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

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

data_ndisnsn1
_database_code_depnum_ccdc_archive 'CCDC 1056902'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H96 I5 N2 Nd3 O12 S4'
_chemical_formula_weight         2088.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 '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'
Nd Nd -0.1943 3.0179 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.3928(13)
_cell_length_b                   43.389(5)
_cell_length_c                   12.6838(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.013(2)
_cell_angle_gamma                90
_cell_volume                     6820.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      29.31

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             4012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.687
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75809
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         29.000
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             35242
_reflns_number_gt                29995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0104P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 11860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         35242
_refine_ls_number_parameters     1166
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Nd1A Nd 0.09586(4) 0.09484(2) 1.11797(4) 0.01220(11) Uani 1 1 d . . . . .
Nd2A Nd 0.40254(4) 0.11457(2) 0.78924(4) 0.01292(11) Uani 1 1 d . . . . .
Nd3A Nd 0.46707(4) 0.20213(2) 0.84645(4) 0.01249(11) Uani 1 1 d . . . . .
I1A I 0.09078(6) 0.02555(2) 1.05717(5) 0.02225(16) Uani 1 1 d . . . . .
I2A I 0.04600(5) 0.15899(2) 1.21604(5) 0.01946(15) Uani 1 1 d . . . . .
I3A I 0.57148(5) 0.08609(2) 0.95413(5) 0.02230(17) Uani 1 1 d . . . . .
I4A I 0.19549(5) 0.11994(2) 0.64208(5) 0.02051(16) Uani 1 1 d . . . . .
I5A I 0.41351(5) 0.24933(2) 1.02800(5) 0.02060(16) Uani 1 1 d . . . . .
S1A S 0.24495(19) 0.09734(5) 0.94647(18) 0.0155(6) Uani 1 1 d . . . . .
S2A S 0.29509(19) 0.15785(5) 1.01127(18) 0.0133(6) Uani 1 1 d . . . . .
S3A S 0.4626(2) 0.16634(6) 0.66554(19) 0.0181(6) Uani 1 1 d . . . . .
S4A S 0.58454(19) 0.15221(6) 0.76782(18) 0.0178(6) Uani 1 1 d . . . . .
O1A O -0.0081(5) 0.11328(14) 0.9635(5) 0.0181(17) Uani 1 1 d . . . . .
O2A O -0.0985(5) 0.08496(14) 1.1436(5) 0.0203(17) Uani 1 1 d . . . . .
O3A O 0.0699(5) 0.07617(14) 1.3073(5) 0.0157(17) Uani 1 1 d . . . . .
O4A O 0.2667(5) 0.08076(16) 1.2017(5) 0.0184(17) Uani 1 1 d . . . . .
O5A O 0.3493(5) 0.05741(15) 0.7731(5) 0.0232(18) Uani 1 1 d . U . . .
O6A O 0.4943(5) 0.08882(17) 0.6382(5) 0.0268(19) Uani 1 1 d . . . . .
O7A O 0.5894(6) 0.18633(15) 0.9989(5) 0.0245(19) Uani 1 1 d . . . . .
O8A O 0.6499(5) 0.22713(16) 0.8158(5) 0.0242(19) Uani 1 1 d . U . . .
O9A O 0.4467(5) 0.24644(14) 0.7194(5) 0.0177(16) Uani 1 1 d . . . . .
O10A O 0.2690(5) 0.21173(14) 0.8017(5) 0.0162(16) Uani 1 1 d . U . . .
N1A N 0.2319(6) 0.12697(17) 1.0313(6) 0.0146(11) Uani 1 1 d . U . . .
N2A N 0.3676(6) 0.15691(18) 0.9136(6) 0.015(2) Uani 1 1 d . . . . .
C1A C 0.0049(8) 0.1411(2) 0.9055(7) 0.020(3) Uani 1 1 d . . . . .
H1AA H 0.0764 0.1416 0.8708 0.024 Uiso 1 1 calc R U . . .
H1AB H -0.0013 0.1592 0.9528 0.024 Uiso 1 1 calc R U . . .
C2A C -0.0832(8) 0.1414(2) 0.8252(9) 0.031(3) Uani 1 1 d . . . . .
H2AA H -0.1470 0.1526 0.8524 0.037 Uiso 1 1 calc R U . . .
H2AB H -0.0585 0.1516 0.7597 0.037 Uiso 1 1 calc R U . . .
C3A C -0.1096(10) 0.1095(3) 0.8048(10) 0.045(4) Uani 1 1 d . . . . .
H3AA H -0.0866 0.1035 0.7329 0.054 Uiso 1 1 calc R U . . .
H3AB H -0.1883 0.1061 0.8113 0.054 Uiso 1 1 calc R U . . .
C4A C -0.0493(8) 0.0912(3) 0.8866(8) 0.030(2) Uani 1 1 d . . . . .
H4AA H -0.0982 0.0762 0.9212 0.036 Uiso 1 1 calc R U . . .
H4AB H 0.0109 0.0797 0.8536 0.036 Uiso 1 1 calc R U . . .
C5A C -0.1490(6) 0.0563(2) 1.1844(8) 0.023(2) Uani 1 1 d D . . . .
H5AA H -0.1109 0.0492 1.2484 0.028 Uiso 1 1 calc R U . . .
H5AB H -0.1457 0.0398 1.1306 0.028 Uiso 1 1 calc R U . . .
C6A C -0.2633(7) 0.0639(3) 1.2096(10) 0.040(2) Uani 1 1 d D . . . .
H6AA H -0.2840 0.0555 1.2793 0.048 Uiso 1 1 calc R U . . .
H6AB H -0.3127 0.0555 1.1554 0.048 Uiso 1 1 calc R U . . .
C7A C -0.2661(8) 0.0998(3) 1.2101(10) 0.037(3) Uani 1 1 d . . . . .
H7AA H -0.3385 0.1077 1.1912 0.045 Uiso 1 1 calc R U . . .
H7AB H -0.2446 0.1082 1.2795 0.045 Uiso 1 1 calc R U . . .
C8A C -0.1837(8) 0.1071(2) 1.1260(7) 0.0238(19) Uani 1 1 d . . . . .
H8AA H -0.2150 0.1047 1.0547 0.029 Uiso 1 1 calc R U . . .
H8AB H -0.1564 0.1285 1.1338 0.029 Uiso 1 1 calc R U . . .
C9A C 0.0070(8) 0.0918(2) 1.3874(7) 0.019(2) Uani 1 1 d . . . . .
H9AA H -0.0610 0.1001 1.3578 0.023 Uiso 1 1 calc R U . . .
H9AB H 0.0485 0.1088 1.4200 0.023 Uiso 1 1 calc R U . . .
C10A C -0.0150(9) 0.0664(3) 1.4659(9) 0.031(2) Uani 1 1 d . . . . .
H10A H -0.0242 0.0747 1.5379 0.038 Uiso 1 1 calc R U . . .
H10B H -0.0801 0.0545 1.4463 0.038 Uiso 1 1 calc R U . . .
C11A C 0.0844(11) 0.0470(3) 1.4581(9) 0.047(4) Uani 1 1 d . . . . .
H11A H 0.1429 0.0554 1.5028 0.057 Uiso 1 1 calc R U . . .
H11B H 0.0695 0.0255 1.4800 0.057 Uiso 1 1 calc R U . . .
C12A C 0.1127(8) 0.0484(2) 1.3498(8) 0.022(3) Uani 1 1 d . . . . .
H12A H 0.0825 0.0304 1.3119 0.027 Uiso 1 1 calc R U . . .
H12B H 0.1921 0.0481 1.3418 0.027 Uiso 1 1 calc R U . . .
C13A C 0.3096(9) 0.1043(3) 1.2709(9) 0.042(3) Uani 1 1 d . . . . .
H13A H 0.2949 0.0994 1.3458 0.050 Uiso 1 1 calc R U . . .
H13B H 0.2791 0.1248 1.2541 0.050 Uiso 1 1 calc R U . . .
C14A C 0.4335(8) 0.1031(3) 1.2466(9) 0.030(2) Uani 1 1 d . . . . .
H14A H 0.4517 0.1144 1.1811 0.037 Uiso 1 1 calc R U . . .
H14B H 0.4771 0.1112 1.3058 0.037 Uiso 1 1 calc R U . . .
C15A C 0.4478(9) 0.0686(3) 1.2336(8) 0.032(2) Uani 1 1 d . . . . .
H15A H 0.4519 0.0582 1.3031 0.038 Uiso 1 1 calc R U . . .
H15B H 0.5140 0.0638 1.1931 0.038 Uiso 1 1 calc R U . . .
C16A C 0.3464(8) 0.0585(3) 1.1730(10) 0.034(3) Uani 1 1 d . . . . .
H16A H 0.3595 0.0587 1.0960 0.041 Uiso 1 1 calc R U . . .
H16B H 0.3238 0.0375 1.1942 0.041 Uiso 1 1 calc R U . . .
C17A C 0.3569(9) 0.0326(2) 0.8544(8) 0.027(2) Uani 1 1 d . . . . .
H17A H 0.2855 0.0277 0.8850 0.032 Uiso 1 1 calc R U . . .
H17B H 0.4076 0.0382 0.9116 0.032 Uiso 1 1 calc R U . . .
C18A C 0.4006(9) 0.0060(2) 0.7866(8) 0.031(2) Uani 1 1 d . . . . .
H18A H 0.4805 0.0057 0.7872 0.037 Uiso 1 1 calc R U . . .
H18B H 0.3737 -0.0141 0.8128 0.037 Uiso 1 1 calc R U . . .
C19A C 0.3577(9) 0.0126(2) 0.6760(7) 0.030(3) Uani 1 1 d . . . . .
H19A H 0.4173 0.0145 0.6244 0.036 Uiso 1 1 calc R U . . .
H19B H 0.3074 -0.0038 0.6523 0.036 Uiso 1 1 calc R U . . .
C20A C 0.3025(9) 0.0416(2) 0.6903(8) 0.031(3) Uani 1 1 d . . . . .
H20A H 0.3074 0.0540 0.6250 0.037 Uiso 1 1 calc R U . . .
H20B H 0.2253 0.0378 0.7056 0.037 Uiso 1 1 calc R U . . .
C21A C 0.5983(9) 0.0742(3) 0.6525(8) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.5950 0.0519 0.6356 0.039 Uiso 1 1 calc R U . . .
H21B H 0.6252 0.0768 0.7254 0.039 Uiso 1 1 calc R U . . .
C22A C 0.6669(9) 0.0913(2) 0.5748(8) 0.033(2) Uani 1 1 d . . . . .
H22A H 0.7241 0.0776 0.5468 0.040 Uiso 1 1 calc R U . . .
H22B H 0.7017 0.1092 0.6093 0.040 Uiso 1 1 calc R U . . .
C23A C 0.5945(8) 0.1021(3) 0.4866(8) 0.031(2) Uani 1 1 d . . . . .
H23A H 0.6104 0.0909 0.4204 0.038 Uiso 1 1 calc R U . . .
H23B H 0.6031 0.1245 0.4741 0.038 Uiso 1 1 calc R U . . .
C24A C 0.4810(8) 0.0946(3) 0.5263(7) 0.029(3) Uani 1 1 d . . . . .
H24A H 0.4316 0.1122 0.5142 0.035 Uiso 1 1 calc R U . . .
H24B H 0.4517 0.0762 0.4901 0.035 Uiso 1 1 calc R U . . .
C25A C 0.7058(9) 0.1820(3) 1.0008(9) 0.038(2) Uani 1 1 d . U . . .
H25A H 0.7410 0.1942 0.9446 0.046 Uiso 1 1 calc R U . . .
H25B H 0.7245 0.1600 0.9909 0.046 Uiso 1 1 calc R U . . .
C26A C 0.7399(11) 0.1929(3) 1.1067(10) 0.055(4) Uani 1 1 d . U . . .
H26A H 0.7547 0.2153 1.1061 0.066 Uiso 1 1 calc R U . . .
H26B H 0.8052 0.1818 1.1309 0.066 Uiso 1 1 calc R U . . .
C27A C 0.6428(9) 0.1854(3) 1.1767(8) 0.035(2) Uani 1 1 d . . . . .
H27A H 0.6589 0.1675 1.2227 0.042 Uiso 1 1 calc R U . . .
H27B H 0.6240 0.2032 1.2215 0.042 Uiso 1 1 calc R U . . .
C28A C 0.5519(9) 0.1779(3) 1.1026(8) 0.030(2) Uani 1 1 d . . . . .
H28A H 0.5344 0.1556 1.1054 0.036 Uiso 1 1 calc R U . . .
H28B H 0.4865 0.1898 1.1214 0.036 Uiso 1 1 calc R U . . .
C29A C 0.7358(8) 0.2188(2) 0.7387(9) 0.027(3) Uani 1 1 d . . . . .
H29A H 0.7047 0.2097 0.6738 0.033 Uiso 1 1 calc R U . . .
H29B H 0.7881 0.2041 0.7697 0.033 Uiso 1 1 calc R U . . .
C30A C 0.7896(9) 0.2507(3) 0.7158(10) 0.042(2) Uani 1 1 d . . . . .
H30A H 0.8648 0.2483 0.6908 0.051 Uiso 1 1 calc R U . . .
H30B H 0.7478 0.2627 0.6636 0.051 Uiso 1 1 calc R U . . .
C31A C 0.7855(7) 0.2644(3) 0.8185(10) 0.055(3) Uani 1 1 d D . . . .
H31A H 0.7934 0.2871 0.8140 0.065 Uiso 1 1 calc R U . . .
H31B H 0.8432 0.2561 0.8645 0.065 Uiso 1 1 calc R U . . .
C32A C 0.6772(6) 0.2559(2) 0.8592(8) 0.0267(19) Uani 1 1 d D U . . .
H32A H 0.6786 0.2547 0.9371 0.032 Uiso 1 1 calc R U . . .
H32B H 0.6233 0.2717 0.8383 0.032 Uiso 1 1 calc R U . . .
C33A C 0.3865(8) 0.2738(2) 0.7377(7) 0.0218(18) Uani 1 1 d . . . . .
H33A H 0.4277 0.2882 0.7830 0.026 Uiso 1 1 calc R U . . .
H33B H 0.3172 0.2689 0.7728 0.026 Uiso 1 1 calc R U . . .
C34A C 0.3668(9) 0.2879(2) 0.6294(8) 0.028(2) Uani 1 1 d . . . . .
H34A H 0.3030 0.2788 0.5944 0.034 Uiso 1 1 calc R U . . .
H34B H 0.3578 0.3106 0.6335 0.034 Uiso 1 1 calc R U . . .
C35A C 0.4688(8) 0.2793(2) 0.5750(9) 0.029(3) Uani 1 1 d . . . . .
H35A H 0.5279 0.2937 0.5930 0.035 Uiso 1 1 calc R U . . .
H35B H 0.4592 0.2789 0.4975 0.035 Uiso 1 1 calc R U . . .
C36A C 0.4908(8) 0.2470(3) 0.6186(7) 0.035(2) Uani 1 1 d . . . . .
H36A H 0.4564 0.2311 0.5735 0.042 Uiso 1 1 calc DR U . . .
H36B H 0.5693 0.2429 0.6214 0.042 Uiso 1 1 calc R U . . .
C37A C 0.2281(7) 0.2093(2) 0.6937(7) 0.0154(15) Uani 1 1 d . U . . .
H37A H 0.2579 0.1907 0.6588 0.018 Uiso 1 1 calc R U . . .
H37B H 0.2488 0.2277 0.6522 0.018 Uiso 1 1 calc R U . . .
C38A C 0.1086(8) 0.2070(2) 0.7020(7) 0.0247(19) Uani 1 1 d . . . . .
H38A H 0.0850 0.1853 0.7099 0.030 Uiso 1 1 calc R U . . .
H38B H 0.0728 0.2162 0.6397 0.030 Uiso 1 1 calc R U . . .
C39A C 0.0849(7) 0.2256(2) 0.8015(7) 0.0198(18) Uani 1 1 d . . . . .
H39A H 0.0795 0.2479 0.7855 0.024 Uiso 1 1 calc R U . . .
H39B H 0.0171 0.2187 0.8352 0.024 Uiso 1 1 calc R U . . .
C40A C 0.1777(8) 0.2192(2) 0.8686(9) 0.024(2) Uani 1 1 d . . . . .
H40A H 0.1945 0.2374 0.9124 0.029 Uiso 1 1 calc R U . . .
H40B H 0.1615 0.2017 0.9160 0.029 Uiso 1 1 calc R U . . .
Nd1B Nd 0.37266(4) 0.43974(2) 0.61730(4) 0.01223(11) Uani 1 1 d . . . . .
Nd2B Nd 0.06089(4) 0.41990(2) 0.28751(4) 0.01248(11) Uani 1 1 d . . . . .
Nd3B Nd -0.00242(4) 0.33219(2) 0.34615(4) 0.01246(11) Uani 1 1 d . . . . .
I1B I 0.37587(5) 0.50921(2) 0.55792(5) 0.02165(16) Uani 1 1 d . . . . .
I2B I 0.42547(5) 0.37574(2) 0.71600(5) 0.02008(15) Uani 1 1 d . . . . .
I3B I 0.26824(5) 0.41471(2) 0.14214(5) 0.02057(16) Uani 1 1 d . . . . .
I4B I -0.10425(5) 0.44883(2) 0.45230(5) 0.02245(17) Uani 1 1 d . . . . .
I5B I 0.05179(5) 0.28499(2) 0.52794(5) 0.02092(16) Uani 1 1 d . . . . .
S1B S 0.22293(19) 0.43715(6) 0.44461(19) 0.0169(6) Uani 1 1 d . . . . .
S2B S 0.17167(19) 0.37670(6) 0.50954(19) 0.0167(6) Uani 1 1 d . . . . .
S3B S -0.12127(19) 0.38198(6) 0.26528(19) 0.0161(6) Uani 1 1 d . . . . .
S4B S 0.00220(19) 0.36797(5) 0.16462(18) 0.0152(6) Uani 1 1 d . . . . .
O1B O 0.1948(5) 0.32142(16) 0.2997(5) 0.0187(17) Uani 1 1 d . . . . .
O2B O 0.0148(5) 0.28674(15) 0.2211(5) 0.0182(17) Uani 1 1 d . . . . .
O3B O -0.1843(5) 0.30759(15) 0.3140(5) 0.0205(18) Uani 1 1 d . U . . .
O4B O -0.1214(6) 0.34701(18) 0.4991(6) 0.033(2) Uani 1 1 d . . . . .
O5B O -0.0362(5) 0.44393(14) 0.1359(5) 0.0172(16) Uani 1 1 d . U . . .
O6B O 0.1067(6) 0.47726(15) 0.2739(5) 0.0246(18) Uani 1 1 d . U . . .
O7B O 0.4751(5) 0.42103(15) 0.4630(5) 0.0163(16) Uani 1 1 d . . . . .
O8B O 0.5673(5) 0.45102(14) 0.6458(5) 0.0214(17) Uani 1 1 d . . . . .
O9B O 0.4011(5) 0.45860(14) 0.8065(5) 0.0173(17) Uani 1 1 d . . . . .
O10B O 0.2037(4) 0.45209(15) 0.7027(5) 0.0134(16) Uani 1 1 d . U . . .
N1B N 0.2382(6) 0.40711(17) 0.5283(6) 0.0146(11) Uani 1 1 d . U . . .
N2B N 0.0983(6) 0.37673(18) 0.4157(5) 0.0128(19) Uani 1 1 d . . . . .
C1B C 0.2366(8) 0.3247(2) 0.1961(8) 0.025(3) Uani 1 1 d . . . . .
H1BA H 0.2074 0.3437 0.1631 0.030 Uiso 1 1 calc R U . . .
H1BB H 0.2152 0.3069 0.1524 0.030 Uiso 1 1 calc R U . . .
C2B C 0.3560(7) 0.3266(2) 0.2029(8) 0.024(3) Uani 1 1 d . . . . .
H2BA H 0.3801 0.3483 0.2097 0.028 Uiso 1 1 calc R U . . .
H2BB H 0.3902 0.3174 0.1399 0.028 Uiso 1 1 calc R U . . .
C3B C 0.3830(8) 0.3084(2) 0.3013(8) 0.032(3) Uani 1 1 d . . . . .
H3BA H 0.4500 0.3160 0.3347 0.038 Uiso 1 1 calc DR U . . .
H3BB H 0.3915 0.2862 0.2851 0.038 Uiso 1 1 calc DR U . . .
C4B C 0.2841(8) 0.3140(3) 0.3728(9) 0.030(2) Uani 1 1 d . . . . .
H4BA H 0.2670 0.2954 0.4146 0.036 Uiso 1 1 calc R U . . .
H4BB H 0.2976 0.3314 0.4216 0.036 Uiso 1 1 calc R U . . .
C5B C 0.0762(8) 0.2595(2) 0.2416(8) 0.023(2) Uani 1 1 d . . . . .
H5BA H 0.0341 0.2448 0.2846 0.028 Uiso 1 1 calc R U . . .
H5BB H 0.1438 0.2646 0.2794 0.028 Uiso 1 1 calc R U . . .
C6B C 0.1007(10) 0.2460(3) 0.1317(10) 0.040(2) Uani 1 1 d . . . . .
H6BA H 0.1668 0.2550 0.1007 0.048 Uiso 1 1 calc R U . . .
H6BB H 0.1078 0.2233 0.1340 0.048 Uiso 1 1 calc R U . . .
C7B C -0.0015(9) 0.2561(2) 0.0719(8) 0.029(3) Uani 1 1 d . . . . .
H7BA H 0.0116 0.2567 -0.0051 0.035 Uiso 1 1 calc R U . . .
H7BB H -0.0624 0.2420 0.0866 0.035 Uiso 1 1 calc R U . . .
C8B C -0.0232(8) 0.2867(2) 0.1126(7) 0.0238(19) Uani 1 1 d . . . . .
H8BA H -0.1015 0.2912 0.1098 0.029 Uiso 1 1 calc R U . . .
H8BB H 0.0156 0.3024 0.0706 0.029 Uiso 1 1 calc R U . . .
C9B C -0.2661(8) 0.3143(3) 0.2393(8) 0.025(3) Uani 1 1 d . . . . .
H9BA H -0.2331 0.3218 0.1730 0.030 Uiso 1 1 calc R U . . .
H9BB H -0.3142 0.3306 0.2670 0.030 Uiso 1 1 calc R U . . .
C10B C -0.3269(9) 0.2869(3) 0.2190(8) 0.031(2) Uani 1 1 d . . . . .
H10C H -0.2951 0.2749 0.1604 0.038 Uiso 1 1 calc R U . . .
H10D H -0.4030 0.2918 0.2019 0.038 Uiso 1 1 calc R U . . .
C11B C -0.3182(9) 0.2693(3) 0.3243(10) 0.040(4) Uani 1 1 d . . . . .
H11C H -0.3722 0.2767 0.3760 0.048 Uiso 1 1 calc R U . . .
H11D H -0.3269 0.2469 0.3142 0.048 Uiso 1 1 calc R U . . .
C12B C -0.2078(9) 0.2772(3) 0.3571(12) 0.050(4) Uani 1 1 d . . . . .
H12C H -0.2025 0.2776 0.4350 0.060 Uiso 1 1 calc R U . . .
H12D H -0.1560 0.2618 0.3297 0.060 Uiso 1 1 calc R U . . .
C13B C -0.2322(9) 0.3534(3) 0.4996(7) 0.042(3) Uani 1 1 d D U . . .
H13C H -0.2697 0.3421 0.4427 0.050 Uiso 1 1 calc R U . . .
H13D H -0.2457 0.3757 0.4910 0.050 Uiso 1 1 calc R U . . .
C14B C -0.2685(8) 0.3423(3) 0.6071(7) 0.030(2) Uani 1 1 d D U . . .
H14C H -0.3338 0.3535 0.6308 0.037 Uiso 1 1 calc R U . . .
H14D H -0.2837 0.3199 0.6066 0.037 Uiso 1 1 calc R U . . .
C15B C -0.1761(9) 0.3494(3) 0.6741(8) 0.032(2) Uani 1 1 d . . . . .
H15C H -0.1540 0.3312 0.7158 0.038 Uiso 1 1 calc R U . . .
H15D H -0.1928 0.3666 0.7229 0.038 Uiso 1 1 calc R U . . .
C16B C -0.0874(11) 0.3587(3) 0.5950(9) 0.053(4) Uani 1 1 d . . . . .
H16C H -0.0800 0.3814 0.5915 0.064 Uiso 1 1 calc R U . . .
H16D H -0.0170 0.3497 0.6154 0.064 Uiso 1 1 calc R U . . .
C17B C -0.0224(6) 0.4379(2) 0.0263(7) 0.027(2) Uani 1 1 d D . . . .
H17C H 0.0228 0.4193 0.0155 0.032 Uiso 1 1 calc R U . . .
H17D H 0.0124 0.4556 -0.0092 0.032 Uiso 1 1 calc R U . . .
C18B C -0.1334(7) 0.4328(2) -0.0157(8) 0.031(2) Uani 1 1 d D . . . .
H18C H -0.1403 0.4419 -0.0870 0.037 Uiso 1 1 calc R U . . .
H18D H -0.1492 0.4105 -0.0202 0.037 Uiso 1 1 calc R U . . .
C19B C -0.2085(8) 0.4480(3) 0.0579(8) 0.035(3) Uani 1 1 d . . . . .
H19C H -0.2623 0.4331 0.0853 0.042 Uiso 1 1 calc R U . . .
H19D H -0.2468 0.4652 0.0231 0.042 Uiso 1 1 calc R U . . .
C20B C -0.1359(8) 0.4596(3) 0.1456(8) 0.028(3) Uani 1 1 d . . . . .
H20C H -0.1249 0.4821 0.1389 0.034 Uiso 1 1 calc R U . . .
H20D H -0.1687 0.4553 0.2152 0.034 Uiso 1 1 calc R U . . .
C21B C 0.1017(10) 0.5018(2) 0.3488(8) 0.033(2) Uani 1 1 d . . . . .
H21C H 0.1325 0.4950 0.4169 0.039 Uiso 1 1 calc R U . . .
H21D H 0.0257 0.5079 0.3606 0.039 Uiso 1 1 calc R U . . .
C22B C 0.1630(9) 0.5279(2) 0.3079(8) 0.033(2) Uani 1 1 d . . . . .
H22C H 0.2188 0.5344 0.3592 0.040 Uiso 1 1 calc R U . . .
H22D H 0.1146 0.5456 0.2939 0.040 Uiso 1 1 calc R U . . .
C23B C 0.2141(8) 0.5169(3) 0.2079(8) 0.031(2) Uani 1 1 d . . . . .
H23C H 0.2871 0.5085 0.2211 0.038 Uiso 1 1 calc R U . . .
H23D H 0.2193 0.5337 0.1554 0.038 Uiso 1 1 calc R U . . .
C24B C 0.1362(9) 0.4916(2) 0.1709(8) 0.029(3) Uani 1 1 d . . . . .
H24C H 0.0724 0.5004 0.1348 0.035 Uiso 1 1 calc R U . . .
H24D H 0.1723 0.4767 0.1235 0.035 Uiso 1 1 calc R U . . .
C25B C 0.4610(10) 0.3920(3) 0.4054(9) 0.038(2) Uani 1 1 d . . . . .
H25C H 0.3885 0.3910 0.3727 0.046 Uiso 1 1 calc R U . . .
H25D H 0.4699 0.3741 0.4532 0.046 Uiso 1 1 calc R U . . .
C26B C 0.5466(9) 0.39211(18) 0.3230(8) 0.031(3) Uani 1 1 d D . . . .
H26C H 0.5183 0.3836 0.2561 0.037 Uiso 1 1 calc R U . . .
H26D H 0.6088 0.3795 0.3459 0.037 Uiso 1 1 calc R U . . .
