# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1060203'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H62 N16 O29 Pr2 S6'
_chemical_formula_weight         2209.66

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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.3644(8)
_cell_length_b                   16.2122(8)
_cell_length_c                   16.2003(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5170(10)
_cell_angle_gamma                90.00
_cell_volume                     4434.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  ?
_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            21418
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.25
_reflns_number_total             8002
_reflns_number_gt                6276
_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)+(0.0336P)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         8002
_refine_ls_number_parameters     620
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_restrained_S_all      1.228
_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 0.6633(2) 0.3471(2) 0.5725(3) 0.0365(10) Uani 1 1 d . . .
H1 H 0.6657 0.3243 0.6257 0.044 Uiso 1 1 calc R . .
C2 C 0.6107(2) 0.3130(3) 0.5027(3) 0.0377(11) Uani 1 1 d . . .
H2 H 0.5790 0.2686 0.5096 0.045 Uiso 1 1 calc R . .
C3 C 0.6063(2) 0.3453(3) 0.4247(3) 0.0389(11) Uani 1 1 d . . .
H3 H 0.5713 0.3235 0.3773 0.047 Uiso 1 1 calc R . .
C4 C 0.6551(2) 0.4119(3) 0.4163(3) 0.0338(10) Uani 1 1 d . . .
C5 C 0.6553(3) 0.4519(3) 0.3379(3) 0.0398(11) Uani 1 1 d . . .
C6 C 0.7016(3) 0.5182(3) 0.3317(3) 0.0424(11) Uani 1 1 d . . .
C7 C 0.7572(2) 0.5492(3) 0.4045(3) 0.0380(10) Uani 1 1 d . . .
C8 C 0.8096(3) 0.6138(3) 0.4013(3) 0.0537(13) Uani 1 1 d . . .
H8 H 0.8083 0.6406 0.3502 0.064 Uiso 1 1 calc R . .
C9 C 0.8623(3) 0.6374(3) 0.4727(3) 0.0563(14) Uani 1 1 d . . .
H9 H 0.8980 0.6799 0.4713 0.068 Uiso 1 1 calc R . .
C10 C 0.8620(3) 0.5967(3) 0.5485(3) 0.0479(12) Uani 1 1 d . . .
H10 H 0.8989 0.6125 0.5974 0.057 Uiso 1 1 calc R . .
C11 C 0.7598(2) 0.5118(2) 0.4832(2) 0.0299(9) Uani 1 1 d . . .
C12 C 0.7075(2) 0.4432(2) 0.4891(2) 0.0293(9) Uani 1 1 d . . .
C13 C 0.6327(4) 0.4964(4) 0.2078(3) 0.0709(17) Uani 1 1 d . . .
H13 H 0.6111 0.5005 0.1498 0.085 Uiso 1 1 calc R . .
C14 C 0.5733(2) 0.5860(2) 0.5204(2) 0.0271(9) Uani 1 1 d . . .
C15 C 0.5689(2) 0.6147(3) 0.4408(3) 0.0353(10) Uani 1 1 d . . .
H15 H 0.6007 0.6587 0.4326 0.042 Uiso 1 1 calc R . .
C16 C 0.5169(2) 0.5787(3) 0.3712(3) 0.0354(10) Uani 1 1 d . . .
H16 H 0.5139 0.5989 0.3168 0.042 Uiso 1 1 calc R . .
C17 C 0.5265(2) 0.5179(2) 0.5360(2) 0.0274(9) Uani 1 1 d . . .
C18 C 0.4710(2) 0.5145(2) 0.3828(3) 0.0315(9) Uani 1 1 d . . .
H18 H 0.4369 0.4910 0.3358 0.038 Uiso 1 1 calc R . .
C19 C 0.8817(2) 0.3294(3) 0.5110(3) 0.0377(11) Uani 1 1 d . . .
C20 C 0.8922(3) 0.3705(3) 0.4414(3) 0.0440(11) Uani 1 1 d . . .
H20 H 0.9281 0.4140 0.4475 0.053 Uiso 1 1 calc R . .
C21 C 0.8488(3) 0.3474(3) 0.3602(3) 0.0507(13) Uani 1 1 d . . .
H21 H 0.8562 0.3755 0.3126 0.061 Uiso 1 1 calc R . .
C22 C 0.7963(3) 0.2845(3) 0.3510(3) 0.0468(12) Uani 1 1 d . . .
H22 H 0.7680 0.2702 0.2968 0.056 Uiso 1 1 calc R . .
C23 C 0.7832(2) 0.2400(3) 0.4215(3) 0.0369(10) Uani 1 1 d . . .
C24 C 0.7281(2) 0.3263(3) 0.9143(3) 0.0394(11) Uani 1 1 d . . .
C25 C 0.7185(3) 0.3672(3) 0.9845(3) 0.0469(12) Uani 1 1 d . . .
H25 H 0.6821 0.4101 0.9787 0.056 Uiso 1 1 calc R . .
C26 C 0.7626(3) 0.3455(3) 1.0651(3) 0.0448(12) Uani 1 1 d . . .
H26 H 0.7557 0.3746 1.1124 0.054 Uiso 1 1 calc R . .
C27 C 0.8153(3) 0.2828(3) 1.0753(3) 0.0405(11) Uani 1 1 d . . .
H27 H 0.8438 0.2687 1.1295 0.049 Uiso 1 1 calc R . .
C28 C 0.8276(2) 0.2620(3) 0.5038(3) 0.0355(10) Uani 1 1 d . . .
C29 C 0.9396(2) 0.3681(2) 0.8585(3) 0.0342(10) Uani 1 1 d . . .
H29 H 0.9449 0.3434 0.8083 0.041 Uiso 1 1 calc R . .
C30 C 0.9864(2) 0.3385(2) 0.9350(3) 0.0354(10) Uani 1 1 d . . .
H30 H 1.0224 0.2960 0.9351 0.043 Uiso 1 1 calc R . .
C31 C 0.9786(2) 0.3727(2) 1.0093(3) 0.0343(10) Uani 1 1 d . . .
H31 H 1.0083 0.3532 1.0610 0.041 Uiso 1 1 calc R . .
C32 C 0.9251(2) 0.4377(2) 1.0069(2) 0.0266(9) Uani 1 1 d . . .
C33 C 0.9119(2) 0.4780(2) 1.0807(3) 0.0296(9) Uani 1 1 d . . .
C34 C 0.9140(3) 0.5180(3) 1.2071(3) 0.0423(11) Uani 1 1 d . . .
H34 H 0.9269 0.5232 1.2659 0.051 Uiso 1 1 calc R . .
C35 C 0.8569(2) 0.5397(2) 1.0740(3) 0.0337(10) Uani 1 1 d . . .
C36 C 0.8105(2) 0.5693(3) 0.9960(3) 0.0395(11) Uani 1 1 d . . .
C37 C 0.7569(3) 0.6346(3) 0.9879(3) 0.0627(15) Uani 1 1 d . . .
H37 H 0.7504 0.6627 1.0359 0.075 Uiso 1 1 calc R . .
C38 C 0.7147(4) 0.6568(4) 0.9103(3) 0.093(2) Uani 1 1 d . . .
H38 H 0.6781 0.6996 0.9040 0.112 Uiso 1 1 calc R . .
C39 C 0.7270(3) 0.6145(4) 0.8397(3) 0.0762(19) Uani 1 1 d . . .
H39 H 0.6968 0.6294 0.7865 0.091 Uiso 1 1 calc R . .
C40 C 0.8217(2) 0.5310(2) 0.9216(3) 0.0327(10) Uani 1 1 d . . .
C41 C 0.8797(2) 0.4645(2) 0.9278(2) 0.0273(9) Uani 1 1 d . . .
Pr1 Pr 0.798492(13) 0.480174(14) 0.704451(14) 0.02799(9) Uani 1 1 d . . .
N1 N 0.71043(18) 0.41064(19) 0.5670(2) 0.0309(8) Uani 1 1 d . . .
N2 N 0.81154(19) 0.5364(2) 0.5545(2) 0.0338(8) Uani 1 1 d . . .
N3 N 0.6876(3) 0.5466(3) 0.2488(3) 0.0619(12) Uani 1 1 d . . .
N4 N 0.6102(2) 0.4383(3) 0.2567(2) 0.0551(11) Uani 1 1 d . . .
H4 H 0.5751 0.4005 0.2407 0.066 Uiso 1 1 calc R . .
N5 N 0.88810(18) 0.42939(19) 0.8532(2) 0.0297(8) Uani 1 1 d . . .
N6 N 0.7796(2) 0.5539(2) 0.8443(2) 0.0462(10) Uani 1 1 d . . .
N7 N 0.9481(2) 0.4645(2) 1.1655(2) 0.0385(9) Uani 1 1 d . . .
N8 N 0.8587(2) 0.5639(2) 1.1557(2) 0.0403(9) Uani 1 1 d . . .
H8A H 0.8299 0.6014 1.1709 0.048 Uiso 1 1 calc R . .
O1 O 0.69277(15) 0.57489(16) 0.65240(17) 0.0360(7) Uani 1 1 d . . .
O2 O 0.67921(18) 0.69984(19) 0.5697(2) 0.0575(9) Uani 1 1 d . . .
O3 O 0.58959(17) 0.67118(19) 0.6593(2) 0.0534(9) Uani 1 1 d . . .
O4 O 0.88421(16) 0.38185(18) 0.66383(18) 0.0430(8) Uani 1 1 d . . .
O5 O 0.98756(18) 0.2906(2) 0.6470(2) 0.0632(10) Uani 1 1 d . . .
O6 O 0.98617(19) 0.4325(2) 0.5969(2) 0.0619(10) Uani 1 1 d . . .
O7 O 0.72171(17) 0.38491(19) 0.76377(18) 0.0490(8) Uani 1 1 d . . .
O8 O 0.6177(2) 0.4216(3) 0.8305(2) 0.0858(13) Uani 1 1 d . . .
O9 O 0.62517(19) 0.2842(2) 0.7763(2) 0.0743(12) Uani 1 1 d . . .
O10 O 0.90537(17) 0.57908(18) 0.7442(2) 0.0437(8) Uani 1 1 d D . .
H10A H 0.897(2) 0.6292(13) 0.740(3) 0.066 Uiso 1 1 d D . .
H10B H 0.9521(15) 0.568(2) 0.774(3) 0.066 Uiso 1 1 d D . .
O1W O 0.24847(18) 0.3154(2) 0.80410(19) 0.0556(9) Uani 1 1 d . . .
H1WA H 0.2700 0.2824 0.8429 0.083 Uiso 1 1 d R . .
H1WB H 0.2803 0.3535 0.7980 0.083 Uiso 1 1 d R . .
O2W O 0.4935(3) 0.1923(3) 0.6975(3) 0.138(2) Uani 1 1 d . . .
H2WA H 0.4660 0.1593 0.6602 0.207 Uiso 1 1 d R . .
H2WB H 0.4700 0.1861 0.7373 0.207 Uiso 1 1 d R . .
O3W O 0.8715(6) 0.7273(6) 0.7921(7) 0.121(3) Uiso 0.50 1 d P . .
O4W O 0.9015(3) 0.7416(4) 0.7176(4) 0.0455(15) Uiso 0.50 1 d P . .
O5W O 0.5247(5) 0.8384(5) 0.6210(6) 0.101(3) Uiso 0.50 1 d P . .
O6W O 0.5430(11) 0.8353(11) 0.4919(12) 0.102(6) Uiso 0.25 1 d P . .
O7W O 0.4897(12) 0.8827(13) 0.4581(14) 0.117(7) Uiso 0.25 1 d P . .
O8W O 0.544(2) 0.950(2) 0.458(2) 0.224(14) Uiso 0.25 1 d P . .
O9W O 0.4658(12) 0.9691(13) 0.5398(14) 0.116(7) Uiso 0.25 1 d P . .
S1 S 0.63806(6) 0.63807(7) 0.60613(7) 0.0363(3) Uani 1 1 d . . .
S2 S 0.94096(7) 0.36172(8) 0.61118(7) 0.0438(3) Uani 1 1 d . . .
S3 S 0.66689(7) 0.35663(9) 0.81440(8) 0.0528(3) 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
C1 N1 1.332(5) . ?
C1 C2 1.390(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.354(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9300 . ?
C4 C12 1.404(5) . ?
C4 C5 1.427(6) . ?
C5 C6 1.361(6) . ?
C5 N4 1.382(5) . ?
C6 N3 1.387(6) . ?
C6 C7 1.429(6) . ?
C7 C8 1.396(6) . ?
C7 C11 1.403(5) . ?
C8 C9 1.351(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.330(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.347(5) . ?
C11 C12 1.453(5) . ?
C12 N1 1.357(5) . ?
C13 N3 1.310(7) . ?
C13 N4 1.346(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(5) . ?
C14 C17 1.428(5) . ?
C14 S1 1.782(4) . ?
C15 C16 1.398(5) . ?
C15 H15 0.9300 . ?
C16 C18 1.351(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.407(5) 3_666 ?
C17 C17 1.430(7) 3_666 ?
C18 C17 1.407(5) 3_666 ?
C18 H18 0.9300 . ?
C19 C20 1.358(6) . ?
C19 C28 1.428(6) . ?
C19 S2 1.786(4) . ?
C20 C21 1.406(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.352(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.415(6) . ?
C22 H22 0.9300 . ?
C23 C28 1.420(6) . ?
C23 C24 1.425(6) 4_565 ?
C24 C25 1.359(6) . ?
C24 C23 1.425(6) 4_566 ?
C24 S3 1.785(4) . ?
C25 C26 1.396(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.352(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.425(6) 4_566 ?
C27 H27 0.9300 . ?
C28 C27 1.425(6) 4_565 ?
C29 N5 1.326(5) . ?
C29 C30 1.399(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.399(5) . ?
C31 H31 0.9300 . ?
C32 C41 1.408(5) . ?
C32 C33 1.427(5) . ?
C33 C35 1.370(5) . ?
C33 N7 1.388(5) . ?
C34 N7 1.319(5) . ?
C34 N8 1.340(5) . ?
C34 H34 0.9300 . ?
C35 N8 1.373(5) . ?
C35 C36 1.414(6) . ?
C36 C37 1.395(6) . ?
C36 C40 1.409(5) . ?
C37 C38 1.348(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(7) . ?
C38 H38 0.9300 . ?
C39 N6 1.331(5) . ?
C39 H39 0.9300 . ?
C40 N6 1.346(5) . ?
C40 C41 1.462(5) . ?
C41 N5 1.374(5) . ?
Pr1 O4 2.376(3) . ?
Pr1 O7 2.384(3) . ?
Pr1 O1 2.391(3) . ?
Pr1 O10 2.423(3) . ?
Pr1 N1 2.642(3) . ?
Pr1 N6 2.649(3) . ?
Pr1 N2 2.654(3) . ?
Pr1 N5 2.675(3) . ?
N4 H4 0.8600 . ?
N8 H8A 0.8600 . ?
O1 S1 1.477(3) . ?
O2 S1 1.435(3) . ?
O3 S1 1.442(3) . ?
O4 S2 1.483(3) . ?
O5 S2 1.450(3) . ?
O6 S2 1.439(3) . ?
O7 S3 1.468(3) . ?
O8 S3 1.418(4) . ?
O9 S3 1.440(4) . ?
O10 H10A 0.824(18) . ?
O10 H10B 0.860(18) . ?
O1W H1WA 0.8440 . ?
O1W H1WB 0.8495 . ?
O2W H2WA 0.8617 . ?
O2W H2WB 0.8459 . ?
O3W O4W 1.440(10) . ?
O6W O7W 1.23(2) . ?
O7W O8W 1.44(3) . ?
O8W O9W 1.33(3) 3_676 ?
O9W O8W 1.33(3) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C12 119.0(4) . . ?
C3 C4 C5 124.3(4) . . ?
C12 C4 C5 116.6(4) . . ?
C6 C5 N4 105.6(4) . . ?
C6 C5 C4 123.3(4) . . ?
N4 C5 C4 131.0(4) . . ?
C5 C6 N3 111.1(4) . . ?
C5 C6 C7 121.0(4) . . ?
N3 C6 C7 127.9(4) . . ?
C8 C7 C11 118.3(4) . . ?
C8 C7 C6 123.7(4) . . ?
C11 C7 C6 118.0(4) . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.5(5) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C7 121.6(4) . . ?
N2 C11 C12 118.1(3) . . ?
C7 C11 C12 120.2(4) . . ?
N1 C12 C4 121.1(4) . . ?
N1 C12 C11 118.1(3) . . ?
C4 C12 C11 120.8(4) . . ?
N3 C13 N4 114.4(5) . . ?
N3 C13 H13 122.8 . . ?
N4 C13 H13 122.8 . . ?
C15 C14 C17 121.8(4) . . ?
C15 C14 S1 117.6(3) . . ?
C17 C14 S1 120.6(3) . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C18 C16 C15 120.1(4) . . ?
C18 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C14 124.1(4) 3_666 . ?
C18 C17 C17 119.0(5) 3_666 3_666 ?
C14 C17 C17 116.9(4) . 3_666 ?
C16 C18 C17 121.8(4) . 3_666 ?
C16 C18 H18 119.1 . . ?
C17 C18 H18 119.1 3_666 . ?
C20 C19 C28 121.4(4) . . ?
C20 C19 S2 116.7(4) . . ?
