3 . . ?
C104 C105 H105 120.3 . . ?
C105 C106 C101 121.3(3) . . ?
C105 C106 H106 119.3 . . ?
C101 C106 H106 119.3 . . ?
N111 C110 C101 113.0(2) . . ?
N111 C110 H11A 109.0 . . ?
C101 C110 H11A 109.0 . . ?
N111 C110 H11B 109.0 . . ?
C101 C110 H11B 109.0 . . ?
H11A C110 H11B 107.8 . . ?
C112 N111 C115 108.4(2) . . ?
C112 N111 C110 126.8(3) . . ?
C115 N111 C110 124.6(2) . . ?
N113 C112 N111 108.7(3) . . ?
N113 C112 H112 125.7 . . ?
N111 C112 H112 125.7 . . ?
C112 N113 C114 108.8(3) . . ?
C112 N113 C116 126.2(3) . . ?
C114 N113 C116 124.9(3) . . ?
C115 C114 N113 106.8(3) . . ?
C115 C114 H114 126.6 . . ?
N113 C114 H114 126.6 . . ?
C114 C115 N111 107.3(3) . . ?
C114 C115 H115 126.3 . . ?
N111 C115 H115 126.3 . . ?
N113 C116 C117 112.5(3) . . ?
N113 C116 H11C 109.1 . . ?
C117 C116 H11C 109.1 . . ?
N113 C116 H11D 109.1 . . ?
C117 C116 H11D 109.1 . . ?
H11C C116 H11D 107.8 . . ?
C116 C117 C118 113.6(3) . . ?
C116 C117 H11E 108.9 . . ?
C118 C117 H11E 108.9 . . ?
C116 C117 H11F 108.9 . . ?
C118 C117 H11F 108.9 . . ?
H11E C117 H11F 107.7 . . ?
C119 C118 C117 113.8(4) . . ?
C119 C118 H11G 108.8 . . ?
C117 C118 H11G 108.8 . . ?
C119 C118 H11H 108.8 . . ?
C117 C118 H11H 108.8 . . ?
H11G C118 H11H 107.7 . . ?
C118 C119 H11I 109.5 . . ?
C118 C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
N121 C120 C102 114.0(2) . . ?
N121 C120 H12A 108.7 . . ?
C102 C120 H12A 108.7 . . ?
N121 C120 H12B 108.7 . . ?
C102 C120 H12B 108.7 . . ?
H12A C120 H12B 107.6 . . ?
C122 N121 C125 108.9(2) . . ?
C122 N121 C120 124.3(3) . . ?
C125 N121 C120 126.7(3) . . ?
N123 C122 N121 108.3(3) . . ?
N123 C122 H122 125.9 . . ?
N121 C122 H122 125.9 . . ?
C122 N123 C124 109.0(2) . . ?
C122 N123 C126 125.7(3) . . ?
C124 N123 C126 125.3(3) . . ?
C125 C124 N123 106.9(3) . . ?
C125 C124 H124 126.6 . . ?
N123 C124 H124 126.6 . . ?
C124 C125 N121 106.9(3) . . ?
C124 C125 H125 126.6 . . ?
N121 C125 H125 126.6 . . ?
N123 C126 C127 111.1(3) . . ?
N123 C126 H12C 109.4 . . ?
C127 C126 H12C 109.4 . . ?
N123 C126 H12D 109.4 . . ?
C127 C126 H12D 109.4 . . ?
H12C C126 H12D 108.0 . . ?
C128 C127 C126 114.6(3) . . ?
C128 C127 H12E 108.6 . . ?
C126 C127 H12E 108.6 . . ?
C128 C127 H12F 108.6 . . ?
C126 C127 H12F 108.6 . . ?
H12E C127 H12F 107.6 . . ?
C127 C128 C129 113.7(3) . . ?
C127 C128 H12G 108.8 . . ?
C129 C128 H12G 108.8 . . ?
C127 C128 H12H 108.8 . . ?
C129 C128 H12H 108.8 . . ?
H12G C128 H12H 107.7 . . ?
C128 C129 H12I 109.5 . . ?
C128 C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
C128 C129 H12K 109.5 . . ?
H12I C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
C206 C201 C202 119.0(3) . . ?
C206 C201 C210 118.2(3) . . ?
C202 C201 C210 122.8(3) . . ?
C203 C202 C201 119.0(3) . . ?
C203 C202 C220 118.4(3) . . ?
C201 C202 C220 122.5(3) . . ?
C202 C203 C204 121.4(3) . . ?
C202 C203 H203 119.3 . . ?
C204 C203 H203 119.3 . . ?
C205 C204 C203 119.6(3) . . ?
C205 C204 H204 120.2 . . ?
C203 C204 H204 120.2 . . ?
C206 C205 C204 119.7(3) . . ?
C206 C205 H205 120.1 . . ?
C204 C205 H205 120.1 . . ?
C205 C206 C201 121.3(3) . . ?
C205 C206 H206 119.4 . . ?
C201 C206 H206 119.4 . . ?
N211 C210 C201 112.0(2) . . ?
N211 C210 H21A 109.2 . . ?
C201 C210 H21A 109.2 . . ?
N211 C210 H21B 109.2 . . ?
C201 C210 H21B 109.2 . . ?
H21A C210 H21B 107.9 . . ?
C212 N211 C215 108.6(2) . . ?
C212 N211 C210 125.8(3) . . ?
C215 N211 C210 125.6(2) . . ?
N213 C212 N211 108.5(3) . . ?
N213 C212 H212 125.8 . . ?
N211 C212 H212 125.8 . . ?
C212 N213 C214 108.5(2) . . ?
C212 N213 C216 125.4(2) . . ?
C214 N213 C216 126.1(3) . . ?
C215 C214 N213 107.1(3) . . ?
C215 C214 H214 126.4 . . ?
N213 C214 H214 126.4 . . ?
C214 C215 N211 107.3(3) . . ?
C214 C215 H215 126.4 . . ?
N211 C215 H215 126.4 . . ?
N213 C216 C217 111.6(2) . . ?
N213 C216 H21C 109.3 . . ?
C217 C216 H21C 109.3 . . ?
N213 C216 H21D 109.3 . . ?
C217 C216 H21D 109.3 . . ?
H21C C216 H21D 108.0 . . ?
C216 C217 C218 112.4(2) . . ?
C216 C217 H21E 109.1 . . ?
C218 C217 H21E 109.1 . . ?
C216 C217 H21F 109.1 . . ?
C218 C217 H21F 109.1 . . ?
H21E C217 H21F 107.8 . . ?
C217 C218 C219 113.3(3) . . ?
C217 C218 H21G 108.9 . . ?
C219 C218 H21G 108.9 . . ?
C217 C218 H21H 108.9 . . ?
C219 C218 H21H 108.9 . . ?
H21G C218 H21H 107.7 . . ?
C218 C219 H21I 109.5 . . ?
C218 C219 H21J 109.5 . . ?
H21I C219 H21J 109.5 . . ?
C218 C219 H21K 109.5 . . ?
H21I C219 H21K 109.5 . . ?
H21J C219 H21K 109.5 . . ?
N221 C220 C202 113.3(3) . . ?
N221 C220 H22A 108.9 . . ?
C202 C220 H22A 108.9 . . ?
N221 C220 H22B 108.9 . . ?
C202 C220 H22B 108.9 . . ?
H22A C220 H22B 107.7 . . ?
C222 N221 C225 108.6(3) . . ?
C222 N221 C220 125.0(3) . . ?
C225 N221 C220 126.4(3) . . ?
N223 C222 N221 108.9(3) . . ?
N223 C222 H222 125.5 . . ?
N221 C222 H222 125.5 . . ?
C222 N223 C224 108.5(3) . . ?
C222 N223 C226 124.7(3) . . ?
C224 N223 C226 126.7(3) . . ?
C225 C224 N223 107.3(3) . . ?
C225 C224 H224 126.4 . . ?
N223 C224 H224 126.4 . . ?
C224 C225 N221 106.7(3) . . ?
C224 C225 H225 126.6 . . ?
N221 C225 H225 126.6 . . ?
N223 C226 C227 111.2(3) . . ?
N223 C226 H22C 109.4 . . ?
C227 C226 H22C 109.4 . . ?
N223 C226 H22D 109.4 . . ?
C227 C226 H22D 109.4 . . ?
H22C C226 H22D 108.0 . . ?
C228 C227 C226 114.1(3) . . ?
C228 C227 H22E 108.7 . . ?
C226 C227 H22E 108.7 . . ?
C228 C227 H22F 108.7 . . ?
C226 C227 H22F 108.7 . . ?
H22E C227 H22F 107.6 . . ?
C229 C228 C227 112.4(3) . . ?
C229 C228 H22G 109.1 . . ?
C227 C228 H22G 109.1 . . ?
C229 C228 H22H 109.1 . . ?
C227 C228 H22H 109.1 . . ?
H22G C228 H22H 107.9 . . ?
C228 C229 H22I 109.5 . . ?
C228 C229 H22J 109.5 . . ?
H22I C229 H22J 109.5 . . ?
C228 C229 H22K 109.5 . . ?
H22I C229 H22K 109.5 . . ?
H22J C229 H22K 109.5 . . ?
C11 O1 H1 109.5 . . ?
C42 C10 C16 110.6(2) . . ?
C42 C10 H10A 109.5 . . ?
C16 C10 H10A 109.5 . . ?
C42 C10 H10B 109.5 . . ?
C16 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O1 C11 C16 115.8(2) . . ?
O1 C11 C12 122.8(2) . . ?
C16 C11 C12 121.4(2) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C20 119.8(2) . . ?
C11 C12 C20 121.6(2) . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 S1 120.6(2) . . ?
C13 C14 S1 119.2(2) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 118.9(2) . . ?
C15 C16 C10 120.8(2) . . ?
C11 C16 C10 120.2(2) . . ?
O13 S1 O11 115.62(15) . . ?
O16 S1 O14 111.4(14) . . ?
O16 S1 O15 113.8(13) . . ?
O14 S1 O15 108.0(13) . . ?
O13 S1 O12 111.63(15) . . ?
O11 S1 O12 109.03(14) . . ?
O13 S1 C14 107.63(13) . . ?
O16 S1 C14 110.6(9) . . ?
O11 S1 C14 106.66(13) . . ?
O14 S1 C14 105.2(8) . . ?
O15 S1 C14 107.4(8) . . ?
O12 S1 C14 105.67(13) . . ?
C21 O2 H2 109.5 . . ?
C26 C20 C12 111.1(2) . . ?
C26 C20 H20A 109.4 . . ?
C12 C20 H20A 109.4 . . ?
C26 C20 H20B 109.4 . . ?
C12 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O2 C21 C22 123.4(2) . . ?
O2 C21 C26 115.1(2) . . ?
C22 C21 C26 121.5(2) . . ?
C23 C22 C21 117.9(2) . . ?
C23 C22 C30 118.5(2) . . ?
C21 C22 C30 123.6(2) . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 S2 120.6(2) . . ?
C25 C24 S2 119.4(2) . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 118.8(2) . . ?
C25 C26 C20 119.5(2) . . ?
C21 C26 C20 121.6(2) . . ?
O21 S2 O22 113.27(14) . . ?
O21 S2 O23 111.74(14) . . ?
O22 S2 O23 111.52(14) . . ?
O21 S2 C24 106.65(13) . . ?
O22 S2 C24 106.43(13) . . ?
O23 S2 C24 106.73(13) . . ?
C31 O3 H3 109.5 . . ?
C36 C30 C22 114.1(2) . . ?
C36 C30 H30A 108.7 . . ?
C22 C30 H30A 108.7 . . ?
C36 C30 H30B 108.7 . . ?
C22 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
O3 C31 C32 123.3(2) . . ?
O3 C31 C36 115.0(2) . . ?
C32 C31 C36 121.7(3) . . ?
C31 C32 C33 118.1(2) . . ?
C31 C32 C40 121.5(2) . . ?
C33 C32 C40 120.3(2) . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 S3 121.0(2) . . ?
C35 C34 S3 118.5(2) . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 118.6(2) . . ?
C35 C36 C30 121.7(2) . . ?
C31 C36 C30 119.6(2) . . ?
O31 S3 O33 113.62(13) . . ?
O31 S3 O32 112.69(14) . . ?
O33 S3 O32 111.63(14) . . ?
O31 S3 C34 107.03(13) . . ?
O33 S3 C34 105.21(13) . . ?
O32 S3 C34 105.96(13) . . ?
C41 O4 H4 109.5 . . ?
C32 C40 C46 112.0(2) . . ?
C32 C40 H40A 109.2 . . ?
C46 C40 H40A 109.2 . . ?
C32 C40 H40B 109.2 . . ?
C46 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
O4 C41 C42 124.2(2) . . ?
O4 C41 C46 114.5(2) . . ?
C42 C41 C46 121.2(2) . . ?
C41 C42 C43 117.8(2) . . ?
C41 C42 C10 124.0(2) . . ?
C43 C42 C10 118.2(2) . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 S4 121.1(2) . . ?
C45 C44 S4 117.7(2) . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 119.6(2) . . ?
C45 C46 C40 119.2(2) . . ?
C41 C46 C40 121.1(2) . . ?
O42 S4 O41 112.30(14) . . ?
O42 S4 O43 111.93(16) . . ?
O41 S4 O43 111.37(14) . . ?
O42 S4 C44 106.72(14) . . ?
O41 S4 C44 106.49(13) . . ?
O43 S4 C44 107.66(14) . . ?
S4 O41 Er1 151.96(14) . . ?
C51 O5 H5 109.5 . . ?
C82 C50 C56 114.0(2) . . ?
C82 C50 H50A 108.8 . . ?
C56 C50 H50A 108.8 . . ?
C82 C50 H50B 108.8 . . ?
C56 C50 H50B 108.8 . . ?
H50A C50 H50B 107.6 . . ?
O5 C51 C52 116.1(2) . . ?
O5 C51 C56 122.2(2) . . ?
C52 C51 C56 121.7(2) . . ?
C53 C52 C51 118.7(2) . . ?
C53 C52 C60 121.1(2) . . ?
C51 C52 C60 120.0(2) . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C55 120.2(2) . . ?
C53 C54 S5 119.6(2) . . ?
C55 C54 S5 120.1(2) . . ?
C54 C55 C56 120.8(2) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 118.0(2) . . ?
C55 C56 C50 119.7(2) . . ?
C51 C56 C50 122.3(2) . . ?
O52 S5 O51 112.94(14) . . ?
O52 S5 O53 111.74(14) . . ?
O51 S5 O53 111.64(14) . . ?
O52 S5 C54 107.26(13) . . ?
O51 S5 C54 107.13(13) . . ?
O53 S5 C54 105.65(13) . . ?
C61 O6 H6 109.5 . . ?
C66 C60 C52 109.4(2) . . ?
C66 C60 H60A 109.8 . . ?
C52 C60 H60A 109.8 . . ?
C66 C60 H60B 109.8 . . ?
C52 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
O6 C61 C66 123.5(2) . . ?
O6 C61 C62 114.4(2) . . ?
C66 C61 C62 122.0(2) . . ?
C63 C62 C61 118.3(2) . . ?
C63 C62 C70 120.2(2) . . ?
C61 C62 C70 121.6(2) . . ?
C62 C63 C64 120.6(3) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 120.1(3) . . ?
C65 C64 S6 121.4(2) . . ?
C63 C64 S6 118.5(2) . . ?
C64 C65 C66 121.5(3) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C65 C66 C61 117.4(2) . . ?
C65 C66 C60 118.3(2) . . ?
C61 C66 C60 124.2(2) . . ?
O63 S6 O62 113.06(15) . . ?
O63 S6 O61 112.22(14) . . ?
O62 S6 O61 112.43(14) . . ?
O63 S6 C64 106.15(13) . . ?
O62 S6 C64 106.67(13) . . ?
O61 S6 C64 105.66(13) . . ?
C71 O7 H7 109.5 . . ?
C76 C70 C62 113.8(2) . . ?
C76 C70 H70A 108.8 . . ?
C62 C70 H70A 108.8 . . ?
C76 C70 H70B 108.8 . . ?
C62 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
O7 C71 C76 122.4(2) . . ?
O7 C71 C72 116.0(2) . . ?
C76 C71 C72 121.7(3) . . ?
C73 C72 C71 118.9(3) . . ?
C73 C72 C80 120.6(3) . . ?
C71 C72 C80 120.5(3) . . ?
C72 C73 C74 119.9(3) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C75 C74 C73 120.6(3) . . ?
C75 C74 S7 120.8(2) . . ?
C73 C74 S7 118.6(2) . . ?
C74 C75 C76 120.8(3) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C71 C76 C75 118.2(2) . . ?
C71 C76 C70 121.7(2) . . ?
C75 C76 C70 120.2(2) . . ?
O73 S7 O71 113.45(14) . . ?
O73 S7 O72 111.29(14) . . ?
O71 S7 O72 112.04(14) . . ?
O73 S7 C74 105.48(13) . . ?
O71 S7 C74 106.63(13) . . ?
O72 S7 C74 107.43(13) . . ?
C81 O8 H8 109.5 . . ?
C72 C80 C86 111.7(3) . . ?
C72 C80 H80A 109.3 . . ?
C86 C80 H80A 109.3 . . ?
C72 C80 H80B 109.3 . . ?
C86 C80 H80B 109.3 . . ?
H80A C80 H80B 107.9 . . ?
O8 C81 C82 116.6(3) . . ?
O8 C81 C86 121.2(3) . . ?
C82 C81 C86 122.2(3) . . ?
C81 C82 C83 118.1(3) . . ?
C81 C82 C50 121.8(3) . . ?
C83 C82 C50 120.1(3) . . ?
C84 C83 C82 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C85 C84 C83 121.1(3) . . ?
C85 C84 S8' 109.6(3) . . ?
C83 C84 S8' 129.1(3) . . ?
C85 C84 S8 127.1(3) . . ?
C83 C84 S8 111.7(3) . . ?
C84 C85 C86 120.7(3) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C85 C86 C81 117.9(3) . . ?
C85 C86 C80 119.6(3) . . ?
C81 C86 C80 122.5(3) . . ?
O81 S8 O83 111.8(3) . . ?
O81 S8 O82 103.0(4) . . ?
O83 S8 O82 126.4(4) . . ?
O81 S8 C84 112.6(3) . . ?
O83 S8 C84 104.7(2) . . ?
O82 S8 C84 97.6(4) . . ?
S8 O83 Na1 149.3(3) . 2_665 ?
S8 O83 Na1 121.5(3) . . ?
Na1 O83 Na1 56.3(2) 2_665 . ?
O86 S8' O85 116.1(7) . . ?
O86 S8' O84 96.6(6) . . ?
O85 S8' O84 113.1(4) . . ?
O86 S8' C84 117.1(5) . . ?
O85 S8' C84 102.3(3) . . ?
O84 S8' C84 112.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C106 C101 C102 C103 -1.7(4) . . . . ?
C110 C101 C102 C103 179.5(3) . . . . ?
C106 C101 C102 C120 174.1(3) . . . . ?
C110 C101 C102 C120 -4.6(4) . . . . ?
C101 C102 C103 C104 2.1(4) . . . . ?
C120 C102 C103 C104 -174.0(3) . . . . ?
C102 C103 C104 C105 -1.0(5) . . . . ?
C103 C104 C105 C106 -0.4(5) . . . . ?
C104 C105 C106 C101 0.8(5) . . . . ?
C102 C101 C106 C105 0.3(4) . . . . ?
C110 C101 C106 C105 179.1(3) . . . . ?
C106 C101 C110 N111 96.3(3) . . . . ?
C102 C101 C110 N111 -84.9(3) . . . . ?
C101 C110 N111 C112 -34.7(4) . . . . ?
C101 C110 N111 C115 150.5(3) . . . . ?
C115 N111 C112 N113 -0.2(3) . . . . ?
C110 N111 C112 N113 -175.6(3) . . . . ?
N111 C112 N113 C114 0.2(3) . . . . ?
N111 C112 N113 C116 -175.6(3) . . . . ?
C112 N113 C114 C115 0.0(3) . . . . ?
C116 N113 C114 C115 175.8(3) . . . . ?
N113 C114 C115 N111 -0.1(3) . . . . ?
C112 N111 C115 C114 0.2(3) . . . . ?
C110 N111 C115 C114 175.7(3) . . . . ?
C112 N113 C116 C117 -127.9(3) . . . . ?
C114 N113 C116 C117 57.0(4) . . . . ?
N113 C116 C117 C118 66.1(4) . . . . ?
C116 C117 C118 C119 69.3(5) . . . . ?
C103 C102 C120 N121 -119.0(3) . . . . ?
C101 C102 C120 N121 65.1(4) . . . . ?
C102 C120 N121 C122 -145.6(3) . . . . ?
C102 C120 N121 C125 38.7(4) . . . . ?
C125 N121 C122 N123 -1.6(3) . . . . ?
C120 N121 C122 N123 -178.0(3) . . . . ?
N121 C122 N123 C124 1.1(3) . . . . ?
N121 C122 N123 C126 -179.3(3) . . . . ?
C122 N123 C124 C125 -0.1(3) . . . . ?
C126 N123 C124 C125 -179.7(3) . . . . ?
N123 C124 C125 N121 -0.9(3) . . . . ?
C122 N121 C125 C124 1.6(3) . . . . ?
C120 N121 C125 C124 177.8(3) . . . . ?
C122 N123 C126 C127 -118.0(3) . . . . ?
C124 N123 C126 C127 61.5(4) . . . . ?
N123 C126 C127 C128 60.1(4) . . . . ?
C126 C127 C128 C129 66.0(4) . . . . ?
C206 C201 C202 C203 -0.8(4) . . . . ?
C210 C201 C202 C203 177.8(3) . . . . ?
C206 C201 C202 C220 175.3(3) . . . . ?
C210 C201 C202 C220 -6.2(4) . . . . ?
C201 C202 C203 C204 0.1(5) . . . . ?
C220 C202 C203 C204 -176.2(3) . . . . ?
C202 C203 C204 C205 0.8(5) . . . . ?
C203 C204 C205 C206 -1.0(5) . . . . ?
C204 C205 C206 C201 0.3(5) . . . . ?
C202 C201 C206 C205 0.6(4) . . . . ?
C210 C201 C206 C205 -178.0(3) . . . . ?
C206 C201 C210 N211 88.9(3) . . . . ?
C202 C201 C210 N211 -89.6(3) . . . . ?
C201 C210 N211 C212 -21.3(4) . . . . ?
C201 C210 N211 C215 159.8(3) . . . . ?
C215 N211 C212 N213 0.1(3) . . . . ?
C210 N211 C212 N213 -178.9(3) . . . . ?
N211 C212 N213 C214 0.1(3) . . . . ?
N211 C212 N213 C216 178.6(3) . . . . ?
C212 N213 C214 C215 -0.2(3) . . . . ?
C216 N213 C214 C215 -178.8(3) . . . . ?
N213 C214 C215 N211 0.3(3) . . . . ?
C212 N211 C215 C214 -0.3(3) . . . . ?
C210 N211 C215 C214 178.8(3) . . . . ?
C212 N213 C216 C217 -96.6(3) . . . . ?
C214 N213 C216 C217 81.7(4) . . . . ?
N213 C216 C217 C218 68.4(3) . . . . ?
C216 C217 C218 C219 179.1(3) . . . . ?
C203 C202 C220 N221 -121.7(3) . . . . ?
C201 C202 C220 N221 62.2(4) . . . . ?
C202 C220 N221 C222 -140.5(3) . . . . ?
C202 C220 N221 C225 42.5(5) . . . . ?
C225 N221 C222 N223 -0.3(3) . . . . ?
C220 N221 C222 N223 -177.8(3) . . . . ?
N221 C222 N223 C224 -0.1(3) . . . . ?
N221 C222 N223 C226 176.7(3) . . . . ?
C222 N223 C224 C225 0.4(3) . . . . ?
C226 N223 C224 C225 -176.3(3) . . . . ?
N223 C224 C225 N221 -0.5(3) . . . . ?
C222 N221 C225 C224 0.5(3) . . . . ?
C220 N221 C225 C224 178.0(3) . . . . ?
C222 N223 C226 C227 -91.3(4) . . . . ?
C224 N223 C226 C227 84.9(4) . . . . ?
N223 C226 C227 C228 -76.8(4) . . . . ?
C226 C227 C228 C229 178.9(3) . . . . ?
O1 C11 C12 C13 -179.1(3) . . . . ?
C16 C11 C12 C13 2.9(4) . . . . ?
O1 C11 C12 C20 -2.4(4) . . . . ?
C16 C11 C12 C20 179.6(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C20 C12 C13 C14 -177.6(2) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C12 C13 C14 S1 174.5(2) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
S1 C14 C15 C16 -174.3(2) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C14 C15 C16 C10 177.2(2) . . . . ?
O1 C11 C16 C15 179.2(2) . . . . ?
C12 C11 C16 C15 -2.7(4) . . . . ?
O1 C11 C16 C10 2.4(4) . . . . ?
C12 C11 C16 C10 -179.5(2) . . . . ?
C42 C10 C16 C15 -92.8(3) . . . . ?
C42 C10 C16 C11 83.9(3) . . . . ?
C15 C14 S1 O13 -147.0(2) . . . . ?
C13 C14 S1 O13 37.1(3) . . . . ?
C15 C14 S1 O16 -174.4(11) . . . . ?
C13 C14 S1 O16 9.7(11) . . . . ?
C15 C14 S1 O11 -22.3(3) . . . . ?
C13 C14 S1 O11 161.7(2) . . . . ?
C15 C14 S1 O14 -54.0(10) . . . . ?
C13 C14 S1 O14 130.1(10) . . . . ?
C15 C14 S1 O15 60.8(10) . . . . ?
C13 C14 S1 O15 -115.1(10) . . . . ?
C15 C14 S1 O12 93.6(2) . . . . ?
C13 C14 S1 O12 -82.3(2) . . . . ?
C13 C12 C20 C26 95.6(3) . . . . ?
C11 C12 C20 C26 -81.1(3) . . . . ?
O2 C21 C22 C23 174.4(2) . . . . ?
C26 C21 C22 C23 -4.0(4) . . . . ?
O2 C21 C22 C30 -5.3(4) . . . . ?
C26 C21 C22 C30 176.4(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C30 C22 C23 C24 -179.6(2) . . . . ?
C22 C23 C24 C25 2.4(4) . . . . ?
C22 C23 C24 S2 -176.0(2) . . . . ?
C23 C24 C25 C26 -2.2(4) . . . . ?
S2 C24 C25 C26 176.2(2) . . . . ?
C24 C25 C26 C21 -1.0(4) . . . . ?
C24 C25 C26 C20 175.4(2) . . . . ?
O2 C21 C26 C25 -174.3(2) . . . . ?
C22 C21 C26 C25 4.2(4) . . . . ?
O2 C21 C26 C20 9.3(4) . . . . ?
C22 C21 C26 C20 -172.2(2) . . . . ?
C12 C20 C26 C25 -82.8(3) . . . . ?
C12 C20 C26 C21 93.6(3) . . . . ?
C23 C24 S2 O21 -6.0(3) . . . . ?
C25 C24 S2 O21 175.6(2) . . . . ?
C23 C24 S2 O22 115.2(2) . . . . ?
C25 C24 S2 O22 -63.2(3) . . . . ?
C23 C24 S2 O23 -125.6(2) . . . . ?
C25 C24 S2 O23 56.0(3) . . . . ?
C23 C22 C30 C36 78.3(3) . . . . ?
C21 C22 C30 C36 -102.0(3) . . . . ?
O3 C31 C32 C33 179.2(2) . . . . ?
C36 C31 C32 C33 0.2(4) . . . . ?
O3 C31 C32 C40 -1.3(4) . . . . ?
C36 C31 C32 C40 179.8(2) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C40 C32 C33 C34 179.9(2) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C32 C33 C34 S3 -176.5(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
S3 C34 C35 C36 177.0(2) . . . . ?
C34 C35 C36 C31 -0.2(4) . . . . ?
C34 C35 C36 C30 -177.1(2) . . . . ?
O3 C31 C36 C35 -178.9(2) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
O3 C31 C36 C30 -1.9(4) . . . . ?
C32 C31 C36 C30 177.1(2) . . . . ?
C22 C30 C36 C35 -104.3(3) . . . . ?
C22 C30 C36 C31 78.8(3) . . . . ?
C33 C34 S3 O31 6.7(3) . . . . ?
C35 C34 S3 O31 -170.4(2) . . . . ?
C33 C34 S3 O33 -114.4(2) . . . . ?
C35 C34 S3 O33 68.5(2) . . . . ?
C33 C34 S3 O32 127.2(2) . . . . ?
C35 C34 S3 O32 -49.9(2) . . . . ?
C31 C32 C40 C46 -72.7(3) . . . . ?
C33 C32 C40 C46 106.8(3) . . . . ?
O4 C41 C42 C43 178.0(2) . . . . ?
C46 C41 C42 C43 -2.2(4) . . . . ?
O4 C41 C42 C10 -5.6(4) . . . . ?
C46 C41 C42 C10 174.2(2) . . . . ?
C16 C10 C42 C41 -102.9(3) . . . . ?
C16 C10 C42 C43 73.4(3) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C10 C42 C43 C44 -176.2(2) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C42 C43 C44 S4 -177.0(2) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
S4 C44 C45 C46 177.5(2) . . . . ?
C44 C45 C46 C41 -1.3(4) . . . . ?
C44 C45 C46 C40 175.6(2) . . . . ?
O4 C41 C46 C45 -177.5(2) . . . . ?
C42 C41 C46 C45 2.7(4) . . . . ?
O4 C41 C46 C40 5.6(4) . . . . ?
C42 C41 C46 C40 -174.2(2) . . . . ?
C32 C40 C46 C45 -79.0(3) . . . . ?
C32 C40 C46 C41 97.9(3) . . . . ?
C43 C44 S4 O42 109.6(2) . . . . ?
C45 C44 S4 O42 -68.3(2) . . . . ?
C43 C44 S4 O41 -10.5(3) . . . . ?
C45 C44 S4 O41 171.6(2) . . . . ?
C43 C44 S4 O43 -130.0(2) . . . . ?
C45 C44 S4 O43 52.0(3) . . . . ?
O42 S4 O41 Er1 97.2(3) . . . . ?
O43 S4 O41 Er1 -29.2(3) . . . . ?
C44 S4 O41 Er1 -146.3(3) . . . . ?
O5 C51 C52 C53 177.8(2) . . . . ?
C56 C51 C52 C53 -1.6(4) . . . . ?
O5 C51 C52 C60 -7.8(4) . . . . ?
C56 C51 C52 C60 172.7(2) . . . . ?
C51 C52 C53 C54 1.1(4) . . . . ?
C60 C52 C53 C54 -173.2(2) . . . . ?
C52 C53 C54 C55 -0.6(4) . . . . ?
C52 C53 C54 S5 175.9(2) . . . . ?
C53 C54 C55 C56 0.7(4) . . . . ?
S5 C54 C55 C56 -175.8(2) . . . . ?
C54 C55 C56 C51 -1.2(4) . . . . ?
C54 C55 C56 C50 177.0(3) . . . . ?
O5 C51 C56 C55 -177.7(3) . . . . ?
C52 C51 C56 C55 1.7(4) . . . . ?
O5 C51 C56 C50 4.1(4) . . . . ?
C52 C51 C56 C50 -176.4(3) . . . . ?
C82 C50 C56 C55 -97.3(3) . . . . ?
C82 C50 C56 C51 80.8(3) . . . . ?
C53 C54 S5 O52 117.0(2) . . . . ?
C55 C54 S5 O52 -66.5(3) . . . . ?
C53 C54 S5 O51 -4.5(3) . . . . ?
C55 C54 S5 O51 172.0(2) . . . . ?
C53 C54 S5 O53 -123.7(2) . . . . ?
C55 C54 S5 O53 52.8(3) . . . . ?
C53 C52 C60 C66 91.2(3) . . . . ?
C51 C52 C60 C66 -83.1(3) . . . . ?
O6 C61 C62 C63 177.5(2) . . . . ?
C66 C61 C62 C63 -2.0(4) . . . . ?
O6 C61 C62 C70 -3.5(4) . . . . ?
C66 C61 C62 C70 177.1(2) . . . . ?
C61 C62 C63 C64 0.0(4) . . . . ?
C70 C62 C63 C64 -179.1(2) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
C62 C63 C64 S6 178.7(2) . . . . ?
C63 C64 C65 C66 -0.2(4) . . . . ?
S6 C64 C65 C66 -177.8(2) . . . . ?
C64 C65 C66 C61 -1.7(4) . . . . ?
C64 C65 C66 C60 175.1(2) . . . . ?
O6 C61 C66 C65 -176.6(2) . . . . ?
C62 C61 C66 C65 2.8(4) . . . . ?
O6 C61 C66 C60 6.8(4) . . . . ?
C62 C61 C66 C60 -173.8(2) . . . . ?
C52 C60 C66 C65 -72.5(3) . . . . ?
C52 C60 C66 C61 104.1(3) . . . . ?
C65 C64 S6 O63 -133.2(2) . . . . ?
C63 C64 S6 O63 49.2(3) . . . . ?
C65 C64 S6 O62 106.0(2) . . . . ?
C63 C64 S6 O62 -71.7(2) . . . . ?
C65 C64 S6 O61 -13.8(3) . . . . ?
C63 C64 S6 O61 168.5(2) . . . . ?
C63 C62 C70 C76 80.5(3) . . . . ?
C61 C62 C70 C76 -98.5(3) . . . . ?
O7 C71 C72 C73 178.0(3) . . . . ?
C76 C71 C72 C73 -2.1(4) . . . . ?
O7 C71 C72 C80 -3.4(4) . . . . ?
C76 C71 C72 C80 176.5(3) . . . . ?
C71 C72 C73 C74 0.8(4) . . . . ?
C80 C72 C73 C74 -177.7(3) . . . . ?
C72 C73 C74 C75 0.4(4) . . . . ?
C72 C73 C74 S7 -179.2(2) . . . . ?
C73 C74 C75 C76 -0.3(4) . . . . ?
S7 C74 C75 C76 179.2(2) . . . . ?
O7 C71 C76 C75 -178.0(2) . . . . ?
C72 C71 C76 C75 2.1(4) . . . . ?
O7 C71 C76 C70 1.2(4) . . . . ?
C72 C71 C76 C70 -178.6(3) . . . . ?
C74 C75 C76 C71 -0.9(4) . . . . ?
C74 C75 C76 C70 179.8(2) . . . . ?
C62 C70 C76 C71 73.7(3) . . . . ?
C62 C70 C76 C75 -107.0(3) . . . . ?
C75 C74 S7 O73 -133.5(2) . . . . ?
C73 C74 S7 O73 46.0(3) . . . . ?
C75 C74 S7 O71 -12.6(3) . . . . ?
C73 C74 S7 O71 166.9(2) . . . . ?
C75 C74 S7 O72 107.7(2) . . . . ?
C73 C74 S7 O72 -72.8(2) . . . . ?
C73 C72 C80 C86 99.5(3) . . . . ?
C71 C72 C80 C86 -79.1(4) . . . . ?
O8 C81 C82 C83 175.7(2) . . . . ?
C86 C81 C82 C83 -1.1(4) . . . . ?
O8 C81 C82 C50 -4.0(4) . . . . ?
C86 C81 C82 C50 179.2(3) . . . . ?
C56 C50 C82 C81 -91.9(3) . . . . ?
C56 C50 C82 C83 88.4(3) . . . . ?
C81 C82 C83 C84 0.4(4) . . . . ?
C50 C82 C83 C84 -179.9(3) . . . . ?
C82 C83 C84 C85 0.7(5) . . . . ?
C82 C83 C84 S8' -173.6(3) . . . . ?
C82 C83 C84 S8 -177.0(2) . . . . ?
C83 C84 C85 C86 -1.2(5) . . . . ?
S8' C84 C85 C86 174.1(3) . . . . ?
S8 C84 C85 C86 176.1(2) . . . . ?
C84 C85 C86 C81 0.5(4) . . . . ?
C84 C85 C86 C80 180.0(3) . . . . ?
O8 C81 C86 C85 -176.0(3) . . . . ?
C82 C81 C86 C85 0.6(4) . . . . ?
O8 C81 C86 C80 4.6(4) . . . . ?
C82 C81 C86 C80 -178.8(3) . . . . ?
C72 C80 C86 C85 -80.2(3) . . . . ?
C72 C80 C86 C81 99.2(3) . . . . ?
C85 C84 S8 O81 -177.7(3) . . . . ?
C83 C84 S8 O81 -0.2(4) . . . . ?
C85 C84 S8 O83 60.7(4) . . . . ?
C83 C84 S8 O83 -121.8(3) . . . . ?
C85 C84 S8 O82 -70.2(4) . . . . ?
C83 C84 S8 O82 107.4(4) . . . . ?
O81 S8 O83 Na1 67.2(7) . . . 2_665 ?
O82 S8 O83 Na1 -59.3(9) . . . 2_665 ?
C84 S8 O83 Na1 -170.6(6) . . . 2_665 ?
O81 S8 O83 Na1 143.2(3) . . . . ?
O82 S8 O83 Na1 16.6(6) . . . . ?
C84 S8 O83 Na1 -94.7(3) . . . . ?
C85 C84 S8' O86 -83.1(7) . . . . ?
C83 C84 S8' O86 91.7(7) . . . . ?
C85 C84 S8' O85 148.7(4) . . . . ?
C83 C84 S8' O85 -36.5(5) . . . . ?
C85 C84 S8' O84 27.2(4) . . . . ?
C83 C84 S8' O84 -157.9(4) . . . . ?

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
O01W H01Y O43 0.851(5) 1.995(18) 2.770(3) 151(3) . yes
O01W H01Z O13W 0.850(5) 1.795(7) 2.616(3) 161.9(15) . yes
O02W H02Y O12^a 0.848(5) 1.908(6) 2.755(3) 176.0(14) . yes
O02W H02Y O15^b 0.848(5) 1.669(14) 2.478(10) 159(3) . yes
O02W H02Z O53 0.850(5) 2.013(8) 2.819(3) 157.9(13) . yes
O03W H03Y O11^a 0.849(5) 1.964(10) 2.736(3) 150.8(15) . yes
O03W H03Y O12^a 0.849(5) 2.61(3) 3.288(3) 138(3) . yes
O03W H03Y O15^b 0.849(5) 1.81(3) 2.53(2) 140(4) . yes
O03W H03Z O09W 0.851(5) 1.831(9) 2.670(3) 169(4) . yes
O04W H04Y O08W 0.852(5) 1.902(7) 2.750(3) 174(2) . yes
O04W H04Z O73 0.848(5) 2.042(15) 2.721(3) 136.5(18) 2_665 yes
O05W H05Y O33 0.848(5) 1.806(7) 2.621(3) 160.4(14) 2_666 yes
O05W H05Z O12W 0.850(5) 2.018(19) 2.814(4) 155(4) 1_565 yes
O06W H06Y O53 0.852(5) 1.874(9) 2.705(3) 165(3) . yes
O06W H06Z O31 0.852(5) 1.868(7) 2.701(3) 165.2(17) 2_666 yes
O07W H07Y O81^a 0.851(5) 1.989(18) 2.753(6) 149(3) . yes
O07W H07Y O85^b 0.851(5) 2.00(2) 2.651(6) 133(3) . yes
O07W H07Z Cl1^b 0.853(5) 2.24(4) 2.779(4) 121(3) 2_665 yes
O08W H08Y O42 0.852(5) 1.904(11) 2.740(4) 166(4) . yes
O08W H08Z O11W 0.852(5) 1.93(2) 2.663(4) 144(4) . yes
O09W H09Y O10W 0.849(5) 1.997(12) 2.820(4) 163(3) . yes
O09W H09Z O6 0.850(5) 2.148(17) 2.938(3) 155(4) 1_455 yes
O09W H09Z O73 0.850(5) 2.46(3) 3.015(3) 124(3) 2_665 yes
O10W H10Y O11^a 0.852(5) 2.08(2) 2.858(4) 151(4) . yes
O10W H10Y O14^b 0.852(5) 2.13(2) 2.959(16) 166(4) . yes
O10W H10Z Cl1^b 0.854(5) 1.960(8) 2.808(4) 172(4) 2_665 yes
O11W H11Y O22 0.851(5) 1.997(16) 2.808(3) 159(4) 1_565 yes
O11W H11Z O71 0.851(5) 2.089(9) 2.930(3) 169(4) 2_665 yes
O12W H12Y O72 0.850(5) 2.272(14) 3.086(4) 160(4) 2_655 yes
O12W H12Z O14W 0.850(5) 2.058(9) 2.904(4) 174(5) 2_656 yes
O13W H13Y O52 0.851(5) 1.903(11) 2.737(3) 166(4) . yes
O13W H13Z O43 0.851(5) 2.06(2) 2.853(3) 155(4) 2_666 yes
O14W H14Y O32 0.850(5) 2.025(8) 2.870(3) 173(4) . yes
O14W H14Z O82^a 0.850(5) 1.99(2) 2.785(8) 155(4) 2_666 yes
O14W H14Z O86^b 0.850(5) 2.36(2) 3.129(12) 150(4) 2_666 yes
O15W H15Y O61 0.849(5) 1.975(8) 2.814(3) 169(3) 1_455 yes
O15W H15Z O14W 0.849(5) 2.087(11) 2.924(4) 168(4) 2_556 yes
O16W H16Y O12W 0.850(5) 2.06(2) 2.826(4) 150(4) . yes
O16W H16Z O71 0.851(5) 1.934(12) 2.773(3) 169(5) 2_655 yes
O17W H17Y O12^a 0.849(5) 1.88(3) 2.640(4) 148(5) . yes
O17W H17Y O15^b 0.849(5) 2.65(4) 3.37(2) 144(5) . yes
O17W H17Z O19W^a 0.850(5) 1.74(2) 2.517(6) 151(5) . yes
O17W H17Z O20W^b 0.850(5) 1.664(15) 2.496(9) 165(4) . yes
O18W H18Y O23 0.851(5) 1.773(11) 2.613(3) 169(5) . yes
O18W H18Z O16W 0.851(5) 1.86(2) 2.641(4) 152(5) . yes
O19W^a H19Y^a O51 0.850(5) 1.97(3) 2.789(6) 162(9) . yes
O19W^a H19Z^a O61 0.850(5) 1.97(3) 2.781(6) 160(8) . yes
O20W^b H20Y^b O51 0.850(5) 2.04(3) 2.870(9) 165(10) . yes
O20W^b H20Z^b O61 0.850(5) 1.93(2) 2.771(9) 171(11) . yes
O1 H1 O2 0.84 1.91 2.709(3) 159.3 . yes
O2 H2 O3 0.84 2.31 2.832(3) 120.9 . yes
O2 H2 O32 0.84 2.12 2.815(3) 139.5 2_556 yes
O3 H3 O4 0.84 1.86 2.684(3) 165.3 . yes
O4 H4 O15W 0.84 1.90 2.618(3) 142.2 . yes
O4 H4 O1 0.84 2.48 2.984(3) 119.6 . yes
O5 H5 O8 0.84 1.86 2.670(3) 162.0 . yes
O6 H6 O08W 0.84 1.97 2.601(3) 131.6 1_655 yes
O6 H6 O5 0.84 2.49 3.060(3) 125.7 . yes
O7 H7 O6 0.84 1.90 2.696(3) 156.9 . yes
O8 H8 O7 0.84 1.95 2.725(3) 153.0 . yes

_refine_diff_density_max         4.132
_refine_diff_density_min         -2.725
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_170807B
_database_code_depnum_ccdc_archive 'CCDC 1951752'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT971_170807B             
;
PROBLEM: Check Calcd Resid. Dens.  0.64A From     Ce2       4.06 eA-3
          
RESPONSE: This could not be modelled as it is too close to the atom.
;

_vrf_PLAT972_170807B             
;
PROBLEM: Check Calcd Resid. Dens.  0.62A From    Ce2'      -3.76 eA-3
          
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

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


# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H258 Ce4 N8 O133 S16'
_chemical_formula_weight         5303.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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                   14.9999(3)
_cell_length_b                   17.5274(4)
_cell_length_c                   21.1206(4)
_cell_angle_alpha                100.434(2)
_cell_angle_beta                 96.481(2)
_cell_angle_gamma                98.621(2)
_cell_volume                     5343.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26502
_cell_measurement_theta_min      2.182
_cell_measurement_theta_max      31.102
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0483090
_diffrn_orient_matrix_UB_12      -0.0062162
_diffrn_orient_matrix_UB_13      -0.0053329
_diffrn_orient_matrix_UB_21      0.0008709
_diffrn_orient_matrix_UB_22      0.0039702
_diffrn_orient_matrix_UB_23      -0.0327649
_diffrn_orient_matrix_UB_31      -0.0011748
_diffrn_orient_matrix_UB_32      -0.0411322
_diffrn_orient_matrix_UB_33      -0.0094233

