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

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

data_dydtc
_database_code_depnum_ccdc_archive 'CCDC 1445815'
_audit_update_record             
;
2016-01-07 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H38 Dy N5 S6'
_chemical_formula_weight         787.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2(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                   16.9255(6)
_cell_length_b                   10.5467(4)
_cell_length_c                   18.5084(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.055(2)
_cell_angle_gamma                90.00
_cell_volume                     3278.88(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(10)
_cell_measurement_reflns_used    5316
_cell_measurement_theta_min      2.4027
_cell_measurement_theta_max      73.9105

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    15.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5992
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12237
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         66.59
_reflns_number_total             5799
_reflns_number_gt                4988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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)+(0.0242P)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         5799
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
Dy1 Dy 0.749301(13) 0.96941(2) 0.629709(11) 0.01015(7) Uani 1 1 d . . .
S2 S 0.88856(5) 0.88337(8) 0.71299(5) 0.01295(18) Uani 1 1 d . . .
S3 S 0.60377(5) 0.99817(8) 0.69336(5) 0.01367(18) Uani 1 1 d . . .
S4 S 0.74990(5) 0.71428(9) 0.67540(5) 0.01398(19) Uani 1 1 d . . .
S5 S 0.85800(6) 1.16800(9) 0.59654(5) 0.0168(2) Uani 1 1 d . . .
S6 S 0.69178(6) 1.14511(9) 0.52702(6) 0.0205(2) Uani 1 1 d . . .
S7 S 0.74683(6) 1.14929(10) 0.74116(6) 0.0224(2) Uani 1 1 d . . .
N1 N 0.77550(19) 1.3578(3) 0.52652(18) 0.0165(7) Uani 1 1 d . . .
C3 C 0.7691(2) 0.8041(4) 0.4754(2) 0.0153(8) Uani 1 1 d . . .
C5 C 0.8935(2) 0.8689(4) 0.5275(2) 0.0193(9) Uani 1 1 d . . .
H5 H 0.9249 0.9122 0.5642 0.023 Uiso 1 1 calc R . .
N7 N 0.8149(2) 0.8656(3) 0.52951(17) 0.0152(7) Uani 1 1 d . . .
C8 C 0.6477(3) 1.4679(4) 0.5385(2) 0.0235(9) Uani 1 1 d . . .
H8A H 0.6014 1.5032 0.5106 0.035 Uiso 1 1 calc R . .
H8B H 0.6743 1.5326 0.5689 0.035 Uiso 1 1 calc R . .
H8C H 0.6321 1.4003 0.5684 0.035 Uiso 1 1 calc R . .
C9 C 0.6714(3) 0.6878(4) 0.3591(2) 0.0227(9) Uani 1 1 d . . .
H9 H 0.6391 0.6514 0.3203 0.027 Uiso 1 1 calc R . .
N10 N 0.60433(19) 1.2004(3) 0.78147(17) 0.0147(7) Uani 1 1 d . . .
N12 N 0.89451(19) 0.6331(3) 0.73195(18) 0.0156(7) Uani 1 1 d . . .
C13 C 0.8492(2) 0.7315(3) 0.70901(19) 0.0114(7) Uani 1 1 d . . .
C14 C 0.6357(3) 0.7475(4) 0.4167(2) 0.0176(8) Uani 1 1 d . . .
C15 C 0.7760(2) 1.2376(4) 0.5479(2) 0.0150(8) Uani 1 1 d . . .
C18 C 0.8468(2) 1.4372(4) 0.5352(2) 0.0205(9) Uani 1 1 d . . .
H18A H 0.8823 1.4096 0.5774 0.025 Uiso 1 1 calc R . .
H18B H 0.8321 1.5246 0.5429 0.025 Uiso 1 1 calc R . .
C21 C 0.9810(2) 0.6471(4) 0.7543(2) 0.0171(8) Uani 1 1 d . . .
H21A H 0.9994 0.5798 0.7879 0.020 Uiso 1 1 calc R . .
H21B H 0.9914 0.7275 0.7791 0.020 Uiso 1 1 calc R . .
C22 C 0.5014(3) 1.1146(4) 0.8518(2) 0.0261(10) Uani 1 1 d . . .
H22A H 0.4449 1.1086 0.8524 0.039 Uiso 1 1 calc R . .
H22B H 0.5247 1.1603 0.8940 0.039 Uiso 1 1 calc R . .
H22C H 0.5239 1.0310 0.8522 0.039 Uiso 1 1 calc R . .
C23 C 0.8508(3) 0.4640(4) 0.8112(2) 0.0282(10) Uani 1 1 d . . .
H23A H 0.8317 0.3782 0.8111 0.042 Uiso 1 1 calc R . .
H23B H 0.8121 0.5195 0.8282 0.042 Uiso 1 1 calc R . .
H23C H 0.9000 0.4703 0.8428 0.042 Uiso 1 1 calc R . .
C25 C 0.8855(3) 0.7477(4) 0.4180(2) 0.0221(9) Uani 1 1 d . . .
H25 H 0.9092 0.7079 0.3813 0.026 Uiso 1 1 calc R . .