C28 C19 S2 121.8(3) . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.9(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C28 118.4(4) . . ?
C22 C23 C24 123.4(4) . 4_565 ?
C28 C23 C24 118.2(4) . 4_565 ?
C25 C24 C23 120.7(4) . 4_566 ?
C25 C24 S3 117.4(4) . . ?
C23 C24 S3 121.9(3) 4_566 . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.7(4) . 4_566 ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 4_566 . ?
C23 C28 C27 118.9(4) . 4_565 ?
C23 C28 C19 118.1(4) . . ?
C27 C28 C19 123.0(4) 4_565 . ?
N5 C29 C30 123.9(4) . . ?
N5 C29 H29 118.0 . . ?
C30 C29 H29 118.0 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C41 119.0(4) . . ?
C31 C32 C33 123.9(4) . . ?
C41 C32 C33 117.1(3) . . ?
C35 C33 N7 109.8(4) . . ?
C35 C33 C32 120.9(4) . . ?
N7 C33 C32 129.3(4) . . ?
N7 C34 N8 112.8(4) . . ?
N7 C34 H34 123.6 . . ?
N8 C34 H34 123.6 . . ?
C33 C35 N8 105.8(4) . . ?
C33 C35 C36 124.0(4) . . ?
N8 C35 C36 130.2(4) . . ?
C37 C36 C40 118.5(4) . . ?
C37 C36 C35 124.6(4) . . ?
C40 C36 C35 116.8(4) . . ?
C38 C37 C36 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 118.8(5) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
N6 C39 C38 123.5(5) . . ?
N6 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
N6 C40 C36 121.3(4) . . ?
N6 C40 C41 118.9(3) . . ?
C36 C40 C41 119.8(4) . . ?
N5 C41 C32 121.4(3) . . ?
N5 C41 C40 117.2(3) . . ?
C32 C41 C40 121.4(3) . . ?
O4 Pr1 O7 97.04(11) . . ?
O4 Pr1 O1 144.31(9) . . ?
O7 Pr1 O1 95.89(10) . . ?
O4 Pr1 O10 91.55(10) . . ?
O7 Pr1 O10 141.93(11) . . ?
O1 Pr1 O10 98.39(10) . . ?
O4 Pr1 N1 75.93(10) . . ?
O7 Pr1 N1 78.19(10) . . ?
O1 Pr1 N1 74.41(9) . . ?
O10 Pr1 N1 139.72(11) . . ?
O4 Pr1 N6 138.63(10) . . ?
O7 Pr1 N6 75.80(12) . . ?
O1 Pr1 N6 76.90(10) . . ?
O10 Pr1 N6 73.42(12) . . ?
N1 Pr1 N6 138.64(10) . . ?
O4 Pr1 N2 77.52(10) . . ?
O7 Pr1 N2 140.08(10) . . ?
O1 Pr1 N2 71.29(10) . . ?
O10 Pr1 N2 77.98(11) . . ?
N1 Pr1 N2 62.04(10) . . ?
N6 Pr1 N2 133.01(11) . . ?
O4 Pr1 N5 76.88(9) . . ?
O7 Pr1 N5 72.53(10) . . ?
O1 Pr1 N5 138.81(9) . . ?
O10 Pr1 N5 73.52(10) . . ?
N1 Pr1 N5 136.77(10) . . ?
N6 Pr1 N5 62.00(10) . . ?
N2 Pr1 N5 140.76(10) . . ?
C1 N1 C12 118.2(4) . . ?
C1 N1 Pr1 121.2(3) . . ?
C12 N1 Pr1 120.4(3) . . ?
C10 N2 C11 118.3(4) . . ?
C10 N2 Pr1 121.1(3) . . ?
C11 N2 Pr1 120.0(3) . . ?
C13 N3 C6 103.1(4) . . ?
C13 N4 C5 105.7(4) . . ?
C13 N4 H4 127.2 . . ?
C5 N4 H4 127.2 . . ?
C29 N5 C41 117.6(3) . . ?
C29 N5 Pr1 122.0(3) . . ?
C41 N5 Pr1 120.4(2) . . ?
C39 N6 C40 118.2(4) . . ?
C39 N6 Pr1 120.4(3) . . ?
C40 N6 Pr1 121.4(3) . . ?
C34 N7 C33 104.4(3) . . ?
C34 N8 C35 107.1(4) . . ?
C34 N8 H8A 126.5 . . ?
C35 N8 H8A 126.5 . . ?
S1 O1 Pr1 167.01(17) . . ?
S2 O4 Pr1 148.27(19) . . ?
S3 O7 Pr1 157.6(2) . . ?
Pr1 O10 H10A 122(3) . . ?
Pr1 O10 H10B 125(3) . . ?
H10A O10 H10B 112(3) . . ?
H1WA O1W H1WB 111.2 . . ?
H2WA O2W H2WB 100.0 . . ?
O6W O7W O8W 93(2) . . ?
O9W O8W O7W 131(3) 3_676 . ?
O2 S1 O3 113.7(2) . . ?
O2 S1 O1 111.70(18) . . ?
O3 S1 O1 110.54(18) . . ?
O2 S1 C14 107.11(19) . . ?
O3 S1 C14 106.97(18) . . ?
O1 S1 C14 106.33(17) . . ?
O6 S2 O5 115.1(2) . . ?
O6 S2 O4 112.19(19) . . ?
O5 S2 O4 109.2(2) . . ?
O6 S2 C19 107.9(2) . . ?
O5 S2 C19 106.2(2) . . ?
O4 S2 C19 105.58(18) . . ?
O8 S3 O9 114.8(3) . . ?
O8 S3 O7 111.6(2) . . ?
O9 S3 O7 110.0(2) . . ?
O8 S3 C24 107.1(2) . . ?
O9 S3 C24 107.3(2) . . ?
O7 S3 C24 105.41(19) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1060204'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H62 N16 O29 S6 Sm2'
_chemical_formula_weight         2228.54

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.3435(16)
_cell_length_b                   16.1923(16)
_cell_length_c                   16.0934(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.429(2)
_cell_angle_gamma                90.00
_cell_volume                     4396.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2236
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  ?
_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            19461
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7797
_reflns_number_gt                4863
_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)+(0.0336P)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         7797
_refine_ls_number_parameters     620
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.6640(4) 0.3469(4) 0.5759(4) 0.0376(19) Uani 1 1 d . . .
H1 H 0.6666 0.3245 0.6297 0.045 Uiso 1 1 calc R . .
C2 C 0.6111(4) 0.3114(5) 0.5059(4) 0.0389(19) Uani 1 1 d . . .
H2 H 0.5797 0.2666 0.5132 0.047 Uiso 1 1 calc R . .
C3 C 0.6069(4) 0.3438(4) 0.4279(5) 0.040(2) Uani 1 1 d . . .
H3 H 0.5716 0.3220 0.3805 0.049 Uiso 1 1 calc R . .
C4 C 0.6559(4) 0.4107(4) 0.4180(4) 0.0323(18) Uani 1 1 d . . .
C5 C 0.6571(4) 0.4499(5) 0.3391(4) 0.0371(19) Uani 1 1 d . . .
C6 C 0.7034(4) 0.5168(5) 0.3336(4) 0.0409(19) Uani 1 1 d . . .
C7 C 0.7590(4) 0.5480(5) 0.4065(4) 0.0367(19) Uani 1 1 d . . .
C8 C 0.8114(5) 0.6120(5) 0.4025(5) 0.050(2) Uani 1 1 d . . .
H8 H 0.8109 0.6378 0.3507 0.060 Uiso 1 1 calc R . .
C9 C 0.8633(5) 0.6364(5) 0.4748(5) 0.055(2) Uani 1 1 d . . .
H9 H 0.8986 0.6793 0.4734 0.066 Uiso 1 1 calc R . .
C10 C 0.8631(4) 0.5960(5) 0.5521(4) 0.043(2) Uani 1 1 d . . .
H10 H 0.9000 0.6119 0.6012 0.052 Uiso 1 1 calc R . .
C11 C 0.7599(4) 0.5109(4) 0.4846(4) 0.0262(16) Uani 1 1 d . . .
C12 C 0.7070(4) 0.4427(4) 0.4914(4) 0.0248(16) Uani 1 1 d . . .
C13 C 0.6348(5) 0.4954(6) 0.2081(5) 0.066(3) Uani 1 1 d . . .
H13 H 0.6137 0.4993 0.1496 0.080 Uiso 1 1 calc R . .
C14 C 0.5751(4) 0.5856(4) 0.5216(4) 0.0290(17) Uani 1 1 d . . .
C15 C 0.5701(4) 0.6138(4) 0.4405(4) 0.0346(18) Uani 1 1 d . . .
H15 H 0.6021 0.6575 0.4314 0.042 Uiso 1 1 calc R . .
C16 C 0.5174(4) 0.5777(5) 0.3710(4) 0.041(2) Uani 1 1 d . . .
H16 H 0.5147 0.5978 0.3163 0.049 Uiso 1 1 calc R . .
C17 C 0.5267(4) 0.5180(4) 0.5358(4) 0.0269(16) Uani 1 1 d . . .
C18 C 0.4704(4) 0.5140(4) 0.3820(4) 0.0320(17) Uani 1 1 d . . .
H18 H 0.4357 0.4910 0.3348 0.038 Uiso 1 1 calc R . .
C19 C 0.8801(4) 0.3283(4) 0.5113(4) 0.0336(18) Uani 1 1 d . . .
C20 C 0.8906(4) 0.3708(5) 0.4416(5) 0.045(2) Uani 1 1 d . . .
H20 H 0.9253 0.4154 0.4480 0.055 Uiso 1 1 calc R . .
C21 C 0.8485(5) 0.3462(5) 0.3601(5) 0.051(2) Uani 1 1 d . . .
H21 H 0.8566 0.3737 0.3121 0.061 Uiso 1 1 calc R . .
C22 C 0.7958(4) 0.2825(5) 0.3502(4) 0.044(2) Uani 1 1 d . . .
H22 H 0.7681 0.2673 0.2957 0.053 Uiso 1 1 calc R . .
C23 C 0.7827(4) 0.2393(5) 0.4219(4) 0.0353(18) Uani 1 1 d . . .
C24 C 0.7281(4) 0.3268(5) 0.9160(4) 0.039(2) Uani 1 1 d . . .
C25 C 0.7182(4) 0.3697(5) 0.9871(5) 0.046(2) Uani 1 1 d . . .
H25 H 0.6824 0.4133 0.9812 0.055 Uiso 1 1 calc R . .
C26 C 0.7625(5) 0.3471(5) 1.0678(4) 0.044(2) Uani 1 1 d . . .
H26 H 0.7562 0.3762 1.1157 0.052 Uiso 1 1 calc R . .
C27 C 0.8145(4) 0.2834(5) 1.0774(4) 0.0388(19) Uani 1 1 d . . .
H27 H 0.8427 0.2685 1.1318 0.047 Uiso 1 1 calc R . .
C28 C 0.8263(4) 0.2607(5) 0.5056(4) 0.0347(18) Uani 1 1 d . . .
C29 C 0.9379(4) 0.3675(4) 0.8569(4) 0.0312(17) Uani 1 1 d . . .
H29 H 0.9429 0.3423 0.8065 0.037 Uiso 1 1 calc R . .
C30 C 0.9849(4) 0.3379(4) 0.9337(4) 0.0343(18) Uani 1 1 d . . .
H30 H 1.0206 0.2950 0.9337 0.041 Uiso 1 1 calc R . .
C31 C 0.9776(4) 0.3725(4) 1.0081(4) 0.0331(18) Uani 1 1 d . . .
H31 H 1.0075 0.3529 1.0599 0.040 Uiso 1 1 calc R . .
C32 C 0.9247(4) 0.4378(4) 1.0063(4) 0.0272(16) Uani 1 1 d . . .
C33 C 0.9122(4) 0.4784(4) 1.0812(4) 0.0270(15) Uani 1 1 d . . .
C34 C 0.9157(4) 0.5179(5) 1.2075(4) 0.0390(19) Uani 1 1 d . . .
H34 H 0.9293 0.5227 1.2667 0.047 Uiso 1 1 calc R . .
C35 C 0.8576(4) 0.5392(4) 1.0747(4) 0.0289(17) Uani 1 1 d . . .
C36 C 0.8101(4) 0.5699(5) 0.9958(4) 0.0374(19) Uani 1 1 d . . .
C37 C 0.7569(5) 0.6351(6) 0.9884(5) 0.068(3) Uani 1 1 d . . .
H37 H 0.7498 0.6623 1.0370 0.081 Uiso 1 1 calc R . .
C38 C 0.7155(6) 0.6589(6) 0.9099(5) 0.092(4) Uani 1 1 d . . .
H38 H 0.6807 0.7034 0.9033 0.110 Uiso 1 1 calc R . .
C39 C 0.7267(5) 0.6149(6) 0.8397(5) 0.077(3) Uani 1 1 d . . .
H39 H 0.6953 0.6289 0.7865 0.093 Uiso 1 1 calc R . .
C40 C 0.8218(4) 0.5311(4) 0.9206(4) 0.0324(17) Uani 1 1 d . . .
C41 C 0.8782(3) 0.4646(4) 0.9259(4) 0.0249(16) Uani 1 1 d . . .
Sm1 Sm 0.79781(2) 0.48033(2) 0.70522(2) 0.02772(12) Uani 1 1 d . . .
N1 N 0.7107(3) 0.4103(3) 0.5702(3) 0.0283(14) Uani 1 1 d . . .
N2 N 0.8123(3) 0.5359(4) 0.5575(3) 0.0325(14) Uani 1 1 d . . .
N3 N 0.6897(4) 0.5458(5) 0.2498(4) 0.060(2) Uani 1 1 d . . .
N4 N 0.6118(4) 0.4374(4) 0.2577(4) 0.0536(19) Uani 1 1 d . . .
H4 H 0.5761 0.4002 0.2416 0.064 Uiso 1 1 calc R . .
N5 N 0.8871(3) 0.4286(3) 0.8512(3) 0.0313(14) Uani 1 1 d . . .
N6 N 0.7785(3) 0.5545(4) 0.8424(3) 0.0435(17) Uani 1 1 d . . .
N7 N 0.9485(3) 0.4646(4) 1.1654(3) 0.0364(15) Uani 1 1 d . . .
N8 N 0.8599(3) 0.5654(4) 1.1563(3) 0.0384(16) Uani 1 1 d . . .
H8A H 0.8319 0.6038 1.1717 0.046 Uiso 1 1 calc R . .
O1 O 0.6934(2) 0.5734(3) 0.6537(3) 0.0339(12) Uani 1 1 d . . .
O2 O 0.6824(3) 0.6979(3) 0.5701(3) 0.0545(15) Uani 1 1 d . . .
O3 O 0.5909(3) 0.6716(3) 0.6602(3) 0.0522(15) Uani 1 1 d . . .
O4 O 0.8816(3) 0.3839(3) 0.6644(3) 0.0412(13) Uani 1 1 d . . .
O5 O 0.9858(3) 0.2923(4) 0.6492(3) 0.0625(17) Uani 1 1 d . . .
O6 O 0.9847(3) 0.4324(4) 0.5977(3) 0.0598(16) Uani 1 1 d . . .
O7 O 0.7221(3) 0.3877(3) 0.7644(3) 0.0447(14) Uani 1 1 d . . .
O8 O 0.6175(3) 0.4255(4) 0.8317(3) 0.082(2) Uani 1 1 d . . .
O9 O 0.6239(3) 0.2874(4) 0.7773(3) 0.0678(18) Uani 1 1 d . . .
O10 O 0.9033(3) 0.5770(3) 0.7446(3) 0.0436(13) Uani 1 1 d D . .
H10A H 0.894(4) 0.6279(16) 0.738(4) 0.065 Uiso 1 1 d D . .
H10B H 0.9498(19) 0.569(4) 0.774(4) 0.065 Uiso 1 1 d D . .
O1W O 0.2482(3) 0.3151(3) 0.8028(3) 0.0528(15) Uani 1 1 d . . .
H1WA H 0.2697 0.2820 0.8417 0.079 Uiso 1 1 d R . .
H1WB H 0.2801 0.3532 0.7967 0.079 Uiso 1 1 d R . .
O2W O 0.4943(4) 0.1927(5) 0.6972(5) 0.140(3) Uani 1 1 d . . .
H2WA H 0.4668 0.1597 0.6600 0.210 Uiso 1 1 d R . .
H2WB H 0.4707 0.1865 0.7370 0.210 Uiso 1 1 d R . .
O3W O 0.8734(7) 0.7242(8) 0.7986(8) 0.084(4) Uiso 0.50 1 d P . .
O4W O 0.8998(6) 0.7394(6) 0.7210(6) 0.048(3) Uiso 0.50 1 d P . .
O5W O 0.5275(8) 0.8366(9) 0.6231(8) 0.103(5) Uiso 0.50 1 d P . .
O6W O 0.5455(17) 0.8354(18) 0.4944(16) 0.094(9) Uiso 0.25 1 d P . .
O7W O 0.4922(16) 0.8842(18) 0.4594(16) 0.087(8) Uiso 0.25 1 d P . .
O8W O 0.545(2) 0.956(3) 0.467(2) 0.168(15) Uiso 0.25 1 d P . .
O9W O 0.4692(18) 0.969(2) 0.5383(18) 0.115(10) Uiso 0.25 1 d P . .