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             2730
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81436
_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_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            116456
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         32.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             36073
_reflns_number_gt                23683
_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-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.1150P)²+48.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36073
_refine_ls_number_parameters     1540
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.1066
_refine_ls_wR_factor_ref         0.2932
_refine_ls_wR_factor_gt          0.2585
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.015
_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
Ce1 Ce 0.48387(2) 0.74514(2) 0.42930(2) 0.03146(10) Uani 1 1 d D . . . .
O11W O 0.6374(4) 0.7534(4) 0.4979(3) 0.0561(15) Uani 1 1 d D . . . .
H11Y H 0.6856(15) 0.745(7) 0.4823(14) 0.084 Uiso 1 1 d D U . . .
H11Z H 0.651(2) 0.778(6) 0.5372(18) 0.084 Uiso 1 1 d D U . . .
O12W O 0.4453(4) 0.8708(3) 0.3972(3) 0.0412(11) Uani 1 1 d D . . . .
H12Y H 0.452(6) 0.884(2) 0.3611(17) 0.062 Uiso 1 1 d D U . . .
H12Z H 0.432(6) 0.909(2) 0.4229(14) 0.062 Uiso 1 1 d D U . . .
O13W O 0.6050(4) 0.8139(4) 0.3744(3) 0.0529(14) Uani 1 1 d D . . . .
H13Y H 0.633(5) 0.7911(9) 0.346(4) 0.079 Uiso 1 1 d D U . . .
H13Z H 0.621(6) 0.8635(5) 0.380(4) 0.079 Uiso 1 1 d D U . . .
O14W O 0.5672(5) 0.6410(4) 0.3767(4) 0.075(2) Uani 1 1 d D . . . .
H14Y H 0.606(6) 0.634(5) 0.407(3) 0.112 Uiso 1 1 d D U . . .
H14Z H 0.528(4) 0.599(2) 0.364(5) 0.112 Uiso 1 1 d D U . . .
O15W O 0.4642(4) 0.6930(4) 0.5307(3) 0.0527(14) Uani 1 1 d D . . . .
H15Y H 0.417(3) 0.662(5) 0.536(3) 0.079 Uiso 1 1 d D U . . .
H15Z H 0.5074(19) 0.694(6) 0.561(3) 0.079 Uiso 1 1 d D U . . .
O16W O 0.3232(3) 0.7575(3) 0.4414(2) 0.0373(10) Uani 1 1 d D . . . .
H16Y H 0.297(4) 0.730(3) 0.465(3) 0.056 Uiso 1 1 d D U . . .
H16Z H 0.311(4) 0.8038(12) 0.449(4) 0.056 Uiso 1 1 d D U . . .
O17W O 0.4118(4) 0.7084(4) 0.3122(3) 0.0588(17) Uani 1 1 d D . . . .
H17Y H 0.377(6) 0.664(3) 0.304(3) 0.088 Uiso 1 1 d D U . . .
H17Z H 0.452(3) 0.708(5) 0.287(3) 0.088 Uiso 1 1 d D U . . .
O18W O 0.3834(4) 0.6116(3) 0.4098(3) 0.0456(12) Uani 1 1 d D . . . .
H18Y H 0.329(3) 0.600(2) 0.389(4) 0.068 Uiso 1 1 d D U . . .
H18Z H 0.397(3) 0.5723(19) 0.425(4) 0.068 Uiso 1 1 d D U . . .
O19W O 0.5138(5) 0.8583(3) 0.5258(3) 0.0479(13) Uani 1 1 d D . . . .
H19Y H 0.499(6) 0.8558(18) 0.5630(15) 0.072 Uiso 1 1 d D U . . .
H19Z H 0.541(6) 0.9045(17) 0.5261(16) 0.072 Uiso 1 1 d D U . . .
Ce2 Ce 0.35177(4) 0.76747(3) 0.81242(4) 0.04180(16) Uani 0.6667 1 d . . P A 1
O21W O 0.2025(7) 0.6961(5) 0.7410(4) 0.053(2) Uani 0.6667 1 d . . P A 1
O22W O 0.4533(9) 0.6654(9) 0.7860(7) 0.090(4) Uani 0.6667 1 d . U P A 1
O23W O 0.3022(5) 0.6398(4) 0.8465(4) 0.0397(16) Uani 0.6667 1 d . . P A 1
O24W O 0.2214(4) 0.7850(4) 0.8775(4) 0.0349(14) Uani 0.6667 1 d . . P A 1
O25W O 0.4379(8) 0.7495(8) 0.9273(7) 0.087(4) Uani 0.6667 1 d . . P A 1
O26W O 0.4071(6) 0.8839(7) 0.9045(5) 0.072(3) Uani 0.6667 1 d . . P A 1
O27W O 0.2892(7) 0.8836(6) 0.7907(4) 0.059(2) Uani 0.6667 1 d . . P A 1
O28W O 0.5183(7) 0.8320(7) 0.8111(7) 0.075(3) Uani 0.6667 1 d . . P A 1
O29W O 0.3615(10) 0.7698(8) 0.6972(6) 0.089(4) Uani 0.6667 1 d . U P A 1
Ce2' Ce 0.30937(11) 0.72339(9) 0.75199(8) 0.0526(3) Uiso 0.3333 1 d D . P B 2
O21' O 0.265(3) 0.6005(15) 0.795(2) 0.142(13) Uiso 0.3333 1 d D . P B 2
O22' O 0.1425(8) 0.6986(19) 0.7568(16) 0.105(9) Uiso 0.3333 1 d D . P B 2
O23' O 0.3853(12) 0.6166(9) 0.7019(9) 0.059(5) Uiso 0.3333 1 d D . P B 2
O24' O 0.4256(12) 0.7806(12) 0.6906(10) 0.068(5) Uiso 0.3333 1 d D . P B 2
O25' O 0.2384(19) 0.8276(13) 0.7107(14) 0.099(8) Uiso 0.3333 1 d D . P B 2
O26' O 0.379(2) 0.8583(10) 0.8143(14) 0.113(10) Uiso 0.3333 1 d D . P B 2
O27' O 0.4556(11) 0.7104(15) 0.8205(11) 0.077(6) Uiso 0.3333 1 d D . P B 2
O28' O 0.288(3) 0.760(3) 0.8686(8) 0.159(15) Uiso 0.3333 1 d D . P B 2
O1 O -0.0205(4) 0.9257(3) 0.1197(3) 0.0448(12) Uani 1 1 d . . . . .
H1A H -0.048602 0.879150 0.107252 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1265(5) 1.0434(4) 0.1716(4) 0.0432(16) Uani 1 1 d . . . . .
H10A H 0.067864 1.049248 0.187588 0.052 Uiso 1 1 calc R U . . .
H10B H 0.163621 1.096578 0.177350 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0352(5) 0.9429(4) 0.0767(4) 0.0411(16) Uani 1 1 d . . . . .
C12 C 0.0206(5) 0.9030(4) 0.0109(4) 0.0393(15) Uani 1 1 d . . . . .
C13 C 0.0825(5) 0.9252(4) -0.0300(4) 0.0426(16) Uani 1 1 d . . . . .
H13 H 0.075072 0.898129 -0.073993 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1540(5) 0.9860(4) -0.0066(4) 0.0436(16) Uani 1 1 d . . . . .
C15 C 0.1689(6) 1.0249(4) 0.0578(4) 0.0473(18) Uani 1 1 d . . . . .
H15 H 0.219873 1.065982 0.073083 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1095(5) 1.0039(4) 0.1004(4) 0.0404(15) Uani 1 1 d . . . . .
S1 S 0.23456(14) 1.01264(13) -0.05634(11) 0.0493(5) Uani 1 1 d . . . . .
O11 O 0.2010(4) 0.9686(4) -0.1231(3) 0.0573(15) Uani 1 1 d . . . . .
O12 O 0.2460(7) 1.0961(4) -0.0508(4) 0.085(2) Uani 1 1 d . . . . .
O13 O 0.3183(4) 0.9887(5) -0.0307(4) 0.070(2) Uani 1 1 d . . . . .
O2 O -0.1224(3) 0.7745(3) 0.0898(2) 0.0388(10) Uani 1 1 d . . . . .
H2A H -0.103505 0.785960 0.129929 0.058 Uiso 1 1 calc R U . . .
C20 C -0.0565(5) 0.8344(4) -0.0135(4) 0.0379(14) Uani 1 1 d . . . . .
H20A H -0.070112 0.825984 -0.061510 0.045 Uiso 1 1 calc R U . . .
H20B H -0.111779 0.846690 0.004798 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0647(5) 0.7322(4) 0.0584(3) 0.0358(13) Uani 1 1 d . . . . .
C22 C -0.0383(4) 0.6653(4) 0.0777(3) 0.0319(12) Uani 1 1 d . . . . .
C23 C 0.0210(4) 0.6263(3) 0.0432(3) 0.0301(12) Uani 1 1 d . . . . .
H23 H 0.040068 0.581422 0.056010 0.036 Uiso 1 1 calc R U . . .
C24 C 0.0520(4) 0.6522(3) -0.0093(3) 0.0299(11) Uani 1 1 d . . . . .
C25 C 0.0254(5) 0.7185(4) -0.0283(3) 0.0344(13) Uani 1 1 d . . . . .
H25 H 0.047333 0.735867 -0.064715 0.041 Uiso 1 1 calc R U . . .
C26 C -0.0328(5) 0.7592(4) 0.0055(3) 0.0347(13) Uani 1 1 d . . . . .
S2 S 0.12758(11) 0.60229(10) -0.05250(8) 0.0333(3) Uani 1 1 d . . . . .
O21 O 0.1567(4) 0.5458(3) -0.0165(2) 0.0382(10) Uani 1 1 d . . . . .
O22 O 0.0763(4) 0.5662(3) -0.1166(2) 0.0436(11) Uani 1 1 d . . . . .
O23 O 0.2032(4) 0.6650(3) -0.0557(3) 0.0475(12) Uani 1 1 d . . . . .
O3 O -0.0178(3) 0.7860(3) 0.2094(2) 0.0355(10) Uani 1 1 d . . . . .
H3A H 0.007990 0.832235 0.226629 0.053 Uiso 1 1 calc R U . . .
C30 C -0.0690(4) 0.6358(4) 0.1366(3) 0.0304(11) Uani 1 1 d . . . . .
H30A H -0.121220 0.660259 0.149620 0.036 Uiso 1 1 calc R U . . .
H30B H -0.089491 0.577980 0.124925 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0339(4) 0.7340(4) 0.2282(3) 0.0303(11) Uani 1 1 d . . . . .
C32 C 0.1071(4) 0.7555(4) 0.2791(3) 0.0317(12) Uani 1 1 d . . . . .
C33 C 0.1540(4) 0.6974(4) 0.2939(3) 0.0302(12) Uani 1 1 d . . . . .
H33 H 0.203799 0.710235 0.328203 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1289(4) 0.6199(4) 0.2590(3) 0.0286(11) Uani 1 1 d . . . . .
C35 C 0.0566(4) 0.5993(4) 0.2089(3) 0.0307(12) Uani 1 1 d . . . . .
H35 H 0.040638 0.546426 0.185510 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0075(4) 0.6554(4) 0.1928(3) 0.0284(11) Uani 1 1 d . . . . .
S3 S 0.19513(11) 0.54918(9) 0.27639(8) 0.0314(3) Uani 1 1 d . . . . .
O31 O 0.1430(3) 0.4724(3) 0.2442(2) 0.0399(11) Uani 1 1 d . . . . .
O32 O 0.2802(3) 0.5680(3) 0.2496(2) 0.0361(10) Uani 1 1 d . . . . .
O33 O 0.2126(3) 0.5593(3) 0.3467(2) 0.0383(10) Uani 1 1 d . . . . .
O4 O 0.0449(3) 0.9389(3) 0.2560(3) 0.0403(11) Uani 1 1 d . . . . .
H4A H 0.013274 0.940290 0.220871 0.060 Uiso 1 1 calc R U . . .
C40 C 0.1362(5) 0.8387(4) 0.3166(3) 0.0355(13) Uani 1 1 d . . . . .
H40A H 0.178233 0.838624 0.356280 0.043 Uiso 1 1 calc R U . . .
H40B H 0.081888 0.858947 0.330649 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1346(5) 0.9427(4) 0.2470(3) 0.0362(13) Uani 1 1 d . . . . .
C42 C 0.1772(5) 0.9928(4) 0.2106(3) 0.0368(14) Uani 1 1 d . . . . .
C43 C 0.2691(5) 0.9943(4) 0.2080(4) 0.0391(14) Uani 1 1 d . . . . .
H43 H 0.299524 1.028597 0.184123 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3180(5) 0.9474(3) 0.2391(3) 0.0353(13) Uani 1 1 d D . . . .
C45 C 0.2741(4) 0.8959(4) 0.2728(3) 0.0331(12) Uani 1 1 d . . . . .
H45 H 0.306663 0.861607 0.292392 0.040 Uiso 1 1 calc R U . . .
C46 C 0.1833(4) 0.8944(4) 0.2781(3) 0.0336(13) Uani 1 1 d . . . . .
S4 S 0.43421(12) 0.95075(12) 0.23036(9) 0.0430(4) Uani 1 1 d D . . . .
O41 O 0.4396(6) 0.9167(6) 0.1654(3) 0.0540(12) Uiso 0.575(10) 1 d D . P C 1
O42 O 0.4754(5) 1.0330(4) 0.2442(5) 0.0540(12) Uiso 0.575(10) 1 d D . P C 1
O43 O 0.4749(5) 0.9117(6) 0.2756(4) 0.0540(12) Uiso 0.575(10) 1 d D . P C 1
O44 O 0.4409(7) 0.8851(6) 0.1816(6) 0.0540(12) Uiso 0.425(10) 1 d D . P C 2
O45 O 0.4686(7) 1.0219(5) 0.2127(7) 0.0540(12) Uiso 0.425(10) 1 d D . P C 2
O46 O 0.4824(6) 0.9456(9) 0.2913(4) 0.0540(12) Uiso 0.425(10) 1 d D . P C 2
O5 O -0.0524(3) 0.2245(3) 0.5569(2) 0.0404(11) Uani 1 1 d . . . . .
H5A H -0.039012 0.201308 0.521726 0.061 Uiso 1 1 calc R U . . .
C50 C 0.0083(5) 0.3911(4) 0.6137(3) 0.0345(13) Uani 1 1 d . . . . .
H50A H 0.008293 0.430750 0.653543 0.041 Uiso 1 1 calc R U . . .
H50B H -0.055848 0.369841 0.594417 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0241(4) 0.2458(4) 0.6027(3) 0.0330(12) Uani 1 1 d . . . . .
C52 C 0.0688(5) 0.1850(4) 0.6192(3) 0.0367(14) Uani 1 1 d . . . . .
C53 C 0.1432(5) 0.2066(4) 0.6683(3) 0.0377(14) Uani 1 1 d . . . . .
H53 H 0.173415 0.167105 0.681665 0.045 Uiso 1 1 calc R U . . .
C54 C 0.1738(5) 0.2841(5) 0.6976(3) 0.0392(15) Uani 1 1 d . . . . .
C55 C 0.1303(5) 0.3441(4) 0.6799(3) 0.0375(14) Uani 1 1 d . . . . .
H55 H 0.152495 0.397467 0.700567 0.045 Uiso 1 1 calc R U . . .
C56 C 0.0538(4) 0.3248(4) 0.6316(3) 0.0338(13) Uani 1 1 d . . . . .
S5 S 0.26804(12) 0.30770(14) 0.76043(9) 0.0452(4) Uani 1 1 d . . . . .
O51 O 0.2870(5) 0.3918(5) 0.7806(3) 0.0668(18) Uani 1 1 d . . . . .
O52 O 0.3428(4) 0.2791(5) 0.7321(3) 0.0645(18) Uani 1 1 d . . . . .
O53 O 0.2422(4) 0.2693(5) 0.8127(3) 0.0671(19) Uani 1 1 d . . . . .
O6 O -0.0026(3) 0.1274(3) 0.4550(3) 0.0420(11) Uani 1 1 d . . . . .
H6A H 0.007151 0.157866 0.429138 0.063 Uiso 1 1 calc R U . . .
C60 C 0.0391(5) 0.1007(4) 0.5852(4) 0.0406(15) Uani 1 1 d . . . . .
H60A H -0.026255 0.091802 0.567071 0.049 Uiso 1 1 calc R U . . .
H60B H 0.046509 0.066097 0.616989 0.049 Uiso 1 1 calc R U . . .
C61 C 0.0747(5) 0.0967(4) 0.4698(4) 0.0356(13) Uani 1 1 d . . . . .
C62 C 0.1289(5) 0.0826(4) 0.4209(3) 0.0340(13) Uani 1 1 d . . . . .
C63 C 0.2051(5) 0.0473(4) 0.4343(3) 0.0333(12) Uani 1 1 d . . . . .
H63 H 0.242874 0.036043 0.401813 0.040 Uiso 1 1 calc R U . . .
C64 C 0.2252(4) 0.0288(4) 0.4946(3) 0.0345(13) Uani 1 1 d . . . . .
C65 C 0.1708(5) 0.0445(4) 0.5425(4) 0.0370(14) Uani 1 1 d . . . . .
H65 H 0.185669 0.031733 0.583732 0.044 Uiso 1 1 calc R U . . .
C66 C 0.0944(5) 0.0790(4) 0.5305(3) 0.0367(14) Uani 1 1 d . . . . .
S6 S 0.31687(12) -0.01937(11) 0.51164(9) 0.0388(4) Uani 1 1 d . . . . .
O61 O 0.3819(3) -0.0023(3) 0.4671(3) 0.0420(11) Uani 1 1 d . . . . .
O62 O 0.2788(4) -0.1036(3) 0.4989(3) 0.0513(14) Uani 1 1 d . . . . .
O63 O 0.3529(4) 0.0116(4) 0.5796(3) 0.0524(14) Uani 1 1 d . . . . .
O7 O 0.0016(3) 0.2283(3) 0.3721(3) 0.0394(10) Uani 1 1 d . . . . .
H7A H -0.008917 0.257545 0.405554 0.059 Uiso 1 1 calc R U . . .
C70 C 0.1074(5) 0.1031(4) 0.3548(3) 0.0407(15) Uani 1 1 d . . . . .
H70A H 0.040494 0.092542 0.341966 0.049 Uiso 1 1 calc R U . . .
H70B H 0.133764 0.068188 0.322437 0.049 Uiso 1 1 calc R U . . .
C71 C 0.0911(5) 0.2485(4) 0.3641(3) 0.0338(12) Uani 1 1 d . . . . .
C72 C 0.1268(5) 0.3269(4) 0.3657(3) 0.0341(13) Uani 1 1 d . . . . .
C73 C 0.2151(5) 0.3448(4) 0.3523(3) 0.0342(13) Uani 1 1 d . . . . .
H73 H 0.240962 0.397874 0.352981 0.041 Uiso 1 1 calc R U . . .
C74 C 0.2658(5) 0.2856(4) 0.3378(3) 0.0412(15) Uani 1 1 d D . . . .
C75 C 0.2311(5) 0.2079(4) 0.3392(3) 0.0380(14) Uani 1 1 d . . . . .
H75 H 0.267472 0.168228 0.330834 0.046 Uiso 1 1 calc R U . . .
C76 C 0.1436(5) 0.1886(4) 0.3527(3) 0.0347(13) Uani 1 1 d . . . . .
S7 S 0.37856(14) 0.30541(15) 0.31931(10) 0.0527(5) Uani 1 1 d D . . . .
O71 O 0.4149(6) 0.3872(4) 0.3540(5) 0.0555(12) Uiso 0.5 1 d D . P D 1
O72 O 0.3749(6) 0.3073(7) 0.2528(3) 0.0555(12) Uiso 0.5 1 d D . P D 1
O73 O 0.4305(6) 0.2552(6) 0.3422(5) 0.0555(12) Uiso 0.5 1 d D . P D 1
O74 O 0.4083(6) 0.3849(4) 0.3317(5) 0.0555(12) Uiso 0.5 1 d D . P D 2
O75 O 0.3755(6) 0.2680(6) 0.2522(3) 0.0555(12) Uiso 0.5 1 d D . P D 2
O76 O 0.4313(6) 0.2638(7) 0.3580(5) 0.0555(12) Uiso 0.5 1 d D . P D 2
O8 O -0.0171(4) 0.3271(3) 0.4796(3) 0.0439(12) Uani 1 1 d . . . . .
H8A H -0.038057 0.313370 0.511818 0.066 Uiso 1 1 calc R U . . .
C80 C 0.0707(5) 0.3913(4) 0.3815(3) 0.0340(13) Uani 1 1 d . . . . .
H80A H 0.005257 0.368411 0.368452 0.041 Uiso 1 1 calc R U . . .
H80B H 0.085911 0.431870 0.355476 0.041 Uiso 1 1 calc R U . . .
C81 C 0.0424(4) 0.3959(4) 0.4995(3) 0.0318(12) Uani 1 1 d . . . . .
C82 C 0.0566(4) 0.4311(4) 0.5653(3) 0.0300(12) Uani 1 1 d . . . . .
C83 C 0.1150(4) 0.5033(4) 0.5859(3) 0.0336(13) Uani 1 1 d . . . . .
H83 H 0.125670 0.528366 0.630537 0.040 Uiso 1 1 calc R U . . .
C84 C 0.1574(4) 0.5383(4) 0.5409(3) 0.0346(13) Uani 1 1 d D . . . .
C85 C 0.1440(4) 0.5026(4) 0.4757(3) 0.0327(12) Uani 1 1 d . . . . .
H85 H 0.174442 0.527562 0.445820 0.039 Uiso 1 1 calc R U . . .
C86 C 0.0865(4) 0.4308(4) 0.4538(3) 0.0323(12) Uani 1 1 d . . . . .
S8 S 0.23049(17) 0.62884(11) 0.56589(11) 0.0557(6) Uani 1 1 d D . . . .
O81 O 0.3147(4) 0.6215(5) 0.5910(4) 0.0626(14) Uani 0.6667 1 d D . P E 1
O82 O 0.1835(6) 0.6769(4) 0.6109(4) 0.0626(14) Uani 0.6667 1 d D . P E 1
O83 O 0.2294(7) 0.6659(4) 0.5094(4) 0.0626(14) Uani 0.6667 1 d D . P E 1
O84 O 0.2213(11) 0.6637(7) 0.6292(5) 0.0626(14) Uani 0.3333 1 d D . P B 2
O85 O 0.2188(11) 0.6764(6) 0.5204(6) 0.0626(14) Uani 0.3333 1 d D . P E 2
O86 O 0.3232(5) 0.6104(7) 0.5671(8) 0.0626(14) Uani 0.3333 1 d D . P E 2
C1 C 0.4385(6) 0.6059(5) 0.0456(5) 0.0498(19) Uani 1 1 d . . . . .
C2 C 0.5317(6) 0.6410(4) 0.0572(4) 0.0457(17) Uani 1 1 d . . . . .
H2 H 0.558457 0.668930 0.099558 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5836(5) 0.6350(4) 0.0076(4) 0.0429(16) Uani 1 1 d . . . . .
C4 C 0.5460(5) 0.5945(4) -0.0540(4) 0.0466(17) Uani 1 1 d . . . . .
H4 H 0.582509 0.590171 -0.087991 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4532(6) 0.5593(5) -0.0665(5) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.427196 0.531245 -0.108932 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4002(6) 0.5657(5) -0.0172(5) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.337419 0.542705 -0.025993 0.063 Uiso 1 1 calc R U . . .
C01 C 0.3821(6) 0.6113(5) 0.1000(5) 0.056(2) Uani 1 1 d . . . . .
H01A H 0.341562 0.560035 0.095814 0.067 Uiso 1 1 calc R U . . .
H01B H 0.423106 0.621382 0.141905 0.067 Uiso 1 1 calc R U . . .
N01 N 0.3267(4) 0.6733(4) 0.1011(3) 0.0432(14) Uani 1 1 d . . . . .
C02 C 0.3332(5) 0.7311(5) 0.0675(4) 0.0444(17) Uani 1 1 d . . . . .
H02 H 0.374994 0.738661 0.037602 0.053 Uiso 1 1 calc R U . . .
N02 N 0.2721(4) 0.7762(4) 0.0824(3) 0.0416(13) Uani 1 1 d . . . . .
C03 C 0.2267(5) 0.7476(6) 0.1279(4) 0.0498(19) Uani 1 1 d . . . . .
H03 H 0.179640 0.769207 0.147581 0.060 Uiso 1 1 calc R U . . .
C04 C 0.2596(6) 0.6835(6) 0.1403(4) 0.054(2) Uani 1 1 d . . . . .
H04 H 0.240563 0.651786 0.169975 0.065 Uiso 1 1 calc R U . . .
C05 C 0.2559(6) 0.8431(5) 0.0535(4) 0.0473(17) Uani 1 1 d . . . . .
H05A H 0.276123 0.837086 0.010611 0.071 Uiso 1 1 calc R U . . .
H05B H 0.290067 0.891848 0.081605 0.071 Uiso 1 1 calc R U . . .
H05C H 0.190710 0.845496 0.048813 0.071 Uiso 1 1 calc R U . . .
C91 C 0.6841(5) 0.6757(6) 0.0241(5) 0.054(2) Uani 1 1 d . . . . .
H91A H 0.686687 0.733356 0.035728 0.065 Uiso 1 1 calc R U . . .
H91B H 0.712514 0.658707 0.062678 0.065 Uiso 1 1 calc R U . . .
N91 N 0.7370(4) 0.6580(4) -0.0297(3) 0.0421(13) Uani 1 1 d . . . . .
C92 C 0.7451(5) 0.7004(5) -0.0761(4) 0.0452(17) Uani 1 1 d . . . . .
H92 H 0.719519 0.746251 -0.079199 0.054 Uiso 1 1 calc R U . . .
N92 N 0.7950(4) 0.6668(4) -0.1168(3) 0.0424(13) Uani 1 1 d . . . . .
C93 C 0.8189(5) 0.6013(4) -0.0963(4) 0.0415(15) Uani 1 1 d . . . . .
H93 H 0.854715 0.566535 -0.116867 0.050 Uiso 1 1 calc R U . . .
C94 C 0.7823(5) 0.5959(4) -0.0422(4) 0.0414(15) Uani 1 1 d . . . . .
H94 H 0.786825 0.556432 -0.017107 0.050 Uiso 1 1 calc R U . . .
C95 C 0.8218(6) 0.6972(5) -0.1731(4) 0.0499(18) Uani 1 1 d . . . . .
H95A H 0.783169 0.734954 -0.183273 0.075 Uiso 1 1 calc R U . . .
H95B H 0.814677 0.653454 -0.210517 0.075 Uiso 1 1 calc R U . . .
H95C H 0.885664 0.723431 -0.163202 0.075 Uiso 1 1 calc R U . . .
O01W O 0.1722(4) 0.8249(3) 0.5785(3) 0.0485(13) Uani 1 1 d D . . . .
H01Y H 0.190(6) 0.844(5) 0.547(2) 0.073 Uiso 1 1 d D U . . .
H01Z H 0.202(6) 0.853(5) 0.6141(19) 0.073 Uiso 1 1 d D U . . .
O02W O 0.4898(4) 0.7484(4) 0.2116(3) 0.0565(15) Uani 1 1 d D . . . .
H02Y H 0.477(6) 0.767(6) 0.178(3) 0.085 Uiso 1 1 d D U . . .
H02Z H 0.5470(13) 0.750(7) 0.219(5) 0.085 Uiso 1 1 d D U . . .
O03W O 0.4277(4) 0.8946(4) 0.6354(3) 0.0545(14) Uani 1 1 d D . . . .
H03Y H 0.471(2) 0.911(5) 0.6668(18) 0.082 Uiso 1 1 d D U . . .
H03Z H 0.403(6) 0.933(3) 0.627(5) 0.082 Uiso 1 1 d D U . . .
O04W O 0.0662(5) 0.9573(4) 0.7721(4) 0.0641(17) Uani 1 1 d D . . . .
H04Y H 0.097(7) 0.989(5) 0.753(4) 0.096 Uiso 1 1 d D U . . .
H04Z H 0.075(8) 0.975(6) 0.8129(9) 0.096 Uiso 1 1 d D U . . .
O05W O 0.0288(5) 0.6371(4) 0.7795(3) 0.0615(16) Uani 1 1 d D . . . .
H05Y H 0.038(9) 0.644(6) 0.8208(5) 0.092 Uiso 1 1 d D U . . .
H05Z H 0.031(9) 0.589(2) 0.763(4) 0.092 Uiso 1 1 d D U . . .
O06W O 0.0501(5) 0.8039(4) 0.8203(4) 0.0678(18) Uani 1 1 d D . . . .
H06Y H 0.032(9) 0.7558(18) 0.802(4) 0.102 Uiso 1 1 d D U . . .
H06Z H 0.060(9) 0.831(5) 0.791(3) 0.102 Uiso 1 1 d D U . . .
O07W O 0.1938(7) 0.9386(5) 0.6893(4) 0.064(2) Uani 0.75 1 d . . P . .
O08W O 0.3207(8) 0.0720(6) 0.7196(5) 0.079(3) Uani 0.75 1 d . . P . .
O09W O 0.3203(8) 0.1487(5) 0.8466(6) 0.085(3) Uani 0.75 1 d . . P . .
O20W O 0.1850(10) 0.5138(6) 0.7864(7) 0.090(4) Uani 0.6667 1 d . . P F 1
O30W O 0.7866(7) 0.7030(6) 0.4745(5) 0.062(2) Uani 0.6667 1 d . . P G 1
O31W O 0.5615(9) 0.4854(7) 0.7156(7) 0.081(3) Uani 0.6667 1 d . . P H 1
O32W O 0.5977(11) 0.5188(7) 0.5274(7) 0.067(5) Uani 0.5 1 d . . P I 1
O33W O 0.5228(10) 0.8466(9) 0.0364(9) 0.075(4) Uani 0.5 1 d . . P J 1
O34W O 0.4537(12) 0.9910(9) 0.0686(7) 0.090(6) Uani 0.5 1 d . . P K 1
O35W O 0.4151(12) 0.5151(10) 0.7730(9) 0.086(5) Uani 0.5 1 d . . P L 1
O36W O 0.6740(11) 0.8253(8) 0.8547(9) 0.079(4) Uani 0.5 1 d . . P M 1
O37W O 0.6673(11) 0.5591(10) 0.4616(9) 0.082(4) Uani 0.5 1 d . U P N 1
O38W O 0.4900(15) 0.8300(13) 0.7655(12) 0.066(5) Uani 0.3333 1 d . U P O 3
O39W O 0.6104(7) 0.5411(6) 0.7910(5) 0.058(2) Uani 0.6667 1 d . . P P 2
O40W O 0.6444(10) 0.8365(9) 0.9243(8) 0.072(4) Uiso 0.5 1 d . . P Q 2
O41W O 0.7222(11) 0.6206(10) 0.4662(8) 0.076(4) Uiso 0.5 1 d . . P R 2
O42W O 0.4360(11) 0.4796(10) 0.7296(8) 0.077(4) Uiso 0.5 1 d . . P S 2
O43W O 0.5638(14) 0.5197(13) 0.5579(10) 0.089(6) Uiso 0.5 1 d . . P T 2
O44W O 0.5770(15) 0.9398(13) 0.9109(11) 0.066(5) Uiso 0.3333 1 d . . P U 2
O45W O 0.537(2) 0.8337(18) 0.0787(16) 0.070(7) Uiso 0.25 1 d . . P V 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
Ce1 O16W 2.489(5) . ?
Ce1 O15W 2.507(5) . ?
Ce1 O17W 2.512(6) . ?
Ce1 O19W 2.519(5) . ?
Ce1 O18W 2.523(5) . ?
Ce1 O14W 2.528(6) . ?
Ce1 O13W 2.535(5) . ?
Ce1 O12W 2.546(5) . ?
Ce1 O11W 2.548(6) . ?
O11W H11Y 0.850(5) . ?
O11W H11Z 0.850(5) . ?
O12W H12Y 0.851(5) . ?
O12W H12Z 0.851(5) . ?
O13W H13Y 0.850(5) . ?
O13W H13Z 0.850(5) . ?
O14W H14Y 0.850(5) . ?
O14W H14Z 0.850(5) . ?
O15W H15Y 0.849(5) . ?
O15W H15Z 0.850(5) . ?
O16W H16Y 0.850(5) . ?
O16W H16Z 0.850(5) . ?
O17W H17Y 0.850(5) . ?
O17W H17Z 0.849(5) . ?
O18W H18Y 0.850(5) . ?
O18W H18Z 0.850(5) . ?
O19W H19Y 0.850(5) . ?
O19W H19Z 0.850(5) . ?
Ce2 O27W 2.459(8) . ?
Ce2 O29W 2.461(13) . ?
Ce2 O23W 2.507(8) . ?
Ce2 O26W 2.515(11) . ?
Ce2 O24W 2.538(7) . ?
Ce2 O22W 2.545(14) . ?
Ce2 O21W 2.563(10) . ?
Ce2 O28W 2.588(10) . ?
Ce2 O25W 2.710(12) . ?
Ce2' O23' 2.473(9) . ?
Ce2' O24' 2.486(9) . ?
Ce2' O25' 2.487(10) . ?
Ce2' O22' 2.492(10) . ?
Ce2' O26' 2.498(10) . ?
Ce2' O28' 2.499(10) . ?
Ce2' O21' 2.511(10) . ?
Ce2' O27' 2.552(10) . ?
Ce2' O84 2.719(11) . ?
O1 C11 1.346(10) . ?
O1 H1A 0.8400 . ?
C10 C16 1.513(11) . ?
C10 C42 1.539(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.399(10) . ?
C11 C12 1.415(10) . ?
C12 C13 1.397(11) . ?
C12 C20 1.509(9) . ?
C13 C14 1.369(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(11) . ?
C14 S1 1.754(9) . ?
C15 C16 1.394(12) . ?
C15 H15 0.9500 . ?
S1 O12 1.428(7) . ?
S1 O13 1.461(7) . ?
S1 O11 1.472(7) . ?
O2 C21 1.373(8) . ?
O2 H2A 0.8400 . ?
C20 C26 1.524(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.395(10) . ?
C21 C22 1.404(9) . ?
C22 C23 1.393(9) . ?
C22 C30 1.522(9) . ?
C23 C24 1.373(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(9) . ?
C24 S2 1.768(6) . ?
C25 C26 1.389(10) . ?
C25 H25 0.9500 . ?
S2 O21 1.440(5) . ?
S2 O22 1.460(5) . ?
S2 O23 1.473(5) . ?
O3 C31 1.366(8) . ?
O3 H3A 0.8400 . ?
C30 C36 1.507(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.402(9) . ?
C31 C36 1.417(8) . ?
C32 C33 1.383(9) . ?
C32 C40 1.502(9) . ?
C33 C34 1.396(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(9) . ?
C34 S3 1.764(6) . ?
C35 C36 1.381(9) . ?
C35 H35 0.9500 . ?
S3 O33 1.452(5) . ?
S3 O31 1.455(5) . ?
S3 O32 1.470(5) . ?
O4 C41 1.374(8) . ?
O4 H4A 0.8400 . ?
C40 C46 1.525(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.398(10) . ?
C41 C46 1.400(10) . ?
C42 C43 1.382(10) . ?
C43 C44 1.385(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(9) . ?
C44 S4 1.767(7) . ?
C45 C46 1.376(9) . ?
C45 H45 0.9500 . ?
S4 O45 1.407(6) . ?
S4 O43 1.409(6) . ?
S4 O41 1.410(6) . ?
S4 O44 1.422(6) . ?
S4 O46 1.428(6) . ?
S4 O42 1.444(6) . ?
O5 C51 1.372(8) . ?
O5 H5A 0.8400 . ?
C50 C56 1.517(9) . ?
C50 C82 1.527(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.392(9) . ?
C51 C52 1.415(9) . ?
C52 C53 1.390(10) . ?
C52 C60 1.498(10) . ?
C53 C54 1.372(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.401(10) . ?
C54 S5 1.770(8) . ?
C55 C56 1.402(10) . ?
C55 H55 0.9500 . ?
S5 O51 1.433(8) . ?
S5 O52 1.442(6) . ?
S5 O53 1.452(6) . ?
O6 C61 1.376(8) . ?
O6 H6A 0.8400 . ?
C60 C66 1.523(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.386(10) . ?
C61 C62 1.395(10) . ?
C62 C63 1.404(9) . ?
C62 C70 1.515(10) . ?
C63 C64 1.382(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(9) . ?
C64 S6 1.755(7) . ?
C65 C66 1.391(10) . ?
C65 H65 0.9500 . ?
S6 O63 1.449(6) . ?
S6 O62 1.465(6) . ?
S6 O61 1.466(5) . ?
O7 C71 1.374(8) . ?
O7 H7A 0.8400 . ?
C70 C76 1.526(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.390(9) . ?
C71 C76 1.407(9) . ?
C72 C73 1.388(9) . ?
C72 C80 1.518(9) . ?
C73 C74 1.386(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.389(10) . ?
C74 S7 1.777(7) . ?
C75 C76 1.380(10) . ?
C75 H75 0.9500 . ?
S7 O74 1.366(6) . ?
S7 O73 1.376(6) . ?
S7 O72 1.405(6) . ?
S7 O76 1.438(6) . ?
S7 O75 1.443(6) . ?
S7 O71 1.478(6) . ?
O8 C81 1.355(8) . ?
O8 H8A 0.8400 . ?
C80 C86 1.535(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.392(9) . ?
C81 C86 1.408(9) . ?
C82 C83 1.393(9) . ?
C83 C84 1.383(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(9) . ?
C84 S8 1.745(7) . ?
C85 C86 1.384(9) . ?
C85 H85 0.9500 . ?
S8 O81 1.348(6) . ?
S8 O85 1.395(7) . ?
S8 O84 1.397(7) . ?
S8 O83 1.458(6) . ?
S8 O82 1.466(6) . ?
S8 O86 1.473(7) . ?
C1 C6 1.398(13) . ?
C1 C2 1.416(11) . ?
C1 C01 1.499(13) . ?
C2 C3 1.372(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(11) . ?
C3 C91 1.539(11) . ?
C4 C5 1.410(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C01 N01 1.463(11) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
N01 C02 1.337(9) . ?
N01 C04 1.386(10) . ?
C02 N02 1.326(10) . ?
C02 H02 0.9500 . ?
N02 C03 1.363(9) . ?
N02 C05 1.456(10) . ?
C03 C04 1.348(13) . ?
C03 H03 0.9500 . ?
C04 H04 0.9500 . ?
C05 H05A 0.9800 . ?
C05 H05B 0.9800 . ?
C05 H05C 0.9800 . ?
C91 N91 1.473(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
N91 C92 1.338(10) . ?
N91 C94 1.369(10) . ?
C92 N92 1.319(11) . ?
C92 H92 0.9500 . ?
N92 C93 1.379(9) . ?
N92 C95 1.460(10) . ?
C93 C94 1.335(11) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O01W H01Y 0.850(5) . ?
O01W H01Z 0.850(5) . ?
O02W H02Y 0.850(5) . ?
O02W H02Z 0.850(5) . ?
O03W H03Y 0.850(5) . ?
O03W H03Z 0.850(5) . ?
O04W H04Y 0.850(5) . ?
O04W H04Z 0.850(5) . ?
O05W H05Y 0.852(5) . ?
O05W H05Z 0.852(5) . ?
O06W H06Y 0.851(5) . ?
O06W H06Z 0.852(5) . ?

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
O16W Ce1 O15W 78.08(19) . . ?
O16W Ce1 O17W 79.64(19) . . ?
O15W Ce1 O17W 136.23(19) . . ?
O16W Ce1 O19W 81.38(19) . . ?
O15W Ce1 O19W 70.61(19) . . ?
O17W Ce1 O19W 141.2(2) . . ?
O16W Ce1 O18W 68.74(17) . . ?
O15W Ce1 O18W 65.93(19) . . ?
O17W Ce1 O18W 71.00(19) . . ?
O19W Ce1 O18W 131.01(19) . . ?
O16W Ce1 O14W 137.0(2) . . ?
O15W Ce1 O14W 97.3(3) . . ?
O17W Ce1 O14W 74.8(3) . . ?
O19W Ce1 O14W 138.0(2) . . ?
O18W Ce1 O14W 70.4(2) . . ?
O16W Ce1 O13W 134.40(19) . . ?
O15W Ce1 O13W 141.3(2) . . ?
O17W Ce1 O13W 78.51(19) . . ?
O19W Ce1 O13W 91.49(19) . . ?
O18W Ce1 O13W 137.1(2) . . ?
O14W Ce1 O13W 72.9(2) . . ?
O16W Ce1 O12W 69.01(16) . . ?
O15W Ce1 O12W 130.3(2) . . ?
O17W Ce1 O12W 73.2(2) . . ?
O19W Ce1 O12W 68.51(18) . . ?
O18W Ce1 O12W 128.21(18) . . ?
O14W Ce1 O12W 132.2(2) . . ?
O13W Ce1 O12W 66.53(19) . . ?
O16W Ce1 O11W 140.67(19) . . ?
O15W Ce1 O11W 69.0(2) . . ?
O17W Ce1 O11W 139.5(2) . . ?
O19W Ce1 O11W 68.0(2) . . ?
O18W Ce1 O11W 113.7(2) . . ?
O14W Ce1 O11W 70.1(2) . . ?
O13W Ce1 O11W 72.5(2) . . ?
O12W Ce1 O11W 117.9(2) . . ?
Ce1 O11W H11Y 124.1(19) . . ?
Ce1 O11W H11Z 123.9(19) . . ?
H11Y O11W H11Z 109.4(14) . . ?
Ce1 O12W H12Y 125.2(12) . . ?
Ce1 O12W H12Z 125.2(12) . . ?
H12Y O12W H12Z 109.0(14) . . ?
Ce1 O13W H13Y 125.3(10) . . ?
Ce1 O13W H13Z 125.3(10) . . ?
H13Y O13W H13Z 109.2(14) . . ?
Ce1 O14W H14Y 106(6) . . ?
Ce1 O14W H14Z 106(6) . . ?
H14Y O14W H14Z 109.5(14) . . ?
Ce1 O15W H15Y 124.6(15) . . ?
Ce1 O15W H15Z 124.3(15) . . ?
H15Y O15W H15Z 109.5(14) . . ?
Ce1 O16W H16Y 117(3) . . ?
Ce1 O16W H16Z 117(3) . . ?
H16Y O16W H16Z 109.7(14) . . ?
Ce1 O17W H17Y 111(5) . . ?
Ce1 O17W H17Z 111(5) . . ?
H17Y O17W H17Z 109.8(14) . . ?
Ce1 O18W H18Y 125.2(10) . . ?
Ce1 O18W H18Z 125.3(10) . . ?
H18Y O18W H18Z 109.3(14) . . ?
Ce1 O19W H19Y 125.2(9) . . ?
Ce1 O19W H19Z 125.1(9) . . ?
H19Y O19W H19Z 109.7(14) . . ?
O27W Ce2 O29W 74.0(4) . . ?
O27W Ce2 O23W 139.5(3) . . ?
O29W Ce2 O23W 120.2(4) . . ?
O27W Ce2 O26W 69.0(4) . . ?
O29W Ce2 O26W 124.4(4) . . ?
O23W Ce2 O26W 114.9(3) . . ?
O27W Ce2 O24W 71.0(3) . . ?
O29W Ce2 O24W 130.4(4) . . ?
O23W Ce2 O24W 72.4(2) . . ?
O26W Ce2 O24W 72.5(3) . . ?
O27W Ce2 O22W 150.6(4) . . ?
O29W Ce2 O22W 79.1(5) . . ?
O23W Ce2 O22W 65.8(3) . . ?
O26W Ce2 O22W 119.6(4) . . ?
O24W Ce2 O22W 137.6(3) . . ?
O27W Ce2 O21W 81.5(4) . . ?
O29W Ce2 O21W 69.5(4) . . ?
O23W Ce2 O21W 71.0(3) . . ?
O26W Ce2 O21W 139.1(3) . . ?
O24W Ce2 O21W 71.5(3) . . ?
O22W Ce2 O21W 100.1(4) . . ?
O27W Ce2 O28W 93.6(4) . . ?
O29W Ce2 O28W 75.2(4) . . ?
O23W Ce2 O28W 125.9(3) . . ?
O26W Ce2 O28W 67.5(4) . . ?
O24W Ce2 O28W 140.0(4) . . ?
O22W Ce2 O28W 67.9(4) . . ?
O21W Ce2 O28W 144.4(4) . . ?
O27W Ce2 O25W 126.9(4) . . ?
O29W Ce2 O25W 146.6(4) . . ?
O23W Ce2 O25W 63.7(4) . . ?
O26W Ce2 O25W 59.1(4) . . ?
O24W Ce2 O25W 83.0(3) . . ?
O22W Ce2 O25W 73.0(4) . . ?
O21W Ce2 O25W 132.9(3) . . ?
O28W Ce2 O25W 77.5(4) . . ?
O23' Ce2' O24' 71.7(7) . . ?
O23' Ce2' O25' 134.1(8) . . ?
O24' Ce2' O25' 77.0(9) . . ?
O23' Ce2' O22' 120.6(9) . . ?
O24' Ce2' O22' 143.0(9) . . ?
O25' Ce2' O22' 70.6(10) . . ?
O23' Ce2' O26' 128.8(9) . . ?
O24' Ce2' O26' 71.9(9) . . ?
O25' Ce2' O26' 67.9(11) . . ?
O22' Ce2' O26' 110.2(11) . . ?
O23' Ce2' O28' 127.5(12) . . ?
O24' Ce2' O28' 130.6(12) . . ?
O25' Ce2' O28' 98.3(13) . . ?
O22' Ce2' O28' 72.6(13) . . ?
O26' Ce2' O28' 61.3(13) . . ?
O23' Ce2' O21' 69.2(11) . . ?
O24' Ce2' O21' 139.7(11) . . ?
O25' Ce2' O21' 139.9(12) . . ?
O22' Ce2' O21' 69.4(12) . . ?
O26' Ce2' O21' 128.5(13) . . ?
O28' Ce2' O21' 70.7(15) . . ?
O23' Ce2' O27' 65.9(8) . . ?
O24' Ce2' O27' 79.3(8) . . ?
O25' Ce2' O27' 138.8(9) . . ?
O22' Ce2' O27' 137.5(9) . . ?
O26' Ce2' O27' 73.0(10) . . ?
O28' Ce2' O27' 72.9(13) . . ?
O21' Ce2' O27' 76.3(11) . . ?
O23' Ce2' O84 71.8(6) . . ?
O24' Ce2' O84 81.3(6) . . ?
O25' Ce2' O84 71.0(8) . . ?
O22' Ce2' O84 71.8(8) . . ?
O26' Ce2' O84 134.7(8) . . ?
O28' Ce2' O84 144.4(11) . . ?
O21' Ce2' O84 95.4(11) . . ?
O27' Ce2' O84 137.2(7) . . ?
C11 O1 H1A 109.5 . . ?
C16 C10 C42 108.9(6) . . ?
C16 C10 H10A 109.9 . . ?
C42 C10 H10A 109.9 . . ?
C16 C10 H10B 109.9 . . ?
C42 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O1 C11 C16 116.1(7) . . ?
O1 C11 C12 122.9(7) . . ?
C16 C11 C12 120.9(8) . . ?
C13 C12 C11 118.6(7) . . ?
C13 C12 C20 120.6(7) . . ?
C11 C12 C20 120.7(7) . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.5(8) . . ?
C13 C14 S1 120.7(7) . . ?
C15 C14 S1 117.6(6) . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 118.6(7) . . ?
C15 C16 C10 121.1(7) . . ?
C11 C16 C10 120.3(7) . . ?
O12 S1 O13 111.4(5) . . ?
O12 S1 O11 113.1(4) . . ?
O13 S1 O11 110.7(4) . . ?
O12 S1 C14 107.7(4) . . ?
O13 S1 C14 105.6(4) . . ?
O11 S1 C14 107.9(4) . . ?
C21 O2 H2A 109.5 . . ?
C12 C20 C26 111.5(5) . . ?
C12 C20 H20A 109.3 . . ?
C26 C20 H20A 109.3 . . ?
C12 C20 H20B 109.3 . . ?
C26 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
O2 C21 C26 116.2(6) . . ?
O2 C21 C22 122.7(6) . . ?
C26 C21 C22 121.1(6) . . ?
C23 C22 C21 118.7(6) . . ?
C23 C22 C30 118.7(5) . . ?
C21 C22 C30 122.6(6) . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 S2 120.1(5) . . ?
C25 C24 S2 119.4(5) . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 118.7(6) . . ?
C25 C26 C20 119.6(6) . . ?
C21 C26 C20 121.6(6) . . ?
O21 S2 O22 113.4(3) . . ?
O21 S2 O23 112.3(3) . . ?
O22 S2 O23 112.2(3) . . ?
O21 S2 C24 108.2(3) . . ?
O22 S2 C24 105.7(3) . . ?
O23 S2 C24 104.3(3) . . ?
C31 O3 H3A 109.5 . . ?
C36 C30 C22 110.9(5) . . ?
C36 C30 H30A 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C36 C30 H30B 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
O3 C31 C32 123.2(6) . . ?
O3 C31 C36 114.9(5) . . ?
C32 C31 C36 121.9(6) . . ?
C33 C32 C31 117.8(6) . . ?
C33 C32 C40 119.8(6) . . ?
C31 C32 C40 122.4(6) . . ?
C32 C33 C34 120.8(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 121.0(6) . . ?
C35 C34 S3 119.9(5) . . ?
C33 C34 S3 119.0(5) . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 118.4(6) . . ?
C35 C36 C30 121.6(6) . . ?
C31 C36 C30 120.0(5) . . ?
O33 S3 O31 113.5(3) . . ?
O33 S3 O32 110.9(3) . . ?
O31 S3 O32 112.3(3) . . ?
O33 S3 C34 107.1(3) . . ?
O31 S3 C34 106.8(3) . . ?
O32 S3 C34 105.6(3) . . ?
C41 O4 H4A 109.5 . . ?
C32 C40 C46 113.6(5) . . ?
C32 C40 H40A 108.8 . . ?
C46 C40 H40A 108.8 . . ?
C32 C40 H40B 108.8 . . ?
C46 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
O4 C41 C42 123.1(6) . . ?
O4 C41 C46 116.0(6) . . ?
C42 C41 C46 120.8(6) . . ?
C43 C42 C41 117.7(6) . . ?
C43 C42 C10 118.7(7) . . ?
C41 C42 C10 123.6(7) . . ?
C42 C43 C44 121.9(7) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C45 C44 C43 119.7(6) . . ?
C45 C44 S4 121.7(5) . . ?
C43 C44 S4 118.5(5) . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 119.8(6) . . ?
C45 C46 C40 119.5(6) . . ?
C41 C46 C40 120.7(6) . . ?
O43 S4 O41 112.8(5) . . ?
O45 S4 O44 110.7(6) . . ?
O45 S4 O46 110.1(6) . . ?
O44 S4 O46 110.2(6) . . ?
O43 S4 O42 110.1(5) . . ?
O41 S4 O42 109.8(5) . . ?
O45 S4 C44 109.8(4) . . ?
O43 S4 C44 109.0(4) . . ?
O41 S4 C44 108.3(4) . . ?
O44 S4 C44 107.9(4) . . ?
O46 S4 C44 107.9(4) . . ?
O42 S4 C44 106.6(4) . . ?
C51 O5 H5A 109.5 . . ?
C56 C50 C82 112.0(5) . . ?
C56 C50 H50A 109.2 . . ?
C82 C50 H50A 109.2 . . ?
C56 C50 H50B 109.2 . . ?
C82 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
O5 C51 C56 119.6(6) . . ?
O5 C51 C52 117.6(6) . . ?
C56 C51 C52 122.7(6) . . ?
C53 C52 C51 117.2(6) . . ?
C53 C52 C60 120.6(6) . . ?
C51 C52 C60 122.2(7) . . ?
C54 C53 C52 121.2(7) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 121.2(7) . . ?
C53 C54 S5 119.0(6) . . ?
C55 C54 S5 119.8(6) . . ?
C54 C55 C56 119.6(7) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 118.1(6) . . ?
C51 C56 C50 123.7(6) . . ?
C55 C56 C50 118.3(6) . . ?
O51 S5 O52 110.9(4) . . ?
O51 S5 O53 111.9(4) . . ?
O52 S5 O53 112.8(4) . . ?
O51 S5 C54 107.2(4) . . ?
O52 S5 C54 106.3(4) . . ?
O53 S5 C54 107.3(4) . . ?
C61 O6 H6A 109.5 . . ?
C52 C60 C66 111.4(5) . . ?
C52 C60 H60A 109.4 . . ?
C66 C60 H60A 109.4 . . ?
C52 C60 H60B 109.4 . . ?
C66 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
O6 C61 C66 120.0(6) . . ?
O6 C61 C62 117.4(6) . . ?
C66 C61 C62 122.6(6) . . ?
C61 C62 C63 117.8(6) . . ?
C61 C62 C70 122.3(6) . . ?
C63 C62 C70 119.9(6) . . ?
C64 C63 C62 120.1(6) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.8(6) . . ?
C63 C64 S6 121.2(5) . . ?
C65 C64 S6 117.9(5) . . ?
C64 C65 C66 120.5(7) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 118.2(6) . . ?
C61 C66 C60 122.1(6) . . ?
C65 C66 C60 119.6(6) . . ?
O63 S6 O62 112.4(4) . . ?
O63 S6 O61 113.6(3) . . ?
O62 S6 O61 111.1(3) . . ?
O63 S6 C64 105.9(3) . . ?
O62 S6 C64 106.2(3) . . ?
O61 S6 C64 107.0(3) . . ?
C71 O7 H7A 109.5 . . ?
C62 C70 C76 113.8(6) . . ?
C62 C70 H70A 108.8 . . ?
C76 C70 H70A 108.8 . . ?
C62 C70 H70B 108.8 . . ?
C76 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
O7 C71 C72 119.5(6) . . ?
O7 C71 C76 118.7(6) . . ?
C72 C71 C76 121.8(6) . . ?
C73 C72 C71 118.2(6) . . ?
C73 C72 C80 120.7(6) . . ?
C71 C72 C80 121.1(6) . . ?
C74 C73 C72 120.4(6) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 121.0(6) . . ?
C73 C74 S7 122.0(5) . . ?
C75 C74 S7 116.9(5) . . ?
C76 C75 C74 119.7(6) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C71 118.8(6) . . ?
C75 C76 C70 118.8(6) . . ?
C71 C76 C70 122.4(6) . . ?
O73 S7 O72 116.5(5) . . ?
O74 S7 O76 114.2(5) . . ?
O74 S7 O75 113.6(5) . . ?
O76 S7 O75 106.9(5) . . ?
O73 S7 O71 109.6(5) . . ?
O72 S7 O71 105.4(5) . . ?
O74 S7 C74 109.5(4) . . ?
O73 S7 C74 110.5(4) . . ?
O72 S7 C74 109.1(4) . . ?
O76 S7 C74 105.5(4) . . ?
O75 S7 C74 106.5(4) . . ?
O71 S7 C74 105.1(4) . . ?
C81 O8 H8A 109.5 . . ?
C72 C80 C86 113.2(5) . . ?
C72 C80 H80A 108.9 . . ?
C86 C80 H80A 108.9 . . ?
C72 C80 H80B 108.9 . . ?
C86 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
O8 C81 C82 118.4(6) . . ?
O8 C81 C86 119.9(6) . . ?
C82 C81 C86 121.7(6) . . ?
C81 C82 C83 118.8(6) . . ?
C81 C82 C50 120.3(6) . . ?
C83 C82 C50 120.9(6) . . ?
C84 C83 C82 119.5(6) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C83 C84 C85 121.4(6) . . ?
C83 C84 S8 120.1(5) . . ?
C85 C84 S8 118.4(4) . . ?
C86 C85 C84 120.3(6) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C85 C86 C81 118.1(6) . . ?
C85 C86 C80 120.6(6) . . ?
C81 C86 C80 121.3(6) . . ?
O85 S8 O84 114.3(7) . . ?
O81 S8 O83 113.4(5) . . ?
O81 S8 O82 114.5(5) . . ?
O83 S8 O82 104.3(5) . . ?
O85 S8 O86 107.8(6) . . ?
O84 S8 O86 107.6(7) . . ?
O81 S8 C84 112.5(4) . . ?
O85 S8 C84 110.6(5) . . ?
O84 S8 C84 110.6(5) . . ?
O83 S8 C84 106.2(4) . . ?
O82 S8 C84 105.1(3) . . ?
O86 S8 C84 105.4(5) . . ?
S8 O84 Ce2' 145.4(10) . . ?
C6 C1 C2 118.9(8) . . ?
C6 C1 C01 120.7(8) . . ?
C2 C1 C01 120.4(8) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 C91 117.1(7) . . ?
C4 C3 C91 122.3(8) . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.2(8) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
N01 C01 C1 113.2(6) . . ?
N01 C01 H01A 108.9 . . ?
C1 C01 H01A 108.9 . . ?
N01 C01 H01B 108.9 . . ?
C1 C01 H01B 108.9 . . ?
H01A C01 H01B 107.7 . . ?
C02 N01 C04 108.0(7) . . ?
C02 N01 C01 127.2(7) . . ?
C04 N01 C01 124.7(7) . . ?
N02 C02 N01 109.1(6) . . ?
N02 C02 H02 125.4 . . ?
N01 C02 H02 125.4 . . ?
C02 N02 C03 108.0(7) . . ?
C02 N02 C05 125.2(6) . . ?
C03 N02 C05 126.8(7) . . ?
C04 C03 N02 108.6(7) . . ?
C04 C03 H03 125.7 . . ?
N02 C03 H03 125.7 . . ?
C03 C04 N01 106.2(7) . . ?
C03 C04 H04 126.9 . . ?
N01 C04 H04 126.9 . . ?
N02 C05 H05A 109.5 . . ?
N02 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
N02 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
N91 C91 C3 113.2(7) . . ?
N91 C91 H91A 108.9 . . ?
C3 C91 H91A 108.9 . . ?
N91 C91 H91B 108.9 . . ?
C3 C91 H91B 108.9 . . ?
H91A C91 H91B 107.8 . . ?
C92 N91 C94 109.2(7) . . ?
C92 N91 C91 123.9(7) . . ?
C94 N91 C91 126.8(7) . . ?
N92 C92 N91 107.4(7) . . ?
N92 C92 H92 126.3 . . ?
N91 C92 H92 126.3 . . ?
C92 N92 C93 109.3(7) . . ?
C92 N92 C95 124.1(7) . . ?
C93 N92 C95 126.6(7) . . ?
C94 C93 N92 107.1(7) . . ?
C94 C93 H93 126.4 . . ?
N92 C93 H93 126.4 . . ?
C93 C94 N91 107.0(7) . . ?
C93 C94 H94 126.5 . . ?
N91 C94 H94 126.5 . . ?
N92 C95 H95A 109.5 . . ?
N92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
H01Y O01W H01Z 109.6(14) . . ?
H02Y O02W H02Z 109.8(14) . . ?
H03Y O03W H03Z 109.4(14) . . ?
H04Y O04W H04Z 109.8(14) . . ?
H05Y O05W H05Z 108.7(14) . . ?
H06Y O06W H06Z 109.1(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 -179.9(6) . . . . ?
C16 C11 C12 C13 0.6(9) . . . . ?
O1 C11 C12 C20 -3.9(10) . . . . ?
C16 C11 C12 C20 176.5(6) . . . . ?
C11 C12 C13 C14 -1.9(10) . . . . ?
C20 C12 C13 C14 -177.9(6) . . . . ?
C12 C13 C14 C15 2.5(11) . . . . ?
C12 C13 C14 S1 177.9(5) . . . . ?
C13 C14 C15 C16 -1.6(11) . . . . ?
S1 C14 C15 C16 -177.1(5) . . . . ?
C14 C15 C16 C11 0.2(10) . . . . ?
C14 C15 C16 C10 177.7(6) . . . . ?
O1 C11 C16 C15 -179.3(6) . . . . ?
C12 C11 C16 C15 0.3(10) . . . . ?
O1 C11 C16 C10 3.2(9) . . . . ?
C12 C11 C16 C10 -177.2(6) . . . . ?
C42 C10 C16 C15 -95.2(8) . . . . ?
C42 C10 C16 C11 82.2(8) . . . . ?
C13 C14 S1 O12 131.3(7) . . . . ?
C15 C14 S1 O12 -53.2(7) . . . . ?
C13 C14 S1 O13 -109.6(7) . . . . ?
C15 C14 S1 O13 66.0(7) . . . . ?
C13 C14 S1 O11 8.9(7) . . . . ?
C15 C14 S1 O11 -175.6(6) . . . . ?
C13 C12 C20 C26 97.1(8) . . . . ?
C11 C12 C20 C26 -78.7(8) . . . . ?
O2 C21 C22 C23 -179.6(6) . . . . ?
C26 C21 C22 C23 0.3(9) . . . . ?
O2 C21 C22 C30 -2.1(10) . . . . ?
C26 C21 C22 C30 177.8(6) . . . . ?
C21 C22 C23 C24 -0.8(9) . . . . ?
C30 C22 C23 C24 -178.4(5) . . . . ?
C22 C23 C24 C25 0.7(9) . . . . ?
C22 C23 C24 S2 179.8(5) . . . . ?
C23 C24 C25 C26 0.0(10) . . . . ?
S2 C24 C25 C26 -179.1(5) . . . . ?
C24 C25 C26 C21 -0.5(10) . . . . ?
C24 C25 C26 C20 176.3(6) . . . . ?
O2 C21 C26 C25 -179.7(6) . . . . ?
C22 C21 C26 C25 0.4(10) . . . . ?
O2 C21 C26 C20 3.5(9) . . . . ?
C22 C21 C26 C20 -176.4(6) . . . . ?
C12 C20 C26 C25 -76.6(8) . . . . ?
C12 C20 C26 C21 100.1(8) . . . . ?
C23 C24 S2 O21 -9.3(6) . . . . ?
C25 C24 S2 O21 169.8(5) . . . . ?
C23 C24 S2 O22 112.5(5) . . . . ?
C25 C24 S2 O22 -68.4(6) . . . . ?
C23 C24 S2 O23 -129.1(5) . . . . ?
C25 C24 S2 O23 50.0(6) . . . . ?
C23 C22 C30 C36 72.5(7) . . . . ?
C21 C22 C30 C36 -105.0(7) . . . . ?
O3 C31 C32 C33 179.6(6) . . . . ?
C36 C31 C32 C33 0.4(9) . . . . ?
O3 C31 C32 C40 -1.2(10) . . . . ?
C36 C31 C32 C40 179.5(6) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C40 C32 C33 C34 -179.1(6) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C32 C33 C34 S3 176.1(5) . . . . ?
C33 C34 C35 C36 -0.3(9) . . . . ?
S3 C34 C35 C36 -176.6(5) . . . . ?
C34 C35 C36 C31 0.8(9) . . . . ?
C34 C35 C36 C30 177.2(5) . . . . ?
O3 C31 C36 C35 179.9(5) . . . . ?
C32 C31 C36 C35 -0.8(9) . . . . ?
O3 C31 C36 C30 3.4(8) . . . . ?
C32 C31 C36 C30 -177.3(6) . . . . ?
C22 C30 C36 C35 -102.4(6) . . . . ?
C22 C30 C36 C31 74.0(7) . . . . ?
C35 C34 S3 O33 -138.1(5) . . . . ?
C33 C34 S3 O33 45.6(5) . . . . ?
C35 C34 S3 O31 -16.1(6) . . . . ?
C33 C34 S3 O31 167.6(5) . . . . ?
C35 C34 S3 O32 103.6(5) . . . . ?
C33 C34 S3 O32 -72.7(5) . . . . ?
C33 C32 C40 C46 107.1(7) . . . . ?
C31 C32 C40 C46 -72.0(8) . . . . ?
O4 C41 C42 C43 176.6(6) . . . . ?
C46 C41 C42 C43 -1.8(10) . . . . ?
O4 C41 C42 C10 -5.7(10) . . . . ?
C46 C41 C42 C10 175.9(6) . . . . ?
C16 C10 C42 C43 76.2(8) . . . . ?
C16 C10 C42 C41 -101.5(8) . . . . ?
C41 C42 C43 C44 1.1(10) . . . . ?
C10 C42 C43 C44 -176.8(6) . . . . ?
C42 C43 C44 C45 1.4(10) . . . . ?
C42 C43 C44 S4 177.6(5) . . . . ?
C43 C44 C45 C46 -3.3(10) . . . . ?
S4 C44 C45 C46 -179.3(5) . . . . ?
C44 C45 C46 C41 2.6(9) . . . . ?
C44 C45 C46 C40 -178.6(6) . . . . ?
O4 C41 C46 C45 -178.5(6) . . . . ?
C42 C41 C46 C45 0.0(10) . . . . ?
O4 C41 C46 C40 2.7(9) . . . . ?
C42 C41 C46 C40 -178.8(6) . . . . ?
C32 C40 C46 C45 -81.2(8) . . . . ?
C32 C40 C46 C41 97.6(7) . . . . ?
C45 C44 S4 O45 -162.0(8) . . . . ?
C43 C44 S4 O45 22.0(9) . . . . ?
C45 C44 S4 O43 -15.6(8) . . . . ?
C43 C44 S4 O43 168.3(7) . . . . ?
C45 C44 S4 O41 107.5(7) . . . . ?
C43 C44 S4 O41 -68.6(7) . . . . ?
C45 C44 S4 O44 77.2(8) . . . . ?
C43 C44 S4 O44 -98.9(8) . . . . ?
C45 C44 S4 O46 -41.9(8) . . . . ?
C43 C44 S4 O46 142.0(8) . . . . ?
C45 C44 S4 O42 -134.4(7) . . . . ?
C43 C44 S4 O42 49.5(7) . . . . ?
O5 C51 C52 C53 -176.5(5) . . . . ?
C56 C51 C52 C53 2.3(9) . . . . ?
O5 C51 C52 C60 4.5(9) . . . . ?
C56 C51 C52 C60 -176.7(6) . . . . ?
C51 C52 C53 C54 -2.2(9) . . . . ?
C60 C52 C53 C54 176.8(6) . . . . ?
C52 C53 C54 C55 1.0(10) . . . . ?
C52 C53 C54 S5 179.2(5) . . . . ?
C53 C54 C55 C56 0.3(10) . . . . ?
S5 C54 C55 C56 -177.9(5) . . . . ?
O5 C51 C56 C55 177.7(5) . . . . ?
C52 C51 C56 C55 -1.1(9) . . . . ?
O5 C51 C56 C50 -2.6(9) . . . . ?
C52 C51 C56 C50 178.6(6) . . . . ?
C54 C55 C56 C51 -0.3(9) . . . . ?
C54 C55 C56 C50 180.0(6) . . . . ?
C82 C50 C56 C51 -97.3(7) . . . . ?
C82 C50 C56 C55 82.4(7) . . . . ?
C53 C54 S5 O51 178.2(5) . . . . ?
C55 C54 S5 O51 -3.5(6) . . . . ?
C53 C54 S5 O52 59.5(7) . . . . ?
C55 C54 S5 O52 -122.2(6) . . . . ?
C53 C54 S5 O53 -61.5(7) . . . . ?
C55 C54 S5 O53 116.8(6) . . . . ?
C53 C52 C60 C66 -83.4(8) . . . . ?
C51 C52 C60 C66 95.6(8) . . . . ?
O6 C61 C62 C63 -176.5(6) . . . . ?
C66 C61 C62 C63 1.5(10) . . . . ?
O6 C61 C62 C70 2.7(9) . . . . ?
C66 C61 C62 C70 -179.3(6) . . . . ?
C61 C62 C63 C64 -1.0(9) . . . . ?
C70 C62 C63 C64 179.7(6) . . . . ?
C62 C63 C64 C65 0.2(10) . . . . ?
C62 C63 C64 S6 177.1(5) . . . . ?
C63 C64 C65 C66 0.3(10) . . . . ?
S6 C64 C65 C66 -176.7(5) . . . . ?
O6 C61 C66 C65 177.0(6) . . . . ?
C62 C61 C66 C65 -1.0(10) . . . . ?
O6 C61 C66 C60 -7.0(10) . . . . ?
C62 C61 C66 C60 175.0(6) . . . . ?
C64 C65 C66 C61 0.1(10) . . . . ?
C64 C65 C66 C60 -176.0(6) . . . . ?
C52 C60 C66 C61 -81.4(9) . . . . ?
C52 C60 C66 C65 94.6(8) . . . . ?
C63 C64 S6 O63 146.0(6) . . . . ?
C65 C64 S6 O63 -37.1(6) . . . . ?
C63 C64 S6 O62 -94.3(6) . . . . ?
C65 C64 S6 O62 82.7(6) . . . . ?
C63 C64 S6 O61 24.4(6) . . . . ?
C65 C64 S6 O61 -158.6(5) . . . . ?
C61 C62 C70 C76 84.4(8) . . . . ?
C63 C62 C70 C76 -96.3(7) . . . . ?
O7 C71 C72 C73 -174.9(6) . . . . ?
C76 C71 C72 C73 3.4(10) . . . . ?
O7 C71 C72 C80 4.9(9) . . . . ?
C76 C71 C72 C80 -176.9(6) . . . . ?
C71 C72 C73 C74 -0.1(9) . . . . ?
C80 C72 C73 C74 -179.9(6) . . . . ?
C72 C73 C74 C75 -2.8(10) . . . . ?
C72 C73 C74 S7 179.2(5) . . . . ?
C73 C74 C75 C76 2.5(10) . . . . ?
S7 C74 C75 C76 -179.4(5) . . . . ?
C74 C75 C76 C71 0.7(10) . . . . ?
C74 C75 C76 C70 -179.2(6) . . . . ?
O7 C71 C76 C75 174.6(6) . . . . ?
C72 C71 C76 C75 -3.7(10) . . . . ?
O7 C71 C76 C70 -5.5(9) . . . . ?
C72 C71 C76 C70 176.2(6) . . . . ?
C62 C70 C76 C75 87.8(8) . . . . ?
C62 C70 C76 C71 -92.1(8) . . . . ?
C73 C74 S7 O74 9.2(8) . . . . ?
C75 C74 S7 O74 -168.8(7) . . . . ?
C73 C74 S7 O73 145.9(7) . . . . ?
C75 C74 S7 O73 -32.2(8) . . . . ?
C73 C74 S7 O72 -84.8(7) . . . . ?
C75 C74 S7 O72 97.1(7) . . . . ?
C73 C74 S7 O76 132.6(7) . . . . ?
C75 C74 S7 O76 -45.5(7) . . . . ?
C73 C74 S7 O75 -114.0(7) . . . . ?
C75 C74 S7 O75 67.9(7) . . . . ?
C73 C74 S7 O71 27.7(7) . . . . ?
C75 C74 S7 O71 -150.3(6) . . . . ?
C73 C72 C80 C86 -86.3(7) . . . . ?
C71 C72 C80 C86 93.9(7) . . . . ?
O8 C81 C82 C83 -177.6(6) . . . . ?
C86 C81 C82 C83 1.0(9) . . . . ?
O8 C81 C82 C50 2.0(9) . . . . ?
C86 C81 C82 C50 -179.4(6) . . . . ?
C56 C50 C82 C81 78.5(8) . . . . ?
C56 C50 C82 C83 -101.8(7) . . . . ?
C81 C82 C83 C84 0.0(9) . . . . ?
C50 C82 C83 C84 -179.7(6) . . . . ?
C82 C83 C84 C85 -0.8(9) . . . . ?
C82 C83 C84 S8 179.8(5) . . . . ?
C83 C84 C85 C86 0.7(10) . . . . ?
S8 C84 C85 C86 -179.9(5) . . . . ?
C84 C85 C86 C81 0.3(9) . . . . ?
C84 C85 C86 C80 179.4(6) . . . . ?
O8 C81 C86 C85 177.5(6) . . . . ?
C82 C81 C86 C85 -1.1(9) . . . . ?
O8 C81 C86 C80 -1.7(9) . . . . ?
C82 C81 C86 C80 179.7(6) . . . . ?
C72 C80 C86 C85 99.7(7) . . . . ?
C72 C80 C86 C81 -81.1(8) . . . . ?
C83 C84 S8 O81 81.4(6) . . . . ?
C85 C84 S8 O81 -98.1(7) . . . . ?
C83 C84 S8 O85 -140.7(9) . . . . ?
C85 C84 S8 O85 39.8(10) . . . . ?
C83 C84 S8 O84 -13.1(10) . . . . ?
C85 C84 S8 O84 167.5(9) . . . . ?
C83 C84 S8 O83 -154.1(6) . . . . ?
C85 C84 S8 O83 26.5(7) . . . . ?
C83 C84 S8 O82 -43.9(7) . . . . ?
C85 C84 S8 O82 136.7(6) . . . . ?
C83 C84 S8 O86 103.0(9) . . . . ?
C85 C84 S8 O86 -76.5(9) . . . . ?
O85 S8 O84 Ce2' -111.5(15) . . . . ?
O86 S8 O84 Ce2' 8.3(16) . . . . ?
C84 S8 O84 Ce2' 123.0(12) . . . . ?
C6 C1 C2 C3 -0.6(11) . . . . ?
C01 C1 C2 C3 178.9(7) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C1 C2 C3 C91 179.3(7) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C91 C3 C4 C5 -179.0(8) . . . . ?
C3 C4 C5 C6 0.2(12) . . . . ?
C4 C5 C6 C1 -1.0(12) . . . . ?
C2 C1 C6 C5 1.3(11) . . . . ?
C01 C1 C6 C5 -178.3(7) . . . . ?
C6 C1 C01 N01 -81.4(10) . . . . ?
C2 C1 C01 N01 99.0(9) . . . . ?
C1 C01 N01 C02 -12.3(12) . . . . ?
C1 C01 N01 C04 170.6(8) . . . . ?
C04 N01 C02 N02 -1.4(9) . . . . ?
C01 N01 C02 N02 -178.9(7) . . . . ?
N01 C02 N02 C03 1.4(9) . . . . ?
N01 C02 N02 C05 -177.2(7) . . . . ?
C02 N02 C03 C04 -0.8(9) . . . . ?
C05 N02 C03 C04 177.7(7) . . . . ?
N02 C03 C04 N01 -0.1(10) . . . . ?
C02 N01 C04 C03 0.9(9) . . . . ?
C01 N01 C04 C03 178.5(8) . . . . ?
C2 C3 C91 N91 173.0(7) . . . . ?
C4 C3 C91 N91 -7.5(12) . . . . ?
C3 C91 N91 C92 89.2(9) . . . . ?
C3 C91 N91 C94 -88.2(9) . . . . ?
C94 N91 C92 N92 -0.7(8) . . . . ?
C91 N91 C92 N92 -178.5(6) . . . . ?
N91 C92 N92 C93 0.4(8) . . . . ?
N91 C92 N92 C95 -177.9(7) . . . . ?
C92 N92 C93 C94 0.0(8) . . . . ?
C95 N92 C93 C94 178.2(7) . . . . ?
N92 C93 C94 N91 -0.4(8) . . . . ?
C92 N91 C94 C93 0.7(8) . . . . ?
C91 N91 C94 C93 178.4(7) . . . . ?

