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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1914747'
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 Dy2 N2 O16 S6'
_chemical_formula_weight         1570.36

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'

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

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

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

_cell_length_a                   8.6584(17)
_cell_length_b                   25.153(5)
_cell_length_c                   14.150(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.892(3)
_cell_angle_gamma                90
_cell_volume                     2948.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7733
_cell_measurement_theta_min      3.1162
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.799
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn 724+'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11395
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.046
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             6427
_reflns_number_gt                4220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        
'CrystalClear (Rigaku Inc., 2008), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+5.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6427
_refine_ls_number_parameters     371
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7043(9) 1.0683(3) 0.6915(5) 0.0205(16) Uani 1 1 d . . . . .
C2 C 0.6287(9) 1.1107(3) 0.7346(5) 0.0188(16) Uani 1 1 d . . . . .
C3 C 0.4741(10) 1.1344(3) 0.6924(6) 0.0221(17) Uani 1 1 d . . . . .
H3 H 0.4006 1.1268 0.6296 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4513(9) 1.1725(3) 0.7646(6) 0.0231(17) Uani 1 1 d . . . . .
C5 C 0.3101(10) 1.2019(4) 0.7580(6) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.2196 1.1987 0.7011 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3029(11) 1.2350(4) 0.8335(7) 0.035(2) Uani 1 1 d . . . . .
H6 H 0.2076 1.2549 0.8283 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4356(11) 1.2396(4) 0.9188(7) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.4289 1.2626 0.9708 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5769(10) 1.2109(4) 0.9277(6) 0.0284(19) Uani 1 1 d . . . . .
H8 H 0.6662 1.2137 0.9854 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5839(9) 1.1779(3) 0.8505(6) 0.0220(17) Uani 1 1 d . . . . .
C10 C 1.1623(9) 0.9724(3) 0.7621(5) 0.0187(16) Uani 1 1 d . . . . .
C11 C 1.3270(7) 0.9635(3) 0.8307(5) 0.0108(7) Uani 1 1 d . U . . .
C12 C 1.4822(8) 0.9856(3) 0.8041(5) 0.0108(7) Uani 0.9 1 d . U P . .
H12 H 1.4946 0.9695 0.7421 0.013 Uiso 0.9 1 calc R U P . .
C13 C 1.6056(7) 0.9601(3) 0.9018(5) 0.0108(7) Uani 1 1 d . U . . .
C14 C 1.7778(7) 0.9648(3) 0.9197(5) 0.0108(7) Uani 1 1 d . U . . .
H14 H 1.8015 0.9425 0.8670 0.013 Uiso 1 1 calc R U . . .
C15 C 1.8767(10) 0.9442(4) 1.0071(6) 0.0278(19) Uani 1 1 d . . . . .
H15 H 1.9906 0.9471 1.0211 0.033 Uiso 1 1 calc R U . . .
C16 C 1.8117(11) 0.9191(3) 1.0753(6) 0.030(2) Uani 1 1 d . . . . .
H16 H 1.8823 0.9048 1.1343 0.037 Uiso 1 1 calc R U . . .
C17 C 1.6507(10) 0.9148(3) 1.0588(6) 0.0247(18) Uani 1 1 d . . . . .
H17 H 1.6085 0.8984 1.1065 0.030 Uiso 1 1 calc R U . . .
C18 C 1.5470(9) 0.9345(3) 0.9717(5) 0.0196(16) Uani 1 1 d . . . . .
C19 C 1.0159(8) 0.9016(3) 0.5072(5) 0.0180(16) Uani 1 1 d . . . . .
C20 C 1.0313(9) 0.8471(3) 0.4686(6) 0.0209(10) Uani 1 1 d . . . . .
C21 C 1.0956(9) 0.8335(3) 0.3887(6) 0.0209(10) Uani 1 1 d . . . . .
H21 H 1.1372 0.8570 0.3496 0.025 Uiso 1 1 calc R U . . .
C22 C 1.0829(9) 0.7746(3) 0.3806(6) 0.0209(10) Uani 1 1 d . . . . .
C23 C 1.1268(11) 0.7422(4) 0.3133(6) 0.033(2) Uani 1 1 d . . . . .
H23 H 1.1738 0.7577 0.2669 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1035(11) 0.6882(4) 0.3124(7) 0.038(2) Uani 1 1 d . . . . .
H24 H 1.1343 0.6666 0.2659 0.046 Uiso 1 1 calc R U . . .
C25 C 1.0327(10) 0.6648(4) 0.3818(6) 0.030(2) Uani 1 1 d . . . . .
H25 H 1.0175 0.6274 0.3818 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9867(10) 0.6957(3) 0.4483(6) 0.0271(18) Uani 1 1 d . . . . .
H26 H 0.9384 0.6801 0.4940 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0120(9) 0.7512(3) 0.4481(6) 0.0223(17) Uani 1 1 d . . . . .
C28 C 0.6753(9) 0.8979(3) 0.7093(6) 0.0225(17) Uani 1 1 d . . . . .
H28 H 0.7692 0.8923 0.7632 0.027 Uiso 1 1 calc R U . . .
C29 C 0.5400(11) 0.8328(4) 0.7854(6) 0.035(2) Uani 1 1 d . . . . .
H29A H 0.6483 0.8284 0.8314 0.052 Uiso 1 1 calc R U . . .
H29B H 0.4976 0.7981 0.7589 0.052 Uiso 1 1 calc R U . . .
H29C H 0.4686 0.8486 0.8203 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3964(9) 0.8759(3) 0.6260(6) 0.0272(19) Uani 1 1 d . . . . .
H30A H 0.3171 0.8925 0.6540 0.041 Uiso 1 1 calc R U . . .
H30B H 0.3549 0.8416 0.5966 0.041 Uiso 1 1 calc R U . . .
H30C H 0.4157 0.8992 0.5750 0.041 Uiso 1 1 calc R U . . .
C12A C 1.603(8) 1.008(3) 0.851(5) 0.0108(7) Uani 0.1 1 d . U P . .
H12A H 1.5858 1.0412 0.8868 0.013 Uiso 0.1 1 calc R U P . .
Dy1 Dy 0.86889(4) 0.98939(2) 0.61672(2) 0.01414(12) Uani 1 1 d . . . . .