C27B C 0.5801(9) 0.42487(19) 0.3083(8) 0.035(2) Uani 1 1 d D . . . .
H27C H 0.5638 0.4319 0.2358 0.042 Uiso 1 1 calc R U . . .
H27D H 0.6585 0.4273 0.3212 0.042 Uiso 1 1 calc R U . . .
C28B C 0.5165(9) 0.4429(2) 0.3871(8) 0.030(2) Uani 1 1 d . . . . .
H28C H 0.5631 0.4583 0.4225 0.036 Uiso 1 1 calc R U . . .
H28D H 0.4563 0.4539 0.3520 0.036 Uiso 1 1 calc R U . . .
C29B C 0.6532(7) 0.4286(2) 0.6312(9) 0.027(3) Uani 1 1 d . . . . .
H29C H 0.6858 0.4308 0.5603 0.032 Uiso 1 1 calc R U . . .
H29D H 0.6247 0.4073 0.6385 0.032 Uiso 1 1 calc R U . . .
C30B C 0.7352(9) 0.4351(3) 0.7152(10) 0.042(2) Uani 1 1 d . . . . .
H30C H 0.7173 0.4245 0.7821 0.051 Uiso 1 1 calc R U . . .
H30D H 0.8087 0.4291 0.6926 0.051 Uiso 1 1 calc R U . . .
C31B C 0.7238(9) 0.4693(3) 0.7247(12) 0.055(3) Uani 1 1 d . . . . .
H31C H 0.7301 0.4756 0.7995 0.065 Uiso 1 1 calc R U . . .
H31D H 0.7814 0.4797 0.6841 0.065 Uiso 1 1 calc R U . . .
C32B C 0.6185(8) 0.4780(2) 0.6837(8) 0.0267(19) Uani 1 1 d . U . . .
H32C H 0.5745 0.4875 0.7402 0.032 Uiso 1 1 calc R U . . .
H32D H 0.6268 0.4931 0.6259 0.032 Uiso 1 1 calc R U . . .
C33B C 0.4607(8) 0.4435(2) 0.8894(7) 0.0218(18) Uani 1 1 d . . . . .
H33C H 0.5297 0.4354 0.8617 0.026 Uiso 1 1 calc R U . . .
H33D H 0.4184 0.4261 0.9183 0.026 Uiso 1 1 calc R U . . .
C34B C 0.4819(9) 0.4670(2) 0.9741(8) 0.028(2) Uani 1 1 d . . . . .
H34C H 0.4863 0.4572 1.0444 0.034 Uiso 1 1 calc R U . . .
H34D H 0.5494 0.4785 0.9603 0.034 Uiso 1 1 calc R U . . .
C35B C 0.3875(11) 0.4870(3) 0.9659(9) 0.045(4) Uani 1 1 d . . . . .
H35C H 0.4044 0.5079 0.9919 0.054 Uiso 1 1 calc R U . . .
H35D H 0.3266 0.4786 1.0073 0.054 Uiso 1 1 calc R U . . .
C36B C 0.3602(10) 0.4876(3) 0.8494(9) 0.035(2) Uani 1 1 d . . . . .
H36C H 0.2812 0.4892 0.8390 0.042 Uiso 1 1 calc R U . . .
H36D H 0.3953 0.5054 0.8145 0.042 Uiso 1 1 calc R U . . .
C37B C 0.1577(7) 0.4297(2) 0.7690(7) 0.0154(15) Uani 1 1 d . U . . .
H37C H 0.1723 0.4347 0.8438 0.018 Uiso 1 1 calc R U . . .
H37D H 0.1885 0.4091 0.7534 0.018 Uiso 1 1 calc R U . . .
C38B C 0.0428(9) 0.4298(2) 0.7490(8) 0.0247(19) Uani 1 1 d . . . . .
H38C H 0.0021 0.4218 0.8104 0.030 Uiso 1 1 calc R U . . .
H38D H 0.0247 0.4173 0.6862 0.030 Uiso 1 1 calc R U . . .
C39B C 0.0195(7) 0.4631(2) 0.7306(8) 0.0198(18) Uani 1 1 d . . . . .
H39C H -0.0472 0.4660 0.6887 0.024 Uiso 1 1 calc R U . . .
H39D H 0.0128 0.4745 0.7978 0.024 Uiso 1 1 calc R U . . .
C40B C 0.1162(8) 0.4729(2) 0.6708(8) 0.024(2) Uani 1 1 d . . . . .
H40C H 0.1030 0.4713 0.5941 0.029 Uiso 1 1 calc R U . . .
H40D H 0.1350 0.4945 0.6879 0.029 Uiso 1 1 calc R U . . .
O1S O 0.2431(7) 0.21119(17) 0.4045(10) 0.098(5) Uani 1 1 d D . . . .
C1S C 0.3254(5) 0.23305(16) 0.3896(6) 0.0212(19) Uani 1 1 d D . . . .
H1SA H 0.3452 0.2425 0.4581 0.025 Uiso 1 1 calc R U . . .
H1SB H 0.2999 0.2496 0.3421 0.025 Uiso 1 1 calc R U . . .
C2S C 0.4209(7) 0.21753(17) 0.3428(9) 0.041(4) Uani 1 1 d D . . . .
H2SA H 0.4851 0.2200 0.3884 0.049 Uiso 1 1 calc R U . . .
H2SB H 0.4373 0.2260 0.2721 0.049 Uiso 1 1 calc R U . . .
C3S C 0.3878(7) 0.18441(18) 0.3359(8) 0.036(3) Uani 1 1 d D . . . .
H3SA H 0.3635 0.1792 0.2638 0.043 Uiso 1 1 calc R U . . .
H3SB H 0.4481 0.1706 0.3558 0.043 Uiso 1 1 calc R U . . .
C4S C 0.2969(6) 0.18182(17) 0.4129(7) 0.0212(19) Uani 1 1 d D . . . .
H4SA H 0.2477 0.1647 0.3937 0.025 Uiso 1 1 calc R U . . .
H4SB H 0.3242 0.1784 0.4853 0.025 Uiso 1 1 calc R U . . .
O2S O 0.1374(5) 0.30038(14) 0.8917(6) 0.038(2) Uani 1 1 d D . . . .
C5S C 0.2214(6) 0.32103(17) 0.9033(8) 0.028(3) Uani 1 1 d D U . . .
H5SA H 0.2703 0.3201 0.8417 0.034 Uiso 1 1 calc R U . . .
H5SB H 0.2634 0.3163 0.9677 0.034 Uiso 1 1 calc R U . . .
C6S C 0.1700(7) 0.35272(19) 0.9115(8) 0.035(3) Uani 1 1 d D . . . .
H6SA H 0.1445 0.3570 0.9840 0.042 Uiso 1 1 calc R U . . .
H6SB H 0.2204 0.3692 0.8891 0.042 Uiso 1 1 calc R U . . .
C7S C 0.0774(8) 0.34925(19) 0.8357(9) 0.052(4) Uani 1 1 d D U . . .
H7SA H 0.0154 0.3622 0.8571 0.063 Uiso 1 1 calc R U . . .
H7SB H 0.0993 0.3550 0.7632 0.063 Uiso 1 1 calc R U . . .
C8S C 0.0502(7) 0.31562(17) 0.8427(8) 0.036(3) Uani 1 1 d D . . . .
H8SA H -0.0165 0.3127 0.8845 0.043 Uiso 1 1 calc R U . . .
H8SB H 0.0381 0.3071 0.7712 0.043 Uiso 1 1 calc R U . . .
O3S O 0.7629(5) 0.20848(15) 0.4757(7) 0.046(3) Uani 1 1 d D . . . .
C9S C 0.8768(6) 0.20631(19) 0.4609(9) 0.039(3) Uani 1 1 d D . . . .
H9SA H 0.9141 0.2233 0.4980 0.047 Uiso 1 1 calc R U . . .
H9SB H 0.8950 0.2074 0.3850 0.047 Uiso 1 1 calc R U . . .
C10S C 0.9100(8) 0.17591(19) 0.5056(8) 0.048(4) Uani 1 1 d D . . . .
H10E H 0.9072 0.1755 0.5836 0.058 Uiso 1 1 calc R U . . .
H10F H 0.9821 0.1693 0.4808 0.058 Uiso 1 1 calc R U . . .
C11S C 0.8197(7) 0.1578(2) 0.4558(11) 0.058(4) Uani 1 1 d D U . . .
H11E H 0.8345 0.1539 0.3803 0.069 Uiso 1 1 calc R U . . .
H11F H 0.8094 0.1378 0.4922 0.069 Uiso 1 1 calc R U . . .
C12S C 0.7226(7) 0.17815(16) 0.4693(9) 0.036(3) Uani 1 1 d D . . . .
H12E H 0.6731 0.1760 0.4084 0.043 Uiso 1 1 calc R U . . .
H12F H 0.6829 0.1727 0.5344 0.043 Uiso 1 1 calc R U . . .
O4S O 0.7004(5) 0.32483(16) 0.9735(7) 0.048(3) Uani 1 1 d D . . . .
C13S C 0.5867(6) 0.3272(2) 0.9609(9) 0.048(4) Uani 1 1 d D . . . .
H13E H 0.5495 0.3095 0.9944 0.057 Uiso 1 1 calc R U . . .
H13F H 0.5668 0.3279 0.8853 0.057 Uiso 1 1 calc R U . . .
C14S C 0.5581(7) 0.35655(18) 1.0144(10) 0.045(4) Uani 1 1 d D . . . .
H14E H 0.5405 0.3528 1.0895 0.054 Uiso 1 1 calc R U . . .
H14F H 0.4952 0.3663 0.9799 0.054 Uiso 1 1 calc R U . . .
C15S C 0.6559(7) 0.3766(2) 1.0049(13) 0.078(5) Uani 1 1 d D U . . .
H15E H 0.6725 0.3868 1.0728 0.093 Uiso 1 1 calc R U . . .
H15F H 0.6453 0.3926 0.9502 0.093 Uiso 1 1 calc R U . . .
C16S C 0.7438(7) 0.35476(18) 0.9741(9) 0.041(4) Uani 1 1 d D . . . .
H16E H 0.7718 0.3601 0.9033 0.050 Uiso 1 1 calc R U . . .
H16F H 0.8041 0.3560 1.0252 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1A O4A 2.446(6) . ?
Nd1A N1A 2.448(8) . ?
Nd1A O2A 2.468(6) . ?
Nd1A O1A 2.478(6) . ?
Nd1A O3A 2.555(6) . ?
Nd1A S1A 2.856(2) . ?
Nd1A I1A 3.1045(9) . ?
Nd1A I2A 3.1106(8) . ?
Nd2A N2A 2.460(8) . ?
Nd2A O6A 2.492(7) . ?
Nd2A O5A 2.574(7) . ?
Nd2A S4A 2.798(3) . ?
Nd2A S3A 2.839(3) . ?
Nd2A S1A 2.890(2) . ?
Nd2A I4A 3.1812(9) . ?
Nd2A I3A 3.2067(9) . ?
Nd2A Nd3A 3.9497(8) . ?
Nd3A N2A 2.469(8) . ?
Nd3A O9A 2.521(6) . ?
Nd3A O8A 2.541(6) . ?
Nd3A O7A 2.550(6) . ?
Nd3A O10A 2.553(6) . ?
Nd3A S3A 2.771(2) . ?
Nd3A S4A 2.794(2) . ?
Nd3A I5A 3.1524(8) . ?
S1A N1A 1.684(8) . ?
S2A N2A 1.531(8) . ?
S2A N1A 1.573(8) . ?
S3A S4A 2.084(3) . ?
O1A C1A 1.422(11) . ?
O1A C4A 1.460(12) . ?
O2A C8A 1.446(12) . ?
O2A C5A 1.484(11) . ?
O3A C12A 1.423(11) . ?
O3A C9A 1.449(11) . ?
O4A C16A 1.430(12) . ?
O4A C13A 1.449(13) . ?
O5A C20A 1.383(12) . ?
O5A C17A 1.494(12) . ?
O6A C21A 1.448(13) . ?
O6A C24A 1.451(11) . ?
O7A C28A 1.443(11) . ?
O7A C25A 1.456(13) . ?
O8A C32A 1.407(12) . ?
O8A C29A 1.491(12) . ?
O9A C36A 1.390(11) . ?
O9A C33A 1.420(11) . ?
O10A C40A 1.451(12) . ?
O10A C37A 1.464(11) . ?
C1A C2A 1.493(14) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.446(15) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.506(16) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.489(9) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.557(16) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.512(14) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.511(14) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.495(17) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.420(14) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.567(15) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.517(15) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.537(15) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.539(14) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.528(14) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.444(15) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.500(15) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.508(15) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.530(14) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.485(17) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.530(17) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.503(15) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C30A 1.564(15) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.434(17) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.485(10) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.525(13) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.487(15) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.533(14) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.488(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.525(13) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.457(13) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
Nd1B O10B 2.417(6) . ?
Nd1B N1B 2.461(7) . ?
Nd1B O7B 2.471(6) . ?
Nd1B O8B 2.488(6) . ?
Nd1B O9B 2.560(6) . ?
Nd1B S1B 2.873(2) . ?
Nd1B I1B 3.1071(9) . ?
Nd1B I2B 3.1153(9) . ?
Nd2B O5B 2.497(6) . ?
Nd2B N2B 2.523(7) . ?
Nd2B O6B 2.558(6) . ?
Nd2B S3B 2.808(2) . ?
Nd2B S4B 2.835(2) . ?
Nd2B S1B 2.926(2) . ?
Nd2B I3B 3.1711(8) . ?
Nd2B I4B 3.1835(8) . ?
Nd2B Nd3B 3.9565(8) . ?
Nd3B N2B 2.464(7) . ?
Nd3B O4B 2.521(7) . ?
Nd3B O3B 2.527(7) . ?
Nd3B O2B 2.540(6) . ?
Nd3B O1B 2.557(6) . ?
Nd3B S4B 2.778(2) . ?
Nd3B S3B 2.809(2) . ?
Nd3B I5B 3.1561(9) . ?
S1B N1B 1.691(8) . ?
S2B N2B 1.498(7) . ?
S2B N1B 1.574(8) . ?
S3B S4B 2.084(3) . ?
O1B C1B 1.419(11) . ?
O1B C4B 1.478(12) . ?
O2B C5B 1.428(12) . ?
O2B C8B 1.455(11) . ?
O3B C9B 1.417(11) . ?
O3B C12B 1.457(13) . ?
O4B C16B 1.383(14) . ?
O4B C13B 1.400(13) . ?
O5B C20B 1.416(11) . ?
O5B C17B 1.424(11) . ?
O6B C21B 1.427(12) . ?
O6B C24B 1.493(12) . ?
O7B C28B 1.446(12) . ?
O7B C25B 1.467(13) . ?
O8B C32B 1.415(11) . ?
O8B C29B 1.455(11) . ?
O9B C33B 1.442(11) . ?
O9B C36B 1.463(12) . ?
O10B C37B 1.407(11) . ?
O10B C40B 1.468(11) . ?
C1B C2B 1.485(13) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.516(14) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.545(14) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.543(15) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.540(16) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.450(14) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.431(15) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.542(16) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.470(16) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.515(10) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.459(14) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.543(16) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.491(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.474(14) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.518(15) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.460(15) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.497(15) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.536(14) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.488(15) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.493(9) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.495(14) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.499(15) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.497(18) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.454(15) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.501(14) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.460(16) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.516(16) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.447(14) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.494(14) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.480(14) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
O1S C1S 1.405(9) . ?
O1S C4S 1.442(9) . ?
C1S C2S 1.486(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.497(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.496(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.382(9) . ?
O2S C8S 1.411(9) . ?
C5S C6S 1.519(9) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.505(10) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.500(9) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O3S C12S 1.410(9) . ?
O3S C9S 1.428(9) . ?
C9S C10S 1.493(10) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.506(10) . ?
C10S H10E 0.9900 . ?
C10S H10F 0.9900 . ?
C11S C12S 1.504(10) . ?
C11S H11E 0.9900 . ?
C11S H11F 0.9900 . ?
C12S H12E 0.9900 . ?
C12S H12F 0.9900 . ?
O4S C16S 1.406(9) . ?
O4S C13S 1.422(9) . ?
C13S C14S 1.486(10) . ?
C13S H13E 0.9900 . ?
C13S H13F 0.9900 . ?
C14S C15S 1.497(10) . ?
C14S H14E 0.9900 . ?
C14S H14F 0.9900 . ?
C15S C16S 1.497(10) . ?
C15S H15E 0.9900 . ?
C15S H15F 0.9900 . ?
C16S H16E 0.9900 . ?
C16S H16F 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
O4A Nd1A N1A 75.0(2) . . ?
O4A Nd1A O2A 138.1(2) . . ?
N1A Nd1A O2A 146.1(2) . . ?
O4A Nd1A O1A 150.9(2) . . ?
N1A Nd1A O1A 79.6(2) . . ?
O2A Nd1A O1A 69.7(2) . . ?
O4A Nd1A O3A 67.8(2) . . ?
N1A Nd1A O3A 133.6(2) . . ?
O2A Nd1A O3A 72.4(2) . . ?
O1A Nd1A O3A 141.3(2) . . ?
O4A Nd1A S1A 77.30(15) . . ?
N1A Nd1A S1A 36.00(18) . . ?
O2A Nd1A S1A 137.60(16) . . ?
O1A Nd1A S1A 73.84(15) . . ?
O3A Nd1A S1A 144.05(15) . . ?
O4A Nd1A I1A 83.31(16) . . ?
N1A Nd1A I1A 116.98(17) . . ?
O2A Nd1A I1A 81.07(14) . . ?
O1A Nd1A I1A 96.06(14) . . ?
O3A Nd1A I1A 85.63(14) . . ?
S1A Nd1A I1A 81.99(5) . . ?
O4A Nd1A I2A 102.82(16) . . ?
N1A Nd1A I2A 78.88(17) . . ?
O2A Nd1A I2A 84.77(15) . . ?
O1A Nd1A I2A 85.65(14) . . ?
O3A Nd1A I2A 83.26(14) . . ?
S1A Nd1A I2A 113.53(5) . . ?
I1A Nd1A I2A 164.12(3) . . ?
N2A Nd2A O6A 155.2(2) . . ?
N2A Nd2A O5A 136.5(2) . . ?
O6A Nd2A O5A 67.9(2) . . ?
N2A Nd2A S4A 76.62(18) . . ?
O6A Nd2A S4A 79.57(17) . . ?
O5A Nd2A S4A 139.56(16) . . ?
N2A Nd2A S3A 79.03(19) . . ?
O6A Nd2A S3A 79.06(17) . . ?
O5A Nd2A S3A 141.75(16) . . ?
S4A Nd2A S3A 43.39(7) . . ?
N2A Nd2A S1A 68.38(18) . . ?
O6A Nd2A S1A 136.29(17) . . ?
O5A Nd2A S1A 68.43(16) . . ?
S4A Nd2A S1A 139.73(7) . . ?
S3A Nd2A S1A 139.75(7) . . ?
N2A Nd2A I4A 100.33(17) . . ?
O6A Nd2A I4A 87.14(15) . . ?
O5A Nd2A I4A 79.47(15) . . ?
S4A Nd2A I4A 123.40(5) . . ?
S3A Nd2A I4A 80.17(5) . . ?
S1A Nd2A I4A 83.03(5) . . ?
N2A Nd2A I3A 89.13(18) . . ?
O6A Nd2A I3A 91.75(15) . . ?
O5A Nd2A I3A 81.25(15) . . ?
S4A Nd2A I3A 76.23(5) . . ?
S3A Nd2A I3A 119.62(5) . . ?
S1A Nd2A I3A 83.77(5) . . ?
I4A Nd2A I3A 159.61(2) . . ?
N2A Nd2A Nd3A 36.82(18) . . ?
O6A Nd2A Nd3A 118.68(17) . . ?
O5A Nd2A Nd3A 173.28(15) . . ?
S4A Nd2A Nd3A 45.03(5) . . ?
S3A Nd2A Nd3A 44.56(5) . . ?
S1A Nd2A Nd3A 105.01(5) . . ?
I4A Nd2A Nd3A 101.576(19) . . ?
I3A Nd2A Nd3A 96.817(19) . . ?
N2A Nd3A O9A 140.9(2) . . ?
N2A Nd3A O8A 146.8(2) . . ?
O9A Nd3A O8A 70.5(2) . . ?
N2A Nd3A O7A 79.7(2) . . ?
O9A Nd3A O7A 138.5(2) . . ?
O8A Nd3A O7A 72.6(2) . . ?
N2A Nd3A O10A 74.1(2) . . ?
O9A Nd3A O10A 68.75(19) . . ?
O8A Nd3A O10A 138.9(2) . . ?
O7A Nd3A O10A 141.6(2) . . ?
N2A Nd3A S3A 80.23(18) . . ?
O9A Nd3A S3A 84.03(15) . . ?
O8A Nd3A S3A 97.49(17) . . ?
O7A Nd3A S3A 119.27(16) . . ?
O10A Nd3A S3A 83.58(15) . . ?
N2A Nd3A S4A 76.54(18) . . ?
O9A Nd3A S4A 114.53(15) . . ?
O8A Nd3A S4A 79.15(17) . . ?
O7A Nd3A S4A 75.67(15) . . ?
O10A Nd3A S4A 123.23(15) . . ?
S3A Nd3A S4A 43.98(7) . . ?
N2A Nd3A I5A 99.15(17) . . ?
O9A Nd3A I5A 87.16(15) . . ?
O8A Nd3A I5A 91.28(16) . . ?
O7A Nd3A I5A 75.29(15) . . ?
O10A Nd3A I5A 81.60(14) . . ?
S3A Nd3A I5A 164.72(6) . . ?
S4A Nd3A I5A 150.95(5) . . ?
N2A Nd3A Nd2A 36.66(17) . . ?
O9A Nd3A Nd2A 126.57(14) . . ?
O8A Nd3A Nd2A 124.25(16) . . ?
O7A Nd3A Nd2A 90.06(15) . . ?
O10A Nd3A Nd2A 85.49(14) . . ?
S3A Nd3A Nd2A 45.96(5) . . ?
S4A Nd3A Nd2A 45.10(5) . . ?
I5A Nd3A Nd2A 135.76(2) . . ?
N1A S1A Nd1A 58.7(3) . . ?
N1A S1A Nd2A 108.0(3) . . ?
Nd1A S1A Nd2A 166.56(9) . . ?
N2A S2A N1A 113.6(4) . . ?
S4A S3A Nd3A 68.59(9) . . ?
S4A S3A Nd2A 67.25(10) . . ?
Nd3A S3A Nd2A 89.48(7) . . ?
S3A S4A Nd3A 67.43(9) . . ?
S3A S4A Nd2A 69.36(10) . . ?
Nd3A S4A Nd2A 89.87(7) . . ?
C1A O1A C4A 104.6(7) . . ?
C1A O1A Nd1A 128.6(5) . . ?
C4A O1A Nd1A 119.8(5) . . ?
C8A O2A C5A 107.6(6) . . ?
C8A O2A Nd1A 125.2(5) . . ?
C5A O2A Nd1A 127.1(5) . . ?
C12A O3A C9A 109.4(7) . . ?
C12A O3A Nd1A 125.3(5) . . ?
C9A O3A Nd1A 125.3(5) . . ?
C16A O4A C13A 112.2(8) . . ?
C16A O4A Nd1A 131.0(6) . . ?
C13A O4A Nd1A 113.9(6) . . ?
C20A O5A C17A 101.1(7) . . ?
C20A O5A Nd2A 130.3(6) . . ?
C17A O5A Nd2A 128.5(5) . . ?
C21A O6A C24A 107.4(7) . . ?
C21A O6A Nd2A 120.5(5) . . ?
C24A O6A Nd2A 128.5(6) . . ?
C28A O7A C25A 105.7(8) . . ?
C28A O7A Nd3A 124.6(6) . . ?
C25A O7A Nd3A 129.5(6) . . ?
C32A O8A C29A 107.5(7) . . ?
C32A O8A Nd3A 122.3(5) . . ?
C29A O8A Nd3A 129.3(6) . . ?
C36A O9A C33A 110.1(7) . . ?
C36A O9A Nd3A 124.1(6) . . ?
C33A O9A Nd3A 125.8(5) . . ?
C40A O10A C37A 107.0(7) . . ?
C40A O10A Nd3A 131.0(5) . . ?
C37A O10A Nd3A 121.9(5) . . ?
S2A N1A S1A 119.9(5) . . ?
S2A N1A Nd1A 154.2(4) . . ?
S1A N1A Nd1A 85.3(3) . . ?
S2A N2A Nd2A 130.0(4) . . ?
S2A N2A Nd3A 123.4(4) . . ?
Nd2A N2A Nd3A 106.5(3) . . ?
O1A C1A C2A 106.1(8) . . ?
O1A C1A H1AA 110.5 . . ?
C2A C1A H1AA 110.5 . . ?
O1A C1A H1AB 110.5 . . ?
C2A C1A H1AB 110.5 . . ?
H1AA C1A H1AB 108.7 . . ?
C3A C2A C1A 106.2(9) . . ?
C3A C2A H2AA 110.5 . . ?
C1A C2A H2AA 110.5 . . ?
C3A C2A H2AB 110.5 . . ?
C1A C2A H2AB 110.5 . . ?
H2AA C2A H2AB 108.7 . . ?
C2A C3A C4A 105.7(9) . . ?
C2A C3A H3AA 110.6 . . ?
C4A C3A H3AA 110.6 . . ?
C2A C3A H3AB 110.6 . . ?
C4A C3A H3AB 110.6 . . ?
H3AA C3A H3AB 108.7 . . ?
O1A C4A C3A 106.7(9) . . ?
O1A C4A H4AA 110.4 . . ?
C3A C4A H4AA 110.4 . . ?
O1A C4A H4AB 110.4 . . ?
C3A C4A H4AB 110.4 . . ?
H4AA C4A H4AB 108.6 . . ?
O2A C5A C6A 107.0(8) . . ?
O2A C5A H5AA 110.3 . . ?
C6A C5A H5AA 110.3 . . ?
O2A C5A H5AB 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
H5AA C5A H5AB 108.6 . . ?
C5A C6A C7A 104.0(8) . . ?
C5A C6A H6AA 110.9 . . ?
C7A C6A H6AA 110.9 . . ?
C5A C6A H6AB 110.9 . . ?
C7A C6A H6AB 110.9 . . ?
H6AA C6A H6AB 109.0 . . ?
C8A C7A C6A 101.1(9) . . ?
C8A C7A H7AA 111.5 . . ?
C6A C7A H7AA 111.5 . . ?
C8A C7A H7AB 111.5 . . ?
C6A C7A H7AB 111.5 . . ?
H7AA C7A H7AB 109.4 . . ?
O2A C8A C7A 104.1(8) . . ?
O2A C8A H8AA 110.9 . . ?
C7A C8A H8AA 110.9 . . ?
O2A C8A H8AB 110.9 . . ?
C7A C8A H8AB 110.9 . . ?
H8AA C8A H8AB 109.0 . . ?
O3A C9A C10A 102.5(8) . . ?
O3A C9A H9AA 111.3 . . ?
C10A C9A H9AA 111.3 . . ?
O3A C9A H9AB 111.3 . . ?
C10A C9A H9AB 111.3 . . ?
H9AA C9A H9AB 109.2 . . ?
C11A C10A C9A 102.7(9) . . ?
C11A C10A H10A 111.2 . . ?
C9A C10A H10A 111.2 . . ?
C11A C10A H10B 111.2 . . ?
C9A C10A H10B 111.2 . . ?
H10A C10A H10B 109.1 . . ?
C12A C11A C10A 104.0(9) . . ?
C12A C11A H11A 110.9 . . ?
C10A C11A H11A 110.9 . . ?
C12A C11A H11B 110.9 . . ?
C10A C11A H11B 110.9 . . ?