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
O11W H11Y O30W^a 0.850(5) 1.79(4) 2.592(11) 156(10) . yes
O11W H11Y O41W^b 0.850(5) 2.31(10) 2.829(17) 120(9) . yes
O12W H12Y O43^a 0.851(5) 2.003(11) 2.852(9) 177(5) . yes
O12W H12Y O46^b 0.851(5) 2.03(2) 2.855(11) 164(6) . yes
O12W H12Z S6 0.851(5) 2.93(4) 3.706(6) 153(7) 1_565 yes
O12W H12Z O61 0.851(5) 1.953(17) 2.792(7) 168(7) 1_565 yes
O13W H13Y O52 0.850(5) 1.97(3) 2.789(8) 161(8) 2_666 yes
O13W H13Z O63 0.850(5) 2.163(19) 2.984(9) 163(5) 2_666 yes
O14W H14Y O37W^a 0.850(5) 2.14(5) 2.917(18) 151(8) . yes
O14W H14Y O41W^b 0.850(5) 2.10(3) 2.936(18) 168(11) . yes
O14W H14Z O31W^a 0.850(5) 2.19(6) 2.956(14) 150(11) 2_666 yes
O14W H14Z O42W^b 0.850(5) 2.36(10) 2.782(19) 111(8) 2_666 yes
O15W H15Y S8 0.849(5) 2.94(5) 3.716(6) 153(9) . yes
O15W H15Y O81^a 0.849(5) 2.15(4) 2.932(10) 153(8) . yes
O15W H15Y O86^b 0.849(5) 1.82(2) 2.648(13) 166(8) . yes
O15W H15Z S7 0.850(5) 2.889(14) 3.723(6) 167(5) 2_666 yes
O15W H15Z O73^a 0.850(5) 2.12(6) 2.873(12) 147(10) 2_666 yes
O15W H15Z O76^b 0.850(5) 1.82(6) 2.593(11) 150(11) 2_666 yes
O16W H16Y O83^a 0.850(5) 1.844(12) 2.690(7) 174(8) . yes
O16W H16Y O85^b 0.850(5) 1.994(15) 2.835(12) 170(4) . yes
O16W H16Z O62 0.850(5) 1.92(3) 2.728(7) 157(7) 1_565 yes
O17W H17Y O32 0.850(5) 2.11(3) 2.911(8) 158(7) . yes
O17W H17Z O02W 0.849(5) 1.96(6) 2.689(8) 144(10) . yes
O18W H18Y S3 0.850(5) 2.86(4) 3.643(6) 155(9) . yes
O18W H18Y O33 0.850(5) 1.851(9) 2.695(7) 171.4(18) . yes
O18W H18Z O32W^a 0.850(5) 2.04(3) 2.876(14) 166(9) 2_666 yes
O18W H18Z O43W^b 0.850(5) 1.88(3) 2.72(2) 168(10) 2_666 yes
O19W H19Y O03W 0.850(5) 2.04(5) 2.797(8) 149(9) . yes
O19W H19Z S6 0.850(5) 2.98(3) 3.763(6) 153(6) 2_666 yes
O19W H19Z O61 0.850(5) 1.889(18) 2.732(7) 171(10) 2_666 yes
O1 H1A O2 0.84 1.94 2.777(7) 171.5 . yes
C13 H13 O06W 0.95 2.48 3.415(11) 168.8 1_554 yes
C15 H15 O36W^a 0.95 2.45 3.357(17) 160.6 2_676 yes
C15 H15 O40W^b 0.95 2.44 3.358(17) 161.8 2_676 yes
O2 H2A O3 0.84 1.99 2.775(7) 154.2 . yes
O3 H3A O4 0.84 1.84 2.668(7) 168.7 . yes
C35 H35 O22 0.95 2.54 3.397(8) 150.5 2_565 yes
O4 H4A O1 0.84 2.10 2.890(8) 156.7 . yes
O4 H4A O04W 0.84 2.29 2.741(8) 113.9 2_576 yes
O5 H5A O6 0.84 1.92 2.739(7) 164.5 . yes
C55 H55 O20W^a 0.95 2.42 3.319(14) 158.0 . yes
O6 H6A O7 0.84 1.88 2.703(7) 167.2 . yes
O7 H7A O8 0.84 1.83 2.664(8) 172.9 . yes
O8 H8A O5 0.84 1.97 2.675(7) 141.6 . yes
C85 H85 O33 0.95 2.37 3.283(8) 160.9 . yes
C01 H01B O02W 0.99 2.44 3.141(12) 127.7 . yes
C02 H02 O25W^a 0.95 2.64 3.547(15) 160.3 1_554 yes
C04 H04 O32 0.95 2.50 3.353(10) 148.9 . yes
C05 H05B O41^a 0.98 2.62 3.347(12) 130.7 . yes
C92 H92 O36W^a 0.95 2.26 3.093(16) 146.1 1_554 yes
C92 H92 O40W^b 0.95 2.07 3.008(17) 168.5 1_554 yes
C93 H93 O31 0.95 2.66 3.304(9) 125.7 2_665 yes
C94 H94 O21 0.95 2.28 3.176(9) 156.2 2_665 yes
C95 H95A O72^a 0.98 2.57 3.212(13) 122.8 2_665 yes
C95 H95A O75^b 0.98 2.63 3.423(14) 137.7 2_665 yes
C95 H95A O36W^a 0.98 2.54 3.408(19) 147.7 1_554 yes
C95 H95B O31 0.98 2.39 3.224(10) 142.3 2_665 yes
O01W H01Y O62 0.850(5) 1.98(4) 2.779(8) 156(8) 1_565 yes
O01W H01Z O25'^b 0.850(5) 2.19(6) 2.84(3) 134(7) . yes
O01W H01Z O07W 0.850(5) 2.01(7) 2.738(10) 143(10) . yes
O02W H02Y O44^b 0.850(5) 2.21(9) 2.766(15) 123(9) . yes
O02W H02Z O52 0.850(5) 2.03(4) 2.801(9) 151(8) 2_666 yes
O03W H03Y O42^a 0.850(5) 1.972(10) 2.762(11) 154(3) 2_676 yes
O03W H03Y O46^b 0.850(5) 2.47(7) 2.981(15) 120(6) 2_676 yes
O03W H03Z S6 0.850(5) 2.94(6) 3.615(7) 137(8) 1_565 yes
O03W H03Z O63 0.850(5) 2.03(3) 2.849(9) 162(10) 1_565 yes
O04W H04Y O07W 0.850(5) 2.26(11) 2.751(12) 117(10) . yes
O04W H04Z O1 0.850(5) 2.35(9) 2.996(9) 133(11) 2_576 yes
O05W H05Y O22 0.852(5) 2.15(7) 2.786(8) 131(8) 1_556 yes
O06W H06Y O05W 0.851(5) 2.04(5) 2.853(10) 159(12) . yes
O06W H06Z O04W 0.852(5) 2.31(6) 3.029(11) 142(9) . yes

_refine_diff_density_max         4.527
_refine_diff_density_min         -3.879
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_170803P
_database_code_depnum_ccdc_archive 'CCDC 1951756'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT971_170803P             
;
PROBLEM: Check Calcd Resid. Dens.  0.61A   From O61A            4.34 eA-3
          
RESPONSE: The SO3 group is already disordered. Adding more disordered 
          components do not improve results.
;

_vrf_PLAT972_170803P             
;
PROBLEM: Check Calcd Resid. Dens.  1.06A   From Gd4            -4.71 eA-3 
          
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

_vrf_PLAT973_170803P             
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd2       2.97 eA-3
          
RESPONSE: This could not be modelled as it is too close to the atom.
;

_vrf_PLAT975_170803P             
;
PROBLEM: Check Calcd Resid. Dens.  0.53A   From O42W            3.42 eA-3 
          
RESPONSE: Could be result of unresolved minor disorder.
;

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

# 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         ?
_chemical_formula_sum            'C576 H812 Cl Gd10 N24 Na O358 P6 S48'
_chemical_formula_weight         17156.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.4311(3)
_cell_length_b                   36.5505(4)
_cell_length_c                   43.3752(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.433(2)
_cell_angle_gamma                90
_cell_volume                     34439.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42002
_cell_measurement_theta_min      2.120
_cell_measurement_theta_max      67.409
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0159254
_diffrn_orient_matrix_UB_12      0.0407786
_diffrn_orient_matrix_UB_13      0.0020785
_diffrn_orient_matrix_UB_21      0.0425212
_diffrn_orient_matrix_UB_22      0.0018018
_diffrn_orient_matrix_UB_23      0.0338812
_diffrn_orient_matrix_UB_31      0.0544553
_diffrn_orient_matrix_UB_32      0.0105039
_diffrn_orient_matrix_UB_33      -0.0139199