S1 S 0.63967(11) 0.63684(12) 0.60674(11) 0.0356(5) Uani 1 1 d . . .
S2 S 0.93921(12) 0.36236(14) 0.61240(12) 0.0423(5) Uani 1 1 d . . .
S3 S 0.66651(13) 0.35955(16) 0.81555(13) 0.0517(6) 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
C1 N1 1.324(8) . ?
C1 C2 1.400(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(9) . ?
C3 H3 0.9300 . ?
C4 C12 1.401(8) . ?
C4 C5 1.423(9) . ?
C5 C6 1.364(10) . ?
C5 N4 1.377(8) . ?
C6 N3 1.396(8) . ?
C6 C7 1.426(9) . ?
C7 C8 1.390(10) . ?
C7 C11 1.391(8) . ?
C8 C9 1.355(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(9) . ?
C9 H9 0.9300 . ?
C10 N2 1.329(8) . ?
C10 H10 0.9300 . ?
C11 N2 1.368(7) . ?
C11 C12 1.456(8) . ?
C12 N1 1.360(7) . ?
C13 N3 1.313(10) . ?
C13 N4 1.351(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(8) . ?
C14 C17 1.430(9) . ?
C14 S1 1.763(6) . ?
C15 C16 1.398(9) . ?
C15 H15 0.9300 . ?
C16 C18 1.352(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.411(8) 3_666 ?
C17 C17 1.423(12) 3_666 ?
C18 C17 1.411(8) 3_666 ?
C18 H18 0.9300 . ?
C19 C20 1.365(9) . ?
C19 C28 1.426(9) . ?
C19 S2 1.797(7) . ?
C20 C21 1.403(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.412(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.418(10) 4_565 ?
C23 C28 1.426(9) . ?
C24 C25 1.383(9) . ?
C24 C23 1.418(10) 4_566 ?
C24 S3 1.798(7) . ?
C25 C26 1.395(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.356(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(9) 4_566 ?
C27 H27 0.9300 . ?
C28 C27 1.413(9) 4_565 ?
C29 N5 1.313(8) . ?
C29 C30 1.399(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.353(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(9) . ?
C31 H31 0.9300 . ?
C32 C41 1.424(8) . ?
C32 C33 1.434(9) . ?
C33 C35 1.353(9) . ?
C33 N7 1.373(7) . ?
C34 N7 1.307(8) . ?
C34 N8 1.356(8) . ?
C34 H34 0.9300 . ?
C35 N8 1.372(7) . ?
C35 C36 1.433(8) . ?
C36 C37 1.388(9) . ?
C36 C40 1.418(9) . ?
C37 C38 1.357(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(10) . ?
C38 H38 0.9300 . ?
C39 N6 1.321(9) . ?
C39 H39 0.9300 . ?
C40 N6 1.360(8) . ?
C40 C41 1.444(9) . ?
C41 N5 1.377(7) . ?
Sm1 O4 2.330(4) . ?
Sm1 O7 2.337(5) . ?
Sm1 O1 2.354(4) . ?
Sm1 O10 2.379(5) . ?
Sm1 N1 2.601(5) . ?
Sm1 N6 2.603(5) . ?
Sm1 N2 2.608(5) . ?
Sm1 N5 2.633(5) . ?
N4 H4 0.8600 . ?
N8 H8A 0.8600 . ?
O1 S1 1.472(4) . ?
O2 S1 1.441(5) . ?
O3 S1 1.452(5) . ?
O4 S2 1.486(5) . ?
O5 S2 1.439(5) . ?
O6 S2 1.432(6) . ?
O7 S3 1.477(5) . ?
O8 S3 1.427(6) . ?
O9 S3 1.442(6) . ?
O10 H10A 0.84(2) . ?
O10 H10B 0.84(2) . ?
O1W H1WA 0.8412 . ?
O1W H1WB 0.8483 . ?
O2W H2WA 0.8593 . ?
O2W H2WB 0.8414 . ?
O3W O4W 1.448(13) . ?
O6W O7W 1.25(3) . ?
O7W O8W 1.46(4) . ?
O8W O9W 1.24(5) 3_676 ?
O9W O8W 1.24(5) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.1(7) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.2(7) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C12 C4 C3 118.0(6) . . ?
C12 C4 C5 116.7(6) . . ?
C3 C4 C5 125.3(6) . . ?
C6 C5 N4 105.6(6) . . ?
C6 C5 C4 122.8(7) . . ?
N4 C5 C4 131.3(7) . . ?
C5 C6 N3 111.0(7) . . ?
C5 C6 C7 121.6(7) . . ?
N3 C6 C7 127.3(8) . . ?
C8 C7 C11 119.6(6) . . ?
C8 C7 C6 123.4(7) . . ?
C11 C7 C6 117.0(7) . . ?
C9 C8 C7 119.3(7) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.1(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.5(7) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 C7 120.9(6) . . ?
N2 C11 C12 117.8(6) . . ?
C7 C11 C12 121.3(6) . . ?
N1 C12 C4 121.8(6) . . ?
N1 C12 C11 117.9(5) . . ?
C4 C12 C11 120.3(6) . . ?
N3 C13 N4 114.1(7) . . ?
N3 C13 H13 123.0 . . ?
N4 C13 H13 123.0 . . ?
C15 C14 C17 120.0(6) . . ?
C15 C14 S1 118.2(5) . . ?
C17 C14 S1 121.8(5) . . ?
C14 C15 C16 120.5(7) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C18 C16 C15 121.2(7) . . ?
C18 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C17 119.0(8) 3_666 3_666 ?
C18 C17 C14 122.4(6) 3_666 . ?
C17 C17 C14 118.6(7) 3_666 . ?
C16 C18 C17 120.7(6) . 3_666 ?
C16 C18 H18 119.7 . . ?
C17 C18 H18 119.7 3_666 . ?
C20 C19 C28 123.0(6) . . ?
C20 C19 S2 115.6(6) . . ?
C28 C19 S2 121.4(5) . . ?
C19 C20 C21 119.0(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.9(7) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 123.3(6) . 4_565 ?
C22 C23 C28 120.1(7) . . ?
C24 C23 C28 116.6(6) 4_565 . ?
C25 C24 C23 122.1(6) . 4_566 ?
C25 C24 S3 115.7(6) . . ?
C23 C24 S3 122.1(5) 4_566 . ?
C24 C25 C26 119.5(7) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.8(7) . 4_566 ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 4_566 . ?
C27 C28 C23 120.2(7) 4_565 . ?
C27 C28 C19 123.5(6) 4_565 . ?
C23 C28 C19 116.3(6) . . ?
N5 C29 C30 124.4(6) . . ?
N5 C29 H29 117.8 . . ?
C30 C29 H29 117.8 . . ?
C31 C30 C29 119.0(6) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C41 118.7(6) . . ?
C31 C32 C33 123.9(6) . . ?
C41 C32 C33 117.4(6) . . ?
C35 C33 N7 110.4(6) . . ?
C35 C33 C32 120.5(6) . . ?
N7 C33 C32 129.1(6) . . ?
N7 C34 N8 113.2(6) . . ?
N7 C34 H34 123.4 . . ?
N8 C34 H34 123.4 . . ?
C33 C35 N8 106.6(6) . . ?
C33 C35 C36 124.7(6) . . ?
N8 C35 C36 128.6(6) . . ?
C37 C36 C40 119.1(6) . . ?
C37 C36 C35 125.0(6) . . ?
C40 C36 C35 115.8(6) . . ?
C38 C37 C36 119.6(7) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 117.9(8) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
N6 C39 C38 125.2(7) . . ?
N6 C39 H39 117.4 . . ?
C38 C39 H39 117.4 . . ?
N6 C40 C36 120.6(6) . . ?
N6 C40 C41 118.8(6) . . ?
C36 C40 C41 120.6(6) . . ?
N5 C41 C32 120.6(6) . . ?
N5 C41 C40 118.5(5) . . ?
C32 C41 C40 120.9(6) . . ?
O4 Sm1 O7 97.53(17) . . ?
O4 Sm1 O1 143.99(14) . . ?
O7 Sm1 O1 95.47(16) . . ?
O4 Sm1 O10 91.41(17) . . ?
O7 Sm1 O10 141.61(16) . . ?
O1 Sm1 O10 98.85(16) . . ?
O4 Sm1 N1 75.58(16) . . ?
O7 Sm1 N1 77.79(16) . . ?
O1 Sm1 N1 74.62(15) . . ?
O10 Sm1 N1 140.42(17) . . ?
O4 Sm1 N6 139.50(16) . . ?
O7 Sm1 N6 75.82(18) . . ?
O1 Sm1 N6 76.33(16) . . ?
O10 Sm1 N6 73.33(19) . . ?
N1 Sm1 N6 138.24(18) . . ?
O4 Sm1 N2 77.03(16) . . ?
O7 Sm1 N2 140.83(16) . . ?
O1 Sm1 N2 71.76(16) . . ?
O10 Sm1 N2 77.56(17) . . ?
N1 Sm1 N2 63.21(17) . . ?
N6 Sm1 N2 132.29(18) . . ?
O4 Sm1 N5 76.24(16) . . ?
O7 Sm1 N5 72.67(16) . . ?
O1 Sm1 N5 139.77(16) . . ?
O10 Sm1 N5 73.43(17) . . ?
N1 Sm1 N5 135.56(17) . . ?
N6 Sm1 N5 63.56(18) . . ?
N2 Sm1 N5 139.61(17) . . ?
C1 N1 C12 117.8(6) . . ?
C1 N1 Sm1 121.7(4) . . ?
C12 N1 Sm1 120.2(4) . . ?
C10 N2 C11 118.6(6) . . ?
C10 N2 Sm1 121.2(4) . . ?
C11 N2 Sm1 119.6(4) . . ?
C13 N3 C6 103.1(7) . . ?
C13 N4 C5 106.2(7) . . ?
C13 N4 H4 126.9 . . ?
C5 N4 H4 126.9 . . ?
C29 N5 C41 117.9(5) . . ?
C29 N5 Sm1 123.3(4) . . ?
C41 N5 Sm1 118.8(4) . . ?
C39 N6 C40 117.4(6) . . ?
C39 N6 Sm1 122.2(5) . . ?
C40 N6 Sm1 120.3(4) . . ?
C34 N7 C33 104.4(6) . . ?
C34 N8 C35 105.4(6) . . ?
C34 N8 H8A 127.3 . . ?
C35 N8 H8A 127.3 . . ?
S1 O1 Sm1 166.2(3) . . ?
S2 O4 Sm1 149.4(3) . . ?
S3 O7 Sm1 157.8(3) . . ?
Sm1 O10 H10A 120(4) . . ?
Sm1 O10 H10B 128(4) . . ?
H10A O10 H10B 111(3) . . ?
H1WA O1W H1WB 111.1 . . ?
H2WA O2W H2WB 99.7 . . ?
O6W O7W O8W 94(3) . . ?
O9W O8W O7W 131(4) 3_676 . ?
O2 S1 O3 113.7(3) . . ?
O2 S1 O1 111.3(3) . . ?
O3 S1 O1 110.7(3) . . ?
O2 S1 C14 107.4(3) . . ?
O3 S1 C14 106.9(3) . . ?
O1 S1 C14 106.4(3) . . ?
O6 S2 O5 114.4(3) . . ?
O6 S2 O4 112.1(3) . . ?
O5 S2 O4 109.9(3) . . ?
O6 S2 C19 108.3(3) . . ?
O5 S2 C19 106.2(3) . . ?
O4 S2 C19 105.3(3) . . ?
O8 S3 O9 114.6(4) . . ?
O8 S3 O7 111.4(4) . . ?
O9 S3 O7 110.3(3) . . ?
O8 S3 C24 108.2(4) . . ?
O9 S3 C24 106.5(3) . . ?
O7 S3 C24 105.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1060205'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H62 Eu2 N16 O29 S6'
_chemical_formula_weight         2231.76

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'
Eu Eu -0.1578 3.6682 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.3174(17)
_cell_length_b                   16.1834(16)
_cell_length_c                   16.0660(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.431(2)
_cell_angle_gamma                90.00
_cell_volume                     4379.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21852
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7928
_reflns_number_gt                4670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0336P)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         7928
_refine_ls_number_parameters     620
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6632(5) 0.3472(5) 0.5756(5) 0.035(2) Uani 1 1 d . . .
H1 H 0.6651 0.3249 0.6294 0.042 Uiso 1 1 calc R . .
C2 C 0.6110(5) 0.3110(5) 0.5061(5) 0.036(2) Uani 1 1 d . . .
H2 H 0.5800 0.2659 0.5134 0.043 Uiso 1 1 calc R . .
C3 C 0.6068(5) 0.3437(5) 0.4268(5) 0.036(2) Uani 1 1 d . . .
H3 H 0.5723 0.3215 0.3790 0.044 Uiso 1 1 calc R . .
C4 C 0.6548(5) 0.4108(5) 0.4185(5) 0.032(2) Uani 1 1 d . . .
C5 C 0.6576(5) 0.4510(5) 0.3404(5) 0.037(2) Uani 1 1 d . . .
C6 C 0.7025(5) 0.5159(6) 0.3336(5) 0.041(2) Uani 1 1 d . . .
C7 C 0.7592(5) 0.5477(5) 0.4069(5) 0.035(2) Uani 1 1 d . . .
C8 C 0.8120(6) 0.6111(6) 0.4030(5) 0.052(3) Uani 1 1 d . . .
H8 H 0.8125 0.6359 0.3509 0.063 Uiso 1 1 calc R . .
C9 C 0.8623(6) 0.6364(6) 0.4751(6) 0.058(3) Uani 1 1 d . . .
H9 H 0.8968 0.6802 0.4741 0.069 Uiso 1 1 calc R . .
C10 C 0.8620(5) 0.5949(5) 0.5531(5) 0.043(2) Uani 1 1 d . . .
H10 H 0.8988 0.6108 0.6024 0.052 Uiso 1 1 calc R . .
C11 C 0.7595(4) 0.5108(5) 0.4855(5) 0.0315(19) Uani 1 1 d . . .
C12 C 0.7081(4) 0.4431(5) 0.4919(5) 0.032(2) Uani 1 1 d . . .
C13 C 0.6343(6) 0.4949(7) 0.2083(6) 0.068(3) Uani 1 1 d . . .
H13 H 0.6126 0.4994 0.1498 0.081 Uiso 1 1 calc R . .
C14 C 0.5757(4) 0.5847(5) 0.5220(5) 0.0306(19) Uani 1 1 d . . .
C15 C 0.5708(5) 0.6139(5) 0.4406(5) 0.036(2) Uani 1 1 d . . .
H15 H 0.6025 0.6579 0.4319 0.043 Uiso 1 1 calc R . .
C16 C 0.5188(5) 0.5780(5) 0.3713(5) 0.037(2) Uani 1 1 d . . .
H16 H 0.5164 0.5980 0.3165 0.044 Uiso 1 1 calc R . .
C17 C 0.5263(4) 0.5186(5) 0.5366(4) 0.0272(17) Uani 1 1 d . . .
C18 C 0.4714(4) 0.5143(5) 0.3821(5) 0.0328(19) Uani 1 1 d . . .
H18 H 0.4365 0.4919 0.3345 0.039 Uiso 1 1 calc R . .
C19 C 0.8789(5) 0.3279(5) 0.5122(5) 0.035(2) Uani 1 1 d . . .
C20 C 0.8893(5) 0.3699(5) 0.4404(5) 0.043(2) Uani 1 1 d . . .
H20 H 0.9237 0.4147 0.4461 0.052 Uiso 1 1 calc R . .
C21 C 0.8476(5) 0.3444(5) 0.3593(5) 0.045(2) Uani 1 1 d . . .
H21 H 0.8560 0.3709 0.3108 0.054 Uiso 1 1 calc R . .
C22 C 0.7955(5) 0.2818(5) 0.3509(5) 0.045(2) Uani 1 1 d . . .
H22 H 0.7679 0.2667 0.2962 0.054 Uiso 1 1 calc R . .
C23 C 0.7811(5) 0.2378(5) 0.4219(5) 0.033(2) Uani 1 1 d . . .
C24 C 0.7278(5) 0.3288(5) 0.9168(5) 0.037(2) Uani 1 1 d . . .
C25 C 0.7181(5) 0.3694(6) 0.9870(6) 0.046(2) Uani 1 1 d . . .
H25 H 0.6818 0.4126 0.9813 0.055 Uiso 1 1 calc R . .
C26 C 0.7621(5) 0.3470(5) 1.0679(5) 0.046(2) Uani 1 1 d . . .
H26 H 0.7559 0.3760 1.1159 0.055 Uiso 1 1 calc R . .
C27 C 0.8143(5) 0.2827(5) 1.0771(5) 0.043(2) Uani 1 1 d . . .
H27 H 0.8431 0.2680 1.1314 0.052 Uiso 1 1 calc R . .
C28 C 0.8251(5) 0.2615(5) 0.5056(5) 0.036(2) Uani 1 1 d . . .
C29 C 0.9381(5) 0.3675(5) 0.8560(5) 0.034(2) Uani 1 1 d . . .
H29 H 0.9432 0.3430 0.8053 0.041 Uiso 1 1 calc R . .
C30 C 0.9847(5) 0.3380(5) 0.9321(5) 0.035(2) Uani 1 1 d . . .
H30 H 1.0210 0.2957 0.9318 0.042 Uiso 1 1 calc R . .