H11A C11A H11B 109.0 . . ?
C11A C12A O3A 108.1(9) . . ?
C11A C12A H12A 110.1 . . ?
O3A C12A H12A 110.1 . . ?
C11A C12A H12B 110.1 . . ?
O3A C12A H12B 110.1 . . ?
H12A C12A H12B 108.4 . . ?
O4A C13A C14A 102.5(8) . . ?
O4A C13A H13A 111.3 . . ?
C14A C13A H13A 111.3 . . ?
O4A C13A H13B 111.3 . . ?
C14A C13A H13B 111.3 . . ?
H13A C13A H13B 109.2 . . ?
C15A C14A C13A 99.7(9) . . ?
C15A C14A H14A 111.8 . . ?
C13A C14A H14A 111.8 . . ?
C15A C14A H14B 111.8 . . ?
C13A C14A H14B 111.8 . . ?
H14A C14A H14B 109.6 . . ?
C14A C15A C16A 103.9(9) . . ?
C14A C15A H15A 111.0 . . ?
C16A C15A H15A 111.0 . . ?
C14A C15A H15B 111.0 . . ?
C16A C15A H15B 111.0 . . ?
H15A C15A H15B 109.0 . . ?
O4A C16A C15A 104.1(9) . . ?
O4A C16A H16A 110.9 . . ?
C15A C16A H16A 110.9 . . ?
O4A C16A H16B 110.9 . . ?
C15A C16A H16B 110.9 . . ?
H16A C16A H16B 108.9 . . ?
O5A C17A C18A 100.2(8) . . ?
O5A C17A H17A 111.7 . . ?
C18A C17A H17A 111.7 . . ?
O5A C17A H17B 111.7 . . ?
C18A C17A H17B 111.7 . . ?
H17A C17A H17B 109.5 . . ?
C19A C18A C17A 104.5(9) . . ?
C19A C18A H18A 110.9 . . ?
C17A C18A H18A 110.9 . . ?
C19A C18A H18B 110.9 . . ?
C17A C18A H18B 110.9 . . ?
H18A C18A H18B 108.9 . . ?
C20A C19A C18A 102.3(8) . . ?
C20A C19A H19A 111.3 . . ?
C18A C19A H19A 111.3 . . ?
C20A C19A H19B 111.3 . . ?
C18A C19A H19B 111.3 . . ?
H19A C19A H19B 109.2 . . ?
O5A C20A C19A 109.3(9) . . ?
O5A C20A H20A 109.8 . . ?
C19A C20A H20A 109.8 . . ?
O5A C20A H20B 109.8 . . ?
C19A C20A H20B 109.8 . . ?
H20A C20A H20B 108.3 . . ?
O6A C21A C22A 101.8(9) . . ?
O6A C21A H21A 111.4 . . ?
C22A C21A H21A 111.4 . . ?
O6A C21A H21B 111.4 . . ?
C22A C21A H21B 111.4 . . ?
H21A C21A H21B 109.3 . . ?
C21A C22A C23A 107.7(9) . . ?
C21A C22A H22A 110.2 . . ?
C23A C22A H22A 110.2 . . ?
C21A C22A H22B 110.2 . . ?
C23A C22A H22B 110.2 . . ?
H22A C22A H22B 108.5 . . ?
C22A C23A C24A 103.7(9) . . ?
C22A C23A H23A 111.0 . . ?
C24A C23A H23A 111.0 . . ?
C22A C23A H23B 111.0 . . ?
C24A C23A H23B 111.0 . . ?
H23A C23A H23B 109.0 . . ?
O6A C24A C23A 104.7(8) . . ?
O6A C24A H24A 110.8 . . ?
C23A C24A H24A 110.8 . . ?
O6A C24A H24B 110.8 . . ?
C23A C24A H24B 110.8 . . ?
H24A C24A H24B 108.9 . . ?
O7A C25A C26A 104.8(9) . . ?
O7A C25A H25A 110.8 . . ?
C26A C25A H25A 110.8 . . ?
O7A C25A H25B 110.8 . . ?
C26A C25A H25B 110.8 . . ?
H25A C25A H25B 108.9 . . ?
C25A C26A C27A 103.5(10) . . ?
C25A C26A H26A 111.1 . . ?
C27A C26A H26A 111.1 . . ?
C25A C26A H26B 111.1 . . ?
C27A C26A H26B 111.1 . . ?
H26A C26A H26B 109.0 . . ?
C28A C27A C26A 105.8(9) . . ?
C28A C27A H27A 110.6 . . ?
C26A C27A H27A 110.6 . . ?
C28A C27A H27B 110.6 . . ?
C26A C27A H27B 110.6 . . ?
H27A C27A H27B 108.7 . . ?
O7A C28A C27A 105.9(9) . . ?
O7A C28A H28A 110.6 . . ?
C27A C28A H28A 110.6 . . ?
O7A C28A H28B 110.6 . . ?
C27A C28A H28B 110.6 . . ?
H28A C28A H28B 108.7 . . ?
O8A C29A C30A 102.1(8) . . ?
O8A C29A H29A 111.3 . . ?
C30A C29A H29A 111.3 . . ?
O8A C29A H29B 111.3 . . ?
C30A C29A H29B 111.3 . . ?
H29A C29A H29B 109.2 . . ?
C31A C30A C29A 100.7(10) . . ?
C31A C30A H30A 111.6 . . ?
C29A C30A H30A 111.6 . . ?
C31A C30A H30B 111.6 . . ?
C29A C30A H30B 111.6 . . ?
H30A C30A H30B 109.4 . . ?
C30A C31A C32A 104.1(9) . . ?
C30A C31A H31A 110.9 . . ?
C32A C31A H31A 110.9 . . ?
C30A C31A H31B 110.9 . . ?
C32A C31A H31B 110.9 . . ?
H31A C31A H31B 108.9 . . ?
O8A C32A C31A 107.6(8) . . ?
O8A C32A H32A 110.2 . . ?
C31A C32A H32A 110.2 . . ?
O8A C32A H32B 110.2 . . ?
C31A C32A H32B 110.2 . . ?
H32A C32A H32B 108.5 . . ?
O9A C33A C34A 105.8(8) . . ?
O9A C33A H33A 110.6 . . ?
C34A C33A H33A 110.6 . . ?
O9A C33A H33B 110.6 . . ?
C34A C33A H33B 110.6 . . ?
H33A C33A H33B 108.7 . . ?
C35A C34A C33A 100.4(8) . . ?
C35A C34A H34A 111.7 . . ?
C33A C34A H34A 111.7 . . ?
C35A C34A H34B 111.7 . . ?
C33A C34A H34B 111.7 . . ?
H34A C34A H34B 109.5 . . ?
C34A C35A C36A 102.3(8) . . ?
C34A C35A H35A 111.3 . . ?
C36A C35A H35A 111.3 . . ?
C34A C35A H35B 111.3 . . ?
C36A C35A H35B 111.3 . . ?
H35A C35A H35B 109.2 . . ?
O9A C36A C35A 106.1(8) . . ?
O9A C36A H36A 110.5 . . ?
C35A C36A H36A 110.5 . . ?
O9A C36A H36B 110.5 . . ?
C35A C36A H36B 110.5 . . ?
H36A C36A H36B 108.7 . . ?
O10A C37A C38A 106.5(7) . . ?
O10A C37A H37A 110.4 . . ?
C38A C37A H37A 110.4 . . ?
O10A C37A H37B 110.4 . . ?
C38A C37A H37B 110.4 . . ?
H37A C37A H37B 108.6 . . ?
C37A C38A C39A 102.4(8) . . ?
C37A C38A H38A 111.3 . . ?
C39A C38A H38A 111.3 . . ?
C37A C38A H38B 111.3 . . ?
C39A C38A H38B 111.3 . . ?
H38A C38A H38B 109.2 . . ?
C40A C39A C38A 103.3(8) . . ?
C40A C39A H39A 111.1 . . ?
C38A C39A H39A 111.1 . . ?
C40A C39A H39B 111.1 . . ?
C38A C39A H39B 111.1 . . ?
H39A C39A H39B 109.1 . . ?
O10A C40A C39A 108.5(8) . . ?
O10A C40A H40A 110.0 . . ?
C39A C40A H40A 110.0 . . ?
O10A C40A H40B 110.0 . . ?
C39A C40A H40B 110.0 . . ?
H40A C40A H40B 108.4 . . ?
O10B Nd1B N1B 75.3(2) . . ?
O10B Nd1B O7B 150.8(2) . . ?
N1B Nd1B O7B 78.2(2) . . ?
O10B Nd1B O8B 137.0(2) . . ?
N1B Nd1B O8B 146.8(2) . . ?
O7B Nd1B O8B 71.4(2) . . ?
O10B Nd1B O9B 68.2(2) . . ?
N1B Nd1B O9B 135.0(2) . . ?
O7B Nd1B O9B 141.02(19) . . ?
O8B Nd1B O9B 70.6(2) . . ?
O10B Nd1B S1B 77.93(15) . . ?
N1B Nd1B S1B 35.93(18) . . ?
O7B Nd1B S1B 73.44(14) . . ?
O8B Nd1B S1B 138.15(16) . . ?
O9B Nd1B S1B 144.69(14) . . ?
O10B Nd1B I1B 84.53(15) . . ?
N1B Nd1B I1B 117.10(18) . . ?
O7B Nd1B I1B 96.90(15) . . ?
O8B Nd1B I1B 80.33(15) . . ?
O9B Nd1B I1B 85.15(14) . . ?
S1B Nd1B I1B 82.04(5) . . ?
O10B Nd1B I2B 101.50(15) . . ?
N1B Nd1B I2B 79.27(18) . . ?
O7B Nd1B I2B 85.27(15) . . ?
O8B Nd1B I2B 85.02(15) . . ?
O9B Nd1B I2B 83.07(14) . . ?
S1B Nd1B I2B 114.02(5) . . ?
I1B Nd1B I2B 163.61(2) . . ?
O5B Nd2B N2B 153.5(2) . . ?
O5B Nd2B O6B 69.4(2) . . ?
N2B Nd2B O6B 136.5(2) . . ?
O5B Nd2B S3B 77.29(15) . . ?
N2B Nd2B S3B 77.14(18) . . ?
O6B Nd2B S3B 137.87(17) . . ?
O5B Nd2B S4B 77.56(15) . . ?
N2B Nd2B S4B 79.12(17) . . ?
O6B Nd2B S4B 142.48(16) . . ?
S3B Nd2B S4B 43.34(7) . . ?
O5B Nd2B S1B 138.46(15) . . ?
N2B Nd2B S1B 67.97(17) . . ?
O6B Nd2B S1B 69.20(17) . . ?
S3B Nd2B S1B 140.35(7) . . ?
S4B Nd2B S1B 138.91(7) . . ?
O5B Nd2B I3B 88.40(14) . . ?
N2B Nd2B I3B 99.96(16) . . ?
O6B Nd2B I3B 81.39(15) . . ?
S3B Nd2B I3B 123.48(5) . . ?
S4B Nd2B I3B 80.31(5) . . ?
S1B Nd2B I3B 81.84(5) . . ?
O5B Nd2B I4B 91.80(14) . . ?
N2B Nd2B I4B 89.31(16) . . ?
O6B Nd2B I4B 78.65(15) . . ?
S3B Nd2B I4B 77.29(5) . . ?
S4B Nd2B I4B 120.63(5) . . ?
S1B Nd2B I4B 83.87(5) . . ?
I3B Nd2B I4B 158.58(2) . . ?
O5B Nd2B Nd3B 116.80(14) . . ?
N2B Nd2B Nd3B 36.99(17) . . ?
O6B Nd2B Nd3B 172.93(15) . . ?
S3B Nd2B Nd3B 45.23(5) . . ?
S4B Nd2B Nd3B 44.59(5) . . ?
S1B Nd2B Nd3B 104.72(5) . . ?
I3B Nd2B Nd3B 101.637(19) . . ?
I4B Nd2B Nd3B 97.371(19) . . ?
N2B Nd3B O4B 79.7(2) . . ?
N2B Nd3B O3B 147.3(2) . . ?
O4B Nd3B O3B 73.2(2) . . ?
N2B Nd3B O2B 142.2(2) . . ?
O4B Nd3B O2B 136.7(2) . . ?
O3B Nd3B O2B 69.3(2) . . ?
N2B Nd3B O1B 75.0(2) . . ?
O4B Nd3B O1B 141.6(2) . . ?
O3B Nd3B O1B 137.6(2) . . ?
O2B Nd3B O1B 68.5(2) . . ?
N2B Nd3B S4B 81.24(17) . . ?
O4B Nd3B S4B 120.51(18) . . ?
O3B Nd3B S4B 96.94(16) . . ?
O2B Nd3B S4B 85.11(15) . . ?
O1B Nd3B S4B 83.75(15) . . ?
N2B Nd3B S3B 78.05(18) . . ?
O4B Nd3B S3B 77.18(18) . . ?
O3B Nd3B S3B 78.36(15) . . ?
O2B Nd3B S3B 114.43(15) . . ?
O1B Nd3B S3B 123.88(16) . . ?
S4B Nd3B S3B 43.80(7) . . ?
N2B Nd3B I5B 98.03(17) . . ?
O4B Nd3B I5B 74.20(17) . . ?
O3B Nd3B I5B 91.93(15) . . ?
O2B Nd3B I5B 86.24(14) . . ?
O1B Nd3B I5B 81.18(15) . . ?
S4B Nd3B I5B 164.55(5) . . ?
S3B Nd3B I5B 151.34(5) . . ?
N2B Nd3B Nd2B 38.03(17) . . ?
O4B Nd3B Nd2B 90.88(17) . . ?
O3B Nd3B Nd2B 123.57(15) . . ?
O2B Nd3B Nd2B 127.79(14) . . ?
O1B Nd3B Nd2B 86.72(15) . . ?
S4B Nd3B Nd2B 45.76(5) . . ?
S3B Nd3B Nd2B 45.20(5) . . ?
I5B Nd3B Nd2B 136.00(2) . . ?
N1B S1B Nd1B 58.7(3) . . ?
N1B S1B Nd2B 107.9(3) . . ?
Nd1B S1B Nd2B 166.52(10) . . ?
N2B S2B N1B 115.9(4) . . ?
S4B S3B Nd2B 69.02(9) . . ?
S4B S3B Nd3B 67.31(9) . . ?
Nd2B S3B Nd3B 89.57(7) . . ?
S3B S4B Nd3B 68.89(9) . . ?
S3B S4B Nd2B 67.64(9) . . ?
Nd3B S4B Nd2B 89.65(7) . . ?
C1B O1B C4B 109.2(7) . . ?
C1B O1B Nd3B 122.9(5) . . ?
C4B O1B Nd3B 127.6(5) . . ?
C5B O2B C8B 110.1(7) . . ?
C5B O2B Nd3B 125.0(5) . . ?
C8B O2B Nd3B 124.3(5) . . ?
C9B O3B C12B 107.1(8) . . ?
C9B O3B Nd3B 131.2(6) . . ?
C12B O3B Nd3B 120.0(6) . . ?
C16B O4B C13B 102.8(8) . . ?
C16B O4B Nd3B 126.3(7) . . ?
C13B O4B Nd3B 128.9(6) . . ?
C20B O5B C17B 106.2(7) . . ?
C20B O5B Nd2B 123.6(6) . . ?
C17B O5B Nd2B 128.1(5) . . ?
C21B O6B C24B 106.4(7) . . ?
C21B O6B Nd2B 132.1(6) . . ?
C24B O6B Nd2B 121.2(5) . . ?
C28B O7B C25B 105.9(7) . . ?
C28B O7B Nd1B 119.6(5) . . ?
C25B O7B Nd1B 128.0(6) . . ?
C32B O8B C29B 105.6(7) . . ?
C32B O8B Nd1B 130.3(6) . . ?
C29B O8B Nd1B 124.0(5) . . ?
C33B O9B C36B 107.3(7) . . ?
C33B O9B Nd1B 127.5(5) . . ?
C36B O9B Nd1B 125.2(6) . . ?
C37B O10B C40B 106.9(7) . . ?
C37B O10B Nd1B 117.8(5) . . ?
C40B O10B Nd1B 130.8(5) . . ?
S2B N1B S1B 119.5(5) . . ?
S2B N1B Nd1B 155.0(4) . . ?
S1B N1B Nd1B 85.4(3) . . ?
S2B N2B Nd3B 126.2(4) . . ?
S2B N2B Nd2B 128.6(4) . . ?
Nd3B N2B Nd2B 105.0(3) . . ?
O1B C1B C2B 108.4(8) . . ?
O1B C1B H1BA 110.0 . . ?
C2B C1B H1BA 110.0 . . ?
O1B C1B H1BB 110.0 . . ?
C2B C1B H1BB 110.0 . . ?
H1BA C1B H1BB 108.4 . . ?
C1B C2B C3B 103.8(8) . . ?
C1B C2B H2BA 111.0 . . ?
C3B C2B H2BA 111.0 . . ?
C1B C2B H2BB 111.0 . . ?
C3B C2B H2BB 111.0 . . ?
H2BA C2B H2BB 109.0 . . ?
C2B C3B C4B 103.0(8) . . ?
C2B C3B H3BA 111.2 . . ?
C4B C3B H3BA 111.2 . . ?
C2B C3B H3BB 111.2 . . ?
C4B C3B H3BB 111.2 . . ?
H3BA C3B H3BB 109.1 . . ?
O1B C4B C3B 105.1(8) . . ?
O1B C4B H4BA 110.7 . . ?
C3B C4B H4BA 110.7 . . ?
O1B C4B H4BB 110.7 . . ?
C3B C4B H4BB 110.7 . . ?
H4BA C4B H4BB 108.8 . . ?
O2B C5B C6B 104.8(8) . . ?
O2B C5B H5BA 110.8 . . ?
C6B C5B H5BA 110.8 . . ?
O2B C5B H5BB 110.8 . . ?
C6B C5B H5BB 110.8 . . ?
H5BA C5B H5BB 108.9 . . ?
C7B C6B C5B 100.0(9) . . ?
C7B C6B H6BA 111.8 . . ?
C5B C6B H6BA 111.8 . . ?
C7B C6B H6BB 111.8 . . ?
C5B C6B H6BB 111.8 . . ?
H6BA C6B H6BB 109.5 . . ?
C8B C7B C6B 103.8(9) . . ?
C8B C7B H7BA 111.0 . . ?
C6B C7B H7BA 111.0 . . ?
C8B C7B H7BB 111.0 . . ?
C6B C7B H7BB 111.0 . . ?
H7BA C7B H7BB 109.0 . . ?
C7B C8B O2B 106.1(8) . . ?
C7B C8B H8BA 110.5 . . ?
O2B C8B H8BA 110.5 . . ?
C7B C8B H8BB 110.5 . . ?
O2B C8B H8BB 110.5 . . ?
H8BA C8B H8BB 108.7 . . ?
O3B C9B C10B 109.0(9) . . ?
O3B C9B H9BA 109.9 . . ?
C10B C9B H9BA 109.9 . . ?
O3B C9B H9BB 109.9 . . ?
C10B C9B H9BB 109.9 . . ?
H9BA C9B H9BB 108.3 . . ?
C9B C10B C11B 102.6(9) . . ?
C9B C10B H10C 111.2 . . ?
C11B C10B H10C 111.2 . . ?
C9B C10B H10D 111.2 . . ?
C11B C10B H10D 111.2 . . ?
H10C C10B H10D 109.2 . . ?
C12B C11B C10B 101.3(9) . . ?
C12B C11B H11C 111.5 . . ?
C10B C11B H11C 111.5 . . ?
C12B C11B H11D 111.5 . . ?
C10B C11B H11D 111.5 . . ?
H11C C11B H11D 109.3 . . ?
O3B C12B C11B 106.9(9) . . ?
O3B C12B H12C 110.4 . . ?
C11B C12B H12C 110.4 . . ?
O3B C12B H12D 110.4 . . ?
C11B C12B H12D 110.4 . . ?
H12C C12B H12D 108.6 . . ?
O4B C13B C14B 103.5(8) . . ?
O4B C13B H13C 111.1 . . ?
C14B C13B H13C 111.1 . . ?
O4B C13B H13D 111.1 . . ?
C14B C13B H13D 111.1 . . ?
H13C C13B H13D 109.0 . . ?
C15B C14B C13B 102.9(8) . . ?
C15B C14B H14C 111.2 . . ?
C13B C14B H14C 111.2 . . ?
C15B C14B H14D 111.2 . . ?
C13B C14B H14D 111.2 . . ?
H14C C14B H14D 109.1 . . ?
C14B C15B C16B 103.6(9) . . ?
C14B C15B H15C 111.0 . . ?
C16B C15B H15C 111.0 . . ?
C14B C15B H15D 111.0 . . ?
C16B C15B H15D 111.0 . . ?
H15C C15B H15D 109.0 . . ?
O4B C16B C15B 105.0(10) . . ?
O4B C16B H16C 110.7 . . ?
C15B C16B H16C 110.7 . . ?
O4B C16B H16D 110.7 . . ?
C15B C16B H16D 110.7 . . ?
H16C C16B H16D 108.8 . . ?
O5B C17B C18B 105.3(7) . . ?
O5B C17B H17C 110.7 . . ?
C18B C17B H17C 110.7 . . ?
O5B C17B H17D 110.7 . . ?
C18B C17B H17D 110.7 . . ?
H17C C17B H17D 108.8 . . ?
C19B C18B C17B 106.9(8) . . ?
C19B C18B H18C 110.3 . . ?
C17B C18B H18C 110.3 . . ?
C19B C18B H18D 110.3 . . ?
C17B C18B H18D 110.3 . . ?
H18C C18B H18D 108.6 . . ?
C18B C19B C20B 103.8(8) . . ?
C18B C19B H19C 111.0 . . ?
C20B C19B H19C 111.0 . . ?
C18B C19B H19D 111.0 . . ?
C20B C19B H19D 111.0 . . ?
H19C C19B H19D 109.0 . . ?
O5B C20B C19B 107.1(8) . . ?
O5B C20B H20C 110.3 . . ?
C19B C20B H20C 110.3 . . ?
O5B C20B H20D 110.3 . . ?
C19B C20B H20D 110.3 . . ?
H20C C20B H20D 108.6 . . ?
O6B C21B C22B 108.7(8) . . ?
O6B C21B H21C 110.0 . . ?
C22B C21B H21C 110.0 . . ?
O6B C21B H21D 110.0 . . ?
C22B C21B H21D 110.0 . . ?
H21C C21B H21D 108.3 . . ?
C21B C22B C23B 105.8(9) . . ?
C21B C22B H22C 110.6 . . ?
C23B C22B H22C 110.6 . . ?
C21B C22B H22D 110.6 . . ?
C23B C22B H22D 110.6 . . ?
H22C C22B H22D 108.7 . . ?
C22B C23B C24B 102.8(8) . . ?
C22B C23B H23C 111.2 . . ?
C24B C23B H23C 111.2 . . ?
C22B C23B H23D 111.2 . . ?
C24B C23B H23D 111.2 . . ?
H23C C23B H23D 109.1 . . ?
O6B C24B C23B 100.6(8) . . ?
O6B C24B H24C 111.6 . . ?
C23B C24B H24C 111.6 . . ?
O6B C24B H24D 111.6 . . ?
C23B C24B H24D 111.6 . . ?
H24C C24B H24D 109.4 . . ?
O7B C25B C26B 105.2(8) . . ?
O7B C25B H25C 110.7 . . ?
C26B C25B H25C 110.7 . . ?
O7B C25B H25D 110.7 . . ?
C26B C25B H25D 110.7 . . ?
H25C C25B H25D 108.8 . . ?
C25B C26B C27B 106.8(8) . . ?
C25B C26B H26C 110.4 . . ?
C27B C26B H26C 110.4 . . ?
C25B C26B H26D 110.4 . . ?
C27B C26B H26D 110.4 . . ?
H26C C26B H26D 108.6 . . ?
C26B C27B C28B 105.5(8) . . ?
C26B C27B H27C 110.6 . . ?
C28B C27B H27C 110.6 . . ?
C26B C27B H27D 110.6 . . ?
C28B C27B H27D 110.6 . . ?
H27C C27B H27D 108.8 . . ?
O7B C28B C27B 106.8(8) . . ?
O7B C28B H28C 110.4 . . ?
C27B C28B H28C 110.4 . . ?
O7B C28B H28D 110.4 . . ?
C27B C28B H28D 110.4 . . ?
H28C C28B H28D 108.6 . . ?
O8B C29B C30B 106.2(8) . . ?
O8B C29B H29C 110.5 . . ?
C30B C29B H29C 110.5 . . ?
O8B C29B H29D 110.5 . . ?
C30B C29B H29D 110.5 . . ?
H29C C29B H29D 108.7 . . ?
C31B C30B C29B 100.4(10) . . ?
C31B C30B H30C 111.7 . . ?
C29B C30B H30C 111.7 . . ?
C31B C30B H30D 111.7 . . ?
C29B C30B H30D 111.7 . . ?
H30C C30B H30D 109.5 . . ?
C32B C31B C30B 108.2(10) . . ?
C32B C31B H31C 110.1 . . ?
C30B C31B H31C 110.1 . . ?
C32B C31B H31D 110.1 . . ?
C30B C31B H31D 110.1 . . ?
H31C C31B H31D 108.4 . . ?
O8B C32B C31B 108.0(9) . . ?
O8B C32B H32C 110.1 . . ?
C31B C32B H32C 110.1 . . ?
O8B C32B H32D 110.1 . . ?
C31B C32B H32D 110.1 . . ?
H32C C32B H32D 108.4 . . ?
O9B C33B C34B 107.7(8) . . ?
O9B C33B H33C 110.2 . . ?
C34B C33B H33C 110.2 . . ?
O9B C33B H33D 110.2 . . ?
C34B C33B H33D 110.2 . . ?
H33C C33B H33D 108.5 . . ?
C35B C34B C33B 102.2(9) . . ?
C35B C34B H34C 111.3 . . ?
C33B C34B H34C 111.3 . . ?
C35B C34B H34D 111.3 . . ?
C33B C34B H34D 111.3 . . ?
H34C C34B H34D 109.2 . . ?
C34B C35B C36B 105.0(9) . . ?
C34B C35B H35C 110.7 . . ?
C36B C35B H35C 110.7 . . ?
C34B C35B H35D 110.7 . . ?
C36B C35B H35D 110.7 . . ?
H35C C35B H35D 108.8 . . ?
O9B C36B C35B 105.6(9) . . ?
O9B C36B H36C 110.6 . . ?
C35B C36B H36C 110.6 . . ?
O9B C36B H36D 110.6 . . ?
C35B C36B H36D 110.6 . . ?
H36C C36B H36D 108.8 . . ?
O10B C37B C38B 107.0(7) . . ?
O10B C37B H37C 110.3 . . ?
C38B C37B H37C 110.3 . . ?
O10B C37B H37D 110.3 . . ?
C38B C37B H37D 110.3 . . ?
H37C C37B H37D 108.6 . . ?
C37B C38B C39B 102.7(8) . . ?
C37B C38B H38C 111.2 . . ?
C39B C38B H38C 111.2 . . ?
C37B C38B H38D 111.2 . . ?
C39B C38B H38D 111.2 . . ?
H38C C38B H38D 109.1 . . ?
C40B C39B C38B 101.6(8) . . ?
C40B C39B H39C 111.4 . . ?
C38B C39B H39C 111.4 . . ?
C40B C39B H39D 111.4 . . ?
C38B C39B H39D 111.4 . . ?
H39C C39B H39D 109.3 . . ?
O10B C40B C39B 106.3(8) . . ?
O10B C40B H40C 110.5 . . ?
C39B C40B H40C 110.5 . . ?
O10B C40B H40D 110.5 . . ?
C39B C40B H40D 110.5 . . ?
H40C C40B H40D 108.7 . . ?
