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

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

data_la
_database_code_depnum_ccdc_archive 'CCDC 1470930'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H60 La2 N6 O18 S6'
_chemical_formula_weight         1623.32

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'
La La -0.2871 2.4523 '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'

_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1738(12)
_cell_length_b                   16.3065(12)
_cell_length_c                   17.2609(12)
_cell_angle_alpha                111.4575(19)
_cell_angle_beta                 110.595(2)
_cell_angle_gamma                96.010(2)
_cell_volume                     3821.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.53

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32835
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.54
_reflns_number_total             17198
_reflns_number_gt                13790
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0676P)²+68.0264P] 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_number_reflns         17198
_refine_ls_number_parameters     871
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2367
_refine_ls_wR_factor_gt          0.2309
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.067
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.69320(3) 0.18805(4) 0.38781(3) 0.02969(15) Uani 1 1 d . . 4
La2 La -0.30869(3) -0.32228(4) -0.63814(3) 0.02558(13) Uani 1 1 d . . 4
S1 S 0.7727(3) 0.0077(3) 0.4566(4) 0.1035(17) Uani 1 1 d U . 4
S2 S 0.6744(5) -0.0156(4) 0.1698(4) 0.1150(18) Uani 1 1 d U . 4
S3 S 0.6893(3) 0.4266(2) 0.5038(2) 0.0623(8) Uani 1 1 d U . 4
S5 S -0.3439(3) -0.5547(2) -0.8296(3) 0.0777(11) Uani 1 1 d U . 4
S6 S -0.4834(2) -0.2220(2) -0.5826(2) 0.0572(8) Uani 1 1 d U . 4
O1 O 0.5419(4) 0.0753(6) 0.3584(5) 0.0516(19) Uani 1 1 d . . 4
O2 O 0.5309(5) 0.1457(7) 0.2673(6) 0.072(3) Uani 1 1 d . . 4
O3 O -0.2033(6) -0.1979(5) 0.3483(5) 0.055(2) Uani 1 1 d U . 4
O4 O -0.2958(5) -0.3182(6) 0.2185(5) 0.051(2) Uani 1 1 d . . 4
O5 O -0.2737(5) -0.3172(5) -0.4799(4) 0.0417(16) Uani 1 1 d . . 4
O6 O -0.1864(5) -0.1975(5) -0.4708(4) 0.0456(18) Uani 1 1 d . . 4
O7 O 0.7056(5) 0.2393(7) 0.2675(5) 0.056(2) Uani 1 1 d . . 4
O8 O 0.8378(5) 0.2607(8) 0.3763(5) 0.067(3) Uani 1 1 d . . 4
O9 O 1.5403(4) 0.5891(5) 0.3498(4) 0.0348(14) Uani 1 1 d . . 4
O10 O 1.5270(4) 0.6235(5) 0.2333(5) 0.0434(17) Uani 1 1 d . . 4
O11 O 0.8096(4) 0.3023(5) -0.4492(4) 0.0424(17) Uani 1 1 d . . 4
O12 O 0.6860(4) 0.2266(6) -0.4533(4) 0.0475(19) Uani 1 1 d . . 4
O13 O 0.7869(7) 0.1020(6) 0.4605(7) 0.071(3) Uani 1 1 d . . 4
O14 O 0.6958(9) 0.0506(8) 0.2640(7) 0.087(3) Uani 1 1 d . . 4
O15 O 0.6455(6) 0.3317(6) 0.4250(6) 0.057(2) Uani 1 1 d . . 4
O16 O -0.1612(5) -0.3653(6) -0.6048(6) 0.056(2) Uani 1 1 d . . 4
O17 O -0.3343(6) -0.4872(6) -0.7366(6) 0.066(2) Uani 1 1 d . . 4
O18 O -0.3881(5) -0.2056(6) -0.5832(6) 0.0503(18) Uani 1 1 d . . 4
N1 N 0.0635(5) -0.1067(6) 0.1317(5) 0.0351(18) Uani 1 1 d . . 4
N2 N -0.0710(5) -0.1685(6) -0.0060(5) 0.0380(19) Uani 1 1 d . . 4
N3 N 0.0647(5) -0.0925(6) -0.0003(5) 0.0360(18) Uani 1 1 d . . 4
N4 N 1.0658(5) 0.3974(6) 0.1480(5) 0.0335(17) Uani 1 1 d . . 4
N5 N 0.9232(5) 0.3380(6) 0.0152(5) 0.0343(17) Uani 1 1 d . . 4
N6 N 1.0577(5) 0.4068(6) 0.0114(5) 0.0357(18) Uani 1 1 d . . 4
C1 C 0.4958(6) 0.0912(7) 0.2897(7) 0.040(2) Uani 1 1 d . . 4
C2 C 0.3938(6) 0.0475(8) 0.2382(6) 0.040(2) Uani 1 1 d . . 4
C3 C 0.3475(7) -0.0031(9) 0.2668(7) 0.050(3) Uani 1 1 d . . 4
H3 H 0.3796 -0.0110 0.3189 0.060 Uiso 1 1 calc R . 4
C4 C 0.3430(7) 0.0579(11) 0.1597(9) 0.068(4) Uani 1 1 d . . 4
H4 H 0.3727 0.0932 0.1405 0.082 Uiso 1 1 calc R . 4
C5 C 0.2541(7) -0.0421(8) 0.2185(7) 0.049(3) Uani 1 1 d . . 4
H5 H 0.2237 -0.0741 0.2399 0.059 Uiso 1 1 calc R . 4
C6 C 0.2507(7) 0.0176(10) 0.1103(9) 0.066(4) Uani 1 1 d . . 4
H6 H 0.2183 0.0245 0.0577 0.080 Uiso 1 1 calc R . 4
C7 C 0.2058(6) -0.0344(7) 0.1404(6) 0.039(2) Uani 1 1 d . . 4
C8 C 0.1057(6) -0.0799(7) 0.0878(6) 0.034(2) Uani 1 1 d . . 4
C9 C -0.0263(6) -0.1497(6) 0.0809(6) 0.0324(19) Uani 1 1 d . . 4
C10 C -0.0768(6) -0.1765(7) 0.1288(6) 0.034(2) Uani 1 1 d . . 4
C11 C -0.0438(7) -0.1342(9) 0.2237(7) 0.054(3) Uani 1 1 d . . 4
H11 H 0.0121 -0.0897 0.2588 0.065 Uiso 1 1 calc R . 4
C12 C -0.1595(7) -0.2416(8) 0.0785(6) 0.049(3) Uani 1 1 d . . 4
H12 H -0.1831 -0.2693 0.0147 0.058 Uiso 1 1 calc R . 4
C13 C -0.0938(7) -0.1581(9) 0.2660(6) 0.055(3) Uani 1 1 d . . 4
H13 H -0.0710 -0.1296 0.3296 0.065 Uiso 1 1 calc R . 4
C14 C -0.2081(7) -0.2665(8) 0.1222(7) 0.047(3) Uani 1 1 d . . 4
H14 H -0.2625 -0.3130 0.0878 0.057 Uiso 1 1 calc R . 4
C15 C -0.1766(6) -0.2231(7) 0.2159(6) 0.0338(19) Uani 1 1 d . . 4
C16 C -0.2301(6) -0.2478(7) 0.2638(6) 0.034(2) Uani 1 1 d . . 4
C17 C -0.0232(6) -0.1393(6) -0.0448(6) 0.0319(19) Uani 1 1 d . . 4
C18 C -0.0723(6) -0.1609(7) -0.1431(6) 0.0321(19) Uani 1 1 d . . 4
C19 C -0.1568(7) -0.2260(8) -0.1958(7) 0.049(3) Uani 1 1 d . . 4
H19 H -0.1837 -0.2526 -0.1682 0.058 Uiso 1 1 calc R . 4
C20 C -0.0333(6) -0.1209(7) -0.1865(6) 0.040(2) Uani 1 1 d . . 4
H20 H 0.0239 -0.0785 -0.1528 0.048 Uiso 1 1 calc R . 4
C21 C -0.2013(6) -0.2514(8) -0.2896(6) 0.045(3) Uani 1 1 d . . 4
H21 H -0.2573 -0.2957 -0.3243 0.054 Uiso 1 1 calc R . 4
C22 C -0.0797(7) -0.1444(7) -0.2789(7) 0.042(2) Uani 1 1 d . . 4
H22 H -0.0553 -0.1151 -0.3063 0.051 Uiso 1 1 calc R . 4
C23 C -0.1634(6) -0.2119(7) -0.3316(5) 0.0331(19) Uani 1 1 d . . 4
C24 C -0.2117(6) -0.2441(7) -0.4344(6) 0.0337(19) Uani 1 1 d . . 4
C25 C 0.7912(6) 0.2596(8) 0.3008(7) 0.041(2) Uani 1 1 d . . 4
C26 C 0.8400(6) 0.2845(7) 0.2492(6) 0.037(2) Uani 1 1 d . . 4
C27 C 0.9348(6) 0.3189(8) 0.2900(6) 0.043(3) Uani 1 1 d . . 4
H27 H 0.9686 0.3256 0.3491 0.052 Uiso 1 1 calc R . 4
C28 C 0.7899(7) 0.2721(9) 0.1608(7) 0.047(3) Uani 1 1 d . . 4
H28 H 0.7265 0.2489 0.1335 0.056 Uiso 1 1 calc R . 4
C29 C 0.9785(6) 0.3428(8) 0.2434(6) 0.040(2) Uani 1 1 d . . 4
H29 H 1.0418 0.3672 0.2716 0.048 Uiso 1 1 calc R . 4
C30 C 0.8343(6) 0.2943(8) 0.1128(7) 0.046(3) Uani 1 1 d . . 4
H30 H 0.8005 0.2848 0.0527 0.055 Uiso 1 1 calc R . 4
C31 C 0.9289(6) 0.3308(7) 0.1536(6) 0.0321(19) Uani 1 1 d . . 4
C32 C 0.9762(5) 0.3564(7) 0.1031(6) 0.0311(19) Uani 1 1 d . . 4
C33 C 1.1029(5) 0.4198(6) 0.0978(6) 0.0298(18) Uani 1 1 d . . 4
C34 C 1.2023(6) 0.4633(7) 0.1432(6) 0.034(2) Uani 1 1 d . . 4
C35 C 1.2553(6) 0.4783(8) 0.2324(6) 0.042(2) Uani 1 1 d . . 4
H35 H 1.2272 0.4617 0.2652 0.050 Uiso 1 1 calc R . 4
C36 C 1.2460(6) 0.4919(8) 0.0971(6) 0.042(2) Uani 1 1 d . . 4
H36 H 1.2119 0.4828 0.0371 0.050 Uiso 1 1 calc R . 4
C37 C 1.3487(6) 0.5170(8) 0.2740(6) 0.045(3) Uani 1 1 d . . 4
H37 H 1.3831 0.5249 0.3334 0.054 Uiso 1 1 calc R . 4
C38 C 1.3389(6) 0.5335(8) 0.1389(7) 0.046(3) Uani 1 1 d . . 4
H38 H 1.3662 0.5543 0.1078 0.056 Uiso 1 1 calc R . 4
C39 C 1.3915(6) 0.5444(7) 0.2263(6) 0.039(2) Uani 1 1 d . . 4
C40 C 1.4926(6) 0.5889(7) 0.2724(6) 0.035(2) Uani 1 1 d . . 4
C41 C 0.9689(6) 0.3640(7) -0.0266(6) 0.0318(19) Uani 1 1 d . . 4
C42 C 0.9153(6) 0.3436(7) -0.1245(6) 0.0334(19) Uani 1 1 d U . 4
C43 C 0.8228(6) 0.3003(9) -0.1688(7) 0.049(3) Uani 1 1 d . . 4
H43 H 0.7931 0.2848 -0.1367 0.059 Uiso 1 1 calc R . 4
C44 C 0.9575(6) 0.3694(9) -0.1729(7) 0.050(3) Uani 1 1 d . . 4
H44 H 1.0193 0.4009 -0.1431 0.060 Uiso 1 1 calc R . 4
C45 C 0.7735(6) 0.2795(8) -0.2605(6) 0.047(3) Uani 1 1 d . . 4
H45 H 0.7112 0.2500 -0.2899 0.056 Uiso 1 1 calc R . 4
C46 C 0.9099(7) 0.3493(9) -0.2630(6) 0.051(3) Uani 1 1 d . . 4
H46 H 0.9397 0.3668 -0.2940 0.061 Uiso 1 1 calc R . 4
C47 C 0.8179(6) 0.3033(6) -0.3090(5) 0.0306(18) Uani 1 1 d . . 4
C48 C 0.7672(6) 0.2755(7) -0.4109(6) 0.034(2) Uani 1 1 d . . 4
C49 C 0.758(2) 0.025(2) 0.5637(19) 0.161(11) Uani 1 1 d U . 4
H49A H 0.8052 0.0770 0.6148 0.242 Uiso 1 1 calc R . 4
H49B H 0.7618 -0.0283 0.5744 0.242 Uiso 1 1 calc R . 4
H49C H 0.6991 0.0360 0.5570 0.242 Uiso 1 1 calc R . 4
C50 C 0.8808(12) -0.0033(12) 0.5054(13) 0.093(5) Uani 1 1 d U . 4
H50A H 0.9080 -0.0142 0.4625 0.140 Uiso 1 1 calc R . 4
H50B H 0.8773 -0.0538 0.5213 0.140 Uiso 1 1 calc R . 4
H50C H 0.9177 0.0518 0.5598 0.140 Uiso 1 1 calc R . 4
C51 C 0.7688(17) -0.0022(18) 0.1518(17) 0.141(7) Uani 1 1 d U . 4
H51A H 0.7862 0.0585 0.1574 0.212 Uiso 1 1 calc R . 4
H51B H 0.7568 -0.0460 0.0913 0.212 Uiso 1 1 calc R . 4
H51C H 0.8176 -0.0115 0.1964 0.212 Uiso 1 1 calc R . 4
C52 C 0.6174(17) 0.0318(17) 0.0957(16) 0.136(8) Uani 1 1 d U . 4
H52A H 0.5712 0.0554 0.1125 0.204 Uiso 1 1 calc R . 4
H52B H 0.5893 -0.0146 0.0336 0.204 Uiso 1 1 calc R . 4
H52C H 0.6609 0.0805 0.1008 0.204 Uiso 1 1 calc R . 4
C53 C 0.7707(12) 0.4795(13) 0.4758(14) 0.098(5) Uani 1 1 d U . 4
H53A H 0.8147 0.4449 0.4718 0.147 Uiso 1 1 calc R . 4
H53B H 0.8015 0.5407 0.5228 0.147 Uiso 1 1 calc R . 4
H53C H 0.7392 0.4812 0.4180 0.147 Uiso 1 1 calc R . 4
C54 C 0.6088(9) 0.4886(10) 0.4825(10) 0.067(3) Uani 1 1 d U . 4
H54A H 0.5936 0.4866 0.4227 0.100 Uiso 1 1 calc R . 4
H54B H 0.6342 0.5510 0.5280 0.100 Uiso 1 1 calc R . 4
H54C H 0.5545 0.4623 0.4851 0.100 Uiso 1 1 calc R . 4
C57 C -0.4287(13) -0.5317(14) -0.9130(12) 0.100(6) Uani 1 1 d U . 4
H57A H -0.4887 -0.5622 -0.9245 0.151 Uiso 1 1 calc R . 4
H57B H -0.4208 -0.5535 -0.9690 0.151 Uiso 1 1 calc R . 4
H57C H -0.4219 -0.4670 -0.8902 0.151 Uiso 1 1 calc R . 4
C58 C -0.2464(13) -0.5140(13) -0.8460(14) 0.104(6) Uani 1 1 d U . 4
H58A H -0.2504 -0.4588 -0.8534 0.157 Uiso 1 1 calc R . 4
H58B H -0.2457 -0.5597 -0.8999 0.157 Uiso 1 1 calc R . 4
H58C H -0.1912 -0.5020 -0.7936 0.157 Uiso 1 1 calc R . 4
C59 C -0.5038(9) -0.1137(9) -0.5454(10) 0.066(3) Uani 1 1 d U . 4
H59A H -0.4536 -0.0724 -0.4883 0.099 Uiso 1 1 calc R . 4
H59B H -0.5594 -0.1185 -0.5369 0.099 Uiso 1 1 calc R . 4
H59C H -0.5097 -0.0910 -0.5906 0.099 Uiso 1 1 calc R . 4
C60 C -0.4661(10) -0.2416(10) -0.4842(9) 0.066(3) Uani 1 1 d U . 4
H60A H -0.4180 -0.1922 -0.4312 0.099 Uiso 1 1 calc R . 4
H60B H -0.4492 -0.2980 -0.4925 0.099 Uiso 1 1 calc R . 4
H60C H -0.5217 -0.2454 -0.4757 0.099 Uiso 1 1 calc R . 4
S4 S -0.0666(2) -0.3316(3) -0.5322(2) 0.0445(12) Uani 0.747(9) 1 d PU A 1
C55 C -0.0075(16) -0.2329(17) -0.5243(17) 0.068(6) Uani 0.747(9) 1 d PU A 1
H55A H -0.0120 -0.2416 -0.5839 0.102 Uiso 0.747(9) 1 calc PR A 1
H55B H 0.0558 -0.2179 -0.4831 0.102 Uiso 0.747(9) 1 calc PR A 1
H55C H -0.0332 -0.1838 -0.5015 0.102 Uiso 0.747(9) 1 calc PR A 1
C56 C -0.0080(13) -0.4082(13) -0.5643(13) 0.047(4) Uani 0.747(9) 1 d PU A 1
H56A H -0.0256 -0.4605 -0.5545 0.070 Uiso 0.747(9) 1 calc PR A 1
H56B H 0.0566 -0.3804 -0.5284 0.070 Uiso 0.747(9) 1 calc PR A 1
H56C H -0.0219 -0.4273 -0.6281 0.070 Uiso 0.747(9) 1 calc PR A 1
S4' S -0.0745(7) -0.3408(9) -0.6043(8) 0.050(4) Uani 0.253(9) 1 d PU A 2
C55' C -0.010(4) -0.247(4) -0.557(4) 0.043(11) Uani 0.253(9) 1 d PU A 2
H55D H -0.0435 -0.2035 -0.5633 0.065 Uiso 0.253(9) 1 calc PR A 2
H55E H 0.0328 -0.2466 -0.5843 0.065 Uiso 0.253(9) 1 calc PR A 2
H55F H 0.0235 -0.2321 -0.4931 0.065 Uiso 0.253(9) 1 calc PR A 2
C56' C -0.016(3) -0.426(3) -0.596(3) 0.034(10) Uani 0.253(9) 1 d PU A 2
H56D H -0.0180 -0.4395 -0.5473 0.051 Uiso 0.253(9) 1 calc PR A 2
H56E H 0.0470 -0.4034 -0.5839 0.051 Uiso 0.253(9) 1 calc PR A 2
H56F H -0.0445 -0.4801 -0.6530 0.051 Uiso 0.253(9) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O15 2.473(9) . ?
La1 O14 2.484(10) . ?
La1 O13 2.497(9) . ?
La1 O2 2.534(7) . ?
La1 O7 2.565(7) . ?
La1 O11 2.576(6) 1_556 ?
La1 O8 2.613(7) . ?
La1 O12 2.628(6) 1_556 ?
La1 O1 2.670(7) . ?
La1 C48 2.938(8) 1_556 ?
La1 C25 2.949(9) . ?
La1 C1 2.956(9) . ?
La2 O16 2.488(7) . ?
La2 O18 2.494(8) . ?
La2 O17 2.494(9) . ?
La2 O5 2.555(6) . ?
La2 O4 2.579(7) 1_554 ?
La2 O10 2.587(6) 1_344 ?
La2 O9 2.603(6) 1_344 ?
La2 O3 2.641(8) 1_554 ?
La2 O6 2.689(7) . ?
La2 C16 2.941(8) 1_554 ?
La2 C40 2.951(8) 1_344 ?
La2 C24 2.979(8) . ?
S1 O13 1.504(10) . ?
S1 C50 1.715(17) . ?
S1 C49 1.87(3) . ?
S2 O14 1.473(10) . ?
S2 C51 1.67(2) . ?
S2 C52 1.77(2) . ?
S3 O15 1.517(9) . ?
S3 C54 1.750(14) . ?
S3 C53 1.794(18) . ?
S5 O17 1.519(10) . ?
S5 C57 1.791(19) . ?
S5 C58 1.80(2) . ?
S6 O18 1.541(7) . ?
S6 C59 1.755(13) . ?
S6 C60 1.774(14) . ?
O1 C1 1.294(13) . ?
O2 C1 1.248(12) . ?
O3 C16 1.261(11) . ?
O3 La2 2.642(8) 1_556 ?
O4 C16 1.250(11) . ?
O4 La2 2.579(7) 1_556 ?
O5 C24 1.247(11) . ?
O6 C24 1.267(11) . ?
O7 C25 1.251(11) . ?
O8 C25 1.247(12) . ?
O9 C40 1.285(10) . ?
O9 La2 2.603(6) 1_766 ?
O10 C40 1.249(10) . ?
O10 La2 2.587(6) 1_766 ?
O11 C48 1.252(10) . ?
O11 La1 2.576(6) 1_554 ?
O12 C48 1.255(11) . ?
O12 La1 2.628(6) 1_554 ?
N1 C8 1.331(11) . ?
N1 C9 1.346(10) . ?
N2 C9 1.312(11) . ?
N2 C17 1.339(11) . ?
N3 C17 1.330(11) . ?
N3 C8 1.352(11) . ?
N4 C32 1.332(10) . ?
N4 C33 1.339(10) . ?
N5 C41 1.335(10) . ?
N5 C32 1.351(10) . ?
N6 C41 1.331(11) . ?
N6 C33 1.332(11) . ?
C1 C2 1.509(12) . ?
C2 C3 1.384(14) . ?
C2 C4 1.397(14) . ?
C3 C5 1.381(13) . ?
C3 H3 0.9300 . ?
C4 C6 1.371(15) . ?
C4 H4 0.9300 . ?
C5 C7 1.359(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.490(11) . ?
C9 C10 1.486(11) . ?
C10 C12 1.371(13) . ?
C10 C11 1.388(13) . ?
C11 C13 1.376(13) . ?
C11 H11 0.9300 . ?
C12 C14 1.390(13) . ?
C12 H12 0.9300 . ?
C13 C15 1.372(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.507(11) . ?
C16 La2 2.941(8) 1_556 ?
C17 C18 1.480(11) . ?
C18 C19 1.391(12) . ?
C18 C20 1.409(12) . ?
C19 C21 1.392(13) . ?
C19 H19 0.9300 . ?
C20 C22 1.379(13) . ?
C20 H20 0.9300 . ?
C21 C23 1.373(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.515(11) . ?
C25 C26 1.507(11) . ?
C26 C28 1.377(12) . ?
C26 C27 1.391(12) . ?
C27 C29 1.368(12) . ?
C27 H27 0.9300 . ?
C28 C30 1.385(13) . ?
C28 H28 0.9300 . ?
C29 C31 1.398(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.478(11) . ?
C33 C34 1.474(11) . ?
C34 C35 1.385(12) . ?
C34 C36 1.397(11) . ?
C35 C37 1.379(12) . ?
C35 H35 0.9300 . ?
C36 C38 1.380(13) . ?
C36 H36 0.9300 . ?
C37 C39 1.400(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.499(11) . ?
C40 La2 2.951(8) 1_766 ?
C41 C42 1.489(11) . ?
C42 C43 1.378(12) . ?
C42 C44 1.392(12) . ?
C43 C45 1.386(12) . ?
C43 H43 0.9300 . ?
C44 C46 1.361(13) . ?
C44 H44 0.9300 . ?
C45 C47 1.402(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.515(11) . ?
C48 La1 2.938(8) 1_554 ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
S4 C56 1.696(19) . ?
S4 C55 1.72(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
S4' C55' 1.50(5) . ?
S4' C56' 1.78(5) . ?
C55' H55D 0.9600 . ?
C55' H55E 0.9600 . ?
C55' H55F 0.9600 . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?

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
O15 La1 O14 145.7(3) . . ?
O15 La1 O13 142.2(3) . . ?
O14 La1 O13 71.7(4) . . ?
O15 La1 O2 74.9(3) . . ?
O14 La1 O2 80.1(4) . . ?
O13 La1 O2 133.8(3) . . ?
O15 La1 O7 76.7(3) . . ?
O14 La1 O7 74.1(3) . . ?
O13 La1 O7 128.7(3) . . ?
O2 La1 O7 73.9(2) . . ?
O15 La1 O11 72.7(3) . 1_556 ?
O14 La1 O11 135.2(3) . 1_556 ?
O13 La1 O11 71.8(3) . 1_556 ?
O2 La1 O11 144.7(3) . 1_556 ?
O7 La1 O11 111.1(2) . 1_556 ?
O15 La1 O8 92.9(3) . . ?
O14 La1 O8 81.7(4) . . ?
O13 La1 O8 88.1(3) . . ?
O2 La1 O8 123.7(2) . . ?
O7 La1 O8 49.8(2) . . ?
O11 La1 O8 71.8(2) 1_556 . ?
O15 La1 O12 75.1(3) . 1_556 ?
O14 La1 O12 135.9(3) . 1_556 ?
O13 La1 O12 72.5(3) . 1_556 ?
O2 La1 O12 107.9(3) . 1_556 ?
O7 La1 O12 150.0(3) . 1_556 ?
O11 La1 O12 50.0(2) 1_556 1_556 ?
O8 La1 O12 121.8(2) . 1_556 ?
O15 La1 O1 98.8(3) . . ?
O14 La1 O1 82.6(3) . . ?
O13 La1 O1 89.1(3) . . ?
O2 La1 O1 50.7(3) . . ?
O7 La1 O1 122.9(2) . . ?
O11 La1 O1 121.8(2) 1_556 . ?
O8 La1 O1 164.2(3) . . ?
O12 La1 O1 71.9(2) 1_556 . ?
O15 La1 C48 75.4(3) . 1_556 ?
O14 La1 C48 138.7(3) . 1_556 ?
O13 La1 C48 67.0(3) . 1_556 ?
O2 La1 C48 130.4(3) . 1_556 ?
O7 La1 C48 134.4(3) . 1_556 ?
O11 La1 C48 25.2(2) 1_556 1_556 ?
O8 La1 C48 96.5(2) . 1_556 ?
O12 La1 C48 25.3(2) 1_556 1_556 ?
O1 La1 C48 96.7(2) . 1_556 ?
O15 La1 C25 86.1(3) . . ?
O14 La1 C25 74.8(3) . . ?
O13 La1 C25 108.0(3) . . ?
O2 La1 C25 98.7(3) . . ?
O7 La1 C25 25.0(2) . . ?
O11 La1 C25 92.7(2) 1_556 . ?
O8 La1 C25 25.0(2) . . ?
O12 La1 C25 141.6(3) 1_556 . ?
O1 La1 C25 145.2(3) . . ?
C48 La1 C25 117.8(3) 1_556 . ?
O15 La1 C1 86.7(3) . . ?
O14 La1 C1 79.9(4) . . ?
O13 La1 C1 112.3(3) . . ?
O2 La1 C1 24.8(3) . . ?
O7 La1 C1 97.8(3) . . ?
O11 La1 C1 138.7(2) 1_556 . ?
O8 La1 C1 146.3(2) . . ?
O12 La1 C1 90.7(2) 1_556 . ?
O1 La1 C1 26.0(3) . . ?
C48 La1 C1 115.8(3) 1_556 . ?
C25 La1 C1 121.8(3) . . ?
O16 La2 O18 145.5(3) . . ?
O16 La2 O17 69.2(3) . . ?
O18 La2 O17 143.4(3) . . ?
O16 La2 O5 79.5(3) . . ?
O18 La2 O5 80.7(3) . . ?
O17 La2 O5 103.3(3) . . ?
O16 La2 O4 86.3(3) . 1_554 ?
O18 La2 O4 108.2(3) . 1_554 ?
O17 La2 O4 77.7(3) . 1_554 ?
O5 La2 O4 164.3(2) . 1_554 ?
O16 La2 O10 140.3(3) . 1_344 ?
O18 La2 O10 74.0(3) . 1_344 ?
O17 La2 O10 73.6(3) . 1_344 ?
O5 La2 O10 123.2(2) . 1_344 ?
O4 La2 O10 72.4(2) 1_554 1_344 ?
O16 La2 O9 126.2(3) . 1_344 ?
O18 La2 O9 73.5(2) . 1_344 ?
O17 La2 O9 72.9(3) . 1_344 ?
O5 La2 O9 73.62(19) . 1_344 ?
O4 La2 O9 120.96(19) 1_554 1_344 ?
O10 La2 O9 50.75(19) 1_344 1_344 ?
O16 La2 O3 76.9(3) . 1_554 ?
O18 La2 O3 88.6(3) . 1_554 ?
O17 La2 O3 118.8(3) . 1_554 ?
O5 La2 O3 118.8(2) . 1_554 ?
O4 La2 O3 50.3(2) 1_554 1_554 ?
O10 La2 O3 110.6(2) 1_344 1_554 ?
O9 La2 O3 156.6(3) 1_344 1_554 ?
O16 La2 O6 71.9(3) . . ?
O18 La2 O6 73.7(3) . . ?
O17 La2 O6 136.2(3) . . ?
O5 La2 O6 49.7(2) . . ?
O4 La2 O6 119.2(2) 1_554 . ?
O10 La2 O6 147.8(3) 1_344 . ?
O9 La2 O6 117.58(19) 1_344 . ?
O3 La2 O6 69.4(2) 1_554 . ?
O16 La2 C16 78.4(3) . 1_554 ?
O18 La2 C16 101.4(3) . 1_554 ?
O17 La2 C16 97.1(3) . 1_554 ?
O5 La2 C16 142.2(2) . 1_554 ?
O4 La2 C16 25.1(2) 1_554 1_554 ?
O10 La2 C16 93.0(2) 1_344 1_554 ?
O9 La2 C16 143.7(2) 1_344 1_554 ?
O3 La2 C16 25.4(2) 1_554 1_554 ?
O6 La2 C16 94.1(2) . 1_554 ?
O16 La2 C40 139.2(3) . 1_344 ?
O18 La2 C40 71.7(3) . 1_344 ?
O17 La2 C40 71.7(3) . 1_344 ?
O5 La2 C40 98.8(2) . 1_344 ?
O4 La2 C40 96.4(2) 1_554 1_344 ?
O10 La2 C40 25.0(2) 1_344 1_344 ?
O9 La2 C40 25.8(2) 1_344 1_344 ?
O3 La2 C40 134.2(3) 1_554 1_344 ?
O6 La2 C40 136.5(2) . 1_344 ?
C16 La2 C40 117.9(2) 1_554 1_344 ?
O16 La2 C24 74.1(3) . . ?
O18 La2 C24 76.2(3) . . ?
O17 La2 C24 121.2(3) . . ?
O5 La2 C24 24.5(2) . . ?
O4 La2 C24 143.2(2) 1_554 . ?
O10 La2 C24 140.1(2) 1_344 . ?
O9 La2 C24 95.5(2) 1_344 . ?
O3 La2 C24 94.4(2) 1_554 . ?
O6 La2 C24 25.2(2) . . ?
C16 La2 C24 118.6(3) 1_554 . ?
C40 La2 C24 118.8(2) 1_344 . ?
O13 S1 C50 105.1(8) . . ?
O13 S1 C49 103.4(10) . . ?
C50 S1 C49 90.1(11) . . ?
O14 S2 C51 108.1(11) . . ?
O14 S2 C52 107.0(10) . . ?
C51 S2 C52 93.2(13) . . ?
O15 S3 C54 105.3(6) . . ?
O15 S3 C53 104.3(7) . . ?
C54 S3 C53 98.1(8) . . ?
O17 S5 C57 106.0(7) . . ?
O17 S5 C58 107.5(7) . . ?
C57 S5 C58 97.5(10) . . ?
O18 S6 C59 105.6(6) . . ?
O18 S6 C60 105.2(6) . . ?
C59 S6 C60 99.6(7) . . ?
C1 O1 La1 89.4(6) . . ?
C1 O2 La1 96.9(6) . . ?
C16 O3 La2 90.7(6) . 1_556 ?
C16 O4 La2 93.9(6) . 1_556 ?
C24 O5 La2 97.2(5) . . ?
C24 O6 La2 90.3(5) . . ?
C25 O7 La1 94.9(6) . . ?
C25 O8 La1 92.7(6) . . ?
C40 O9 La2 92.4(5) . 1_766 ?
C40 O10 La2 94.0(5) . 1_766 ?
C48 O11 La1 93.8(5) . 1_554 ?
C48 O12 La1 91.3(5) . 1_554 ?
S1 O13 La1 136.9(6) . . ?
S2 O14 La1 157.8(8) . . ?
S3 O15 La1 133.5(5) . . ?
S5 O17 La2 144.1(6) . . ?
S6 O18 La2 127.8(5) . . ?
C8 N1 C9 114.7(7) . . ?
C9 N2 C17 116.5(7) . . ?
C17 N3 C8 115.1(7) . . ?
C32 N4 C33 114.2(7) . . ?
C41 N5 C32 113.9(7) . . ?
C41 N6 C33 114.6(7) . . ?
O2 C1 O1 122.9(8) . . ?
O2 C1 C2 118.1(9) . . ?
O1 C1 C2 118.9(9) . . ?
O2 C1 La1 58.3(5) . . ?
O1 C1 La1 64.6(5) . . ?
C2 C1 La1 175.9(8) . . ?
C3 C2 C4 117.9(9) . . ?
C3 C2 C1 121.7(9) . . ?
C4 C2 C1 120.4(9) . . ?
C5 C3 C2 120.5(9) . . ?
C5 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C6 C4 C2 121.9(10) . . ?
C6 C4 H4 119.1 . . ?
C2 C4 H4 119.1 . . ?
C7 C5 C3 121.1(9) . . ?
C7 C5 H5 119.4 . . ?
C3 C5 H5 119.4 . . ?
C4 C6 C7 118.9(10) . . ?
C4 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C5 C7 C6 119.6(8) . . ?
C5 C7 C8 120.1(8) . . ?
C6 C7 C8 120.3(8) . . ?
N1 C8 N3 124.9(8) . . ?
N1 C8 C7 116.6(8) . . ?
N3 C8 C7 118.5(7) . . ?
N2 C9 N1 124.8(8) . . ?
N2 C9 C10 118.9(7) . . ?
N1 C9 C10 116.3(7) . . ?
C12 C10 C11 119.1(8) . . ?
C12 C10 C9 119.6(8) . . ?
C11 C10 C9 121.2(8) . . ?
C13 C11 C10 119.9(9) . . ?
C13 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C12 C14 120.3(9) . . ?
C10 C12 H12 119.9 . . ?
C14 C12 H12 119.9 . . ?
C15 C13 C11 121.2(9) . . ?
C15 C13 H13 119.4 . . ?
C11 C13 H13 119.4 . . ?
C15 C14 C12 120.5(8) . . ?
C15 C14 H14 119.7 . . ?
C12 C14 H14 119.7 . . ?
C14 C15 C13 118.9(8) . . ?
C14 C15 C16 120.9(8) . . ?
C13 C15 C16 120.1(8) . . ?
O4 C16 O3 124.1(8) . . ?
O4 C16 C15 118.2(8) . . ?
O3 C16 C15 117.7(8) . . ?
O4 C16 La2 61.0(5) . 1_556 ?
O3 C16 La2 63.9(5) . 1_556 ?
C15 C16 La2 167.6(7) . 1_556 ?
N3 C17 N2 124.0(8) . . ?
N3 C17 C18 118.8(8) . . ?
N2 C17 C18 117.3(7) . . ?
C19 C18 C20 118.7(8) . . ?
C19 C18 C17 119.6(8) . . ?
C20 C18 C17 121.7(8) . . ?
C18 C19 C21 120.5(9) . . ?
C18 C19 H19 119.8 . . ?
C21 C19 H19 119.8 . . ?
C22 C20 C18 120.2(8) . . ?
C22 C20 H20 119.9 . . ?
C18 C20 H20 119.9 . . ?
C23 C21 C19 120.7(8) . . ?
C23 C21 H21 119.6 . . ?
C19 C21 H21 119.6 . . ?
C20 C22 C23 120.4(8) . . ?
C20 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C21 C23 C22 119.4(8) . . ?
C21 C23 C24 119.3(8) . . ?
C22 C23 C24 121.3(8) . . ?
O5 C24 O6 122.8(8) . . ?
O5 C24 C23 117.9(8) . . ?
O6 C24 C23 119.2(8) . . ?
O5 C24 La2 58.3(4) . . ?
O6 C24 La2 64.5(5) . . ?
C23 C24 La2 175.6(7) . . ?
O8 C25 O7 121.8(8) . . ?
O8 C25 C26 118.8(8) . . ?
O7 C25 C26 119.3(8) . . ?
O8 C25 La1 62.3(5) . . ?
O7 C25 La1 60.1(5) . . ?
C26 C25 La1 173.2(8) . . ?
C28 C26 C27 120.1(8) . . ?
C28 C26 C25 119.5(8) . . ?
C27 C26 C25 120.5(8) . . ?
C29 C27 C26 120.2(8) . . ?
C29 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C28 C30 119.7(9) . . ?
C26 C28 H28 120.1 . . ?
C30 C28 H28 120.1 . . ?
C27 C29 C31 120.5(8) . . ?
C27 C29 H29 119.7 . . ?
C31 C29 H29 119.7 . . ?
C28 C30 C31 120.7(9) . . ?
C28 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C29 118.7(8) . . ?
C30 C31 C32 120.8(8) . . ?
C29 C31 C32 120.5(7) . . ?
N4 C32 N5 125.6(7) . . ?
N4 C32 C31 118.1(7) . . ?
N5 C32 C31 116.3(7) . . ?
N6 C33 N4 125.7(7) . . ?
N6 C33 C34 117.7(7) . . ?
N4 C33 C34 116.6(7) . . ?
C35 C34 C36 117.8(8) . . ?
C35 C34 C33 121.9(7) . . ?
C36 C34 C33 120.4(8) . . ?
C37 C35 C34 121.7(8) . . ?
C37 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C38 C36 C34 121.1(8) . . ?
C38 C36 H36 119.5 . . ?
C34 C36 H36 119.5 . . ?
C35 C37 C39 119.7(8) . . ?
C35 C37 H37 120.2 . . ?
C39 C37 H37 120.2 . . ?
C39 C38 C36 120.5(8) . . ?
C39 C38 H38 119.8 . . ?
C36 C38 H38 119.8 . . ?
C38 C39 C37 119.2(8) . . ?
C38 C39 C40 121.1(8) . . ?
C37 C39 C40 119.7(8) . . ?
O10 C40 O9 122.8(8) . . ?
O10 C40 C39 118.4(8) . . ?
O9 C40 C39 118.8(8) . . ?
O10 C40 La2 61.0(4) . 1_766 ?
O9 C40 La2 61.8(4) . 1_766 ?
C39 C40 La2 179.3(7) . 1_766 ?
N6 C41 N5 125.9(8) . . ?
N6 C41 C42 117.3(7) . . ?
N5 C41 C42 116.8(7) . . ?
C43 C42 C44 118.6(8) . . ?
C43 C42 C41 121.0(8) . . ?
C44 C42 C41 120.5(8) . . ?
C42 C43 C45 120.8(8) . . ?
C42 C43 H43 119.6 . . ?
C45 C43 H43 119.6 . . ?
C46 C44 C42 121.1(8) . . ?
C46 C44 H44 119.4 . . ?
C42 C44 H44 119.4 . . ?
C43 C45 C47 119.8(8) . . ?
C43 C45 H45 120.1 . . ?
C47 C45 H45 120.1 . . ?
C44 C46 C47 120.8(8) . . ?
C44 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C45 118.8(8) . . ?
C46 C47 C48 120.4(8) . . ?
C45 C47 C48 120.8(7) . . ?
O11 C48 O12 122.8(8) . . ?
O11 C48 C47 117.6(8) . . ?
O12 C48 C47 119.5(8) . . ?
O11 C48 La1 61.0(5) . 1_554 ?
O12 C48 La1 63.4(5) . 1_554 ?
C47 C48 La1 166.2(7) . 1_554 ?
C56 S4 C55 103.7(11) . . ?
C55' S4' C56' 112(3) . . ?
S4' C55' H55D 109.5 . . ?
S4' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
S4' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
S4' C56' H56D 109.5 . . ?
S4' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
S4' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O15 La1 O1 C1 63.3(6) . . . . ?
O14 La1 O1 C1 -82.1(7) . . . . ?
O13 La1 O1 C1 -153.8(6) . . . . ?
O2 La1 O1 C1 1.1(6) . . . . ?
O7 La1 O1 C1 -16.5(7) . . . . ?
O11 La1 O1 C1 138.3(6) 1_556 . . . ?
O8 La1 O1 C1 -74.0(12) . . . . ?
O12 La1 O1 C1 134.3(7) 1_556 . . . ?
C48 La1 O1 C1 139.5(6) 1_556 . . . ?
C25 La1 O1 C1 -32.6(8) . . . . ?
O15 La1 O2 C1 -116.3(8) . . . . ?
O14 La1 O2 C1 87.4(8) . . . . ?
O13 La1 O2 C1 34.8(10) . . . . ?
O7 La1 O2 C1 163.5(9) . . . . ?
O11 La1 O2 C1 -92.5(9) 1_556 . . . ?
O8 La1 O2 C1 160.4(7) . . . . ?
O12 La1 O2 C1 -47.9(9) 1_556 . . . ?
O1 La1 O2 C1 -1.2(7) . . . . ?
C48 La1 O2 C1 -61.2(9) 1_556 . . . ?
C25 La1 O2 C1 160.2(8) . . . . ?
O16 La2 O5 C24 74.6(6) . . . . ?
O18 La2 O5 C24 -77.1(6) . . . . ?
O17 La2 O5 C24 140.1(6) . . . . ?
O4 La2 O5 C24 48.6(13) 1_554 . . . ?
O10 La2 O5 C24 -140.9(6) 1_344 . . . ?
O9 La2 O5 C24 -152.4(7) 1_344 . . . ?
O3 La2 O5 C24 6.1(7) 1_554 . . . ?
O6 La2 O5 C24 -0.5(6) . . . . ?
C16 La2 O5 C24 19.5(8) 1_554 . . . ?
C40 La2 O5 C24 -146.8(6) 1_344 . . . ?
O16 La2 O6 C24 -90.9(6) . . . . ?
O18 La2 O6 C24 92.0(6) . . . . ?
O17 La2 O6 C24 -62.7(7) . . . . ?
O5 La2 O6 C24 0.5(6) . . . . ?
O4 La2 O6 C24 -165.9(6) 1_554 . . . ?
O10 La2 O6 C24 90.5(7) 1_344 . . . ?
O9 La2 O6 C24 31.2(7) 1_344 . . . ?
O3 La2 O6 C24 -173.3(7) 1_554 . . . ?
C16 La2 O6 C24 -167.3(6) 1_554 . . . ?
C40 La2 O6 C24 53.4(7) 1_344 . . . ?
O15 La1 O7 C25 110.0(8) . . . . ?
O14 La1 O7 C25 -88.1(8) . . . . ?
O13 La1 O7 C25 -38.3(9) . . . . ?
O2 La1 O7 C25 -172.1(8) . . . . ?
O11 La1 O7 C25 44.8(8) 1_556 . . . ?
O8 La1 O7 C25 4.5(7) . . . . ?
O12 La1 O7 C25 89.8(8) 1_556 . . . ?
O1 La1 O7 C25 -158.0(7) . . . . ?
C48 La1 O7 C25 56.4(9) 1_556 . . . ?
C1 La1 O7 C25 -165.2(7) . . . . ?
O15 La1 O8 C25 -74.4(8) . . . . ?
O14 La1 O8 C25 71.6(8) . . . . ?
O13 La1 O8 C25 143.4(8) . . . . ?
O2 La1 O8 C25 -0.6(9) . . . . ?
O7 La1 O8 C25 -4.5(7) . . . . ?
O11 La1 O8 C25 -145.1(8) 1_556 . . . ?
O12 La1 O8 C25 -148.6(7) 1_556 . . . ?
O1 La1 O8 C25 63.4(14) . . . . ?
C48 La1 O8 C25 -150.0(8) 1_556 . . . ?
C1 La1 O8 C25 14.0(11) . . . . ?
C50 S1 O13 La1 164.7(10) . . . . ?
C49 S1 O13 La1 -101.5(12) . . . . ?
O15 La1 O13 S1 126.8(8) . . . . ?
O14 La1 O13 S1 -59.0(9) . . . . ?
O2 La1 O13 S1 -3.6(12) . . . . ?
O7 La1 O13 S1 -109.6(9) . . . . ?
O11 La1 O13 S1 147.5(10) 1_556 . . . ?
O8 La1 O13 S1 -141.0(10) . . . . ?
O12 La1 O13 S1 94.8(10) 1_556 . . . ?
O1 La1 O13 S1 23.5(10) . . . . ?
C48 La1 O13 S1 121.1(10) 1_556 . . . ?
C25 La1 O13 S1 -125.6(9) . . . . ?
C1 La1 O13 S1 11.4(11) . . . . ?
C51 S2 O14 La1 108(2) . . . . ?
C52 S2 O14 La1 9(2) . . . . ?
O15 La1 O14 S2 -8(2) . . . . ?
O13 La1 O14 S2 178(2) . . . . ?
O2 La1 O14 S2 35(2) . . . . ?
O7 La1 O14 S2 -41(2) . . . . ?
O11 La1 O14 S2 -144.9(19) 1_556 . . . ?
O8 La1 O14 S2 -91(2) . . . . ?
O12 La1 O14 S2 140.8(18) 1_556 . . . ?
O1 La1 O14 S2 86(2) . . . . ?
C48 La1 O14 S2 178.2(18) 1_556 . . . ?
C25 La1 O14 S2 -67(2) . . . . ?
C1 La1 O14 S2 60(2) . . . . ?
C54 S3 O15 La1 -177.1(7) . . . . ?
C53 S3 O15 La1 80.2(9) . . . . ?
O14 La1 O15 S3 -141.5(7) . . . . ?
O13 La1 O15 S3 28.6(10) . . . . ?
O2 La1 O15 S3 173.9(7) . . . . ?
O7 La1 O15 S3 -109.5(7) . . . . ?
O11 La1 O15 S3 8.0(6) 1_556 . . . ?
O8 La1 O15 S3 -62.0(7) . . . . ?
O12 La1 O15 S3 60.2(7) 1_556 . . . ?
O1 La1 O15 S3 128.7(7) . . . . ?
C48 La1 O15 S3 34.0(7) 1_556 . . . ?
C25 La1 O15 S3 -86.0(7) . . . . ?
C1 La1 O15 S3 151.7(7) . . . . ?
C57 S5 O17 La2 -51.3(12) . . . . ?
C58 S5 O17 La2 52.1(12) . . . . ?
O16 La2 O17 S5 -94.2(10) . . . . ?
O18 La2 O17 S5 100.5(10) . . . . ?
O5 La2 O17 S5 -167.3(9) . . . . ?
O4 La2 O17 S5 -3.4(9) 1_554 . . . ?
O10 La2 O17 S5 71.6(9) 1_344 . . . ?
O9 La2 O17 S5 124.7(10) 1_344 . . . ?
O3 La2 O17 S5 -33.3(10) 1_554 . . . ?
O6 La2 O17 S5 -122.9(8) . . . . ?
C16 La2 O17 S5 -19.5(10) 1_554 . . . ?
C40 La2 O17 S5 97.7(9) 1_344 . . . ?
C24 La2 O17 S5 -149.2(8) . . . . ?
C59 S6 O18 La2 -174.9(7) . . . . ?
C60 S6 O18 La2 80.3(7) . . . . ?
O16 La2 O18 S6 -135.7(6) . . . . ?
O17 La2 O18 S6 19.5(9) . . . . ?
O5 La2 O18 S6 -80.2(6) . . . . ?
O4 La2 O18 S6 113.2(6) 1_554 . . . ?
O10 La2 O18 S6 48.3(5) 1_344 . . . ?
O9 La2 O18 S6 -4.7(5) 1_344 . . . ?
O3 La2 O18 S6 160.2(6) 1_554 . . . ?
O6 La2 O18 S6 -130.8(6) . . . . ?
C16 La2 O18 S6 138.2(6) 1_554 . . . ?
C40 La2 O18 S6 22.3(5) 1_344 . . . ?
C24 La2 O18 S6 -104.9(6) . . . . ?
La1 O2 C1 O1 2.2(13) . . . . ?
La1 O2 C1 C2 177.7(8) . . . . ?
La1 O1 C1 O2 -2.1(12) . . . . ?
La1 O1 C1 C2 -177.6(9) . . . . ?
O15 La1 C1 O2 60.1(8) . . . . ?
O14 La1 C1 O2 -88.2(8) . . . . ?
O13 La1 C1 O2 -153.5(8) . . . . ?
O7 La1 C1 O2 -16.0(8) . . . . ?
O11 La1 C1 O2 119.0(8) 1_556 . . . ?
O8 La1 C1 O2 -30.2(11) . . . . ?
O12 La1 C1 O2 135.1(8) 1_556 . . . ?
O1 La1 C1 O2 178.0(12) . . . . ?
C48 La1 C1 O2 132.2(8) 1_556 . . . ?
C25 La1 C1 O2 -23.3(9) . . . . ?
O15 La1 C1 O1 -117.8(6) . . . . ?
O14 La1 C1 O1 93.9(7) . . . . ?
O13 La1 C1 O1 28.5(7) . . . . ?
O2 La1 C1 O1 -178.0(12) . . . . ?
O7 La1 C1 O1 166.1(6) . . . . ?
O11 La1 C1 O1 -59.0(8) 1_556 . . . ?
O8 La1 C1 O1 151.9(6) . . . . ?
O12 La1 C1 O1 -42.8(6) 1_556 . . . ?
C48 La1 C1 O1 -45.8(7) 1_556 . . . ?
C25 La1 C1 O1 158.8(6) . . . . ?
O15 La1 C1 C2 31(10) . . . . ?
O14 La1 C1 C2 -118(10) . . . . ?
O13 La1 C1 C2 177(10) . . . . ?
O2 La1 C1 C2 -30(10) . . . . ?
O7 La1 C1 C2 -46(10) . . . . ?
O11 La1 C1 C2 89(10) 1_556 . . . ?
O8 La1 C1 C2 -60(10) . . . . ?
O12 La1 C1 C2 106(10) 1_556 . . . ?
O1 La1 C1 C2 148(10) . . . . ?
C48 La1 C1 C2 103(10) 1_556 . . . ?
C25 La1 C1 C2 -53(10) . . . . ?
O2 C1 C2 C3 -170.6(12) . . . . ?
O1 C1 C2 C3 5.1(17) . . . . ?
La1 C1 C2 C3 -142(9) . . . . ?
O2 C1 C2 C4 8.8(18) . . . . ?
O1 C1 C2 C4 -175.5(12) . . . . ?
La1 C1 C2 C4 37(10) . . . . ?
C4 C2 C3 C5 0.3(19) . . . . ?
C1 C2 C3 C5 179.7(11) . . . . ?
C3 C2 C4 C6 -2(2) . . . . ?
C1 C2 C4 C6 178.6(14) . . . . ?
C2 C3 C5 C7 2(2) . . . . ?
C2 C4 C6 C7 1(2) . . . . ?
C3 C5 C7 C6 -3(2) . . . . ?
C3 C5 C7 C8 177.8(11) . . . . ?
C4 C6 C7 C5 1(2) . . . . ?
C4 C6 C7 C8 -179.4(13) . . . . ?
C9 N1 C8 N3 0.5(15) . . . . ?
C9 N1 C8 C7 -178.2(9) . . . . ?
C17 N3 C8 N1 -3.4(15) . . . . ?
C17 N3 C8 C7 175.3(9) . . . . ?
C5 C7 C8 N1 16.5(16) . . . . ?
C6 C7 C8 N1 -162.7(12) . . . . ?
C5 C7 C8 N3 -162.3(11) . . . . ?
C6 C7 C8 N3 18.5(17) . . . . ?
C17 N2 C9 N1 -2.3(16) . . . . ?
C17 N2 C9 C10 177.1(9) . . . . ?
C8 N1 C9 N2 2.5(15) . . . . ?
C8 N1 C9 C10 -177.0(9) . . . . ?
N2 C9 C10 C12 18.8(15) . . . . ?
N1 C9 C10 C12 -161.7(10) . . . . ?
N2 C9 C10 C11 -158.5(11) . . . . ?
N1 C9 C10 C11 21.0(15) . . . . ?
C12 C10 C11 C13 0.2(19) . . . . ?
C9 C10 C11 C13 177.6(12) . . . . ?
C11 C10 C12 C14 -1.7(19) . . . . ?
C9 C10 C12 C14 -179.2(11) . . . . ?
C10 C11 C13 C15 0(2) . . . . ?
C10 C12 C14 C15 3.4(19) . . . . ?
C12 C14 C15 C13 -3.5(18) . . . . ?
C12 C14 C15 C16 178.4(11) . . . . ?
C11 C13 C15 C14 2(2) . . . . ?
C11 C13 C15 C16 -179.9(12) . . . . ?
La2 O4 C16 O3 -11.2(11) 1_556 . . . ?
La2 O4 C16 C15 165.9(7) 1_556 . . . ?
La2 O3 C16 O4 10.9(11) 1_556 . . . ?
La2 O3 C16 C15 -166.3(8) 1_556 . . . ?
C14 C15 C16 O4 11.3(15) . . . . ?
C13 C15 C16 O4 -166.9(11) . . . . ?
C14 C15 C16 O3 -171.4(11) . . . . ?
C13 C15 C16 O3 10.4(15) . . . . ?
C14 C15 C16 La2 94(3) . . . 1_556 ?
C13 C15 C16 La2 -84(3) . . . 1_556 ?
C8 N3 C17 N2 3.6(15) . . . . ?
C8 N3 C17 C18 -176.6(9) . . . . ?
C9 N2 C17 N3 -1.0(15) . . . . ?
C9 N2 C17 C18 179.2(9) . . . . ?
N3 C17 C18 C19 165.9(10) . . . . ?
N2 C17 C18 C19 -14.2(15) . . . . ?
N3 C17 C18 C20 -10.6(15) . . . . ?
N2 C17 C18 C20 169.3(10) . . . . ?
C20 C18 C19 C21 0.6(18) . . . . ?
C17 C18 C19 C21 -175.9(11) . . . . ?
C19 C18 C20 C22 1.7(17) . . . . ?
C17 C18 C20 C22 178.2(10) . . . . ?
C18 C19 C21 C23 -1.0(19) . . . . ?
C18 C20 C22 C23 -3.7(17) . . . . ?
C19 C21 C23 C22 -1.0(18) . . . . ?
C19 C21 C23 C24 177.5(11) . . . . ?
C20 C22 C23 C21 3.4(17) . . . . ?
C20 C22 C23 C24 -175.0(10) . . . . ?
La2 O5 C24 O6 1.0(11) . . . . ?
La2 O5 C24 C23 -177.3(7) . . . . ?
La2 O6 C24 O5 -0.9(10) . . . . ?
La2 O6 C24 C23 177.3(8) . . . . ?
C21 C23 C24 O5 -14.2(15) . . . . ?
C22 C23 C24 O5 164.1(10) . . . . ?
C21 C23 C24 O6 167.4(10) . . . . ?
C22 C23 C24 O6 -14.2(15) . . . . ?
C21 C23 C24 La2 -46(8) . . . . ?
C22 C23 C24 La2 133(8) . . . . ?
O16 La2 C24 O5 -99.6(6) . . . . ?
O18 La2 C24 O5 97.9(6) . . . . ?
O17 La2 C24 O5 -46.9(7) . . . . ?
O4 La2 C24 O5 -160.1(6) 1_554 . . . ?
O10 La2 C24 O5 55.4(8) 1_344 . . . ?
O9 La2 C24 O5 26.5(6) 1_344 . . . ?
O3 La2 C24 O5 -174.7(6) 1_554 . . . ?
O6 La2 C24 O5 179.1(10) . . . . ?
C16 La2 C24 O5 -166.5(6) 1_554 . . . ?
C40 La2 C24 O5 38.2(7) 1_344 . . . ?
O16 La2 C24 O6 81.3(6) . . . . ?
O18 La2 C24 O6 -81.1(6) . . . . ?
O17 La2 C24 O6 134.1(6) . . . . ?
O5 La2 C24 O6 -179.1(10) . . . . ?
O4 La2 C24 O6 20.8(8) 1_554 . . . ?
O10 La2 C24 O6 -123.7(6) 1_344 . . . ?
O9 La2 C24 O6 -152.6(6) 1_344 . . . ?
O3 La2 C24 O6 6.3(6) 1_554 . . . ?
C16 La2 C24 O6 14.4(7) 1_554 . . . ?
C40 La2 C24 O6 -140.9(6) 1_344 . . . ?
O16 La2 C24 C23 -67(8) . . . . ?
O18 La2 C24 C23 131(8) . . . . ?
O17 La2 C24 C23 -14(8) . . . . ?
O5 La2 C24 C23 33(8) . . . . ?
O4 La2 C24 C23 -127(8) 1_554 . . . ?
O10 La2 C24 C23 88(8) 1_344 . . . ?
O9 La2 C24 C23 59(8) 1_344 . . . ?
O3 La2 C24 C23 -142(8) 1_554 . . . ?
O6 La2 C24 C23 -148(8) . . . . ?
C16 La2 C24 C23 -134(8) 1_554 . . . ?
C40 La2 C24 C23 71(8) 1_344 . . . ?
La1 O8 C25 O7 8.4(13) . . . . ?
La1 O8 C25 C26 -172.4(9) . . . . ?
La1 O7 C25 O8 -8.6(13) . . . . ?
La1 O7 C25 C26 172.3(9) . . . . ?
O15 La1 C25 O8 105.4(8) . . . . ?
O14 La1 C25 O8 -103.4(8) . . . . ?
O13 La1 C25 O8 -38.8(8) . . . . ?
O2 La1 C25 O8 179.5(8) . . . . ?
O7 La1 C25 O8 171.8(13) . . . . ?
O11 La1 C25 O8 33.0(8) 1_556 . . . ?
O12 La1 C25 O8 45.5(10) 1_556 . . . ?
O1 La1 C25 O8 -154.8(7) . . . . ?
C48 La1 C25 O8 34.1(9) 1_556 . . . ?
C1 La1 C25 O8 -170.9(7) . . . . ?
O15 La1 C25 O7 -66.4(7) . . . . ?
O14 La1 C25 O7 84.9(8) . . . . ?
O13 La1 C25 O7 149.4(7) . . . . ?
O2 La1 C25 O7 7.7(8) . . . . ?
O11 La1 C25 O7 -138.8(7) 1_556 . . . ?
O8 La1 C25 O7 -171.8(13) . . . . ?
O12 La1 C25 O7 -126.3(7) 1_556 . . . ?
O1 La1 C25 O7 33.4(10) . . . . ?
C48 La1 C25 O7 -137.7(7) 1_556 . . . ?
C1 La1 C25 O7 17.3(9) . . . . ?
O15 La1 C25 C26 -153(6) . . . . ?
O14 La1 C25 C26 -2(6) . . . . ?
O13 La1 C25 C26 63(6) . . . . ?
O2 La1 C25 C26 -79(6) . . . . ?
O7 La1 C25 C26 -87(6) . . . . ?
O11 La1 C25 C26 134(6) 1_556 . . . ?
O8 La1 C25 C26 101(6) . . . . ?
O12 La1 C25 C26 147(6) 1_556 . . . ?
O1 La1 C25 C26 -53(6) . . . . ?
C48 La1 C25 C26 135(6) 1_556 . . . ?
C1 La1 C25 C26 -70(6) . . . . ?
O8 C25 C26 C28 171.6(12) . . . . ?
O7 C25 C26 C28 -9.2(17) . . . . ?
La1 C25 C26 C28 74(6) . . . . ?
O8 C25 C26 C27 -7.7(17) . . . . ?
O7 C25 C26 C27 171.5(11) . . . . ?
La1 C25 C26 C27 -105(6) . . . . ?
C28 C26 C27 C29 1.7(18) . . . . ?
C25 C26 C27 C29 -179.0(11) . . . . ?
C27 C26 C28 C30 -0.3(18) . . . . ?
C25 C26 C28 C30 -179.6(11) . . . . ?
C26 C27 C29 C31 -1.6(18) . . . . ?
C26 C28 C30 C31 -1.3(19) . . . . ?
C28 C30 C31 C29 1.4(18) . . . . ?
C28 C30 C31 C32 -178.7(11) . . . . ?
C27 C29 C31 C30 0.1(17) . . . . ?
C27 C29 C31 C32 -179.8(10) . . . . ?
C33 N4 C32 N5 -0.7(15) . . . . ?
C33 N4 C32 C31 -178.8(9) . . . . ?
C41 N5 C32 N4 0.6(15) . . . . ?
C41 N5 C32 C31 178.7(9) . . . . ?
C30 C31 C32 N4 175.0(10) . . . . ?
C29 C31 C32 N4 -5.1(15) . . . . ?
C30 C31 C32 N5 -3.2(15) . . . . ?
C29 C31 C32 N5 176.7(10) . . . . ?
C41 N6 C33 N4 -3.1(15) . . . . ?
C41 N6 C33 C34 177.5(9) . . . . ?
C32 N4 C33 N6 2.0(15) . . . . ?
C32 N4 C33 C34 -178.6(9) . . . . ?
N6 C33 C34 C35 -178.9(10) . . . . ?
N4 C33 C34 C35 1.6(15) . . . . ?
N6 C33 C34 C36 1.8(15) . . . . ?
N4 C33 C34 C36 -177.7(10) . . . . ?
C36 C34 C35 C37 -2.3(18) . . . . ?
C33 C34 C35 C37 178.4(11) . . . . ?
C35 C34 C36 C38 0.1(17) . . . . ?
C33 C34 C36 C38 179.4(11) . . . . ?
C34 C35 C37 C39 1.7(19) . . . . ?
C34 C36 C38 C39 2.6(19) . . . . ?
C36 C38 C39 C37 -3.2(19) . . . . ?
C36 C38 C39 C40 179.6(11) . . . . ?
C35 C37 C39 C38 1.1(18) . . . . ?
C35 C37 C39 C40 178.3(11) . . . . ?
La2 O10 C40 O9 -1.0(11) 1_766 . . . ?
La2 O10 C40 C39 179.8(8) 1_766 . . . ?
La2 O9 C40 O10 1.0(11) 1_766 . . . ?
La2 O9 C40 C39 -179.8(9) 1_766 . . . ?
C38 C39 C40 O10 6.4(17) . . . . ?
C37 C39 C40 O10 -170.7(11) . . . . ?
C38 C39 C40 O9 -172.9(11) . . . . ?
C37 C39 C40 O9 10.0(16) . . . . ?
C38 C39 C40 La2 25(79) . . . 1_766 ?
C37 C39 C40 La2 -152(78) . . . 1_766 ?
C33 N6 C41 N5 3.0(15) . . . . ?
C33 N6 C41 C42 -177.2(9) . . . . ?
C32 N5 C41 N6 -1.9(15) . . . . ?
C32 N5 C41 C42 178.4(9) . . . . ?
N6 C41 C42 C43 -179.3(11) . . . . ?
N5 C41 C42 C43 0.4(15) . . . . ?
N6 C41 C42 C44 -0.5(15) . . . . ?
N5 C41 C42 C44 179.3(10) . . . . ?
C44 C42 C43 C45 2.6(19) . . . . ?
C41 C42 C43 C45 -178.6(11) . . . . ?
C43 C42 C44 C46 -2.7(19) . . . . ?
C41 C42 C44 C46 178.5(11) . . . . ?
C42 C43 C45 C47 0(2) . . . . ?
C42 C44 C46 C47 1(2) . . . . ?
C44 C46 C47 C45 1.6(19) . . . . ?
C44 C46 C47 C48 -175.7(11) . . . . ?
C43 C45 C47 C46 -1.7(18) . . . . ?
C43 C45 C47 C48 175.7(11) . . . . ?
La1 O11 C48 O12 -14.8(11) 1_554 . . . ?
La1 O11 C48 C47 164.4(8) 1_554 . . . ?
La1 O12 C48 O11 14.5(11) 1_554 . . . ?
La1 O12 C48 C47 -164.7(8) 1_554 . . . ?
C46 C47 C48 O11 -5.8(15) . . . . ?
C45 C47 C48 O11 176.9(10) . . . . ?
C46 C47 C48 O12 173.5(11) . . . . ?
C45 C47 C48 O12 -3.8(16) . . . . ?
C46 C47 C48 La1 75(3) . . . 1_554 ?
C45 C47 C48 La1 -103(3) . . . 1_554 ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.075 0.931 0.652 27.8 -0.2
2 0.489 0.242 0.015 303.1 18.6
3 0.511 0.758 -0.015 303.2 19.1
4 0.925 0.069 0.348 27.8 0.7
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         3.584
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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_ce
_database_code_depnum_ccdc_archive 'CCDC 1470931'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H60 Ce2 N6 O18 S6'
_chemical_formula_weight         1625.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1339(6)
_cell_length_b                   16.3437(6)
_cell_length_c                   17.2177(6)
_cell_angle_alpha                111.1013(10)
_cell_angle_beta                 110.6951(10)
_cell_angle_gamma                96.1766(12)
_cell_volume                     3816.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.44