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             17652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    8.621
_shelx_estimated_absorpt_T_min   0.141
_shelx_estimated_absorpt_T_max   0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4275
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            285014
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.103
_diffrn_reflns_theta_max         67.848
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             61897
_reflns_number_gt                45935
_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)'
_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)+(0.1700P)²+170.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         61897
_refine_ls_number_parameters     4969
_refine_ls_number_restraints     683
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0975
_refine_ls_wR_factor_ref         0.2824
_refine_ls_wR_factor_gt          0.2571
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.025
_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
Gd1 Gd 0.51173(2) 0.76439(2) 0.29771(2) 0.03232(12) Uani 1 1 d D . . . .
O11W O 0.4855(3) 0.80015(18) 0.33988(18) 0.0516(16) Uani 1 1 d D . . . .
H11Y H 0.474(4) 0.8210(12) 0.3320(19) 0.077 Uiso 1 1 d D U . . .
H11Z H 0.455(3) 0.7893(16) 0.345(2) 0.077 Uiso 1 1 d D U . . .
O12W O 0.5704(3) 0.74470(17) 0.34957(13) 0.0399(13) Uani 1 1 d D . . . .
H12Y H 0.565(3) 0.752(2) 0.3672(2) 0.060 Uiso 1 1 d D U . . .
H12Z H 0.598(3) 0.728(2) 0.3530(4) 0.060 Uiso 1 1 d D U . . .
O13W O 0.5721(3) 0.71095(16) 0.29354(14) 0.0388(13) Uani 1 1 d D . . . .
H13Y H 0.571(3) 0.701(2) 0.2756(6) 0.058 Uiso 1 1 d D U . . .
H13Z H 0.6074(19) 0.708(2) 0.3061(13) 0.058 Uiso 1 1 d D U . . .
O14W O 0.4510(3) 0.73285(18) 0.25239(15) 0.0459(15) Uani 1 1 d D . . . .
H14Y H 0.421(3) 0.719(2) 0.2525(7) 0.069 Uiso 1 1 d D U . . .
H14Z H 0.458(3) 0.733(3) 0.2339(7) 0.069 Uiso 1 1 d D U . . .
O15W O 0.5539(3) 0.77492(16) 0.25126(14) 0.0426(14) Uani 1 1 d D . . . .
H15Y H 0.542(4) 0.7568(11) 0.2391(12) 0.064 Uiso 1 1 d D U . . .
H15Z H 0.536(4) 0.7942(12) 0.2426(14) 0.064 Uiso 1 1 d D U . . .
O16W O 0.5924(3) 0.80842(17) 0.31126(15) 0.0458(14) Uani 1 1 d D . . . .
H16Y H 0.595(3) 0.8278(15) 0.3009(15) 0.069 Uiso 1 1 d D U . . .
H16Z H 0.623(3) 0.8072(16) 0.3273(15) 0.069 Uiso 1 1 d D U . . .
Gd2 Gd 0.84789(2) 0.76588(2) 0.62973(2) 0.03363(12) Uani 1 1 d D . . . .
O21W O 0.8185(3) 0.79898(16) 0.67190(16) 0.0433(14) Uani 1 1 d D . . . .
H21Y H 0.786(2) 0.7914(14) 0.676(2) 0.065 Uiso 1 1 d D U . . .
H21Z H 0.816(4) 0.8221(4) 0.669(2) 0.065 Uiso 1 1 d D U . . .
O22W O 0.9070(4) 0.7456(2) 0.68063(16) 0.069(2) Uani 1 1 d D . . . .
H22Y H 0.943(3) 0.736(3) 0.6838(7) 0.104 Uiso 1 1 d D U . . .
H22Z H 0.901(4) 0.753(3) 0.6982(4) 0.104 Uiso 1 1 d D U . . .
O23W O 0.9071(3) 0.71290(15) 0.62457(14) 0.0381(12) Uani 1 1 d D . . . .
H23Y H 0.935(3) 0.704(2) 0.6397(5) 0.057 Uiso 1 1 d D U . . .
H23Z H 0.912(4) 0.705(2) 0.6069(3) 0.057 Uiso 1 1 d D U . . .
O24W O 0.7878(3) 0.73610(15) 0.58222(14) 0.0379(12) Uani 1 1 d D . . . .
H24Y H 0.807(2) 0.727(2) 0.5697(15) 0.057 Uiso 1 1 d D U . . .
H24Z H 0.760(3) 0.7214(17) 0.5845(13) 0.057 Uiso 1 1 d D U . . .
O25W O 0.8911(3) 0.77884(16) 0.58356(16) 0.0467(15) Uani 1 1 d D . . . .
H25Y H 0.886(4) 0.7637(19) 0.5683(15) 0.070 Uiso 1 1 d D U . . .
H25Z H 0.926(2) 0.789(3) 0.5864(12) 0.070 Uiso 1 1 d D U . . .
O26W O 0.9279(3) 0.80936(19) 0.64448(15) 0.0491(15) Uani 1 1 d D . . . .
H26Y H 0.933(3) 0.8279(17) 0.6335(12) 0.074 Uiso 1 1 d D U . . .
H26Z H 0.954(3) 0.8099(19) 0.6623(11) 0.074 Uiso 1 1 d D U . . .
Gd3 Gd 0.80497(2) 0.71236(2) 0.94604(2) 0.04059(14) Uani 1 1 d D . . . .
O31W O 0.8324(3) 0.73601(16) 0.90075(16) 0.0485(15) Uani 1 1 d D . . . .
H31Y H 0.819(5) 0.7563(14) 0.8922(13) 0.073 Uiso 1 1 d D U . . .
H31Z H 0.843(5) 0.7225(9) 0.8871(12) 0.073 Uiso 1 1 d D U . . .
O32W O 0.7130(3) 0.73315(15) 0.90627(15) 0.0399(13) Uani 1 1 d D . . . .
H32Y H 0.7067(19) 0.7551(7) 0.900(2) 0.060 Uiso 1 1 d D U . . .
H32Z H 0.6792(14) 0.7215(12) 0.901(2) 0.060 Uiso 1 1 d D U . . .
O33W O 0.7798(3) 0.76877(16) 0.96680(15) 0.0405(13) Uani 1 1 d D . . . .
H33Y H 0.795(3) 0.7701(10) 0.9868(4) 0.061 Uiso 1 1 d D U . . .
H33Z H 0.7410(4) 0.7720(11) 0.9626(17) 0.061 Uiso 1 1 d D U . . .
O34W O 0.9025(3) 0.74152(19) 0.9706(2) 0.0606(19) Uani 1 1 d D . . . .
H34Y H 0.9231(19) 0.7266(12) 0.9842(16) 0.091 Uiso 1 1 d D U . . .
H34Z H 0.921(2) 0.745(2) 0.9560(5) 0.091 Uiso 1 1 d D U . . .
O35W O 0.8848(3) 0.67157(19) 0.9384(2) 0.074(2) Uani 1 1 d D . . . .
H35Y H 0.891(3) 0.6556(17) 0.9531(15) 0.110 Uiso 1 1 d D U . . .
H35Z H 0.9174(14) 0.6840(6) 0.940(3) 0.110 Uiso 1 1 d D U . . .
O36W O 0.7574(3) 0.65812(16) 0.92167(17) 0.0486(15) Uani 1 1 d D . . . .
H36Y H 0.776(3) 0.6449(12) 0.911(2) 0.073 Uiso 1 1 d D U . . .
H36Z H 0.738(4) 0.6445(11) 0.9318(16) 0.073 Uiso 1 1 d D U . . .
O37W O 0.7171(3) 0.69674(15) 0.96691(14) 0.0402(13) Uani 1 1 d D . . . .
H37Y H 0.7313(7) 0.692(2) 0.9865(5) 0.060 Uiso 1 1 d D U . . .
H37Z H 0.6948(19) 0.7158(7) 0.9652(17) 0.060 Uiso 1 1 d D U . . .
O38W O 0.8381(3) 0.6861(2) 0.9963(2) 0.076(3) Uani 1 1 d D . . . .
H38Y H 0.818(3) 0.6673(18) 0.9995(10) 0.115 Uiso 1 1 d D U . . .
H38Z H 0.8765(8) 0.682(3) 1.0026(12) 0.115 Uiso 1 1 d D U . . .
Gd4 Gd 0.14013(5) 0.71837(3) 0.33137(2) 0.0988(4) Uani 1 1 d D . . . .
O41W O 0.0535(3) 0.7405(2) 0.3479(2) 0.073(2) Uani 1 1 d D . . . .
H41Y H 0.058(2) 0.7628(8) 0.354(2) 0.110 Uiso 1 1 d D U . . .
H41Z H 0.047(3) 0.7277(17) 0.3631(17) 0.110 Uiso 1 1 d D U . . .
O42W O 0.1645(3) 0.70759(15) 0.38492(10) 0.0433(14) Uani 1 1 d D U . . .
H42Y H 0.1990(17) 0.715(2) 0.3962(4) 0.065 Uiso 1 1 d D U . . .
H42Z H 0.156(3) 0.6868(9) 0.3917(4) 0.065 Uiso 1 1 d D U . . .
O43W O 0.2365(4) 0.6875(3) 0.3456(3) 0.127(4) Uani 1 1 d D U . . .
H43Y H 0.257(3) 0.692(3) 0.332(2) 0.190 Uiso 1 1 d D U . . .
H43Z H 0.2313(8) 0.6645(6) 0.347(4) 0.190 Uiso 1 1 d D U . . .
O44W O 0.1386(8) 0.6832(4) 0.2854(2) 0.166(6) Uani 1 1 d D U . . .
H44Y H 0.150(7) 0.6956(15) 0.2712(15) 0.249 Uiso 1 1 d D U . . .
H44Z H 0.103(2) 0.674(4) 0.277(2) 0.249 Uiso 1 1 d D U . . .
O45W O 0.0782(4) 0.7510(2) 0.28763(16) 0.078(2) Uani 1 1 d D . . . .
H45Y H 0.056(4) 0.767(2) 0.2938(4) 0.117 Uiso 1 1 d D U . . .
H45Z H 0.055(4) 0.7367(5) 0.2743(13) 0.117 Uiso 1 1 d D U . . .
O46W O 0.0857(6) 0.6664(3) 0.3419(3) 0.148(5) Uani 1 1 d D U . . .
H46Y H 0.061(5) 0.6715(8) 0.353(3) 0.223 Uiso 1 1 d D U . . .
H46Z H 0.1097(10) 0.6493(14) 0.351(3) 0.223 Uiso 1 1 d D U . . .
O47W O 0.2171(6) 0.7377(5) 0.3061(4) 0.176(7) Uani 1 1 d D U . . .
H47Y H 0.214(5) 0.7603(10) 0.301(3) 0.264 Uiso 1 1 d D U . . .
H47Z H 0.216(5) 0.725(3) 0.290(2) 0.264 Uiso 1 1 d D U . . .
Gd5 Gd 0.32625(5) 0.74514(2) 0.57032(2) 0.0547(2) Uani 0.6667 1 d . . P A 1
O51W O 0.3249(6) 0.6899(3) 0.5426(4) 0.077(4) Uani 0.6667 1 d . U P A 1
O52W O 0.4299(5) 0.7377(3) 0.5632(4) 0.068(3) Uani 0.6667 1 d . U P A 1
O53W O 0.2430(6) 0.7579(3) 0.5227(3) 0.069(3) Uani 0.6667 1 d . U P A 1
O54W O 0.4024(6) 0.7763(4) 0.6140(3) 0.075(3) Uani 0.6667 1 d . U P A 1
O55W O 0.3548(9) 0.7042(4) 0.6141(4) 0.106(5) Uani 0.6667 1 d . U P A 1
O56W O 0.2334(11) 0.7444(7) 0.5721(5) 0.147(8) Uani 0.6667 1 d . U P A 1
Gd6 Gd 0.33378(9) 0.72453(5) 0.55775(5) 0.0547(2) Uani 0.3333 1 d . . P A 2
O61W O 0.2413(10) 0.7123(6) 0.5759(5) 0.053(5) Uiso 0.3333 1 d . . P A 2
O62W O 0.3578(11) 0.6990(12) 0.5210(11) 0.140(15) Uiso 0.3333 1 d D . P A 2
O63W O 0.2569(13) 0.6829(5) 0.5412(7) 0.090(8) Uiso 0.3333 1 d D . P A 2
O64W O 0.2706(13) 0.7420(7) 0.5075(7) 0.076(7) Uiso 0.3333 1 d . . P A 2
O65W O 0.3548(15) 0.7354(9) 0.6130(7) 0.091(8) Uiso 0.3333 1 d . . P A 2
O66W O 0.3798(14) 0.6725(8) 0.5826(7) 0.089(8) Uiso 0.3333 1 d . . P A 2
O1A O 0.2059(3) 0.93674(19) 0.30347(15) 0.0495(15) Uani 1 1 d . . . . .
H1AA H 0.171412 0.939676 0.290578 0.074 Uiso 1 1 calc R U . . .
C10A C 0.0895(4) 0.8953(3) 0.2972(2) 0.0408(19) Uani 1 1 d . . . . .
H10A H 0.082754 0.921120 0.302281 0.049 Uiso 1 1 calc R U . . .
H10B H 0.057698 0.880260 0.303468 0.049 Uiso 1 1 calc R U . . .
C11A C 0.2074(4) 0.9033(3) 0.3180(2) 0.044(2) Uani 1 1 d . . . . .
C12A C 0.2645(4) 0.8906(3) 0.3346(2) 0.051(3) Uani 1 1 d . . . . .
C13A C 0.2683(4) 0.8584(3) 0.3513(2) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.307129 0.849981 0.363457 0.062 Uiso 1 1 calc R U . . .
C14A C 0.2160(4) 0.8384(3) 0.3504(2) 0.045(2) Uani 1 1 d . . . . .
C15A C 0.1583(4) 0.8505(3) 0.33285(19) 0.0401(19) Uani 1 1 d . . . . .
H15A H 0.122647 0.836236 0.332282 0.048 Uiso 1 1 calc R U . . .
C16A C 0.1531(4) 0.8832(3) 0.31638(19) 0.040(2) Uani 1 1 d . . . . .
S1A S 0.22171(11) 0.79688(9) 0.37106(6) 0.0644(8) Uani 1 1 d . . . . .
O11A O 0.1672(4) 0.7765(3) 0.3549(3) 0.094(3) Uani 1 1 d . . . . .
O12A O 0.2776(4) 0.7790(3) 0.3679(3) 0.089(3) Uani 1 1 d . . . . .
O13A O 0.2255(7) 0.8042(4) 0.4027(3) 0.144(6) Uani 1 1 d . . . . .
O2A O 0.3130(3) 0.9677(2) 0.28200(16) 0.0581(18) Uani 1 1 d . . . . .
H2AA H 0.288835 0.967624 0.294013 0.087 Uiso 1 1 calc R U . . .
C20A C 0.3230(4) 0.9117(4) 0.3336(2) 0.058(3) Uani 1 1 d . . . . .
H20A H 0.357679 0.903249 0.351077 0.070 Uiso 1 1 calc R U . . .
H20B H 0.316757 0.938120 0.336650 0.070 Uiso 1 1 calc R U . . .
C21A C 0.3322(4) 0.9324(3) 0.2785(2) 0.050(2) Uani 1 1 d . . . . .
C22A C 0.3434(4) 0.9252(3) 0.2482(2) 0.042(2) Uani 1 1 d . . . . .
C23A C 0.3634(3) 0.8909(3) 0.2421(2) 0.0393(19) Uani 1 1 d . . . . .
H23A H 0.371864 0.885884 0.222108 0.047 Uiso 1 1 calc R U . . .
C24A C 0.3713(4) 0.8635(3) 0.2654(2) 0.046(2) Uani 1 1 d . . . . .
C25A C 0.3589(4) 0.8709(3) 0.2945(2) 0.046(2) Uani 1 1 d . . . . .
H25A H 0.364255 0.852258 0.310219 0.056 Uiso 1 1 calc R U . . .
C26A C 0.3386(4) 0.9054(3) 0.3011(2) 0.052(3) Uani 1 1 d . . . . .
S2A S 0.39449(10) 0.81936(7) 0.25736(5) 0.0480(5) Uani 1 1 d . . . . .
O21A O 0.4607(3) 0.81717(19) 0.27156(18) 0.0587(18) Uani 1 1 d . . . . .
O22A O 0.3618(4) 0.7936(2) 0.27272(18) 0.075(2) Uani 1 1 d . . . . .
O23A O 0.3791(3) 0.8161(2) 0.22309(15) 0.0517(16) Uani 1 1 d . . . . .
O3A O 0.2068(3) 0.9615(2) 0.23496(14) 0.0499(16) Uani 1 1 d . . . . .
H3AA H 0.241740 0.962999 0.247670 0.075 Uiso 1 1 calc R U . . .
C30A C 0.3320(4) 0.9552(3) 0.2231(2) 0.0400(19) Uani 1 1 d . . . . .
H30A H 0.332965 0.979207 0.233807 0.048 Uiso 1 1 calc R U . . .
H30B H 0.365947 0.954961 0.212234 0.048 Uiso 1 1 calc R U . . .
C31A C 0.2132(4) 0.9549(2) 0.2051(2) 0.0389(18) Uani 1 1 d . . . . .
C32A C 0.1582(4) 0.9506(2) 0.1819(2) 0.0387(18) Uani 1 1 d . . . . .
C33A C 0.1607(4) 0.9461(2) 0.15022(19) 0.0355(17) Uani 1 1 d . . . . .
H33A H 0.123791 0.943952 0.133838 0.043 Uiso 1 1 calc R U . . .
C34A C 0.2175(4) 0.9449(2) 0.14297(19) 0.0354(17) Uani 1 1 d . . . . .
C35A C 0.2714(4) 0.9471(2) 0.1661(2) 0.0356(17) Uani 1 1 d . . . . .
H35A H 0.309510 0.945440 0.160424 0.043 Uiso 1 1 calc R U . . .
C36A C 0.2712(4) 0.9518(2) 0.1981(2) 0.0367(17) Uani 1 1 d . . . . .
S3A S 0.22175(9) 0.94254(5) 0.10275(5) 0.0363(4) Uani 1 1 d . . . . .
O31A O 0.1590(3) 0.9431(2) 0.08358(15) 0.0601(19) Uani 1 1 d . . . . .
O32A O 0.2569(3) 0.97432(16) 0.09791(15) 0.0462(15) Uani 1 1 d . . . . .
O33A O 0.2546(3) 0.90894(17) 0.09919(16) 0.0513(16) Uani 1 1 d . . . . .
O4A O 0.1003(3) 0.95440(17) 0.26020(14) 0.0439(14) Uani 1 1 d . . . . .
H4AA H 0.122408 0.968268 0.252278 0.066 Uiso 1 1 calc R U . . .
C40A C 0.0969(4) 0.9519(3) 0.1906(2) 0.046(2) Uani 1 1 d . . . . .
H40A H 0.094894 0.974683 0.202647 0.055 Uiso 1 1 calc R U . . .
H40B H 0.063573 0.952976 0.170745 0.055 Uiso 1 1 calc R U . . .
C41A C 0.0893(4) 0.9227(2) 0.2430(2) 0.0400(19) Uani 1 1 d . . . . .
C42A C 0.0824(3) 0.8915(3) 0.2612(2) 0.0407(19) Uani 1 1 d . . . . .
C43A C 0.0675(4) 0.8582(3) 0.2458(2) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.062085 0.837242 0.257663 0.051 Uiso 1 1 calc R U . . .
C44A C 0.0606(4) 0.8553(3) 0.2135(2) 0.047(2) Uani 1 1 d . . . . .
C45A C 0.0702(4) 0.8856(3) 0.1962(2) 0.046(2) Uani 1 1 d . . . . .
H45A H 0.066617 0.882961 0.173975 0.055 Uiso 1 1 calc R U . . .
C46A C 0.0850(3) 0.9197(3) 0.2102(2) 0.042(2) Uani 1 1 d . . . . .
S4A S 0.04247(9) 0.81249(7) 0.19490(6) 0.0493(5) Uani 1 1 d . . . . .
O41A O 0.0033(3) 0.7944(2) 0.21203(19) 0.063(2) Uani 1 1 d . . . . .
O42A O 0.0103(3) 0.8194(2) 0.16185(17) 0.0627(19) Uani 1 1 d . . . . .
O43A O 0.1002(3) 0.7933(2) 0.19746(17) 0.0561(17) Uani 1 1 d . . . . .
O5A O 0.1454(3) 0.55408(17) 0.03085(15) 0.0441(14) Uani 1 1 d . . . . .
H5AA H 0.115531 0.543986 0.035871 0.066 Uiso 1 1 calc R U . . .
C50A C 0.0198(3) 0.5607(2) 0.00539(18) 0.0324(16) Uani 1 1 d . . . . .
H50A H 0.037334 0.537292 0.000344 0.039 Uiso 1 1 calc R U . . .
H50B H -0.019573 0.564807 -0.010669 0.039 Uiso 1 1 calc R U . . .
C51A C 0.1273(4) 0.5873(2) 0.0170(2) 0.0393(19) Uani 1 1 d . . . . .
C52A C 0.1683(4) 0.6149(3) 0.0151(2) 0.047(2) Uani 1 1 d . . . . .
C53A C 0.1453(4) 0.6479(3) 0.0008(2) 0.049(2) Uani 1 1 d . . . . .
H53A H 0.172915 0.667251 -0.000438 0.059 Uiso 1 1 calc R U . . .
C54A C 0.0828(3) 0.6527(2) -0.01175(19) 0.0406(19) Uani 1 1 d D . . . .
C55A C 0.0418(3) 0.6245(2) -0.01051(19) 0.0335(17) Uani 1 1 d . . . . .
H55A H -0.001068 0.627928 -0.019273 0.040 Uiso 1 1 calc R U . . .
C56A C 0.0637(3) 0.5914(2) 0.00359(18) 0.0320(16) Uani 1 1 d . . . . .
S5A S 0.05376(9) 0.69602(6) -0.02720(5) 0.0399(4) Uani 1 1 d D . . . .
O51A O 0.1055(5) 0.7191(4) -0.0296(3) 0.053(5) Uani 0.5 1 d D U P B 1
O52A O 0.0126(5) 0.6884(4) -0.05853(19) 0.043(4) Uani 0.5 1 d D U P B 1
O53A O 0.0198(5) 0.7119(3) -0.0058(2) 0.034(3) Uani 0.5 1 d D U P B 1
O54A O 0.1003(5) 0.7116(4) -0.0412(3) 0.044(4) Uani 0.5 1 d D U P B 2
O55A O -0.0044(4) 0.6897(4) -0.0500(3) 0.050(4) Uani 0.5 1 d D U P B 2
O56A O 0.0469(6) 0.7160(4) 0.0008(3) 0.056(4) Uani 0.5 1 d D U P B 2
O6A O 0.2599(3) 0.55159(17) 0.07075(15) 0.0438(14) Uani 1 1 d . . . . .
H6AA H 0.227015 0.550288 0.056351 0.066 Uiso 1 1 calc R U . . .
C60A C 0.2372(4) 0.6111(3) 0.0307(3) 0.060(3) Uani 1 1 d . . . . .
H60A H 0.251623 0.586892 0.025291 0.073 Uiso 1 1 calc R U . . .
H60B H 0.260084 0.630130 0.022179 0.073 Uiso 1 1 calc R U . . .
C61A C 0.2613(3) 0.5833(3) 0.0865(2) 0.045(2) Uani 1 1 d . . . . .
C62A C 0.2707(3) 0.5870(2) 0.1202(2) 0.045(2) Uani 1 1 d . . . . .
C63A C 0.2735(4) 0.6213(3) 0.1330(3) 0.057(3) Uani 1 1 d . . . . .
H63A H 0.280502 0.624771 0.155287 0.068 Uiso 1 1 calc R U . . .
C64A C 0.2655(4) 0.6520(2) 0.1118(3) 0.077(4) Uani 1 1 d D . . . .
C65A C 0.2531(4) 0.6482(3) 0.0791(3) 0.061(3) Uani 1 1 d . . . . .
H65A H 0.246297 0.669229 0.065796 0.073 Uiso 1 1 calc R U . . .
C66A C 0.2507(4) 0.6148(3) 0.0665(3) 0.053(3) Uani 1 1 d . . . . .
S6A S 0.27579(15) 0.69500(8) 0.12875(8) 0.0740(8) Uani 1 1 d D . . . .
O61A O 0.2324(5) 0.6985(3) 0.1459(2) 0.065(3) Uani 0.6667 1 d D U P C 1
O62A O 0.2700(6) 0.7212(3) 0.1029(2) 0.083(4) Uani 0.6667 1 d D U P C 1
O63A O 0.3381(4) 0.6969(4) 0.1496(3) 0.099(5) Uani 0.6667 1 d D U P C 1
O64A O 0.2194(6) 0.7125(5) 0.1290(4) 0.070(6) Uani 0.3333 1 d D U P C 2
O65A O 0.3105(9) 0.7168(5) 0.1105(5) 0.092(8) Uani 0.3333 1 d D U P C 2
O66A O 0.3152(7) 0.6930(4) 0.1617(3) 0.056(5) Uani 0.3333 1 d D U P C 2
O7A O 0.1800(2) 0.51584(14) 0.10504(12) 0.0319(11) Uani 1 1 d . . . . .
H7AA H 0.197207 0.532089 0.096612 0.048 Uiso 1 1 calc R U . . .
C70A C 0.2753(4) 0.5543(2) 0.1423(2) 0.0377(18) Uani 1 1 d . . . . .
H70A H 0.309265 0.558141 0.161548 0.045 Uiso 1 1 calc R U . . .
H70B H 0.284498 0.531966 0.131413 0.045 Uiso 1 1 calc R U . . .
C71A C 0.1670(3) 0.52932(19) 0.13147(18) 0.0290(15) Uani 1 1 d . . . . .
C72A C 0.1105(3) 0.52473(19) 0.13901(18) 0.0287(15) Uani 1 1 d . . . . .
C73A C 0.1018(4) 0.5400(2) 0.16683(19) 0.0331(16) Uani 1 1 d . . . . .
H73A H 0.063559 0.537107 0.172217 0.040 Uiso 1 1 calc R U . . .
C74A C 0.1496(4) 0.5597(2) 0.18698(16) 0.0385(18) Uani 1 1 d D . . . .
C75A C 0.2061(4) 0.5643(2) 0.17934(19) 0.0353(17) Uani 1 1 d . . . . .
H75A H 0.238100 0.577900 0.193036 0.042 Uiso 1 1 calc R U . . .
C76A C 0.2149(3) 0.5492(2) 0.1520(2) 0.0332(16) Uani 1 1 d . . . . .
S7A S 0.13894(13) 0.57953(6) 0.22232(6) 0.0566(7) Uani 1 1 d D . . . .
O71A O 0.0771(4) 0.5650(3) 0.2245(4) 0.043(4) Uani 0.5 1 d D U P D 1
O72A O 0.1872(5) 0.5697(4) 0.2490(3) 0.050(4) Uani 0.5 1 d D U P D 1
O73A O 0.1318(6) 0.6193(2) 0.2154(3) 0.064(4) Uani 0.5 1 d D U P D 1
O74A O 0.0761(4) 0.5763(3) 0.2228(4) 0.034(3) Uani 0.5 1 d D U P D 2
O75A O 0.1811(5) 0.5566(3) 0.2478(3) 0.039(4) Uani 0.5 1 d D U P D 2
O76A O 0.1644(5) 0.6167(2) 0.2237(3) 0.046(3) Uani 0.5 1 d D U P D 2
O8A O 0.0726(2) 0.50525(14) 0.05335(12) 0.0305(11) Uani 1 1 d . . . . .
H8AA H 0.105273 0.504171 0.067853 0.046 Uiso 1 1 calc R U . . .
C80A C 0.0578(3) 0.50483(19) 0.11646(17) 0.0281(15) Uani 1 1 d . . . . .
H80A H 0.029378 0.494849 0.128516 0.034 Uiso 1 1 calc R U . . .
H80B H 0.074175 0.484143 0.106317 0.034 Uiso 1 1 calc R U . . .
C81A C 0.0348(3) 0.53189(17) 0.06062(17) 0.0234(13) Uani 1 1 d . . . . .
C82A C 0.0076(3) 0.5583(2) 0.03813(18) 0.0293(15) Uani 1 1 d . . . . .
C83A C -0.0303(3) 0.58439(19) 0.04681(17) 0.0262(14) Uani 1 1 d . . . . .
H83A H -0.047749 0.603137 0.032169 0.031 Uiso 1 1 calc R U . . .
C84A C -0.0430(3) 0.58350(19) 0.07658(17) 0.0252(14) Uani 1 1 d . . . . .
C85A C -0.0164(3) 0.55681(18) 0.09855(17) 0.0253(14) Uani 1 1 d . . . . .
H85A H -0.025540 0.556147 0.118794 0.030 Uiso 1 1 calc R U . . .
C86A C 0.0233(3) 0.53107(18) 0.09103(17) 0.0248(14) Uani 1 1 d . . . . .
S8A S -0.09407(8) 0.61611(5) 0.08601(5) 0.0313(4) Uani 1 1 d . . . . .
O81A O -0.0804(3) 0.61797(17) 0.12059(14) 0.0422(13) Uani 1 1 d . . . . .
O82A O -0.0810(3) 0.65040(15) 0.07160(17) 0.0463(15) Uani 1 1 d . . . . .
O83A O -0.1558(2) 0.60200(16) 0.07155(13) 0.0359(12) Uani 1 1 d . . . . .
C1A C 0.1885(4) 0.8075(2) 0.1348(2) 0.0421(19) Uani 1 1 d . . . . .
C2A C 0.1439(4) 0.7805(2) 0.1342(2) 0.0377(18) Uani 1 1 d . . . . .
H2A H 0.150739 0.762233 0.150316 0.045 Uiso 1 1 calc R U . . .
C3A C 0.0903(4) 0.7804(3) 0.1105(2) 0.047(2) Uani 1 1 d . . . . .
C4A C 0.0809(4) 0.8067(3) 0.0870(2) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.043588 0.806930 0.070778 0.064 Uiso 1 1 calc R U . . .
C5A C 0.1254(5) 0.8328(3) 0.0869(3) 0.059(3) Uani 1 1 d . . . . .
H5A H 0.119818 0.850133 0.070080 0.071 Uiso 1 1 calc R U . . .
C6A C 0.1782(5) 0.8336(3) 0.1116(3) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.207667 0.852442 0.112337 0.068 Uiso 1 1 calc R U . . .
C01A C 0.2468(4) 0.8070(3) 0.1616(2) 0.046(2) Uani 1 1 d . . . . .
H01A H 0.261751 0.781562 0.165455 0.056 Uiso 1 1 calc R U . . .
H01B H 0.279084 0.821503 0.155203 0.056 Uiso 1 1 calc R U . . .
N01A N 0.2358(3) 0.8223(2) 0.19095(19) 0.0466(18) Uani 1 1 d . . . . .
C02A C 0.2376(4) 0.8038(3) 0.2169(2) 0.055(3) Uani 1 1 d . . . . .
H02A H 0.246578 0.778439 0.219955 0.066 Uiso 1 1 calc R U . . .
N02A N 0.2248(4) 0.8266(3) 0.2387(2) 0.068(3) Uani 1 1 d . . . . .
C03A C 0.2144(5) 0.8606(4) 0.2257(3) 0.069(3) Uani 1 1 d . U . . .
H03A H 0.204130 0.881991 0.235713 0.082 Uiso 1 1 calc R U . . .
C04A C 0.2214(4) 0.8580(3) 0.1963(3) 0.057(3) Uani 1 1 d . . . . .
H04A H 0.217283 0.877499 0.181491 0.068 Uiso 1 1 calc R U . . .
C05A C 0.2190(6) 0.8154(5) 0.2703(3) 0.096(5) Uani 1 1 d . U . . .
H05A H 0.224876 0.836689 0.284441 0.144 Uiso 1 1 calc R U . . .
H05B H 0.250336 0.796908 0.279066 0.144 Uiso 1 1 calc DR U . . .
H05C H 0.177984 0.805023 0.268512 0.144 Uiso 1 1 calc R U . . .
C91A C 0.0423(5) 0.7518(3) 0.1101(3) 0.061(3) Uani 1 1 d . . . . .
H91A H 0.034189 0.750064 0.131458 0.073 Uiso 1 1 calc R U . . .
H91B H 0.003493 0.759020 0.094763 0.073 Uiso 1 1 calc R U . . .
N91A N 0.0626(4) 0.7160(2) 0.10098(19) 0.0466(18) Uani 1 1 d . . . . .
C92A C 0.0721(4) 0.6859(3) 0.1178(3) 0.061(3) Uani 1 1 d . . . . .
H92A H 0.066723 0.683438 0.138791 0.073 Uiso 1 1 calc R U . . .
N92A N 0.0906(4) 0.6592(2) 0.1012(3) 0.061(2) Uani 1 1 d . . . . .
C93A C 0.0922(7) 0.6731(3) 0.0739(3) 0.076(4) Uani 1 1 d . . . . .
H93A H 0.102508 0.660229 0.056919 0.091 Uiso 1 1 calc R U . . .
C94A C 0.0777(7) 0.7072(3) 0.0734(3) 0.070(3) Uani 1 1 d . . . . .
H94A H 0.077538 0.723719 0.056491 0.084 Uiso 1 1 calc R U . . .
C95A C 0.1067(6) 0.6212(3) 0.1117(4) 0.088(4) Uani 1 1 d . U . . .
H95A H 0.097040 0.616986 0.132231 0.132 Uiso 1 1 calc R U . . .
H95B H 0.150830 0.617221 0.113955 0.132 Uiso 1 1 calc R U . . .
H95C H 0.083063 0.604120 0.095865 0.132 Uiso 1 1 calc R U . . .
O1B O 0.5438(3) 0.94172(17) 0.63689(18) 0.0566(18) Uani 1 1 d . . . . .
H1BA H 0.509575 0.945363 0.623971 0.085 Uiso 1 1 calc R U . . .
C10B C 0.4264(4) 0.9019(3) 0.6310(2) 0.048(2) Uani 1 1 d . . . . .
H10C H 0.393891 0.887634 0.637345 0.058 Uiso 1 1 calc R U . . .
H10D H 0.420994 0.927953 0.636077 0.058 Uiso 1 1 calc R U . . .
C11B C 0.5430(4) 0.9082(2) 0.6515(2) 0.041(2) Uani 1 1 d . . . . .
C12B C 0.6011(4) 0.8952(2) 0.6679(2) 0.0389(18) Uani 1 1 d . . . . .
C13B C 0.6035(4) 0.8624(2) 0.68435(19) 0.0358(17) Uani 1 1 d . . . . .
H13B H 0.642023 0.853373 0.696288 0.043 Uiso 1 1 calc R U . . .
C14B C 0.5502(4) 0.8428(2) 0.68355(18) 0.0318(16) Uani 1 1 d . . . . .
C15B C 0.4939(4) 0.8553(2) 0.66672(18) 0.0354(17) Uani 1 1 d . . . . .
H15B H 0.457863 0.841373 0.666152 0.042 Uiso 1 1 calc R U . . .
C16B C 0.4895(4) 0.8888(2) 0.6503(2) 0.0399(19) Uani 1 1 d . . . . .
S1B S 0.55648(10) 0.80189(6) 0.70531(5) 0.0426(5) Uani 1 1 d . . . . .
O11B O 0.4950(3) 0.7875(2) 0.70076(18) 0.0604(19) Uani 1 1 d . . . . .
O12B O 0.5960(4) 0.7782(2) 0.6924(3) 0.092(3) Uani 1 1 d . . . . .
O13B O 0.5862(4) 0.8118(3) 0.73758(19) 0.080(3) Uani 1 1 d . . . . .
O2B O 0.6480(4) 0.97215(18) 0.6156(2) 0.071(2) Uani 1 1 d . . . . .
H2BA H 0.622961 0.971782 0.627167 0.106 Uiso 1 1 calc R U . . .
C20B C 0.6589(5) 0.9158(2) 0.6670(2) 0.048(2) Uani 1 1 d . . . . .
H20C H 0.693420 0.907289 0.684482 0.058 Uiso 1 1 calc R U . . .
H20D H 0.652850 0.942258 0.670076 0.058 Uiso 1 1 calc R U . . .
C21B C 0.6679(5) 0.9371(2) 0.6122(2) 0.048(2) Uani 1 1 d . . . . .
C22B C 0.6793(4) 0.9301(2) 0.5823(3) 0.047(2) Uani 1 1 d . . . . .
C23B C 0.6987(4) 0.8951(2) 0.5763(2) 0.0392(19) Uani 1 1 d . . . . .
H23B H 0.706177 0.889737 0.556119 0.047 Uiso 1 1 calc R U . . .
C24B C 0.7071(3) 0.8684(2) 0.5991(2) 0.0368(18) Uani 1 1 d . . . . .
C25B C 0.6959(4) 0.8755(2) 0.6288(2) 0.0417(19) Uani 1 1 d . . . . .
H25B H 0.702474 0.856911 0.644607 0.050 Uiso 1 1 calc R U . . .
C26B C 0.6750(4) 0.9099(2) 0.6352(2) 0.043(2) Uani 1 1 d . . . . .
S2B S 0.73031(9) 0.82368(5) 0.59092(5) 0.0360(4) Uani 1 1 d . . . . .
O21B O 0.7967(3) 0.82050(15) 0.60481(14) 0.0386(13) Uani 1 1 d . . . . .
O22B O 0.6966(3) 0.79749(16) 0.60526(16) 0.0477(15) Uani 1 1 d . . . . .
O23B O 0.7150(3) 0.82126(16) 0.55650(15) 0.0427(13) Uani 1 1 d . . . . .
O3B O 0.5436(3) 0.96800(17) 0.56755(17) 0.0573(19) Uani 1 1 d . . . . .
H3BA H 0.578550 0.968490 0.580318 0.086 Uiso 1 1 calc R U . . .
C30B C 0.6678(5) 0.9592(2) 0.5566(3) 0.055(3) Uani 1 1 d . . . . .
H30C H 0.702141 0.958726 0.545972 0.066 Uiso 1 1 calc R U . . .
H30D H 0.668202 0.983493 0.566738 0.066 Uiso 1 1 calc R U . . .
C31B C 0.5494(5) 0.9591(2) 0.5381(3) 0.055(3) Uani 1 1 d . . . . .
C32B C 0.4948(5) 0.9538(3) 0.5149(3) 0.057(3) Uani 1 1 d . . . . .
C33B C 0.4963(5) 0.9466(3) 0.4835(3) 0.055(3) Uani 1 1 d . . . . .
H33B H 0.459445 0.943748 0.467214 0.066 Uiso 1 1 calc R U . . .
C34B C 0.5546(5) 0.9439(2) 0.4769(2) 0.061(3) Uani 1 1 d D . . . .
C35B C 0.6090(5) 0.9473(2) 0.5002(3) 0.056(3) Uani 1 1 d . . . . .
H35B H 0.647452 0.944459 0.494977 0.067 Uiso 1 1 calc R U . . .
C36B C 0.6072(5) 0.9550(2) 0.5312(3) 0.054(3) Uani 1 1 d . . . . .
S3B S 0.55816(14) 0.93772(6) 0.43676(7) 0.0630(8) Uani 1 1 d D . . . .
O31B O 0.4932(4) 0.9364(5) 0.4194(3) 0.076(6) Uani 0.5 1 d D U P E 1
O32B O 0.5886(7) 0.9709(3) 0.4297(4) 0.036(4) Uani 0.5 1 d D U P E 1
O33B O 0.5907(7) 0.9044(3) 0.4344(4) 0.081(8) Uani 0.5 1 d D U P E 1
O34B O 0.4998(4) 0.9246(4) 0.4185(3) 0.055(4) Uani 0.5 1 d D U P E 2
O35B O 0.5765(6) 0.9725(3) 0.4249(4) 0.035(4) Uani 0.5 1 d D U P E 2
O36B O 0.6087(6) 0.9103(3) 0.4396(3) 0.043(4) Uani 0.5 1 d D U P E 2
O4B O 0.4371(3) 0.96046(18) 0.59332(16) 0.057(2) Uani 1 1 d . . . . .
H4BA H 0.457884 0.974233 0.584520 0.086 Uiso 1 1 calc R U . . .
C40B C 0.4332(5) 0.9572(3) 0.5235(3) 0.062(3) Uani 1 1 d . . . . .
H40C H 0.432149 0.980564 0.534875 0.075 Uiso 1 1 calc R U . . .
H40D H 0.399714 0.957720 0.503732 0.075 Uiso 1 1 calc R U . . .
C41B C 0.4259(4) 0.9290(3) 0.5773(2) 0.050(3) Uani 1 1 d . . . . .
C42B C 0.4187(4) 0.8981(3) 0.5959(2) 0.046(2) Uani 1 1 d . . . . .
C43B C 0.4051(4) 0.8644(3) 0.5806(2) 0.049(2) Uani 1 1 d . . . . .
H43B H 0.400609 0.843467 0.592845 0.058 Uiso 1 1 calc R U . . .
C44B C 0.3981(4) 0.8606(3) 0.5484(2) 0.048(2) Uani 1 1 d . . . . .
C45B C 0.4070(4) 0.8918(3) 0.5306(2) 0.053(3) Uani 1 1 d . . . . .
H45B H 0.402542 0.889204 0.508361 0.064 Uiso 1 1 calc R U . . .
C46B C 0.4218(4) 0.9257(3) 0.5444(2) 0.047(2) Uani 1 1 d . . . . .
S4B S 0.38410(10) 0.81790(8) 0.53055(6) 0.0524(6) Uani 1 1 d . . . . .
O41B O 0.3431(3) 0.7994(2) 0.54697(19) 0.0624(19) Uani 1 1 d . . . . .
O42B O 0.3577(4) 0.8243(3) 0.49713(18) 0.078(3) Uani 1 1 d . . . . .
O43B O 0.4433(3) 0.7992(2) 0.53634(18) 0.0595(19) Uani 1 1 d . . . . .
O5B O 0.4827(2) 0.55805(15) 0.36340(13) 0.0362(12) Uani 1 1 d . . . . .
H5BA H 0.453210 0.547798 0.368677 0.054 Uiso 1 1 calc R U . . .
C50B C 0.3572(4) 0.5642(2) 0.33735(18) 0.0342(17) Uani 1 1 d . . . . .
H50C H 0.375784 0.541123 0.332299 0.041 Uiso 1 1 calc R U . . .
H50D H 0.318539 0.568296 0.320791 0.041 Uiso 1 1 calc R U . . .
C51B C 0.4643(4) 0.5919(2) 0.35062(18) 0.0331(16) Uani 1 1 d . . . . .
C52B C 0.5050(4) 0.6203(2) 0.35085(19) 0.0359(17) Uani 1 1 d . . . . .
C53B C 0.4814(4) 0.6540(2) 0.33787(19) 0.0367(17) Uani 1 1 d . . . . .
H53B H 0.508595 0.673972 0.338056 0.044 Uiso 1 1 calc R U . . .
C54B C 0.4203(4) 0.6585(2) 0.32507(19) 0.0370(18) Uani 1 1 d . . . . .
C55B C 0.3785(4) 0.6293(2) 0.32414(19) 0.0358(17) Uani 1 1 d . . . . .
H55B H 0.335741 0.632668 0.315001 0.043 Uiso 1 1 calc R U . . .
C56B C 0.4010(4) 0.5955(2) 0.33683(18) 0.0341(17) Uani 1 1 d . . . . .
S5B S 0.38950(10) 0.70119(6) 0.30975(6) 0.0447(5) Uani 1 1 d . . . . .
O51B O 0.4420(3) 0.72668(17) 0.31693(15) 0.0420(13) Uani 1 1 d . . . . .
O52B O 0.3641(3) 0.6966(2) 0.27572(17) 0.0562(17) Uani 1 1 d . . . . .
O53B O 0.3440(3) 0.71110(18) 0.32666(18) 0.0519(16) Uani 1 1 d . . . . .
O6B O 0.5932(2) 0.55605(14) 0.40593(12) 0.0325(11) Uani 1 1 d . . . . .
H6BA H 0.559755 0.554277 0.391985 0.049 Uiso 1 1 calc R U . . .
C60B C 0.5737(4) 0.6168(2) 0.36653(19) 0.0370(18) Uani 1 1 d . . . . .
H60C H 0.596348 0.636112 0.358218 0.044 Uiso 1 1 calc R U . . .
H60D H 0.588568 0.592768 0.360978 0.044 Uiso 1 1 calc R U . . .
C61B C 0.5944(3) 0.5883(2) 0.42190(19) 0.0298(15) Uani 1 1 d . . . . .
C62B C 0.6027(3) 0.5909(2) 0.45483(18) 0.0279(15) Uani 1 1 d . . . . .
C63B C 0.6075(3) 0.6254(2) 0.46853(19) 0.0312(16) Uani 1 1 d . . . . .
H63B H 0.613837 0.627623 0.490939 0.037 Uiso 1 1 calc R U . . .
C64B C 0.6031(3) 0.6568(2) 0.44998(19) 0.0323(16) Uani 1 1 d . . . . .
C65B C 0.5918(3) 0.6540(2) 0.41697(18) 0.0291(15) Uani 1 1 d . . . . .
H65B H 0.587454 0.675428 0.404259 0.035 Uiso 1 1 calc R U . . .
C66B C 0.5869(3) 0.6202(2) 0.40289(18) 0.0292(15) Uani 1 1 d . . . . .
S6B S 0.61517(9) 0.70064(5) 0.46731(5) 0.0347(4) Uani 1 1 d . . . . .
O61B O 0.6550(3) 0.72011(17) 0.45084(15) 0.0442(14) Uani 1 1 d . . . . .
O62B O 0.5554(3) 0.71795(17) 0.46119(15) 0.0461(14) Uani 1 1 d . . . . .
O63B O 0.6445(3) 0.69565(16) 0.50094(15) 0.0474(14) Uani 1 1 d . . . . .
O7B O 0.5130(3) 0.51778(16) 0.43785(13) 0.0368(12) Uani 1 1 d . . . . .
H7BA H 0.536615 0.532370 0.431702 0.055 Uiso 1 1 calc R U . . .
C70B C 0.6061(3) 0.55798(19) 0.47692(18) 0.0277(15) Uani 1 1 d . . . . .
H70C H 0.617535 0.535900 0.466467 0.033 Uiso 1 1 calc R U . . .
H70D H 0.638421 0.562227 0.496790 0.033 Uiso 1 1 calc R U . . .
C71B C 0.4984(3) 0.5316(2) 0.46416(18) 0.0296(15) Uani 1 1 d . . . . .
C72B C 0.4409(3) 0.5259(2) 0.47115(18) 0.0306(16) Uani 1 1 d . . . . .
C73B C 0.4306(3) 0.5416(2) 0.49854(19) 0.0321(16) Uani 1 1 d . . . . .
H73B H 0.391847 0.538438 0.503328 0.039 Uiso 1 1 calc R U . . .
C74B C 0.4765(4) 0.5619(2) 0.51913(17) 0.0332(16) Uani 1 1 d D . . . .
C75B C 0.5337(4) 0.5671(2) 0.51203(19) 0.0334(16) Uani 1 1 d . . . . .
H75B H 0.564712 0.581213 0.525877 0.040 Uiso 1 1 calc R U . . .
C76B C 0.5447(3) 0.5517(2) 0.48488(18) 0.0295(15) Uani 1 1 d . . . . .
S7B S 0.46493(10) 0.58007(5) 0.55477(5) 0.0397(4) Uani 1 1 d D . . . .
O71B O 0.4028(3) 0.57263(19) 0.55495(17) 0.0620(18) Uani 1 1 d D U . . .
O72B O 0.5086(3) 0.5592(2) 0.58022(15) 0.069(2) Uani 1 1 d D U . . .
O73B O 0.4827(4) 0.61754(17) 0.5562(2) 0.088(3) Uani 1 1 d D U . . .
O8B O 0.4087(3) 0.50804(16) 0.38493(13) 0.0396(13) Uani 1 1 d . . . . .
H8BA H 0.439671 0.505848 0.400359 0.059 Uiso 1 1 calc R U . . .
C80B C 0.3893(4) 0.5060(2) 0.44744(19) 0.0347(17) Uani 1 1 d . . . . .
H80C H 0.406825 0.485583 0.437513 0.042 Uiso 1 1 calc R U . . .
H80D H 0.359882 0.495638 0.458708 0.042 Uiso 1 1 calc R U . . .
C81B C 0.3698(3) 0.5337(2) 0.39206(19) 0.0320(16) Uani 1 1 d . . . . .
C82B C 0.3427(4) 0.5607(2) 0.36962(19) 0.0344(17) Uani 1 1 d . . . . .
C83B C 0.3025(4) 0.5855(2) 0.37770(19) 0.0355(17) Uani 1 1 d . . . . .
H83B H 0.284208 0.603985 0.362953 0.043 Uiso 1 1 calc R U . . .
C84B C 0.2883(4) 0.5837(2) 0.4072(2) 0.0383(18) Uani 1 1 d . . . . .
C85B C 0.3152(3) 0.5571(2) 0.42892(19) 0.0341(17) Uani 1 1 d . . . . .
H85B H 0.305098 0.555900 0.448903 0.041 Uiso 1 1 calc R U . . .
C86B C 0.3564(3) 0.5321(2) 0.42211(19) 0.0332(16) Uani 1 1 d . . . . .
S8B S 0.23329(12) 0.61419(7) 0.41570(6) 0.0508(6) Uani 1 1 d . . . . .
O81B O 0.2480(3) 0.61766(19) 0.44993(16) 0.0552(17) Uani 1 1 d D . . . .
O82B O 0.2397(4) 0.6484(2) 0.3992(2) 0.072(2) Uani 1 1 d . . . . .
O83B O 0.1738(3) 0.5966(2) 0.40241(18) 0.063(2) Uani 1 1 d . . . . .
C1B C 0.5187(4) 0.8101(2) 0.4690(2) 0.0366(18) Uani 1 1 d . . . . .
C2B C 0.4752(4) 0.7832(2) 0.4704(2) 0.042(2) Uani 1 1 d . . . . .
H2B H 0.483751 0.765822 0.487291 0.050 Uiso 1 1 calc R U . . .
C3B C 0.4198(4) 0.7815(3) 0.4476(2) 0.049(2) Uani 1 1 d . . . . .
C4B C 0.4084(5) 0.8069(3) 0.4226(3) 0.060(3) Uani 1 1 d . . . . .
H4B H 0.370405 0.806311 0.406925 0.071 Uiso 1 1 calc R U . . .
C5B C 0.4524(5) 0.8329(3) 0.4207(2) 0.053(2) Uani 1 1 d . . . . .
H5B H 0.445156 0.849236 0.403082 0.064 Uiso 1 1 calc R U . . .
C6B C 0.5059(5) 0.8351(2) 0.4438(2) 0.047(2) Uani 1 1 d . . . . .
H6B H 0.534868 0.853764 0.442760 0.056 Uiso 1 1 calc R U . . .
C01B C 0.5792(4) 0.8125(3) 0.4945(2) 0.049(2) Uani 1 1 d . . . . .
H01C H 0.598727 0.787999 0.497569 0.059 Uiso 1 1 calc R U . . .
H01D H 0.607463 0.829330 0.487294 0.059 Uiso 1 1 calc R U . . .
N01B N 0.5702(3) 0.82530(19) 0.52468(17) 0.0366(15) Uani 1 1 d . . . . .
C02B C 0.5733(4) 0.8055(2) 0.5505(2) 0.0357(17) Uani 1 1 d . . . . .
H02B H 0.581629 0.779986 0.552502 0.043 Uiso 1 1 calc R U . . .
N02B N 0.5629(3) 0.82715(19) 0.57338(16) 0.0387(15) Uani 1 1 d . . . . .
C03B C 0.5513(4) 0.8617(2) 0.5612(2) 0.042(2) Uani 1 1 d . . . . .
H03B H 0.541578 0.882507 0.572089 0.050 Uiso 1 1 calc R U . . .
C04B C 0.5562(4) 0.8608(2) 0.5309(2) 0.0414(19) Uani 1 1 d . . . . .
H04B H 0.551025 0.880796 0.516542 0.050 Uiso 1 1 calc R U . . .
C05B C 0.5581(4) 0.8145(3) 0.6047(2) 0.048(2) Uani 1 1 d . . . . .
H05D H 0.575001 0.833188 0.620726 0.071 Uiso 1 1 calc R U . . .
H05E H 0.581351 0.791719 0.610142 0.071 Uiso 1 1 calc R U . . .
H05F H 0.514777 0.810198 0.604233 0.071 Uiso 1 1 calc R U . . .
C91B C 0.3739(4) 0.7529(3) 0.4512(3) 0.059(3) Uani 1 1 d . . . . .
H91C H 0.376029 0.749284 0.474091 0.070 Uiso 1 1 calc R U . . .
H91D H 0.331850 0.761294 0.440590 0.070 Uiso 1 1 calc R U . . .
N91B N 0.3866(3) 0.7176(2) 0.43699(19) 0.0451(17) Uani 1 1 d . . . . .
C92B C 0.4135(4) 0.6892(3) 0.4527(2) 0.045(2) Uani 1 1 d . . . . .
H92B H 0.427526 0.687696 0.475230 0.054 Uiso 1 1 calc R U . . .
N92B N 0.4184(3) 0.6628(2) 0.43256(19) 0.0422(17) Uani 1 1 d . . . . .
C93B C 0.3932(6) 0.6755(3) 0.4029(3) 0.060(3) Uani 1 1 d . . . . .
H93B H 0.390403 0.662651 0.383581 0.072 Uiso 1 1 calc R U . . .
C94B C 0.3732(6) 0.7091(3) 0.4057(3) 0.073(3) Uani 1 1 d . . . . .
H94B H 0.353000 0.724554 0.388652 0.088 Uiso 1 1 calc R U . . .
C95B C 0.4441(4) 0.6263(3) 0.4409(3) 0.055(3) Uani 1 1 d . . . . .
H95D H 0.413709 0.607793 0.430952 0.083 Uiso 1 1 calc R U . . .
H95E H 0.454312 0.623288 0.464065 0.083 Uiso 1 1 calc R U . . .
H95F H 0.481358 0.623353 0.433232 0.083 Uiso 1 1 calc R U . . .
O1C O 0.8587(3) 0.94491(15) 0.96572(15) 0.0432(14) Uani 1 1 d . . . . .
H1CA H 0.825029 0.946103 0.951895 0.065 Uiso 1 1 calc R U . . .
C10C C 0.7493(4) 0.8986(2) 0.95790(18) 0.0320(16) Uani 1 1 d . . . . .
H10E H 0.739001 0.924080 0.962284 0.038 Uiso 1 1 calc R U . . .
H10F H 0.718545 0.882340 0.963728 0.038 Uiso 1 1 calc R U . . .
C11C C 0.8630(4) 0.9120(2) 0.9809(2) 0.0345(17) Uani 1 1 d . . . . .
C12C C 0.9207(4) 0.9025(2) 0.9984(2) 0.0395(19) Uani 1 1 d . . . . .
C13C C 0.9289(4) 0.8700(2) 1.0156(2) 0.0388(18) Uani 1 1 d . . . . .
H13C H 0.968523 0.863522 1.028233 0.047 Uiso 1 1 calc R U . . .
C14C C 0.8783(4) 0.8468(2) 1.01419(18) 0.0327(16) Uani 1 1 d . . . . .
C15C C 0.8212(4) 0.8566(2) 0.99578(18) 0.0324(16) Uani 1 1 d . . . . .
H15C H 0.787114 0.840790 0.994675 0.039 Uiso 1 1 calc R U . . .
C16C C 0.8126(4) 0.8894(2) 0.97872(18) 0.0309(16) Uani 1 1 d . . . . .
S1C S 0.89059(9) 0.80539(6) 1.03594(5) 0.0403(4) Uani 1 1 d . . . . .
O11C O 0.8306(3) 0.78726(16) 1.03019(15) 0.0423(13) Uani 1 1 d . . . . .
O12C O 0.9344(3) 0.78416(18) 1.0232(2) 0.0614(19) Uani 1 1 d . . . . .
O13C O 0.9158(3) 0.8146(2) 1.06897(16) 0.0596(19) Uani 1 1 d . . . . .
O2C O 0.9614(3) 0.98126(17) 0.94372(16) 0.0500(16) Uani 1 1 d . . . . .
H2CA H 0.951771 0.983396 0.961153 0.075 Uiso 1 1 calc R U . . .
C20C C 0.9759(4) 0.9265(2) 0.9975(2) 0.042(2) Uani 1 1 d . . . . .
H20E H 0.965564 0.952486 0.999984 0.051 Uiso 1 1 calc R U . . .
H20F H 1.011148 0.919896 1.015396 0.051 Uiso 1 1 calc R U . . .
C21C C 0.9847(4) 0.9475(3) 0.9417(2) 0.049(2) Uani 1 1 d . . . . .
C22C C 0.9990(4) 0.9390(3) 0.9128(3) 0.053(3) Uani 1 1 d . . . . .
C23C C 1.0231(4) 0.9052(3) 0.9087(3) 0.061(3) Uani 1 1 d . . . . .
H23C H 1.033370 0.899730 0.889207 0.073 Uiso 1 1 calc R U . . .
C24C C 1.0324(4) 0.8797(3) 0.9322(3) 0.059(3) Uani 1 1 d . . . . .
C25C C 1.0178(4) 0.8874(3) 0.9612(2) 0.049(2) Uani 1 1 d . . . . .
H25C H 1.024545 0.869456 0.977502 0.058 Uiso 1 1 calc R U . . .
C26C C 0.9936(4) 0.9213(3) 0.9660(2) 0.047(2) Uani 1 1 d . . . . .
S2C S 1.05976(12) 0.83567(8) 0.92606(7) 0.0619(7) Uani 1 1 d . . . . .
O21C O 1.1261(3) 0.8355(2) 0.9403(2) 0.066(2) Uani 1 1 d . . . . .
O22C O 1.0271(4) 0.8090(2) 0.9406(2) 0.075(2) Uani 1 1 d . . . . .
O23C O 1.0440(4) 0.8301(3) 0.8913(2) 0.086(3) Uani 1 1 d . . . . .
O3C O 0.8609(3) 0.96802(16) 0.89572(14) 0.0431(14) Uani 1 1 d . . . . .
H3CA H 0.894872 0.971780 0.908775 0.065 Uiso 1 1 calc R U . . .
C30C C 0.9868(5) 0.9667(3) 0.8859(2) 0.057(3) Uani 1 1 d . . . . .
H30E H 0.984498 0.991402 0.894984 0.068 Uiso 1 1 calc R U . . .
H30F H 1.022195 0.966656 0.876063 0.068 Uiso 1 1 calc R U . . .
C31C C 0.8704(5) 0.9609(2) 0.8662(2) 0.044(2) Uani 1 1 d . . . . .
C32C C 0.8165(4) 0.9544(2) 0.8424(2) 0.043(2) Uani 1 1 d . . . . .
C33C C 0.8215(5) 0.9489(3) 0.8114(2) 0.051(2) Uani 1 1 d . . . . .
H33C H 0.785486 0.945234 0.794737 0.061 Uiso 1 1 calc R U . . .
C34C C 0.8789(5) 0.9487(3) 0.8047(2) 0.065(3) Uani 1 1 d D . . . .
C35C C 0.9313(5) 0.9538(3) 0.8290(3) 0.065(3) Uani 1 1 d . . . . .
H35C H 0.970338 0.953057 0.824176 0.077 Uiso 1 1 calc R U . . .
C36C C 0.9286(5) 0.9600(3) 0.8602(2) 0.053(2) Uani 1 1 d . . . . .
S3C S 0.88558(15) 0.94372(9) 0.76525(7) 0.0836(12) Uani 1 1 d D . . . .
O31C O 0.8210(4) 0.9477(4) 0.7446(3) 0.058(4) Uani 0.5 1 d D U P F 1
O32C O 0.9225(6) 0.9758(3) 0.7608(3) 0.032(4) Uani 0.5 1 d D U P F 1
O33C O 0.9129(6) 0.9094(3) 0.7605(4) 0.069(5) Uani 0.5 1 d D U P F 1
O34C O 0.8273(5) 0.9302(4) 0.7465(3) 0.068(5) Uani 0.5 1 d D U P F 2
O35C O 0.9062(6) 0.9780(3) 0.7551(4) 0.045(5) Uani 0.5 1 d D U P F 2
O36C O 0.9350(5) 0.9145(3) 0.7686(3) 0.056(4) Uani 0.5 1 d D U P F 2
O4C O 0.7561(3) 0.95758(14) 0.91993(14) 0.0389(13) Uani 1 1 d . . . . .
H4CA H 0.775634 0.972397 0.911360 0.058 Uiso 1 1 calc R U . . .
C40C C 0.7546(4) 0.9544(2) 0.8503(2) 0.0395(19) Uani 1 1 d . . . . .
H40E H 0.721753 0.953906 0.830282 0.047 Uiso 1 1 calc R U . . .
H40F H 0.750159 0.977411 0.861599 0.047 Uiso 1 1 calc R U . . .
C41C C 0.7491(3) 0.92534(19) 0.90366(19) 0.0309(16) Uani 1 1 d . . . . .
C42C C 0.7446(3) 0.8946(2) 0.92236(19) 0.0305(16) Uani 1 1 d . . . . .
C43C C 0.7349(3) 0.86058(19) 0.90857(19) 0.0294(15) Uani 1 1 d . . . . .
H43C H 0.732205 0.839675 0.921170 0.035 Uiso 1 1 calc R U . . .
C44C C 0.7290(3) 0.85691(19) 0.87562(18) 0.0271(15) Uani 1 1 d . . . . .
C45C C 0.7350(3) 0.8874(2) 0.85725(19) 0.0309(16) Uani 1 1 d . . . . .
H45C H 0.731588 0.884491 0.835111 0.037 Uiso 1 1 calc R U . . .
C46C C 0.7458(4) 0.9221(2) 0.87099(19) 0.0331(16) Uani 1 1 d . . . . .
S4C S 0.71436(8) 0.81305(5) 0.85842(5) 0.0304(4) Uani 1 1 d . . . . .
O41C O 0.6725(2) 0.79547(13) 0.87538(13) 0.0327(11) Uani 1 1 d . . . . .
O42C O 0.6847(3) 0.81843(15) 0.82501(14) 0.0374(12) Uani 1 1 d . . . . .
O43C O 0.7738(2) 0.79396(15) 0.86470(14) 0.0368(12) Uani 1 1 d . . . . .
O5C O 0.8083(2) 0.56123(13) 0.69394(13) 0.0315(11) Uani 1 1 d . . . . .
H5CA H 0.778170 0.550875 0.698439 0.047 Uiso 1 1 calc R U . . .
C50C C 0.6830(3) 0.5690(2) 0.66773(18) 0.0299(15) Uani 1 1 d . . . . .
H50E H 0.699653 0.545629 0.662020 0.036 Uiso 1 1 calc R U . . .
H50F H 0.643779 0.573997 0.651802 0.036 Uiso 1 1 calc R U . . .
C51C C 0.7904(4) 0.5948(2) 0.68050(17) 0.0287(15) Uani 1 1 d . . . . .
C52C C 0.8336(4) 0.6227(2) 0.68077(18) 0.0337(16) Uani 1 1 d . . . . .
C53C C 0.8114(4) 0.6561(2) 0.66646(18) 0.0342(17) Uani 1 1 d . . . . .
H53C H 0.839395 0.675507 0.666189 0.041 Uiso 1 1 calc R U . . .
C54C C 0.7490(4) 0.6613(2) 0.65266(19) 0.0324(16) Uani 1 1 d . . . . .
C55C C 0.7077(4) 0.6331(2) 0.65279(18) 0.0326(16) Uani 1 1 d . . . . .
H55C H 0.665076 0.636687 0.643315 0.039 Uiso 1 1 calc R U . . .
C56C C 0.7283(3) 0.5996(2) 0.66680(17) 0.0289(15) Uani 1 1 d . . . . .
S5C S 0.72098(10) 0.70394(5) 0.63635(5) 0.0374(4) Uani 1 1 d . . . . .
O51C O 0.7737(3) 0.72914(14) 0.64491(14) 0.0374(12) Uani 1 1 d . . . . .
O52C O 0.7004(3) 0.69901(16) 0.60172(14) 0.0420(13) Uani 1 1 d . . . . .
O53C O 0.6718(3) 0.71447(16) 0.65075(17) 0.0476(15) Uani 1 1 d . . . . .
O6C O 0.9220(2) 0.55610(14) 0.73400(12) 0.0311(11) Uani 1 1 d . . . . .
H6CA H 0.886789 0.553633 0.721716 0.047 Uiso 1 1 calc R U . . .
C60C C 0.9015(3) 0.6187(2) 0.69658(19) 0.0344(17) Uani 1 1 d . . . . .
H60E H 0.924488 0.638512 0.689086 0.041 Uiso 1 1 calc R U . . .
H60F H 0.916280 0.595076 0.690061 0.041 Uiso 1 1 calc R U . . .
C61C C 0.9242(3) 0.5880(2) 0.75089(19) 0.0310(16) Uani 1 1 d . . . . .
C62C C 0.9340(3) 0.5890(2) 0.78427(19) 0.0305(16) Uani 1 1 d . . . . .
C63C C 0.9381(3) 0.6231(2) 0.7985(2) 0.0312(16) Uani 1 1 d . . . . .
H63C H 0.945755 0.624635 0.821013 0.037 Uiso 1 1 calc R U . . .
C64C C 0.9315(3) 0.65498(18) 0.78065(18) 0.0339(17) Uani 1 1 d D . . . .
C65C C 0.9195(3) 0.6538(2) 0.7481(2) 0.0364(18) Uani 1 1 d . . . . .
H65C H 0.914030 0.675791 0.736121 0.044 Uiso 1 1 calc R U . . .
C66C C 0.9152(3) 0.6200(2) 0.73275(18) 0.0306(15) Uani 1 1 d . . . . .
S6C S 0.94440(10) 0.69682(5) 0.80183(5) 0.0428(5) Uani 1 1 d D . . . .
O61C O 0.9546(5) 0.7246(3) 0.7789(3) 0.053(3) Uani 0.5 1 d D U P G 1
O62C O 0.8888(4) 0.7035(3) 0.8119(3) 0.052(3) Uani 0.5 1 d D U P G 1
O63C O 0.9988(4) 0.6923(3) 0.8278(2) 0.054(3) Uani 0.5 1 d D U P G 1
O64C O 0.9117(6) 0.7250(3) 0.7816(3) 0.081(5) Uani 0.5 1 d D U P G 2
O65C O 0.9215(6) 0.6905(4) 0.8303(2) 0.078(5) Uani 0.5 1 d D U P G 2
O66C O 1.0111(3) 0.7013(4) 0.8102(3) 0.057(3) Uani 0.5 1 d D U P G 2
O7C O 0.8404(2) 0.51765(14) 0.76650(12) 0.0316(11) Uani 1 1 d . . . . .
H7CA H 0.865400 0.531432 0.760592 0.047 Uiso 1 1 calc R U . . .
C70C C 0.9366(3) 0.5556(2) 0.80541(18) 0.0298(15) Uani 1 1 d . . . . .
H70E H 0.945838 0.533627 0.794105 0.036 Uiso 1 1 calc R U . . .
H70F H 0.969943 0.558678 0.825039 0.036 Uiso 1 1 calc R U . . .
C71C C 0.8281(3) 0.53135(18) 0.79311(17) 0.0266(14) Uani 1 1 d . . . . .
C72C C 0.7705(3) 0.52713(18) 0.80022(17) 0.0284(15) Uani 1 1 d . . . . .
C73C C 0.7614(3) 0.54217(19) 0.82832(17) 0.0291(15) Uani 1 1 d . . . . .
H73C H 0.722876 0.539519 0.833445 0.035 Uiso 1 1 calc R U . . .
C74C C 0.8095(4) 0.56116(19) 0.84888(18) 0.0297(15) Uani 1 1 d . . . . .
C75C C 0.8667(3) 0.56553(18) 0.84177(17) 0.0270(14) Uani 1 1 d . . . . .
H75C H 0.898692 0.578728 0.855855 0.032 Uiso 1 1 calc R U . . .
C76C C 0.8763(3) 0.55045(19) 0.81403(18) 0.0292(15) Uani 1 1 d . . . . .
S7C S 0.80018(9) 0.57923(5) 0.88493(4) 0.0308(4) Uani 1 1 d . . . . .
O71C O 0.7361(2) 0.57344(15) 0.88498(13) 0.0340(11) Uani 1 1 d . . . . .
O72C O 0.8433(3) 0.55968(17) 0.91053(13) 0.0430(14) Uani 1 1 d . . . . .
O73C O 0.8159(3) 0.61797(14) 0.88485(14) 0.0391(13) Uani 1 1 d . . . . .
O8C O 0.7339(2) 0.51163(14) 0.71431(12) 0.0313(11) Uani 1 1 d . . . . .
H8CA H 0.766406 0.509982 0.728873 0.047 Uiso 1 1 calc R U . . .
C80C C 0.7177(3) 0.5083(2) 0.77736(18) 0.0315(16) Uani 1 1 d . . . . .
H80E H 0.688671 0.498349 0.789128 0.038 Uiso 1 1 calc R U . . .
H80F H 0.733417 0.487599 0.766909 0.038 Uiso 1 1 calc R U . . .
C81C C 0.6962(3) 0.53792(19) 0.72224(18) 0.0269(15) Uani 1 1 d . . . . .
C82C C 0.6705(3) 0.56558(19) 0.70092(17) 0.0266(14) Uani 1 1 d . . . . .
C83C C 0.6320(3) 0.5914(2) 0.70961(17) 0.0278(15) Uani 1 1 d . . . . .
H83C H 0.614519 0.610462 0.695284 0.033 Uiso 1 1 calc R U . . .
C84C C 0.6192(3) 0.5892(2) 0.73918(18) 0.0279(15) Uani 1 1 d . . . . .
C85C C 0.6452(3) 0.5615(2) 0.76066(18) 0.0289(15) Uani 1 1 d . . . . .
H85C H 0.636383 0.560278 0.780964 0.035 Uiso 1 1 calc R U . . .
C86C C 0.6840(3) 0.53568(19) 0.75206(17) 0.0265(14) Uani 1 1 d . . . . .
S8C S 0.56807(9) 0.62143(5) 0.74922(5) 0.0334(4) Uani 1 1 d . . . . .
O81C O 0.5830(3) 0.62286(16) 0.78412(14) 0.0409(13) Uani 1 1 d D . . . .
O82C O 0.5809(3) 0.65579(17) 0.73516(17) 0.0525(16) Uani 1 1 d . . . . .
O83C O 0.5065(3) 0.60710(18) 0.73531(15) 0.0460(14) Uani 1 1 d . . . . .
C1C C 0.8606(4) 0.8105(2) 0.7987(2) 0.0414(19) Uani 1 1 d . . . . .
C2C C 0.8151(4) 0.7847(2) 0.7991(2) 0.0373(18) Uani 1 1 d . . . . .
H2C H 0.821065 0.767574 0.816114 0.045 Uiso 1 1 calc R U . . .
C3C C 0.7606(4) 0.7835(2) 0.7747(2) 0.0387(18) Uani 1 1 d . . . . .
C4C C 0.7519(5) 0.8089(3) 0.7501(2) 0.050(2) Uani 1 1 d . . . . .
H4C H 0.714676 0.808930 0.733758 0.060 Uiso 1 1 calc R U . . .
C5C C 0.7985(5) 0.8347(2) 0.7495(2) 0.049(2) Uani 1 1 d . . . . .
H5C H 0.793583 0.851451 0.732233 0.059 Uiso 1 1 calc R U . . .
C6C C 0.8510(5) 0.8355(2) 0.7739(2) 0.046(2) Uani 1 1 d . . . . .
H6C H 0.881502 0.853494 0.773742 0.056 Uiso 1 1 calc R U . . .
C01C C 0.9183(4) 0.8121(3) 0.8251(2) 0.043(2) Uani 1 1 d . . . . .
H01E H 0.935048 0.787129 0.829928 0.052 Uiso 1 1 calc R U . . .
H01F H 0.949630 0.826995 0.818264 0.052 Uiso 1 1 calc R U . . .
N01C N 0.9059(3) 0.82829(18) 0.85390(16) 0.0339(14) Uani 1 1 d . . . . .
C02C C 0.9089(4) 0.8112(2) 0.8812(2) 0.0402(19) Uani 1 1 d . . . . .
H02C H 0.919787 0.786245 0.885446 0.048 Uiso 1 1 calc R U . . .
N02C N 0.8943(3) 0.83422(19) 0.90179(17) 0.0377(15) Uani 1 1 d . . . . .
C03C C 0.8814(4) 0.8675(2) 0.8872(2) 0.0368(17) Uani 1 1 d . . . . .
H03C H 0.869568 0.889007 0.896387 0.044 Uiso 1 1 calc R U . . .
C04C C 0.8888(4) 0.8639(2) 0.8571(2) 0.0376(18) Uani 1 1 d . . . . .
H04C H 0.883185 0.882559 0.841346 0.045 Uiso 1 1 calc R U . . .
C05C C 0.8890(4) 0.8250(3) 0.9340(2) 0.046(2) Uani 1 1 d . . . . .
H05G H 0.904682 0.845403 0.948485 0.069 Uiso 1 1 calc R U . . .
H05H H 0.913063 0.802967 0.941508 0.069 Uiso 1 1 calc R U . . .
H05I H 0.845686 0.820650 0.933589 0.069 Uiso 1 1 calc R U . . .
C91C C 0.7113(4) 0.7563(2) 0.7756(2) 0.048(2) Uani 1 1 d . . . . .
H91E H 0.671276 0.765852 0.763052 0.057 Uiso 1 1 calc R U . . .
H91F H 0.708543 0.753236 0.797863 0.057 Uiso 1 1 calc R U . . .
N91C N 0.7233(4) 0.7200(2) 0.76256(19) 0.0452(17) Uani 1 1 d . . . . .
C92C C 0.7450(4) 0.6913(2) 0.7793(3) 0.044(2) Uani 1 1 d . . . . .
H92C H 0.755619 0.689731 0.801833 0.053 Uiso 1 1 calc R U . . .
N92C N 0.7496(4) 0.6646(2) 0.7594(2) 0.053(2) Uani 1 1 d . . . . .
C93C C 0.7304(7) 0.6769(3) 0.7302(3) 0.077(3) Uani 1 1 d . U . . .
H93C H 0.729305 0.663275 0.711376 0.093 Uiso 1 1 calc R U . . .
C94C C 0.7127(8) 0.7116(3) 0.7311(3) 0.082(4) Uani 1 1 d . U . . .
H94C H 0.696094 0.727117 0.713521 0.099 Uiso 1 1 calc R U . . .
C95C C 0.7724(5) 0.6275(3) 0.7685(4) 0.073(4) Uani 1 1 d . . . . .
H95G H 0.784689 0.625618 0.791794 0.110 Uiso 1 1 calc R U . . .
H95H H 0.807902 0.622452 0.759872 0.110 Uiso 1 1 calc R U . . .
H95I H 0.739679 0.609778 0.760012 0.110 Uiso 1 1 calc R U . . .
P1 P 0.50263(9) 0.54207(7) 0.25546(5) 0.0420(5) Uani 1 1 d . . . . .
C111 C 0.4410(4) 0.5746(3) 0.2499(2) 0.050(2) Uani 1 1 d . . . . .
C112 C 0.3879(4) 0.5658(3) 0.2594(2) 0.045(2) Uani 1 1 d . . . . .
H112 H 0.386124 0.544167 0.271234 0.053 Uiso 1 1 calc R U . . .
C113 C 0.3376(4) 0.5892(3) 0.2512(2) 0.045(2) Uani 1 1 d . . . . .
H113 H 0.301118 0.583205 0.257480 0.054 Uiso 1 1 calc R U . . .
C114 C 0.3395(5) 0.6207(3) 0.2343(2) 0.055(2) Uani 1 1 d . . . . .
H114 H 0.304811 0.636499 0.229353 0.066 Uiso 1 1 calc R U . . .
C115 C 0.3932(5) 0.6296(3) 0.2242(3) 0.060(3) Uani 1 1 d . . . . .
H115 H 0.394518 0.650950 0.211915 0.072 Uiso 1 1 calc R U . . .
C116 C 0.4435(5) 0.6065(3) 0.2326(3) 0.063(3) Uani 1 1 d . . . . .
H116 H 0.480215 0.612522 0.226542 0.076 Uiso 1 1 calc R U . . .
C121 C 0.5726(4) 0.5646(2) 0.25373(19) 0.0383(18) Uani 1 1 d . . . . .
C122 C 0.5892(4) 0.5979(3) 0.2697(2) 0.046(2) Uani 1 1 d . . . . .
H122 H 0.561016 0.610143 0.279269 0.055 Uiso 1 1 calc R U . . .
C123 C 0.6463(4) 0.6130(2) 0.2713(2) 0.046(2) Uani 1 1 d . . . . .
H123 H 0.657460 0.635710 0.281740 0.055 Uiso 1 1 calc R U . . .
C124 C 0.6877(4) 0.5945(2) 0.2575(2) 0.0428(19) Uani 1 1 d . . . . .
H124 H 0.727137 0.604741 0.258850 0.051 Uiso 1 1 calc R U . . .
C125 C 0.6719(4) 0.5613(2) 0.2419(2) 0.0381(18) Uani 1 1 d . . . . .
H125 H 0.700524 0.548817 0.232874 0.046 Uiso 1 1 calc R U . . .
C126 C 0.6136(4) 0.5466(2) 0.2397(2) 0.0391(18) Uani 1 1 d . . . . .
H126 H 0.602044 0.524257 0.228648 0.047 Uiso 1 1 calc R U . . .
C131 C 0.5173(4) 0.5182(3) 0.2931(2) 0.0400(19) Uani 1 1 d . . . . .
C132 C 0.5727(4) 0.5241(2) 0.31583(19) 0.0372(18) Uani 1 1 d . . . . .
H132 H 0.601426 0.541621 0.312110 0.045 Uiso 1 1 calc R U . . .
C133 C 0.5854(4) 0.5037(2) 0.34447(19) 0.0369(18) Uani 1 1 d . . . . .
H133 H 0.623003 0.507307 0.360078 0.044 Uiso 1 1 calc R U . . .
C134 C 0.5436(4) 0.4791(3) 0.3495(2) 0.0412(19) Uani 1 1 d . . . . .
H134 H 0.552005 0.465978 0.369069 0.049 Uiso 1 1 calc R U . . .
C135 C 0.4896(4) 0.4725(3) 0.3273(2) 0.047(2) Uani 1 1 d . . . . .
H135 H 0.461490 0.454885 0.331378 0.056 Uiso 1 1 calc R U . . .
C136 C 0.4756(4) 0.4917(3) 0.2986(2) 0.047(2) Uani 1 1 d . . . . .
H136 H 0.438511 0.486867 0.282931 0.056 Uiso 1 1 calc R U . . .
C141 C 0.4815(4) 0.5093(3) 0.2240(2) 0.045(2) Uani 1 1 d . . . . .
C142 C 0.4429(4) 0.5211(3) 0.1948(2) 0.054(2) Uani 1 1 d . . . . .
H142 H 0.427427 0.545383 0.192063 0.064 Uiso 1 1 calc R U . . .
C143 C 0.4284(5) 0.4957(4) 0.1700(2) 0.061(3) Uani 1 1 d . . . . .
H143 H 0.401363 0.502627 0.150283 0.074 Uiso 1 1 calc R U . . .
C144 C 0.4523(5) 0.4610(4) 0.1734(2) 0.064(3) Uani 1 1 d . . . . .
H144 H 0.442271 0.444521 0.155889 0.077 Uiso 1 1 calc R U . . .
C145 C 0.4918(4) 0.4491(3) 0.2025(2) 0.055(3) Uani 1 1 d . . . . .
H145 H 0.508186 0.424995 0.204921 0.066 Uiso 1 1 calc R U . . .
C146 C 0.5054(4) 0.4741(3) 0.2274(2) 0.045(2) Uani 1 1 d . . . . .
H146 H 0.531773 0.466999 0.247170 0.054 Uiso 1 1 calc R U . . .
P2 P 0.83292(9) 0.54428(5) 0.58723(4) 0.0291(4) Uani 1 1 d . . . . .
C211 C 0.7707(4) 0.5767(2) 0.58139(18) 0.0320(16) Uani 1 1 d . . . . .
C212 C 0.7171(4) 0.5679(2) 0.59077(19) 0.0371(17) Uani 1 1 d . . . . .
H212 H 0.715553 0.546506 0.603019 0.045 Uiso 1 1 calc R U . . .
C213 C 0.6662(4) 0.5907(2) 0.58197(19) 0.0373(18) Uani 1 1 d . . . . .
H213 H 0.629366 0.584691 0.587929 0.045 Uiso 1 1 calc R U . . .
C214 C 0.6687(4) 0.6221(2) 0.5646(2) 0.0402(19) Uani 1 1 d . . . . .
H214 H 0.633775 0.637653 0.558777 0.048 Uiso 1 1 calc R U . . .
C215 C 0.7221(4) 0.6309(2) 0.5557(2) 0.043(2) Uani 1 1 d . . . . .
H215 H 0.723772 0.652496 0.543803 0.052 Uiso 1 1 calc R U . . .
C216 C 0.7729(4) 0.6083(2) 0.5641(2) 0.0393(18) Uani 1 1 d . . . . .
H216 H 0.809465 0.614422 0.557979 0.047 Uiso 1 1 calc R U . . .
C221 C 0.9031(4) 0.5672(2) 0.5872(2) 0.0365(17) Uani 1 1 d . . . . .
C222 C 0.9178(4) 0.6001(2) 0.6041(2) 0.044(2) Uani 1 1 d . . . . .
H222 H 0.888242 0.612192 0.612861 0.053 Uiso 1 1 calc R U . . .
C223 C 0.9764(5) 0.6148(3) 0.6078(2) 0.051(2) Uani 1 1 d . . . . .
H223 H 0.987250 0.637144 0.618998 0.061 Uiso 1 1 calc R U . . .
C224 C 1.0191(4) 0.5965(2) 0.5951(2) 0.053(3) Uani 1 1 d . . . . .
H224 H 1.059479 0.606238 0.598355 0.064 Uiso 1 1 calc R U . . .
C225 C 1.0047(4) 0.5646(3) 0.5778(2) 0.044(2) Uani 1 1 d . . . . .
H225 H 1.034477 0.552903 0.568891 0.053 Uiso 1 1 calc R U . . .
C226 C 0.9458(4) 0.5497(2) 0.5735(2) 0.0364(17) Uani 1 1 d . . . . .
H226 H 0.934813 0.528015 0.561328 0.044 Uiso 1 1 calc R U . . .
C231 C 0.8463(4) 0.5202(2) 0.62480(18) 0.0318(16) Uani 1 1 d . . . . .
C232 C 0.9018(4) 0.5250(2) 0.64725(18) 0.0323(16) Uani 1 1 d . . . . .
H232 H 0.931676 0.541411 0.643086 0.039 Uiso 1 1 calc R U . . .
C233 C 0.9140(4) 0.5056(2) 0.67618(19) 0.0367(17) Uani 1 1 d . . . . .
H233 H 0.952505 0.508245 0.691275 0.044 Uiso 1 1 calc R U . . .
C234 C 0.8695(4) 0.4827(2) 0.6824(2) 0.043(2) Uani 1 1 d . . . . .
H234 H 0.876542 0.470545 0.702350 0.051 Uiso 1 1 calc R U . . .
C235 C 0.8142(5) 0.4774(2) 0.6596(2) 0.046(2) Uani 1 1 d . . . . .
H235 H 0.784285 0.461072 0.663919 0.055 Uiso 1 1 calc R U . . .
C236 C 0.8026(4) 0.4956(2) 0.6309(2) 0.0408(19) Uani 1 1 d . . . . .
H236 H 0.765166 0.491583 0.615326 0.049 Uiso 1 1 calc R U . . .
C241 C 0.8132(3) 0.5117(2) 0.55514(17) 0.0284(15) Uani 1 1 d . . . . .
C242 C 0.7736(4) 0.5221(2) 0.52667(19) 0.0347(17) Uani 1 1 d . . . . .
H242 H 0.757008 0.546122 0.524137 0.042 Uiso 1 1 calc R U . . .
C243 C 0.7581(4) 0.4969(2) 0.50154(19) 0.0369(17) Uani 1 1 d . . . . .
H243 H 0.730135 0.503645 0.482077 0.044 Uiso 1 1 calc R U . . .
C244 C 0.7835(4) 0.4623(2) 0.50513(19) 0.0350(17) Uani 1 1 d . . . . .
H244 H 0.773174 0.445226 0.488125 0.042 Uiso 1 1 calc R U . . .
C245 C 0.8244(4) 0.4524(2) 0.5338(2) 0.0384(18) Uani 1 1 d . . . . .
H245 H 0.842932 0.428914 0.536014 0.046 Uiso 1 1 calc R U . . .
C246 C 0.8379(3) 0.4768(2) 0.55900(18) 0.0298(15) Uani 1 1 d . . . . .
H246 H 0.864078 0.469612 0.578842 0.036 Uiso 1 1 calc R U . . .
P3 P 1.16582(9) 0.54431(5) 0.91981(5) 0.0311(4) Uani 1 1 d . . . . .
C311 C 1.1042(4) 0.5762(2) 0.91496(19) 0.0356(17) Uani 1 1 d . . . . .
C312 C 1.0508(4) 0.5666(2) 0.92411(19) 0.0375(18) Uani 1 1 d . . . . .
H312 H 1.049910 0.544893 0.936011 0.045 Uiso 1 1 calc R U . . .
C313 C 0.9992(4) 0.5888(3) 0.9158(2) 0.044(2) Uani 1 1 d . . . . .
H313 H 0.962813 0.582033 0.921820 0.053 Uiso 1 1 calc R U . . .
C314 C 1.0005(5) 0.6209(3) 0.8987(2) 0.055(3) Uani 1 1 d . . . . .
H314 H 0.965014 0.636094 0.893175 0.066 Uiso 1 1 calc R U . . .
C315 C 1.0534(6) 0.6307(3) 0.8899(3) 0.062(3) Uani 1 1 d . . . . .
H315 H 1.054484 0.652699 0.878399 0.074 Uiso 1 1 calc R U . . .
C316 C 1.1044(5) 0.6085(2) 0.8978(2) 0.047(2) Uani 1 1 d . . . . .
H316 H 1.140471 0.615325 0.891492 0.057 Uiso 1 1 calc R U . . .
C321 C 1.2362(4) 0.5673(2) 0.91864(19) 0.0380(18) Uani 1 1 d . . . . .
C322 C 1.2778(4) 0.5493(2) 0.90547(19) 0.0377(18) Uani 1 1 d . . . . .
H322 H 1.265935 0.527402 0.893716 0.045 Uiso 1 1 calc R U . . .
C323 C 1.3372(4) 0.5630(3) 0.9093(2) 0.047(2) Uani 1 1 d . . . . .
H323 H 1.365895 0.550626 0.900156 0.057 Uiso 1 1 calc R U . . .
C324 C 1.3537(5) 0.5946(3) 0.9266(2) 0.056(3) Uani 1 1 d . . . . .
H324 H 1.394643 0.603357 0.929984 0.068 Uiso 1 1 calc R U . . .
C325 C 1.3116(5) 0.6141(3) 0.9392(2) 0.058(3) Uani 1 1 d . . . . .
H325 H 1.322978 0.636612 0.949961 0.070 Uiso 1 1 calc R U . . .
C326 C 1.2531(5) 0.5999(2) 0.9355(2) 0.048(2) Uani 1 1 d . . . . .
H326 H 1.224287 0.612264 0.944532 0.058 Uiso 1 1 calc R U . . .
C331 C 1.1822(3) 0.5190(2) 0.95710(18) 0.0303(15) Uani 1 1 d . . . . .
C332 C 1.2368(4) 0.5250(2) 0.97976(19) 0.0361(17) Uani 1 1 d . . . . .
H332 H 1.264689 0.543211 0.976292 0.043 Uiso 1 1 calc R U . . .
C333 C 1.2510(4) 0.5045(3) 1.00747(19) 0.0403(19) Uani 1 1 d . . . . .
H333 H 1.288675 0.508498 1.022919 0.048 Uiso 1 1 calc R U . . .
C334 C 1.2108(4) 0.4786(2) 1.01254(19) 0.0396(19) Uani 1 1 d . . . . .
H334 H 1.220631 0.464653 1.031615 0.047 Uiso 1 1 calc R U . . .
C335 C 1.1563(4) 0.4725(2) 0.9903(2) 0.0412(19) Uani 1 1 d . . . . .
H335 H 1.128540 0.454483 0.994267 0.049 Uiso 1 1 calc R U . . .
C336 C 1.1414(4) 0.4922(2) 0.9623(2) 0.0374(18) Uani 1 1 d . . . . .
H336 H 1.104001 0.487640 0.946848 0.045 Uiso 1 1 calc R U . . .
C341 C 1.1448(3) 0.5123(2) 0.88751(18) 0.0305(15) Uani 1 1 d . . . . .
C342 C 1.1075(4) 0.5235(2) 0.8588(2) 0.0395(18) Uani 1 1 d . . . . .
H342 H 1.091380 0.547639 0.856431 0.047 Uiso 1 1 calc R U . . .
C343 C 1.0935(4) 0.4991(3) 0.8332(2) 0.044(2) Uani 1 1 d . . . . .
H343 H 1.067135 0.506443 0.813465 0.053 Uiso 1 1 calc R U . . .
C344 C 1.1179(4) 0.4644(2) 0.8366(2) 0.047(2) Uani 1 1 d . . . . .
H344 H 1.108087 0.447885 0.819201 0.057 Uiso 1 1 calc R U . . .
C345 C 1.1565(4) 0.4533(2) 0.8651(2) 0.0422(19) Uani 1 1 d . . . . .
H345 H 1.174092 0.429522 0.866981 0.051 Uiso 1 1 calc R U . . .
C346 C 1.1697(4) 0.4770(2) 0.89099(18) 0.0328(16) Uani 1 1 d . . . . .
H346 H 1.195257 0.469297 0.910824 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1784(2) 0.73513(11) 0.46204(15) 0.0626(14) Uani 0.5 1 d . . P H 1
Na1 Na 0.6431(3) 0.49313(16) 0.42913(14) 0.0312(12) Uani 0.5 1 d . . P . .
O01W O 0.6883(2) 0.98940(17) 0.40575(15) 0.0424(14) Uani 1 1 d . . . . .
O02W O 0.9728(3) 0.49289(16) 0.75740(14) 0.0412(13) Uani 1 1 d . . . . .
O03W O 0.7111(3) 0.76215(17) 0.51644(15) 0.0462(14) Uani 1 1 d . . . . .
O04W O 0.8755(3) 0.60204(16) 0.96637(15) 0.0452(14) Uani 1 1 d . . . . .
O05W O 0.9188(3) 1.01247(18) 0.99084(17) 0.0526(16) Uani 1 1 d . . . . .
O06W O 0.7727(3) 0.86331(19) 0.52025(16) 0.0529(16) Uani 1 1 d . . . . .
O07W O 0.6975(3) 0.7957(2) 0.67050(17) 0.0540(16) Uani 1 1 d . . . . .
O08W O 0.1163(3) 0.91538(19) 0.02551(17) 0.0539(16) Uani 1 1 d . . . . .
O09W O 0.6184(4) 0.8046(2) 0.41538(16) 0.066(2) Uani 1 1 d . . . . .
O10W O 0.5903(4) 0.71848(19) 0.54953(19) 0.065(2) Uani 1 1 d . . . . .
O17W O 0.5243(4) 0.7538(2) 0.40335(17) 0.070(2) Uani 1 1 d . . . . .
O18W O 0.7072(3) 0.6969(3) 0.84668(17) 0.075(3) Uani 1 1 d . . . . .
O19W O 0.3433(4) 0.8632(2) 0.1344(2) 0.076(2) Uani 1 1 d . . . . .
O20W O 0.7282(5) 0.8923(2) 0.4606(2) 0.087(3) Uani 1 1 d . . . . .
O27W O 0.8513(5) 0.8703(2) 0.6700(2) 0.081(3) Uani 1 1 d . . . . .
O28W O 0.0395(4) 0.6920(3) 0.5047(2) 0.078(2) Uani 1 1 d D . . . .
O29W O 0.2967(5) 0.6142(3) 0.5486(2) 0.090(3) Uani 1 1 d D . . . .
O30W O 0.1878(5) 0.8661(3) 0.0018(2) 0.092(3) Uani 1 1 d . . . . .
O39W O 0.2445(4) 0.8013(3) 0.4707(2) 0.094(3) Uani 1 1 d . . . . .
O40W O 0.6252(5) 0.6214(3) 0.8850(3) 0.102(3) Uani 1 1 d D U . . .
O48W O 0.7463(5) 0.9912(3) 0.6805(3) 0.089(3) Uani 1 1 d D U . . .
O49W O 0.4774(6) 0.6826(3) 0.5283(2) 0.106(4) Uani 1 1 d D . . . .
O50W O 0.5222(6) 0.8717(3) 0.3361(3) 0.104(3) Uani 1 1 d . . . . .
O57W O 0.9591(6) 0.8853(3) 0.7142(3) 0.108(4) Uani 1 1 d . . . . .
O58W O 0.9360(5) 0.7239(3) 0.8853(3) 0.103(3) Uani 1 1 d D U . . .
O59W O 0.4558(5) 0.9263(3) 0.3580(3) 0.107(3) Uani 1 1 d D . . . .
O60W O 0.3678(5) 0.7985(3) 0.3388(3) 0.102(3) Uani 1 1 d . U . . .
O67W O 0.4626(5) 0.6285(3) 0.6711(3) 0.075(3) Uiso 0.75 1 d . . P I 1
O68W O 0.5447(7) 0.6279(4) 0.6310(4) 0.057(3) Uiso 0.5 1 d . . P J 1
O69W O 0.2337(17) 0.6347(10) 0.2869(9) 0.077(9) Uiso 0.25 1 d . . P K 1
O67' O 0.4462(16) 0.6052(10) 0.6704(8) 0.071(8) Uiso 0.25 1 d . . P L 2
O68' O 0.5390(8) 0.6085(5) 0.6343(4) 0.068(4) Uiso 0.5 1 d . . P M 2
O69' O 0.2154(6) 0.6173(4) 0.2987(3) 0.084(3) Uiso 0.75 1 d . . P N 2
O70W O 0.1015(6) 0.7304(5) 0.2280(3) 0.143(6) Uani 1 1 d . . . . .
O71W O 0.9499(8) 0.6939(5) 1.0306(4) 0.074(4) Uiso 0.5 1 d . . P O 1
O72W O 0.410(2) 0.9937(7) 0.3522(11) 0.21(2) Uiso 0.5 1 d D . P P 1
O73W O 0.9277(7) 0.7829(4) 0.7393(3) 0.056(3) Uiso 0.5 1 d . . P Q 1
O74W O 0.0347(6) 0.6837(4) 0.1875(3) 0.078(3) Uiso 0.6667 1 d D . P R 1
O71' O 0.9531(7) 0.6743(4) 1.0210(4) 0.060(4) Uiso 0.5 1 d . . P S 2
O72' O 0.4033(9) 0.9907(5) 0.3377(5) 0.069(4) Uiso 0.5 1 d . . P T 2
O73' O 0.8941(10) 0.7674(5) 0.7359(5) 0.085(5) Uiso 0.5 1 d . . P U 2
O74' O -0.0186(12) 0.6889(7) 0.2072(6) 0.072(6) Uiso 0.3333 1 d . . P V 2
O75W O 0.027(2) 0.6153(8) 0.1640(11) 0.24(2) Uiso 0.5 1 d D . P . .
O76W O 0.8149(7) 0.6658(4) 0.8413(4) 0.140(5) Uani 1 1 d . . . . .
O77W O 0.4676(14) 0.7197(9) 0.6602(7) 0.087(8) Uiso 0.3333 1 d . . P W 1
O78W O 0.2857(7) 0.6929(4) 0.4760(4) 0.086(4) Uiso 0.6667 1 d D . P X 1
O79W O 0.619(8) 0.5749(12) 0.8344(5) 0.36(2) Uani 0.20(3) 1 d D U P Y 1
O80W O 0.1426(9) 0.7307(7) 0.5211(6) 0.116(8) Uiso 0.5 1 d D . P Z 1
O81W O 0.3164(9) 0.7328(5) 0.2077(5) 0.114(6) Uiso 0.6667 1 d . . P A 1
O77' O 0.5052(7) 0.7394(4) 0.6434(4) 0.091(4) Uiso 0.6667 1 d . . P B 2
O78' O 0.2409(15) 0.7007(9) 0.4548(8) 0.096(9) Uiso 0.3333 1 d . . P C 2
O79' O 0.669(2) 0.6161(14) 0.8348(7) 0.36(2) Uani 0.80(3) 1 d D . P Y 2
O80' O 0.1621(8) 0.7026(5) 0.5187(4) 0.068(4) Uiso 0.5 1 d . . P D 2
O81' O 0.2842(17) 0.7162(14) 0.2193(14) 0.18(2) Uiso 0.3333 1 d D . P E 2
O82W O 0.1770(9) 0.6800(4) 0.1973(5) 0.193(7) Uani 1 1 d D U . . .
O83W O 0.1335(7) 0.6016(4) 0.3382(4) 0.092(4) Uiso 0.6667 1 d . . P F 1
O84W O 0.4629(16) 0.8037(9) 0.1931(8) 0.152(11) Uiso 0.5 1 d . . P G 1
O85W O 1.1102(11) 0.7412(6) 0.9103(6) 0.103(7) Uiso 0.5 1 d . . P H 1
O83' O 0.0842(10) 0.5927(6) 0.3453(5) 0.054(5) Uiso 0.3333 1 d . . P I 2
O84' O 0.4382(11) 0.7970(7) 0.1716(6) 0.100(6) Uiso 0.5 1 d . . P J 2
O85' O 1.0468(8) 0.7522(7) 0.9074(6) 0.123(8) Uiso 0.5 1 d D . P K 2
O86W O 0.5363(13) 0.7102(8) 0.6204(7) 0.128(9) Uiso 0.5 1 d . . P L 1
O87W O 0.2473(10) 0.7303(6) 0.2511(5) 0.124(6) Uiso 0.6667 1 d . . P M 1
O88W O 0.0144(10) 0.6080(6) 0.3069(5) 0.100(6) Uiso 0.5 1 d . . P N 1
O89W O -0.006(5) 0.708(3) 0.246(2) 0.15(3) Uiso 0.1667 1 d . . P O 1
O86' O 0.5628(14) 0.6899(8) 0.6113(7) 0.131(9) Uiso 0.5 1 d . . P P 2
O87' O 0.2449(12) 0.6907(8) 0.2575(5) 0.085(8) Uiso 0.3333 1 d D . P Q 2
O88' O 0.7870(9) 0.9226(4) 0.6915(5) 0.090(5) Uiso 0.5 1 d D . P R 2
O89' O 0.0598(9) 0.6047(6) 0.2794(5) 0.091(5) Uiso 0.5 1 d . . P S 2
O90' O 0.0229(9) 0.6637(5) 0.2602(4) 0.046(4) Uiso 0.3333 1 d . . P T 2
O90W O 0.3581(9) 0.6324(6) 0.4899(7) 0.156(11) Uiso 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O21A 2.381(6) . ?
Gd1 O16W 2.382(6) . ?
Gd1 O51B 2.386(5) . ?
Gd1 O14W 2.390(6) . ?
Gd1 O13W 2.408(5) . ?
Gd1 O12W 2.416(6) . ?
Gd1 O11W 2.437(6) . ?
Gd1 O15W 2.460(6) . ?
O11W H11Y 0.850(5) . ?
O11W H11Z 0.850(5) . ?
O12W H12Y 0.850(5) . ?
O12W H12Z 0.850(5) . ?
O13W H13Y 0.849(5) . ?
O13W H13Z 0.849(5) . ?
O14W H14Y 0.849(5) . ?
O14W H14Z 0.850(5) . ?
O15W H15Y 0.850(5) . ?
O15W H15Z 0.850(5) . ?
O16W H16Y 0.850(5) . ?
O16W H16Z 0.850(5) . ?
Gd2 O51C 2.357(5) . ?
Gd2 O26W 2.363(6) . ?
Gd2 O23W 2.391(5) . ?
Gd2 O22W 2.392(7) . ?
Gd2 O21W 2.417(6) . ?
Gd2 O21B 2.420(5) . ?
Gd2 O24W 2.422(6) . ?
Gd2 O25W 2.478(6) . ?
O21W H21Y 0.850(5) . ?
O21W H21Z 0.850(5) . ?
O22W H22Y 0.850(5) . ?
O22W H22Z 0.850(5) . ?
O23W H23Y 0.849(5) . ?
O23W H23Z 0.850(5) . ?
O24W H24Y 0.849(5) . ?
O24W H24Z 0.850(5) . ?
O25W H25Y 0.850(5) . ?
O25W H25Z 0.850(5) . ?
O26W H26Y 0.850(5) . ?
O26W H26Z 0.850(5) . ?
Gd3 O38W 2.328(8) . ?
Gd3 O31W 2.363(6) . ?
Gd3 O36W 2.371(6) . ?
Gd3 O33W 2.374(6) . ?
Gd3 O35W 2.416(7) . ?
Gd3 O34W 2.427(8) . ?
Gd3 O37W 2.433(6) . ?
Gd3 O32W 2.456(6) . ?
O31W H31Y 0.850(5) . ?
O31W H31Z 0.851(5) . ?
O32W H32Y 0.851(5) . ?
O32W H32Z 0.850(5) . ?
O33W H33Y 0.851(5) . ?
O33W H33Z 0.850(5) . ?
O34W H34Y 0.850(5) . ?
O34W H34Z 0.850(5) . ?
O35W H35Y 0.850(5) . ?
O35W H35Z 0.850(5) . ?
O36W H36Y 0.850(5) . ?
O36W H36Z 0.850(5) . ?
O37W H37Y 0.851(5) . ?
O37W H37Z 0.851(5) . ?
O38W H38Y 0.850(5) . ?
O38W H38Z 0.850(5) . ?
Gd4 O42W 2.284(4) . ?
Gd4 O46W 2.362(5) . ?
Gd4 O44W 2.366(5) . ?
Gd4 O11A 2.371(12) . ?
Gd4 O47W 2.371(5) . ?
Gd4 O41W 2.375(5) . ?
Gd4 O45W 2.375(5) . ?
Gd4 O43W 2.379(5) . ?
O41W H41Y 0.851(5) . ?
O41W H41Z 0.851(5) . ?
O42W H42Y 0.850(5) . ?
O42W H42Z 0.850(5) . ?
O43W H43Y 0.851(5) . ?
O43W H43Z 0.852(5) . ?
O44W H44Y 0.850(5) . ?
O44W H44Z 0.851(5) . ?
O45W H45Y 0.850(5) . ?
O45W H45Z 0.850(5) . ?
O46W H46Y 0.850(5) . ?
O46W H46Z 0.851(5) . ?
O47W H47Y 0.849(6) . ?
O47W H47Z 0.850(5) . ?
Gd5 O56W 2.10(3) . ?
Gd5 O41B 2.302(8) . ?
Gd5 O51W 2.348(12) . ?
Gd5 O55W 2.377(15) . ?
Gd5 O52W 2.436(9) . ?
Gd5 O62A 2.448(9) 4_576 ?
Gd5 O53W 2.458(13) . ?
Gd5 O54W 2.488(14) . ?
Gd6 O62W 2.03(4) . ?
Gd6 O63W 2.28(3) . ?
Gd6 O66W 2.30(3) . ?
Gd6 O65W 2.36(3) . ?
Gd6 O64W 2.37(3) . ?
Gd6 O61W 2.44(2) . ?
Gd6 O41B 2.794(8) . ?
O1A C11A 1.373(12) . ?
O1A H1AA 0.8400 . ?
C10A C16A 1.528(11) . ?
C10A C42A 1.535(12) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.383(13) . ?
C11A C16A 1.408(12) . ?
C12A C13A 1.372(16) . ?
C12A C20A 1.533(13) . ?
C13A C14A 1.376(13) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.399(12) . ?
C14A S1A 1.751(10) . ?
C15A C16A 1.381(13) . ?
C15A H15A 0.9500 . ?
S1A O13A 1.380(12) . ?
S1A O12A 1.450(9) . ?
S1A O11A 1.453(9) . ?
O2A C21A 1.381(13) . ?
O2A H2AA 0.8400 . ?
C20A C26A 1.553(12) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C26A 1.374(15) . ?
C21A C22A 1.421(12) . ?
C22A C23A 1.378(13) . ?
C22A C30A 1.524(12) . ?
C23A C24A 1.404(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.385(13) . ?
C24A S2A 1.759(11) . ?
C25A C26A 1.392(15) . ?
C25A H25A 0.9500 . ?
S2A O23A 1.445(7) . ?
S2A O22A 1.452(8) . ?
S2A O21A 1.462(6) . ?
O3A C31A 1.360(10) . ?
O3A H3AA 0.8400 . ?
C30A C36A 1.520(11) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.392(12) . ?
C31A C36A 1.413(11) . ?
C32A C33A 1.400(12) . ?
C32A C40A 1.516(11) . ?
C33A C34A 1.387(11) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.369(12) . ?
C34A S3A 1.773(8) . ?
C35A C36A 1.396(12) . ?
C35A H35A 0.9500 . ?
S3A O31A 1.445(7) . ?
S3A O32A 1.449(6) . ?
S3A O33A 1.460(6) . ?
O32A Na1 2.861(8) 2_655 ?
O4A C41A 1.367(10) . ?
O4A H4AA 0.8400 . ?
C40A C46A 1.515(14) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C46A 1.405(12) . ?
C41A C42A 1.419(13) . ?
C42A C43A 1.387(13) . ?
C43A C44A 1.373(13) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.385(14) . ?
C44A S4A 1.760(10) . ?
C45A C46A 1.392(13) . ?
C45A H45A 0.9500 . ?
S4A O41A 1.444(8) . ?
S4A O43A 1.452(7) . ?
S4A O42A 1.457(8) . ?
O5A C51A 1.370(10) . ?
O5A H5AA 0.8400 . ?
C50A C56A 1.509(11) . ?
C50A C82A 1.514(10) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.382(12) . ?
C51A C56A 1.407(11) . ?
C52A C53A 1.395(13) . ?
C52A C60A 1.531(12) . ?
C53A C54A 1.382(12) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.391(11) . ?
C54A S5A 1.778(7) . ?
C55A C56A 1.389(11) . ?
C55A H55A 0.9500 . ?
S5A O55A 1.445(7) . ?
S5A O54A 1.449(7) . ?
S5A O56A 1.457(8) . ?
S5A O51A 1.459(7) . ?
S5A O53A 1.460(7) . ?
S5A O52A 1.467(7) . ?
O6A C61A 1.342(12) . ?
O6A H6AA 0.8400 . ?
C60A C66A 1.511(16) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C66A 1.426(12) . ?
C61A C62A 1.430(14) . ?
C62A C63A 1.367(14) . ?
C62A C70A 1.520(11) . ?
C63A C64A 1.429(15) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.383(17) . ?
C64A S6A 1.727(8) . ?
C65A C66A 1.335(16) . ?
C65A H65A 0.9500 . ?
S6A O61A 1.371(7) . ?
S6A O64A 1.418(8) . ?
S6A O62A 1.455(7) . ?
S6A O63A 1.464(8) . ?
S6A O65A 1.475(9) . ?
S6A O66A 1.482(8) . ?
O7A C71A 1.345(9) . ?
O7A H7AA 0.8400 . ?
C70A C76A 1.526(11) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C71A C72A 1.394(10) . ?
C71A C76A 1.413(11) . ?
C72A C73A 1.387(11) . ?
C72A C80A 1.518(10) . ?
C73A C74A 1.401(11) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.397(12) . ?
C74A S7A 1.765(7) . ?
C75A C76A 1.368(12) . ?
C75A H75A 0.9500 . ?
S7A O74A 1.419(7) . ?
S7A O72A 1.419(8) . ?
S7A O76A 1.469(7) . ?
S7A O73A 1.484(7) . ?
S7A O71A 1.509(8) . ?
S7A O75A 1.515(8) . ?
O8A C81A 1.377(8) . ?
O8A H8AA 0.8400 . ?
C80A C86A 1.520(10) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C81A C82A 1.399(10) . ?
C81A C86A 1.406(10) . ?
C82A C83A 1.391(10) . ?
C83A C84A 1.390(10) . ?
C83A H83A 0.9500 . ?
C84A C85A 1.390(10) . ?
C84A S8A 1.771(7) . ?
C85A C86A 1.390(10) . ?
C85A H85A 0.9500 . ?
S8A O81A 1.456(6) . ?
S8A O82A 1.462(6) . ?
S8A O83A 1.465(6) . ?
C1A C6A 1.363(14) . ?
C1A C2A 1.401(13) . ?
C1A C01A 1.517(13) . ?
C2A C3A 1.373(12) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.381(15) . ?
C3A C91A 1.496(14) . ?
C4A C5A 1.381(16) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.385(15) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C01A N01A 1.468(11) . ?
C01A H01A 0.9900 . ?
C01A H01B 0.9900 . ?
N01A C02A 1.307(14) . ?
N01A C04A 1.378(12) . ?
C02A N02A 1.343(12) . ?
C02A H02A 0.9500 . ?
N02A C03A 1.361(17) . ?
N02A C05A 1.466(17) . ?
C03A C04A 1.325(17) . ?
C03A H03A 0.9500 . ?
C04A H04A 0.9500 . ?
C05A H05A 0.9800 . ?
C05A H05B 0.9800 . ?
C05A H05C 0.9800 . ?
C91A N91A 1.473(12) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
N91A C92A 1.308(14) . ?
N91A C94A 1.358(14) . ?
C92A N92A 1.341(15) . ?
C92A H92A 0.9500 . ?
N92A C93A 1.300(15) . ?
N92A C95A 1.478(15) . ?
C93A C94A 1.287(16) . ?
C93A H93A 0.9500 . ?
C94A H94A 0.9500 . ?
C95A H95A 0.9800 . ?
C95A H95B 0.9800 . ?
C95A H95C 0.9800 . ?
O1B C11B 1.383(10) . ?
O1B H1BA 0.8400 . ?
C10B C42B 1.497(13) . ?
C10B C16B 1.532(12) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C16B 1.383(13) . ?
C11B C12B 1.401(13) . ?
C12B C13B 1.388(11) . ?
C12B C20B 1.510(12) . ?
C13B C14B 1.387(12) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.370(11) . ?
C14B S1B 1.754(8) . ?
C15B C16B 1.409(11) . ?
C15B H15B 0.9500 . ?
S1B O13B 1.439(9) . ?
S1B O11B 1.442(7) . ?
S1B O12B 1.449(9) . ?
O2B C21B 1.376(10) . ?
O2B H2BA 0.8400 . ?
C20B C26B 1.523(12) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C26B 1.392(13) . ?
C21B C22B 1.405(13) . ?
C22B C23B 1.398(12) . ?
C22B C30B 1.517(12) . ?
C23B C24B 1.368(12) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.398(12) . ?
C24B S2B 1.778(8) . ?
C25B C26B 1.393(12) . ?
C25B H25B 0.9500 . ?
S2B O23B 1.449(7) . ?
S2B O22B 1.452(6) . ?
S2B O21B 1.465(6) . ?
O3B C31B 1.355(12) . ?
O3B H3BA 0.8400 . ?
C30B C36B 1.528(16) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.391(17) . ?
C31B C36B 1.410(13) . ?
C32B C33B 1.396(14) . ?
C32B C40B 1.524(12) . ?
C33B C34B 1.411(13) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.384(16) . ?
C34B S3B 1.778(8) . ?
C35B C36B 1.383(15) . ?
C35B H35B 0.9500 . ?
S3B O34B 1.434(8) . ?
S3B O33B 1.435(8) . ?
S3B O32B 1.462(8) . ?
S3B O31B 1.466(8) . ?
S3B O35B 1.468(7) . ?
S3B O36B 1.493(7) . ?
O4B C41B 1.333(13) . ?
O4B H4BA 0.8400 . ?
C40B C46B 1.524(12) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C46B 1.412(13) . ?
C41B C42B 1.420(12) . ?
C42B C43B 1.396(15) . ?
C43B C44B 1.373(13) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.417(13) . ?
C44B S4B 1.736(11) . ?
C45B C46B 1.383(16) . ?
C45B H45B 0.9500 . ?
S4B O42B 1.442(8) . ?
S4B O43B 1.459(6) . ?
S4B O41B 1.462(7) . ?
O5B C51B 1.376(10) . ?
O5B H5BA 0.8400 . ?
C50B C56B 1.510(10) . ?
C50B C82B 1.519(10) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.381(11) . ?
C51B C56B 1.403(11) . ?
C52B C53B 1.403(12) . ?
C52B C60B 1.526(11) . ?
C53B C54B 1.354(12) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.414(11) . ?
C54B S5B 1.767(9) . ?
C55B C56B 1.396(12) . ?
C55B H55B 0.9500 . ?
S5B O53B 1.444(7) . ?
S5B O52B 1.453(7) . ?
S5B O51B 1.472(6) . ?
O6B C61B 1.366(9) . ?
O6B Na1 2.645(8) . ?
O6B H6BA 0.8400 . ?
C60B C66B 1.536(11) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.396(11) . ?
C61B C66B 1.411(10) . ?
C62B C63B 1.385(11) . ?
C62B C70B 1.529(10) . ?
C63B C64B 1.390(11) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.394(11) . ?
C64B S6B 1.763(8) . ?
C65B C66B 1.370(11) . ?
C65B H65B 0.9500 . ?
S6B O62B 1.446(6) . ?
S6B O63B 1.454(7) . ?
S6B O61B 1.461(6) . ?
O7B C71B 1.360(9) . ?
O7B H7BA 0.8400 . ?
C70B C76B 1.520(10) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C71B C76B 1.400(11) . ?
C71B C72B 1.412(10) . ?
C72B C73B 1.389(11) . ?
C72B C80B 1.528(10) . ?
C73B C74B 1.397(11) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.404(11) . ?
C74B S7B 1.760(7) . ?
C75B C76B 1.382(11) . ?
C75B H75B 0.9500 . ?
S7B O71B 1.422(6) . ?
S7B O73B 1.424(6) . ?
S7B O72B 1.489(6) . ?
O71B Na1 2.769(9) 3_666 ?
O8B C81B 1.366(10) . ?
O8B H8BA 0.8400 . ?
C80B C86B 1.503(11) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C81B C86B 1.410(11) . ?
C81B C82B 1.414(12) . ?
C82B C83B 1.384(12) . ?
C83B C84B 1.393(11) . ?
C83B H83B 0.9500 . ?
C84B C85B 1.385(12) . ?
C84B S8B 1.769(8) . ?
C85B C86B 1.381(12) . ?
C85B H85B 0.9500 . ?
S8B O81B 1.444(7) . ?
S8B O83B 1.463(8) . ?
S8B O82B 1.464(7) . ?
C1B C2B 1.399(13) . ?
C1B C6B 1.399(13) . ?
C1B C01B 1.526(13) . ?
C2B C3B 1.384(13) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.403(15) . ?
C3B C91B 1.501(14) . ?
C4B C5B 1.388(16) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.361(14) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C01B N01B 1.450(11) . ?
C01B H01C 0.9900 . ?
C01B H01D 0.9900 . ?
N01B C02B 1.322(11) . ?
N01B C04B 1.376(11) . ?
C02B N02B 1.334(11) . ?
C02B H02B 0.9500 . ?
N02B C03B 1.368(11) . ?
N02B C05B 1.465(11) . ?
C03B C04B 1.345(13) . ?
C03B H03B 0.9500 . ?
C04B H04B 0.9500 . ?
C05B H05D 0.9800 . ?
C05B H05E 0.9800 . ?
C05B H05F 0.9800 . ?
C91B N91B 1.487(13) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
N91B C92B 1.305(12) . ?
N91B C94B 1.352(14) . ?
C92B N92B 1.326(12) . ?
C92B H92B 0.9500 . ?
N92B C93B 1.352(13) . ?
N92B C95B 1.461(12) . ?
C93B C94B 1.323(16) . ?
C93B H93B 0.9500 . ?
C94B H94B 0.9500 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
O1C C11C 1.364(10) . ?
O1C H1CA 0.8400 . ?
C10C C16C 1.518(11) . ?
C10C C42C 1.525(11) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.371(13) . ?
C11C C16C 1.384(11) . ?
C12C C13C 1.391(13) . ?
C12C C20C 1.526(11) . ?
C13C C14C 1.406(10) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.377(12) . ?
C14C S1C 1.770(8) . ?
C15C C16C 1.396(11) . ?
C15C H15C 0.9500 . ?
S1C O13C 1.443(7) . ?
S1C O12C 1.463(8) . ?
S1C O11C 1.465(6) . ?
O2C C21C 1.350(12) . ?
O2C H2CA 0.8400 . ?
C20C C26C 1.526(12) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C26C 1.401(15) . ?
C21C C22C 1.405(13) . ?
C22C C23C 1.378(16) . ?
C22C C30C 1.517(15) . ?
C23C C24C 1.361(17) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.405(14) . ?
C24C S2C 1.764(12) . ?
C25C C26C 1.390(14) . ?
C25C H25C 0.9500 . ?
S2C O22C 1.454(8) . ?
S2C O21C 1.461(8) . ?
S2C O23C 1.473(9) . ?
O3C C31C 1.373(10) . ?
O3C H3CA 0.8400 . ?
C30C C36C 1.512(15) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
C31C C36C 1.394(13) . ?
C31C C32C 1.402(14) . ?
C32C C33C 1.391(12) . ?
C32C C40C 1.511(12) . ?
C33C C34C 1.389(13) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.380(15) . ?
C34C S3C 1.766(7) . ?
C35C C36C 1.390(14) . ?
C35C H35C 0.9500 . ?
S3C O33C 1.433(8) . ?
S3C O35C 1.442(8) . ?
S3C O34C 1.443(8) . ?
S3C O32C 1.476(7) . ?
S3C O31C 1.509(8) . ?
S3C O36C 1.519(8) . ?
O4C C41C 1.362(9) . ?
O4C H4CA 0.8400 . ?
C40C C46C 1.526(10) . ?
C40C H40E 0.9900 . ?
C40C H40F 0.9900 . ?
C41C C42C 1.404(10) . ?
C41C C46C 1.406(11) . ?
C42C C43C 1.373(11) . ?
C43C C44C 1.409(11) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.395(10) . ?
C44C S4C 1.764(7) . ?
C45C C46C 1.396(11) . ?
C45C H45C 0.9500 . ?
S4C O42C 1.449(6) . ?
S4C O43C 1.469(6) . ?
S4C O41C 1.476(5) . ?
O5C C51C 1.374(9) . ?
O5C H5CA 0.8400 . ?
C50C C56C 1.518(10) . ?
C50C C82C 1.538(10) . ?
C50C H50E 0.9900 . ?
C50C H50F 0.9900 . ?
C51C C56C 1.382(11) . ?
C51C C52C 1.407(11) . ?
C52C C53C 1.402(11) . ?
C52C C60C 1.513(11) . ?
C53C C54C 1.391(12) . ?
C53C H53C 0.9500 . ?
C54C C55C 1.385(11) . ?
C54C S5C 1.763(8) . ?
C55C C56C 1.395(11) . ?
C55C H55C 0.9500 . ?
S5C O53C 1.449(6) . ?
S5C O52C 1.468(6) . ?
S5C O51C 1.471(6) . ?
O6C C61C 1.372(9) . ?
O6C H6CA 0.8400 . ?
C60C C66C 1.522(11) . ?
C60C H60E 0.9900 . ?
C60C H60F 0.9900 . ?
C61C C66C 1.396(11) . ?
C61C C62C 1.410(11) . ?
C62C C63C 1.381(11) . ?
C62C C70C 1.520(10) . ?
C63C C64C 1.388(11) . ?
C63C H63C 0.9500 . ?
C64C C65C 1.369(12) . ?
C64C S6C 1.770(7) . ?
C65C C66C 1.394(11) . ?
C65C H65C 0.9500 . ?
S6C O64C 1.432(8) . ?
S6C O62C 1.442(7) . ?
S6C O63C 1.449(7) . ?
S6C O66C 1.458(7) . ?
S6C O65C 1.469(7) . ?
S6C O61C 1.479(7) . ?
O7C C71C 1.348(9) . ?
O7C H7CA 0.8400 . ?
C70C C76C 1.501(10) . ?
C70C H70E 0.9900 . ?
C70C H70F 0.9900 . ?
C71C C72C 1.409(10) . ?
C71C C76C 1.411(11) . ?
C72C C73C 1.398(10) . ?
C72C C80C 1.510(10) . ?
C73C C74C 1.400(11) . ?
C73C H73C 0.9500 . ?
C74C C75C 1.401(11) . ?
C74C S7C 1.757(7) . ?
C75C C76C 1.389(10) . ?
C75C H75C 0.9500 . ?
S7C O71C 1.453(5) . ?
S7C O73C 1.459(6) . ?
S7C O72C 1.464(6) . ?
O8C C81C 1.378(8) . ?
O8C H8CA 0.8400 . ?
C80C C86C 1.538(10) . ?
C80C H80E 0.9900 . ?
C80C H80F 0.9900 . ?
C81C C86C 1.390(10) . ?
C81C C82C 1.394(11) . ?
C82C C83C 1.394(10) . ?
C83C C84C 1.384(10) . ?
C83C H83C 0.9500 . ?
C84C C85C 1.402(11) . ?
C84C S8C 1.771(7) . ?
C85C C86C 1.398(10) . ?
C85C H85C 0.9500 . ?
S8C O82C 1.456(7) . ?
S8C O83C 1.460(6) . ?
S8C O81C 1.468(6) . ?
C1C C6C 1.387(13) . ?
C1C C2C 1.395(13) . ?
C1C C01C 1.500(13) . ?
C2C C3C 1.405(13) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.392(13) . ?
C3C C91C 1.493(13) . ?
C4C C5C 1.414(15) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.375(14) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C01C N01C 1.470(10) . ?
C01C H01E 0.9900 . ?
C01C H01F 0.9900 . ?
N01C C02C 1.327(12) . ?
N01C C04C 1.375(10) . ?
C02C N02C 1.324(11) . ?
C02C H02C 0.9500 . ?
N02C C03C 1.366(11) . ?
N02C C05C 1.472(11) . ?
C03C C04C 1.363(12) . ?
C03C H03C 0.9500 . ?
C04C H04C 0.9500 . ?
C05C H05G 0.9800 . ?
C05C H05H 0.9800 . ?
C05C H05I 0.9800 . ?
C91C N91C 1.493(11) . ?
C91C H91E 0.9900 . ?
C91C H91F 0.9900 . ?
N91C C92C 1.299(12) . ?
N91C C94C 1.361(15) . ?
C92C N92C 1.321(12) . ?
C92C H92C 0.9500 . ?
N92C C93C 1.314(16) . ?
N92C C95C 1.468(13) . ?
C93C C94C 1.331(18) . ?
C93C H93C 0.9500 . ?
C94C H94C 0.9500 . ?
C95C H95G 0.9800 . ?
C95C H95H 0.9800 . ?
C95C H95I 0.9800 . ?
P1 C141 1.789(10) . ?
P1 C121 1.791(9) . ?
P1 C111 1.792(9) . ?
P1 C131 1.807(9) . ?
C111 C112 1.392(13) . ?
C111 C116 1.396(15) . ?
C112 C113 1.389(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.371(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.419(14) . ?
C114 H114 0.9500 . ?
C115 C116 1.383(14) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.388(12) . ?
C121 C122 1.405(13) . ?
C122 C123 1.380(14) . ?
C122 H122 0.9500 . ?
C123 C124 1.395(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.391(13) . ?
C124 H124 0.9500 . ?
C125 C126 1.394(11) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.399(12) . ?
C131 C136 1.406(13) . ?
C132 C133 1.415(12) . ?
C132 H132 0.9500 . ?
C133 C134 1.358(12) . ?
C133 H133 0.9500 . ?
C134 C135 1.369(13) . ?
C134 H134 0.9500 . ?
C135 C136 1.393(13) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.388(14) . ?
C141 C142 1.411(13) . ?
C142 C143 1.396(16) . ?
C142 H142 0.9500 . ?
C143 C144 1.372(18) . ?
C143 H143 0.9500 . ?
C144 C145 1.417(15) . ?
C144 H144 0.9500 . ?
C145 C146 1.389(14) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
P2 C221 1.782(8) . ?
P2 C211 1.800(8) . ?
P2 C241 1.801(8) . ?
P2 C231 1.810(8) . ?
C211 C216 1.383(11) . ?
C211 C212 1.401(12) . ?
C212 C213 1.389(12) . ?
C212 H212 0.9500 . ?
C213 C214 1.381(12) . ?
C213 H213 0.9500 . ?
C214 C215 1.385(13) . ?
C214 H214 0.9500 . ?
C215 C216 1.381(12) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.403(12) . ?
C221 C222 1.406(12) . ?
C222 C223 1.392(13) . ?
C222 H222 0.9500 . ?
C223 C224 1.391(15) . ?
C223 H223 0.9500 . ?
C224 C225 1.380(14) . ?
C224 H224 0.9500 . ?
C225 C226 1.398(11) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.387(11) . ?
C231 C236 1.402(11) . ?
C232 C233 1.407(11) . ?
C232 H232 0.9500 . ?
C233 C234 1.380(12) . ?
C233 H233 0.9500 . ?
C234 C235 1.393(13) . ?
C234 H234 0.9500 . ?
C235 C236 1.380(12) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.383(11) . ?
C241 C246 1.384(11) . ?
C242 C243 1.403(12) . ?
C242 H242 0.9500 . ?
C243 C244 1.379(12) . ?
C243 H243 0.9500 . ?
C244 C245 1.396(12) . ?
C244 H244 0.9500 . ?
C245 C246 1.383(11) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
P3 C311 1.779(8) . ?
P3 C341 1.796(8) . ?
P3 C321 1.802(8) . ?
P3 C331 1.819(7) . ?
C311 C312 1.397(12) . ?
C311 C316 1.397(12) . ?
C312 C313 1.385(12) . ?
C312 H312 0.9500 . ?
C313 C314 1.393(15) . ?
C313 H313 0.9500 . ?
C314 C315 1.382(17) . ?
C314 H314 0.9500 . ?
C315 C316 1.374(14) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.377(13) . ?
C321 C326 1.399(12) . ?
C322 C323 1.393(12) . ?
C322 H322 0.9500 . ?
C323 C324 1.376(14) . ?
C323 H323 0.9500 . ?
C324 C325 1.397(16) . ?
C324 H324 0.9500 . ?
C325 C326 1.384(14) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.383(11) . ?
C331 C336 1.398(11) . ?
C332 C333 1.384(12) . ?
C332 H332 0.9500 . ?
C333 C334 1.362(12) . ?
C333 H333 0.9500 . ?
C334 C335 1.374(12) . ?
C334 H334 0.9500 . ?
C335 C336 1.379(11) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C342 1.378(11) . ?
C341 C346 1.398(11) . ?
C342 C343 1.398(12) . ?
C342 H342 0.9500 . ?
C343 C344 1.373(13) . ?
C343 H343 0.9500 . ?
C344 C345 1.381(13) . ?
C344 H344 0.9500 . ?
C345 C346 1.390(12) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
O73W O89W 1.49(10) 4_676 ?
O77W O84W 1.69(4) 4_576 ?