C1S O1S C4S 105.8(7) . . ?
O1S C1S C2S 109.0(7) . . ?
O1S C1S H1SA 109.9 . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?
C1S C2S C3S 103.9(7) . . ?
C1S C2S H2SA 111.0 . . ?
C3S C2S H2SA 111.0 . . ?
C1S C2S H2SB 111.0 . . ?
C3S C2S H2SB 111.0 . . ?
H2SA C2S H2SB 109.0 . . ?
C4S C3S C2S 103.9(7) . . ?
C4S C3S H3SA 111.0 . . ?
C2S C3S H3SA 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
H3SA C3S H3SB 109.0 . . ?
O1S C4S C3S 103.5(7) . . ?
O1S C4S H4SA 111.1 . . ?
C3S C4S H4SA 111.1 . . ?
O1S C4S H4SB 111.1 . . ?
C3S C4S H4SB 111.1 . . ?
H4SA C4S H4SB 109.0 . . ?
C5S O2S C8S 108.7(6) . . ?
O2S C5S C6S 106.2(7) . . ?
O2S C5S H5SA 110.5 . . ?
C6S C5S H5SA 110.5 . . ?
O2S C5S H5SB 110.5 . . ?
C6S C5S H5SB 110.5 . . ?
H5SA C5S H5SB 108.7 . . ?
C7S C6S C5S 100.7(7) . . ?
C7S C6S H6SA 111.6 . . ?
C5S C6S H6SA 111.6 . . ?
C7S C6S H6SB 111.6 . . ?
C5S C6S H6SB 111.6 . . ?
H6SA C6S H6SB 109.4 . . ?
C8S C7S C6S 103.4(7) . . ?
C8S C7S H7SA 111.1 . . ?
C6S C7S H7SA 111.1 . . ?
C8S C7S H7SB 111.1 . . ?
C6S C7S H7SB 111.1 . . ?
H7SA C7S H7SB 109.1 . . ?
O2S C8S C7S 108.0(7) . . ?
O2S C8S H8SA 110.1 . . ?
C7S C8S H8SA 110.1 . . ?
O2S C8S H8SB 110.1 . . ?
C7S C8S H8SB 110.1 . . ?
H8SA C8S H8SB 108.4 . . ?
C12S O3S C9S 106.3(7) . . ?
O3S C9S C10S 106.3(7) . . ?
O3S C9S H9SA 110.5 . . ?
C10S C9S H9SA 110.5 . . ?
O3S C9S H9SB 110.5 . . ?
C10S C9S H9SB 110.5 . . ?
H9SA C9S H9SB 108.7 . . ?
C9S C10S C11S 95.7(8) . . ?
C9S C10S H10E 112.6 . . ?
C11S C10S H10E 112.6 . . ?
C9S C10S H10F 112.6 . . ?
C11S C10S H10F 112.6 . . ?
H10E C10S H10F 110.1 . . ?
C12S C11S C10S 103.8(8) . . ?
C12S C11S H11E 111.0 . . ?
C10S C11S H11E 111.0 . . ?
C12S C11S H11F 111.0 . . ?
C10S C11S H11F 111.0 . . ?
H11E C11S H11F 109.0 . . ?
O3S C12S C11S 105.8(7) . . ?
O3S C12S H12E 110.6 . . ?
C11S C12S H12E 110.6 . . ?
O3S C12S H12F 110.6 . . ?
C11S C12S H12F 110.6 . . ?
H12E C12S H12F 108.7 . . ?
C16S O4S C13S 108.2(7) . . ?
O4S C13S C14S 104.3(7) . . ?
O4S C13S H13E 110.9 . . ?
C14S C13S H13E 110.9 . . ?
O4S C13S H13F 110.9 . . ?
C14S C13S H13F 110.9 . . ?
H13E C13S H13F 108.9 . . ?
C13S C14S C15S 105.6(8) . . ?
C13S C14S H14E 110.6 . . ?
C15S C14S H14E 110.6 . . ?
C13S C14S H14F 110.6 . . ?
C15S C14S H14F 110.6 . . ?
H14E C14S H14F 108.7 . . ?
C14S C15S C16S 104.0(8) . . ?
C14S C15S H15E 111.0 . . ?
C16S C15S H15E 111.0 . . ?
C14S C15S H15F 111.0 . . ?
C16S C15S H15F 111.0 . . ?
H15E C15S H15F 109.0 . . ?
O4S C16S C15S 108.0(7) . . ?
O4S C16S H16E 110.1 . . ?
C15S C16S H16E 110.1 . . ?
O4S C16S H16F 110.1 . . ?
C15S C16S H16F 110.1 . . ?
H16E C16S H16F 108.4 . . ?

_refine_diff_density_max         1.478
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.223

####################################################################### 
# 
# 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_dyisnsn
_database_code_depnum_ccdc_archive 'CCDC 1056903'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H96 Dy3 I5 N2 O12 S4'
_chemical_formula_weight         2143.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.4180(14)
_cell_length_b                   43.476(5)
_cell_length_c                   12.7074(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.030(2)
_cell_angle_gamma                90
_cell_volume                     6860.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9316
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      40.88

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_F_000             4084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.657
_shelx_estimated_absorpt_T_min   0.550
_shelx_estimated_absorpt_T_max   0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4445
_exptl_absorpt_correction_T_max  0.6553
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68257
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.341
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             29695
_reflns_number_gt                29318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 4-component inversion 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)+(0.0300P)²+41.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         29695
_refine_ls_number_parameters     1012
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_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
Dy1A Dy 0.59666(4) 0.31743(2) 0.61779(4) 0.01550(10) Uani 1 1 d . . . . .
I1A I 0.54685(5) 0.38158(2) 0.71604(5) 0.01553(14) Uani 1 1 d . . . . .
I2A I 0.59143(6) 0.24818(2) 0.55706(5) 0.01817(15) Uani 1 1 d . . . . .
Dy2A Dy 0.90308(4) 0.33723(2) 0.28921(4) 0.01603(10) Uani 1 1 d . . . . .
I3A I 1.07219(6) 0.30873(2) 0.45410(5) 0.01844(15) Uani 1 1 d . . . . .
I4A I 0.69621(6) 0.34258(2) 0.14187(5) 0.01645(14) Uani 1 1 d . . . . .
Dy3A Dy 0.96755(4) 0.42476(2) 0.34665(4) 0.01554(10) Uani 1 1 d . . . . .
I5A I 0.91404(6) 0.47193(2) 0.52820(5) 0.01664(14) Uani 1 1 d . . . . .
S1A S 0.7458(2) 0.31987(5) 0.44648(19) 0.0128(5) Uani 1 1 d . . . . .
S2A S 0.7956(2) 0.38040(5) 0.51103(18) 0.0100(5) Uani 1 1 d . . . . .
N1A N 0.7327(7) 0.34991(18) 0.5319(7) 0.0121(11) Uani 1 1 d . . . . .
N2A N 0.8674(7) 0.37972(19) 0.4161(6) 0.0109(10) Uani 1 1 d . . . . .
S3A S 1.0851(2) 0.37495(6) 0.26825(19) 0.0132(5) Uani 1 1 d . . . . .
S4A S 0.9627(2) 0.38871(6) 0.16540(19) 0.0134(5) Uani 1 1 d . . . . .
O1A O 0.7676(6) 0.30344(16) 0.7017(6) 0.0148(10) Uani 1 1 d . . . . .
C1A C 0.8138(10) 0.3267(3) 0.7707(10) 0.0231(19) Uani 1 1 d . . . . .
H1AA H 0.7987 0.3220 0.8455 0.028 Uiso 1 1 calc R U . . .
H1AB H 0.7849 0.3474 0.7540 0.028 Uiso 1 1 calc R U . . .
C2A C 0.9345(9) 0.3251(3) 0.7480(9) 0.0208(18) Uani 1 1 d . . . . .
H2AA H 0.9538 0.3363 0.6829 0.025 Uiso 1 1 calc R U . . .
H2AB H 0.9779 0.3329 0.8075 0.025 Uiso 1 1 calc R U . . .
C3A C 0.9463(10) 0.2911(2) 0.7350(8) 0.0188(17) Uani 1 1 d . . . . .
H3AA H 1.0127 0.2861 0.6954 0.023 Uiso 1 1 calc R U . . .
H3AB H 0.9492 0.2807 0.8044 0.023 Uiso 1 1 calc R U . . .
C4A C 0.8513(8) 0.2816(2) 0.6767(8) 0.0144(16) Uani 1 1 d . . . . .
H4AA H 0.8661 0.2817 0.6002 0.017 Uiso 1 1 calc R U . . .
H4AB H 0.8292 0.2606 0.6977 0.017 Uiso 1 1 calc R U . . .
O2A O 0.5701(6) 0.29776(16) 0.8045(5) 0.0139(10) Uani 1 1 d . . . . .
C5A C 0.5119(10) 0.3136(3) 0.8879(9) 0.0242(19) Uani 1 1 d . . . . .
H5AA H 0.4459 0.3233 0.8593 0.029 Uiso 1 1 calc R U . . .
H5AB H 0.5576 0.3299 0.9193 0.029 Uiso 1 1 calc R U . . .
C6A C 0.4833(12) 0.2903(3) 0.9684(10) 0.029(2) Uani 1 1 d . . . . .
H6AA H 0.4171 0.2788 0.9498 0.035 Uiso 1 1 calc R U . . .
H6AB H 0.4755 0.2994 1.0394 0.035 Uiso 1 1 calc R U . . .
C7A C 0.5861(11) 0.2700(3) 0.9589(10) 0.031(2) Uani 1 1 d . . . . .
H7AA H 0.6455 0.2788 1.0011 0.037 Uiso 1 1 calc R U . . .
H7AB H 0.5715 0.2489 0.9846 0.037 Uiso 1 1 calc R U . . .
C8A C 0.6145(9) 0.2694(3) 0.8486(8) 0.0190(17) Uani 1 1 d . . . . .
H8AA H 0.5829 0.2512 0.8135 0.023 Uiso 1 1 calc R U . . .
H8AB H 0.6936 0.2689 0.8398 0.023 Uiso 1 1 calc R U . . .
O3A O 0.4020(6) 0.30770(16) 0.6438(6) 0.0151(9) Uani 1 1 d . U . . .
C9A C 0.3159(8) 0.3300(3) 0.6261(10) 0.0230(8) Uani 1 1 d . U . . .
H9AA H 0.2845 0.3277 0.5548 0.028 Uiso 1 1 calc R U . . .
H9AB H 0.3425 0.3513 0.6346 0.028 Uiso 1 1 calc R U . . .
C10A C 0.2345(9) 0.3220(3) 0.7102(11) 0.0283(8) Uani 1 1 d . U . . .
H10A H 0.1617 0.3298 0.6926 0.034 Uiso 1 1 calc R U . . .
H10B H 0.2564 0.3299 0.7801 0.034 Uiso 1 1 calc R U . . .
C11A C 0.2405(10) 0.2858(3) 0.7043(10) 0.0257(12) Uani 1 1 d . U . . .
H11A H 0.2185 0.2763 0.7719 0.031 Uiso 1 1 calc R U . . .
H11B H 0.1941 0.2777 0.6473 0.031 Uiso 1 1 calc R U . . .
C12A C 0.3467(10) 0.2804(3) 0.6839(10) 0.0233(19) Uani 1 1 d . . . . .
H12A H 0.3526 0.2636 0.6315 0.028 Uiso 1 1 calc R U . . .
H12B H 0.3826 0.2735 0.7493 0.028 Uiso 1 1 calc R U . . .
O4A O 0.4916(6) 0.33504(16) 0.4618(5) 0.0153(10) Uani 1 1 d . . . . .
C13A C 0.4524(10) 0.3132(3) 0.3875(9) 0.0259(16) Uani 1 1 d . U . . .
H13A H 0.4033 0.2983 0.4222 0.031 Uiso 1 1 calc R U . . .
H13B H 0.5129 0.3016 0.3556 0.031 Uiso 1 1 calc R U . . .
C14A C 0.3930(11) 0.3313(3) 0.3048(11) 0.0301(19) Uani 1 1 d . . . . .
H14A H 0.4170 0.3250 0.2337 0.036 Uiso 1 1 calc R U . . .
H14B H 0.3146 0.3275 0.3104 0.036 Uiso 1 1 calc R U . . .
C15A C 0.4174(10) 0.3648(3) 0.3229(10) 0.0265(17) Uani 1 1 d . . . . .
H15A H 0.3535 0.3759 0.3500 0.032 Uiso 1 1 calc R U . . .
H15B H 0.4427 0.3749 0.2576 0.032 Uiso 1 1 calc R U . . .
C16A C 0.5066(10) 0.3632(2) 0.4053(8) 0.0193(15) Uani 1 1 d . . . . .
H16A H 0.5781 0.3635 0.3709 0.023 Uiso 1 1 calc R U . . .
H16B H 0.5018 0.3810 0.4538 0.023 Uiso 1 1 calc R U . . .
O5A O 0.9952(7) 0.31173(16) 0.1374(6) 0.0187(12) Uani 1 1 d . . . . .
C17A C 1.1024(11) 0.2974(3) 0.1492(10) 0.027(2) Uani 1 1 d . . . . .
H17A H 1.1299 0.2999 0.2219 0.032 Uiso 1 1 calc R U . . .
H17B H 1.0999 0.2752 0.1317 0.032 Uiso 1 1 calc R U . . .
C18A C 1.1679(12) 0.3139(3) 0.0757(11) 0.034(2) Uani 1 1 d . . . . .
H18A H 1.2260 0.3005 0.0486 0.041 Uiso 1 1 calc R U . . .
H18B H 1.2012 0.3320 0.1101 0.041 Uiso 1 1 calc R U . . .
C19A C 1.0945(10) 0.3242(3) -0.0145(10) 0.030(2) Uani 1 1 d . . . . .
H19A H 1.1033 0.3465 -0.0292 0.036 Uiso 1 1 calc R U . . .
H19B H 1.1092 0.3124 -0.0795 0.036 Uiso 1 1 calc R U . . .
C20A C 0.9827(10) 0.3173(3) 0.0278(9) 0.0234(19) Uani 1 1 d . . . . .
H20A H 0.9341 0.3350 0.0158 0.028 Uiso 1 1 calc R U . . .
H20B H 0.9521 0.2990 -0.0076 0.028 Uiso 1 1 calc R U . . .
O6A O 0.8503(6) 0.27980(17) 0.2787(6) 0.0154(12) Uani 1 1 d . . . . .
C21A C 0.8605(10) 0.2550(3) 0.3532(8) 0.0209(18) Uani 1 1 d . . . . .
H21A H 0.7899 0.2502 0.3854 0.025 Uiso 1 1 calc R U . . .
H21B H 0.9119 0.2606 0.4098 0.025 Uiso 1 1 calc R U . . .
C22A C 0.9009(10) 0.2284(3) 0.2924(9) 0.0254(19) Uani 1 1 d . . . . .
H22A H 0.8725 0.2088 0.3207 0.030 Uiso 1 1 calc R U . . .
H22B H 0.9806 0.2277 0.2927 0.030 Uiso 1 1 calc R U . . .
C23A C 0.8555(11) 0.2349(3) 0.1766(8) 0.027(2) Uani 1 1 d . . . . .
H23A H 0.9145 0.2352 0.1242 0.032 Uiso 1 1 calc R U . . .
H23B H 0.8020 0.2192 0.1558 0.032 Uiso 1 1 calc R U . . .
C24A C 0.8053(9) 0.2653(2) 0.1865(8) 0.0164(16) Uani 1 1 d . . . . .
H24A H 0.8204 0.2779 0.1232 0.020 Uiso 1 1 calc R U . . .
H24B H 0.7263 0.2632 0.1940 0.020 Uiso 1 1 calc R U . . .
O7A O 0.7669(6) 0.43493(19) 0.3007(6) 0.0207(13) Uani 1 1 d . . . . .
C25A C 0.6793(9) 0.4420(3) 0.3712(9) 0.0226(19) Uani 1 1 d . . . . .
H25A H 0.6957 0.4606 0.4133 0.027 Uiso 1 1 calc R U . . .
H25B H 0.6653 0.4246 0.4196 0.027 Uiso 1 1 calc R U . . .
C26A C 0.5854(10) 0.4475(3) 0.3018(10) 0.029(2) Uani 1 1 d . . . . .
H26A H 0.5782 0.4696 0.2855 0.035 Uiso 1 1 calc R U . . .
H26B H 0.5183 0.4403 0.3361 0.035 Uiso 1 1 calc R U . . .
C27A C 0.6063(11) 0.4294(3) 0.2029(10) 0.032(2) Uani 1 1 d . . . . .
H27A H 0.5694 0.4385 0.1413 0.038 Uiso 1 1 calc R U . . .
H27B H 0.5845 0.4076 0.2105 0.038 Uiso 1 1 calc R U . . .
C28A C 0.7309(10) 0.4329(3) 0.1952(9) 0.026(2) Uani 1 1 d . . . . .
H28A H 0.7632 0.4148 0.1597 0.031 Uiso 1 1 calc R U . . .
H28B H 0.7503 0.4517 0.1555 0.031 Uiso 1 1 calc R U . . .
O8A O 0.9486(6) 0.46914(16) 0.2206(6) 0.0176(12) Uani 1 1 d . . . . .
C29A C 0.8843(10) 0.4967(3) 0.2412(10) 0.0249(19) Uani 1 1 d . . . . .
H29A H 0.9232 0.5110 0.2886 0.030 Uiso 1 1 calc R U . . .
H29B H 0.8144 0.4912 0.2736 0.030 Uiso 1 1 calc R U . . .
C30A C 0.8679(10) 0.5110(3) 0.1342(11) 0.029(2) Uani 1 1 d . . . . .
H30A H 0.8619 0.5336 0.1393 0.035 Uiso 1 1 calc R U . . .
H30B H 0.8025 0.5027 0.0996 0.035 Uiso 1 1 calc R U . . .
C31A C 0.9705(12) 0.5015(3) 0.0739(12) 0.033(2) Uani 1 1 d . . . . .
H31A H 0.9583 0.5014 -0.0031 0.040 Uiso 1 1 calc R U . . .
H31B H 1.0317 0.5153 0.0905 0.040 Uiso 1 1 calc R U . . .
C32A C 0.9888(10) 0.4695(3) 0.1158(10) 0.027(2) Uani 1 1 d . . . . .
H32A H 0.9502 0.4542 0.0721 0.032 Uiso 1 1 calc R U . . .
H32B H 1.0666 0.4644 0.1152 0.032 Uiso 1 1 calc R U . . .
O9A O 1.1509(6) 0.44954(17) 0.3157(6) 0.0153(12) Uani 1 1 d . . . . .
C33A C 1.1760(11) 0.4789(3) 0.3614(10) 0.034(2) Uani 1 1 d . . . . .
H33A H 1.1753 0.4776 0.4392 0.041 Uiso 1 1 calc R U . . .
H33B H 1.1226 0.4945 0.3392 0.041 Uiso 1 1 calc R U . . .
C34A C 1.2875(11) 0.4875(3) 0.3224(12) 0.036(2) Uani 1 1 d . . . . .
H34A H 1.3441 0.4803 0.3713 0.044 Uiso 1 1 calc R U . . .
H34B H 1.2945 0.5101 0.3129 0.044 Uiso 1 1 calc R U . . .
C35A C 1.2933(11) 0.4703(3) 0.2151(10) 0.028(2) Uani 1 1 d . . . . .
H35A H 1.2570 0.4821 0.1585 0.034 Uiso 1 1 calc R U . . .
H35B H 1.3688 0.4662 0.1943 0.034 Uiso 1 1 calc R U . . .
C36A C 1.2352(10) 0.4417(2) 0.2397(9) 0.0205(18) Uani 1 1 d . . . . .
H36A H 1.2028 0.4329 0.1750 0.025 Uiso 1 1 calc R U . . .
H36B H 1.2851 0.4263 0.2701 0.025 Uiso 1 1 calc R U . . .
O10A O 1.0886(7) 0.40877(17) 0.4981(5) 0.0166(12) Uani 1 1 d . U . . .
C37A C 1.2044(9) 0.4048(3) 0.5020(10) 0.027(2) Uani 1 1 d . . . . .
H37A H 1.2396 0.4172 0.4464 0.032 Uiso 1 1 calc R U . . .
H37B H 1.2237 0.3830 0.4918 0.032 Uiso 1 1 calc R U . . .
C38A C 1.2389(11) 0.4156(3) 0.6085(10) 0.027(2) Uani 1 1 d . . . . .
H38A H 1.3066 0.4054 0.6305 0.033 Uiso 1 1 calc R U . . .
H38B H 1.2495 0.4382 0.6094 0.033 Uiso 1 1 calc R U . . .
C39A C 1.1487(10) 0.4065(3) 0.6767(9) 0.0227(19) Uani 1 1 d . . . . .
H39A H 1.1301 0.4234 0.7259 0.027 Uiso 1 1 calc R U . . .
H39B H 1.1674 0.3880 0.7180 0.027 Uiso 1 1 calc R U . . .
C40A C 1.0511(10) 0.3996(2) 0.5989(9) 0.0195(18) Uani 1 1 d . . . . .
H40A H 1.0327 0.3775 0.5994 0.023 Uiso 1 1 calc R U . . .
H40B H 0.9866 0.4116 0.6193 0.023 Uiso 1 1 calc R U . . .
Dy1B Dy 0.87282(4) 0.66234(2) 0.11740(4) 0.01481(10) Uani 1 1 d . . . . .
I1B I 0.87591(6) 0.73183(2) 0.05792(5) 0.01672(14) Uani 1 1 d . . . . .
I2B I 0.92575(5) 0.59832(2) 0.21612(6) 0.01583(14) Uani 1 1 d . . . . .
Dy2B Dy 0.56101(4) 0.64248(2) -0.21254(4) 0.01535(10) Uani 1 1 d . . . . .
I3B I 0.39599(6) 0.67143(2) -0.04765(5) 0.01779(15) Uani 1 1 d . . . . .
I4B I 0.76842(5) 0.63736(2) -0.35792(5) 0.01654(14) Uani 1 1 d . . . . .
Dy3B Dy 0.49782(4) 0.55477(2) -0.15373(4) 0.01552(10) Uani 1 1 d . . . . .
I5B I 0.55221(6) 0.50760(2) 0.02820(5) 0.01699(14) Uani 1 1 d . . . . .
S1B S 0.72314(19) 0.65979(5) -0.05567(19) 0.0121(5) Uani 1 1 d . . . . .
S2B S 0.6721(2) 0.59934(6) 0.01012(18) 0.0120(5) Uani 1 1 d . . . . .
N1B N 0.7397(7) 0.63048(18) 0.0270(7) 0.0121(11) Uani 1 1 d . . . . .
N2B N 0.5991(7) 0.60004(19) -0.0878(6) 0.0109(10) Uani 1 1 d . . . . .
S3B S 0.5017(2) 0.59051(5) -0.33468(18) 0.0116(5) Uani 1 1 d . . . . .
S4B S 0.3797(2) 0.60449(5) -0.23496(18) 0.0110(5) Uani 1 1 d . . . . .
O1B O 0.7039(6) 0.67492(16) 0.2029(6) 0.0148(10) Uani 1 1 d . . . . .
C1B C 0.6183(10) 0.6961(3) 0.1638(10) 0.0231(19) Uani 1 1 d . . . . .
H1BA H 0.6057 0.6933 0.0875 0.028 Uiso 1 1 calc R U . . .
H1BB H 0.6374 0.7179 0.1774 0.028 Uiso 1 1 calc R U . . .
C2B C 0.5169(9) 0.6862(3) 0.2296(9) 0.0208(18) Uani 1 1 d . . . . .
H2BA H 0.4494 0.6891 0.1893 0.025 Uiso 1 1 calc R U . . .
H2BB H 0.5122 0.6977 0.2967 0.025 Uiso 1 1 calc R U . . .
C3B C 0.5421(10) 0.6510(2) 0.2487(8) 0.0188(17) Uani 1 1 d . . . . .
H3BA H 0.5014 0.6427 0.3095 0.023 Uiso 1 1 calc R U . . .
H3BB H 0.5262 0.6385 0.1855 0.023 Uiso 1 1 calc R U . . .
C4B C 0.6562(8) 0.6523(2) 0.2700(8) 0.0144(16) Uani 1 1 d . . . . .
H4BA H 0.6686 0.6578 0.3447 0.017 Uiso 1 1 calc R U . . .
H4BB H 0.6893 0.6319 0.2567 0.017 Uiso 1 1 calc R U . . .
O2B O 0.9007(6) 0.68067(16) 0.3091(5) 0.0139(10) Uani 1 1 d . . . . .
C5B C 0.8648(10) 0.7096(3) 0.3467(9) 0.0242(19) Uani 1 1 d . . . . .
H5BA H 0.7874 0.7126 0.3309 0.029 Uiso 1 1 calc R U . . .
H5BB H 0.9062 0.7265 0.3137 0.029 Uiso 1 1 calc R U . . .
C6B C 0.8840(12) 0.7089(3) 0.4679(10) 0.029(2) Uani 1 1 d . . . . .
H6BA H 0.8970 0.7298 0.4966 0.035 Uiso 1 1 calc R U . . .
H6BB H 0.8233 0.6992 0.5058 0.035 Uiso 1 1 calc R U . . .
C7B C 0.9817(12) 0.6898(3) 0.4712(10) 0.031(2) Uani 1 1 d . . . . .
H7BA H 0.9921 0.6808 0.5420 0.037 Uiso 1 1 calc R U . . .
H7BB H 1.0462 0.7020 0.4527 0.037 Uiso 1 1 calc R U . . .
C8B C 0.9613(9) 0.6652(3) 0.3908(8) 0.0190(17) Uani 1 1 d . . . . .
H8BA H 1.0299 0.6570 0.3628 0.023 Uiso 1 1 calc R U . . .
H8BB H 0.9192 0.6481 0.4215 0.023 Uiso 1 1 calc R U . . .
O3B O 1.0693(6) 0.67323(16) 0.1447(6) 0.0151(9) Uani 1 1 d . U . . .
C9B C 1.1145(9) 0.7016(3) 0.1855(10) 0.0230(8) Uani 1 1 d . U . . .
H9BA H 1.0691 0.7102 0.2424 0.028 Uiso 1 1 calc R U . . .
H9BB H 1.1225 0.7171 0.1292 0.028 Uiso 1 1 calc R U . . .
C10B C 1.2267(9) 0.6911(3) 0.2286(11) 0.0283(8) Uani 1 1 d . U . . .
H10C H 1.2851 0.7017 0.1899 0.034 Uiso 1 1 calc R U . . .
H10D H 1.2331 0.6964 0.3042 0.034 Uiso 1 1 calc R U . . .
C11B C 1.2356(10) 0.6576(3) 0.2140(10) 0.0257(12) Uani 1 1 d . U . . .
H11C H 1.2179 0.6465 0.2798 0.031 Uiso 1 1 calc R U . . .
H11D H 1.3091 0.6518 0.1913 0.031 Uiso 1 1 calc R U . . .
C12B C 1.1530(9) 0.6507(3) 0.1278(10) 0.0233(19) Uani 1 1 d . . . . .
H12C H 1.1853 0.6530 0.0570 0.028 Uiso 1 1 calc R U . . .
H12D H 1.1243 0.6295 0.1351 0.028 Uiso 1 1 calc R U . . .
O4B O 0.9753(6) 0.64332(16) -0.0359(5) 0.0153(10) Uani 1 1 d . . . . .
C13B C 1.0151(10) 0.6658(3) -0.1127(9) 0.0259(16) Uani 1 1 d . U . . .
H13C H 1.0581 0.6819 -0.0775 0.031 Uiso 1 1 calc R U . . .
H13D H 0.9545 0.6756 -0.1506 0.031 Uiso 1 1 calc R U . . .