H8A H 0.743(11) 0.983(3) 0.416(5) 0.03(3) Uiso 1 1 d D . . . .
H8B H 0.603(3) 0.977(3) 0.440(6) 0.01(2) Uiso 1 1 d D . . . .
N1 N 0.5483(8) 0.8676(3) 0.7044(5) 0.0204(14) Uani 1 1 d . . . . .
O1 O 0.6306(6) 1.0469(2) 0.6094(4) 0.0219(12) Uani 1 1 d . . . . .
O2 O 0.8451(6) 1.0528(2) 0.7383(4) 0.0220(12) Uani 1 1 d . . . . .
O3 O 1.1548(6) 1.0004(2) 0.6844(4) 0.0187(11) Uani 1 1 d . . . . .
O4 O 1.0387(6) 0.9534(2) 0.7768(4) 0.0180(11) Uani 1 1 d . . . . .
O5 O 0.9363(7) 1.0585(2) 0.5340(4) 0.0280(13) Uani 1 1 d . . . . .
O6 O 0.6810(7) 0.9324(2) 0.6498(4) 0.0246(13) Uani 1 1 d . . . . .
O7 O 0.9580(7) 0.9062(2) 0.5782(4) 0.0239(12) Uani 1 1 d . . . . .
O8 O 0.6989(7) 0.9747(2) 0.4557(4) 0.0218(12) Uani 1 1 d D . . . .
S1 S 0.7407(3) 1.13604(9) 0.84903(15) 0.0270(5) Uani 1 1 d . . . . .
S2 S 1.3415(3) 0.93002(11) 0.93871(19) 0.0440(6) Uani 1 1 d . . . . .
S3 S 0.9604(3) 0.79560(9) 0.52579(17) 0.0330(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 O2 1.267(9) . ?
C1 O1 1.271(9) . ?
C1 C2 1.473(11) . ?
C1 Dy1 2.821(8) . ?
C2 C3 1.428(11) . ?
C2 S1 1.749(7) . ?
C3 C4 1.456(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(11) . ?
C4 C9 1.416(10) . ?
C5 C6 1.370(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(11) . ?
C8 H8 0.9500 . ?
C9 S1 1.724(8) . ?
C10 O4 1.244(9) . ?
C10 O3 1.291(9) . ?
C10 C11 1.490(9) . ?
C10 Dy1 2.798(7) . ?
C11 C12 1.598(10) . ?
C11 S2 1.717(7) . ?
C12 C12A 1.21(7) . ?
C12 C13 1.614(9) . ?
C12 H12 1.0000 . ?
C13 C18 1.395(10) . ?
C13 C12A 1.41(7) . ?
C13 C14 1.443(8) . ?
C14 C15 1.385(10) . ?
C14 C12A 1.89(7) . ?
C14 H14 1.0000 . ?
C15 C16 1.401(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.349(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(11) . ?
C17 H17 0.9500 . ?
C18 S2 1.707(8) . ?
C19 O7 1.252(9) . ?
C19 O5 1.288(9) 3_776 ?
C19 C20 1.495(11) . ?
C20 C21 1.439(11) . ?
C20 S3 1.732(9) . ?
C21 C22 1.488(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(12) . ?
C22 C27 1.406(11) . ?
C23 C24 1.372(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.428(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.412(11) . ?
C26 H26 0.9500 . ?
C27 S3 1.716(9) . ?
C28 O6 1.221(9) . ?
C28 N1 1.322(10) . ?
C28 H28 0.9500 . ?
C29 N1 1.461(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N1 1.469(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12A H12A 1.0000 . ?
Dy1 O5 2.265(6) . ?
Dy1 O6 2.315(6) . ?
Dy1 O7 2.348(5) . ?
Dy1 O8 2.355(5) . ?
Dy1 O3 2.396(5) . ?
Dy1 O2 2.399(5) . ?
Dy1 O4 2.485(5) . ?
Dy1 O1 2.497(5) . ?
O5 C19 1.288(9) 3_776 ?
O8 H8A 0.80(2) . ?
O8 H8B 0.80(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 120.0(7) . . ?
O2 C1 C2 118.7(7) . . ?
O1 C1 C2 121.3(7) . . ?
O2 C1 Dy1 57.8(4) . . ?
O1 C1 Dy1 62.3(4) . . ?
C2 C1 Dy1 176.3(5) . . ?
C3 C2 C1 127.2(7) . . ?
C3 C2 S1 115.7(6) . . ?
C1 C2 S1 117.0(6) . . ?
C2 C3 C4 106.5(7) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
C5 C4 C9 118.6(7) . . ?
C5 C4 C3 126.3(7) . . ?
C9 C4 C3 115.1(7) . . ?
C6 C5 C4 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.5(9) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.6(8) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 118.5(8) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C4 121.6(8) . . ?
C8 C9 S1 126.1(6) . . ?
C4 C9 S1 112.1(6) . . ?
O4 C10 O3 121.3(7) . . ?
O4 C10 C11 122.7(7) . . ?
O3 C10 C11 116.0(7) . . ?
O4 C10 Dy1 62.6(4) . . ?
O3 C10 Dy1 58.7(4) . . ?
C11 C10 Dy1 173.8(5) . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 S2 117.5(5) . . ?
C12 C11 S2 122.1(5) . . ?
C12A C12 C11 134(3) . . ?
C12A C12 C13 58(3) . . ?
C11 C12 C13 93.0(5) . . ?
C12A C12 H12 112.2 . . ?
C11 C12 H12 112.2 . . ?
C13 C12 H12 112.2 . . ?
C18 C13 C12A 144(3) . . ?
C18 C13 C14 118.9(6) . . ?
C12A C13 C14 83(3) . . ?
C18 C13 C12 120.3(6) . . ?
C12A C13 C12 47(3) . . ?
C14 C13 C12 120.7(6) . . ?
C15 C14 C13 117.7(7) . . ?
C15 C14 C12A 151(2) . . ?
C13 C14 C12A 48(2) . . ?
C15 C14 H14 104.4 . . ?
C13 C14 H14 104.4 . . ?
C12A C14 H14 104.4 . . ?
C14 C15 C16 121.1(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.2(7) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.7(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 121.3(7) . . ?
C17 C18 S2 125.0(6) . . ?
C13 C18 S2 113.7(6) . . ?
O7 C19 O5 123.1(7) . 3_776 ?
O7 C19 C20 118.5(7) . . ?
O5 C19 C20 118.4(7) 3_776 . ?
C21 C20 C19 127.0(7) . . ?
C21 C20 S3 117.3(6) . . ?
C19 C20 S3 115.7(6) . . ?
C20 C21 C22 105.2(7) . . ?
C20 C21 H21 127.4 . . ?
C22 C21 H21 127.4 . . ?
C23 C22 C27 118.8(8) . . ?
C23 C22 C21 127.5(8) . . ?
C27 C22 C21 113.7(7) . . ?
C24 C23 C22 121.2(9) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.5(9) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.6(8) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 118.9(8) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 120.9(8) . . ?
C22 C27 S3 114.1(6) . . ?
C26 C27 S3 124.9(7) . . ?
O6 C28 N1 125.0(7) . . ?
O6 C28 H28 117.5 . . ?
N1 C28 H28 117.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C12A C13 76(4) . . ?
C12 C12A C14 116(5) . . ?
C13 C12A C14 49(2) . . ?