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34005
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.48
_reflns_number_total             17281
_reflns_number_gt                13114
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17281
_refine_ls_number_parameters     887
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.157
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.692855(16) 0.19002(2) 1.388995(17) 0.03084(10) Uani 1 1 d . . .
Ce2 Ce -0.308731(16) -0.322216(18) 0.362703(17) 0.02727(9) Uani 1 1 d . . .
S1 S 0.77363(18) 0.01014(16) 1.4525(2) 0.1178(11) Uani 1 1 d DU . .
S3 S 0.69019(13) 0.42633(12) 1.50427(11) 0.0585(4) Uani 1 1 d U A .
S5 S -0.34529(13) -0.55438(12) 0.17431(14) 0.0728(6) Uani 1 1 d . . .
S6 S -0.48207(11) -0.22192(12) 0.41834(12) 0.0572(4) Uani 1 1 d . . .
O1 O 0.5433(3) 0.0746(3) 1.3542(3) 0.0503(11) Uani 1 1 d . . .
O2 O 0.5309(3) 0.1475(3) 1.2677(3) 0.0645(14) Uani 1 1 d . . .
O3 O -0.2107(3) -0.1995(3) 1.3463(3) 0.0530(11) Uani 1 1 d . . .
O4 O -0.2949(3) -0.3215(3) 1.2197(3) 0.0491(11) Uani 1 1 d . . .
O5 O -0.2730(2) -0.3178(3) 0.5206(2) 0.0427(9) Uani 1 1 d . . .
O6 O -0.1865(3) -0.1993(3) 0.5286(2) 0.0463(10) Uani 1 1 d . . .
O7 O 0.7049(2) 0.2410(3) 1.2690(3) 0.0548(12) Uani 1 1 d . . .
O8 O 0.8374(2) 0.2618(3) 1.3789(3) 0.0544(12) Uani 1 1 d . . .
O9 O 1.5403(2) 0.5912(3) 1.3500(2) 0.0405(9) Uani 1 1 d . . .
O10 O 1.5283(2) 0.6257(3) 1.2345(2) 0.0430(9) Uani 1 1 d . . .
O11 O 0.8084(2) 0.3020(3) 0.5494(2) 0.0425(9) Uani 1 1 d . . .
O12 O 0.6849(2) 0.2258(3) 0.5458(2) 0.0490(11) Uani 1 1 d . . .
O13 O 0.7865(3) 0.1051(3) 1.4595(3) 0.0682(13) Uani 1 1 d D . .
O14 O 0.6928(4) 0.0532(4) 1.2632(4) 0.0861(17) Uani 1 1 d . . .
O15 O 0.6442(3) 0.3327(3) 1.4255(3) 0.0540(11) Uani 1 1 d . . .
O16 O -0.1620(2) -0.3647(3) 0.3934(3) 0.0546(11) Uani 1 1 d . . .
O17 O -0.3358(3) -0.4864(3) 0.2661(3) 0.0590(12) Uani 1 1 d . . .
O18 O -0.3871(3) -0.2061(3) 0.4174(3) 0.0518(10) Uani 1 1 d . . .
N1 N 0.0634(3) -0.1061(3) 1.1322(3) 0.0373(10) Uani 1 1 d . . .
N2 N -0.0715(3) -0.1699(3) 0.9935(3) 0.0382(11) Uani 1 1 d . . .
N3 N 0.0653(3) -0.0921(3) 1.0006(3) 0.0388(11) Uani 1 1 d . . .
N4 N 1.0652(3) 0.3976(3) 1.1481(3) 0.0345(10) Uani 1 1 d . . .
N5 N 0.9234(3) 0.3378(3) 1.0156(3) 0.0384(11) Uani 1 1 d . . .
N6 N 1.0569(3) 0.4070(3) 1.0114(3) 0.0367(10) Uani 1 1 d . . .
C1 C 0.4960(3) 0.0928(4) 1.2898(3) 0.0399(13) Uani 1 1 d . . .
C2 C 0.3942(3) 0.0502(4) 1.2392(4) 0.0418(13) Uani 1 1 d . A .
C3 C 0.3493(4) -0.0029(4) 1.2670(4) 0.0492(16) Uani 1 1 d . . .
H3 H 0.3831 -0.0113 1.3199 0.059 Uiso 1 1 calc R A .
C4 C 0.3432(4) 0.0611(5) 1.1625(4) 0.064(2) Uani 1 1 d . . .
H4 H 0.3730 0.0989 1.1438 0.077 Uiso 1 1 calc R A .
C5 C 0.2551(4) -0.0440(5) 1.2181(4) 0.0492(16) Uani 1 1 d . A .
H5 H 0.2247 -0.0790 1.2387 0.059 Uiso 1 1 calc R . .
C6 C 0.2511(4) 0.0196(5) 1.1123(4) 0.065(2) Uani 1 1 d . A .
H6 H 0.2184 0.0275 1.0587 0.078 Uiso 1 1 calc R . .
C7 C 0.2054(3) -0.0340(4) 1.1393(3) 0.0389(13) Uani 1 1 d . . .
C8 C 0.1060(3) -0.0790(4) 1.0881(3) 0.0356(12) Uani 1 1 d . A .
C9 C -0.0247(3) -0.1496(4) 1.0823(3) 0.0333(11) Uani 1 1 d . . .
C10 C -0.0766(3) -0.1775(4) 1.1295(3) 0.0334(11) Uani 1 1 d . . .
C11 C -0.0454(4) -0.1331(4) 1.2232(4) 0.0526(17) Uani 1 1 d . . .
H11 H 0.0105 -0.0859 1.2581 0.063 Uiso 1 1 calc R . .
C12 C -0.1582(4) -0.2453(4) 1.0799(3) 0.0471(15) Uani 1 1 d . . .
H12 H -0.1809 -0.2754 1.0150 0.057 Uiso 1 1 calc R . .
C13 C -0.0946(4) -0.1564(4) 1.2674(3) 0.0548(18) Uani 1 1 d . . .
H13 H -0.0716 -0.1258 1.3324 0.066 Uiso 1 1 calc R . .
C14 C -0.2073(4) -0.2699(4) 1.1223(4) 0.0479(15) Uani 1 1 d . . .
H14 H -0.2621 -0.3184 1.0870 0.057 Uiso 1 1 calc R . .
C15 C -0.1769(3) -0.2240(4) 1.2178(3) 0.0354(11) Uani 1 1 d . . .
C16 C -0.2307(3) -0.2494(3) 1.2643(3) 0.0330(11) Uani 1 1 d . . .
C17 C -0.0237(3) -0.1397(3) 0.9551(3) 0.0333(11) Uani 1 1 d . . .
C18 C -0.0726(3) -0.1619(4) 0.8566(3) 0.0356(12) Uani 1 1 d . . .
C19 C -0.1570(4) -0.2267(4) 0.8040(3) 0.0460(15) Uani 1 1 d . . .
H19 H -0.1844 -0.2543 0.8322 0.055 Uiso 1 1 calc R . .
C20 C -0.0342(4) -0.1220(4) 0.8134(3) 0.0416(14) Uani 1 1 d . . .
H20 H 0.0237 -0.0777 0.8481 0.050 Uiso 1 1 calc R . .
C21 C -0.2014(3) -0.2512(4) 0.7117(3) 0.0453(15) Uani 1 1 d . . .
H21 H -0.2595 -0.2952 0.6769 0.054 Uiso 1 1 calc R . .
C22 C -0.0799(4) -0.1467(4) 0.7205(4) 0.0444(14) Uani 1 1 d . . .
H22 H -0.0539 -0.1181 0.6920 0.053 Uiso 1 1 calc R . .
C23 C -0.1635(3) -0.2131(4) 0.6682(3) 0.0351(11) Uani 1 1 d . . .
C24 C -0.2108(3) -0.2444(4) 0.5654(3) 0.0346(11) Uani 1 1 d . . .
C25 C 0.7906(4) 0.2609(4) 1.3032(4) 0.0411(13) Uani 1 1 d . . .
C26 C 0.8391(3) 0.2861(4) 1.2506(3) 0.0350(11) Uani 1 1 d . A .
C27 C 0.9351(3) 0.3201(4) 1.2924(4) 0.0447(14) Uani 1 1 d . . .
H27 H 0.9700 0.3265 1.3528 0.054 Uiso 1 1 calc R A .
C28 C 0.7901(4) 0.2731(4) 1.1630(4) 0.0457(14) Uani 1 1 d . . .
H28 H 0.7252 0.2486 1.1347 0.055 Uiso 1 1 calc R A .
C29 C 0.9781(3) 0.3441(4) 1.2438(3) 0.0466(15) Uani 1 1 d . A .
H29 H 1.0427 0.3701 1.2724 0.056 Uiso 1 1 calc R . .
C30 C 0.8341(3) 0.2956(4) 1.1142(4) 0.0464(15) Uani 1 1 d . A .
H30 H 0.7992 0.2866 1.0529 0.056 Uiso 1 1 calc R . .
C31 C 0.9280(3) 0.3307(4) 1.1542(3) 0.0334(11) Uani 1 1 d . . .
C32 C 0.9745(3) 0.3576(4) 1.1034(3) 0.0320(11) Uani 1 1 d . A .
C33 C 1.1035(3) 0.4207(4) 1.0992(3) 0.0326(11) Uani 1 1 d . . .
C34 C 1.2024(3) 0.4653(4) 1.1436(3) 0.0340(11) Uani 1 1 d . . .
C35 C 1.2556(3) 0.4777(4) 1.2332(3) 0.0432(14) Uani 1 1 d . . .
H35 H 1.2274 0.4586 1.2660 0.052 Uiso 1 1 calc R . .
C36 C 1.2447(3) 0.4939(4) 1.0963(3) 0.0413(14) Uani 1 1 d . . .
H36 H 1.2093 0.4852 1.0352 0.050 Uiso 1 1 calc R . .
C37 C 1.3485(3) 0.5175(4) 1.2736(3) 0.0433(14) Uani 1 1 d . . .
H37 H 1.3845 0.5253 1.3342 0.052 Uiso 1 1 calc R . .
C38 C 1.3414(3) 0.5364(4) 1.1399(4) 0.0476(15) Uani 1 1 d . . .
H38 H 1.3711 0.5571 1.1090 0.057 Uiso 1 1 calc R . .
C39 C 1.3902(3) 0.5462(4) 1.2273(3) 0.0348(11) Uani 1 1 d . . .
C40 C 1.4940(3) 0.5901(3) 1.2735(3) 0.0328(11) Uani 1 1 d . . .
C41 C 0.9679(3) 0.3652(4) 0.9736(3) 0.0341(11) Uani 1 1 d . . .
C42 C 0.9150(3) 0.3444(4) 0.8753(3) 0.0350(11) Uani 1 1 d . . .
C43 C 0.8222(4) 0.3009(5) 0.8311(4) 0.0504(17) Uani 1 1 d . . .
H43 H 0.7915 0.2858 0.8641 0.060 Uiso 1 1 calc R . .
C44 C 0.9575(4) 0.3692(5) 0.8276(4) 0.0506(17) Uani 1 1 d . . .
H44 H 1.0208 0.4015 0.8583 0.061 Uiso 1 1 calc R . .
C45 C 0.7728(4) 0.2787(5) 0.7374(4) 0.0509(16) Uani 1 1 d . . .
H45 H 0.7092 0.2476 0.7069 0.061 Uiso 1 1 calc R . .
C46 C 0.9093(4) 0.3478(5) 0.7354(4) 0.0510(17) Uani 1 1 d . . .
H46 H 0.9401 0.3645 0.7032 0.061 Uiso 1 1 calc R . .
C47 C 0.8168(3) 0.3023(4) 0.6897(3) 0.0323(11) Uani 1 1 d . . .
C48 C 0.7667(3) 0.2756(4) 0.5898(3) 0.0366(12) Uani 1 1 d . . .
C53 C 0.7692(5) 0.4788(6) 1.4742(7) 0.093(3) Uani 1 1 d U . .
H53A H 0.8220 0.4529 1.4831 0.140 Uiso 1 1 calc R A .
H53B H 0.7905 0.5445 1.5133 0.140 Uiso 1 1 calc R . .
H53C H 0.7386 0.4679 1.4097 0.140 Uiso 1 1 calc R . .
C54 C 0.6087(5) 0.4886(5) 1.4838(5) 0.0671(19) Uani 1 1 d U . .
H54A H 0.5952 0.4902 1.4243 0.101 Uiso 1 1 calc R A .
H54B H 0.6334 0.5509 1.5325 0.101 Uiso 1 1 calc R . .
H54C H 0.5520 0.4593 1.4831 0.101 Uiso 1 1 calc R . .
C57 C -0.4304(6) -0.5334(6) 0.0905(6) 0.106(3) Uani 1 1 d . . .
H57A H -0.4904 -0.5511 0.0905 0.159 Uiso 1 1 calc R . .
H57B H -0.4329 -0.5690 0.0298 0.159 Uiso 1 1 calc R . .
H57C H -0.4149 -0.4684 0.1049 0.159 Uiso 1 1 calc R . .
C58 C -0.2473(6) -0.5148(6) 0.1585(6) 0.095(3) Uani 1 1 d . . .
H58A H -0.2432 -0.4524 0.1643 0.143 Uiso 1 1 calc R . .
H58B H -0.2536 -0.5545 0.0973 0.143 Uiso 1 1 calc R . .
H58C H -0.1914 -0.5157 0.2052 0.143 Uiso 1 1 calc R . .
C59 C -0.5008(5) -0.1123(5) 0.4554(6) 0.075(2) Uani 1 1 d . . .
H59A H -0.4514 -0.0720 0.5159 0.112 Uiso 1 1 calc R . .
H59B H -0.5601 -0.1168 0.4595 0.112 Uiso 1 1 calc R . .
H59C H -0.5013 -0.0874 0.4113 0.112 Uiso 1 1 calc R . .
C60 C -0.4638(5) -0.2395(5) 0.5203(5) 0.0683(19) Uani 1 1 d . . .
H60A H -0.4472 -0.2969 0.5129 0.102 Uiso 1 1 calc R . .
H60B H -0.5204 -0.2421 0.5296 0.102 Uiso 1 1 calc R . .
H60C H -0.4139 -0.1890 0.5736 0.102 Uiso 1 1 calc R . .
S4 S -0.06703(11) -0.33061(14) 0.46646(13) 0.0658(5) Uani 1 1 d U . .
S2 S 0.6692(3) -0.0120(2) 1.1719(2) 0.0961(15) Uani 0.751(7) 1 d PU A 1
C49 C 0.7541(12) 0.0227(12) 1.5587(12) 0.179(6) Uani 0.851(12) 1 d PU B 1
H49A H 0.8110 0.0592 1.6140 0.269 Uiso 0.851(12) 1 calc PR B 1
H49B H 0.7360 -0.0377 1.5563 0.269 Uiso 0.851(12) 1 calc PR B 1
H49C H 0.7052 0.0531 1.5604 0.269 Uiso 0.851(12) 1 calc PR B 1
C50 C 0.8760(8) -0.0053(9) 1.5025(10) 0.106(3) Uani 0.851(12) 1 d PU B 1
H50A H 0.9092 -0.0097 1.4638 0.159 Uiso 0.851(12) 1 calc PR B 1
H50B H 0.8676 -0.0615 1.5105 0.159 Uiso 0.851(12) 1 calc PR B 1
H50C H 0.9115 0.0464 1.5626 0.159 Uiso 0.851(12) 1 calc PR B 1
C51 C 0.7719(12) -0.0063(13) 1.1543(12) 0.140(6) Uani 0.751(7) 1 d PU A 1
H51A H 0.7623 0.0060 1.1006 0.210 Uiso 0.751(7) 1 d PR A 1
H51B H 0.7872 -0.0646 1.1440 0.210 Uiso 0.751(7) 1 d PR A 1
H51C H 0.8225 0.0424 1.2087 0.210 Uiso 0.751(7) 1 d PR A 1
C52 C 0.6249(13) 0.0339(14) 1.0910(13) 0.135(7) Uani 0.751(7) 1 d PU A 1
H52A H 0.6455 0.1006 1.1231 0.203 Uiso 0.751(7) 1 d PR A 1
H52B H 0.5575 0.0140 1.0629 0.203 Uiso 0.751(7) 1 d PR A 1
H52C H 0.6472 0.0131 1.0431 0.203 Uiso 0.751(7) 1 d PR A 1
S2' S 0.7210(8) 0.0517(9) 1.1829(8) 0.101(5) Uani 0.249(7) 1 d PU A 2
C49' C 0.6650(18) 0.004(4) 1.438(4) 0.087(10) Uani 0.149(12) 1 d PDU B 2
H49D H 0.6426 0.0575 1.4516 0.130 Uiso 0.149(12) 1 d PR B 2
H49E H 0.6422 -0.0347 1.4603 0.130 Uiso 0.149(12) 1 d PR B 2
H49F H 0.6442 -0.0276 1.3726 0.130 Uiso 0.149(12) 1 d PR B 2
C50' C 0.883(2) 0.017(4) 1.521(4) 0.075(17) Uani 0.149(12) 1 d PDU B 2
H50D H 0.9272 -0.0054 1.4994 0.113 Uiso 0.149(12) 1 d PR B 2
H50E H 0.8708 -0.0139 1.5552 0.113 Uiso 0.149(12) 1 d PR B 2
H50F H 0.9067 0.0811 1.5590 0.113 Uiso 0.149(12) 1 d PR B 2
C51' C 0.732(2) -0.067(2) 1.149(2) 0.083(10) Uani 0.249(7) 1 d PU A 2
H51D H 0.7815 -0.0702 1.2004 0.124 Uiso 0.249(7) 1 d PR A 2
H51E H 0.7474 -0.0847 1.0959 0.124 Uiso 0.249(7) 1 d PR A 2
H51F H 0.6743 -0.1089 1.1328 0.124 Uiso 0.249(7) 1 d PR A 2
C52' C 0.591(2) 0.031(3) 1.102(2) 0.058(8) Uani 0.249(7) 1 d PU A 2
H52D H 0.5512 0.0115 1.1279 0.087 Uiso 0.249(7) 1 d PR A 2
H52E H 0.5754 -0.0164 1.0409 0.087 Uiso 0.249(7) 1 d PR A 2
H52F H 0.5806 0.0876 1.0976 0.087 Uiso 0.249(7) 1 d PR A 2
C55 C -0.0087(5) -0.2366(5) 0.4632(6) 0.081(2) Uani 1 1 d U . .
H55A H -0.0161 -0.2516 0.4002 0.121 Uiso 1 1 calc R . .
H55B H 0.0568 -0.2203 0.5039 0.121 Uiso 1 1 calc R . .
H55C H -0.0340 -0.1851 0.4836 0.121 Uiso 1 1 calc R . .
C56 C -0.0112(4) -0.4130(5) 0.4254(5) 0.069(2) Uani 1 1 d U . .
H56A H -0.0402 -0.4717 0.4204 0.104 Uiso 1 1 calc R . .
H56B H 0.0539 -0.3934 0.4683 0.104 Uiso 1 1 calc R . .
H56C H -0.0164 -0.4196 0.3649 0.104 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O13 2.460(5) . ?
Ce1 O15 2.478(4) . ?
Ce1 O14 2.491(5) . ?
Ce1 O2 2.526(4) . ?
Ce1 O11 2.538(4) 1_556 ?
Ce1 O7 2.547(4) . ?
Ce1 O8 2.586(4) . ?
Ce1 O12 2.603(4) 1_556 ?
Ce1 O1 2.632(4) . ?
Ce1 C25 2.915(5) . ?
Ce1 C48 2.929(5) 1_556 ?
Ce1 C1 2.942(5) . ?
Ce2 O16 2.470(4) . ?
Ce2 O18 2.482(4) . ?
Ce2 O17 2.486(4) . ?
Ce2 O5 2.543(3) . ?
Ce2 O4 2.554(4) 1_554 ?
Ce2 O10 2.564(3) 1_344 ?
Ce2 O9 2.576(3) 1_344 ?
Ce2 O3 2.578(4) 1_554 ?
Ce2 O6 2.668(4) . ?
Ce2 C16 2.918(5) 1_554 ?
Ce2 C40 2.920(4) 1_344 ?
Ce2 C24 2.961(5) . ?
S1 O13 1.498(5) . ?
S1 C50 1.665(10) . ?
S1 C49' 1.67(2) . ?
S1 C50' 1.702(19) . ?
S1 C49 1.907(17) . ?
S3 O15 1.510(4) . ?
S3 C54 1.763(7) . ?
S3 C53 1.784(8) . ?
S5 O17 1.511(5) . ?
S5 C57 1.773(9) . ?
S5 C58 1.790(9) . ?
S6 O18 1.533(4) . ?
S6 C59 1.772(7) . ?
S6 C60 1.807(7) . ?
O1 C1 1.260(7) . ?
O2 C1 1.246(7) . ?
O3 C16 1.247(6) . ?
O3 Ce2 2.578(4) 1_556 ?
O4 C16 1.255(6) . ?
O4 Ce2 2.554(4) 1_556 ?
O5 C24 1.252(6) . ?
O6 C24 1.243(6) . ?
O7 C25 1.246(6) . ?
O8 C25 1.249(6) . ?
O9 C40 1.256(6) . ?
O9 Ce2 2.577(3) 1_766 ?
O10 C40 1.254(6) . ?
O10 Ce2 2.564(3) 1_766 ?
O11 C48 1.269(6) . ?
O11 Ce1 2.538(3) 1_554 ?
O12 C48 1.262(6) . ?
O12 Ce1 2.603(4) 1_554 ?
O14 S2 1.426(6) . ?
O14 S2' 1.592(12) . ?
O16 S4 1.479(4) . ?
N1 C9 1.321(6) . ?
N1 C8 1.340(6) . ?
N2 C9 1.334(6) . ?
N2 C17 1.339(6) . ?
N3 C8 1.336(6) . ?
N3 C17 1.344(6) . ?
N4 C33 1.335(6) . ?
N4 C32 1.340(6) . ?
N5 C41 1.330(6) . ?
N5 C32 1.334(6) . ?
N6 C41 1.327(6) . ?
N6 C33 1.347(6) . ?
C1 C2 1.499(7) . ?
C2 C4 1.372(8) . ?
C2 C3 1.384(8) . ?
C3 C5 1.393(7) . ?
C3 H3 0.9500 . ?
C4 C6 1.367(7) . ?
C4 H4 0.9500 . ?
C5 C7 1.388(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.473(6) . ?
C9 C10 1.496(6) . ?
C10 C11 1.374(7) . ?
C10 C12 1.378(7) . ?
C11 C13 1.388(7) . ?
C11 H11 0.9500 . ?
C12 C14 1.369(7) . ?
C12 H12 0.9500 . ?
C13 C15 1.383(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.489(6) . ?
C16 Ce2 2.918(5) 1_556 ?
C17 C18 1.475(6) . ?
C18 C19 1.388(6) . ?
C18 C20 1.396(7) . ?
C19 C21 1.369(7) . ?
C19 H19 0.9500 . ?
C20 C22 1.379(7) . ?
C20 H20 0.9500 . ?
C21 C23 1.379(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.512(6) . ?
C25 C26 1.517(7) . ?
C26 C28 1.355(7) . ?
C26 C27 1.401(7) . ?
C27 C29 1.386(7) . ?
C27 H27 0.9500 . ?
C28 C30 1.391(7) . ?
C28 H28 0.9500 . ?
C29 C31 1.385(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.481(6) . ?
C33 C34 1.466(6) . ?
C34 C36 1.395(7) . ?
C34 C35 1.399(7) . ?
C35 C37 1.372(7) . ?
C35 H35 0.9500 . ?
C36 C38 1.430(6) . ?
C36 H36 0.9500 . ?
C37 C39 1.374(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.530(6) . ?
C40 Ce2 2.920(4) 1_766 ?
C41 C42 1.487(6) . ?
C42 C44 1.374(7) . ?
C42 C43 1.380(7) . ?
C43 C45 1.406(7) . ?
C43 H43 0.9500 . ?
C44 C46 1.385(7) . ?
C44 H44 0.9500 . ?
C45 C47 1.381(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.484(6) . ?
C48 Ce1 2.929(5) 1_554 ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
S4 C55 1.742(7) . ?
S4 C56 1.775(7) . ?
S2 C52 1.784(19) . ?
S2 C51 1.785(17) . ?
S2 H51F 1.5051 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.8459 . ?
C50 H50E 0.9968 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51E 1.2203 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52E 0.9587 . ?
C52 H52F 1.1882 . ?
S2' C51' 1.87(4) . ?
S2' C52' 1.98(3) . ?
S2' H51A 1.7392 . ?
S2' H51C 1.5775 . ?
S2' H52A 1.7603 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C51' H51B 0.9184 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52A 1.2108 . ?
C52' H52B 0.6295 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Ce1 O15 142.88(15) . . ?
O13 Ce1 O14 72.06(19) . . ?
O15 Ce1 O14 144.78(17) . . ?
O13 Ce1 O2 133.81(16) . . ?
O15 Ce1 O2 74.93(16) . . ?
O14 Ce1 O2 78.8(2) . . ?
O13 Ce1 O11 72.11(15) . 1_556 ?
O15 Ce1 O11 72.91(14) . 1_556 ?
O14 Ce1 O11 136.02(18) . 1_556 ?
O2 Ce1 O11 145.20(16) . 1_556 ?
O13 Ce1 O7 127.95(16) . . ?
O15 Ce1 O7 76.78(16) . . ?
O14 Ce1 O7 73.57(18) . . ?
O2 Ce1 O7 73.57(13) . . ?
O11 Ce1 O7 111.02(13) 1_556 . ?
O13 Ce1 O8 86.98(16) . . ?
O15 Ce1 O8 93.35(15) . . ?
O14 Ce1 O8 82.20(18) . . ?
O2 Ce1 O8 123.89(13) . . ?
O11 Ce1 O8 71.28(12) 1_556 . ?
O7 Ce1 O8 50.43(12) . . ?
O13 Ce1 O12 73.06(16) . 1_556 ?
O15 Ce1 O12 75.43(15) . 1_556 ?
O14 Ce1 O12 135.92(17) . 1_556 ?
O2 Ce1 O12 108.09(14) . 1_556 ?
O11 Ce1 O12 50.71(11) 1_556 1_556 ?
O7 Ce1 O12 150.51(16) . 1_556 ?
O8 Ce1 O12 121.82(11) . 1_556 ?
O13 Ce1 O1 89.36(15) . . ?
O15 Ce1 O1 100.05(15) . . ?
O14 Ce1 O1 80.03(18) . . ?
O2 Ce1 O1 50.22(13) . . ?
O11 Ce1 O1 123.96(12) 1_556 . ?
O7 Ce1 O1 121.42(12) . . ?
O8 Ce1 O1 162.13(14) . . ?
O12 Ce1 O1 73.46(12) 1_556 . ?
O13 Ce1 C25 107.07(18) . . ?
O15 Ce1 C25 86.37(16) . . ?
O14 Ce1 C25 74.74(18) . . ?
O2 Ce1 C25 98.55(15) . . ?
O11 Ce1 C25 92.38(13) 1_556 . ?
O7 Ce1 C25 25.23(14) . . ?
O8 Ce1 C25 25.34(13) . . ?
O12 Ce1 C25 142.07(14) 1_556 . ?
O1 Ce1 C25 143.48(14) . . ?
O13 Ce1 C48 67.43(17) . 1_556 ?
O15 Ce1 C48 75.67(15) . 1_556 ?
O14 Ce1 C48 139.48(18) . 1_556 ?
O2 Ce1 C48 130.78(16) . 1_556 ?
O11 Ce1 C48 25.57(12) 1_556 1_556 ?
O7 Ce1 C48 134.68(15) . 1_556 ?
O8 Ce1 C48 96.32(13) . 1_556 ?
O12 Ce1 C48 25.52(12) 1_556 1_556 ?
O1 Ce1 C48 98.40(13) . 1_556 ?
C25 Ce1 C48 117.94(14) . 1_556 ?
O13 Ce1 C1 112.47(17) . . ?
O15 Ce1 C1 86.86(16) . . ?
O14 Ce1 C1 78.64(18) . . ?
O2 Ce1 C1 24.87(15) . . ?
O11 Ce1 C1 139.43(13) 1_556 . ?
O7 Ce1 C1 97.44(14) . . ?
O8 Ce1 C1 146.45(13) . . ?
O12 Ce1 C1 90.73(13) 1_556 . ?
O1 Ce1 C1 25.36(14) . . ?
C25 Ce1 C1 121.66(15) . . ?
C48 Ce1 C1 116.08(14) 1_556 . ?
O16 Ce2 O18 145.77(13) . . ?
O16 Ce2 O17 69.32(14) . . ?
O18 Ce2 O17 143.14(14) . . ?
O16 Ce2 O5 80.27(14) . . ?
O18 Ce2 O5 80.86(14) . . ?
O17 Ce2 O5 102.52(14) . . ?
O16 Ce2 O4 84.24(14) . 1_554 ?
O18 Ce2 O4 109.54(14) . 1_554 ?
O17 Ce2 O4 77.16(15) . 1_554 ?
O5 Ce2 O4 163.45(13) . 1_554 ?
O16 Ce2 O10 139.76(14) . 1_344 ?
O18 Ce2 O10 74.16(14) . 1_344 ?
O17 Ce2 O10 73.83(14) . 1_344 ?
O5 Ce2 O10 123.92(11) . 1_344 ?
O4 Ce2 O10 72.19(11) 1_554 1_344 ?
O16 Ce2 O9 127.43(14) . 1_344 ?
O18 Ce2 O9 73.33(13) . 1_344 ?
O17 Ce2 O9 72.47(14) . 1_344 ?
O5 Ce2 O9 74.24(11) . 1_344 ?
O4 Ce2 O9 120.51(11) 1_554 1_344 ?
O10 Ce2 O9 50.84(11) 1_344 1_344 ?
O16 Ce2 O3 78.22(15) . 1_554 ?
O18 Ce2 O3 86.86(14) . 1_554 ?
O17 Ce2 O3 120.34(14) . 1_554 ?
O5 Ce2 O3 119.86(11) . 1_554 ?
O4 Ce2 O3 50.35(11) 1_554 1_554 ?
O10 Ce2 O3 108.08(13) 1_344 1_554 ?
O9 Ce2 O3 153.97(15) 1_344 1_554 ?
O16 Ce2 O6 72.39(14) . . ?
O18 Ce2 O6 73.60(14) . . ?
O17 Ce2 O6 136.09(14) . . ?
O5 Ce2 O6 49.68(11) . . ?
O4 Ce2 O6 119.56(11) 1_554 . ?
O10 Ce2 O6 147.76(14) 1_344 . ?
O9 Ce2 O6 117.91(11) 1_344 . ?
O3 Ce2 O6 70.33(11) 1_554 . ?
O16 Ce2 C16 77.31(15) . 1_554 ?
O18 Ce2 C16 101.53(14) . 1_554 ?
O17 Ce2 C16 97.52(15) . 1_554 ?
O5 Ce2 C16 142.19(12) . 1_554 ?
O4 Ce2 C16 25.41(12) 1_554 1_554 ?
O10 Ce2 C16 92.27(12) 1_344 1_554 ?
O9 Ce2 C16 143.04(12) 1_344 1_554 ?
O3 Ce2 C16 25.28(12) 1_554 1_554 ?
O6 Ce2 C16 94.28(12) . 1_554 ?
O16 Ce2 C40 139.19(14) . 1_344 ?
O18 Ce2 C40 72.15(14) . 1_344 ?
O17 Ce2 C40 71.07(15) . 1_344 ?
O5 Ce2 C40 99.20(13) . 1_344 ?
O4 Ce2 C40 96.32(13) 1_554 1_344 ?
O10 Ce2 C40 25.38(12) 1_344 1_344 ?
O9 Ce2 C40 25.46(12) 1_344 1_344 ?
O3 Ce2 C40 132.06(14) 1_554 1_344 ?
O6 Ce2 C40 136.85(13) . 1_344 ?
C16 Ce2 C40 117.62(13) 1_554 1_344 ?
O16 Ce2 C24 74.83(15) . . ?
O18 Ce2 C24 76.04(15) . . ?
O17 Ce2 C24 121.02(15) . . ?
O5 Ce2 C24 24.85(12) . . ?
O4 Ce2 C24 143.07(12) 1_554 . ?
O10 Ce2 C24 140.77(13) 1_344 . ?
O9 Ce2 C24 96.28(12) 1_344 . ?
O3 Ce2 C24 95.07(13) 1_554 . ?
O6 Ce2 C24 24.82(12) . . ?
C16 Ce2 C24 118.41(13) 1_554 . ?
C40 Ce2 C24 119.42(14) 1_344 . ?
O13 S1 C50 109.1(5) . . ?
O13 S1 C49' 90.2(19) . . ?
C50 S1 C49' 151(2) . . ?
O13 S1 C50' 99.9(17) . . ?
C50 S1 C50' 12(2) . . ?
C49' S1 C50' 149(3) . . ?
O13 S1 C49 102.7(6) . . ?
C50 S1 C49 88.4(8) . . ?
C49' S1 C49 66(2) . . ?
C50' S1 C49 83(2) . . ?
O15 S3 C54 104.3(3) . . ?
O15 S3 C53 104.4(4) . . ?
C54 S3 C53 97.7(4) . . ?
O17 S5 C57 105.7(4) . . ?
O17 S5 C58 107.1(3) . . ?
C57 S5 C58 98.6(5) . . ?
O18 S6 C59 104.8(3) . . ?
O18 S6 C60 105.2(3) . . ?
C59 S6 C60 98.9(4) . . ?
C1 O1 Ce1 91.2(3) . . ?
C1 O2 Ce1 96.6(3) . . ?
C16 O3 Ce2 92.8(3) . 1_556 ?
C16 O4 Ce2 93.7(3) . 1_556 ?
C24 O5 Ce2 96.6(3) . . ?
C24 O6 Ce2 90.9(3) . . ?
C25 O7 Ce1 94.2(3) . . ?
C25 O8 Ce1 92.2(3) . . ?
C40 O9 Ce2 92.7(3) . 1_766 ?
C40 O10 Ce2 93.4(3) . 1_766 ?
C48 O11 Ce1 94.7(3) . 1_554 ?
C48 O12 Ce1 91.9(3) . 1_554 ?
S1 O13 Ce1 136.8(3) . . ?
S2 O14 S2' 45.4(4) . . ?
S2 O14 Ce1 158.6(4) . . ?
S2' O14 Ce1 126.8(6) . . ?
S3 O15 Ce1 132.1(2) . . ?
S4 O16 Ce2 138.8(3) . . ?
S5 O17 Ce2 144.4(3) . . ?
S6 O18 Ce2 127.8(2) . . ?
C9 N1 C8 115.0(4) . . ?
C9 N2 C17 115.4(4) . . ?
C8 N3 C17 115.5(4) . . ?
C33 N4 C32 115.2(4) . . ?
C41 N5 C32 115.1(4) . . ?
C41 N6 C33 115.3(4) . . ?
O2 C1 O1 122.0(5) . . ?
O2 C1 C2 118.0(5) . . ?
O1 C1 C2 120.0(5) . . ?
O2 C1 Ce1 58.5(3) . . ?
O1 C1 Ce1 63.4(3) . . ?
C2 C1 Ce1 175.4(4) . . ?
C4 C2 C3 118.1(5) . . ?
C4 C2 C1 120.8(5) . . ?
C3 C2 C1 121.1(5) . . ?
C2 C3 C5 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C5 C3 H3 119.7 . . ?
C6 C4 C2 122.2(5) . . ?
C6 C4 H4 118.9 . . ?
C2 C4 H4 118.9 . . ?
C7 C5 C3 120.2(5) . . ?
C7 C5 H5 119.9 . . ?
C3 C5 H5 119.9 . . ?
C4 C6 C7 120.1(5) . . ?
C4 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C5 118.6(5) . . ?
C6 C7 C8 122.1(5) . . ?
C5 C7 C8 119.3(5) . . ?
N3 C8 N1 124.7(4) . . ?
N3 C8 C7 118.1(4) . . ?
N1 C8 C7 117.2(4) . . ?
N1 C9 N2 125.6(4) . . ?
N1 C9 C10 117.2(4) . . ?
N2 C9 C10 117.3(4) . . ?
C11 C10 C12 118.9(4) . . ?
C11 C10 C9 120.2(4) . . ?
C12 C10 C9 120.9(4) . . ?
C10 C11 C13 120.7(5) . . ?
C10 C11 H11 119.7 . . ?
C13 C11 H11 119.7 . . ?
C14 C12 C10 121.3(5) . . ?
C14 C12 H12 119.3 . . ?
C10 C12 H12 119.3 . . ?
C15 C13 C11 120.6(5) . . ?
C15 C13 H13 119.7 . . ?
C11 C13 H13 119.7 . . ?
C12 C14 C15 120.3(5) . . ?
C12 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C13 C15 C14 118.1(5) . . ?
C13 C15 C16 121.2(4) . . ?
C14 C15 C16 120.6(4) . . ?
O3 C16 O4 121.5(4) . . ?
O3 C16 C15 119.7(4) . . ?
O4 C16 C15 118.8(4) . . ?
O3 C16 Ce2 61.9(3) . 1_556 ?
O4 C16 Ce2 60.9(3) . 1_556 ?
C15 C16 Ce2 167.8(4) . 1_556 ?
N2 C17 N3 123.8(4) . . ?
N2 C17 C18 117.1(4) . . ?
N3 C17 C18 119.1(4) . . ?
C19 C18 C20 118.4(4) . . ?
C19 C18 C17 119.9(4) . . ?
C20 C18 C17 121.7(4) . . ?
C21 C19 C18 120.7(5) . . ?
C21 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C22 C20 C18 120.4(5) . . ?
C22 C20 H20 119.8 . . ?
C18 C20 H20 119.8 . . ?
C19 C21 C23 121.3(5) . . ?
C19 C21 H21 119.4 . . ?
C23 C21 H21 119.4 . . ?
C20 C22 C23 120.6(5) . . ?
C20 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C21 C23 C22 118.6(5) . . ?
C21 C23 C24 120.7(4) . . ?
C22 C23 C24 120.7(4) . . ?
O6 C24 O5 122.9(4) . . ?
O6 C24 C23 120.5(4) . . ?
O5 C24 C23 116.6(4) . . ?
O6 C24 Ce2 64.3(3) . . ?
O5 C24 Ce2 58.6(2) . . ?
C23 C24 Ce2 174.9(4) . . ?
O7 C25 O8 122.5(5) . . ?
O7 C25 C26 118.2(5) . . ?
O8 C25 C26 119.2(5) . . ?
O7 C25 Ce1 60.6(3) . . ?
O8 C25 Ce1 62.4(3) . . ?
C26 C25 Ce1 173.2(4) . . ?
C28 C26 C27 120.5(5) . . ?
C28 C26 C25 120.1(4) . . ?
C27 C26 C25 119.4(5) . . ?
C29 C27 C26 118.5(5) . . ?
C29 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C26 C28 C30 120.4(5) . . ?
C26 C28 H28 119.8 . . ?
C30 C28 H28 119.8 . . ?
C31 C29 C27 120.9(5) . . ?
C31 C29 H29 119.5 . . ?
C27 C29 H29 119.5 . . ?
C31 C30 C28 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C28 C30 H30 119.9 . . ?
C30 C31 C29 119.3(5) . . ?
C30 C31 C32 120.2(4) . . ?
C29 C31 C32 120.4(4) . . ?
N5 C32 N4 124.9(4) . . ?
N5 C32 C31 117.4(4) . . ?
N4 C32 C31 117.7(4) . . ?
N4 C33 N6 124.3(4) . . ?
N4 C33 C34 118.3(4) . . ?
N6 C33 C34 117.4(4) . . ?
C36 C34 C35 119.4(4) . . ?
C36 C34 C33 120.3(4) . . ?
C35 C34 C33 120.3(4) . . ?
C37 C35 C34 120.0(5) . . ?
C37 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C36 C38 119.8(5) . . ?
C34 C36 H36 120.1 . . ?
C38 C36 H36 120.1 . . ?
C35 C37 C39 120.6(5) . . ?
C35 C37 H37 119.7 . . ?
C39 C37 H37 119.7 . . ?
C39 C38 C36 118.3(5) . . ?
C39 C38 H38 120.9 . . ?
C36 C38 H38 120.9 . . ?
C38 C39 C37 121.8(4) . . ?
C38 C39 C40 118.4(4) . . ?
C37 C39 C40 119.8(4) . . ?
O10 C40 O9 123.0(4) . . ?
O10 C40 C39 118.3(4) . . ?
O9 C40 C39 118.6(4) . . ?
O10 C40 Ce2 61.2(2) . 1_766 ?
O9 C40 Ce2 61.8(2) . 1_766 ?
C39 C40 Ce2 178.7(4) . 1_766 ?
N6 C41 N5 125.2(4) . . ?
N6 C41 C42 116.9(4) . . ?
N5 C41 C42 117.8(4) . . ?
C44 C42 C43 119.1(5) . . ?
C44 C42 C41 120.5(4) . . ?
C43 C42 C41 120.3(4) . . ?
C42 C43 C45 120.3(5) . . ?
C42 C43 H43 119.8 . . ?
C45 C43 H43 119.8 . . ?
C42 C44 C46 120.8(5) . . ?
C42 C44 H44 119.6 . . ?
C46 C44 H44 119.6 . . ?
C47 C45 C43 119.9(5) . . ?
C47 C45 H45 120.0 . . ?
C43 C45 H45 120.0 . . ?
C47 C46 C44 120.6(5) . . ?
C47 C46 H46 119.7 . . ?
C44 C46 H46 119.7 . . ?
C45 C47 C46 119.1(5) . . ?
C45 C47 C48 120.5(4) . . ?
C46 C47 C48 120.3(4) . . ?
O12 C48 O11 120.9(4) . . ?
O12 C48 C47 120.5(4) . . ?
O11 C48 C47 118.6(4) . . ?
O12 C48 Ce1 62.6(3) . 1_554 ?
O11 C48 Ce1 59.7(2) . 1_554 ?
C47 C48 Ce1 166.1(4) . 1_554 ?
S3 C53 H53A 109.5 . . ?
S3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S3 C54 H54A 109.5 . . ?
S3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
S3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
S5 C57 H57A 109.5 . . ?
S5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S5 C58 H58A 109.5 . . ?
S5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S6 C59 H59A 109.5 . . ?
S6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O16 S4 C55 109.1(3) . . ?
O16 S4 C56 104.2(3) . . ?
C55 S4 C56 100.8(4) . . ?
O14 S2 C52 111.1(8) . . ?
O14 S2 C51 107.2(7) . . ?
C52 S2 C51 89.1(9) . . ?
O14 S2 H51F 132.9 . . ?
C52 S2 H51F 116.1 . . ?
C51 S2 H51F 74.3 . . ?
S1 C49 H49A 109.5 . . ?
S1 C49 H49B 109.5 . . ?
S1 C49 H49C 109.5 . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
S1 C50 H50D 142.4 . . ?
H50A C50 H50D 34.1 . . ?
H50B C50 H50D 96.7 . . ?
H50C C50 H50D 85.4 . . ?
S1 C50 H50E 101.2 . . ?
H50A C50 H50E 148.5 . . ?
H50B C50 H50E 51.3 . . ?
H50C C50 H50E 65.1 . . ?
H50D C50 H50E 116.4 . . ?
S1 C50 H50F 89.8 . . ?
H50A C50 H50F 102.1 . . ?
H50B C50 H50F 133.9 . . ?
H50C C50 H50F 25.9 . . ?
H50D C50 H50F 91.0 . . ?
H50E C50 H50F 84.7 . . ?
S2 C51 H51A 109.6 . . ?
S2 C51 H51B 109.2 . . ?
H51A C51 H51B 109.5 . . ?
S2 C51 H51C 109.6 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S2 C51 H51D 79.7 . . ?
H51A C51 H51D 151.3 . . ?
H51B C51 H51D 43.2 . . ?
H51C C51 H51D 91.6 . . ?
S2 C51 H51E 95.3 . . ?
H51A C51 H51E 81.2 . . ?
H51B C51 H51E 38.9 . . ?
H51C C51 H51E 146.5 . . ?
H51D C51 H51E 70.8 . . ?
S2 C52 H52A 108.9 . . ?
S2 C52 H52B 109.3 . . ?
H52A C52 H52B 109.5 . . ?
S2 C52 H52C 110.2 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
S2 C52 H52E 102.3 . . ?
H52A C52 H52E 143.5 . . ?
H52B C52 H52E 40.2 . . ?
H52C C52 H52E 75.6 . . ?
S2 C52 H52F 125.2 . . ?
H52A C52 H52F 50.5 . . ?
H52B C52 H52F 58.9 . . ?
H52C C52 H52F 124.3 . . ?
H52E C52 H52F 95.8 . . ?
O14 S2' C51' 94.7(14) . . ?
O14 S2' C52' 90.0(12) . . ?
C51' S2' C52' 101.5(17) . . ?
O14 S2' H51A 153.9 . . ?
C51' S2' H51A 59.8 . . ?
C52' S2' H51A 100.0 . . ?
O14 S2' H51C 108.7 . . ?
C51' S2' H51C 64.5 . . ?
C52' S2' H51C 156.9 . . ?
H51A S2' H51C 57.5 . . ?
O14 S2' H52A 105.8 . . ?
C51' S2' H52A 131.6 . . ?
C52' S2' H52A 37.2 . . ?
H51A S2' H52A 96.4 . . ?
H51C S2' H52A 140.1 . . ?
S1 C49' H49D 122.3 . . ?
S1 C49' H49E 113.7 . . ?
H49D C49' H49E 109.5 . . ?
S1 C49' H49F 90.2 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
S1 C50' H50D 125.6 . . ?
S1 C50' H50E 100.4 . . ?
H50D C50' H50E 109.5 . . ?
S1 C50' H50F 101.4 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
S2' C51' H51B 105.3 . . ?
S2' C51' H51D 109.4 . . ?
H51B C51' H51D 66.5 . . ?
S2' C51' H51E 109.2 . . ?
H51B C51' H51E 47.5 . . ?
H51D C51' H51E 109.5 . . ?
S2' C51' H51F 109.9 . . ?
H51B C51' H51F 143.4 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
S2' C52' H52A 61.6 . . ?
S2' C52' H52B 150.8 . . ?
H52A C52' H52B 117.3 . . ?
S2' C52' H52C 70.8 . . ?
H52A C52' H52C 69.0 . . ?
H52B C52' H52C 81.5 . . ?
S2' C52' H52D 109.4 . . ?
H52A C52' H52D 136.1 . . ?
H52B C52' H52D 90.9 . . ?
H52C C52' H52D 153.0 . . ?
S2' C52' H52E 109.3 . . ?
H52A C52' H52E 113.9 . . ?
H52B C52' H52E 42.4 . . ?
H52C C52' H52E 49.3 . . ?
H52D C52' H52E 109.5 . . ?
S2' C52' H52F 109.8 . . ?
H52A C52' H52F 49.7 . . ?
H52B C52' H52F 81.3 . . ?
H52C C52' H52F 95.1 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
S4 C55 H55A 109.5 . . ?
S4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S4 C56 H56A 109.5 . . ?
S4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 Ce1 O1 C1 -156.4(4) . . . . ?
O15 Ce1 O1 C1 59.7(4) . . . . ?
O14 Ce1 O1 C1 -84.5(4) . . . . ?
O2 Ce1 O1 C1 -0.8(3) . . . . ?
O11 Ce1 O1 C1 135.8(3) 1_556 . . . ?
O7 Ce1 O1 C1 -20.8(4) . . . . ?
O8 Ce1 O1 C1 -78.3(6) . . . . ?
O12 Ce1 O1 C1 131.1(4) 1_556 . . . ?
C25 Ce1 O1 C1 -37.8(5) . . . . ?
C48 Ce1 O1 C1 136.6(4) 1_556 . . . ?
O13 Ce1 O2 C1 35.9(5) . . . . ?
O15 Ce1 O2 C1 -116.5(4) . . . . ?
O14 Ce1 O2 C1 87.2(4) . . . . ?
O11 Ce1 O2 C1 -93.5(4) 1_556 . . . ?
O7 Ce1 O2 C1 163.2(4) . . . . ?
O8 Ce1 O2 C1 159.7(4) . . . . ?
O12 Ce1 O2 C1 -47.7(4) 1_556 . . . ?
O1 Ce1 O2 C1 0.9(4) . . . . ?
C25 Ce1 O2 C1 159.6(4) . . . . ?
C48 Ce1 O2 C1 -61.3(5) 1_556 . . . ?
O16 Ce2 O5 C24 74.8(3) . . . . ?
O18 Ce2 O5 C24 -76.5(3) . . . . ?
O17 Ce2 O5 C24 140.9(3) . . . . ?
O4 Ce2 O5 C24 53.9(6) 1_554 . . . ?
O10 Ce2 O5 C24 -140.3(3) 1_344 . . . ?
O9 Ce2 O5 C24 -151.6(4) 1_344 . . . ?
O3 Ce2 O5 C24 4.6(4) 1_554 . . . ?
O6 Ce2 O5 C24 -0.3(3) . . . . ?
C16 Ce2 O5 C24 20.6(5) 1_554 . . . ?
C40 Ce2 O5 C24 -146.5(3) 1_344 . . . ?
O16 Ce2 O6 C24 -91.9(4) . . . . ?
O18 Ce2 O6 C24 92.1(4) . . . . ?
O17 Ce2 O6 C24 -61.6(4) . . . . ?
O5 Ce2 O6 C24 0.3(3) . . . . ?
O4 Ce2 O6 C24 -164.3(3) 1_554 . . . ?
O10 Ce2 O6 C24 91.8(4) 1_344 . . . ?
O9 Ce2 O6 C24 31.8(4) 1_344 . . . ?
O3 Ce2 O6 C24 -175.3(4) 1_554 . . . ?
C16 Ce2 O6 C24 -167.1(4) 1_554 . . . ?
C40 Ce2 O6 C24 53.5(4) 1_344 . . . ?
O13 Ce1 O7 C25 -38.6(4) . . . . ?
O15 Ce1 O7 C25 110.3(4) . . . . ?
O14 Ce1 O7 C25 -89.0(4) . . . . ?
O2 Ce1 O7 C25 -171.8(4) . . . . ?
O11 Ce1 O7 C25 44.7(4) 1_556 . . . ?
O8 Ce1 O7 C25 4.5(4) . . . . ?
O12 Ce1 O7 C25 90.4(4) 1_556 . . . ?
O1 Ce1 O7 C25 -155.9(4) . . . . ?
C48 Ce1 O7 C25 56.4(5) 1_556 . . . ?
C1 Ce1 O7 C25 -164.8(4) . . . . ?
O13 Ce1 O8 C25 142.9(4) . . . . ?
O15 Ce1 O8 C25 -74.2(4) . . . . ?
O14 Ce1 O8 C25 70.6(4) . . . . ?
O2 Ce1 O8 C25 -0.2(5) . . . . ?
O11 Ce1 O8 C25 -144.9(4) 1_556 . . . ?
O7 Ce1 O8 C25 -4.5(4) . . . . ?
O12 Ce1 O8 C25 -149.1(4) 1_556 . . . ?
O1 Ce1 O8 C25 64.5(6) . . . . ?
C48 Ce1 O8 C25 -150.2(4) 1_556 . . . ?
C1 Ce1 O8 C25 15.1(6) . . . . ?
C50 S1 O13 Ce1 166.0(7) . . . . ?
C49' S1 O13 Ce1 -36(2) . . . . ?
C50' S1 O13 Ce1 174(2) . . . . ?
C49 S1 O13 Ce1 -101.2(7) . . . . ?
O15 Ce1 O13 S1 130.2(4) . . . . ?
O14 Ce1 O13 S1 -55.5(5) . . . . ?
O2 Ce1 O13 S1 -1.9(6) . . . . ?
O11 Ce1 O13 S1 150.4(5) 1_556 . . . ?
O7 Ce1 O13 S1 -106.5(5) . . . . ?
O8 Ce1 O13 S1 -138.3(5) . . . . ?
O12 Ce1 O13 S1 97.1(5) 1_556 . . . ?
O1 Ce1 O13 S1 24.2(5) . . . . ?
C25 Ce1 O13 S1 -122.6(5) . . . . ?
C48 Ce1 O13 S1 123.6(5) 1_556 . . . ?
C1 Ce1 O13 S1 13.5(5) . . . . ?
O13 Ce1 O14 S2 174.2(12) . . . . ?
O15 Ce1 O14 S2 -11.7(13) . . . . ?
O2 Ce1 O14 S2 30.5(11) . . . . ?
O11 Ce1 O14 S2 -149.0(10) 1_556 . . . ?
O7 Ce1 O14 S2 -45.5(11) . . . . ?
O8 Ce1 O14 S2 -96.4(11) . . . . ?
O12 Ce1 O14 S2 135.0(10) 1_556 . . . ?
O1 Ce1 O14 S2 81.6(11) . . . . ?
C25 Ce1 O14 S2 -71.7(11) . . . . ?
C48 Ce1 O14 S2 172.9(10) 1_556 . . . ?
C1 Ce1 O14 S2 55.9(11) . . . . ?
O13 Ce1 O14 S2' -125.7(7) . . . . ?
O15 Ce1 O14 S2' 48.4(8) . . . . ?
O2 Ce1 O14 S2' 90.6(7) . . . . ?
O11 Ce1 O14 S2' -88.9(7) 1_556 . . . ?
O7 Ce1 O14 S2' 14.6(7) . . . . ?
O8 Ce1 O14 S2' -36.4(7) . . . . ?
O12 Ce1 O14 S2' -164.9(6) 1_556 . . . ?
O1 Ce1 O14 S2' 141.7(7) . . . . ?
C25 Ce1 O14 S2' -11.6(7) . . . . ?
C48 Ce1 O14 S2' -127.0(7) 1_556 . . . ?
C1 Ce1 O14 S2' 116.0(7) . . . . ?
C54 S3 O15 Ce1 -176.9(4) . . . . ?
C53 S3 O15 Ce1 81.0(5) . . . . ?
O13 Ce1 O15 S3 28.7(5) . . . . ?
O14 Ce1 O15 S3 -141.9(4) . . . . ?
O2 Ce1 O15 S3 175.0(4) . . . . ?
O11 Ce1 O15 S3 8.5(3) 1_556 . . . ?
O7 Ce1 O15 S3 -108.7(4) . . . . ?
O8 Ce1 O15 S3 -60.7(4) . . . . ?
O12 Ce1 O15 S3 61.3(3) 1_556 . . . ?
O1 Ce1 O15 S3 131.2(3) . . . . ?
C25 Ce1 O15 S3 -85.1(4) . . . . ?
C48 Ce1 O15 S3 35.0(3) 1_556 . . . ?
C1 Ce1 O15 S3 152.9(4) . . . . ?
O18 Ce2 O16 S4 5.6(6) . . . . ?
O17 Ce2 O16 S4 -159.2(5) . . . . ?
O5 Ce2 O16 S4 -51.8(4) . . . . ?
O4 Ce2 O16 S4 122.3(4) 1_554 . . . ?
O10 Ce2 O16 S4 175.8(3) 1_344 . . . ?
O9 Ce2 O16 S4 -113.2(4) 1_344 . . . ?
O3 Ce2 O16 S4 71.7(4) 1_554 . . . ?
O6 Ce2 O16 S4 -1.2(4) . . . . ?
C16 Ce2 O16 S4 97.6(4) 1_554 . . . ?
C40 Ce2 O16 S4 -144.6(3) 1_344 . . . ?
C24 Ce2 O16 S4 -26.9(4) . . . . ?
C57 S5 O17 Ce2 -52.9(6) . . . . ?
C58 S5 O17 Ce2 51.5(6) . . . . ?
O16 Ce2 O17 S5 -91.7(5) . . . . ?
O18 Ce2 O17 S5 102.4(5) . . . . ?
O5 Ce2 O17 S5 -166.1(4) . . . . ?
O4 Ce2 O17 S5 -3.1(4) 1_554 . . . ?
O10 Ce2 O17 S5 71.8(5) 1_344 . . . ?
O9 Ce2 O17 S5 125.1(5) 1_344 . . . ?
O3 Ce2 O17 S5 -30.0(5) 1_554 . . . ?
O6 Ce2 O17 S5 -122.6(4) . . . . ?
C16 Ce2 O17 S5 -18.4(5) 1_554 . . . ?
C40 Ce2 O17 S5 98.3(5) 1_344 . . . ?
C24 Ce2 O17 S5 -148.1(4) . . . . ?
C59 S6 O18 Ce2 -174.7(4) . . . . ?
C60 S6 O18 Ce2 81.6(4) . . . . ?
O16 Ce2 O18 S6 -137.6(3) . . . . ?
O17 Ce2 O18 S6 18.4(5) . . . . ?
O5 Ce2 O18 S6 -80.4(3) . . . . ?
O4 Ce2 O18 S6 113.0(3) 1_554 . . . ?
O10 Ce2 O18 S6 48.9(3) 1_344 . . . ?
O9 Ce2 O18 S6 -4.2(3) 1_344 . . . ?
O3 Ce2 O18 S6 158.7(3) 1_554 . . . ?
O6 Ce2 O18 S6 -130.9(3) . . . . ?
C16 Ce2 O18 S6 138.0(3) 1_554 . . . ?
C40 Ce2 O18 S6 22.5(3) 1_344 . . . ?
C24 Ce2 O18 S6 -105.3(3) . . . . ?
Ce1 O2 C1 O1 -1.6(7) . . . . ?
Ce1 O2 C1 C2 176.6(4) . . . . ?
Ce1 O1 C1 O2 1.6(6) . . . . ?
Ce1 O1 C1 C2 -176.6(5) . . . . ?
O13 Ce1 C1 O2 -152.8(4) . . . . ?
O15 Ce1 C1 O2 59.9(4) . . . . ?
O14 Ce1 C1 O2 -87.8(4) . . . . ?
O11 Ce1 C1 O2 118.8(4) 1_556 . . . ?
O7 Ce1 C1 O2 -16.3(4) . . . . ?
O8 Ce1 C1 O2 -31.4(6) . . . . ?
O12 Ce1 C1 O2 135.3(4) 1_556 . . . ?
O1 Ce1 C1 O2 -178.5(6) . . . . ?
C25 Ce1 C1 O2 -23.8(5) . . . . ?
C48 Ce1 C1 O2 132.3(4) 1_556 . . . ?
O13 Ce1 C1 O1 25.7(4) . . . . ?
O15 Ce1 C1 O1 -121.6(4) . . . . ?
O14 Ce1 C1 O1 90.7(4) . . . . ?
O2 Ce1 C1 O1 178.5(6) . . . . ?
O11 Ce1 C1 O1 -62.7(4) 1_556 . . . ?
O7 Ce1 C1 O1 162.2(3) . . . . ?
O8 Ce1 C1 O1 147.1(3) . . . . ?
O12 Ce1 C1 O1 -46.2(4) 1_556 . . . ?
C25 Ce1 C1 O1 154.6(3) . . . . ?
C48 Ce1 C1 O1 -49.2(4) 1_556 . . . ?
O13 Ce1 C1 C2 166(5) . . . . ?
O15 Ce1 C1 C2 19(5) . . . . ?
O14 Ce1 C1 C2 -129(5) . . . . ?
O2 Ce1 C1 C2 -41(5) . . . . ?
O11 Ce1 C1 C2 78(5) 1_556 . . . ?
O7 Ce1 C1 C2 -57(5) . . . . ?
O8 Ce1 C1 C2 -73(5) . . . . ?
O12 Ce1 C1 C2 94(5) 1_556 . . . ?
O1 Ce1 C1 C2 140(5) . . . . ?
C25 Ce1 C1 C2 -65(5) . . . . ?
C48 Ce1 C1 C2 91(5) 1_556 . . . ?
O2 C1 C2 C4 9.0(10) . . . . ?
O1 C1 C2 C4 -172.7(7) . . . . ?
Ce1 C1 C2 C4 48(5) . . . . ?
O2 C1 C2 C3 -172.4(6) . . . . ?
O1 C1 C2 C3 5.8(9) . . . . ?
Ce1 C1 C2 C3 -133(4) . . . . ?
C4 C2 C3 C5 0.2(11) . . . . ?
C1 C2 C3 C5 -178.4(6) . . . . ?
C3 C2 C4 C6 -1.8(12) . . . . ?
C1 C2 C4 C6 176.8(7) . . . . ?
C2 C3 C5 C7 1.6(11) . . . . ?
C2 C4 C6 C7 1.6(13) . . . . ?
C4 C6 C7 C5 0.2(12) . . . . ?
C4 C6 C7 C8 179.1(7) . . . . ?
C3 C5 C7 C6 -1.8(11) . . . . ?
C3 C5 C7 C8 179.3(6) . . . . ?
C17 N3 C8 N1 -3.1(9) . . . . ?
C17 N3 C8 C7 175.0(5) . . . . ?
C9 N1 C8 N3 1.0(9) . . . . ?
C9 N1 C8 C7 -177.1(5) . . . . ?
C6 C7 C8 N3 20.9(9) . . . . ?
C5 C7 C8 N3 -160.2(6) . . . . ?
C6 C7 C8 N1 -160.9(7) . . . . ?
C5 C7 C8 N1 18.0(9) . . . . ?
C8 N1 C9 N2 2.0(9) . . . . ?
C8 N1 C9 C10 -177.2(5) . . . . ?
C17 N2 C9 N1 -2.5(9) . . . . ?
C17 N2 C9 C10 176.7(5) . . . . ?
N1 C9 C10 C11 22.7(8) . . . . ?
N2 C9 C10 C11 -156.6(6) . . . . ?
N1 C9 C10 C12 -160.0(6) . . . . ?
N2 C9 C10 C12 20.7(8) . . . . ?
C12 C10 C11 C13 0.6(10) . . . . ?
C9 C10 C11 C13 177.9(6) . . . . ?
C11 C10 C12 C14 -1.3(10) . . . . ?
C9 C10 C12 C14 -178.6(6) . . . . ?
C10 C11 C13 C15 -1.0(11) . . . . ?
C10 C12 C14 C15 2.4(10) . . . . ?
C11 C13 C15 C14 2.1(10) . . . . ?
C11 C13 C15 C16 -179.7(6) . . . . ?
C12 C14 C15 C13 -2.8(10) . . . . ?
C12 C14 C15 C16 179.0(6) . . . . ?
Ce2 O3 C16 O4 13.1(6) 1_556 . . . ?
Ce2 O3 C16 C15 -166.2(4) 1_556 . . . ?
Ce2 O4 C16 O3 -13.2(6) 1_556 . . . ?
Ce2 O4 C16 C15 166.1(4) 1_556 . . . ?
C13 C15 C16 O3 12.7(9) . . . . ?
C14 C15 C16 O3 -169.2(6) . . . . ?
C13 C15 C16 O4 -166.7(6) . . . . ?
C14 C15 C16 O4 11.5(8) . . . . ?
C13 C15 C16 Ce2 -81.6(17) . . . 1_556 ?
C14 C15 C16 Ce2 96.5(16) . . . 1_556 ?
C9 N2 C17 N3 0.1(8) . . . . ?
C9 N2 C17 C18 179.1(5) . . . . ?
C8 N3 C17 N2 2.5(9) . . . . ?
C8 N3 C17 C18 -176.5(5) . . . . ?
N2 C17 C18 C19 -13.0(8) . . . . ?
N3 C17 C18 C19 166.1(6) . . . . ?
N2 C17 C18 C20 169.8(6) . . . . ?
N3 C17 C18 C20 -11.1(9) . . . . ?
C20 C18 C19 C21 0.3(10) . . . . ?
C17 C18 C19 C21 -177.0(6) . . . . ?
C19 C18 C20 C22 0.2(10) . . . . ?
C17 C18 C20 C22 177.5(6) . . . . ?
C18 C19 C21 C23 0.6(10) . . . . ?
C18 C20 C22 C23 -1.6(10) . . . . ?
C19 C21 C23 C22 -1.9(10) . . . . ?
C19 C21 C23 C24 176.7(6) . . . . ?
C20 C22 C23 C21 2.5(9) . . . . ?
C20 C22 C23 C24 -176.2(6) . . . . ?
Ce2 O6 C24 O5 -0.5(6) . . . . ?
Ce2 O6 C24 C23 177.9(5) . . . . ?
Ce2 O5 C24 O6 0.5(6) . . . . ?
Ce2 O5 C24 C23 -177.9(4) . . . . ?
C21 C23 C24 O6 166.4(6) . . . . ?
C22 C23 C24 O6 -14.9(9) . . . . ?
C21 C23 C24 O5 -15.1(8) . . . . ?
C22 C23 C24 O5 163.5(5) . . . . ?
C21 C23 C24 Ce2 -35(5) . . . . ?
C22 C23 C24 Ce2 143(4) . . . . ?
O16 Ce2 C24 O6 80.8(3) . . . . ?
O18 Ce2 C24 O6 -81.0(3) . . . . ?
O17 Ce2 C24 O6 134.6(3) . . . . ?
O5 Ce2 C24 O6 -179.5(6) . . . . ?
O4 Ce2 C24 O6 23.0(5) 1_554 . . . ?
O10 Ce2 C24 O6 -122.5(3) 1_344 . . . ?
O9 Ce2 C24 O6 -152.1(3) 1_344 . . . ?
O3 Ce2 C24 O6 4.4(4) 1_554 . . . ?
C16 Ce2 C24 O6 14.7(4) 1_554 . . . ?
C40 Ce2 C24 O6 -140.9(3) 1_344 . . . ?
O16 Ce2 C24 O5 -99.7(3) . . . . ?
O18 Ce2 C24 O5 98.5(3) . . . . ?
O17 Ce2 C24 O5 -45.9(4) . . . . ?
O4 Ce2 C24 O5 -157.5(3) 1_554 . . . ?
O10 Ce2 C24 O5 57.0(4) 1_344 . . . ?
O9 Ce2 C24 O5 27.4(3) 1_344 . . . ?
O3 Ce2 C24 O5 -176.0(3) 1_554 . . . ?
O6 Ce2 C24 O5 179.5(6) . . . . ?
C16 Ce2 C24 O5 -165.8(3) 1_554 . . . ?
C40 Ce2 C24 O5 38.7(4) 1_344 . . . ?
O16 Ce2 C24 C23 -78(4) . . . . ?
O18 Ce2 C24 C23 120(4) . . . . ?
O17 Ce2 C24 C23 -25(4) . . . . ?
O5 Ce2 C24 C23 21(4) . . . . ?
O4 Ce2 C24 C23 -136(4) 1_554 . . . ?
O10 Ce2 C24 C23 78(4) 1_344 . . . ?
O9 Ce2 C24 C23 49(4) 1_344 . . . ?
O3 Ce2 C24 C23 -155(4) 1_554 . . . ?
O6 Ce2 C24 C23 -159(4) . . . . ?
C16 Ce2 C24 C23 -145(4) 1_554 . . . ?
C40 Ce2 C24 C23 60(4) 1_344 . . . ?
Ce1 O7 C25 O8 -8.5(7) . . . . ?
Ce1 O7 C25 C26 172.3(5) . . . . ?
Ce1 O8 C25 O7 8.3(7) . . . . ?
Ce1 O8 C25 C26 -172.5(5) . . . . ?
O13 Ce1 C25 O7 149.1(4) . . . . ?
O15 Ce1 C25 O7 -66.2(4) . . . . ?
O14 Ce1 C25 O7 83.7(4) . . . . ?
O2 Ce1 C25 O7 7.9(4) . . . . ?
O11 Ce1 C25 O7 -138.9(4) 1_556 . . . ?
O8 Ce1 C25 O7 -171.9(7) . . . . ?
O12 Ce1 C25 O7 -126.8(4) 1_556 . . . ?
O1 Ce1 C25 O7 35.8(5) . . . . ?
C48 Ce1 C25 O7 -137.9(4) 1_556 . . . ?
C1 Ce1 C25 O7 17.8(5) . . . . ?
O13 Ce1 C25 O8 -39.0(4) . . . . ?
O15 Ce1 C25 O8 105.7(4) . . . . ?
O14 Ce1 C25 O8 -104.3(4) . . . . ?
O2 Ce1 C25 O8 179.9(4) . . . . ?
O11 Ce1 C25 O8 33.0(4) 1_556 . . . ?
O7 Ce1 C25 O8 171.9(7) . . . . ?
O12 Ce1 C25 O8 45.1(5) 1_556 . . . ?
O1 Ce1 C25 O8 -152.3(3) . . . . ?
C48 Ce1 C25 O8 34.0(4) 1_556 . . . ?
C1 Ce1 C25 O8 -170.2(4) . . . . ?
O13 Ce1 C25 C26 67(3) . . . . ?
O15 Ce1 C25 C26 -149(3) . . . . ?
O14 Ce1 C25 C26 1(3) . . . . ?
O2 Ce1 C25 C26 -74(3) . . . . ?
O11 Ce1 C25 C26 139(3) 1_556 . . . ?
O7 Ce1 C25 C26 -82(3) . . . . ?
O8 Ce1 C25 C26 106(3) . . . . ?
O12 Ce1 C25 C26 151(3) 1_556 . . . ?
O1 Ce1 C25 C26 -46(3) . . . . ?
C48 Ce1 C25 C26 140(3) 1_556 . . . ?
C1 Ce1 C25 C26 -64(3) . . . . ?
O7 C25 C26 C28 -10.2(9) . . . . ?
O8 C25 C26 C28 170.6(6) . . . . ?
Ce1 C25 C26 C28 68(3) . . . . ?
O7 C25 C26 C27 171.8(6) . . . . ?
O8 C25 C26 C27 -7.4(9) . . . . ?
Ce1 C25 C26 C27 -110(3) . . . . ?
C28 C26 C27 C29 3.0(10) . . . . ?
C25 C26 C27 C29 -179.0(6) . . . . ?
C27 C26 C28 C30 -1.7(10) . . . . ?
C25 C26 C28 C30 -179.6(6) . . . . ?
C26 C27 C29 C31 -3.2(10) . . . . ?
C26 C28 C30 C31 0.3(10) . . . . ?
C28 C30 C31 C29 -0.5(10) . . . . ?
C28 C30 C31 C32 -177.8(6) . . . . ?
C27 C29 C31 C30 1.9(10) . . . . ?
C27 C29 C31 C32 179.3(6) . . . . ?
C41 N5 C32 N4 -3.5(9) . . . . ?
C41 N5 C32 C31 178.6(5) . . . . ?
C33 N4 C32 N5 2.3(8) . . . . ?
C33 N4 C32 C31 -179.7(5) . . . . ?
C30 C31 C32 N5 -6.7(8) . . . . ?
C29 C31 C32 N5 176.0(6) . . . . ?
C30 C31 C32 N4 175.2(5) . . . . ?
C29 C31 C32 N4 -2.1(8) . . . . ?
C32 N4 C33 N6 0.6(8) . . . . ?
C32 N4 C33 C34 179.6(5) . . . . ?
C41 N6 C33 N4 -2.0(8) . . . . ?
C41 N6 C33 C34 179.0(5) . . . . ?
N4 C33 C34 C36 -177.5(5) . . . . ?
N6 C33 C34 C36 1.6(8) . . . . ?
N4 C33 C34 C35 3.9(8) . . . . ?
N6 C33 C34 C35 -177.0(6) . . . . ?
C36 C34 C35 C37 -0.2(10) . . . . ?
C33 C34 C35 C37 178.4(6) . . . . ?
C35 C34 C36 C38 -0.7(9) . . . . ?
C33 C34 C36 C38 -179.3(6) . . . . ?
C34 C35 C37 C39 0.6(10) . . . . ?
C34 C36 C38 C39 1.1(10) . . . . ?
C36 C38 C39 C37 -0.7(10) . . . . ?
C36 C38 C39 C40 178.9(5) . . . . ?
C35 C37 C39 C38 -0.2(10) . . . . ?
C35 C37 C39 C40 -179.8(6) . . . . ?
Ce2 O10 C40 O9 0.9(6) 1_766 . . . ?
Ce2 O10 C40 C39 178.6(4) 1_766 . . . ?
Ce2 O9 C40 O10 -0.9(6) 1_766 . . . ?
Ce2 O9 C40 C39 -178.6(4) 1_766 . . . ?
C38 C39 C40 O10 9.1(8) . . . . ?
C37 C39 C40 O10 -171.3(6) . . . . ?
C38 C39 C40 O9 -173.1(6) . . . . ?
C37 C39 C40 O9 6.5(8) . . . . ?
C38 C39 C40 Ce2 80(15) . . . 1_766 ?
C37 C39 C40 Ce2 -100(15) . . . 1_766 ?
C33 N6 C41 N5 0.6(9) . . . . ?
C33 N6 C41 C42 -176.9(5) . . . . ?
C32 N5 C41 N6 1.9(9) . . . . ?
C32 N5 C41 C42 179.4(5) . . . . ?
N6 C41 C42 C44 -1.0(9) . . . . ?
N5 C41 C42 C44 -178.6(6) . . . . ?
N6 C41 C42 C43 179.9(6) . . . . ?
N5 C41 C42 C43 2.2(9) . . . . ?
C44 C42 C43 C45 2.8(10) . . . . ?
C41 C42 C43 C45 -178.1(6) . . . . ?
C43 C42 C44 C46 -2.7(10) . . . . ?
C41 C42 C44 C46 178.2(6) . . . . ?
C42 C43 C45 C47 -1.4(11) . . . . ?
C42 C44 C46 C47 1.2(11) . . . . ?
C43 C45 C47 C46 -0.1(10) . . . . ?
C43 C45 C47 C48 177.2(6) . . . . ?
C44 C46 C47 C45 0.3(10) . . . . ?
C44 C46 C47 C48 -177.0(6) . . . . ?
Ce1 O12 C48 O11 13.7(6) 1_554 . . . ?
Ce1 O12 C48 C47 -164.6(5) 1_554 . . . ?
Ce1 O11 C48 O12 -14.1(6) 1_554 . . . ?
Ce1 O11 C48 C47 164.2(4) 1_554 . . . ?
C45 C47 C48 O12 -4.8(9) . . . . ?
C46 C47 C48 O12 172.5(6) . . . . ?
C45 C47 C48 O11 177.0(6) . . . . ?
C46 C47 C48 O11 -5.8(9) . . . . ?
C45 C47 C48 Ce1 -104.0(15) . . . 1_554 ?
C46 C47 C48 Ce1 73.3(16) . . . 1_554 ?
Ce2 O16 S4 C55 -75.2(5) . . . . ?
Ce2 O16 S4 C56 177.8(4) . . . . ?
S2' O14 S2 C52 -55.8(9) . . . . ?
Ce1 O14 S2 C52 21.7(14) . . . . ?
S2' O14 S2 C51 40.1(10) . . . . ?
Ce1 O14 S2 C51 117.6(13) . . . . ?
S2 O14 S2' C51' -41.8(12) . . . . ?
Ce1 O14 S2' C51' 164.6(12) . . . . ?
S2 O14 S2' C52' 59.8(12) . . . . ?
Ce1 O14 S2' C52' -93.9(12) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.072 0.950 0.639 14.6 0.4
2 0.484 0.236 0.010 272.4 26.6
3 0.516 0.763 -0.010 272.3 25.8
4 0.927 0.049 0.361 14.6 0.8
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         5.106
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.130
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pr
_database_code_depnum_ccdc_archive 'CCDC 1470932'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_audit_creation_method           shelxl-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'c60 h60 n6 o18 pr2 s6'
_chemical_formula_weight         1627.32
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'
pr pr -0.2180 2.8214 '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'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'p-1   '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   16.1230(8)
_cell_length_b                   16.3385(8)
_cell_length_c                   17.2058(8)
_cell_angle_alpha                110.6340(10)
_cell_angle_beta                 110.9040(10)
_cell_angle_gamma                96.3680(10)
_cell_volume                     3814.6(3)
_cell_formula_units_z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1786
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      25.17
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_f_000             1640
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_t_min  0.6804
_exptl_absorpt_correction_t_max  0.7449
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           mok\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65819
_diffrn_reflns_av_r_equivalents  0.0216
_diffrn_reflns_av_sigmai/neti    0.0230
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.57
_reflns_number_total             17292
_reflns_number_gt                15067
_reflns_threshold_expression     >2sigma(i)
_computing_data_collection       'bruker smart'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0967P)²+15.6429P] 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_number_reflns         17292
_refine_ls_number_parameters     898
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4970(3) 0.0944(4) 1.2919(3) 0.0399(11) Uani 1 1 d . . .
C2 C 0.3943(3) 0.0502(4) 1.2403(3) 0.0378(10) Uani 1 1 d . . .
C3 C 0.3499(3) -0.0038(4) 1.2672(4) 0.0477(13) Uani 1 1 d . . .
H3 H 0.3832 -0.0132 1.3184 0.057 Uiso 1 1 calc R . .
C4 C 0.3428(4) 0.0645(5) 1.1644(4) 0.0608(19) Uani 1 1 d . . .
H4 H 0.3718 0.1031 1.1473 0.073 Uiso 1 1 calc R . .
C5 C 0.2552(3) -0.0444(4) 1.2181(4) 0.0475(13) Uani 1 1 d . . .
H5 H 0.2256 -0.0793 1.2379 0.057 Uiso 1 1 calc R . .
C6 C 0.2495(4) 0.0227(5) 1.1139(4) 0.0607(19) Uani 1 1 d . . .
H6 H 0.2165 0.0319 1.0625 0.073 Uiso 1 1 calc R . .
C7 C 0.2049(3) -0.0334(3) 1.1402(3) 0.0353(10) Uani 1 1 d . . .
C8 C 0.1056(3) -0.0791(3) 1.0879(3) 0.0336(10) Uani 1 1 d . . .
C9 C -0.0259(3) -0.1505(3) 1.0820(3) 0.0322(9) Uani 1 1 d . . .
C10 C -0.0781(3) -0.1779(3) 1.1292(3) 0.0351(10) Uani 1 1 d . . .
C11 C -0.0468(4) -0.1325(4) 1.2234(4) 0.0527(16) Uani 1 1 d . . .
H11 H 0.0084 -0.0868 1.2578 0.063 Uiso 1 1 calc R . .
C12 C -0.1582(4) -0.2477(4) 1.0795(3) 0.0472(13) Uani 1 1 d . . .
H12 H -0.1795 -0.2783 1.0162 0.057 Uiso 1 1 calc R . .
C13 C -0.0977(4) -0.1551(4) 1.2660(3) 0.0530(16) Uani 1 1 d . . .
H13 H -0.0776 -0.1228 1.3289 0.064 Uiso 1 1 calc R . .
C14 C -0.2070(4) -0.2724(4) 1.1229(4) 0.0473(13) Uani 1 1 d . . .
H14 H -0.2597 -0.3210 1.0890 0.057 Uiso 1 1 calc R . .
C15 C -0.1779(3) -0.2250(4) 1.2168(3) 0.0352(10) Uani 1 1 d . . .
C16 C -0.2328(3) -0.2504(3) 1.2639(3) 0.0332(9) Uani 1 1 d . . .
C17 C -0.0245(3) -0.1403(3) 0.9552(3) 0.0324(9) Uani 1 1 d . . .
C18 C -0.0724(3) -0.1628(3) 0.8565(3) 0.0333(9) Uani 1 1 d . . .
C19 C -0.1574(3) -0.2283(4) 0.8036(3) 0.0456(13) Uani 1 1 d . . .
H19 H -0.1845 -0.2550 0.8314 0.055 Uiso 1 1 calc R . .
C20 C -0.0339(3) -0.1223(4) 0.8137(3) 0.0425(12) Uani 1 1 d . . .
H20 H 0.0228 -0.0787 0.8480 0.051 Uiso 1 1 calc R . .
C21 C -0.2017(3) -0.2538(4) 0.7100(3) 0.0447(13) Uani 1 1 d . . .
H21 H -0.2579 -0.2981 0.6753 0.054 Uiso 1 1 calc R . .
C22 C -0.0798(4) -0.1468(4) 0.7198(3) 0.0435(12) Uani 1 1 d . . .
H22 H -0.0544 -0.1181 0.6923 0.052 Uiso 1 1 calc R . .
C23 C -0.1628(3) -0.2134(3) 0.6672(3) 0.0341(9) Uani 1 1 d . . .
C24 C -0.2103(3) -0.2449(4) 0.5642(3) 0.0361(10) Uani 1 1 d . . .
C25 C 0.7895(3) 0.2607(4) 1.3041(3) 0.0404(11) Uani 1 1 d . . .
C26 C 0.8390(3) 0.2862(4) 1.2526(3) 0.0359(10) Uani 1 1 d . . .
C27 C 0.9340(3) 0.3192(5) 1.2925(4) 0.0474(14) Uani 1 1 d . . .
H27 H 0.9683 0.3256 1.3517 0.057 Uiso 1 1 calc R . .
C28 C 0.7887(3) 0.2735(5) 1.1633(4) 0.0484(14) Uani 1 1 d . . .
H28 H 0.7249 0.2506 1.1360 0.058 Uiso 1 1 calc R . .
C29 C 0.9781(3) 0.3428(4) 1.2447(3) 0.0445(13) Uani 1 1 d . . .
H29 H 1.0418 0.3667 1.2725 0.053 Uiso 1 1 calc R . .
C30 C 0.8326(3) 0.2946(5) 1.1145(4) 0.0474(14) Uani 1 1 d . . .
H30 H 0.7985 0.2845 1.0540 0.057 Uiso 1 1 calc R . .
C31 C 0.9277(3) 0.3309(3) 1.1554(3) 0.0310(9) Uani 1 1 d . . .
C32 C 0.9742(3) 0.3574(3) 1.1041(3) 0.0315(9) Uani 1 1 d . . .
C33 C 1.1020(3) 0.4219(3) 1.0990(3) 0.0308(9) Uani 1 1 d . . .
C34 C 1.2030(3) 0.4659(3) 1.1445(3) 0.0317(9) Uani 1 1 d . . .
C35 C 1.2555(3) 0.4788(4) 1.2338(3) 0.0431(13) Uani 1 1 d . . .
H35 H 1.2272 0.4608 1.2659 0.052 Uiso 1 1 calc R . .
C36 C 1.2449(3) 0.4946(4) 1.0976(3) 0.0418(12) Uani 1 1 d . . .
H36 H 1.2100 0.4860 1.0377 0.050 Uiso 1 1 calc R . .
C37 C 1.3500(3) 0.5185(4) 1.2754(3) 0.0427(12) Uani 1 1 d . . .
H37 H 1.3851 0.5258 1.3348 0.051 Uiso 1 1 calc R . .
C38 C 1.3393(3) 0.5364(4) 1.1398(3) 0.0404(11) Uani 1 1 d . . .
H38 H 1.3670 0.5570 1.1088 0.048 Uiso 1 1 calc R . .
C39 C 1.3919(3) 0.5471(3) 1.2283(3) 0.0328(9) Uani 1 1 d . . .
C40 C 1.4937(3) 0.5919(3) 1.2748(3) 0.0319(9) Uani 1 1 d . . .
C41 C 0.9670(3) 0.3648(3) 0.9737(3) 0.0326(9) Uani 1 1 d . . .
C42 C 0.9137(3) 0.3442(3) 0.8754(3) 0.0351(10) Uani 1 1 d . . .
C43 C 0.8200(3) 0.2999(4) 0.8306(3) 0.0466(13) Uani 1 1 d . . .
H43 H 0.7897 0.2848 0.8626 0.056 Uiso 1 1 calc R . .
C44 C 0.9572(3) 0.3696(5) 0.8282(4) 0.0493(15) Uani 1 1 d . . .
H44 H 1.0194 0.4008 0.8583 0.059 Uiso 1 1 calc R . .
C45 C 0.7717(3) 0.2782(4) 0.7378(3) 0.0471(14) Uani 1 1 d . . .
H45 H 0.7093 0.2477 0.7079 0.056 Uiso 1 1 calc R . .
C46 C 0.9080(3) 0.3486(5) 0.7356(3) 0.0488(14) Uani 1 1 d . . .
H46 H 0.9376 0.3665 0.7044 0.059 Uiso 1 1 calc R . .
C47 C 0.8156(3) 0.3015(3) 0.6894(3) 0.0337(9) Uani 1 1 d . . .
C48 C 0.7656(3) 0.2756(3) 0.5890(3) 0.0326(9) Uani 1 1 d . . .
C49 C 0.7572(13) 0.0232(13) 1.5620(13) 0.185(6) Uani 1 1 d U . .
H49A H 0.8176 0.0444 1.6117 0.277 Uiso 1 1 d R . .
H49B H 0.7266 -0.0352 1.5535 0.277 Uiso 1 1 d R . .
H49C H 0.7221 0.0654 1.5761 0.277 Uiso 1 1 d R . .
C50 C 0.8773(7) -0.0030(6) 1.5024(8) 0.096(3) Uani 1 1 d U . .
H50A H 0.9085 -0.0025 1.4642 0.144 Uiso 1 1 calc R . .
H50B H 0.8716 -0.0600 1.5071 0.144 Uiso 1 1 calc R . .
H50C H 0.9122 0.0456 1.5624 0.144 Uiso 1 1 calc R . .
C51 C 0.7491(12) -0.0399(16) 1.1428(15) 0.142(6) Uani 0.697(8) 1 d PDU A 1
H51A H 0.7520 -0.0185 1.0984 0.212 Uiso 0.697(8) 1 calc PR A 1
H51B H 0.7361 -0.1049 1.1169 0.212 Uiso 0.697(8) 1 calc PR A 1
H51C H 0.8071 -0.0141 1.1961 0.212 Uiso 0.697(8) 1 calc PR A 1
C52 C 0.6068(15) 0.0316(16) 1.0988(15) 0.123(6) Uani 0.697(8) 1 d PDU A 1
H52A H 0.5423 0.0005 1.0702 0.184 Uiso 0.697(8) 1 calc PR A 1
H52B H 0.6296 0.0220 1.0527 0.184 Uiso 0.697(8) 1 calc PR A 1
H52C H 0.6152 0.0955 1.1311 0.184 Uiso 0.697(8) 1 calc PR A 1
C51' C 0.792(3) 0.016(2) 1.172(3) 0.106(9) Uani 0.303(8) 1 d PDU A 2
H51D H 0.7734 -0.0116 1.1072 0.159 Uiso 0.303(8) 1 d PR A 2
H51E H 0.8003 -0.0301 1.1953 0.159 Uiso 0.303(8) 1 d PR A 2
H51F H 0.8490 0.0621 1.2016 0.159 Uiso 0.303(8) 1 d PR A 2
C52' C 0.635(3) 0.050(4) 1.088(4) 0.116(10) Uani 0.303(8) 1 d PDU A 2
H52D H 0.6506 0.0993 1.0728 0.173 Uiso 0.303(8) 1 d PR A 2
H52E H 0.5722 0.0417 1.0810 0.173 Uiso 0.303(8) 1 d PR A 2
H52F H 0.6404 -0.0046 1.0469 0.173 Uiso 0.303(8) 1 d PR A 2
C53 C 0.7707(6) 0.4788(6) 1.4769(8) 0.089(3) Uani 1 1 d U . .
H53A H 0.8240 0.4559 1.4900 0.133 Uiso 1 1 calc R . .
H53B H 0.7888 0.5433 1.5131 0.133 Uiso 1 1 calc R . .
H53C H 0.7431 0.4662 1.4130 0.133 Uiso 1 1 calc R . .
C54 C 0.6081(5) 0.4877(5) 1.4827(6) 0.0698(19) Uani 1 1 d U . .
H54A H 0.5981 0.4926 1.4262 0.105 Uiso 1 1 calc R . .
H54B H 0.6309 0.5474 1.5321 0.105 Uiso 1 1 calc R . .
H54C H 0.5510 0.4571 1.4780 0.105 Uiso 1 1 calc R . .
C55 C -0.0090(10) -0.2345(10) 0.4665(9) 0.073(3) Uani 0.826(5) 1 d PU B 1
H55A H -0.0059 -0.2499 0.4086 0.109 Uiso 0.826(5) 1 calc PR B 1
H55B H 0.0523 -0.2123 0.5149 0.109 Uiso 0.826(5) 1 calc PR B 1
H55C H -0.0410 -0.1882 0.4762 0.109 Uiso 0.826(5) 1 calc PR B 1
C56 C -0.0097(11) -0.4110(12) 0.4303(9) 0.058(3) Uani 0.826(5) 1 d PU B 1
H56A H -0.0316 -0.4650 0.4356 0.087 Uiso 0.826(5) 1 calc PR B 1
H56B H 0.0554 -0.3865 0.4683 0.087 Uiso 0.826(5) 1 calc PR B 1
H56C H -0.0215 -0.4255 0.3676 0.087 Uiso 0.826(5) 1 calc PR B 1
C55' C -0.011(4) -0.251(5) 0.434(4) 0.058(9) Uani 0.174(5) 1 d PU B 2
H55D H -0.0347 -0.2159 0.4011 0.087 Uiso 0.174(5) 1 calc PR B 2
H55E H 0.0470 -0.2580 0.4327 0.087 Uiso 0.174(5) 1 calc PR B 2
H55F H -0.0015 -0.2200 0.4968 0.087 Uiso 0.174(5) 1 calc PR B 2
C56' C -0.019(5) -0.410(6) 0.406(4) 0.049(9) Uani 0.174(5) 1 d PU B 2
H56D H -0.0103 -0.4137 0.4625 0.073 Uiso 0.174(5) 1 calc PR B 2
H56E H 0.0406 -0.3917 0.4070 0.073 Uiso 0.174(5) 1 calc PR B 2
H56F H -0.0519 -0.4690 0.3558 0.073 Uiso 0.174(5) 1 calc PR B 2
C57 C -0.4324(7) -0.5334(7) 0.0929(6) 0.100(3) Uani 1 1 d U . .
H57A H -0.4924 -0.5570 0.0876 0.149 Uiso 1 1 calc R . .
H57B H -0.4299 -0.5628 0.0350 0.149 Uiso 1 1 calc R . .
H57C H -0.4210 -0.4692 0.1102 0.149 Uiso 1 1 calc R . .
C58 C -0.2494(7) -0.5166(7) 0.1611(7) 0.092(3) Uani 1 1 d U . .
H58A H -0.2453 -0.4562 0.1649 0.137 Uiso 1 1 calc R . .
H58B H -0.2558 -0.5567 0.1017 0.137 Uiso 1 1 calc R . .
H58C H -0.1944 -0.5168 0.2076 0.137 Uiso 1 1 calc R . .
C59 C -0.4983(5) -0.1104(5) 0.4565(6) 0.073(2) Uani 1 1 d U . .
H59A H -0.4498 -0.0716 0.5159 0.110 Uiso 1 1 calc R . .
H59B H -0.5566 -0.1147 0.4600 0.110 Uiso 1 1 calc R . .
H59C H -0.4982 -0.0855 0.4136 0.110 Uiso 1 1 calc R . .
C60 C -0.4620(5) -0.2397(5) 0.5195(5) 0.0630(17) Uani 1 1 d U . .
H60A H -0.4454 -0.2957 0.5122 0.094 Uiso 1 1 calc R . .
H60B H -0.5176 -0.2430 0.5284 0.094 Uiso 1 1 calc R . .
H60C H -0.4131 -0.1905 0.5719 0.094 Uiso 1 1 calc R . .
Pr1 Pr 0.692210(14) 0.190808(17) 1.390091(15) 0.02960(8) Uani 1 1 d . . .
Pr2 Pr -0.309165(14) -0.322036(16) 0.362771(15) 0.02658(8) Uani 1 1 d . . .
N1 N 0.0628(3) -0.1061(3) 1.1327(3) 0.0377(9) Uani 1 1 d . . .
N2 N -0.0728(3) -0.1712(3) 0.9930(3) 0.0381(9) Uani 1 1 d . . .
N3 N 0.0645(3) -0.0923(3) 0.9999(3) 0.0386(9) Uani 1 1 d . . .
N4 N 1.0648(2) 0.3982(3) 1.1489(3) 0.0338(8) Uani 1 1 d . . .
N5 N 0.9220(3) 0.3376(3) 1.0159(3) 0.0371(9) Uani 1 1 d . . .
N6 N 1.0565(3) 0.4074(3) 1.0123(3) 0.0354(9) Uani 1 1 d . . .
O1 O 0.5433(2) 0.0754(3) 1.3561(3) 0.0502(10) Uani 1 1 d . . .
O2 O 0.5314(3) 0.1495(3) 1.2701(3) 0.0624(13) Uani 1 1 d . . .
O3 O -0.2139(3) -0.1999(3) 1.3455(3) 0.0493(9) Uani 1 1 d . . .
O4 O -0.2950(3) -0.3244(3) 1.2201(3) 0.0506(10) Uani 1 1 d . . .
O5 O -0.2721(2) -0.3194(3) 0.5188(2) 0.0418(8) Uani 1 1 d . . .
O6 O -0.1855(3) -0.1997(3) 0.5276(2) 0.0446(9) Uani 1 1 d . . .
O7 O 0.7040(2) 0.2430(4) 1.2713(3) 0.0560(11) Uani 1 1 d . . .
O8 O 0.8361(3) 0.2593(4) 1.3799(3) 0.0569(12) Uani 1 1 d . . .
O9 O 1.5407(2) 0.5932(3) 1.3518(2) 0.0398(8) Uani 1 1 d . . .
O10 O 1.5285(2) 0.6279(3) 1.2354(2) 0.0398(8) Uani 1 1 d . . .
O11 O 0.8084(2) 0.3020(3) 0.5497(2) 0.0404(8) Uani 1 1 d . . .
O12 O 0.6829(2) 0.2257(3) 0.5452(2) 0.0472(9) Uani 1 1 d . . .
O13 O 0.7857(3) 0.1058(3) 1.4601(3) 0.0676(13) Uani 1 1 d . . .
O14 O 0.6905(5) 0.0552(4) 1.2644(4) 0.0838(17) Uani 1 1 d U . .
O15 O 0.6447(3) 0.3320(3) 1.4256(3) 0.0545(10) Uani 1 1 d . . .
O16 O -0.1635(2) -0.3638(3) 0.3919(3) 0.0543(10) Uani 1 1 d . . .
O17 O -0.3381(3) -0.4853(3) 0.2692(3) 0.0587(11) Uani 1 1 d . . .
O18 O -0.3847(3) -0.2056(3) 0.4179(3) 0.0510(9) Uani 1 1 d . . .
S1 S 0.77074(18) 0.01100(16) 1.4554(2) 0.1006(8) Uani 1 1 d U . .
S2 S 0.6648(3) -0.0087(3) 1.1731(2) 0.1021(16) Uani 0.697(8) 1 d PDU A 1
S2' S 0.7182(8) 0.0495(8) 1.1783(9) 0.115(4) Uani 0.303(8) 1 d PU A 2
S3 S 0.68955(12) 0.42528(11) 1.50418(11) 0.0551(4) Uani 1 1 d U A .
S4 S -0.06763(10) -0.32989(13) 0.46635(12) 0.0456(5) Uani 0.826(5) 1 d PU B 1
S4' S -0.0750(5) -0.3386(7) 0.3926(6) 0.051(2) Uani 0.174(5) 1 d PU B 2
S5 S -0.34735(13) -0.55433(12) 0.17793(14) 0.0722(5) Uani 1 1 d U B .
S6 S -0.48028(10) -0.22098(11) 0.41897(11) 0.0535(3) Uani 1 1 d U B .