C27 C 0.6468(2) 1.1242(3) 0.7434(2) 0.0119(7) Uani 1 1 d . . .
C28 C 0.5219(3) 0.8091(4) 0.4734(2) 0.0214(9) Uani 1 1 d . . .
H28 H 0.4672 0.8133 0.4745 0.026 Uiso 1 1 calc R . .
C29 C 0.7508(3) 0.6837(4) 0.3605(2) 0.0247(10) Uani 1 1 d . . .
H29 H 0.7726 0.6410 0.3237 0.030 Uiso 1 1 calc R . .
C30 C 0.8642(2) 0.5019(4) 0.7343(2) 0.0188(8) Uani 1 1 d . . .
H30A H 0.9022 0.4442 0.7166 0.023 Uiso 1 1 calc R . .
H30B H 0.8145 0.4949 0.7023 0.023 Uiso 1 1 calc R . .
C31 C 0.8025(3) 0.7433(4) 0.4172(2) 0.0190(9) Uani 1 1 d . . .
C32 C 0.5523(3) 0.7523(4) 0.4164(2) 0.0200(9) Uani 1 1 d . . .
H32 H 0.5186 0.7173 0.3781 0.024 Uiso 1 1 calc R . .
C34 C 0.6842(2) 0.8034(3) 0.4753(2) 0.0151(8) Uani 1 1 d . . .
C35 C 0.7040(2) 1.4166(4) 0.4871(2) 0.0191(8) Uani 1 1 d . . .
H35A H 0.6761 1.3543 0.4549 0.023 Uiso 1 1 calc R . .
H35B H 0.7200 1.4855 0.4573 0.023 Uiso 1 1 calc R . .
C36 C 0.6403(3) 1.3107(4) 0.8220(2) 0.0199(9) Uani 1 1 d . . .
H36A H 0.6958 1.2928 0.8386 0.024 Uiso 1 1 calc R . .
H36B H 0.6133 1.3253 0.8645 0.024 Uiso 1 1 calc R . .
C40 C 1.0267(3) 0.6417(4) 0.6881(3) 0.0286(10) Uani 1 1 d . . .
H40A H 1.0115 0.7122 0.6566 0.043 Uiso 1 1 calc R . .
H40B H 1.0145 0.5639 0.6622 0.043 Uiso 1 1 calc R . .
H40C H 1.0828 0.6456 0.7039 0.043 Uiso 1 1 calc R . .
C43 C 0.6347(3) 1.4287(4) 0.7753(3) 0.0314(11) Uani 1 1 d . . .
H43A H 0.6643 1.4163 0.7348 0.047 Uiso 1 1 calc R . .
H43B H 0.6564 1.4995 0.8037 0.047 Uiso 1 1 calc R . .
H43C H 0.5800 1.4451 0.7576 0.047 Uiso 1 1 calc R . .
N2 N 0.65298(19) 0.8587(3) 0.53233(16) 0.0130(6) Uani 1 1 d . . .
C2 C 0.5185(2) 1.1838(4) 0.7837(2) 0.0171(8) Uani 1 1 d . . .
H2A H 0.4960 1.1363 0.7412 0.021 Uiso 1 1 calc R . .
H2B H 0.4930 1.2663 0.7820 0.021 Uiso 1 1 calc R . .
C4 C 0.5745(2) 0.8608(4) 0.5300(2) 0.0198(9) Uani 1 1 d . . .
H4 H 0.5530 0.8990 0.5684 0.024 Uiso 1 1 calc R . .
C6 C 0.8893(3) 1.4282(4) 0.4676(3) 0.0311(11) Uani 1 1 d . . .
H6A H 0.8541 1.4557 0.4259 0.047 Uiso 1 1 calc R . .
H6B H 0.9049 1.3420 0.4608 0.047 Uiso 1 1 calc R . .
H6C H 0.9357 1.4814 0.4735 0.047 Uiso 1 1 calc R . .
C7 C 0.9315(3) 0.8101(4) 0.4723(2) 0.0233(10) Uani 1 1 d . . .
H7 H 0.9865 0.8139 0.4731 0.028 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N7 2.525(3) . ?
Dy1 N2 2.559(3) . ?
Dy1 S6 2.7457(10) . ?
Dy1 S2 2.8039(9) . ?
Dy1 S7 2.8066(10) . ?
Dy1 S4 2.8202(9) . ?
Dy1 S3 2.8740(9) . ?
Dy1 S5 2.9027(10) . ?
S2 C13 1.733(4) . ?
S3 C27 1.729(4) . ?
S4 C13 1.728(4) . ?
S5 C15 1.723(4) . ?
S6 C15 1.731(4) . ?
S7 C27 1.719(4) . ?
N1 C15 1.328(5) . ?
N1 C18 1.462(5) . ?
N1 C35 1.471(5) . ?
C3 N7 1.355(5) . ?
C3 C31 1.428(5) . ?
C3 C34 1.436(6) . ?
C5 N7 1.336(5) . ?
C5 C7 1.415(6) . ?
C8 C35 1.526(6) . ?
C9 C29 1.341(7) . ?
C9 C14 1.434(6) . ?
N10 C27 1.336(5) . ?