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
O21A Gd1 O16W 79.4(2) . . ?
O21A Gd1 O51B 110.8(2) . . ?
O16W Gd1 O51B 145.9(2) . . ?
O21A Gd1 O14W 83.8(2) . . ?
O16W Gd1 O14W 140.4(2) . . ?
O51B Gd1 O14W 73.7(2) . . ?
O21A Gd1 O13W 146.5(2) . . ?
O16W Gd1 O13W 99.2(2) . . ?
O51B Gd1 O13W 89.3(2) . . ?
O14W Gd1 O13W 76.3(2) . . ?
O21A Gd1 O12W 140.4(2) . . ?
O16W Gd1 O12W 76.6(2) . . ?
O51B Gd1 O12W 75.8(2) . . ?
O14W Gd1 O12W 133.5(2) . . ?
O13W Gd1 O12W 69.03(19) . . ?
O21A Gd1 O11W 75.3(3) . . ?
O16W Gd1 O11W 76.3(2) . . ?
O51B Gd1 O11W 75.2(2) . . ?
O14W Gd1 O11W 132.9(2) . . ?
O13W Gd1 O11W 137.5(2) . . ?
O12W Gd1 O11W 68.8(2) . . ?
O21A Gd1 O15W 73.8(2) . . ?
O16W Gd1 O15W 70.9(2) . . ?
O51B Gd1 O15W 142.7(2) . . ?
O14W Gd1 O15W 70.0(2) . . ?
O13W Gd1 O15W 74.2(2) . . ?
O12W Gd1 O15W 125.3(2) . . ?
O11W Gd1 O15W 138.2(2) . . ?
Gd1 O11W H11Y 107(5) . . ?
Gd1 O11W H11Z 107(5) . . ?
H11Y O11W H11Z 109.6(14) . . ?
Gd1 O12W H12Y 125.1(10) . . ?
Gd1 O12W H12Z 125.2(10) . . ?
H12Y O12W H12Z 109.5(14) . . ?
Gd1 O13W H13Y 121(3) . . ?
Gd1 O13W H13Z 121(3) . . ?
H13Y O13W H13Z 109.9(14) . . ?
Gd1 O14W H14Y 125.1(10) . . ?
Gd1 O14W H14Z 125.1(10) . . ?
H14Y O14W H14Z 109.8(14) . . ?
Gd1 O15W H15Y 105(5) . . ?
Gd1 O15W H15Z 105(5) . . ?
H15Y O15W H15Z 109.5(14) . . ?
Gd1 O16W H16Y 125.3(9) . . ?
Gd1 O16W H16Z 125.4(9) . . ?
H16Y O16W H16Z 109.3(14) . . ?
O51C Gd2 O26W 148.1(2) . . ?
O51C Gd2 O23W 90.71(19) . . ?
O26W Gd2 O23W 99.6(2) . . ?
O51C Gd2 O22W 80.4(3) . . ?
O26W Gd2 O22W 75.5(3) . . ?
O23W Gd2 O22W 69.1(2) . . ?
O51C Gd2 O21W 74.3(2) . . ?
O26W Gd2 O21W 77.9(2) . . ?
O23W Gd2 O21W 137.6(2) . . ?
O22W Gd2 O21W 69.5(2) . . ?
O51C Gd2 O21B 107.8(2) . . ?
O26W Gd2 O21B 79.1(2) . . ?
O23W Gd2 O21B 147.1(2) . . ?
O22W Gd2 O21B 139.5(2) . . ?
O21W Gd2 O21B 74.7(2) . . ?
O51C Gd2 O24W 72.5(2) . . ?
O26W Gd2 O24W 139.2(2) . . ?
O23W Gd2 O24W 76.2(2) . . ?
O22W Gd2 O24W 135.2(3) . . ?
O21W Gd2 O24W 132.1(2) . . ?
O21B Gd2 O24W 83.64(19) . . ?
O51C Gd2 O25W 141.3(2) . . ?
O26W Gd2 O25W 70.5(2) . . ?
O23W Gd2 O25W 75.0(2) . . ?
O22W Gd2 O25W 124.5(3) . . ?
O21W Gd2 O25W 138.7(2) . . ?
O21B Gd2 O25W 73.7(2) . . ?
O24W Gd2 O25W 69.2(2) . . ?
Gd2 O21W H21Y 115(4) . . ?
Gd2 O21W H21Z 115(4) . . ?
H21Y O21W H21Z 109.4(14) . . ?
Gd2 O22W H22Y 124(2) . . ?
Gd2 O22W H22Z 124(2) . . ?
H22Y O22W H22Z 109.4(14) . . ?
Gd2 O23W H23Y 124.0(18) . . ?
Gd2 O23W H23Z 123.7(18) . . ?
H23Y O23W H23Z 109.4(14) . . ?
Gd2 O24W H24Y 117(3) . . ?
Gd2 O24W H24Z 117(3) . . ?
H24Y O24W H24Z 109.8(14) . . ?
Gd2 O25W H25Y 120(3) . . ?
Gd2 O25W H25Z 120(3) . . ?
H25Y O25W H25Z 109.6(14) . . ?
Gd2 O26W H26Y 125.2(11) . . ?
Gd2 O26W H26Z 125.1(11) . . ?
H26Y O26W H26Z 109.5(14) . . ?
O38W Gd3 O31W 147.2(2) . . ?
O38W Gd3 O36W 94.4(3) . . ?
O31W Gd3 O36W 96.7(2) . . ?
O38W Gd3 O33W 93.0(3) . . ?
O31W Gd3 O33W 97.7(2) . . ?
O36W Gd3 O33W 140.5(2) . . ?
O38W Gd3 O35W 78.4(3) . . ?
O31W Gd3 O35W 75.9(2) . . ?
O36W Gd3 O35W 71.9(3) . . ?
O33W Gd3 O35W 147.4(3) . . ?
O38W Gd3 O34W 74.2(3) . . ?
O31W Gd3 O34W 79.1(3) . . ?
O36W Gd3 O34W 144.9(2) . . ?
O33W Gd3 O34W 74.1(2) . . ?
O35W Gd3 O34W 73.3(3) . . ?
O38W Gd3 O37W 69.7(2) . . ?
O31W Gd3 O37W 142.9(2) . . ?
O36W Gd3 O37W 69.7(2) . . ?
O33W Gd3 O37W 76.77(19) . . ?
O35W Gd3 O37W 127.1(2) . . ?
O34W Gd3 O37W 131.7(2) . . ?
O38W Gd3 O32W 143.3(2) . . ?
O31W Gd3 O32W 69.5(2) . . ?
O36W Gd3 O32W 74.9(2) . . ?
O33W Gd3 O32W 76.1(2) . . ?
O35W Gd3 O32W 128.1(3) . . ?
O34W Gd3 O32W 132.8(2) . . ?
O37W Gd3 O32W 73.6(2) . . ?
Gd3 O31W H31Y 123(2) . . ?
Gd3 O31W H31Z 123(2) . . ?
H31Y O31W H31Z 109.2(14) . . ?
Gd3 O32W H32Y 124.3(17) . . ?
Gd3 O32W H32Z 124.7(17) . . ?
H32Y O32W H32Z 108.8(14) . . ?
Gd3 O33W H33Y 111.4(10) . . ?
Gd3 O33W H33Z 111.5(11) . . ?
H33Y O33W H33Z 109.6(14) . . ?
Gd3 O34W H34Y 107.3(11) . . ?
Gd3 O34W H34Z 107.2(11) . . ?
H34Y O34W H34Z 109.6(14) . . ?
Gd3 O35W H35Y 108.3(10) . . ?
Gd3 O35W H35Z 108.3(10) . . ?
H35Y O35W H35Z 109.6(14) . . ?
Gd3 O36W H36Y 119(3) . . ?
Gd3 O36W H36Z 119(3) . . ?
H36Y O36W H36Z 109.4(14) . . ?
Gd3 O37W H37Y 106.6(10) . . ?
Gd3 O37W H37Z 106.8(10) . . ?
H37Y O37W H37Z 109.3(14) . . ?
Gd3 O38W H38Y 115.4(12) . . ?
Gd3 O38W H38Z 115.5(12) . . ?
H38Y O38W H38Z 109.7(14) . . ?
O42W Gd4 O46W 70.7(4) . . ?
O42W Gd4 O44W 135.5(4) . . ?
O46W Gd4 O44W 80.0(6) . . ?
O42W Gd4 O11A 75.3(3) . . ?
O46W Gd4 O11A 136.6(4) . . ?
O44W Gd4 O11A 143.0(5) . . ?
O42W Gd4 O47W 120.3(5) . . ?
O46W Gd4 O47W 143.0(6) . . ?
O44W Gd4 O47W 68.4(6) . . ?
O11A Gd4 O47W 78.1(5) . . ?
O42W Gd4 O41W 76.0(3) . . ?
O46W Gd4 O41W 73.4(4) . . ?
O44W Gd4 O41W 126.8(5) . . ?
O11A Gd4 O41W 72.9(3) . . ?
O47W Gd4 O41W 141.6(5) . . ?
O42W Gd4 O45W 147.5(2) . . ?
O46W Gd4 O45W 109.3(4) . . ?
O44W Gd4 O45W 73.6(4) . . ?
O11A Gd4 O45W 86.0(3) . . ?
O47W Gd4 O45W 80.2(5) . . ?
O41W Gd4 O45W 73.2(3) . . ?
O42W Gd4 O43W 71.5(3) . . ?
O46W Gd4 O43W 92.8(5) . . ?
O44W Gd4 O43W 77.4(5) . . ?
O11A Gd4 O43W 101.2(4) . . ?
O47W Gd4 O43W 62.7(5) . . ?
O41W Gd4 O43W 147.3(4) . . ?
O45W Gd4 O43W 139.3(4) . . ?
Gd4 O41W H41Y 111.3(10) . . ?
Gd4 O41W H41Z 111.3(10) . . ?
H41Y O41W H41Z 109.3(14) . . ?
Gd4 O42W H42Y 118.8(11) . . ?
Gd4 O42W H42Z 119.1(11) . . ?
H42Y O42W H42Z 109.4(14) . . ?
Gd4 O43W H43Y 111.1(10) . . ?
Gd4 O43W H43Z 110.7(10) . . ?
H43Y O43W H43Z 109.0(14) . . ?
Gd4 O44W H44Y 111.9(10) . . ?
Gd4 O44W H44Z 111.8(10) . . ?
H44Y O44W H44Z 109.4(14) . . ?
Gd4 O45W H45Y 111.4(10) . . ?
Gd4 O45W H45Z 111.4(10) . . ?
H45Y O45W H45Z 109.5(14) . . ?
Gd4 O46W H46Y 112.4(10) . . ?
Gd4 O46W H46Z 112.2(10) . . ?
H46Y O46W H46Z 109.3(14) . . ?
Gd4 O47W H47Y 111.8(10) . . ?
Gd4 O47W H47Z 111.7(10) . . ?
H47Y O47W H47Z 109.9(14) . . ?
O56W Gd5 O41B 107.4(7) . . ?
O56W Gd5 O51W 97.0(7) . . ?
O41B Gd5 O51W 119.9(4) . . ?
O56W Gd5 O55W 92.0(8) . . ?
O41B Gd5 O55W 148.6(4) . . ?
O51W Gd5 O55W 80.5(5) . . ?
O56W Gd5 O52W 171.2(6) . . ?
O41B Gd5 O52W 77.0(3) . . ?
O51W Gd5 O52W 74.3(4) . . ?
O55W Gd5 O52W 87.4(6) . . ?
O56W Gd5 O62A 47.8(6) . 4_576 ?
O41B Gd5 O62A 89.1(4) . 4_576 ?
O51W Gd5 O62A 141.8(4) . 4_576 ?
O55W Gd5 O62A 86.0(6) . 4_576 ?
O52W Gd5 O62A 140.8(4) . 4_576 ?
O56W Gd5 O53W 58.7(7) . . ?
O41B Gd5 O53W 68.9(3) . . ?
O51W Gd5 O53W 79.8(5) . . ?
O55W Gd5 O53W 141.9(5) . . ?
O52W Gd5 O53W 117.7(4) . . ?
O62A Gd5 O53W 89.8(4) 4_576 . ?
O56W Gd5 O54W 118.4(6) . . ?
O41B Gd5 O54W 77.5(4) . . ?
O51W Gd5 O54W 134.7(5) . . ?
O55W Gd5 O54W 71.5(5) . . ?
O52W Gd5 O54W 69.6(5) . . ?
O62A Gd5 O54W 71.6(4) 4_576 . ?
O53W Gd5 O54W 141.8(4) . . ?
O62W Gd6 O63W 77.0(13) . . ?
O62W Gd6 O66W 79.2(14) . . ?
O63W Gd6 O66W 79.1(9) . . ?
O62W Gd6 O65W 148.2(12) . . ?
O63W Gd6 O65W 112.1(11) . . ?
O66W Gd6 O65W 73.1(11) . . ?
O62W Gd6 O64W 67.5(12) . . ?
O63W Gd6 O64W 70.0(9) . . ?
O66W Gd6 O64W 138.5(10) . . ?
O65W Gd6 O64W 144.2(10) . . ?
O62W Gd6 O61W 125.7(12) . . ?
O63W Gd6 O61W 48.7(9) . . ?
O66W Gd6 O61W 90.9(9) . . ?
O65W Gd6 O61W 70.9(9) . . ?
O64W Gd6 O61W 89.1(8) . . ?
O62W Gd6 O41B 105.8(13) . . ?
O63W Gd6 O41B 133.2(6) . . ?
O66W Gd6 O41B 147.7(8) . . ?
O65W Gd6 O41B 90.0(8) . . ?
O64W Gd6 O41B 68.6(7) . . ?
O61W Gd6 O41B 109.8(5) . . ?
C11A O1A H1AA 109.5 . . ?
C16A C10A C42A 111.9(6) . . ?
C16A C10A H10A 109.2 . . ?
C42A C10A H10A 109.2 . . ?
C16A C10A H10B 109.2 . . ?
C42A C10A H10B 109.2 . . ?
H10A C10A H10B 107.9 . . ?
O1A C11A C12A 116.9(8) . . ?
O1A C11A C16A 121.3(8) . . ?
C12A C11A C16A 121.8(10) . . ?
C13A C12A C11A 119.4(9) . . ?
C13A C12A C20A 120.3(9) . . ?
C11A C12A C20A 120.4(10) . . ?
C12A C13A C14A 120.0(9) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.9(9) . . ?
C13A C14A S1A 119.6(8) . . ?
C15A C14A S1A 119.5(7) . . ?
C16A C15A C14A 120.1(8) . . ?
C16A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C15A C16A C11A 117.7(8) . . ?
C15A C16A C10A 118.6(8) . . ?
C11A C16A C10A 123.7(9) . . ?
O13A S1A O12A 110.0(8) . . ?
O13A S1A O11A 114.5(8) . . ?
O12A S1A O11A 111.5(7) . . ?
O13A S1A C14A 108.6(7) . . ?
O12A S1A C14A 107.3(5) . . ?
O11A S1A C14A 104.5(5) . . ?
S1A O11A Gd4 139.6(6) . . ?
C21A O2A H2AA 109.5 . . ?
C12A C20A C26A 109.8(8) . . ?
C12A C20A H20A 109.7 . . ?
C26A C20A H20A 109.7 . . ?
C12A C20A H20B 109.7 . . ?
C26A C20A H20B 109.7 . . ?
H20A C20A H20B 108.2 . . ?
C26A C21A O2A 124.9(9) . . ?
C26A C21A C22A 121.0(10) . . ?
O2A C21A C22A 114.1(9) . . ?
C23A C22A C21A 119.2(9) . . ?
C23A C22A C30A 121.4(8) . . ?
C21A C22A C30A 119.4(9) . . ?
C22A C23A C24A 119.8(8) . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
C25A C24A C23A 120.0(10) . . ?
C25A C24A S2A 119.8(8) . . ?
C23A C24A S2A 120.1(7) . . ?
C24A C25A C26A 120.8(9) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A H25A 119.6 . . ?
C21A C26A C25A 119.1(8) . . ?
C21A C26A C20A 122.3(11) . . ?
C25A C26A C20A 118.6(10) . . ?
O23A S2A O22A 113.6(5) . . ?
O23A S2A O21A 112.7(4) . . ?
O22A S2A O21A 110.4(5) . . ?
O23A S2A C24A 106.0(4) . . ?
O22A S2A C24A 107.1(5) . . ?
O21A S2A C24A 106.6(4) . . ?
S2A O21A Gd1 124.2(4) . . ?
C31A O3A H3AA 109.5 . . ?
C36A C30A C22A 114.3(7) . . ?
C36A C30A H30A 108.7 . . ?
C22A C30A H30A 108.7 . . ?
C36A C30A H30B 108.7 . . ?
C22A C30A H30B 108.7 . . ?
H30A C30A H30B 107.6 . . ?
O3A C31A C32A 115.0(7) . . ?
O3A C31A C36A 122.8(8) . . ?
C32A C31A C36A 122.2(8) . . ?
C31A C32A C33A 118.6(7) . . ?
C31A C32A C40A 120.9(8) . . ?
C33A C32A C40A 120.5(8) . . ?
C34A C33A C32A 119.3(8) . . ?
C34A C33A H33A 120.4 . . ?
C32A C33A H33A 120.4 . . ?
C35A C34A C33A 121.7(7) . . ?
C35A C34A S3A 118.1(6) . . ?
C33A C34A S3A 120.2(7) . . ?
C34A C35A C36A 121.0(7) . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A H35A 119.5 . . ?
C35A C36A C31A 117.0(8) . . ?
C35A C36A C30A 119.6(7) . . ?
C31A C36A C30A 123.3(7) . . ?
O31A S3A O32A 113.1(4) . . ?
O31A S3A O33A 113.3(5) . . ?
O32A S3A O33A 110.6(4) . . ?
O31A S3A C34A 106.4(4) . . ?
O32A S3A C34A 105.5(4) . . ?
O33A S3A C34A 107.4(4) . . ?
S3A O32A Na1 139.7(3) . 2_655 ?
C41A O4A H4AA 109.5 . . ?
C46A C40A C32A 114.3(7) . . ?
C46A C40A H40A 108.7 . . ?
C32A C40A H40A 108.7 . . ?
C46A C40A H40B 108.7 . . ?
C32A C40A H40B 108.7 . . ?
H40A C40A H40B 107.6 . . ?
O4A C41A C46A 125.2(9) . . ?
O4A C41A C42A 114.1(7) . . ?
C46A C41A C42A 120.7(8) . . ?
C43A C42A C41A 118.7(8) . . ?
C43A C42A C10A 121.5(9) . . ?
C41A C42A C10A 119.7(8) . . ?
C44A C43A C42A 121.0(9) . . ?
C44A C43A H43A 119.5 . . ?
C42A C43A H43A 119.5 . . ?
C43A C44A C45A 119.8(9) . . ?
C43A C44A S4A 119.5(8) . . ?
C45A C44A S4A 120.7(7) . . ?
C44A C45A C46A 122.0(9) . . ?
C44A C45A H45A 119.0 . . ?
C46A C45A H45A 119.0 . . ?
C45A C46A C41A 117.6(9) . . ?
C45A C46A C40A 120.4(8) . . ?
C41A C46A C40A 122.0(8) . . ?
O41A S4A O43A 112.5(5) . . ?
O41A S4A O42A 111.7(5) . . ?
O43A S4A O42A 111.9(4) . . ?
O41A S4A C44A 105.8(4) . . ?
O43A S4A C44A 107.1(4) . . ?
O42A S4A C44A 107.3(5) . . ?
C51A O5A H5AA 109.5 . . ?
C56A C50A C82A 111.5(6) . . ?
C56A C50A H50A 109.3 . . ?
C82A C50A H50A 109.3 . . ?
C56A C50A H50B 109.3 . . ?
C82A C50A H50B 109.3 . . ?
H50A C50A H50B 108.0 . . ?
O5A C51A C52A 123.0(7) . . ?
O5A C51A C56A 115.9(7) . . ?
C52A C51A C56A 121.1(8) . . ?
C51A C52A C53A 118.7(8) . . ?
C51A C52A C60A 121.3(8) . . ?
C53A C52A C60A 119.8(8) . . ?
C54A C53A C52A 120.7(8) . . ?
C54A C53A H53A 119.6 . . ?
C52A C53A H53A 119.6 . . ?
C53A C54A C55A 120.4(7) . . ?
C53A C54A S5A 120.1(6) . . ?
C55A C54A S5A 119.3(6) . . ?
C56A C55A C54A 119.8(7) . . ?
C56A C55A H55A 120.1 . . ?
C54A C55A H55A 120.1 . . ?
C55A C56A C51A 119.2(7) . . ?
C55A C56A C50A 120.4(7) . . ?
C51A C56A C50A 120.4(7) . . ?
O55A S5A O54A 113.4(6) . . ?
O55A S5A O56A 112.7(6) . . ?
O54A S5A O56A 112.9(6) . . ?
O51A S5A O53A 111.5(6) . . ?
O51A S5A O52A 111.8(5) . . ?
O53A S5A O52A 111.0(5) . . ?
O55A S5A C54A 107.4(6) . . ?
O54A S5A C54A 105.9(6) . . ?
O56A S5A C54A 103.7(6) . . ?
O51A S5A C54A 108.6(6) . . ?
O53A S5A C54A 108.3(5) . . ?
O52A S5A C54A 105.4(6) . . ?
C61A O6A H6AA 109.5 . . ?
C66A C60A C52A 111.6(8) . . ?
C66A C60A H60A 109.3 . . ?
C52A C60A H60A 109.3 . . ?
C66A C60A H60B 109.3 . . ?
C52A C60A H60B 109.3 . . ?
H60A C60A H60B 108.0 . . ?
O6A C61A C66A 114.1(9) . . ?
O6A C61A C62A 125.5(8) . . ?
C66A C61A C62A 120.4(10) . . ?
C63A C62A C61A 118.7(9) . . ?
C63A C62A C70A 118.6(10) . . ?
C61A C62A C70A 122.7(8) . . ?
C62A C63A C64A 118.3(11) . . ?
C62A C63A H63A 120.8 . . ?
C64A C63A H63A 120.8 . . ?
C65A C64A C63A 122.8(9) . . ?
C65A C64A S6A 119.8(9) . . ?
C63A C64A S6A 117.3(9) . . ?
C66A C65A C64A 119.3(10) . . ?
C66A C65A H65A 120.4 . . ?
C64A C65A H65A 120.4 . . ?
C65A C66A C61A 120.3(11) . . ?
C65A C66A C60A 118.8(9) . . ?
C61A C66A C60A 120.9(10) . . ?
O61A S6A O62A 114.7(6) . . ?
O61A S6A O63A 111.0(6) . . ?
O62A S6A O63A 109.4(6) . . ?
O64A S6A O65A 110.6(7) . . ?
O64A S6A O66A 109.5(7) . . ?
O65A S6A O66A 106.1(7) . . ?
O61A S6A C64A 106.2(6) . . ?
O64A S6A C64A 112.9(8) . . ?
O62A S6A C64A 107.2(7) . . ?
O63A S6A C64A 108.2(7) . . ?
O65A S6A C64A 107.2(9) . . ?
O66A S6A C64A 110.4(7) . . ?
S6A O62A Gd5 144.6(7) . 4_575 ?
C71A O7A H7AA 109.5 . . ?
C62A C70A C76A 110.2(7) . . ?
C62A C70A H70A 109.6 . . ?
C76A C70A H70A 109.6 . . ?
C62A C70A H70B 109.6 . . ?
C76A C70A H70B 109.6 . . ?
H70A C70A H70B 108.1 . . ?
O7A C71A C72A 124.0(7) . . ?
O7A C71A C76A 115.6(6) . . ?
C72A C71A C76A 120.5(7) . . ?
C73A C72A C71A 119.2(7) . . ?
C73A C72A C80A 119.8(7) . . ?
C71A C72A C80A 120.9(7) . . ?
C72A C73A C74A 119.9(7) . . ?
C72A C73A H73A 120.1 . . ?
C74A C73A H73A 120.1 . . ?
C75A C74A C73A 120.8(7) . . ?
C75A C74A S7A 118.9(6) . . ?
C73A C74A S7A 120.3(6) . . ?
C76A C75A C74A 119.5(7) . . ?
C76A C75A H75A 120.3 . . ?
C74A C75A H75A 120.3 . . ?
C75A C76A C71A 120.2(7) . . ?
C75A C76A C70A 121.3(7) . . ?
C71A C76A C70A 118.6(7) . . ?
O74A S7A O76A 117.0(6) . . ?
O72A S7A O73A 115.8(6) . . ?
O72A S7A O71A 112.7(6) . . ?
O73A S7A O71A 107.6(6) . . ?
O74A S7A O75A 112.6(5) . . ?
O76A S7A O75A 108.4(5) . . ?
O74A S7A C74A 109.1(7) . . ?
O72A S7A C74A 111.3(7) . . ?
O76A S7A C74A 106.3(6) . . ?
O73A S7A C74A 104.9(6) . . ?
O71A S7A C74A 103.5(7) . . ?
O75A S7A C74A 102.2(6) . . ?
C81A O8A H8AA 109.5 . . ?
C72A C80A C86A 109.8(6) . . ?
C72A C80A H80A 109.7 . . ?
C86A C80A H80A 109.7 . . ?
C72A C80A H80B 109.7 . . ?
C86A C80A H80B 109.7 . . ?
H80A C80A H80B 108.2 . . ?
O8A C81A C82A 121.0(6) . . ?
O8A C81A C86A 117.8(6) . . ?
C82A C81A C86A 121.2(6) . . ?
C83A C82A C81A 118.3(7) . . ?
C83A C82A C50A 118.6(7) . . ?
C81A C82A C50A 123.0(7) . . ?
C84A C83A C82A 121.1(7) . . ?
C84A C83A H83A 119.5 . . ?
C82A C83A H83A 119.5 . . ?
C83A C84A C85A 120.1(6) . . ?
C83A C84A S8A 119.5(5) . . ?
C85A C84A S8A 120.3(5) . . ?
C84A C85A C86A 120.3(6) . . ?
C84A C85A H85A 119.9 . . ?
C86A C85A H85A 119.9 . . ?
C85A C86A C81A 119.0(6) . . ?
C85A C86A C80A 119.8(6) . . ?
C81A C86A C80A 121.0(6) . . ?
O81A S8A O82A 112.8(4) . . ?
O81A S8A O83A 113.1(3) . . ?
O82A S8A O83A 112.8(4) . . ?
O81A S8A C84A 106.7(3) . . ?
O82A S8A C84A 105.6(3) . . ?
O83A S8A C84A 105.2(3) . . ?
C6A C1A C2A 119.4(9) . . ?
C6A C1A C01A 121.8(9) . . ?
C2A C1A C01A 118.7(8) . . ?
C3A C2A C1A 120.2(9) . . ?
C3A C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 . . ?
C2A C3A C4A 119.6(9) . . ?
C2A C3A C91A 120.3(10) . . ?
C4A C3A C91A 120.0(9) . . ?
C3A C4A C5A 120.4(9) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A C6A 119.4(10) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
C1A C6A C5A 120.8(10) . . ?
C1A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
N01A C01A C1A 111.2(7) . . ?
N01A C01A H01A 109.4 . . ?
C1A C01A H01A 109.4 . . ?
N01A C01A H01B 109.4 . . ?
C1A C01A H01B 109.4 . . ?
H01A C01A H01B 108.0 . . ?
C02A N01A C04A 107.6(9) . . ?
C02A N01A C01A 125.2(8) . . ?
C04A N01A C01A 127.2(9) . . ?
N01A C02A N02A 108.6(11) . . ?
N01A C02A H02A 125.7 . . ?
N02A C02A H02A 125.7 . . ?
C02A N02A C03A 108.6(10) . . ?
C02A N02A C05A 124.6(13) . . ?
C03A N02A C05A 126.6(11) . . ?
C04A C03A N02A 106.5(9) . . ?
C04A C03A H03A 126.8 . . ?
N02A C03A H03A 126.8 . . ?
C03A C04A N01A 108.7(11) . . ?
C03A C04A H04A 125.7 . . ?
N01A C04A H04A 125.7 . . ?
N02A C05A H05A 109.5 . . ?
N02A C05A H05B 109.5 . . ?
H05A C05A H05B 109.5 . . ?
N02A C05A H05C 109.5 . . ?
H05A C05A H05C 109.5 . . ?
H05B C05A H05C 109.5 . . ?
N91A C91A C3A 110.7(8) . . ?
N91A C91A H91A 109.5 . . ?
C3A C91A H91A 109.5 . . ?
N91A C91A H91B 109.5 . . ?
C3A C91A H91B 109.5 . . ?
H91A C91A H91B 108.1 . . ?
C92A N91A C94A 104.6(9) . . ?
C92A N91A C91A 128.0(10) . . ?
C94A N91A C91A 127.4(9) . . ?
N91A C92A N92A 109.9(10) . . ?
N91A C92A H92A 125.0 . . ?
N92A C92A H92A 125.0 . . ?
C93A N92A C92A 106.7(9) . . ?
C93A N92A C95A 126.1(12) . . ?
C92A N92A C95A 127.2(12) . . ?
C94A C93A N92A 109.2(11) . . ?
C94A C93A H93A 125.4 . . ?
N92A C93A H93A 125.4 . . ?
C93A C94A N91A 109.4(11) . . ?
C93A C94A H94A 125.3 . . ?
N91A C94A H94A 125.3 . . ?
N92A C95A H95A 109.5 . . ?
N92A C95A H95B 109.5 . . ?
H95A C95A H95B 109.5 . . ?
N92A C95A H95C 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
C11B O1B H1BA 109.5 . . ?
C42B C10B C16B 112.4(6) . . ?
C42B C10B H10C 109.1 . . ?
C16B C10B H10C 109.1 . . ?
C42B C10B H10D 109.1 . . ?
C16B C10B H10D 109.1 . . ?
H10C C10B H10D 107.8 . . ?
C16B C11B O1B 123.0(8) . . ?
C16B C11B C12B 122.3(8) . . ?
O1B C11B C12B 114.6(8) . . ?
C13B C12B C11B 117.7(8) . . ?
C13B C12B C20B 121.4(8) . . ?
C11B C12B C20B 120.9(8) . . ?
C14B C13B C12B 120.8(8) . . ?
C14B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C15B C14B C13B 120.9(7) . . ?
C15B C14B S1B 120.7(6) . . ?
C13B C14B S1B 118.3(6) . . ?
C14B C15B C16B 119.9(8) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B C15B 118.3(8) . . ?
C11B C16B C10B 122.5(8) . . ?
C15B C16B C10B 119.2(8) . . ?
O13B S1B O11B 114.9(5) . . ?
O13B S1B O12B 110.3(7) . . ?
O11B S1B O12B 112.7(6) . . ?
O13B S1B C14B 105.3(4) . . ?
O11B S1B C14B 106.9(4) . . ?
O12B S1B C14B 106.1(4) . . ?
C21B O2B H2BA 109.5 . . ?
C12B C20B C26B 110.6(8) . . ?
C12B C20B H20C 109.5 . . ?
C26B C20B H20C 109.5 . . ?
C12B C20B H20D 109.5 . . ?
C26B C20B H20D 109.5 . . ?
H20C C20B H20D 108.1 . . ?
O2B C21B C26B 124.7(8) . . ?
O2B C21B C22B 114.2(8) . . ?
C26B C21B C22B 121.1(8) . . ?
C23B C22B C21B 118.5(8) . . ?
C23B C22B C30B 120.6(8) . . ?
C21B C22B C30B 120.9(8) . . ?
C24B C23B C22B 120.7(8) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C23B C24B C25B 120.8(8) . . ?
C23B C24B S2B 120.3(7) . . ?
C25B C24B S2B 118.9(7) . . ?
C26B C25B C24B 119.8(8) . . ?
C26B C25B H25B 120.1 . . ?
C24B C25B H25B 120.1 . . ?
C21B C26B C25B 119.1(8) . . ?
C21B C26B C20B 122.5(8) . . ?
C25B C26B C20B 118.4(8) . . ?
O23B S2B O22B 112.7(4) . . ?
O23B S2B O21B 112.0(4) . . ?
O22B S2B O21B 110.8(4) . . ?
O23B S2B C24B 104.8(4) . . ?
O22B S2B C24B 108.1(4) . . ?
O21B S2B C24B 108.0(4) . . ?
S2B O21B Gd2 124.7(3) . . ?
C31B O3B H3BA 109.5 . . ?
C22B C30B C36B 114.6(8) . . ?
C22B C30B H30C 108.6 . . ?
C36B C30B H30C 108.6 . . ?
C22B C30B H30D 108.6 . . ?
C36B C30B H30D 108.6 . . ?
H30C C30B H30D 107.6 . . ?
O3B C31B C32B 116.2(8) . . ?
O3B C31B C36B 122.4(11) . . ?
C32B C31B C36B 121.5(10) . . ?
C31B C32B C33B 120.1(9) . . ?
C31B C32B C40B 120.0(9) . . ?
C33B C32B C40B 119.9(11) . . ?
C32B C33B C34B 117.4(11) . . ?
C32B C33B H33B 121.3 . . ?
C34B C33B H33B 121.3 . . ?
C35B C34B C33B 122.7(8) . . ?
C35B C34B S3B 118.7(7) . . ?
C33B C34B S3B 118.6(9) . . ?
C36B C35B C34B 119.6(8) . . ?
C36B C35B H35B 120.2 . . ?
C34B C35B H35B 120.2 . . ?
C35B C36B C31B 118.7(11) . . ?
C35B C36B C30B 118.9(9) . . ?
C31B C36B C30B 122.4(10) . . ?
O33B S3B O32B 114.7(6) . . ?
O33B S3B O31B 113.2(6) . . ?
O32B S3B O31B 112.0(6) . . ?
O34B S3B O35B 113.2(6) . . ?
O34B S3B O36B 113.0(6) . . ?
O35B S3B O36B 109.6(5) . . ?
O34B S3B C34B 109.1(7) . . ?
O33B S3B C34B 109.0(7) . . ?
O32B S3B C34B 103.6(7) . . ?
O31B S3B C34B 103.1(7) . . ?
O35B S3B C34B 108.6(7) . . ?
O36B S3B C34B 102.9(6) . . ?
C41B O4B H4BA 109.5 . . ?
C46B C40B C32B 112.4(7) . . ?
C46B C40B H40C 109.1 . . ?
C32B C40B H40C 109.1 . . ?
C46B C40B H40D 109.1 . . ?
C32B C40B H40D 109.1 . . ?
H40C C40B H40D 107.9 . . ?
O4B C41B C46B 123.8(8) . . ?
O4B C41B C42B 115.1(8) . . ?
C46B C41B C42B 121.1(10) . . ?
C43B C42B C41B 118.5(9) . . ?
C43B C42B C10B 121.5(8) . . ?
C41B C42B C10B 120.1(9) . . ?
C44B C43B C42B 121.8(9) . . ?
C44B C43B H43B 119.1 . . ?
C42B C43B H43B 119.1 . . ?
C43B C44B C45B 118.5(10) . . ?
C43B C44B S4B 120.4(8) . . ?
C45B C44B S4B 120.9(8) . . ?
C46B C45B C44B 122.5(9) . . ?
C46B C45B H45B 118.7 . . ?
C44B C45B H45B 118.7 . . ?
C45B C46B C41B 117.5(8) . . ?
C45B C46B C40B 118.5(9) . . ?
C41B C46B C40B 123.9(10) . . ?
O42B S4B O43B 112.2(5) . . ?
O42B S4B O41B 114.4(5) . . ?
O43B S4B O41B 110.9(4) . . ?
O42B S4B C44B 106.7(5) . . ?
O43B S4B C44B 106.8(5) . . ?
O41B S4B C44B 105.3(4) . . ?
S4B O41B Gd5 143.6(5) . . ?
S4B O41B Gd6 128.0(4) . . ?
C51B O5B H5BA 109.5 . . ?
C56B C50B C82B 111.5(6) . . ?
C56B C50B H50C 109.3 . . ?
C82B C50B H50C 109.3 . . ?
C56B C50B H50D 109.3 . . ?
C82B C50B H50D 109.3 . . ?
H50C C50B H50D 108.0 . . ?
O5B C51B C52B 122.8(7) . . ?
O5B C51B C56B 115.2(7) . . ?
C52B C51B C56B 122.0(8) . . ?
C51B C52B C53B 118.3(7) . . ?
C51B C52B C60B 122.1(7) . . ?
C53B C52B C60B 119.4(7) . . ?
C54B C53B C52B 120.9(8) . . ?
C54B C53B H53B 119.5 . . ?
C52B C53B H53B 119.5 . . ?
C53B C54B C55B 121.0(8) . . ?
C53B C54B S5B 121.5(6) . . ?
C55B C54B S5B 117.5(6) . . ?
C56B C55B C54B 119.1(8) . . ?
C56B C55B H55B 120.5 . . ?
C54B C55B H55B 120.5 . . ?
C55B C56B C51B 118.6(7) . . ?
C55B C56B C50B 120.3(7) . . ?
C51B C56B C50B 121.0(7) . . ?
O53B S5B O52B 113.4(4) . . ?
O53B S5B O51B 111.3(4) . . ?
O52B S5B O51B 112.2(4) . . ?
O53B S5B C54B 106.8(4) . . ?
O52B S5B C54B 107.4(4) . . ?
O51B S5B C54B 105.2(4) . . ?
S5B O51B Gd1 148.3(4) . . ?
C61B O6B Na1 127.3(5) . . ?
C61B O6B H6BA 109.5 . . ?
Na1 O6B H6BA 115.1 . . ?
C52B C60B C66B 111.5(6) . . ?
C52B C60B H60C 109.3 . . ?
C66B C60B H60C 109.3 . . ?
C52B C60B H60D 109.3 . . ?
C66B C60B H60D 109.3 . . ?
H60C C60B H60D 108.0 . . ?
O6B C61B C62B 123.9(7) . . ?
O6B C61B C66B 115.6(7) . . ?
C62B C61B C66B 120.5(7) . . ?
C63B C62B C61B 118.5(7) . . ?
C63B C62B C70B 117.4(7) . . ?
C61B C62B C70B 124.1(7) . . ?
C62B C63B C64B 121.0(7) . . ?
C62B C63B H63B 119.5 . . ?
C64B C63B H63B 119.5 . . ?
C63B C64B C65B 120.1(7) . . ?
C63B C64B S6B 121.5(6) . . ?
C65B C64B S6B 118.3(6) . . ?
C66B C65B C64B 119.9(7) . . ?
C66B C65B H65B 120.1 . . ?
C64B C65B H65B 120.1 . . ?
C65B C66B C61B 119.9(7) . . ?
C65B C66B C60B 120.3(7) . . ?
C61B C66B C60B 119.9(7) . . ?
O62B S6B O63B 113.9(4) . . ?
O62B S6B O61B 110.4(4) . . ?
O63B S6B O61B 111.9(4) . . ?
O62B S6B C64B 106.5(4) . . ?
O63B S6B C64B 107.2(4) . . ?
O61B S6B C64B 106.4(4) . . ?
C71B O7B H7BA 109.5 . . ?
C76B C70B C62B 110.7(6) . . ?
C76B C70B H70C 109.5 . . ?
C62B C70B H70C 109.5 . . ?
C76B C70B H70D 109.5 . . ?
C62B C70B H70D 109.5 . . ?
H70C C70B H70D 108.1 . . ?
O7B C71B C76B 116.0(6) . . ?
O7B C71B C72B 123.4(7) . . ?
C76B C71B C72B 120.6(7) . . ?
C73B C72B C71B 118.6(7) . . ?
C73B C72B C80B 120.8(7) . . ?
C71B C72B C80B 120.3(7) . . ?
C72B C73B C74B 120.8(7) . . ?
C72B C73B H73B 119.6 . . ?
C74B C73B H73B 119.6 . . ?
C73B C74B C75B 120.0(7) . . ?
C73B C74B S7B 121.0(6) . . ?
C75B C74B S7B 119.0(6) . . ?
C76B C75B C74B 119.9(7) . . ?
C76B C75B H75B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C75B C76B C71B 120.0(7) . . ?
C75B C76B C70B 119.8(7) . . ?
C71B C76B C70B 120.1(7) . . ?
O71B S7B O73B 116.6(4) . . ?
O71B S7B O72B 111.2(4) . . ?
O73B S7B O72B 109.5(4) . . ?
O71B S7B C74B 107.0(4) . . ?
O73B S7B C74B 107.4(4) . . ?
O72B S7B C74B 104.2(4) . . ?
S7B O71B Na1 126.4(4) . 3_666 ?
C81B O8B H8BA 109.5 . . ?
C86B C80B C72B 109.9(6) . . ?
C86B C80B H80C 109.7 . . ?
C72B C80B H80C 109.7 . . ?
C86B C80B H80D 109.7 . . ?
C72B C80B H80D 109.7 . . ?
H80C C80B H80D 108.2 . . ?
O8B C81B C86B 118.5(7) . . ?
O8B C81B C82B 120.9(7) . . ?
C86B C81B C82B 120.6(7) . . ?
C83B C82B C81B 118.6(7) . . ?
C83B C82B C50B 118.8(7) . . ?
C81B C82B C50B 122.6(7) . . ?
C82B C83B C84B 120.9(8) . . ?
C82B C83B H83B 119.6 . . ?
C84B C83B H83B 119.6 . . ?
C85B C84B C83B 119.9(8) . . ?
C85B C84B S8B 120.6(6) . . ?
C83B C84B S8B 119.5(7) . . ?
C86B C85B C84B 121.3(7) . . ?
C86B C85B H85B 119.4 . . ?
C84B C85B H85B 119.4 . . ?
C85B C86B C81B 118.7(7) . . ?
C85B C86B C80B 119.7(7) . . ?
C81B C86B C80B 121.4(7) . . ?
O81B S8B O83B 113.3(4) . . ?
O81B S8B O82B 113.7(5) . . ?
O83B S8B O82B 111.9(5) . . ?
O81B S8B C84B 106.1(4) . . ?
O83B S8B C84B 104.9(4) . . ?
O82B S8B C84B 106.0(4) . . ?
C2B C1B C6B 119.1(8) . . ?
C2B C1B C01B 120.8(8) . . ?
C6B C1B C01B 120.2(8) . . ?
C3B C2B C1B 120.8(9) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C2B C3B C4B 118.7(10) . . ?
C2B C3B C91B 118.3(10) . . ?
C4B C3B C91B 123.0(10) . . ?
C5B C4B C3B 120.5(9) . . ?
C5B C4B H4B 119.8 . . ?
C3B C4B H4B 119.8 . . ?
C6B C5B C4B 120.4(10) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 119.8 . . ?
C5B C6B C1B 120.5(9) . . ?
C5B C6B H6B 119.7 . . ?
C1B C6B H6B 119.7 . . ?
N01B C01B C1B 112.1(6) . . ?
N01B C01B H01C 109.2 . . ?
C1B C01B H01C 109.2 . . ?
N01B C01B H01D 109.2 . . ?
C1B C01B H01D 109.2 . . ?
H01C C01B H01D 107.9 . . ?
C02B N01B C04B 108.4(7) . . ?
C02B N01B C01B 126.7(7) . . ?
C04B N01B C01B 124.9(8) . . ?
N01B C02B N02B 108.8(7) . . ?
N01B C02B H02B 125.6 . . ?
N02B C02B H02B 125.6 . . ?
C02B N02B C03B 108.2(7) . . ?
C02B N02B C05B 124.7(7) . . ?
C03B N02B C05B 126.8(7) . . ?
C04B C03B N02B 107.5(8) . . ?
C04B C03B H03B 126.3 . . ?
N02B C03B H03B 126.3 . . ?
C03B C04B N01B 107.1(8) . . ?
C03B C04B H04B 126.5 . . ?
N01B C04B H04B 126.5 . . ?
N02B C05B H05D 109.5 . . ?
N02B C05B H05E 109.5 . . ?
H05D C05B H05E 109.5 . . ?
N02B C05B H05F 109.5 . . ?
H05D C05B H05F 109.5 . . ?
H05E C05B H05F 109.5 . . ?
N91B C91B C3B 110.7(8) . . ?
N91B C91B H91C 109.5 . . ?
C3B C91B H91C 109.5 . . ?
N91B C91B H91D 109.5 . . ?
C3B C91B H91D 109.5 . . ?
H91C C91B H91D 108.1 . . ?
C92B N91B C94B 107.5(9) . . ?
C92B N91B C91B 125.8(9) . . ?
C94B N91B C91B 126.8(9) . . ?
N91B C92B N92B 109.8(8) . . ?
N91B C92B H92B 125.1 . . ?
N92B C92B H92B 125.1 . . ?
C92B N92B C93B 107.0(8) . . ?
C92B N92B C95B 126.5(9) . . ?
C93B N92B C95B 126.5(9) . . ?
C94B C93B N92B 107.8(10) . . ?
C94B C93B H93B 126.1 . . ?
N92B C93B H93B 126.1 . . ?
C93B C94B N91B 108.0(10) . . ?
C93B C94B H94B 126.0 . . ?
N91B C94B H94B 126.0 . . ?
N92B C95B H95D 109.5 . . ?
N92B C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
N92B C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C11C O1C H1CA 109.5 . . ?
C16C C10C C42C 113.6(6) . . ?
C16C C10C H10E 108.9 . . ?
C42C C10C H10E 108.9 . . ?
C16C C10C H10F 108.9 . . ?
C42C C10C H10F 108.9 . . ?
H10E C10C H10F 107.7 . . ?
O1C C11C C12C 115.7(7) . . ?
O1C C11C C16C 122.4(8) . . ?
C12C C11C C16C 121.9(8) . . ?
C11C C12C C13C 119.6(7) . . ?
C11C C12C C20C 120.1(8) . . ?
C13C C12C C20C 120.2(8) . . ?
C12C C13C C14C 119.5(8) . . ?
C12C C13C H13C 120.2 . . ?
C14C C13C H13C 120.2 . . ?
C15C C14C C13C 119.6(8) . . ?
C15C C14C S1C 122.0(6) . . ?
C13C C14C S1C 118.4(7) . . ?
C14C C15C C16C 121.0(7) . . ?
C14C C15C H15C 119.5 . . ?
C16C C15C H15C 119.5 . . ?
C11C C16C C15C 118.3(8) . . ?
C11C C16C C10C 122.3(7) . . ?
C15C C16C C10C 119.4(7) . . ?
O13C S1C O12C 111.3(5) . . ?
O13C S1C O11C 113.1(4) . . ?
O12C S1C O11C 111.7(4) . . ?
O13C S1C C14C 107.4(4) . . ?
O12C S1C C14C 106.5(4) . . ?
O11C S1C C14C 106.4(4) . . ?
C21C O2C H2CA 109.5 . . ?
C26C C20C C12C 110.2(7) . . ?
C26C C20C H20E 109.6 . . ?
C12C C20C H20E 109.6 . . ?
C26C C20C H20F 109.6 . . ?
C12C C20C H20F 109.6 . . ?
H20E C20C H20F 108.1 . . ?
O2C C21C C26C 124.1(8) . . ?
O2C C21C C22C 115.9(9) . . ?
C26C C21C C22C 120.0(10) . . ?
C23C C22C C21C 119.9(11) . . ?
C23C C22C C30C 120.0(9) . . ?
C21C C22C C30C 120.1(10) . . ?
C24C C23C C22C 120.7(10) . . ?
C24C C23C H23C 119.7 . . ?
C22C C23C H23C 119.7 . . ?
C23C C24C C25C 120.4(11) . . ?
C23C C24C S2C 120.5(9) . . ?
C25C C24C S2C 119.1(10) . . ?
C26C C25C C24C 120.2(10) . . ?
C26C C25C H25C 119.9 . . ?
C24C C25C H25C 119.9 . . ?
C25C C26C C21C 118.9(9) . . ?
C25C C26C C20C 116.4(9) . . ?
C21C C26C C20C 124.7(9) . . ?
O22C S2C O21C 112.6(5) . . ?
O22C S2C O23C 109.4(6) . . ?
O21C S2C O23C 113.0(5) . . ?
O22C S2C C24C 108.2(5) . . ?
O21C S2C C24C 107.2(5) . . ?
O23C S2C C24C 106.1(6) . . ?
C31C O3C H3CA 109.5 . . ?
C36C C30C C22C 114.5(8) . . ?
C36C C30C H30E 108.6 . . ?
C22C C30C H30E 108.6 . . ?
C36C C30C H30F 108.6 . . ?
C22C C30C H30F 108.6 . . ?
H30E C30C H30F 107.6 . . ?
O3C C31C C36C 123.3(9) . . ?
O3C C31C C32C 114.4(8) . . ?
C36C C31C C32C 122.3(8) . . ?
C33C C32C C31C 118.3(8) . . ?
C33C C32C C40C 121.4(9) . . ?
C31C C32C C40C 120.3(8) . . ?
C34C C33C C32C 120.3(10) . . ?
C34C C33C H33C 119.8 . . ?
C32C C33C H33C 119.8 . . ?
C35C C34C C33C 119.9(8) . . ?
C35C C34C S3C 119.4(7) . . ?
C33C C34C S3C 120.6(8) . . ?
C34C C35C C36C 121.9(9) . . ?
C34C C35C H35C 119.0 . . ?
C36C C35C H35C 119.0 . . ?
C35C C36C C31C 117.2(10) . . ?
C35C C36C C30C 120.4(9) . . ?
C31C C36C C30C 122.4(9) . . ?
O35C S3C O34C 116.2(6) . . ?
O33C S3C O32C 113.6(6) . . ?
O33C S3C O31C 112.3(6) . . ?
O32C S3C O31C 109.4(6) . . ?
O35C S3C O36C 110.9(6) . . ?
O34C S3C O36C 110.5(6) . . ?
O33C S3C C34C 112.0(8) . . ?
O35C S3C C34C 108.5(8) . . ?
O34C S3C C34C 107.3(7) . . ?
O32C S3C C34C 103.4(6) . . ?
O31C S3C C34C 105.4(7) . . ?
O36C S3C C34C 102.5(7) . . ?
C41C O4C H4CA 109.5 . . ?
C32C C40C C46C 113.2(7) . . ?
C32C C40C H40E 108.9 . . ?
C46C C40C H40E 108.9 . . ?
C32C C40C H40F 108.9 . . ?
C46C C40C H40F 108.9 . . ?
H40E C40C H40F 107.8 . . ?
O4C C41C C42C 114.1(7) . . ?
O4C C41C C46C 124.5(7) . . ?
C42C C41C C46C 121.4(7) . . ?
C43C C42C C41C 119.9(7) . . ?
C43C C42C C10C 119.4(7) . . ?
C41C C42C C10C 120.7(7) . . ?
C42C C43C C44C 119.5(7) . . ?
C42C C43C H43C 120.2 . . ?
C44C C43C H43C 120.2 . . ?
C45C C44C C43C 120.4(7) . . ?
C45C C44C S4C 121.2(6) . . ?
C43C C44C S4C 118.4(5) . . ?
C44C C45C C46C 120.8(7) . . ?
C44C C45C H45C 119.6 . . ?
C46C C45C H45C 119.6 . . ?
C45C C46C C41C 117.9(7) . . ?
C45C C46C C40C 119.2(7) . . ?
C41C C46C C40C 123.0(7) . . ?
O42C S4C O43C 114.8(3) . . ?
O42C S4C O41C 111.5(3) . . ?
O43C S4C O41C 111.1(3) . . ?
O42C S4C C44C 106.9(3) . . ?
O43C S4C C44C 106.8(3) . . ?
O41C S4C C44C 105.0(3) . . ?
C51C O5C H5CA 109.5 . . ?
C56C C50C C82C 111.4(6) . . ?
C56C C50C H50E 109.3 . . ?
C82C C50C H50E 109.3 . . ?
C56C C50C H50F 109.3 . . ?
C82C C50C H50F 109.3 . . ?
H50E C50C H50F 108.0 . . ?
O5C C51C C56C 116.9(6) . . ?
O5C C51C C52C 121.1(7) . . ?
C56C C51C C52C 121.9(7) . . ?
C53C C52C C51C 117.3(7) . . ?
C53C C52C C60C 119.5(7) . . ?
C51C C52C C60C 123.1(7) . . ?
C54C C53C C52C 121.2(7) . . ?
C54C C53C H53C 119.4 . . ?
C52C C53C H53C 119.4 . . ?
C55C C54C C53C 120.0(7) . . ?
C55C C54C S5C 119.1(6) . . ?
C53C C54C S5C 120.8(6) . . ?
C54C C55C C56C 120.2(7) . . ?
C54C C55C H55C 119.9 . . ?
C56C C55C H55C 119.9 . . ?
C51C C56C C55C 119.3(7) . . ?
C51C C56C C50C 120.3(7) . . ?
C55C C56C C50C 120.4(7) . . ?
O53C S5C O52C 113.3(4) . . ?
O53C S5C O51C 112.0(4) . . ?
O52C S5C O51C 111.3(3) . . ?
O53C S5C C54C 107.2(4) . . ?
O52C S5C C54C 107.0(4) . . ?
O51C S5C C54C 105.6(4) . . ?
S5C O51C Gd2 149.9(4) . . ?
C61C O6C H6CA 109.5 . . ?
C52C C60C C66C 112.7(6) . . ?
C52C C60C H60E 109.1 . . ?
C66C C60C H60E 109.1 . . ?
C52C C60C H60F 109.1 . . ?
C66C C60C H60F 109.1 . . ?
H60E C60C H60F 107.8 . . ?
O6C C61C C66C 115.5(7) . . ?
O6C C61C C62C 123.1(7) . . ?
C66C C61C C62C 121.4(7) . . ?
C63C C62C C61C 117.3(7) . . ?
C63C C62C C70C 117.8(7) . . ?
C61C C62C C70C 124.8(7) . . ?
C62C C63C C64C 121.4(7) . . ?
C62C C63C H63C 119.3 . . ?
C64C C63C H63C 119.3 . . ?
C65C C64C C63C 120.9(7) . . ?
C65C C64C S6C 121.8(6) . . ?
C63C C64C S6C 117.1(6) . . ?
C64C C65C C66C 119.6(7) . . ?
C64C C65C H65C 120.2 . . ?
C66C C65C H65C 120.2 . . ?
C65C C66C C61C 119.2(7) . . ?
C65C C66C C60C 119.6(7) . . ?
C61C C66C C60C 121.2(7) . . ?
O62C S6C O63C 114.2(6) . . ?
O64C S6C O66C 114.1(6) . . ?
O64C S6C O65C 113.3(6) . . ?
O66C S6C O65C 111.2(6) . . ?
O62C S6C O61C 112.2(5) . . ?
O63C S6C O61C 111.1(5) . . ?
O64C S6C C64C 108.1(6) . . ?
O62C S6C C64C 105.1(5) . . ?
O63C S6C C64C 107.6(5) . . ?
O66C S6C C64C 104.5(5) . . ?
O65C S6C C64C 104.7(6) . . ?
O61C S6C C64C 106.1(6) . . ?
C71C O7C H7CA 109.5 . . ?
C76C C70C C62C 110.4(6) . . ?
C76C C70C H70E 109.6 . . ?
C62C C70C H70E 109.6 . . ?
C76C C70C H70F 109.6 . . ?
C62C C70C H70F 109.6 . . ?
H70E C70C H70F 108.1 . . ?
O7C C71C C72C 122.8(6) . . ?
O7C C71C C76C 116.5(6) . . ?
C72C C71C C76C 120.7(7) . . ?
C73C C72C C71C 119.3(7) . . ?
C73C C72C C80C 119.4(7) . . ?
C71C C72C C80C 121.2(7) . . ?
C72C C73C C74C 119.6(7) . . ?
C72C C73C H73C 120.2 . . ?
C74C C73C H73C 120.2 . . ?
C73C C74C C75C 121.2(7) . . ?
C73C C74C S7C 120.6(6) . . ?
C75C C74C S7C 118.1(6) . . ?
C76C C75C C74C 119.6(7) . . ?
C76C C75C H75C 120.2 . . ?
C74C C75C H75C 120.2 . . ?
C75C C76C C71C 119.6(7) . . ?
C75C C76C C70C 120.7(7) . . ?
C71C C76C C70C 119.7(7) . . ?
O71C S7C O73C 112.4(3) . . ?
O71C S7C O72C 113.2(4) . . ?
O73C S7C O72C 111.2(4) . . ?
O71C S7C C74C 106.5(4) . . ?
O73C S7C C74C 106.3(3) . . ?
O72C S7C C74C 106.8(3) . . ?
C81C O8C H8CA 109.5 . . ?
C72C C80C C86C 109.6(6) . . ?
C72C C80C H80E 109.7 . . ?
C86C C80C H80E 109.7 . . ?
C72C C80C H80F 109.7 . . ?
C86C C80C H80F 109.7 . . ?
H80E C80C H80F 108.2 . . ?
O8C C81C C86C 117.8(7) . . ?
O8C C81C C82C 121.2(6) . . ?
C86C C81C C82C 121.0(6) . . ?
C83C C82C C81C 119.6(6) . . ?
C83C C82C C50C 117.8(6) . . ?
C81C C82C C50C 122.6(6) . . ?
C84C C83C C82C 119.8(7) . . ?
C84C C83C H83C 120.1 . . ?
C82C C83C H83C 120.1 . . ?
C83C C84C C85C 120.6(7) . . ?
C83C C84C S8C 119.1(6) . . ?
C85C C84C S8C 120.3(6) . . ?
C86C C85C C84C 119.6(7) . . ?
C86C C85C H85C 120.2 . . ?
C84C C85C H85C 120.2 . . ?
C81C C86C C85C 119.3(7) . . ?
C81C C86C C80C 121.8(6) . . ?
C85C C86C C80C 118.5(6) . . ?
O82C S8C O83C 113.7(4) . . ?
O82C S8C O81C 112.6(4) . . ?
O83C S8C O81C 112.8(4) . . ?
O82C S8C C84C 105.2(4) . . ?
O83C S8C C84C 105.3(3) . . ?
O81C S8C C84C 106.4(4) . . ?
C6C C1C C2C 118.9(9) . . ?
C6C C1C C01C 120.3(9) . . ?
C2C C1C C01C 120.9(8) . . ?
C1C C2C C3C 121.0(8) . . ?
C1C C2C H2C 119.5 . . ?
C3C C2C H2C 119.5 . . ?
C4C C3C C2C 119.2(9) . . ?
C4C C3C C91C 120.0(9) . . ?
C2C C3C C91C 120.8(8) . . ?
C3C C4C C5C 119.8(9) . . ?
C3C C4C H4C 120.1 . . ?
C5C C4C H4C 120.1 . . ?
C6C C5C C4C 119.6(9) . . ?
C6C C5C H5C 120.2 . . ?
C4C C5C H5C 120.2 . . ?
C5C C6C C1C 121.5(9) . . ?
C5C C6C H6C 119.2 . . ?
C1C C6C H6C 119.2 . . ?
N01C C01C C1C 110.6(6) . . ?
N01C C01C H01E 109.5 . . ?
C1C C01C H01E 109.5 . . ?
N01C C01C H01F 109.5 . . ?
C1C C01C H01F 109.5 . . ?
H01E C01C H01F 108.1 . . ?
C02C N01C C04C 108.0(7) . . ?
C02C N01C C01C 126.3(7) . . ?
C04C N01C C01C 125.7(7) . . ?
N02C C02C N01C 109.6(8) . . ?
N02C C02C H02C 125.2 . . ?
N01C C02C H02C 125.2 . . ?
C02C N02C C03C 108.2(7) . . ?
C02C N02C C05C 125.9(8) . . ?
C03C N02C C05C 125.8(7) . . ?
C04C C03C N02C 107.3(7) . . ?
C04C C03C H03C 126.3 . . ?
N02C C03C H03C 126.3 . . ?
C03C C04C N01C 106.8(8) . . ?
C03C C04C H04C 126.6 . . ?
N01C C04C H04C 126.6 . . ?
N02C C05C H05G 109.5 . . ?
N02C C05C H05H 109.5 . . ?
H05G C05C H05H 109.5 . . ?
N02C C05C H05I 109.5 . . ?
H05G C05C H05I 109.5 . . ?
H05H C05C H05I 109.5 . . ?
C3C C91C N91C 112.2(7) . . ?
C3C C91C H91E 109.2 . . ?
N91C C91C H91E 109.2 . . ?
C3C C91C H91F 109.2 . . ?
N91C C91C H91F 109.2 . . ?
H91E C91C H91F 107.9 . . ?
C92C N91C C94C 108.8(9) . . ?
C92C N91C C91C 125.8(8) . . ?
C94C N91C C91C 125.4(9) . . ?
N91C C92C N92C 108.2(9) . . ?
N91C C92C H92C 125.9 . . ?
N92C C92C H92C 125.9 . . ?
C93C N92C C92C 108.5(9) . . ?
C93C N92C C95C 125.7(10) . . ?
C92C N92C C95C 125.8(11) . . ?
N92C C93C C94C 108.9(11) . . ?
N92C C93C H93C 125.6 . . ?
C94C C93C H93C 125.6 . . ?
C93C C94C N91C 105.6(12) . . ?
C93C C94C H94C 127.2 . . ?
N91C C94C H94C 127.2 . . ?
N92C C95C H95G 109.5 . . ?
N92C C95C H95H 109.5 . . ?
H95G C95C H95H 109.5 . . ?
N92C C95C H95I 109.5 . . ?
H95G C95C H95I 109.5 . . ?
H95H C95C H95I 109.5 . . ?
C141 P1 C121 110.1(4) . . ?
C141 P1 C111 106.9(5) . . ?
C121 P1 C111 110.1(5) . . ?
C141 P1 C131 108.7(4) . . ?
C121 P1 C131 107.2(4) . . ?
C111 P1 C131 113.8(4) . . ?
C112 C111 C116 120.2(9) . . ?
C112 C111 P1 119.6(8) . . ?
C116 C111 P1 119.7(7) . . ?
C113 C112 C111 118.9(9) . . ?
C113 C112 H112 120.5 . . ?
C111 C112 H112 120.5 . . ?
C114 C113 C112 121.4(8) . . ?
C114 C113 H113 119.3 . . ?
C112 C113 H113 119.3 . . ?
C113 C114 C115 120.0(9) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 118.6(10) . . ?
C116 C115 H115 120.7 . . ?
C114 C115 H115 120.7 . . ?
C115 C116 C111 120.8(9) . . ?
C115 C116 H116 119.6 . . ?
C111 C116 H116 119.6 . . ?
C126 C121 C122 120.3(8) . . ?
C126 C121 P1 119.0(7) . . ?
C122 C121 P1 120.3(7) . . ?
C123 C122 C121 119.9(8) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C122 C123 C124 119.6(9) . . ?
C122 C123 H123 120.2 . . ?
C124 C123 H123 120.2 . . ?
C125 C124 C123 120.9(8) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C124 C125 C126 119.4(8) . . ?
C124 C125 H125 120.3 . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C125 119.9(8) . . ?
C121 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C132 C131 C136 119.9(8) . . ?
C132 C131 P1 119.4(7) . . ?
C136 C131 P1 120.5(7) . . ?
C131 C132 C133 119.1(8) . . ?
C131 C132 H132 120.4 . . ?
C133 C132 H132 120.4 . . ?
C134 C133 C132 119.7(8) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
C133 C134 C135 121.8(8) . . ?
C133 C134 H134 119.1 . . ?
C135 C134 H134 119.1 . . ?
C134 C135 C136 120.4(9) . . ?
C134 C135 H135 119.8 . . ?
C136 C135 H135 119.8 . . ?
C135 C136 C131 119.1(8) . . ?
C135 C136 H136 120.5 . . ?
C131 C136 H136 120.5 . . ?
C146 C141 C142 120.8(9) . . ?
C146 C141 P1 121.1(7) . . ?
C142 C141 P1 117.9(8) . . ?
C143 C142 C141 117.5(11) . . ?
C143 C142 H142 121.2 . . ?
C141 C142 H142 121.2 . . ?
C144 C143 C142 121.5(10) . . ?
C144 C143 H143 119.3 . . ?
C142 C143 H143 119.3 . . ?
C143 C144 C145 121.4(11) . . ?
C143 C144 H144 119.3 . . ?
C145 C144 H144 119.3 . . ?
C146 C145 C144 117.2(11) . . ?
C146 C145 H145 121.4 . . ?
C144 C145 H145 121.4 . . ?
C141 C146 C145 121.6(9) . . ?
C141 C146 H146 119.2 . . ?
C145 C146 H146 119.2 . . ?
C221 P2 C211 110.1(4) . . ?
C221 P2 C241 110.9(4) . . ?
C211 P2 C241 107.1(4) . . ?
C221 P2 C231 106.3(4) . . ?
C211 P2 C231 113.3(4) . . ?
C241 P2 C231 109.1(3) . . ?
C216 C211 C212 119.9(7) . . ?
C216 C211 P2 119.7(6) . . ?
C212 C211 P2 119.9(6) . . ?
C213 C212 C211 119.3(7) . . ?
C213 C212 H212 120.4 . . ?
C211 C212 H212 120.4 . . ?
C214 C213 C212 120.4(8) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C213 C214 C215 120.0(8) . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C216 C215 C214 120.1(8) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C211 120.2(8) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C226 C221 C222 121.0(8) . . ?
C226 C221 P2 118.9(6) . . ?
C222 C221 P2 119.7(7) . . ?
C223 C222 C221 118.8(9) . . ?
C223 C222 H222 120.6 . . ?
C221 C222 H222 120.6 . . ?
C224 C223 C222 119.5(9) . . ?
C224 C223 H223 120.2 . . ?
C222 C223 H223 120.2 . . ?
C225 C224 C223 122.1(8) . . ?
C225 C224 H224 118.9 . . ?
C223 C224 H224 118.9 . . ?
C224 C225 C226 119.1(9) . . ?
C224 C225 H225 120.5 . . ?
C226 C225 H225 120.5 . . ?
C225 C226 C221 119.4(8) . . ?
C225 C226 H226 120.3 . . ?
C221 C226 H226 120.3 . . ?
C232 C231 C236 119.7(7) . . ?
C232 C231 P2 119.3(6) . . ?
C236 C231 P2 121.0(6) . . ?
C231 C232 C233 120.2(7) . . ?
C231 C232 H232 119.9 . . ?
C233 C232 H232 119.9 . . ?
C234 C233 C232 119.4(8) . . ?
C234 C233 H233 120.3 . . ?
C232 C233 H233 120.3 . . ?
C233 C234 C235 120.4(8) . . ?
C233 C234 H234 119.8 . . ?
C235 C234 H234 119.8 . . ?
C236 C235 C234 120.4(8) . . ?
C236 C235 H235 119.8 . . ?
C234 C235 H235 119.8 . . ?
C235 C236 C231 119.8(8) . . ?
C235 C236 H236 120.1 . . ?
C231 C236 H236 120.1 . . ?
C242 C241 C246 120.6(7) . . ?
C242 C241 P2 119.2(6) . . ?
C246 C241 P2 120.1(6) . . ?
C241 C242 C243 119.6(7) . . ?
C241 C242 H242 120.2 . . ?
C243 C242 H242 120.2 . . ?
C244 C243 C242 119.9(8) . . ?
C244 C243 H243 120.1 . . ?
C242 C243 H243 120.1 . . ?
C243 C244 C245 119.9(8) . . ?
C243 C244 H244 120.0 . . ?
C245 C244 H244 120.0 . . ?
C246 C245 C244 120.3(8) . . ?
C246 C245 H245 119.9 . . ?
C244 C245 H245 119.9 . . ?
C245 C246 C241 119.7(7) . . ?
C245 C246 H246 120.2 . . ?
C241 C246 H246 120.2 . . ?
C311 P3 C341 106.8(4) . . ?
C311 P3 C321 110.6(4) . . ?
C341 P3 C321 110.1(4) . . ?
C311 P3 C331 114.6(4) . . ?
C341 P3 C331 108.6(4) . . ?
C321 P3 C331 106.1(4) . . ?
C312 C311 C316 118.7(8) . . ?
C312 C311 P3 119.9(6) . . ?
C316 C311 P3 120.8(7) . . ?
C313 C312 C311 120.0(8) . . ?
C313 C312 H312 120.0 . . ?
C311 C312 H312 120.0 . . ?
C312 C313 C314 120.4(9) . . ?
C312 C313 H313 119.8 . . ?
C314 C313 H313 119.8 . . ?
C315 C314 C313 119.8(9) . . ?
C315 C314 H314 120.1 . . ?
C313 C314 H314 120.1 . . ?
C316 C315 C314 119.8(10) . . ?
C316 C315 H315 120.1 . . ?
C314 C315 H315 120.1 . . ?
C315 C316 C311 121.3(10) . . ?
C315 C316 H316 119.4 . . ?
C311 C316 H316 119.4 . . ?
C322 C321 C326 120.1(8) . . ?
C322 C321 P3 118.5(6) . . ?
C326 C321 P3 120.5(7) . . ?
C321 C322 C323 120.3(8) . . ?
C321 C322 H322 119.8 . . ?
C323 C322 H322 119.8 . . ?
C324 C323 C322 119.0(9) . . ?
C324 C323 H323 120.5 . . ?
C322 C323 H323 120.5 . . ?
C323 C324 C325 121.7(9) . . ?
C323 C324 H324 119.1 . . ?
C325 C324 H324 119.1 . . ?
C326 C325 C324 118.5(9) . . ?
C326 C325 H325 120.8 . . ?
C324 C325 H325 120.8 . . ?
C325 C326 C321 120.3(10) . . ?
C325 C326 H326 119.9 . . ?
C321 C326 H326 119.9 . . ?
C332 C331 C336 119.7(7) . . ?
C332 C331 P3 119.9(6) . . ?
C336 C331 P3 120.3(6) . . ?
C331 C332 C333 120.2(7) . . ?
C331 C332 H332 119.9 . . ?
C333 C332 H332 119.9 . . ?
C334 C333 C332 119.9(8) . . ?
C334 C333 H333 120.0 . . ?
C332 C333 H333 120.0 . . ?
C333 C334 C335 120.6(8) . . ?
C333 C334 H334 119.7 . . ?
C335 C334 H334 119.7 . . ?
C334 C335 C336 120.6(8) . . ?
C334 C335 H335 119.7 . . ?
C336 C335 H335 119.7 . . ?
C335 C336 C331 119.0(8) . . ?
C335 C336 H336 120.5 . . ?
C331 C336 H336 120.5 . . ?
C342 C341 C346 120.5(7) . . ?
C342 C341 P3 119.6(6) . . ?
C346 C341 P3 119.8(6) . . ?
C341 C342 C343 119.6(8) . . ?
C341 C342 H342 120.2 . . ?
C343 C342 H342 120.2 . . ?
C344 C343 C342 119.9(8) . . ?
C344 C343 H343 120.1 . . ?
C342 C343 H343 120.1 . . ?
C343 C344 C345 120.8(9) . . ?
C343 C344 H344 119.6 . . ?
C345 C344 H344 119.6 . . ?
C344 C345 C346 119.9(8) . . ?
C344 C345 H345 120.0 . . ?
C346 C345 H345 120.0 . . ?
C345 C346 C341 119.2(8) . . ?
C345 C346 H346 120.4 . . ?
C341 C346 H346 120.4 . . ?
O6B Na1 O71B 134.5(3) . 3_666 ?
O6B Na1 O32A 110.7(3) . 2_645 ?
O71B Na1 O32A 105.8(3) 3_666 2_645 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C11A C12A C13A 175.8(8) . . . . ?
C16A C11A C12A C13A -3.4(13) . . . . ?
O1A C11A C12A C20A -5.7(12) . . . . ?
C16A C11A C12A C20A 175.1(8) . . . . ?
C11A C12A C13A C14A 2.7(14) . . . . ?
C20A C12A C13A C14A -175.8(8) . . . . ?
C12A C13A C14A C15A -0.7(14) . . . . ?
C12A C13A C14A S1A 178.6(7) . . . . ?
C13A C14A C15A C16A -0.6(13) . . . . ?
S1A C14A C15A C16A -179.9(6) . . . . ?
C14A C15A C16A C11A 0.0(12) . . . . ?
C14A C15A C16A C10A 179.3(7) . . . . ?
O1A C11A C16A C15A -177.1(7) . . . . ?
C12A C11A C16A C15A 2.0(12) . . . . ?
O1A C11A C16A C10A 3.6(12) . . . . ?
C12A C11A C16A C10A -177.2(8) . . . . ?
C42A C10A C16A C15A -107.4(9) . . . . ?
C42A C10A C16A C11A 71.9(10) . . . . ?
C13A C14A S1A O13A 80.9(10) . . . . ?
C15A C14A S1A O13A -99.7(10) . . . . ?
C13A C14A S1A O12A -37.9(10) . . . . ?
C15A C14A S1A O12A 141.4(8) . . . . ?
C13A C14A S1A O11A -156.4(9) . . . . ?
C15A C14A S1A O11A 22.9(9) . . . . ?
O13A S1A O11A Gd4 -113.2(11) . . . . ?
O12A S1A O11A Gd4 12.4(11) . . . . ?
C14A S1A O11A Gd4 128.0(8) . . . . ?
C13A C12A C20A C26A 103.0(11) . . . . ?
C11A C12A C20A C26A -75.5(12) . . . . ?
C26A C21A C22A C23A -2.8(12) . . . . ?
O2A C21A C22A C23A 179.3(7) . . . . ?
C26A C21A C22A C30A 176.2(7) . . . . ?
O2A C21A C22A C30A -1.6(11) . . . . ?
C21A C22A C23A C24A 1.3(12) . . . . ?
C30A C22A C23A C24A -177.7(7) . . . . ?
C22A C23A C24A C25A 0.1(12) . . . . ?
C22A C23A C24A S2A 178.0(6) . . . . ?
C23A C24A C25A C26A -0.1(12) . . . . ?
S2A C24A C25A C26A -178.0(6) . . . . ?
O2A C21A C26A C25A -179.6(8) . . . . ?
C22A C21A C26A C25A 2.8(12) . . . . ?
O2A C21A C26A C20A 1.4(13) . . . . ?
C22A C21A C26A C20A -176.2(8) . . . . ?
C24A C25A C26A C21A -1.3(12) . . . . ?
C24A C25A C26A C20A 177.7(8) . . . . ?
C12A C20A C26A C21A 109.3(11) . . . . ?
C12A C20A C26A C25A -69.7(11) . . . . ?
C25A C24A S2A O23A 156.7(7) . . . . ?
C23A C24A S2A O23A -21.1(8) . . . . ?
C25A C24A S2A O22A 35.2(8) . . . . ?
C23A C24A S2A O22A -142.7(7) . . . . ?
C25A C24A S2A O21A -83.0(8) . . . . ?
C23A C24A S2A O21A 99.1(7) . . . . ?
O23A S2A O21A Gd1 -102.8(6) . . . . ?
O22A S2A O21A Gd1 25.3(7) . . . . ?
C24A S2A O21A Gd1 141.4(5) . . . . ?
C23A C22A C30A C36A 78.9(10) . . . . ?
C21A C22A C30A C36A -100.1(9) . . . . ?
O3A C31A C32A C33A 175.7(8) . . . . ?
C36A C31A C32A C33A -5.7(13) . . . . ?
O3A C31A C32A C40A -2.2(13) . . . . ?
C36A C31A C32A C40A 176.4(8) . . . . ?
C31A C32A C33A C34A 2.2(12) . . . . ?
C40A C32A C33A C34A -179.9(8) . . . . ?
C32A C33A C34A C35A 1.6(12) . . . . ?
C32A C33A C34A S3A -175.6(6) . . . . ?
C33A C34A C35A C36A -2.0(13) . . . . ?
S3A C34A C35A C36A 175.3(6) . . . . ?
C34A C35A C36A C31A -1.4(12) . . . . ?
C34A C35A C36A C30A -178.1(8) . . . . ?
O3A C31A C36A C35A -176.3(8) . . . . ?
C32A C31A C36A C35A 5.3(13) . . . . ?
O3A C31A C36A C30A 0.4(14) . . . . ?
C32A C31A C36A C30A -178.1(8) . . . . ?
C22A C30A C36A C35A -118.5(9) . . . . ?
C22A C30A C36A C31A 64.9(11) . . . . ?
C35A C34A S3A O31A -176.0(7) . . . . ?
C33A C34A S3A O31A 1.3(8) . . . . ?
C35A C34A S3A O32A -55.6(7) . . . . ?
C33A C34A S3A O32A 121.7(7) . . . . ?
C35A C34A S3A O33A 62.4(8) . . . . ?
C33A C34A S3A O33A -120.3(7) . . . . ?
O31A S3A O32A Na1 -110.8(6) . . . 2_655 ?
O33A S3A O32A Na1 17.5(8) . . . 2_655 ?
C34A S3A O32A Na1 133.3(6) . . . 2_655 ?
C31A C32A C40A C46A -69.0(11) . . . . ?
C33A C32A C40A C46A 113.2(9) . . . . ?
O4A C41A C42A C43A 176.3(7) . . . . ?
C46A C41A C42A C43A -4.1(11) . . . . ?
O4A C41A C42A C10A -1.7(10) . . . . ?
C46A C41A C42A C10A 177.9(7) . . . . ?
C16A C10A C42A C43A 82.3(10) . . . . ?
C16A C10A C42A C41A -99.7(9) . . . . ?
C41A C42A C43A C44A 1.2(11) . . . . ?
C10A C42A C43A C44A 179.2(7) . . . . ?
C42A C43A C44A C45A 1.8(12) . . . . ?
C42A C43A C44A S4A 179.4(6) . . . . ?
C43A C44A C45A C46A -2.1(12) . . . . ?
S4A C44A C45A C46A -179.6(6) . . . . ?
C44A C45A C46A C41A -0.7(12) . . . . ?
C44A C45A C46A C40A 178.4(7) . . . . ?
O4A C41A C46A C45A -176.6(7) . . . . ?
C42A C41A C46A C45A 3.8(11) . . . . ?
O4A C41A C46A C40A 4.3(12) . . . . ?
C42A C41A C46A C40A -175.3(7) . . . . ?
C32A C40A C46A C45A -74.2(10) . . . . ?
C32A C40A C46A C41A 104.8(9) . . . . ?
C43A C44A S4A O41A 34.2(8) . . . . ?
C45A C44A S4A O41A -148.3(7) . . . . ?
C43A C44A S4A O43A -86.0(7) . . . . ?
C45A C44A S4A O43A 91.5(8) . . . . ?
C43A C44A S4A O42A 153.7(7) . . . . ?
C45A C44A S4A O42A -28.8(8) . . . . ?
O5A C51A C52A C53A -179.6(9) . . . . ?
C56A C51A C52A C53A 2.9(15) . . . . ?
O5A C51A C52A C60A -4.7(15) . . . . ?
C56A C51A C52A C60A 177.8(9) . . . . ?
C51A C52A C53A C54A -1.0(15) . . . . ?
C60A C52A C53A C54A -176.0(9) . . . . ?
C52A C53A C54A C55A -0.7(15) . . . . ?
C52A C53A C54A S5A 175.2(8) . . . . ?
C53A C54A C55A C56A 0.4(13) . . . . ?
S5A C54A C55A C56A -175.4(6) . . . . ?
C54A C55A C56A C51A 1.4(12) . . . . ?
C54A C55A C56A C50A 179.4(7) . . . . ?
O5A C51A C56A C55A 179.2(7) . . . . ?
C52A C51A C56A C55A -3.1(13) . . . . ?
O5A C51A C56A C50A 1.2(11) . . . . ?
C52A C51A C56A C50A 178.8(8) . . . . ?
C82A C50A C56A C55A -100.9(8) . . . . ?
C82A C50A C56A C51A 77.1(9) . . . . ?
C53A C54A S5A O55A 155.6(9) . . . . ?
C55A C54A S5A O55A -28.5(9) . . . . ?
C53A C54A S5A O54A 34.2(10) . . . . ?
C55A C54A S5A O54A -150.0(8) . . . . ?
C53A C54A S5A O56A -84.9(9) . . . . ?
C55A C54A S5A O56A 91.0(9) . . . . ?
C53A C54A S5A O51A 11.1(10) . . . . ?
C55A C54A S5A O51A -173.0(8) . . . . ?
C53A C54A S5A O53A -110.1(9) . . . . ?
C55A C54A S5A O53A 65.8(9) . . . . ?
C53A C54A S5A O52A 131.1(9) . . . . ?
C55A C54A S5A O52A -53.0(9) . . . . ?
C51A C52A C60A C66A -73.8(13) . . . . ?
C53A C52A C60A C66A 101.1(10) . . . . ?
O6A C61A C62A C63A 177.5(8) . . . . ?
C66A C61A C62A C63A -4.4(11) . . . . ?
O6A C61A C62A C70A -5.0(12) . . . . ?
C66A C61A C62A C70A 173.1(7) . . . . ?
C61A C62A C63A C64A 1.3(12) . . . . ?
C70A C62A C63A C64A -176.3(8) . . . . ?
C62A C63A C64A C65A 2.3(14) . . . . ?
C62A C63A C64A S6A -174.5(7) . . . . ?
C63A C64A C65A C66A -2.8(14) . . . . ?
S6A C64A C65A C66A 174.0(7) . . . . ?
C64A C65A C66A C61A -0.4(13) . . . . ?
C64A C65A C66A C60A -179.9(8) . . . . ?
O6A C61A C66A C65A -177.6(7) . . . . ?
C62A C61A C66A C65A 4.0(12) . . . . ?
O6A C61A C66A C60A 1.8(10) . . . . ?
C62A C61A C66A C60A -176.5(7) . . . . ?
C52A C60A C66A C65A -79.6(11) . . . . ?
C52A C60A C66A C61A 100.9(10) . . . . ?
C65A C64A S6A O61A 121.8(9) . . . . ?
C63A C64A S6A O61A -61.3(9) . . . . ?
C65A C64A S6A O64A 83.3(12) . . . . ?
C63A C64A S6A O64A -99.8(11) . . . . ?
C65A C64A S6A O62A -1.2(10) . . . . ?
C63A C64A S6A O62A 175.8(8) . . . . ?
C65A C64A S6A O63A -119.0(9) . . . . ?
C63A C64A S6A O63A 57.9(10) . . . . ?
C65A C64A S6A O65A -38.7(12) . . . . ?
C63A C64A S6A O65A 138.2(11) . . . . ?
C65A C64A S6A O66A -153.8(10) . . . . ?
C63A C64A S6A O66A 23.1(11) . . . . ?
O61A S6A O62A Gd5 151.9(12) . . . 4_575 ?
O63A S6A O62A Gd5 26.5(16) . . . 4_575 ?
C64A S6A O62A Gd5 -90.6(13) . . . 4_575 ?
C63A C62A C70A C76A 75.2(9) . . . . ?
C61A C62A C70A C76A -102.3(9) . . . . ?
O7A C71A C72A C73A -179.6(7) . . . . ?
C76A C71A C72A C73A 0.3(10) . . . . ?
O7A C71A C72A C80A -2.4(11) . . . . ?
C76A C71A C72A C80A 177.4(6) . . . . ?
C71A C72A C73A C74A -0.1(11) . . . . ?
C80A C72A C73A C74A -177.3(7) . . . . ?
C72A C73A C74A C75A 0.3(11) . . . . ?
C72A C73A C74A S7A 179.5(6) . . . . ?
C73A C74A C75A C76A -0.6(12) . . . . ?
S7A C74A C75A C76A -179.9(6) . . . . ?
C74A C75A C76A C71A 0.7(11) . . . . ?
C74A C75A C76A C70A 178.6(7) . . . . ?
O7A C71A C76A C75A 179.3(7) . . . . ?
C72A C71A C76A C75A -0.6(11) . . . . ?
O7A C71A C76A C70A 1.4(10) . . . . ?
C72A C71A C76A C70A -178.5(7) . . . . ?
C62A C70A C76A C75A -93.4(9) . . . . ?
C62A C70A C76A C71A 84.5(9) . . . . ?
C75A C74A S7A O74A 171.1(8) . . . . ?
C73A C74A S7A O74A -8.2(9) . . . . ?
C75A C74A S7A O72A -51.9(9) . . . . ?
C73A C74A S7A O72A 128.8(8) . . . . ?
C75A C74A S7A O76A 44.0(8) . . . . ?
C73A C74A S7A O76A -135.2(8) . . . . ?
C75A C74A S7A O73A 74.0(9) . . . . ?
C73A C74A S7A O73A -105.2(8) . . . . ?
C75A C74A S7A O71A -173.2(8) . . . . ?
C73A C74A S7A O71A 7.5(9) . . . . ?
C75A C74A S7A O75A -69.5(8) . . . . ?
C73A C74A S7A O75A 111.2(8) . . . . ?
C73A C72A C80A C86A 93.7(8) . . . . ?
C71A C72A C80A C86A -83.4(8) . . . . ?
O8A C81A C82A C83A 179.7(6) . . . . ?
C86A C81A C82A C83A 1.5(10) . . . . ?
O8A C81A C82A C50A -3.2(11) . . . . ?
C86A C81A C82A C50A 178.5(6) . . . . ?
C56A C50A C82A C83A 74.3(9) . . . . ?
C56A C50A C82A C81A -102.7(8) . . . . ?
C81A C82A C83A C84A -2.7(10) . . . . ?
C50A C82A C83A C84A -179.9(6) . . . . ?
C82A C83A C84A C85A 1.7(10) . . . . ?
C82A C83A C84A S8A -177.3(5) . . . . ?
C83A C84A C85A C86A 0.6(10) . . . . ?
S8A C84A C85A C86A 179.6(5) . . . . ?
C84A C85A C86A C81A -1.8(10) . . . . ?
C84A C85A C86A C80A 172.9(6) . . . . ?
O8A C81A C86A C85A -177.6(6) . . . . ?
C82A C81A C86A C85A 0.7(10) . . . . ?
O8A C81A C86A C80A 7.8(9) . . . . ?
C82A C81A C86A C80A -173.9(6) . . . . ?
C72A C80A C86A C85A -75.7(8) . . . . ?
C72A C80A C86A C81A 98.9(7) . . . . ?
C83A C84A S8A O81A -158.4(6) . . . . ?
C85A C84A S8A O81A 22.6(7) . . . . ?
C83A C84A S8A O82A -38.2(7) . . . . ?
C85A C84A S8A O82A 142.8(6) . . . . ?
C83A C84A S8A O83A 81.2(6) . . . . ?
C85A C84A S8A O83A -97.7(6) . . . . ?
C6A C1A C2A C3A 0.0(12) . . . . ?
C01A C1A C2A C3A 179.3(7) . . . . ?
C1A C2A C3A C4A 0.7(12) . . . . ?
C1A C2A C3A C91A -179.3(8) . . . . ?
C2A C3A C4A C5A 1.0(14) . . . . ?
C91A C3A C4A C5A -179.0(9) . . . . ?
C3A C4A C5A C6A -3.4(15) . . . . ?
C2A C1A C6A C5A -2.4(15) . . . . ?
C01A C1A C6A C5A 178.3(9) . . . . ?
C4A C5A C6A C1A 4.2(16) . . . . ?
C6A C1A C01A N01A 101.0(11) . . . . ?
C2A C1A C01A N01A -78.3(10) . . . . ?
C1A C01A N01A C02A 112.7(10) . . . . ?
C1A C01A N01A C04A -66.9(11) . . . . ?
C04A N01A C02A N02A 0.2(10) . . . . ?
C01A N01A C02A N02A -179.5(8) . . . . ?
N01A C02A N02A C03A 0.1(11) . . . . ?
N01A C02A N02A C05A 176.3(10) . . . . ?
C02A N02A C03A C04A -0.3(11) . . . . ?
C05A N02A C03A C04A -176.4(10) . . . . ?
N02A C03A C04A N01A 0.4(11) . . . . ?
C02A N01A C04A C03A -0.4(11) . . . . ?
C01A N01A C04A C03A 179.3(8) . . . . ?
C2A C3A C91A N91A -72.3(12) . . . . ?
C4A C3A C91A N91A 107.7(10) . . . . ?
C3A C91A N91A C92A 117.8(11) . . . . ?
C3A C91A N91A C94A -59.6(15) . . . . ?
C94A N91A C92A N92A -1.8(11) . . . . ?
C91A N91A C92A N92A -179.7(8) . . . . ?
N91A C92A N92A C93A -0.1(12) . . . . ?
N91A C92A N92A C95A 179.3(9) . . . . ?
C92A N92A C93A C94A 2.1(15) . . . . ?
C95A N92A C93A C94A -177.3(11) . . . . ?
N92A C93A C94A N91A -3.3(17) . . . . ?
C92A N91A C94A C93A 3.1(15) . . . . ?
C91A N91A C94A C93A -179.0(11) . . . . ?
C16B C11B C12B C13B -2.7(12) . . . . ?
O1B C11B C12B C13B 177.2(7) . . . . ?
C16B C11B C12B C20B 175.8(8) . . . . ?
O1B C11B C12B C20B -4.3(11) . . . . ?
C11B C12B C13B C14B 2.2(12) . . . . ?
C20B C12B C13B C14B -176.4(7) . . . . ?
C12B C13B C14B C15B -0.4(12) . . . . ?
C12B C13B C14B S1B -179.2(6) . . . . ?
C13B C14B C15B C16B -0.8(12) . . . . ?
S1B C14B C15B C16B 177.9(6) . . . . ?
O1B C11B C16B C15B -178.4(8) . . . . ?
C12B C11B C16B C15B 1.5(12) . . . . ?
O1B C11B C16B C10B 3.3(13) . . . . ?
C12B C11B C16B C10B -176.8(8) . . . . ?
C14B C15B C16B C11B 0.3(12) . . . . ?
C14B C15B C16B C10B 178.7(7) . . . . ?
C42B C10B C16B C11B 72.2(12) . . . . ?
C42B C10B C16B C15B -106.1(9) . . . . ?
C15B C14B S1B O13B -122.1(8) . . . . ?
C13B C14B S1B O13B 56.6(8) . . . . ?
C15B C14B S1B O11B 0.4(8) . . . . ?
C13B C14B S1B O11B 179.2(7) . . . . ?
C15B C14B S1B O12B 120.9(8) . . . . ?
C13B C14B S1B O12B -60.4(8) . . . . ?
C13B C12B C20B C26B 102.4(10) . . . . ?
C11B C12B C20B C26B -76.1(10) . . . . ?
O2B C21B C22B C23B -179.0(9) . . . . ?
C26B C21B C22B C23B -0.7(15) . . . . ?
O2B C21B C22B C30B -2.0(14) . . . . ?
C26B C21B C22B C30B 176.3(9) . . . . ?
C21B C22B C23B C24B -0.8(14) . . . . ?
C30B C22B C23B C24B -177.8(9) . . . . ?
C22B C23B C24B C25B 0.6(13) . . . . ?
C22B C23B C24B S2B 178.7(7) . . . . ?
C23B C24B C25B C26B 1.0(13) . . . . ?
S2B C24B C25B C26B -177.1(7) . . . . ?
O2B C21B C26B C25B -179.6(9) . . . . ?
C22B C21B C26B C25B 2.3(15) . . . . ?
O2B C21B C26B C20B 2.2(16) . . . . ?
C22B C21B C26B C20B -175.8(9) . . . . ?
C24B C25B C26B C21B -2.4(13) . . . . ?
C24B C25B C26B C20B 175.8(8) . . . . ?
C12B C20B C26B C21B 107.9(10) . . . . ?
C12B C20B C26B C25B -70.3(11) . . . . ?
C23B C24B S2B O23B -19.7(8) . . . . ?
C25B C24B S2B O23B 158.4(7) . . . . ?
C23B C24B S2B O22B -140.1(7) . . . . ?
C25B C24B S2B O22B 38.0(8) . . . . ?
C23B C24B S2B O21B 99.9(7) . . . . ?
C25B C24B S2B O21B -82.0(7) . . . . ?
O23B S2B O21B Gd2 -102.2(4) . . . . ?
O22B S2B O21B Gd2 24.7(5) . . . . ?
C24B S2B O21B Gd2 142.9(4) . . . . ?
C23B C22B C30B C36B 77.0(11) . . . . ?
C21B C22B C30B C36B -100.0(11) . . . . ?
O3B C31B C32B C33B 176.2(8) . . . . ?
C36B C31B C32B C33B -4.5(13) . . . . ?
O3B C31B C32B C40B -1.4(13) . . . . ?
C36B C31B C32B C40B 177.9(8) . . . . ?
C31B C32B C33B C34B 2.2(13) . . . . ?
C40B C32B C33B C34B 179.7(8) . . . . ?
C32B C33B C34B C35B 1.2(13) . . . . ?
C32B C33B C34B S3B -176.2(7) . . . . ?
C33B C34B C35B C36B -2.3(14) . . . . ?
S3B C34B C35B C36B 175.1(6) . . . . ?
C34B C35B C36B C31B 0.0(13) . . . . ?
C34B C35B C36B C30B -179.1(8) . . . . ?
O3B C31B C36B C35B -177.4(8) . . . . ?
C32B C31B C36B C35B 3.4(13) . . . . ?
O3B C31B C36B C30B 1.7(13) . . . . ?
C32B C31B C36B C30B -177.5(8) . . . . ?
C22B C30B C36B C35B -114.6(9) . . . . ?
C22B C30B C36B C31B 66.3(11) . . . . ?
C35B C34B S3B O34B 163.7(9) . . . . ?
C33B C34B S3B O34B -18.9(10) . . . . ?
C35B C34B S3B O33B 61.2(11) . . . . ?
C33B C34B S3B O33B -121.3(10) . . . . ?
C35B C34B S3B O32B -61.4(10) . . . . ?
C33B C34B S3B O32B 116.1(9) . . . . ?
C35B C34B S3B O31B -178.3(9) . . . . ?
C33B C34B S3B O31B -0.8(10) . . . . ?
C35B C34B S3B O35B -72.6(10) . . . . ?
C33B C34B S3B O35B 104.9(9) . . . . ?
C35B C34B S3B O36B 43.5(10) . . . . ?
C33B C34B S3B O36B -139.1(9) . . . . ?
C31B C32B C40B C46B -70.6(13) . . . . ?
C33B C32B C40B C46B 111.9(11) . . . . ?
O4B C41B C42B C43B 178.2(7) . . . . ?
C46B C41B C42B C43B -2.3(12) . . . . ?
O4B C41B C42B C10B -2.5(12) . . . . ?
C46B C41B C42B C10B 177.0(8) . . . . ?
C16B C10B C42B C43B 78.7(11) . . . . ?
C16B C10B C42B C41B -100.6(9) . . . . ?
C41B C42B C43B C44B -0.6(12) . . . . ?
C10B C42B C43B C44B -179.9(7) . . . . ?
C42B C43B C44B C45B 2.0(12) . . . . ?
C42B C43B C44B S4B 177.6(6) . . . . ?
C43B C44B C45B C46B -0.6(12) . . . . ?
S4B C44B C45B C46B -176.1(6) . . . . ?
C44B C45B C46B C41B -2.2(12) . . . . ?
C44B C45B C46B C40B 177.3(8) . . . . ?
O4B C41B C46B C45B -176.9(8) . . . . ?
C42B C41B C46B C45B 3.6(12) . . . . ?
O4B C41B C46B C40B 3.7(14) . . . . ?
C42B C41B C46B C40B -175.8(8) . . . . ?
C32B C40B C46B C45B -73.8(13) . . . . ?
C32B C40B C46B C41B 105.6(11) . . . . ?
C43B C44B S4B O42B 159.8(7) . . . . ?
C45B C44B S4B O42B -24.7(8) . . . . ?
C43B C44B S4B O43B -80.0(7) . . . . ?
C45B C44B S4B O43B 95.4(7) . . . . ?
C43B C44B S4B O41B 37.9(8) . . . . ?
C45B C44B S4B O41B -146.7(7) . . . . ?
O42B S4B O41B Gd5 109.2(8) . . . . ?
O43B S4B O41B Gd5 -18.9(10) . . . . ?
C44B S4B O41B Gd5 -134.0(8) . . . . ?
O42B S4B O41B Gd6 93.4(6) . . . . ?
O43B S4B O41B Gd6 -34.6(7) . . . . ?
C44B S4B O41B Gd6 -149.8(5) . . . . ?
O5B C51B C52B C53B -178.5(7) . . . . ?
C56B C51B C52B C53B 2.4(12) . . . . ?
O5B C51B C52B C60B -2.4(12) . . . . ?
C56B C51B C52B C60B 178.5(7) . . . . ?
C51B C52B C53B C54B -0.8(12) . . . . ?
C60B C52B C53B C54B -177.0(7) . . . . ?
C52B C53B C54B C55B -0.6(12) . . . . ?
C52B C53B C54B S5B 178.0(6) . . . . ?
C53B C54B C55B C56B 0.4(12) . . . . ?
S5B C54B C55B C56B -178.3(6) . . . . ?
C54B C55B C56B C51B 1.1(11) . . . . ?
C54B C55B C56B C50B 177.6(7) . . . . ?
O5B C51B C56B C55B 178.2(7) . . . . ?
C52B C51B C56B C55B -2.6(12) . . . . ?
O5B C51B C56B C50B 1.8(11) . . . . ?
C52B C51B C56B C50B -179.0(7) . . . . ?
C82B C50B C56B C55B -98.1(9) . . . . ?
C82B C50B C56B C51B 78.2(9) . . . . ?
C53B C54B S5B O53B -122.8(7) . . . . ?
C55B C54B S5B O53B 55.8(7) . . . . ?
C53B C54B S5B O52B 115.2(7) . . . . ?
C55B C54B S5B O52B -66.1(7) . . . . ?
C53B C54B S5B O51B -4.5(8) . . . . ?
C55B C54B S5B O51B 174.2(6) . . . . ?
O53B S5B O51B Gd1 -132.7(7) . . . . ?
O52B S5B O51B Gd1 -4.5(9) . . . . ?
C54B S5B O51B Gd1 112.0(7) . . . . ?
C51B C52B C60B C66B -77.7(10) . . . . ?
C53B C52B C60B C66B 98.4(8) . . . . ?
Na1 O6B C61B C62B -23.8(9) . . . . ?
Na1 O6B C61B C66B 155.8(5) . . . . ?
O6B C61B C62B C63B 175.4(6) . . . . ?
C66B C61B C62B C63B -4.2(10) . . . . ?
O6B C61B C62B C70B -5.4(11) . . . . ?
C66B C61B C62B C70B 175.0(6) . . . . ?
C61B C62B C63B C64B 1.0(10) . . . . ?
C70B C62B C63B C64B -178.2(6) . . . . ?
C62B C63B C64B C65B 2.1(11) . . . . ?
C62B C63B C64B S6B -174.9(5) . . . . ?
C63B C64B C65B C66B -2.1(11) . . . . ?
S6B C64B C65B C66B 175.0(5) . . . . ?
C64B C65B C66B C61B -1.1(10) . . . . ?
C64B C65B C66B C60B 179.3(6) . . . . ?
O6B C61B C66B C65B -175.4(6) . . . . ?
C62B C61B C66B C65B 4.2(10) . . . . ?
O6B C61B C66B C60B 4.3(9) . . . . ?
C62B C61B C66B C60B -176.1(6) . . . . ?
C52B C60B C66B C65B -82.7(9) . . . . ?
C52B C60B C66B C61B 97.6(8) . . . . ?
C63B C64B S6B O62B -107.6(6) . . . . ?
C65B C64B S6B O62B 75.3(6) . . . . ?
C63B C64B S6B O63B 14.7(7) . . . . ?
C65B C64B S6B O63B -162.4(6) . . . . ?
C63B C64B S6B O61B 134.6(6) . . . . ?
C65B C64B S6B O61B -42.5(7) . . . . ?
C63B C62B C70B C76B 79.8(8) . . . . ?
C61B C62B C70B C76B -99.3(8) . . . . ?
O7B C71B C72B C73B -179.4(7) . . . . ?
C76B C71B C72B C73B 1.7(11) . . . . ?
O7B C71B C72B C80B -4.9(11) . . . . ?
C76B C71B C72B C80B 176.2(7) . . . . ?
C71B C72B C73B C74B -1.2(11) . . . . ?
C80B C72B C73B C74B -175.6(7) . . . . ?
C72B C73B C74B C75B 0.8(11) . . . . ?
C72B C73B C74B S7B -177.1(6) . . . . ?
C73B C74B C75B C76B -0.8(11) . . . . ?
S7B C74B C75B C76B 177.1(6) . . . . ?
C74B C75B C76B C71B 1.3(11) . . . . ?
C74B C75B C76B C70B 178.8(7) . . . . ?
O7B C71B C76B C75B 179.3(7) . . . . ?
C72B C71B C76B C75B -1.8(11) . . . . ?
O7B C71B C76B C70B 1.7(10) . . . . ?
C72B C71B C76B C70B -179.3(7) . . . . ?
C62B C70B C76B C75B -93.2(8) . . . . ?
C62B C70B C76B C71B 84.4(8) . . . . ?
C73B C74B S7B O71B -5.3(8) . . . . ?
C75B C74B S7B O71B 176.8(6) . . . . ?
C73B C74B S7B O73B -131.3(7) . . . . ?
C75B C74B S7B O73B 50.8(8) . . . . ?
C73B C74B S7B O72B 112.6(7) . . . . ?
C75B C74B S7B O72B -65.3(7) . . . . ?
O73B S7B O71B Na1 -159.9(5) . . . 3_666 ?
O72B S7B O71B Na1 -33.4(7) . . . 3_666 ?
C74B S7B O71B Na1 79.8(5) . . . 3_666 ?
C73B C72B C80B C86B 92.3(8) . . . . ?
C71B C72B C80B C86B -82.0(9) . . . . ?
O8B C81B C82B C83B 178.4(7) . . . . ?
C86B C81B C82B C83B -0.3(11) . . . . ?
O8B C81B C82B C50B -3.2(11) . . . . ?
C86B C81B C82B C50B 178.1(7) . . . . ?
C56B C50B C82B C83B 75.8(9) . . . . ?
C56B C50B C82B C81B -102.7(9) . . . . ?
C81B C82B C83B C84B -0.6(12) . . . . ?
C50B C82B C83B C84B -179.1(7) . . . . ?
C82B C83B C84B C85B 0.6(12) . . . . ?
C82B C83B C84B S8B -176.3(6) . . . . ?
C83B C84B C85B C86B 0.5(12) . . . . ?
S8B C84B C85B C86B 177.4(6) . . . . ?
C84B C85B C86B C81B -1.4(11) . . . . ?
C84B C85B C86B C80B 174.0(7) . . . . ?
O8B C81B C86B C85B -177.4(7) . . . . ?
C82B C81B C86B C85B 1.4(11) . . . . ?
O8B C81B C86B C80B 7.3(11) . . . . ?
C82B C81B C86B C80B -173.9(7) . . . . ?
C72B C80B C86B C85B -76.3(9) . . . . ?
C72B C80B C86B C81B 98.9(8) . . . . ?
C85B C84B S8B O81B 28.3(8) . . . . ?
C83B C84B S8B O81B -154.8(7) . . . . ?
C85B C84B S8B O83B -91.9(7) . . . . ?
C83B C84B S8B O83B 85.0(7) . . . . ?
C85B C84B S8B O82B 149.5(7) . . . . ?
C83B C84B S8B O82B -33.6(9) . . . . ?
C6B C1B C2B C3B -1.0(12) . . . . ?
C01B C1B C2B C3B 178.6(8) . . . . ?
C1B C2B C3B C4B 1.1(13) . . . . ?
C1B C2B C3B C91B -177.6(8) . . . . ?
C2B C3B C4B C5B 0.9(14) . . . . ?
C91B C3B C4B C5B 179.5(9) . . . . ?
C3B C4B C5B C6B -3.0(15) . . . . ?
C4B C5B C6B C1B 3.2(14) . . . . ?
C2B C1B C6B C5B -1.2(12) . . . . ?
C01B C1B C6B C5B 179.2(8) . . . . ?
C2B C1B C01B N01B -70.9(11) . . . . ?
C6B C1B C01B N01B 108.7(9) . . . . ?
C1B C01B N01B C02B 106.4(10) . . . . ?
C1B C01B N01B C04B -73.0(11) . . . . ?
C04B N01B C02B N02B -1.1(9) . . . . ?
C01B N01B C02B N02B 179.4(8) . . . . ?
N01B C02B N02B C03B 1.5(10) . . . . ?
N01B C02B N02B C05B 175.2(8) . . . . ?
C02B N02B C03B C04B -1.4(10) . . . . ?
C05B N02B C03B C04B -174.9(8) . . . . ?
N02B C03B C04B N01B 0.7(10) . . . . ?
C02B N01B C04B C03B 0.2(9) . . . . ?
C01B N01B C04B C03B 179.7(8) . . . . ?
C2B C3B C91B N91B -85.7(11) . . . . ?
C4B C3B C91B N91B 95.7(11) . . . . ?
C3B C91B N91B C92B 102.3(11) . . . . ?
C3B C91B N91B C94B -76.9(14) . . . . ?
C94B N91B C92B N92B 0.5(11) . . . . ?
C91B N91B C92B N92B -178.8(8) . . . . ?
N91B C92B N92B C93B 0.0(10) . . . . ?
N91B C92B N92B C95B -177.9(8) . . . . ?
C92B N92B C93B C94B -0.5(13) . . . . ?
C95B N92B C93B C94B 177.4(10) . . . . ?
N92B C93B C94B N91B 0.8(15) . . . . ?
C92B N91B C94B C93B -0.8(14) . . . . ?
C91B N91B C94B C93B 178.5(10) . . . . ?
O1C C11C C12C C13C 177.6(7) . . . . ?
C16C C11C C12C C13C -2.9(12) . . . . ?
O1C C11C C12C C20C -5.4(11) . . . . ?
C16C C11C C12C C20C 174.0(7) . . . . ?
C11C C12C C13C C14C 1.8(12) . . . . ?
C20C C12C C13C C14C -175.2(7) . . . . ?
C12C C13C C14C C15C 0.0(12) . . . . ?
C12C C13C C14C S1C 179.1(6) . . . . ?
C13C C14C C15C C16C -0.7(11) . . . . ?
S1C C14C C15C C16C -179.8(6) . . . . ?
O1C C11C C16C C15C -178.4(7) . . . . ?
C12C C11C C16C C15C 2.2(11) . . . . ?
O1C C11C C16C C10C 3.2(11) . . . . ?
C12C C11C C16C C10C -176.2(7) . . . . ?
C14C C15C C16C C11C -0.4(11) . . . . ?
C14C C15C C16C C10C 178.1(7) . . . . ?
C42C C10C C16C C11C 72.2(9) . . . . ?
C42C C10C C16C C15C -106.2(8) . . . . ?
C15C C14C S1C O13C -122.5(7) . . . . ?
C13C C14C S1C O13C 58.4(7) . . . . ?
C15C C14C S1C O12C 118.2(7) . . . . ?
C13C C14C S1C O12C -60.9(7) . . . . ?
C15C C14C S1C O11C -1.1(7) . . . . ?
C13C C14C S1C O11C 179.8(6) . . . . ?
C11C C12C C20C C26C -74.7(10) . . . . ?
C13C C12C C20C C26C 102.3(10) . . . . ?
O2C C21C C22C C23C 179.9(8) . . . . ?
C26C C21C C22C C23C -1.6(13) . . . . ?
O2C C21C C22C C30C -1.1(12) . . . . ?
C26C C21C C22C C30C 177.4(8) . . . . ?
C21C C22C C23C C24C 1.2(14) . . . . ?
C30C C22C C23C C24C -177.9(9) . . . . ?
C22C C23C C24C C25C -0.4(14) . . . . ?
C22C C23C C24C S2C 176.9(7) . . . . ?
C23C C24C C25C C26C 0.2(13) . . . . ?
S2C C24C C25C C26C -177.2(7) . . . . ?
C24C C25C C26C C21C -0.7(12) . . . . ?
C24C C25C C26C C20C 176.7(8) . . . . ?
O2C C21C C26C C25C 179.7(8) . . . . ?
C22C C21C C26C C25C 1.4(12) . . . . ?
O2C C21C C26C C20C 2.6(13) . . . . ?
C22C C21C C26C C20C -175.7(8) . . . . ?
C12C C20C C26C C25C -68.2(10) . . . . ?
C12C C20C C26C C21C 109.0(9) . . . . ?
C23C C24C S2C O22C -140.0(8) . . . . ?
C25C C24C S2C O22C 37.3(9) . . . . ?
C23C C24C S2C O21C 98.3(8) . . . . ?
C25C C24C S2C O21C -84.3(8) . . . . ?
C23C C24C S2C O23C -22.7(9) . . . . ?
C25C C24C S2C O23C 154.7(8) . . . . ?
C23C C22C C30C C36C 78.8(12) . . . . ?
C21C C22C C30C C36C -100.2(11) . . . . ?
O3C C31C C32C C33C 176.5(8) . . . . ?
C36C C31C C32C C33C -3.7(14) . . . . ?
O3C C31C C32C C40C -1.8(12) . . . . ?
C36C C31C C32C C40C 178.0(8) . . . . ?
C31C C32C C33C C34C 2.1(14) . . . . ?
C40C C32C C33C C34C -179.6(9) . . . . ?
C32C C33C C34C C35C 0.4(16) . . . . ?
C32C C33C C34C S3C -177.3(7) . . . . ?
C33C C34C C35C C36C -1.5(17) . . . . ?
S3C C34C C35C C36C 176.3(9) . . . . ?
C34C C35C C36C C31C 0.0(17) . . . . ?
C34C C35C C36C C30C -177.9(10) . . . . ?
O3C C31C C36C C35C -177.6(9) . . . . ?
C32C C31C C36C C35C 2.6(15) . . . . ?
O3C C31C C36C C30C 0.2(15) . . . . ?
C32C C31C C36C C30C -179.5(9) . . . . ?
C22C C30C C36C C35C -119.6(11) . . . . ?
C22C C30C C36C C31C 62.6(14) . . . . ?
C35C C34C S3C O33C 70.5(11) . . . . ?
C33C C34C S3C O33C -111.7(10) . . . . ?
C35C C34C S3C O35C -67.4(12) . . . . ?
C33C C34C S3C O35C 110.3(10) . . . . ?
C35C C34C S3C O34C 166.3(11) . . . . ?
C33C C34C S3C O34C -15.9(11) . . . . ?
C35C C34C S3C O32C -52.2(12) . . . . ?
C33C C34C S3C O32C 125.6(10) . . . . ?
C35C C34C S3C O31C -167.0(10) . . . . ?
C33C C34C S3C O31C 10.7(11) . . . . ?
C35C C34C S3C O36C 50.0(11) . . . . ?
C33C C34C S3C O36C -132.3(10) . . . . ?
C33C C32C C40C C46C 112.8(10) . . . . ?
C31C C32C C40C C46C -68.9(10) . . . . ?
O4C C41C C42C C43C 177.3(7) . . . . ?
C46C C41C C42C C43C -1.9(11) . . . . ?
O4C C41C C42C C10C -1.8(10) . . . . ?
C46C C41C C42C C10C 179.0(7) . . . . ?
C16C C10C C42C C43C 81.7(8) . . . . ?
C16C C10C C42C C41C -99.1(8) . . . . ?
C41C C42C C43C C44C -0.7(11) . . . . ?
C10C C42C C43C C44C 178.5(6) . . . . ?
C42C C43C C44C C45C 2.1(10) . . . . ?
C42C C43C C44C S4C -178.2(5) . . . . ?
C43C C44C C45C C46C -1.1(11) . . . . ?
S4C C44C C45C C46C 179.2(6) . . . . ?
C44C C45C C46C C41C -1.4(11) . . . . ?
C44C C45C C46C C40C 177.5(7) . . . . ?
O4C C41C C46C C45C -176.3(7) . . . . ?
C42C C41C C46C C45C 2.9(11) . . . . ?
O4C C41C C46C C40C 4.9(12) . . . . ?
C42C C41C C46C C40C -176.0(7) . . . . ?
C32C C40C C46C C45C -74.2(10) . . . . ?
C32C C40C C46C C41C 104.6(9) . . . . ?
C45C C44C S4C O42C -24.6(7) . . . . ?
C43C C44C S4C O42C 155.7(5) . . . . ?
C45C C44C S4C O43C 98.7(6) . . . . ?
C43C C44C S4C O43C -81.0(6) . . . . ?
C45C C44C S4C O41C -143.2(6) . . . . ?
C43C C44C S4C O41C 37.1(6) . . . . ?
O5C C51C C52C C53C 179.9(7) . . . . ?
C56C C51C C52C C53C -0.1(11) . . . . ?
O5C C51C C52C C60C -2.2(11) . . . . ?
C56C C51C C52C C60C 177.8(7) . . . . ?
C51C C52C C53C C54C 0.2(11) . . . . ?
C60C C52C C53C C54C -177.8(7) . . . . ?
C52C C53C C54C C55C -0.2(12) . . . . ?
C52C C53C C54C S5C 177.1(6) . . . . ?
C53C C54C C55C C56C 0.1(11) . . . . ?
S5C C54C C55C C56C -177.2(6) . . . . ?
O5C C51C C56C C55C -180.0(6) . . . . ?
C52C C51C C56C C55C 0.0(11) . . . . ?
O5C C51C C56C C50C 1.6(10) . . . . ?
C52C C51C C56C C50C -178.4(7) . . . . ?
C54C C55C C56C C51C 0.0(11) . . . . ?
C54C C55C C56C C50C 178.4(7) . . . . ?
C82C C50C C56C C51C 75.7(8) . . . . ?
C82C C50C C56C C55C -102.7(8) . . . . ?
C55C C54C S5C O53C 50.5(7) . . . . ?
C53C C54C S5C O53C -126.8(7) . . . . ?
C55C C54C S5C O52C -71.3(7) . . . . ?
C53C C54C S5C O52C 111.4(7) . . . . ?
C55C C54C S5C O51C 170.1(6) . . . . ?
C53C C54C S5C O51C -7.2(7) . . . . ?
O53C S5C O51C Gd2 -132.0(7) . . . . ?
O52C S5C O51C Gd2 -4.1(8) . . . . ?
C54C S5C O51C Gd2 111.6(7) . . . . ?
C53C C52C C60C C66C 104.1(8) . . . . ?
C51C C52C C60C C66C -73.8(10) . . . . ?
O6C C61C C62C C63C 177.0(6) . . . . ?
C66C C61C C62C C63C -4.0(11) . . . . ?
O6C C61C C62C C70C -6.7(11) . . . . ?
C66C C61C C62C C70C 172.4(7) . . . . ?
C61C C62C C63C C64C 1.6(10) . . . . ?
C70C C62C C63C C64C -175.0(7) . . . . ?
C62C C63C C64C C65C 1.1(11) . . . . ?
C62C C63C C64C S6C -174.7(6) . . . . ?
C63C C64C C65C C66C -1.5(11) . . . . ?
S6C C64C C65C C66C 174.1(6) . . . . ?
C64C C65C C66C C61C -0.9(11) . . . . ?
C64C C65C C66C C60C 179.7(7) . . . . ?
O6C C61C C66C C65C -177.2(6) . . . . ?
C62C C61C C66C C65C 3.7(11) . . . . ?
O6C C61C C66C C60C 2.2(10) . . . . ?
C62C C61C C66C C60C -176.9(7) . . . . ?
C52C C60C C66C C65C -81.4(9) . . . . ?
C52C C60C C66C C61C 99.2(8) . . . . ?
C65C C64C S6C O64C 28.1(9) . . . . ?
C63C C64C S6C O64C -156.1(8) . . . . ?
C65C C64C S6C O62C 105.3(8) . . . . ?
C63C C64C S6C O62C -78.9(8) . . . . ?
C65C C64C S6C O63C -132.7(8) . . . . ?
C63C C64C S6C O63C 43.1(8) . . . . ?
C65C C64C S6C O66C -93.8(8) . . . . ?
C63C C64C S6C O66C 82.0(8) . . . . ?
C65C C64C S6C O65C 149.2(8) . . . . ?
C63C C64C S6C O65C -35.0(9) . . . . ?
C65C C64C S6C O61C -13.7(8) . . . . ?
C63C C64C S6C O61C 162.0(7) . . . . ?
C63C C62C C70C C76C 76.3(8) . . . . ?
C61C C62C C70C C76C -100.0(8) . . . . ?
O7C C71C C72C C73C 180.0(6) . . . . ?
C76C C71C C72C C73C 0.1(10) . . . . ?
O7C C71C C72C C80C -2.9(11) . . . . ?
C76C C71C C72C C80C 177.2(6) . . . . ?
C71C C72C C73C C74C 0.1(10) . . . . ?
C80C C72C C73C C74C -177.1(6) . . . . ?
C72C C73C C74C C75C 0.2(11) . . . . ?
C72C C73C C74C S7C -178.2(5) . . . . ?
C73C C74C C75C C76C -0.7(11) . . . . ?
S7C C74C C75C C76C 177.7(5) . . . . ?
C74C C75C C76C C71C 0.9(10) . . . . ?
C74C C75C C76C C70C 178.3(6) . . . . ?
O7C C71C C76C C75C 179.5(6) . . . . ?
C72C C71C C76C C75C -0.6(10) . . . . ?
O7C C71C C76C C70C 2.0(10) . . . . ?
C72C C71C C76C C70C -178.1(6) . . . . ?
C62C C70C C76C C75C -92.5(8) . . . . ?
C62C C70C C76C C71C 85.0(8) . . . . ?
C73C C74C S7C O71C -5.9(7) . . . . ?
C75C C74C S7C O71C 175.6(5) . . . . ?
C73C C74C S7C O73C -125.9(6) . . . . ?
C75C C74C S7C O73C 55.7(6) . . . . ?
C73C C74C S7C O72C 115.3(6) . . . . ?
C75C C74C S7C O72C -63.2(7) . . . . ?
C73C C72C C80C C86C 93.4(8) . . . . ?
C71C C72C C80C C86C -83.7(8) . . . . ?
O8C C81C C82C C83C 179.1(6) . . . . ?
C86C C81C C82C C83C 0.1(10) . . . . ?
O8C C81C C82C C50C -1.1(10) . . . . ?
C86C C81C C82C C50C 179.9(6) . . . . ?
C56C C50C C82C C83C 76.2(8) . . . . ?
C56C C50C C82C C81C -103.6(8) . . . . ?
C81C C82C C83C C84C -0.5(11) . . . . ?
C50C C82C C83C C84C 179.6(6) . . . . ?
C82C C83C C84C C85C 0.7(11) . . . . ?
C82C C83C C84C S8C -177.9(5) . . . . ?
C83C C84C C85C C86C -0.4(11) . . . . ?
S8C C84C C85C C86C 178.2(5) . . . . ?
O8C C81C C86C C85C -178.8(6) . . . . ?
C82C C81C C86C C85C 0.2(10) . . . . ?
O8C C81C C86C C80C 8.1(10) . . . . ?
C82C C81C C86C C80C -172.8(6) . . . . ?
C84C C85C C86C C81C -0.1(10) . . . . ?
C84C C85C C86C C80C 173.2(6) . . . . ?
C72C C80C C86C C81C 97.4(8) . . . . ?
C72C C80C C86C C85C -75.7(8) . . . . ?
C83C C84C S8C O82C -37.0(7) . . . . ?
C85C C84C S8C O82C 144.4(6) . . . . ?
C83C C84C S8C O83C 83.3(7) . . . . ?
C85C C84C S8C O83C -95.2(6) . . . . ?
C83C C84C S8C O81C -156.7(6) . . . . ?
C85C C84C S8C O81C 24.7(7) . . . . ?
C6C C1C C2C C3C 0.5(11) . . . . ?
C01C C1C C2C C3C 179.0(7) . . . . ?
C1C C2C C3C C4C -0.8(11) . . . . ?
C1C C2C C3C C91C -178.5(7) . . . . ?
C2C C3C C4C C5C 1.9(12) . . . . ?
C91C C3C C4C C5C 179.7(8) . . . . ?
C3C C4C C5C C6C -2.7(13) . . . . ?
C4C C5C C6C C1C 2.4(13) . . . . ?
C2C C1C C6C C5C -1.3(12) . . . . ?
C01C C1C C6C C5C -179.8(8) . . . . ?
C6C C1C C01C N01C 103.8(9) . . . . ?
C2C C1C C01C N01C -74.6(10) . . . . ?
C1C C01C N01C C02C 113.2(9) . . . . ?
C1C C01C N01C C04C -66.7(11) . . . . ?
C04C N01C C02C N02C 0.2(9) . . . . ?
C01C N01C C02C N02C -179.7(7) . . . . ?
N01C C02C N02C C03C 0.0(9) . . . . ?
N01C C02C N02C C05C 176.3(7) . . . . ?
C02C N02C C03C C04C -0.2(9) . . . . ?
C05C N02C C03C C04C -176.5(8) . . . . ?
N02C C03C C04C N01C 0.3(9) . . . . ?
C02C N01C C04C C03C -0.3(9) . . . . ?
C01C N01C C04C C03C 179.6(7) . . . . ?
C4C C3C C91C N91C 98.5(10) . . . . ?
C2C C3C C91C N91C -83.8(10) . . . . ?
C3C C91C N91C C92C 101.9(11) . . . . ?
C3C C91C N91C C94C -78.8(13) . . . . ?
C94C N91C C92C N92C 1.1(12) . . . . ?
C91C N91C C92C N92C -179.5(8) . . . . ?
N91C C92C N92C C93C -0.3(12) . . . . ?
N91C C92C N92C C95C 179.8(8) . . . . ?
C92C N92C C93C C94C -0.6(15) . . . . ?
C95C N92C C93C C94C 179.3(11) . . . . ?
N92C C93C C94C N91C 1.2(17) . . . . ?
C92C N91C C94C C93C -1.4(15) . . . . ?
C91C N91C C94C C93C 179.2(10) . . . . ?
C141 P1 C111 C112 79.2(8) . . . . ?
C121 P1 C111 C112 -161.2(8) . . . . ?
C131 P1 C111 C112 -40.8(10) . . . . ?
C141 P1 C111 C116 -93.0(10) . . . . ?
C121 P1 C111 C116 26.6(10) . . . . ?
C131 P1 C111 C116 147.0(9) . . . . ?
C116 C111 C112 C113 0.4(15) . . . . ?
P1 C111 C112 C113 -171.8(7) . . . . ?
C111 C112 C113 C114 -0.5(14) . . . . ?
C112 C113 C114 C115 1.3(15) . . . . ?
C113 C114 C115 C116 -1.9(17) . . . . ?
C114 C115 C116 C111 1.9(19) . . . . ?
C112 C111 C116 C115 -1.1(18) . . . . ?
P1 C111 C116 C115 171.1(10) . . . . ?
C141 P1 C121 C126 -25.9(8) . . . . ?
C111 P1 C121 C126 -143.5(7) . . . . ?
C131 P1 C121 C126 92.2(7) . . . . ?
C141 P1 C121 C122 161.7(7) . . . . ?
C111 P1 C121 C122 44.0(8) . . . . ?
C131 P1 C121 C122 -80.3(8) . . . . ?
C126 C121 C122 C123 0.2(13) . . . . ?
P1 C121 C122 C123 172.5(7) . . . . ?
C121 C122 C123 C124 -1.0(13) . . . . ?
C122 C123 C124 C125 0.6(13) . . . . ?
C123 C124 C125 C126 0.8(13) . . . . ?
C122 C121 C126 C125 1.1(13) . . . . ?
P1 C121 C126 C125 -171.3(6) . . . . ?
C124 C125 C126 C121 -1.6(12) . . . . ?
C141 P1 C131 C132 127.8(7) . . . . ?
C121 P1 C131 C132 8.9(8) . . . . ?
C111 P1 C131 C132 -113.2(8) . . . . ?
C141 P1 C131 C136 -47.3(8) . . . . ?
C121 P1 C131 C136 -166.2(7) . . . . ?
C111 P1 C131 C136 71.7(9) . . . . ?
C136 C131 C132 C133 -1.3(13) . . . . ?
P1 C131 C132 C133 -176.4(6) . . . . ?
C131 C132 C133 C134 -0.6(12) . . . . ?
C132 C133 C134 C135 1.7(13) . . . . ?
C133 C134 C135 C136 -0.8(15) . . . . ?
C134 C135 C136 C131 -1.1(15) . . . . ?
C132 C131 C136 C135 2.1(14) . . . . ?
P1 C131 C136 C135 177.2(7) . . . . ?
C121 P1 C141 C146 85.2(8) . . . . ?
C111 P1 C141 C146 -155.2(7) . . . . ?
C131 P1 C141 C146 -31.9(8) . . . . ?
C121 P1 C141 C142 -90.7(7) . . . . ?
C111 P1 C141 C142 29.0(8) . . . . ?
C131 P1 C141 C142 152.2(7) . . . . ?
C146 C141 C142 C143 2.0(13) . . . . ?
P1 C141 C142 C143 177.8(7) . . . . ?
C141 C142 C143 C144 -2.2(15) . . . . ?
C142 C143 C144 C145 1.4(16) . . . . ?
C143 C144 C145 C146 -0.3(14) . . . . ?
C142 C141 C146 C145 -0.9(13) . . . . ?
P1 C141 C146 C145 -176.7(7) . . . . ?
C144 C145 C146 C141 0.1(13) . . . . ?
C221 P2 C211 C216 29.2(8) . . . . ?
C241 P2 C211 C216 -91.5(7) . . . . ?
C231 P2 C211 C216 148.1(7) . . . . ?
C221 P2 C211 C212 -158.9(6) . . . . ?
C241 P2 C211 C212 80.4(7) . . . . ?
C231 P2 C211 C212 -40.0(8) . . . . ?
C216 C211 C212 C213 1.3(12) . . . . ?
P2 C211 C212 C213 -170.6(6) . . . . ?
C211 C212 C213 C214 -1.1(12) . . . . ?
C212 C213 C214 C215 0.4(12) . . . . ?
C213 C214 C215 C216 0.1(13) . . . . ?
C214 C215 C216 C211 0.1(14) . . . . ?
C212 C211 C216 C215 -0.8(13) . . . . ?
P2 C211 C216 C215 171.1(7) . . . . ?
C211 P2 C221 C226 -143.6(6) . . . . ?
C241 P2 C221 C226 -25.2(8) . . . . ?
C231 P2 C221 C226 93.3(7) . . . . ?
C211 P2 C221 C222 43.9(8) . . . . ?
C241 P2 C221 C222 162.3(6) . . . . ?
C231 P2 C221 C222 -79.2(7) . . . . ?
C226 C221 C222 C223 -1.8(12) . . . . ?
P2 C221 C222 C223 170.5(7) . . . . ?
C221 C222 C223 C224 -0.6(13) . . . . ?
C222 C223 C224 C225 2.2(14) . . . . ?
C223 C224 C225 C226 -1.4(14) . . . . ?
C224 C225 C226 C221 -1.0(12) . . . . ?
C222 C221 C226 C225 2.6(12) . . . . ?
P2 C221 C226 C225 -169.8(6) . . . . ?
C221 P2 C231 C232 5.1(7) . . . . ?
C211 P2 C231 C232 -116.0(7) . . . . ?
C241 P2 C231 C232 124.8(6) . . . . ?
C221 P2 C231 C236 -172.1(7) . . . . ?
C211 P2 C231 C236 66.9(8) . . . . ?
C241 P2 C231 C236 -52.4(8) . . . . ?
C236 C231 C232 C233 -0.7(12) . . . . ?
P2 C231 C232 C233 -177.9(6) . . . . ?
C231 C232 C233 C234 -2.1(12) . . . . ?
C232 C233 C234 C235 3.3(13) . . . . ?
C233 C234 C235 C236 -1.7(14) . . . . ?
C234 C235 C236 C231 -1.1(14) . . . . ?
C232 C231 C236 C235 2.3(13) . . . . ?
P2 C231 C236 C235 179.4(7) . . . . ?
C221 P2 C241 C242 -94.7(7) . . . . ?
C211 P2 C241 C242 25.5(7) . . . . ?
C231 P2 C241 C242 148.5(6) . . . . ?
C221 P2 C241 C246 84.8(6) . . . . ?
C211 P2 C241 C246 -155.1(6) . . . . ?
C231 P2 C241 C246 -32.0(7) . . . . ?
C246 C241 C242 C243 0.4(11) . . . . ?
P2 C241 C242 C243 179.9(6) . . . . ?
C241 C242 C243 C244 -1.5(12) . . . . ?
C242 C243 C244 C245 0.2(12) . . . . ?
C243 C244 C245 C246 2.2(12) . . . . ?
C244 C245 C246 C241 -3.2(11) . . . . ?
C242 C241 C246 C245 1.9(11) . . . . ?
P2 C241 C246 C245 -177.5(6) . . . . ?
C341 P3 C311 C312 78.7(7) . . . . ?
C321 P3 C311 C312 -161.5(7) . . . . ?
C331 P3 C311 C312 -41.6(8) . . . . ?
C341 P3 C311 C316 -91.6(8) . . . . ?
C321 P3 C311 C316 28.2(9) . . . . ?
C331 P3 C311 C316 148.1(7) . . . . ?
C316 C311 C312 C313 0.8(12) . . . . ?
P3 C311 C312 C313 -169.7(6) . . . . ?
C311 C312 C313 C314 -0.9(13) . . . . ?
C312 C313 C314 C315 0.2(14) . . . . ?
C313 C314 C315 C316 0.5(16) . . . . ?
C314 C315 C316 C311 -0.6(16) . . . . ?
C312 C311 C316 C315 -0.1(14) . . . . ?
P3 C311 C316 C315 170.3(8) . . . . ?
C311 P3 C321 C322 -146.1(7) . . . . ?
C341 P3 C321 C322 -28.3(8) . . . . ?
C331 P3 C321 C322 89.0(7) . . . . ?
C311 P3 C321 C326 44.8(8) . . . . ?
C341 P3 C321 C326 162.6(7) . . . . ?
C331 P3 C321 C326 -80.0(8) . . . . ?
C326 C321 C322 C323 1.1(13) . . . . ?
P3 C321 C322 C323 -168.0(7) . . . . ?
C321 C322 C323 C324 0.3(13) . . . . ?
C322 C323 C324 C325 -2.7(15) . . . . ?
C323 C324 C325 C326 3.6(15) . . . . ?
C324 C325 C326 C321 -2.2(15) . . . . ?
C322 C321 C326 C325 -0.1(14) . . . . ?
P3 C321 C326 C325 168.8(8) . . . . ?
C311 P3 C331 C332 -112.1(7) . . . . ?
C341 P3 C331 C332 128.5(7) . . . . ?
C321 P3 C331 C332 10.2(8) . . . . ?
C311 P3 C331 C336 71.2(8) . . . . ?
C341 P3 C331 C336 -48.1(8) . . . . ?
C321 P3 C331 C336 -166.4(7) . . . . ?
C336 C331 C332 C333 0.0(13) . . . . ?
P3 C331 C332 C333 -176.6(7) . . . . ?
C331 C332 C333 C334 -0.5(13) . . . . ?
C332 C333 C334 C335 0.2(14) . . . . ?
C333 C334 C335 C336 0.6(15) . . . . ?
C334 C335 C336 C331 -1.1(14) . . . . ?
C332 C331 C336 C335 0.8(13) . . . . ?
P3 C331 C336 C335 177.4(7) . . . . ?
C311 P3 C341 C342 29.7(7) . . . . ?
C321 P3 C341 C342 -90.4(7) . . . . ?
C331 P3 C341 C342 153.8(6) . . . . ?
C311 P3 C341 C346 -154.5(6) . . . . ?
C321 P3 C341 C346 85.3(7) . . . . ?
C331 P3 C341 C346 -30.5(7) . . . . ?
C346 C341 C342 C343 1.3(12) . . . . ?
P3 C341 C342 C343 177.0(7) . . . . ?
C341 C342 C343 C344 -1.3(13) . . . . ?
C342 C343 C344 C345 -0.3(14) . . . . ?
C343 C344 C345 C346 1.9(14) . . . . ?
C344 C345 C346 C341 -1.8(12) . . . . ?
C342 C341 C346 C345 0.2(11) . . . . ?
P3 C341 C346 C345 -175.4(6) . . . . ?