C14B C 1.0847(11) 0.6472(3) -0.1878(11) 0.0301(19) Uani 1 1 d . . . . .
H14C H 1.0754 0.6544 -0.2611 0.036 Uiso 1 1 calc R U . . .
H14D H 1.1617 0.6487 -0.1684 0.036 Uiso 1 1 calc R U . . .
C15B C 1.0446(10) 0.6148(3) -0.1754(10) 0.0265(17) Uani 1 1 d . . . . .
H15C H 1.0141 0.6074 -0.2429 0.032 Uiso 1 1 calc R U . . .
H15D H 1.1050 0.6011 -0.1558 0.032 Uiso 1 1 calc R U . . .
C16B C 0.9613(10) 0.6140(2) -0.0931(8) 0.0193(15) Uani 1 1 d . . . . .
H16C H 0.9722 0.5963 -0.0455 0.023 Uiso 1 1 calc R U . . .
H16D H 0.8885 0.6127 -0.1245 0.023 Uiso 1 1 calc R U . . .
O5B O 0.6066(7) 0.69978(16) -0.2294(6) 0.0187(12) Uani 1 1 d . . . . .
C17B C 0.6037(11) 0.7239(3) -0.1504(10) 0.027(2) Uani 1 1 d . . . . .
H17C H 0.6381 0.7166 -0.0846 0.032 Uiso 1 1 calc R U . . .
H17D H 0.5281 0.7295 -0.1345 0.032 Uiso 1 1 calc R U . . .
C18B C 0.6635(12) 0.7516(3) -0.1928(11) 0.034(2) Uani 1 1 d . . . . .
H18C H 0.6135 0.7688 -0.2074 0.041 Uiso 1 1 calc R U . . .
H18D H 0.7193 0.7587 -0.1426 0.041 Uiso 1 1 calc R U . . .
C19B C 0.7138(10) 0.7398(3) -0.2930(10) 0.030(2) Uani 1 1 d . . . . .
H19C H 0.7871 0.7317 -0.2799 0.036 Uiso 1 1 calc R U . . .
H19D H 0.7177 0.7561 -0.3470 0.036 Uiso 1 1 calc R U . . .
C20B C 0.6363(10) 0.7139(3) -0.3271(9) 0.0234(19) Uani 1 1 d . . . . .
H20C H 0.5725 0.7223 -0.3638 0.028 Uiso 1 1 calc R U . . .
H20D H 0.6729 0.6990 -0.3740 0.028 Uiso 1 1 calc R U . . .
O6B O 0.4643(6) 0.66644(17) -0.3630(5) 0.0154(12) Uani 1 1 d . . . . .
C21B C 0.3649(10) 0.6828(3) -0.3519(8) 0.0209(18) Uani 1 1 d . . . . .
H21C H 0.3765 0.7052 -0.3600 0.025 Uiso 1 1 calc R U . . .
H21D H 0.3326 0.6788 -0.2820 0.025 Uiso 1 1 calc R U . . .
C22B C 0.2925(10) 0.6706(3) -0.4391(9) 0.0254(19) Uani 1 1 d . . . . .
H22C H 0.2403 0.6554 -0.4110 0.030 Uiso 1 1 calc R U . . .
H22D H 0.2525 0.6875 -0.4733 0.030 Uiso 1 1 calc R U . . .
C23B C 0.3688(10) 0.6556(3) -0.5152(9) 0.027(2) Uani 1 1 d . . . . .
H23C H 0.3531 0.6333 -0.5205 0.032 Uiso 1 1 calc R U . . .
H23D H 0.3607 0.6648 -0.5859 0.032 Uiso 1 1 calc R U . . .
C24B C 0.4790(9) 0.6604(2) -0.4759(8) 0.0164(16) Uani 1 1 d . . . . .
H24C H 0.5238 0.6418 -0.4872 0.020 Uiso 1 1 calc R U . . .
H24D H 0.5135 0.6781 -0.5113 0.020 Uiso 1 1 calc R U . . .
O7B O 0.3783(7) 0.56913(19) -0.0014(6) 0.0207(13) Uani 1 1 d . . . . .
C25B C 0.2666(9) 0.5765(3) -0.0045(9) 0.0226(19) Uani 1 1 d . . . . .
H25C H 0.2283 0.5648 -0.0599 0.027 Uiso 1 1 calc R U . . .
H25D H 0.2544 0.5988 -0.0148 0.027 Uiso 1 1 calc R U . . .
C26B C 0.2327(11) 0.5656(3) 0.1102(10) 0.029(2) Uani 1 1 d . . . . .
H26C H 0.1697 0.5774 0.1355 0.035 Uiso 1 1 calc R U . . .
H26D H 0.2145 0.5434 0.1105 0.035 Uiso 1 1 calc R U . . .
C27B C 0.3261(12) 0.5715(3) 0.1758(10) 0.032(2) Uani 1 1 d . . . . .
H27C H 0.3472 0.5528 0.2152 0.038 Uiso 1 1 calc R U . . .
H27D H 0.3115 0.5883 0.2264 0.038 Uiso 1 1 calc R U . . .
C28B C 0.4140(10) 0.5808(3) 0.0978(9) 0.026(2) Uani 1 1 d . . . . .
H28C H 0.4218 0.6035 0.0953 0.031 Uiso 1 1 calc R U . . .
H28D H 0.4841 0.5716 0.1178 0.031 Uiso 1 1 calc R U . . .
O8B O 0.3142(6) 0.52994(17) -0.1861(6) 0.0176(12) Uani 1 1 d . . . . .
C29B C 0.2341(10) 0.5373(3) -0.2666(10) 0.0249(19) Uani 1 1 d . . . . .
H29C H 0.2694 0.5431 -0.3336 0.030 Uiso 1 1 calc R U . . .
H29D H 0.1873 0.5544 -0.2435 0.030 Uiso 1 1 calc R U . . .
C30B C 0.1684(10) 0.5074(3) -0.2796(11) 0.029(2) Uani 1 1 d . . . . .
H30C H 0.0921 0.5119 -0.2959 0.035 Uiso 1 1 calc R U . . .
H30D H 0.1987 0.4944 -0.3363 0.035 Uiso 1 1 calc R U . . .
C31B C 0.1785(12) 0.4929(3) -0.1805(11) 0.033(2) Uani 1 1 d . . . . .
H31C H 0.1682 0.4704 -0.1875 0.040 Uiso 1 1 calc R U . . .
H31D H 0.1240 0.5010 -0.1309 0.040 Uiso 1 1 calc R U . . .
C32B C 0.2875(10) 0.4997(3) -0.1426(11) 0.027(2) Uani 1 1 d . . . . .
H32C H 0.2893 0.5003 -0.0647 0.032 Uiso 1 1 calc R U . . .
H32D H 0.3392 0.4840 -0.1675 0.032 Uiso 1 1 calc R U . . .
O9B O 0.5172(6) 0.50960(17) -0.2795(6) 0.0153(12) Uani 1 1 d . . . . .
C33B C 0.4801(12) 0.5095(3) -0.3872(10) 0.034(2) Uani 1 1 d . . . . .
H33C H 0.5216 0.5244 -0.4297 0.041 Uiso 1 1 calc R U . . .
H33D H 0.4029 0.5151 -0.3906 0.041 Uiso 1 1 calc R U . . .
C34B C 0.4965(11) 0.4781(3) -0.4273(12) 0.036(2) Uani 1 1 d . . . . .
H34C H 0.5061 0.4779 -0.5046 0.044 Uiso 1 1 calc R U . . .
H34D H 0.4361 0.4644 -0.4081 0.044 Uiso 1 1 calc R U . . .
C35B C 0.6005(11) 0.4691(3) -0.3700(9) 0.028(2) Uani 1 1 d . . . . .
H35C H 0.6103 0.4465 -0.3684 0.034 Uiso 1 1 calc R U . . .
H35D H 0.6644 0.4787 -0.4030 0.034 Uiso 1 1 calc R U . . .
C36B C 0.5801(10) 0.4820(2) -0.2597(8) 0.0205(18) Uani 1 1 d . . . . .
H36C H 0.5394 0.4672 -0.2160 0.025 Uiso 1 1 calc R U . . .
H36D H 0.6487 0.4871 -0.2239 0.025 Uiso 1 1 calc R U . . .
O10B O 0.6961(7) 0.54459(17) -0.1980(6) 0.0166(12) Uani 1 1 d . U . . .
C37B C 0.7841(9) 0.5367(3) -0.1264(11) 0.027(2) Uani 1 1 d . . . . .
H37C H 0.7654 0.5185 -0.0834 0.032 Uiso 1 1 calc R U . . .
H37D H 0.8007 0.5541 -0.0788 0.032 Uiso 1 1 calc R U . . .
C38B C 0.8803(11) 0.5297(3) -0.1997(10) 0.027(2) Uani 1 1 d . . . . .
H38C H 0.8839 0.5075 -0.2168 0.033 Uiso 1 1 calc R U . . .
H38D H 0.9491 0.5361 -0.1669 0.033 Uiso 1 1 calc R U . . .
C39B C 0.8551(10) 0.5496(2) -0.3019(9) 0.0227(19) Uani 1 1 d . . . . .
H39C H 0.8802 0.5711 -0.2936 0.027 Uiso 1 1 calc R U . . .
H39D H 0.8886 0.5406 -0.3654 0.027 Uiso 1 1 calc R U . . .
C40B C 0.7358(9) 0.5479(2) -0.3068(9) 0.0195(18) Uani 1 1 d . . . . .
H40C H 0.7062 0.5669 -0.3390 0.023 Uiso 1 1 calc R U . . .
H40D H 0.7131 0.5301 -0.3498 0.023 Uiso 1 1 calc R U . . .
O1S O 1.2015(8) 0.54713(18) 0.4688(9) 0.042(3) Uani 1 1 d D . . . .
C1S C 1.0873(9) 0.5498(3) 0.4609(12) 0.041(4) Uani 1 1 d D . . . .
H1SA H 1.0521 0.5318 0.4935 0.049 Uiso 1 1 calc R U . . .
H1SB H 1.0652 0.5509 0.3861 0.049 Uiso 1 1 calc R U . . .
C2S C 1.0551(11) 0.5786(3) 0.5171(13) 0.047(3) Uani 1 1 d D . . . .
H2SA H 0.9952 0.5891 0.4802 0.056 Uiso 1 1 calc R U . . .
H2SB H 1.0328 0.5741 0.5904 0.056 Uiso 1 1 calc R U . . .
C3S C 1.1547(10) 0.5976(3) 0.5149(13) 0.044(3) Uani 1 1 d D . . . .
H3SA H 1.1734 0.6048 0.5864 0.053 Uiso 1 1 calc R U . . .
H3SB H 1.1453 0.6156 0.4684 0.053 Uiso 1 1 calc R U . . .
C4S C 1.2411(10) 0.5765(3) 0.4726(11) 0.039(4) Uani 1 1 d D . . . .
H4SA H 1.2629 0.5832 0.4013 0.047 Uiso 1 1 calc R U . . .
H4SB H 1.3052 0.5772 0.5189 0.047 Uiso 1 1 calc R U . . .
O2S O 0.6384(8) 0.52292(18) 0.3940(8) 0.040(3) Uani 1 1 d D . . . .
C5S C 0.5504(10) 0.5387(2) 0.3459(10) 0.030(3) Uani 1 1 d D . . . .
H5SA H 0.4844 0.5356 0.3882 0.036 Uiso 1 1 calc R U . . .
H5SB H 0.5375 0.5302 0.2747 0.036 Uiso 1 1 calc R U . . .
C6S C 0.5750(12) 0.5726(3) 0.3379(12) 0.047(3) Uani 1 1 d D . . . .
H6SA H 0.5942 0.5786 0.2652 0.056 Uiso 1 1 calc R U . . .
H6SB H 0.5136 0.5853 0.3623 0.056 Uiso 1 1 calc R U . . .
C7S C 0.6695(11) 0.5752(3) 0.4107(12) 0.044(3) Uani 1 1 d D . . . .
H7SA H 0.7197 0.5915 0.3866 0.053 Uiso 1 1 calc R U . . .
H7SB H 0.6458 0.5801 0.4832 0.053 Uiso 1 1 calc R U . . .
C8S C 0.7219(10) 0.5443(2) 0.4063(11) 0.034(3) Uani 1 1 d D . . . .
H8SA H 0.7725 0.5431 0.3463 0.041 Uiso 1 1 calc R U . . .
H8SB H 0.7623 0.5402 0.4721 0.041 Uiso 1 1 calc R U . . .
O3S O 0.8299(7) 0.4559(2) 0.8922(9) 0.039(3) Uani 1 1 d D . . . .
C9S C 0.9185(10) 0.4413(2) 0.8403(9) 0.033(3) Uani 1 1 d D . . . .
H9SA H 0.9851 0.4430 0.8827 0.039 Uiso 1 1 calc R U . . .
H9SB H 0.9314 0.4506 0.7702 0.039 Uiso 1 1 calc R U . . .
C10S C 0.8837(12) 0.4083(2) 0.8301(9) 0.044(4) Uani 1 1 d D . . . .
H10E H 0.9451 0.3943 0.8430 0.053 Uiso 1 1 calc R U . . .
H10F H 0.8549 0.4043 0.7587 0.053 Uiso 1 1 calc R U . . .
C11S C 0.7965(8) 0.4036(2) 0.9127(7) 0.017(2) Uani 1 1 d D . . . .
H11E H 0.7464 0.3868 0.8941 0.020 Uiso 1 1 calc R U . . .
H11F H 0.8266 0.4001 0.9839 0.020 Uiso 1 1 calc R U . . .
C12S C 0.7461(9) 0.4347(2) 0.9015(11) 0.029(3) Uani 1 1 d D . . . .
H12E H 0.6995 0.4353 0.8383 0.035 Uiso 1 1 calc R U . . .
H12F H 0.7014 0.4394 0.9640 0.035 Uiso 1 1 calc R U . . .
O4S O 0.2639(7) 0.4309(2) -0.0190(9) 0.044(3) Uani 1 1 d D . . . .
C13S C 0.3777(11) 0.4284(3) -0.0362(14) 0.057(5) Uani 1 1 d D . . . .
H13E H 0.4164 0.4452 0.0006 0.068 Uiso 1 1 calc R U . . .
H13F H 0.3942 0.4296 -0.1123 0.068 Uiso 1 1 calc R U . . .
C14S C 0.4098(12) 0.3982(3) 0.0064(12) 0.054(5) Uani 1 1 d D . . . .
H14E H 0.4048 0.3973 0.0841 0.064 Uiso 1 1 calc R U . . .
H14F H 0.4827 0.3919 -0.0167 0.064 Uiso 1 1 calc R U . . .
C15S C 0.3215(9) 0.3800(3) -0.0475(12) 0.041(3) Uani 1 1 d D U . . .
H15E H 0.3358 0.3774 -0.1237 0.049 Uiso 1 1 calc R U . . .
H15F H 0.3115 0.3595 -0.0147 0.049 Uiso 1 1 calc R U . . .
C16S C 0.2262(10) 0.4008(2) -0.0278(11) 0.032(3) Uani 1 1 d D . . . .
H16E H 0.1743 0.3993 -0.0868 0.038 Uiso 1 1 calc R U . . .
H16F H 0.1890 0.3947 0.0378 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1A O1A 2.452(7) . ?
Dy1A N1A 2.458(9) . ?
Dy1A O3A 2.477(7) . ?
Dy1A O4A 2.494(7) . ?
Dy1A O2A 2.544(7) . ?
Dy1A S1A 2.861(3) . ?
Dy1A I2A 3.1086(8) . ?
Dy1A I1A 3.1178(8) . ?
Dy2A N2A 2.493(8) . ?
Dy2A O5A 2.502(7) . ?
Dy2A O6A 2.585(7) . ?
Dy2A S3A 2.805(3) . ?
Dy2A S4A 2.834(2) . ?
Dy2A S1A 2.896(3) . ?
Dy2A I4A 3.1865(9) . ?
Dy2A I3A 3.2142(9) . ?
Dy2A Dy3A 3.9566(8) . ?
Dy3A N2A 2.482(8) . ?
Dy3A O8A 2.519(7) . ?
Dy3A O10A 2.539(7) . ?
Dy3A O9A 2.550(7) . ?
Dy3A O7A 2.597(8) . ?
Dy3A S4A 2.787(2) . ?
Dy3A S3A 2.795(2) . ?
Dy3A I5A 3.1576(8) . ?
S1A N1A 1.706(8) . ?
S2A N2A 1.500(9) . ?
S2A N1A 1.561(9) . ?
S3A S4A 2.091(4) . ?
O1A C4A 1.442(12) . ?
O1A C1A 1.457(14) . ?
C1A C2A 1.528(16) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.494(16) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.453(16) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O2A C5A 1.457(13) . ?
O2A C8A 1.461(13) . ?
C5A C6A 1.485(17) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.556(19) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.446(16) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
O3A C9A 1.461(13) . ?
O3A C12A 1.463(14) . ?
C9A C10A 1.512(18) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.580(18) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.365(18) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
O4A C13A 1.425(13) . ?
O4A C16A 1.431(13) . ?
C13A C14A 1.506(19) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.506(17) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.526(17) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
O5A C20A 1.422(14) . ?
O5A C17A 1.477(15) . ?
C17A C18A 1.431(19) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.531(19) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.518(18) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
O6A C21A 1.440(13) . ?
O6A C24A 1.442(12) . ?
C21A C22A 1.478(16) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.600(16) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.468(17) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
O7A C28A 1.415(14) . ?
O7A C25A 1.443(14) . ?
C25A C26A 1.480(17) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.504(17) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.558(19) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
O8A C32A 1.422(15) . ?
O8A C29A 1.464(14) . ?
C29A C30A 1.508(19) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.54(2) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.508(17) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
O9A C33A 1.438(16) . ?
O9A C36A 1.465(13) . ?
C33A C34A 1.517(19) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.557(19) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.474(17) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
O10A C40A 1.420(13) . ?
O10A C37A 1.448(14) . ?
C37A C38A 1.494(18) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.470(18) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.592(17) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
Dy1B O1B 2.425(7) . ?
Dy1B N1B 2.443(9) . ?
Dy1B O4B 2.470(7) . ?
Dy1B O3B 2.510(7) . ?
Dy1B O2B 2.587(7) . ?
Dy1B S1B 2.881(2) . ?
Dy1B I1B 3.1144(9) . ?
Dy1B I2B 3.1227(9) . ?
Dy2B N2B 2.478(8) . ?
Dy2B O6B 2.486(7) . ?
Dy2B O5B 2.564(7) . ?
Dy2B S4B 2.807(2) . ?
Dy2B S3B 2.838(2) . ?
Dy2B S1B 2.931(2) . ?
Dy2B I4B 3.1783(9) . ?
Dy2B I3B 3.1904(9) . ?
Dy2B Dy3B 3.9643(8) . ?
Dy3B N2B 2.482(8) . ?
Dy3B O7B 2.518(8) . ?
Dy3B O9B 2.543(7) . ?
Dy3B O8B 2.556(8) . ?
Dy3B O10B 2.564(8) . ?
Dy3B S3B 2.776(2) . ?
Dy3B S4B 2.809(2) . ?
Dy3B I5B 3.1630(9) . ?
S1B N1B 1.665(9) . ?
S2B N2B 1.539(8) . ?
S2B N1B 1.607(9) . ?
S3B S4B 2.067(3) . ?
O1B C4B 1.431(12) . ?
O1B C1B 1.491(13) . ?
C1B C2B 1.572(17) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.582(15) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.444(16) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O2B C5B 1.418(13) . ?
O2B C8B 1.447(13) . ?
C5B C6B 1.558(17) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.47(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.501(17) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
O3B C12B 1.445(13) . ?
O3B C9B 1.450(13) . ?
C9B C10B 1.565(16) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.472(18) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.531(17) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
O4B C13B 1.465(14) . ?
O4B C16B 1.476(12) . ?
C13B C14B 1.520(17) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.501(17) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.472(17) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
O5B C20B 1.433(14) . ?
O5B C17B 1.453(13) . ?
C17B C18B 1.516(18) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.509(19) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.543(17) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
O6B C21B 1.431(14) . ?
O6B C24B 1.470(12) . ?
C21B C22B 1.521(16) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.502(17) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.472(16) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
O7B C25B 1.424(14) . ?
O7B C28B 1.430(14) . ?
C25B C26B 1.589(17) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.45(2) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.529(18) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
O8B C32B 1.463(14) . ?
O8B C29B 1.463(14) . ?
C29B C30B 1.543(16) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.414(19) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.468(19) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
O9B C33B 1.444(15) . ?
O9B C36B 1.453(13) . ?
C33B C34B 1.47(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.53(2) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.531(16) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
O10B C37B 1.462(14) . ?
O10B C40B 1.475(13) . ?
C37B C38B 1.545(18) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.592(16) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.485(17) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
O1S C4S 1.368(13) . ?
O1S C1S 1.426(14) . ?
C1S C2S 1.495(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.487(15) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.510(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.401(13) . ?
O2S C5S 1.427(13) . ?
C5S C6S 1.508(13) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.499(16) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.495(14) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O3S C12S 1.398(13) . ?
O3S C9S 1.433(13) . ?
C9S C10S 1.503(13) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.523(14) . ?
C10S H10E 0.9900 . ?
C10S H10F 0.9900 . ?
C11S C12S 1.495(12) . ?
C11S H11E 0.9900 . ?
C11S H11F 0.9900 . ?
C12S H12E 0.9900 . ?
C12S H12F 0.9900 . ?
O4S C16S 1.394(12) . ?
O4S C13S 1.434(15) . ?
C13S C14S 1.477(15) . ?
C13S H13E 0.9900 . ?
C13S H13F 0.9900 . ?
C14S C15S 1.516(15) . ?
C14S H14E 0.9900 . ?
C14S H14F 0.9900 . ?
C15S C16S 1.513(14) . ?
C15S H15E 0.9900 . ?
C15S H15F 0.9900 . ?
C16S H16E 0.9900 . ?
C16S H16F 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
O1A Dy1A N1A 75.0(3) . . ?
O1A Dy1A O3A 138.1(2) . . ?
N1A Dy1A O3A 145.9(3) . . ?
O1A Dy1A O4A 151.0(2) . . ?
N1A Dy1A O4A 80.2(3) . . ?
O3A Dy1A O4A 69.4(2) . . ?
O1A Dy1A O2A 67.9(2) . . ?
N1A Dy1A O2A 134.2(3) . . ?
O3A Dy1A O2A 72.0(2) . . ?
O4A Dy1A O2A 141.0(2) . . ?
O1A Dy1A S1A 77.26(18) . . ?
N1A Dy1A S1A 36.4(2) . . ?
O3A Dy1A S1A 137.74(17) . . ?
O4A Dy1A S1A 73.87(18) . . ?
O2A Dy1A S1A 143.77(18) . . ?
O1A Dy1A I2A 83.44(17) . . ?
N1A Dy1A I2A 117.42(19) . . ?
O3A Dy1A I2A 81.22(16) . . ?
O4A Dy1A I2A 95.12(16) . . ?
O2A Dy1A I2A 84.45(16) . . ?
S1A Dy1A I2A 81.98(5) . . ?
O1A Dy1A I1A 102.69(17) . . ?
N1A Dy1A I1A 78.49(19) . . ?
O3A Dy1A I1A 84.58(16) . . ?
O4A Dy1A I1A 86.55(16) . . ?
O2A Dy1A I1A 84.34(16) . . ?
S1A Dy1A I1A 113.59(5) . . ?
I2A Dy1A I1A 164.07(3) . . ?
N2A Dy2A O5A 155.3(3) . . ?
N2A Dy2A O6A 134.8(2) . . ?
O5A Dy2A O6A 69.4(2) . . ?
N2A Dy2A S3A 76.8(2) . . ?
O5A Dy2A S3A 79.46(18) . . ?
O6A Dy2A S3A 139.83(18) . . ?
N2A Dy2A S4A 79.66(19) . . ?
O5A Dy2A S4A 78.59(17) . . ?
O6A Dy2A S4A 143.17(17) . . ?
S3A Dy2A S4A 43.53(7) . . ?
N2A Dy2A S1A 68.05(19) . . ?
O5A Dy2A S1A 136.52(17) . . ?
O6A Dy2A S1A 67.21(17) . . ?
S3A Dy2A S1A 139.62(7) . . ?
S4A Dy2A S1A 139.95(7) . . ?
N2A Dy2A I4A 100.51(19) . . ?
O5A Dy2A I4A 87.03(19) . . ?
O6A Dy2A I4A 80.56(17) . . ?
S3A Dy2A I4A 123.42(5) . . ?
S4A Dy2A I4A 80.03(5) . . ?
S1A Dy2A I4A 83.14(5) . . ?
N2A Dy2A I3A 88.87(19) . . ?
O5A Dy2A I3A 91.89(18) . . ?
O6A Dy2A I3A 80.03(17) . . ?
S3A Dy2A I3A 76.18(5) . . ?
S4A Dy2A I3A 119.70(6) . . ?
S1A Dy2A I3A 83.71(5) . . ?
I4A Dy2A I3A 159.63(2) . . ?
N2A Dy2A Dy3A 37.23(19) . . ?
O5A Dy2A Dy3A 118.41(17) . . ?
O6A Dy2A Dy3A 171.82(16) . . ?
S3A Dy2A Dy3A 44.95(5) . . ?
S4A Dy2A Dy3A 44.77(5) . . ?
S1A Dy2A Dy3A 105.06(5) . . ?
I4A Dy2A Dy3A 101.601(18) . . ?
I3A Dy2A Dy3A 96.80(2) . . ?
N2A Dy3A O8A 141.6(3) . . ?
N2A Dy3A O10A 79.1(3) . . ?
O8A Dy3A O10A 138.3(2) . . ?
N2A Dy3A O9A 146.7(3) . . ?
O8A Dy3A O9A 70.2(2) . . ?
O10A Dy3A O9A 72.8(2) . . ?
N2A Dy3A O7A 74.5(3) . . ?
O8A Dy3A O7A 68.7(2) . . ?
O10A Dy3A O7A 141.7(2) . . ?
O9A Dy3A O7A 138.6(2) . . ?
N2A Dy3A S4A 80.78(19) . . ?
O8A Dy3A S4A 84.45(18) . . ?
O10A Dy3A S4A 119.03(17) . . ?
O9A Dy3A S4A 97.42(17) . . ?
O7A Dy3A S4A 83.67(19) . . ?
N2A Dy3A S3A 77.2(2) . . ?
O8A Dy3A S3A 114.54(18) . . ?
O10A Dy3A S3A 75.47(17) . . ?
O9A Dy3A S3A 78.80(18) . . ?
O7A Dy3A S3A 123.57(19) . . ?
S4A Dy3A S3A 44.01(7) . . ?
N2A Dy3A I5A 98.43(19) . . ?
O8A Dy3A I5A 87.00(17) . . ?
O10A Dy3A I5A 75.44(16) . . ?
O9A Dy3A I5A 91.52(17) . . ?
O7A Dy3A I5A 81.45(18) . . ?
S4A Dy3A I5A 164.74(6) . . ?
S3A Dy3A I5A 150.88(6) . . ?
N2A Dy3A Dy2A 37.41(19) . . ?
O8A Dy3A Dy2A 126.91(17) . . ?
O10A Dy3A Dy2A 89.79(17) . . ?
O9A Dy3A Dy2A 123.96(17) . . ?
O7A Dy3A Dy2A 85.88(18) . . ?
S4A Dy3A Dy2A 45.75(5) . . ?
S3A Dy3A Dy2A 45.16(5) . . ?
I5A Dy3A Dy2A 135.79(2) . . ?
N1A S1A Dy1A 58.8(3) . . ?
N1A S1A Dy2A 107.7(3) . . ?
Dy1A S1A Dy2A 166.44(9) . . ?
N2A S2A N1A 114.6(5) . . ?