C31 C 0.9767(5) 0.3720(5) 1.0083(5) 0.035(2) Uani 1 1 d . . .
H31 H 1.0057 0.3510 1.0601 0.042 Uiso 1 1 calc R . .
C32 C 0.9254(4) 0.4373(5) 1.0071(5) 0.0287(19) Uani 1 1 d . . .
C33 C 0.9126(4) 0.4789(5) 1.0808(5) 0.0283(17) Uani 1 1 d . . .
C34 C 0.9153(5) 0.5185(5) 1.2074(5) 0.040(2) Uani 1 1 d . . .
H34 H 0.9285 0.5234 1.2667 0.048 Uiso 1 1 calc R . .
C35 C 0.8580(4) 0.5397(5) 1.0745(5) 0.0293(19) Uani 1 1 d . . .
C36 C 0.8111(4) 0.5704(5) 0.9954(5) 0.032(2) Uani 1 1 d . . .
C37 C 0.7582(6) 0.6345(6) 0.9893(5) 0.065(3) Uani 1 1 d . . .
H37 H 0.7518 0.6618 1.0382 0.078 Uiso 1 1 calc R . .
C38 C 0.7149(7) 0.6579(7) 0.9097(6) 0.087(4) Uani 1 1 d . . .
H38 H 0.6785 0.7010 0.9033 0.104 Uiso 1 1 calc R . .
C39 C 0.7275(6) 0.6146(6) 0.8390(6) 0.071(3) Uani 1 1 d . . .
H39 H 0.6973 0.6296 0.7854 0.085 Uiso 1 1 calc R . .
C40 C 0.8216(4) 0.5312(5) 0.9208(5) 0.0309(19) Uani 1 1 d . . .
C41 C 0.8786(4) 0.4644(4) 0.9266(5) 0.0268(18) Uani 1 1 d . . .
Eu1 Eu 0.79753(2) 0.48032(2) 0.70543(2) 0.02782(13) Uani 1 1 d . . .
N1 N 0.7100(4) 0.4106(4) 0.5714(4) 0.0279(15) Uani 1 1 d . . .
N2 N 0.8125(4) 0.5357(4) 0.5585(4) 0.0325(16) Uani 1 1 d . . .
N3 N 0.6893(5) 0.5446(5) 0.2497(5) 0.056(2) Uani 1 1 d . . .
N4 N 0.6113(4) 0.4358(5) 0.2583(4) 0.054(2) Uani 1 1 d . . .
H4 H 0.5762 0.3978 0.2427 0.065 Uiso 1 1 calc R . .
N5 N 0.8863(4) 0.4291(4) 0.8514(4) 0.0304(16) Uani 1 1 d . . .
N6 N 0.7789(4) 0.5542(4) 0.8424(4) 0.0416(18) Uani 1 1 d . . .
N7 N 0.9482(4) 0.4655(4) 1.1657(4) 0.0372(17) Uani 1 1 d . . .
N8 N 0.8603(4) 0.5653(4) 1.1561(4) 0.0402(18) Uani 1 1 d . . .
H8A H 0.8322 0.6038 1.1714 0.048 Uiso 1 1 calc R . .
O1 O 0.6929(3) 0.5728(3) 0.6539(3) 0.0343(13) Uani 1 1 d . . .
O2 O 0.6833(3) 0.6969(3) 0.5695(4) 0.0554(18) Uani 1 1 d . . .
O3 O 0.5910(3) 0.6711(3) 0.6599(3) 0.0508(17) Uani 1 1 d . . .
O4 O 0.8809(3) 0.3844(3) 0.6644(3) 0.0398(14) Uani 1 1 d . . .
O5 O 0.9848(3) 0.2917(4) 0.6500(4) 0.0609(19) Uani 1 1 d . . .
O6 O 0.9845(4) 0.4328(4) 0.5983(4) 0.0602(18) Uani 1 1 d . . .
O7 O 0.7224(3) 0.3879(3) 0.7645(3) 0.0452(16) Uani 1 1 d . . .
O8 O 0.6183(4) 0.4265(5) 0.8325(4) 0.078(2) Uani 1 1 d . . .
O9 O 0.6247(4) 0.2888(4) 0.7773(4) 0.070(2) Uani 1 1 d . . .
O10 O 0.9022(3) 0.5760(3) 0.7450(4) 0.0415(15) Uani 1 1 d D . .
H10A H 0.899(4) 0.6272(15) 0.737(5) 0.062 Uiso 1 1 d D . .
H10B H 0.949(2) 0.561(4) 0.768(5) 0.062 Uiso 1 1 d D . .
O1W O 0.2485(3) 0.3152(3) 0.8025(3) 0.0547(17) Uani 1 1 d . . .
H1WA H 0.2700 0.2821 0.8414 0.082 Uiso 1 1 d R . .
H1WB H 0.2803 0.3533 0.7965 0.082 Uiso 1 1 d R . .
O2W O 0.4947(5) 0.1923(6) 0.6968(6) 0.143(4) Uani 1 1 d . . .
H2WA H 0.4672 0.1594 0.6595 0.215 Uiso 1 1 d R . .
H2WB H 0.4712 0.1862 0.7366 0.215 Uiso 1 1 d R . .
O3W O 0.8731(8) 0.7241(8) 0.7998(8) 0.070(4) Uiso 0.50 1 d P . .
O4W O 0.8981(7) 0.7393(7) 0.7219(7) 0.055(3) Uiso 0.50 1 d P . .
O5W O 0.5271(9) 0.8376(9) 0.6208(9) 0.096(5) Uiso 0.50 1 d P . .
O6W O 0.5405(19) 0.8389(19) 0.4945(18) 0.088(10) Uiso 0.25 1 d P . .
O7W O 0.487(2) 0.886(2) 0.457(2) 0.093(10) Uiso 0.25 1 d P . .
O8W O 0.542(3) 0.958(3) 0.465(3) 0.170(18) Uiso 0.25 1 d P . .
O9W O 0.471(2) 0.961(3) 0.533(2) 0.138(14) Uiso 0.25 1 d P . .
S1 S 0.64011(12) 0.63671(13) 0.60699(13) 0.0363(5) Uani 1 1 d . . .
S2 S 0.93831(13) 0.36262(15) 0.61303(14) 0.0421(6) Uani 1 1 d . . .
S3 S 0.66670(14) 0.36042(17) 0.81580(15) 0.0497(7) 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
C1 N1 1.319(9) . ?
C1 C2 1.392(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(10) . ?
C3 H3 0.9300 . ?
C4 C12 1.418(10) . ?
C4 C5 1.424(11) . ?
C5 C6 1.326(11) . ?
C5 N4 1.398(9) . ?
C6 N3 1.393(9) . ?
C6 C7 1.443(10) . ?
C7 C8 1.385(11) . ?
C7 C11 1.396(10) . ?
C8 C9 1.342(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.422(11) . ?
C9 H9 0.9300 . ?
C10 N2 1.303(9) . ?
C10 H10 0.9300 . ?
C11 N2 1.371(9) . ?
C11 C12 1.429(10) . ?
C12 N1 1.375(9) . ?
C13 N3 1.304(11) . ?
C13 N4 1.367(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(10) . ?
C14 C17 1.423(10) . ?
C14 S1 1.763(7) . ?
C15 C16 1.386(10) . ?
C15 H15 0.9300 . ?
C16 C18 1.353(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(10) 3_666 ?
C17 C17 1.441(13) 3_666 ?
C18 C17 1.402(10) 3_666 ?
C18 H18 0.9300 . ?
C19 C20 1.386(11) . ?
C19 C28 1.410(11) . ?
C19 S2 1.796(7) . ?
C20 C21 1.398(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.341(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.416(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.409(11) 4_565 ?
C23 C28 1.436(10) . ?
C24 C25 1.349(11) . ?
C24 C23 1.409(11) 4_566 ?
C24 S3 1.794(8) . ?
C25 C26 1.394(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(11) 4_566 ?
C27 H27 0.9300 . ?
C28 C27 1.402(11) 4_565 ?
C29 N5 1.331(9) . ?
C29 C30 1.384(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.423(10) . ?
C32 C41 1.426(9) . ?
C33 C35 1.352(10) . ?
C33 N7 1.378(8) . ?
C34 N7 1.298(9) . ?
C34 N8 1.341(9) . ?
C34 H34 0.9300 . ?
C35 N8 1.366(9) . ?
C35 C36 1.428(9) . ?
C36 C37 1.373(11) . ?
C36 C40 1.405(10) . ?
C37 C38 1.377(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(12) . ?
C38 H38 0.9300 . ?
C39 N6 1.316(10) . ?
C39 H39 0.9300 . ?
C40 N6 1.355(8) . ?
C40 C41 1.452(10) . ?
C41 N5 1.370(9) . ?
Eu1 O4 2.317(5) . ?
Eu1 O7 2.324(5) . ?
Eu1 O1 2.347(5) . ?
Eu1 O10 2.356(5) . ?
Eu1 N1 2.587(6) . ?
Eu1 N6 2.590(6) . ?
Eu1 N2 2.594(6) . ?
Eu1 N5 2.622(6) . ?
N4 H4 0.8600 . ?
N8 H8A 0.8600 . ?
O1 S1 1.468(5) . ?
O2 S1 1.441(6) . ?
O3 S1 1.446(6) . ?
O4 S2 1.475(5) . ?
O5 S2 1.448(6) . ?
O6 S2 1.441(6) . ?
O7 S3 1.476(6) . ?
O8 S3 1.423(7) . ?
O9 S3 1.430(6) . ?
O10 H10A 0.84(2) . ?
O10 H10B 0.84(2) . ?
O1W H1WA 0.8402 . ?
O1W H1WB 0.8474 . ?
O2W H2WA 0.8582 . ?
O2W H2WB 0.8400 . ?
O3W O4W 1.438(16) . ?
O6W O7W 1.24(4) . ?
O7W O8W 1.48(5) . ?
O7W O9W 1.79(5) . ?
O8W O9W 1.33(5) 3_676 ?
O9W O8W 1.33(5) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 125.3(7) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C3 C2 C1 118.0(8) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C12 119.8(7) . . ?
C3 C4 C5 125.8(7) . . ?
C12 C4 C5 114.5(8) . . ?
C6 C5 N4 106.2(7) . . ?
C6 C5 C4 125.2(7) . . ?
N4 C5 C4 128.5(8) . . ?
C5 C6 N3 112.2(7) . . ?
C5 C6 C7 121.1(8) . . ?
N3 C6 C7 126.7(8) . . ?
C8 C7 C11 119.7(7) . . ?
C8 C7 C6 124.0(8) . . ?
C11 C7 C6 116.4(8) . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.8(8) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.9(8) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 120.6(7) . . ?
N2 C11 C12 117.9(7) . . ?
C7 C11 C12 121.4(7) . . ?
N1 C12 C4 120.0(8) . . ?
N1 C12 C11 118.6(7) . . ?
C4 C12 C11 121.3(7) . . ?
N3 C13 N4 114.2(8) . . ?
N3 C13 H13 122.9 . . ?
N4 C13 H13 122.9 . . ?
C15 C14 C17 120.6(7) . . ?
C15 C14 S1 117.5(6) . . ?
C17 C14 S1 121.8(6) . . ?
C14 C15 C16 120.4(8) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C18 C16 C15 121.1(7) . . ?
C18 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C14 123.4(7) 3_666 . ?
C18 C17 C17 118.6(9) 3_666 3_666 ?
C14 C17 C17 118.0(8) . 3_666 ?
C16 C18 C17 121.4(7) . 3_666 ?
C16 C18 H18 119.3 . . ?
C17 C18 H18 119.3 3_666 . ?
C20 C19 C28 121.5(7) . . ?
C20 C19 S2 116.1(7) . . ?
C28 C19 S2 122.4(6) . . ?
C19 C20 C21 119.5(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.4(8) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 122.6(8) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C24 C23 C22 125.0(8) 4_565 . ?
C24 C23 C28 117.2(7) 4_565 . ?
C22 C23 C28 117.8(8) . . ?
C25 C24 C23 122.1(8) . 4_566 ?
C25 C24 S3 117.1(7) . . ?
C23 C24 S3 120.8(6) 4_566 . ?
C24 C25 C26 120.3(9) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.3(8) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.8(8) . 4_566 ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 4_566 . ?
C27 C28 C19 122.7(8) 4_565 . ?
C27 C28 C23 119.2(8) 4_565 . ?
C19 C28 C23 118.1(7) . . ?
N5 C29 C30 123.7(7) . . ?
N5 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C31 C30 C29 119.2(8) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 119.4(7) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 125.1(7) . . ?
C31 C32 C41 118.5(7) . . ?
C33 C32 C41 116.3(7) . . ?
C35 C33 N7 109.5(7) . . ?
C35 C33 C32 121.5(7) . . ?
N7 C33 C32 128.9(7) . . ?
N7 C34 N8 113.0(7) . . ?
N7 C34 H34 123.5 . . ?
N8 C34 H34 123.5 . . ?
C33 C35 N8 106.5(6) . . ?
C33 C35 C36 124.2(7) . . ?
N8 C35 C36 129.2(7) . . ?
C37 C36 C40 119.8(7) . . ?
C37 C36 C35 123.9(7) . . ?
C40 C36 C35 116.3(7) . . ?
C36 C37 C38 119.0(8) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 117.6(9) . . ?
C37 C38 H38 121.2 . . ?
C39 C38 H38 121.2 . . ?
N6 C39 C38 124.9(8) . . ?
N6 C39 H39 117.5 . . ?
C38 C39 H39 117.5 . . ?
N6 C40 C36 121.2(7) . . ?
N6 C40 C41 118.7(6) . . ?
C36 C40 C41 120.1(7) . . ?
N5 C41 C32 121.4(7) . . ?
N5 C41 C40 117.2(6) . . ?
C32 C41 C40 121.4(7) . . ?
O4 Eu1 O7 97.46(19) . . ?
O4 Eu1 O1 143.89(17) . . ?
O7 Eu1 O1 95.43(18) . . ?
O4 Eu1 O10 91.5(2) . . ?
O7 Eu1 O10 141.37(19) . . ?
O1 Eu1 O10 99.13(17) . . ?
O4 Eu1 N1 75.78(18) . . ?
O7 Eu1 N1 77.52(19) . . ?
O1 Eu1 N1 74.34(17) . . ?
O10 Eu1 N1 140.9(2) . . ?
O4 Eu1 N6 139.41(18) . . ?
O7 Eu1 N6 76.0(2) . . ?
O1 Eu1 N6 76.53(18) . . ?
O10 Eu1 N6 73.0(2) . . ?
N1 Eu1 N6 138.1(2) . . ?
O4 Eu1 N2 76.82(19) . . ?
O7 Eu1 N2 141.03(19) . . ?
O1 Eu1 N2 72.02(18) . . ?
O10 Eu1 N2 77.6(2) . . ?
N1 Eu1 N2 63.64(19) . . ?
N6 Eu1 N2 132.3(2) . . ?
O4 Eu1 N5 76.58(18) . . ?
O7 Eu1 N5 72.47(18) . . ?
O1 Eu1 N5 139.53(18) . . ?
O10 Eu1 N5 73.27(19) . . ?
N1 Eu1 N5 135.64(19) . . ?
N6 Eu1 N5 63.2(2) . . ?
N2 Eu1 N5 139.6(2) . . ?
C1 N1 C12 117.7(6) . . ?
C1 N1 Eu1 123.0(5) . . ?
C12 N1 Eu1 119.3(5) . . ?
C10 N2 C11 118.7(7) . . ?
C10 N2 Eu1 121.4(5) . . ?
C11 N2 Eu1 119.2(5) . . ?
C13 N3 C6 102.9(8) . . ?
C13 N4 C5 104.5(8) . . ?
C13 N4 H4 127.8 . . ?
C5 N4 H4 127.8 . . ?
C29 N5 C41 117.7(6) . . ?
C29 N5 Eu1 122.3(5) . . ?
C41 N5 Eu1 120.0(5) . . ?
C39 N6 C40 117.4(7) . . ?
C39 N6 Eu1 121.6(5) . . ?
C40 N6 Eu1 120.9(5) . . ?
C34 N7 C33 104.9(7) . . ?
C34 N8 C35 106.1(7) . . ?
C34 N8 H8A 126.9 . . ?
C35 N8 H8A 126.9 . . ?
S1 O1 Eu1 165.5(3) . . ?
S2 O4 Eu1 149.8(3) . . ?
S3 O7 Eu1 157.3(4) . . ?
Eu1 O10 H10A 126(5) . . ?
Eu1 O10 H10B 122(5) . . ?
H10A O10 H10B 112(4) . . ?
H1WA O1W H1WB 111.2 . . ?
H2WA O2W H2WB 99.7 . . ?
O6W O7W O8W 93(3) . . ?
O6W O7W O9W 108(3) . . ?
O8W O7W O9W 67(2) . . ?
O9W O8W O7W 131(5) 3_676 . ?
O8W O9W O7W 137(4) 3_676 . ?
O2 S1 O3 114.7(4) . . ?
O2 S1 O1 111.6(3) . . ?
O3 S1 O1 110.5(3) . . ?
O2 S1 C14 107.2(4) . . ?
O3 S1 C14 106.6(3) . . ?
O1 S1 C14 105.5(3) . . ?
O6 S2 O5 114.6(4) . . ?
O6 S2 O4 112.1(4) . . ?
O5 S2 O4 110.0(4) . . ?