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
O11W H11Y O50W 0.850(5) 2.13(7) 2.760(13) 130(9) . yes
O11W H11Z O60W 0.850(5) 1.95(6) 2.629(13) 136(7) . yes
O12W H12Y O17W 0.850(5) 2.00(5) 2.798(8) 155(10) . yes
O12W H12Z O41C 0.850(5) 1.92(2) 2.716(8) 156(5) 4_575 yes
O13W H13Y O13B 0.849(5) 1.83(3) 2.659(10) 165(10) 4_575 yes
O13W H13Z O42C 0.849(5) 1.97(2) 2.772(8) 156(4) 4_575 yes
O14W H14Y O52B 0.849(5) 1.982(12) 2.750(9) 149.9(14) . yes
O14W H14Z O11B 0.850(5) 1.99(6) 2.766(9) 152(11) 4_575 yes
O15W H15Y O11B 0.850(5) 2.370(18) 3.211(9) 171(8) 4_575 yes
O15W H15Z O21A 0.850(5) 2.49(7) 2.906(9) 111(6) . yes
O15W H15Z O82C 0.850(5) 2.15(7) 2.735(8) 126(8) 4_575 yes
O15W H15Z O84W^a 0.850(5) 2.38(7) 3.01(4) 131(6) . yes
O16W H16Y O81C 0.850(5) 1.94(3) 2.760(8) 163(11) 4_575 yes
O16W H16Z O18W 0.850(5) 1.87(5) 2.656(10) 153(10) 4_575 yes
O21W H21Y O07W 0.850(5) 1.94(5) 2.702(9) 149(8) . yes
O21W H21Z O27W 0.850(5) 1.93(4) 2.716(11) 154(8) . yes
O22W H22Y O41A 0.850(5) 1.94(4) 2.682(10) 145(7) 4_676 yes
O22W H22Z O73W^a 0.850(5) 2.04(7) 2.819(16) 152(12) . yes
O22W H22Z O73'^b 0.850(5) 1.76(2) 2.61(2) 176(3) . yes
O23W H23Y O42A 0.849(5) 1.93(2) 2.739(9) 160(5) 4_676 yes
O23W H23Z O13C 0.850(5) 1.818(15) 2.665(9) 174(11) 4_575 yes
O24W H24Y O11C 0.849(5) 1.98(3) 2.797(8) 161(8) 4_575 yes
O24W H24Z O52C 0.850(5) 1.870(16) 2.687(8) 161(4) . yes
O25W H25Y O11C 0.850(5) 2.59(2) 3.387(9) 156(4) 4_575 yes
O25W H25Z O82A 0.850(5) 2.30(10) 2.741(8) 113(8) 4_676 yes
O26W H26Y O81A 0.850(5) 2.06(5) 2.840(9) 153(11) 4_676 yes
O26W H26Z O74W^a 0.850(5) 1.87(4) 2.655(15) 153(8) 4_676 yes
O26W H26Z O74'^b 0.850(5) 1.89(5) 2.69(3) 155(9) 4_676 yes
O31W H31Y O43C 0.850(5) 1.93(3) 2.763(9) 164(11) . yes
O31W H31Z O58W 0.851(5) 2.10(10) 2.612(12) 118(9) . yes
O32W H32Y O41C 0.851(5) 1.866(17) 2.684(8) 161(4) . yes
O32W H32Z O09W 0.850(5) 1.89(5) 2.642(9) 146(8) 4_576 yes
O33W H33Y O11C 0.851(5) 1.956(14) 2.785(9) 164(5) . yes
O33W H33Z O61B 0.850(5) 1.891(10) 2.740(8) 176(8) 4_576 yes
O34W H34Y O53A^a 0.850(5) 2.17(5) 2.794(13) 130(6) 1_656 yes
O34W H34Y O71W^a 0.850(5) 2.29(4) 3.092(19) 157(9) . yes
O34W H34Y O71'^b 0.850(5) 2.473(19) 3.295(17) 163(3) . yes
O35W H35Y O04W 0.850(5) 2.09(6) 2.845(10) 147(10) . yes
O35W H35Z O52A^a 0.850(5) 2.125(15) 2.902(13) 151.8(16) 1_656 yes
O35W H35Z O55A^b 0.850(5) 1.71(3) 2.499(12) 153(6) 1_656 yes
O36W H36Y O73C 0.850(5) 1.883(11) 2.732(8) 176(9) . yes
O36W H36Z O20W 0.850(5) 1.89(4) 2.691(9) 157(10) 4_576 yes
O37W H37Y O06W 0.851(5) 2.52(5) 3.208(9) 138(7) 4_576 yes
O37W H37Z O61B 0.851(5) 2.528(11) 3.343(8) 160.8(14) 4_576 yes
O38W H38Y O06W 0.850(5) 1.89(3) 2.693(10) 158(9) 4_576 yes
O38W H38Z O71W^a 0.850(5) 1.84(6) 2.59(2) 147(10) . yes
O38W H38Z O71'^b 0.850(5) 1.728(18) 2.571(17) 171(6) . yes
O41W H41Y O63C^a 0.851(5) 2.23(8) 2.786(14) 123(8) 4_475 yes
O41W H41Z O23C 0.851(5) 2.45(3) 3.231(13) 153(6) 4_475 yes
O41W H41Z O85'^b 0.851(5) 2.06(8) 2.64(3) 125(8) 4_475 yes
O42W H42Y O78'^b 0.850(5) 2.54(4) 3.10(3) 124.6(16) . yes
O42W H42Z O82B 0.850(5) 2.30(8) 2.720(9) 111(6) . yes
O42W H42Z O21C 0.850(5) 2.51(3) 3.166(9) 135(4) 4_475 yes
O42W H42Z O23C 0.850(5) 2.59(7) 3.106(10) 121(6) 4_475 yes
O43W H43Y O53B 0.851(5) 2.13(7) 2.867(13) 144(12) . yes
O44W H44Y O70W 0.850(5) 2.30(12) 2.97(2) 136(14) . yes
O44W H44Y O87'^b 0.850(5) 2.36(13) 2.94(3) 126(13) . yes
O44W H44Z O90'^b 0.851(5) 1.81(4) 2.65(3) 169(13) . yes
O45W H45Y O61C^a 0.850(5) 2.22(7) 2.846(13) 130(8) 4_475 yes
O45W H45Y O63C^a 0.850(5) 2.641(18) 3.468(15) 164.7(18) 4_475 yes
O45W H45Y O66C^b 0.850(5) 1.797(16) 2.645(14) 175(2) 4_475 yes
O45W H45Z O89W^a 0.850(5) 1.91(10) 2.75(10) 171(11) . yes
O46W H46Y O23C 0.850(5) 1.78(7) 2.548(16) 149(13) 4_475 yes
O46W H46Z O83W^a 0.851(5) 1.94(9) 2.62(2) 136(12) . yes
O46W H46Z O83'^b 0.851(5) 2.15(6) 2.70(2) 123(6) . yes
O47W H47Z O87W^a 0.850(5) 1.97(4) 2.65(2) 137(5) . yes
O47W H47Z O87'^b 0.850(5) 2.09(5) 2.90(3) 161(13) . yes
O1A H1AA O4A 0.84 1.88 2.707(9) 169.6 . yes
O2A H2AA O1A 0.84 2.30 3.006(9) 142.0 . yes
O2A H2AA O48W 0.84 2.13 2.784(11) 134.3 3_676 yes
O3A H3AA O2A 0.84 1.90 2.732(9) 169.9 . yes
O4A H4AA O3A 0.84 2.22 2.877(8) 135.4 . yes
O4A H4AA O32C^a 0.84 2.29 2.715(13) 111.8 3_676 yes
O4A H4AA O35C^b 0.84 2.07 2.553(11) 116.4 3_676 yes
O5A H5AA O8A 0.84 1.97 2.757(8) 156.2 . yes
O6A H6AA O5A 0.84 1.89 2.716(8) 166.2 . yes
O7A H7AA O6A 0.84 2.13 2.908(7) 154.4 . yes
O8A H8AA O7A 0.84 2.06 2.880(7) 164.8 . yes
O1B H1BA O4B 0.84 1.91 2.741(10) 171.4 . yes
O2B H2BA O1B 0.84 2.22 2.937(10) 143.8 . yes
O2B H2BA O72W^a 0.84 1.81 2.48(4) 134.6 3_676 yes
O2B H2BA O72'^b 0.84 2.23 2.90(2) 136.5 3_676 yes
O3B H3BA O2B 0.84 1.90 2.724(13) 167.8 . yes
O4B H4BA O3B 0.84 2.24 2.892(9) 135.2 . yes
O4B H4BA O32B^a 0.84 2.27 2.707(13) 112.5 3_676 yes
O4B H4BA O35B^b 0.84 2.10 2.571(11) 115.2 3_676 yes
O5B H5BA O8B 0.84 1.99 2.783(8) 157.1 . yes
O6B H6BA O5B 0.84 1.86 2.696(8) 170.4 . yes
O7B H7BA O6B 0.84 2.08 2.888(7) 162.3 . yes
O8B H8BA O7B 0.84 2.05 2.863(8) 162.2 . yes
O1C H1CA O4C 0.84 1.85 2.679(9) 169.0 . yes
O2C H2CA O1C 0.84 2.57 3.013(8) 114.5 . yes
O2C H2CA O05W 0.84 1.95 2.713(9) 150.4 . yes
O3C H3CA O2C 0.84 1.88 2.704(9) 168.7 . yes
O4C H4CA O32A 0.84 2.08 2.601(8) 119.4 3_676 yes
O4C H4CA O3C 0.84 2.19 2.830(8) 133.1 . yes
O5C H5CA O8C 0.84 1.96 2.756(7) 156.6 . yes
O6C H6CA O5C 0.84 1.89 2.710(8) 165.4 . yes
O7C H7CA O6C 0.84 2.12 2.932(7) 163.3 . yes
O8C H8CA O7C 0.84 2.04 2.861(8) 167.1 . yes