S2A N1A S1A 119.6(5) . . ?
S2A N1A Dy1A 155.1(5) . . ?
S1A N1A Dy1A 84.7(3) . . ?
S2A N2A Dy3A 124.6(4) . . ?
S2A N2A Dy2A 129.9(5) . . ?
Dy3A N2A Dy2A 105.4(3) . . ?
S4A S3A Dy3A 67.77(9) . . ?
S4A S3A Dy2A 68.97(10) . . ?
Dy3A S3A Dy2A 89.89(7) . . ?
S3A S4A Dy3A 68.22(9) . . ?
S3A S4A Dy2A 67.50(10) . . ?
Dy3A S4A Dy2A 89.48(7) . . ?
C4A O1A C1A 107.8(8) . . ?
C4A O1A Dy1A 133.7(6) . . ?
C1A O1A Dy1A 115.5(6) . . ?
O1A C1A C2A 103.8(9) . . ?
O1A C1A H1AA 111.0 . . ?
C2A C1A H1AA 111.0 . . ?
O1A C1A H1AB 111.0 . . ?
C2A C1A H1AB 111.0 . . ?
H1AA C1A H1AB 109.0 . . ?
C3A C2A C1A 99.5(9) . . ?
C3A C2A H2AA 111.9 . . ?
C1A C2A H2AA 111.9 . . ?
C3A C2A H2AB 111.9 . . ?
C1A C2A H2AB 111.9 . . ?
H2AA C2A H2AB 109.6 . . ?
C4A C3A C2A 104.8(9) . . ?
C4A C3A H3AA 110.8 . . ?
C2A C3A H3AA 110.8 . . ?
C4A C3A H3AB 110.8 . . ?
C2A C3A H3AB 110.8 . . ?
H3AA C3A H3AB 108.9 . . ?
O1A C4A C3A 106.7(8) . . ?
O1A C4A H4AA 110.4 . . ?
C3A C4A H4AA 110.4 . . ?
O1A C4A H4AB 110.4 . . ?
C3A C4A H4AB 110.4 . . ?
H4AA C4A H4AB 108.6 . . ?
C5A O2A C8A 107.9(8) . . ?
C5A O2A Dy1A 125.7(6) . . ?
C8A O2A Dy1A 126.3(6) . . ?
O2A C5A C6A 107.2(9) . . ?
O2A C5A H5AA 110.3 . . ?
C6A C5A H5AA 110.3 . . ?
O2A C5A H5AB 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
H5AA C5A H5AB 108.5 . . ?
C5A C6A C7A 97.9(10) . . ?
C5A C6A H6AA 112.2 . . ?
C7A C6A H6AA 112.2 . . ?
C5A C6A H6AB 112.2 . . ?
C7A C6A H6AB 112.2 . . ?
H6AA C6A H6AB 109.8 . . ?
C8A C7A C6A 106.5(10) . . ?
C8A C7A H7AA 110.4 . . ?
C6A C7A H7AA 110.4 . . ?
C8A C7A H7AB 110.4 . . ?
C6A C7A H7AB 110.4 . . ?
H7AA C7A H7AB 108.6 . . ?
C7A C8A O2A 105.5(9) . . ?
C7A C8A H8AA 110.7 . . ?
O2A C8A H8AA 110.7 . . ?
C7A C8A H8AB 110.7 . . ?
O2A C8A H8AB 110.7 . . ?
H8AA C8A H8AB 108.8 . . ?
C9A O3A C12A 104.4(8) . . ?
C9A O3A Dy1A 125.5(6) . . ?
C12A O3A Dy1A 130.1(6) . . ?
O3A C9A C10A 103.2(9) . . ?
O3A C9A H9AA 111.1 . . ?
C10A C9A H9AA 111.1 . . ?
O3A C9A H9AB 111.1 . . ?
C10A C9A H9AB 111.1 . . ?
H9AA C9A H9AB 109.1 . . ?
C9A C10A C11A 99.5(10) . . ?
C9A C10A H10A 111.9 . . ?
C11A C10A H10A 111.9 . . ?
C9A C10A H10B 111.9 . . ?
C11A C10A H10B 111.9 . . ?
H10A C10A H10B 109.6 . . ?
C12A C11A C10A 103.0(10) . . ?
C12A C11A H11A 111.2 . . ?
C10A C11A H11A 111.2 . . ?
C12A C11A H11B 111.2 . . ?
C10A C11A H11B 111.2 . . ?
H11A C11A H11B 109.1 . . ?
C11A C12A O3A 112.4(10) . . ?
C11A C12A H12A 109.1 . . ?
O3A C12A H12A 109.1 . . ?
C11A C12A H12B 109.1 . . ?
O3A C12A H12B 109.1 . . ?
H12A C12A H12B 107.9 . . ?
C13A O4A C16A 106.5(8) . . ?
C13A O4A Dy1A 120.0(6) . . ?
C16A O4A Dy1A 126.4(6) . . ?
O4A C13A C14A 106.2(9) . . ?
O4A C13A H13A 110.5 . . ?
C14A C13A H13A 110.5 . . ?
O4A C13A H13B 110.5 . . ?
C14A C13A H13B 110.5 . . ?
H13A C13A H13B 108.7 . . ?
C15A C14A C13A 107.6(11) . . ?
C15A C14A H14A 110.2 . . ?
C13A C14A H14A 110.2 . . ?
C15A C14A H14B 110.2 . . ?
C13A C14A H14B 110.2 . . ?
H14A C14A H14B 108.5 . . ?
C14A C15A C16A 101.9(10) . . ?
C14A C15A H15A 111.4 . . ?
C16A C15A H15A 111.4 . . ?
C14A C15A H15B 111.4 . . ?
C16A C15A H15B 111.4 . . ?
H15A C15A H15B 109.3 . . ?
O4A C16A C15A 106.8(9) . . ?
O4A C16A H16A 110.4 . . ?
C15A C16A H16A 110.4 . . ?
O4A C16A H16B 110.4 . . ?
C15A C16A H16B 110.4 . . ?
H16A C16A H16B 108.6 . . ?
C20A O5A C17A 105.6(8) . . ?
C20A O5A Dy2A 129.0(7) . . ?
C17A O5A Dy2A 121.4(6) . . ?
C18A C17A O5A 103.6(10) . . ?
C18A C17A H17A 111.0 . . ?
O5A C17A H17A 111.0 . . ?
C18A C17A H17B 111.0 . . ?
O5A C17A H17B 111.0 . . ?
H17A C17A H17B 109.0 . . ?
C17A C18A C19A 107.3(12) . . ?
C17A C18A H18A 110.2 . . ?
C19A C18A H18A 110.2 . . ?
C17A C18A H18B 110.2 . . ?
C19A C18A H18B 110.2 . . ?
H18A C18A H18B 108.5 . . ?
C20A C19A C18A 102.8(10) . . ?
C20A C19A H19A 111.2 . . ?
C18A C19A H19A 111.2 . . ?
C20A C19A H19B 111.2 . . ?
C18A C19A H19B 111.2 . . ?
H19A C19A H19B 109.1 . . ?
O5A C20A C19A 106.3(10) . . ?
O5A C20A H20A 110.5 . . ?
C19A C20A H20A 110.5 . . ?
O5A C20A H20B 110.5 . . ?
C19A C20A H20B 110.5 . . ?
H20A C20A H20B 108.7 . . ?
C21A O6A C24A 104.0(8) . . ?
C21A O6A Dy2A 131.8(6) . . ?
C24A O6A Dy2A 124.1(6) . . ?
O6A C21A C22A 105.7(9) . . ?
O6A C21A H21A 110.6 . . ?
C22A C21A H21A 110.6 . . ?
O6A C21A H21B 110.6 . . ?
C22A C21A H21B 110.6 . . ?
H21A C21A H21B 108.7 . . ?
C21A C22A C23A 103.0(10) . . ?
C21A C22A H22A 111.2 . . ?
C23A C22A H22A 111.2 . . ?
C21A C22A H22B 111.2 . . ?
C23A C22A H22B 111.2 . . ?
H22A C22A H22B 109.1 . . ?
C24A C23A C22A 103.2(9) . . ?
C24A C23A H23A 111.1 . . ?
C22A C23A H23A 111.1 . . ?
C24A C23A H23B 111.1 . . ?
C22A C23A H23B 111.1 . . ?
H23A C23A H23B 109.1 . . ?
O6A C24A C23A 107.3(9) . . ?
O6A C24A H24A 110.2 . . ?
C23A C24A H24A 110.2 . . ?
O6A C24A H24B 110.2 . . ?
C23A C24A H24B 110.2 . . ?
H24A C24A H24B 108.5 . . ?
C28A O7A C25A 111.3(9) . . ?
C28A O7A Dy3A 120.3(7) . . ?
C25A O7A Dy3A 128.4(6) . . ?
O7A C25A C26A 104.9(9) . . ?
O7A C25A H25A 110.8 . . ?
C26A C25A H25A 110.8 . . ?
O7A C25A H25B 110.8 . . ?
C26A C25A H25B 110.8 . . ?
H25A C25A H25B 108.8 . . ?
C25A C26A C27A 106.2(11) . . ?
C25A C26A H26A 110.5 . . ?
C27A C26A H26A 110.5 . . ?
C25A C26A H26B 110.5 . . ?
C27A C26A H26B 110.5 . . ?
H26A C26A H26B 108.7 . . ?
C26A C27A C28A 100.0(10) . . ?
C26A C27A H27A 111.8 . . ?
C28A C27A H27A 111.8 . . ?
C26A C27A H27B 111.8 . . ?
C28A C27A H27B 111.8 . . ?
H27A C27A H27B 109.5 . . ?
O7A C28A C27A 105.0(9) . . ?
O7A C28A H28A 110.7 . . ?
C27A C28A H28A 110.7 . . ?
O7A C28A H28B 110.7 . . ?
C27A C28A H28B 110.7 . . ?
H28A C28A H28B 108.8 . . ?
C32A O8A C29A 110.5(9) . . ?
C32A O8A Dy3A 124.8(6) . . ?
C29A O8A Dy3A 124.4(7) . . ?
O8A C29A C30A 104.4(9) . . ?
O8A C29A H29A 110.9 . . ?
C30A C29A H29A 110.9 . . ?
O8A C29A H29B 110.9 . . ?
C30A C29A H29B 110.9 . . ?
H29A C29A H29B 108.9 . . ?
C29A C30A C31A 103.1(10) . . ?
C29A C30A H30A 111.1 . . ?
C31A C30A H30A 111.1 . . ?
C29A C30A H30B 111.1 . . ?
C31A C30A H30B 111.1 . . ?
H30A C30A H30B 109.1 . . ?
C32A C31A C30A 101.3(10) . . ?
C32A C31A H31A 111.5 . . ?
C30A C31A H31A 111.5 . . ?
C32A C31A H31B 111.5 . . ?
C30A C31A H31B 111.5 . . ?
H31A C31A H31B 109.3 . . ?
O8A C32A C31A 106.7(10) . . ?
O8A C32A H32A 110.4 . . ?
C31A C32A H32A 110.4 . . ?
O8A C32A H32B 110.4 . . ?
C31A C32A H32B 110.4 . . ?
H32A C32A H32B 108.6 . . ?
C33A O9A C36A 108.6(8) . . ?
C33A O9A Dy3A 120.4(7) . . ?
C36A O9A Dy3A 129.9(6) . . ?
O9A C33A C34A 106.5(10) . . ?
O9A C33A H33A 110.4 . . ?
C34A C33A H33A 110.4 . . ?
O9A C33A H33B 110.4 . . ?
C34A C33A H33B 110.4 . . ?
H33A C33A H33B 108.6 . . ?
C33A C34A C35A 102.2(10) . . ?
C33A C34A H34A 111.3 . . ?
C35A C34A H34A 111.3 . . ?
C33A C34A H34B 111.3 . . ?
C35A C34A H34B 111.3 . . ?
H34A C34A H34B 109.2 . . ?
C36A C35A C34A 101.4(10) . . ?
C36A C35A H35A 111.5 . . ?
C34A C35A H35A 111.5 . . ?
C36A C35A H35B 111.5 . . ?
C34A C35A H35B 111.5 . . ?
H35A C35A H35B 109.3 . . ?
O9A C36A C35A 107.0(9) . . ?
O9A C36A H36A 110.3 . . ?
C35A C36A H36A 110.3 . . ?
O9A C36A H36B 110.3 . . ?
C35A C36A H36B 110.3 . . ?
H36A C36A H36B 108.6 . . ?
C40A O10A C37A 105.2(9) . . ?
C40A O10A Dy3A 124.5(7) . . ?
C37A O10A Dy3A 130.2(7) . . ?
O10A C37A C38A 106.2(10) . . ?
O10A C37A H37A 110.5 . . ?
C38A C37A H37A 110.5 . . ?
O10A C37A H37B 110.5 . . ?
C38A C37A H37B 110.5 . . ?
H37A C37A H37B 108.7 . . ?
C39A C38A C37A 103.4(10) . . ?
C39A C38A H38A 111.1 . . ?
C37A C38A H38A 111.1 . . ?
C39A C38A H38B 111.1 . . ?
C37A C38A H38B 111.1 . . ?
H38A C38A H38B 109.1 . . ?
C38A C39A C40A 105.4(9) . . ?
C38A C39A H39A 110.7 . . ?
C40A C39A H39A 110.7 . . ?
C38A C39A H39B 110.7 . . ?
C40A C39A H39B 110.7 . . ?
H39A C39A H39B 108.8 . . ?
O10A C40A C39A 104.9(9) . . ?
O10A C40A H40A 110.8 . . ?
C39A C40A H40A 110.8 . . ?
O10A C40A H40B 110.8 . . ?
C39A C40A H40B 110.8 . . ?
H40A C40A H40B 108.9 . . ?
O1B Dy1B N1B 75.7(3) . . ?
O1B Dy1B O4B 151.0(2) . . ?
N1B Dy1B O4B 77.8(3) . . ?
O1B Dy1B O3B 137.5(2) . . ?
N1B Dy1B O3B 146.1(3) . . ?
O4B Dy1B O3B 70.8(2) . . ?
O1B Dy1B O2B 67.9(2) . . ?
N1B Dy1B O2B 135.0(3) . . ?
O4B Dy1B O2B 141.0(2) . . ?
O3B Dy1B O2B 71.5(2) . . ?
O1B Dy1B S1B 78.03(18) . . ?
N1B Dy1B S1B 35.2(2) . . ?
O4B Dy1B S1B 73.58(18) . . ?
O3B Dy1B S1B 137.70(18) . . ?
O2B Dy1B S1B 144.79(18) . . ?
O1B Dy1B I1B 84.30(17) . . ?
N1B Dy1B I1B 116.38(19) . . ?
O4B Dy1B I1B 97.28(16) . . ?
O3B Dy1B I1B 80.71(16) . . ?
O2B Dy1B I1B 85.88(16) . . ?
S1B Dy1B I1B 81.96(5) . . ?
O1B Dy1B I2B 101.72(17) . . ?
N1B Dy1B I2B 79.96(19) . . ?
O4B Dy1B I2B 84.85(17) . . ?
O3B Dy1B I2B 84.73(17) . . ?
O2B Dy1B I2B 82.42(16) . . ?
S1B Dy1B I2B 114.08(5) . . ?
I1B Dy1B I2B 163.63(3) . . ?
N2B Dy2B O6B 153.7(3) . . ?
N2B Dy2B O5B 137.3(3) . . ?
O6B Dy2B O5B 68.6(2) . . ?
N2B Dy2B S4B 77.28(19) . . ?
O6B Dy2B S4B 77.38(18) . . ?
O5B Dy2B S4B 137.78(19) . . ?
N2B Dy2B S3B 78.85(19) . . ?
O6B Dy2B S3B 77.76(17) . . ?
O5B Dy2B S3B 141.74(18) . . ?
S4B Dy2B S3B 42.96(7) . . ?
N2B Dy2B S1B 67.98(19) . . ?
O6B Dy2B S1B 138.32(18) . . ?
O5B Dy2B S1B 69.85(19) . . ?
S4B Dy2B S1B 140.43(7) . . ?
S3B Dy2B S1B 138.97(7) . . ?
N2B Dy2B I4B 99.5(2) . . ?
O6B Dy2B I4B 88.48(17) . . ?
O5B Dy2B I4B 80.82(18) . . ?
S4B Dy2B I4B 123.37(5) . . ?
S3B Dy2B I4B 80.59(5) . . ?
S1B Dy2B I4B 81.76(5) . . ?
N2B Dy2B I3B 89.78(19) . . ?
O6B Dy2B I3B 91.71(17) . . ?
O5B Dy2B I3B 79.24(18) . . ?
S4B Dy2B I3B 77.49(5) . . ?
S3B Dy2B I3B 120.45(6) . . ?
S1B Dy2B I3B 83.87(5) . . ?
I4B Dy2B I3B 158.49(2) . . ?
N2B Dy2B Dy3B 36.97(18) . . ?
O6B Dy2B Dy3B 116.91(17) . . ?
O5B Dy2B Dy3B 173.81(17) . . ?
S4B Dy2B Dy3B 45.11(5) . . ?
S3B Dy2B Dy3B 44.44(5) . . ?
S1B Dy2B Dy3B 104.76(5) . . ?
I4B Dy2B Dy3B 101.697(19) . . ?
I3B Dy2B Dy3B 97.379(19) . . ?
N2B Dy3B O7B 80.9(3) . . ?
N2B Dy3B O9B 141.0(2) . . ?
O7B Dy3B O9B 136.9(2) . . ?
N2B Dy3B O8B 147.3(3) . . ?
O7B Dy3B O8B 72.7(3) . . ?
O9B Dy3B O8B 70.0(2) . . ?
N2B Dy3B O10B 74.0(3) . . ?
O7B Dy3B O10B 141.0(2) . . ?
O9B Dy3B O10B 68.8(2) . . ?
O8B Dy3B O10B 138.5(2) . . ?
N2B Dy3B S3B 80.03(19) . . ?
O7B Dy3B S3B 120.57(19) . . ?
O9B Dy3B S3B 84.84(18) . . ?
O8B Dy3B S3B 96.84(18) . . ?
O10B Dy3B S3B 84.14(17) . . ?
N2B Dy3B S4B 77.2(2) . . ?
O7B Dy3B S4B 77.51(19) . . ?
O9B Dy3B S4B 114.38(17) . . ?
O8B Dy3B S4B 78.47(18) . . ?
O10B Dy3B S4B 123.62(17) . . ?
S3B Dy3B S4B 43.45(7) . . ?
N2B Dy3B I5B 99.16(19) . . ?
O7B Dy3B I5B 74.01(18) . . ?
O9B Dy3B I5B 86.47(17) . . ?
O8B Dy3B I5B 91.94(17) . . ?
O10B Dy3B I5B 81.01(16) . . ?
S3B Dy3B I5B 164.72(6) . . ?
S4B Dy3B I5B 151.51(5) . . ?
N2B Dy3B Dy2B 36.91(19) . . ?
O7B Dy3B Dy2B 91.34(19) . . ?
O9B Dy3B Dy2B 127.26(17) . . ?
O8B Dy3B Dy2B 123.55(17) . . ?
O10B Dy3B Dy2B 86.24(16) . . ?
S3B Dy3B Dy2B 45.72(5) . . ?
S4B Dy3B Dy2B 45.08(5) . . ?
I5B Dy3B Dy2B 135.99(2) . . ?
N1B S1B Dy1B 57.9(3) . . ?
N1B S1B Dy2B 108.5(3) . . ?
Dy1B S1B Dy2B 166.37(9) . . ?
N2B S2B N1B 113.5(4) . . ?
S2B N1B S1B 119.8(5) . . ?
S2B N1B Dy1B 153.3(5) . . ?
S1B N1B Dy1B 86.9(3) . . ?
S2B N2B Dy2B 130.1(4) . . ?
S2B N2B Dy3B 123.7(4) . . ?
Dy2B N2B Dy3B 106.1(3) . . ?
S4B S3B Dy3B 69.12(9) . . ?
S4B S3B Dy2B 67.72(9) . . ?
Dy3B S3B Dy2B 89.84(7) . . ?
S3B S4B Dy2B 69.32(10) . . ?
S3B S4B Dy3B 67.43(9) . . ?
Dy2B S4B Dy3B 89.81(7) . . ?
C4B O1B C1B 109.2(8) . . ?
C4B O1B Dy1B 118.0(6) . . ?
C1B O1B Dy1B 127.3(6) . . ?
O1B C1B C2B 103.0(9) . . ?
O1B C1B H1BA 111.2 . . ?
C2B C1B H1BA 111.2 . . ?
O1B C1B H1BB 111.2 . . ?
C2B C1B H1BB 111.2 . . ?
H1BA C1B H1BB 109.1 . . ?
C1B C2B C3B 100.9(9) . . ?
C1B C2B H2BA 111.6 . . ?
C3B C2B H2BA 111.6 . . ?
C1B C2B H2BB 111.6 . . ?
C3B C2B H2BB 111.6 . . ?
H2BA C2B H2BB 109.4 . . ?
C4B C3B C2B 100.7(9) . . ?
C4B C3B H3BA 111.6 . . ?
C2B C3B H3BA 111.6 . . ?
C4B C3B H3BB 111.6 . . ?
C2B C3B H3BB 111.6 . . ?
H3BA C3B H3BB 109.4 . . ?
O1B C4B C3B 108.7(8) . . ?
O1B C4B H4BA 110.0 . . ?
C3B C4B H4BA 110.0 . . ?
O1B C4B H4BB 110.0 . . ?
C3B C4B H4BB 110.0 . . ?
H4BA C4B H4BB 108.3 . . ?
C5B O2B C8B 109.5(8) . . ?
C5B O2B Dy1B 123.3(6) . . ?
C8B O2B Dy1B 127.0(6) . . ?
O2B C5B C6B 105.6(9) . . ?
O2B C5B H5BA 110.6 . . ?
C6B C5B H5BA 110.6 . . ?
O2B C5B H5BB 110.6 . . ?
C6B C5B H5BB 110.6 . . ?
H5BA C5B H5BB 108.8 . . ?
C7B C6B C5B 99.5(10) . . ?
C7B C6B H6BA 111.9 . . ?
C5B C6B H6BA 111.9 . . ?
C7B C6B H6BB 111.9 . . ?
C5B C6B H6BB 111.9 . . ?
H6BA C6B H6BB 109.6 . . ?
C6B C7B C8B 104.2(11) . . ?
C6B C7B H7BA 110.9 . . ?
C8B C7B H7BA 110.9 . . ?
C6B C7B H7BB 110.9 . . ?
C8B C7B H7BB 110.9 . . ?
H7BA C7B H7BB 108.9 . . ?
O2B C8B C7B 104.1(9) . . ?
O2B C8B H8BA 110.9 . . ?
C7B C8B H8BA 110.9 . . ?
O2B C8B H8BB 110.9 . . ?
C7B C8B H8BB 110.9 . . ?
H8BA C8B H8BB 109.0 . . ?
C12B O3B C9B 110.6(8) . . ?
C12B O3B Dy1B 123.4(6) . . ?
C9B O3B Dy1B 125.8(6) . . ?
O3B C9B C10B 102.9(9) . . ?
O3B C9B H9BA 111.2 . . ?
C10B C9B H9BA 111.2 . . ?
O3B C9B H9BB 111.2 . . ?
C10B C9B H9BB 111.2 . . ?
H9BA C9B H9BB 109.1 . . ?
C11B C10B C9B 108.1(10) . . ?
C11B C10B H10C 110.1 . . ?
C9B C10B H10C 110.1 . . ?
C11B C10B H10D 110.1 . . ?
C9B C10B H10D 110.1 . . ?
H10C C10B H10D 108.4 . . ?
C10B C11B C12B 103.6(10) . . ?
C10B C11B H11C 111.0 . . ?
C12B C11B H11C 111.0 . . ?
C10B C11B H11D 111.0 . . ?
C12B C11B H11D 111.0 . . ?
H11C C11B H11D 109.0 . . ?
O3B C12B C11B 103.9(9) . . ?
O3B C12B H12C 111.0 . . ?
C11B C12B H12C 111.0 . . ?
O3B C12B H12D 111.0 . . ?
C11B C12B H12D 111.0 . . ?
H12C C12B H12D 109.0 . . ?
C13B O4B C16B 106.7(8) . . ?
C13B O4B Dy1B 118.4(6) . . ?
C16B O4B Dy1B 128.0(6) . . ?
O4B C13B C14B 104.8(9) . . ?
O4B C13B H13C 110.8 . . ?
C14B C13B H13C 110.8 . . ?
O4B C13B H13D 110.8 . . ?
C14B C13B H13D 110.8 . . ?
H13C C13B H13D 108.9 . . ?
C15B C14B C13B 104.1(10) . . ?
C15B C14B H14C 110.9 . . ?
C13B C14B H14C 110.9 . . ?
C15B C14B H14D 110.9 . . ?
C13B C14B H14D 110.9 . . ?
H14C C14B H14D 109.0 . . ?
C16B C15B C14B 109.2(10) . . ?
C16B C15B H15C 109.8 . . ?
C14B C15B H15C 109.8 . . ?
C16B C15B H15D 109.8 . . ?
C14B C15B H15D 109.8 . . ?
H15C C15B H15D 108.3 . . ?
C15B C16B O4B 104.3(9) . . ?
C15B C16B H16C 110.9 . . ?
O4B C16B H16C 110.9 . . ?
C15B C16B H16D 110.9 . . ?
O4B C16B H16D 110.9 . . ?
H16C C16B H16D 108.9 . . ?
C20B O5B C17B 107.3(8) . . ?
C20B O5B Dy2B 123.0(6) . . ?
C17B O5B Dy2B 129.7(6) . . ?
O5B C17B C18B 108.4(10) . . ?
O5B C17B H17C 110.0 . . ?
C18B C17B H17C 110.0 . . ?
O5B C17B H17D 110.0 . . ?
C18B C17B H17D 110.0 . . ?
H17C C17B H17D 108.4 . . ?
C19B C18B C17B 103.4(10) . . ?
C19B C18B H18C 111.1 . . ?
C17B C18B H18C 111.1 . . ?
C19B C18B H18D 111.1 . . ?
C17B C18B H18D 111.1 . . ?
H18C C18B H18D 109.0 . . ?
C18B C19B C20B 103.2(10) . . ?
C18B C19B H19C 111.1 . . ?
C20B C19B H19C 111.1 . . ?
C18B C19B H19D 111.1 . . ?
C20B C19B H19D 111.1 . . ?
H19C C19B H19D 109.1 . . ?
O5B C20B C19B 103.3(9) . . ?
O5B C20B H20C 111.1 . . ?
C19B C20B H20C 111.1 . . ?
O5B C20B H20D 111.1 . . ?
C19B C20B H20D 111.1 . . ?
H20C C20B H20D 109.1 . . ?
C21B O6B C24B 107.0(7) . . ?
C21B O6B Dy2B 123.2(6) . . ?
C24B O6B Dy2B 128.0(6) . . ?
O6B C21B C22B 105.4(9) . . ?
O6B C21B H21C 110.7 . . ?
C22B C21B H21C 110.7 . . ?
O6B C21B H21D 110.7 . . ?
C22B C21B H21D 110.7 . . ?
H21C C21B H21D 108.8 . . ?
C23B C22B C21B 104.3(10) . . ?
C23B C22B H22C 110.9 . . ?
C21B C22B H22C 110.9 . . ?
C23B C22B H22D 110.9 . . ?
C21B C22B H22D 110.9 . . ?
H22C C22B H22D 108.9 . . ?
C24B C23B C22B 107.9(10) . . ?
C24B C23B H23C 110.1 . . ?
C22B C23B H23C 110.1 . . ?
C24B C23B H23D 110.1 . . ?
C22B C23B H23D 110.1 . . ?
H23C C23B H23D 108.4 . . ?
O6B C24B C23B 103.9(9) . . ?