C12 C12A H12A 115.7 . . ?
C13 C12A H12A 115.7 . . ?
C14 C12A H12A 115.7 . . ?
O5 Dy1 O6 151.8(2) . . ?
O5 Dy1 O7 114.3(2) . . ?
O6 Dy1 O7 78.0(2) . . ?
O5 Dy1 O8 78.6(2) . . ?
O6 Dy1 O8 79.63(19) . . ?
O7 Dy1 O8 77.9(2) . . ?
O5 Dy1 O3 74.13(19) . . ?
O6 Dy1 O3 134.07(18) . . ?
O7 Dy1 O3 79.90(19) . . ?
O8 Dy1 O3 133.41(19) . . ?
O5 Dy1 O2 87.1(2) . . ?
O6 Dy1 O2 93.16(19) . . ?
O7 Dy1 O2 149.51(18) . . ?
O8 Dy1 O2 129.7(2) . . ?
O3 Dy1 O2 86.03(18) . . ?
O5 Dy1 O4 125.29(18) . . ?
O6 Dy1 O4 81.64(18) . . ?
O7 Dy1 O4 74.91(18) . . ?
O8 Dy1 O4 149.6(2) . . ?
O3 Dy1 O4 53.78(16) . . ?
O2 Dy1 O4 74.94(18) . . ?
O5 Dy1 O1 82.4(2) . . ?
O6 Dy1 O1 75.3(2) . . ?
O7 Dy1 O1 146.06(18) . . ?
O8 Dy1 O1 76.94(19) . . ?
O3 Dy1 O1 134.01(17) . . ?
O2 Dy1 O1 53.30(17) . . ?
O4 Dy1 O1 120.79(17) . . ?
O5 Dy1 C10 100.5(2) . . ?
O6 Dy1 C10 107.3(2) . . ?
O7 Dy1 C10 75.3(2) . . ?
O8 Dy1 C10 150.0(2) . . ?
O3 Dy1 C10 27.4(2) . . ?
O2 Dy1 C10 79.8(2) . . ?
O4 Dy1 C10 26.4(2) . . ?
O1 Dy1 C10 133.0(2) . . ?
O5 Dy1 C1 83.6(2) . . ?
O6 Dy1 C1 84.2(2) . . ?
O7 Dy1 C1 161.7(2) . . ?
O8 Dy1 C1 103.4(2) . . ?
O3 Dy1 C1 110.2(2) . . ?
O2 Dy1 C1 26.55(19) . . ?
O4 Dy1 C1 98.28(19) . . ?
O1 Dy1 C1 26.77(19) . . ?
C10 Dy1 C1 106.3(2) . . ?
C28 N1 C29 122.3(7) . . ?
C28 N1 C30 120.4(7) . . ?
C29 N1 C30 116.1(7) . . ?
C1 O1 Dy1 91.0(5) . . ?
C1 O2 Dy1 95.7(5) . . ?
C10 O3 Dy1 93.9(4) . . ?
C10 O4 Dy1 91.0(4) . . ?
C19 O5 Dy1 175.5(5) 3_776 . ?
C28 O6 Dy1 138.7(5) . . ?
C19 O7 Dy1 120.3(5) . . ?
Dy1 O8 H8A 111(7) . . ?
Dy1 O8 H8B 124(6) . . ?
H8A O8 H8B 117(10) . . ?
C9 S1 C2 90.4(4) . . ?
C18 S2 C11 90.7(4) . . ?
C27 S3 C20 89.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 178.1(7) . . . . ?
O1 C1 C2 C3 -2.5(12) . . . . ?
O2 C1 C2 S1 -0.6(10) . . . . ?
O1 C1 C2 S1 178.8(6) . . . . ?
C1 C2 C3 C4 177.7(7) . . . . ?
S1 C2 C3 C4 -3.6(8) . . . . ?
C2 C3 C4 C5 -174.2(8) . . . . ?
C2 C3 C4 C9 3.1(9) . . . . ?
C9 C4 C5 C6 0.2(13) . . . . ?
C3 C4 C5 C6 177.3(8) . . . . ?
C4 C5 C6 C7 -0.6(14) . . . . ?
C5 C6 C7 C8 0.3(14) . . . . ?
C6 C7 C8 C9 0.5(13) . . . . ?
C7 C8 C9 C4 -0.9(13) . . . . ?
C7 C8 C9 S1 -175.8(7) . . . . ?
C5 C4 C9 C8 0.6(12) . . . . ?
C3 C4 C9 C8 -176.9(7) . . . . ?
C5 C4 C9 S1 176.1(7) . . . . ?
C3 C4 C9 S1 -1.3(9) . . . . ?
O4 C10 C11 C12 175.7(7) . . . . ?
O3 C10 C11 C12 -2.8(10) . . . . ?
O4 C10 C11 S2 -5.4(10) . . . . ?
O3 C10 C11 S2 176.1(5) . . . . ?
C10 C11 C12 C12A 136(5) . . . . ?
S2 C11 C12 C12A -43(5) . . . . ?
C10 C11 C12 C13 -177.4(6) . . . . ?
S2 C11 C12 C13 3.7(7) . . . . ?
C12A C12 C13 C18 137(4) . . . . ?
C11 C12 C13 C18 -4.5(8) . . . . ?
C11 C12 C13 C12A -142(4) . . . . ?
C12A C12 C13 C14 -41(4) . . . . ?
C11 C12 C13 C14 177.4(6) . . . . ?
C18 C13 C14 C15 -1.1(10) . . . . ?
C12A C13 C14 C15 148(3) . . . . ?
C12 C13 C14 C15 177.1(7) . . . . ?
C18 C13 C14 C12A -149(3) . . . . ?
C12 C13 C14 C12A 29(3) . . . . ?
C13 C14 C15 C16 0.7(12) . . . . ?
C12A C14 C15 C16 53(5) . . . . ?
C14 C15 C16 C17 -0.9(13) . . . . ?
C15 C16 C17 C18 1.5(13) . . . . ?
C16 C17 C18 C13 -1.9(13) . . . . ?
C16 C17 C18 S2 177.7(7) . . . . ?
C12A C13 C18 C17 -120(4) . . . . ?
C14 C13 C18 C17 1.7(11) . . . . ?
C12 C13 C18 C17 -176.5(7) . . . . ?
C12A C13 C18 S2 61(4) . . . . ?
C14 C13 C18 S2 -177.9(5) . . . . ?
C12 C13 C18 S2 3.9(9) . . . . ?
O7 C19 C20 C21 -179.4(7) . . . . ?
O5 C19 C20 C21 0.2(11) 3_776 . . . ?
O7 C19 C20 S3 1.8(9) . . . . ?
O5 C19 C20 S3 -178.6(5) 3_776 . . . ?
C19 C20 C21 C22 -179.9(6) . . . . ?
S3 C20 C21 C22 -1.1(7) . . . . ?
C20 C21 C22 C23 178.9(7) . . . . ?
C20 C21 C22 C27 1.4(8) . . . . ?
C27 C22 C23 C24 -0.6(12) . . . . ?
C21 C22 C23 C24 -177.9(8) . . . . ?
C22 C23 C24 C25 0.1(13) . . . . ?
C23 C24 C25 C26 0.6(13) . . . . ?
C24 C25 C26 C27 -0.8(12) . . . . ?
C23 C22 C27 C26 0.5(11) . . . . ?
C21 C22 C27 C26 178.2(7) . . . . ?
C23 C22 C27 S3 -178.9(6) . . . . ?
C21 C22 C27 S3 -1.2(8) . . . . ?
C25 C26 C27 C22 0.2(11) . . . . ?
C25 C26 C27 S3 179.6(6) . . . . ?
C11 C12 C12A C13 59(4) . . . . ?
C11 C12 C12A C14 88(5) . . . . ?
C13 C12 C12A C14 29(2) . . . . ?
C18 C13 C12A C12 -83(5) . . . . ?
C14 C13 C12A C12 145(3) . . . . ?
C18 C13 C12A C14 131(4) . . . . ?
C12 C13 C12A C14 -145(3) . . . . ?
C15 C14 C12A C12 -108(5) . . . . ?
C13 C14 C12A C12 -38(3) . . . . ?
C15 C14 C12A C13 -71(5) . . . . ?
O6 C28 N1 C29 -170.3(8) . . . . ?
O6 C28 N1 C30 -3.2(13) . . . . ?
O2 C1 O1 Dy1 -2.1(7) . . . . ?
C2 C1 O1 Dy1 178.5(6) . . . . ?
O1 C1 O2 Dy1 2.2(8) . . . . ?
C2 C1 O2 Dy1 -178.4(6) . . . . ?
O4 C10 O3 Dy1 -2.3(8) . . . . ?
C11 C10 O3 Dy1 176.3(6) . . . . ?
O3 C10 O4 Dy1 2.2(7) . . . . ?
C11 C10 O4 Dy1 -176.3(7) . . . . ?
N1 C28 O6 Dy1 -173.6(5) . . . . ?
O5 C19 O7 Dy1 16.0(9) 3_776 . . . ?
C20 C19 O7 Dy1 -164.4(4) . . . . ?
C8 C9 S1 C2 174.6(8) . . . . ?
C4 C9 S1 C2 -0.7(6) . . . . ?
C3 C2 S1 C9 2.6(6) . . . . ?
C1 C2 S1 C9 -178.5(6) . . . . ?
C17 C18 S2 C11 179.3(8) . . . . ?
C13 C18 S2 C11 -1.0(6) . . . . ?
C10 C11 S2 C18 179.0(6) . . . . ?
C12 C11 S2 C18 -2.1(6) . . . . ?
C22 C27 S3 C20 0.5(6) . . . . ?
C26 C27 S3 C20 -178.9(7) . . . . ?
C21 C20 S3 C27 0.4(6) . . . . ?
C19 C20 S3 C27 179.3(6) . . . . ?