_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
C1 O2 1.239(7) . ?
C1 O1 1.256(7) . ?
C1 C2 1.511(6) . ?
C1 Pr1 2.911(4) . ?
C2 C3 1.374(7) . ?
C2 C4 1.391(8) . ?
C3 C5 1.395(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.381(7) . ?
C4 H4 0.9300 . ?
C5 C7 1.383(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.470(6) . ?
C8 N3 1.342(6) . ?
C8 N1 1.348(6) . ?
C9 N1 1.329(6) . ?
C9 N2 1.335(6) . ?
C9 C10 1.493(6) . ?
C10 C12 1.377(6) . ?
C10 C11 1.385(7) . ?
C11 C13 1.380(7) . ?
C11 H11 0.9300 . ?
C12 C14 1.379(7) . ?
C12 H12 0.9300 . ?
C13 C15 1.380(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.511(6) . ?
C16 O3 1.252(6) . ?
C16 O4 1.258(6) . ?
C16 Pr2 2.890(4) 1_556 ?
C17 N2 1.337(6) . ?
C17 N3 1.344(6) . ?
C17 C18 1.476(6) . ?
C18 C20 1.394(6) . ?
C18 C19 1.396(6) . ?
C19 C21 1.385(6) . ?
C19 H19 0.9300 . ?
C20 C22 1.395(7) . ?
C20 H20 0.9300 . ?
C21 C23 1.397(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.515(6) . ?
C24 O6 1.242(6) . ?
C24 O5 1.261(6) . ?
C24 Pr2 2.945(5) . ?
C25 O7 1.242(6) . ?
C25 O8 1.263(6) . ?
C25 C26 1.513(6) . ?
C25 Pr1 2.899(5) . ?
C26 C28 1.382(7) . ?
C26 C27 1.383(6) . ?
C27 C29 1.382(6) . ?
C27 H27 0.9300 . ?
C28 C30 1.377(7) . ?
C28 H28 0.9300 . ?
C29 C31 1.386(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.482(6) . ?
C32 N4 1.338(6) . ?
C32 N5 1.341(6) . ?
C33 N6 1.323(6) . ?
C33 N4 1.341(6) . ?
C33 C34 1.488(5) . ?
C34 C36 1.383(6) . ?
C34 C35 1.387(6) . ?
C35 C37 1.389(6) . ?
C35 H35 0.9300 . ?
C36 C38 1.392(6) . ?
C36 H36 0.9300 . ?
C37 C39 1.384(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.502(5) . ?
C40 O9 1.262(6) . ?
C40 O10 1.262(6) . ?
C40 Pr2 2.906(4) 1_766 ?
C41 N6 1.333(6) . ?
C41 N5 1.335(6) . ?
C41 C42 1.486(6) . ?
C42 C44 1.379(6) . ?
C42 C43 1.391(6) . ?
C43 C45 1.389(7) . ?
C43 H43 0.9300 . ?
C44 C46 1.392(7) . ?
C44 H44 0.9300 . ?
C45 C47 1.387(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.494(6) . ?
C48 O11 1.262(6) . ?
C48 O12 1.272(5) . ?
C48 Pr1 2.904(4) 1_554 ?
C49 S1 1.868(17) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 S1 1.699(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 S2 1.688(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 S2 1.68(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C51' S2' 1.39(3) . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C52' S2' 1.66(4) . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
C53 S3 1.780(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 S3 1.766(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 S4 1.730(16) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 S4 1.766(18) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55' S4' 1.43(6) . ?
C55' H55D 0.9600 . ?
C55' H55E 0.9600 . ?
C55' H55F 0.9600 . ?
C56' S4' 1.59(8) . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
C57 S5 1.779(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 S5 1.788(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 S6 1.787(7) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 S6 1.789(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Pr1 O13 2.450(4) . ?
Pr1 O15 2.453(4) . ?
Pr1 O14 2.481(5) . ?
Pr1 O2 2.501(4) . ?
Pr1 O11 2.532(3) 1_556 ?
Pr1 O7 2.533(4) . ?
Pr1 O8 2.552(4) . ?
Pr1 O12 2.589(4) 1_556 ?
Pr1 O1 2.622(4) . ?
Pr1 C48 2.904(4) 1_556 ?
Pr2 O16 2.448(4) . ?
Pr2 O18 2.464(4) . ?
Pr2 O17 2.467(4) . ?
Pr2 O5 2.518(3) . ?
Pr2 O4 2.532(4) 1_554 ?
Pr2 O10 2.548(3) 1_344 ?
Pr2 O3 2.548(4) 1_554 ?
Pr2 O9 2.561(3) 1_344 ?
Pr2 O6 2.665(4) . ?
Pr2 C16 2.890(4) 1_554 ?
Pr2 C40 2.906(4) 1_344 ?
O3 Pr2 2.548(4) 1_556 ?
O4 Pr2 2.532(4) 1_556 ?
O9 Pr2 2.561(3) 1_766 ?
O10 Pr2 2.548(3) 1_766 ?
O11 Pr1 2.532(3) 1_554 ?
O12 Pr1 2.589(4) 1_554 ?
O13 S1 1.509(5) . ?
O14 S2 1.420(6) . ?
O14 S2' 1.670(13) . ?
O15 S3 1.509(4) . ?
O16 S4' 1.434(9) . ?
O16 S4 1.494(4) . ?
O17 S5 1.520(5) . ?
O18 S6 1.541(4) . ?
S2' H51D 1.8431 . ?

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
O2 C1 O1 122.9(4) . . ?
O2 C1 C2 118.2(5) . . ?
O1 C1 C2 118.9(5) . . ?
O2 C1 Pr1 58.6(3) . . ?
O1 C1 Pr1 64.3(3) . . ?
C2 C1 Pr1 176.1(4) . . ?
C3 C2 C4 118.8(4) . . ?
C3 C2 C1 121.3(5) . . ?
C4 C2 C1 119.9(5) . . ?
C2 C3 C5 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C5 C3 H3 119.9 . . ?
C6 C4 C2 121.3(5) . . ?
C6 C4 H4 119.4 . . ?
C2 C4 H4 119.4 . . ?
C7 C5 C3 120.9(5) . . ?
C7 C5 H5 119.6 . . ?
C3 C5 H5 119.6 . . ?
C4 C6 C7 119.9(5) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C7 C6 118.8(4) . . ?
C5 C7 C8 119.9(4) . . ?
C6 C7 C8 121.3(4) . . ?
N3 C8 N1 124.7(4) . . ?
N3 C8 C7 118.6(4) . . ?
N1 C8 C7 116.6(4) . . ?
N1 C9 N2 125.7(4) . . ?
N1 C9 C10 117.1(4) . . ?
N2 C9 C10 117.1(4) . . ?
C12 C10 C11 119.5(4) . . ?
C12 C10 C9 120.4(4) . . ?
C11 C10 C9 120.1(4) . . ?
C13 C11 C10 119.8(5) . . ?
C13 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C12 C14 120.5(5) . . ?
C10 C12 H12 119.8 . . ?
C14 C12 H12 119.8 . . ?
C15 C13 C11 121.0(5) . . ?
C15 C13 H13 119.5 . . ?
C11 C13 H13 119.5 . . ?
C12 C14 C15 120.4(5) . . ?
C12 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C13 C15 C14 118.7(4) . . ?
C13 C15 C16 120.9(4) . . ?
C14 C15 C16 120.4(4) . . ?
O3 C16 O4 121.7(4) . . ?
O3 C16 C15 120.0(4) . . ?
O4 C16 C15 118.3(4) . . ?
O3 C16 Pr2 61.7(2) . 1_556 ?
O4 C16 Pr2 61.0(2) . 1_556 ?
C15 C16 Pr2 167.3(3) . 1_556 ?
N2 C17 N3 124.9(4) . . ?
N2 C17 C18 117.3(4) . . ?
N3 C17 C18 117.8(4) . . ?
C20 C18 C19 118.8(4) . . ?
C20 C18 C17 121.8(4) . . ?
C19 C18 C17 119.4(4) . . ?
C21 C19 C18 120.6(4) . . ?
C21 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C20 C22 120.4(4) . . ?
C18 C20 H20 119.8 . . ?
C22 C20 H20 119.8 . . ?
C19 C21 C23 120.5(4) . . ?
C19 C21 H21 119.7 . . ?
C23 C21 H21 119.7 . . ?
C23 C22 C20 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C20 C22 H22 119.7 . . ?
C22 C23 C21 119.1(4) . . ?
C22 C23 C24 121.1(4) . . ?
C21 C23 C24 119.7(4) . . ?
O6 C24 O5 122.9(4) . . ?
O6 C24 C23 120.0(4) . . ?
O5 C24 C23 117.0(4) . . ?
O6 C24 Pr2 64.8(3) . . ?
O5 C24 Pr2 58.1(2) . . ?
C23 C24 Pr2 174.9(3) . . ?
O7 C25 O8 121.7(4) . . ?
O7 C25 C26 119.1(5) . . ?
O8 C25 C26 119.2(4) . . ?
O7 C25 Pr1 60.6(3) . . ?
O8 C25 Pr1 61.6(2) . . ?
C26 C25 Pr1 173.6(4) . . ?
C28 C26 C27 119.7(4) . . ?
C28 C26 C25 119.3(4) . . ?
C27 C26 C25 120.9(4) . . ?
C29 C27 C26 120.1(4) . . ?
C29 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C30 C28 C26 120.3(4) . . ?
C30 C28 H28 119.9 . . ?
C26 C28 H28 119.9 . . ?
C27 C29 C31 120.3(4) . . ?
C27 C29 H29 119.9 . . ?
C31 C29 H29 119.9 . . ?
C28 C30 C31 120.3(4) . . ?
C28 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C29 C31 C30 119.2(4) . . ?
C29 C31 C32 120.7(4) . . ?
C30 C31 C32 120.2(4) . . ?
N4 C32 N5 125.1(4) . . ?
N4 C32 C31 117.7(4) . . ?
N5 C32 C31 117.2(4) . . ?
N6 C33 N4 125.2(4) . . ?
N6 C33 C34 117.7(4) . . ?
N4 C33 C34 117.0(4) . . ?
C36 C34 C35 119.7(4) . . ?
C36 C34 C33 119.8(4) . . ?
C35 C34 C33 120.6(4) . . ?
C34 C35 C37 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C37 C35 H35 119.8 . . ?
C34 C36 C38 120.1(4) . . ?
C34 C36 H36 119.9 . . ?
C38 C36 H36 119.9 . . ?
C39 C37 C35 119.9(4) . . ?
C39 C37 H37 120.0 . . ?
C35 C37 H37 120.0 . . ?
C39 C38 C36 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C36 C38 H38 120.0 . . ?
C37 C39 C38 119.9(4) . . ?
C37 C39 C40 119.5(4) . . ?
C38 C39 C40 120.6(4) . . ?
O9 C40 O10 122.8(4) . . ?
O9 C40 C39 118.8(4) . . ?
O10 C40 C39 118.5(4) . . ?
O9 C40 Pr2 61.7(2) . 1_766 ?
O10 C40 Pr2 61.1(2) . 1_766 ?
C39 C40 Pr2 179.4(4) . 1_766 ?
N6 C41 N5 125.0(4) . . ?
N6 C41 C42 117.4(4) . . ?
N5 C41 C42 117.6(4) . . ?
C44 C42 C43 119.6(4) . . ?
C44 C42 C41 119.9(4) . . ?
C43 C42 C41 120.5(4) . . ?
C45 C43 C42 119.9(4) . . ?
C45 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C44 C46 120.1(4) . . ?
C42 C44 H44 120.0 . . ?
C46 C44 H44 120.0 . . ?
C47 C45 C43 120.8(4) . . ?
C47 C45 H45 119.6 . . ?
C43 C45 H45 119.6 . . ?
C47 C46 C44 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C44 C46 H46 119.6 . . ?
C46 C47 C45 118.8(4) . . ?
C46 C47 C48 119.8(4) . . ?
C45 C47 C48 121.4(4) . . ?
O11 C48 O12 122.2(4) . . ?
O11 C48 C47 118.3(4) . . ?
O12 C48 C47 119.6(4) . . ?
O11 C48 Pr1 60.5(2) . 1_554 ?
O12 C48 Pr1 63.1(2) . 1_554 ?
C47 C48 Pr1 165.9(4) . 1_554 ?
S1 C49 H49A 108.1 . . ?
S1 C49 H49B 108.7 . . ?
H49A C49 H49B 109.5 . . ?
S1 C49 H49C 111.7 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S2 C51 H51D 121.4 . . ?
H51A C51 H51D 17.3 . . ?
H51B C51 H51D 112.6 . . ?
H51C C51 H51D 92.8 . . ?
S2 C51 H51E 108.7 . . ?
H51A C51 H51E 123.1 . . ?
H51B C51 H51E 95.4 . . ?
H51C C51 H51E 16.0 . . ?
H51D C51 H51E 105.9 . . ?
S2 C52 H52D 125.2 . . ?
H52A C52 H52D 125.0 . . ?
H52B C52 H52D 49.5 . . ?
H52C C52 H52D 60.0 . . ?
S2 C52 H52E 148.8 . . ?
H52A C52 H52E 47.0 . . ?
H52B C52 H52E 99.2 . . ?
H52C C52 H52E 70.6 . . ?
H52D C52 H52E 82.9 . . ?
S2 C52 H52F 90.9 . . ?
H52A C52 H52F 107.9 . . ?
H52B C52 H52F 21.4 . . ?
H52C C52 H52F 127.6 . . ?
H52D C52 H52F 68.7 . . ?
H52E C52 H52F 114.2 . . ?
S2' C51' H51D 101.8 . . ?
S2' C51' H51E 113.3 . . ?
H51D C51' H51E 109.5 . . ?
S2' C51' H51F 113.0 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
S2' C52' H52D 113.7 . . ?
S2' C52' H52E 121.1 . . ?
H52D C52' H52E 109.5 . . ?
S2' C52' H52F 91.8 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
S3 C53 H53A 109.5 . . ?
S3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S3 C54 H54A 109.5 . . ?
S3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
S3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
S4' C55' H55D 109.5 . . ?
S4' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
S4' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
S4' C56' H56D 109.5 . . ?
S4' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
S4' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
S5 C57 H57A 109.5 . . ?
S5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S5 C58 H58A 109.5 . . ?
S5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S6 C59 H59A 109.5 . . ?
S6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 Pr1 O15 143.16(16) . . ?
O13 Pr1 O14 72.19(19) . . ?
O15 Pr1 O14 144.35(18) . . ?
O13 Pr1 O2 133.88(17) . . ?
O15 Pr1 O2 74.87(16) . . ?
O14 Pr1 O2 78.4(2) . . ?
O13 Pr1 O11 72.32(15) . 1_556 ?
O15 Pr1 O11 72.90(13) . 1_556 ?
O14 Pr1 O11 136.39(19) . 1_556 ?
O2 Pr1 O11 145.17(16) . 1_556 ?
O13 Pr1 O7 127.97(17) . . ?
O15 Pr1 O7 76.27(16) . . ?
O14 Pr1 O7 73.79(19) . . ?
O2 Pr1 O7 73.52(13) . . ?
O11 Pr1 O7 110.64(13) 1_556 . ?
O13 Pr1 O8 85.95(17) . . ?
O15 Pr1 O8 94.17(17) . . ?
O14 Pr1 O8 81.7(2) . . ?
O2 Pr1 O8 124.26(13) . . ?
O11 Pr1 O8 71.30(12) 1_556 . ?
O7 Pr1 O8 50.95(12) . . ?
O13 Pr1 O12 73.78(16) . 1_556 ?
O15 Pr1 O12 75.27(15) . 1_556 ?
O14 Pr1 O12 136.18(18) . 1_556 ?
O2 Pr1 O12 107.52(14) . 1_556 ?
O11 Pr1 O12 51.30(11) 1_556 1_556 ?
O7 Pr1 O12 150.02(16) . 1_556 ?
O8 Pr1 O12 122.39(12) . 1_556 ?
O13 Pr1 O1 89.11(16) . . ?
O15 Pr1 O1 100.46(15) . . ?
O14 Pr1 O1 79.71(19) . . ?
O2 Pr1 O1 50.60(13) . . ?
O11 Pr1 O1 124.00(11) 1_556 . ?
O7 Pr1 O1 121.76(13) . . ?
O8 Pr1 O1 161.40(15) . . ?
O12 Pr1 O1 72.97(12) 1_556 . ?
O13 Pr1 C25 106.69(17) . . ?
O15 Pr1 C25 86.49(16) . . ?
O14 Pr1 C25 74.48(19) . . ?
O2 Pr1 C25 98.48(15) . . ?
O11 Pr1 C25 92.42(13) 1_556 . ?
O7 Pr1 C25 25.29(13) . . ?
O8 Pr1 C25 25.79(13) . . ?
O12 Pr1 C25 142.62(14) 1_556 . ?
O1 Pr1 C25 143.46(14) . . ?
O13 Pr1 C48 67.97(16) . 1_556 ?
O15 Pr1 C48 75.44(14) . 1_556 ?
O14 Pr1 C48 140.15(18) . 1_556 ?
O2 Pr1 C48 130.57(16) . 1_556 ?
O11 Pr1 C48 25.69(12) 1_556 1_556 ?
O7 Pr1 C48 134.22(15) . 1_556 ?
O8 Pr1 C48 96.42(13) . 1_556 ?
O12 Pr1 C48 25.97(12) 1_556 1_556 ?
O1 Pr1 C48 98.32(13) . 1_556 ?
C25 Pr1 C48 118.07(14) . 1_556 ?
O13 Pr1 C1 112.36(17) . . ?
O15 Pr1 C1 87.14(15) . . ?
O14 Pr1 C1 78.1(2) . . ?
O2 Pr1 C1 25.03(15) . . ?
O11 Pr1 C1 139.67(13) 1_556 . ?
O7 Pr1 C1 97.53(14) . . ?
O8 Pr1 C1 146.58(14) . . ?
O12 Pr1 C1 90.27(13) 1_556 . ?
O1 Pr1 C1 25.57(14) . . ?
C25 Pr1 C1 121.59(15) . . ?
C48 Pr1 C1 116.09(14) 1_556 . ?
O16 Pr2 O18 145.27(14) . . ?
O16 Pr2 O17 69.74(15) . . ?
O18 Pr2 O17 143.18(14) . . ?
O16 Pr2 O5 80.33(14) . . ?
O18 Pr2 O5 81.37(14) . . ?
O17 Pr2 O5 101.10(15) . . ?
O16 Pr2 O4 82.66(15) . 1_554 ?
O18 Pr2 O4 110.83(15) . 1_554 ?
O17 Pr2 O4 77.02(16) . 1_554 ?
O5 Pr2 O4 162.40(13) . 1_554 ?
O16 Pr2 O10 139.65(14) . 1_344 ?
O18 Pr2 O10 74.56(14) . 1_344 ?
O17 Pr2 O10 74.09(14) . 1_344 ?
O5 Pr2 O10 124.49(11) . 1_344 ?
O4 Pr2 O10 72.24(11) 1_554 1_344 ?
O16 Pr2 O3 78.47(15) . 1_554 ?
O18 Pr2 O3 85.69(14) . 1_554 ?
O17 Pr2 O3 121.88(15) . 1_554 ?
O5 Pr2 O3 120.19(12) . 1_554 ?
O4 Pr2 O3 51.12(12) 1_554 1_554 ?
O10 Pr2 O3 107.10(12) 1_344 1_554 ?
O16 Pr2 O9 128.09(14) . 1_344 ?
O18 Pr2 O9 73.58(13) . 1_344 ?
O17 Pr2 O9 71.95(14) . 1_344 ?
O5 Pr2 O9 74.11(11) . 1_344 ?
O4 Pr2 O9 120.76(11) 1_554 1_344 ?
O10 Pr2 O9 51.42(11) 1_344 1_344 ?
O3 Pr2 O9 153.12(14) 1_554 1_344 ?
O16 Pr2 O6 72.43(14) . . ?
O18 Pr2 O6 73.16(14) . . ?
O17 Pr2 O6 135.84(14) . . ?
O5 Pr2 O6 50.11(11) . . ?
O4 Pr2 O6 119.70(11) 1_554 . ?
O10 Pr2 O6 147.73(13) 1_344 . ?
O3 Pr2 O6 70.21(11) 1_554 . ?
O9 Pr2 O6 117.82(11) 1_344 . ?
O16 Pr2 C16 76.77(14) . 1_554 ?
O18 Pr2 C16 101.30(14) . 1_554 ?
O17 Pr2 C16 98.44(16) . 1_554 ?
O5 Pr2 C16 142.39(12) . 1_554 ?
O4 Pr2 C16 25.76(13) 1_554 1_554 ?
O10 Pr2 C16 91.68(12) 1_344 1_554 ?
O3 Pr2 C16 25.64(13) 1_554 1_554 ?
O9 Pr2 C16 143.04(12) 1_344 1_554 ?
O6 Pr2 C16 94.25(12) . 1_554 ?
O16 Pr2 C40 139.63(14) . 1_344 ?
O18 Pr2 C40 72.58(14) . 1_344 ?
O17 Pr2 C40 70.78(14) . 1_344 ?
O5 Pr2 C40 99.40(12) . 1_344 ?
O4 Pr2 C40 96.47(12) 1_554 1_344 ?
O10 Pr2 C40 25.70(12) 1_344 1_344 ?
O3 Pr2 C40 131.27(14) 1_554 1_344 ?
O9 Pr2 C40 25.72(12) 1_344 1_344 ?
O6 Pr2 C40 136.98(13) . 1_344 ?
C16 Pr2 C40 117.35(13) 1_554 1_344 ?
O16 Pr2 C24 75.24(15) . . ?
O18 Pr2 C24 75.64(15) . . ?
O17 Pr2 C24 120.44(15) . . ?
O5 Pr2 C24 25.17(12) . . ?
O4 Pr2 C24 143.11(12) 1_554 . ?
O10 Pr2 C24 141.00(12) 1_344 . ?
O3 Pr2 C24 95.11(13) 1_554 . ?
O9 Pr2 C24 96.07(12) 1_344 . ?
O6 Pr2 C24 24.94(12) . . ?
C16 Pr2 C24 118.53(13) 1_554 . ?
C40 Pr2 C24 119.49(13) 1_344 . ?
C9 N1 C8 114.7(4) . . ?
C9 N2 C17 114.9(4) . . ?
C8 N3 C17 114.9(4) . . ?
C32 N4 C33 114.5(4) . . ?
C41 N5 C32 114.6(4) . . ?
C33 N6 C41 115.4(4) . . ?
C1 O1 Pr1 90.2(3) . . ?
C1 O2 Pr1 96.3(3) . . ?
C16 O3 Pr2 92.6(3) . 1_556 ?
C16 O4 Pr2 93.2(3) . 1_556 ?
C24 O5 Pr2 96.7(3) . . ?
C24 O6 Pr2 90.3(3) . . ?
C25 O7 Pr1 94.1(3) . . ?
C25 O8 Pr1 92.6(3) . . ?
C40 O9 Pr2 92.6(3) . 1_766 ?
C40 O10 Pr2 93.2(3) . 1_766 ?
C48 O11 Pr1 93.9(3) . 1_554 ?
C48 O12 Pr1 91.0(3) . 1_554 ?
S1 O13 Pr1 136.4(3) . . ?
S2 O14 S2' 43.4(4) . . ?
S2 O14 Pr1 157.8(5) . . ?
S2' O14 Pr1 129.0(5) . . ?
S3 O15 Pr1 132.8(2) . . ?
S4' O16 S4 47.7(4) . . ?
S4' O16 Pr2 141.3(5) . . ?
S4 O16 Pr2 138.2(3) . . ?
S5 O17 Pr2 144.2(3) . . ?
S6 O18 Pr2 127.4(2) . . ?
O13 S1 C50 106.2(4) . . ?
O13 S1 C49 104.9(6) . . ?
C50 S1 C49 89.2(7) . . ?
O14 S2 C52 109.9(9) . . ?
O14 S2 C51 118.2(9) . . ?
C52 S2 C51 105.5(11) . . ?
C51' S2' C52' 122(2) . . ?
C51' S2' O14 119.1(18) . . ?
C52' S2' O14 115.3(19) . . ?
C51' S2' H51D 30.6 . . ?
C52' S2' H51D 91.6 . . ?
O14 S2' H51D 143.2 . . ?
O15 S3 C54 104.9(3) . . ?
O15 S3 C53 104.6(4) . . ?
C54 S3 C53 98.0(4) . . ?
O16 S4 C55 109.5(6) . . ?
O16 S4 C56 105.8(5) . . ?
C55 S4 C56 102.5(8) . . ?
O16 S4' C55' 130(3) . . ?
O16 S4' C56' 111(3) . . ?
C55' S4' C56' 108(4) . . ?
O17 S5 C57 105.3(4) . . ?
O17 S5 C58 107.8(4) . . ?
C57 S5 C58 98.4(6) . . ?
O18 S6 C59 104.9(3) . . ?
O18 S6 C60 105.0(3) . . ?
C59 S6 C60 99.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -172.8(6) . . . . ?
O1 C1 C2 C3 5.7(8) . . . . ?
Pr1 C1 C2 C3 -138(5) . . . . ?
O2 C1 C2 C4 6.6(9) . . . . ?
O1 C1 C2 C4 -174.9(6) . . . . ?
Pr1 C1 C2 C4 42(6) . . . . ?
C4 C2 C3 C5 1.1(10) . . . . ?
C1 C2 C3 C5 -179.5(6) . . . . ?
C3 C2 C4 C6 -2.8(11) . . . . ?
C1 C2 C4 C6 177.8(7) . . . . ?
C2 C3 C5 C7 1.8(10) . . . . ?
C2 C4 C6 C7 1.6(12) . . . . ?
C3 C5 C7 C6 -3.0(10) . . . . ?
C3 C5 C7 C8 178.1(6) . . . . ?
C4 C6 C7 C5 1.3(11) . . . . ?
C4 C6 C7 C8 -179.9(7) . . . . ?
C5 C7 C8 N3 -158.9(6) . . . . ?
C6 C7 C8 N3 22.3(9) . . . . ?
C5 C7 C8 N1 20.2(8) . . . . ?
C6 C7 C8 N1 -158.6(6) . . . . ?
N1 C9 C10 C12 -158.3(5) . . . . ?
N2 C9 C10 C12 23.0(8) . . . . ?
N1 C9 C10 C11 22.4(8) . . . . ?
N2 C9 C10 C11 -156.3(6) . . . . ?
C12 C10 C11 C13 -2.5(10) . . . . ?
C9 C10 C11 C13 176.9(6) . . . . ?
C11 C10 C12 C14 0.0(10) . . . . ?
C9 C10 C12 C14 -179.3(6) . . . . ?
C10 C11 C13 C15 2.6(11) . . . . ?
C10 C12 C14 C15 2.4(10) . . . . ?
C11 C13 C15 C14 -0.3(10) . . . . ?
C11 C13 C15 C16 179.2(6) . . . . ?
C12 C14 C15 C13 -2.2(10) . . . . ?
C12 C14 C15 C16 178.3(5) . . . . ?
C13 C15 C16 O3 10.7(8) . . . . ?
C14 C15 C16 O3 -169.9(5) . . . . ?
C13 C15 C16 O4 -166.9(6) . . . . ?
C14 C15 C16 O4 12.6(8) . . . . ?
C13 C15 C16 Pr2 -83.5(17) . . . 1_556 ?
C14 C15 C16 Pr2 95.9(15) . . . 1_556 ?
N2 C17 C18 C20 169.5(5) . . . . ?
N3 C17 C18 C20 -11.9(8) . . . . ?
N2 C17 C18 C19 -12.4(8) . . . . ?
N3 C17 C18 C19 166.2(5) . . . . ?
C20 C18 C19 C21 1.2(9) . . . . ?
C17 C18 C19 C21 -176.9(6) . . . . ?
C19 C18 C20 C22 0.2(9) . . . . ?
C17 C18 C20 C22 178.3(5) . . . . ?
C18 C19 C21 C23 -0.9(10) . . . . ?
C18 C20 C22 C23 -2.0(9) . . . . ?
C20 C22 C23 C21 2.2(9) . . . . ?
C20 C22 C23 C24 -176.0(5) . . . . ?
C19 C21 C23 C22 -0.8(9) . . . . ?
C19 C21 C23 C24 177.5(6) . . . . ?
C22 C23 C24 O6 -14.2(8) . . . . ?
C21 C23 C24 O6 167.6(5) . . . . ?
C22 C23 C24 O5 163.1(5) . . . . ?
C21 C23 C24 O5 -15.2(8) . . . . ?
C22 C23 C24 Pr2 149(4) . . . . ?
C21 C23 C24 Pr2 -29(4) . . . . ?
O7 C25 C26 C28 -11.7(9) . . . . ?
O8 C25 C26 C28 169.4(6) . . . . ?
Pr1 C25 C26 C28 74(3) . . . . ?
O7 C25 C26 C27 170.4(6) . . . . ?
O8 C25 C26 C27 -8.5(9) . . . . ?
Pr1 C25 C26 C27 -104(3) . . . . ?
C28 C26 C27 C29 2.6(10) . . . . ?
C25 C26 C27 C29 -179.6(6) . . . . ?
C27 C26 C28 C30 -0.8(10) . . . . ?
C25 C26 C28 C30 -178.7(6) . . . . ?
C26 C27 C29 C31 -2.0(10) . . . . ?
C26 C28 C30 C31 -1.5(10) . . . . ?
C27 C29 C31 C30 -0.3(9) . . . . ?
C27 C29 C31 C32 179.0(6) . . . . ?
C28 C30 C31 C29 2.1(9) . . . . ?
C28 C30 C31 C32 -177.2(6) . . . . ?
C29 C31 C32 N4 -4.2(8) . . . . ?
C30 C31 C32 N4 175.1(5) . . . . ?
C29 C31 C32 N5 175.2(5) . . . . ?
C30 C31 C32 N5 -5.5(8) . . . . ?
N6 C33 C34 C36 3.5(7) . . . . ?
N4 C33 C34 C36 -177.9(5) . . . . ?
N6 C33 C34 C35 -176.7(5) . . . . ?
N4 C33 C34 C35 1.9(8) . . . . ?
C36 C34 C35 C37 -1.4(9) . . . . ?
C33 C34 C35 C37 178.8(5) . . . . ?
C35 C34 C36 C38 -0.1(9) . . . . ?
C33 C34 C36 C38 179.7(5) . . . . ?
C34 C35 C37 C39 1.4(10) . . . . ?
C34 C36 C38 C39 1.7(9) . . . . ?
C35 C37 C39 C38 0.2(9) . . . . ?
C35 C37 C39 C40 178.5(5) . . . . ?
C36 C38 C39 C37 -1.7(9) . . . . ?
C36 C38 C39 C40 180.0(5) . . . . ?
C37 C39 C40 O9 8.0(8) . . . . ?
C38 C39 C40 O9 -173.7(5) . . . . ?
C37 C39 C40 O10 -171.1(5) . . . . ?
C38 C39 C40 O10 7.2(8) . . . . ?
C37 C39 C40 Pr2 150(35) . . . 1_766 ?
C38 C39 C40 Pr2 -32(36) . . . 1_766 ?
N6 C41 C42 C44 -0.4(8) . . . . ?
N5 C41 C42 C44 -179.0(6) . . . . ?
N6 C41 C42 C43 180.0(5) . . . . ?
N5 C41 C42 C43 1.4(8) . . . . ?
C44 C42 C43 C45 2.6(10) . . . . ?
C41 C42 C43 C45 -177.8(6) . . . . ?
C43 C42 C44 C46 -1.8(10) . . . . ?
C41 C42 C44 C46 178.6(6) . . . . ?
C42 C43 C45 C47 -1.0(10) . . . . ?
C42 C44 C46 C47 -0.6(11) . . . . ?
C44 C46 C47 C45 2.2(10) . . . . ?
C44 C46 C47 C48 -176.8(6) . . . . ?
C43 C45 C47 C46 -1.4(10) . . . . ?
C43 C45 C47 C48 177.6(6) . . . . ?
C46 C47 C48 O11 -3.8(8) . . . . ?
C45 C47 C48 O11 177.2(5) . . . . ?
C46 C47 C48 O12 174.0(6) . . . . ?
C45 C47 C48 O12 -5.0(8) . . . . ?
C46 C47 C48 Pr1 77.1(14) . . . 1_554 ?
C45 C47 C48 Pr1 -101.9(13) . . . 1_554 ?
O7 C25 Pr1 O13 150.3(4) . . . . ?
O8 C25 Pr1 O13 -37.8(4) . . . . ?
C26 C25 Pr1 O13 61(3) . . . . ?
O7 C25 Pr1 O15 -64.7(4) . . . . ?
O8 C25 Pr1 O15 107.1(4) . . . . ?
C26 C25 Pr1 O15 -154(3) . . . . ?
O7 C25 Pr1 O14 84.8(4) . . . . ?
O8 C25 Pr1 O14 -103.3(4) . . . . ?
C26 C25 Pr1 O14 -4(3) . . . . ?
O7 C25 Pr1 O2 9.4(4) . . . . ?
O8 C25 Pr1 O2 -178.8(4) . . . . ?
C26 C25 Pr1 O2 -80(3) . . . . ?
O7 C25 Pr1 O11 -137.4(4) . . . 1_556 ?
O8 C25 Pr1 O11 34.4(4) . . . 1_556 ?
C26 C25 Pr1 O11 133(3) . . . 1_556 ?
O8 C25 Pr1 O7 171.8(6) . . . . ?
C26 C25 Pr1 O7 -89(3) . . . . ?
O7 C25 Pr1 O8 -171.8(6) . . . . ?
C26 C25 Pr1 O8 99(3) . . . . ?
O7 C25 Pr1 O12 -124.7(4) . . . 1_556 ?
O8 C25 Pr1 O12 47.1(5) . . . 1_556 ?
C26 C25 Pr1 O12 146(3) . . . 1_556 ?
O7 C25 Pr1 O1 38.1(5) . . . . ?
O8 C25 Pr1 O1 -150.0(4) . . . . ?
C26 C25 Pr1 O1 -51(3) . . . . ?
O7 C25 Pr1 C48 -136.2(4) . . . 1_556 ?
O8 C25 Pr1 C48 35.7(4) . . . 1_556 ?
C26 C25 Pr1 C48 135(3) . . . 1_556 ?
O7 C25 Pr1 C1 19.7(4) . . . . ?
O8 C25 Pr1 C1 -168.4(4) . . . . ?
C26 C25 Pr1 C1 -70(3) . . . . ?
O2 C1 Pr1 O13 -152.9(4) . . . . ?
O1 C1 Pr1 O13 26.1(4) . . . . ?
C2 C1 Pr1 O13 171(5) . . . . ?
O2 C1 Pr1 O15 59.3(4) . . . . ?
O1 C1 Pr1 O15 -121.7(3) . . . . ?
C2 C1 Pr1 O15 23(5) . . . . ?
O2 C1 Pr1 O14 -88.1(4) . . . . ?
O1 C1 Pr1 O14 90.9(4) . . . . ?
C2 C1 Pr1 O14 -125(5) . . . . ?
O1 C1 Pr1 O2 179.0(6) . . . . ?
C2 C1 Pr1 O2 -37(5) . . . . ?
O2 C1 Pr1 O11 118.4(4) . . . 1_556 ?
O1 C1 Pr1 O11 -62.6(4) . . . 1_556 ?
C2 C1 Pr1 O11 82(5) . . . 1_556 ?
O2 C1 Pr1 O7 -16.5(4) . . . . ?
O1 C1 Pr1 O7 162.6(3) . . . . ?
C2 C1 Pr1 O7 -53(5) . . . . ?
O2 C1 Pr1 O8 -33.9(5) . . . . ?
O1 C1 Pr1 O8 145.1(3) . . . . ?
C2 C1 Pr1 O8 -70(5) . . . . ?
O2 C1 Pr1 O12 134.5(4) . . . 1_556 ?
O1 C1 Pr1 O12 -46.5(3) . . . 1_556 ?
C2 C1 Pr1 O12 98(5) . . . 1_556 ?
O2 C1 Pr1 O1 -179.0(6) . . . . ?
C2 C1 Pr1 O1 144(6) . . . . ?
O2 C1 Pr1 C25 -24.8(5) . . . . ?
O1 C1 Pr1 C25 154.2(3) . . . . ?
C2 C1 Pr1 C25 -61(5) . . . . ?
O2 C1 Pr1 C48 131.5(4) . . . 1_556 ?
O1 C1 Pr1 C48 -49.5(4) . . . 1_556 ?
C2 C1 Pr1 C48 95(5) . . . 1_556 ?
O6 C24 Pr2 O16 80.0(3) . . . . ?
O5 C24 Pr2 O16 -98.8(3) . . . . ?
C23 C24 Pr2 O16 -84(4) . . . . ?
O6 C24 Pr2 O18 -80.9(3) . . . . ?
O5 C24 Pr2 O18 100.4(3) . . . . ?
C23 C24 Pr2 O18 115(4) . . . . ?
O6 C24 Pr2 O17 135.2(3) . . . . ?
O5 C24 Pr2 O17 -43.5(4) . . . . ?
C23 C24 Pr2 O17 -29(4) . . . . ?
O6 C24 Pr2 O5 178.7(5) . . . . ?
C23 C24 Pr2 O5 15(4) . . . . ?
O6 C24 Pr2 O4 24.8(5) . . . 1_554 ?
O5 C24 Pr2 O4 -153.9(3) . . . 1_554 ?
C23 C24 Pr2 O4 -139(4) . . . 1_554 ?
O6 C24 Pr2 O10 -122.1(3) . . . 1_344 ?
O5 C24 Pr2 O10 59.2(4) . . . 1_344 ?
C23 C24 Pr2 O10 74(4) . . . 1_344 ?
O6 C24 Pr2 O3 3.3(3) . . . 1_554 ?
O5 C24 Pr2 O3 -175.4(3) . . . 1_554 ?
C23 C24 Pr2 O3 -161(4) . . . 1_554 ?
O6 C24 Pr2 O9 -152.2(3) . . . 1_344 ?
O5 C24 Pr2 O9 29.1(3) . . . 1_344 ?
C23 C24 Pr2 O9 44(4) . . . 1_344 ?
O5 C24 Pr2 O6 -178.7(5) . . . . ?
C23 C24 Pr2 O6 -164(4) . . . . ?
O6 C24 Pr2 C16 14.4(4) . . . 1_554 ?
O5 C24 Pr2 C16 -164.4(3) . . . 1_554 ?
C23 C24 Pr2 C16 -150(4) . . . 1_554 ?
O6 C24 Pr2 C40 -140.9(3) . . . 1_344 ?
O5 C24 Pr2 C40 40.4(4) . . . 1_344 ?
C23 C24 Pr2 C40 55(4) . . . 1_344 ?
N2 C9 N1 C8 1.6(8) . . . . ?
C10 C9 N1 C8 -177.0(5) . . . . ?
N3 C8 N1 C9 1.8(8) . . . . ?
C7 C8 N1 C9 -177.3(5) . . . . ?
N1 C9 N2 C17 -2.6(8) . . . . ?
C10 C9 N2 C17 176.0(5) . . . . ?
N3 C17 N2 C9 0.4(8) . . . . ?
C18 C17 N2 C9 178.8(5) . . . . ?
N1 C8 N3 C17 -3.7(8) . . . . ?
C7 C8 N3 C17 175.4(5) . . . . ?
N2 C17 N3 C8 2.5(8) . . . . ?
C18 C17 N3 C8 -175.9(5) . . . . ?
N5 C32 N4 C33 1.9(8) . . . . ?
C31 C32 N4 C33 -178.7(4) . . . . ?
N6 C33 N4 C32 -0.4(8) . . . . ?
C34 C33 N4 C32 -178.8(4) . . . . ?
N6 C41 N5 C32 0.7(8) . . . . ?
C42 C41 N5 C32 179.2(5) . . . . ?
N4 C32 N5 C41 -2.1(8) . . . . ?
C31 C32 N5 C41 178.6(5) . . . . ?
N4 C33 N6 C41 -0.8(8) . . . . ?
C34 C33 N6 C41 177.6(5) . . . . ?
N5 C41 N6 C33 0.6(8) . . . . ?
C42 C41 N6 C33 -177.9(5) . . . . ?
O2 C1 O1 Pr1 1.0(6) . . . . ?
C2 C1 O1 Pr1 -177.4(4) . . . . ?
O13 Pr1 O1 C1 -156.0(4) . . . . ?
O15 Pr1 O1 C1 59.8(3) . . . . ?
O14 Pr1 O1 C1 -84.0(4) . . . . ?
O2 Pr1 O1 C1 -0.5(3) . . . . ?
O11 Pr1 O1 C1 136.1(3) 1_556 . . . ?
O7 Pr1 O1 C1 -20.5(4) . . . . ?
O8 Pr1 O1 C1 -81.5(5) . . . . ?
O12 Pr1 O1 C1 130.7(4) 1_556 . . . ?
C25 Pr1 O1 C1 -38.5(5) . . . . ?
C48 Pr1 O1 C1 136.4(3) 1_556 . . . ?
O1 C1 O2 Pr1 -1.1(6) . . . . ?
C2 C1 O2 Pr1 177.4(4) . . . . ?
O13 Pr1 O2 C1 35.7(5) . . . . ?
O15 Pr1 O2 C1 -117.2(4) . . . . ?
O14 Pr1 O2 C1 86.7(4) . . . . ?
O11 Pr1 O2 C1 -94.4(4) 1_556 . . . ?
O7 Pr1 O2 C1 163.0(4) . . . . ?
O8 Pr1 O2 C1 158.2(4) . . . . ?
O12 Pr1 O2 C1 -48.4(4) 1_556 . . . ?
O1 Pr1 O2 C1 0.6(3) . . . . ?
C25 Pr1 O2 C1 158.8(4) . . . . ?
C48 Pr1 O2 C1 -62.3(4) 1_556 . . . ?
O4 C16 O3 Pr2 11.9(5) . . . 1_556 ?
C15 C16 O3 Pr2 -165.6(4) . . . 1_556 ?
O3 C16 O4 Pr2 -12.0(5) . . . 1_556 ?
C15 C16 O4 Pr2 165.6(4) . . . 1_556 ?
O6 C24 O5 Pr2 -1.4(6) . . . . ?
C23 C24 O5 Pr2 -178.6(4) . . . . ?
O16 Pr2 O5 C24 75.8(3) . . . . ?
O18 Pr2 O5 C24 -74.5(3) . . . . ?
O17 Pr2 O5 C24 142.8(3) . . . . ?
O4 Pr2 O5 C24 60.7(6) 1_554 . . . ?
O10 Pr2 O5 C24 -139.0(3) 1_344 . . . ?
O3 Pr2 O5 C24 5.3(4) 1_554 . . . ?
O9 Pr2 O5 C24 -149.8(3) 1_344 . . . ?
O6 Pr2 O5 C24 0.7(3) . . . . ?
C16 Pr2 O5 C24 22.8(4) 1_554 . . . ?
C40 Pr2 O5 C24 -145.1(3) 1_344 . . . ?
O5 C24 O6 Pr2 1.3(5) . . . . ?
C23 C24 O6 Pr2 178.4(4) . . . . ?
O16 Pr2 O6 C24 -92.7(3) . . . . ?
O18 Pr2 O6 C24 92.1(3) . . . . ?
O17 Pr2 O6 C24 -60.7(4) . . . . ?
O5 Pr2 O6 C24 -0.7(3) . . . . ?
O4 Pr2 O6 C24 -163.1(3) 1_554 . . . ?
O10 Pr2 O6 C24 92.7(4) 1_344 . . . ?
O3 Pr2 O6 C24 -176.5(4) 1_554 . . . ?
O9 Pr2 O6 C24 31.7(4) 1_344 . . . ?
C16 Pr2 O6 C24 -167.4(3) 1_554 . . . ?
C40 Pr2 O6 C24 53.6(4) 1_344 . . . ?
O8 C25 O7 Pr1 -8.4(7) . . . . ?
C26 C25 O7 Pr1 172.7(5) . . . . ?
O13 Pr1 O7 C25 -37.0(5) . . . . ?
O15 Pr1 O7 C25 111.7(4) . . . . ?
O14 Pr1 O7 C25 -87.9(4) . . . . ?
O2 Pr1 O7 C25 -170.3(4) . . . . ?
O11 Pr1 O7 C25 46.2(4) 1_556 . . . ?
O8 Pr1 O7 C25 4.6(4) . . . . ?
O12 Pr1 O7 C25 93.1(4) 1_556 . . . ?
O1 Pr1 O7 C25 -154.4(4) . . . . ?
C48 Pr1 O7 C25 58.5(4) 1_556 . . . ?
C1 Pr1 O7 C25 -163.1(4) . . . . ?
O7 C25 O8 Pr1 8.4(6) . . . . ?
C26 C25 O8 Pr1 -172.7(5) . . . . ?
O13 Pr1 O8 C25 143.9(4) . . . . ?
O15 Pr1 O8 C25 -73.0(4) . . . . ?
O14 Pr1 O8 C25 71.3(4) . . . . ?
O2 Pr1 O8 C25 1.5(5) . . . . ?
O11 Pr1 O8 C25 -143.4(4) 1_556 . . . ?
O7 Pr1 O8 C25 -4.5(3) . . . . ?
O12 Pr1 O8 C25 -148.2(4) 1_556 . . . ?
O1 Pr1 O8 C25 68.9(6) . . . . ?
C48 Pr1 O8 C25 -148.8(4) 1_556 . . . ?
C1 Pr1 O8 C25 18.1(6) . . . . ?
O10 C40 O9 Pr2 -1.3(5) . . . 1_766 ?
C39 C40 O9 Pr2 179.6(4) . . . 1_766 ?
O9 C40 O10 Pr2 1.4(5) . . . 1_766 ?
C39 C40 O10 Pr2 -179.6(4) . . . 1_766 ?
O12 C48 O11 Pr1 -13.8(5) . . . 1_554 ?
C47 C48 O11 Pr1 164.0(4) . . . 1_554 ?
O11 C48 O12 Pr1 13.4(5) . . . 1_554 ?
C47 C48 O12 Pr1 -164.3(4) . . . 1_554 ?
O15 Pr1 O13 S1 127.5(5) . . . . ?
O14 Pr1 O13 S1 -58.4(5) . . . . ?
O2 Pr1 O13 S1 -5.4(6) . . . . ?
O11 Pr1 O13 S1 147.4(5) 1_556 . . . ?
O7 Pr1 O13 S1 -109.9(5) . . . . ?
O8 Pr1 O13 S1 -141.0(5) . . . . ?
O12 Pr1 O13 S1 93.6(5) 1_556 . . . ?
O1 Pr1 O13 S1 21.1(5) . . . . ?
C25 Pr1 O13 S1 -125.5(5) . . . . ?
C48 Pr1 O13 S1 120.4(5) 1_556 . . . ?
C1 Pr1 O13 S1 10.1(6) . . . . ?
O13 Pr1 O14 S2 173.7(12) . . . . ?
O15 Pr1 O14 S2 -12.3(14) . . . . ?
O2 Pr1 O14 S2 29.7(12) . . . . ?
O11 Pr1 O14 S2 -149.4(11) 1_556 . . . ?
O7 Pr1 O14 S2 -46.3(12) . . . . ?
O8 Pr1 O14 S2 -97.9(12) . . . . ?
O12 Pr1 O14 S2 133.0(11) 1_556 . . . ?
O1 Pr1 O14 S2 81.3(12) . . . . ?
C25 Pr1 O14 S2 -72.6(12) . . . . ?
C48 Pr1 O14 S2 172.0(10) 1_556 . . . ?
C1 Pr1 O14 S2 55.3(12) . . . . ?
O13 Pr1 O14 S2' -125.7(7) . . . . ?
O15 Pr1 O14 S2' 48.2(9) . . . . ?
O2 Pr1 O14 S2' 90.3(7) . . . . ?
O11 Pr1 O14 S2' -88.8(7) 1_556 . . . ?
O7 Pr1 O14 S2' 14.3(7) . . . . ?
O8 Pr1 O14 S2' -37.3(7) . . . . ?
O12 Pr1 O14 S2' -166.4(6) 1_556 . . . ?
O1 Pr1 O14 S2' 141.9(7) . . . . ?
C25 Pr1 O14 S2' -12.0(7) . . . . ?
C48 Pr1 O14 S2' -127.4(7) 1_556 . . . ?
C1 Pr1 O14 S2' 115.9(7) . . . . ?
O13 Pr1 O15 S3 27.2(5) . . . . ?
O14 Pr1 O15 S3 -143.2(4) . . . . ?
O2 Pr1 O15 S3 174.0(4) . . . . ?
O11 Pr1 O15 S3 7.4(3) 1_556 . . . ?
O7 Pr1 O15 S3 -109.7(4) . . . . ?
O8 Pr1 O15 S3 -61.6(4) . . . . ?
O12 Pr1 O15 S3 60.8(4) 1_556 . . . ?
O1 Pr1 O15 S3 129.9(4) . . . . ?
C25 Pr1 O15 S3 -86.2(4) . . . . ?
C48 Pr1 O15 S3 34.0(3) 1_556 . . . ?
C1 Pr1 O15 S3 151.9(4) . . . . ?
O18 Pr2 O16 S4' -68.7(8) . . . . ?
O17 Pr2 O16 S4' 126.4(8) . . . . ?
O5 Pr2 O16 S4' -127.8(8) . . . . ?
O4 Pr2 O16 S4' 47.6(7) 1_554 . . . ?
O10 Pr2 O16 S4' 98.8(8) 1_344 . . . ?
O3 Pr2 O16 S4' -4.1(7) 1_554 . . . ?
O9 Pr2 O16 S4' 171.3(7) 1_344 . . . ?
O6 Pr2 O16 S4' -76.8(7) . . . . ?
C16 Pr2 O16 S4' 22.1(7) 1_554 . . . ?
C40 Pr2 O16 S4' 139.0(7) 1_344 . . . ?
C24 Pr2 O16 S4' -102.6(8) . . . . ?
O18 Pr2 O16 S4 8.7(6) . . . . ?
O17 Pr2 O16 S4 -156.1(5) . . . . ?
O5 Pr2 O16 S4 -50.4(4) . . . . ?
O4 Pr2 O16 S4 125.0(4) 1_554 . . . ?
O10 Pr2 O16 S4 176.2(3) 1_344 . . . ?
O3 Pr2 O16 S4 73.3(4) 1_554 . . . ?
O9 Pr2 O16 S4 -111.3(4) 1_344 . . . ?
O6 Pr2 O16 S4 0.6(4) . . . . ?
C16 Pr2 O16 S4 99.5(4) 1_554 . . . ?
C40 Pr2 O16 S4 -143.6(3) 1_344 . . . ?
C24 Pr2 O16 S4 -25.2(4) . . . . ?
O16 Pr2 O17 S5 -89.0(5) . . . . ?
O18 Pr2 O17 S5 105.4(5) . . . . ?
O5 Pr2 O17 S5 -164.2(4) . . . . ?
O4 Pr2 O17 S5 -2.1(4) 1_554 . . . ?
O10 Pr2 O17 S5 72.8(5) 1_344 . . . ?
O3 Pr2 O17 S5 -27.7(5) 1_554 . . . ?
O9 Pr2 O17 S5 126.7(5) 1_344 . . . ?
O6 Pr2 O17 S5 -121.6(4) . . . . ?
C16 Pr2 O17 S5 -16.6(5) 1_554 . . . ?
C40 Pr2 O17 S5 99.6(5) 1_344 . . . ?
C24 Pr2 O17 S5 -146.9(4) . . . . ?
O16 Pr2 O18 S6 -139.5(3) . . . . ?
O17 Pr2 O18 S6 16.4(5) . . . . ?
O5 Pr2 O18 S6 -80.6(3) . . . . ?
O4 Pr2 O18 S6 112.6(3) 1_554 . . . ?
O10 Pr2 O18 S6 48.9(3) 1_344 . . . ?
O3 Pr2 O18 S6 158.0(3) 1_554 . . . ?
O9 Pr2 O18 S6 -4.7(3) 1_344 . . . ?
O6 Pr2 O18 S6 -131.4(3) . . . . ?
C16 Pr2 O18 S6 137.5(3) 1_554 . . . ?
C40 Pr2 O18 S6 22.2(3) 1_344 . . . ?
C24 Pr2 O18 S6 -105.6(3) . . . . ?
Pr1 O13 S1 C50 165.1(6) . . . . ?
Pr1 O13 S1 C49 -101.4(8) . . . . ?
S2' O14 S2 C52 -67.6(10) . . . . ?
Pr1 O14 S2 C52 12.7(16) . . . . ?
S2' O14 S2 C51 53.5(12) . . . . ?
Pr1 O14 S2 C51 133.9(15) . . . . ?
S2 O14 S2' C51' -91(2) . . . . ?
Pr1 O14 S2' C51' 117.3(19) . . . . ?
S2 O14 S2' C52' 68(2) . . . . ?
Pr1 O14 S2' C52' -84(2) . . . . ?
Pr1 O15 S3 C54 -176.7(4) . . . . ?
Pr1 O15 S3 C53 80.7(5) . . . . ?
S4' O16 S4 C55 49.3(7) . . . . ?
Pr2 O16 S4 C55 -75.2(7) . . . . ?
S4' O16 S4 C56 -60.5(8) . . . . ?
Pr2 O16 S4 C56 175.0(6) . . . . ?
S4 O16 S4' C55' -70(3) . . . . ?
Pr2 O16 S4' C55' 49(4) . . . . ?
S4 O16 S4' C56' 70(2) . . . . ?
Pr2 O16 S4' C56' -172(2) . . . . ?
Pr2 O17 S5 C57 -54.0(6) . . . . ?
Pr2 O17 S5 C58 50.2(6) . . . . ?
Pr2 O18 S6 C59 -174.5(4) . . . . ?
Pr2 O18 S6 C60 81.4(4) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.056 0.945 0.639 12.5 1.2
2 0.485 0.237 0.008 271.2 5.7
3 0.515 0.763 -0.008 271.3 6.4
4 0.944 0.055 0.361 12.5 2.0
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         3.254
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_sm
_database_code_depnum_ccdc_archive 'CCDC 1470933'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C119 H118 N12 O36 S11 Sm4'
_chemical_formula_weight         3246.31