O6B C24B H24C 111.0 . . ?
C23B C24B H24C 111.0 . . ?
O6B C24B H24D 111.0 . . ?
C23B C24B H24D 111.0 . . ?
H24C C24B H24D 109.0 . . ?
C25B O7B C28B 104.3(8) . . ?
C25B O7B Dy3B 127.5(6) . . ?
C28B O7B Dy3B 125.7(7) . . ?
O7B C25B C26B 99.6(9) . . ?
O7B C25B H25C 111.9 . . ?
C26B C25B H25C 111.9 . . ?
O7B C25B H25D 111.9 . . ?
C26B C25B H25D 111.9 . . ?
H25C C25B H25D 109.6 . . ?
C27B C26B C25B 105.2(10) . . ?
C27B C26B H26C 110.7 . . ?
C25B C26B H26C 110.7 . . ?
C27B C26B H26D 110.7 . . ?
C25B C26B H26D 110.7 . . ?
H26C C26B H26D 108.8 . . ?
C26B C27B C28B 104.2(10) . . ?
C26B C27B H27C 110.9 . . ?
C28B C27B H27C 110.9 . . ?
C26B C27B H27D 110.9 . . ?
C28B C27B H27D 110.9 . . ?
H27C C27B H27D 108.9 . . ?
O7B C28B C27B 104.8(10) . . ?
O7B C28B H28C 110.8 . . ?
C27B C28B H28C 110.8 . . ?
O7B C28B H28D 110.8 . . ?
C27B C28B H28D 110.8 . . ?
H28C C28B H28D 108.9 . . ?
C32B O8B C29B 107.8(8) . . ?
C32B O8B Dy3B 121.4(7) . . ?
C29B O8B Dy3B 128.8(6) . . ?
O8B C29B C30B 104.5(10) . . ?
O8B C29B H29C 110.9 . . ?
C30B C29B H29C 110.9 . . ?
O8B C29B H29D 110.9 . . ?
C30B C29B H29D 110.9 . . ?
H29C C29B H29D 108.9 . . ?
C31B C30B C29B 103.5(11) . . ?
C31B C30B H30C 111.1 . . ?
C29B C30B H30C 111.1 . . ?
C31B C30B H30D 111.1 . . ?
C29B C30B H30D 111.1 . . ?
H30C C30B H30D 109.0 . . ?
C30B C31B C32B 106.5(11) . . ?
C30B C31B H31C 110.4 . . ?
C32B C31B H31C 110.4 . . ?
C30B C31B H31D 110.4 . . ?
C32B C31B H31D 110.4 . . ?
H31C C31B H31D 108.6 . . ?
O8B C32B C31B 105.5(10) . . ?
O8B C32B H32C 110.6 . . ?
C31B C32B H32C 110.6 . . ?
O8B C32B H32D 110.6 . . ?
C31B C32B H32D 110.6 . . ?
H32C C32B H32D 108.8 . . ?
C33B O9B C36B 109.4(9) . . ?
C33B O9B Dy3B 124.7(7) . . ?
C36B O9B Dy3B 125.4(6) . . ?
O9B C33B C34B 106.8(12) . . ?
O9B C33B H33C 110.4 . . ?
C34B C33B H33C 110.4 . . ?
O9B C33B H33D 110.4 . . ?
C34B C33B H33D 110.4 . . ?
H33C C33B H33D 108.6 . . ?
C33B C34B C35B 100.9(11) . . ?
C33B C34B H34C 111.6 . . ?
C35B C34B H34C 111.6 . . ?
C33B C34B H34D 111.6 . . ?
C35B C34B H34D 111.6 . . ?
H34C C34B H34D 109.4 . . ?
C36B C35B C34B 101.6(10) . . ?
C36B C35B H35C 111.4 . . ?
C34B C35B H35C 111.4 . . ?
C36B C35B H35D 111.4 . . ?
C34B C35B H35D 111.4 . . ?
H35C C35B H35D 109.3 . . ?
O9B C36B C35B 103.5(9) . . ?
O9B C36B H36C 111.1 . . ?
C35B C36B H36C 111.1 . . ?
O9B C36B H36D 111.1 . . ?
C35B C36B H36D 111.1 . . ?
H36C C36B H36D 109.0 . . ?
C37B O10B C40B 110.9(9) . . ?
C37B O10B Dy3B 128.4(6) . . ?
C40B O10B Dy3B 120.6(6) . . ?
O10B C37B C38B 104.4(10) . . ?
O10B C37B H37C 110.9 . . ?
C38B C37B H37C 110.9 . . ?
O10B C37B H37D 110.9 . . ?
C38B C37B H37D 110.9 . . ?
H37C C37B H37D 108.9 . . ?
C37B C38B C39B 103.5(10) . . ?
C37B C38B H38C 111.1 . . ?
C39B C38B H38C 111.1 . . ?
C37B C38B H38D 111.1 . . ?
C39B C38B H38D 111.1 . . ?
H38C C38B H38D 109.0 . . ?
C40B C39B C38B 101.7(9) . . ?
C40B C39B H39C 111.4 . . ?
C38B C39B H39C 111.4 . . ?
C40B C39B H39D 111.4 . . ?
C38B C39B H39D 111.4 . . ?
H39C C39B H39D 109.3 . . ?
O10B C40B C39B 107.4(9) . . ?
O10B C40B H40C 110.2 . . ?
C39B C40B H40C 110.2 . . ?
O10B C40B H40D 110.2 . . ?
C39B C40B H40D 110.2 . . ?
H40C C40B H40D 108.5 . . ?
C4S O1S C1S 106.5(9) . . ?
O1S C1S C2S 107.6(10) . . ?
O1S C1S H1SA 110.2 . . ?
C2S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?
C3S C2S C1S 103.4(11) . . ?
C3S C2S H2SA 111.1 . . ?
C1S C2S H2SA 111.1 . . ?
C3S C2S H2SB 111.1 . . ?
C1S C2S H2SB 111.1 . . ?
H2SA C2S H2SB 109.0 . . ?
C2S C3S C4S 105.1(10) . . ?
C2S C3S H3SA 110.7 . . ?
C4S C3S H3SA 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
O1S C4S C3S 108.9(10) . . ?
O1S C4S H4SA 109.9 . . ?
C3S C4S H4SA 109.9 . . ?
O1S C4S H4SB 109.9 . . ?
C3S C4S H4SB 109.9 . . ?
H4SA C4S H4SB 108.3 . . ?
C8S O2S C5S 107.2(9) . . ?
O2S C5S C6S 110.1(10) . . ?
O2S C5S H5SA 109.6 . . ?
C6S C5S H5SA 109.6 . . ?
O2S C5S H5SB 109.6 . . ?
C6S C5S H5SB 109.6 . . ?
H5SA C5S H5SB 108.2 . . ?
C7S C6S C5S 101.1(10) . . ?
C7S C6S H6SA 111.6 . . ?
C5S C6S H6SA 111.6 . . ?
C7S C6S H6SB 111.6 . . ?
C5S C6S H6SB 111.6 . . ?
H6SA C6S H6SB 109.4 . . ?
C8S C7S C6S 104.4(10) . . ?
C8S C7S H7SA 110.9 . . ?
C6S C7S H7SA 110.9 . . ?
C8S C7S H7SB 110.9 . . ?
C6S C7S H7SB 110.9 . . ?
H7SA C7S H7SB 108.9 . . ?
O2S C8S C7S 106.2(10) . . ?
O2S C8S H8SA 110.5 . . ?
C7S C8S H8SA 110.5 . . ?
O2S C8S H8SB 110.5 . . ?
C7S C8S H8SB 110.5 . . ?
H8SA C8S H8SB 108.7 . . ?
C12S O3S C9S 108.5(9) . . ?
O3S C9S C10S 104.0(9) . . ?
O3S C9S H9SA 111.0 . . ?
C10S C9S H9SA 111.0 . . ?
O3S C9S H9SB 111.0 . . ?
C10S C9S H9SB 111.0 . . ?
H9SA C9S H9SB 109.0 . . ?
C9S C10S C11S 105.9(9) . . ?
C9S C10S H10E 110.6 . . ?
C11S C10S H10E 110.6 . . ?
C9S C10S H10F 110.6 . . ?
C11S C10S H10F 110.6 . . ?
H10E C10S H10F 108.7 . . ?
C12S C11S C10S 96.3(9) . . ?
C12S C11S H11E 112.5 . . ?
C10S C11S H11E 112.5 . . ?
C12S C11S H11F 112.5 . . ?
C10S C11S H11F 112.5 . . ?
H11E C11S H11F 110.0 . . ?
O3S C12S C11S 107.1(9) . . ?
O3S C12S H12E 110.3 . . ?
C11S C12S H12E 110.3 . . ?
O3S C12S H12F 110.3 . . ?
C11S C12S H12F 110.3 . . ?
H12E C12S H12F 108.6 . . ?
C16S O4S C13S 104.3(9) . . ?
O4S C13S C14S 106.2(11) . . ?
O4S C13S H13E 110.5 . . ?
C14S C13S H13E 110.5 . . ?
O4S C13S H13F 110.5 . . ?
C14S C13S H13F 110.5 . . ?
H13E C13S H13F 108.7 . . ?
C13S C14S C15S 96.0(11) . . ?
C13S C14S H14E 112.6 . . ?
C15S C14S H14E 112.6 . . ?
C13S C14S H14F 112.6 . . ?
C15S C14S H14F 112.6 . . ?
H14E C14S H14F 110.1 . . ?
C16S C15S C14S 100.2(10) . . ?
C16S C15S H15E 111.7 . . ?
C14S C15S H15E 111.7 . . ?
C16S C15S H15F 111.7 . . ?
C14S C15S H15F 111.7 . . ?
H15E C15S H15F 109.5 . . ?
O4S C16S C15S 108.2(10) . . ?
O4S C16S H16E 110.0 . . ?
C15S C16S H16E 110.0 . . ?
O4S C16S H16F 110.0 . . ?
C15S C16S H16F 110.0 . . ?
H16E C16S H16F 108.4 . . ?

_refine_diff_density_max         1.853
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.202

####################################################################### 
# 
# 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_ndisnsn
_database_code_depnum_ccdc_archive 'CCDC 1056904'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47.54 H96.77 I5 N2.57 Nd3 O11.44 S4'
_chemical_formula_weight         2082.82

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.5369(2)
_cell_length_b                   12.7379(2)
_cell_length_c                   43.8743(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7006.45(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39773
_cell_measurement_theta_min      3.2300
_cell_measurement_theta_max      31.9200

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             4002
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    4.562
_shelx_estimated_absorpt_T_min   0.263
_shelx_estimated_absorpt_T_max   0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.19.
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_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104407
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13746
_reflns_number_gt                13367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_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)+(0.0152P)²+114.3921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5402 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13746
_refine_ls_number_parameters     694
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.184
_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
S1 S -0.0650(2) -0.9929(2) 0.14048(6) 0.0205(6) Uani 1 1 d . . . . .
N1 N -0.1375(7) -1.0883(7) 0.1406(2) 0.019(2) Uani 1 1 d . . . . .
S2 S -0.0201(2) -1.0585(2) 0.07982(6) 0.0233(6) Uani 1 1 d . . . . .
N2 N -0.0026(8) -0.9741(7) 0.1094(2) 0.021(2) Uani 1 1 d . . . . .
Nd1 Nd 0.12869(5) -0.88554(4) 0.07687(2) 0.01711(12) Uani 1 1 d . . . . .
I1 I 0.18235(7) -0.78913(7) 0.14080(2) 0.03004(18) Uani 1 1 d . . . . .
I2 I 0.12795(7) -0.94471(6) 0.00739(2) 0.02936(19) Uani 1 1 d . . . . .
O1 O -0.0412(6) -0.7998(6) 0.06502(17) 0.0236(19) Uani 1 1 d . . . . .
C1 C -0.0880(10) -0.7326(9) 0.0884(3) 0.033(3) Uani 1 1 d . . . . .
H1A H -0.0740 -0.6577 0.0838 0.040 Uiso 1 1 calc R U . . .
H1B H -0.0577 -0.7492 0.1086 0.040 Uiso 1 1 calc R U . . .
C2 C -0.2057(10) -0.7548(10) 0.0878(3) 0.031(3) Uani 1 1 d . . . . .
H2A H -0.2476 -0.6964 0.0966 0.038 Uiso 1 1 calc R U . . .
H2B H -0.2234 -0.8210 0.0984 0.038 Uiso 1 1 calc R U . . .
C3 C -0.2221(10) -0.7640(10) 0.0534(3) 0.031(3) Uani 1 1 d . . . . .
H3A H -0.2899 -0.8003 0.0486 0.037 Uiso 1 1 calc R U . . .
H3B H -0.2221 -0.6940 0.0435 0.037 Uiso 1 1 calc R U . . .
C4 C -0.1267(10) -0.8286(10) 0.0435(3) 0.030(3) Uani 1 1 d . . . . .
H4A H -0.1427 -0.9046 0.0447 0.036 Uiso 1 1 calc R U . . .
H4B H -0.1060 -0.8112 0.0223 0.036 Uiso 1 1 calc R U . . .
O2 O 0.1538(6) -0.6953(6) 0.05904(19) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.1105(14) -0.6492(12) 0.0312(3) 0.047(4) Uani 1 1 d . U . . .
H5A H 0.1349 -0.6896 0.0133 0.057 Uiso 1 1 calc R U . . .
H5B H 0.0316 -0.6511 0.0318 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1472(17) -0.5412(12) 0.0290(4) 0.070(5) Uani 1 1 d . . . . .
H6A H 0.0908 -0.4922 0.0359 0.084 Uiso 1 1 calc R U . . .
H6B H 0.1660 -0.5239 0.0077 0.084 Uiso 1 1 calc R U . . .
C7 C 0.2436(13) -0.5326(12) 0.0491(3) 0.047(4) Uani 1 1 d . . . . .
H7A H 0.2515 -0.4609 0.0575 0.057 Uiso 1 1 calc R U . . .
H7B H 0.3095 -0.5523 0.0381 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2168(10) -0.6124(9) 0.0743(3) 0.029(3) Uani 1 1 d . . . . .
H8A H 0.2828 -0.6420 0.0832 0.035 Uiso 1 1 calc R U . . .
H8B H 0.1748 -0.5788 0.0907 0.035 Uiso 1 1 calc R U . . .
O3 O 0.3227(7) -0.8600(6) 0.06512(16) 0.0255(19) Uani 1 1 d . . . . .
C9 C 0.3692(11) -0.8201(10) 0.0375(3) 0.035(3) Uani 1 1 d . . . . .
H9A H 0.3304 -0.7567 0.0307 0.042 Uiso 1 1 calc R U . . .
H9B H 0.3653 -0.8736 0.0212 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4847(14) -0.7934(15) 0.0445(4) 0.054(5) Uani 1 1 d . . . . .
H10A H 0.5333 -0.8485 0.0367 0.065 Uiso 1 1 calc R U . . .
H10B H 0.5049 -0.7251 0.0354 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4875(11) -0.7885(11) 0.0789(3) 0.040(4) Uani 1 1 d . . . . .
H11A H 0.5594 -0.8045 0.0870 0.048 Uiso 1 1 calc R U . . .
H11B H 0.4642 -0.7190 0.0866 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4087(11) -0.8730(11) 0.0869(3) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.4415 -0.9433 0.0849 0.043 Uiso 1 1 calc R U . . .
H12B H 0.3823 -0.8641 0.1080 0.043 Uiso 1 1 calc R U . . .
O4 O 0.2328(7) -1.0412(6) 0.09456(19) 0.029(2) Uani 1 1 d . . . . .
C13 C 0.2748(13) -1.1150(11) 0.0728(4) 0.046(4) Uani 1 1 d . . . . .
H13A H 0.3216 -1.0791 0.0580 0.055 Uiso 1 1 calc R U . . .
H13B H 0.2162 -1.1501 0.0617 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3361(15) -1.1920(13) 0.0909(3) 0.064(5) Uani 1 1 d . . . . .
H14A H 0.3221 -1.2638 0.0832 0.077 Uiso 1 1 calc R U . . .
H14B H 0.4134 -1.1777 0.0889 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3037(13) -1.1835(11) 0.1226(3) 0.045(4) Uani 1 1 d . . . . .
H15A H 0.3653 -1.1650 0.1356 0.054 Uiso 1 1 calc R U . . .
H15B H 0.2731 -1.2507 0.1298 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2201(11) -1.0970(10) 0.1233(3) 0.032(3) Uani 1 1 d . . . . .
H16A H 0.1476 -1.1270 0.1250 0.039 Uiso 1 1 calc R U . . .
H16B H 0.2324 -1.0493 0.1408 0.039 Uiso 1 1 calc R U . . .
Nd2 Nd -0.23820(5) -1.15224(5) 0.18613(2) 0.01760(12) Uani 1 1 d . . . . .
I3 I -0.18087(7) -0.96692(7) 0.23164(2) 0.03175(19) Uani 1 1 d . . . . .
S3 S -0.3589(2) -1.2338(2) 0.13729(7) 0.0236(7) Uani 1 1 d . . . . .
S4 S -0.2365(2) -1.3355(2) 0.15099(6) 0.0233(6) Uani 1 1 d . . . . .
O5 O -0.0413(7) -1.1975(6) 0.1960(2) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.0497(11) -1.1315(11) 0.2034(4) 0.040(4) Uani 1 1 d . . . . .
H17A H 0.0346 -1.0901 0.2220 0.049 Uiso 1 1 calc R U . . .
H17B H 0.0637 -1.0820 0.1864 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1463(12) -1.2008(11) 0.2085(3) 0.040(4) Uani 1 1 d . . . . .
H18A H 0.2126 -1.1665 0.2013 0.049 Uiso 1 1 calc R U . . .
H18B H 0.1543 -1.2197 0.2303 0.049 Uiso 1 1 calc R U . . .
C19 C 0.1185(11) -1.2956(11) 0.1893(3) 0.037(3) Uani 1 1 d . U . . .
H19A H 0.1378 -1.2838 0.1677 0.045 Uiso 1 1 calc R U . . .
H19B H 0.1561 -1.3589 0.1967 0.045 Uiso 1 1 calc R U . . .
C20 C -0.0001(11) -1.3074(10) 0.1928(3) 0.035(3) Uani 1 1 d . . . . .
H20A H -0.0314 -1.3421 0.1747 0.041 Uiso 1 1 calc R U . . .
H20B H -0.0174 -1.3495 0.2111 0.041 Uiso 1 1 calc R U . . .
O6 O -0.2226(7) -1.2772(7) 0.2311(2) 0.029(2) Uani 1 1 d . . . . .
C21 C -0.1621(14) -1.2580(10) 0.2578(3) 0.043(4) Uani 1 1 d . . . . .
H21A H -0.2036 -1.2146 0.2723 0.051 Uiso 1 1 calc R U . . .
H21B H -0.0955 -1.2202 0.2527 0.051 Uiso 1 1 calc R U . . .
C22 C -0.1363(13) -1.3648(10) 0.2720(3) 0.038(4) Uani 1 1 d . . . . .
H22A H -0.1266 -1.3598 0.2943 0.046 Uiso 1 1 calc R U . . .
H22B H -0.0721 -1.3968 0.2627 0.046 Uiso 1 1 calc R U . . .
C23 C -0.2391(14) -1.4257(11) 0.2635(3) 0.048(4) Uani 1 1 d . . . . .
H23A H -0.2269 -1.5025 0.2638 0.057 Uiso 1 1 calc R U . . .
H23B H -0.2984 -1.4083 0.2775 0.057 Uiso 1 1 calc R U . . .
C24 C -0.2612(11) -1.3876(9) 0.2321(4) 0.041(4) Uani 1 1 d . . . . .
H24A H -0.2229 -1.4310 0.2169 0.049 Uiso 1 1 calc R U . . .
H24B H -0.3386 -1.3907 0.2276 0.049 Uiso 1 1 calc R U . . .
O7 O -0.4207(6) -1.1741(6) 0.21187(15) 0.039(3) Uani 1 1 d D . . . .
C25 C -0.4129(11) -1.1416(12) 0.2433(2) 0.052(6) Uani 0.250(19) 1 d D . P A 1
H25A H -0.4295 -1.0660 0.2456 0.062 Uiso 0.250(19) 1 calc R U P A 1
H25B H -0.3409 -1.1556 0.2516 0.062 Uiso 0.250(19) 1 calc R U P A 1
C26 C -0.4965(7) -1.2095(12) 0.2586(3) 0.053(5) Uani 0.250(19) 1 d D U P A 1
H26A H -0.4649 -1.2753 0.2665 0.064 Uiso 0.250(19) 1 calc R U P A 1
H26B H -0.5318 -1.1716 0.2755 0.064 Uiso 0.250(19) 1 calc R U P A 1
C27 C -0.5740(9) -1.231(2) 0.23284(18) 0.050(5) Uani 0.250(19) 1 d D U P A 1
H27A H -0.6211 -1.1704 0.2292 0.061 Uiso 0.250(19) 1 calc R U P A 1
H27B H -0.6185 -1.2938 0.2374 0.061 Uiso 0.250(19) 1 calc R U P A 1
C25' C -0.4496(7) -1.1249(11) 0.2403(2) 0.052(6) Uani 0.750(19) 1 d D . P A 2
H25C H -0.4581 -1.0483 0.2375 0.062 Uiso 0.750(19) 1 calc R U P A 2
H25D H -0.3937 -1.1373 0.2558 0.062 Uiso 0.750(19) 1 calc R U P A 2
C26' C -0.5541(8) -1.1736(6) 0.2504(3) 0.053(5) Uani 0.750(19) 1 d D . P A 2
H26C H -0.6155 -1.1316 0.2431 0.064 Uiso 0.750(19) 1 calc R U P A 2
H26D H -0.5576 -1.1792 0.2728 0.064 Uiso 0.750(19) 1 calc R U P A 2
C27' C -0.5537(12) -1.2814(7) 0.23577(18) 0.050(5) Uani 0.750(19) 1 d D . P A 2
H27C H -0.6267 -1.3095 0.2330 0.061 Uiso 0.750(19) 1 calc R U P A 2
H27D H -0.5101 -1.3323 0.2474 0.061 Uiso 0.750(19) 1 calc R U P A 2
C28 C -0.5020(7) -1.2514(8) 0.20569(18) 0.042(4) Uani 1 1 d D . . . .
H28A H -0.4729 -1.3237 0.2057 0.051 Uiso 0.250(19) 1 calc R U P A 1
H28B H -0.5389 -1.2379 0.1861 0.051 Uiso 0.250(19) 1 calc R U P A 1
H28C H -0.4699 -1.3141 0.1960 0.051 Uiso 0.750(19) 1 calc R U P A 2
H28D H -0.5561 -1.2221 0.1916 0.051 Uiso 0.750(19) 1 calc R U P A 2
Nd3 Nd -0.17981(5) -1.21495(4) 0.09859(2) 0.01846(12) Uani 1 1 d . . . . .
I4 I -0.34616(6) -1.04549(6) 0.07193(2) 0.0317(2) Uani 1 1 d . . . . .
I5 I 0.02501(7) -1.36397(6) 0.10188(2) 0.03001(19) Uani 1 1 d . . . . .
O8 O -0.3590(8) -1.0000(9) 0.1703(4) 0.029(4) Uani 0.438(13) 1 d D U P B 1
C29 C -0.3172(11) -0.8998(8) 0.1601(5) 0.045(7) Uani 0.438(13) 1 d D U P B 1
H29A H -0.3050 -0.9002 0.1378 0.054 Uiso 0.438(13) 1 calc R U P B 1
H29B H -0.2492 -0.8834 0.1705 0.054 Uiso 0.438(13) 1 calc R U P B 1
C30 C -0.4042(9) -0.8198(10) 0.1688(7) 0.064(8) Uani 0.438(13) 1 d D U P B 1
H30A H -0.3834 -0.7800 0.1872 0.076 Uiso 0.438(13) 1 calc R U P B 1
H30B H -0.4165 -0.7696 0.1519 0.076 Uiso 0.438(13) 1 calc R U P B 1
C31 C -0.5051(10) -0.8856(8) 0.1749(6) 0.053(7) Uani 0.438(13) 1 d D U P B 1
H31A H -0.5226 -0.8872 0.1969 0.063 Uiso 0.438(13) 1 calc R U P B 1
H31B H -0.5671 -0.8580 0.1634 0.063 Uiso 0.438(13) 1 calc R U P B 1
C32 C -0.4721(9) -0.9948(10) 0.1633(5) 0.048(7) Uani 0.438(13) 1 d D U P B 1
H32A H -0.5120 -1.0508 0.1740 0.057 Uiso 0.438(13) 1 calc R U P B 1
H32B H -0.4847 -1.0014 0.1411 0.057 Uiso 0.438(13) 1 calc R U P B 1
N3' N -0.3307(14) -0.9829(13) 0.1645(4) 0.020(3) Uani 0.562(13) 1 d . U P B 2
H3'1 H -0.2816 -0.9306 0.1664 0.024 Uiso 0.562(13) 1 calc R U P B 2
H3'2 H -0.3384 -0.9943 0.1442 0.024 Uiso 0.562(13) 1 calc R U P B 2
C29' C -0.4333(9) -0.9366(7) 0.1747(4) 0.023(4) Uani 0.562(13) 1 d D U P B 2
H29' H -0.4338 -0.9391 0.1975 0.027 Uiso 0.562(13) 1 calc R U P B 2
C30' C -0.4390(17) -0.8203(8) 0.1654(5) 0.024(4) Uani 0.562(13) 1 d D U P B 2
H30C H -0.3789 -0.7823 0.1745 0.036 Uiso 0.562(13) 1 calc R U P B 2
H30D H -0.5062 -0.7900 0.1727 0.036 Uiso 0.562(13) 1 calc R U P B 2
H30E H -0.4356 -0.8147 0.1432 0.036 Uiso 0.562(13) 1 calc R U P B 2
C31' C -0.5347(10) -0.9937(14) 0.1636(5) 0.036(4) Uani 0.562(13) 1 d D U P B 2
H31C H -0.5224 -1.0219 0.1431 0.054 Uiso 0.562(13) 1 calc R U P B 2
H31D H -0.5943 -0.9440 0.1631 0.054 Uiso 0.562(13) 1 calc R U P B 2
H31E H -0.5516 -1.0513 0.1776 0.054 Uiso 0.562(13) 1 calc R U P B 2
O9 O -0.1429(9) -1.2292(8) 0.0404(2) 0.046(3) Uani 1 1 d . . . . .
C33 C -0.1070(11) -1.3251(11) 0.02656(17) 0.080(6) Uani 1 1 d D . . . .
H33A H -0.1677 -1.3701 0.0205 0.096 Uiso 0.550(17) 1 calc R U P C 1
H33B H -0.0595 -1.3649 0.0404 0.096 Uiso 0.550(17) 1 calc R U P C 1
H33C H -0.1552 -1.3834 0.0322 0.096 Uiso 0.450(17) 1 calc R U P C 2
H33D H -0.0343 -1.3423 0.0338 0.096 Uiso 0.450(17) 1 calc R U P C 2
C34 C -0.0463(9) -1.2836(9) -0.0013(2) 0.057(3) Uani 0.550(17) 1 d D U P C 1
H34A H -0.0287 -1.3399 -0.0160 0.068 Uiso 0.550(17) 1 calc R U P C 1
H34B H 0.0190 -1.2447 0.0044 0.068 Uiso 0.550(17) 1 calc R U P C 1
C35 C -0.1356(10) -1.2106(8) -0.0129(2) 0.071(4) Uani 0.550(17) 1 d D U P C 1
H35A H -0.1117 -1.1656 -0.0300 0.085 Uiso 0.550(17) 1 calc R U P C 1
H35B H -0.2005 -1.2497 -0.0189 0.085 Uiso 0.550(17) 1 calc R U P C 1
C34' C -0.106(2) -1.3106(7) -0.00806(19) 0.057(3) Uani 0.450(17) 1 d D . P C 2
H34C H -0.1767 -1.3264 -0.0173 0.068 Uiso 0.450(17) 1 calc R U P C 2
H34D H -0.0505 -1.3534 -0.0180 0.068 Uiso 0.450(17) 1 calc R U P C 2
C35' C -0.0804(12) -1.1926(6) -0.0089(3) 0.071(4) Uani 0.550(17) 1 d D U P C 2
H35C H -0.0039 -1.1798 -0.0048 0.085 Uiso 0.550(17) 1 calc R U P C 2
H35D H -0.0992 -1.1615 -0.0289 0.085 Uiso 0.550(17) 1 calc R U P C 2
C36 C -0.1510(11) -1.1483(9) 0.01665(19) 0.063(2) Uani 1 1 d D U . . .