_refine_diff_density_max         6.043
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.265

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1914748'
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 N2 O16 S6 Tb2'
_chemical_formula_weight         1563.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'

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

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

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

_cell_length_a                   8.656(3)
_cell_length_b                   25.176(8)
_cell_length_c                   14.150(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.742(4)
_cell_angle_gamma                90
_cell_volume                     2952.9(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7363
_cell_measurement_theta_min      3.1137
_cell_measurement_theta_max      27.4700

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.660
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7269
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn 724+'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11580
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.041
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6572
_reflns_number_gt                4565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        
'CrystalClear (Rigaku Inc., 2008), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+38.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6572
_refine_ls_number_parameters     390
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.1813
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7955(12) 0.9326(4) 0.3089(7) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.8691(12) 0.8891(4) 0.2651(7) 0.021(2) Uani 1 1 d . . . . .
C3 C 1.0266(13) 0.8660(4) 0.3079(8) 0.024(2) Uani 1 1 d . . . . .
H3 H 1.1001 0.8744 0.3701 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0508(12) 0.8267(4) 0.2353(8) 0.025(2) Uani 1 1 d . . . . .
C5 C 1.1918(13) 0.7981(5) 0.2422(9) 0.035(3) Uani 1 1 d . . . . .
H5 H 1.2818 0.8013 0.2993 0.042 Uiso 1 1 calc R U . . .
C6 C 1.1999(15) 0.7651(5) 0.1650(9) 0.041(3) Uani 1 1 d . . . . .
H6 H 1.2957 0.7457 0.1692 0.049 Uiso 1 1 calc R U . . .
C7 C 1.0658(14) 0.7604(5) 0.0804(10) 0.038(3) Uani 1 1 d . . . . .
H7 H 1.0727 0.7374 0.0286 0.046 Uiso 1 1 calc R U . . .
C8 C 0.9234(14) 0.7887(5) 0.0710(8) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.8339 0.7854 0.0136 0.040 Uiso 1 1 calc R U . . .
C9 C 0.9171(12) 0.8221(4) 0.1492(8) 0.023(2) Uani 1 1 d . . . . .
C10 C 0.3379(13) 1.0270(4) 0.2380(7) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.1699(11) 1.0360(4) 0.1690(7) 0.021(2) Uani 1 1 d D . . . .
C12 C 0.0166(10) 1.0158(4) 0.1919(7) 0.0132(11) Uani 0.85 1 d D . P . .
H12 H 0.0050 1.0344 0.2520 0.016 Uiso 0.85 1 calc R U P . .
C13 C -0.1038(9) 1.0396(4) 0.1002(6) 0.0132(11) Uani 1 1 d D . . . .
C14 C -0.2785(10) 1.0349(4) 0.0792(6) 0.0132(11) Uani 1 1 d . . . . .
H14 H -0.3009 1.0577 0.1315 0.016 Uiso 1 1 calc R U . . .
C15 C -0.3799(13) 1.0561(4) -0.0060(8) 0.030(2) Uani 1 1 d . . . . .
H15 H -0.4935 1.0541 -0.0178 0.036 Uiso 1 1 calc R U . . .
C16 C -0.3151(14) 1.0808(5) -0.0756(8) 0.036(3) Uani 1 1 d . . . . .
H16 H -0.3862 1.0940 -0.1353 0.043 Uiso 1 1 calc R U . . .
C17 C -0.1485(12) 1.0863(4) -0.0587(8) 0.026(2) Uani 1 1 d . . . . .
H17 H -0.1060 1.1037 -0.1053 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0470(12) 1.0656(4) 0.0281(7) 0.023(2) Uani 1 1 d . . . . .
C19 C 0.5170(12) 0.9012(4) 0.5073(7) 0.023(2) Uani 1 1 d . . . . .
C20 C 0.5269(13) 0.8476(4) 0.4682(8) 0.027(2) Uani 1 1 d . . . . .
C21 C 0.5967(12) 0.8346(4) 0.3887(8) 0.025(2) Uani 1 1 d . . . . .
H21 H 0.6412 0.8582 0.3511 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5816(12) 0.7748(4) 0.3803(8) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.6273(15) 0.7422(5) 0.3128(9) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.6766 0.7576 0.2674 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6016(15) 0.6880(5) 0.3115(9) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.6300 0.6667 0.2637 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5356(15) 0.6648(5) 0.3784(10) 0.042(3) Uani 1 1 d . . . . .
H25 H 0.5229 0.6273 0.3783 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4862(13) 0.6958(5) 0.4475(9) 0.033(3) Uani 1 1 d . . . . .
H26 H 0.4375 0.6802 0.4930 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5120(12) 0.7506(5) 0.4461(7) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.8245(12) 1.1020(4) 0.2906(7) 0.023(2) Uani 1 1 d . . . . .
H28 H 0.7301 1.1081 0.2374 0.028 Uiso 1 1 calc R U . . .
C29 C 0.9601(15) 1.1677(5) 0.2142(9) 0.037(3) Uani 1 1 d . . . . .
H29A H 1.0375 1.1538 0.1817 0.055 Uiso 1 1 calc R U . . .
H29B H 0.9940 1.2032 0.2405 0.055 Uiso 1 1 calc R U . . .
H29C H 0.8530 1.1698 0.1662 0.055 Uiso 1 1 calc R U . . .
C30 C 1.1016(13) 1.1238(5) 0.3741(8) 0.032(3) Uani 1 1 d . . . . .
H30A H 1.0784 1.1033 0.4272 0.047 Uiso 1 1 calc R U . . .
H30B H 1.1473 1.1583 0.3999 0.047 Uiso 1 1 calc R U . . .