N10 C2 1.469(5) . ?
N10 C36 1.475(5) . ?
N12 C13 1.329(5) . ?
N12 C30 1.479(5) . ?
N12 C21 1.479(5) . ?
C14 C34 1.406(6) . ?
C14 C32 1.412(6) . ?
C18 C6 1.519(6) . ?
C21 C40 1.526(6) . ?
C22 C2 1.515(5) . ?
C23 C30 1.523(6) . ?
C25 C7 1.362(6) . ?
C25 C31 1.405(6) . ?
C28 C32 1.366(6) . ?
C28 C4 1.400(6) . ?
C29 C31 1.427(6) . ?
C34 N2 1.368(5) . ?
C36 C43 1.512(6) . ?
N2 C4 1.323(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Dy1 N2 65.45(10) . . ?
N7 Dy1 S6 86.25(8) . . ?
N2 Dy1 S6 71.29(7) . . ?
N7 Dy1 S2 81.24(8) . . ?
N2 Dy1 S2 131.26(7) . . ?
S6 Dy1 S2 143.28(3) . . ?
N7 Dy1 S7 151.69(8) . . ?
N2 Dy1 S7 139.49(7) . . ?
S6 Dy1 S7 90.95(3) . . ?
S2 Dy1 S7 84.38(3) . . ?
N7 Dy1 S4 79.69(7) . . ?
N2 Dy1 S4 75.79(7) . . ?
S6 Dy1 S4 147.07(3) . . ?
S2 Dy1 S4 63.55(3) . . ?
S7 Dy1 S4 115.11(3) . . ?
N7 Dy1 S3 145.40(8) . . ?
N2 Dy1 S3 80.38(7) . . ?
S6 Dy1 S3 87.91(3) . . ?
S2 Dy1 S3 120.91(3) . . ?
S7 Dy1 S3 62.39(3) . . ?
S4 Dy1 S3 87.10(3) . . ?
N7 Dy1 S5 79.05(8) . . ?
N2 Dy1 S5 123.08(7) . . ?
S6 Dy1 S5 63.05(3) . . ?
S2 Dy1 S5 80.67(3) . . ?
S7 Dy1 S5 74.62(3) . . ?
S4 Dy1 S5 140.61(3) . . ?
S3 Dy1 S5 127.44(3) . . ?
C13 S2 Dy1 89.01(13) . . ?
C27 S3 Dy1 88.55(13) . . ?
C13 S4 Dy1 88.58(12) . . ?
C15 S5 Dy1 85.79(14) . . ?
C15 S6 Dy1 90.75(13) . . ?
C27 S7 Dy1 91.00(13) . . ?
C15 N1 C18 122.7(3) . . ?
C15 N1 C35 121.7(3) . . ?
C18 N1 C35 115.5(3) . . ?
N7 C3 C31 122.0(4) . . ?
N7 C3 C34 119.0(3) . . ?
C31 C3 C34 119.0(4) . . ?
N7 C5 C7 123.5(4) . . ?
C5 N7 C3 118.2(3) . . ?
C5 N7 Dy1 122.6(3) . . ?
C3 N7 Dy1 119.2(2) . . ?
C29 C9 C14 120.8(4) . . ?
C27 N10 C2 122.8(3) . . ?
C27 N10 C36 121.8(3) . . ?
C2 N10 C36 115.3(3) . . ?
C13 N12 C30 123.5(3) . . ?
C13 N12 C21 121.6(3) . . ?
C30 N12 C21 114.8(3) . . ?
N12 C13 S4 122.1(3) . . ?
N12 C13 S2 120.3(3) . . ?
S4 C13 S2 117.7(2) . . ?
C34 C14 C32 118.5(4) . . ?
C34 C14 C9 119.9(4) . . ?
C32 C14 C9 121.7(4) . . ?
N1 C15 S5 122.5(3) . . ?
N1 C15 S6 119.8(3) . . ?
S5 C15 S6 117.7(2) . . ?
N1 C18 C6 110.0(4) . . ?
N12 C21 C40 110.7(3) . . ?
C7 C25 C31 120.3(4) . . ?
N10 C27 S7 121.0(3) . . ?
N10 C27 S3 121.8(3) . . ?
S7 C27 S3 117.2(2) . . ?
C32 C28 C4 118.9(4) . . ?
C9 C29 C31 121.5(4) . . ?
N12 C30 C23 111.4(3) . . ?
C25 C31 C3 117.7(4) . . ?
C25 C31 C29 123.0(4) . . ?
C3 C31 C29 119.3(4) . . ?
C28 C32 C14 118.9(4) . . ?
N2 C34 C14 122.0(4) . . ?
N2 C34 C3 118.6(4) . . ?
C14 C34 C3 119.5(4) . . ?
N1 C35 C8 112.3(3) . . ?
N10 C36 C43 111.4(3) . . ?
C4 N2 C34 117.6(3) . . ?
C4 N2 Dy1 124.5(3) . . ?
C34 N2 Dy1 117.7(3) . . ?
N10 C2 C22 111.7(3) . . ?
N2 C4 C28 124.2(4) . . ?