_refine_diff_density_max         4.276
_refine_diff_density_min         -4.863
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_170807C
_database_code_depnum_ccdc_archive 'CCDC 1951753'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-10-29 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(C28 H20 O16 S4), C16 H20 N4, Gd H16 O8, Gd H18 O9, 16(H2 O)
;
_chemical_formula_sum            'C72 H126 Gd2 N4 O65 S8'
_chemical_formula_weight         2658.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2241(2)
_cell_length_b                   17.7001(3)
_cell_length_c                   20.5479(3)
_cell_angle_alpha                100.785(1)
_cell_angle_beta                 96.463(1)
_cell_angle_gamma                97.675(1)
_cell_volume                     5336.39(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42714
_cell_measurement_theta_min      2.027
_cell_measurement_theta_max      31.958
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0474244
_diffrn_orient_matrix_UB_12      0.0044329
_diffrn_orient_matrix_UB_13      0.0048207
_diffrn_orient_matrix_UB_21      -0.0022291
_diffrn_orient_matrix_UB_22      -0.0356803
_diffrn_orient_matrix_UB_23      0.0111805
_diffrn_orient_matrix_UB_31      -0.0010338
_diffrn_orient_matrix_UB_32      -0.0203531
_diffrn_orient_matrix_UB_33      -0.0333427

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             2724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    1.497
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88313
_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            113283
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         32.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             35163
_reflns_number_gt                29338
_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.

 Residual electron density in the crystal which could not be interpreted
 as chemically reasonable moieties was effectively removed by use
 of the program SQUEEZE.
;