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0585(7)
_cell_length_b                   16.3646(7)
_cell_length_c                   17.1438(7)
_cell_angle_alpha                110.3627(7)
_cell_angle_beta                 111.0098(7)
_cell_angle_gamma                96.5967(8)
_cell_volume                     3792.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8699
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.12

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_T_max  0.7103
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27237
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         28.16
_reflns_number_total             18347
_reflns_number_gt                13112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18347
_refine_ls_number_parameters     867
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.132
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4987(4) 0.0963(4) 0.2959(4) 0.0398(14) Uani 1 1 d . . .
C2 C 0.3954(4) 0.0518(4) 0.2426(4) 0.0377(14) Uani 1 1 d . . .
C3 C 0.3507(4) -0.0051(5) 0.2685(5) 0.0453(16) Uani 1 1 d . . .
H3 H 0.3844 -0.0153 0.3193 0.054 Uiso 1 1 calc R . .
C4 C 0.3441(5) 0.0670(6) 0.1684(5) 0.061(2) Uani 1 1 d . . .
H4 H 0.3728 0.1060 0.1514 0.074 Uiso 1 1 calc R . .
C5 C 0.2561(4) -0.0465(5) 0.2186(4) 0.0434(16) Uani 1 1 d . . .
H5 H 0.2265 -0.0840 0.2365 0.052 Uiso 1 1 calc R . .
C6 C 0.2503(5) 0.0248(6) 0.1185(5) 0.059(2) Uani 1 1 d . . .
H6 H 0.2165 0.0352 0.0677 0.071 Uiso 1 1 calc R . .
C7 C 0.2063(4) -0.0322(4) 0.1429(4) 0.0363(14) Uani 1 1 d . . .
C8 C 0.1055(4) -0.0798(4) 0.0902(4) 0.0338(13) Uani 1 1 d . . .
C9 C -0.0263(4) -0.1513(4) 0.0838(4) 0.0345(13) Uani 1 1 d . . .
C10 C -0.0785(4) -0.1788(4) 0.1304(4) 0.0336(13) Uani 1 1 d . . .
C11 C -0.0497(5) -0.1330(5) 0.2229(5) 0.052(2) Uani 1 1 d . . .
H11 H 0.0054 -0.0867 0.2573 0.062 Uiso 1 1 calc R . .
C12 C -0.1575(4) -0.2516(5) 0.0814(4) 0.0416(16) Uani 1 1 d . . .
H12 H -0.1777 -0.2843 0.0184 0.050 Uiso 1 1 calc R . .
C13 C -0.1019(5) -0.1543(5) 0.2673(4) 0.0497(19) Uani 1 1 d . . .
H13 H -0.0839 -0.1198 0.3296 0.060 Uiso 1 1 calc R . .
C14 C -0.2063(4) -0.2759(4) 0.1259(4) 0.0415(16) Uani 1 1 d . . .
H14 H -0.2577 -0.3263 0.0929 0.050 Uiso 1 1 calc R . .
C15 C -0.1798(4) -0.2269(4) 0.2175(4) 0.0347(13) Uani 1 1 d . . .
C16 C -0.2344(4) -0.2523(4) 0.2644(4) 0.0335(13) Uani 1 1 d . . .
C17 C -0.0249(4) -0.1409(4) -0.0443(4) 0.0345(13) Uani 1 1 d . . .
C18 C -0.0735(4) -0.1636(4) -0.1435(4) 0.0333(13) Uani 1 1 d . . .
C19 C -0.1572(4) -0.2304(5) -0.1969(4) 0.0437(16) Uani 1 1 d . . .
H19 H -0.1834 -0.2588 -0.1694 0.052 Uiso 1 1 calc R . .
C20 C -0.0359(4) -0.1207(5) -0.1863(4) 0.0401(15) Uani 1 1 d . . .
H20 H 0.0189 -0.0741 -0.1513 0.048 Uiso 1 1 calc R . .
C21 C -0.2024(5) -0.2553(5) -0.2906(4) 0.0437(17) Uani 1 1 d . . .
H21 H -0.2594 -0.2989 -0.3252 0.052 Uiso 1 1 calc R . .
C22 C -0.0800(5) -0.1476(4) -0.2797(4) 0.0449(17) Uani 1 1 d . . .
H22 H -0.0536 -0.1197 -0.3074 0.054 Uiso 1 1 calc R . .
C23 C -0.1626(4) -0.2150(4) -0.3336(4) 0.0332(13) Uani 1 1 d . . .
C24 C -0.2091(4) -0.2462(4) -0.4362(4) 0.0301(12) Uani 1 1 d . . .
C25 C 0.7895(4) 0.2615(5) 0.3067(4) 0.0371(14) Uani 1 1 d . B .
C26 C 0.8387(4) 0.2845(4) 0.2540(4) 0.0342(13) Uani 1 1 d . . .
C27 C 0.9318(5) 0.3180(6) 0.2926(5) 0.053(2) Uani 1 1 d . . .
H27 H 0.9664 0.3244 0.3521 0.063 Uiso 1 1 calc R . .
C28 C 0.7869(4) 0.2737(5) 0.1648(4) 0.0462(17) Uani 1 1 d . . .
H28 H 0.7226 0.2522 0.1383 0.055 Uiso 1 1 calc R . .
C29 C 0.9770(4) 0.3430(5) 0.2460(4) 0.0456(18) Uani 1 1 d . . .
H29 H 1.0409 0.3683 0.2751 0.055 Uiso 1 1 calc R . .
C30 C 0.8311(4) 0.2948(5) 0.1153(4) 0.0453(17) Uani 1 1 d . . .
H30 H 0.7965 0.2853 0.0547 0.054 Uiso 1 1 calc R . .
C31 C 0.9276(4) 0.3306(5) 0.1564(4) 0.0368(14) Uani 1 1 d . . .
C32 C 0.9732(4) 0.3571(4) 0.1042(3) 0.0298(12) Uani 1 1 d . . .
C33 C 1.1022(4) 0.4221(4) 0.1005(4) 0.0315(13) Uani 1 1 d . . .
C34 C 1.2030(4) 0.4660(4) 0.1446(4) 0.0347(13) Uani 1 1 d . . .
C35 C 1.2559(4) 0.4801(5) 0.2356(4) 0.0413(16) Uani 1 1 d . . .
H35 H 1.2275 0.4634 0.2685 0.050 Uiso 1 1 calc R . .
C36 C 1.2455(4) 0.4942(4) 0.0981(4) 0.0387(15) Uani 1 1 d . . .
H36 H 1.2106 0.4845 0.0375 0.046 Uiso 1 1 calc R . .
C37 C 1.3505(4) 0.5190(5) 0.2761(4) 0.0416(15) Uani 1 1 d . . .
H37 H 1.3862 0.5251 0.3352 0.050 Uiso 1 1 calc R . .
C38 C 1.3408(4) 0.5375(5) 0.1406(4) 0.0429(16) Uani 1 1 d . . .
H38 H 1.3687 0.5582 0.1094 0.051 Uiso 1 1 calc R . .
C39 C 1.3925(4) 0.5489(4) 0.2296(4) 0.0300(12) Uani 1 1 d . . .
C40 C 1.4956(4) 0.5937(4) 0.2776(4) 0.0277(11) Uani 1 1 d . . .
C41 C 0.9657(4) 0.3646(4) -0.0266(4) 0.0341(13) Uani 1 1 d . . .
C42 C 0.9123(4) 0.3449(4) -0.1243(4) 0.0323(13) Uani 1 1 d . . .
C43 C 0.8190(5) 0.3005(5) -0.1695(4) 0.0501(18) Uani 1 1 d . . .
H43 H 0.7891 0.2846 -0.1372 0.060 Uiso 1 1 calc R . .
C44 C 0.9547(5) 0.3719(6) -0.1726(4) 0.053(2) Uani 1 1 d . . .
H44 H 1.0165 0.4057 -0.1420 0.063 Uiso 1 1 calc R . .
C45 C 0.7688(4) 0.2790(5) -0.2623(4) 0.0437(16) Uani 1 1 d . . .
H45 H 0.7059 0.2491 -0.2919 0.052 Uiso 1 1 calc R . .
C46 C 0.9068(5) 0.3493(5) -0.2644(4) 0.0477(18) Uani 1 1 d . . .
H46 H 0.9373 0.3656 -0.2959 0.057 Uiso 1 1 calc R . .
C47 C 0.8141(4) 0.3028(4) -0.3112(4) 0.0336(13) Uani 1 1 d . . .
C48 C 0.7635(4) 0.2759(4) -0.4117(4) 0.0319(12) Uani 1 1 d . . .
C49 C 0.7540(13) 0.0315(12) 0.5634(12) 0.125(7) Uani 0.755(18) 1 d PU A 1
H49A H 0.7040 0.0585 0.5637 0.188 Uiso 0.755(18) 1 calc PR A 1
H49B H 0.8103 0.0705 0.6161 0.188 Uiso 0.755(18) 1 calc PR A 1
H49C H 0.7401 -0.0262 0.5655 0.188 Uiso 0.755(18) 1 calc PR A 1
C49' C 0.6710(7) -0.0368(7) 0.3973(8) 0.13(2) Uani 0.245(18) 1 d PU A 2
H49D H 0.6329 -0.0037 0.4202 0.188 Uiso 0.245(18) 1 d PR A 2
H49E H 0.6618 -0.0945 0.4002 0.188 Uiso 0.245(18) 1 d PR A 2
H49F H 0.6542 -0.0460 0.3346 0.188 Uiso 0.245(18) 1 d PR A 2
C50 C 0.8738(7) -0.0018(7) 0.5004(8) 0.098(3) Uani 1 1 d RU A .
H50A H 0.9045 -0.0044 0.4611 0.147 Uiso 1 1 calc R . .
H50B H 0.8663 -0.0578 0.5070 0.147 Uiso 1 1 calc R . .
H50C H 0.9104 0.0473 0.5598 0.147 Uiso 1 1 calc R . .
C53 C 0.7738(6) 0.4801(6) 0.4813(7) 0.078(3) Uani 1 1 d U B .
H53A H 0.8227 0.4508 0.4851 0.116 Uiso 1 1 calc R . .
H53B H 0.7992 0.5423 0.5255 0.116 Uiso 1 1 calc R . .
H53C H 0.7448 0.4777 0.4205 0.116 Uiso 1 1 calc R . .
C54 C 0.6079(5) 0.4869(5) 0.4805(6) 0.059(2) Uani 1 1 d U B .
H54A H 0.5955 0.4878 0.4218 0.088 Uiso 1 1 calc R . .
H54B H 0.6324 0.5478 0.5275 0.088 Uiso 1 1 calc R . .
H54C H 0.5514 0.4587 0.4795 0.088 Uiso 1 1 calc R . .
C55 C -0.0092(6) -0.2354(7) -0.5394(8) 0.087(3) Uani 1 1 d U . .
H55A H -0.0029 -0.2547 -0.5962 0.131 Uiso 1 1 calc R . .
H55B H 0.0512 -0.2099 -0.4886 0.131 Uiso 1 1 calc R . .
H55C H -0.0429 -0.1904 -0.5361 0.131 Uiso 1 1 calc R . .
C56 C -0.0128(5) -0.4093(5) -0.5750(6) 0.063(2) Uani 1 1 d U . .
H56A H -0.0391 -0.4655 -0.5758 0.094 Uiso 1 1 calc R . .
H56B H 0.0523 -0.3884 -0.5348 0.094 Uiso 1 1 calc R . .
H56C H -0.0215 -0.4183 -0.6361 0.094 Uiso 1 1 calc R . .
C57 C -0.4363(8) -0.5380(7) -0.9038(7) 0.092(3) Uani 1 1 d U . .
H57A H -0.4940 -0.5483 -0.8989 0.139 Uiso 1 1 calc R . .
H57B H -0.4436 -0.5801 -0.9627 0.139 Uiso 1 1 calc R . .
H57C H -0.4185 -0.4772 -0.8975 0.139 Uiso 1 1 calc R . .
C58 C -0.2488(7) -0.5169(7) -0.8330(8) 0.088(3) Uani 1 1 d U . .
H58A H -0.2391 -0.4541 -0.8217 0.132 Uiso 1 1 calc R . .
H58B H -0.2594 -0.5524 -0.8953 0.132 Uiso 1 1 calc R . .
H58C H -0.1948 -0.5249 -0.7915 0.132 Uiso 1 1 calc R . .
C59 C -0.4944(6) -0.1111(5) -0.5433(7) 0.071(2) Uani 1 1 d U . .
H59A H -0.4420 -0.0705 -0.4873 0.106 Uiso 1 1 calc R . .
H59B H -0.5494 -0.1137 -0.5330 0.106 Uiso 1 1 calc R . .
H59C H -0.5012 -0.0898 -0.5902 0.106 Uiso 1 1 calc R . .
C60 C -0.4594(6) -0.2391(6) -0.4779(5) 0.063(2) Uani 1 1 d U . .
H60A H -0.4402 -0.2935 -0.4836 0.094 Uiso 1 1 calc R . .
H60B H -0.5162 -0.2449 -0.4709 0.094 Uiso 1 1 calc R . .
H60C H -0.4122 -0.1886 -0.4251 0.094 Uiso 1 1 calc R . .
Sm1 Sm 0.691927(18) 0.19317(2) 0.391971(19) 0.02857(9) Uani 1 1 d . . .
Sm2 Sm -0.309468(18) -0.321906(19) -0.635990(18) 0.02579(9) Uani 1 1 d . . .
N1 N 0.0616(3) -0.1074(4) 0.1328(3) 0.0364(12) Uani 1 1 d . . .
N2 N -0.0733(3) -0.1725(4) -0.0071(3) 0.0365(12) Uani 1 1 d . . .
N3 N 0.0652(3) -0.0926(4) 0.0018(3) 0.0366(12) Uani 1 1 d . . .
N4 N 1.0639(3) 0.3978(3) 0.1496(3) 0.0336(11) Uani 1 1 d . . .
N5 N 0.9212(3) 0.3380(4) 0.0167(3) 0.0358(12) Uani 1 1 d . . .
N6 N 1.0558(3) 0.4072(4) 0.0117(3) 0.0357(12) Uani 1 1 d . . .
O1 O 0.5469(3) 0.0754(3) 0.3582(3) 0.0492(12) Uani 1 1 d . B .
O2 O 0.5327(3) 0.1553(4) 0.2759(4) 0.0571(14) Uani 1 1 d . B .
O3 O -0.2187(3) -0.2001(3) 0.3443(3) 0.0475(12) Uani 1 1 d . . .
O4 O -0.2936(3) -0.3272(3) 0.2227(3) 0.0474(12) Uani 1 1 d . . .
O5 O -0.2715(3) -0.3208(3) -0.4826(3) 0.0405(10) Uani 1 1 d . . .
O6 O -0.1847(3) -0.2006(3) -0.4727(3) 0.0436(11) Uani 1 1 d . . .
O7 O 0.7022(3) 0.2443(4) 0.2735(3) 0.0492(13) Uani 1 1 d . B .
O8 O 0.8351(3) 0.2569(4) 0.3804(3) 0.0540(14) Uani 1 1 d . B .
O9 O 1.5424(3) 0.5958(3) 0.3546(3) 0.0357(10) Uani 1 1 d . . .
O10 O 1.5305(3) 0.6311(3) 0.2384(3) 0.0400(10) Uani 1 1 d . . .
O11 O 0.8067(3) 0.3012(3) -0.4517(3) 0.0395(10) Uani 1 1 d . . .
O12 O 0.6813(3) 0.2271(3) -0.4556(3) 0.0418(11) Uani 1 1 d . . .
O13 O 0.7840(4) 0.1097(4) 0.4601(4) 0.0615(14) Uani 1 1 d . A .
O15 O 0.6460(4) 0.3322(3) 0.4261(3) 0.0503(12) Uani 1 1 d . B .
O16 O -0.1644(3) -0.3605(3) -0.6087(3) 0.0508(12) Uani 1 1 d . . .
O17 O -0.3388(3) -0.4826(3) -0.7242(4) 0.0522(13) Uani 1 1 d . . .
O18 O -0.3817(3) -0.2061(3) -0.5806(4) 0.0473(12) Uani 1 1 d . . .
S1 S 0.7688(2) 0.01473(17) 0.4537(2) 0.1096(12) Uani 1 1 d U . .
O14 O 0.6880(18) 0.0573(15) 0.2719(11) 0.052(3) Uani 0.50 1 d PU B 1
S2 S 0.6593(4) -0.0027(4) 0.1759(3) 0.0834(15) Uani 0.50 1 d PU B 1
C51 C 0.7554(17) -0.0156(18) 0.1507(17) 0.116(9) Uani 0.50 1 d PDU B 1
H51A H 0.8134 0.0262 0.1984 0.174 Uiso 0.50 1 d PR B 1
H51B H 0.7514 -0.0205 0.0919 0.174 Uiso 0.50 1 d PR B 1
H51C H 0.7516 -0.0740 0.1521 0.174 Uiso 0.50 1 d PR B 1
C52 C 0.6130(15) 0.0372(13) 0.1013(14) 0.086(5) Uani 0.50 1 d PDU B 1
H52A H 0.5477 0.0078 0.0679 0.129 Uiso 0.50 1 calc PR B 1
H52B H 0.6413 0.0261 0.0592 0.129 Uiso 0.50 1 calc PR B 1
H52C H 0.6228 0.1012 0.1326 0.129 Uiso 0.50 1 calc PR B 1
O14' O 0.683(2) 0.0672(17) 0.2548(14) 0.075(4) Uani 0.50 1 d PU B 2
H14A H 0.7209 0.0354 0.2851 0.091 Uiso 0.50 1 d PR B 2
C51' C 0.7118(11) 0.0489(9) 0.1759(10) 0.050(3) Uani 0.50 1 d PU B 2
H51D H 0.7451 0.1050 0.1819 0.075 Uiso 0.50 1 calc PR B 2
H51E H 0.6574 0.0215 0.1184 0.075 Uiso 0.50 1 calc PR B 2
H51F H 0.7508 0.0087 0.1779 0.075 Uiso 0.50 1 calc PR B 2
S3 S 0.69043(14) 0.42416(12) 0.50449(12) 0.0505(4) Uani 1 1 d U . .
S4 S -0.06860(13) -0.32715(15) -0.53464(14) 0.0549(5) Uani 1 1 d U . .
S5 S -0.34893(16) -0.55374(14) -0.81513(17) 0.0687(6) Uani 1 1 d U . .
S6 S -0.47730(12) -0.22079(13) -0.57924(13) 0.0505(4) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.256(8) . ?
C1 O2 1.263(8) . ?
C1 C2 1.513(8) . ?
C1 Sm1 2.871(6) . ?
C2 C4 1.368(9) . ?
C2 C3 1.393(8) . ?
C3 C5 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.380(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.374(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.487(8) . ?
C8 N1 1.327(7) . ?
C8 N3 1.343(7) . ?
C9 N1 1.309(7) . ?
C9 N2 1.355(7) . ?
C9 C10 1.479(7) . ?
C10 C11 1.364(8) . ?
C10 C12 1.387(8) . ?
C11 C13 1.406(8) . ?
C11 H11 0.9300 . ?
C12 C14 1.388(8) . ?
C12 H12 0.9300 . ?
C13 C15 1.375(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.498(7) . ?
C16 O4 1.246(7) . ?
C16 O3 1.250(7) . ?
C16 Sm2 2.861(5) 1_556 ?
C17 N2 1.330(7) . ?
C17 N3 1.351(7) . ?
C17 C18 1.477(7) . ?
C18 C19 1.386(8) . ?
C18 C20 1.406(7) . ?
C19 C21 1.383(8) . ?
C19 H19 0.9300 . ?
C20 C22 1.373(8) . ?
C20 H20 0.9300 . ?
C21 C23 1.400(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.503(7) . ?
C24 O6 1.239(7) . ?
C24 O5 1.265(7) . ?
C24 Sm2 2.915(5) . ?
C25 O8 1.247(7) . ?
C25 O7 1.263(7) . ?
C25 C26 1.504(7) . ?
C25 Sm1 2.868(5) . ?
C26 C27 1.351(8) . ?
C26 C28 1.387(8) . ?
C27 C29 1.381(8) . ?
C27 H27 0.9300 . ?
C28 C30 1.387(8) . ?
C28 H28 0.9300 . ?
C29 C31 1.379(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.402(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.481(7) . ?
C32 N5 1.327(7) . ?
C32 N4 1.333(7) . ?
C33 N4 1.340(7) . ?
C33 N6 1.348(7) . ?
C33 C34 1.478(7) . ?
C34 C36 1.376(8) . ?
C34 C35 1.401(8) . ?
C35 C37 1.381(8) . ?
C35 H35 0.9300 . ?
C36 C38 1.402(8) . ?
C36 H36 0.9300 . ?
C37 C39 1.384(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.510(7) . ?
C40 O9 1.248(7) . ?
C40 O10 1.272(6) . ?
C40 Sm2 2.856(5) 1_766 ?
C41 N6 1.333(7) . ?
C41 N5 1.338(7) . ?
C41 C42 1.475(8) . ?
C42 C43 1.378(8) . ?
C42 C44 1.389(8) . ?
C43 C45 1.390(8) . ?
C43 H43 0.9300 . ?
C44 C46 1.367(8) . ?
C44 H44 0.9300 . ?
C45 C47 1.407(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.377(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.486(8) . ?
C48 O12 1.254(7) . ?
C48 O11 1.264(7) . ?
C48 Sm1 2.860(6) 1_554 ?
C49 S1 1.910(17) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49' S1 1.468(11) . ?
C49' H49D 0.9599 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50 S1 1.687(11) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C53 S3 1.774(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 S3 1.787(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 S4 1.728(9) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 S4 1.778(8) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 S5 1.781(11) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 S5 1.818(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 S6 1.773(8) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 S6 1.792(8) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Sm1 O13 2.398(5) . ?
Sm1 O15 2.414(5) . ?
Sm1 O14 2.42(2) . ?
Sm1 O2 2.452(5) . ?
Sm1 O11 2.473(4) 1_556 ?
Sm1 O14' 2.48(3) . ?
Sm1 O7 2.498(4) . ?
Sm1 O8 2.517(4) . ?
Sm1 O12 2.549(4) 1_556 ?
Sm1 O1 2.588(4) . ?
Sm1 C48 2.860(6) 1_556 ?
Sm2 O16 2.410(5) . ?
Sm2 O17 2.421(5) . ?
Sm2 O18 2.425(4) . ?
Sm2 O5 2.471(4) . ?
Sm2 O4 2.499(4) 1_554 ?
Sm2 O10 2.502(4) 1_344 ?
Sm2 O9 2.517(4) 1_344 ?
Sm2 O3 2.523(4) 1_554 ?
Sm2 O6 2.643(4) . ?
Sm2 C40 2.856(5) 1_344 ?
Sm2 C16 2.861(5) 1_554 ?
O3 Sm2 2.523(4) 1_556 ?
O4 Sm2 2.500(4) 1_556 ?
O9 Sm2 2.517(4) 1_766 ?
O10 Sm2 2.502(4) 1_766 ?
O11 Sm1 2.473(4) 1_554 ?
O12 Sm1 2.549(4) 1_554 ?
O13 S1 1.504(6) . ?
O15 S3 1.496(5) . ?
O16 S4 1.483(5) . ?
O17 S5 1.524(5) . ?
O18 S6 1.537(5) . ?
O14 S2 1.454(19) . ?
O14 H14A 0.6885 . ?
S2 C52 1.620(19) . ?
S2 C51 1.76(2) . ?
S2 H14A 1.6099 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O14' C51' 1.52(3) . ?
O14' H14A 0.9700 . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?

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
O1 C1 O2 122.5(6) . . ?
O1 C1 C2 120.4(6) . . ?
O2 C1 C2 117.1(6) . . ?
O1 C1 Sm1 64.3(3) . . ?
O2 C1 Sm1 58.2(3) . . ?
C2 C1 Sm1 175.0(5) . . ?
C4 C2 C3 118.8(6) . . ?
C4 C2 C1 120.7(6) . . ?
C3 C2 C1 120.5(6) . . ?
C5 C3 C2 120.2(6) . . ?
C5 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C4 C6 120.7(6) . . ?
C2 C4 H4 119.6 . . ?
C6 C4 H4 119.6 . . ?
C7 C5 C3 120.1(6) . . ?
C7 C5 H5 119.9 . . ?
C3 C5 H5 119.9 . . ?
C7 C6 C4 120.7(7) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C6 C7 C5 119.5(6) . . ?
C6 C7 C8 122.2(6) . . ?
C5 C7 C8 118.3(5) . . ?
N1 C8 N3 124.3(5) . . ?
N1 C8 C7 118.3(5) . . ?
N3 C8 C7 117.4(5) . . ?
N1 C9 N2 124.2(5) . . ?
N1 C9 C10 118.2(5) . . ?
N2 C9 C10 117.6(5) . . ?
C11 C10 C12 118.5(5) . . ?
C11 C10 C9 120.4(5) . . ?
C12 C10 C9 121.0(5) . . ?
C10 C11 C13 121.1(6) . . ?
C10 C11 H11 119.4 . . ?
C13 C11 H11 119.4 . . ?
C10 C12 C14 120.3(5) . . ?
C10 C12 H12 119.8 . . ?
C14 C12 H12 119.8 . . ?
C15 C13 C11 119.2(6) . . ?
C15 C13 H13 120.4 . . ?
C11 C13 H13 120.4 . . ?
C15 C14 C12 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C12 C14 H14 119.6 . . ?
C14 C15 C13 119.8(5) . . ?
C14 C15 C16 120.3(5) . . ?
C13 C15 C16 119.9(5) . . ?
O4 C16 O3 121.4(5) . . ?
O4 C16 C15 118.4(5) . . ?
O3 C16 C15 120.2(5) . . ?
O4 C16 Sm2 60.7(3) . 1_556 ?
O3 C16 Sm2 61.8(3) . 1_556 ?
C15 C16 Sm2 167.5(4) . 1_556 ?
N2 C17 N3 124.5(5) . . ?
N2 C17 C18 116.7(5) . . ?
N3 C17 C18 118.7(5) . . ?
C19 C18 C20 118.5(5) . . ?
C19 C18 C17 119.8(5) . . ?
C20 C18 C17 121.6(5) . . ?
C21 C19 C18 121.0(6) . . ?
C21 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C22 C20 C18 120.1(6) . . ?
C22 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C19 C21 C23 120.3(5) . . ?
C19 C21 H21 119.9 . . ?
C23 C21 H21 119.9 . . ?
C20 C22 C23 121.6(6) . . ?
C20 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C21 118.5(5) . . ?
C22 C23 C24 121.4(5) . . ?
C21 C23 C24 120.1(5) . . ?
O6 C24 O5 122.3(5) . . ?
O6 C24 C23 120.4(5) . . ?
O5 C24 C23 117.3(5) . . ?
O6 C24 Sm2 65.1(3) . . ?
O5 C24 Sm2 57.2(3) . . ?
C23 C24 Sm2 174.5(4) . . ?
O8 C25 O7 121.3(5) . . ?
O8 C25 C26 119.6(5) . . ?
O7 C25 C26 119.0(5) . . ?
O8 C25 Sm1 61.2(3) . . ?
O7 C25 Sm1 60.4(3) . . ?
C26 C25 Sm1 172.4(5) . . ?
C27 C26 C28 119.5(5) . . ?
C27 C26 C25 121.3(6) . . ?
C28 C26 C25 119.2(5) . . ?
C26 C27 C29 121.6(6) . . ?
C26 C27 H27 119.2 . . ?
C29 C27 H27 119.2 . . ?
C30 C28 C26 119.9(6) . . ?
C30 C28 H28 120.0 . . ?
C26 C28 H28 120.0 . . ?
C31 C29 C27 120.2(6) . . ?
C31 C29 H29 119.9 . . ?
C27 C29 H29 119.9 . . ?
C28 C30 C31 120.1(6) . . ?
C28 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C29 C31 C30 118.6(5) . . ?
C29 C31 C32 122.0(5) . . ?
C30 C31 C32 119.4(5) . . ?
N5 C32 N4 125.5(5) . . ?
N5 C32 C31 117.9(5) . . ?
N4 C32 C31 116.6(5) . . ?
N4 C33 N6 124.7(5) . . ?
N4 C33 C34 118.5(5) . . ?
N6 C33 C34 116.8(5) . . ?
C36 C34 C35 119.4(5) . . ?
C36 C34 C33 121.0(5) . . ?
C35 C34 C33 119.6(5) . . ?
C37 C35 C34 119.6(5) . . ?
C37 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C36 C38 121.0(5) . . ?
C34 C36 H36 119.5 . . ?
C38 C36 H36 119.5 . . ?
C35 C37 C39 120.6(6) . . ?
C35 C37 H37 119.7 . . ?
C39 C37 H37 119.7 . . ?
C39 C38 C36 118.9(5) . . ?
C39 C38 H38 120.5 . . ?
C36 C38 H38 120.5 . . ?
C38 C39 C37 120.3(5) . . ?
C38 C39 C40 120.8(5) . . ?
C37 C39 C40 118.9(5) . . ?
O9 C40 O10 122.7(5) . . ?
O9 C40 C39 119.7(5) . . ?
O10 C40 C39 117.5(5) . . ?
O9 C40 Sm2 61.7(3) . 1_766 ?
O10 C40 Sm2 61.1(3) . 1_766 ?
C39 C40 Sm2 178.5(4) . 1_766 ?
N6 C41 N5 124.8(5) . . ?
N6 C41 C42 117.1(5) . . ?
N5 C41 C42 118.1(5) . . ?
C43 C42 C44 118.5(5) . . ?
C43 C42 C41 120.8(5) . . ?
C44 C42 C41 120.7(5) . . ?
C42 C43 C45 121.1(6) . . ?
C42 C43 H43 119.4 . . ?
C45 C43 H43 119.4 . . ?
C46 C44 C42 120.9(6) . . ?
C46 C44 H44 119.6 . . ?
C42 C44 H44 119.6 . . ?
C43 C45 C47 119.5(5) . . ?
C43 C45 H45 120.3 . . ?
C47 C45 H45 120.3 . . ?
C44 C46 C47 121.3(6) . . ?
C44 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C45 118.6(5) . . ?
C46 C47 C48 120.8(5) . . ?
C45 C47 C48 120.6(5) . . ?
O12 C48 O11 121.3(5) . . ?
O12 C48 C47 120.7(5) . . ?
O11 C48 C47 118.0(5) . . ?
O12 C48 Sm1 63.0(3) . 1_554 ?
O11 C48 Sm1 59.6(3) . 1_554 ?
C47 C48 Sm1 166.1(4) . 1_554 ?
S1 C49 H49A 109.5 . . ?
S1 C49 H49B 109.5 . . ?
S1 C49 H49C 109.5 . . ?
S1 C49' H49D 109.4 . . ?
S1 C49' H49E 109.4 . . ?
H49D C49' H49E 109.5 . . ?
S1 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S3 C53 H53A 109.5 . . ?
S3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S3 C54 H54A 109.5 . . ?
S3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
S3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
S4 C55 H55A 109.5 . . ?
S4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S4 C56 H56A 109.5 . . ?
S4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S5 C57 H57A 109.5 . . ?
S5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S5 C58 H58A 109.5 . . ?
S5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S6 C59 H59A 109.5 . . ?
S6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 Sm1 O15 143.66(17) . . ?
O13 Sm1 O14 70.4(4) . . ?
O15 Sm1 O14 145.7(4) . . ?
O13 Sm1 O2 134.53(18) . . ?
O15 Sm1 O2 73.91(18) . . ?
O14 Sm1 O2 79.7(6) . . ?
O13 Sm1 O11 72.41(17) . 1_556 ?
O15 Sm1 O11 73.08(16) . 1_556 ?
O14 Sm1 O11 136.1(6) . 1_556 ?
O2 Sm1 O11 144.20(18) . 1_556 ?
O13 Sm1 O14' 78.2(6) . . ?
O15 Sm1 O14' 137.6(6) . . ?
O14 Sm1 O14' 8.6(8) . . ?
O2 Sm1 O14' 75.6(7) . . ?
O11 Sm1 O14' 139.9(7) 1_556 . ?
O13 Sm1 O7 127.94(18) . . ?
O15 Sm1 O7 75.75(17) . . ?
O14 Sm1 O7 76.0(4) . . ?
O2 Sm1 O7 73.31(15) . . ?
O11 Sm1 O7 111.05(15) 1_556 . ?
O14' Sm1 O7 67.7(5) . . ?
O13 Sm1 O8 84.77(18) . . ?
O15 Sm1 O8 95.12(18) . . ?
O14 Sm1 O8 82.2(6) . . ?
O2 Sm1 O8 124.79(16) . . ?
O11 Sm1 O8 71.89(15) 1_556 . ?
O14' Sm1 O8 78.9(7) . . ?
O7 Sm1 O8 51.74(14) . . ?
O13 Sm1 O12 74.60(18) . 1_556 ?
O15 Sm1 O12 75.37(16) . 1_556 ?
O14 Sm1 O12 134.0(4) . 1_556 ?
O2 Sm1 O12 106.14(16) . 1_556 ?
O11 Sm1 O12 51.80(13) 1_556 1_556 ?
O14' Sm1 O12 142.1(5) . 1_556 ?
O7 Sm1 O12 149.96(17) . 1_556 ?
O8 Sm1 O12 123.42(14) . 1_556 ?
O13 Sm1 O1 87.57(17) . . ?
O15 Sm1 O1 102.68(17) . . ?
O14 Sm1 O1 76.6(6) . . ?
O2 Sm1 O1 51.88(16) . . ?
O11 Sm1 O1 124.20(14) 1_556 . ?
O14' Sm1 O1 80.2(7) . . ?
O7 Sm1 O1 121.85(15) . . ?
O8 Sm1 O1 158.82(18) . . ?
O12 Sm1 O1 72.94(14) 1_556 . ?
O13 Sm1 C48 68.50(18) . 1_556 ?
O15 Sm1 C48 75.53(17) . 1_556 ?
O14 Sm1 C48 138.7(4) . 1_556 ?
O2 Sm1 C48 129.15(18) . 1_556 ?
O11 Sm1 C48 26.15(14) 1_556 1_556 ?
O14' Sm1 C48 146.6(6) . 1_556 ?
O7 Sm1 C48 134.82(17) . 1_556 ?
O8 Sm1 C48 97.43(16) . 1_556 ?
O12 Sm1 C48 26.00(14) 1_556 1_556 ?
O1 Sm1 C48 98.07(16) . 1_556 ?
O13 Sm1 C25 105.98(19) . . ?
O15 Sm1 C25 86.43(19) . . ?
O14 Sm1 C25 76.5(5) . . ?
O2 Sm1 C25 99.09(17) . . ?
O11 Sm1 C25 92.35(16) 1_556 . ?
O14' Sm1 C25 70.1(6) . . ?
O7 Sm1 C25 26.08(16) . . ?
O8 Sm1 C25 25.73(16) . . ?
O12 Sm1 C25 143.00(16) 1_556 . ?
O1 Sm1 C25 143.45(17) . . ?
C48 Sm1 C25 118.46(17) 1_556 . ?
O16 Sm2 O17 70.34(17) . . ?
O16 Sm2 O18 144.26(16) . . ?
O17 Sm2 O18 143.59(16) . . ?
O16 Sm2 O5 80.76(16) . . ?
O17 Sm2 O5 99.00(17) . . ?
O18 Sm2 O5 81.96(17) . . ?
O16 Sm2 O4 80.24(17) . 1_554 ?
O17 Sm2 O4 77.47(17) . 1_554 ?
O18 Sm2 O4 112.27(17) . 1_554 ?
O5 Sm2 O4 160.75(16) . 1_554 ?
O16 Sm2 O10 139.86(16) . 1_344 ?
O17 Sm2 O10 75.28(17) . 1_344 ?
O18 Sm2 O10 74.82(16) . 1_344 ?
O5 Sm2 O10 125.33(13) . 1_344 ?
O4 Sm2 O10 72.53(14) 1_554 1_344 ?
O16 Sm2 O9 129.55(16) . 1_344 ?
O17 Sm2 O9 71.43(16) . 1_344 ?
O18 Sm2 O9 73.98(15) . 1_344 ?
O5 Sm2 O9 74.03(13) . 1_344 ?
O4 Sm2 O9 121.37(14) 1_554 1_344 ?
O10 Sm2 O9 52.29(13) 1_344 1_344 ?
O16 Sm2 O3 78.71(18) . 1_554 ?
O17 Sm2 O3 123.78(16) . 1_554 ?
O18 Sm2 O3 83.95(16) . 1_554 ?
O5 Sm2 O3 121.20(14) . 1_554 ?
O4 Sm2 O3 51.33(14) 1_554 1_554 ?
O10 Sm2 O3 104.84(15) 1_344 1_554 ?
O9 Sm2 O3 151.41(16) 1_344 1_554 ?
O16 Sm2 O6 72.13(16) . . ?
O17 Sm2 O6 134.94(17) . . ?
O18 Sm2 O6 72.69(16) . . ?
O5 Sm2 O6 50.66(13) . . ?
O4 Sm2 O6 119.37(13) 1_554 . ?
O10 Sm2 O6 147.49(16) 1_344 . ?
O9 Sm2 O6 117.89(13) 1_344 . ?
O3 Sm2 O6 70.62(14) 1_554 . ?
O16 Sm2 C40 140.47(16) . 1_344 ?
O17 Sm2 C40 70.60(17) . 1_344 ?
O18 Sm2 C40 73.35(16) . 1_344 ?
O5 Sm2 C40 99.60(15) . 1_344 ?
O4 Sm2 C40 97.02(15) 1_554 1_344 ?
O10 Sm2 C40 26.42(14) 1_344 1_344 ?
O9 Sm2 C40 25.89(14) 1_344 1_344 ?
O3 Sm2 C40 129.74(16) 1_554 1_344 ?
O6 Sm2 C40 137.35(15) . 1_344 ?
O16 Sm2 C16 75.40(17) . 1_554 ?
O17 Sm2 C16 99.56(18) . 1_554 ?
O18 Sm2 C16 101.16(17) . 1_554 ?
O5 Sm2 C16 142.60(15) . 1_554 ?
O4 Sm2 C16 25.76(15) 1_554 1_554 ?
O10 Sm2 C16 90.80(14) 1_344 1_554 ?
O9 Sm2 C16 143.01(15) 1_344 1_554 ?
O3 Sm2 C16 25.88(16) 1_554 1_554 ?
O6 Sm2 C16 94.21(15) . 1_554 ?
C40 Sm2 C16 117.14(16) 1_344 1_554 ?
O16 Sm2 C24 75.32(17) . . ?
O17 Sm2 C24 118.87(17) . . ?
O18 Sm2 C24 75.63(17) . . ?
O5 Sm2 C24 25.51(14) . . ?
O4 Sm2 C24 142.53(15) 1_554 . ?
O10 Sm2 C24 141.64(15) 1_344 . ?
O9 Sm2 C24 96.10(14) 1_344 . ?
O3 Sm2 C24 95.76(15) 1_554 . ?
O6 Sm2 C24 25.16(14) . . ?
C40 Sm2 C24 119.86(16) 1_344 . ?
C16 Sm2 C24 118.62(16) 1_554 . ?
C9 N1 C8 116.8(5) . . ?
C17 N2 C9 115.2(5) . . ?
C8 N3 C17 114.8(5) . . ?
C32 N4 C33 114.7(4) . . ?
C32 N5 C41 115.2(5) . . ?
C41 N6 C33 115.0(5) . . ?
C1 O1 Sm1 89.7(4) . . ?
C1 O2 Sm1 95.9(4) . . ?
C16 O3 Sm2 92.3(3) . 1_556 ?
C16 O4 Sm2 93.5(3) . 1_556 ?
C24 O5 Sm2 97.3(3) . . ?
C24 O6 Sm2 89.8(3) . . ?
C25 O7 Sm1 93.5(4) . . ?
C25 O8 Sm1 93.1(4) . . ?
C40 O9 Sm2 92.4(3) . 1_766 ?
C40 O10 Sm2 92.5(3) . 1_766 ?
C48 O11 Sm1 94.3(3) . 1_554 ?
C48 O12 Sm1 91.0(3) . 1_554 ?
S1 O13 Sm1 136.1(3) . . ?
S3 O15 Sm1 132.9(3) . . ?
S4 O16 Sm2 138.4(3) . . ?
S5 O17 Sm2 144.2(3) . . ?
S6 O18 Sm2 127.0(3) . . ?
C49' S1 O13 111.1(5) . . ?
C49' S1 C50 140.2(7) . . ?
O13 S1 C50 107.8(4) . . ?
C49' S1 C49 90.6(8) . . ?
O13 S1 C49 101.5(6) . . ?
C50 S1 C49 89.9(7) . . ?
S2 O14 Sm1 152.4(13) . . ?
S2 O14 H14A 90.1 . . ?
Sm1 O14 H14A 116.5 . . ?
O14 S2 C52 116.3(11) . . ?
O14 S2 C51 111.6(14) . . ?
C52 S2 C51 95.4(11) . . ?
O14 S2 H14A 25.3 . . ?
C52 S2 H14A 138.1 . . ?
C51 S2 H14A 93.1 . . ?
S2 C51 H51A 114.3 . . ?
S2 C51 H51B 119.2 . . ?
H51A C51 H51B 109.5 . . ?
S2 C51 H51C 93.4 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C51' O14' Sm1 141.2(15) . . ?
C51' O14' H14A 98.0 . . ?
Sm1 O14' H14A 99.2 . . ?
O14' C51' H51D 109.5 . . ?
O14' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
O14' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
O15 S3 C53 106.0(4) . . ?
O15 S3 C54 104.5(3) . . ?
C53 S3 C54 97.4(4) . . ?
O16 S4 C55 108.7(4) . . ?
O16 S4 C56 104.2(4) . . ?
C55 S4 C56 99.9(5) . . ?
O17 S5 C57 106.4(4) . . ?
O17 S5 C58 107.3(4) . . ?
C57 S5 C58 99.2(6) . . ?
O18 S6 C59 104.7(3) . . ?
O18 S6 C60 105.3(4) . . ?
C59 S6 C60 99.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C4 -173.1(7) . . . . ?
O2 C1 C2 C4 8.1(10) . . . . ?
Sm1 C1 C2 C4 27(6) . . . . ?
O1 C1 C2 C3 7.2(10) . . . . ?
O2 C1 C2 C3 -171.6(7) . . . . ?
Sm1 C1 C2 C3 -153(5) . . . . ?
C4 C2 C3 C5 1.0(11) . . . . ?
C1 C2 C3 C5 -179.3(7) . . . . ?
C3 C2 C4 C6 -1.7(13) . . . . ?
C1 C2 C4 C6 178.6(8) . . . . ?
C2 C3 C5 C7 0.6(11) . . . . ?
C2 C4 C6 C7 0.8(14) . . . . ?
C4 C6 C7 C5 0.8(13) . . . . ?
C4 C6 C7 C8 -179.2(8) . . . . ?
C3 C5 C7 C6 -1.5(11) . . . . ?
C3 C5 C7 C8 178.5(6) . . . . ?
C6 C7 C8 N1 -157.1(7) . . . . ?
C5 C7 C8 N1 22.9(10) . . . . ?
C6 C7 C8 N3 23.4(10) . . . . ?
C5 C7 C8 N3 -156.6(7) . . . . ?
N1 C9 C10 C11 24.4(10) . . . . ?
N2 C9 C10 C11 -154.7(7) . . . . ?
N1 C9 C10 C12 -155.4(7) . . . . ?
N2 C9 C10 C12 25.4(10) . . . . ?
C12 C10 C11 C13 -4.4(12) . . . . ?
C9 C10 C11 C13 175.7(7) . . . . ?
C11 C10 C12 C14 0.9(11) . . . . ?
C9 C10 C12 C14 -179.3(7) . . . . ?
C10 C11 C13 C15 4.6(12) . . . . ?
C10 C12 C14 C15 2.5(11) . . . . ?
C12 C14 C15 C13 -2.4(11) . . . . ?
C12 C14 C15 C16 178.5(6) . . . . ?
C11 C13 C15 C14 -1.1(11) . . . . ?
C11 C13 C15 C16 178.0(7) . . . . ?
C14 C15 C16 O4 12.4(9) . . . . ?
C13 C15 C16 O4 -166.7(7) . . . . ?
C14 C15 C16 O3 -169.3(7) . . . . ?
C13 C15 C16 O3 11.6(10) . . . . ?
C14 C15 C16 Sm2 95.1(19) . . . 1_556 ?
C13 C15 C16 Sm2 -84(2) . . . 1_556 ?
N2 C17 C18 C19 -13.7(10) . . . . ?
N3 C17 C18 C19 164.4(7) . . . . ?
N2 C17 C18 C20 168.0(6) . . . . ?
N3 C17 C18 C20 -14.0(10) . . . . ?
C20 C18 C19 C21 0.8(11) . . . . ?
C17 C18 C19 C21 -177.6(7) . . . . ?
C19 C18 C20 C22 -2.6(11) . . . . ?
C17 C18 C20 C22 175.8(7) . . . . ?
C18 C19 C21 C23 1.9(12) . . . . ?
C18 C20 C22 C23 1.6(12) . . . . ?
C20 C22 C23 C21 1.1(11) . . . . ?
C20 C22 C23 C24 -178.1(7) . . . . ?
C19 C21 C23 C22 -2.9(11) . . . . ?
C19 C21 C23 C24 176.4(7) . . . . ?
C22 C23 C24 O6 -14.4(10) . . . . ?
C21 C23 C24 O6 166.4(6) . . . . ?
C22 C23 C24 O5 164.0(6) . . . . ?
C21 C23 C24 O5 -15.3(9) . . . . ?
C22 C23 C24 Sm2 163(4) . . . . ?
C21 C23 C24 Sm2 -17(5) . . . . ?
O8 C25 C26 C27 -13.5(11) . . . . ?
O7 C25 C26 C27 168.8(7) . . . . ?
Sm1 C25 C26 C27 -108(3) . . . . ?
O8 C25 C26 C28 168.5(7) . . . . ?
O7 C25 C26 C28 -9.1(10) . . . . ?
Sm1 C25 C26 C28 74(3) . . . . ?
C28 C26 C27 C29 0.9(12) . . . . ?
C25 C26 C27 C29 -177.1(7) . . . . ?
C27 C26 C28 C30 1.8(11) . . . . ?
C25 C26 C28 C30 179.8(7) . . . . ?
C26 C27 C29 C31 -2.7(13) . . . . ?
C26 C28 C30 C31 -2.6(11) . . . . ?
C27 C29 C31 C30 1.9(11) . . . . ?
C27 C29 C31 C32 179.5(7) . . . . ?
C28 C30 C31 C29 0.7(11) . . . . ?
C28 C30 C31 C32 -176.9(7) . . . . ?
C29 C31 C32 N5 176.3(7) . . . . ?
C30 C31 C32 N5 -6.1(10) . . . . ?
C29 C31 C32 N4 -3.2(10) . . . . ?
C30 C31 C32 N4 174.4(6) . . . . ?
N4 C33 C34 C36 -178.5(6) . . . . ?
N6 C33 C34 C36 3.4(10) . . . . ?
N4 C33 C34 C35 0.6(10) . . . . ?
N6 C33 C34 C35 -177.5(6) . . . . ?
C36 C34 C35 C37 -2.5(11) . . . . ?
C33 C34 C35 C37 178.4(6) . . . . ?
C35 C34 C36 C38 -0.5(11) . . . . ?
C33 C34 C36 C38 178.6(6) . . . . ?
C34 C35 C37 C39 3.9(11) . . . . ?
C34 C36 C38 C39 2.1(11) . . . . ?
C36 C38 C39 C37 -0.7(11) . . . . ?
C36 C38 C39 C40 178.9(6) . . . . ?
C35 C37 C39 C38 -2.2(11) . . . . ?
C35 C37 C39 C40 178.1(6) . . . . ?
C38 C39 C40 O9 -173.4(6) . . . . ?
C37 C39 C40 O9 6.3(9) . . . . ?
C38 C39 C40 O10 9.3(9) . . . . ?
C37 C39 C40 O10 -171.0(6) . . . . ?
C38 C39 C40 Sm2 -10(17) . . . 1_766 ?
C37 C39 C40 Sm2 170(16) . . . 1_766 ?
N6 C41 C42 C43 179.5(7) . . . . ?
N5 C41 C42 C43 0.2(10) . . . . ?
N6 C41 C42 C44 -1.4(10) . . . . ?
N5 C41 C42 C44 179.3(7) . . . . ?
C44 C42 C43 C45 3.0(12) . . . . ?
C41 C42 C43 C45 -177.8(7) . . . . ?
C43 C42 C44 C46 -4.6(12) . . . . ?
C41 C42 C44 C46 176.2(7) . . . . ?
C42 C43 C45 C47 0.1(12) . . . . ?
C42 C44 C46 C47 3.0(13) . . . . ?
C44 C46 C47 C45 0.3(12) . . . . ?
C44 C46 C47 C48 -178.0(7) . . . . ?
C43 C45 C47 C46 -1.8(11) . . . . ?
C43 C45 C47 C48 176.4(7) . . . . ?
C46 C47 C48 O12 174.0(7) . . . . ?
C45 C47 C48 O12 -4.2(10) . . . . ?
C46 C47 C48 O11 -3.7(10) . . . . ?
C45 C47 C48 O11 178.1(6) . . . . ?
C46 C47 C48 Sm1 72.4(19) . . . 1_554 ?
C45 C47 C48 Sm1 -105.8(17) . . . 1_554 ?
O8 C25 Sm1 O13 -35.7(5) . . . . ?
O7 C25 Sm1 O13 150.4(4) . . . . ?
C26 C25 Sm1 O13 63(3) . . . . ?
O8 C25 Sm1 O15 109.6(4) . . . . ?
O7 C25 Sm1 O15 -64.3(4) . . . . ?
C26 C25 Sm1 O15 -152(3) . . . . ?
O8 C25 Sm1 O14 -100.3(7) . . . . ?
O7 C25 Sm1 O14 85.8(7) . . . . ?
C26 C25 Sm1 O14 -2(3) . . . . ?
O8 C25 Sm1 O2 -177.3(4) . . . . ?
O7 C25 Sm1 O2 8.7(4) . . . . ?
C26 C25 Sm1 O2 -79(3) . . . . ?
O8 C25 Sm1 O11 36.7(5) . . . 1_556 ?
O7 C25 Sm1 O11 -137.2(4) . . . 1_556 ?
C26 C25 Sm1 O11 135(3) . . . 1_556 ?
O8 C25 Sm1 O14' -106.3(8) . . . . ?
O7 C25 Sm1 O14' 79.8(8) . . . . ?
C26 C25 Sm1 O14' -8(3) . . . . ?
O8 C25 Sm1 O7 173.9(7) . . . . ?
C26 C25 Sm1 O7 -88(3) . . . . ?
O7 C25 Sm1 O8 -173.9(7) . . . . ?
C26 C25 Sm1 O8 98(3) . . . . ?
O8 C25 Sm1 O12 49.8(6) . . . 1_556 ?
O7 C25 Sm1 O12 -124.1(4) . . . 1_556 ?
C26 C25 Sm1 O12 148(3) . . . 1_556 ?
O8 C25 Sm1 O1 -143.8(4) . . . . ?
O7 C25 Sm1 O1 42.2(6) . . . . ?
C26 C25 Sm1 O1 -45(3) . . . . ?
O8 C25 Sm1 C48 38.2(5) . . . 1_556 ?
O7 C25 Sm1 C48 -135.7(4) . . . 1_556 ?
C26 C25 Sm1 C48 137(3) . . . 1_556 ?
O6 C24 Sm2 O16 79.1(4) . . . . ?
O5 C24 Sm2 O16 -99.4(4) . . . . ?
C23 C24 Sm2 O16 -98(5) . . . . ?
O6 C24 Sm2 O17 136.3(4) . . . . ?
O5 C24 Sm2 O17 -42.2(4) . . . . ?
C23 C24 Sm2 O17 -41(5) . . . . ?
O6 C24 Sm2 O18 -79.8(4) . . . . ?
O5 C24 Sm2 O18 101.6(4) . . . . ?
C23 C24 Sm2 O18 103(5) . . . . ?
O6 C24 Sm2 O5 178.6(6) . . . . ?
C23 C24 Sm2 O5 1(4) . . . . ?
O6 C24 Sm2 O4 28.2(5) . . . 1_554 ?
O5 C24 Sm2 O4 -150.4(4) . . . 1_554 ?
C23 C24 Sm2 O4 -149(5) . . . 1_554 ?
O6 C24 Sm2 O10 -120.4(4) . . . 1_344 ?
O5 C24 Sm2 O10 61.0(5) . . . 1_344 ?
C23 C24 Sm2 O10 62(5) . . . 1_344 ?
O6 C24 Sm2 O9 -151.5(4) . . . 1_344 ?
O5 C24 Sm2 O9 29.9(4) . . . 1_344 ?
C23 C24 Sm2 O9 31(5) . . . 1_344 ?
O6 C24 Sm2 O3 2.4(4) . . . 1_554 ?
O5 C24 Sm2 O3 -176.1(4) . . . 1_554 ?
C23 C24 Sm2 O3 -175(5) . . . 1_554 ?
O5 C24 Sm2 O6 -178.6(6) . . . . ?
C23 C24 Sm2 O6 -177(5) . . . . ?
O6 C24 Sm2 C40 -140.6(4) . . . 1_344 ?
O5 C24 Sm2 C40 40.8(4) . . . 1_344 ?
C23 C24 Sm2 C40 42(5) . . . 1_344 ?
O6 C24 Sm2 C16 15.2(4) . . . 1_554 ?
O5 C24 Sm2 C16 -163.3(4) . . . 1_554 ?
C23 C24 Sm2 C16 -162(5) . . . 1_554 ?
N2 C9 N1 C8 2.3(10) . . . . ?
C10 C9 N1 C8 -176.8(6) . . . . ?
N3 C8 N1 C9 1.3(10) . . . . ?
C7 C8 N1 C9 -178.1(6) . . . . ?
N3 C17 N2 C9 1.3(10) . . . . ?
C18 C17 N2 C9 179.2(6) . . . . ?
N1 C9 N2 C17 -3.5(10) . . . . ?
C10 C9 N2 C17 175.6(6) . . . . ?
N1 C8 N3 C17 -3.3(10) . . . . ?
C7 C8 N3 C17 176.1(6) . . . . ?
N2 C17 N3 C8 1.9(10) . . . . ?
C18 C17 N3 C8 -176.1(6) . . . . ?
N5 C32 N4 C33 1.7(9) . . . . ?
C31 C32 N4 C33 -178.9(6) . . . . ?
N6 C33 N4 C32 -0.7(9) . . . . ?
C34 C33 N4 C32 -178.7(6) . . . . ?
N4 C32 N5 C41 -1.5(10) . . . . ?
C31 C32 N5 C41 179.1(6) . . . . ?
N6 C41 N5 C32 0.2(10) . . . . ?
C42 C41 N5 C32 179.5(6) . . . . ?
N5 C41 N6 C33 0.6(10) . . . . ?
C42 C41 N6 C33 -178.7(6) . . . . ?
N4 C33 N6 C41 -0.3(10) . . . . ?
C34 C33 N6 C41 177.7(6) . . . . ?
O2 C1 O1 Sm1 0.6(7) . . . . ?
C2 C1 O1 Sm1 -178.1(6) . . . . ?
O13 Sm1 O1 C1 -158.1(4) . . . . ?
O15 Sm1 O1 C1 57.1(4) . . . . ?
O14 Sm1 O1 C1 -87.7(6) . . . . ?
O2 Sm1 O1 C1 -0.4(4) . . . . ?
O11 Sm1 O1 C1 135.1(4) 1_556 . . . ?
O14' Sm1 O1 C1 -79.7(7) . . . . ?
O7 Sm1 O1 C1 -23.8(5) . . . . ?
O8 Sm1 O1 C1 -89.3(6) . . . . ?
O12 Sm1 O1 C1 127.3(4) 1_556 . . . ?
C48 Sm1 O1 C1 134.0(4) 1_556 . . . ?
C25 Sm1 O1 C1 -44.2(5) . . . . ?
O1 C1 O2 Sm1 -0.7(7) . . . . ?
C2 C1 O2 Sm1 178.1(5) . . . . ?
O13 Sm1 O2 C1 32.4(5) . . . . ?
O15 Sm1 O2 C1 -120.8(5) . . . . ?
O14 Sm1 O2 C1 81.3(6) . . . . ?
O11 Sm1 O2 C1 -97.3(5) 1_556 . . . ?
O14' Sm1 O2 C1 89.1(7) . . . . ?
O7 Sm1 O2 C1 159.7(5) . . . . ?
O8 Sm1 O2 C1 154.3(4) . . . . ?
O12 Sm1 O2 C1 -51.7(5) 1_556 . . . ?
O1 Sm1 O2 C1 0.4(4) . . . . ?
C48 Sm1 O2 C1 -65.5(5) 1_556 . . . ?
C25 Sm1 O2 C1 155.7(4) . . . . ?
O4 C16 O3 Sm2 12.4(7) . . . 1_556 ?
C15 C16 O3 Sm2 -165.9(5) . . . 1_556 ?
O3 C16 O4 Sm2 -12.5(7) . . . 1_556 ?
C15 C16 O4 Sm2 165.8(5) . . . 1_556 ?
O6 C24 O5 Sm2 -1.5(7) . . . . ?
C23 C24 O5 Sm2 -179.9(5) . . . . ?
O16 Sm2 O5 C24 75.2(4) . . . . ?
O17 Sm2 O5 C24 143.4(4) . . . . ?
O18 Sm2 O5 C24 -73.4(4) . . . . ?
O4 Sm2 O5 C24 65.7(6) 1_554 . . . ?
O10 Sm2 O5 C24 -138.3(4) 1_344 . . . ?
O9 Sm2 O5 C24 -148.9(4) 1_344 . . . ?
O3 Sm2 O5 C24 4.5(4) 1_554 . . . ?
O6 Sm2 O5 C24 0.8(3) . . . . ?
C40 Sm2 O5 C24 -144.9(4) 1_344 . . . ?
C16 Sm2 O5 C24 24.5(5) 1_554 . . . ?
O5 C24 O6 Sm2 1.4(6) . . . . ?
C23 C24 O6 Sm2 179.7(5) . . . . ?
O16 Sm2 O6 C24 -93.5(4) . . . . ?
O17 Sm2 O6 C24 -58.7(5) . . . . ?
O18 Sm2 O6 C24 93.0(4) . . . . ?
O5 Sm2 O6 C24 -0.8(4) . . . . ?
O4 Sm2 O6 C24 -160.8(4) 1_554 . . . ?
O10 Sm2 O6 C24 95.2(4) 1_344 . . . ?
O9 Sm2 O6 C24 32.4(4) 1_344 . . . ?
O3 Sm2 O6 C24 -177.4(4) 1_554 . . . ?
C40 Sm2 O6 C24 54.3(5) 1_344 . . . ?
C16 Sm2 O6 C24 -166.6(4) 1_554 . . . ?
O8 C25 O7 Sm1 -6.2(7) . . . . ?
C26 C25 O7 Sm1 171.3(5) . . . . ?
O13 Sm1 O7 C25 -37.0(5) . . . . ?
O15 Sm1 O7 C25 111.9(4) . . . . ?
O14 Sm1 O7 C25 -87.7(7) . . . . ?
O2 Sm1 O7 C25 -171.0(5) . . . . ?
O11 Sm1 O7 C25 46.7(5) 1_556 . . . ?
O14' Sm1 O7 C25 -90.0(9) . . . . ?
O8 Sm1 O7 C25 3.4(4) . . . . ?
O12 Sm1 O7 C25 95.5(5) 1_556 . . . ?
O1 Sm1 O7 C25 -151.9(4) . . . . ?
C48 Sm1 O7 C25 59.9(5) 1_556 . . . ?
O7 C25 O8 Sm1 6.2(7) . . . . ?
C26 C25 O8 Sm1 -171.4(5) . . . . ?
O13 Sm1 O8 C25 145.8(5) . . . . ?
O15 Sm1 O8 C25 -70.7(4) . . . . ?
O14 Sm1 O8 C25 74.9(6) . . . . ?
O2 Sm1 O8 C25 3.2(5) . . . . ?
O11 Sm1 O8 C25 -141.1(5) 1_556 . . . ?
O14' Sm1 O8 C25 66.8(7) . . . . ?
O7 Sm1 O8 C25 -3.4(4) . . . . ?
O12 Sm1 O8 C25 -146.6(4) 1_556 . . . ?
O1 Sm1 O8 C25 76.5(6) . . . . ?
C48 Sm1 O8 C25 -146.8(4) 1_556 . . . ?
O10 C40 O9 Sm2 -3.3(6) . . . 1_766 ?
C39 C40 O9 Sm2 179.5(5) . . . 1_766 ?
O9 C40 O10 Sm2 3.4(6) . . . 1_766 ?
C39 C40 O10 Sm2 -179.5(4) . . . 1_766 ?
O12 C48 O11 Sm1 -13.3(6) . . . 1_554 ?
C47 C48 O11 Sm1 164.3(5) . . . 1_554 ?
O11 C48 O12 Sm1 12.9(6) . . . 1_554 ?
C47 C48 O12 Sm1 -164.7(5) . . . 1_554 ?
O15 Sm1 O13 S1 129.7(5) . . . . ?
O14 Sm1 O13 S1 -55.1(8) . . . . ?
O2 Sm1 O13 S1 -3.2(7) . . . . ?
O11 Sm1 O13 S1 148.6(6) 1_556 . . . ?
O14' Sm1 O13 S1 -59.0(8) . . . . ?
O7 Sm1 O13 S1 -108.1(5) . . . . ?
O8 Sm1 O13 S1 -138.7(5) . . . . ?
O12 Sm1 O13 S1 94.5(5) 1_556 . . . ?
O1 Sm1 O13 S1 21.5(5) . . . . ?
C48 Sm1 O13 S1 121.1(6) 1_556 . . . ?
C25 Sm1 O13 S1 -124.0(5) . . . . ?
O13 Sm1 O15 S3 25.2(6) . . . . ?
O14 Sm1 O15 S3 -146.7(11) . . . . ?
O2 Sm1 O15 S3 172.3(4) . . . . ?
O11 Sm1 O15 S3 6.4(4) 1_556 . . . ?
O14' Sm1 O15 S3 -142.1(10) . . . . ?
O7 Sm1 O15 S3 -111.3(4) . . . . ?
O8 Sm1 O15 S3 -62.9(4) . . . . ?
O12 Sm1 O15 S3 60.3(4) 1_556 . . . ?
O1 Sm1 O15 S3 128.6(4) . . . . ?
C48 Sm1 O15 S3 33.4(4) 1_556 . . . ?
C25 Sm1 O15 S3 -87.2(4) . . . . ?
O17 Sm2 O16 S4 -152.3(5) . . . . ?
O18 Sm2 O16 S4 12.8(7) . . . . ?
O5 Sm2 O16 S4 -49.2(5) . . . . ?
O4 Sm2 O16 S4 127.6(5) 1_554 . . . ?
O10 Sm2 O16 S4 175.1(4) 1_344 . . . ?
O9 Sm2 O16 S4 -109.5(4) 1_344 . . . ?
O3 Sm2 O16 S4 75.4(5) 1_554 . . . ?
O6 Sm2 O16 S4 2.3(4) . . . . ?
C40 Sm2 O16 S4 -143.1(4) 1_344 . . . ?
C16 Sm2 O16 S4 101.7(5) 1_554 . . . ?
C24 Sm2 O16 S4 -23.7(4) . . . . ?
O16 Sm2 O17 S5 -87.2(5) . . . . ?
O18 Sm2 O17 S5 107.4(5) . . . . ?
O5 Sm2 O17 S5 -163.9(5) . . . . ?
O4 Sm2 O17 S5 -3.2(5) 1_554 . . . ?
O10 Sm2 O17 S5 71.8(5) 1_344 . . . ?
O9 Sm2 O17 S5 126.4(6) 1_344 . . . ?
O3 Sm2 O17 S5 -26.5(6) 1_554 . . . ?
O6 Sm2 O17 S5 -122.4(5) . . . . ?
C40 Sm2 O17 S5 99.0(5) 1_344 . . . ?
C16 Sm2 O17 S5 -16.5(5) 1_554 . . . ?
C24 Sm2 O17 S5 -146.9(5) . . . . ?
O16 Sm2 O18 S6 -142.4(3) . . . . ?
O17 Sm2 O18 S6 13.6(6) . . . . ?
O5 Sm2 O18 S6 -80.7(4) . . . . ?
O4 Sm2 O18 S6 112.8(3) 1_554 . . . ?
O10 Sm2 O18 S6 49.3(3) 1_344 . . . ?
O9 Sm2 O18 S6 -5.1(3) 1_344 . . . ?
O3 Sm2 O18 S6 156.5(4) 1_554 . . . ?
O6 Sm2 O18 S6 -131.9(4) . . . . ?
C40 Sm2 O18 S6 21.9(3) 1_344 . . . ?
C16 Sm2 O18 S6 137.1(4) 1_554 . . . ?
C24 Sm2 O18 S6 -105.9(4) . . . . ?
Sm1 O13 S1 C49' -6.2(8) . . . . ?
Sm1 O13 S1 C50 165.0(6) . . . . ?
Sm1 O13 S1 C49 -101.3(8) . . . . ?
O13 Sm1 O14 S2 -178(3) . . . . ?
O15 Sm1 O14 S2 -3(4) . . . . ?
O2 Sm1 O14 S2 37(3) . . . . ?
O11 Sm1 O14 S2 -144(3) 1_556 . . . ?
O14' Sm1 O14 S2 -24(6) . . . . ?
O7 Sm1 O14 S2 -38(3) . . . . ?
O8 Sm1 O14 S2 -91(3) . . . . ?
O12 Sm1 O14 S2 139(3) 1_556 . . . ?
O1 Sm1 O14 S2 90(3) . . . . ?
C48 Sm1 O14 S2 177(3) 1_556 . . . ?
C25 Sm1 O14 S2 -65(3) . . . . ?
Sm1 O14 S2 C52 11(4) . . . . ?
Sm1 O14 S2 C51 119(3) . . . . ?
O13 Sm1 O14' C51' -115(3) . . . . ?
O15 Sm1 O14' C51' 57(3) . . . . ?
O14 Sm1 O14' C51' -140(11) . . . . ?
O2 Sm1 O14' C51' 102(3) . . . . ?
O11 Sm1 O14' C51' -72(3) 1_556 . . . ?
O7 Sm1 O14' C51' 25(2) . . . . ?
O8 Sm1 O14' C51' -28(3) . . . . ?
O12 Sm1 O14' C51' -159.8(19) 1_556 . . . ?
O1 Sm1 O14' C51' 155(3) . . . . ?
C48 Sm1 O14' C51' -115(2) 1_556 . . . ?
C25 Sm1 O14' C51' -3(2) . . . . ?
Sm1 O15 S3 C53 81.0(5) . . . . ?
Sm1 O15 S3 C54 -176.7(4) . . . . ?
Sm2 O16 S4 C55 -80.2(6) . . . . ?
Sm2 O16 S4 C56 174.0(5) . . . . ?
Sm2 O17 S5 C57 -55.0(7) . . . . ?
Sm2 O17 S5 C58 50.4(7) . . . . ?
Sm2 O18 S6 C59 -173.6(4) . . . . ?
Sm2 O18 S6 C60 82.0(4) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.061 0.942 0.646 10.2 1.6
2 0.480 0.237 0.004 266.2 51.1
3 0.520 0.763 -0.004 266.3 50.5
4 0.939 0.058 0.354 10.2 1.6
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.16
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         3.045
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.175
####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1470934'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H73 Eu2 N7 O20 S7'
_chemical_formula_weight         1800.64