C25 C7 C5 118.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.689
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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 1445816'
_audit_update_record             
;
2016-01-07 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H40 Dy N3 O4 S2'
_chemical_formula_weight         937.20

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'
Dy Dy -0.1892 4.4098 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   12.0684(3)
_cell_length_b                   20.5775(5)
_cell_length_c                   17.6455(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.988(3)
_cell_angle_gamma                90.00
_cell_volume                     4190.83(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    10740
_cell_measurement_theta_min      3.1190
_cell_measurement_theta_max      28.2920

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm (Blessing 1995, 1997). 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20969
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7401
_reflns_number_gt                6131
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0207P)²+1.3480P] 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         7401
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.075645(11) 0.754435(6) 0.254460(8) 0.02293(6) Uani 1 1 d . . .
S1 S -0.16264(6) 0.71707(3) 0.18977(5) 0.02853(18) Uani 1 1 d . . .
S2 S -0.09562(6) 0.85481(3) 0.21172(5) 0.03358(19) Uani 1 1 d . . .
O1 O 0.14515(17) 0.80904(9) 0.16280(12) 0.0310(5) Uani 1 1 d . . .
O2 O 0.09006(17) 0.68094(9) 0.16065(12) 0.0300(5) Uani 1 1 d . . .
O3 O 0.17088(16) 0.84122(9) 0.32665(13) 0.0331(5) Uani 1 1 d . . .
O4 O 0.26507(17) 0.72298(10) 0.30683(13) 0.0352(5) Uani 1 1 d . . .
N1 N 0.07054(19) 0.64346(11) 0.31783(14) 0.0263(6) Uani 1 1 d . . .
N2 N 0.0085(2) 0.75273(10) 0.37962(15) 0.0259(6) Uani 1 1 d . . .
N3 N -0.3138(2) 0.81481(12) 0.15339(16) 0.0353(6) Uani 1 1 d . . .
C1 C -0.2018(3) 0.79753(14) 0.18277(17) 0.0288(7) Uani 1 1 d . . .
C2 C -0.4075(3) 0.76685(17) 0.1273(2) 0.0421(9) Uani 1 1 d . . .
H2A H -0.4772 0.7839 0.1368 0.051 Uiso 1 1 calc R . .
H2B H -0.3860 0.7275 0.1583 0.051 Uiso 1 1 calc R . .
C3 C -0.4327(3) 0.75065(18) 0.0404(2) 0.0588(11) Uani 1 1 d . . .
H3A H -0.4512 0.7898 0.0096 0.088 Uiso 1 1 calc R . .
H3B H -0.4970 0.7212 0.0250 0.088 Uiso 1 1 calc R . .
H3C H -0.3657 0.7307 0.0314 0.088 Uiso 1 1 calc R . .
C4 C -0.3498(3) 0.88360(16) 0.1443(2) 0.0519(10) Uani 1 1 d . . .
H4A H -0.4180 0.8879 0.0989 0.062 Uiso 1 1 calc R . .
H4B H -0.2884 0.9094 0.1342 0.062 Uiso 1 1 calc R . .
C5 C -0.3769(4) 0.9094(2) 0.2174(3) 0.0787(14) Uani 1 1 d . . .
H5A H -0.4400 0.8852 0.2262 0.118 Uiso 1 1 calc R . .
H5B H -0.3980 0.9545 0.2098 0.118 Uiso 1 1 calc R . .
H5C H -0.3098 0.9050 0.2625 0.118 Uiso 1 1 calc R . .
C6 C 0.1572(2) 0.67513(14) 0.11682(18) 0.0282(7) Uani 1 1 d . . .
C7 C 0.2117(3) 0.72763(15) 0.09287(19) 0.0325(7) Uani 1 1 d . . .
H7 H 0.2595 0.7195 0.0611 0.039 Uiso 1 1 calc R . .
C8 C 0.1983(2) 0.79219(14) 0.11424(18) 0.0285(7) Uani 1 1 d . . .
C9 C 0.2498(2) 0.84604(14) 0.07763(19) 0.0299(7) Uani 1 1 d . . .
C10 C 0.2704(3) 0.90563(15) 0.1160(2) 0.0411(8) Uani 1 1 d . . .
H10 H 0.2520 0.9115 0.1632 0.049 Uiso 1 1 calc R . .
C11 C 0.3181(3) 0.95645(16) 0.0846(2) 0.0475(9) Uani 1 1 d . . .
H11 H 0.3318 0.9961 0.1109 0.057 Uiso 1 1 calc R . .
C12 C 0.3451(3) 0.94844(17) 0.0150(2) 0.0487(10) Uani 1 1 d . . .
H12 H 0.3771 0.9828 -0.0057 0.058 Uiso 1 1 calc R . .
C13 C 0.3252(3) 0.89007(17) -0.0244(2) 0.0443(9) Uani 1 1 d . . .
H13 H 0.3434 0.8848 -0.0717 0.053 Uiso 1 1 calc R . .
C14 C 0.2778(2) 0.83888(15) 0.00720(19) 0.0354(8) Uani 1 1 d . . .
H14 H 0.2646 0.7993 -0.0193 0.042 Uiso 1 1 calc R . .