_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)+(0.0370P)²+6.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35163
_refine_ls_number_parameters     1568
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.005
_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 0.37003(2) 0.78353(2) 0.81886(2) 0.01186(3) Uani 1 1 d D . . . .
Gd2 Gd 0.52060(2) 0.25121(2) 0.56311(2) 0.01339(3) Uani 1 1 d D . . . .
O1 O -0.02324(11) 0.92014(9) 0.11766(8) 0.0155(3) Uani 1 1 d . . . . .
H1 H -0.061155 0.879727 0.099879 0.023 Uiso 1 1 calc R U . . .
C10 C 0.11794(15) 1.03784(12) 0.17059(10) 0.0125(4) Uani 1 1 d . . . . .
H10A H 0.059870 1.043506 0.186805 0.015 Uiso 1 1 calc R U . . .
H10B H 0.153369 1.090430 0.176714 0.015 Uiso 1 1 calc R U . . .
C11 C 0.03144(15) 0.93728(13) 0.07265(11) 0.0128(4) Uani 1 1 d . . . . .
C12 C 0.01813(14) 0.89710(12) 0.00586(11) 0.0126(4) Uani 1 1 d . . . . .
C13 C 0.07782(15) 0.91895(12) -0.03635(11) 0.0134(4) Uani 1 1 d . . . . .
H13 H 0.070169 0.892195 -0.081715 0.016 Uiso 1 1 calc R U . . .
C14 C 0.14868(15) 0.97981(13) -0.01244(11) 0.0130(4) Uani 1 1 d . . . . .
C15 C 0.16044(15) 1.01971(12) 0.05384(11) 0.0131(4) Uani 1 1 d . . . . .
H15 H 0.208637 1.061511 0.069578 0.016 Uiso 1 1 calc R U . . .
C16 C 0.10217(15) 0.99880(12) 0.09708(11) 0.0126(4) Uani 1 1 d . . . . .
S1 S 0.22582(4) 1.00775(3) -0.06443(3) 0.01273(10) Uani 1 1 d . . . . .
O11 O 0.19111(11) 0.96508(10) -0.13243(8) 0.0158(3) Uani 1 1 d . . . . .
O12 O 0.23231(12) 1.09188(10) -0.05643(9) 0.0199(3) Uani 1 1 d . . . . .
O13 O 0.31114(11) 0.98399(10) -0.04196(8) 0.0172(3) Uani 1 1 d . . . . .
O2 O -0.12491(10) 0.77183(9) 0.08745(8) 0.0139(3) Uani 1 1 d . . . . .
H2 H -0.127389 0.762242 0.126289 0.021 Uiso 1 1 calc R U . . .
C20 C -0.05759(15) 0.82912(12) -0.01940(11) 0.0132(4) Uani 1 1 d . . . . .
H20A H -0.112446 0.842176 -0.001209 0.016 Uiso 1 1 calc R U . . .
H20B H -0.070069 0.819966 -0.068814 0.016 Uiso 1 1 calc R U . . .
C21 C -0.06542(14) 0.72978(12) 0.05650(11) 0.0120(4) Uani 1 1 d . . . . .
C22 C -0.03884(14) 0.66482(12) 0.07798(11) 0.0124(4) Uani 1 1 d . . . . .
C23 C 0.02005(14) 0.62513(12) 0.04295(11) 0.0130(4) Uani 1 1 d . . . . .
H23 H 0.038748 0.580690 0.056573 0.016 Uiso 1 1 calc R U . . .
C24 C 0.05169(14) 0.64959(13) -0.01147(11) 0.0128(4) Uani 1 1 d . . . . .
C25 C 0.02491(15) 0.71470(12) -0.03226(11) 0.0136(4) Uani 1 1 d . . . . .
H25 H 0.047203 0.731252 -0.069502 0.016 Uiso 1 1 calc R U . . .
C26 C -0.03423(14) 0.75546(12) 0.00128(10) 0.0117(4) Uani 1 1 d . . . . .
S2 S 0.13177(4) 0.60292(3) -0.05244(3) 0.01429(10) Uani 1 1 d . . . . .
O21 O 0.17181(13) 0.55881(12) -0.00827(9) 0.0269(4) Uani 1 1 d . . . . .
O22 O 0.08506(12) 0.55355(10) -0.11521(8) 0.0197(3) Uani 1 1 d . . . . .
O23 O 0.19320(13) 0.66713(11) -0.06545(11) 0.0308(5) Uani 1 1 d . . . . .
O3 O -0.01885(11) 0.78593(9) 0.21375(8) 0.0150(3) Uani 1 1 d . . . . .
H3 H 0.003589 0.832021 0.234091 0.022 Uiso 1 1 calc R U . . .
C30 C -0.06742(14) 0.63742(12) 0.13924(11) 0.0127(4) Uani 1 1 d . . . . .
H30A H -0.086975 0.580327 0.128201 0.015 Uiso 1 1 calc R U . . .
H30B H -0.118633 0.662433 0.153110 0.015 Uiso 1 1 calc R U . . .
C31 C 0.03394(14) 0.73538(12) 0.23213(11) 0.0122(4) Uani 1 1 d . . . . .
C32 C 0.10695(15) 0.75683(12) 0.28366(11) 0.0125(4) Uani 1 1 d . . . . .
C33 C 0.15669(14) 0.69998(12) 0.29767(11) 0.0125(4) Uani 1 1 d . . . . .
H33 H 0.206695 0.713319 0.332042 0.015 Uiso 1 1 calc R U . . .
C34 C 0.13368(14) 0.62352(12) 0.26163(10) 0.0119(4) Uani 1 1 d . . . . .
C35 C 0.06063(14) 0.60246(13) 0.21122(11) 0.0128(4) Uani 1 1 d . . . . .
H35 H 0.045533 0.550124 0.187070 0.015 Uiso 1 1 calc R U . . .
C36 C 0.00996(14) 0.65805(12) 0.19635(10) 0.0121(4) Uani 1 1 d . . . . .
S3 S 0.20263(4) 0.55528(3) 0.27823(3) 0.01283(10) Uani 1 1 d . . . . .
O31 O 0.15543(11) 0.47883(9) 0.24380(9) 0.0183(3) Uani 1 1 d . . . . .
O32 O 0.28624(11) 0.57680(10) 0.25162(8) 0.0173(3) Uani 1 1 d . . . . .
O33 O 0.21890(11) 0.56414(10) 0.35066(8) 0.0179(3) Uani 1 1 d . . . . .
O4 O 0.04211(10) 0.93695(9) 0.26200(8) 0.0136(3) Uani 1 1 d . . . . .
H4 H 0.018202 0.971036 0.245261 0.020 Uiso 1 1 calc R U . . .
C40 C 0.13455(15) 0.84006(12) 0.32302(11) 0.0131(4) Uani 1 1 d . . . . .
H40A H 0.080996 0.860315 0.337902 0.016 Uiso 1 1 calc R U . . .
H40B H 0.176793 0.840327 0.363417 0.016 Uiso 1 1 calc R U . . .
C41 C 0.12844(14) 0.94073(12) 0.25022(10) 0.0120(4) Uani 1 1 d . . . . .
C42 C 0.16801(15) 0.98872(12) 0.21040(11) 0.0122(4) Uani 1 1 d . . . . .
C43 C 0.25798(15) 0.98959(12) 0.20532(11) 0.0128(4) Uani 1 1 d . . . . .
H43 H 0.286137 1.022502 0.179582 0.015 Uiso 1 1 calc R U . . .
C44 C 0.30825(14) 0.94310(12) 0.23722(10) 0.0124(4) Uani 1 1 d . . . . .
C45 C 0.26845(15) 0.89404(12) 0.27473(11) 0.0131(4) Uani 1 1 d . . . . .
H45 H 0.302372 0.861298 0.295239 0.016 Uiso 1 1 calc R U . . .
C46 C 0.17844(15) 0.89316(12) 0.28206(11) 0.0122(4) Uani 1 1 d . . . . .
S4 S 0.42204(4) 0.95023(3) 0.22788(3) 0.01249(10) Uani 1 1 d . . . . .
O41 O 0.46209(11) 0.89866(10) 0.26637(8) 0.0169(3) Uani 1 1 d . . . . .
O42 O 0.42600(11) 0.92823(10) 0.15636(8) 0.0183(3) Uani 1 1 d . . . . .
O43 O 0.46069(11) 1.03190(9) 0.25486(9) 0.0179(3) Uani 1 1 d . . . . .
O5 O 0.00431(12) 0.13533(10) 0.44672(9) 0.0208(4) Uani 1 1 d . . . . .
H5 H -0.012304 0.156790 0.482882 0.031 Uiso 1 1 calc R U . . .
C50 C 0.11737(16) 0.11469(13) 0.34550(11) 0.0147(4) Uani 1 1 d . . . . .
H50A H 0.144611 0.081124 0.311832 0.018 Uiso 1 1 calc R U . . .
H50B H 0.051878 0.105121 0.331107 0.018 Uiso 1 1 calc R U . . .
C51 C 0.07939(15) 0.10364(12) 0.46127(11) 0.0140(4) Uani 1 1 d . . . . .
C52 C 0.09625(15) 0.08348(12) 0.52374(11) 0.0139(4) Uani 1 1 d . . . . .
C53 C 0.17122(15) 0.04861(13) 0.53680(11) 0.0154(4) Uani 1 1 d . . . . .
H53 H 0.183732 0.033821 0.578580 0.018 Uiso 1 1 calc R U . . .
C54 C 0.22800(15) 0.03539(12) 0.48853(11) 0.0145(4) Uani 1 1 d . . . . .
C55 C 0.21053(15) 0.05609(12) 0.42690(11) 0.0144(4) Uani 1 1 d . . . . .
H55 H 0.249721 0.046417 0.394501 0.017 Uiso 1 1 calc R U . . .
C56 C 0.13588(15) 0.09093(12) 0.41236(11) 0.0134(4) Uani 1 1 d . . . . .
S5 S 0.31890(4) -0.01261(3) 0.50690(3) 0.01438(10) Uani 1 1 d . . . . .
O51 O 0.35611(12) 0.02040(10) 0.57662(9) 0.0198(3) Uani 1 1 d . . . . .
O52 O 0.28213(12) -0.09520(9) 0.49694(9) 0.0196(3) Uani 1 1 d . . . . .
O53 O 0.38193(11) 0.00128(10) 0.46006(8) 0.0179(3) Uani 1 1 d . . . . .
O6 O -0.04950(11) 0.23107(10) 0.55303(8) 0.0176(3) Uani 1 1 d . . . . .
H6 H -0.051784 0.267061 0.530973 0.026 Uiso 1 1 calc R U . . .
C60 C 0.03934(16) 0.10423(13) 0.57822(11) 0.0148(4) Uani 1 1 d . . . . .
H60A H 0.044605 0.069081 0.610211 0.018 Uiso 1 1 calc R U . . .
H60B H -0.024239 0.097039 0.558215 0.018 Uiso 1 1 calc R U . . .
C61 C 0.02617(14) 0.24942(13) 0.59980(11) 0.0126(4) Uani 1 1 d . . . . .
C62 C 0.05700(14) 0.32701(12) 0.63181(11) 0.0126(4) Uani 1 1 d . . . . .
C63 C 0.13257(15) 0.34324(13) 0.68003(11) 0.0142(4) Uani 1 1 d . . . . .
H63 H 0.154976 0.395600 0.701909 0.017 Uiso 1 1 calc R U . . .
C64 C 0.17562(15) 0.28324(13) 0.69646(11) 0.0132(4) Uani 1 1 d . . . . .
C65 C 0.14404(15) 0.20616(13) 0.66421(11) 0.0150(4) Uani 1 1 d . . . . .
H65 H 0.173768 0.165621 0.675765 0.018 Uiso 1 1 calc R U . . .
C66 C 0.06911(15) 0.18828(12) 0.61515(11) 0.0137(4) Uani 1 1 d . . . . .
S6 S 0.26955(4) 0.30210(3) 0.75918(3) 0.01534(10) Uani 1 1 d . . . . .
O61 O 0.29645(12) 0.38627(10) 0.77780(9) 0.0223(4) Uani 1 1 d . . . . .
O62 O 0.24185(12) 0.26834(11) 0.81461(9) 0.0213(4) Uani 1 1 d . . . . .
O63 O 0.33770(12) 0.26210(11) 0.72904(9) 0.0227(4) Uani 1 1 d . . . . .
O7 O -0.01277(11) 0.33425(9) 0.47559(8) 0.0171(3) Uani 1 1 d . . . . .
H7 H -0.006122 0.314859 0.435694 0.026 Uiso 1 1 calc R U . . .
C70 C 0.01189(15) 0.39433(13) 0.61526(11) 0.0136(4) Uani 1 1 d . . . . .
H70A H -0.051124 0.374257 0.595344 0.016 Uiso 1 1 calc R U . . .
H70B H 0.011664 0.432498 0.657120 0.016 Uiso 1 1 calc R U . . .
C71 C 0.04621(15) 0.40191(12) 0.49835(11) 0.0128(4) Uani 1 1 d . . . . .
C72 C 0.08988(15) 0.43684(13) 0.45284(11) 0.0135(4) Uani 1 1 d . . . . .
C73 C 0.14598(15) 0.50751(13) 0.47659(11) 0.0144(4) Uani 1 1 d . . . . .
H73 H 0.176401 0.532439 0.446524 0.017 Uiso 1 1 calc R U . . .
C74 C 0.15782(15) 0.54189(13) 0.54400(11) 0.0144(4) Uani 1 1 d . . . . .
C75 C 0.11569(15) 0.50597(13) 0.58940(11) 0.0143(4) Uani 1 1 d . . . . .
H75 H 0.125692 0.529670 0.635619 0.017 Uiso 1 1 calc R U . . .
C76 C 0.05880(14) 0.43517(12) 0.56686(11) 0.0125(4) Uani 1 1 d . . . . .
S7 S 0.23154(4) 0.63092(3) 0.57073(3) 0.01845(11) Uani 1 1 d . . . . .
O71 O 0.21902(12) 0.67642(10) 0.51908(9) 0.0208(3) Uani 1 1 d . . . . .
O72 O 0.20699(14) 0.66895(11) 0.63403(9) 0.0273(4) Uani 1 1 d . . . . .
O73 O 0.32207(13) 0.61082(12) 0.57788(11) 0.0309(4) Uani 1 1 d . . . . .
O8 O 0.01089(11) 0.23728(10) 0.36424(8) 0.0172(3) Uani 1 1 d . . . . .
H8 H 0.005486 0.199645 0.384595 0.026 Uiso 1 1 calc R U . . .
C80 C 0.07670(16) 0.40015(13) 0.37858(11) 0.0149(4) Uani 1 1 d . . . . .
H80A H 0.092429 0.441147 0.353172 0.018 Uiso 1 1 calc R U . . .
H80B H 0.012719 0.378080 0.363957 0.018 Uiso 1 1 calc R U . . .
C81 C 0.09934(15) 0.25752(13) 0.35788(11) 0.0138(4) Uani 1 1 d . . . . .
C82 C 0.15275(15) 0.19917(13) 0.34638(11) 0.0134(4) Uani 1 1 d . . . . .
C83 C 0.23948(15) 0.21992(13) 0.33438(11) 0.0148(4) Uani 1 1 d . . . . .
H83 H 0.276086 0.180900 0.324867 0.018 Uiso 1 1 calc R U . . .
C84 C 0.27360(15) 0.29733(13) 0.33610(11) 0.0151(4) Uani 1 1 d . . . . .
C85 C 0.22102(15) 0.35549(13) 0.35094(11) 0.0152(4) Uani 1 1 d . . . . .
H85 H 0.245359 0.408423 0.353449 0.018 Uiso 1 1 calc R U . . .
C86 C 0.13309(16) 0.33614(13) 0.36204(11) 0.0145(4) Uani 1 1 d . . . . .
S8 S 0.38213(4) 0.32093(4) 0.31551(3) 0.01861(11) Uani 1 1 d . . . . .
O81 O 0.43314(12) 0.26226(11) 0.33486(9) 0.0217(4) Uani 1 1 d . . . . .
O82 O 0.37285(12) 0.31534(12) 0.24277(9) 0.0257(4) Uani 1 1 d . . . . .
O83 O 0.41674(14) 0.39946(12) 0.35130(11) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.43754(16) 0.60603(13) 0.04455(12) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.52673(17) 0.64121(13) 0.05742(12) 0.0185(4) Uani 1 1 d . . . . .
H2A H 0.551053 0.669516 0.101145 0.022 Uiso 1 1 calc R U . . .
C3 C 0.58117(16) 0.63539(14) 0.00660(12) 0.0178(4) Uani 1 1 d . . . . .
C4 C 0.54490(16) 0.59385(14) -0.05724(12) 0.0192(5) Uani 1 1 d . . . . .
H4A H 0.581121 0.589613 -0.092098 0.023 Uiso 1 1 calc R U . . .
C5 C 0.45592(17) 0.55855(14) -0.07016(12) 0.0198(5) Uani 1 1 d . . . . .
H5A H 0.431692 0.529830 -0.113773 0.024 Uiso 1 1 calc R U . . .
C6 C 0.40183(16) 0.56496(14) -0.01956(12) 0.0192(5) Uani 1 1 d . . . . .
H6A H 0.340745 0.541335 -0.028874 0.023 Uiso 1 1 calc R U . . .
N01 N 0.32635(13) 0.67520(11) 0.10092(10) 0.0153(4) Uani 1 1 d . . . . .
C01 C 0.38042(17) 0.61129(14) 0.10024(12) 0.0188(4) Uani 1 1 d . . . . .
H01A H 0.339852 0.561239 0.094790 0.023 Uiso 1 1 calc R U . . .
H01B H 0.419532 0.620058 0.143711 0.023 Uiso 1 1 calc R U . . .
N02 N 0.26987(14) 0.77373(12) 0.07709(10) 0.0173(4) Uani 1 1 d . . . . .
C02 C 0.32977(16) 0.72737(14) 0.06243(12) 0.0171(4) Uani 1 1 d . . . . .
H02 H 0.368652 0.731063 0.029705 0.021 Uiso 1 1 calc R U . . .
C03 C 0.22621(18) 0.75020(16) 0.12657(13) 0.0241(5) Uani 1 1 d . . . . .
H03 H 0.179785 0.772718 0.146328 0.029 Uiso 1 1 calc R U . . .
C04 C 0.26236(18) 0.68844(16) 0.14176(13) 0.0251(5) Uani 1 1 d . . . . .
H04 H 0.246306 0.659790 0.174545 0.030 Uiso 1 1 calc R U . . .
C05 C 0.24981(19) 0.83582(15) 0.04265(14) 0.0249(5) Uani 1 1 d . . . . .
H05A H 0.295010 0.844939 0.013403 0.037 Uiso 1 1 calc R U . . .
H05B H 0.250455 0.883691 0.075715 0.037 Uiso 1 1 calc R U . . .
H05C H 0.190520 0.820494 0.015735 0.037 Uiso 1 1 calc R U . . .
N91 N 0.73287(14) 0.65630(12) -0.02833(10) 0.0197(4) Uani 1 1 d . . . . .
C91 C 0.67744(17) 0.67599(17) 0.02431(13) 0.0246(5) Uani 1 1 d . . . . .
H91A H 0.678054 0.733014 0.033781 0.030 Uiso 1 1 calc R U . . .
H91B H 0.704246 0.661949 0.065713 0.030 Uiso 1 1 calc R U . . .
N92 N 0.80045(13) 0.66254(11) -0.11465(10) 0.0172(4) Uani 1 1 d . . . . .
C92 C 0.74905(17) 0.69739(14) -0.07470(12) 0.0194(5) Uani 1 1 d . . . . .
H92 H 0.727175 0.744394 -0.078592 0.023 Uiso 1 1 calc R U . . .
C93 C 0.81872(16) 0.59626(14) -0.09299(12) 0.0190(5) Uani 1 1 d . . . . .
H93 H 0.854192 0.560266 -0.112452 0.023 Uiso 1 1 calc R U . . .
C94 C 0.77655(17) 0.59215(14) -0.03875(12) 0.0205(5) Uani 1 1 d . . . . .
H94 H 0.776893 0.552913 -0.012905 0.025 Uiso 1 1 calc R U . . .
C95 C 0.83470(17) 0.69165(15) -0.17082(12) 0.0203(5) Uani 1 1 d . . . . .
H95A H 0.814082 0.741174 -0.173887 0.030 Uiso 1 1 calc R U . . .
H95B H 0.812572 0.653564 -0.212522 0.030 Uiso 1 1 calc R U . . .
H95C H 0.900294 0.699657 -0.163545 0.030 Uiso 1 1 calc R U . . .
O01W O 0.49145(12) 0.74747(10) 0.21555(9) 0.0205(3) Uani 1 1 d D . . . .
H01Y H 0.4877(18) 0.7956(5) 0.2252(16) 0.031 Uiso 1 1 d D U . . .
H01Z H 0.5463(7) 0.7451(15) 0.2267(16) 0.031 Uiso 1 1 d D U . . .
O02W O 0.59035(12) 0.10128(10) 0.36119(9) 0.0204(3) Uani 1 1 d D . . . .
H02Y H 0.5461(14) 0.0752(13) 0.3336(13) 0.031 Uiso 1 1 d D U . . .
H02Z H 0.6134(18) 0.0668(11) 0.3780(14) 0.031 Uiso 1 1 d D U . . .
O03W O 0.66980(12) 0.84484(10) 0.14150(9) 0.0205(3) Uani 1 1 d D . . . .
H03Y H 0.7041(16) 0.8625(16) 0.1161(13) 0.031 Uiso 1 1 d D U . . .
H03Z H 0.6971(17) 0.8117(14) 0.1569(14) 0.031 Uiso 1 1 d D U . . .
O04W O 0.39969(12) 0.04658(10) 0.08436(9) 0.0214(4) Uani 1 1 d D . . . .
H04Y H 0.378(2) 0.0243(14) 0.0445(6) 0.032 Uiso 1 1 d D U . . .
H04Z H 0.414(2) 0.0101(11) 0.1028(12) 0.032 Uiso 1 1 d D U . . .
O05W O 0.65167(12) 0.96681(10) 0.24111(9) 0.0209(4) Uani 1 1 d D . . . .
H05Y H 0.6588(19) 0.9283(11) 0.2116(12) 0.031 Uiso 1 1 d D U . . .
H05Z H 0.6075(14) 0.9495(15) 0.2588(14) 0.031 Uiso 1 1 d D U . . .
O06W O 0.93257(12) 0.02972(11) 0.23927(9) 0.0220(4) Uani 1 1 d D . . . .
H06Y H 0.8980(14) 0.033(2) 0.2691(9) 0.033 Uiso 1 1 d D U . . .
H06Z H 0.8974(14) 0.0225(19) 0.2028(7) 0.033 Uiso 1 1 d D U . . .
O07W O 0.50378(13) 0.83599(11) 0.05384(9) 0.0235(4) Uani 1 1 d D . . . .
H07Y H 0.4828(18) 0.8644(17) 0.0845(10) 0.035 Uiso 1 1 d D U . . .
H07Z H 0.5542(11) 0.8296(19) 0.0722(13) 0.035 Uiso 1 1 d D U . . .
O08W O 0.81417(13) 0.03380(12) 0.32675(9) 0.0243(4) Uani 1 1 d D . . . .
H08Y H 0.8163(19) 0.0803(7) 0.3474(15) 0.036 Uiso 1 1 d D U . . .
H08Z H 0.7629(10) 0.0211(16) 0.3034(14) 0.036 Uiso 1 1 d D U . . .
O09W O 0.82471(13) 0.17231(11) 0.42276(10) 0.0251(4) Uani 1 1 d D . . . .
H09Y H 0.812(2) 0.2182(7) 0.4329(16) 0.038 Uiso 1 1 d D U . . .
H09Z H 0.796(2) 0.1471(14) 0.4470(14) 0.038 Uiso 1 1 d D U . . .
O10W O 0.39147(14) 0.46854(12) 0.20334(10) 0.0282(4) Uani 1 1 d D . . . .
H10Y H 0.3549(18) 0.4959(15) 0.2207(16) 0.042 Uiso 1 1 d D U . . .
H10Z H 0.380(2) 0.4254(10) 0.2157(17) 0.042 Uiso 1 1 d D U . . .
O11W O 0.23217(11) 0.81569(10) 0.84806(9) 0.0199(3) Uani 1 1 d D . . . .
H11Y H 0.2214(10) 0.8622(4) 0.8557(16) 0.030 Uiso 1 1 d D U . . .
H11Z H 0.1821(6) 0.7880(9) 0.8310(14) 0.030 Uiso 1 1 d D U . . .
O12W O 0.38585(12) 0.92503(9) 0.83857(8) 0.0169(3) Uani 1 1 d D . . . .
H12Y H 0.373(2) 0.9521(8) 0.8740(6) 0.025 Uiso 1 1 d D U . . .
H12Z H 0.373(2) 0.9500(9) 0.8083(5) 0.025 Uiso 1 1 d D U . . .
O13W O 0.46995(13) 0.83810(11) 0.91851(9) 0.0228(4) Uani 1 1 d D . . . .
H13Y H 0.5115(15) 0.8771(13) 0.9248(7) 0.034 Uiso 1 1 d D U . . .
H13Z H 0.4673(16) 0.8287(15) 0.9573(5) 0.034 Uiso 1 1 d D U . . .
O14W O 0.34875(11) 0.70535(10) 0.90142(9) 0.0179(3) Uani 1 1 d D . . . .
H14Y H 0.3772(13) 0.6671(10) 0.9009(13) 0.027 Uiso 1 1 d D U . . .
H14Z H 0.2957(5) 0.6878(13) 0.9061(14) 0.027 Uiso 1 1 d D U . . .
O15W O 0.25919(12) 0.67201(10) 0.76686(8) 0.0183(3) Uani 1 1 d D . . . .
H15Y H 0.2442(19) 0.6586(10) 0.7248(3) 0.027 Uiso 1 1 d D U . . .
H15Z H 0.2544(18) 0.6296(6) 0.7808(9) 0.027 Uiso 1 1 d D U . . .
O16W O 0.31866(12) 0.80146(10) 0.70929(8) 0.0212(4) Uani 1 1 d D . . . .
H16Y H 0.2819(17) 0.7690(11) 0.6798(7) 0.032 Uiso 1 1 d D U . . .
H16Z H 0.3445(15) 0.8333(13) 0.6887(7) 0.032 Uiso 1 1 d D U . . .
O17W O 0.50382(12) 0.82703(10) 0.77445(8) 0.0176(3) Uani 1 1 d D . . . .
H17Y H 0.5139(16) 0.8734(5) 0.7685(12) 0.026 Uiso 1 1 d D U . . .
H17Z H 0.5177(17) 0.7993(8) 0.7400(9) 0.026 Uiso 1 1 d D U . . .
O18W O 0.44962(11) 0.67641(10) 0.79200(9) 0.0192(3) Uani 1 1 d D . . . .
H18Y H 0.5049(5) 0.6822(10) 0.7886(14) 0.029 Uiso 1 1 d D U . . .
H18Z H 0.4267(9) 0.6352(9) 0.7636(12) 0.029 Uiso 1 1 d D U . . .
O19W O 0.30963(13) 0.17257(12) 0.14166(11) 0.0296(4) Uani 1 1 d D . . . .
H19Y H 0.3406(18) 0.2076(14) 0.1728(13) 0.044 Uiso 1 1 d D U . . .
H19Z H 0.3435(17) 0.1388(14) 0.1326(16) 0.044 Uiso 1 1 d D U . . .
O20W O 0.63379(15) 0.44095(12) 0.30237(11) 0.0305(4) Uani 1 1 d D . . . .
H20Y H 0.629(2) 0.4355(19) 0.3421(7) 0.046 Uiso 1 1 d D U . . .
H20Z H 0.606(2) 0.4779(15) 0.2962(15) 0.046 Uiso 1 1 d D U . . .
O21W O 0.67341(11) 0.23903(10) 0.55007(9) 0.0174(3) Uani 1 1 d D . . . .
H21Y H 0.6836(14) 0.1932(5) 0.5361(13) 0.026 Uiso 1 1 d D U . . .
H21Z H 0.6980(14) 0.2662(11) 0.5253(12) 0.026 Uiso 1 1 d D U . . .
O22W O 0.56180(12) 0.13511(10) 0.60318(8) 0.0180(3) Uani 1 1 d D . . . .
H22Y H 0.550(2) 0.1235(10) 0.6398(7) 0.027 Uiso 1 1 d D U . . .
H22Z H 0.565(2) 0.0920(6) 0.5781(6) 0.027 Uiso 1 1 d D U . . .
O23W O 0.49747(13) 0.13858(10) 0.47033(9) 0.0221(4) Uani 1 1 d D . . . .
H23Y H 0.4682(19) 0.0938(6) 0.4688(10) 0.033 Uiso 1 1 d D U . . .
H23Z H 0.5258(17) 0.1330(10) 0.4368(9) 0.033 Uiso 1 1 d D U . . .
O24W O 0.53585(13) 0.29779(11) 0.46093(9) 0.0247(4) Uani 1 1 d D . . . .
H24Y H 0.5011(13) 0.2841(16) 0.4240(6) 0.037 Uiso 1 1 d D U . . .
H24Z H 0.5795(12) 0.3286(16) 0.4533(8) 0.037 Uiso 1 1 d D U . . .
O25W O 0.61534(12) 0.38024(10) 0.58183(9) 0.0217(4) Uani 1 1 d D . . . .
H25Y H 0.6681(9) 0.3940(9) 0.6026(14) 0.033 Uiso 1 1 d D U . . .
H25Z H 0.6023(11) 0.4206(7) 0.5687(15) 0.033 Uiso 1 1 d D U . . .
O26W O 0.58183(12) 0.29284(10) 0.67990(8) 0.0205(3) Uani 1 1 d D . . . .
H26Y H 0.6230(15) 0.3309(12) 0.6971(6) 0.031 Uiso 1 1 d D U . . .
H26Z H 0.5597(14) 0.2792(15) 0.7129(5) 0.031 Uiso 1 1 d D U . . .
O27W O 0.43685(13) 0.35039(11) 0.60606(10) 0.0265(4) Uani 1 1 d D . . . .
H27Y H 0.3875(13) 0.3594(16) 0.5879(9) 0.040 Uiso 1 1 d D U . . .
H27Z H 0.4444(16) 0.3767(16) 0.6460(6) 0.040 Uiso 1 1 d D U . . .
O28W O 0.40580(13) 0.18727(10) 0.61899(10) 0.0239(4) Uani 1 1 d D . . . .
H28Y H 0.3879(17) 0.1387(3) 0.6136(14) 0.036 Uiso 1 1 d D U . . .
H28Z H 0.3736(16) 0.2087(7) 0.6456(13) 0.036 Uiso 1 1 d D U . . .
O29W O 0.37171(13) 0.23501(14) 0.49228(10) 0.0342(5) Uani 1 1 d D . . . .
H29Y H 0.3554(11) 0.2078(19) 0.4530(8) 0.051 Uiso 1 1 d D U . . .
H29Z H 0.3246(9) 0.252(2) 0.5036(9) 0.051 Uiso 1 1 d D U . . .
O30W O 0.75697(16) 0.46219(11) 0.18474(12) 0.0334(5) Uani 1 1 d D . . . .
H30Y H 0.8065(13) 0.4713(18) 0.1701(18) 0.050 Uiso 1 1 d D U . . .
H30Z H 0.745(2) 0.5072(8) 0.1994(18) 0.050 Uiso 1 1 d D U . . .
O31W O 0.54599(15) 0.55967(12) 0.27194(11) 0.0323(5) Uani 1 1 d D . . . .
H31Y H 0.5813(18) 0.580(2) 0.2485(13) 0.048 Uiso 1 1 d D U . . .
H31Z H 0.5029(16) 0.5322(19) 0.2438(12) 0.048 Uiso 1 1 d D U . . .
O32W O 0.97460(15) 0.40309(14) 0.23381(11) 0.0369(5) Uani 1 1 d D . . . .
H32Y H 0.954(2) 0.409(2) 0.1953(9) 0.055 Uiso 1 1 d D U . . .
H32Z H 1.0290(8) 0.424(2) 0.2397(17) 0.055 Uiso 1 1 d D U . . .
O33W O 0.93760(15) 0.24461(14) 0.21065(12) 0.0386(5) Uani 1 1 d D . . . .
H33Y H 0.953(3) 0.2259(17) 0.2445(11) 0.058 Uiso 1 1 d D U . . .
H33Z H 0.954(3) 0.2935(4) 0.2234(16) 0.058 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O11W 2.3588(17) . ?
Gd1 O13W 2.3677(17) . ?
Gd1 O16W 2.3913(17) . ?
Gd1 O18W 2.3959(16) . ?
Gd1 O14W 2.4042(17) . ?
Gd1 O15W 2.4084(17) . ?
Gd1 O17W 2.4159(17) . ?
Gd1 O12W 2.4356(16) . ?
Gd2 O27W 2.3994(18) . ?
Gd2 O21W 2.4048(17) . ?
Gd2 O26W 2.4129(17) . ?
Gd2 O24W 2.4184(17) . ?
Gd2 O23W 2.4438(16) . ?
Gd2 O28W 2.4624(18) . ?
Gd2 O25W 2.4719(18) . ?
Gd2 O22W 2.4810(16) . ?
Gd2 O29W 2.5033(19) . ?
O1 C11 1.361(3) . ?
O1 H1 0.8501 . ?
C10 C16 1.517(3) . ?
C10 C42 1.520(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.399(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.392(3) . ?
C12 C20 1.519(3) . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 S1 1.758(2) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
S1 O12 1.4559(17) . ?
S1 O11 1.4608(16) . ?
S1 O13 1.4700(17) . ?
O2 C21 1.383(3) . ?
O2 H2 0.8501 . ?
C20 C26 1.518(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.398(3) . ?
C21 C26 1.406(3) . ?
C22 C23 1.393(3) . ?
C22 C30 1.518(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(3) . ?
C24 S2 1.766(2) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
S2 O21 1.4397(19) . ?
S2 O23 1.4574(19) . ?
S2 O22 1.4623(17) . ?
O3 C31 1.356(3) . ?
O3 H3 0.8501 . ?
C30 C36 1.520(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.405(3) . ?
C31 C36 1.406(3) . ?
C32 C33 1.390(3) . ?
C32 C40 1.521(3) . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 S3 1.758(2) . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
S3 O31 1.4545(17) . ?
S3 O33 1.4560(17) . ?
S3 O32 1.4730(17) . ?
O4 C41 1.358(3) . ?
O4 H4 0.8501 . ?
C40 C46 1.514(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.408(3) . ?
C41 C42 1.410(3) . ?
C42 C43 1.384(3) . ?
C43 C44 1.396(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 S4 1.755(2) . ?
C45 C46 1.394(3) . ?
C45 H45 0.9500 . ?
S4 O42 1.4585(17) . ?
S4 O41 1.4631(17) . ?
S4 O43 1.4638(17) . ?
O5 C51 1.367(3) . ?
O5 H5 0.8501 . ?
C50 C82 1.516(3) . ?
C50 C56 1.518(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.401(3) . ?
C51 C56 1.401(3) . ?
C52 C53 1.392(3) . ?
C52 C60 1.513(3) . ?
C53 C54 1.395(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(3) . ?
C54 S5 1.760(2) . ?
C55 C56 1.393(3) . ?
C55 H55 0.9500 . ?
S5 O51 1.4594(18) . ?
S5 O52 1.4615(17) . ?
S5 O53 1.4633(17) . ?
O6 C61 1.375(3) . ?
O6 H6 0.8501 . ?
C60 C66 1.521(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.400(3) . ?
C61 C66 1.403(3) . ?
C62 C63 1.392(3) . ?
C62 C70 1.525(3) . ?
C63 C64 1.393(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(3) . ?
C64 S6 1.765(2) . ?
C65 C66 1.394(3) . ?
C65 H65 0.9500 . ?
S6 O61 1.4568(18) . ?
S6 O62 1.4586(19) . ?
S6 O63 1.4622(18) . ?
O7 C71 1.367(3) . ?
O7 H7 0.8501 . ?
C70 C76 1.521(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.395(3) . ?
C71 C76 1.401(3) . ?
C72 C73 1.387(3) . ?
C72 C80 1.522(3) . ?
C73 C74 1.386(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(3) . ?
C74 S7 1.763(2) . ?
C75 C76 1.392(3) . ?
C75 H75 0.9500 . ?
S7 O71 1.4583(18) . ?
S7 O72 1.461(2) . ?
S7 O73 1.467(2) . ?
O8 C81 1.374(3) . ?
O8 H8 0.8501 . ?
C80 C86 1.522(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.400(3) . ?
C81 C86 1.401(3) . ?
C82 C83 1.385(3) . ?
C83 C84 1.391(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.397(3) . ?
C84 S8 1.767(2) . ?
C85 C86 1.392(3) . ?
C85 H85 0.9500 . ?
S8 O83 1.444(2) . ?
S8 O81 1.4629(18) . ?
S8 O82 1.4688(19) . ?
C1 C2 1.390(3) . ?
C1 C6 1.391(3) . ?
C1 C01 1.510(3) . ?
C2 C3 1.402(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(3) . ?
C3 C91 1.516(3) . ?
C4 C5 1.388(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N01 C02 1.323(3) . ?
N01 C04 1.371(3) . ?
N01 C01 1.484(3) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
N02 C02 1.329(3) . ?
N02 C03 1.373(3) . ?
N02 C05 1.461(3) . ?
C02 H02 0.9500 . ?
C03 C04 1.358(4) . ?
C03 H03 0.9500 . ?
C04 H04 0.9500 . ?
C05 H05A 0.9800 . ?
C05 H05B 0.9800 . ?
C05 H05C 0.9800 . ?
N91 C92 1.327(3) . ?
N91 C94 1.386(3) . ?
N91 C91 1.465(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
N92 C92 1.323(3) . ?
N92 C93 1.381(3) . ?
N92 C95 1.468(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.356(4) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O01W H01Y 0.849(5) . ?
O01W H01Z 0.849(5) . ?
O02W H02Y 0.849(5) . ?
O02W H02Z 0.850(5) . ?
O03W H03Y 0.849(5) . ?
O03W H03Z 0.849(5) . ?
O04W H04Y 0.850(5) . ?
O04W H04Z 0.850(5) . ?
O05W H05Y 0.851(5) . ?
O05W H05Z 0.848(5) . ?
O06W H06Y 0.851(5) . ?
O06W H06Z 0.849(5) . ?
O07W H07Y 0.849(5) . ?
O07W H07Z 0.848(5) . ?
O08W H08Y 0.847(5) . ?
O08W H08Z 0.847(5) . ?
O09W H09Y 0.851(5) . ?
O09W H09Z 0.849(5) . ?
O10W H10Y 0.851(5) . ?
O10W H10Z 0.852(5) . ?
O11W H11Y 0.850(5) . ?
O11W H11Z 0.849(5) . ?
O12W H12Y 0.851(5) . ?
O12W H12Z 0.848(5) . ?
O13W H13Y 0.851(5) . ?
O13W H13Z 0.849(5) . ?
O14W H14Y 0.850(5) . ?
O14W H14Z 0.848(5) . ?
O15W H15Y 0.849(5) . ?
O15W H15Z 0.849(5) . ?
O16W H16Y 0.847(5) . ?
O16W H16Z 0.848(5) . ?
O17W H17Y 0.849(5) . ?
O17W H17Z 0.848(5) . ?
O18W H18Y 0.846(5) . ?
O18W H18Z 0.849(5) . ?
O19W H19Y 0.849(5) . ?
O19W H19Z 0.848(5) . ?
O20W H20Y 0.850(5) . ?
O20W H20Z 0.849(5) . ?
O21W H21Y 0.849(5) . ?
O21W H21Z 0.847(5) . ?
O22W H22Y 0.849(5) . ?
O22W H22Z 0.847(5) . ?
O23W H23Y 0.848(5) . ?
O23W H23Z 0.849(5) . ?
O24W H24Y 0.849(5) . ?
O24W H24Z 0.850(5) . ?
O25W H25Y 0.848(5) . ?
O25W H25Z 0.848(5) . ?
O26W H26Y 0.849(5) . ?
O26W H26Z 0.850(5) . ?
O27W H27Y 0.848(5) . ?
O27W H27Z 0.851(5) . ?
O28W H28Y 0.849(5) . ?
O28W H28Z 0.846(5) . ?
O29W H29Y 0.850(5) . ?
O29W H29Z 0.851(5) . ?
O30W H30Y 0.851(5) . ?
O30W H30Z 0.849(5) . ?
O31W H31Y 0.850(5) . ?
O31W H31Z 0.851(5) . ?
O32W H32Y 0.848(5) . ?
O32W H32Z 0.848(5) . ?
O33W H33Y 0.848(5) . ?
O33W H33Z 0.850(5) . ?

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
O11W Gd1 O13W 102.45(7) . . ?
O11W Gd1 O16W 86.49(7) . . ?
O13W Gd1 O16W 144.44(6) . . ?
O11W Gd1 O18W 143.07(6) . . ?
O13W Gd1 O18W 92.51(7) . . ?
O16W Gd1 O18W 100.70(6) . . ?
O11W Gd1 O14W 80.41(6) . . ?
O13W Gd1 O14W 69.70(6) . . ?
O16W Gd1 O14W 145.75(6) . . ?
O18W Gd1 O14W 73.41(6) . . ?
O11W Gd1 O15W 74.18(6) . . ?
O13W Gd1 O15W 142.45(6) . . ?
O16W Gd1 O15W 73.10(6) . . ?
O18W Gd1 O15W 73.51(6) . . ?
O14W Gd1 O15W 72.91(6) . . ?
O11W Gd1 O17W 144.96(6) . . ?
O13W Gd1 O17W 78.80(6) . . ?
O16W Gd1 O17W 74.81(6) . . ?
O18W Gd1 O17W 70.74(6) . . ?
O14W Gd1 O17W 130.42(6) . . ?
O15W Gd1 O17W 125.55(6) . . ?
O11W Gd1 O12W 73.81(6) . . ?
O13W Gd1 O12W 70.58(6) . . ?
O16W Gd1 O12W 79.38(6) . . ?
O18W Gd1 O12W 143.04(6) . . ?
O14W Gd1 O12W 125.79(6) . . ?
O15W Gd1 O12W 138.58(6) . . ?
O17W Gd1 O12W 73.77(6) . . ?
O27W Gd2 O21W 138.31(6) . . ?
O27W Gd2 O26W 75.27(7) . . ?
O21W Gd2 O26W 83.09(6) . . ?
O27W Gd2 O24W 93.82(7) . . ?
O21W Gd2 O24W 78.20(6) . . ?
O26W Gd2 O24W 136.94(6) . . ?
O27W Gd2 O23W 136.78(7) . . ?
O21W Gd2 O23W 79.78(6) . . ?
O26W Gd2 O23W 141.83(6) . . ?
O24W Gd2 O23W 71.70(6) . . ?
O27W Gd2 O28W 74.09(7) . . ?
O21W Gd2 O28W 135.07(6) . . ?
O26W Gd2 O28W 77.29(6) . . ?
O24W Gd2 O28W 140.38(7) . . ?
O23W Gd2 O28W 91.34(6) . . ?
O27W Gd2 O25W 70.62(7) . . ?
O21W Gd2 O25W 68.64(6) . . ?
O26W Gd2 O25W 70.25(6) . . ?
O24W Gd2 O25W 66.86(6) . . ?
O23W Gd2 O25W 131.72(6) . . ?
O28W Gd2 O25W 136.74(6) . . ?
O27W Gd2 O22W 132.90(6) . . ?
O21W Gd2 O22W 69.68(6) . . ?
O26W Gd2 O22W 72.56(6) . . ?
O24W Gd2 O22W 132.98(6) . . ?
O23W Gd2 O22W 69.55(6) . . ?
O28W Gd2 O22W 65.98(6) . . ?
O25W Gd2 O22W 126.31(6) . . ?
O27W Gd2 O29W 69.27(7) . . ?
O21W Gd2 O29W 139.21(6) . . ?
O26W Gd2 O29W 137.65(7) . . ?
O24W Gd2 O29W 69.04(7) . . ?
O23W Gd2 O29W 67.53(7) . . ?
O28W Gd2 O29W 71.41(7) . . ?
O25W Gd2 O29W 116.49(7) . . ?
O22W Gd2 O29W 117.12(7) . . ?
C11 O1 H1 109.5 . . ?
C16 C10 C42 109.35(17) . . ?
C16 C10 H10A 109.8 . . ?
C42 C10 H10A 109.8 . . ?
C16 C10 H10B 109.8 . . ?
C42 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
O1 C11 C16 115.61(19) . . ?
O1 C11 C12 122.9(2) . . ?
C16 C11 C12 121.5(2) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C20 120.55(19) . . ?
C11 C12 C20 120.9(2) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 S1 118.34(17) . . ?
C13 C14 S1 121.25(17) . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 118.7(2) . . ?
C15 C16 C10 121.0(2) . . ?
C11 C16 C10 120.14(19) . . ?
O12 S1 O11 113.66(10) . . ?
O12 S1 O13 112.52(11) . . ?
O11 S1 O13 109.75(10) . . ?
O12 S1 C14 106.10(10) . . ?
O11 S1 C14 107.01(10) . . ?
O13 S1 C14 107.39(10) . . ?
C21 O2 H2 109.5 . . ?
C26 C20 C12 111.36(17) . . ?
C26 C20 H20A 109.4 . . ?
C12 C20 H20A 109.4 . . ?
C26 C20 H20B 109.4 . . ?
C12 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O2 C21 C22 122.19(19) . . ?
O2 C21 C26 115.98(18) . . ?
C22 C21 C26 121.8(2) . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C30 118.24(19) . . ?
C21 C22 C30 123.50(19) . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 S2 120.70(16) . . ?
C25 C24 S2 118.80(17) . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 118.40(19) . . ?
C25 C26 C20 119.31(19) . . ?
C21 C26 C20 122.13(19) . . ?
O21 S2 O23 114.32(13) . . ?
O21 S2 O22 112.44(11) . . ?
O23 S2 O22 110.64(12) . . ?
O21 S2 C24 107.61(11) . . ?
O23 S2 C24 103.65(11) . . ?
O22 S2 C24 107.52(10) . . ?
C31 O3 H3 109.5 . . ?
C22 C30 C36 110.18(17) . . ?
C22 C30 H30A 109.6 . . ?
C36 C30 H30A 109.6 . . ?
C22 C30 H30B 109.6 . . ?
C36 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
O3 C31 C32 123.56(19) . . ?
O3 C31 C36 115.22(19) . . ?
C32 C31 C36 121.21(19) . . ?
C33 C32 C31 118.40(19) . . ?
C33 C32 C40 119.27(19) . . ?
C31 C32 C40 122.32(19) . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.90(19) . . ?
C35 C34 S3 120.56(16) . . ?
C33 C34 S3 118.45(16) . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 119.3(2) . . ?
C35 C36 C30 120.79(19) . . ?
C31 C36 C30 119.82(19) . . ?
O31 S3 O33 113.55(10) . . ?
O31 S3 O32 112.14(10) . . ?
O33 S3 O32 110.92(10) . . ?
O31 S3 C34 107.06(10) . . ?
O33 S3 C34 106.75(10) . . ?
O32 S3 C34 105.89(10) . . ?
C41 O4 H4 109.5 . . ?
C46 C40 C32 112.18(17) . . ?
C46 C40 H40A 109.2 . . ?
C32 C40 H40A 109.2 . . ?
C46 C40 H40B 109.2 . . ?
C32 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
O4 C41 C46 114.89(19) . . ?
O4 C41 C42 124.26(19) . . ?
C46 C41 C42 120.8(2) . . ?
C43 C42 C41 118.11(19) . . ?
C43 C42 C10 117.36(19) . . ?
C41 C42 C10 124.5(2) . . ?
C42 C43 C44 121.4(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 S4 122.46(17) . . ?
C43 C44 S4 117.13(17) . . ?
C44 C45 C46 119.6(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 119.6(2) . . ?
C45 C46 C40 119.95(19) . . ?
C41 C46 C40 120.4(2) . . ?
O42 S4 O41 112.86(10) . . ?
O42 S4 O43 111.76(10) . . ?
O41 S4 O43 111.31(10) . . ?
O42 S4 C44 106.68(10) . . ?
O41 S4 C44 108.10(10) . . ?
O43 S4 C44 105.69(10) . . ?
C51 O5 H5 109.5 . . ?
C82 C50 C56 114.25(18) . . ?
C82 C50 H50A 108.7 . . ?
C56 C50 H50A 108.7 . . ?
C82 C50 H50B 108.7 . . ?
C56 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
O5 C51 C52 119.1(2) . . ?
O5 C51 C56 118.5(2) . . ?
C52 C51 C56 122.3(2) . . ?
C53 C52 C51 118.4(2) . . ?
C53 C52 C60 119.9(2) . . ?
C51 C52 C60 121.6(2) . . ?
C52 C53 C54 120.0(2) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.9(2) . . ?
C55 C54 S5 121.39(17) . . ?
C53 C54 S5 117.64(17) . . ?
C54 C55 C56 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 118.0(2) . . ?
C55 C56 C50 120.5(2) . . ?
C51 C56 C50 121.4(2) . . ?
O51 S5 O52 111.81(11) . . ?
O51 S5 O53 113.13(10) . . ?
O52 S5 O53 111.57(10) . . ?
O51 S5 C54 106.38(10) . . ?
O52 S5 C54 106.34(10) . . ?
O53 S5 C54 107.12(11) . . ?
C61 O6 H6 109.5 . . ?
C52 C60 C66 110.51(18) . . ?
C52 C60 H60A 109.5 . . ?
C66 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
C66 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
O6 C61 C62 120.07(19) . . ?
O6 C61 C66 118.04(19) . . ?
C62 C61 C66 121.9(2) . . ?
C63 C62 C61 118.5(2) . . ?
C63 C62 C70 118.84(19) . . ?
C61 C62 C70 122.6(2) . . ?
C62 C63 C64 120.5(2) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C65 120.4(2) . . ?
C63 C64 S6 121.29(17) . . ?
C65 C64 S6 118.32(17) . . ?
C66 C65 C64 120.4(2) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C61 118.4(2) . . ?
C65 C66 C60 119.1(2) . . ?
C61 C66 C60 122.4(2) . . ?
O61 S6 O62 112.69(11) . . ?
O61 S6 O63 112.85(11) . . ?
O62 S6 O63 110.81(11) . . ?
O61 S6 C64 107.41(10) . . ?
O62 S6 C64 106.92(11) . . ?
O63 S6 C64 105.67(10) . . ?
C71 O7 H7 109.5 . . ?
C76 C70 C62 112.30(18) . . ?
C76 C70 H70A 109.1 . . ?
C62 C70 H70A 109.1 . . ?
C76 C70 H70B 109.1 . . ?
C62 C70 H70B 109.1 . . ?
H70A C70 H70B 107.9 . . ?
O7 C71 C72 119.36(19) . . ?
O7 C71 C76 118.5(2) . . ?
C72 C71 C76 122.1(2) . . ?
C73 C72 C71 118.4(2) . . ?
C73 C72 C80 119.7(2) . . ?
C71 C72 C80 121.9(2) . . ?
C74 C73 C72 120.2(2) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 121.2(2) . . ?
C73 C74 S7 117.69(17) . . ?
C75 C74 S7 121.11(17) . . ?
C74 C75 C76 119.8(2) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C75 C76 C71 118.4(2) . . ?
C75 C76 C70 121.03(19) . . ?
C71 C76 C70 120.60(19) . . ?
O71 S7 O72 111.74(11) . . ?
O71 S7 O73 111.59(11) . . ?
O72 S7 O73 112.86(12) . . ?
O71 S7 C74 107.37(11) . . ?
O72 S7 C74 106.69(11) . . ?
O73 S7 C74 106.15(11) . . ?
C81 O8 H8 109.5 . . ?
C72 C80 C86 112.89(18) . . ?
C72 C80 H80A 109.0 . . ?
C86 C80 H80A 109.0 . . ?
C72 C80 H80B 109.0 . . ?
C86 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
O8 C81 C82 119.3(2) . . ?
O8 C81 C86 118.82(19) . . ?
C82 C81 C86 121.9(2) . . ?
C83 C82 C81 118.4(2) . . ?
C83 C82 C50 119.88(19) . . ?
C81 C82 C50 121.7(2) . . ?
C82 C83 C84 120.7(2) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C83 C84 C85 120.3(2) . . ?
C83 C84 S8 119.42(17) . . ?
C85 C84 S8 120.18(18) . . ?
C86 C85 C84 120.2(2) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C81 118.4(2) . . ?
C85 C86 C80 119.7(2) . . ?
C81 C86 C80 121.9(2) . . ?
O83 S8 O81 114.07(12) . . ?
O83 S8 O82 111.44(13) . . ?
O81 S8 O82 110.62(11) . . ?
O83 S8 C84 106.97(12) . . ?
O81 S8 C84 106.10(11) . . ?
O82 S8 C84 107.21(11) . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 C01 120.1(2) . . ?
C6 C1 C01 120.3(2) . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 C91 123.1(2) . . ?
C2 C3 C91 117.7(2) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C02 N01 C04 108.7(2) . . ?
C02 N01 C01 126.8(2) . . ?
C04 N01 C01 124.5(2) . . ?
N01 C01 C1 112.12(19) . . ?
N01 C01 H01A 109.2 . . ?
C1 C01 H01A 109.2 . . ?
N01 C01 H01B 109.2 . . ?
C1 C01 H01B 109.2 . . ?
H01A C01 H01B 107.9 . . ?
C02 N02 C03 108.8(2) . . ?
C02 N02 C05 125.2(2) . . ?
C03 N02 C05 125.9(2) . . ?
N01 C02 N02 108.8(2) . . ?
N01 C02 H02 125.6 . . ?
N02 C02 H02 125.6 . . ?
C04 C03 N02 106.6(2) . . ?
C04 C03 H03 126.7 . . ?
N02 C03 H03 126.7 . . ?
C03 C04 N01 107.2(2) . . ?
C03 C04 H04 126.4 . . ?
N01 C04 H04 126.4 . . ?
N02 C05 H05A 109.5 . . ?
N02 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
N02 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
C92 N91 C94 108.4(2) . . ?
C92 N91 C91 125.2(2) . . ?
C94 N91 C91 126.4(2) . . ?
N91 C91 C3 113.7(2) . . ?
N91 C91 H91A 108.8 . . ?
C3 C91 H91A 108.8 . . ?
N91 C91 H91B 108.8 . . ?
C3 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C92 N92 C93 108.5(2) . . ?
C92 N92 C95 125.3(2) . . ?
C93 N92 C95 126.2(2) . . ?
N92 C92 N91 109.2(2) . . ?
N92 C92 H92 125.4 . . ?
N91 C92 H92 125.4 . . ?
C94 C93 N92 107.2(2) . . ?
C94 C93 H93 126.4 . . ?
N92 C93 H93 126.4 . . ?
C93 C94 N91 106.7(2) . . ?
C93 C94 H94 126.7 . . ?
N91 C94 H94 126.7 . . ?
N92 C95 H95A 109.5 . . ?
N92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
H01Y O01W H01Z 104.9(12) . . ?
H02Y O02W H02Z 103.7(12) . . ?
H03Y O03W H03Z 104.3(12) . . ?
H04Y O04W H04Z 104.8(12) . . ?
H05Y O05W H05Z 104.4(12) . . ?
H06Y O06W H06Z 104.1(12) . . ?
H07Y O07W H07Z 104.9(12) . . ?
H08Y O08W H08Z 105.9(12) . . ?
H09Y O09W H09Z 104.3(12) . . ?
H10Y O10W H10Z 104.2(12) . . ?
Gd1 O11W H11Y 122.9(11) . . ?
Gd1 O11W H11Z 123.0(11) . . ?
H11Y O11W H11Z 104.9(12) . . ?
Gd1 O12W H12Y 122.3(11) . . ?
Gd1 O12W H12Z 123.6(11) . . ?
H12Y O12W H12Z 104.6(12) . . ?
Gd1 O13W H13Y 127.1(9) . . ?
Gd1 O13W H13Z 128.2(9) . . ?
H13Y O13W H13Z 104.0(12) . . ?
Gd1 O14W H14Y 118.0(13) . . ?
Gd1 O14W H14Z 118.5(13) . . ?
H14Y O14W H14Z 105.2(12) . . ?
Gd1 O15W H15Y 122.7(11) . . ?
Gd1 O15W H15Z 122.9(11) . . ?
H15Y O15W H15Z 105.0(12) . . ?
Gd1 O16W H16Y 125.7(9) . . ?
Gd1 O16W H16Z 126.0(10) . . ?
H16Y O16W H16Z 105.9(12) . . ?
Gd1 O17W H17Y 119.8(12) . . ?
Gd1 O17W H17Z 119.7(12) . . ?
H17Y O17W H17Z 104.9(12) . . ?
Gd1 O18W H18Y 123.1(11) . . ?
Gd1 O18W H18Z 122.2(11) . . ?
H18Y O18W H18Z 105.1(12) . . ?
H19Y O19W H19Z 104.9(12) . . ?
H20Y O20W H20Z 106.1(12) . . ?
Gd2 O21W H21Y 116.1(13) . . ?
Gd2 O21W H21Z 116.7(13) . . ?
H21Y O21W H21Z 105.0(12) . . ?
Gd2 O22W H22Y 124.1(10) . . ?
Gd2 O22W H22Z 124.8(10) . . ?
H22Y O22W H22Z 104.8(12) . . ?
Gd2 O23W H23Y 127.0(9) . . ?
Gd2 O23W H23Z 126.7(9) . . ?
H23Y O23W H23Z 105.1(12) . . ?
Gd2 O24W H24Y 127.6(9) . . ?
Gd2 O24W H24Z 127.2(9) . . ?
H24Y O24W H24Z 105.0(12) . . ?
Gd2 O25W H25Y 127.8(8) . . ?
Gd2 O25W H25Z 127.6(8) . . ?
H25Y O25W H25Z 104.6(12) . . ?
Gd2 O26W H26Y 126.8(9) . . ?
Gd2 O26W H26Z 126.9(9) . . ?
H26Y O26W H26Z 105.1(12) . . ?
Gd2 O27W H27Y 127.1(9) . . ?
Gd2 O27W H27Z 126.3(9) . . ?
H27Y O27W H27Z 105.3(12) . . ?
Gd2 O28W H28Y 126.9(8) . . ?
Gd2 O28W H28Z 127.7(9) . . ?
H28Y O28W H28Z 105.3(12) . . ?
Gd2 O29W H29Y 127.6(9) . . ?
Gd2 O29W H29Z 127.5(9) . . ?
H29Y O29W H29Z 104.6(12) . . ?
H30Y O30W H30Z 104.0(12) . . ?
H31Y O31W H31Z 105.1(12) . . ?
H32Y O32W H32Z 104.9(12) . . ?
H33Y O33W H33Z 105.0(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 -180.0(2) . . . . ?
C16 C11 C12 C13 0.8(3) . . . . ?
O1 C11 C12 C20 -2.3(3) . . . . ?
C16 C11 C12 C20 178.4(2) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C20 C12 C13 C14 -178.10(19) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C12 C13 C14 S1 179.19(16) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
S1 C14 C15 C16 -178.84(16) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C14 C15 C16 C10 175.59(19) . . . . ?
O1 C11 C16 C15 -179.74(19) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
O1 C11 C16 C10 4.3(3) . . . . ?
C12 C11 C16 C10 -176.33(19) . . . . ?
C42 C10 C16 C15 -95.2(2) . . . . ?
C42 C10 C16 C11 80.6(2) . . . . ?
C15 C14 S1 O12 -50.27(19) . . . . ?
C13 C14 S1 O12 130.26(18) . . . . ?
C15 C14 S1 O11 -171.94(16) . . . . ?
C13 C14 S1 O11 8.6(2) . . . . ?
C15 C14 S1 O13 70.27(19) . . . . ?
C13 C14 S1 O13 -109.20(19) . . . . ?
C13 C12 C20 C26 99.2(2) . . . . ?
C11 C12 C20 C26 -78.5(2) . . . . ?
O2 C21 C22 C23 178.78(19) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
O2 C21 C22 C30 -4.1(3) . . . . ?
C26 C21 C22 C30 177.0(2) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C30 C22 C23 C24 -177.03(19) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C22 C23 C24 S2 175.94(16) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
S2 C24 C25 C26 -176.41(17) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C24 C25 C26 C20 176.02(19) . . . . ?
O2 C21 C26 C25 -179.23(18) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
O2 C21 C26 C20 5.4(3) . . . . ?
C22 C21 C26 C20 -175.64(19) . . . . ?
C12 C20 C26 C25 -75.9(2) . . . . ?
C12 C20 C26 C21 99.4(2) . . . . ?
C23 C24 S2 O21 -17.1(2) . . . . ?
C25 C24 S2 O21 159.00(18) . . . . ?
C23 C24 S2 O23 -138.51(19) . . . . ?
C25 C24 S2 O23 37.5(2) . . . . ?
C23 C24 S2 O22 104.29(19) . . . . ?
C25 C24 S2 O22 -79.65(19) . . . . ?
C23 C22 C30 C36 71.8(2) . . . . ?
C21 C22 C30 C36 -105.4(2) . . . . ?
O3 C31 C32 C33 -179.5(2) . . . . ?
C36 C31 C32 C33 1.5(3) . . . . ?
O3 C31 C32 C40 -1.2(3) . . . . ?
C36 C31 C32 C40 179.8(2) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C40 C32 C33 C34 -178.99(19) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C32 C33 C34 S3 176.45(17) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
S3 C34 C35 C36 -176.44(17) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C34 C35 C36 C30 176.98(19) . . . . ?
O3 C31 C36 C35 179.35(19) . . . . ?
C32 C31 C36 C35 -1.5(3) . . . . ?
O3 C31 C36 C30 3.0(3) . . . . ?
C32 C31 C36 C30 -177.85(19) . . . . ?
C22 C30 C36 C35 -100.6(2) . . . . ?
C22 C30 C36 C31 75.6(2) . . . . ?
C35 C34 S3 O31 -13.7(2) . . . . ?
C33 C34 S3 O31 169.61(17) . . . . ?
C35 C34 S3 O33 -135.64(18) . . . . ?
C33 C34 S3 O33 47.7(2) . . . . ?
C35 C34 S3 O32 106.10(19) . . . . ?
C33 C34 S3 O32 -70.57(19) . . . . ?
C33 C32 C40 C46 105.6(2) . . . . ?
C31 C32 C40 C46 -72.7(3) . . . . ?
O4 C41 C42 C43 176.90(19) . . . . ?
C46 C41 C42 C43 -2.1(3) . . . . ?
O4 C41 C42 C10 -5.2(3) . . . . ?
C46 C41 C42 C10 175.82(19) . . . . ?
C16 C10 C42 C43 74.0(2) . . . . ?
C16 C10 C42 C41 -103.9(2) . . . . ?
C41 C42 C43 C44 1.5(3) . . . . ?
C10 C42 C43 C44 -176.54(19) . . . . ?
C42 C43 C44 C45 0.5(3) . . . . ?
C42 C43 C44 S4 -179.22(16) . . . . ?
C43 C44 C45 C46 -1.9(3) . . . . ?
S4 C44 C45 C46 177.76(16) . . . . ?
C44 C45 C46 C41 1.4(3) . . . . ?
C44 C45 C46 C40 -179.82(19) . . . . ?
O4 C41 C46 C45 -178.40(18) . . . . ?
C42 C41 C46 C45 0.6(3) . . . . ?
O4 C41 C46 C40 2.8(3) . . . . ?
C42 C41 C46 C40 -178.17(19) . . . . ?
C32 C40 C46 C45 -80.8(2) . . . . ?
C32 C40 C46 C41 98.0(2) . . . . ?
C45 C44 S4 O42 120.51(18) . . . . ?
C43 C44 S4 O42 -59.79(19) . . . . ?
C45 C44 S4 O41 -1.1(2) . . . . ?
C43 C44 S4 O41 178.56(16) . . . . ?
C45 C44 S4 O43 -120.40(18) . . . . ?
C43 C44 S4 O43 59.30(19) . . . . ?
O5 C51 C52 C53 177.7(2) . . . . ?
C56 C51 C52 C53 -0.9(3) . . . . ?
O5 C51 C52 C60 -7.0(3) . . . . ?
C56 C51 C52 C60 174.4(2) . . . . ?
C51 C52 C53 C54 0.8(3) . . . . ?
C60 C52 C53 C54 -174.6(2) . . . . ?
C52 C53 C54 C55 -0.5(3) . . . . ?
C52 C53 C54 S5 -177.38(17) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
S5 C54 C55 C56 177.12(17) . . . . ?
C54 C55 C56 C51 -0.5(3) . . . . ?
C54 C55 C56 C50 179.1(2) . . . . ?
O5 C51 C56 C55 -177.8(2) . . . . ?
C52 C51 C56 C55 0.8(3) . . . . ?
O5 C51 C56 C50 2.6(3) . . . . ?
C52 C51 C56 C50 -178.8(2) . . . . ?
C82 C50 C56 C55 -95.1(2) . . . . ?
C82 C50 C56 C51 84.4(3) . . . . ?
C55 C54 S5 O51 141.25(19) . . . . ?
C53 C54 S5 O51 -41.9(2) . . . . ?
C55 C54 S5 O52 -99.4(2) . . . . ?
C53 C54 S5 O52 77.46(19) . . . . ?
C55 C54 S5 O53 20.0(2) . . . . ?
C53 C54 S5 O53 -163.12(17) . . . . ?
C53 C52 C60 C66 93.8(2) . . . . ?
C51 C52 C60 C66 -81.4(3) . . . . ?
O6 C61 C62 C63 178.49(19) . . . . ?
C66 C61 C62 C63 0.1(3) . . . . ?
O6 C61 C62 C70 -2.4(3) . . . . ?
C66 C61 C62 C70 179.3(2) . . . . ?
C61 C62 C63 C64 -0.8(3) . . . . ?
C70 C62 C63 C64 -180.0(2) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
C62 C63 C64 S6 -178.11(17) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
S6 C64 C65 C66 178.91(17) . . . . ?
C64 C65 C66 C61 -0.7(3) . . . . ?
C64 C65 C66 C60 176.7(2) . . . . ?
O6 C61 C66 C65 -177.78(19) . . . . ?
C62 C61 C66 C65 0.6(3) . . . . ?
O6 C61 C66 C60 4.9(3) . . . . ?
C62 C61 C66 C60 -176.7(2) . . . . ?
C52 C60 C66 C65 -79.9(3) . . . . ?
C52 C60 C66 C61 97.4(2) . . . . ?
C63 C64 S6 O61 -9.1(2) . . . . ?
C65 C64 S6 O61 172.04(18) . . . . ?
C63 C64 S6 O62 112.06(19) . . . . ?
C65 C64 S6 O62 -66.8(2) . . . . ?
C63 C64 S6 O63 -129.84(19) . . . . ?
C65 C64 S6 O63 51.3(2) . . . . ?
C63 C62 C70 C76 81.2(2) . . . . ?
C61 C62 C70 C76 -97.9(2) . . . . ?
O7 C71 C72 C73 176.78(19) . . . . ?
C76 C71 C72 C73 -1.3(3) . . . . ?
O7 C71 C72 C80 -2.5(3) . . . . ?
C76 C71 C72 C80 179.4(2) . . . . ?
C71 C72 C73 C74 0.1(3) . . . . ?
C80 C72 C73 C74 179.4(2) . . . . ?
C72 C73 C74 C75 1.4(3) . . . . ?
C72 C73 C74 S7 179.00(17) . . . . ?
C73 C74 C75 C76 -1.6(3) . . . . ?
S7 C74 C75 C76 -179.12(17) . . . . ?
C74 C75 C76 C71 0.4(3) . . . . ?
C74 C75 C76 C70 179.9(2) . . . . ?
O7 C71 C76 C75 -177.00(19) . . . . ?
C72 C71 C76 C75 1.1(3) . . . . ?
O7 C71 C76 C70 3.5(3) . . . . ?
C72 C71 C76 C70 -178.4(2) . . . . ?
C62 C70 C76 C75 -102.0(2) . . . . ?
C62 C70 C76 C71 77.5(3) . . . . ?
C73 C74 S7 O71 38.6(2) . . . . ?
C75 C74 S7 O71 -143.83(19) . . . . ?
C73 C74 S7 O72 158.49(18) . . . . ?
C75 C74 S7 O72 -23.9(2) . . . . ?
C73 C74 S7 O73 -80.9(2) . . . . ?
C75 C74 S7 O73 96.7(2) . . . . ?
C73 C72 C80 C86 99.8(2) . . . . ?
C71 C72 C80 C86 -80.9(3) . . . . ?
O8 C81 C82 C83 174.51(19) . . . . ?
C86 C81 C82 C83 -4.4(3) . . . . ?
O8 C81 C82 C50 -4.3(3) . . . . ?
C86 C81 C82 C50 176.8(2) . . . . ?
C56 C50 C82 C83 88.0(2) . . . . ?
C56 C50 C82 C81 -93.2(3) . . . . ?
C81 C82 C83 C84 2.3(3) . . . . ?
C50 C82 C83 C84 -178.9(2) . . . . ?
C82 C83 C84 C85 0.9(3) . . . . ?
C82 C83 C84 S8 -176.14(17) . . . . ?
C83 C84 C85 C86 -2.0(3) . . . . ?
S8 C84 C85 C86 174.99(17) . . . . ?
C84 C85 C86 C81 -0.1(3) . . . . ?
C84 C85 C86 C80 179.6(2) . . . . ?
O8 C81 C86 C85 -175.62(19) . . . . ?
C82 C81 C86 C85 3.3(3) . . . . ?
O8 C81 C86 C80 4.7(3) . . . . ?
C82 C81 C86 C80 -176.3(2) . . . . ?
C72 C80 C86 C85 -85.6(3) . . . . ?
C72 C80 C86 C81 94.1(3) . . . . ?
C83 C84 S8 O83 -152.19(19) . . . . ?
C85 C84 S8 O83 30.8(2) . . . . ?
C83 C84 S8 O81 -30.1(2) . . . . ?
C85 C84 S8 O81 152.90(18) . . . . ?
C83 C84 S8 O82 88.2(2) . . . . ?
C85 C84 S8 O82 -88.9(2) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C01 C1 C2 C3 178.6(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C2 C3 C91 179.4(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C91 C3 C4 C5 -179.5(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C01 C1 C6 C5 -178.1(2) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C02 N01 C01 C1 -5.2(3) . . . . ?
C04 N01 C01 C1 173.4(2) . . . . ?
C2 C1 C01 N01 96.7(3) . . . . ?
C6 C1 C01 N01 -84.4(3) . . . . ?
C04 N01 C02 N02 -0.1(3) . . . . ?
C01 N01 C02 N02 178.7(2) . . . . ?
C03 N02 C02 N01 -0.3(3) . . . . ?
C05 N02 C02 N01 -176.3(2) . . . . ?
C02 N02 C03 C04 0.5(3) . . . . ?
C05 N02 C03 C04 176.5(2) . . . . ?
N02 C03 C04 N01 -0.6(3) . . . . ?
C02 N01 C04 C03 0.5(3) . . . . ?
C01 N01 C04 C03 -178.4(2) . . . . ?
C92 N91 C91 C3 95.0(3) . . . . ?
C94 N91 C91 C3 -84.5(3) . . . . ?
C4 C3 C91 N91 -10.2(4) . . . . ?
C2 C3 C91 N91 170.5(2) . . . . ?
C93 N92 C92 N91 -0.3(3) . . . . ?
C95 N92 C92 N91 -178.2(2) . . . . ?
C94 N91 C92 N92 0.4(3) . . . . ?
C91 N91 C92 N92 -179.2(2) . . . . ?
C92 N92 C93 C94 0.1(3) . . . . ?
C95 N92 C93 C94 177.9(2) . . . . ?
N92 C93 C94 N91 0.1(3) . . . . ?
C92 N91 C94 C93 -0.3(3) . . . . ?
C91 N91 C94 C93 179.2(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
O1 H1 O2 0.85 1.98 2.786(2) 157.8 . yes
O2 H2 O3 0.85 2.24 2.848(2) 128.9 . yes
O2 H2 O62 0.85 2.30 2.955(2) 134.4 2_566 yes
O3 H3 O4 0.85 1.83 2.670(2) 168.1 . yes
O4 H4 O06W 0.85 1.78 2.557(2) 151.1 1_465 yes
O5 H5 O6 0.85 1.95 2.775(2) 163.6 . yes
O6 H6 O7 0.85 1.88 2.682(2) 156.9 . yes
O7 H7 O8 0.85 1.88 2.682(2) 156.6 . yes
O8 H8 O5 0.85 1.86 2.697(2) 166.6 . yes
O01W H01Y O41 0.849(5) 1.970(10) 2.798(2) 165(3) . yes
O01W H01Z O63 0.849(5) 1.925(9) 2.759(2) 167(3) 2_666 yes
O02W H02Y O43 0.849(5) 1.922(10) 2.749(2) 164(3) 1_545 yes
O02W H02Z O51 0.850(5) 2.025(9) 2.864(2) 169(3) 2_656 yes
O03W H03Y O12 0.849(5) 1.877(6) 2.721(2) 173(3) 2_675 yes
O03W H03Z O62 0.849(5) 1.938(6) 2.785(2) 176(3) 2_666 yes
O04W H04Y O13 0.850(5) 1.901(7) 2.742(2) 170(3) 1_545 yes
O04W H04Z O42 0.850(5) 1.991(9) 2.826(2) 167(3) 1_545 yes
O05W H05Y O03W 0.851(5) 1.900(6) 2.749(3) 176(3) . yes
O05W H05Z O41 0.848(5) 2.310(13) 3.114(2) 158(3) . yes
O06W H06Y O08W 0.851(5) 1.836(7) 2.684(3) 174(3) . yes
O06W H06Z O11 0.849(5) 1.927(11) 2.750(2) 163(3) 2_665 yes
O07W H07Y O42 0.849(5) 2.032(6) 2.880(2) 177(3) . yes
O07W H07Z O03W 0.848(5) 2.089(11) 2.902(3) 160(3) . yes
O08W H08Y O09W 0.847(5) 2.006(12) 2.818(3) 161(3) . yes
O08W H08Z O05W 0.847(5) 2.012(8) 2.842(3) 166(3) 1_545 yes
O09W H09Y O71 0.851(5) 2.083(10) 2.915(3) 166(3) 2_666 yes
O09W H09Z O52 0.849(5) 1.998(7) 2.843(3) 174(3) 2_656 yes
O10W H10Y O32 0.851(5) 1.938(8) 2.773(2) 167(3) . yes
O10W H10Z O82 0.852(5) 2.115(7) 2.960(3) 171(3) . yes
O11W H11Y O11 0.850(5) 1.917(6) 2.765(2) 176(3) 1_556 yes
O11W H11Z O33W 0.849(5) 1.889(9) 2.712(3) 163(2) 2_666 yes
O12W H12Y O13 0.851(5) 2.081(10) 2.897(2) 161(2) 1_556 yes
O12W H12Z O05W 0.848(5) 1.990(7) 2.816(2) 164.1(14) 2_676 yes
O13W H13Y O04W 0.851(5) 1.831(7) 2.664(3) 165.5(17) 2_666 yes
O13W H13Z O07W 0.849(5) 1.974(7) 2.779(2) 157.9(12) 1_556 yes
O14W H14Z O23 0.848(5) 1.745(9) 2.576(2) 166(3) 1_556 yes
O15W H15Y O72 0.849(5) 1.936(9) 2.744(2) 159(2) . yes
O15W H15Z O30W 0.849(5) 1.886(6) 2.734(3) 178(2) 2_666 yes
O16W H16Y O72 0.847(5) 1.979(8) 2.787(2) 159.2(17) . yes
O16W H16Z O02W 0.848(5) 1.935(6) 2.780(3) 175(3) 2_666 yes
O17W H17Y O43 0.849(5) 1.832(6) 2.677(2) 172.6(19) 2_676 yes
O17W H17Z O81 0.848(5) 1.990(6) 2.833(2) 172(3) 2_666 yes
O18W H18Y O82 0.846(5) 2.035(8) 2.864(2) 166(2) 2_666 yes
O18W H18Z O20W 0.849(5) 1.790(7) 2.631(3) 170(2) 2_666 yes
O19W H19Y O82 0.849(5) 2.124(12) 2.926(3) 157(3) . yes
O19W H19Z O04W 0.848(5) 2.083(10) 2.905(3) 163(3) . yes
O20W H20Y O73 0.850(5) 2.078(17) 2.825(3) 147(3) 2_666 yes
O20W H20Z O31W 0.849(5) 1.920(6) 2.765(3) 173(3) . yes
O21W H21Y O52 0.849(5) 1.903(6) 2.749(2) 174.2(17) 2_656 yes
O21W H21Z O71 0.847(5) 1.929(8) 2.758(2) 166(2) 2_666 yes
O22W H22Y O41 0.849(5) 2.060(7) 2.904(2) 173(3) 2_666 yes
O22W H22Z O53 0.847(5) 2.004(12) 2.807(2) 158(3) 2_656 yes
O23W H23Y O53 0.848(5) 1.925(8) 2.762(2) 169(3) . yes
O23W H23Z O02W 0.849(5) 1.966(7) 2.806(3) 170(2) . yes
O24W H24Y O81 0.849(5) 1.944(6) 2.787(2) 172.1(12) . yes
O24W H24Z O73 0.850(5) 1.962(7) 2.805(3) 171(2) 2_666 yes
O25W H25Y O33 0.848(5) 1.858(6) 2.702(2) 173.4(16) 2_666 yes
O26W H26Y O32 0.849(5) 2.028(6) 2.872(2) 173.0(18) 2_666 yes
O26W H26Z O01W 0.850(5) 1.847(6) 2.696(3) 178(3) 2_666 yes
O27W H27Z O31W 0.851(5) 1.824(6) 2.671(3) 174.0(19) 2_666 yes
O28W H28Y O51 0.849(5) 2.061(7) 2.889(2) 164.9(18) . yes
O28W H28Z O63 0.846(5) 1.968(13) 2.778(2) 160(3) . yes
O30W H30Y O22 0.851(5) 2.148(13) 2.951(3) 157(3) 2_665 yes
O30W H30Z O61 0.849(5) 2.055(8) 2.898(3) 172(4) 2_666 yes
O31W H31Y O61 0.850(5) 2.040(16) 2.832(3) 155(3) 2_666 yes
O31W H31Z O10W 0.851(5) 1.913(10) 2.741(3) 164(3) . yes
O32W H32Y O22 0.848(5) 1.949(11) 2.782(3) 167(4) 2_665 yes
O32W H32Z O31 0.848(5) 2.020(7) 2.864(3) 173(3) 1_655 yes
O33W H33Y O8 0.848(5) 2.480(16) 3.259(3) 153(3) 1_655 yes
O33W H33Z O32W 0.850(5) 1.890(9) 2.726(3) 167(3) . yes

# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 135 43 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         1.377
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.114