O6 S2 C19 108.8(4) . . ?
O5 S2 C19 105.7(3) . . ?
O4 S2 C19 105.1(3) . . ?
O8 S3 O9 115.4(5) . . ?
O8 S3 O7 111.7(4) . . ?
O9 S3 O7 109.6(4) . . ?
O8 S3 C24 107.0(4) . . ?
O9 S3 C24 107.1(4) . . ?
O7 S3 C24 105.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1060206'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H62 Gd2 N16 O29 S6'
_chemical_formula_weight         2242.34

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.2968(15)
_cell_length_b                   16.1959(14)
_cell_length_c                   16.0280(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.363(2)
_cell_angle_gamma                90.00
_cell_volume                     4368.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2244
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  ?
_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            19044
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7796
_reflns_number_gt                5298
_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)+(0.0336P)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         7796
_refine_ls_number_parameters     620
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.027
_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 0.6636(3) 0.3468(3) 0.5767(4) 0.0362(15) Uani 1 1 d . . .
H1 H 0.6656 0.3242 0.6305 0.043 Uiso 1 1 calc R . .
C2 C 0.6119(3) 0.3119(3) 0.5071(4) 0.0371(15) Uani 1 1 d . . .
H2 H 0.5805 0.2669 0.5143 0.044 Uiso 1 1 calc R . .
C3 C 0.6075(3) 0.3442(4) 0.4279(4) 0.0404(16) Uani 1 1 d . . .
H3 H 0.5724 0.3224 0.3801 0.048 Uiso 1 1 calc R . .
C4 C 0.6564(3) 0.4106(3) 0.4194(4) 0.0335(15) Uani 1 1 d . . .
C5 C 0.6569(4) 0.4507(4) 0.3403(4) 0.0391(16) Uani 1 1 d . . .
C6 C 0.7043(4) 0.5168(4) 0.3332(4) 0.0378(15) Uani 1 1 d . . .
C7 C 0.7589(4) 0.5480(4) 0.4072(4) 0.0386(16) Uani 1 1 d . . .
C8 C 0.8117(4) 0.6115(4) 0.4030(4) 0.0457(17) Uani 1 1 d . . .
H8 H 0.8115 0.6374 0.3512 0.055 Uiso 1 1 calc R . .
C9 C 0.8633(4) 0.6350(4) 0.4756(4) 0.0537(19) Uani 1 1 d . . .
H9 H 0.8993 0.6773 0.4743 0.064 Uiso 1 1 calc R . .
C10 C 0.8623(4) 0.5960(4) 0.5521(4) 0.0441(17) Uani 1 1 d . . .
H10 H 0.8989 0.6126 0.6013 0.053 Uiso 1 1 calc R . .
C11 C 0.7608(3) 0.5110(3) 0.4870(3) 0.0272(13) Uani 1 1 d . . .
C12 C 0.7080(3) 0.4430(3) 0.4927(3) 0.0274(13) Uani 1 1 d . . .
C13 C 0.6349(5) 0.4938(5) 0.2091(5) 0.070(2) Uani 1 1 d . . .
H13 H 0.6138 0.4974 0.1503 0.084 Uiso 1 1 calc R . .
C14 C 0.5756(3) 0.5847(3) 0.5211(3) 0.0289(14) Uani 1 1 d . . .
C15 C 0.5712(3) 0.6132(3) 0.4408(4) 0.0357(15) Uani 1 1 d . . .
H15 H 0.6036 0.6567 0.4321 0.043 Uiso 1 1 calc R . .
C16 C 0.5180(3) 0.5776(4) 0.3707(4) 0.0366(15) Uani 1 1 d . . .
H16 H 0.5149 0.5982 0.3158 0.044 Uiso 1 1 calc R . .
C17 C 0.5267(3) 0.5178(3) 0.5365(3) 0.0274(13) Uani 1 1 d . . .
C18 C 0.4713(3) 0.5142(3) 0.3817(4) 0.0332(14) Uani 1 1 d . . .
H18 H 0.4369 0.4911 0.3342 0.040 Uiso 1 1 calc R . .
C19 C 0.8799(3) 0.3282(3) 0.5124(4) 0.0332(15) Uani 1 1 d . . .
C20 C 0.8896(4) 0.3692(4) 0.4407(4) 0.0435(17) Uani 1 1 d . . .
H20 H 0.9247 0.4135 0.4461 0.052 Uiso 1 1 calc R . .
C21 C 0.8468(4) 0.3447(4) 0.3593(4) 0.0467(17) Uani 1 1 d . . .
H21 H 0.8543 0.3721 0.3108 0.056 Uiso 1 1 calc R . .
C22 C 0.7946(4) 0.2812(4) 0.3511(4) 0.0421(17) Uani 1 1 d . . .
H22 H 0.7664 0.2661 0.2966 0.051 Uiso 1 1 calc R . .
C23 C 0.7817(3) 0.2373(4) 0.4230(4) 0.0340(15) Uani 1 1 d . . .
C24 C 0.7274(4) 0.3293(4) 0.9170(4) 0.0401(16) Uani 1 1 d . . .
C25 C 0.7183(4) 0.3699(4) 0.9879(4) 0.0478(18) Uani 1 1 d . . .
H25 H 0.6825 0.4135 0.9827 0.057 Uiso 1 1 calc R . .
C26 C 0.7624(4) 0.3467(4) 1.0692(4) 0.0441(17) Uani 1 1 d . . .
H26 H 0.7560 0.3749 1.1176 0.053 Uiso 1 1 calc R . .
C27 C 0.8139(3) 0.2837(4) 1.0773(4) 0.0372(15) Uani 1 1 d . . .
H27 H 0.8425 0.2690 1.1318 0.045 Uiso 1 1 calc R . .
C28 C 0.8262(3) 0.2607(3) 0.5065(4) 0.0317(14) Uani 1 1 d . . .
C29 C 0.9379(3) 0.3672(3) 0.8553(4) 0.0338(15) Uani 1 1 d . . .
H29 H 0.9433 0.3428 0.8045 0.041 Uiso 1 1 calc R . .
C30 C 0.9847(3) 0.3376(3) 0.9328(4) 0.0378(15) Uani 1 1 d . . .
H30 H 1.0202 0.2945 0.9330 0.045 Uiso 1 1 calc R . .
C31 C 0.9778(3) 0.3726(3) 1.0075(4) 0.0331(15) Uani 1 1 d . . .
H31 H 1.0084 0.3534 1.0593 0.040 Uiso 1 1 calc R . .
C32 C 0.9242(3) 0.4379(3) 1.0065(3) 0.0259(13) Uani 1 1 d . . .
C33 C 0.9121(3) 0.4787(3) 1.0804(3) 0.0288(13) Uani 1 1 d . . .
C34 C 0.9157(4) 0.5187(4) 1.2081(4) 0.0436(16) Uani 1 1 d . . .
H34 H 0.9289 0.5240 1.2675 0.052 Uiso 1 1 calc R . .
C35 C 0.8575(3) 0.5406(3) 1.0745(3) 0.0330(15) Uani 1 1 d . . .
C36 C 0.8113(3) 0.5705(4) 0.9958(4) 0.0375(15) Uani 1 1 d . . .
C37 C 0.7576(4) 0.6361(4) 0.9896(4) 0.068(2) Uani 1 1 d . . .
H37 H 0.7511 0.6639 1.0383 0.081 Uiso 1 1 calc R . .
C38 C 0.7152(5) 0.6578(5) 0.9098(5) 0.090(3) Uani 1 1 d . . .
H38 H 0.6794 0.7015 0.9029 0.108 Uiso 1 1 calc R . .
C39 C 0.7260(4) 0.6141(5) 0.8397(4) 0.074(3) Uani 1 1 d . . .
H39 H 0.6943 0.6282 0.7865 0.089 Uiso 1 1 calc R . .
C40 C 0.8219(3) 0.5316(3) 0.9206(3) 0.0311(14) Uani 1 1 d . . .
C41 C 0.8787(3) 0.4643(3) 0.9258(3) 0.0258(13) Uani 1 1 d . . .
Gd1 Gd 0.797287(16) 0.480268(17) 0.705589(17) 0.02711(10) Uani 1 1 d . . .
N1 N 0.7105(3) 0.4101(3) 0.5721(3) 0.0302(11) Uani 1 1 d . . .
N2 N 0.8120(3) 0.5360(3) 0.5591(3) 0.0360(12) Uani 1 1 d . . .
N3 N 0.6894(4) 0.5455(4) 0.2499(4) 0.0613(17) Uani 1 1 d . . .
N4 N 0.6119(3) 0.4359(3) 0.2577(3) 0.0518(15) Uani 1 1 d . . .
H4 H 0.5769 0.3979 0.2415 0.062 Uiso 1 1 calc R . .
N5 N 0.8865(3) 0.4281(3) 0.8511(3) 0.0279(11) Uani 1 1 d . . .
N6 N 0.7781(3) 0.5536(3) 0.8422(3) 0.0442(14) Uani 1 1 d . . .
N7 N 0.9493(3) 0.4649(3) 1.1662(3) 0.0347(12) Uani 1 1 d . . .
N8 N 0.8605(3) 0.5652(3) 1.1566(3) 0.0414(13) Uani 1 1 d . . .
H8A H 0.8322 0.6032 1.1724 0.050 Uiso 1 1 calc R . .
O1 O 0.6936(2) 0.5717(2) 0.6544(2) 0.0347(10) Uani 1 1 d . . .
O2 O 0.6836(3) 0.6957(2) 0.5704(3) 0.0563(13) Uani 1 1 d . . .
O3 O 0.5916(2) 0.6711(2) 0.6600(3) 0.0518(12) Uani 1 1 d . . .
O4 O 0.8801(2) 0.3845(2) 0.6645(2) 0.0386(10) Uani 1 1 d . . .
O5 O 0.9845(3) 0.2923(3) 0.6505(3) 0.0631(14) Uani 1 1 d . . .
O6 O 0.9839(3) 0.4327(3) 0.5976(3) 0.0598(13) Uani 1 1 d . . .
O7 O 0.7216(2) 0.3893(2) 0.7648(2) 0.0439(11) Uani 1 1 d . . .
O8 O 0.6183(3) 0.4274(3) 0.8336(3) 0.0794(17) Uani 1 1 d . . .
O9 O 0.6233(3) 0.2892(3) 0.7776(3) 0.0701(16) Uani 1 1 d . . .
O10 O 0.9021(2) 0.5758(2) 0.7438(3) 0.0420(11) Uani 1 1 d D . .
H10A H 0.889(3) 0.622(2) 0.760(4) 0.063 Uiso 1 1 d D . .
H10B H 0.947(2) 0.561(3) 0.775(3) 0.063 Uiso 1 1 d D . .
O1W O 0.2483(3) 0.3145(3) 0.8021(2) 0.0553(12) Uani 1 1 d . . .
H1WA H 0.2698 0.2815 0.8409 0.083 Uiso 1 1 d R . .
H1WB H 0.2801 0.3526 0.7960 0.083 Uiso 1 1 d R . .
O2W O 0.4945(4) 0.1923(4) 0.6969(4) 0.146(3) Uani 1 1 d . . .
H2WA H 0.4670 0.1593 0.6596 0.219 Uiso 1 1 d R . .
H2WB H 0.4710 0.1861 0.7367 0.219 Uiso 1 1 d R . .
O3W O 0.8728(6) 0.7246(6) 0.8001(6) 0.071(3) Uiso 0.50 1 d P . .
O4W O 0.8976(5) 0.7389(5) 0.7219(6) 0.058(3) Uiso 0.50 1 d P . .
O5W O 0.5273(7) 0.8359(7) 0.6240(7) 0.099(4) Uiso 0.50 1 d P . .
O6W O 0.5422(13) 0.8350(13) 0.4946(14) 0.084(7) Uiso 0.25 1 d P . .
O7W O 0.4919(16) 0.8857(17) 0.4615(17) 0.110(8) Uiso 0.25 1 d P . .
O8W O 0.543(2) 0.947(3) 0.464(3) 0.201(16) Uiso 0.25 1 d P . .
O9W O 0.4666(15) 0.9716(17) 0.5386(16) 0.109(8) Uiso 0.25 1 d P . .
S1 S 0.64044(9) 0.63581(9) 0.60709(10) 0.0360(4) Uani 1 1 d . . .
S2 S 0.93772(10) 0.36271(11) 0.61286(10) 0.0430(4) Uani 1 1 d . . .
S3 S 0.66638(10) 0.36107(12) 0.81570(11) 0.0505(5) 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
C1 N1 1.319(7) . ?
C1 C2 1.379(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9300 . ?
C4 C12 1.403(7) . ?
C4 C5 1.426(8) . ?
C5 C6 1.368(8) . ?
C5 N4 1.393(7) . ?
C6 N3 1.381(7) . ?
C6 C7 1.427(8) . ?
C7 C8 1.388(8) . ?
C7 C11 1.406(7) . ?
C8 C9 1.347(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.325(7) . ?
C10 H10 0.9300 . ?
C11 N2 1.346(6) . ?
C11 C12 1.447(7) . ?
C12 N1 1.371(7) . ?
C13 N3 1.316(8) . ?
C13 N4 1.338(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(7) . ?
C14 C17 1.431(7) . ?
C14 S1 1.770(5) . ?
C15 C16 1.402(7) . ?
C15 H15 0.9300 . ?
C16 C18 1.343(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(7) 3_666 ?
C17 C17 1.432(10) 3_666 ?
C18 C17 1.403(7) 3_666 ?
C18 H18 0.9300 . ?
C19 C20 1.370(8) . ?
C19 C28 1.424(8) . ?
C19 S2 1.778(5) . ?
C20 C21 1.400(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.354(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.415(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.420(8) 4_565 ?
C23 C28 1.432(7) . ?
C24 C25 1.353(8) . ?
C24 C23 1.420(8) 4_566 ?
C24 S3 1.795(6) . ?
C25 C26 1.401(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.340(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(8) 4_566 ?
C27 H27 0.9300 . ?
C28 C27 1.400(8) 4_565 ?
C29 N5 1.318(6) . ?
C29 C30 1.402(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.354(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.404(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.414(7) . ?
C32 C41 1.417(7) . ?
C33 C35 1.365(7) . ?
C33 N7 1.395(6) . ?
C34 N7 1.315(7) . ?
C34 N8 1.340(7) . ?
C34 H34 0.9300 . ?
C35 N8 1.364(7) . ?
C35 C36 1.415(7) . ?
C36 C37 1.399(8) . ?
C36 C40 1.409(7) . ?
C37 C38 1.365(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.376(9) . ?
C38 H38 0.9300 . ?
C39 N6 1.326(7) . ?
C39 H39 0.9300 . ?
C40 N6 1.356(6) . ?
C40 C41 1.457(7) . ?
C41 N5 1.368(6) . ?
Gd1 O4 2.308(4) . ?
Gd1 O7 2.315(4) . ?
Gd1 O1 2.324(3) . ?
Gd1 O10 2.355(4) . ?
Gd1 N1 2.577(4) . ?
Gd1 N6 2.579(5) . ?
Gd1 N2 2.583(5) . ?
Gd1 N5 2.621(4) . ?
N4 H4 0.8600 . ?
N8 H8A 0.8600 . ?
O1 S1 1.475(4) . ?
O2 S1 1.431(4) . ?
O3 S1 1.447(4) . ?
O4 S2 1.478(4) . ?
O5 S2 1.447(4) . ?
O6 S2 1.439(5) . ?
O7 S3 1.465(4) . ?
O8 S3 1.427(5) . ?
O9 S3 1.440(4) . ?
O10 H10A 0.839(19) . ?
O10 H10B 0.858(19) . ?
O1W H1WA 0.8397 . ?
O1W H1WB 0.8472 . ?
O2W H2WA 0.8578 . ?
O2W H2WB 0.8381 . ?
O3W O4W 1.433(12) . ?
O6W O7W 1.23(3) . ?
O7W O8W 1.33(4) . ?
O8W O9W 1.33(4) 3_676 ?
O9W O8W 1.33(4) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.4(6) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C12 119.3(6) . . ?
C3 C4 C5 124.5(5) . . ?
C12 C4 C5 116.2(5) . . ?
C6 C5 N4 105.7(5) . . ?
C6 C5 C4 123.8(5) . . ?
N4 C5 C4 130.5(6) . . ?
C5 C6 N3 111.2(5) . . ?
C5 C6 C7 120.2(6) . . ?
N3 C6 C7 128.6(6) . . ?
C8 C7 C11 118.8(5) . . ?
C8 C7 C6 122.7(6) . . ?
C11 C7 C6 118.5(6) . . ?
C9 C8 C7 118.7(6) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 119.7(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 123.5(6) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C11 C7 121.7(5) . . ?
N2 C11 C12 118.4(5) . . ?
C7 C11 C12 120.0(5) . . ?
N1 C12 C4 120.6(5) . . ?
N1 C12 C11 118.0(5) . . ?
C4 C12 C11 121.3(5) . . ?
N3 C13 N4 115.5(6) . . ?
N3 C13 H13 122.2 . . ?
N4 C13 H13 122.2 . . ?
C15 C14 C17 121.2(5) . . ?
C15 C14 S1 117.8(4) . . ?
C17 C14 S1 120.9(4) . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C18 C16 C15 120.8(6) . . ?
C18 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C14 123.6(5) 3_666 . ?
C18 C17 C17 119.1(6) 3_666 3_666 ?