C15 C 0.1729(2) 0.60724(14) 0.09167(18) 0.0305(7) Uani 1 1 d . . .
C16 C 0.0978(3) 0.55944(15) 0.1021(2) 0.0419(8) Uani 1 1 d . . .
H16 H 0.0363 0.5709 0.1211 0.050 Uiso 1 1 calc R . .
C17 C 0.1124(3) 0.49511(16) 0.0848(2) 0.0527(10) Uani 1 1 d . . .
H17 H 0.0613 0.4637 0.0924 0.063 Uiso 1 1 calc R . .
C18 C 0.2025(3) 0.47768(17) 0.0562(2) 0.0554(11) Uani 1 1 d . . .
H18 H 0.2145 0.4342 0.0465 0.067 Uiso 1 1 calc R . .
C19 C 0.2751(3) 0.52480(18) 0.0421(3) 0.0620(12) Uani 1 1 d . . .
H19 H 0.3336 0.5135 0.0200 0.074 Uiso 1 1 calc R . .
C20 C 0.2610(3) 0.58877(16) 0.0610(2) 0.0482(10) Uani 1 1 d . . .
H20 H 0.3119 0.6201 0.0529 0.058 Uiso 1 1 calc R . .
C21 C 0.1090(3) 0.58985(13) 0.29202(19) 0.0320(7) Uani 1 1 d . . .
H21 H 0.1540 0.5942 0.2576 0.038 Uiso 1 1 calc R . .
C22 C 0.0853(3) 0.52746(14) 0.31376(19) 0.0380(8) Uani 1 1 d . . .
H22 H 0.1138 0.4913 0.2939 0.046 Uiso 1 1 calc R . .
C23 C 0.0203(3) 0.52011(14) 0.36422(19) 0.0380(8) Uani 1 1 d . . .
H23 H 0.0004 0.4788 0.3770 0.046 Uiso 1 1 calc R . .
C24 C -0.0167(2) 0.57525(14) 0.39702(18) 0.0319(7) Uani 1 1 d . . .
C25 C 0.0120(2) 0.63647(13) 0.37221(17) 0.0265(7) Uani 1 1 d . . .
C26 C -0.0187(2) 0.69453(14) 0.40657(17) 0.0250(7) Uani 1 1 d . . .
C27 C -0.0770(3) 0.57239(16) 0.4554(2) 0.0402(8) Uani 1 1 d . . .
H27 H -0.0993 0.5322 0.4702 0.048 Uiso 1 1 calc R . .
C28 C -0.1024(3) 0.62644(17) 0.4895(2) 0.0410(8) Uani 1 1 d . . .
H28 H -0.1397 0.6229 0.5286 0.049 Uiso 1 1 calc R . .
C29 C -0.0731(2) 0.68950(15) 0.46695(18) 0.0328(7) Uani 1 1 d . . .
C30 C -0.0973(3) 0.74766(15) 0.50012(19) 0.0366(8) Uani 1 1 d . . .
H30 H -0.1331 0.7467 0.5402 0.044 Uiso 1 1 calc R . .
C31 C -0.0685(3) 0.80552(16) 0.47392(19) 0.0375(8) Uani 1 1 d . . .
H31 H -0.0837 0.8443 0.4961 0.045 Uiso 1 1 calc R . .
C32 C -0.0161(3) 0.80612(15) 0.41351(18) 0.0322(7) Uani 1 1 d . . .
H32 H 0.0027 0.8461 0.3959 0.039 Uiso 1 1 calc R . .
C33 C 0.3569(3) 0.75565(15) 0.31705(19) 0.0330(8) Uani 1 1 d . . .
C34 C 0.3638(3) 0.82254(15) 0.3285(2) 0.0369(8) Uani 1 1 d . . .
H34 H 0.4343 0.8426 0.3325 0.044 Uiso 1 1 calc R . .
C35 C 0.2722(3) 0.86168(14) 0.33433(19) 0.0323(7) Uani 1 1 d . . .
C36 C 0.2896(3) 0.93339(14) 0.3475(2) 0.0350(8) Uani 1 1 d . . .
C37 C 0.1936(3) 0.97364(15) 0.3285(2) 0.0415(9) Uani 1 1 d . . .
H37 H 0.1202 0.9556 0.3088 0.050 Uiso 1 1 calc R . .
C38 C 0.2049(3) 1.04027(16) 0.3381(2) 0.0489(10) Uani 1 1 d . . .
H38 H 0.1394 1.0666 0.3238 0.059 Uiso 1 1 calc R . .
C39 C 0.3126(3) 1.06775(17) 0.3688(2) 0.0561(11) Uani 1 1 d . . .
H39 H 0.3202 1.1124 0.3766 0.067 Uiso 1 1 calc R . .
C40 C 0.4087(3) 1.02871(17) 0.3879(3) 0.0629(12) Uani 1 1 d . . .
H40 H 0.4817 1.0472 0.4083 0.076 Uiso 1 1 calc R . .
C41 C 0.3985(3) 0.96210(16) 0.3772(2) 0.0513(10) Uani 1 1 d . . .
H41 H 0.4646 0.9363 0.3899 0.062 Uiso 1 1 calc R . .