H36A H -0.0948 -1.0944 0.0191 0.075 Uiso 0.550(17) 1 calc R U P C 1
H36B H -0.2217 -1.1137 0.0171 0.075 Uiso 0.550(17) 1 calc R U P C 1
H36C H -0.1237 -1.0799 0.0240 0.075 Uiso 0.450(17) 1 calc R U P C 2
H36D H -0.2257 -1.1396 0.0097 0.075 Uiso 0.450(17) 1 calc R U P C 2
O10 O -0.2746(7) -1.3671(6) 0.0754(2) 0.036(2) Uani 1 1 d . . . . .
C37 C -0.2657(14) -1.4789(10) 0.0808(3) 0.046(4) Uani 1 1 d . . . . .
H37A H -0.2226 -1.4925 0.0993 0.055 Uiso 1 1 calc R U . . .
H37B H -0.2312 -1.5140 0.0633 0.055 Uiso 1 1 calc R U . . .
C38 C -0.3743(12) -1.5179(11) 0.0849(5) 0.056(5) Uani 1 1 d . . . . .
H38A H -0.3864 -1.5377 0.1065 0.067 Uiso 1 1 calc R U . . .
H38B H -0.3864 -1.5805 0.0720 0.067 Uiso 1 1 calc R U . . .
C39 C -0.4486(13) -1.4306(12) 0.0757(5) 0.057(5) Uani 1 1 d . . . . .
H39A H -0.4831 -1.3991 0.0939 0.069 Uiso 1 1 calc R U . . .
H39B H -0.5046 -1.4568 0.0618 0.069 Uiso 1 1 calc R U . . .
C40 C -0.3780(13) -1.3518(11) 0.0599(3) 0.046(4) Uani 1 1 d . . . . .
H40A H -0.3725 -1.3668 0.0378 0.055 Uiso 1 1 calc R U . . .
H40B H -0.4049 -1.2793 0.0628 0.055 Uiso 1 1 calc R U . . .
O1S O -0.0146(14) -0.5977(14) 0.1960(3) 0.093(4) Uani 1 1 d . . . . .
C1S C -0.1004(14) -0.6058(15) 0.2165(4) 0.054(3) Uani 1 1 d . . . . .
H1SA H -0.1203 -0.5351 0.2239 0.065 Uiso 1 1 calc R U . . .
H1SB H -0.0790 -0.6488 0.2343 0.065 Uiso 1 1 calc R U . . .
C2S C -0.1921(17) -0.6545(15) 0.2013(4) 0.065(4) Uani 1 1 d . . . . .
H2SA H -0.2569 -0.6110 0.2039 0.078 Uiso 1 1 calc R U . . .
H2SB H -0.2061 -0.7254 0.2097 0.078 Uiso 1 1 calc R U . . .
C3S C -0.1603(19) -0.661(2) 0.1675(4) 0.085(5) Uani 1 1 d . . . . .
H3SA H -0.1425 -0.7342 0.1617 0.102 Uiso 1 1 calc R U . . .
H3SB H -0.2187 -0.6357 0.1542 0.102 Uiso 1 1 calc R U . . .
C4S C -0.0640(16) -0.5913(14) 0.1650(4) 0.060(4) Uani 1 1 d . . . . .
H4SA H -0.0143 -0.6171 0.1492 0.072 Uiso 1 1 calc R U . . .
H4SB H -0.0849 -0.5183 0.1601 0.072 Uiso 1 1 calc R U . . .
O2S O -0.5398(14) -0.5145(13) 0.1908(3) 0.093(4) Uani 1 1 d . . . . .
C5S C -0.6577(13) -0.5306(15) 0.1883(4) 0.054(3) Uani 1 1 d . . . . .
H5SA H -0.6763 -0.6053 0.1914 0.065 Uiso 1 1 calc R U . . .
H5SB H -0.6960 -0.4877 0.2036 0.065 Uiso 1 1 calc R U . . .
C6S C -0.6838(18) -0.4989(14) 0.1591(4) 0.065(4) Uani 1 1 d . . . . .
H6SA H -0.6840 -0.4215 0.1573 0.078 Uiso 1 1 calc R U . . .
H6SB H -0.7543 -0.5265 0.1528 0.078 Uiso 1 1 calc R U . . .
C7S C -0.5984(18) -0.545(2) 0.1411(5) 0.085(5) Uani 1 1 d . . . . .
H7SA H -0.5914 -0.5105 0.1210 0.102 Uiso 1 1 calc R U . . .
H7SB H -0.6097 -0.6215 0.1380 0.102 Uiso 1 1 calc R U . . .
C8S C -0.5001(16) -0.5239(14) 0.1615(4) 0.060(4) Uani 1 1 d . . . . .
H8SA H -0.4487 -0.5827 0.1601 0.072 Uiso 1 1 calc R U . . .
H8SB H -0.4639 -0.4584 0.1551 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.518(10) . ?
S1 N2 1.591(9) . ?
N1 Nd2 2.499(9) . ?
N1 Nd3 2.507(9) . ?
S2 N2 1.699(9) . ?
S2 Nd1 2.889(3) . ?
S2 Nd3 2.943(3) . ?
N2 Nd1 2.453(9) . ?
Nd1 O1 2.450(8) . ?
Nd1 O4 2.497(8) . ?
Nd1 O3 2.508(9) . ?
Nd1 O2 2.566(8) . ?
Nd1 I1 3.1348(10) . ?
Nd1 I2 3.1401(9) . ?
O1 C1 1.458(15) . ?
O1 C4 1.476(14) . ?
C1 C2 1.503(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.527(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O2 C5 1.458(16) . ?
O2 C8 1.479(14) . ?
C5 C6 1.45(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.50(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.537(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O3 C9 1.436(14) . ?
O3 C12 1.449(16) . ?
C9 C10 1.52(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.51(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.502(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O4 C13 1.439(17) . ?
O4 C16 1.456(15) . ?
C13 C14 1.47(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.45(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.52(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Nd2 O6 2.541(8) . ?
Nd2 O8 2.557(11) . ?
Nd2 O7 2.567(8) . ?
Nd2 O5 2.572(9) . ?
Nd2 N3' 2.627(16) . ?
Nd2 S4 2.797(3) . ?
Nd2 S3 2.822(3) . ?
Nd2 I3 3.1741(10) . ?
Nd2 Nd3 3.9909(8) . ?
S3 S4 2.097(4) . ?
S3 Nd3 2.826(3) . ?
S4 Nd3 2.854(3) . ?
O5 C17 1.454(16) . ?
O5 C20 1.499(15) . ?
C17 C18 1.516(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.515(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.50(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O6 C21 1.420(16) . ?
O6 C24 1.488(15) . ?
C21 C22 1.530(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.55(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.49(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O7 C25' 1.443(10) . ?
O7 C28 1.443(9) . ?
O7 C25 1.443(10) . ?
C25 C26 1.516(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.516(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.516(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C25' C26' 1.515(10) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' C27' 1.515(10) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' C28 1.519(10) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
Nd3 O10 2.490(8) . ?
Nd3 O9 2.601(9) . ?
Nd3 I5 3.1965(10) . ?
Nd3 I4 3.2214(10) . ?
O8 C29 1.450(11) . ?
O8 C32 1.452(11) . ?
C29 C30 1.541(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.540(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.538(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N3' C29' 1.48(2) . ?
N3' H3'1 0.9100 . ?
N3' H3'2 0.9100 . ?
C29' C30' 1.538(11) . ?
C29' C31' 1.543(12) . ?
C29' H29' 1.0000 . ?
C30' H30C 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C31' H31C 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
O9 C33 1.436(16) . ?
O9 C36 1.468(14) . ?
C33 C34' 1.530(10) . ?
C33 C34 1.532(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C34 C35 1.543(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.533(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34' C35' 1.539(10) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36 1.537(11) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
O10 C37 1.448(15) . ?
O10 C40 1.477(17) . ?
C37 C38 1.46(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.51(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.51(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O1S C1S 1.41(2) . ?
O1S C4S 1.50(2) . ?
C1S C2S 1.47(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.54(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.50(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.39(2) . ?
O2S C5S 1.50(2) . ?
C5S C6S 1.38(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.45(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.55(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 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
N1 S1 N2 114.7(5) . . ?
S1 N1 Nd2 124.5(5) . . ?
S1 N1 Nd3 129.7(5) . . ?
Nd2 N1 Nd3 105.7(3) . . ?
N2 S2 Nd1 57.9(3) . . ?
N2 S2 Nd3 107.6(3) . . ?
Nd1 S2 Nd3 165.50(11) . . ?
S1 N2 S2 119.7(6) . . ?
S1 N2 Nd1 153.9(5) . . ?
S2 N2 Nd1 86.2(4) . . ?
O1 Nd1 N2 75.2(3) . . ?
O1 Nd1 O4 151.0(3) . . ?
N2 Nd1 O4 78.8(3) . . ?
O1 Nd1 O3 137.9(3) . . ?
N2 Nd1 O3 146.1(3) . . ?
O4 Nd1 O3 70.1(3) . . ?
O1 Nd1 O2 67.7(3) . . ?
N2 Nd1 O2 133.9(3) . . ?
O4 Nd1 O2 141.3(3) . . ?
O3 Nd1 O2 72.3(2) . . ?
O1 Nd1 S2 77.8(2) . . ?
N2 Nd1 S2 35.9(2) . . ?
O4 Nd1 S2 73.6(2) . . ?
O3 Nd1 S2 137.24(19) . . ?
O2 Nd1 S2 144.37(18) . . ?
O1 Nd1 I1 101.65(18) . . ?
N2 Nd1 I1 78.7(2) . . ?
O4 Nd1 I1 85.46(19) . . ?
O3 Nd1 I1 85.70(17) . . ?
O2 Nd1 I1 82.91(19) . . ?
S2 Nd1 I1 113.40(6) . . ?
O1 Nd1 I2 84.17(18) . . ?
N2 Nd1 I2 116.9(2) . . ?
O4 Nd1 I2 96.47(19) . . ?
O3 Nd1 I2 80.46(17) . . ?
O2 Nd1 I2 86.04(19) . . ?
S2 Nd1 I2 81.87(6) . . ?
I1 Nd1 I2 164.41(3) . . ?
C1 O1 C4 107.7(9) . . ?
C1 O1 Nd1 117.5(7) . . ?
C4 O1 Nd1 131.1(7) . . ?
O1 C1 C2 105.8(10) . . ?
O1 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
O1 C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C1 C2 C3 99.5(11) . . ?
C1 C2 H2A 111.9 . . ?
C3 C2 H2A 111.9 . . ?
C1 C2 H2B 111.9 . . ?
C3 C2 H2B 111.9 . . ?
H2A C2 H2B 109.6 . . ?
C4 C3 C2 102.6(10) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.2 . . ?
O1 C4 C3 104.7(10) . . ?
O1 C4 H4A 110.8 . . ?
C3 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C5 O2 C8 106.8(9) . . ?
C5 O2 Nd1 126.1(8) . . ?
C8 O2 Nd1 127.0(6) . . ?
C6 C5 O2 108.7(13) . . ?
C6 C5 H5A 110.0 . . ?
O2 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
O2 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 C7 106.5(13) . . ?
C5 C6 H6A 110.4 . . ?
C7 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
C7 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C6 C7 C8 101.5(12) . . ?
C6 C7 H7A 111.5 . . ?
C8 C7 H7A 111.5 . . ?
C6 C7 H7B 111.5 . . ?
C8 C7 H7B 111.5 . . ?
H7A C7 H7B 109.3 . . ?
O2 C8 C7 105.3(10) . . ?
O2 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
O2 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C9 O3 C12 107.1(10) . . ?
C9 O3 Nd1 127.8(7) . . ?
C12 O3 Nd1 124.8(7) . . ?
O3 C9 C10 107.2(11) . . ?
O3 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O3 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C11 C10 C9 103.4(12) . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
C12 C11 C10 100.8(12) . . ?
C12 C11 H11A 111.6 . . ?
C10 C11 H11A 111.6 . . ?
C12 C11 H11B 111.6 . . ?
C10 C11 H11B 111.6 . . ?
H11A C11 H11B 109.4 . . ?
O3 C12 C11 104.7(11) . . ?
O3 C12 H12A 110.8 . . ?
C11 C12 H12A 110.8 . . ?
O3 C12 H12B 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C13 O4 C16 107.1(9) . . ?
C13 O4 Nd1 120.3(8) . . ?
C16 O4 Nd1 126.8(7) . . ?
O4 C13 C14 105.7(12) . . ?
O4 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O4 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C13 108.6(14) . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 C16 105.4(12) . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
O4 C16 C15 105.1(10) . . ?
O4 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
O4 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
N1 Nd2 O6 141.8(3) . . ?
N1 Nd2 O8 80.5(4) . . ?
O6 Nd2 O8 137.0(4) . . ?
N1 Nd2 O7 146.8(3) . . ?
O6 Nd2 O7 70.1(3) . . ?
O8 Nd2 O7 71.0(3) . . ?
N1 Nd2 O5 73.9(3) . . ?
O6 Nd2 O5 69.8(3) . . ?
O8 Nd2 O5 141.7(3) . . ?
O7 Nd2 O5 139.2(2) . . ?
N1 Nd2 N3' 70.5(4) . . ?
O6 Nd2 N3' 145.9(4) . . ?
O7 Nd2 N3' 81.6(4) . . ?
O5 Nd2 N3' 132.0(4) . . ?
N1 Nd2 S4 80.1(2) . . ?
O6 Nd2 S4 84.5(2) . . ?
O8 Nd2 S4 119.2(3) . . ?
O7 Nd2 S4 99.15(16) . . ?
O5 Nd2 S4 84.16(19) . . ?
N3' Nd2 S4 119.3(4) . . ?
N1 Nd2 S3 77.5(2) . . ?
O6 Nd2 S3 113.6(2) . . ?
O8 Nd2 S3 75.8(3) . . ?
O7 Nd2 S3 79.39(15) . . ?
O5 Nd2 S3 124.1(2) . . ?
N3' Nd2 S3 78.0(4) . . ?
S4 Nd2 S3 43.81(9) . . ?
N1 Nd2 I3 98.4(2) . . ?
O6 Nd2 I3 87.7(2) . . ?
O8 Nd2 I3 75.0(3) . . ?
O7 Nd2 I3 90.33(14) . . ?
O5 Nd2 I3 80.99(18) . . ?
N3' Nd2 I3 73.5(4) . . ?
S4 Nd2 I3 164.89(7) . . ?
S3 Nd2 I3 150.81(6) . . ?
N1 Nd2 Nd3 37.2(2) . . ?
O6 Nd2 Nd3 127.4(2) . . ?
O8 Nd2 Nd3 89.9(4) . . ?
O7 Nd2 Nd3 124.42(14) . . ?
O5 Nd2 Nd3 86.63(19) . . ?
N3' Nd2 Nd3 84.1(4) . . ?
S4 Nd2 Nd3 45.66(6) . . ?
S3 Nd2 Nd3 45.07(6) . . ?
I3 Nd2 Nd3 135.45(2) . . ?
S4 S3 Nd2 67.47(11) . . ?
S4 S3 Nd3 69.07(12) . . ?
Nd2 S3 Nd3 89.92(9) . . ?
S3 S4 Nd2 68.72(11) . . ?
S3 S4 Nd3 67.61(11) . . ?
Nd2 S4 Nd3 89.84(8) . . ?
C17 O5 C20 106.9(9) . . ?
C17 O5 Nd2 131.4(7) . . ?
C20 O5 Nd2 121.7(7) . . ?
O5 C17 C18 108.9(11) . . ?
O5 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O5 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C17 101.4(11) . . ?
C19 C18 H18A 111.5 . . ?
C17 C18 H18A 111.5 . . ?
C19 C18 H18B 111.5 . . ?
C17 C18 H18B 111.5 . . ?
H18A C18 H18B 109.3 . . ?
C20 C19 C18 104.5(11) . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
O5 C20 C19 104.9(10) . . ?
O5 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
O5 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
C21 O6 C24 108.2(9) . . ?
C21 O6 Nd2 125.1(7) . . ?
C24 O6 Nd2 126.2(7) . . ?
O6 C21 C22 107.2(11) . . ?
O6 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O6 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 99.9(12) . . ?
C21 C22 H22A 111.8 . . ?
C23 C22 H22A 111.8 . . ?
C21 C22 H22B 111.8 . . ?
C23 C22 H22B 111.8 . . ?
H22A C22 H22B 109.5 . . ?
C24 C23 C22 102.3(11) . . ?
C24 C23 H23A 111.3 . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
O6 C24 C23 106.0(11) . . ?
O6 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
O6 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C25' O7 C28 106.4(7) . . ?
C28 O7 C25 115.1(8) . . ?
C25' O7 Nd2 123.9(5) . . ?
C28 O7 Nd2 128.4(5) . . ?
C25 O7 Nd2 109.2(6) . . ?
O7 C25 C26 102.2(9) . . ?
O7 C25 H25A 111.3 . . ?
C26 C25 H25A 111.3 . . ?
O7 C25 H25B 111.3 . . ?
C26 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C27 C26 C25 102.6(12) . . ?
C27 C26 H26A 111.2 . . ?
C25 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C25 C26 H26B 111.2 . . ?
H26A C26 H26B 109.2 . . ?
C26 C27 C28 103.6(9) . . ?
C26 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
O7 C25' C26' 106.9(9) . . ?
O7 C25' H25C 110.3 . . ?
C26' C25' H25C 110.3 . . ?
O7 C25' H25D 110.3 . . ?
C26' C25' H25D 110.3 . . ?
H25C C25' H25D 108.6 . . ?
C25' C26' C27' 104.2(10) . . ?
C25' C26' H26C 110.9 . . ?
C27' C26' H26C 110.9 . . ?
C25' C26' H26D 110.9 . . ?
C27' C26' H26D 110.9 . . ?
H26C C26' H26D 108.9 . . ?
C26' C27' C28 98.1(8) . . ?
C26' C27' H27C 112.2 . . ?
C28 C27' H27C 112.2 . . ?
C26' C27' H27D 112.2 . . ?
C28 C27' H27D 112.2 . . ?
H27C C27' H27D 109.8 . . ?
O7 C28 C27 99.1(10) . . ?
O7 C28 C27' 108.0(7) . . ?
O7 C28 H28A 112.0 . . ?
C27 C28 H28A 112.0 . . ?
O7 C28 H28B 112.0 . . ?
C27 C28 H28B 112.0 . . ?
H28A C28 H28B 109.6 . . ?
O7 C28 H28C 110.1 . . ?
C27' C28 H28C 110.1 . . ?
O7 C28 H28D 110.1 . . ?
C27' C28 H28D 110.1 . . ?
H28C C28 H28D 108.4 . . ?
O10 Nd3 N1 154.4(3) . . ?
O10 Nd3 O9 68.3(3) . . ?
N1 Nd3 O9 136.8(3) . . ?
O10 Nd3 S3 78.5(2) . . ?
N1 Nd3 S3 77.3(2) . . ?
O9 Nd3 S3 136.5(3) . . ?
O10 Nd3 S4 78.0(2) . . ?
N1 Nd3 S4 78.8(2) . . ?
O9 Nd3 S4 142.9(2) . . ?
S3 Nd3 S4 43.32(9) . . ?
O10 Nd3 S2 137.5(2) . . ?
N1 Nd3 S2 68.0(2) . . ?
O9 Nd3 S2 69.6(3) . . ?
S3 Nd3 S2 140.04(8) . . ?
S4 Nd3 S2 139.37(8) . . ?
O10 Nd3 I5 86.5(2) . . ?
N1 Nd3 I5 100.3(2) . . ?
O9 Nd3 I5 82.0(2) . . ?
S3 Nd3 I5 124.11(6) . . ?
S4 Nd3 I5 81.03(6) . . ?
S2 Nd3 I5 82.43(6) . . ?
O10 Nd3 I4 93.7(2) . . ?
N1 Nd3 I4 88.4(2) . . ?
O9 Nd3 I4 78.8(2) . . ?
S3 Nd3 I4 76.15(6) . . ?
S4 Nd3 I4 119.46(7) . . ?
S2 Nd3 I4 83.40(6) . . ?
I5 Nd3 I4 159.13(3) . . ?
O10 Nd3 Nd2 117.5(2) . . ?
N1 Nd3 Nd2 37.1(2) . . ?
O9 Nd3 Nd2 172.4(2) . . ?
S3 Nd3 Nd2 45.00(6) . . ?
S4 Nd3 Nd2 44.50(6) . . ?
S2 Nd3 Nd2 104.98(6) . . ?
I5 Nd3 Nd2 102.87(2) . . ?
I4 Nd3 Nd2 95.54(2) . . ?
C29 O8 C32 104.4(11) . . ?
C29 O8 Nd2 122.5(8) . . ?
C32 O8 Nd2 132.1(8) . . ?
O8 C29 C30 104.5(11) . . ?
O8 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
O8 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C31 C30 C29 105.3(10) . . ?
C31 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C32 C31 C30 102.4(11) . . ?
C32 C31 H31A 111.3 . . ?
C30 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
O8 C32 C31 103.5(11) . . ?
O8 C32 H32A 111.1 . . ?
C31 C32 H32A 111.1 . . ?
O8 C32 H32B 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.0 . . ?
C29' N3' Nd2 126.8(10) . . ?
C29' N3' H3'1 105.6 . . ?
Nd2 N3' H3'1 105.6 . . ?
C29' N3' H3'2 105.6 . . ?
Nd2 N3' H3'2 105.6 . . ?
H3'1 N3' H3'2 106.1 . . ?
N3' C29' C30' 110.0(13) . . ?
N3' C29' C31' 115.5(12) . . ?
C30' C29' C31' 109.3(13) . . ?
N3' C29' H29' 107.2 . . ?
C30' C29' H29' 107.2 . . ?
C31' C29' H29' 107.2 . . ?
C29' C30' H30C 109.5 . . ?
C29' C30' H30D 109.5 . . ?
H30C C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30C C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C31' H31C 109.5 . . ?
C29' C31' H31D 109.5 . . ?
H31C C31' H31D 109.5 . . ?
C29' C31' H31E 109.5 . . ?
H31C C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C33 O9 C36 108.6(8) . . ?
C33 O9 Nd3 122.0(6) . . ?
C36 O9 Nd3 129.4(7) . . ?
O9 C33 C34' 108.6(10) . . ?
O9 C33 C34 101.5(10) . . ?
O9 C33 H33A 111.5 . . ?
C34 C33 H33A 111.5 . . ?
O9 C33 H33B 111.5 . . ?
C34 C33 H33B 111.5 . . ?
H33A C33 H33B 109.3 . . ?
O9 C33 H33C 110.0 . . ?
C34' C33 H33C 110.0 . . ?
O9 C33 H33D 110.0 . . ?
C34' C33 H33D 110.0 . . ?
H33C C33 H33D 108.4 . . ?
C33 C34 C35 96.4(9) . . ?
C33 C34 H34A 112.5 . . ?
C35 C34 H34A 112.5 . . ?
C33 C34 H34B 112.5 . . ?
C35 C34 H34B 112.5 . . ?
H34A C34 H34B 110.0 . . ?
C36 C35 C34 97.1(8) . . ?
C36 C35 H35A 112.3 . . ?
C34 C35 H35A 112.3 . . ?
C36 C35 H35B 112.3 . . ?
C34 C35 H35B 112.3 . . ?
H35A C35 H35B 109.9 . . ?
C33 C34' C35' 98.2(9) . . ?
C33 C34' H34C 112.1 . . ?
C35' C34' H34C 112.1 . . ?
C33 C34' H34D 112.1 . . ?
C35' C34' H34D 112.1 . . ?
H34C C34' H34D 109.8 . . ?
C36 C35' C34' 102.6(11) . . ?
C36 C35' H35C 111.2 . . ?
C34' C35' H35C 111.2 . . ?
C36 C35' H35D 111.2 . . ?
C34' C35' H35D 111.2 . . ?
H35C C35' H35D 109.2 . . ?
O9 C36 C35 103.2(9) . . ?
O9 C36 C35' 102.8(9) . . ?
O9 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
O9 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
O9 C36 H36C 111.2 . . ?
C35' C36 H36C 111.2 . . ?
O9 C36 H36D 111.2 . . ?
C35' C36 H36D 111.2 . . ?
H36C C36 H36D 109.1 . . ?
C37 O10 C40 105.9(10) . . ?
C37 O10 Nd3 131.4(8) . . ?
C40 O10 Nd3 120.3(7) . . ?
O10 C37 C38 106.5(12) . . ?
O10 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O10 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39 107.0(13) . . ?
C37 C38 H38A 110.3 . . ?
C39 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
C39 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
C38 C39 C40 104.6(13) . . ?
C38 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
O10 C40 C39 102.5(11) . . ?
O10 C40 H40A 111.3 . . ?
C39 C40 H40A 111.3 . . ?
O10 C40 H40B 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
C1S O1S C4S 105.6(15) . . ?
O1S C1S C2S 109.9(14) . . ?
O1S C1S H1SA 109.7 . . ?
C2S C1S H1SA 109.7 . . ?
O1S C1S H1SB 109.7 . . ?
C2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
C1S C2S C3S 105.0(17) . . ?
C1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.8 . . ?
C4S C3S C2S 104.2(16) . . ?
C4S C3S H3SA 110.9 . . ?
C2S C3S H3SA 110.9 . . ?
C4S C3S H3SB 110.9 . . ?
C2S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 108.9 . . ?
O1S C4S C3S 103.6(14) . . ?
O1S C4S H4SA 111.0 . . ?
C3S C4S H4SA 111.0 . . ?
O1S C4S H4SB 111.0 . . ?
C3S C4S H4SB 111.0 . . ?
H4SA C4S H4SB 109.0 . . ?
C8S O2S C5S 105.8(14) . . ?
C6S C5S O2S 105.2(15) . . ?
C6S C5S H5SA 110.7 . . ?
O2S C5S H5SA 110.7 . . ?
C6S C5S H5SB 110.7 . . ?
O2S C5S H5SB 110.7 . . ?
H5SA C5S H5SB 108.8 . . ?
C5S C6S C7S 102.1(17) . . ?
C5S C6S H6SA 111.3 . . ?
C7S C6S H6SA 111.3 . . ?
C5S C6S H6SB 111.3 . . ?
C7S C6S H6SB 111.3 . . ?
H6SA C6S H6SB 109.2 . . ?
C6S C7S C8S 101.6(16) . . ?
C6S C7S H7SA 111.4 . . ?
C8S C7S H7SA 111.4 . . ?
C6S C7S H7SB 111.4 . . ?
C8S C7S H7SB 111.4 . . ?
H7SA C7S H7SB 109.3 . . ?
O2S C8S C7S 105.5(16) . . ?
O2S C8S H8SA 110.6 . . ?
C7S C8S H8SA 110.6 . . ?
O2S C8S H8SB 110.6 . . ?
C7S C8S H8SB 110.6 . . ?
H8SA C8S H8SB 108.8 . . ?

_refine_diff_density_max         1.582
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.212