H30C H 1.1791 1.1044 0.3485 0.047 Uiso 1 1 calc R U . . .
C12A C -0.107(6) 0.990(2) 0.154(4) 0.0132(11) Uani 0.15 1 d . . P . .
H12A H -0.0892 0.9577 0.1183 0.016 Uiso 0.15 1 calc R U P . .
H8A H 0.801(13) 1.013(4) 0.596(4) 0.02(3) Uiso 1 1 d D . . . .
H8B H 0.895(5) 1.030(5) 0.548(10) 0.04(4) Uiso 1 1 d D . . . .
N1 N 0.9537(10) 1.1320(3) 0.2954(6) 0.0211(18) Uani 1 1 d . . . . .
O1 O 0.8692(8) 0.9527(3) 0.3905(5) 0.0235(15) Uani 1 1 d . . . . .
O2 O 0.6542(8) 0.9470(3) 0.2623(5) 0.0265(16) Uani 1 1 d . . . . .
O3 O 0.3448(7) 0.9992(3) 0.3154(5) 0.0213(15) Uani 1 1 d . . . . .
O4 O 0.4607(7) 1.0461(3) 0.2230(5) 0.0210(15) Uani 1 1 d . . . . .
O5 O 0.5608(9) 0.9409(3) 0.4672(5) 0.0306(18) Uani 1 1 d . . . . .
O6 O 0.8199(8) 1.0671(3) 0.3506(5) 0.0250(16) Uani 1 1 d . . . . .
O7 O 0.5443(8) 1.0951(3) 0.4213(5) 0.0264(16) Uani 1 1 d . . . . .
O8 O 0.8029(9) 1.0259(3) 0.5455(5) 0.0242(16) Uani 1 1 d D . . . .
S1 S 0.7592(3) 0.86388(12) 0.1511(2) 0.0305(6) Uani 1 1 d . . . A 4
S2 S 0.1583(4) 1.06980(15) 0.0607(2) 0.0467(8) Uani 1 1 d . . . . .
S3 S 0.4602(4) 0.79467(13) 0.5261(2) 0.0383(7) Uani 1 1 d . . . B 4
Tb1 Tb 0.63034(5) 1.01071(2) 0.38386(3) 0.01789(15) Uani 1 1 d . . . C 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.254(12) . ?
C1 O2 1.264(12) . ?
C1 C2 1.490(14) . ?
C1 Tb1 2.813(10) . ?
C2 C3 1.444(14) . ?
C2 S1 1.739(9) . ?
C3 C4 1.484(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(15) . ?
C4 C9 1.422(14) . ?
C5 C6 1.391(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(15) . ?
C8 H8 0.9500 . ?
C9 S1 1.730(10) . ?
C10 O4 1.239(12) . ?
C10 O3 1.288(11) . ?
C10 C11 1.517(13) . ?
C10 Tb1 2.798(10) . ?
C11 C12 1.539(11) . ?
C11 S2 1.730(10) . ?
C12 C12A 1.23(6) . ?
C12 C13 1.532(11) . ?
C12 H12 1.0000 . ?
C13 C18 1.415(13) . ?
C13 C12A 1.46(6) . ?
C13 C14 1.459(11) . ?
C14 C15 1.378(14) . ?
C14 C12A 1.92(6) . ?
C14 H14 1.0000 . ?
C15 C16 1.410(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(14) . ?
C17 H17 0.9500 . ?
C18 S2 1.706(11) . ?
C19 O5 1.259(12) . ?
C19 O7 1.273(12) 3_676 ?
C19 C20 1.471(15) . ?
C20 C21 1.458(15) . ?
C20 S3 1.748(11) . ?
C21 C22 1.514(15) . ?
C21 H21 0.9500 . ?
C22 C27 1.387(15) . ?
C22 C23 1.399(16) . ?
C23 C24 1.382(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(16) . ?
C26 H26 0.9500 . ?
C27 S3 1.733(11) . ?
C28 O6 1.231(12) . ?
C28 N1 1.334(13) . ?
C28 H28 0.9500 . ?
C29 N1 1.473(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N1 1.449(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12A H12A 1.0000 . ?
O1 Tb1 2.511(7) . ?
O2 Tb1 2.404(7) . ?
O3 Tb1 2.398(6) . ?
O4 Tb1 2.491(6) . ?
O5 Tb1 2.292(7) . ?
O6 Tb1 2.319(7) . ?
O7 C19 1.273(12) 3_676 ?
O7 Tb1 2.362(7) . ?
O8 Tb1 2.375(7) . ?
O8 H8A 0.80(2) . ?
O8 H8B 0.80(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 121.6(9) . . ?
O1 C1 C2 121.0(9) . . ?
O2 C1 C2 117.3(9) . . ?
O1 C1 Tb1 63.2(5) . . ?
O2 C1 Tb1 58.4(5) . . ?
C2 C1 Tb1 175.0(7) . . ?
C3 C2 C1 125.9(8) . . ?
C3 C2 S1 116.1(7) . . ?
C1 C2 S1 118.0(7) . . ?
C2 C3 C4 106.4(9) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C5 C4 C9 119.8(10) . . ?
C5 C4 C3 126.2(10) . . ?
C9 C4 C3 113.8(9) . . ?
C6 C5 C4 119.6(11) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.1(11) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 121.7(11) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 117.6(10) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C8 C9 C4 121.1(10) . . ?
C8 C9 S1 125.9(8) . . ?
C4 C9 S1 112.9(8) . . ?
O4 C10 O3 121.6(9) . . ?
O4 C10 C11 122.9(9) . . ?
O3 C10 C11 115.4(9) . . ?
O4 C10 Tb1 62.9(5) . . ?
O3 C10 Tb1 58.8(5) . . ?
C11 C10 Tb1 173.0(7) . . ?
C10 C11 C12 122.7(8) . . ?
C10 C11 S2 116.3(7) . . ?
C12 C11 S2 121.0(7) . . ?
C12A C12 C13 63(3) . . ?
C12A C12 C11 141(3) . . ?
C13 C12 C11 96.4(7) . . ?
C12A C12 H12 109.1 . . ?
C13 C12 H12 109.1 . . ?
C11 C12 H12 109.1 . . ?
C18 C13 C12A 146(2) . . ?
C18 C13 C14 116.4(8) . . ?
C12A C13 C14 82(2) . . ?
C18 C13 C12 119.9(8) . . ?
C12A C13 C12 48(2) . . ?
C14 C13 C12 123.6(8) . . ?
C15 C14 C13 120.6(9) . . ?
C15 C14 C12A 155.0(18) . . ?
C13 C14 C12A 48.8(18) . . ?
C15 C14 H14 102.3 . . ?
C13 C14 H14 102.3 . . ?
C12A C14 H14 102.3 . . ?
C14 C15 C16 120.0(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 121.5(10) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 118.2(10) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C13 123.3(9) . . ?
C17 C18 S2 124.1(8) . . ?
C13 C18 S2 112.6(7) . . ?
O5 C19 O7 123.3(10) . 3_676 ?
O5 C19 C20 120.0(10) . . ?
O7 C19 C20 116.6(9) 3_676 . ?
C21 C20 C19 125.3(10) . . ?
C21 C20 S3 117.2(8) . . ?
C19 C20 S3 117.4(8) . . ?
C20 C21 C22 103.8(10) . . ?
C20 C21 H21 128.1 . . ?
C22 C21 H21 128.1 . . ?
C27 C22 C23 117.7(11) . . ?
C27 C22 C21 115.3(10) . . ?
C23 C22 C21 127.0(11) . . ?
C24 C23 C22 120.8(12) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.6(12) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.9(11) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.0(11) . . ?
C27 C26 H26 121.5 . . ?
C25 C26 H26 121.5 . . ?
C22 C27 C26 123.0(10) . . ?
C22 C27 S3 113.7(9) . . ?
C26 C27 S3 123.3(9) . . ?