C42 C 0.5730(3) 0.74410(17) 0.3339(2) 0.0431(9) Uani 1 1 d . . .
H42 H 0.5850 0.7869 0.3515 0.052 Uiso 1 1 calc R . .
C43 C 0.4614(3) 0.71770(16) 0.31389(19) 0.0360(8) Uani 1 1 d . . .
C44 C 0.4467(3) 0.65405(17) 0.2882(2) 0.0483(9) Uani 1 1 d . . .
H44 H 0.3729 0.6359 0.2735 0.058 Uiso 1 1 calc R . .
C45 C 0.5408(3) 0.61649(19) 0.2839(3) 0.0597(11) Uani 1 1 d . . .
H45 H 0.5303 0.5733 0.2678 0.072 Uiso 1 1 calc R . .
C46 C 0.6498(3) 0.6441(2) 0.3037(2) 0.0580(11) Uani 1 1 d . . .
H46 H 0.7130 0.6195 0.3005 0.070 Uiso 1 1 calc R . .
C47 C 0.6652(3) 0.7073(2) 0.3279(2) 0.0535(10) Uani 1 1 d . . .
H47 H 0.7387 0.7257 0.3404 0.064 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.286(2) . ?
Dy1 O4 2.294(2) . ?
Dy1 O3 2.2972(19) . ?
Dy1 O1 2.318(2) . ?
Dy1 N1 2.551(2) . ?
Dy1 N2 2.566(3) . ?
Dy1 S2 2.8629(7) . ?
Dy1 S1 2.8716(7) . ?
S1 C1 1.716(3) . ?
S2 C1 1.706(3) . ?
O1 C8 1.260(3) . ?
O2 C6 1.279(3) . ?
O3 C35 1.263(3) . ?
O4 C33 1.263(4) . ?
N1 C21 1.328(4) . ?
N1 C25 1.355(4) . ?
N2 C32 1.325(4) . ?
N2 C26 1.364(3) . ?
N3 C1 1.347(4) . ?
N3 C2 1.470(4) . ?
N3 C4 1.476(4) . ?
C2 C3 1.510(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.516(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.394(4) . ?
C6 C15 1.494(4) . ?
C7 C8 1.403(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.505(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.388(4) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.385(4) . ?
C15 C20 1.380(4) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.356(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.405(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(4) . ?
C24 C27 1.426(5) . ?
C25 C26 1.437(4) . ?
C26 C29 1.409(4) . ?
C27 C28 1.341(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.431(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.400(4) . ?
C30 C31 1.359(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.390(4) . ?
C33 C43 1.499(4) . ?
C34 C35 1.395(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.499(4) . ?
C36 C37 1.383(4) . ?
C36 C41 1.395(4) . ?
C37 C38 1.383(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.375(5) . ?
C42 C43 1.398(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(5) . ?
C44 C45 1.394(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.366(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

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 Dy1 O4 80.06(7) . . ?
O2 Dy1 O3 141.65(7) . . ?
O4 Dy1 O3 73.60(7) . . ?
O2 Dy1 O1 72.30(7) . . ?
O4 Dy1 O1 84.07(7) . . ?
O3 Dy1 O1 77.62(7) . . ?
O2 Dy1 N1 75.04(7) . . ?
O4 Dy1 N1 73.73(7) . . ?
O3 Dy1 N1 121.67(7) . . ?
O1 Dy1 N1 143.09(7) . . ?
O2 Dy1 N2 136.41(7) . . ?
O4 Dy1 N2 100.24(8) . . ?
O3 Dy1 N2 76.47(7) . . ?
O1 Dy1 N2 151.27(7) . . ?
N1 Dy1 N2 63.66(7) . . ?
O2 Dy1 S2 119.23(5) . . ?
O4 Dy1 S2 150.15(5) . . ?
O3 Dy1 S2 77.94(5) . . ?
O1 Dy1 S2 81.20(5) . . ?
N1 Dy1 S2 130.78(5) . . ?
N2 Dy1 S2 81.44(5) . . ?
O2 Dy1 S1 79.30(5) . . ?
O4 Dy1 S1 148.08(5) . . ?
O3 Dy1 S1 135.18(5) . . ?
O1 Dy1 S1 112.14(5) . . ?
N1 Dy1 S1 77.58(5) . . ?
N2 Dy1 S1 78.86(5) . . ?
S2 Dy1 S1 61.73(2) . . ?
C1 S1 Dy1 89.60(10) . . ?
C1 S2 Dy1 90.10(10) . . ?
C8 O1 Dy1 134.51(18) . . ?
C6 O2 Dy1 134.07(18) . . ?
C35 O3 Dy1 129.10(19) . . ?
C33 O4 Dy1 129.54(19) . . ?
C21 N1 C25 117.5(3) . . ?
C21 N1 Dy1 122.5(2) . . ?
C25 N1 Dy1 119.32(17) . . ?
C32 N2 C26 117.5(3) . . ?
C32 N2 Dy1 123.1(2) . . ?
C26 N2 Dy1 118.76(18) . . ?
C1 N3 C2 122.5(3) . . ?
C1 N3 C4 121.7(3) . . ?