C14 C17 C17 117.3(6) . 3_666 ?
C16 C18 C17 121.3(5) . 3_666 ?
C16 C18 H18 119.4 . . ?
C17 C18 H18 119.4 3_666 . ?
C20 C19 C28 121.4(5) . . ?
C20 C19 S2 117.1(5) . . ?
C28 C19 S2 121.5(5) . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 122.0(6) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 123.6(6) . 4_565 ?
C22 C23 C28 118.5(6) . . ?
C24 C23 C28 118.0(6) 4_565 . ?
C25 C24 C23 121.0(6) . 4_566 ?
C25 C24 S3 117.6(5) . . ?
C23 C24 S3 121.4(5) 4_566 . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 122.3(6) . 4_566 ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 4_566 . ?
C27 C28 C19 124.1(5) 4_565 . ?
C27 C28 C23 118.2(5) 4_565 . ?
C19 C28 C23 117.7(5) . . ?
N5 C29 C30 123.1(6) . . ?
N5 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 119.3(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 124.6(5) . . ?
C31 C32 C41 117.6(5) . . ?
C33 C32 C41 117.8(5) . . ?
C35 C33 N7 109.9(5) . . ?
C35 C33 C32 121.3(5) . . ?
N7 C33 C32 128.8(5) . . ?
N7 C34 N8 113.2(5) . . ?
N7 C34 H34 123.4 . . ?
N8 C34 H34 123.4 . . ?
N8 C35 C33 106.0(5) . . ?
N8 C35 C36 130.4(6) . . ?
C33 C35 C36 123.5(5) . . ?
C37 C36 C40 119.7(5) . . ?
C37 C36 C35 123.5(6) . . ?
C40 C36 C35 116.9(5) . . ?
C38 C37 C36 117.8(6) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C37 C38 C39 119.2(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
N6 C39 C38 125.1(6) . . ?
N6 C39 H39 117.4 . . ?
C38 C39 H39 117.4 . . ?
N6 C40 C36 121.3(5) . . ?
N6 C40 C41 118.4(5) . . ?
C36 C40 C41 120.3(5) . . ?
N5 C41 C32 121.6(5) . . ?
N5 C41 C40 118.2(4) . . ?
C32 C41 C40 120.2(5) . . ?
O4 Gd1 O7 97.84(14) . . ?
O4 Gd1 O1 143.78(13) . . ?
O7 Gd1 O1 94.99(13) . . ?
O4 Gd1 O10 91.39(14) . . ?
O7 Gd1 O10 141.81(14) . . ?
O1 Gd1 O10 99.09(13) . . ?
O4 Gd1 N1 75.40(13) . . ?
O7 Gd1 N1 77.50(14) . . ?
O1 Gd1 N1 74.58(13) . . ?
O10 Gd1 N1 140.52(15) . . ?
O4 Gd1 N6 139.62(14) . . ?
O7 Gd1 N6 75.45(15) . . ?
O1 Gd1 N6 76.46(14) . . ?
O10 Gd1 N6 73.70(16) . . ?
N1 Gd1 N6 138.01(15) . . ?
O4 Gd1 N2 77.16(14) . . ?
O7 Gd1 N2 141.20(14) . . ?
O1 Gd1 N2 71.72(14) . . ?
O10 Gd1 N2 76.98(15) . . ?
N1 Gd1 N2 63.93(15) . . ?
N6 Gd1 N2 132.06(16) . . ?
O4 Gd1 N5 76.12(13) . . ?
O7 Gd1 N5 72.68(13) . . ?
O1 Gd1 N5 140.10(13) . . ?
O10 Gd1 N5 73.80(13) . . ?
N1 Gd1 N5 134.96(14) . . ?
N6 Gd1 N5 63.79(14) . . ?
N2 Gd1 N5 139.47(14) . . ?
C1 N1 C12 117.8(5) . . ?
C1 N1 Gd1 123.0(4) . . ?
C12 N1 Gd1 119.1(3) . . ?
C10 N2 C11 117.6(5) . . ?
C10 N2 Gd1 122.5(4) . . ?
C11 N2 Gd1 119.4(4) . . ?
C13 N3 C6 102.6(6) . . ?
C13 N4 C5 104.9(6) . . ?
C13 N4 H4 127.6 . . ?
C5 N4 H4 127.6 . . ?
C29 N5 C41 118.5(5) . . ?
C29 N5 Gd1 122.6(4) . . ?
C41 N5 Gd1 118.9(3) . . ?
C39 N6 C40 116.9(5) . . ?
C39 N6 Gd1 122.4(4) . . ?
C40 N6 Gd1 120.7(4) . . ?
C34 N7 C33 103.9(5) . . ?
C34 N8 C35 107.0(5) . . ?
C34 N8 H8A 126.5 . . ?
C35 N8 H8A 126.5 . . ?
S1 O1 Gd1 165.6(2) . . ?
S2 O4 Gd1 149.7(3) . . ?
S3 O7 Gd1 158.5(3) . . ?
Gd1 O10 H10A 115(4) . . ?
Gd1 O10 H10B 121(4) . . ?
H10A O10 H10B 109(3) . . ?
H1WA O1W H1WB 111.2 . . ?
H2WA O2W H2WB 99.6 . . ?
O6W O7W O8W 95(3) . . ?
O9W O8W O7W 132(4) 3_676 . ?
O2 S1 O3 113.8(3) . . ?
O2 S1 O1 111.5(2) . . ?
O3 S1 O1 110.9(2) . . ?
O2 S1 C14 107.1(3) . . ?
O3 S1 C14 106.9(3) . . ?
O1 S1 C14 106.2(2) . . ?
O6 S2 O5 114.4(3) . . ?
O6 S2 O4 112.3(3) . . ?
O5 S2 O4 109.8(3) . . ?
O6 S2 C19 108.1(3) . . ?
O5 S2 C19 105.9(3) . . ?
O4 S2 C19 105.8(3) . . ?
O8 S3 O9 115.2(3) . . ?
O8 S3 O7 111.2(3) . . ?
O9 S3 O7 110.9(3) . . ?
O8 S3 C24 106.3(3) . . ?
O9 S3 C24 106.9(3) . . ?
O7 S3 C24 105.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1060207'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H62 Dy2 N16 O29 S6'
_chemical_formula_weight         2252.84

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.2852(19)
_cell_length_b                   16.1853(17)
_cell_length_c                   15.9746(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.335(2)
_cell_angle_gamma                90.00
_cell_volume                     4348.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2252
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_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            20472
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7874
_reflns_number_gt                5937
_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)+(0.0336P)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         7874
_refine_ls_number_parameters     620
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.6635(3) 0.3464(3) 0.5792(3) 0.0358(12) Uani 1 1 d . . .
H1 H 0.6654 0.3238 0.6332 0.043 Uiso 1 1 calc R . .
C2 C 0.6121(3) 0.3116(3) 0.5091(3) 0.0368(12) Uani 1 1 d . . .
H2 H 0.5804 0.2669 0.5163 0.044 Uiso 1 1 calc R . .
C3 C 0.6079(3) 0.3429(3) 0.4297(3) 0.0390(13) Uani 1 1 d . . .
H3 H 0.5734 0.3202 0.3818 0.047 Uiso 1 1 calc R . .
C4 C 0.6565(3) 0.4099(3) 0.4209(3) 0.0309(11) Uani 1 1 d . . .
C5 C 0.6570(3) 0.4493(3) 0.3410(3) 0.0371(12) Uani 1 1 d . . .
C6 C 0.7040(3) 0.5155(3) 0.3345(3) 0.0421(13) Uani 1 1 d . . .
C7 C 0.7596(3) 0.5466(3) 0.4074(3) 0.0378(13) Uani 1 1 d . . .
C8 C 0.8132(3) 0.6116(3) 0.4043(3) 0.0522(15) Uani 1 1 d . . .
H8 H 0.8131 0.6380 0.3526 0.063 Uiso 1 1 calc R . .
C9 C 0.8643(3) 0.6348(3) 0.4771(4) 0.0554(16) Uani 1 1 d . . .
H9 H 0.9007 0.6769 0.4759 0.067 Uiso 1 1 calc R . .
C10 C 0.8630(3) 0.5957(3) 0.5543(3) 0.0494(15) Uani 1 1 d . . .
H10 H 0.8995 0.6124 0.6038 0.059 Uiso 1 1 calc R . .
C11 C 0.7611(3) 0.5106(3) 0.4883(3) 0.0292(11) Uani 1 1 d . . .
C12 C 0.7074(3) 0.4424(3) 0.4943(3) 0.0282(11) Uani 1 1 d . . .
C13 C 0.6352(4) 0.4933(4) 0.2095(4) 0.0672(19) Uani 1 1 d . . .
H13 H 0.6138 0.4971 0.1507 0.081 Uiso 1 1 calc R . .
C14 C 0.5760(3) 0.5842(3) 0.5213(3) 0.0285(11) Uani 1 1 d . . .
C15 C 0.5721(3) 0.6132(3) 0.4403(3) 0.0356(12) Uani 1 1 d . . .
H15 H 0.6047 0.6566 0.4317 0.043 Uiso 1 1 calc R . .
C16 C 0.5192(3) 0.5780(3) 0.3704(3) 0.0371(12) Uani 1 1 d . . .
H16 H 0.5167 0.5986 0.3155 0.045 Uiso 1 1 calc R . .
C17 C 0.5268(3) 0.5176(3) 0.5363(3) 0.0266(10) Uani 1 1 d . . .
C18 C 0.4711(3) 0.5140(3) 0.3808(3) 0.0311(11) Uani 1 1 d . . .
H18 H 0.4367 0.4910 0.3330 0.037 Uiso 1 1 calc R . .
C19 C 0.8791(3) 0.3285(3) 0.5130(3) 0.0367(12) Uani 1 1 d . . .
C20 C 0.8883(3) 0.3692(3) 0.4408(3) 0.0447(14) Uani 1 1 d . . .
H20 H 0.9227 0.4140 0.4459 0.054 Uiso 1 1 calc R . .
C21 C 0.8458(3) 0.3432(3) 0.3587(3) 0.0453(14) Uani 1 1 d . . .
H21 H 0.8534 0.3698 0.3096 0.054 Uiso 1 1 calc R . .
C22 C 0.7937(3) 0.2795(3) 0.3515(3) 0.0442(14) Uani 1 1 d . . .
H22 H 0.7652 0.2640 0.2970 0.053 Uiso 1 1 calc R . .
C23 C 0.7811(3) 0.2358(3) 0.4236(3) 0.0334(12) Uani 1 1 d . . .
C24 C 0.7269(3) 0.3306(3) 0.9177(3) 0.0397(13) Uani 1 1 d . . .
C25 C 0.7179(3) 0.3715(3) 0.9895(3) 0.0452(14) Uani 1 1 d . . .
H25 H 0.6823 0.4153 0.9842 0.054 Uiso 1 1 calc R . .
C26 C 0.7621(3) 0.3480(3) 1.0715(3) 0.0446(14) Uani 1 1 d . . .
H26 H 0.7560 0.3763 1.1202 0.054 Uiso 1 1 calc R . .
C27 C 0.8132(3) 0.2844(3) 1.0790(3) 0.0405(13) Uani 1 1 d . . .
H27 H 0.8417 0.2693 1.1336 0.049 Uiso 1 1 calc R . .
C28 C 0.8253(3) 0.2604(3) 0.5072(3) 0.0328(12) Uani 1 1 d . . .
C29 C 0.9367(3) 0.3673(3) 0.8546(3) 0.0330(12) Uani 1 1 d . . .
H29 H 0.9419 0.3431 0.8034 0.040 Uiso 1 1 calc R . .
C30 C 0.9836(3) 0.3369(3) 0.9321(3) 0.0331(12) Uani 1 1 d . . .
H30 H 1.0185 0.2932 0.9319 0.040 Uiso 1 1 calc R . .
C31 C 0.9772(3) 0.3719(3) 1.0069(3) 0.0329(12) Uani 1 1 d . . .
H31 H 1.0077 0.3523 1.0589 0.039 Uiso 1 1 calc R . .
C32 C 0.9244(3) 0.4382(3) 1.0059(3) 0.0260(10) Uani 1 1 d . . .
C33 C 0.9128(3) 0.4789(3) 1.0808(3) 0.0286(11) Uani 1 1 d . . .
C34 C 0.9164(3) 0.5191(3) 1.2088(3) 0.0418(13) Uani 1 1 d . . .
H34 H 0.9299 0.5243 1.2684 0.050 Uiso 1 1 calc R . .
C35 C 0.8581(3) 0.5411(3) 1.0755(3) 0.0331(12) Uani 1 1 d . . .
C36 C 0.8115(3) 0.5705(3) 0.9955(3) 0.0391(13) Uani 1 1 d . . .
C37 C 0.7581(4) 0.6362(4) 0.9887(3) 0.0643(19) Uani 1 1 d . . .
H37 H 0.7521 0.6640 1.0378 0.077 Uiso 1 1 calc R . .
C38 C 0.7150(4) 0.6593(4) 0.9101(4) 0.090(3) Uani 1 1 d . . .
H38 H 0.6793 0.7031 0.9040 0.108 Uiso 1 1 calc R . .
C39 C 0.7260(4) 0.6156(4) 0.8392(4) 0.075(2) Uani 1 1 d . . .
H39 H 0.6948 0.6304 0.7857 0.090 Uiso 1 1 calc R . .
C40 C 0.8209(3) 0.5320(3) 0.9204(3) 0.0312(11) Uani 1 1 d . . .
C41 C 0.8784(3) 0.4647(3) 0.9258(3) 0.0267(11) Uani 1 1 d . . .
Dy1 Dy 0.796793(13) 0.480440(13) 0.706279(13) 0.02663(8) Uani 1 1 d . . .
N1 N 0.7106(2) 0.4107(2) 0.5742(2) 0.0291(9) Uani 1 1 d . . .
N2 N 0.8123(2) 0.5358(2) 0.5611(2) 0.0341(10) Uani 1 1 d . . .
N3 N 0.6898(3) 0.5445(3) 0.2495(3) 0.0599(14) Uani 1 1 d . . .
N4 N 0.6116(3) 0.4347(3) 0.2582(3) 0.0519(12) Uani 1 1 d . . .
H4 H 0.5764 0.3969 0.2419 0.062 Uiso 1 1 calc R . .
N5 N 0.8854(2) 0.4288(2) 0.8505(2) 0.0300(9) Uani 1 1 d . . .
N6 N 0.7774(3) 0.5541(3) 0.8414(2) 0.0413(11) Uani 1 1 d . . .
N7 N 0.9502(2) 0.4654(2) 1.1669(2) 0.0374(10) Uani 1 1 d . . .
N8 N 0.8608(2) 0.5658(3) 1.1579(2) 0.0410(11) Uani 1 1 d . . .
H8A H 0.8325 0.6037 1.1738 0.049 Uiso 1 1 calc R . .
O1 O 0.69381(18) 0.57083(18) 0.65549(19) 0.0340(8) Uani 1 1 d . . .
O2 O 0.6847(2) 0.6950(2) 0.5709(2) 0.0559(11) Uani 1 1 d . . .
O3 O 0.5927(2) 0.6708(2) 0.6606(2) 0.0522(10) Uani 1 1 d . . .
O4 O 0.87881(19) 0.38592(19) 0.66509(19) 0.0381(8) Uani 1 1 d . . .
O5 O 0.9825(2) 0.2927(2) 0.6527(2) 0.0604(12) Uani 1 1 d . . .
O6 O 0.9823(2) 0.4328(2) 0.5977(2) 0.0587(11) Uani 1 1 d . . .
O7 O 0.72156(19) 0.3910(2) 0.7655(2) 0.0414(9) Uani 1 1 d . . .
O8 O 0.6179(2) 0.4299(3) 0.8346(3) 0.0787(14) Uani 1 1 d . . .
O9 O 0.6227(2) 0.2923(3) 0.7787(2) 0.0660(13) Uani 1 1 d . . .
O10 O 0.9004(2) 0.5743(2) 0.7448(2) 0.0405(9) Uani 1 1 d D . .
H10A H 0.892(3) 0.6251(14) 0.748(3) 0.061 Uiso 1 1 d D . .
H10B H 0.9468(17) 0.563(3) 0.776(3) 0.061 Uiso 1 1 d D . .
O1W O 0.2481(2) 0.3144(2) 0.8008(2) 0.0570(11) Uani 1 1 d . . .
H1WA H 0.2696 0.2813 0.8396 0.086 Uiso 1 1 d R . .
H1WB H 0.2800 0.3525 0.7947 0.086 Uiso 1 1 d R . .
O2W O 0.4946(3) 0.1936(4) 0.6982(4) 0.141(2) Uani 1 1 d . . .
H2WA H 0.4672 0.1606 0.6610 0.212 Uiso 1 1 d R . .
H2WB H 0.4711 0.1874 0.7380 0.212 Uiso 1 1 d R . .
O3W O 0.8745(5) 0.7233(5) 0.8011(5) 0.059(2) Uiso 0.50 1 d P . .
O4W O 0.8959(5) 0.7371(5) 0.7256(5) 0.071(2) Uiso 0.50 1 d P . .
O5W O 0.5285(7) 0.8368(6) 0.6240(7) 0.116(4) Uiso 0.50 1 d P . .
O6W O 0.5436(16) 0.8349(15) 0.4957(16) 0.126(8) Uiso 0.25 1 d P . .