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'
Eu Eu -0.1578 3.6682 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0536(6)
_cell_length_b                   16.3481(7)
_cell_length_c                   17.1341(7)
_cell_angle_alpha                110.2660(10)
_cell_angle_beta                 111.0240(10)
_cell_angle_gamma                96.7140(10)
_cell_volume                     3785.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7233
_cell_measurement_theta_min      2.2077
_cell_measurement_theta_max      28.1607

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_T_max  0.7132
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21359
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.01
_reflns_number_total             13224
_reflns_number_gt                10238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1162P)²+5.9070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13224
_refine_ls_number_parameters     938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.69047(2) -1.17814(2) -0.36403(2) 0.02514(12) Uani 1 1 d . . .
Eu2 Eu 0.30827(2) -0.69372(2) -0.39238(2) 0.02810(13) Uani 1 1 d . . .
O1 O -0.5429(3) -1.0965(4) -0.3550(3) 0.0351(12) Uani 1 1 d . . .
O2 O -0.5313(3) -1.1308(4) -0.2384(3) 0.0372(12) Uani 1 1 d . . .
O3 O 0.1656(4) -0.7552(5) -0.3802(4) 0.0527(16) Uani 1 1 d . . .
O4 O 0.2981(4) -0.7451(5) -0.2744(4) 0.0514(16) Uani 1 1 d . . .
O5 O 0.1922(3) -0.8013(4) 0.4515(3) 0.0351(12) Uani 1 1 d . . .
O6 O 0.3192(3) -0.7268(4) 0.4565(3) 0.0413(13) Uani 1 1 d . . .
O7 O -0.7793(4) -1.2996(4) -0.3438(4) 0.0448(14) Uani 1 1 d . . .
O8 O -0.7062(4) -1.1705(4) -0.2222(4) 0.0476(15) Uani 1 1 d . . .
O9 O -1.5328(4) -1.6557(4) -0.2777(4) 0.0550(16) Uani 1 1 d . . .
O10 O -1.5473(4) -1.5754(4) -0.3584(4) 0.0479(15) Uani 1 1 d . . .
O11 O -0.7294(3) -1.1792(4) 0.4836(3) 0.0361(12) Uani 1 1 d . . .
O12 O -0.8149(4) -1.3001(4) 0.4729(3) 0.0410(13) Uani 1 1 d . . .
O13 O -0.6187(4) -1.2935(4) -0.4190(4) 0.0440(13) Uani 1 1 d . . .
O14 O 0.3536(4) -0.8325(4) -0.4255(4) 0.0512(15) Uani 1 1 d . . .
O15 O -0.8347(3) -1.1405(4) -0.3911(4) 0.0477(14) Uani 1 1 d . . .
O16 O -0.6608(4) -1.0164(4) -0.2771(4) 0.0527(16) Uani 1 1 d . . .
O17 O 0.2174(4) -0.6098(4) -0.4600(5) 0.0589(17) Uani 1 1 d . . .
O18 O 0.3127(6) -0.5632(5) -0.2679(6) 0.093(3) Uani 1 1 d . . .
O19 O 0.6324(7) -0.1878(8) -0.0411(7) 0.136(4) Uani 1 1 d . . .
O20 O 0.4658(9) -0.3257(9) 0.0419(9) 0.139(4) Uani 1 1 d . . .
N1 N -0.0638(4) -0.8979(4) -0.1490(4) 0.0317(14) Uani 1 1 d . . .
N2 N 0.0787(4) -0.8383(5) -0.0172(4) 0.0353(15) Uani 1 1 d . . .
N3 N -0.0556(4) -0.9073(5) -0.0125(4) 0.0346(15) Uani 1 1 d . . .
N4 N -0.9262(4) -1.3273(5) 0.0065(4) 0.0358(15) Uani 1 1 d . . .
N5 N -1.0621(4) -1.3927(5) -0.1337(4) 0.0361(15) Uani 1 1 d . . .
N6 N -1.0640(4) -1.4073(5) 0.0001(4) 0.0391(16) Uani 1 1 d . . .
N7 N 0.4408(7) -0.2240(7) 0.1489(6) 0.070(2) Uani 1 1 d . . .
C1 C -0.4949(5) -1.0940(6) -0.2768(5) 0.0383(18) Uani 1 1 d . . .
C2 C -0.3934(5) -1.0497(6) -0.2312(5) 0.0387(18) Uani 1 1 d . . .
C3 C -0.3501(5) -1.0198(6) -0.2764(5) 0.0387(18) Uani 1 1 d . . .
H3A H -0.3859 -1.0269 -0.3373 0.046 Uiso 1 1 calc R . .
C4 C -0.2558(5) -0.9797(6) -0.2350(5) 0.0382(18) Uani 1 1 d . . .
H4A H -0.2271 -0.9611 -0.2682 0.046 Uiso 1 1 calc R . .
C5 C -0.2028(5) -0.9662(6) -0.1458(5) 0.0379(18) Uani 1 1 d . . .
C6 C -0.2451(5) -0.9969(6) -0.0987(5) 0.0383(18) Uani 1 1 d . . .
H6A H -0.2090 -0.9901 -0.0380 0.046 Uiso 1 1 calc R . .
C7 C -0.3412(5) -1.0377(6) -0.1415(5) 0.0383(18) Uani 1 1 d . . .
H7A H -0.3705 -1.0570 -0.1091 0.046 Uiso 1 1 calc R . .
C8 C -0.1026(5) -0.9216(6) -0.1004(5) 0.0383(18) Uani 1 1 d . . .
C9 C 0.0267(5) -0.8574(6) -0.1055(5) 0.0394(18) Uani 1 1 d . . .
C10 C 0.0744(5) -0.8303(6) -0.1565(5) 0.0403(19) Uani 1 1 d . . .
C11 C 0.0232(5) -0.8408(6) -0.2461(5) 0.042(2) Uani 1 1 d . . .
H11A H -0.0425 -0.8638 -0.2742 0.051 Uiso 1 1 calc R . .
C12 C 0.0678(5) -0.8177(6) -0.2937(5) 0.0421(19) Uani 1 1 d . . .
H12A H 0.0324 -0.8249 -0.3547 0.051 Uiso 1 1 calc R . .
C13 C 0.1621(5) -0.7845(6) -0.2546(5) 0.044(2) Uani 1 1 d . A .
C14 C 0.2136(5) -0.7734(6) -0.1653(5) 0.0420(19) Uani 1 1 d . . .
H14A H 0.2793 -0.7509 -0.1376 0.050 Uiso 1 1 calc R . .
C15 C 0.1687(5) -0.7952(6) -0.1166(5) 0.0420(19) Uani 1 1 d . . .
H15A H 0.2038 -0.7857 -0.0547 0.050 Uiso 1 1 calc R . .
C16 C 0.2112(6) -0.7608(6) -0.3070(6) 0.045(2) Uani 1 1 d . . .
C17 C 0.0347(5) -0.8655(6) 0.0269(5) 0.0391(18) Uani 1 1 d . . .
C18 C 0.0877(5) -0.8444(6) 0.1253(5) 0.0390(18) Uani 1 1 d . . .
C19 C 0.0440(5) -0.8694(6) 0.1723(5) 0.0403(19) Uani 1 1 d . . .
H19A H -0.0199 -0.9020 0.1411 0.048 Uiso 1 1 calc R . .
C20 C 0.0922(5) -0.8475(6) 0.2643(5) 0.0401(19) Uani 1 1 d . . .
H20A H 0.0606 -0.8637 0.2966 0.048 Uiso 1 1 calc R . .
C21 C 0.1869(5) -0.8019(6) 0.3115(5) 0.0390(18) Uani 1 1 d . . .
C22 C 0.2310(5) -0.7801(6) 0.2621(5) 0.0398(19) Uani 1 1 d . . .
H22A H 0.2954 -0.7499 0.2920 0.048 Uiso 1 1 calc R . .
C23 C 0.1818(5) -0.8019(6) 0.1700(5) 0.0400(19) Uani 1 1 d . . .
H23A H 0.2130 -0.7876 0.1366 0.048 Uiso 1 1 calc R . .
C24 C 0.2367(5) -0.7755(6) 0.4125(5) 0.0389(18) Uani 1 1 d . . .
C25 C -0.7655(5) -1.2473(6) -0.2642(5) 0.0396(19) Uani 1 1 d . . .
C26 C -0.8188(5) -1.2728(6) -0.2170(5) 0.0395(19) Uani 1 1 d . . .
C27 C -0.7927(5) -1.2233(6) -0.1246(5) 0.0404(19) Uani 1 1 d . . .
H27A H -0.7401 -1.1717 -0.0904 0.049 Uiso 1 1 calc R . .
C28 C -0.8429(5) -1.2485(6) -0.0811(5) 0.0404(19) Uani 1 1 d . . .
H28A H -0.8229 -1.2152 -0.0168 0.048 Uiso 1 1 calc R . .
C29 C -0.9199(5) -1.3198(6) -0.1293(5) 0.0394(18) Uani 1 1 d . . .
C30 C -0.9731(5) -1.3482(6) -0.0829(5) 0.0389(18) Uani 1 1 d . . .
C31 C -0.9491(5) -1.3681(6) -0.2235(5) 0.0408(19) Uani 1 1 d . . .
H31A H -1.0045 -1.4167 -0.2580 0.049 Uiso 1 1 calc R . .
C32 C -0.8986(5) -1.3462(6) -0.2671(5) 0.0407(19) Uani 1 1 d . . .
H32A H -0.9179 -1.3808 -0.3311 0.049 Uiso 1 1 calc R . .
C33 C -0.9756(5) -1.3591(6) 0.0438(5) 0.0386(18) Uani 1 1 d . . .
C34 C -0.9268(5) -1.3361(6) 0.1441(5) 0.0386(18) Uani 1 1 d . . .
C35 C -0.9653(5) -1.3790(6) 0.1860(5) 0.0389(18) Uani 1 1 d . . .
H35A H -1.0223 -1.4254 0.1501 0.047 Uiso 1 1 calc R . .
C36 C -0.9204(5) -1.3537(6) 0.2795(5) 0.0389(18) Uani 1 1 d . . .
H36A H -0.9470 -1.3832 0.3074 0.047 Uiso 1 1 calc R . .
C37 C -0.8368(5) -1.2858(6) 0.3339(5) 0.0383(18) Uani 1 1 d . . .
C38 C -0.7989(5) -1.2441(6) 0.2914(5) 0.0392(18) Uani 1 1 d . . .
H38A H -0.7425 -1.1969 0.3276 0.047 Uiso 1 1 calc R . .
C39 C -0.8417(5) -1.2702(6) 0.1970(5) 0.0389(18) Uani 1 1 d . . .
H39A H -0.8131 -1.2432 0.1687 0.047 Uiso 1 1 calc R . .
C40 C -0.7912(5) -1.2539(6) 0.4369(5) 0.0382(18) Uani 1 1 d . . .
C41 C -1.1060(5) -1.4215(6) -0.0901(5) 0.0397(19) Uani 1 1 d . . .
C42 C -1.2061(5) -1.4670(6) -0.1434(5) 0.0407(19) Uani 1 1 d . . .
C43 C -1.2496(5) -1.5258(6) -0.1178(5) 0.0425(19) Uani 1 1 d . . .
H43A H -1.2153 -1.5359 -0.0655 0.051 Uiso 1 1 calc R . .
C44 C -1.3446(5) -1.5695(6) -0.1706(5) 0.0427(19) Uani 1 1 d . . .
H44A H -1.3740 -1.6122 -0.1560 0.051 Uiso 1 1 calc R . .
C45 C -1.3967(5) -1.5511(6) -0.2446(5) 0.0416(19) Uani 1 1 d . . .
C46 C -1.3516(5) -1.4932(6) -0.2682(5) 0.0423(19) Uani 1 1 d . . .
H46A H -1.3860 -1.4810 -0.3189 0.051 Uiso 1 1 calc R . .
C47 C -1.2574(5) -1.4526(6) -0.2194(5) 0.0420(19) Uani 1 1 d . . .
H47A H -1.2274 -1.4143 -0.2381 0.050 Uiso 1 1 calc R . .
C48 C -1.4992(5) -1.5967(6) -0.2968(5) 0.0418(19) Uani 1 1 d . . .
C49 C -0.5062(6) -1.3888(6) -0.4565(7) 0.058(2) Uani 1 1 d . . .
H49A H -0.4947 -1.4087 -0.4068 0.087 Uiso 1 1 calc R . .
H49B H -0.4526 -1.3866 -0.4712 0.087 Uiso 1 1 calc R . .
H49C H -0.5616 -1.4315 -0.5112 0.087 Uiso 1 1 calc R . .
C50 C -0.5416(6) -1.2596(6) -0.5212(6) 0.053(2) Uani 1 1 d . . .
H50A H -0.5530 -1.2000 -0.5114 0.079 Uiso 1 1 calc R . .
H50B H -0.5953 -1.3067 -0.5743 0.079 Uiso 1 1 calc R . .
H50C H -0.4863 -1.2612 -0.5330 0.079 Uiso 1 1 calc R . .
C51 C 0.2249(7) -0.9802(7) -0.4832(7) 0.063(3) Uani 1 1 d . . .
H51A H 0.1721 -0.9540 -0.4937 0.095 Uiso 1 1 calc R . .
H51B H 0.2522 -0.9728 -0.4192 0.095 Uiso 1 1 calc R . .
H51C H 0.2036 -1.0448 -0.5247 0.095 Uiso 1 1 calc R . .
C52 C 0.3904(7) -0.9867(6) -0.4805(7) 0.060(2) Uani 1 1 d . . .
H52A H 0.4444 -0.9643 -0.4890 0.090 Uiso 1 1 calc R . .
H52B H 0.3614 -1.0510 -0.5224 0.090 Uiso 1 1 calc R . .
H52C H 0.4101 -0.9794 -0.4168 0.090 Uiso 1 1 calc R . .
C53 C -0.9905(6) -1.2647(7) -0.4587(7) 0.063(3) Uani 1 1 d . . .
H53A H -0.9677 -1.3174 -0.4797 0.094 Uiso 1 1 calc R . .
H53B H -1.0570 -1.2793 -0.4977 0.094 Uiso 1 1 calc R . .
H53C H -0.9805 -1.2486 -0.3947 0.094 Uiso 1 1 calc R . .
C54 C -0.9863(6) -1.0918(7) -0.4276(7) 0.061(3) Uani 1 1 d . . .
H54A H -0.9589 -1.0346 -0.4269 0.092 Uiso 1 1 calc R . .
H54B H -0.9784 -1.0821 -0.3653 0.092 Uiso 1 1 calc R . .
H54C H -1.0526 -1.1133 -0.4694 0.092 Uiso 1 1 calc R . .
C55 C -0.7493(7) -0.9836(8) -0.1689(8) 0.075(3) Uani 1 1 d . . .
H55A H -0.8051 -0.9792 -0.2139 0.113 Uiso 1 1 calc R . .
H55B H -0.7402 -0.9452 -0.1065 0.113 Uiso 1 1 calc R . .
H55C H -0.7566 -1.0468 -0.1768 0.113 Uiso 1 1 calc R . .
C56 C -0.5666(7) -0.9648(7) -0.0991(7) 0.070(3) Uani 1 1 d . . .
H56A H -0.5055 -0.9465 -0.0978 0.104 Uiso 1 1 calc R . .
H56B H -0.5817 -1.0292 -0.1117 0.104 Uiso 1 1 calc R . .
H56C H -0.5654 -0.9287 -0.0394 0.104 Uiso 1 1 calc R . .
C57 C 0.2405(10) -0.5271(9) -0.5630(10) 0.120(6) Uani 1 1 d . . .
H57A H 0.2991 -0.5401 -0.5608 0.179 Uiso 1 1 calc R . .
H57B H 0.2379 -0.4705 -0.5704 0.179 Uiso 1 1 calc R . .
H57C H 0.1885 -0.5769 -0.6152 0.179 Uiso 1 1 calc R . .
C58 C 0.1253(9) -0.4986(8) -0.4985(10) 0.111(5) Uani 1 1 d . . .
H58A H 0.0996 -0.4868 -0.4529 0.167 Uiso 1 1 calc R . .
H58B H 0.0838 -0.5529 -0.5541 0.167 Uiso 1 1 calc R . .
H58C H 0.1310 -0.4465 -0.5140 0.167 Uiso 1 1 calc R . .
C59 C 0.399(3) -0.546(3) -0.101(3) 0.106(11) Uani 0.632(16) 1 d P A 1
H59A H 0.4581 -0.5522 -0.1050 0.158 Uiso 0.632(16) 1 calc PR A 1
H59B H 0.3597 -0.6065 -0.1205 0.158 Uiso 0.632(16) 1 calc PR A 1
H59C H 0.4121 -0.5080 -0.0376 0.158 Uiso 0.632(16) 1 calc PR A 1
C59A C 0.362(5) -0.538(6) -0.086(5) 0.106(18) Uani 0.368(16) 1 d P A 2
H59D H 0.3921 -0.5869 -0.0936 0.158 Uiso 0.368(16) 1 calc PR A 2
H59E H 0.3318 -0.5377 -0.0455 0.158 Uiso 0.368(16) 1 calc PR A 2
H59F H 0.4085 -0.4795 -0.0590 0.158 Uiso 0.368(16) 1 calc PR A 2
C60 C 0.238(2) -0.5015(19) -0.1523(18) 0.104(8) Uani 0.632(16) 1 d P A 1
H60A H 0.1969 -0.4736 -0.1861 0.156 Uiso 0.632(16) 1 calc PR A 1
H60B H 0.2563 -0.4686 -0.0862 0.156 Uiso 0.632(16) 1 calc PR A 1
H60C H 0.2056 -0.5649 -0.1729 0.156 Uiso 0.632(16) 1 calc PR A 1
C60A C 0.255(3) -0.446(3) -0.162(3) 0.104(15) Uani 0.368(16) 1 d P A 2
H60D H 0.1955 -0.4535 -0.2111 0.156 Uiso 0.368(16) 1 calc PR A 2
H60E H 0.3037 -0.4006 -0.1575 0.156 Uiso 0.368(16) 1 calc PR A 2
H60F H 0.2498 -0.4268 -0.1033 0.156 Uiso 0.368(16) 1 calc PR A 2
C61 C 0.4592(10) -0.2719(11) -0.1431(10) 0.121(6) Uani 1 1 d . . .
H61A H 0.4433 -0.2233 -0.1616 0.181 Uiso 1 1 calc R . .
H61B H 0.4523 -0.2627 -0.0864 0.181 Uiso 1 1 calc R . .
H61C H 0.4176 -0.3306 -0.1921 0.181 Uiso 1 1 calc R . .
C62 C 0.5848(11) -0.3559(10) -0.0926(10) 0.122(5) Uani 1 1 d . . .
H62A H 0.6469 -0.3643 -0.0806 0.183 Uiso 1 1 calc R . .
H62B H 0.5380 -0.4115 -0.1421 0.183 Uiso 1 1 calc R . .
H62C H 0.5751 -0.3421 -0.0366 0.183 Uiso 1 1 calc R . .
C63 C 0.4925(11) -0.2708(11) 0.1209(11) 0.105(5) Uani 1 1 d . . .
H63 H 0.5538 -0.2618 0.1639 0.126 Uiso 1 1 calc R . .
C64 C 0.4763(10) -0.1688(10) 0.2480(9) 0.115(5) Uani 1 1 d . . .
H64A H 0.5390 -0.1728 0.2797 0.172 Uiso 1 1 calc R . .
H64B H 0.4354 -0.1911 0.2714 0.172 Uiso 1 1 calc R . .
H64C H 0.4782 -0.1054 0.2591 0.172 Uiso 1 1 calc R . .
C65 C 0.3530(10) -0.2279(10) 0.0906(10) 0.113(5) Uani 1 1 d . . .
H65A H 0.3400 -0.2662 0.0269 0.169 Uiso 1 1 calc R . .
H65B H 0.3498 -0.1667 0.0967 0.169 Uiso 1 1 calc R . .
H65C H 0.3070 -0.2537 0.1070 0.169 Uiso 1 1 calc R . .
S1 S -0.52388(14) -1.27947(16) -0.42095(15) 0.0472(5) Uani 1 1 d . . .
S2 S 0.30911(17) -0.92402(16) -0.50485(15) 0.0502(5) Uani 1 1 d . . .
S3 S -0.93062(15) -1.17331(18) -0.46564(17) 0.0539(6) Uani 1 1 d . . .
S4 S -0.65112(18) -0.94680(17) -0.1861(2) 0.0679(7) Uani 1 1 d . . .
S5 S 0.2325(3) -0.5153(2) -0.4536(3) 0.1079(15) Uani 1 1 d . . .
S6 S 0.3427(6) -0.4965(6) -0.1741(4) 0.102(3) Uani 0.632(16) 1 d P A 1
S6A S 0.2835(10) -0.5534(10) -0.1875(7) 0.102(5) Uani 0.368(16) 1 d P A 2
S7 S 0.5752(4) -0.2703(3) -0.1238(3) 0.1355(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O15 2.390(5) . ?
Eu1 O13 2.414(5) . ?
Eu1 O16 2.429(6) . ?
Eu1 O11 2.451(5) 1_554 ?
Eu1 O2 2.490(5) . ?
Eu1 O8 2.495(5) . ?
Eu1 O7 2.503(5) . ?
Eu1 O1 2.504(5) . ?
Eu1 O12 2.642(5) 1_554 ?
Eu1 C25 2.856(7) . ?
Eu1 C1 2.860(7) . ?
Eu1 C40 2.904(7) 1_554 ?
Eu2 O17 2.389(6) . ?
Eu2 O14 2.405(6) . ?
Eu2 O18 2.411(7) . ?
Eu2 O9 2.438(5) 1_765 ?
Eu2 O5 2.473(5) 1_554 ?
Eu2 O4 2.490(5) . ?
Eu2 O3 2.501(5) . ?
Eu2 O6 2.531(5) 1_554 ?
Eu2 O10 2.580(5) 1_765 ?
Eu2 C24 2.841(8) 1_554 ?
Eu2 C16 2.849(8) . ?
Eu2 C48 2.858(8) 1_765 ?
O1 C1 1.266(9) . ?
O2 C1 1.267(9) . ?
O3 C16 1.246(9) . ?
O4 C16 1.256(9) . ?
O5 C24 1.265(8) . ?
O5 Eu2 2.473(5) 1_556 ?
O6 C24 1.257(9) . ?
O6 Eu2 2.531(5) 1_556 ?
O7 C25 1.254(9) . ?
O8 C25 1.266(9) . ?
O9 C48 1.245(10) . ?
O9 Eu2 2.438(5) 1_345 ?
O10 C48 1.251(10) . ?
O10 Eu2 2.580(5) 1_345 ?
O11 C40 1.260(9) . ?
O11 Eu1 2.451(5) 1_556 ?
O12 C40 1.233(9) . ?
O12 Eu1 2.642(5) 1_556 ?
O13 S1 1.527(5) . ?
O14 S2 1.498(6) . ?
O15 S3 1.488(5) . ?
O16 S4 1.519(7) . ?
O17 S5 1.495(7) . ?
O18 S6 1.453(10) . ?
O18 S6A 1.572(16) . ?
O19 S7 1.458(10) . ?
O20 C63 1.214(17) . ?
N1 C9 1.326(9) . ?
N1 C8 1.330(9) . ?
N2 C9 1.337(9) . ?
N2 C17 1.346(9) . ?
N3 C17 1.331(9) . ?
N3 C8 1.338(9) . ?
N4 C30 1.335(9) . ?
N4 C33 1.345(9) . ?
N5 C30 1.324(9) . ?
N5 C41 1.350(9) . ?
N6 C33 1.327(9) . ?
N6 C41 1.365(10) . ?
N7 C63 1.298(18) . ?
N7 C65 1.383(15) . ?
N7 C64 1.465(16) . ?
C1 C2 1.487(10) . ?
C2 C3 1.375(10) . ?
C2 C7 1.390(11) . ?
C3 C4 1.379(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(10) . ?
C5 C8 1.470(10) . ?
C6 C7 1.403(10) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C9 C10 1.488(10) . ?
C10 C15 1.368(10) . ?
C10 C11 1.393(11) . ?
C11 C12 1.374(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.365(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(11) . ?
C13 C16 1.503(10) . ?
C14 C15 1.386(10) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C17 C18 1.478(10) . ?
C18 C19 1.369(10) . ?
C18 C23 1.380(10) . ?
C19 C20 1.372(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.399(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(10) . ?
C21 C24 1.494(10) . ?
C22 C23 1.375(10) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 Eu2 2.841(8) 1_556 ?
C25 C26 1.485(10) . ?
C26 C27 1.376(11) . ?
C26 C32 1.398(10) . ?
C27 C28 1.394(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.353(10) . ?
C28 H28A 0.9500 . ?
C29 C31 1.391(11) . ?
C29 C30 1.493(10) . ?
C31 C32 1.379(10) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.491(10) . ?
C34 C39 1.393(10) . ?
C34 C35 1.399(10) . ?
C35 C36 1.378(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.393(10) . ?
C36 H36A 0.9500 . ?
C37 C38 1.389(10) . ?
C37 C40 1.505(10) . ?
C38 C39 1.387(10) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 Eu1 2.904(7) 1_556 ?
C41 C42 1.471(10) . ?
C42 C47 1.386(11) . ?
C42 C43 1.400(11) . ?
C43 C44 1.401(10) . ?
C43 H43A 0.9500 . ?
C44 C45 1.401(11) . ?
C44 H44A 0.9500 . ?
C45 C46 1.377(11) . ?
C45 C48 1.503(10) . ?
C46 C47 1.378(10) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 Eu2 2.858(8) 1_345 ?
C49 S1 1.770(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 S1 1.787(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 S2 1.764(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 S2 1.773(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 S3 1.744(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 S3 1.759(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 S4 1.780(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 S4 1.760(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 S5 1.869(17) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 S5 1.713(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 S6 1.77(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59A S6A 1.65(8) . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60 S6 1.85(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60A S6A 1.81(5) . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 S7 1.765(16) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 S7 1.666(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Eu1 O13 144.16(19) . . ?
O15 Eu1 O16 70.5(2) . . ?
O13 Eu1 O16 143.41(19) . . ?
O15 Eu1 O11 80.50(19) . 1_554 ?
O13 Eu1 O11 82.30(18) . 1_554 ?
O16 Eu1 O11 98.3(2) . 1_554 ?
O15 Eu1 O2 139.62(19) . . ?
O13 Eu1 O2 75.06(19) . . ?
O16 Eu1 O2 75.3(2) . . ?
O11 Eu1 O2 125.92(16) 1_554 . ?
O15 Eu1 O8 79.7(2) . . ?
O13 Eu1 O8 113.0(2) . . ?
O16 Eu1 O8 77.4(2) . . ?
O11 Eu1 O8 160.05(19) 1_554 . ?
O2 Eu1 O8 72.28(17) . . ?
O15 Eu1 O7 79.0(2) . . ?
O13 Eu1 O7 83.53(19) . . ?
O16 Eu1 O7 124.6(2) . . ?
O11 Eu1 O7 121.24(18) 1_554 . ?
O2 Eu1 O7 104.32(17) . . ?
O8 Eu1 O7 51.95(18) . . ?
O15 Eu1 O1 129.90(19) . . ?
O13 Eu1 O1 73.85(18) . . ?
O16 Eu1 O1 71.19(19) . . ?
O11 Eu1 O1 74.33(16) 1_554 . ?
O2 Eu1 O1 52.47(15) . . ?
O8 Eu1 O1 121.16(17) . . ?
O7 Eu1 O1 150.80(18) . . ?
O15 Eu1 O12 72.29(19) . 1_554 ?
O13 Eu1 O12 72.47(18) . 1_554 ?
O16 Eu1 O12 134.79(19) . 1_554 ?
O11 Eu1 O12 50.57(16) 1_554 1_554 ?
O2 Eu1 O12 147.50(18) . 1_554 ?
O8 Eu1 O12 119.82(17) . 1_554 ?
O7 Eu1 O12 70.77(17) . 1_554 ?
O1 Eu1 O12 117.73(16) . 1_554 ?
O15 Eu1 C25 75.1(2) . . ?
O13 Eu1 C25 101.2(2) . . ?
O16 Eu1 C25 100.1(2) . . ?
O11 Eu1 C25 142.33(19) 1_554 . ?
O2 Eu1 C25 90.60(19) . . ?
O8 Eu1 C25 26.3(2) . . ?
O7 Eu1 C25 26.0(2) . . ?
O1 Eu1 C25 143.00(18) . . ?
O12 Eu1 C25 94.27(19) 1_554 . ?
O15 Eu1 C1 140.8(2) . . ?
O13 Eu1 C1 73.2(2) . . ?
O16 Eu1 C1 70.7(2) . . ?
O11 Eu1 C1 100.26(19) 1_554 . ?
O2 Eu1 C1 26.25(19) . . ?
O8 Eu1 C1 96.61(19) . . ?
O7 Eu1 C1 128.9(2) . . ?
O1 Eu1 C1 26.23(18) . . ?
O12 Eu1 C1 137.3(2) 1_554 . ?
C25 Eu1 C1 116.8(2) . . ?
O15 Eu1 C40 75.2(2) . 1_554 ?
O13 Eu1 C40 75.8(2) . 1_554 ?
O16 Eu1 C40 118.3(2) . 1_554 ?
O11 Eu1 C40 25.45(19) 1_554 1_554 ?
O2 Eu1 C40 142.08(19) . 1_554 ?
O8 Eu1 C40 142.64(19) . 1_554 ?
O7 Eu1 C40 95.9(2) . 1_554 ?
O1 Eu1 C40 96.19(18) . 1_554 ?
O12 Eu1 C40 25.12(18) 1_554 1_554 ?
C25 Eu1 C40 118.5(2) . 1_554 ?
C1 Eu1 C40 120.3(2) . 1_554 ?
O17 Eu2 O14 144.1(2) . . ?
O17 Eu2 O18 72.9(3) . . ?
O14 Eu2 O18 142.6(3) . . ?
O17 Eu2 O9 134.0(2) . 1_765 ?
O14 Eu2 O9 73.9(2) . 1_765 ?
O18 Eu2 O9 78.8(3) . 1_765 ?
O17 Eu2 O5 72.3(2) . 1_554 ?
O14 Eu2 O5 73.60(18) . 1_554 ?
O18 Eu2 O5 136.7(3) . 1_554 ?
O9 Eu2 O5 144.5(2) 1_765 1_554 ?
O17 Eu2 O4 128.2(2) . . ?
O14 Eu2 O4 75.2(2) . . ?
O18 Eu2 O4 73.0(3) . . ?
O9 Eu2 O4 73.8(2) 1_765 . ?
O5 Eu2 O4 110.85(19) 1_554 . ?
O17 Eu2 O3 84.5(2) . . ?
O14 Eu2 O3 95.5(2) . . ?
O18 Eu2 O3 79.9(3) . . ?
O9 Eu2 O3 125.39(19) 1_765 . ?
O5 Eu2 O3 71.87(18) 1_554 . ?
O4 Eu2 O3 51.96(18) . . ?
O17 Eu2 O6 74.5(2) . 1_554 ?
O14 Eu2 O6 75.88(19) . 1_554 ?
O18 Eu2 O6 136.9(3) . 1_554 ?
O9 Eu2 O6 105.55(19) 1_765 1_554 ?
O5 Eu2 O6 52.33(16) 1_554 1_554 ?
O4 Eu2 O6 150.0(2) . 1_554 ?
O3 Eu2 O6 123.88(17) . 1_554 ?
O17 Eu2 O10 87.0(2) . 1_765 ?
O14 Eu2 O10 103.3(2) . 1_765 ?
O18 Eu2 O10 78.0(3) . 1_765 ?
O9 Eu2 O10 51.60(19) 1_765 1_765 ?
O5 Eu2 O10 124.56(17) 1_554 1_765 ?
O4 Eu2 O10 121.90(18) . 1_765 ?
O3 Eu2 O10 157.9(2) . 1_765 ?
O6 Eu2 O10 72.88(17) 1_554 1_765 ?
O17 Eu2 C24 68.4(2) . 1_554 ?
O14 Eu2 C24 76.0(2) . 1_554 ?
O18 Eu2 C24 141.3(3) . 1_554 ?
O9 Eu2 C24 128.9(2) 1_765 1_554 ?
O5 Eu2 C24 26.40(18) 1_554 1_554 ?
O4 Eu2 C24 134.8(2) . 1_554 ?
O3 Eu2 C24 97.6(2) . 1_554 ?
O6 Eu2 C24 26.26(18) 1_554 1_554 ?
O10 Eu2 C24 98.20(19) 1_765 1_554 ?
O17 Eu2 C16 106.0(2) . . ?
O14 Eu2 C16 86.3(2) . . ?
O18 Eu2 C16 73.5(3) . . ?
O9 Eu2 C16 99.5(2) 1_765 . ?
O5 Eu2 C16 92.3(2) 1_554 . ?
O4 Eu2 C16 26.1(2) . . ?
O3 Eu2 C16 25.9(2) . . ?
O6 Eu2 C16 143.5(2) 1_554 . ?
O10 Eu2 C16 143.1(2) 1_765 . ?
C24 Eu2 C16 118.7(2) 1_554 . ?
O17 Eu2 C48 111.1(2) . 1_765 ?
O14 Eu2 C48 88.3(2) . 1_765 ?
O18 Eu2 C48 77.2(3) . 1_765 ?
O9 Eu2 C48 25.6(2) 1_765 1_765 ?
O5 Eu2 C48 140.0(2) 1_554 1_765 ?
O4 Eu2 C48 97.9(2) . 1_765 ?
O3 Eu2 C48 146.7(2) . 1_765 ?
O6 Eu2 C48 89.17(19) 1_554 1_765 ?
O10 Eu2 C48 26.0(2) 1_765 1_765 ?
C24 Eu2 C48 115.3(2) 1_554 1_765 ?
C16 Eu2 C48 122.4(2) . 1_765 ?
C1 O1 Eu1 92.8(4) . . ?
C1 O2 Eu1 93.4(4) . . ?
C16 O3 Eu2 92.8(5) . . ?
C16 O4 Eu2 93.1(5) . . ?
C24 O5 Eu2 93.2(4) . 1_556 ?
C24 O6 Eu2 90.7(4) . 1_556 ?
C25 O7 Eu1 92.9(5) . . ?
C25 O8 Eu1 93.0(4) . . ?
C48 O9 Eu2 96.4(5) . 1_345 ?
C48 O10 Eu2 89.6(5) . 1_345 ?
C40 O11 Eu1 97.8(4) . 1_556 ?
C40 O12 Eu1 89.4(4) . 1_556 ?
S1 O13 Eu1 127.4(3) . . ?
S2 O14 Eu2 132.5(3) . . ?
S3 O15 Eu1 138.5(4) . . ?
S4 O16 Eu1 142.5(4) . . ?
S5 O17 Eu2 136.5(4) . . ?
S6 O18 S6A 44.3(5) . . ?
S6 O18 Eu2 158.4(6) . . ?
S6A O18 Eu2 132.3(7) . . ?
C9 N1 C8 116.4(6) . . ?
C9 N2 C17 116.1(6) . . ?
C17 N3 C8 116.4(6) . . ?
C30 N4 C33 114.6(6) . . ?
C30 N5 C41 115.5(6) . . ?
C33 N6 C41 114.4(6) . . ?
C63 N7 C65 123.2(12) . . ?
C63 N7 C64 117.5(11) . . ?
C65 N7 C64 119.2(12) . . ?
O1 C1 O2 121.3(7) . . ?
O1 C1 C2 119.0(6) . . ?
O2 C1 C2 119.7(7) . . ?
O1 C1 Eu1 61.0(4) . . ?
O2 C1 Eu1 60.3(4) . . ?
C2 C1 Eu1 179.6(7) . . ?
C3 C2 C7 119.3(7) . . ?
C3 C2 C1 120.9(7) . . ?
C7 C2 C1 119.9(7) . . ?
C2 C3 C4 121.2(7) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 C8 120.8(7) . . ?
C6 C5 C8 119.9(7) . . ?
C5 C6 C7 119.8(7) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C2 C7 C6 119.9(7) . . ?
C2 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
N1 C8 N3 123.8(7) . . ?
N1 C8 C5 118.2(7) . . ?
N3 C8 C5 118.0(6) . . ?
N1 C9 N2 124.0(6) . . ?
N1 C9 C10 119.0(7) . . ?
N2 C9 C10 117.1(6) . . ?
C15 C10 C11 119.1(7) . . ?
C15 C10 C9 120.8(7) . . ?
C11 C10 C9 120.2(7) . . ?
C12 C11 C10 119.9(7) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C11 121.0(7) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 119.4(7) . . ?
C12 C13 C16 121.2(7) . . ?
C14 C13 C16 119.3(7) . . ?
C15 C14 C13 119.6(7) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C10 C15 C14 120.8(7) . . ?
C10 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
O3 C16 O4 121.8(7) . . ?
O3 C16 C13 119.5(7) . . ?
O4 C16 C13 118.7(7) . . ?
O3 C16 Eu2 61.3(4) . . ?
O4 C16 Eu2 60.8(4) . . ?
C13 C16 Eu2 173.2(6) . . ?
N3 C17 N2 123.3(7) . . ?
N3 C17 C18 117.9(6) . . ?
N2 C17 C18 118.8(6) . . ?
C19 C18 C23 119.4(7) . . ?
C19 C18 C17 119.9(7) . . ?
C23 C18 C17 120.7(7) . . ?
C18 C19 C20 120.2(7) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 121.2(7) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C22 C21 C20 117.9(7) . . ?
C22 C21 C24 122.1(7) . . ?
C20 C21 C24 120.0(6) . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C18 120.9(7) . . ?
C22 C23 H23A 119.6 . . ?
C18 C23 H23A 119.6 . . ?
O6 C24 O5 122.1(7) . . ?
O6 C24 C21 119.9(6) . . ?
O5 C24 C21 117.9(6) . . ?
O6 C24 Eu2 63.0(4) . 1_556 ?
O5 C24 Eu2 60.4(4) . 1_556 ?
C21 C24 Eu2 166.5(6) . 1_556 ?
O7 C25 O8 120.6(7) . . ?
O7 C25 C26 121.2(7) . . ?
O8 C25 C26 118.1(7) . . ?
O7 C25 Eu1 61.1(4) . . ?
O8 C25 Eu1 60.7(4) . . ?
C26 C25 Eu1 168.1(6) . . ?
C27 C26 C32 119.0(7) . . ?
C27 C26 C25 120.9(7) . . ?
C32 C26 C25 120.0(7) . . ?
C26 C27 C28 120.3(7) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C31 119.4(7) . . ?
C28 C29 C30 121.1(7) . . ?
C31 C29 C30 119.5(7) . . ?
N5 C30 N4 125.6(7) . . ?
N5 C30 C29 117.7(6) . . ?
N4 C30 C29 116.8(6) . . ?
C32 C31 C29 120.6(7) . . ?
C32 C31 H31A 119.7 . . ?
C29 C31 H31A 119.7 . . ?
C31 C32 C26 119.8(7) . . ?
C31 C32 H32A 120.1 . . ?
C26 C32 H32A 120.1 . . ?
N6 C33 N4 126.0(7) . . ?
N6 C33 C34 117.4(6) . . ?
N4 C33 C34 116.6(6) . . ?
C39 C34 C35 119.5(7) . . ?
C39 C34 C33 119.4(6) . . ?
C35 C34 C33 121.1(7) . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 C37 121.4(7) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
C38 C37 C36 118.2(7) . . ?
C38 C37 C40 120.4(7) . . ?
C36 C37 C40 121.3(7) . . ?
C39 C38 C37 121.4(7) . . ?
C39 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
C38 C39 C34 119.6(7) . . ?
C38 C39 H39A 120.2 . . ?
C34 C39 H39A 120.2 . . ?
O12 C40 O11 122.2(7) . . ?
O12 C40 C37 120.2(7) . . ?
O11 C40 C37 117.7(6) . . ?
O12 C40 Eu1 65.4(4) . 1_556 ?
O11 C40 Eu1 56.7(4) . 1_556 ?
C37 C40 Eu1 174.3(5) . 1_556 ?
N5 C41 N6 123.9(7) . . ?
N5 C41 C42 116.7(6) . . ?
N6 C41 C42 119.3(6) . . ?
C47 C42 C43 119.7(7) . . ?
C47 C42 C41 120.3(7) . . ?
C43 C42 C41 119.9(7) . . ?
C42 C43 C44 118.9(7) . . ?
C42 C43 H43A 120.6 . . ?
C44 C43 H43A 120.6 . . ?
C43 C44 C45 120.9(7) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 118.6(7) . . ?
C46 C45 C48 122.4(7) . . ?
C44 C45 C48 119.0(7) . . ?
C45 C46 C47 121.2(7) . . ?
C45 C46 H46A 119.4 . . ?
C47 C46 H46A 119.4 . . ?
C46 C47 C42 120.5(7) . . ?
C46 C47 H47A 119.7 . . ?
C42 C47 H47A 119.7 . . ?
O9 C48 O10 122.4(7) . . ?
O9 C48 C45 118.3(7) . . ?
O10 C48 C45 119.2(7) . . ?
O9 C48 Eu2 57.9(4) . 1_345 ?
O10 C48 Eu2 64.5(4) . 1_345 ?
C45 C48 Eu2 176.0(6) . 1_345 ?
S1 C49 H49A 109.5 . . ?
S1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S2 C51 H51A 109.5 . . ?
S2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
S2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S2 C52 H52A 109.5 . . ?
S2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
S2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
S3 C53 H53A 109.5 . . ?
S3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S3 C54 H54A 109.5 . . ?
S3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
S3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
S4 C55 H55A 109.5 . . ?
S4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S4 C56 H56A 109.5 . . ?
S4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S5 C57 H57A 109.5 . . ?
S5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S5 C58 H58A 109.5 . . ?
S5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S6 C59 H59A 109.5 . . ?
S6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S6A C59A H59D 109.5 . . ?
S6A C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
S6A C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
S6A C60A H60D 109.5 . . ?
S6A C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
S6A C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
S7 C61 H61A 109.5 . . ?
S7 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
S7 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
S7 C62 H62A 109.5 . . ?
S7 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
S7 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O20 C63 N7 122.7(15) . . ?
O20 C63 H63 118.7 . . ?
N7 C63 H63 118.7 . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O13 S1 C49 105.4(4) . . ?
O13 S1 C50 105.4(4) . . ?
C49 S1 C50 100.3(4) . . ?
O14 S2 C51 105.7(4) . . ?
O14 S2 C52 104.3(4) . . ?
C51 S2 C52 97.3(5) . . ?
O15 S3 C53 107.7(4) . . ?
O15 S3 C54 104.9(4) . . ?
C53 S3 C54 99.6(5) . . ?
O16 S4 C56 106.4(4) . . ?
O16 S4 C55 107.8(4) . . ?
C56 S4 C55 98.1(6) . . ?
O17 S5 C58 107.3(5) . . ?
O17 S5 C57 104.0(5) . . ?
C58 S5 C57 87.7(7) . . ?
O18 S6 C59 106.5(15) . . ?
O18 S6 C60 105.8(10) . . ?
C59 S6 C60 96.7(14) . . ?
O18 S6A C59A 120(2) . . ?
O18 S6A C60A 103.2(18) . . ?
C59A S6A C60A 102(3) . . ?
O19 S7 C62 106.2(8) . . ?
O19 S7 C61 105.7(7) . . ?
C62 S7 C61 100.0(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O15 Eu1 O1 C1 126.2(5) . . . . ?
O13 Eu1 O1 C1 -84.7(5) . . . . ?
O16 Eu1 O1 C1 84.2(5) . . . . ?
O11 Eu1 O1 C1 -171.1(5) 1_554 . . . ?
O2 Eu1 O1 C1 -1.4(5) . . . . ?
O8 Eu1 O1 C1 22.7(5) . . . . ?
O7 Eu1 O1 C1 -44.1(6) . . . . ?
O12 Eu1 O1 C1 -144.3(5) 1_554 . . . ?
C25 Eu1 O1 C1 2.6(7) . . . . ?
C40 Eu1 O1 C1 -157.9(5) 1_554 . . . ?
O15 Eu1 O2 C1 -108.8(5) . . . . ?
O13 Eu1 O2 C1 82.3(5) . . . . ?
O16 Eu1 O2 C1 -75.9(5) . . . . ?
O11 Eu1 O2 C1 13.7(5) 1_554 . . . ?
O8 Eu1 O2 C1 -157.1(5) . . . . ?
O7 Eu1 O2 C1 161.4(5) . . . . ?
O1 Eu1 O2 C1 1.4(5) . . . . ?
O12 Eu1 O2 C1 84.9(6) 1_554 . . . ?
C25 Eu1 O2 C1 -176.2(5) . . . . ?
C40 Eu1 O2 C1 41.5(6) 1_554 . . . ?
O17 Eu2 O3 C16 -146.4(6) . . . . ?
O14 Eu2 O3 C16 69.7(6) . . . . ?
O18 Eu2 O3 C16 -72.8(6) . . . . ?
O9 Eu2 O3 C16 -4.4(7) 1_765 . . . ?
O5 Eu2 O3 C16 140.4(6) 1_554 . . . ?
O4 Eu2 O3 C16 3.4(5) . . . . ?
O6 Eu2 O3 C16 146.4(5) 1_554 . . . ?
O10 Eu2 O3 C16 -78.4(8) 1_765 . . . ?
C24 Eu2 O3 C16 146.3(6) 1_554 . . . ?
C48 Eu2 O3 C16 -25.6(8) 1_765 . . . ?
O17 Eu2 O4 C16 36.3(6) . . . . ?
O14 Eu2 O4 C16 -112.8(6) . . . . ?
O18 Eu2 O4 C16 87.1(6) . . . . ?
O9 Eu2 O4 C16 170.0(6) 1_765 . . . ?
O5 Eu2 O4 C16 -47.2(6) 1_554 . . . ?
O3 Eu2 O4 C16 -3.4(5) . . . . ?
O6 Eu2 O4 C16 -96.8(6) 1_554 . . . ?
O10 Eu2 O4 C16 150.6(5) 1_765 . . . ?
C24 Eu2 O4 C16 -60.7(6) 1_554 . . . ?
C48 Eu2 O4 C16 161.1(6) 1_765 . . . ?
O15 Eu1 O7 C25 -78.6(5) . . . . ?
O13 Eu1 O7 C25 132.8(5) . . . . ?
O16 Eu1 O7 C25 -21.8(6) . . . . ?
O11 Eu1 O7 C25 -150.3(5) 1_554 . . . ?
O2 Eu1 O7 C25 60.1(5) . . . . ?
O8 Eu1 O7 C25 6.9(5) . . . . ?
O1 Eu1 O7 C25 93.8(6) . . . . ?
O12 Eu1 O7 C25 -153.5(5) 1_554 . . . ?
C1 Eu1 O7 C25 70.5(5) . . . . ?
C40 Eu1 O7 C25 -152.3(5) 1_554 . . . ?
O15 Eu1 O8 C25 77.2(5) . . . . ?
O13 Eu1 O8 C25 -67.7(5) . . . . ?
O16 Eu1 O8 C25 149.4(5) . . . . ?
O11 Eu1 O8 C25 70.1(8) 1_554 . . . ?
O2 Eu1 O8 C25 -132.2(5) . . . . ?
O7 Eu1 O8 C25 -6.8(5) . . . . ?
O1 Eu1 O8 C25 -152.1(5) . . . . ?
O12 Eu1 O8 C25 14.6(6) 1_554 . . . ?
C1 Eu1 O8 C25 -142.2(5) . . . . ?
C40 Eu1 O8 C25 28.9(7) 1_554 . . . ?
O15 Eu1 O13 S1 142.6(4) . . . . ?
O16 Eu1 O13 S1 -12.8(6) . . . . ?
O11 Eu1 O13 S1 80.7(4) 1_554 . . . ?
O2 Eu1 O13 S1 -49.7(4) . . . . ?
O8 Eu1 O13 S1 -112.7(4) . . . . ?
O7 Eu1 O13 S1 -156.5(4) . . . . ?
O1 Eu1 O13 S1 4.9(4) . . . . ?
O12 Eu1 O13 S1 131.7(4) 1_554 . . . ?
C25 Eu1 O13 S1 -137.3(4) . . . . ?
C1 Eu1 O13 S1 -22.5(4) . . . . ?
C40 Eu1 O13 S1 105.8(4) 1_554 . . . ?
O17 Eu2 O14 S2 -23.9(7) . . . . ?
O18 Eu2 O14 S2 145.1(5) . . . . ?
O9 Eu2 O14 S2 -170.3(5) 1_765 . . . ?
O5 Eu2 O14 S2 -4.8(5) 1_554 . . . ?
O4 Eu2 O14 S2 112.7(5) . . . . ?
O3 Eu2 O14 S2 64.4(5) . . . . ?
O6 Eu2 O14 S2 -59.1(5) 1_554 . . . ?
O10 Eu2 O14 S2 -127.4(5) 1_765 . . . ?
C24 Eu2 O14 S2 -32.0(5) 1_554 . . . ?
C16 Eu2 O14 S2 88.7(5) . . . . ?
C48 Eu2 O14 S2 -148.7(5) 1_765 . . . ?
O13 Eu1 O15 S3 -14.3(8) . . . . ?
O16 Eu1 O15 S3 150.4(6) . . . . ?
O11 Eu1 O15 S3 48.1(5) 1_554 . . . ?
O2 Eu1 O15 S3 -175.7(4) . . . . ?
O8 Eu1 O15 S3 -129.5(6) . . . . ?
O7 Eu1 O15 S3 -76.5(6) . . . . ?
O1 Eu1 O15 S3 108.3(5) . . . . ?
O12 Eu1 O15 S3 -3.4(5) 1_554 . . . ?
C25 Eu1 O15 S3 -102.9(6) . . . . ?
C1 Eu1 O15 S3 142.7(5) . . . . ?
C40 Eu1 O15 S3 22.6(5) 1_554 . . . ?
O15 Eu1 O16 S4 86.5(6) . . . . ?
O13 Eu1 O16 S4 -108.5(6) . . . . ?
O11 Eu1 O16 S4 163.3(6) 1_554 . . . ?
O2 Eu1 O16 S4 -71.6(6) . . . . ?
O8 Eu1 O16 S4 3.1(6) . . . . ?
O7 Eu1 O16 S4 25.9(7) . . . . ?
O1 Eu1 O16 S4 -126.4(6) . . . . ?
O12 Eu1 O16 S4 122.8(6) 1_554 . . . ?
C25 Eu1 O16 S4 16.4(6) . . . . ?
C1 Eu1 O16 S4 -98.6(6) . . . . ?
C40 Eu1 O16 S4 146.7(5) 1_554 . . . ?
O14 Eu2 O17 S5 -130.2(6) . . . . ?
O18 Eu2 O17 S5 56.8(7) . . . . ?
O9 Eu2 O17 S5 2.2(8) 1_765 . . . ?
O5 Eu2 O17 S5 -149.4(7) 1_554 . . . ?
O4 Eu2 O17 S5 107.7(6) . . . . ?
O3 Eu2 O17 S5 138.0(7) . . . . ?
O6 Eu2 O17 S5 -94.6(7) 1_554 . . . ?
O10 Eu2 O17 S5 -21.6(7) 1_765 . . . ?
C24 Eu2 O17 S5 -121.6(7) 1_554 . . . ?
C16 Eu2 O17 S5 123.4(6) . . . . ?
C48 Eu2 O17 S5 -11.7(7) 1_765 . . . ?
O17 Eu2 O18 S6 -167.8(19) . . . . ?
O14 Eu2 O18 S6 19(2) . . . . ?
O9 Eu2 O18 S6 -24.5(19) 1_765 . . . ?
O5 Eu2 O18 S6 154.4(17) 1_554 . . . ?
O4 Eu2 O18 S6 51.8(19) . . . . ?
O3 Eu2 O18 S6 104.9(19) . . . . ?
O6 Eu2 O18 S6 -125.3(18) 1_554 . . . ?
O10 Eu2 O18 S6 -77.2(19) 1_765 . . . ?
C24 Eu2 O18 S6 -165.4(17) 1_554 . . . ?
C16 Eu2 O18 S6 79.1(19) . . . . ?
C48 Eu2 O18 S6 -50.7(19) 1_765 . . . ?
O17 Eu2 O18 S6A 121.7(10) . . . . ?
O14 Eu2 O18 S6A -51.6(11) . . . . ?
O9 Eu2 O18 S6A -95.0(10) 1_765 . . . ?
O5 Eu2 O18 S6A 83.9(10) 1_554 . . . ?
O4 Eu2 O18 S6A -18.7(9) . . . . ?
O3 Eu2 O18 S6A 34.4(9) . . . . ?
O6 Eu2 O18 S6A 164.1(8) 1_554 . . . ?
O10 Eu2 O18 S6A -147.8(10) 1_765 . . . ?
C24 Eu2 O18 S6A 124.0(9) 1_554 . . . ?
C16 Eu2 O18 S6A 8.6(9) . . . . ?
C48 Eu2 O18 S6A -121.2(10) 1_765 . . . ?
Eu1 O1 C1 O2 2.6(8) . . . . ?
Eu1 O1 C1 C2 -179.6(7) . . . . ?
Eu1 O2 C1 O1 -2.6(8) . . . . ?
Eu1 O2 C1 C2 179.6(7) . . . . ?
O15 Eu1 C1 O1 -78.8(6) . . . . ?
O13 Eu1 C1 O1 87.4(5) . . . . ?
O16 Eu1 C1 O1 -86.5(5) . . . . ?
O11 Eu1 C1 O1 8.7(5) 1_554 . . . ?
O2 Eu1 C1 O1 177.5(8) . . . . ?
O8 Eu1 C1 O1 -160.6(5) . . . . ?
O7 Eu1 C1 O1 154.1(4) . . . . ?
O12 Eu1 C1 O1 49.6(6) 1_554 . . . ?
C25 Eu1 C1 O1 -178.3(4) . . . . ?
C40 Eu1 C1 O1 25.6(6) 1_554 . . . ?
O15 Eu1 C1 O2 103.7(5) . . . . ?
O13 Eu1 C1 O2 -90.1(5) . . . . ?
O16 Eu1 C1 O2 96.0(5) . . . . ?
O11 Eu1 C1 O2 -168.8(4) 1_554 . . . ?
O8 Eu1 C1 O2 21.9(5) . . . . ?
O7 Eu1 C1 O2 -23.3(6) . . . . ?
O1 Eu1 C1 O2 -177.5(8) . . . . ?
O12 Eu1 C1 O2 -127.9(4) 1_554 . . . ?
C25 Eu1 C1 O2 4.2(6) . . . . ?
C40 Eu1 C1 O2 -151.9(4) 1_554 . . . ?
O15 Eu1 C1 C2 11(100) . . . . ?
O13 Eu1 C1 C2 177(100) . . . . ?
O16 Eu1 C1 C2 3(100) . . . . ?
O11 Eu1 C1 C2 99(100) 1_554 . . . ?
O2 Eu1 C1 C2 -93(100) . . . . ?
O8 Eu1 C1 C2 -71(100) . . . . ?
O7 Eu1 C1 C2 -116(100) . . . . ?
O1 Eu1 C1 C2 90(100) . . . . ?
O12 Eu1 C1 C2 140(100) 1_554 . . . ?
C25 Eu1 C1 C2 -88(100) . . . . ?
C40 Eu1 C1 C2 116(100) 1_554 . . . ?
O1 C1 C2 C3 -6.5(13) . . . . ?
O2 C1 C2 C3 171.4(8) . . . . ?
Eu1 C1 C2 C3 -96(100) . . . . ?
O1 C1 C2 C7 173.1(8) . . . . ?
O2 C1 C2 C7 -9.0(12) . . . . ?
Eu1 C1 C2 C7 83(100) . . . . ?
C7 C2 C3 C4 1.2(13) . . . . ?
C1 C2 C3 C4 -179.2(8) . . . . ?
C2 C3 C4 C5 -1.8(13) . . . . ?
C3 C4 C5 C6 2.4(13) . . . . ?
C3 C4 C5 C8 -178.6(8) . . . . ?
C4 C5 C6 C7 -2.4(13) . . . . ?
C8 C5 C6 C7 178.6(8) . . . . ?
C3 C2 C7 C6 -1.2(13) . . . . ?
C1 C2 C7 C6 179.2(8) . . . . ?
C5 C6 C7 C2 1.8(13) . . . . ?
C9 N1 C8 N3 -0.5(12) . . . . ?
C9 N1 C8 C5 179.7(8) . . . . ?
C17 N3 C8 N1 1.2(12) . . . . ?
C17 N3 C8 C5 -179.0(8) . . . . ?
C4 C5 C8 N1 -2.7(13) . . . . ?
C6 C5 C8 N1 176.3(8) . . . . ?
C4 C5 C8 N3 177.5(8) . . . . ?
C6 C5 C8 N3 -3.5(12) . . . . ?
C8 N1 C9 N2 -1.3(12) . . . . ?
C8 N1 C9 C10 179.3(8) . . . . ?
C17 N2 C9 N1 2.1(12) . . . . ?
C17 N2 C9 C10 -178.4(7) . . . . ?
N1 C9 C10 C15 -174.6(8) . . . . ?
N2 C9 C10 C15 5.9(13) . . . . ?
N1 C9 C10 C11 5.1(13) . . . . ?
N2 C9 C10 C11 -174.4(8) . . . . ?
C15 C10 C11 C12 1.3(14) . . . . ?
C9 C10 C11 C12 -178.4(8) . . . . ?
C10 C11 C12 C13 0.1(14) . . . . ?
C11 C12 C13 C14 -0.5(14) . . . . ?
C11 C12 C13 C16 178.9(8) . . . . ?
C12 C13 C14 C15 -0.6(14) . . . . ?
C16 C13 C14 C15 180.0(8) . . . . ?
C11 C10 C15 C14 -2.4(14) . . . . ?
C9 C10 C15 C14 177.3(8) . . . . ?
C13 C14 C15 C10 2.1(14) . . . . ?
Eu2 O3 C16 O4 -6.2(10) . . . . ?
Eu2 O3 C16 C13 172.3(7) . . . . ?
Eu2 O4 C16 O3 6.3(10) . . . . ?
Eu2 O4 C16 C13 -172.2(7) . . . . ?
C12 C13 C16 O3 13.2(14) . . . . ?
C14 C13 C16 O3 -167.4(9) . . . . ?
C12 C13 C16 O4 -168.3(9) . . . . ?
C14 C13 C16 O4 11.1(13) . . . . ?
C12 C13 C16 Eu2 108(5) . . . . ?
C14 C13 C16 Eu2 -73(5) . . . . ?
O17 Eu2 C16 O3 35.0(6) . . . . ?
O14 Eu2 C16 O3 -110.7(6) . . . . ?
O18 Eu2 C16 O3 101.1(6) . . . . ?
O9 Eu2 C16 O3 176.3(5) 1_765 . . . ?
O5 Eu2 C16 O3 -37.3(6) 1_554 . . . ?
O4 Eu2 C16 O3 -173.9(9) . . . . ?
O6 Eu2 C16 O3 -50.5(7) 1_554 . . . ?
O10 Eu2 C16 O3 142.0(5) 1_765 . . . ?
C24 Eu2 C16 O3 -38.8(6) 1_554 . . . ?
C48 Eu2 C16 O3 163.7(5) 1_765 . . . ?
O17 Eu2 C16 O4 -151.1(5) . . . . ?
O14 Eu2 C16 O4 63.2(5) . . . . ?
O18 Eu2 C16 O4 -84.9(6) . . . . ?
O9 Eu2 C16 O4 -9.7(6) 1_765 . . . ?
O5 Eu2 C16 O4 136.6(5) 1_554 . . . ?
O3 Eu2 C16 O4 173.9(9) . . . . ?
O6 Eu2 C16 O4 123.4(5) 1_554 . . . ?
O10 Eu2 C16 O4 -44.1(7) 1_765 . . . ?
C24 Eu2 C16 O4 135.1(5) 1_554 . . . ?
C48 Eu2 C16 O4 -22.4(6) 1_765 . . . ?
O17 Eu2 C16 C13 -64(5) . . . . ?
O14 Eu2 C16 C13 151(5) . . . . ?
O18 Eu2 C16 C13 3(5) . . . . ?
O9 Eu2 C16 C13 78(5) 1_765 . . . ?
O5 Eu2 C16 C13 -136(5) 1_554 . . . ?
O4 Eu2 C16 C13 88(5) . . . . ?
O3 Eu2 C16 C13 -99(5) . . . . ?
O6 Eu2 C16 C13 -149(5) 1_554 . . . ?
O10 Eu2 C16 C13 43(5) 1_765 . . . ?
C24 Eu2 C16 C13 -137(5) 1_554 . . . ?
C48 Eu2 C16 C13 65(5) 1_765 . . . ?
C8 N3 C17 N2 -0.3(12) . . . . ?
C8 N3 C17 C18 176.9(8) . . . . ?
C9 N2 C17 N3 -1.2(12) . . . . ?
C9 N2 C17 C18 -178.4(8) . . . . ?
N3 C17 C18 C19 1.1(13) . . . . ?
N2 C17 C18 C19 178.5(8) . . . . ?
N3 C17 C18 C23 179.3(8) . . . . ?
N2 C17 C18 C23 -3.3(13) . . . . ?
C23 C18 C19 C20 3.9(13) . . . . ?
C17 C18 C19 C20 -177.9(8) . . . . ?
C18 C19 C20 C21 -1.9(13) . . . . ?
C19 C20 C21 C22 -0.6(13) . . . . ?
C19 C20 C21 C24 177.5(8) . . . . ?
C20 C21 C22 C23 0.9(13) . . . . ?
C24 C21 C22 C23 -177.1(8) . . . . ?
C21 C22 C23 C18 1.1(13) . . . . ?
C19 C18 C23 C22 -3.5(13) . . . . ?
C17 C18 C23 C22 178.3(8) . . . . ?
Eu2 O6 C24 O5 -12.8(8) 1_556 . . . ?
Eu2 O6 C24 C21 164.9(7) 1_556 . . . ?
Eu2 O5 C24 O6 13.1(9) 1_556 . . . ?
Eu2 O5 C24 C21 -164.7(7) 1_556 . . . ?
C22 C21 C24 O6 5.0(13) . . . . ?
C20 C21 C24 O6 -172.9(8) . . . . ?
C22 C21 C24 O5 -177.2(8) . . . . ?
C20 C21 C24 O5 4.9(12) . . . . ?
C22 C21 C24 Eu2 104(2) . . . 1_556 ?
C20 C21 C24 Eu2 -74(2) . . . 1_556 ?
Eu1 O7 C25 O8 -12.5(8) . . . . ?
Eu1 O7 C25 C26 166.5(7) . . . . ?
Eu1 O8 C25 O7 12.5(8) . . . . ?
Eu1 O8 C25 C26 -166.5(7) . . . . ?
O15 Eu1 C25 O7 95.4(5) . . . . ?
O13 Eu1 C25 O7 -48.0(5) . . . . ?
O16 Eu1 C25 O7 161.9(5) . . . . ?
O11 Eu1 C25 O7 44.0(7) 1_554 . . . ?
O2 Eu1 C25 O7 -122.9(5) . . . . ?
O8 Eu1 C25 O7 -167.7(8) . . . . ?
O1 Eu1 C25 O7 -126.0(5) . . . . ?
O12 Eu1 C25 O7 25.0(5) 1_554 . . . ?
C1 Eu1 C25 O7 -124.7(5) . . . . ?
C40 Eu1 C25 O7 31.8(6) 1_554 . . . ?
O15 Eu1 C25 O8 -96.9(5) . . . . ?
O13 Eu1 C25 O8 119.7(5) . . . . ?
O16 Eu1 C25 O8 -30.3(5) . . . . ?
O11 Eu1 C25 O8 -148.3(4) 1_554 . . . ?
O2 Eu1 C25 O8 44.9(5) . . . . ?
O7 Eu1 C25 O8 167.7(8) . . . . ?
O1 Eu1 C25 O8 41.7(7) . . . . ?
O12 Eu1 C25 O8 -167.3(5) 1_554 . . . ?
C1 Eu1 C25 O8 43.0(6) . . . . ?
C40 Eu1 C25 O8 -160.5(5) 1_554 . . . ?
O15 Eu1 C25 C26 -9(3) . . . . ?
O13 Eu1 C25 C26 -152(3) . . . . ?
O16 Eu1 C25 C26 57(3) . . . . ?
O11 Eu1 C25 C26 -61(3) 1_554 . . . ?
O2 Eu1 C25 C26 133(3) . . . . ?
O8 Eu1 C25 C26 88(3) . . . . ?
O7 Eu1 C25 C26 -104(3) . . . . ?
O1 Eu1 C25 C26 130(3) . . . . ?
O12 Eu1 C25 C26 -79(3) 1_554 . . . ?
C1 Eu1 C25 C26 131(3) . . . . ?
C40 Eu1 C25 C26 -73(3) 1_554 . . . ?
O7 C25 C26 C27 168.4(8) . . . . ?
O8 C25 C26 C27 -12.6(12) . . . . ?
Eu1 C25 C26 C27 -94(3) . . . . ?
O7 C25 C26 C32 -13.7(13) . . . . ?
O8 C25 C26 C32 165.3(8) . . . . ?
Eu1 C25 C26 C32 84(3) . . . . ?
C32 C26 C27 C28 2.7(13) . . . . ?
C25 C26 C27 C28 -179.4(8) . . . . ?
C26 C27 C28 C29 -2.3(13) . . . . ?
C27 C28 C29 C31 -0.3(13) . . . . ?
C27 C28 C29 C30 178.9(8) . . . . ?
C41 N5 C30 N4 -2.8(13) . . . . ?
C41 N5 C30 C29 176.3(8) . . . . ?
C33 N4 C30 N5 3.0(13) . . . . ?
C33 N4 C30 C29 -176.1(7) . . . . ?
C28 C29 C30 N5 155.2(8) . . . . ?
C31 C29 C30 N5 -25.7(12) . . . . ?
C28 C29 C30 N4 -25.6(12) . . . . ?
C31 C29 C30 N4 153.5(8) . . . . ?
C28 C29 C31 C32 2.5(13) . . . . ?
C30 C29 C31 C32 -176.7(8) . . . . ?
C29 C31 C32 C26 -2.1(13) . . . . ?
C27 C26 C32 C31 -0.4(13) . . . . ?
C25 C26 C32 C31 -178.4(8) . . . . ?
C41 N6 C33 N4 -2.2(13) . . . . ?
C41 N6 C33 C34 176.4(8) . . . . ?
C30 N4 C33 N6 -0.3(13) . . . . ?
C30 N4 C33 C34 -178.9(7) . . . . ?
N6 C33 C34 C39 -166.2(8) . . . . ?
N4 C33 C34 C39 12.5(12) . . . . ?
N6 C33 C34 C35 13.2(13) . . . . ?
N4 C33 C34 C35 -168.1(8) . . . . ?
C39 C34 C35 C36 2.1(13) . . . . ?
C33 C34 C35 C36 -177.4(8) . . . . ?
C34 C35 C36 C37 0.1(13) . . . . ?
C35 C36 C37 C38 -0.5(13) . . . . ?
C35 C36 C37 C40 175.8(8) . . . . ?
C36 C37 C38 C39 -1.2(13) . . . . ?
C40 C37 C38 C39 -177.5(8) . . . . ?
C37 C38 C39 C34 3.3(13) . . . . ?
C35 C34 C39 C38 -3.7(13) . . . . ?
C33 C34 C39 C38 175.7(8) . . . . ?
Eu1 O12 C40 O11 -1.2(8) 1_556 . . . ?
Eu1 O12 C40 C37 179.1(7) 1_556 . . . ?
Eu1 O11 C40 O12 1.3(9) 1_556 . . . ?
Eu1 O11 C40 C37 -179.0(6) 1_556 . . . ?
C38 C37 C40 O12 -167.4(8) . . . . ?
C36 C37 C40 O12 16.4(13) . . . . ?
C38 C37 C40 O11 13.0(12) . . . . ?
C36 C37 C40 O11 -163.2(8) . . . . ?
C38 C37 C40 Eu1 5(7) . . . 1_556 ?
C36 C37 C40 Eu1 -172(6) . . . 1_556 ?
C30 N5 C41 N6 -0.1(13) . . . . ?
C30 N5 C41 C42 177.0(8) . . . . ?
C33 N6 C41 N5 2.4(13) . . . . ?
C33 N6 C41 C42 -174.6(8) . . . . ?
N5 C41 C42 C47 -22.1(13) . . . . ?
N6 C41 C42 C47 155.2(8) . . . . ?
N5 C41 C42 C43 157.4(8) . . . . ?
N6 C41 C42 C43 -25.4(13) . . . . ?
C47 C42 C43 C44 0.6(13) . . . . ?
C41 C42 C43 C44 -178.9(8) . . . . ?
C42 C43 C44 C45 -3.7(13) . . . . ?
C43 C44 C45 C46 3.9(13) . . . . ?
C43 C44 C45 C48 -177.4(8) . . . . ?
C44 C45 C46 C47 -1.1(13) . . . . ?
C48 C45 C46 C47 -179.7(8) . . . . ?
C45 C46 C47 C42 -2.0(14) . . . . ?
C43 C42 C47 C46 2.2(13) . . . . ?
C41 C42 C47 C46 -178.3(8) . . . . ?
Eu2 O9 C48 O10 0.5(10) 1_345 . . . ?
Eu2 O9 C48 C45 -178.3(7) 1_345 . . . ?
Eu2 O10 C48 O9 -0.5(9) 1_345 . . . ?
Eu2 O10 C48 C45 178.3(7) 1_345 . . . ?
C46 C45 C48 O9 172.1(8) . . . . ?
C44 C45 C48 O9 -6.5(13) . . . . ?
C46 C45 C48 O10 -6.8(13) . . . . ?
C44 C45 C48 O10 174.6(8) . . . . ?
C46 C45 C48 Eu2 151(8) . . . 1_345 ?
C44 C45 C48 Eu2 -28(9) . . . 1_345 ?
C65 N7 C63 O20 -4(3) . . . . ?
C64 N7 C63 O20 172.2(16) . . . . ?
Eu1 O13 S1 C49 173.6(4) . . . . ?
Eu1 O13 S1 C50 -80.8(5) . . . . ?
Eu2 O14 S2 C51 -81.8(6) . . . . ?
Eu2 O14 S2 C52 176.2(5) . . . . ?
Eu1 O15 S3 C53 82.2(7) . . . . ?
Eu1 O15 S3 C54 -172.3(6) . . . . ?
Eu1 O16 S4 C56 54.1(7) . . . . ?
Eu1 O16 S4 C55 -50.3(8) . . . . ?
Eu2 O17 S5 C58 -163.1(7) . . . . ?
Eu2 O17 S5 C57 104.9(7) . . . . ?
S6A O18 S6 C59 70.7(15) . . . . ?
Eu2 O18 S6 C59 -21(2) . . . . ?
S6A O18 S6 C60 -31.4(12) . . . . ?
Eu2 O18 S6 C60 -123.0(19) . . . . ?
S6 O18 S6A C59A -55(4) . . . . ?
Eu2 O18 S6A C59A 95(4) . . . . ?
S6 O18 S6A C60A 57.0(17) . . . . ?
Eu2 O18 S6A C60A -152.9(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.825
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.146
####################################################################### 
# 
# 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_nd
_database_code_depnum_ccdc_archive 'CCDC 1470935'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H58 N6 Nd2 O18 S5'
_chemical_formula_weight         1587.89