O6 C28 N1 124.1(9) . . ?
O6 C28 H28 117.9 . . ?
N1 C28 H28 117.9 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C12A C13 69(3) . . ?
C12 C12A C14 112(4) . . ?
C13 C12A C14 49.0(18) . . ?
C12 C12A H12A 114.2 . . ?
C13 C12A H12A 114.2 . . ?
C14 C12A H12A 114.2 . . ?
C28 N1 C30 120.1(9) . . ?
C28 N1 C29 121.6(9) . . ?
C30 N1 C29 117.6(9) . . ?
C1 O1 Tb1 90.3(6) . . ?
C1 O2 Tb1 95.0(6) . . ?
C10 O3 Tb1 93.9(6) . . ?
C10 O4 Tb1 90.8(6) . . ?
C19 O5 Tb1 176.0(7) . . ?
C28 O6 Tb1 138.0(7) . . ?
C19 O7 Tb1 118.3(7) 3_676 . ?
Tb1 O8 H8A 129(8) . . ?
Tb1 O8 H8B 114(10) . . ?
H8A O8 H8B 107(10) . . ?
C9 S1 C2 90.7(5) . . ?
C18 S2 C11 90.0(5) . . ?
C27 S3 C20 90.0(5) . . ?
O5 Tb1 O6 151.7(3) . . ?
O5 Tb1 O7 115.4(3) . . ?
O6 Tb1 O7 77.4(2) . . ?
O5 Tb1 O8 79.3(3) . . ?
O6 Tb1 O8 79.1(3) . . ?
O7 Tb1 O8 77.9(3) . . ?
O5 Tb1 O3 73.9(2) . . ?
O6 Tb1 O3 134.4(2) . . ?
O7 Tb1 O3 81.0(2) . . ?
O8 Tb1 O3 134.2(2) . . ?
O5 Tb1 O2 86.9(3) . . ?
O6 Tb1 O2 92.9(2) . . ?
O7 Tb1 O2 149.2(2) . . ?
O8 Tb1 O2 129.5(2) . . ?
O3 Tb1 O2 85.5(2) . . ?
O5 Tb1 O4 124.9(2) . . ?
O6 Tb1 O4 82.0(2) . . ?
O7 Tb1 O4 75.1(2) . . ?
O8 Tb1 O4 149.7(3) . . ?
O3 Tb1 O4 53.6(2) . . ?
O2 Tb1 O4 74.6(2) . . ?
O5 Tb1 O1 82.5(3) . . ?
O6 Tb1 O1 75.0(2) . . ?
O7 Tb1 O1 145.5(2) . . ?
O8 Tb1 O1 77.0(2) . . ?
O3 Tb1 O1 133.4(2) . . ?
O2 Tb1 O1 53.1(2) . . ?
O4 Tb1 O1 120.3(2) . . ?
O5 Tb1 C10 100.2(3) . . ?
O6 Tb1 C10 107.6(3) . . ?
O7 Tb1 C10 75.9(3) . . ?
O8 Tb1 C10 150.6(3) . . ?
O3 Tb1 C10 27.3(3) . . ?
O2 Tb1 C10 79.4(3) . . ?
O4 Tb1 C10 26.3(3) . . ?
O1 Tb1 C10 132.3(3) . . ?
O5 Tb1 C1 84.0(3) . . ?
O6 Tb1 C1 83.4(3) . . ?
O7 Tb1 C1 160.2(3) . . ?
O8 Tb1 C1 103.2(3) . . ?
O3 Tb1 C1 109.9(3) . . ?
O2 Tb1 C1 26.6(3) . . ?
O4 Tb1 C1 97.8(3) . . ?
O1 Tb1 C1 26.5(2) . . ?
C10 Tb1 C1 105.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -0.7(16) . . . . ?
O2 C1 C2 C3 -178.2(9) . . . . ?
O1 C1 C2 S1 -179.5(8) . . . . ?
O2 C1 C2 S1 3.0(12) . . . . ?
C1 C2 C3 C4 -176.7(9) . . . . ?
S1 C2 C3 C4 2.1(11) . . . . ?
C2 C3 C4 C5 174.2(10) . . . . ?
C2 C3 C4 C9 -1.3(12) . . . . ?
C9 C4 C5 C6 -0.6(17) . . . . ?
C3 C4 C5 C6 -175.8(11) . . . . ?
C4 C5 C6 C7 -0.2(19) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -0.4(18) . . . . ?
C7 C8 C9 C4 -0.5(16) . . . . ?
C7 C8 C9 S1 175.9(9) . . . . ?
C5 C4 C9 C8 0.9(16) . . . . ?
C3 C4 C9 C8 176.7(10) . . . . ?
C5 C4 C9 S1 -175.8(9) . . . . ?
C3 C4 C9 S1 0.0(12) . . . . ?
O4 C10 C11 C12 -175.2(9) . . . . ?
O3 C10 C11 C12 2.9(14) . . . . ?
O4 C10 C11 S2 5.7(14) . . . . ?
O3 C10 C11 S2 -176.2(7) . . . . ?
C10 C11 C12 C12A -129(5) . . . . ?
S2 C11 C12 C12A 50(5) . . . . ?
C10 C11 C12 C13 177.4(9) . . . . ?
S2 C11 C12 C13 -3.7(10) . . . . ?
C12A C12 C13 C18 -141(3) . . . . ?
C11 C12 C13 C18 4.4(11) . . . . ?
C11 C12 C13 C12A 145(3) . . . . ?
C12A C12 C13 C14 36(3) . . . . ?
C11 C12 C13 C14 -178.7(8) . . . . ?
C18 C13 C14 C15 -1.4(13) . . . . ?
C12A C13 C14 C15 -152(2) . . . . ?
C12 C13 C14 C15 -178.4(9) . . . . ?
C18 C13 C14 C12A 150(2) . . . . ?
C12 C13 C14 C12A -27(2) . . . . ?
C13 C14 C15 C16 2.5(15) . . . . ?
C12A C14 C15 C16 -55(5) . . . . ?
C14 C15 C16 C17 -2.6(17) . . . . ?
C15 C16 C17 C18 1.4(16) . . . . ?
C16 C17 C18 C13 -0.3(16) . . . . ?
C16 C17 C18 S2 -179.0(8) . . . . ?
C12A C13 C18 C17 119(4) . . . . ?
C14 C13 C18 C17 0.2(14) . . . . ?
C12 C13 C18 C17 177.4(9) . . . . ?
C12A C13 C18 S2 -63(4) . . . . ?
C14 C13 C18 S2 179.1(6) . . . . ?
C12 C13 C18 S2 -3.7(11) . . . . ?
O5 C19 C20 C21 5.1(15) . . . . ?
O7 C19 C20 C21 -178.2(9) 3_676 . . . ?
O5 C19 C20 S3 -178.7(8) . . . . ?
O7 C19 C20 S3 -2.1(12) 3_676 . . . ?
C19 C20 C21 C22 178.1(9) . . . . ?
S3 C20 C21 C22 1.9(10) . . . . ?
C20 C21 C22 C27 -0.5(11) . . . . ?
C20 C21 C22 C23 178.3(10) . . . . ?
C27 C22 C23 C24 0.8(16) . . . . ?
C21 C22 C23 C24 -177.9(10) . . . . ?
C22 C23 C24 C25 -2.1(18) . . . . ?
C23 C24 C25 C26 2.6(18) . . . . ?
C24 C25 C26 C27 -1.8(16) . . . . ?
C23 C22 C27 C26 0.0(15) . . . . ?
C21 C22 C27 C26 178.8(9) . . . . ?
C23 C22 C27 S3 -180.0(8) . . . . ?
C21 C22 C27 S3 -1.1(11) . . . . ?
C25 C26 C27 C22 0.5(15) . . . . ?
C25 C26 C27 S3 -179.6(8) . . . . ?
C11 C12 C12A C13 -64(4) . . . . ?
C13 C12 C12A C14 -23.9(18) . . . . ?
C11 C12 C12A C14 -88(5) . . . . ?
C18 C13 C12A C12 83(4) . . . . ?
C14 C13 C12A C12 -150(2) . . . . ?
C18 C13 C12A C14 -127(3) . . . . ?
C12 C13 C12A C14 150(2) . . . . ?
O6 C28 N1 C30 1.0(16) . . . . ?
O6 C28 N1 C29 171.0(10) . . . . ?
O2 C1 O1 Tb1 0.4(10) . . . . ?
C2 C1 O1 Tb1 -177.0(8) . . . . ?
O1 C1 O2 Tb1 -0.4(10) . . . . ?
C2 C1 O2 Tb1 177.0(7) . . . . ?
O4 C10 O3 Tb1 2.6(10) . . . . ?
C11 C10 O3 Tb1 -175.5(7) . . . . ?
O3 C10 O4 Tb1 -2.5(10) . . . . ?
C11 C10 O4 Tb1 175.5(9) . . . . ?
N1 C28 O6 Tb1 173.5(7) . . . . ?
C8 C9 S1 C2 -175.5(10) . . . . ?
C4 C9 S1 C2 1.1(8) . . . . ?
C3 C2 S1 C9 -1.9(8) . . . . ?
C1 C2 S1 C9 177.0(8) . . . . ?
C17 C18 S2 C11 179.8(10) . . . . ?
C13 C18 S2 C11 1.0(8) . . . . ?
C10 C11 S2 C18 -179.0(8) . . . . ?
C12 C11 S2 C18 1.9(9) . . . . ?
C22 C27 S3 C20 1.8(8) . . . . ?
C26 C27 S3 C20 -178.1(9) . . . . ?
C21 C20 S3 C27 -2.3(8) . . . . ?
C19 C20 S3 C27 -178.7(8) . . . . ?