O7W O 0.4938(18) 0.8852(19) 0.4636(19) 0.151(10) Uiso 0.25 1 d P . .
O8W O 0.548(2) 0.945(2) 0.456(2) 0.187(13) Uiso 0.25 1 d P . .
O9W O 0.4670(16) 0.9805(17) 0.5342(17) 0.139(9) Uiso 0.25 1 d P . .
S1 S 0.64131(8) 0.63523(7) 0.60766(8) 0.0363(3) Uani 1 1 d . . .
S2 S 0.93658(8) 0.36315(9) 0.61354(8) 0.0411(3) Uani 1 1 d . . .
S3 S 0.66617(8) 0.36353(10) 0.81712(9) 0.0481(4) 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
C1 N1 1.334(6) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.352(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(6) . ?
C3 H3 0.9300 . ?
C4 C12 1.396(6) . ?
C4 C5 1.428(6) . ?
C5 C6 1.363(7) . ?
C5 N4 1.394(6) . ?
C6 N3 1.404(6) . ?
C6 C7 1.420(7) . ?
C7 C8 1.410(7) . ?
C7 C11 1.413(6) . ?
C8 C9 1.341(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.328(6) . ?
C10 H10 0.9300 . ?
C11 N2 1.351(6) . ?
C11 C12 1.459(6) . ?
C12 N1 1.366(5) . ?
C13 N3 1.306(7) . ?
C13 N4 1.348(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(6) . ?
C14 C17 1.427(6) . ?
C14 S1 1.773(4) . ?
C15 C16 1.391(6) . ?
C15 H15 0.9300 . ?
C16 C18 1.362(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.413(6) 3_666 ?
C17 C17 1.425(8) 3_666 ?
C18 C17 1.413(6) 3_666 ?
C18 H18 0.9300 . ?
C19 C20 1.368(7) . ?
C19 C28 1.431(7) . ?
C19 S2 1.774(5) . ?
C20 C21 1.412(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.411(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.413(7) 4_565 ?
C23 C28 1.434(6) . ?
C24 C25 1.364(7) . ?
C24 C23 1.413(7) 4_566 ?
C24 S3 1.787(5) . ?
C25 C26 1.408(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.343(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(7) 4_566 ?
C27 H27 0.9300 . ?
C28 C27 1.413(7) 4_565 ?
C29 N5 1.323(5) . ?
C29 C30 1.404(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.350(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.407(6) . ?
C31 H31 0.9300 . ?
C32 C41 1.409(6) . ?
C32 C33 1.420(6) . ?
C33 C35 1.370(6) . ?
C33 N7 1.396(5) . ?
C34 N7 1.313(6) . ?
C34 N8 1.340(6) . ?
C34 H34 0.9300 . ?
C35 N8 1.365(5) . ?
C35 C36 1.426(6) . ?
C36 C40 1.394(6) . ?
C36 C37 1.396(7) . ?
C37 C38 1.357(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(7) . ?
C38 H38 0.9300 . ?
C39 N6 1.329(6) . ?
C39 H39 0.9300 . ?
C40 N6 1.360(5) . ?
C40 C41 1.463(6) . ?
C41 N5 1.367(5) . ?
Dy1 O4 2.283(3) . ?
Dy1 O7 2.291(3) . ?
Dy1 O1 2.302(3) . ?
Dy1 O10 2.320(3) . ?
Dy1 N1 2.549(4) . ?
Dy1 N6 2.555(4) . ?
Dy1 N2 2.558(4) . ?
Dy1 N5 2.593(3) . ?
N4 H4 0.8600 . ?
N8 H8A 0.8600 . ?
O1 S1 1.474(3) . ?
O2 S1 1.431(4) . ?
O3 S1 1.441(4) . ?
O4 S2 1.480(3) . ?
O5 S2 1.447(4) . ?
O6 S2 1.432(4) . ?
O7 S3 1.470(3) . ?
O8 S3 1.427(4) . ?
O9 S3 1.435(4) . ?
O10 H10A 0.840(19) . ?
O10 H10B 0.864(19) . ?
O1W H1WA 0.8382 . ?
O1W H1WB 0.8465 . ?
O2W H2WA 0.8565 . ?
O2W H2WB 0.8359 . ?
O3W O4W 1.360(10) . ?
O6W O7W 1.21(3) . ?
O7W O8W 1.37(4) . ?
O8W O9W 1.26(3) 3_676 ?
O9W O8W 1.26(3) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.9(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C12 C4 C3 119.0(4) . . ?
C12 C4 C5 116.7(4) . . ?
C3 C4 C5 124.3(4) . . ?
C6 C5 N4 106.0(4) . . ?
C6 C5 C4 123.1(4) . . ?
N4 C5 C4 130.8(5) . . ?
C5 C6 N3 111.2(5) . . ?
C5 C6 C7 121.3(5) . . ?
N3 C6 C7 127.5(5) . . ?
C8 C7 C11 117.8(4) . . ?
C8 C7 C6 124.2(5) . . ?
C11 C7 C6 118.0(5) . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 123.4(5) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 C7 122.1(4) . . ?
N2 C11 C12 118.2(4) . . ?
C7 C11 C12 119.6(4) . . ?
N1 C12 C4 121.7(4) . . ?
N1 C12 C11 117.2(4) . . ?
C4 C12 C11 121.1(4) . . ?
N3 C13 N4 116.4(5) . . ?
N3 C13 H13 121.8 . . ?
N4 C13 H13 121.8 . . ?
C15 C14 C17 121.3(4) . . ?
C15 C14 S1 117.5(4) . . ?
C17 C14 S1 121.2(3) . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C18 C16 C15 121.4(5) . . ?
C18 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C17 119.3(5) 3_666 3_666 ?
C18 C17 C14 123.0(4) 3_666 . ?
C17 C17 C14 117.7(5) 3_666 . ?
C16 C18 C17 120.3(4) . 3_666 ?
C16 C18 H18 119.8 . . ?
C17 C18 H18 119.8 3_666 . ?
C20 C19 C28 121.1(4) . . ?
C20 C19 S2 117.5(4) . . ?
C28 C19 S2 121.4(4) . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 122.5(5) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 123.5(4) . 4_565 ?
C22 C23 C28 118.2(5) . . ?
C24 C23 C28 118.4(5) 4_565 . ?
C25 C24 C23 121.0(5) . 4_566 ?
C25 C24 S3 117.0(4) . . ?
C23 C24 S3 122.0(4) 4_566 . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.7(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 122.5(5) . 4_566 ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 4_566 . ?
C27 C28 C19 124.0(4) 4_565 . ?
C27 C28 C23 117.8(5) 4_565 . ?
C19 C28 C23 118.2(4) . . ?
N5 C29 C30 123.5(4) . . ?
N5 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C41 118.1(4) . . ?
C31 C32 C33 124.2(4) . . ?
C41 C32 C33 117.7(4) . . ?
C35 C33 N7 109.4(4) . . ?
C35 C33 C32 121.2(4) . . ?
N7 C33 C32 129.4(4) . . ?
N7 C34 N8 113.8(4) . . ?
N7 C34 H34 123.1 . . ?
N8 C34 H34 123.1 . . ?
N8 C35 C33 106.6(4) . . ?
N8 C35 C36 130.7(5) . . ?
C33 C35 C36 122.7(4) . . ?
C40 C36 C37 118.7(4) . . ?
C40 C36 C35 117.9(4) . . ?
C37 C36 C35 123.4(5) . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 117.8(5) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
N6 C39 C38 125.3(5) . . ?
N6 C39 H39 117.4 . . ?
C38 C39 H39 117.4 . . ?
N6 C40 C36 122.1(4) . . ?
N6 C40 C41 118.2(4) . . ?
C36 C40 C41 119.7(4) . . ?
N5 C41 C32 121.6(4) . . ?
N5 C41 C40 117.5(4) . . ?
C32 C41 C40 120.9(4) . . ?
O4 Dy1 O7 98.33(12) . . ?
O4 Dy1 O1 143.63(11) . . ?
O7 Dy1 O1 94.62(11) . . ?
O4 Dy1 O10 91.30(12) . . ?
O7 Dy1 O10 141.37(12) . . ?
O1 Dy1 O10 99.43(12) . . ?
O4 Dy1 N1 75.41(11) . . ?
O7 Dy1 N1 77.42(12) . . ?
O1 Dy1 N1 74.51(11) . . ?
O10 Dy1 N1 141.05(12) . . ?
O4 Dy1 N6 140.12(11) . . ?
O7 Dy1 N6 75.45(13) . . ?
O1 Dy1 N6 76.09(11) . . ?
O10 Dy1 N6 73.38(14) . . ?
N1 Dy1 N6 137.76(13) . . ?
O4 Dy1 N2 76.78(12) . . ?
O7 Dy1 N2 141.60(12) . . ?
O1 Dy1 N2 72.07(12) . . ?
O10 Dy1 N2 77.02(12) . . ?
N1 Dy1 N2 64.41(12) . . ?
N6 Dy1 N2 131.64(13) . . ?
O4 Dy1 N5 76.18(11) . . ?
O7 Dy1 N5 72.84(11) . . ?
O1 Dy1 N5 140.19(11) . . ?
O10 Dy1 N5 73.38(12) . . ?
N1 Dy1 N5 134.85(12) . . ?
N6 Dy1 N5 64.26(12) . . ?
N2 Dy1 N5 138.99(12) . . ?
C1 N1 C12 117.1(4) . . ?
C1 N1 Dy1 123.0(3) . . ?
C12 N1 Dy1 119.8(3) . . ?
C10 N2 C11 117.7(4) . . ?
C10 N2 Dy1 122.6(3) . . ?
C11 N2 Dy1 119.3(3) . . ?
C13 N3 C6 101.9(5) . . ?
C13 N4 C5 104.4(5) . . ?
C13 N4 H4 127.8 . . ?
C5 N4 H4 127.8 . . ?
C29 N5 C41 118.1(4) . . ?
C29 N5 Dy1 122.5(3) . . ?
C41 N5 Dy1 119.4(3) . . ?
C39 N6 C40 116.4(4) . . ?
C39 N6 Dy1 123.0(3) . . ?
C40 N6 Dy1 120.6(3) . . ?
C34 N7 C33 103.9(4) . . ?
C34 N8 C35 106.3(4) . . ?
C34 N8 H8A 126.8 . . ?
C35 N8 H8A 126.8 . . ?
S1 O1 Dy1 164.8(2) . . ?
S2 O4 Dy1 150.5(2) . . ?
S3 O7 Dy1 158.2(2) . . ?
Dy1 O10 H10A 121(3) . . ?
Dy1 O10 H10B 125(3) . . ?
H10A O10 H10B 109(3) . . ?
H1WA O1W H1WB 111.2 . . ?
H2WA O2W H2WB 99.5 . . ?
O6W O7W O8W 94(3) . . ?
O9W O8W O7W 119(4) 3_676 . ?
O2 S1 O3 113.7(2) . . ?
O2 S1 O1 111.9(2) . . ?
O3 S1 O1 110.5(2) . . ?
O2 S1 C14 107.2(2) . . ?
O3 S1 C14 106.8(2) . . ?
O1 S1 C14 106.23(19) . . ?
O6 S2 O5 115.2(2) . . ?
O6 S2 O4 111.9(2) . . ?
O5 S2 O4 109.2(2) . . ?
O6 S2 C19 107.8(2) . . ?
O5 S2 C19 106.2(2) . . ?
O4 S2 C19 105.9(2) . . ?
O8 S3 O9 114.6(3) . . ?
O8 S3 O7 111.6(2) . . ?
O9 S3 O7 110.4(2) . . ?
O8 S3 C24 107.3(3) . . ?
O9 S3 C24 106.6(2) . . ?
O7 S3 C24 105.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1060208'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H62 N16 O29 S6 Tb2'
_chemical_formula_weight         2245.68

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.2839(8)
_cell_length_b                   16.1782(6)
_cell_length_c                   16.0035(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3160(10)
_cell_angle_gamma                90.00
_cell_volume                     4354.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  ?
_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            24267
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7889
_reflns_number_gt                5766
_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)+(0.0336P)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         7889
_refine_ls_number_parameters     620
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
C1 C 0.6634(3) 0.3455(3) 0.5793(3) 0.0348(12) Uani 1 1 d . . .
H1 H 0.6657 0.3230 0.6333 0.042 Uiso 1 1 calc R . .
C2 C 0.6118(3) 0.3102(3) 0.5099(3) 0.0379(12) Uani 1 1 d . . .
H2 H 0.5806 0.2653 0.5174 0.045 Uiso 1 1 calc R . .
C3 C 0.6072(3) 0.3423(3) 0.4296(3) 0.0375(12) Uani 1 1 d . . .
H3 H 0.5724 0.3198 0.3819 0.045 Uiso 1 1 calc R . .
C4 C 0.6557(3) 0.4092(3) 0.4206(3) 0.0333(12) Uani 1 1 d . . .
C5 C 0.6561(3) 0.4492(3) 0.3404(3) 0.0389(13) Uani 1 1 d . . .
C6 C 0.7024(3) 0.5160(3) 0.3344(3) 0.0427(13) Uani 1 1 d . . .
C7 C 0.7581(3) 0.5466(3) 0.4069(3) 0.0367(12) Uani 1 1 d . . .
C8 C 0.8114(4) 0.6108(3) 0.4034(3) 0.0512(15) Uani 1 1 d . . .
H8 H 0.8113 0.6364 0.3513 0.061 Uiso 1 1 calc R . .
C9 C 0.8631(4) 0.6355(3) 0.4758(4) 0.0579(17) Uani 1 1 d . . .
H9 H 0.8986 0.6784 0.4742 0.069 Uiso 1 1 calc R . .
C10 C 0.8624(3) 0.5958(3) 0.5531(3) 0.0461(14) Uani 1 1 d . . .
H10 H 0.8991 0.6123 0.6023 0.055 Uiso 1 1 calc R . .
C11 C 0.7602(3) 0.5101(3) 0.4875(3) 0.0309(11) Uani 1 1 d . . .
C12 C 0.7070(3) 0.4419(3) 0.4940(3) 0.0274(10) Uani 1 1 d . . .
C13 C 0.6332(4) 0.4934(4) 0.2090(4) 0.0688(19) Uani 1 1 d . . .
H13 H 0.6117 0.4975 0.1503 0.083 Uiso 1 1 calc R . .
C14 C 0.5756(3) 0.5850(3) 0.5210(3) 0.0299(11) Uani 1 1 d . . .
C15 C 0.5711(3) 0.6136(3) 0.4397(3) 0.0346(12) Uani 1 1 d . . .
H15 H 0.6034 0.6572 0.4310 0.042 Uiso 1 1 calc R . .
C16 C 0.5186(3) 0.5780(3) 0.3699(3) 0.0365(12) Uani 1 1 d . . .
H16 H 0.5164 0.5981 0.3150 0.044 Uiso 1 1 calc R . .
C17 C 0.5266(3) 0.5178(3) 0.5361(3) 0.0265(10) Uani 1 1 d . . .
C18 C 0.4708(3) 0.5145(3) 0.3810(3) 0.0300(11) Uani 1 1 d . . .
H18 H 0.4358 0.4919 0.3335 0.036 Uiso 1 1 calc R . .
C19 C 0.8789(3) 0.3284(3) 0.5126(3) 0.0357(12) Uani 1 1 d . . .
C20 C 0.8893(3) 0.3689(3) 0.4411(3) 0.0451(14) Uani 1 1 d . . .
H20 H 0.9245 0.4131 0.4463 0.054 Uiso 1 1 calc R . .
C21 C 0.8465(3) 0.3434(3) 0.3595(3) 0.0445(14) Uani 1 1 d . . .
H21 H 0.8542 0.3704 0.3108 0.053 Uiso 1 1 calc R . .
C22 C 0.7937(3) 0.2796(3) 0.3511(3) 0.0420(13) Uani 1 1 d . . .
H22 H 0.7654 0.2644 0.2966 0.050 Uiso 1 1 calc R . .
C23 C 0.7809(3) 0.2360(3) 0.4236(3) 0.0334(12) Uani 1 1 d . . .
C24 C 0.7267(3) 0.3306(3) 0.9175(3) 0.0397(13) Uani 1 1 d . . .
C25 C 0.7174(3) 0.3716(3) 0.9896(3) 0.0444(14) Uani 1 1 d . . .
H25 H 0.6817 0.4154 0.9846 0.053 Uiso 1 1 calc R . .
C26 C 0.7617(3) 0.3477(3) 1.0707(3) 0.0445(14) Uani 1 1 d . . .
H26 H 0.7552 0.3760 1.1192 0.053 Uiso 1 1 calc R . .
C27 C 0.8135(3) 0.2843(3) 1.0794(3) 0.0404(13) Uani 1 1 d . . .
H27 H 0.8419 0.2692 1.1339 0.049 Uiso 1 1 calc R . .
C28 C 0.8252(3) 0.2598(3) 0.5068(3) 0.0322(11) Uani 1 1 d . . .
C29 C 0.9372(3) 0.3673(3) 0.8554(3) 0.0335(12) Uani 1 1 d . . .
H29 H 0.9427 0.3429 0.8045 0.040 Uiso 1 1 calc R . .
C30 C 0.9841(3) 0.3367(3) 0.9327(3) 0.0372(12) Uani 1 1 d . . .