C2 N3 C4 115.8(2) . . ?
N3 C1 S2 121.0(2) . . ?
N3 C1 S1 120.4(2) . . ?
S2 C1 S1 118.56(17) . . ?
N3 C2 C3 112.0(3) . . ?
N3 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N3 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 C5 111.9(3) . . ?
N3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 C7 123.4(3) . . ?
O2 C6 C15 115.1(3) . . ?
C7 C6 C15 121.5(3) . . ?
C6 C7 C8 123.4(3) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
O1 C8 C7 124.4(3) . . ?
O1 C8 C9 116.4(3) . . ?
C7 C8 C9 119.2(3) . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C8 118.6(3) . . ?
C14 C9 C8 123.0(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 121.0(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C20 117.7(3) . . ?
C16 C15 C6 118.7(3) . . ?
C20 C15 C6 123.6(3) . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
N1 C21 C22 123.5(3) . . ?
N1 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 117.2(3) . . ?
C23 C24 C27 123.7(3) . . ?
C25 C24 C27 119.0(3) . . ?
N1 C25 C24 122.7(3) . . ?
N1 C25 C26 117.6(2) . . ?
C24 C25 C26 119.7(3) . . ?
N2 C26 C29 122.8(3) . . ?
N2 C26 C25 117.7(3) . . ?
C29 C26 C25 119.5(3) . . ?
C28 C27 C24 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C24 C27 H27 119.3 . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C26 117.0(3) . . ?
C30 C29 C28 124.1(3) . . ?
C26 C29 C28 118.9(3) . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N2 C32 C31 123.4(3) . . ?
N2 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
O4 C33 C34 124.1(3) . . ?
O4 C33 C43 115.5(3) . . ?
C34 C33 C43 120.4(3) . . ?
C33 C34 C35 124.6(3) . . ?
C33 C34 H34 117.7 . . ?
C35 C34 H34 117.7 . . ?
O3 C35 C34 124.2(3) . . ?
O3 C35 C36 115.6(3) . . ?
C34 C35 C36 120.1(3) . . ?
C37 C36 C41 117.9(3) . . ?
C37 C36 C35 118.8(3) . . ?
C41 C36 C35 123.3(3) . . ?
C36 C37 C38 121.2(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C36 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 119.8 . . ?
C47 C42 C43 120.5(4) . . ?
C47 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 118.3(3) . . ?
C44 C43 C33 118.5(3) . . ?
C42 C43 C33 123.2(3) . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.3(4) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C42 120.7(4) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?

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 Dy1 S1 C1 -132.39(11) . . . . ?
O4 Dy1 S1 C1 177.09(14) . . . . ?
O3 Dy1 S1 C1 28.00(13) . . . . ?
O1 Dy1 S1 C1 -66.66(11) . . . . ?
N1 Dy1 S1 C1 150.75(12) . . . . ?
N2 Dy1 S1 C1 85.57(11) . . . . ?
S2 Dy1 S1 C1 -0.63(10) . . . . ?
O2 Dy1 S2 C1 57.77(12) . . . . ?
O4 Dy1 S2 C1 -176.95(15) . . . . ?
O3 Dy1 S2 C1 -159.16(12) . . . . ?
O1 Dy1 S2 C1 121.71(11) . . . . ?
N1 Dy1 S2 C1 -37.52(13) . . . . ?
N2 Dy1 S2 C1 -81.27(11) . . . . ?
S1 Dy1 S2 C1 0.63(10) . . . . ?
O2 Dy1 O1 C8 -23.5(3) . . . . ?
O4 Dy1 O1 C8 57.9(3) . . . . ?
O3 Dy1 O1 C8 132.4(3) . . . . ?
N1 Dy1 O1 C8 5.3(3) . . . . ?
N2 Dy1 O1 C8 158.4(2) . . . . ?
S2 Dy1 O1 C8 -148.1(3) . . . . ?
S1 Dy1 O1 C8 -93.6(3) . . . . ?
O4 Dy1 O2 C6 -56.0(3) . . . . ?
O3 Dy1 O2 C6 -9.1(3) . . . . ?
O1 Dy1 O2 C6 30.9(2) . . . . ?
N1 Dy1 O2 C6 -131.7(3) . . . . ?
N2 Dy1 O2 C6 -150.5(2) . . . . ?
S2 Dy1 O2 C6 99.6(3) . . . . ?
S1 Dy1 O2 C6 148.4(3) . . . . ?
O2 Dy1 O3 C35 -11.1(3) . . . . ?
O4 Dy1 O3 C35 37.5(2) . . . . ?
O1 Dy1 O3 C35 -49.9(2) . . . . ?
N1 Dy1 O3 C35 95.8(3) . . . . ?
N2 Dy1 O3 C35 142.6(3) . . . . ?
S2 Dy1 O3 C35 -133.4(2) . . . . ?
S1 Dy1 O3 C35 -159.0(2) . . . . ?
O2 Dy1 O4 C33 114.6(3) . . . . ?
O3 Dy1 O4 C33 -37.2(3) . . . . ?
O1 Dy1 O4 C33 41.6(3) . . . . ?
N1 Dy1 O4 C33 -168.2(3) . . . . ?