_refine_diff_density_max         5.932
_refine_diff_density_min         -2.098
_refine_diff_density_rms         0.257

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1914749'
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 N2 O16 S6 Y2'
_chemical_formula_weight         1423.18

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.683(3)
_cell_length_b                   25.161(8)
_cell_length_c                   14.182(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.162(6)
_cell_angle_gamma                90
_cell_volume                     2960.4(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8186
_cell_measurement_theta_min      3.0067
_cell_measurement_theta_max      27.4584

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.234
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn 724+'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15909
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.047
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6579
_reflns_number_gt                4947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        
'CrystalClear (Rigaku Inc., 2008), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1400P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6579
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2446
_refine_ls_wR_factor_gt          0.2211
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7947(7) 0.5674(2) 0.8080(4) 0.0203(11) Uani 1 1 d . . . . .
C2 C 0.8687(7) 0.6099(2) 0.7647(4) 0.0200(11) Uani 1 1 d . . . . .
C3 C 1.0250(7) 0.6334(2) 0.8050(5) 0.0236(12) Uani 1 1 d . . . . .
H3 H 1.0998 0.6250 0.8670 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0497(7) 0.6721(2) 0.7351(4) 0.0222(12) Uani 1 1 d . . . . .
C5 C 1.1897(8) 0.7012(3) 0.7423(5) 0.0332(15) Uani 1 1 d . . . . .
H5 H 1.2799 0.6983 0.7996 0.040 Uiso 1 1 calc R U . . .
C6 C 1.1968(8) 0.7342(3) 0.6659(5) 0.0346(15) Uani 1 1 d . . . . .
H6 H 1.2925 0.7538 0.6710 0.042 Uiso 1 1 calc R U . . .
C7 C 1.0653(10) 0.7393(3) 0.5814(5) 0.0387(16) Uani 1 1 d . . . . .
H7 H 1.0728 0.7624 0.5300 0.046 Uiso 1 1 calc R U . . .
C8 C 0.9242(8) 0.7112(3) 0.5712(5) 0.0288(13) Uani 1 1 d . . . . .
H8 H 0.8353 0.7145 0.5134 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9160(7) 0.6774(2) 0.6494(4) 0.0210(11) Uani 1 1 d . . . . .
C10 C 0.3402(7) 0.4719(2) 0.7389(4) 0.0202(11) Uani 1 1 d . . . . .
C11 C 0.1761(6) 0.4634(2) 0.6702(3) 0.0123(6) Uani 1 1 d . . . . .
C12 C 0.0190(6) 0.4862(2) 0.6975(4) 0.0123(6) Uani 0.9 1 d . . P . .
H12 H 0.0067 0.4733 0.7616 0.015 Uiso 0.9 1 calc R U P . .
C13 C -0.1073(6) 0.4605(2) 0.5991(3) 0.0123(6) Uani 1 1 d . . . . .
C14 C -0.2764(8) 0.4651(3) 0.5807(5) 0.0292(14) Uani 1 1 d . . . . .
H14 H -0.3031 0.4453 0.6350 0.035 Uiso 1 1 calc R U . . .
C15 C -0.3753(7) 0.4444(3) 0.4930(5) 0.0297(14) Uani 1 1 d . . . . .
H15 H -0.4889 0.4473 0.4789 0.036 Uiso 1 1 calc R U . . .
C16 C -0.3107(9) 0.4192(3) 0.4245(5) 0.0324(15) Uani 1 1 d . . . . .
H16 H -0.3813 0.4053 0.3651 0.039 Uiso 1 1 calc R U . . .
C17 C -0.1482(8) 0.4145(3) 0.4423(4) 0.0264(13) Uani 1 1 d . . . . .
H17 H -0.1056 0.3973 0.3958 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0452(7) 0.4350(3) 0.5292(4) 0.0245(12) Uani 1 1 d . . . . .
C19 C 0.5181(6) 0.5966(2) 1.0058(4) 0.0186(11) Uani 1 1 d . . . . .
C20 C 0.5300(7) 0.6514(2) 0.9685(4) 0.0191(11) Uani 1 1 d . . . . .
C21 C 0.5953(7) 0.6668(2) 0.8905(5) 0.0261(13) Uani 1 1 d . . . . .
H21 H 0.6387 0.6437 0.8518 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5825(7) 0.7254(3) 0.8819(4) 0.0248(12) Uani 1 1 d . . . . .
C23 C 0.6277(8) 0.7578(3) 0.8139(5) 0.0332(15) Uani 1 1 d . . . . .
H23 H 0.6757 0.7425 0.7682 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6020(8) 0.8118(3) 0.8139(5) 0.0341(15) Uani 1 1 d . . . . .
H24 H 0.6306 0.8335 0.7669 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5339(8) 0.8353(3) 0.8826(5) 0.0332(15) Uani 1 1 d . . . . .
H25 H 0.5194 0.8727 0.8824 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4878(8) 0.8041(3) 0.9505(5) 0.0296(14) Uani 1 1 d . . . . .
H26 H 0.4407 0.8197 0.9963 0.035 Uiso 1 1 calc R U . . .
C27 C 0.5122(7) 0.7493(2) 0.9499(4) 0.0230(12) Uani 1 1 d . . . . .
C28 C 0.8233(7) 0.3970(3) 0.7904(4) 0.0243(12) Uani 1 1 d . . . . .
H28 H 0.7291 0.3904 0.7372 0.029 Uiso 1 1 calc R U . . .
C29 C 1.1024(8) 0.3756(3) 0.8757(5) 0.0331(15) Uani 1 1 d . . . . .
H29A H 1.0808 0.3967 0.9284 0.050 Uiso 1 1 calc R U . . .
H29B H 1.1812 0.3941 0.8503 0.050 Uiso 1 1 calc R U . . .
H29C H 1.1456 0.3408 0.9019 0.050 Uiso 1 1 calc R U . . .
C30 C 0.9606(9) 0.3324(3) 0.7160(5) 0.0345(15) Uani 1 1 d . . . . .
H30A H 0.8517 0.3262 0.6718 0.052 Uiso 1 1 calc R U . . .
H30B H 1.0083 0.2985 0.7439 0.052 Uiso 1 1 calc R U . . .
H30C H 1.0273 0.3485 0.6787 0.052 Uiso 1 1 calc R U . . .
C12A C -0.103(6) 0.510(2) 0.642(4) 0.0123(6) Uani 0.1 1 d . . P . .
H12A H -0.0843 0.5416 0.6039 0.015 Uiso 0.1 1 calc R U P . .
N1 N 0.9525(6) 0.3682(2) 0.7957(4) 0.0236(10) Uani 1 1 d . . . . .
O1 O 0.8714(5) 0.54605(17) 0.8902(3) 0.0218(9) Uani 1 1 d . . . . .
O2 O 0.6541(5) 0.55179(18) 0.7616(3) 0.0258(9) Uani 1 1 d . . . . .
O3 O 0.3492(5) 0.50039(16) 0.8168(3) 0.0199(8) Uani 1 1 d . . . . .
O4 O 0.4624(4) 0.45307(17) 0.7239(3) 0.0211(8) Uani 1 1 d . . . . .
O5 O 0.5670(5) 0.55857(17) 0.9639(3) 0.0264(9) Uani 1 1 d . . . . .
O6 O 0.8169(5) 0.43222(17) 0.8507(3) 0.0251(9) Uani 1 1 d . . . . .
O7 O 0.4579(5) 0.59228(17) 1.0758(3) 0.0248(9) Uani 1 1 d . . . . .
O8 O 0.8011(5) 0.47550(18) 1.0435(3) 0.0241(9) Uani 1 1 d . . . . .
H8A H 0.7985 0.4995 1.0947 0.029 Uiso 1 1 calc R U . . .
H8B H 0.8720 0.4459 1.0575 0.029 Uiso 1 1 calc R U . . .
S1 S 0.75933(19) 0.63539(7) 0.65070(11) 0.0284(4) Uani 1 1 d . . . . .
S2 S 0.1598(3) 0.43008(9) 0.56164(15) 0.0462(5) Uani 1 1 d . . . . .
S3 S 0.4596(2) 0.70368(7) 1.02646(12) 0.0304(4) Uani 1 1 d . . . . .
Y1 Y 0.63244(6) 0.48933(2) 0.88263(4) 0.0168(2) 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 O2 1.267(7) . ?
C1 O1 1.279(7) . ?
C1 C2 1.471(8) . ?
C1 Y1 2.802(6) . ?
C2 C3 1.435(8) . ?
C2 S1 1.738(6) . ?
C3 C4 1.451(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(9) . ?
C4 C9 1.418(8) . ?
C5 C6 1.381(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(8) . ?
C8 H8 0.9500 . ?
C9 S1 1.727(6) . ?
C10 O4 1.236(7) . ?
C10 O3 1.300(7) . ?
C10 C11 1.485(7) . ?
C10 Y1 2.781(6) . ?
C11 C12 1.629(7) . ?
C11 S2 1.722(6) . ?
C12 C12A 1.27(5) . ?
C12 C13 1.633(7) . ?
C12 H12 1.0000 . ?
C13 C12A 1.38(5) . ?
C13 C18 1.414(8) . ?
C13 C14 1.418(8) . ?
C14 C15 1.387(9) . ?
C14 C12A 1.88(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.409(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(9) . ?
C17 H17 0.9500 . ?
C18 S2 1.707(6) . ?
C19 O7 1.257(7) . ?
C19 O5 1.264(7) . ?
C19 C20 1.490(8) . ?
C20 C21 1.437(8) . ?
C20 S3 1.755(6) . ?
C21 C22 1.481(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(9) . ?
C22 C27 1.419(9) . ?
C23 C24 1.376(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(9) . ?
C26 H26 0.9500 . ?
C27 S3 1.732(6) . ?
C28 O6 1.244(7) . ?
C28 N1 1.319(8) . ?
C28 H28 0.9500 . ?
C29 N1 1.464(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N1 1.464(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12A H12A 1.0000 . ?
O1 Y1 2.494(4) . ?
O2 Y1 2.376(4) . ?
O3 Y1 2.375(4) . ?
O4 Y1 2.473(4) . ?
O5 Y1 2.252(4) . ?
O6 Y1 2.294(4) . ?
O7 Y1 2.335(4) 3_667 ?
O8 Y1 2.345(4) . ?
O8 H8A 0.9500 . ?
O8 H8B 0.9500 . ?