H30 H 1.0189 0.2929 0.9326 0.045 Uiso 1 1 calc R . .
C31 C 0.9775(3) 0.3725(3) 1.0078(3) 0.0318(11) Uani 1 1 d . . .
H31 H 1.0085 0.3536 1.0597 0.038 Uiso 1 1 calc R . .
C32 C 0.9238(3) 0.4380(3) 1.0064(3) 0.0258(10) Uani 1 1 d . . .
C33 C 0.9127(3) 0.4788(3) 1.0812(3) 0.0289(10) Uani 1 1 d . . .
C34 C 0.9155(3) 0.5193(3) 1.2094(3) 0.0421(13) Uani 1 1 d . . .
H34 H 0.9286 0.5246 1.2688 0.050 Uiso 1 1 calc R . .
C35 C 0.8580(3) 0.5411(3) 1.0753(3) 0.0323(12) Uani 1 1 d . . .
C36 C 0.8110(3) 0.5710(3) 0.9960(3) 0.0378(12) Uani 1 1 d . . .
C37 C 0.7574(4) 0.6363(3) 0.9891(3) 0.0612(18) Uani 1 1 d . . .
H37 H 0.7508 0.6642 1.0378 0.073 Uiso 1 1 calc R . .
C38 C 0.7148(5) 0.6587(4) 0.9101(4) 0.090(3) Uani 1 1 d . . .
H38 H 0.6787 0.7022 0.9037 0.108 Uiso 1 1 calc R . .
C39 C 0.7263(4) 0.6156(4) 0.8394(3) 0.073(2) Uani 1 1 d . . .
H39 H 0.6956 0.6305 0.7859 0.087 Uiso 1 1 calc R . .
C40 C 0.8213(3) 0.5318(3) 0.9211(3) 0.0329(12) Uani 1 1 d . . .
C41 C 0.8786(3) 0.4644(2) 0.9256(3) 0.0265(10) Uani 1 1 d . . .
Tb1 Tb 0.796890(14) 0.480408(13) 0.706120(13) 0.02685(8) Uani 1 1 d . . .
N1 N 0.7101(2) 0.4100(2) 0.5737(2) 0.0282(9) Uani 1 1 d . . .
N2 N 0.8119(2) 0.5355(2) 0.5598(2) 0.0341(10) Uani 1 1 d . . .
N3 N 0.6877(3) 0.5442(3) 0.2496(3) 0.0616(14) Uani 1 1 d . . .
N4 N 0.6100(3) 0.4344(3) 0.2582(3) 0.0499(12) Uani 1 1 d . . .
H4 H 0.5748 0.3965 0.2422 0.060 Uiso 1 1 calc R . .
N5 N 0.8856(2) 0.4285(2) 0.8503(2) 0.0303(9) Uani 1 1 d . . .
N6 N 0.7779(3) 0.5545(3) 0.8423(2) 0.0428(11) Uani 1 1 d . . .
N7 N 0.9496(3) 0.4652(2) 1.1667(2) 0.0369(10) Uani 1 1 d . . .
N8 N 0.8601(3) 0.5653(2) 1.1574(2) 0.0417(11) Uani 1 1 d . . .
H8A H 0.8313 0.6030 1.1729 0.050 Uiso 1 1 calc R . .
O1 O 0.69337(18) 0.57164(17) 0.65508(18) 0.0334(8) Uani 1 1 d . . .
O2 O 0.6848(2) 0.6958(2) 0.5704(2) 0.0572(11) Uani 1 1 d . . .
O3 O 0.5922(2) 0.6718(2) 0.6599(2) 0.0528(10) Uani 1 1 d . . .
O4 O 0.8793(2) 0.38538(18) 0.66485(19) 0.0394(9) Uani 1 1 d . . .
O5 O 0.9837(2) 0.2926(2) 0.6517(2) 0.0617(12) Uani 1 1 d . . .
O6 O 0.9829(2) 0.4328(2) 0.5973(2) 0.0597(11) Uani 1 1 d . . .
O7 O 0.7211(2) 0.39029(19) 0.7653(2) 0.0425(9) Uani 1 1 d . . .
O8 O 0.6176(3) 0.4302(3) 0.8349(2) 0.0769(14) Uani 1 1 d . . .
O9 O 0.6223(2) 0.2913(2) 0.7788(2) 0.0660(12) Uani 1 1 d . . .
O10 O 0.9010(2) 0.57518(19) 0.7442(2) 0.0407(9) Uani 1 1 d D . .
H10A H 0.897(3) 0.6267(12) 0.746(3) 0.061 Uiso 1 1 d D . .
H10B H 0.9457(19) 0.559(3) 0.774(3) 0.061 Uiso 1 1 d D . .
O1W O 0.2493(2) 0.3157(2) 0.8014(2) 0.0578(11) Uani 1 1 d . . .
H1WA H 0.2708 0.2826 0.8402 0.087 Uiso 1 1 d R . .
H1WB H 0.2811 0.3538 0.7953 0.087 Uiso 1 1 d R . .
O2W O 0.4933(3) 0.1945(3) 0.7018(3) 0.124(2) Uani 1 1 d . . .
H2WA H 0.4659 0.1616 0.6646 0.186 Uiso 1 1 d R . .
H2WB H 0.4698 0.1883 0.7416 0.186 Uiso 1 1 d R . .
O3W O 0.8728(5) 0.7246(5) 0.8003(5) 0.066(2) Uiso 0.50 1 d P . .
O4W O 0.8959(5) 0.7381(5) 0.7235(5) 0.068(2) Uiso 0.50 1 d P . .
O5W O 0.5285(9) 0.8391(8) 0.6176(9) 0.157(5) Uiso 0.50 1 d P . .
O6W O 0.5394(19) 0.8357(17) 0.4951(18) 0.152(10) Uiso 0.25 1 d P . .
O7W O 0.493(2) 0.884(2) 0.456(2) 0.181(12) Uiso 0.25 1 d P . .
O8W O 0.547(2) 0.950(2) 0.455(2) 0.178(12) Uiso 0.25 1 d P . .
O9W O 0.4666(17) 0.9789(16) 0.5343(17) 0.137(9) Uiso 0.25 1 d P . .
S1 S 0.64090(8) 0.63592(7) 0.60706(8) 0.0361(3) Uani 1 1 d . . .
S2 S 0.93717(8) 0.36276(8) 0.61326(8) 0.0415(3) Uani 1 1 d . . .
S3 S 0.66545(9) 0.36338(9) 0.81748(9) 0.0477(4) 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
C1 N1 1.336(6) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(6) . ?
C3 H3 0.9300 . ?
C4 C12 1.402(6) . ?
C4 C5 1.439(6) . ?
C5 C6 1.361(7) . ?
C5 N4 1.394(6) . ?
C6 N3 1.398(6) . ?
C6 C7 1.415(7) . ?
C7 C8 1.398(7) . ?
C7 C11 1.411(6) . ?
C8 C9 1.350(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.330(6) . ?
C10 H10 0.9300 . ?
C11 N2 1.352(6) . ?
C11 C12 1.455(6) . ?
C12 N1 1.367(5) . ?
C13 N3 1.304(8) . ?
C13 N4 1.355(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(6) . ?
C14 C17 1.433(6) . ?
C14 S1 1.770(4) . ?
C15 C16 1.390(6) . ?
C15 H15 0.9300 . ?
C16 C18 1.356(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.418(6) 3_666 ?
C17 C17 1.421(8) 3_666 ?
C18 C17 1.418(6) 3_666 ?
C18 H18 0.9300 . ?
C19 C20 1.366(7) . ?
C19 C28 1.436(7) . ?
C19 S2 1.781(5) . ?
C20 C21 1.406(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.419(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.417(7) 4_565 ?
C23 C28 1.427(6) . ?
C24 C25 1.371(7) . ?
C24 C23 1.417(7) 4_566 ?
C24 S3 1.784(5) . ?
C25 C26 1.401(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.348(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.417(6) 4_566 ?
C27 H27 0.9300 . ?
C28 C27 1.417(6) 4_565 ?
C29 N5 1.322(5) . ?
C29 C30 1.403(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(6) . ?
C31 H31 0.9300 . ?
C32 C41 1.414(6) . ?
C32 C33 1.419(6) . ?
C33 C35 1.370(6) . ?
C33 N7 1.388(5) . ?
C34 N7 1.329(6) . ?
C34 N8 1.340(6) . ?
C34 H34 0.9300 . ?
C35 N8 1.363(5) . ?
C35 C36 1.425(6) . ?
C36 C37 1.393(7) . ?
C36 C40 1.403(6) . ?
C37 C38 1.357(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(7) . ?
C38 H38 0.9300 . ?
C39 N6 1.324(6) . ?
C39 H39 0.9300 . ?
C40 N6 1.360(6) . ?
C40 C41 1.465(6) . ?
C41 N5 1.368(5) . ?
Tb1 O4 2.294(3) . ?
Tb1 O7 2.304(3) . ?
Tb1 O1 2.318(3) . ?
Tb1 O10 2.336(3) . ?
Tb1 N1 2.564(4) . ?
Tb1 N6 2.574(4) . ?
Tb1 N2 2.574(4) . ?
Tb1 N5 2.599(4) . ?
N4 H4 0.8600 . ?
N8 H8A 0.8600 . ?
O1 S1 1.474(3) . ?
O2 S1 1.436(4) . ?
O3 S1 1.445(4) . ?
O4 S2 1.482(3) . ?
O5 S2 1.444(4) . ?
O6 S2 1.437(4) . ?
O7 S3 1.478(3) . ?
O8 S3 1.428(4) . ?
O9 S3 1.445(4) . ?
O10 H10A 0.836(18) . ?
O10 H10B 0.852(19) . ?
O1W H1WA 0.8389 . ?
O1W H1WB 0.8463 . ?
O2W H2WA 0.8571 . ?
O2W H2WB 0.8367 . ?
O3W O4W 1.394(10) . ?
O6W O7W 1.20(4) . ?
O7W O8W 1.41(4) . ?
O8W O9W 1.20(3) 3_676 ?
O9W O8W 1.20(3) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.9(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C12 119.1(4) . . ?
C3 C4 C5 124.5(4) . . ?
C12 C4 C5 116.4(4) . . ?
C6 C5 N4 106.7(4) . . ?
C6 C5 C4 123.0(4) . . ?
N4 C5 C4 130.2(5) . . ?
C5 C6 N3 110.4(5) . . ?
C5 C6 C7 121.3(5) . . ?
N3 C6 C7 128.3(5) . . ?
C8 C7 C11 117.9(5) . . ?
C8 C7 C6 123.8(5) . . ?
C11 C7 C6 118.2(5) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.3(5) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C7 121.9(4) . . ?
N2 C11 C12 118.2(4) . . ?
C7 C11 C12 119.9(4) . . ?
N1 C12 C4 121.4(4) . . ?
N1 C12 C11 117.6(4) . . ?
C4 C12 C11 121.0(4) . . ?
N3 C13 N4 115.5(5) . . ?
N3 C13 H13 122.2 . . ?
N4 C13 H13 122.2 . . ?
C15 C14 C17 120.7(4) . . ?
C15 C14 S1 118.0(4) . . ?
C17 C14 S1 121.2(3) . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C18 C16 C15 120.9(4) . . ?
C18 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C17 119.1(5) 3_666 3_666 ?
C18 C17 C14 123.0(4) 3_666 . ?
C17 C17 C14 117.9(5) 3_666 . ?
C16 C18 C17 120.8(4) . 3_666 ?
C16 C18 H18 119.6 . . ?
C17 C18 H18 119.6 3_666 . ?
C20 C19 C28 121.7(4) . . ?
C20 C19 S2 116.8(4) . . ?
C28 C19 S2 121.5(4) . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.5(5) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 123.2(4) 4_565 . ?
C24 C23 C28 118.3(4) 4_565 . ?
C22 C23 C28 118.5(5) . . ?
C25 C24 C23 120.9(5) . 4_566 ?
C25 C24 S3 116.8(4) . . ?
C23 C24 S3 122.3(4) 4_566 . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 121.0(5) . 4_566 ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 4_566 . ?
C27 C28 C23 118.8(5) 4_565 . ?
C27 C28 C19 123.3(4) 4_565 . ?
C23 C28 C19 117.9(4) . . ?
N5 C29 C30 124.2(4) . . ?
N5 C29 H29 117.9 . . ?
C30 C29 H29 117.9 . . ?
C31 C30 C29 118.7(4) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C41 117.8(4) . . ?
C31 C32 C33 123.7(4) . . ?
C41 C32 C33 118.5(4) . . ?
C35 C33 N7 109.8(4) . . ?
C35 C33 C32 120.7(4) . . ?
N7 C33 C32 129.5(4) . . ?
N7 C34 N8 112.7(4) . . ?
N7 C34 H34 123.7 . . ?
N8 C34 H34 123.7 . . ?
N8 C35 C33 106.3(4) . . ?
N8 C35 C36 130.1(4) . . ?
C33 C35 C36 123.6(4) . . ?
C37 C36 C40 119.2(4) . . ?
C37 C36 C35 124.1(4) . . ?
C40 C36 C35 116.7(4) . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 118.6(5) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
N6 C39 C38 124.8(5) . . ?
N6 C39 H39 117.6 . . ?
C38 C39 H39 117.6 . . ?
N6 C40 C36 121.2(4) . . ?
N6 C40 C41 117.9(4) . . ?
C36 C40 C41 120.8(4) . . ?
N5 C41 C32 122.3(4) . . ?
N5 C41 C40 118.0(4) . . ?
C32 C41 C40 119.7(4) . . ?
O4 Tb1 O7 98.25(12) . . ?
O4 Tb1 O1 143.64(10) . . ?
O7 Tb1 O1 94.72(11) . . ?
O4 Tb1 O10 91.31(12) . . ?
O7 Tb1 O10 141.70(12) . . ?
O1 Tb1 O10 99.20(11) . . ?
O4 Tb1 N1 75.43(11) . . ?
O7 Tb1 N1 77.22(11) . . ?
O1 Tb1 N1 74.59(10) . . ?
O10 Tb1 N1 140.92(12) . . ?
O4 Tb1 N6 139.88(12) . . ?
O7 Tb1 N6 75.61(13) . . ?
O1 Tb1 N6 76.31(11) . . ?
O10 Tb1 N6 73.38(14) . . ?
N1 Tb1 N6 137.93(13) . . ?
O4 Tb1 N2 76.74(11) . . ?
O7 Tb1 N2 141.15(12) . . ?
O1 Tb1 N2 71.96(12) . . ?
O10 Tb1 N2 77.14(12) . . ?
N1 Tb1 N2 64.16(12) . . ?
N6 Tb1 N2 131.95(12) . . ?
O4 Tb1 N5 76.13(11) . . ?
O7 Tb1 N5 72.87(12) . . ?
O1 Tb1 N5 140.23(11) . . ?
O10 Tb1 N5 73.66(11) . . ?
N1 Tb1 N5 134.73(11) . . ?
N6 Tb1 N5 64.08(12) . . ?
N2 Tb1 N5 139.23(12) . . ?
C1 N1 C12 117.6(4) . . ?
C1 N1 Tb1 122.7(3) . . ?
C12 N1 Tb1 119.6(3) . . ?
C10 N2 C11 118.0(4) . . ?
C10 N2 Tb1 122.2(3) . . ?
C11 N2 Tb1 119.3(3) . . ?
C13 N3 C6 103.1(5) . . ?
C13 N4 C5 104.2(5) . . ?
C13 N4 H4 127.9 . . ?
C5 N4 H4 127.9 . . ?
C29 N5 C41 117.3(4) . . ?
C29 N5 Tb1 123.3(3) . . ?
C41 N5 Tb1 119.4(3) . . ?
C39 N6 C40 117.1(4) . . ?
C39 N6 Tb1 122.3(3) . . ?
C40 N6 Tb1 120.6(3) . . ?
C34 N7 C33 104.1(4) . . ?
C34 N8 C35 107.2(4) . . ?
C34 N8 H8A 126.4 . . ?
C35 N8 H8A 126.4 . . ?
S1 O1 Tb1 164.8(2) . . ?
S2 O4 Tb1 150.4(2) . . ?
S3 O7 Tb1 157.6(2) . . ?
Tb1 O10 H10A 127(3) . . ?
Tb1 O10 H10B 119(3) . . ?
H10A O10 H10B 111(3) . . ?
H1WA O1W H1WB 111.2 . . ?
H2WA O2W H2WB 99.6 . . ?
O6W O7W O8W 98(4) . . ?
O9W O8W O7W 125(4) 3_676 . ?
O2 S1 O3 113.7(2) . . ?
O2 S1 O1 111.6(2) . . ?
O3 S1 O1 110.5(2) . . ?
O2 S1 C14 107.3(2) . . ?
O3 S1 C14 106.8(2) . . ?
O1 S1 C14 106.42(18) . . ?
O6 S2 O5 114.8(3) . . ?
O6 S2 O4 112.0(2) . . ?
O5 S2 O4 109.7(2) . . ?
O6 S2 C19 107.7(2) . . ?
O5 S2 C19 106.5(2) . . ?
O4 S2 C19 105.5(2) . . ?
O8 S3 O9 115.5(3) . . ?
O8 S3 O7 111.7(2) . . ?
O9 S3 O7 109.5(2) . . ?
O8 S3 C24 107.5(2) . . ?
O9 S3 C24 106.6(2) . . ?
O7 S3 C24 105.4(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.098