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'
Nd Nd -0.1943 3.0179 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0917(6)
_cell_length_b                   16.3567(6)
_cell_length_c                   17.1769(6)
_cell_angle_alpha                110.7240(10)
_cell_angle_beta                 110.8480(10)
_cell_angle_gamma                96.3870(10)
_cell_volume                     3803.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1878
_cell_measurement_theta_min      1.89
_cell_measurement_theta_max      25.31

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_T_max  0.7367
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33230
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.47
_reflns_number_total             17147
_reflns_number_gt                14324
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1028P)²+6.3777P] 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_number_reflns         17147
_refine_ls_number_parameters     822
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4981(3) 0.0958(4) 1.2941(4) 0.0381(11) Uani 1 1 d . . .
C2 C 0.3947(3) 0.0507(4) 1.2412(4) 0.0379(11) Uani 1 1 d . . .
C3 C 0.3507(4) -0.0045(4) 1.2680(4) 0.0450(14) Uani 1 1 d . . .
H3 H 0.3840 -0.0140 1.3193 0.054 Uiso 1 1 calc R . .
C4 C 0.3443(4) 0.0658(5) 1.1667(5) 0.0563(18) Uani 1 1 d . . .
H4 H 0.3736 0.1048 1.1503 0.068 Uiso 1 1 calc R . .
C5 C 0.2562(4) -0.0459(5) 1.2178(4) 0.0465(14) Uani 1 1 d . . .
H5 H 0.2268 -0.0829 1.2361 0.056 Uiso 1 1 calc R . .
C6 C 0.2500(4) 0.0236(5) 1.1153(5) 0.0583(19) Uani 1 1 d . . .
H6 H 0.2169 0.0330 1.0640 0.070 Uiso 1 1 calc R . .
C7 C 0.2057(3) -0.0330(4) 1.1419(3) 0.0364(11) Uani 1 1 d . . .
C8 C 0.1057(3) -0.0797(4) 1.0882(3) 0.0333(10) Uani 1 1 d . . .
C9 C -0.0259(3) -0.1505(4) 1.0824(3) 0.0325(10) Uani 1 1 d . . .
C10 C -0.0777(3) -0.1783(4) 1.1298(3) 0.0338(11) Uani 1 1 d . . .
C11 C -0.0480(4) -0.1318(5) 1.2236(4) 0.0497(15) Uani 1 1 d . . .
H11 H 0.0064 -0.0849 1.2579 0.060 Uiso 1 1 calc R . .
C12 C -0.1574(4) -0.2489(4) 1.0805(4) 0.0421(13) Uani 1 1 d . . .
H12 H -0.1781 -0.2804 1.0173 0.051 Uiso 1 1 calc R . .
C13 C -0.0984(4) -0.1546(5) 1.2668(4) 0.0517(16) Uani 1 1 d . . .
H13 H -0.0784 -0.1219 1.3298 0.062 Uiso 1 1 calc R . .
C14 C -0.2068(4) -0.2736(4) 1.1235(4) 0.0428(13) Uani 1 1 d . . .
H14 H -0.2595 -0.3225 1.0894 0.051 Uiso 1 1 calc R . .
C15 C -0.1782(3) -0.2255(4) 1.2177(3) 0.0337(10) Uani 1 1 d . . .
C16 C -0.2326(3) -0.2515(4) 1.2644(3) 0.0336(10) Uani 1 1 d . . .
C17 C -0.0246(3) -0.1408(4) 0.9550(3) 0.0323(10) Uani 1 1 d . . .
C18 C -0.0719(3) -0.1634(4) 0.8568(3) 0.0346(11) Uani 1 1 d . . .
C19 C -0.1572(4) -0.2287(4) 0.8036(4) 0.0435(14) Uani 1 1 d . . .
H19 H -0.1844 -0.2557 0.8312 0.052 Uiso 1 1 calc R . .
C20 C -0.0344(4) -0.1223(4) 0.8136(4) 0.0430(13) Uani 1 1 d . . .
H20 H 0.0216 -0.0775 0.8481 0.052 Uiso 1 1 calc R . .
C21 C -0.2015(4) -0.2533(4) 0.7100(4) 0.0441(13) Uani 1 1 d . . .
H21 H -0.2584 -0.2968 0.6754 0.053 Uiso 1 1 calc R . .
C22 C -0.0795(4) -0.1472(4) 0.7201(4) 0.0431(13) Uani 1 1 d . . .
H22 H -0.0538 -0.1188 0.6926 0.052 Uiso 1 1 calc R . .
C23 C -0.1628(3) -0.2143(4) 0.6669(3) 0.0324(10) Uani 1 1 d . . .
C24 C -0.2092(3) -0.2455(4) 0.5648(3) 0.0342(10) Uani 1 1 d . . .
C25 C 0.7888(4) 0.2611(4) 1.3045(4) 0.0378(11) Uani 1 1 d . . .
C26 C 0.8381(3) 0.2860(4) 1.2526(3) 0.0337(10) Uani 1 1 d . . .
C27 C 0.9336(4) 0.3197(5) 1.2927(4) 0.0461(14) Uani 1 1 d . . .
H27 H 0.9679 0.3264 1.3521 0.055 Uiso 1 1 calc R . .
C28 C 0.7878(3) 0.2732(5) 1.1637(4) 0.0454(14) Uani 1 1 d . . .
H28 H 0.7239 0.2501 1.1366 0.055 Uiso 1 1 calc R . .
C29 C 0.9781(3) 0.3435(5) 1.2451(4) 0.0451(14) Uani 1 1 d . . .
H29 H 1.0418 0.3679 1.2732 0.054 Uiso 1 1 calc R . .
C30 C 0.8315(3) 0.2943(5) 1.1140(4) 0.0447(14) Uani 1 1 d . . .
H30 H 0.7972 0.2843 1.0535 0.054 Uiso 1 1 calc R . .
C31 C 0.9276(3) 0.3309(4) 1.1556(3) 0.0328(10) Uani 1 1 d . . .
C32 C 0.9741(3) 0.3575(4) 1.1041(3) 0.0306(10) Uani 1 1 d . . .
C33 C 1.1021(3) 0.4217(4) 1.0992(3) 0.0312(10) Uani 1 1 d . . .
C34 C 1.2031(3) 0.4657(4) 1.1444(3) 0.0317(10) Uani 1 1 d . . .
C35 C 1.2555(3) 0.4782(4) 1.2342(4) 0.0431(14) Uani 1 1 d . . .
H35 H 1.2276 0.4594 1.2662 0.052 Uiso 1 1 calc R . .
C36 C 1.2458(3) 0.4948(4) 1.0974(3) 0.0377(12) Uani 1 1 d . . .
H36 H 1.2110 0.4861 1.0374 0.045 Uiso 1 1 calc R . .
C37 C 1.3499(3) 0.5191(4) 1.2754(3) 0.0413(13) Uani 1 1 d . . .
H37 H 1.3850 0.5273 1.3352 0.050 Uiso 1 1 calc R . .
C38 C 1.3412(3) 0.5371(4) 1.1402(4) 0.0393(12) Uani 1 1 d . . .
H38 H 1.3694 0.5576 1.1093 0.047 Uiso 1 1 calc R . .
C39 C 1.3926(3) 0.5478(4) 1.2291(3) 0.0338(10) Uani 1 1 d . . .
C40 C 1.4946(3) 0.5920(3) 1.2757(3) 0.0307(10) Uani 1 1 d . . .
C41 C 0.9665(3) 0.3650(4) 0.9734(3) 0.0321(10) Uani 1 1 d . . .
C42 C 0.9132(3) 0.3448(4) 0.8753(3) 0.0337(10) Uani 1 1 d . . .
C43 C 0.8190(4) 0.3010(4) 0.8305(4) 0.0445(14) Uani 1 1 d . . .
H43 H 0.7884 0.2866 0.8628 0.053 Uiso 1 1 calc R . .
C44 C 0.9566(4) 0.3699(5) 0.8278(4) 0.0510(17) Uani 1 1 d . . .
H44 H 1.0188 0.4016 0.8580 0.061 Uiso 1 1 calc R . .
C45 C 0.7711(3) 0.2793(4) 0.7383(4) 0.0443(14) Uani 1 1 d . . .
H45 H 0.7084 0.2493 0.7084 0.053 Uiso 1 1 calc R . .
C46 C 0.9079(4) 0.3480(5) 0.7353(4) 0.0492(16) Uani 1 1 d . . .
H46 H 0.9377 0.3647 0.7036 0.059 Uiso 1 1 calc R . .
C47 C 0.8152(3) 0.3016(4) 0.6897(3) 0.0332(10) Uani 1 1 d . . .
C48 C 0.7648(3) 0.2760(4) 0.5885(3) 0.0327(10) Uani 1 1 d . . .
C49 C 0.7535(13) 0.0244(13) 1.5637(13) 0.180(6) Uani 1 1 d U . .
H49A H 0.8062 0.0684 1.6171 0.270 Uiso 1 1 calc R . .
H49B H 0.7473 -0.0332 1.5669 0.270 Uiso 1 1 calc R . .
H49C H 0.6989 0.0438 1.5611 0.270 Uiso 1 1 calc R . .
C50 C 0.8782(7) -0.0021(7) 1.5018(8) 0.099(3) Uani 1 1 d U . .
H50A H 0.9054 -0.0121 1.4589 0.149 Uiso 1 1 calc R . .
H50B H 0.8727 -0.0537 1.5160 0.149 Uiso 1 1 calc R . .
H50C H 0.9166 0.0512 1.5572 0.149 Uiso 1 1 calc R . .
C53 C 0.7717(6) 0.4794(6) 1.4757(8) 0.082(3) Uani 1 1 d U . .
H53A H 0.8284 0.4628 1.4959 0.123 Uiso 1 1 calc R . .
H53B H 0.7836 0.5441 1.5056 0.123 Uiso 1 1 calc R . .
H53C H 0.7465 0.4600 1.4103 0.123 Uiso 1 1 calc R . .
C54 C 0.6084(5) 0.4881(5) 1.4821(6) 0.0652(19) Uani 1 1 d U . .
H54A H 0.5930 0.4864 1.4220 0.098 Uiso 1 1 calc R . .
H54B H 0.6343 0.5500 1.5274 0.098 Uiso 1 1 calc R . .
H54C H 0.5536 0.4619 1.4847 0.098 Uiso 1 1 calc R . .
C55 C -0.0091(5) -0.2353(6) 0.4633(7) 0.077(2) Uani 1 1 d U . .
H55A H -0.0129 -0.2511 0.4025 0.116 Uiso 1 1 calc R . .
H55B H 0.0545 -0.2171 0.5064 0.116 Uiso 1 1 calc R . .
H55C H -0.0363 -0.1861 0.4792 0.116 Uiso 1 1 calc R . .
C56 C -0.0112(4) -0.4094(5) 0.4283(6) 0.0632(19) Uani 1 1 d U . .
H56A H -0.0344 -0.4645 0.4310 0.095 Uiso 1 1 calc R . .
H56B H 0.0540 -0.3861 0.4669 0.095 Uiso 1 1 calc R . .
H56C H -0.0221 -0.4217 0.3660 0.095 Uiso 1 1 calc R . .
C57 C -0.4333(7) -0.5367(7) 0.0935(6) 0.090(3) Uani 1 1 d U . .
H57A H -0.4932 -0.5718 0.0787 0.135 Uiso 1 1 calc R . .
H57B H -0.4216 -0.5551 0.0396 0.135 Uiso 1 1 calc R . .
H57C H -0.4313 -0.4734 0.1152 0.135 Uiso 1 1 calc R . .
C58 C -0.2433(7) -0.5162(7) 0.1666(8) 0.100(3) Uani 1 1 d U . .
H58A H -0.2330 -0.4529 0.1793 0.150 Uiso 1 1 calc R . .
H58B H -0.2520 -0.5507 0.1046 0.150 Uiso 1 1 calc R . .
H58C H -0.1907 -0.5250 0.2085 0.150 Uiso 1 1 calc R . .
C59 C -0.4962(6) -0.1108(5) 0.4572(6) 0.070(2) Uani 1 1 d U . .
H59A H -0.4499 -0.0734 0.5185 0.106 Uiso 1 1 calc R . .
H59B H -0.5563 -0.1151 0.4569 0.106 Uiso 1 1 calc R . .
H59C H -0.4915 -0.0843 0.4167 0.106 Uiso 1 1 calc R . .
C60 C -0.4606(5) -0.2387(5) 0.5201(5) 0.0616(18) Uani 1 1 d U . .
H60A H -0.4427 -0.2940 0.5136 0.092 Uiso 1 1 calc R . .
H60B H -0.5166 -0.2431 0.5285 0.092 Uiso 1 1 calc R . .
H60C H -0.4125 -0.1887 0.5726 0.092 Uiso 1 1 calc R . .
Nd1 Nd 0.692210(15) 0.191951(18) 1.390631(16) 0.02825(9) Uani 1 1 d . . .
Nd2 Nd -0.309190(14) -0.321908(16) 0.363215(16) 0.02538(9) Uani 1 1 d . . .
N1 N 0.0631(3) -0.1065(3) 1.1332(3) 0.0375(10) Uani 1 1 d . . .
N2 N -0.0720(3) -0.1723(3) 0.9932(3) 0.0378(10) Uani 1 1 d . . .
N3 N 0.0653(3) -0.0921(3) 1.0009(3) 0.0365(10) Uani 1 1 d . . .
N4 N 1.0653(3) 0.3980(3) 1.1492(3) 0.0323(9) Uani 1 1 d . . .
N5 N 0.9221(3) 0.3382(3) 1.0164(3) 0.0367(10) Uani 1 1 d . . .
N6 N 1.0566(3) 0.4080(3) 1.0129(3) 0.0351(10) Uani 1 1 d . . .
O1 O 0.5450(3) 0.0751(3) 1.3565(3) 0.0471(10) Uani 1 1 d . . .
O2 O 0.5318(3) 0.1519(4) 1.2727(4) 0.0608(13) Uani 1 1 d . . .
O3 O -0.2162(3) -0.1999(3) 1.3449(3) 0.0474(10) Uani 1 1 d . . .
O4 O -0.2946(3) -0.3254(3) 1.2207(3) 0.0459(10) Uani 1 1 d . . .
O5 O -0.2719(3) -0.3200(3) 0.5181(2) 0.0396(8) Uani 1 1 d . . .
O6 O -0.1855(3) -0.1997(3) 0.5278(3) 0.0425(9) Uani 1 1 d . . .
O7 O 0.7030(3) 0.2425(4) 1.2708(3) 0.0523(11) Uani 1 1 d . . .
O8 O 0.8355(3) 0.2592(4) 1.3794(3) 0.0541(12) Uani 1 1 d . . .
O9 O 1.5417(2) 0.5938(3) 1.3525(3) 0.0372(8) Uani 1 1 d . . .
O10 O 1.5292(2) 0.6285(3) 1.2368(3) 0.0385(8) Uani 1 1 d . . .
O11 O 0.8078(2) 0.3020(3) 0.5491(2) 0.0385(8) Uani 1 1 d . . .
O12 O 0.6826(2) 0.2271(3) 0.5448(3) 0.0441(10) Uani 1 1 d . . .
O13 O 0.7844(3) 0.1071(3) 1.4588(4) 0.0657(13) Uani 1 1 d . . .
O14 O 0.6899(5) 0.0577(4) 1.2643(4) 0.0784(16) Uani 1 1 d U . .
H14A H 0.7343 0.0359 1.2970 0.094 Uiso 1 1 calc R . .
O15 O 0.6455(3) 0.3322(3) 1.4254(3) 0.0511(10) Uani 1 1 d . . .
O16 O -0.1636(3) -0.3619(3) 0.3918(3) 0.0511(10) Uani 1 1 d . . .
O17 O -0.3379(3) -0.4844(3) 0.2718(3) 0.0526(11) Uani 1 1 d . . .
O18 O -0.3838(3) -0.2053(3) 0.4186(3) 0.0476(10) Uani 1 1 d . . .
S1 S 0.77030(19) 0.01272(16) 1.4542(2) 0.0997(8) Uani 1 1 d U . .
C51 C 0.6635(4) -0.0065(3) 1.1737(3) 0.0338(11) Uani 1 1 d U . .
H51A H 0.5977 -0.0217 1.1400 0.051 Uiso 1 1 calc R . .
H51B H 0.6815 -0.0603 1.1747 0.051 Uiso 1 1 calc R . .
H51C H 0.6932 0.0186 1.1445 0.051 Uiso 1 1 calc R . .
S3 S 0.69036(12) 0.42527(11) 1.50446(11) 0.0513(4) Uani 1 1 d U . .
S4 S -0.06812(10) -0.32871(13) 0.46656(12) 0.0536(4) Uani 1 1 d U . .
S5 S -0.34767(13) -0.55463(12) 0.18062(15) 0.0676(5) Uani 1 1 d U . .
S6 S -0.47915(10) -0.22105(11) 0.41963(12) 0.0515(4) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.242(7) . ?
C1 O1 1.252(7) . ?
C1 C2 1.520(6) . ?
C1 Nd1 2.891(5) . ?
C2 C4 1.374(8) . ?
C2 C3 1.383(8) . ?
C3 C5 1.391(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.393(7) . ?
C4 H4 0.9300 . ?
C5 C7 1.372(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.483(6) . ?
C8 N3 1.332(6) . ?
C8 N1 1.344(6) . ?
C9 N1 1.329(6) . ?
C9 N2 1.332(6) . ?
C9 C10 1.492(6) . ?
C10 C12 1.379(7) . ?
C10 C11 1.380(7) . ?
C11 C13 1.381(7) . ?
C11 H11 0.9300 . ?
C12 C14 1.376(7) . ?
C12 H12 0.9300 . ?
C13 C15 1.381(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.502(6) . ?
C16 O3 1.248(7) . ?
C16 O4 1.255(6) . ?
C16 Nd2 2.878(5) 1_556 ?
C17 N2 1.336(6) . ?
C17 N3 1.354(6) . ?
C17 C18 1.465(7) . ?
C18 C20 1.396(7) . ?
C18 C19 1.396(7) . ?
C19 C21 1.386(7) . ?
C19 H19 0.9300 . ?
C20 C22 1.383(7) . ?
C20 H20 0.9300 . ?
C21 C23 1.385(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.498(7) . ?
C24 O6 1.246(6) . ?
C24 O5 1.268(6) . ?
C24 Nd2 2.943(5) . ?
C25 O7 1.243(6) . ?
C25 O8 1.252(7) . ?
C25 C26 1.508(6) . ?
C25 Nd1 2.884(5) . ?
C26 C28 1.374(7) . ?
C26 C27 1.389(7) . ?
C27 C29 1.384(7) . ?
C27 H27 0.9300 . ?
C28 C30 1.387(7) . ?
C28 H28 0.9300 . ?
C29 C31 1.384(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.483(6) . ?
C32 N5 1.333(6) . ?
C32 N4 1.343(6) . ?
C33 N6 1.318(6) . ?
C33 N4 1.337(6) . ?
C33 C34 1.485(6) . ?
C34 C36 1.394(7) . ?
C34 C35 1.395(7) . ?
C35 C37 1.389(7) . ?
C35 H35 0.9300 . ?
C36 C38 1.405(6) . ?
C36 H36 0.9300 . ?
C37 C39 1.379(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.500(6) . ?
C40 O9 1.254(6) . ?
C40 O10 1.258(6) . ?
C40 Nd2 2.889(4) 1_766 ?
C41 N5 1.336(6) . ?
C41 N6 1.339(6) . ?
C41 C42 1.482(6) . ?
C42 C44 1.379(7) . ?
C42 C43 1.394(7) . ?
C43 C45 1.379(7) . ?
C43 H43 0.9300 . ?
C44 C46 1.384(7) . ?
C44 H44 0.9300 . ?
C45 C47 1.384(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.503(6) . ?
C48 O12 1.259(6) . ?
C48 O11 1.260(6) . ?
C48 Nd1 2.884(5) 1_554 ?
C49 S1 1.939(18) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 S1 1.722(10) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C53 S3 1.804(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 S3 1.779(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 S4 1.736(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 S4 1.761(7) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 S5 1.777(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 S5 1.854(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 S6 1.776(7) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 S6 1.777(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Nd1 O13 2.422(5) . ?
Nd1 O15 2.432(4) . ?
Nd1 O14 2.467(5) . ?
Nd1 O2 2.481(4) . ?
Nd1 O11 2.509(4) 1_556 ?
Nd1 O7 2.525(4) . ?
Nd1 O8 2.544(4) . ?
Nd1 O12 2.568(4) 1_556 ?
Nd1 O1 2.611(4) . ?
Nd1 C48 2.884(5) 1_556 ?
Nd2 O16 2.431(4) . ?
Nd2 O17 2.450(4) . ?
Nd2 O18 2.455(4) . ?
Nd2 O5 2.499(4) . ?
Nd2 O4 2.523(4) 1_554 ?
Nd2 O10 2.530(3) 1_344 ?
Nd2 O3 2.537(4) 1_554 ?
Nd2 O9 2.543(3) 1_344 ?
Nd2 O6 2.657(4) . ?
Nd2 C16 2.878(5) 1_554 ?
Nd2 C40 2.889(4) 1_344 ?
O3 Nd2 2.537(4) 1_556 ?
O4 Nd2 2.523(4) 1_556 ?
O9 Nd2 2.543(3) 1_766 ?
O10 Nd2 2.530(3) 1_766 ?
O11 Nd1 2.509(4) 1_554 ?
O12 Nd1 2.568(4) 1_554 ?
O13 S1 1.505(6) . ?
O14 C51 1.407(6) . ?
O14 H14A 0.9300 . ?
O15 S3 1.509(5) . ?
O16 S4 1.490(4) . ?
O17 S5 1.520(5) . ?
O18 S6 1.534(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?