Y1 O7 2.335(4) 3_667 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 120.4(5) . . ?
O2 C1 C2 118.8(5) . . ?
O1 C1 C2 120.8(5) . . ?
O2 C1 Y1 57.5(3) . . ?
O1 C1 Y1 62.9(3) . . ?
C2 C1 Y1 175.9(4) . . ?
C3 C2 C1 127.7(5) . . ?
C3 C2 S1 114.3(4) . . ?
C1 C2 S1 118.0(4) . . ?
C2 C3 C4 108.5(5) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
C5 C4 C9 119.3(5) . . ?
C5 C4 C3 127.1(6) . . ?
C9 C4 C3 113.6(5) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.0(6) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 118.2(6) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C4 120.6(5) . . ?
C8 C9 S1 126.7(5) . . ?
C4 C9 S1 112.5(4) . . ?
O4 C10 O3 121.2(5) . . ?
O4 C10 C11 122.6(5) . . ?
O3 C10 C11 116.2(5) . . ?
O4 C10 Y1 62.8(3) . . ?
O3 C10 Y1 58.5(3) . . ?
C11 C10 Y1 174.1(4) . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 S2 117.8(4) . . ?
C12 C11 S2 122.0(3) . . ?
C12A C12 C11 129(2) . . ?
C12A C12 C13 55(2) . . ?
C11 C12 C13 93.2(4) . . ?
C12A C12 H12 115.1 . . ?
C11 C12 H12 115.1 . . ?
C13 C12 H12 115.1 . . ?
C12A C13 C18 139(2) . . ?
C12A C13 C14 84(2) . . ?
C18 C13 C14 119.7(5) . . ?
C12A C13 C12 49(2) . . ?
C18 C13 C12 118.7(4) . . ?
C14 C13 C12 121.5(5) . . ?
C15 C14 C13 117.9(6) . . ?
C15 C14 C12A 147.1(16) . . ?
C13 C14 C12A 47.1(16) . . ?
C15 C14 H14 106.3 . . ?
C13 C14 H14 106.3 . . ?
C12A C14 H14 106.3 . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 S2 123.9(5) . . ?
C13 C18 S2 115.3(4) . . ?
O7 C19 O5 125.5(5) . . ?
O7 C19 C20 116.7(5) . . ?
O5 C19 C20 117.8(5) . . ?
C21 C20 C19 127.3(5) . . ?
C21 C20 S3 115.5(4) . . ?
C19 C20 S3 117.2(4) . . ?
C20 C21 C22 107.1(6) . . ?
C20 C21 H21 126.4 . . ?
C22 C21 H21 126.4 . . ?
C23 C22 C27 118.9(6) . . ?
C23 C22 C21 127.3(6) . . ?
C27 C22 C21 113.8(6) . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.0(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 118.6(6) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C22 121.4(6) . . ?
C26 C27 S3 125.6(5) . . ?
C22 C27 S3 113.0(5) . . ?
O6 C28 N1 124.2(5) . . ?
O6 C28 H28 117.9 . . ?
N1 C28 H28 117.9 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C12A C13 76(3) . . ?
C12 C12A C14 114(3) . . ?
C13 C12A C14 48.8(16) . . ?
C12 C12A H12A 117.9 . . ?
C13 C12A H12A 117.9 . . ?
C14 C12A H12A 117.9 . . ?
C28 N1 C30 121.9(5) . . ?
C28 N1 C29 121.4(5) . . ?
C30 N1 C29 116.3(5) . . ?
C1 O1 Y1 90.0(3) . . ?
C1 O2 Y1 95.7(4) . . ?
C10 O3 Y1 93.7(3) . . ?
C10 O4 Y1 90.8(3) . . ?
C19 O5 Y1 175.2(4) . . ?
C28 O6 Y1 139.3(4) . . ?
C19 O7 Y1 121.7(4) . 3_667 ?
Y1 O8 H8A 120.0 . . ?
Y1 O8 H8B 120.0 . . ?
H8A O8 H8B 120.0 . . ?
C9 S1 C2 91.1(3) . . ?
C18 S2 C11 90.5(3) . . ?
C27 S3 C20 90.6(3) . . ?
O5 Y1 O6 151.86(16) . . ?
O5 Y1 O7 113.38(16) . 3_667 ?
O6 Y1 O7 78.77(15) . 3_667 ?
O5 Y1 O8 78.25(15) . . ?
O6 Y1 O8 80.06(15) . . ?
O7 Y1 O8 77.53(15) 3_667 . ?
O5 Y1 O3 73.88(15) . . ?
O6 Y1 O3 134.25(15) . . ?
O7 Y1 O3 79.40(15) 3_667 . ?
O8 Y1 O3 132.59(14) . . ?
O5 Y1 O2 86.79(16) . . ?
O6 Y1 O2 93.59(16) . . ?
O7 Y1 O2 150.25(15) 3_667 . ?
O8 Y1 O2 129.90(15) . . ?
O3 Y1 O2 86.10(14) . . ?
O5 Y1 O4 125.31(14) . . ?
O6 Y1 O4 81.56(14) . . ?
O7 Y1 O4 75.54(14) 3_667 . ?
O8 Y1 O4 149.81(15) . . ?
O3 Y1 O4 54.17(13) . . ?
O2 Y1 O4 74.91(14) . . ?
O5 Y1 O1 82.39(15) . . ?
O6 Y1 O1 75.32(15) . . ?
O7 Y1 O1 146.05(14) 3_667 . ?
O8 Y1 O1 76.71(14) . . ?
O3 Y1 O1 134.55(14) . . ?
O2 Y1 O1 53.88(13) . . ?
O4 Y1 O1 121.07(13) . . ?
O5 Y1 C10 100.60(17) . . ?
O6 Y1 C10 107.17(17) . . ?
O7 Y1 C10 75.18(16) 3_667 . ?
O8 Y1 C10 149.60(16) . . ?
O3 Y1 C10 27.81(16) . . ?
O2 Y1 C10 79.88(15) . . ?
O4 Y1 C10 26.37(15) . . ?
O1 Y1 C10 133.58(15) . . ?
O5 Y1 C1 83.21(17) . . ?
O6 Y1 C1 84.63(16) . . ?
O7 Y1 C1 162.98(16) 3_667 . ?
O8 Y1 C1 103.44(16) . . ?
O3 Y1 C1 110.31(15) . . ?
O2 Y1 C1 26.74(15) . . ?
O4 Y1 C1 98.44(15) . . ?
O1 Y1 C1 27.16(15) . . ?
C10 Y1 C1 106.59(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 179.7(6) . . . . ?
O1 C1 C2 C3 -1.3(9) . . . . ?
O2 C1 C2 S1 -1.1(7) . . . . ?
O1 C1 C2 S1 177.9(4) . . . . ?
C1 C2 C3 C4 177.6(5) . . . . ?
S1 C2 C3 C4 -1.6(6) . . . . ?
C2 C3 C4 C5 -175.2(6) . . . . ?
C2 C3 C4 C9 1.4(7) . . . . ?
C9 C4 C5 C6 -0.5(10) . . . . ?
C3 C4 C5 C6 175.9(6) . . . . ?
C4 C5 C6 C7 0.4(11) . . . . ?
C5 C6 C7 C8 -0.4(11) . . . . ?
C6 C7 C8 C9 0.5(11) . . . . ?
C7 C8 C9 C4 -0.7(10) . . . . ?
C7 C8 C9 S1 -175.6(5) . . . . ?
C5 C4 C9 C8 0.7(9) . . . . ?
C3 C4 C9 C8 -176.2(6) . . . . ?
C5 C4 C9 S1 176.2(5) . . . . ?
C3 C4 C9 S1 -0.6(7) . . . . ?
O4 C10 C11 C12 176.2(5) . . . . ?
O3 C10 C11 C12 -3.7(7) . . . . ?
O4 C10 C11 S2 -4.8(7) . . . . ?
O3 C10 C11 S2 175.3(4) . . . . ?
C10 C11 C12 C12A 137(3) . . . . ?
S2 C11 C12 C12A -42(3) . . . . ?
C10 C11 C12 C13 -176.9(4) . . . . ?
S2 C11 C12 C13 4.1(5) . . . . ?
C11 C12 C13 C12A -136(3) . . . . ?
C12A C12 C13 C18 131(3) . . . . ?
C11 C12 C13 C18 -4.9(6) . . . . ?
C12A C12 C13 C14 -46(3) . . . . ?
C11 C12 C13 C14 177.5(5) . . . . ?
C12A C13 C14 C15 144(2) . . . . ?
C18 C13 C14 C15 -0.6(9) . . . . ?
C12 C13 C14 C15 176.9(5) . . . . ?
C18 C13 C14 C12A -144(2) . . . . ?
C12 C13 C14 C12A 33(2) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C12A C14 C15 C16 54(3) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C15 C16 C17 C18 -0.2(10) . . . . ?
C16 C17 C18 C13 0.1(10) . . . . ?
C16 C17 C18 S2 178.2(5) . . . . ?
C12A C13 C18 C17 -118(3) . . . . ?
C14 C13 C18 C17 0.3(9) . . . . ?
C12 C13 C18 C17 -177.3(5) . . . . ?
C12A C13 C18 S2 64(3) . . . . ?
C14 C13 C18 S2 -178.0(5) . . . . ?
C12 C13 C18 S2 4.5(7) . . . . ?
O7 C19 C20 C21 179.2(5) . . . . ?
O5 C19 C20 C21 -1.7(8) . . . . ?
O7 C19 C20 S3 0.2(7) . . . . ?
O5 C19 C20 S3 179.3(4) . . . . ?
C19 C20 C21 C22 -179.2(5) . . . . ?
S3 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C23 -178.3(6) . . . . ?
C20 C21 C22 C27 0.0(7) . . . . ?
C27 C22 C23 C24 -0.5(9) . . . . ?
C21 C22 C23 C24 177.7(6) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C23 C24 C25 C26 -1.5(10) . . . . ?
C24 C25 C26 C27 0.8(9) . . . . ?
C25 C26 C27 C22 0.0(9) . . . . ?
C25 C26 C27 S3 -178.6(5) . . . . ?
C23 C22 C27 C26 -0.2(9) . . . . ?
C21 C22 C27 C26 -178.6(5) . . . . ?
C23 C22 C27 S3 178.6(5) . . . . ?
C21 C22 C27 S3 0.2(7) . . . . ?
C11 C12 C12A C13 62(3) . . . . ?
C11 C12 C12A C14 93(3) . . . . ?
C13 C12 C12A C14 30.7(17) . . . . ?
C18 C13 C12A C12 -89(3) . . . . ?
C14 C13 C12A C12 141.7(19) . . . . ?
C18 C13 C12A C14 130(2) . . . . ?
C12 C13 C12A C14 -141.7(19) . . . . ?
C15 C14 C12A C12 -116(3) . . . . ?
C13 C14 C12A C12 -41(2) . . . . ?
C15 C14 C12A C13 -75(3) . . . . ?
O6 C28 N1 C30 -171.5(6) . . . . ?
O6 C28 N1 C29 0.3(10) . . . . ?
O2 C1 O1 Y1 -2.9(6) . . . . ?
C2 C1 O1 Y1 178.2(5) . . . . ?
O1 C1 O2 Y1 3.0(6) . . . . ?
C2 C1 O2 Y1 -178.0(4) . . . . ?
O4 C10 O3 Y1 -2.7(6) . . . . ?
C11 C10 O3 Y1 177.1(4) . . . . ?
O3 C10 O4 Y1 2.6(6) . . . . ?
C11 C10 O4 Y1 -177.2(5) . . . . ?
N1 C28 O6 Y1 -176.0(4) . . . . ?
O5 C19 O7 Y1 -15.2(7) . . . 3_667 ?
C20 C19 O7 Y1 163.8(3) . . . 3_667 ?
C8 C9 S1 C2 175.0(6) . . . . ?
C4 C9 S1 C2 -0.3(5) . . . . ?
C3 C2 S1 C9 1.1(5) . . . . ?
C1 C2 S1 C9 -178.2(5) . . . . ?
C17 C18 S2 C11 -179.5(6) . . . . ?
C13 C18 S2 C11 -1.3(5) . . . . ?
C10 C11 S2 C18 178.8(4) . . . . ?
C12 C11 S2 C18 -2.2(5) . . . . ?
C26 C27 S3 C20 178.5(5) . . . . ?
C22 C27 S3 C20 -0.2(5) . . . . ?
C21 C20 S3 C27 0.2(5) . . . . ?
C19 C20 S3 C27 179.3(4) . . . . ?

_refine_diff_density_max         5.328
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.188