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
O2 C1 O1 123.1(5) . . ?
O2 C1 C2 117.6(5) . . ?
O1 C1 C2 119.3(5) . . ?
O2 C1 Nd1 58.6(3) . . ?
O1 C1 Nd1 64.6(3) . . ?
C2 C1 Nd1 175.9(4) . . ?
C4 C2 C3 119.6(5) . . ?
C4 C2 C1 119.7(5) . . ?
C3 C2 C1 120.7(5) . . ?
C2 C3 C5 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C5 C3 H3 120.2 . . ?
C2 C4 C6 121.1(5) . . ?
C2 C4 H4 119.4 . . ?
C6 C4 H4 119.4 . . ?
C7 C5 C3 121.2(5) . . ?
C7 C5 H5 119.4 . . ?
C3 C5 H5 119.4 . . ?
C4 C6 C7 119.2(5) . . ?
C4 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C5 C7 C6 119.3(5) . . ?
C5 C7 C8 120.1(5) . . ?
C6 C7 C8 120.6(5) . . ?
N3 C8 N1 125.4(4) . . ?
N3 C8 C7 118.7(4) . . ?
N1 C8 C7 116.0(4) . . ?
N1 C9 N2 125.6(4) . . ?
N1 C9 C10 116.8(4) . . ?
N2 C9 C10 117.6(4) . . ?
C12 C10 C11 118.9(5) . . ?
C12 C10 C9 120.7(4) . . ?
C11 C10 C9 120.4(4) . . ?
C10 C11 C13 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C13 C11 H11 119.8 . . ?
C14 C12 C10 121.1(5) . . ?
C14 C12 H12 119.5 . . ?
C10 C12 H12 119.5 . . ?
C11 C13 C15 120.9(5) . . ?
C11 C13 H13 119.6 . . ?
C15 C13 H13 119.6 . . ?
C12 C14 C15 120.1(5) . . ?
C12 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C13 C15 C14 118.6(5) . . ?
C13 C15 C16 121.1(5) . . ?
C14 C15 C16 120.2(5) . . ?
O3 C16 O4 121.4(5) . . ?
O3 C16 C15 120.1(5) . . ?
O4 C16 C15 118.5(5) . . ?
O3 C16 Nd2 61.7(3) . 1_556 ?
O4 C16 Nd2 61.1(3) . 1_556 ?
C15 C16 Nd2 168.0(4) . 1_556 ?
N2 C17 N3 124.0(4) . . ?
N2 C17 C18 117.8(4) . . ?
N3 C17 C18 118.2(4) . . ?
C20 C18 C19 118.3(5) . . ?
C20 C18 C17 122.3(4) . . ?
C19 C18 C17 119.4(5) . . ?
C21 C19 C18 120.3(5) . . ?
C21 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C22 C20 C18 120.8(5) . . ?
C22 C20 H20 119.6 . . ?
C18 C20 H20 119.6 . . ?
C23 C21 C19 121.2(5) . . ?
C23 C21 H21 119.4 . . ?
C19 C21 H21 119.4 . . ?
C20 C22 C23 120.7(5) . . ?
C20 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C21 C23 C22 118.6(5) . . ?
C21 C23 C24 120.4(4) . . ?
C22 C23 C24 121.0(5) . . ?
O6 C24 O5 121.9(5) . . ?
O6 C24 C23 120.6(5) . . ?
O5 C24 C23 117.5(4) . . ?
O6 C24 Nd2 64.5(3) . . ?
O5 C24 Nd2 57.4(3) . . ?
C23 C24 Nd2 174.8(4) . . ?
O7 C25 O8 122.3(5) . . ?
O7 C25 C26 118.7(5) . . ?
O8 C25 C26 118.9(5) . . ?
O7 C25 Nd1 60.9(3) . . ?
O8 C25 Nd1 61.8(3) . . ?
C26 C25 Nd1 173.4(4) . . ?
C28 C26 C27 119.6(4) . . ?
C28 C26 C25 119.4(4) . . ?
C27 C26 C25 121.0(5) . . ?
C29 C27 C26 120.6(5) . . ?
C29 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C26 C28 C30 120.6(5) . . ?
C26 C28 H28 119.7 . . ?
C30 C28 H28 119.7 . . ?
C27 C29 C31 119.9(5) . . ?
C27 C29 H29 120.0 . . ?
C31 C29 H29 120.0 . . ?
C28 C30 C31 119.7(5) . . ?
C28 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C29 C31 C30 119.5(5) . . ?
C29 C31 C32 120.6(4) . . ?
C30 C31 C32 119.9(4) . . ?
N5 C32 N4 125.2(4) . . ?
N5 C32 C31 117.3(4) . . ?
N4 C32 C31 117.5(4) . . ?
N6 C33 N4 125.4(4) . . ?
N6 C33 C34 117.5(4) . . ?
N4 C33 C34 117.0(4) . . ?
C36 C34 C35 119.7(4) . . ?
C36 C34 C33 120.2(4) . . ?
C35 C34 C33 120.1(4) . . ?
C37 C35 C34 119.4(5) . . ?
C37 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C36 C38 120.5(4) . . ?
C34 C36 H36 119.8 . . ?
C38 C36 H36 119.8 . . ?
C39 C37 C35 121.1(5) . . ?
C39 C37 H37 119.4 . . ?
C35 C37 H37 119.4 . . ?
C39 C38 C36 119.1(4) . . ?
C39 C38 H38 120.5 . . ?
C36 C38 H38 120.5 . . ?
C37 C39 C38 120.2(4) . . ?
C37 C39 C40 119.8(5) . . ?
C38 C39 C40 119.9(4) . . ?
O9 C40 O10 122.5(4) . . ?
O9 C40 C39 119.3(4) . . ?
O10 C40 C39 118.2(4) . . ?
O9 C40 Nd2 61.5(2) . 1_766 ?
O10 C40 Nd2 61.0(2) . 1_766 ?
C39 C40 Nd2 179.2(4) . 1_766 ?
N5 C41 N6 124.2(4) . . ?
N5 C41 C42 118.1(4) . . ?
N6 C41 C42 117.7(4) . . ?
C44 C42 C43 119.4(5) . . ?
C44 C42 C41 120.1(4) . . ?
C43 C42 C41 120.5(4) . . ?
C45 C43 C42 119.9(5) . . ?
C45 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C44 C46 120.2(5) . . ?
C42 C44 H44 119.9 . . ?
C46 C44 H44 119.9 . . ?
C43 C45 C47 120.7(5) . . ?
C43 C45 H45 119.6 . . ?
C47 C45 H45 119.6 . . ?
C47 C46 C44 120.6(5) . . ?
C47 C46 H46 119.7 . . ?
C44 C46 H46 119.7 . . ?
C46 C47 C45 119.1(5) . . ?
C46 C47 C48 119.4(4) . . ?
C45 C47 C48 121.5(4) . . ?
O12 C48 O11 121.7(4) . . ?
O12 C48 C47 119.8(4) . . ?
O11 C48 C47 118.4(4) . . ?
O12 C48 Nd1 62.9(3) . 1_554 ?
O11 C48 Nd1 60.2(2) . 1_554 ?
C47 C48 Nd1 165.7(4) . 1_554 ?
S1 C49 H49A 109.5 . . ?
S1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S3 C53 H53A 109.5 . . ?
S3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S3 C54 H54A 109.5 . . ?
S3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
S3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
S4 C55 H55A 109.5 . . ?
S4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S4 C56 H56A 109.5 . . ?
S4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S5 C57 H57A 109.5 . . ?
S5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S5 C58 H58A 109.5 . . ?
S5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S6 C59 H59A 109.5 . . ?
S6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 Nd1 O15 143.77(17) . . ?
O13 Nd1 O14 72.3(2) . . ?
O15 Nd1 O14 143.55(18) . . ?
O13 Nd1 O2 133.79(17) . . ?
O15 Nd1 O2 74.42(17) . . ?
O14 Nd1 O2 78.7(2) . . ?
O13 Nd1 O11 72.59(16) . 1_556 ?
O15 Nd1 O11 73.10(14) . 1_556 ?
O14 Nd1 O11 136.59(18) . 1_556 ?
O2 Nd1 O11 144.68(17) . 1_556 ?
O13 Nd1 O7 127.79(17) . . ?
O15 Nd1 O7 76.13(16) . . ?
O14 Nd1 O7 72.9(2) . . ?
O2 Nd1 O7 73.51(14) . . ?
O11 Nd1 O7 111.17(14) 1_556 . ?
O13 Nd1 O8 85.97(17) . . ?
O15 Nd1 O8 94.06(17) . . ?
O14 Nd1 O8 81.2(2) . . ?
O2 Nd1 O8 124.44(14) . . ?
O11 Nd1 O8 71.62(13) 1_556 . ?
O7 Nd1 O8 51.10(13) . . ?
O13 Nd1 O12 74.32(17) . 1_556 ?
O15 Nd1 O12 75.41(15) . 1_556 ?
O14 Nd1 O12 136.87(19) . 1_556 ?
O2 Nd1 O12 106.78(15) . 1_556 ?
O11 Nd1 O12 51.35(12) 1_556 1_556 ?
O7 Nd1 O12 150.21(16) . 1_556 ?
O8 Nd1 O12 122.79(13) . 1_556 ?
O13 Nd1 O1 88.19(16) . . ?
O15 Nd1 O1 101.64(16) . . ?
O14 Nd1 O1 79.19(19) . . ?
O2 Nd1 O1 50.95(14) . . ?
O11 Nd1 O1 124.13(12) 1_556 . ?
O7 Nd1 O1 121.53(13) . . ?
O8 Nd1 O1 160.39(16) . . ?
O12 Nd1 O1 73.17(13) 1_556 . ?
O13 Nd1 C25 106.67(18) . . ?
O15 Nd1 C25 86.10(17) . . ?
O14 Nd1 C25 74.0(2) . . ?
O2 Nd1 C25 98.75(15) . . ?
O11 Nd1 C25 92.54(14) 1_556 . ?
O7 Nd1 C25 25.49(14) . . ?
O8 Nd1 C25 25.70(14) . . ?
O12 Nd1 C25 142.70(15) 1_556 . ?
O1 Nd1 C25 143.28(14) . . ?
O13 Nd1 C48 68.35(17) . 1_556 ?
O15 Nd1 C48 75.71(15) . 1_556 ?
O14 Nd1 C48 140.66(19) . 1_556 ?
O2 Nd1 C48 129.83(16) . 1_556 ?
O11 Nd1 C48 25.85(13) 1_556 1_556 ?
O7 Nd1 C48 134.86(16) . 1_556 ?
O8 Nd1 C48 96.92(14) . 1_556 ?
O12 Nd1 C48 25.88(13) 1_556 1_556 ?
O1 Nd1 C48 98.28(13) . 1_556 ?
C25 Nd1 C48 118.35(15) . 1_556 ?
O13 Nd1 C1 111.80(18) . . ?
O15 Nd1 C1 87.44(16) . . ?
O14 Nd1 C1 78.14(19) . . ?
O2 Nd1 C1 25.29(16) . . ?
O11 Nd1 C1 139.44(14) 1_556 . ?
O7 Nd1 C1 97.56(15) . . ?
O8 Nd1 C1 146.70(14) . . ?
O12 Nd1 C1 89.81(14) 1_556 . ?
O1 Nd1 C1 25.67(15) . . ?
C25 Nd1 C1 121.89(16) . . ?
C48 Nd1 C1 115.58(15) 1_556 . ?
O16 Nd2 O17 70.03(15) . . ?
O16 Nd2 O18 144.77(15) . . ?
O17 Nd2 O18 143.39(14) . . ?
O16 Nd2 O5 80.41(15) . . ?
O17 Nd2 O5 100.02(15) . . ?
O18 Nd2 O5 81.77(14) . . ?
O16 Nd2 O4 81.92(15) . 1_554 ?
O17 Nd2 O4 77.43(15) . 1_554 ?
O18 Nd2 O4 111.13(15) . 1_554 ?
O5 Nd2 O4 161.91(13) . 1_554 ?
O16 Nd2 O10 139.90(14) . 1_344 ?
O17 Nd2 O10 74.55(14) . 1_344 ?
O18 Nd2 O10 74.64(14) . 1_344 ?
O5 Nd2 O10 124.54(12) . 1_344 ?
O4 Nd2 O10 72.46(12) 1_554 1_344 ?
O16 Nd2 O3 78.60(16) . 1_554 ?
O17 Nd2 O3 122.73(15) . 1_554 ?
O18 Nd2 O3 84.86(14) . 1_554 ?
O5 Nd2 O3 120.75(13) . 1_554 ?
O4 Nd2 O3 51.11(13) 1_554 1_554 ?
O10 Nd2 O3 106.37(13) 1_344 1_554 ?
O16 Nd2 O9 128.63(14) . 1_344 ?
O17 Nd2 O9 71.55(15) . 1_344 ?
O18 Nd2 O9 73.95(14) . 1_344 ?
O5 Nd2 O9 74.09(12) . 1_344 ?
O4 Nd2 O9 120.84(12) 1_554 1_344 ?
O10 Nd2 O9 51.46(11) 1_344 1_344 ?
O3 Nd2 O9 152.42(14) 1_554 1_344 ?
O16 Nd2 O6 72.23(14) . . ?
O17 Nd2 O6 135.36(14) . . ?
O18 Nd2 O6 72.98(14) . . ?
O5 Nd2 O6 50.34(12) . . ?
O4 Nd2 O6 119.69(12) 1_554 . ?
O10 Nd2 O6 147.61(14) 1_344 . ?
O3 Nd2 O6 70.53(12) 1_554 . ?
O9 Nd2 O6 117.88(12) 1_344 . ?
O16 Nd2 C16 75.96(15) . 1_554 ?
O17 Nd2 C16 98.91(16) . 1_554 ?
O18 Nd2 C16 101.35(15) . 1_554 ?
O5 Nd2 C16 142.36(13) . 1_554 ?
O4 Nd2 C16 25.82(14) 1_554 1_554 ?
O10 Nd2 C16 91.82(13) 1_344 1_554 ?
O3 Nd2 C16 25.67(14) 1_554 1_554 ?
O9 Nd2 C16 143.20(13) 1_344 1_554 ?
O6 Nd2 C16 94.21(13) . 1_554 ?
O16 Nd2 C40 139.97(15) . 1_344 ?
O17 Nd2 C40 70.63(15) . 1_344 ?
O18 Nd2 C40 73.00(14) . 1_344 ?
O5 Nd2 C40 99.41(13) . 1_344 ?
O4 Nd2 C40 96.61(13) 1_554 1_344 ?
O10 Nd2 C40 25.78(13) 1_344 1_344 ?
O3 Nd2 C40 130.65(15) 1_554 1_344 ?
O9 Nd2 C40 25.70(13) 1_344 1_344 ?
O6 Nd2 C40 137.10(13) . 1_344 ?
C16 Nd2 C40 117.53(14) 1_554 1_344 ?
O16 Nd2 C24 74.94(15) . . ?
O17 Nd2 C24 119.43(16) . . ?
O18 Nd2 C24 75.98(15) . . ?
O5 Nd2 C24 25.30(13) . . ?
O4 Nd2 C24 142.93(13) 1_554 . ?
O10 Nd2 C24 141.25(13) 1_344 . ?
O3 Nd2 C24 95.52(14) 1_554 . ?
O9 Nd2 C24 96.22(13) 1_344 . ?
O6 Nd2 C24 25.04(13) . . ?
C16 Nd2 C24 118.45(14) 1_554 . ?
C40 Nd2 C24 119.73(14) 1_344 . ?
C9 N1 C8 114.5(4) . . ?
C9 N2 C17 115.5(4) . . ?
C8 N3 C17 114.9(4) . . ?
C33 N4 C32 114.2(4) . . ?
C32 N5 C41 115.2(4) . . ?
C33 N6 C41 115.8(4) . . ?
C1 O1 Nd1 89.7(3) . . ?
C1 O2 Nd1 96.1(3) . . ?
C16 O3 Nd2 92.6(3) . 1_556 ?
C16 O4 Nd2 93.1(3) . 1_556 ?
C24 O5 Nd2 97.3(3) . . ?
C24 O6 Nd2 90.4(3) . . ?
C25 O7 Nd1 93.6(3) . . ?
C25 O8 Nd1 92.5(3) . . ?
C40 O9 Nd2 92.8(3) . 1_766 ?
C40 O10 Nd2 93.2(3) . 1_766 ?
C48 O11 Nd1 93.9(3) . 1_554 ?
C48 O12 Nd1 91.2(3) . 1_554 ?
S1 O13 Nd1 137.1(3) . . ?
C51 O14 Nd1 158.4(5) . . ?
C51 O14 H14A 100.8 . . ?
Nd1 O14 H14A 100.8 . . ?
S3 O15 Nd1 132.7(2) . . ?
S4 O16 Nd2 138.4(3) . . ?
S5 O17 Nd2 144.3(3) . . ?
S6 O18 Nd2 126.9(2) . . ?
O13 S1 C50 107.1(4) . . ?
O13 S1 C49 105.0(6) . . ?
C50 S1 C49 90.0(7) . . ?
O14 C51 H51A 109.5 . . ?
O14 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O14 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O15 S3 C54 104.7(3) . . ?
O15 S3 C53 104.1(4) . . ?
C54 S3 C53 97.2(4) . . ?
O16 S4 C55 108.2(4) . . ?
O16 S4 C56 105.1(3) . . ?
C55 S4 C56 100.5(4) . . ?
O17 S5 C57 106.3(4) . . ?
O17 S5 C58 106.3(4) . . ?
C57 S5 C58 100.4(5) . . ?
O18 S6 C59 104.2(3) . . ?
O18 S6 C60 105.0(3) . . ?
C59 S6 C60 99.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C4 6.6(9) . . . . ?
O1 C1 C2 C4 -173.4(6) . . . . ?
Nd1 C1 C2 C4 28(6) . . . . ?
O2 C1 C2 C3 -172.6(6) . . . . ?
O1 C1 C2 C3 7.4(9) . . . . ?
Nd1 C1 C2 C3 -151(5) . . . . ?
C4 C2 C3 C5 1.5(10) . . . . ?
C1 C2 C3 C5 -179.2(6) . . . . ?
C3 C2 C4 C6 -2.5(11) . . . . ?
C1 C2 C4 C6 178.3(7) . . . . ?
C2 C3 C5 C7 0.1(10) . . . . ?
C2 C4 C6 C7 1.8(13) . . . . ?
C3 C5 C7 C6 -0.8(10) . . . . ?
C3 C5 C7 C8 178.4(6) . . . . ?
C4 C6 C7 C5 -0.2(11) . . . . ?
C4 C6 C7 C8 -179.4(7) . . . . ?
C5 C7 C8 N3 -157.4(6) . . . . ?
C6 C7 C8 N3 21.8(9) . . . . ?
C5 C7 C8 N1 22.5(8) . . . . ?
C6 C7 C8 N1 -158.4(6) . . . . ?
N1 C9 C10 C12 -157.1(6) . . . . ?
N2 C9 C10 C12 22.4(8) . . . . ?
N1 C9 C10 C11 24.7(8) . . . . ?
N2 C9 C10 C11 -155.8(6) . . . . ?
C12 C10 C11 C13 -1.4(10) . . . . ?
C9 C10 C11 C13 176.8(6) . . . . ?
C11 C10 C12 C14 -0.3(10) . . . . ?
C9 C10 C12 C14 -178.5(6) . . . . ?
C10 C11 C13 C15 1.5(11) . . . . ?
C10 C12 C14 C15 1.8(10) . . . . ?
C11 C13 C15 C14 0.0(10) . . . . ?
C11 C13 C15 C16 179.2(6) . . . . ?
C12 C14 C15 C13 -1.6(10) . . . . ?
C12 C14 C15 C16 179.2(6) . . . . ?
C13 C15 C16 O3 12.7(9) . . . . ?
C14 C15 C16 O3 -168.1(6) . . . . ?
C13 C15 C16 O4 -167.6(6) . . . . ?
C14 C15 C16 O4 11.6(8) . . . . ?
C13 C15 C16 Nd2 -82.6(19) . . . 1_556 ?
C14 C15 C16 Nd2 96.6(17) . . . 1_556 ?
N2 C17 C18 C20 169.4(6) . . . . ?
N3 C17 C18 C20 -12.9(9) . . . . ?
N2 C17 C18 C19 -11.1(8) . . . . ?
N3 C17 C18 C19 166.6(6) . . . . ?
C20 C18 C19 C21 1.8(10) . . . . ?
C17 C18 C19 C21 -177.7(6) . . . . ?
C19 C18 C20 C22 -1.6(10) . . . . ?
C17 C18 C20 C22 177.9(6) . . . . ?
C18 C19 C21 C23 0.1(10) . . . . ?
C18 C20 C22 C23 -0.5(10) . . . . ?
C19 C21 C23 C22 -2.2(10) . . . . ?
C19 C21 C23 C24 176.6(6) . . . . ?
C20 C22 C23 C21 2.4(9) . . . . ?
C20 C22 C23 C24 -176.4(6) . . . . ?
C21 C23 C24 O6 165.8(6) . . . . ?
C22 C23 C24 O6 -15.5(8) . . . . ?
C21 C23 C24 O5 -15.0(8) . . . . ?
C22 C23 C24 O5 163.7(5) . . . . ?
C21 C23 C24 Nd2 -20(4) . . . . ?
C22 C23 C24 Nd2 158(4) . . . . ?
O7 C25 C26 C28 -10.7(9) . . . . ?
O8 C25 C26 C28 168.8(6) . . . . ?
Nd1 C25 C26 C28 74(3) . . . . ?
O7 C25 C26 C27 170.7(6) . . . . ?
O8 C25 C26 C27 -9.8(9) . . . . ?
Nd1 C25 C26 C27 -104(3) . . . . ?
C28 C26 C27 C29 2.3(10) . . . . ?
C25 C26 C27 C29 -179.2(6) . . . . ?
C27 C26 C28 C30 -0.5(10) . . . . ?
C25 C26 C28 C30 -179.1(6) . . . . ?
C26 C27 C29 C31 -2.1(11) . . . . ?
C26 C28 C30 C31 -1.4(10) . . . . ?
C27 C29 C31 C30 0.2(10) . . . . ?
C27 C29 C31 C32 178.9(6) . . . . ?
C28 C30 C31 C29 1.5(10) . . . . ?
C28 C30 C31 C32 -177.2(6) . . . . ?
C29 C31 C32 N5 175.9(6) . . . . ?
C30 C31 C32 N5 -5.4(8) . . . . ?
C29 C31 C32 N4 -3.2(8) . . . . ?
C30 C31 C32 N4 175.5(5) . . . . ?
N6 C33 C34 C36 3.0(8) . . . . ?
N4 C33 C34 C36 -178.0(5) . . . . ?
N6 C33 C34 C35 -177.2(6) . . . . ?
N4 C33 C34 C35 1.9(8) . . . . ?
C36 C34 C35 C37 -0.4(10) . . . . ?
C33 C34 C35 C37 179.8(6) . . . . ?
C35 C34 C36 C38 -0.4(9) . . . . ?
C33 C34 C36 C38 179.5(5) . . . . ?
C34 C35 C37 C39 0.2(10) . . . . ?
C34 C36 C38 C39 1.3(9) . . . . ?
C35 C37 C39 C38 0.8(10) . . . . ?
C35 C37 C39 C40 179.8(6) . . . . ?
C36 C38 C39 C37 -1.5(9) . . . . ?
C36 C38 C39 C40 179.5(5) . . . . ?
C37 C39 C40 O9 7.5(8) . . . . ?
C38 C39 C40 O9 -173.5(5) . . . . ?
C37 C39 C40 O10 -170.4(5) . . . . ?
C38 C39 C40 O10 8.6(8) . . . . ?
C37 C39 C40 Nd2 -167(100) . . . 1_766 ?
C38 C39 C40 Nd2 12(30) . . . 1_766 ?
N5 C41 C42 C44 -179.0(6) . . . . ?
N6 C41 C42 C44 0.2(9) . . . . ?
N5 C41 C42 C43 1.6(8) . . . . ?
N6 C41 C42 C43 -179.3(6) . . . . ?
C44 C42 C43 C45 3.2(10) . . . . ?
C41 C42 C43 C45 -177.3(6) . . . . ?
C43 C42 C44 C46 -3.0(11) . . . . ?
C41 C42 C44 C46 177.5(6) . . . . ?
C42 C43 C45 C47 -1.0(10) . . . . ?
C42 C44 C46 C47 0.6(11) . . . . ?
C44 C46 C47 C45 1.6(10) . . . . ?
C44 C46 C47 C48 -177.9(6) . . . . ?
C43 C45 C47 C46 -1.4(10) . . . . ?
C43 C45 C47 C48 178.1(6) . . . . ?
C46 C47 C48 O12 174.0(6) . . . . ?
C45 C47 C48 O12 -5.5(9) . . . . ?
C46 C47 C48 O11 -3.7(8) . . . . ?
C45 C47 C48 O11 176.8(6) . . . . ?
C46 C47 C48 Nd1 76.9(16) . . . 1_554 ?
C45 C47 C48 Nd1 -102.6(14) . . . 1_554 ?
O7 C25 Nd1 O13 149.1(4) . . . . ?
O8 C25 Nd1 O13 -37.7(4) . . . . ?
C26 C25 Nd1 O13 60(3) . . . . ?
O7 C25 Nd1 O15 -65.5(4) . . . . ?
O8 C25 Nd1 O15 107.8(4) . . . . ?
C26 C25 Nd1 O15 -154(3) . . . . ?
O7 C25 Nd1 O14 83.6(4) . . . . ?
O8 C25 Nd1 O14 -103.1(4) . . . . ?
C26 C25 Nd1 O14 -5(3) . . . . ?
O7 C25 Nd1 O2 8.1(4) . . . . ?
O8 C25 Nd1 O2 -178.7(4) . . . . ?
C26 C25 Nd1 O2 -81(3) . . . . ?
O7 C25 Nd1 O11 -138.3(4) . . . 1_556 ?
O8 C25 Nd1 O11 34.9(4) . . . 1_556 ?
C26 C25 Nd1 O11 133(3) . . . 1_556 ?
O8 C25 Nd1 O7 173.2(7) . . . . ?
C26 C25 Nd1 O7 -89(3) . . . . ?
O7 C25 Nd1 O8 -173.2(7) . . . . ?
C26 C25 Nd1 O8 98(3) . . . . ?
O7 C25 Nd1 O12 -125.1(4) . . . 1_556 ?
O8 C25 Nd1 O12 48.2(5) . . . 1_556 ?
C26 C25 Nd1 O12 146(3) . . . 1_556 ?
O7 C25 Nd1 O1 38.8(5) . . . . ?
O8 C25 Nd1 O1 -147.9(4) . . . . ?
C26 C25 Nd1 O1 -50(3) . . . . ?
O7 C25 Nd1 C48 -136.9(4) . . . 1_556 ?
O8 C25 Nd1 C48 36.3(4) . . . 1_556 ?
C26 C25 Nd1 C48 134(3) . . . 1_556 ?
O7 C25 Nd1 C1 19.1(5) . . . . ?
O8 C25 Nd1 C1 -167.7(4) . . . . ?
C26 C25 Nd1 C1 -70(3) . . . . ?
O2 C1 Nd1 O13 -153.9(4) . . . . ?
O1 C1 Nd1 O13 24.4(4) . . . . ?
C2 C1 Nd1 O13 -176(5) . . . . ?
O2 C1 Nd1 O15 57.7(4) . . . . ?
O1 C1 Nd1 O15 -124.0(4) . . . . ?
C2 C1 Nd1 O15 35(5) . . . . ?
O2 C1 Nd1 O14 -88.7(4) . . . . ?
O1 C1 Nd1 O14 89.7(4) . . . . ?
C2 C1 Nd1 O14 -111(5) . . . . ?
O1 C1 Nd1 O2 178.4(6) . . . . ?
C2 C1 Nd1 O2 -23(5) . . . . ?
O2 C1 Nd1 O11 117.7(4) . . . 1_556 ?
O1 C1 Nd1 O11 -64.0(4) . . . 1_556 ?
C2 C1 Nd1 O11 95(5) . . . 1_556 ?
O2 C1 Nd1 O7 -18.0(4) . . . . ?
O1 C1 Nd1 O7 160.4(3) . . . . ?
C2 C1 Nd1 O7 -41(5) . . . . ?
O2 C1 Nd1 O8 -35.9(6) . . . . ?
O1 C1 Nd1 O8 142.5(4) . . . . ?
C2 C1 Nd1 O8 -58(5) . . . . ?
O2 C1 Nd1 O12 133.1(4) . . . 1_556 ?
O1 C1 Nd1 O12 -48.6(3) . . . 1_556 ?
C2 C1 Nd1 O12 111(5) . . . 1_556 ?
O2 C1 Nd1 O1 -178.4(6) . . . . ?
C2 C1 Nd1 O1 159(6) . . . . ?
O2 C1 Nd1 C25 -26.1(5) . . . . ?
O1 C1 Nd1 C25 152.2(3) . . . . ?
C2 C1 Nd1 C25 -49(5) . . . . ?
O2 C1 Nd1 C48 130.5(4) . . . 1_556 ?
O1 C1 Nd1 C48 -51.2(4) . . . 1_556 ?
C2 C1 Nd1 C48 108(5) . . . 1_556 ?
O6 C24 Nd2 O16 80.2(3) . . . . ?
O5 C24 Nd2 O16 -99.5(3) . . . . ?
C23 C24 Nd2 O16 -94(4) . . . . ?
O6 C24 Nd2 O17 136.3(3) . . . . ?
O5 C24 Nd2 O17 -43.5(4) . . . . ?
C23 C24 Nd2 O17 -38(4) . . . . ?
O6 C24 Nd2 O18 -79.7(3) . . . . ?
O5 C24 Nd2 O18 100.6(3) . . . . ?
C23 C24 Nd2 O18 106(4) . . . . ?
O6 C24 Nd2 O5 179.7(5) . . . . ?
C23 C24 Nd2 O5 6(4) . . . . ?
O6 C24 Nd2 O4 26.9(5) . . . 1_554 ?
O5 C24 Nd2 O4 -152.8(3) . . . 1_554 ?
C23 C24 Nd2 O4 -147(4) . . . 1_554 ?
O6 C24 Nd2 O10 -121.4(3) . . . 1_344 ?
O5 C24 Nd2 O10 58.9(4) . . . 1_344 ?
C23 C24 Nd2 O10 64(4) . . . 1_344 ?
O6 C24 Nd2 O3 3.6(3) . . . 1_554 ?
O5 C24 Nd2 O3 -176.2(3) . . . 1_554 ?
C23 C24 Nd2 O3 -171(4) . . . 1_554 ?
O6 C24 Nd2 O9 -151.4(3) . . . 1_344 ?
O5 C24 Nd2 O9 28.8(3) . . . 1_344 ?
C23 C24 Nd2 O9 34(4) . . . 1_344 ?
O5 C24 Nd2 O6 -179.7(5) . . . . ?
C23 C24 Nd2 O6 -174(4) . . . . ?
O6 C24 Nd2 C16 15.8(4) . . . 1_554 ?
O5 C24 Nd2 C16 -164.0(3) . . . 1_554 ?
C23 C24 Nd2 C16 -158(4) . . . 1_554 ?
O6 C24 Nd2 C40 -140.4(3) . . . 1_344 ?
O5 C24 Nd2 C40 39.9(4) . . . 1_344 ?
C23 C24 Nd2 C40 45(4) . . . 1_344 ?
N2 C9 N1 C8 3.2(9) . . . . ?
C10 C9 N1 C8 -177.4(5) . . . . ?
N3 C8 N1 C9 1.7(9) . . . . ?
C7 C8 N1 C9 -178.1(5) . . . . ?
N1 C9 N2 C17 -5.0(9) . . . . ?
C10 C9 N2 C17 175.6(5) . . . . ?
N3 C17 N2 C9 2.0(9) . . . . ?
C18 C17 N2 C9 179.6(5) . . . . ?
N1 C8 N3 C17 -4.2(9) . . . . ?
C7 C8 N3 C17 175.6(5) . . . . ?
N2 C17 N3 C8 2.2(8) . . . . ?
C18 C17 N3 C8 -175.4(5) . . . . ?
N6 C33 N4 C32 -0.2(8) . . . . ?
C34 C33 N4 C32 -179.1(5) . . . . ?
N5 C32 N4 C33 2.2(8) . . . . ?
C31 C32 N4 C33 -178.8(5) . . . . ?
N4 C32 N5 C41 -2.2(8) . . . . ?
C31 C32 N5 C41 178.8(5) . . . . ?
N6 C41 N5 C32 0.2(9) . . . . ?
C42 C41 N5 C32 179.3(5) . . . . ?
N4 C33 N6 C41 -1.5(8) . . . . ?
C34 C33 N6 C41 177.4(5) . . . . ?
N5 C41 N6 C33 1.5(9) . . . . ?
C42 C41 N6 C33 -177.6(5) . . . . ?
O2 C1 O1 Nd1 1.7(6) . . . . ?
C2 C1 O1 Nd1 -178.3(5) . . . . ?
O13 Nd1 O1 C1 -157.4(4) . . . . ?
O15 Nd1 O1 C1 57.7(4) . . . . ?
O14 Nd1 O1 C1 -85.1(4) . . . . ?
O2 Nd1 O1 C1 -0.9(3) . . . . ?
O11 Nd1 O1 C1 135.1(3) 1_556 . . . ?
O7 Nd1 O1 C1 -23.0(4) . . . . ?
O8 Nd1 O1 C1 -84.8(5) . . . . ?
O12 Nd1 O1 C1 128.4(4) 1_556 . . . ?
C25 Nd1 O1 C1 -41.5(5) . . . . ?
C48 Nd1 O1 C1 134.8(3) 1_556 . . . ?
O1 C1 O2 Nd1 -1.8(7) . . . . ?
C2 C1 O2 Nd1 178.2(4) . . . . ?
O13 Nd1 O2 C1 34.4(5) . . . . ?
O15 Nd1 O2 C1 -118.8(4) . . . . ?
O14 Nd1 O2 C1 86.1(4) . . . . ?
O11 Nd1 O2 C1 -95.1(4) 1_556 . . . ?
O7 Nd1 O2 C1 161.4(4) . . . . ?
O8 Nd1 O2 C1 157.0(4) . . . . ?
O12 Nd1 O2 C1 -49.7(4) 1_556 . . . ?
O1 Nd1 O2 C1 0.9(3) . . . . ?
C25 Nd1 O2 C1 157.8(4) . . . . ?
C48 Nd1 O2 C1 -63.3(5) 1_556 . . . ?
O4 C16 O3 Nd2 13.9(6) . . . 1_556 ?
C15 C16 O3 Nd2 -166.4(4) . . . 1_556 ?
O3 C16 O4 Nd2 -13.9(6) . . . 1_556 ?
C15 C16 O4 Nd2 166.3(4) . . . 1_556 ?
O6 C24 O5 Nd2 -0.3(6) . . . . ?
C23 C24 O5 Nd2 -179.4(4) . . . . ?
O16 Nd2 O5 C24 75.0(3) . . . . ?
O17 Nd2 O5 C24 142.5(3) . . . . ?
O18 Nd2 O5 C24 -74.5(3) . . . . ?
O4 Nd2 O5 C24 62.4(6) 1_554 . . . ?
O10 Nd2 O5 C24 -139.4(3) 1_344 . . . ?
O3 Nd2 O5 C24 4.5(4) 1_554 . . . ?
O9 Nd2 O5 C24 -150.1(3) 1_344 . . . ?
O6 Nd2 O5 C24 0.2(3) . . . . ?
C16 Nd2 O5 C24 23.4(4) 1_554 . . . ?
C40 Nd2 O5 C24 -145.6(3) 1_344 . . . ?
O5 C24 O6 Nd2 0.3(5) . . . . ?
C23 C24 O6 Nd2 179.4(5) . . . . ?
O16 Nd2 O6 C24 -92.4(3) . . . . ?
O17 Nd2 O6 C24 -59.0(4) . . . . ?
O18 Nd2 O6 C24 93.3(3) . . . . ?
O5 Nd2 O6 C24 -0.2(3) . . . . ?
O4 Nd2 O6 C24 -161.7(3) 1_554 . . . ?
O10 Nd2 O6 C24 93.7(4) 1_344 . . . ?
O3 Nd2 O6 C24 -176.2(4) 1_554 . . . ?
O9 Nd2 O6 C24 32.5(4) 1_344 . . . ?
C16 Nd2 O6 C24 -166.2(3) 1_554 . . . ?
C40 Nd2 O6 C24 54.4(4) 1_344 . . . ?
O8 C25 O7 Nd1 -7.0(7) . . . . ?
C26 C25 O7 Nd1 172.5(5) . . . . ?
O13 Nd1 O7 C25 -38.5(5) . . . . ?
O15 Nd1 O7 C25 110.8(4) . . . . ?
O14 Nd1 O7 C25 -88.7(4) . . . . ?
O2 Nd1 O7 C25 -171.6(4) . . . . ?
O11 Nd1 O7 C25 45.4(4) 1_556 . . . ?
O8 Nd1 O7 C25 3.8(4) . . . . ?
O12 Nd1 O7 C25 93.2(4) 1_556 . . . ?
O1 Nd1 O7 C25 -153.9(4) . . . . ?
C48 Nd1 O7 C25 58.0(5) 1_556 . . . ?
C1 Nd1 O7 C25 -163.7(4) . . . . ?
O7 C25 O8 Nd1 7.0(7) . . . . ?
C26 C25 O8 Nd1 -172.5(5) . . . . ?
O13 Nd1 O8 C25 144.1(4) . . . . ?
O15 Nd1 O8 C25 -72.3(4) . . . . ?
O14 Nd1 O8 C25 71.4(4) . . . . ?
O2 Nd1 O8 C25 1.6(5) . . . . ?
O11 Nd1 O8 C25 -142.9(4) 1_556 . . . ?
O7 Nd1 O8 C25 -3.7(4) . . . . ?
O12 Nd1 O8 C25 -147.5(4) 1_556 . . . ?
O1 Nd1 O8 C25 71.1(6) . . . . ?
C48 Nd1 O8 C25 -148.3(4) 1_556 . . . ?
C1 Nd1 O8 C25 19.3(6) . . . . ?
O10 C40 O9 Nd2 -2.1(6) . . . 1_766 ?
C39 C40 O9 Nd2 -179.9(4) . . . 1_766 ?
O9 C40 O10 Nd2 2.1(6) . . . 1_766 ?
C39 C40 O10 Nd2 179.9(4) . . . 1_766 ?
O12 C48 O11 Nd1 -14.0(6) . . . 1_554 ?
C47 C48 O11 Nd1 163.7(4) . . . 1_554 ?
O11 C48 O12 Nd1 13.7(6) . . . 1_554 ?
C47 C48 O12 Nd1 -164.0(4) . . . 1_554 ?
O15 Nd1 O13 S1 128.1(5) . . . . ?
O14 Nd1 O13 S1 -58.5(5) . . . . ?
O2 Nd1 O13 S1 -4.6(7) . . . . ?
O11 Nd1 O13 S1 147.5(6) 1_556 . . . ?
O7 Nd1 O13 S1 -108.9(5) . . . . ?
O8 Nd1 O13 S1 -140.5(5) . . . . ?
O12 Nd1 O13 S1 93.8(5) 1_556 . . . ?
O1 Nd1 O13 S1 20.8(5) . . . . ?
C25 Nd1 O13 S1 -125.1(5) . . . . ?
C48 Nd1 O13 S1 120.4(6) 1_556 . . . ?
C1 Nd1 O13 S1 10.4(6) . . . . ?
O13 Nd1 O14 C51 170.8(13) . . . . ?
O15 Nd1 O14 C51 -15.8(15) . . . . ?
O2 Nd1 O14 C51 27.2(12) . . . . ?
O11 Nd1 O14 C51 -151.8(11) 1_556 . . . ?
O7 Nd1 O14 C51 -48.8(12) . . . . ?
O8 Nd1 O14 C51 -100.7(13) . . . . ?
O12 Nd1 O14 C51 129.8(12) 1_556 . . . ?
O1 Nd1 O14 C51 79.2(13) . . . . ?
C25 Nd1 O14 C51 -75.4(13) . . . . ?
C48 Nd1 O14 C51 169.1(11) 1_556 . . . ?
C1 Nd1 O14 C51 53.1(13) . . . . ?
O13 Nd1 O15 S3 26.1(6) . . . . ?
O14 Nd1 O15 S3 -143.3(4) . . . . ?
O2 Nd1 O15 S3 172.7(4) . . . . ?
O11 Nd1 O15 S3 6.7(3) 1_556 . . . ?
O7 Nd1 O15 S3 -110.9(4) . . . . ?
O8 Nd1 O15 S3 -62.7(4) . . . . ?
O12 Nd1 O15 S3 60.2(4) 1_556 . . . ?
O1 Nd1 O15 S3 129.2(4) . . . . ?
C25 Nd1 O15 S3 -87.1(4) . . . . ?
C48 Nd1 O15 S3 33.5(4) 1_556 . . . ?
C1 Nd1 O15 S3 150.7(4) . . . . ?
O17 Nd2 O16 S4 -153.5(5) . . . . ?
O18 Nd2 O16 S4 11.5(6) . . . . ?
O5 Nd2 O16 S4 -49.1(4) . . . . ?
O4 Nd2 O16 S4 127.0(4) 1_554 . . . ?
O10 Nd2 O16 S4 177.1(3) 1_344 . . . ?
O3 Nd2 O16 S4 75.2(4) 1_554 . . . ?
O9 Nd2 O16 S4 -109.7(4) 1_344 . . . ?
O6 Nd2 O16 S4 2.2(4) . . . . ?
C16 Nd2 O16 S4 101.4(4) 1_554 . . . ?
C40 Nd2 O16 S4 -142.3(4) 1_344 . . . ?
C24 Nd2 O16 S4 -23.8(4) . . . . ?
O16 Nd2 O17 S5 -88.6(5) . . . . ?
O18 Nd2 O17 S5 105.8(5) . . . . ?
O5 Nd2 O17 S5 -164.5(4) . . . . ?
O4 Nd2 O17 S5 -2.8(4) 1_554 . . . ?
O10 Nd2 O17 S5 72.2(5) 1_344 . . . ?
O3 Nd2 O17 S5 -27.6(5) 1_554 . . . ?
O9 Nd2 O17 S5 126.1(5) 1_344 . . . ?
O6 Nd2 O17 S5 -122.5(4) . . . . ?
C16 Nd2 O17 S5 -17.2(5) 1_554 . . . ?
C40 Nd2 O17 S5 98.9(5) 1_344 . . . ?
C24 Nd2 O17 S5 -147.2(4) . . . . ?
O16 Nd2 O18 S6 -140.7(3) . . . . ?
O17 Nd2 O18 S6 15.3(5) . . . . ?
O5 Nd2 O18 S6 -80.5(3) . . . . ?
O4 Nd2 O18 S6 112.7(3) 1_554 . . . ?
O10 Nd2 O18 S6 48.9(3) 1_344 . . . ?
O3 Nd2 O18 S6 157.4(3) 1_554 . . . ?
O9 Nd2 O18 S6 -4.8(3) 1_344 . . . ?
O6 Nd2 O18 S6 -131.4(3) . . . . ?
C16 Nd2 O18 S6 137.6(3) 1_554 . . . ?
C40 Nd2 O18 S6 22.1(3) 1_344 . . . ?
C24 Nd2 O18 S6 -105.6(3) . . . . ?
Nd1 O13 S1 C50 165.3(6) . . . . ?
Nd1 O13 S1 C49 -100.0(8) . . . . ?
Nd1 O15 S3 C54 -176.4(4) . . . . ?
Nd1 O15 S3 C53 82.1(5) . . . . ?
Nd2 O16 S4 C55 -78.8(5) . . . . ?
Nd2 O16 S4 C56 174.5(4) . . . . ?
Nd2 O17 S5 C57 -53.9(6) . . . . ?
Nd2 O17 S5 C58 52.4(6) . . . . ?
Nd2 O18 S6 C59 -174.6(4) . . . . ?
Nd2 O18 S6 C60 81.9(4) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 1.000 1.000 694.6 40.1
2 0.184 0.903 0.904 7.0 0.2
3 0.816 0.097 0.096 7.6 0.5
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         4.049
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.149
####################################################################### 
# 
# 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_gd
_database_code_depnum_ccdc_archive 'CCDC 1470936'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H58 Gd2 N6 O18 S5'
_chemical_formula_weight         1613.91

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'
Gd Gd -0.1653 3.9035 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0579(7)
_cell_length_b                   16.2365(7)
_cell_length_c                   17.1282(8)
_cell_angle_alpha                109.6540(10)
_cell_angle_beta                 111.3560(10)
_cell_angle_gamma                96.9450(10)
_cell_volume                     3762.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2879
_cell_measurement_theta_min      1.28
_cell_measurement_theta_max      25.49

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_T_max  0.6850
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27441
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         28.35
_reflns_number_total             18557
_reflns_number_gt                13467
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1199P)²+0.0000P] 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_number_reflns         18557
_refine_ls_number_parameters     822
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1931
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.690519(18) 0.19346(2) 1.394021(19) 0.03024(10) Uani 1 1 d . . .
Gd2 Gd -0.310159(17) -0.322214(19) 0.362797(18) 0.02662(9) Uani 1 1 d . . .
S1 S 0.76398(17) 0.01575(16) 1.45927(19) 0.0781(8) Uani 1 1 d U . .
S3 S 0.68927(14) 0.42286(13) 1.50521(13) 0.0492(4) Uani 1 1 d U . .
S4 S -0.07049(12) -0.32717(15) 0.46360(14) 0.0507(5) Uani 1 1 d U . .
S5 S -0.35139(17) -0.55482(15) 0.18934(19) 0.0741(7) Uani 1 1 d U . .
S6 S -0.47343(11) -0.21901(12) 0.42009(12) 0.0425(4) Uani 1 1 d U . .
O1 O 0.5462(3) 0.0744(4) 1.3603(3) 0.0480(12) Uani 1 1 d . . .
O2 O 0.5325(3) 0.1575(4) 1.2810(4) 0.0543(14) Uani 1 1 d . . .
O3 O -0.2245(3) -0.2016(3) 1.3401(3) 0.0417(11) Uani 1 1 d . . .
O4 O -0.2955(3) -0.3322(4) 1.2207(3) 0.0482(12) Uani 1 1 d . . .
O5 O -0.2708(3) -0.3216(3) 0.5146(3) 0.0336(9) Uani 1 1 d . . .
O6 O -0.1838(3) -0.2006(3) 0.5244(3) 0.0374(10) Uani 1 1 d . . .
O7 O 0.7014(3) 0.2470(4) 1.2783(4) 0.0506(13) Uani 1 1 d . . .
O8 O 0.8340(3) 0.2524(4) 1.3819(3) 0.0539(14) Uani 1 1 d . . .
O9 O 1.5430(3) 0.5971(3) 1.3546(3) 0.0320(9) Uani 1 1 d . . .
O10 O 1.5315(3) 0.6320(3) 1.2388(3) 0.0351(9) Uani 1 1 d . . .
O11 O 0.8061(3) 0.3010(3) 0.5493(3) 0.0343(9) Uani 1 1 d . . .
O12 O 0.6793(3) 0.2243(3) 0.5433(3) 0.0391(10) Uani 1 1 d . . .
O13 O 0.7802(3) 0.1105(4) 1.4611(4) 0.0541(13) Uani 1 1 d . . .
O14 O 0.6826(5) 0.0647(4) 1.2674(4) 0.0689(16) Uani 1 1 d U . .
H14A H 0.7052 0.0261 1.2943 0.083 Uiso 1 1 calc R . .
O15 O 0.6460(3) 0.3322(3) 1.4258(3) 0.0479(12) Uani 1 1 d . . .
O16 O -0.1664(3) -0.3591(4) 0.3889(3) 0.0479(12) Uani 1 1 d . . .
O17 O -0.3400(3) -0.4832(3) 0.2805(4) 0.0520(13) Uani 1 1 d . . .
O18 O -0.3790(3) -0.2057(3) 0.4176(3) 0.0408(10) Uani 1 1 d . . .
N1 N 0.0596(3) -0.1083(4) 1.1317(3) 0.0342(11) Uani 1 1 d . . .
N2 N -0.0759(3) -0.1737(4) 0.9909(3) 0.0328(11) Uani 1 1 d . . .
N3 N 0.0635(3) -0.0925(4) 1.0001(3) 0.0332(11) Uani 1 1 d . . .
N4 N 1.0632(3) 0.3982(4) 1.1511(3) 0.0322(11) Uani 1 1 d . . .
N5 N 0.9188(3) 0.3378(4) 1.0176(3) 0.0322(11) Uani 1 1 d . . .
N6 N 1.0543(3) 0.4068(4) 1.0131(3) 0.0319(11) Uani 1 1 d . . .
C1 C 0.4985(4) 0.0965(5) 1.2994(4) 0.0371(14) Uani 1 1 d U . .
C2 C 0.3945(4) 0.0505(4) 1.2450(4) 0.0340(13) Uani 1 1 d U . .
C3 C 0.3488(4) -0.0091(5) 1.2682(5) 0.0439(16) Uani 1 1 d . . .
H3 H 0.3820 -0.0218 1.3178 0.053 Uiso 1 1 calc R . .
C4 C 0.3427(4) 0.0693(5) 1.1701(5) 0.0474(18) Uani 1 1 d . . .
H4 H 0.3725 0.1095 1.1543 0.057 Uiso 1 1 calc R . .
C5 C 0.2569(4) -0.0480(5) 1.2193(5) 0.0424(16) Uani 1 1 d . . .
H5 H 0.2270 -0.0863 1.2368 0.051 Uiso 1 1 calc R . .
C6 C 0.2488(5) 0.0292(6) 1.1200(5) 0.0502(18) Uani 1 1 d . . .
H6 H 0.2145 0.0428 1.0714 0.060 Uiso 1 1 calc R . .
C7 C 0.2055(4) -0.0328(4) 1.1435(4) 0.0321(13) Uani 1 1 d . . .
C8 C 0.1039(4) -0.0804(4) 1.0886(4) 0.0289(12) Uani 1 1 d . . .
C9 C -0.0300(4) -0.1521(4) 1.0804(4) 0.0299(12) Uani 1 1 d . . .
C10 C -0.0826(4) -0.1807(4) 1.1268(4) 0.0306(12) Uani 1 1 d . . .
C11 C -0.0544(4) -0.1349(5) 1.2180(4) 0.0408(16) Uani 1 1 d . . .
H11 H 0.0001 -0.0874 1.2518 0.049 Uiso 1 1 calc R . .
C12 C -0.1609(4) -0.2537(5) 1.0780(4) 0.0436(16) Uani 1 1 d . . .
H12 H -0.1814 -0.2863 1.0151 0.052 Uiso 1 1 calc R . .
C13 C -0.1042(5) -0.1566(5) 1.2627(4) 0.0453(17) Uani 1 1 d . . .
H13 H -0.0844 -0.1227 1.3253 0.054 Uiso 1 1 calc R . .
C14 C -0.2081(5) -0.2779(5) 1.1223(5) 0.0445(16) Uani 1 1 d . . .
H14 H -0.2588 -0.3295 1.0893 0.053 Uiso 1 1 calc R . .
C15 C -0.1835(4) -0.2290(4) 1.2139(4) 0.0320(13) Uani 1 1 d . . .
C16 C -0.2380(4) -0.2561(5) 1.2614(4) 0.0336(13) Uani 1 1 d . . .
C17 C -0.0264(4) -0.1423(4) 0.9534(4) 0.0302(12) Uani 1 1 d . . .
C18 C -0.0738(4) -0.1632(4) 0.8542(4) 0.0298(12) Uani 1 1 d . . .
C19 C -0.1588(4) -0.2307(5) 0.8003(4) 0.0433(16) Uani 1 1 d . . .
H19 H -0.1859 -0.2596 0.8273 0.052 Uiso 1 1 calc R . .
C20 C -0.0348(4) -0.1219(5) 0.8122(4) 0.0380(15) Uani 1 1 d . . .
H20 H 0.0217 -0.0770 0.8474 0.046 Uiso 1 1 calc R . .
C21 C -0.2029(4) -0.2544(5) 0.7059(4) 0.0389(15) Uani 1 1 d . . .
H21 H -0.2604 -0.2977 0.6707 0.047 Uiso 1 1 calc R . .
C22 C -0.0795(4) -0.1468(5) 0.7169(4) 0.0443(17) Uani 1 1 d . . .
H22 H -0.0533 -0.1178 0.6895 0.053 Uiso 1 1 calc R . .
C23 C -0.1630(4) -0.2150(4) 0.6641(4) 0.0303(12) Uani 1 1 d . . .
C24 C -0.2083(4) -0.2474(4) 0.5603(4) 0.0315(12) Uani 1 1 d . . .
C25 C 0.7886(4) 0.2612(5) 1.3105(4) 0.0380(15) Uani 1 1 d . . .
C26 C 0.8363(4) 0.2855(5) 1.2564(4) 0.0371(14) Uani 1 1 d . . .
C27 C 0.9315(4) 0.3185(5) 1.2961(4) 0.0453(18) Uani 1 1 d . . .
H27 H 0.9664 0.3250 1.3558 0.054 Uiso 1 1 calc R . .
C28 C 0.7848(5) 0.2723(6) 1.1675(5) 0.0500(19) Uani 1 1 d . . .
H28 H 0.7203 0.2498 1.1409 0.060 Uiso 1 1 calc R . .
C29 C 0.9763(4) 0.3424(5) 1.2472(4) 0.0402(16) Uani 1 1 d . . .
H29 H 1.0406 0.3670 1.2754 0.048 Uiso 1 1 calc R . .
C30 C 0.8290(4) 0.2928(6) 1.1166(4) 0.0471(19) Uani 1 1 d . . .
H30 H 0.7941 0.2819 1.0555 0.057 Uiso 1 1 calc R . .
C31 C 0.9258(4) 0.3297(4) 1.1576(4) 0.0317(13) Uani 1 1 d . . .
C32 C 0.9710(3) 0.3569(4) 1.1058(4) 0.0279(12) Uani 1 1 d . . .
C33 C 1.1008(3) 0.4223(4) 1.1012(4) 0.0289(12) Uani 1 1 d . . .
C34 C 1.2026(4) 0.4664(4) 1.1463(4) 0.0292(12) Uani 1 1 d . . .
C35 C 1.2565(4) 0.4794(5) 1.2360(4) 0.0416(16) Uani 1 1 d . . .
H35 H 1.2290 0.4602 1.2685 0.050 Uiso 1 1 calc R . .
C36 C 1.2433(4) 0.4953(5) 1.0981(4) 0.0352(14) Uani 1 1 d . . .
H36 H 1.2072 0.4865 1.0379 0.042 Uiso 1 1 calc R . .
C37 C 1.3509(4) 0.5206(5) 1.2770(4) 0.0428(16) Uani 1 1 d . . .
H37 H 1.3867 0.5287 1.3370 0.051 Uiso 1 1 calc R . .
C38 C 1.3400(3) 0.5384(4) 1.1406(4) 0.0324(13) Uani 1 1 d U . .
H38 H 1.3680 0.5587 1.1090 0.039 Uiso 1 1 calc R . .
C39 C 1.3926(3) 0.5499(4) 1.2305(4) 0.0302(12) Uani 1 1 d . . .
C40 C 1.4959(3) 0.5955(4) 1.2780(4) 0.0275(11) Uani 1 1 d . . .
C41 C 0.9634(4) 0.3641(4) 0.9739(4) 0.0303(12) Uani 1 1 d . . .
C42 C 0.9105(4) 0.3440(5) 0.8757(4) 0.0321(13) Uani 1 1 d . . .
C43 C 0.8157(4) 0.2995(5) 0.8297(4) 0.0383(15) Uani 1 1 d . . .
H43 H 0.7852 0.2836 0.8617 0.046 Uiso 1 1 calc R . .
C44 C 0.9535(4) 0.3687(6) 0.8284(4) 0.0456(18) Uani 1 1 d . . .
H44 H 1.0162 0.4008 0.8589 0.055 Uiso 1 1 calc R . .
C45 C 0.7663(4) 0.2787(5) 0.7377(4) 0.0350(14) Uani 1 1 d . . .
H45 H 0.7027 0.2502 0.7079 0.042 Uiso 1 1 calc R . .
C46 C 0.9045(4) 0.3466(6) 0.7349(4) 0.0474(19) Uani 1 1 d . . .
H46 H 0.9350 0.3633 0.7033 0.057 Uiso 1 1 calc R . .
C47 C 0.8128(4) 0.3009(4) 0.6893(4) 0.0295(12) Uani 1 1 d . . .
C48 C 0.7615(4) 0.2748(4) 0.5873(4) 0.0284(11) Uani 1 1 d . . .
C49 C 0.7571(11) 0.0304(10) 1.5669(10) 0.131(5) Uani 1 1 d U . .
H49A H 0.8118 0.0755 1.6176 0.197 Uiso 1 1 calc R . .
H49B H 0.7530 -0.0264 1.5731 0.197 Uiso 1 1 calc R . .
H49C H 0.7030 0.0499 1.5668 0.197 Uiso 1 1 calc R . .
C50 C 0.8749(7) -0.0009(7) 1.4946(9) 0.093(3) Uani 1 1 d U . .
H50A H 0.9021 0.0084 1.4558 0.140 Uiso 1 1 calc R . .
H50B H 0.8702 -0.0619 1.4904 0.140 Uiso 1 1 calc R . .
H50C H 0.9133 0.0415 1.5571 0.140 Uiso 1 1 calc R . .
C51 C 0.6621(9) 0.0175(9) 1.1757(8) 0.115(4) Uani 1 1 d U . .
H51A H 0.6212 0.0424 1.1393 0.173 Uiso 1 1 calc R . .
H51B H 0.6324 -0.0456 1.1562 0.173 Uiso 1 1 calc R . .
H51C H 0.7187 0.0228 1.1682 0.173 Uiso 1 1 calc R . .
C53 C 0.7748(6) 0.4780(6) 1.4828(7) 0.072(3) Uani 1 1 d U . .
H53A H 0.8233 0.4479 1.4881 0.108 Uiso 1 1 calc R . .
H53B H 0.8008 0.5404 1.5266 0.108 Uiso 1 1 calc R . .
H53C H 0.7467 0.4754 1.4218 0.108 Uiso 1 1 calc R . .
C54 C 0.6080(6) 0.4839(6) 1.4791(6) 0.061(2) Uani 1 1 d U . .
H54A H 0.5959 0.4841 1.4200 0.091 Uiso 1 1 calc R . .
H54B H 0.6325 0.5453 1.5251 0.091 Uiso 1 1 calc R . .
H54C H 0.5513 0.4556 1.4780 0.091 Uiso 1 1 calc R . .
C55 C -0.0106(5) -0.2361(6) 0.4560(7) 0.069(2) Uani 1 1 d U . .
H55A H -0.0134 -0.2546 0.3954 0.103 Uiso 1 1 calc R . .
H55B H 0.0532 -0.2163 0.5005 0.103 Uiso 1 1 calc R . .
H55C H -0.0384 -0.1869 0.4677 0.103 Uiso 1 1 calc R . .
C56 C -0.0150(5) -0.4118(6) 0.4233(7) 0.065(2) Uani 1 1 d U . .
H56A H -0.0335 -0.4642 0.4335 0.097 Uiso 1 1 calc R . .
H56B H 0.0514 -0.3869 0.4561 0.097 Uiso 1 1 calc R . .
H56C H -0.0334 -0.4292 0.3587 0.097 Uiso 1 1 calc R . .
C57 C -0.4381(8) -0.5419(8) 0.0988(8) 0.098(4) Uani 1 1 d U . .
H57A H -0.4961 -0.5520 0.1031 0.146 Uiso 1 1 calc R . .
H57B H -0.4449 -0.5853 0.0409 0.146 Uiso 1 1 calc R . .
H57C H -0.4205 -0.4814 0.1029 0.146 Uiso 1 1 calc R . .
C58 C -0.2460(9) -0.5225(9) 0.1723(9) 0.115(4) Uani 1 1 d U . .
H58A H -0.2396 -0.4633 0.1715 0.172 Uiso 1 1 calc R . .
H58B H -0.2523 -0.5662 0.1149 0.172 Uiso 1 1 calc R . .
H58C H -0.1920 -0.5215 0.2217 0.172 Uiso 1 1 calc R . .
C59 C -0.4891(6) -0.1083(6) 0.4567(7) 0.065(2) Uani 1 1 d U . .
H59A H -0.4353 -0.0678 0.5120 0.098 Uiso 1 1 calc R . .
H59B H -0.5432 -0.1106 0.4685 0.098 Uiso 1 1 calc R . .
H59C H -0.4972 -0.0866 0.4095 0.098 Uiso 1 1 calc R . .
C60 C -0.4564(5) -0.2376(6) 0.5201(5) 0.0533(18) Uani 1 1 d U . .
H60A H -0.4336 -0.2900 0.5168 0.080 Uiso 1 1 calc R . .
H60B H -0.5145 -0.2475 0.5243 0.080 Uiso 1 1 calc R . .
H60C H -0.4119 -0.1852 0.5733 0.080 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O13 2.348(5) . ?
Gd1 O15 2.393(5) . ?
Gd1 O14 2.403(6) . ?
Gd1 O2 2.415(5) . ?
Gd1 O11 2.463(4) 1_556 ?
Gd1 O7 2.468(4) . ?
Gd1 O8 2.493(4) . ?
Gd1 O12 2.513(4) 1_556 ?
Gd1 O1 2.575(4) . ?
Gd1 C48 2.820(6) 1_556 ?
Gd1 C25 2.832(6) . ?
Gd1 C1 2.843(6) . ?
Gd2 O16 2.378(4) . ?
Gd2 O18 2.397(4) . ?
Gd2 O17 2.403(5) . ?
Gd2 O5 2.439(4) . ?
Gd2 O10 2.465(4) 1_344 ?
Gd2 O3 2.476(4) 1_554 ?
Gd2 O4 2.484(5) 1_554 ?
Gd2 O9 2.487(4) 1_344 ?
Gd2 O6 2.635(4) . ?
Gd2 C16 2.816(5) 1_554 ?
Gd2 C40 2.826(5) 1_344 ?
Gd2 C24 2.885(6) . ?
S1 O13 1.517(6) . ?
S1 C50 1.748(10) . ?
S1 C49 1.824(13) . ?
S3 O15 1.490(5) . ?
S3 C54 1.751(8) . ?
S3 C53 1.775(9) . ?
S4 O16 1.484(5) . ?
S4 C55 1.735(9) . ?
S4 C56 1.807(8) . ?
S5 O17 1.530(6) . ?
S5 C57 1.763(11) . ?
S5 C58 1.863(12) . ?
S6 O18 1.524(4) . ?
S6 C60 1.767(7) . ?
S6 C59 1.776(8) . ?
O1 C1 1.241(8) . ?
O2 C1 1.259(8) . ?
O3 C16 1.258(8) . ?
O3 Gd2 2.476(4) 1_556 ?
O4 C16 1.241(8) . ?
O4 Gd2 2.484(5) 1_556 ?
O5 C24 1.255(7) . ?
O6 C24 1.236(7) . ?
O7 C25 1.262(7) . ?
O8 C25 1.241(8) . ?
O9 C40 1.243(7) . ?
O9 Gd2 2.487(4) 1_766 ?
O10 C40 1.262(7) . ?
O10 Gd2 2.465(4) 1_766 ?
O11 C48 1.252(7) . ?
O11 Gd1 2.463(4) 1_554 ?
O12 C48 1.257(7) . ?
O12 Gd1 2.513(4) 1_554 ?
O14 C51 1.384(13) . ?
O14 H14A 0.9300 . ?
N1 C9 1.327(7) . ?
N1 C8 1.336(7) . ?
N2 C9 1.330(7) . ?
N2 C17 1.341(7) . ?
N3 C8 1.345(7) . ?
N3 C17 1.350(7) . ?
N4 C33 1.340(7) . ?
N4 C32 1.348(7) . ?
N5 C32 1.335(7) . ?
N5 C41 1.336(7) . ?
N6 C33 1.333(7) . ?
N6 C41 1.339(7) . ?
C1 C2 1.521(8) . ?
C2 C3 1.390(8) . ?
C2 C4 1.407(9) . ?
C3 C5 1.340(9) . ?
C3 H3 0.9300 . ?
C4 C6 1.370(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.384(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.494(7) . ?
C9 C10 1.484(7) . ?
C10 C11 1.350(8) . ?
C10 C12 1.375(8) . ?
C11 C13 1.382(8) . ?
C11 H11 0.9300 . ?
C12 C14 1.362(8) . ?
C12 H12 0.9300 . ?
C13 C15 1.380(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.513(7) . ?
C16 Gd2 2.816(5) 1_556 ?
C17 C18 1.479(7) . ?
C18 C20 1.383(8) . ?
C18 C19 1.399(8) . ?
C19 C21 1.395(8) . ?
C19 H19 0.9300 . ?
C20 C22 1.404(8) . ?
C20 H20 0.9300 . ?
C21 C23 1.370(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.517(8) . ?
C25 C26 1.513(7) . ?
C26 C28 1.367(9) . ?
C26 C27 1.373(8) . ?
C27 C29 1.400(8) . ?
C27 H27 0.9300 . ?
C28 C30 1.402(8) . ?
C28 H28 0.9300 . ?
C29 C31 1.377(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.471(7) . ?
C33 C34 1.485(7) . ?
C34 C36 1.382(8) . ?
C34 C35 1.387(8) . ?
C35 C37 1.379(8) . ?
C35 H35 0.9300 . ?
C36 C38 1.415(7) . ?
C36 H36 0.9300 . ?
C37 C39 1.369(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.509(7) . ?
C40 Gd2 2.826(5) 1_766 ?
C41 C42 1.477(7) . ?
C42 C44 1.361(8) . ?
C42 C43 1.392(8) . ?
C43 C45 1.376(8) . ?
C43 H43 0.9300 . ?
C44 C46 1.393(8) . ?
C44 H44 0.9300 . ?
C45 C47 1.399(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.355(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.511(7) . ?
C48 Gd1 2.820(6) 1_554 ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

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
O13 Gd1 O15 144.17(18) . . ?
O13 Gd1 O14 74.6(2) . . ?
O15 Gd1 O14 140.81(19) . . ?
O13 Gd1 O2 134.55(18) . . ?
O15 Gd1 O2 73.33(18) . . ?
O14 Gd1 O2 77.9(2) . . ?
O13 Gd1 O11 72.53(18) . 1_556 ?
O15 Gd1 O11 73.37(16) . 1_556 ?
O14 Gd1 O11 138.41(19) . 1_556 ?
O2 Gd1 O11 143.60(18) . 1_556 ?
O13 Gd1 O7 128.26(17) . . ?
O15 Gd1 O7 74.53(18) . . ?
O14 Gd1 O7 72.3(2) . . ?
O2 Gd1 O7 74.10(16) . . ?
O11 Gd1 O7 110.28(17) 1_556 . ?
O13 Gd1 O8 83.33(18) . . ?
O15 Gd1 O8 96.53(19) . . ?
O14 Gd1 O8 79.3(2) . . ?
O2 Gd1 O8 125.93(16) . . ?
O11 Gd1 O8 72.31(15) 1_556 . ?
O7 Gd1 O8 52.35(15) . . ?
O13 Gd1 O12 74.39(18) . 1_556 ?
O15 Gd1 O12 76.41(16) . 1_556 ?
O14 Gd1 O12 137.70(19) . 1_556 ?
O2 Gd1 O12 105.10(16) . 1_556 ?
O11 Gd1 O12 52.52(13) 1_556 1_556 ?
O7 Gd1 O12 149.81(18) . 1_556 ?
O8 Gd1 O12 124.30(15) . 1_556 ?
O13 Gd1 O1 86.94(17) . . ?
O15 Gd1 O1 103.60(18) . . ?
O14 Gd1 O1 77.9(2) . . ?
O2 Gd1 O1 51.98(16) . . ?
O11 Gd1 O1 124.40(14) 1_556 . ?
O7 Gd1 O1 122.50(16) . . ?
O8 Gd1 O1 156.81(19) . . ?
O12 Gd1 O1 72.46(15) 1_556 . ?
O13 Gd1 C48 68.74(19) . 1_556 ?
O15 Gd1 C48 75.84(16) . 1_556 ?
O14 Gd1 C48 143.29(19) . 1_556 ?
O2 Gd1 C48 128.24(18) . 1_556 ?
O11 Gd1 C48 26.32(14) 1_556 1_556 ?
O7 Gd1 C48 134.04(19) . 1_556 ?
O8 Gd1 C48 97.86(16) . 1_556 ?
O12 Gd1 C48 26.47(14) 1_556 1_556 ?
O1 Gd1 C48 98.13(16) . 1_556 ?
O13 Gd1 C25 105.48(19) . . ?
O15 Gd1 C25 86.3(2) . . ?
O14 Gd1 C25 73.0(2) . . ?
O2 Gd1 C25 100.09(18) . . ?
O11 Gd1 C25 92.02(17) 1_556 . ?
O7 Gd1 C25 26.42(16) . . ?
O8 Gd1 C25 25.98(16) . . ?
O12 Gd1 C25 143.58(18) 1_556 . ?
O1 Gd1 C25 143.57(17) . . ?
C48 Gd1 C25 118.30(18) 1_556 . ?
O13 Gd1 C1 111.0(2) . . ?
O15 Gd1 C1 88.46(19) . . ?
O14 Gd1 C1 76.5(2) . . ?
O2 Gd1 C1 26.11(18) . . ?
O11 Gd1 C1 139.64(16) 1_556 . ?
O7 Gd1 C1 98.52(18) . . ?
O8 Gd1 C1 146.95(17) . . ?
O12 Gd1 C1 88.66(16) 1_556 . ?
O1 Gd1 C1 25.88(17) . . ?
C48 Gd1 C1 114.99(17) 1_556 . ?
C25 Gd1 C1 123.10(19) . . ?
O16 Gd2 O18 143.45(17) . . ?
O16 Gd2 O17 70.59(17) . . ?
O18 Gd2 O17 143.98(16) . . ?
O16 Gd2 O5 81.15(16) . . ?
O18 Gd2 O5 82.23(15) . . ?
O17 Gd2 O5 97.10(17) . . ?
O16 Gd2 O10 139.66(16) . 1_344 ?
O18 Gd2 O10 75.37(16) . 1_344 ?
O17 Gd2 O10 76.20(16) . 1_344 ?
O5 Gd2 O10 125.89(13) . 1_344 ?
O16 Gd2 O3 79.10(17) . 1_554 ?
O18 Gd2 O3 82.59(16) . 1_554 ?
O17 Gd2 O3 125.48(17) . 1_554 ?
O5 Gd2 O3 122.02(14) . 1_554 ?
O10 Gd2 O3 103.23(14) 1_344 1_554 ?
O16 Gd2 O4 78.69(17) . 1_554 ?
O18 Gd2 O4 113.64(17) . 1_554 ?
O17 Gd2 O4 77.54(18) . 1_554 ?
O5 Gd2 O4 159.79(16) . 1_554 ?
O10 Gd2 O4 72.25(14) 1_344 1_554 ?
O3 Gd2 O4 52.29(15) 1_554 1_554 ?
O16 Gd2 O9 130.69(16) . 1_344 ?
O18 Gd2 O9 74.32(15) . 1_344 ?
O17 Gd2 O9 70.95(16) . 1_344 ?
O5 Gd2 O9 74.23(13) . 1_344 ?
O10 Gd2 O9 52.56(13) 1_344 1_344 ?
O3 Gd2 O9 149.83(15) 1_554 1_344 ?
O4 Gd2 O9 120.88(14) 1_554 1_344 ?
O16 Gd2 O6 71.97(16) . . ?
O18 Gd2 O6 72.26(15) . . ?
O17 Gd2 O6 133.82(16) . . ?
O5 Gd2 O6 50.91(13) . . ?
O10 Gd2 O6 147.59(15) 1_344 . ?
O3 Gd2 O6 71.15(14) 1_554 . ?
O4 Gd2 O6 119.95(14) 1_554 . ?
O9 Gd2 O6 118.07(14) 1_344 . ?
O16 Gd2 C16 74.38(17) . 1_554 ?
O18 Gd2 C16 101.39(17) . 1_554 ?
O17 Gd2 C16 100.28(19) . 1_554 ?
O5 Gd2 C16 143.04(16) . 1_554 ?
O10 Gd2 C16 90.02(15) 1_344 1_554 ?
O3 Gd2 C16 26.52(17) 1_554 1_554 ?
O4 Gd2 C16 26.13(17) 1_554 1_554 ?
O9 Gd2 C16 142.47(15) 1_344 1_554 ?
O6 Gd2 C16 94.69(16) . 1_554 ?
O16 Gd2 C40 141.47(18) . 1_344 ?
O18 Gd2 C40 73.60(17) . 1_344 ?
O17 Gd2 C40 71.06(17) . 1_344 ?
O5 Gd2 C40 99.99(15) . 1_344 ?
O10 Gd2 C40 26.49(14) 1_344 1_344 ?
O3 Gd2 C40 127.99(16) 1_554 1_344 ?
O4 Gd2 C40 96.66(15) 1_554 1_344 ?
O9 Gd2 C40 26.08(14) 1_344 1_344 ?
O6 Gd2 C40 137.46(15) . 1_344 ?
C16 Gd2 C40 116.43(16) 1_554 1_344 ?
O16 Gd2 C24 75.40(17) . . ?
O18 Gd2 C24 75.59(17) . . ?
O17 Gd2 C24 117.14(18) . . ?
O5 Gd2 C24 25.56(14) . . ?
O10 Gd2 C24 142.18(15) 1_344 . ?
O3 Gd2 C24 96.50(16) 1_554 . ?
O4 Gd2 C24 142.83(15) 1_554 . ?
O9 Gd2 C24 96.26(15) 1_344 . ?
O6 Gd2 C24 25.36(14) . . ?
C16 Gd2 C24 119.18(17) 1_554 . ?
C40 Gd2 C24 120.15(16) 1_344 . ?
O13 S1 C50 104.1(4) . . ?
O13 S1 C49 105.1(5) . . ?
C50 S1 C49 94.5(7) . . ?
O15 S3 C54 103.8(4) . . ?
O15 S3 C53 103.7(4) . . ?
C54 S3 C53 98.4(4) . . ?
O16 S4 C55 107.1(4) . . ?
O16 S4 C56 104.2(4) . . ?
C55 S4 C56 99.5(4) . . ?
O17 S5 C57 108.4(5) . . ?
O17 S5 C58 108.2(5) . . ?
C57 S5 C58 101.3(6) . . ?
O18 S6 C60 106.1(3) . . ?
O18 S6 C59 105.3(3) . . ?
C60 S6 C59 98.8(4) . . ?
C1 O1 Gd1 89.2(4) . . ?
C1 O2 Gd1 96.3(4) . . ?
C16 O3 Gd2 92.0(4) . 1_556 ?
C16 O4 Gd2 92.0(4) . 1_556 ?
C24 O5 Gd2 97.5(3) . . ?
C24 O6 Gd2 88.7(4) . . ?
C25 O7 Gd1 93.1(4) . . ?
C25 O8 Gd1 92.4(3) . . ?
C40 O9 Gd2 92.4(3) . 1_766 ?
C40 O10 Gd2 92.9(3) . 1_766 ?
C48 O11 Gd1 93.0(3) . 1_554 ?
C48 O12 Gd1 90.5(3) . 1_554 ?
S1 O13 Gd1 136.7(3) . . ?
C51 O14 Gd1 152.9(7) . . ?
C51 O14 H14A 103.6 . . ?
Gd1 O14 H14A 103.6 . . ?
S3 O15 Gd1 132.6(3) . . ?
S4 O16 Gd2 138.3(3) . . ?
S5 O17 Gd2 142.4(3) . . ?
S6 O18 Gd2 127.1(3) . . ?
C9 N1 C8 115.3(5) . . ?
C9 N2 C17 115.2(5) . . ?
C8 N3 C17 114.7(5) . . ?
C33 N4 C32 114.7(5) . . ?
C32 N5 C41 115.7(5) . . ?
C33 N6 C41 115.8(5) . . ?
O1 C1 O2 122.5(5) . . ?
O1 C1 C2 120.0(6) . . ?
O2 C1 C2 117.4(6) . . ?
O1 C1 Gd1 64.9(3) . . ?
O2 C1 Gd1 57.6(3) . . ?
C2 C1 Gd1 175.0(5) . . ?
C3 C2 C4 118.9(6) . . ?
C3 C2 C1 121.5(6) . . ?
C4 C2 C1 119.6(5) . . ?
C5 C3 C2 120.1(6) . . ?
C5 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C6 C4 C2 120.8(6) . . ?
C6 C4 H4 119.6 . . ?
C2 C4 H4 119.6 . . ?
C3 C5 C7 121.7(6) . . ?
C3 C5 H5 119.2 . . ?
C7 C5 H5 119.2 . . ?
C4 C6 C7 118.8(6) . . ?
C4 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C5 C7 C6 119.6(5) . . ?
C5 C7 C8 120.0(5) . . ?
C6 C7 C8 120.4(5) . . ?
N1 C8 N3 124.7(5) . . ?
N1 C8 C7 116.9(5) . . ?
N3 C8 C7 118.4(5) . . ?
N1 C9 N2 125.4(5) . . ?
N1 C9 C10 117.0(5) . . ?
N2 C9 C10 117.6(5) . . ?
C11 C10 C12 118.7(5) . . ?
C11 C10 C9 120.3(5) . . ?
C12 C10 C9 121.0(5) . . ?
C10 C11 C13 122.0(6) . . ?
C10 C11 H11 119.0 . . ?
C13 C11 H11 119.0 . . ?
C14 C12 C10 119.7(6) . . ?
C14 C12 H12 120.2 . . ?
C10 C12 H12 120.2 . . ?
C15 C13 C11 119.5(6) . . ?
C15 C13 H13 120.3 . . ?
C11 C13 H13 120.3 . . ?
C12 C14 C15 122.3(6) . . ?
C12 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C13 117.7(5) . . ?
C14 C15 C16 121.5(5) . . ?
C13 C15 C16 120.7(5) . . ?
O4 C16 O3 122.0(5) . . ?
O4 C16 C15 118.3(6) . . ?
O3 C16 C15 119.7(6) . . ?
O4 C16 Gd2 61.8(3) . 1_556 ?
O3 C16 Gd2 61.5(3) . 1_556 ?
C15 C16 Gd2 168.4(4) . 1_556 ?
N2 C17 N3 124.4(5) . . ?
N2 C17 C18 117.8(5) . . ?
N3 C17 C18 117.8(5) . . ?
C20 C18 C19 118.9(5) . . ?
C20 C18 C17 122.4(5) . . ?
C19 C18 C17 118.6(5) . . ?
C21 C19 C18 119.6(5) . . ?
C21 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C20 C22 120.9(5) . . ?
C18 C20 H20 119.6 . . ?
C22 C20 H20 119.6 . . ?
C23 C21 C19 121.3(5) . . ?
C23 C21 H21 119.4 . . ?
C19 C21 H21 119.4 . . ?
C23 C22 C20 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C20 C22 H22 120.2 . . ?
C21 C23 C22 119.6(5) . . ?
C21 C23 C24 120.3(5) . . ?
C22 C23 C24 120.0(5) . . ?
O6 C24 O5 122.9(5) . . ?
O6 C24 C23 120.0(5) . . ?
O5 C24 C23 117.1(5) . . ?
O6 C24 Gd2 65.9(3) . . ?
O5 C24 Gd2 56.9(3) . . ?
C23 C24 Gd2 173.8(4) . . ?
O8 C25 O7 121.9(5) . . ?
O8 C25 C26 120.6(5) . . ?
O7 C25 C26 117.5(6) . . ?
O8 C25 Gd1 61.6(3) . . ?
O7 C25 Gd1 60.5(3) . . ?
C26 C25 Gd1 172.8(5) . . ?
C28 C26 C27 120.2(5) . . ?
C28 C26 C25 120.0(6) . . ?
C27 C26 C25 119.8(5) . . ?
C26 C27 C29 120.3(6) . . ?
C26 C27 H27 119.8 . . ?
C29 C27 H27 119.8 . . ?
C26 C28 C30 120.0(6) . . ?
C26 C28 H28 120.0 . . ?
C30 C28 H28 120.0 . . ?
C31 C29 C27 120.4(6) . . ?
C31 C29 H29 119.8 . . ?
C27 C29 H29 119.8 . . ?
C31 C30 C28 120.1(6) . . ?
C31 C30 H30 119.9 . . ?
C28 C30 H30 119.9 . . ?
C29 C31 C30 118.8(5) . . ?
C29 C31 C32 121.4(5) . . ?
C30 C31 C32 119.8(5) . . ?
N5 C32 N4 124.7(5) . . ?
N5 C32 C31 118.2(5) . . ?
N4 C32 C31 117.0(5) . . ?
N6 C33 N4 124.9(5) . . ?
N6 C33 C34 117.5(5) . . ?
N4 C33 C34 117.5(5) . . ?
C36 C34 C35 120.0(5) . . ?
C36 C34 C33 119.2(5) . . ?
C35 C34 C33 120.8(5) . . ?
C37 C35 C34 120.1(5) . . ?
C37 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C36 C38 119.8(5) . . ?
C34 C36 H36 120.1 . . ?
C38 C36 H36 120.1 . . ?
C39 C37 C35 120.8(6) . . ?
C39 C37 H37 119.6 . . ?
C35 C37 H37 119.6 . . ?
C39 C38 C36 118.9(5) . . ?
C39 C38 H38 120.5 . . ?
C36 C38 H38 120.5 . . ?
C37 C39 C38 120.3(5) . . ?
C37 C39 C40 119.3(5) . . ?
C38 C39 C40 120.4(5) . . ?
O9 C40 O10 122.1(5) . . ?
O9 C40 C39 119.3(5) . . ?
O10 C40 C39 118.6(5) . . ?
O9 C40 Gd2 61.5(3) . 1_766 ?
O10 C40 Gd2 60.6(3) . 1_766 ?
C39 C40 Gd2 178.4(4) . 1_766 ?
N5 C41 N6 124.2(5) . . ?
N5 C41 C42 118.7(5) . . ?
N6 C41 C42 117.0(5) . . ?
C44 C42 C43 118.8(5) . . ?
C44 C42 C41 120.6(5) . . ?
C43 C42 C41 120.6(5) . . ?
C45 C43 C42 121.0(5) . . ?
C45 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C42 C44 C46 120.6(5) . . ?
C42 C44 H44 119.7 . . ?
C46 C44 H44 119.7 . . ?
C43 C45 C47 119.3(5) . . ?
C43 C45 H45 120.3 . . ?
C47 C45 H45 120.3 . . ?
C47 C46 C44 120.7(6) . . ?
C47 C46 H46 119.7 . . ?
C44 C46 H46 119.7 . . ?
C46 C47 C45 119.5(5) . . ?
C46 C47 C48 119.9(5) . . ?
C45 C47 C48 120.6(5) . . ?
O11 C48 O12 122.7(5) . . ?
O11 C48 C47 117.2(5) . . ?
O12 C48 C47 119.9(5) . . ?
O11 C48 Gd1 60.7(3) . 1_554 ?
O12 C48 Gd1 63.0(3) . 1_554 ?
C47 C48 Gd1 165.7(4) . 1_554 ?
S1 C49 H49A 109.5 . . ?
S1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O14 C51 H51A 109.5 . . ?
O14 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O14 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S3 C53 H53A 109.5 . . ?
S3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S3 C54 H54A 109.5 . . ?
S3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
S3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
S4 C55 H55A 109.5 . . ?
S4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S4 C56 H56A 109.5 . . ?
S4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S5 C57 H57A 109.5 . . ?
S5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S5 C58 H58A 109.5 . . ?
S5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S6 C59 H59A 109.5 . . ?
S6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 Gd1 O1 C1 -158.9(4) . . . . ?
O15 Gd1 O1 C1 55.8(4) . . . . ?
O14 Gd1 O1 C1 -84.0(4) . . . . ?
O2 Gd1 O1 C1 0.1(4) . . . . ?
O11 Gd1 O1 C1 134.8(4) 1_556 . . . ?
O7 Gd1 O1 C1 -24.3(5) . . . . ?
O8 Gd1 O1 C1 -93.7(5) . . . . ?
O12 Gd1 O1 C1 126.5(4) 1_556 . . . ?
C48 Gd1 O1 C1 133.1(4) 1_556 . . . ?
C25 Gd1 O1 C1 -46.7(5) . . . . ?
O13 Gd1 O2 C1 30.1(6) . . . . ?
O15 Gd1 O2 C1 -123.2(5) . . . . ?
O14 Gd1 O2 C1 83.8(4) . . . . ?
O11 Gd1 O2 C1 -98.6(5) 1_556 . . . ?
O7 Gd1 O2 C1 158.6(5) . . . . ?
O8 Gd1 O2 C1 150.9(4) . . . . ?
O12 Gd1 O2 C1 -52.7(5) 1_556 . . . ?
O1 Gd1 O2 C1 -0.1(4) . . . . ?
C48 Gd1 O2 C1 -67.3(5) 1_556 . . . ?
C25 Gd1 O2 C1 153.8(4) . . . . ?
O16 Gd2 O5 C24 74.6(4) . . . . ?
O18 Gd2 O5 C24 -72.7(4) . . . . ?
O17 Gd2 O5 C24 143.6(4) . . . . ?
O10 Gd2 O5 C24 -138.3(4) 1_344 . . . ?
O3 Gd2 O5 C24 3.4(4) 1_554 . . . ?
O4 Gd2 O5 C24 70.5(6) 1_554 . . . ?
O9 Gd2 O5 C24 -148.6(4) 1_344 . . . ?
O6 Gd2 O5 C24 0.7(3) . . . . ?
C16 Gd2 O5 C24 25.9(5) 1_554 . . . ?
C40 Gd2 O5 C24 -144.5(4) 1_344 . . . ?
O16 Gd2 O6 C24 -93.9(4) . . . . ?
O18 Gd2 O6 C24 93.7(4) . . . . ?
O17 Gd2 O6 C24 -56.7(4) . . . . ?
O5 Gd2 O6 C24 -0.7(3) . . . . ?
O10 Gd2 O6 C24 96.8(4) 1_344 . . . ?
O3 Gd2 O6 C24 -178.2(4) 1_554 . . . ?
O4 Gd2 O6 C24 -158.7(4) 1_554 . . . ?
O9 Gd2 O6 C24 33.2(4) 1_344 . . . ?
C16 Gd2 O6 C24 -165.8(4) 1_554 . . . ?
C40 Gd2 O6 C24 55.6(4) 1_344 . . . ?
O13 Gd1 O7 C25 -34.6(5) . . . . ?
O15 Gd1 O7 C25 114.0(5) . . . . ?
O14 Gd1 O7 C25 -87.2(5) . . . . ?
O2 Gd1 O7 C25 -169.3(5) . . . . ?
O11 Gd1 O7 C25 48.8(5) 1_556 . . . ?
O8 Gd1 O7 C25 2.7(4) . . . . ?
O12 Gd1 O7 C25 97.8(5) 1_556 . . . ?
O1 Gd1 O7 C25 -149.5(4) . . . . ?
C48 Gd1 O7 C25 62.3(5) 1_556 . . . ?
C1 Gd1 O7 C25 -160.0(4) . . . . ?
O13 Gd1 O8 C25 148.6(5) . . . . ?
O15 Gd1 O8 C25 -67.5(5) . . . . ?
O14 Gd1 O8 C25 73.1(5) . . . . ?
O2 Gd1 O8 C25 6.7(6) . . . . ?
O11 Gd1 O8 C25 -137.7(5) 1_556 . . . ?
O7 Gd1 O8 C25 -2.8(4) . . . . ?
O12 Gd1 O8 C25 -145.5(4) 1_556 . . . ?
O1 Gd1 O8 C25 82.8(6) . . . . ?
C48 Gd1 O8 C25 -144.0(5) 1_556 . . . ?
C1 Gd1 O8 C25 29.8(7) . . . . ?
C50 S1 O13 Gd1 159.2(6) . . . . ?
C49 S1 O13 Gd1 -102.1(7) . . . . ?
O15 Gd1 O13 S1 126.6(5) . . . . ?
O14 Gd1 O13 S1 -60.8(5) . . . . ?
O2 Gd1 O13 S1 -5.9(7) . . . . ?
O11 Gd1 O13 S1 145.0(5) 1_556 . . . ?
O7 Gd1 O13 S1 -112.6(5) . . . . ?
O8 Gd1 O13 S1 -141.5(5) . . . . ?
O12 Gd1 O13 S1 90.1(5) 1_556 . . . ?
O1 Gd1 O13 S1 17.4(5) . . . . ?
C48 Gd1 O13 S1 117.4(5) 1_556 . . . ?
C25 Gd1 O13 S1 -127.8(5) . . . . ?
C1 Gd1 O13 S1 7.7(6) . . . . ?
O13 Gd1 O14 C51 -166.2(16) . . . . ?
O15 Gd1 O14 C51 7.0(17) . . . . ?
O2 Gd1 O14 C51 50.4(16) . . . . ?
O11 Gd1 O14 C51 -127.4(16) 1_556 . . . ?
O7 Gd1 O14 C51 -26.5(16) . . . . ?
O8 Gd1 O14 C51 -80.2(16) . . . . ?
O12 Gd1 O14 C51 149.7(15) 1_556 . . . ?
O1 Gd1 O14 C51 103.7(16) . . . . ?
C48 Gd1 O14 C51 -169.0(15) 1_556 . . . ?
C25 Gd1 O14 C51 -54.2(16) . . . . ?
C1 Gd1 O14 C51 77.1(16) . . . . ?
C54 S3 O15 Gd1 -175.1(4) . . . . ?
C53 S3 O15 Gd1 82.4(5) . . . . ?
O13 Gd1 O15 S3 21.5(6) . . . . ?
O14 Gd1 O15 S3 -147.2(4) . . . . ?
O2 Gd1 O15 S3 168.2(5) . . . . ?
O11 Gd1 O15 S3 3.1(4) 1_556 . . . ?
O7 Gd1 O15 S3 -114.1(4) . . . . ?
O8 Gd1 O15 S3 -66.2(4) . . . . ?
O12 Gd1 O15 S3 57.6(4) 1_556 . . . ?
O1 Gd1 O15 S3 125.4(4) . . . . ?
C48 Gd1 O15 S3 30.3(4) 1_556 . . . ?
C25 Gd1 O15 S3 -90.1(4) . . . . ?
C1 Gd1 O15 S3 146.6(4) . . . . ?
C55 S4 O16 Gd2 -84.1(6) . . . . ?
C56 S4 O16 Gd2 171.1(5) . . . . ?
O18 Gd2 O16 S4 17.4(6) . . . . ?
O17 Gd2 O16 S4 -147.3(5) . . . . ?
O5 Gd2 O16 S4 -46.5(4) . . . . ?
O10 Gd2 O16 S4 176.4(3) 1_344 . . . ?
O3 Gd2 O16 S4 78.7(5) 1_554 . . . ?
O4 Gd2 O16 S4 132.1(5) 1_554 . . . ?
O9 Gd2 O16 S4 -106.7(5) 1_344 . . . ?
O6 Gd2 O16 S4 5.2(4) . . . . ?
C16 Gd2 O16 S4 105.6(5) 1_554 . . . ?
C40 Gd2 O16 S4 -141.4(4) 1_344 . . . ?
C24 Gd2 O16 S4 -21.0(4) . . . . ?
C57 S5 O17 Gd2 -54.3(7) . . . . ?
C58 S5 O17 Gd2 54.7(7) . . . . ?
O16 Gd2 O17 S5 -86.4(5) . . . . ?
O18 Gd2 O17 S5 109.1(5) . . . . ?
O5 Gd2 O17 S5 -164.4(5) . . . . ?
O10 Gd2 O17 S5 70.4(5) 1_344 . . . ?
O3 Gd2 O17 S5 -26.2(6) 1_554 . . . ?
O4 Gd2 O17 S5 -4.1(5) 1_554 . . . ?
O9 Gd2 O17 S5 125.1(5) 1_344 . . . ?
O6 Gd2 O17 S5 -123.9(5) . . . . ?
C16 Gd2 O17 S5 -17.1(5) 1_554 . . . ?
C40 Gd2 O17 S5 97.5(5) 1_344 . . . ?
C24 Gd2 O17 S5 -147.6(5) . . . . ?
C60 S6 O18 Gd2 81.6(4) . . . . ?
C59 S6 O18 Gd2 -174.2(4) . . . . ?
O16 Gd2 O18 S6 -144.2(3) . . . . ?
O17 Gd2 O18 S6 10.8(5) . . . . ?
O5 Gd2 O18 S6 -80.6(3) . . . . ?
O10 Gd2 O18 S6 49.7(3) 1_344 . . . ?
O3 Gd2 O18 S6 155.5(3) 1_554 . . . ?
O4 Gd2 O18 S6 112.5(3) 1_554 . . . ?
O9 Gd2 O18 S6 -4.9(3) 1_344 . . . ?
O6 Gd2 O18 S6 -131.9(4) . . . . ?
C16 Gd2 O18 S6 136.7(3) 1_554 . . . ?
C40 Gd2 O18 S6 22.3(3) 1_344 . . . ?
C24 Gd2 O18 S6 -105.8(3) . . . . ?
Gd1 O1 C1 O2 -0.2(7) . . . . ?
Gd1 O1 C1 C2 -179.0(5) . . . . ?
Gd1 O2 C1 O1 0.2(7) . . . . ?
Gd1 O2 C1 C2 179.1(5) . . . . ?
O13 Gd1 C1 O1 22.7(4) . . . . ?
O15 Gd1 C1 O1 -126.5(4) . . . . ?
O14 Gd1 C1 O1 90.0(4) . . . . ?
O2 Gd1 C1 O1 -179.8(7) . . . . ?
O11 Gd1 C1 O1 -64.7(5) 1_556 . . . ?
O7 Gd1 C1 O1 159.4(4) . . . . ?
O8 Gd1 C1 O1 133.9(4) . . . . ?
O12 Gd1 C1 O1 -50.0(4) 1_556 . . . ?
C48 Gd1 C1 O1 -52.9(4) 1_556 . . . ?
C25 Gd1 C1 O1 149.0(4) . . . . ?
O13 Gd1 C1 O2 -157.5(4) . . . . ?
O15 Gd1 C1 O2 53.3(4) . . . . ?
O14 Gd1 C1 O2 -90.2(5) . . . . ?
O11 Gd1 C1 O2 115.0(4) 1_556 . . . ?
O7 Gd1 C1 O2 -20.8(5) . . . . ?
O8 Gd1 C1 O2 -46.3(6) . . . . ?
O12 Gd1 C1 O2 129.8(4) 1_556 . . . ?
O1 Gd1 C1 O2 179.8(7) . . . . ?
C48 Gd1 C1 O2 126.9(4) 1_556 . . . ?
C25 Gd1 C1 O2 -31.3(5) . . . . ?
O13 Gd1 C1 C2 -167(5) . . . . ?
O15 Gd1 C1 C2 44(5) . . . . ?
O14 Gd1 C1 C2 -100(5) . . . . ?
O2 Gd1 C1 C2 -9(5) . . . . ?
O11 Gd1 C1 C2 106(5) 1_556 . . . ?
O7 Gd1 C1 C2 -30(5) . . . . ?
O8 Gd1 C1 C2 -56(5) . . . . ?
O12 Gd1 C1 C2 120(5) 1_556 . . . ?
O1 Gd1 C1 C2 170(5) . . . . ?
C48 Gd1 C1 C2 118(5) 1_556 . . . ?
C25 Gd1 C1 C2 -41(5) . . . . ?
O1 C1 C2 C3 7.2(10) . . . . ?
O2 C1 C2 C3 -171.6(7) . . . . ?
Gd1 C1 C2 C3 -163(5) . . . . ?
O1 C1 C2 C4 -173.7(7) . . . . ?
O2 C1 C2 C4 7.4(10) . . . . ?
Gd1 C1 C2 C4 16(5) . . . . ?
C4 C2 C3 C5 0.5(11) . . . . ?
C1 C2 C3 C5 179.5(7) . . . . ?
C3 C2 C4 C6 -0.6(12) . . . . ?
C1 C2 C4 C6 -179.7(7) . . . . ?
C2 C3 C5 C7 1.9(12) . . . . ?
C2 C4 C6 C7 -1.4(12) . . . . ?
C3 C5 C7 C6 -4.0(12) . . . . ?
C3 C5 C7 C8 177.6(7) . . . . ?
C4 C6 C7 C5 3.7(12) . . . . ?
C4 C6 C7 C8 -177.9(7) . . . . ?
C9 N1 C8 N3 1.2(10) . . . . ?
C9 N1 C8 C7 -178.5(6) . . . . ?
C17 N3 C8 N1 -4.8(10) . . . . ?
C17 N3 C8 C7 175.0(6) . . . . ?
C5 C7 C8 N1 24.3(9) . . . . ?
C6 C7 C8 N1 -154.1(7) . . . . ?
C5 C7 C8 N3 -155.5(7) . . . . ?
C6 C7 C8 N3 26.1(10) . . . . ?
C8 N1 C9 N2 3.8(10) . . . . ?
C8 N1 C9 C10 -177.4(6) . . . . ?
C17 N2 C9 N1 -4.5(10) . . . . ?
C17 N2 C9 C10 176.7(6) . . . . ?
N1 C9 C10 C11 26.1(9) . . . . ?
N2 C9 C10 C11 -155.0(6) . . . . ?
N1 C9 C10 C12 -154.2(6) . . . . ?
N2 C9 C10 C12 24.6(9) . . . . ?
C12 C10 C11 C13 -3.0(11) . . . . ?
C9 C10 C11 C13 176.6(6) . . . . ?
C11 C10 C12 C14 0.2(11) . . . . ?
C9 C10 C12 C14 -179.5(6) . . . . ?
C10 C11 C13 C15 2.1(12) . . . . ?
C10 C12 C14 C15 3.7(12) . . . . ?
C12 C14 C15 C13 -4.5(11) . . . . ?
C12 C14 C15 C16 178.9(7) . . . . ?
C11 C13 C15 C14 1.6(11) . . . . ?
C11 C13 C15 C16 178.2(6) . . . . ?
Gd2 O4 C16 O3 -13.6(7) 1_556 . . . ?
Gd2 O4 C16 C15 166.9(5) 1_556 . . . ?
Gd2 O3 C16 O4 13.6(7) 1_556 . . . ?
Gd2 O3 C16 C15 -166.8(5) 1_556 . . . ?
C14 C15 C16 O4 12.3(10) . . . . ?
C13 C15 C16 O4 -164.1(7) . . . . ?
C14 C15 C16 O3 -167.3(7) . . . . ?
C13 C15 C16 O3 16.3(9) . . . . ?
C14 C15 C16 Gd2 100(2) . . . 1_556 ?
C13 C15 C16 Gd2 -77(2) . . . 1_556 ?
C9 N2 C17 N3 0.3(10) . . . . ?
C9 N2 C17 C18 -179.4(6) . . . . ?
C8 N3 C17 N2 4.0(9) . . . . ?
C8 N3 C17 C18 -176.3(6) . . . . ?
N2 C17 C18 C20 168.9(6) . . . . ?
N3 C17 C18 C20 -10.8(10) . . . . ?
N2 C17 C18 C19 -14.5(9) . . . . ?
N3 C17 C18 C19 165.8(6) . . . . ?
C20 C18 C19 C21 -0.5(11) . . . . ?
C17 C18 C19 C21 -177.3(6) . . . . ?
C19 C18 C20 C22 0.0(11) . . . . ?
C17 C18 C20 C22 176.7(7) . . . . ?
C18 C19 C21 C23 2.2(11) . . . . ?
C18 C20 C22 C23 -1.2(11) . . . . ?
C19 C21 C23 C22 -3.4(11) . . . . ?
C19 C21 C23 C24 174.9(6) . . . . ?
C20 C22 C23 C21 2.9(11) . . . . ?
C20 C22 C23 C24 -175.5(6) . . . . ?
Gd2 O6 C24 O5 1.2(6) . . . . ?
Gd2 O6 C24 C23 -178.0(5) . . . . ?
Gd2 O5 C24 O6 -1.3(7) . . . . ?
Gd2 O5 C24 C23 177.9(5) . . . . ?
C21 C23 C24 O6 165.1(6) . . . . ?
C22 C23 C24 O6 -16.6(10) . . . . ?
C21 C23 C24 O5 -14.2(9) . . . . ?
C22 C23 C24 O5 164.2(6) . . . . ?
C21 C23 C24 Gd2 2(4) . . . . ?
C22 C23 C24 Gd2 -180(100) . . . . ?
O16 Gd2 C24 O6 78.6(4) . . . . ?
O18 Gd2 C24 O6 -78.9(4) . . . . ?
O17 Gd2 C24 O6 137.3(3) . . . . ?
O5 Gd2 C24 O6 178.8(6) . . . . ?
O10 Gd2 C24 O6 -119.8(4) 1_344 . . . ?
O3 Gd2 C24 O6 1.7(4) 1_554 . . . ?
O4 Gd2 C24 O6 31.4(5) 1_554 . . . ?
O9 Gd2 C24 O6 -150.9(4) 1_344 . . . ?
C16 Gd2 C24 O6 16.3(4) 1_554 . . . ?
C40 Gd2 C24 O6 -139.8(3) 1_344 . . . ?
O16 Gd2 C24 O5 -100.1(4) . . . . ?
O18 Gd2 C24 O5 102.3(4) . . . . ?
O17 Gd2 C24 O5 -41.4(4) . . . . ?
O10 Gd2 C24 O5 61.5(5) 1_344 . . . ?
O3 Gd2 C24 O5 -177.1(4) 1_554 . . . ?
O4 Gd2 C24 O5 -147.4(4) 1_554 . . . ?
O9 Gd2 C24 O5 30.3(4) 1_344 . . . ?
O6 Gd2 C24 O5 -178.8(6) . . . . ?
C16 Gd2 C24 O5 -162.5(3) 1_554 . . . ?
C40 Gd2 C24 O5 41.4(4) 1_344 . . . ?
O16 Gd2 C24 C23 -117(4) . . . . ?
O18 Gd2 C24 C23 85(4) . . . . ?
O17 Gd2 C24 C23 -59(4) . . . . ?
O5 Gd2 C24 C23 -17(4) . . . . ?
O10 Gd2 C24 C23 44(4) 1_344 . . . ?
O3 Gd2 C24 C23 166(4) 1_554 . . . ?
O4 Gd2 C24 C23 -165(4) 1_554 . . . ?
O9 Gd2 C24 C23 13(4) 1_344 . . . ?
O6 Gd2 C24 C23 164(4) . . . . ?
C16 Gd2 C24 C23 -180(100) 1_554 . . . ?
C40 Gd2 C24 C23 24(4) 1_344 . . . ?
Gd1 O8 C25 O7 5.1(8) . . . . ?
Gd1 O8 C25 C26 -172.2(6) . . . . ?
Gd1 O7 C25 O8 -5.1(8) . . . . ?
Gd1 O7 C25 C26 172.2(6) . . . . ?
O13 Gd1 C25 O8 -32.5(5) . . . . ?
O15 Gd1 C25 O8 113.1(5) . . . . ?
O14 Gd1 C25 O8 -100.6(5) . . . . ?
O2 Gd1 C25 O8 -174.5(5) . . . . ?
O11 Gd1 C25 O8 40.0(5) 1_556 . . . ?
O7 Gd1 C25 O8 175.1(8) . . . . ?
O12 Gd1 C25 O8 52.1(6) 1_556 . . . ?
O1 Gd1 C25 O8 -138.9(4) . . . . ?
C48 Gd1 C25 O8 41.4(5) 1_556 . . . ?
C1 Gd1 C25 O8 -161.1(4) . . . . ?
O13 Gd1 C25 O7 152.5(4) . . . . ?
O15 Gd1 C25 O7 -61.9(4) . . . . ?
O14 Gd1 C25 O7 84.4(5) . . . . ?
O2 Gd1 C25 O7 10.4(5) . . . . ?
O11 Gd1 C25 O7 -135.1(4) 1_556 . . . ?
O8 Gd1 C25 O7 -175.1(8) . . . . ?
O12 Gd1 C25 O7 -123.0(4) 1_556 . . . ?
O1 Gd1 C25 O7 46.1(6) . . . . ?
C48 Gd1 C25 O7 -133.7(4) 1_556 . . . ?
C1 Gd1 C25 O7 23.8(5) . . . . ?
O13 Gd1 C25 C26 77(4) . . . . ?
O15 Gd1 C25 C26 -137(4) . . . . ?
O14 Gd1 C25 C26 9(4) . . . . ?
O2 Gd1 C25 C26 -65(4) . . . . ?
O11 Gd1 C25 C26 150(4) 1_556 . . . ?
O7 Gd1 C25 C26 -75(4) . . . . ?
O8 Gd1 C25 C26 110(4) . . . . ?
O12 Gd1 C25 C26 162(3) 1_556 . . . ?
O1 Gd1 C25 C26 -29(4) . . . . ?
C48 Gd1 C25 C26 151(4) 1_556 . . . ?
C1 Gd1 C25 C26 -52(4) . . . . ?
O8 C25 C26 C28 163.1(8) . . . . ?
O7 C25 C26 C28 -14.2(11) . . . . ?
Gd1 C25 C26 C28 57(4) . . . . ?
O8 C25 C26 C27 -15.2(11) . . . . ?
O7 C25 C26 C27 167.5(7) . . . . ?
Gd1 C25 C26 C27 -121(3) . . . . ?
C28 C26 C27 C29 2.6(12) . . . . ?
C25 C26 C27 C29 -179.1(7) . . . . ?
C27 C26 C28 C30 -0.2(12) . . . . ?
C25 C26 C28 C30 -178.5(7) . . . . ?
C26 C27 C29 C31 -2.6(12) . . . . ?
C26 C28 C30 C31 -2.2(13) . . . . ?
C27 C29 C31 C30 0.2(11) . . . . ?
C27 C29 C31 C32 178.0(7) . . . . ?
C28 C30 C31 C29 2.1(11) . . . . ?
C28 C30 C31 C32 -175.7(7) . . . . ?
C41 N5 C32 N4 -1.3(10) . . . . ?
C41 N5 C32 C31 -180.0(6) . . . . ?
C33 N4 C32 N5 1.8(9) . . . . ?
C33 N4 C32 C31 -179.5(6) . . . . ?
C29 C31 C32 N5 176.2(6) . . . . ?
C30 C31 C32 N5 -6.0(10) . . . . ?
C29 C31 C32 N4 -2.6(9) . . . . ?
C30 C31 C32 N4 175.2(7) . . . . ?
C41 N6 C33 N4 0.2(9) . . . . ?
C41 N6 C33 C34 177.8(6) . . . . ?
C32 N4 C33 N6 -1.2(9) . . . . ?
C32 N4 C33 C34 -178.8(5) . . . . ?
N6 C33 C34 C36 4.7(9) . . . . ?
N4 C33 C34 C36 -177.6(6) . . . . ?
N6 C33 C34 C35 -175.8(6) . . . . ?
N4 C33 C34 C35 1.9(9) . . . . ?
C36 C34 C35 C37 -0.3(11) . . . . ?
C33 C34 C35 C37 -179.8(7) . . . . ?
C35 C34 C36 C38 -0.2(10) . . . . ?
C33 C34 C36 C38 179.3(6) . . . . ?
C34 C35 C37 C39 0.4(12) . . . . ?
C34 C36 C38 C39 0.7(10) . . . . ?
C35 C37 C39 C38 0.1(11) . . . . ?
C35 C37 C39 C40 179.4(7) . . . . ?
C36 C38 C39 C37 -0.6(10) . . . . ?
C36 C38 C39 C40 -180.0(6) . . . . ?
Gd2 O9 C40 O10 -2.3(6) 1_766 . . . ?
Gd2 O9 C40 C39 178.5(5) 1_766 . . . ?
Gd2 O10 C40 O9 2.3(6) 1_766 . . . ?
Gd2 O10 C40 C39 -178.4(5) 1_766 . . . ?
C37 C39 C40 O9 7.7(9) . . . . ?
C38 C39 C40 O9 -172.9(6) . . . . ?
C37 C39 C40 O10 -171.5(6) . . . . ?
C38 C39 C40 O10 7.9(9) . . . . ?
C37 C39 C40 Gd2 129(15) . . . 1_766 ?
C38 C39 C40 Gd2 -51(16) . . . 1_766 ?
C32 N5 C41 N6 0.1(10) . . . . ?
C32 N5 C41 C42 179.0(6) . . . . ?
C33 N6 C41 N5 0.4(10) . . . . ?
C33 N6 C41 C42 -178.5(6) . . . . ?
N5 C41 C42 C44 -179.3(7) . . . . ?
N6 C41 C42 C44 -0.3(10) . . . . ?
N5 C41 C42 C43 0.8(10) . . . . ?
N6 C41 C42 C43 179.8(6) . . . . ?
C44 C42 C43 C45 1.6(11) . . . . ?
C41 C42 C43 C45 -178.6(6) . . . . ?
C43 C42 C44 C46 -2.7(12) . . . . ?
C41 C42 C44 C46 177.4(7) . . . . ?
C42 C43 C45 C47 1.5(11) . . . . ?
C42 C44 C46 C47 0.8(13) . . . . ?
C44 C46 C47 C45 2.3(11) . . . . ?
C44 C46 C47 C48 -178.1(7) . . . . ?
C43 C45 C47 C46 -3.4(10) . . . . ?
C43 C45 C47 C48 177.0(6) . . . . ?
Gd1 O11 C48 O12 -11.8(6) 1_554 . . . ?
Gd1 O11 C48 C47 164.0(5) 1_554 . . . ?
Gd1 O12 C48 O11 11.5(6) 1_554 . . . ?
Gd1 O12 C48 C47 -164.1(5) 1_554 . . . ?
C46 C47 C48 O11 -3.3(9) . . . . ?
C45 C47 C48 O11 176.3(6) . . . . ?
C46 C47 C48 O12 172.5(7) . . . . ?
C45 C47 C48 O12 -7.8(9) . . . . ?
C46 C47 C48 Gd1 74.5(18) . . . 1_554 ?
C45 C47 C48 Gd1 -105.9(16) . . . 1_554 ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 1.000 1.000 715.6 79.0
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.207
####################################################################### 
# 
# 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_tb_a
_database_code_depnum_ccdc_archive 'CCDC 1470937'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H58 N6 O18 S5 Tb2'
_chemical_formula_weight         1617.25

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'
Tb Tb -0.1723 4.1537 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0290(7)
_cell_length_b                   16.2743(7)
_cell_length_c                   17.1155(7)
_cell_angle_alpha                109.8680(10)
_cell_angle_beta                 111.2610(10)
_cell_angle_gamma                96.8580(10)
_cell_volume                     3760.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7629
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.12

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_T_max  0.6259
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27318
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         28.29
_reflns_number_total             18420
_reflns_number_gt                12989
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18420
_refine_ls_number_parameters     822
_refine_ls_number_restraints     758
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1771
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.219
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.30903(2) 0.30602(2) 0.10621(2) 0.02954(10) Uani 1 1 d . . .
Tb2 Tb 1.310086(19) 0.82204(2) 1.13686(2) 0.02637(10) Uani 1 1 d . . .
S1 S 0.31009(16) 0.07725(15) -0.00428(15) 0.0524(5) Uani 1 1 d . . .
S2 S 0.2362(2) 0.48346(18) 0.0426(2) 0.0913(11) Uani 1 1 d U . .
S4 S 1.47341(13) 0.71935(15) 1.07915(15) 0.0479(5) Uani 1 1 d . . .
S5 S 1.07055(14) 0.82597(17) 1.03561(16) 0.0537(5) Uani 1 1 d . . .
S6 S 1.35029(19) 1.05344(17) 1.3106(2) 0.0766(8) Uani 1 1 d U . .
O1 O 0.3212(3) 0.2748(4) -0.0424(3) 0.0399(12) Uani 1 1 d . . .
O2 O 0.1942(3) 0.1992(3) -0.0484(3) 0.0382(11) Uani 1 1 d . . .
O3 O 0.2990(3) 0.2546(5) -0.7769(4) 0.0577(17) Uani 1 1 d . . .
O4 O 0.1665(4) 0.2474(4) -0.8815(4) 0.0523(15) Uani 1 1 d . . .
O5 O -0.5324(3) -0.1325(4) -0.7390(3) 0.0388(12) Uani 1 1 d . . .
O6 O -0.5438(3) -0.0980(3) -0.8555(3) 0.0339(11) Uani 1 1 d . . .
O7 O 0.4520(3) 0.4261(4) 0.1391(4) 0.0486(14) Uani 1 1 d . . .
O8 O 0.4664(3) 0.3439(4) 0.2192(4) 0.0547(15) Uani 1 1 d . . .
O9 O 1.2238(4) 0.7024(4) 0.1586(4) 0.0444(13) Uani 1 1 d . . .
O10 O 1.2950(4) 0.8332(4) 0.2778(4) 0.0514(14) Uani 1 1 d . . .
O11 O 1.2709(3) 0.8213(3) 0.9854(3) 0.0397(11) Uani 1 1 d . . .
O12 O 1.1834(4) 0.7004(4) 0.9754(3) 0.0455(13) Uani 1 1 d . . .
O13 O 0.3536(4) 0.1685(4) 0.0758(4) 0.0519(14) Uani 1 1 d . . .
O14 O 0.2201(4) 0.3901(4) 0.0399(4) 0.0537(14) Uani 1 1 d . . .
O15 O 0.3182(5) 0.4368(5) 0.2319(5) 0.077(2) Uani 1 1 d . . .
H15A H 0.2882 0.4701 0.2018 0.092 Uiso 1 1 calc R . .
O16 O 1.3797(3) 0.7059(3) 1.0825(4) 0.0434(12) Uani 1 1 d . . .
O17 O 1.1661(3) 0.8594(4) 1.1109(4) 0.0456(13) Uani 1 1 d . . .
O18 O 1.3397(4) 0.9820(3) 1.2192(4) 0.0530(15) Uani 1 1 d . . .
N1 N -0.0540(4) 0.0926(4) -0.5128(4) 0.0366(14) Uani 1 1 d . . .
N2 N -0.0639(4) 0.1013(4) -0.6509(4) 0.0323(12) Uani 1 1 d . . .
N3 N 0.0804(3) 0.1623(5) -0.5172(4) 0.0394(14) Uani 1 1 d . . .
N4 N 0.9362(4) 0.5937(4) 0.5000(4) 0.0366(14) Uani 1 1 d . . .
N5 N 0.9387(4) 0.6079(4) 0.3669(4) 0.0371(14) Uani 1 1 d . . .
N6 N 1.0751(4) 0.6738(4) 0.5084(4) 0.0364(13) Uani 1 1 d . . .
C1 C 0.2376(5) 0.2240(5) -0.0877(5) 0.0340(12) Uani 1 1 d U . .
C2 C 0.1880(5) 0.1992(5) -0.1883(5) 0.0352(11) Uani 1 1 d U . .
C3 C 0.0945(5) 0.1515(5) -0.2355(5) 0.0419(12) Uani 1 1 d U . .
H3 H 0.0643 0.1328 -0.2046 0.050 Uiso 1 1 calc R . .
C4 C 0.2328(5) 0.2206(5) -0.2380(5) 0.0388(12) Uani 1 1 d U . .
H4 H 0.2964 0.2493 -0.2082 0.047 Uiso 1 1 calc R . .
C5 C 0.0459(5) 0.1317(5) -0.3269(5) 0.0432(12) Uani 1 1 d U . .
H5 H -0.0173 0.1016 -0.3569 0.052 Uiso 1 1 calc R . .
C6 C 0.1850(5) 0.2003(5) -0.3299(5) 0.0394(12) Uani 1 1 d U . .
H6 H 0.2158 0.2160 -0.3617 0.047 Uiso 1 1 calc R . .
C7 C 0.0899(5) 0.1558(5) -0.3752(5) 0.0366(11) Uani 1 1 d U . .
C8 C 0.0366(5) 0.1355(5) -0.4742(5) 0.0364(13) Uani 1 1 d U . .
C9 C 0.0287(5) 0.1443(5) -0.6056(5) 0.0345(12) Uani 1 1 d U . .
C10 C 0.0747(5) 0.1706(5) -0.6576(5) 0.0379(11) Uani 1 1 d U . .
C11 C 0.0233(5) 0.1579(5) -0.7474(5) 0.0417(12) Uani 1 1 d U . .
H11 H -0.0410 0.1334 -0.7755 0.050 Uiso 1 1 calc R . .
C12 C 0.0671(5) 0.1814(5) -0.7947(5) 0.0448(12) Uani 1 1 d U . .
H12 H 0.0318 0.1739 -0.8546 0.054 Uiso 1 1 calc R . .
C13 C 0.1626(5) 0.2161(5) -0.7557(5) 0.0401(11) Uani 1 1 d U . .
C14 C 0.2134(5) 0.2394(5) -0.8081(5) 0.0417(14) Uani 1 1 d U . .
C15 C 0.2157(5) 0.2283(5) -0.6660(5) 0.0438(12) Uani 1 1 d U . .
H15 H 0.2804 0.2492 -0.6398 0.053 Uiso 1 1 calc R . .
C16 C 0.1704(5) 0.2087(5) -0.6157(5) 0.0419(12) Uani 1 1 d U . .
H16 H 0.2045 0.2212 -0.5539 0.050 Uiso 1 1 calc R . .
C17 C -0.1005(5) 0.0792(5) -0.6008(5) 0.0317(12) Uani 1 1 d U . .
C18 C -0.2028(5) 0.0327(5) -0.6453(5) 0.0339(11) Uani 1 1 d U . .
C19 C -0.2563(5) 0.0206(5) -0.7360(5) 0.0379(12) Uani 1 1 d U . .
H19 H -0.2290 0.0403 -0.7684 0.045 Uiso 1 1 calc R . .
C20 C -0.2444(5) 0.0065(5) -0.5977(5) 0.0368(11) Uani 1 1 d U . .
H20 H -0.2089 0.0176 -0.5367 0.044 Uiso 1 1 calc R . .
C21 C -0.3516(5) -0.0219(5) -0.7764(5) 0.0377(12) Uani 1 1 d U . .
H21 H -0.3875 -0.0315 -0.8369 0.045 Uiso 1 1 calc R . .
C22 C -0.3408(5) -0.0373(5) -0.6398(5) 0.0358(11) Uani 1 1 d U . .
H22 H -0.3689 -0.0576 -0.6083 0.043 Uiso 1 1 calc R . .
C23 C -0.3926(5) -0.0492(5) -0.7307(5) 0.0343(11) Uani 1 1 d U . .
C24 C -0.4959(4) -0.0954(4) -0.7784(4) 0.0291(11) Uani 1 1 d U . .
C25 C 0.5004(5) 0.4044(5) 0.2000(5) 0.0428(14) Uani 1 1 d U . .
C26 C 0.6057(5) 0.4499(5) 0.2556(5) 0.0412(12) Uani 1 1 d U . .
C27 C 0.6557(5) 0.4305(5) 0.3284(6) 0.0465(13) Uani 1 1 d U . .
H27 H 0.6263 0.3894 0.3434 0.056 Uiso 1 1 calc R . .
C28 C 0.6503(5) 0.5097(5) 0.2325(5) 0.0426(12) Uani 1 1 d U . .
H28 H 0.6165 0.5234 0.1838 0.051 Uiso 1 1 calc R . .
C29 C 0.7506(5) 0.4730(5) 0.3791(6) 0.0453(13) Uani 1 1 d U . .
H29 H 0.7847 0.4612 0.4290 0.054 Uiso 1 1 calc R . .
C30 C 0.7449(5) 0.5487(5) 0.2817(5) 0.0384(12) Uani 1 1 d U . .
H30 H 0.7752 0.5864 0.2640 0.046 Uiso 1 1 calc R . .
C31 C 0.7947(5) 0.5329(5) 0.3557(5) 0.0370(11) Uani 1 1 d U . .
C32 C 0.8946(5) 0.5814(5) 0.4115(5) 0.0352(13) Uani 1 1 d U . .
C33 C 1.0292(5) 0.6523(5) 0.4182(5) 0.0351(12) Uani 1 1 d U . .
C34 C 1.0819(5) 0.6800(5) 0.3706(5) 0.0386(11) Uani 1 1 d U . .
C35 C 1.0534(5) 0.6329(5) 0.2787(5) 0.0441(13) Uani 1 1 d U . .
H35 H 0.9992 0.5849 0.2444 0.053 Uiso 1 1 calc R . .
C36 C 1.1053(5) 0.6565(5) 0.2366(5) 0.0444(13) Uani 1 1 d U . .
H36 H 1.0871 0.6221 0.1743 0.053 Uiso 1 1 calc R . .
C37 C 1.1826(5) 0.7294(5) 0.2843(5) 0.0374(11) Uani 1 1 d U . .
C38 C 1.2362(5) 0.7557(5) 0.2374(5) 0.0350(12) Uani 1 1 d U . .
C39 C 1.2091(5) 0.7780(5) 0.3755(5) 0.0419(12) Uani 1 1 d U . .
H39 H 1.2601 0.8293 0.4084 0.050 Uiso 1 1 calc R . .
C40 C 1.1607(5) 0.7521(5) 0.4208(5) 0.0425(13) Uani 1 1 d U . .
H40 H 1.1816 0.7832 0.4841 0.051 Uiso 1 1 calc R . .
C41 C 1.0255(5) 0.6422(5) 0.5466(5) 0.0328(12) Uani 1 1 d U . .
C42 C 1.0736(5) 0.6641(5) 0.6453(5) 0.0352(11) Uani 1 1 d U . .
C43 C 1.0346(5) 0.6218(5) 0.6876(5) 0.0383(12) Uani 1 1 d U . .
H43 H 0.9782 0.5765 0.6526 0.046 Uiso 1 1 calc R . .
C44 C 1.1584(5) 0.7291(5) 0.6987(5) 0.0388(12) Uani 1 1 d U . .
H44 H 1.1866 0.7562 0.6714 0.047 Uiso 1 1 calc R . .
C45 C 1.0797(5) 0.6471(5) 0.7817(5) 0.0395(12) Uani 1 1 d U . .
H45 H 1.0531 0.6186 0.8091 0.047 Uiso 1 1 calc R . .
C46 C 1.2020(5) 0.7545(5) 0.7934(5) 0.0383(12) Uani 1 1 d U . .
H46 H 1.2583 0.7997 0.8290 0.046 Uiso 1 1 calc R . .
C47 C 1.1627(5) 0.7133(5) 0.8352(5) 0.0339(11) Uani 1 1 d U . .
C48 C 1.2087(5) 0.7458(4) 0.9383(5) 0.0314(12) Uani 1 1 d U . .
C49 C 0.3929(6) 0.0158(6) 0.0231(7) 0.061(2) Uani 1 1 d U . .
H49A H 0.4469 0.0391 0.0168 0.091 Uiso 1 1 calc R . .
H49B H 0.3658 -0.0474 -0.0180 0.091 Uiso 1 1 calc R . .
H49C H 0.4107 0.0226 0.0854 0.091 Uiso 1 1 calc R . .
C50 C 0.2256(7) 0.0230(7) 0.0185(8) 0.075(3) Uani 1 1 d U . .
H50A H 0.2522 0.0317 0.0818 0.113 Uiso 1 1 calc R . .
H50B H 0.2046 -0.0409 -0.0207 0.113 Uiso 1 1 calc R . .
H50C H 0.1737 0.0485 0.0067 0.113 Uiso 1 1 calc R . .
C51 C 0.2384(13) 0.4685(13) -0.0746(14) 0.163(6) Uani 1 1 d U . .
H51A H 0.2915 0.4482 -0.0774 0.245 Uiso 1 1 calc R . .
H51B H 0.2423 0.5256 -0.0798 0.245 Uiso 1 1 calc R . .
H51C H 0.1825 0.4243 -0.1243 0.245 Uiso 1 1 calc R . .
C52 C 0.1227(8) 0.5010(8) 0.0066(9) 0.094(4) Uani 1 1 d U . .
H52A H 0.0790 0.4477 -0.0462 0.142 Uiso 1 1 calc R . .
H52B H 0.1240 0.5522 -0.0093 0.142 Uiso 1 1 calc R . .
H52C H 0.1041 0.5124 0.0558 0.142 Uiso 1 1 calc R . .
C55 C 1.4547(6) 0.7347(6) 0.9787(6) 0.056(2) Uani 1 1 d U . .
H55A H 1.4097 0.6819 0.9264 0.084 Uiso 1 1 calc R . .
H55B H 1.5123 0.7437 0.9732 0.084 Uiso 1 1 calc R . .
H55C H 1.4319 0.7871 0.9813 0.084 Uiso 1 1 calc R . .
C56 C 1.4879(7) 0.6123(7) 1.0412(7) 0.070(3) Uani 1 1 d U . .
H56A H 1.5019 0.5918 1.0897 0.105 Uiso 1 1 calc R . .
H56B H 1.5383 0.6138 1.0235 0.105 Uiso 1 1 calc R . .
H56C H 1.4317 0.5713 0.9891 0.105 Uiso 1 1 calc R . .
C57 C 1.0117(7) 0.7329(7) 1.0427(8) 0.075(3) Uani 1 1 d U . .
H57A H 1.0343 0.6816 1.0217 0.112 Uiso 1 1 calc R . .
H57B H 0.9461 0.7181 1.0048 0.112 Uiso 1 1 calc R . .
H57C H 1.0223 0.7479 1.1054 0.112 Uiso 1 1 calc R . .
C58 C 1.0153(6) 0.9067(6) 1.0737(7) 0.066(3) Uani 1 1 d U . .
H58A H 1.0250 0.9170 1.1354 0.099 Uiso 1 1 calc R . .
H58B H 0.9497 0.8848 1.0339 0.099 Uiso 1 1 calc R . .
H58C H 1.0407 0.9626 1.0727 0.099 Uiso 1 1 calc R . .
C59 C 1.2490(9) 1.0193(9) 1.3286(10) 0.105(4) Uani 1 1 d U . .
H59A H 1.1945 1.0220 1.2824 0.158 Uiso 1 1 calc R . .
H59B H 1.2574 1.0596 1.3885 0.158 Uiso 1 1 calc R . .
H59C H 1.2416 0.9583 1.3243 0.158 Uiso 1 1 calc R . .
C60 C 1.4360(9) 1.0402(9) 1.4016(9) 0.101(4) Uani 1 1 d U . .
H60A H 1.4258 0.9768 1.3893 0.152 Uiso 1 1 calc R . .
H60B H 1.4322 1.0727 1.4581 0.152 Uiso 1 1 calc R . .
H60C H 1.4965 1.0638 1.4069 0.152 Uiso 1 1 calc R . .
C61 C 0.3408(8) 0.4885(8) 0.3182(8) 0.083(3) Uani 1 1 d U . .
H61A H 0.2873 0.4805 0.3305 0.125 Uiso 1 1 calc R . .
H61B H 0.3625 0.5510 0.3298 0.125 Uiso 1 1 calc R . .
H61C H 0.3893 0.4721 0.3574 0.125 Uiso 1 1 calc R . .


_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
Tb1 O14 2.354(5) . ?
Tb1 O13 2.377(5) . ?
Tb1 O8 2.400(5) . ?
Tb1 O15 2.401(6) . ?
Tb1 O2 2.447(5) . ?
Tb1 O3 2.464(5) 1_556 ?
Tb1 O4 2.477(5) 1_556 ?
Tb1 O1 2.505(5) . ?
Tb1 O7 2.576(5) . ?
Tb1 C1 2.824(7) . ?
Tb1 C14 2.826(7) 1_556 ?
Tb1 C25 2.839(7) . ?
Tb2 O17 2.380(5) . ?
Tb2 O18 2.391(5) . ?
Tb2 O16 2.396(5) . ?
Tb2 O11 2.432(5) . ?
Tb2 O5 2.456(4) 1_767 ?
Tb2 O10 2.459(5) 1_556 ?
Tb2 O9 2.463(5) 1_556 ?
Tb2 O6 2.476(4) 1_767 ?
Tb2 O12 2.633(5) . ?
Tb2 C38 2.822(7) 1_556 ?
Tb2 C24 2.826(6) 1_767 ?
Tb2 C48 2.894(7) . ?
S1 O13 1.498(6) . ?
S1 C50 1.760(10) . ?
S1 C49 1.779(9) . ?
S2 O14 1.493(6) . ?
S2 C52 1.789(11) . ?
S2 C51 1.950(19) . ?
S4 O16 1.517(5) . ?
S4 C56 1.718(10) . ?
S4 C55 1.745(9) . ?
S5 O17 1.482(5) . ?
S5 C58 1.746(9) . ?
S5 C57 1.751(11) . ?
S6 O18 1.534(6) . ?
S6 C60 1.762(13) . ?
S6 C59 1.817(13) . ?
O1 C1 1.275(8) . ?
O2 C1 1.248(8) . ?
O3 C14 1.235(9) . ?
O3 Tb1 2.464(5) 1_554 ?
O4 C14 1.269(9) . ?
O4 Tb1 2.477(5) 1_554 ?
O5 C24 1.280(8) . ?
O5 Tb2 2.456(4) 1_343 ?
O6 C24 1.246(8) . ?
O6 Tb2 2.476(4) 1_343 ?
O7 C25 1.243(9) . ?
O8 C25 1.263(9) . ?
O9 C38 1.257(8) . ?
O9 Tb2 2.462(5) 1_554 ?
O10 C38 1.267(8) . ?
O10 Tb2 2.460(5) 1_554 ?
O11 C48 1.268(8) . ?
O12 C48 1.245(8) . ?
O15 C61 1.309(12) . ?
O15 H15A 0.9300 . ?
N1 C8 1.334(8) . ?
N1 C17 1.340(8) . ?
N2 C17 1.317(8) . ?
N2 C9 1.357(8) . ?
N3 C8 1.321(9) . ?
N3 C9 1.340(9) . ?
N4 C41 1.335(8) . ?
N4 C32 1.345(9) . ?
N5 C33 1.339(8) . ?
N5 C32 1.347(8) . ?
N6 C33 1.340(9) . ?
N6 C41 1.354(8) . ?
C1 C2 1.490(9) . ?
C2 C3 1.386(9) . ?
C2 C4 1.394(9) . ?
C3 C5 1.368(10) . ?
C3 H3 0.9300 . ?
C4 C6 1.372(10) . ?
C4 H4 0.9300 . ?
C5 C7 1.382(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.488(10) . ?
C9 C10 1.477(9) . ?
C10 C11 1.382(10) . ?
C10 C16 1.387(10) . ?
C11 C12 1.360(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(10) . ?
C12 H12 0.9300 . ?
C13 C15 1.388(10) . ?
C13 C14 1.516(9) . ?
C14 Tb1 2.826(7) 1_554 ?
C15 C16 1.399(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.498(9) . ?
C18 C20 1.362(9) . ?
C18 C19 1.404(10) . ?
C19 C21 1.395(9) . ?
C19 H19 0.9300 . ?
C20 C22 1.412(9) . ?
C20 H20 0.9300 . ?
C21 C23 1.335(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.510(9) . ?
C24 Tb2 2.826(6) 1_343 ?
C25 C26 1.536(10) . ?
C26 C27 1.378(11) . ?
C26 C28 1.384(10) . ?
C27 C29 1.389(10) . ?
C27 H27 0.9300 . ?
C28 C30 1.375(10) . ?
C28 H28 0.9300 . ?
C29 C31 1.384(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.474(9) . ?
C33 C34 1.495(9) . ?
C34 C35 1.358(10) . ?
C34 C40 1.372(10) . ?
C35 C36 1.381(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(10) . ?
C36 H36 0.9300 . ?
C37 C39 1.357(10) . ?
C37 C38 1.488(9) . ?
C38 Tb2 2.822(7) 1_554 ?
C39 C40 1.402(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.468(9) . ?
C42 C44 1.379(9) . ?
C42 C43 1.398(9) . ?
C43 C45 1.385(10) . ?
C43 H43 0.9300 . ?
C44 C46 1.393(10) . ?
C44 H44 0.9300 . ?
C45 C47 1.368(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.506(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

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
O14 Tb1 O13 145.0(2) . . ?
O14 Tb1 O8 133.3(2) . . ?
O13 Tb1 O8 73.8(2) . . ?
O14 Tb1 O15 73.7(2) . . ?
O13 Tb1 O15 141.0(2) . . ?
O8 Tb1 O15 77.2(2) . . ?
O14 Tb1 O2 72.96(19) . . ?
O13 Tb1 O2 73.75(18) . . ?
O8 Tb1 O2 144.2(2) . . ?
O15 Tb1 O2 138.6(2) . . ?
O14 Tb1 O3 128.2(2) . 1_556 ?
O13 Tb1 O3 74.5(2) . 1_556 ?
O8 Tb1 O3 74.06(19) . 1_556 ?
O15 Tb1 O3 72.9(2) . 1_556 ?
O2 Tb1 O3 110.87(18) . 1_556 ?
O14 Tb1 O4 83.8(2) . 1_556 ?
O13 Tb1 O4 96.2(2) . 1_556 ?
O8 Tb1 O4 126.01(19) . 1_556 ?
O15 Tb1 O4 80.3(2) . 1_556 ?
O2 Tb1 O4 72.33(17) . 1_556 ?
O3 Tb1 O4 52.47(17) 1_556 1_556 ?
O14 Tb1 O1 74.79(19) . . ?
O13 Tb1 O1 76.71(19) . . ?
O8 Tb1 O1 104.89(18) . . ?
O15 Tb1 O1 136.7(2) . . ?
O2 Tb1 O1 52.72(15) . . ?
O3 Tb1 O1 150.2(2) 1_556 . ?
O4 Tb1 O1 124.59(17) 1_556 . ?
O14 Tb1 O7 85.71(18) . . ?
O13 Tb1 O7 104.4(2) . . ?
O8 Tb1 O7 52.19(19) . . ?
O15 Tb1 O7 76.6(2) . . ?
O2 Tb1 O7 124.10(17) . . ?
O3 Tb1 O7 122.54(18) 1_556 . ?
O4 Tb1 O7 156.5(2) 1_556 . ?
O1 Tb1 O7 72.14(17) . . ?
O14 Tb1 C1 69.1(2) . . ?
O13 Tb1 C1 76.30(19) . . ?
O8 Tb1 C1 128.6(2) . . ?
O15 Tb1 C1 142.7(2) . . ?
O2 Tb1 C1 26.16(17) . . ?
O3 Tb1 C1 134.5(2) 1_556 . ?
O4 Tb1 C1 97.76(19) 1_556 . ?
O1 Tb1 C1 26.85(16) . . ?
O7 Tb1 C1 98.02(19) . . ?
O14 Tb1 C14 106.3(2) . 1_556 ?
O13 Tb1 C14 85.7(2) . 1_556 ?
O8 Tb1 C14 99.5(2) . 1_556 ?
O15 Tb1 C14 73.9(2) . 1_556 ?
O2 Tb1 C14 92.72(19) . 1_556 ?
O3 Tb1 C14 25.85(19) 1_556 1_556 ?
O4 Tb1 C14 26.66(19) 1_556 1_556 ?
O1 Tb1 C14 144.28(19) . 1_556 ?
O7 Tb1 C14 143.2(2) . 1_556 ?
C1 Tb1 C14 118.8(2) . 1_556 ?
O14 Tb1 C25 109.9(2) . . ?
O13 Tb1 C25 88.9(2) . . ?
O8 Tb1 C25 26.2(2) . . ?
O15 Tb1 C25 75.6(2) . . ?
O2 Tb1 C25 139.54(19) . . ?
O3 Tb1 C25 98.6(2) 1_556 . ?
O4 Tb1 C25 147.2(2) 1_556 . ?
O1 Tb1 C25 88.15(19) . . ?
O7 Tb1 C25 26.0(2) . . ?
C1 Tb1 C25 114.9(2) . . ?
C14 Tb1 C25 122.8(2) 1_556 . ?
O17 Tb2 O18 70.49(19) . . ?
O17 Tb2 O16 143.80(18) . . ?
O18 Tb2 O16 143.79(19) . . ?
O17 Tb2 O11 81.05(18) . . ?
O18 Tb2 O11 97.10(19) . . ?
O16 Tb2 O11 82.51(18) . . ?
O17 Tb2 O5 139.47(18) . 1_767 ?
O18 Tb2 O5 76.18(19) . 1_767 ?
O16 Tb2 O5 75.18(18) . 1_767 ?
O11 Tb2 O5 126.16(16) . 1_767 ?
O17 Tb2 O10 78.46(19) . 1_556 ?
O18 Tb2 O10 77.2(2) . 1_556 ?
O16 Tb2 O10 113.9(2) . 1_556 ?
O11 Tb2 O10 159.47(19) . 1_556 ?
O5 Tb2 O10 72.13(16) 1_767 1_556 ?
O17 Tb2 O9 78.97(19) . 1_556 ?
O18 Tb2 O9 125.47(19) . 1_556 ?
O16 Tb2 O9 82.73(18) . 1_556 ?
O11 Tb2 O9 121.76(17) . 1_556 ?
O5 Tb2 O9 103.35(18) 1_767 1_556 ?
O10 Tb2 O9 52.71(18) 1_556 1_556 ?
O17 Tb2 O6 130.47(18) . 1_767 ?
O18 Tb2 O6 71.02(18) . 1_767 ?
O16 Tb2 O6 74.17(17) . 1_767 ?
O11 Tb2 O6 74.05(16) . 1_767 ?
O5 Tb2 O6 53.00(15) 1_767 1_767 ?
O10 Tb2 O6 121.06(16) 1_556 1_767 ?
O9 Tb2 O6 150.23(17) 1_556 1_767 ?
O17 Tb2 O12 71.92(18) . . ?
O18 Tb2 O12 133.89(19) . . ?
O16 Tb2 O12 72.63(18) . . ?
O11 Tb2 O12 51.15(16) . . ?
O5 Tb2 O12 147.74(18) 1_767 . ?
O10 Tb2 O12 119.80(17) 1_556 . ?
O9 Tb2 O12 70.65(17) 1_556 . ?
O6 Tb2 O12 118.13(16) 1_767 . ?
O17 Tb2 C38 74.2(2) . 1_556 ?
O18 Tb2 C38 100.4(2) . 1_556 ?
O16 Tb2 C38 101.4(2) . 1_556 ?
O11 Tb2 C38 142.63(19) . 1_556 ?
O5 Tb2 C38 90.17(18) 1_767 1_556 ?
O10 Tb2 C38 26.65(19) 1_556 1_556 ?
O9 Tb2 C38 26.41(18) 1_556 1_556 ?
O6 Tb2 C38 143.08(18) 1_767 1_556 ?
O12 Tb2 C38 94.07(18) . 1_556 ?
O17 Tb2 C24 141.18(19) . 1_767 ?
O18 Tb2 C24 70.90(19) . 1_767 ?
O16 Tb2 C24 73.51(18) . 1_767 ?
O11 Tb2 C24 99.88(18) . 1_767 ?
O5 Tb2 C24 26.89(17) 1_767 1_767 ?
O10 Tb2 C24 96.81(18) 1_556 1_767 ?
O9 Tb2 C24 128.52(19) 1_556 1_767 ?
O6 Tb2 C24 26.12(16) 1_767 1_767 ?
O12 Tb2 C24 137.68(18) . 1_767 ?
C38 Tb2 C24 116.98(19) 1_556 1_767 ?
O17 Tb2 C48 75.78(19) . . ?
O18 Tb2 C48 117.5(2) . . ?
O16 Tb2 C48 75.45(19) . . ?
O11 Tb2 C48 25.71(17) . . ?
O5 Tb2 C48 142.10(17) 1_767 . ?
O10 Tb2 C48 142.94(18) 1_556 . ?
O9 Tb2 C48 96.12(18) 1_556 . ?
O6 Tb2 C48 95.97(17) 1_767 . ?
O12 Tb2 C48 25.47(16) . . ?
C38 Tb2 C48 118.8(2) 1_556 . ?
C24 Tb2 C48 119.91(19) 1_767 . ?
O13 S1 C50 103.6(5) . . ?
O13 S1 C49 103.4(4) . . ?
C50 S1 C49 98.1(5) . . ?
O14 S2 C52 104.3(5) . . ?
O14 S2 C51 105.4(6) . . ?
C52 S2 C51 92.0(7) . . ?
O16 S4 C56 105.3(4) . . ?
O16 S4 C55 106.0(4) . . ?
C56 S4 C55 96.6(5) . . ?
O17 S5 C58 104.1(4) . . ?
O17 S5 C57 107.1(4) . . ?
C58 S5 C57 100.2(5) . . ?
O18 S6 C60 108.5(5) . . ?
O18 S6 C59 108.3(5) . . ?
C60 S6 C59 99.0(7) . . ?
C1 O1 Tb1 90.6(4) . . ?
C1 O2 Tb1 94.0(4) . . ?
C14 O3 Tb1 93.7(5) . 1_554 ?
C14 O4 Tb1 92.2(4) . 1_554 ?
C24 O5 Tb2 92.9(4) . 1_343 ?
C24 O6 Tb2 92.9(4) . 1_343 ?
C25 O7 Tb1 88.9(5) . . ?
C25 O8 Tb1 96.6(5) . . ?
C38 O9 Tb2 93.0(4) . 1_554 ?
C38 O10 Tb2 92.8(4) . 1_554 ?
C48 O11 Tb2 98.0(4) . . ?
C48 O12 Tb2 89.1(4) . . ?
S1 O13 Tb1 132.3(3) . . ?
S2 O14 Tb1 137.0(4) . . ?
C61 O15 Tb1 156.0(8) . . ?
C61 O15 H15A 102.0 . . ?
Tb1 O15 H15A 102.0 . . ?
S4 O16 Tb2 127.0(3) . . ?
S5 O17 Tb2 137.4(3) . . ?
S6 O18 Tb2 142.1(4) . . ?
C8 N1 C17 114.9(6) . . ?
C17 N2 C9 114.8(6) . . ?
C8 N3 C9 116.4(6) . . ?
C41 N4 C32 115.9(6) . . ?
C33 N5 C32 115.2(6) . . ?
C33 N6 C41 115.7(6) . . ?
O2 C1 O1 121.3(6) . . ?
O2 C1 C2 118.9(6) . . ?
O1 C1 C2 119.6(6) . . ?
O2 C1 Tb1 59.8(3) . . ?
O1 C1 Tb1 62.5(3) . . ?
C2 C1 Tb1 165.5(5) . . ?
C3 C2 C4 118.2(7) . . ?
C3 C2 C1 119.5(6) . . ?
C4 C2 C1 122.3(6) . . ?
C5 C3 C2 120.8(7) . . ?
C5 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C6 C4 C2 121.4(7) . . ?
C6 C4 H4 119.3 . . ?
C2 C4 H4 119.3 . . ?
C3 C5 C7 120.8(7) . . ?
C3 C5 H5 119.6 . . ?
C7 C5 H5 119.6 . . ?
C4 C6 C7 119.5(7) . . ?
C4 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C5 C7 C6 119.3(7) . . ?
C5 C7 C8 120.6(6) . . ?
C6 C7 C8 120.1(6) . . ?
N3 C8 N1 124.6(6) . . ?
N3 C8 C7 118.8(6) . . ?
N1 C8 C7 116.6(6) . . ?
N3 C9 N2 123.5(6) . . ?
N3 C9 C10 118.6(6) . . ?
N2 C9 C10 117.9(6) . . ?
C11 C10 C16 119.8(6) . . ?
C11 C10 C9 120.6(6) . . ?
C16 C10 C9 119.6(7) . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.6(7) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C15 119.6(7) . . ?
C12 C13 C14 122.5(7) . . ?
C15 C13 C14 117.8(7) . . ?
O3 C14 O4 121.4(7) . . ?
O3 C14 C13 120.1(7) . . ?
O4 C14 C13 118.4(7) . . ?
O3 C14 Tb1 60.4(4) . 1_554 ?
O4 C14 Tb1 61.1(4) . 1_554 ?
C13 C14 Tb1 172.7(6) . 1_554 ?
C13 C15 C16 118.9(7) . . ?
C13 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C10 C16 C15 120.1(7) . . ?
C10 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N2 C17 N1 125.8(6) . . ?
N2 C17 C18 118.1(6) . . ?
N1 C17 C18 116.1(6) . . ?
C20 C18 C19 120.1(6) . . ?
C20 C18 C17 121.0(6) . . ?
C19 C18 C17 118.8(6) . . ?
C21 C19 C18 118.2(6) . . ?
C21 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C18 C20 C22 120.9(7) . . ?
C18 C20 H20 119.5 . . ?
C22 C20 H20 119.5 . . ?
C23 C21 C19 121.9(7) . . ?
C23 C21 H21 119.0 . . ?
C19 C21 H21 119.0 . . ?
C23 C22 C20 117.7(6) . . ?
C23 C22 H22 121.1 . . ?
C20 C22 H22 121.1 . . ?
C21 C23 C22 121.0(6) . . ?
C21 C23 C24 119.3(6) . . ?
C22 C23 C24 119.7(6) . . ?
O6 C24 O5 121.2(6) . . ?
O6 C24 C23 119.9(6) . . ?
O5 C24 C23 118.9(6) . . ?
O6 C24 Tb2 61.0(3) . 1_343 ?
O5 C24 Tb2 60.2(3) . 1_343 ?
C23 C24 Tb2 178.2(5) . 1_343 ?
O7 C25 O8 122.3(7) . . ?
O7 C25 C26 121.2(7) . . ?
O8 C25 C26 116.6(7) . . ?
O7 C25 Tb1 65.1(4) . . ?
O8 C25 Tb1 57.1(4) . . ?
C26 C25 Tb1 173.6(6) . . ?
C27 C26 C28 120.1(7) . . ?
C27 C26 C25 119.6(7) . . ?
C28 C26 C25 120.3(7) . . ?
C26 C27 C29 119.2(7) . . ?
C26 C27 H27 120.4 . . ?
C29 C27 H27 120.4 . . ?
C30 C28 C26 119.8(7) . . ?
C30 C28 H28 120.1 . . ?
C26 C28 H28 120.1 . . ?
C31 C29 C27 120.4(7) . . ?
C31 C29 H29 119.8 . . ?
C27 C29 H29 119.8 . . ?
C31 C30 C28 120.9(7) . . ?
C31 C30 H30 119.6 . . ?
C28 C30 H30 119.6 . . ?
C30 C31 C29 119.6(7) . . ?
C30 C31 C32 119.6(6) . . ?
C29 C31 C32 120.8(7) . . ?
N4 C32 N5 124.4(6) . . ?
N4 C32 C31 120.0(6) . . ?
N5 C32 C31 115.6(6) . . ?
N5 C33 N6 124.7(6) . . ?
N5 C33 C34 117.0(6) . . ?
N6 C33 C34 118.3(6) . . ?
C35 C34 C40 120.1(7) . . ?
C35 C34 C33 120.4(6) . . ?
C40 C34 C33 119.5(6) . . ?
C34 C35 C36 119.7(7) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 121.5(7) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C39 C37 C36 118.6(7) . . ?
C39 C37 C38 120.5(6) . . ?
C36 C37 C38 120.9(7) . . ?
O9 C38 O10 119.9(6) . . ?
O9 C38 C37 121.0(6) . . ?
O10 C38 C37 119.1(6) . . ?
O9 C38 Tb2 60.6(3) . 1_554 ?
O10 C38 Tb2 60.5(4) . 1_554 ?
C37 C38 Tb2 168.7(5) . 1_554 ?
C37 C39 C40 120.9(7) . . ?
C37 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C34 C40 C39 119.1(7) . . ?
C34 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N4 C41 N6 123.8(6) . . ?
N4 C41 C42 118.9(6) . . ?
N6 C41 C42 117.3(6) . . ?
C44 C42 C43 118.6(7) . . ?
C44 C42 C41 119.8(6) . . ?
C43 C42 C41 121.6(6) . . ?
C45 C43 C42 120.1(7) . . ?
C45 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C44 C46 120.4(6) . . ?
C42 C44 H44 119.8 . . ?
C46 C44 H44 119.8 . . ?
C47 C45 C43 121.4(7) . . ?
C47 C45 H45 119.3 . . ?
C43 C45 H45 119.3 . . ?
C47 C46 C44 120.8(7) . . ?
C47 C46 H46 119.6 . . ?
C44 C46 H46 119.6 . . ?
C45 C47 C46 118.7(7) . . ?
C45 C47 C48 121.6(6) . . ?
C46 C47 C48 119.6(6) . . ?
O12 C48 O11 121.7(6) . . ?
O12 C48 C47 120.2(6) . . ?
O11 C48 C47 118.1(6) . . ?
O12 C48 Tb2 65.4(4) . . ?
O11 C48 Tb2 56.3(3) . . ?
C47 C48 Tb2 174.3(5) . . ?
S1 C49 H49A 109.5 . . ?
S1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S2 C51 H51A 109.5 . . ?
S2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
S2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S2 C52 H52A 109.5 . . ?
S2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
S2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
S4 C55 H55A 109.5 . . ?
S4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S4 C56 H56A 109.5 . . ?
S4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S5 C57 H57A 109.5 . . ?
S5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S5 C58 H58A 109.5 . . ?
S5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S6 C59 H59A 109.5 . . ?
S6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O15 C61 H61A 109.5 . . ?
O15 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O15 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 690.3 188.9
_platon_squeeze_details          
;
;



_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.657
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.196