N2 Dy1 O4 C33 -109.7(3) . . . . ?
S2 Dy1 O4 C33 -19.1(3) . . . . ?
S1 Dy1 O4 C33 165.0(2) . . . . ?
O2 Dy1 N1 C21 19.6(2) . . . . ?
O4 Dy1 N1 C21 -64.2(2) . . . . ?
O3 Dy1 N1 C21 -122.5(2) . . . . ?
O1 Dy1 N1 C21 -8.8(3) . . . . ?
N2 Dy1 N1 C21 -174.8(2) . . . . ?
S2 Dy1 N1 C21 135.5(2) . . . . ?
S1 Dy1 N1 C21 101.7(2) . . . . ?
O2 Dy1 N1 C25 -150.7(2) . . . . ?
O4 Dy1 N1 C25 125.5(2) . . . . ?
O3 Dy1 N1 C25 67.2(2) . . . . ?
O1 Dy1 N1 C25 -179.08(17) . . . . ?
N2 Dy1 N1 C25 14.97(19) . . . . ?
S2 Dy1 N1 C25 -34.8(2) . . . . ?
S1 Dy1 N1 C25 -68.62(19) . . . . ?
O2 Dy1 N2 C32 -163.6(2) . . . . ?
O4 Dy1 N2 C32 110.1(2) . . . . ?
O3 Dy1 N2 C32 39.9(2) . . . . ?
O1 Dy1 N2 C32 13.7(3) . . . . ?
N1 Dy1 N2 C32 176.0(2) . . . . ?
S2 Dy1 N2 C32 -39.7(2) . . . . ?
S1 Dy1 N2 C32 -102.4(2) . . . . ?
O2 Dy1 N2 C26 7.0(2) . . . . ?
O4 Dy1 N2 C26 -79.3(2) . . . . ?
O3 Dy1 N2 C26 -149.5(2) . . . . ?
O1 Dy1 N2 C26 -175.65(17) . . . . ?
N1 Dy1 N2 C26 -13.30(18) . . . . ?
S2 Dy1 N2 C26 130.95(19) . . . . ?
S1 Dy1 N2 C26 68.24(19) . . . . ?
C2 N3 C1 S2 179.5(2) . . . . ?
C4 N3 C1 S2 0.5(4) . . . . ?
C2 N3 C1 S1 1.0(4) . . . . ?
C4 N3 C1 S1 -178.1(3) . . . . ?
Dy1 S2 C1 N3 -179.6(2) . . . . ?
Dy1 S2 C1 S1 -1.06(17) . . . . ?
Dy1 S1 C1 N3 179.6(2) . . . . ?
Dy1 S1 C1 S2 1.06(17) . . . . ?
C1 N3 C2 C3 -90.9(4) . . . . ?
C4 N3 C2 C3 88.2(4) . . . . ?
C1 N3 C4 C5 -90.7(4) . . . . ?
C2 N3 C4 C5 90.2(4) . . . . ?
Dy1 O2 C6 C7 -27.3(4) . . . . ?
Dy1 O2 C6 C15 153.30(19) . . . . ?
O2 C6 C7 C8 -0.2(5) . . . . ?
C15 C6 C7 C8 179.2(3) . . . . ?
Dy1 O1 C8 C7 12.8(4) . . . . ?
Dy1 O1 C8 C9 -167.30(18) . . . . ?
C6 C7 C8 O1 6.9(5) . . . . ?
C6 C7 C8 C9 -172.9(3) . . . . ?
O1 C8 C9 C10 21.0(4) . . . . ?
C7 C8 C9 C10 -159.1(3) . . . . ?
O1 C8 C9 C14 -159.1(3) . . . . ?
C7 C8 C9 C14 20.8(4) . . . . ?
C14 C9 C10 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C8 C9 C14 C13 -180.0(3) . . . . ?
C12 C13 C14 C9 0.3(5) . . . . ?
O2 C6 C15 C16 13.6(4) . . . . ?
C7 C6 C15 C16 -165.8(3) . . . . ?
O2 C6 C15 C20 -164.0(3) . . . . ?
C7 C6 C15 C20 16.6(5) . . . . ?
C20 C15 C16 C17 2.0(5) . . . . ?
C6 C15 C16 C17 -175.8(3) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C16 C17 C18 C19 -2.5(6) . . . . ?
C17 C18 C19 C20 3.7(6) . . . . ?
C18 C19 C20 C15 -2.0(6) . . . . ?
C16 C15 C20 C19 -0.8(5) . . . . ?
C6 C15 C20 C19 176.9(3) . . . . ?
C25 N1 C21 C22 4.5(4) . . . . ?
Dy1 N1 C21 C22 -165.9(2) . . . . ?
N1 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 -3.5(5) . . . . ?
C22 C23 C24 C25 2.9(4) . . . . ?
C22 C23 C24 C27 -174.7(3) . . . . ?
C21 N1 C25 C24 -5.0(4) . . . . ?
Dy1 N1 C25 C24 165.7(2) . . . . ?
C21 N1 C25 C26 173.4(2) . . . . ?
Dy1 N1 C25 C26 -15.8(3) . . . . ?
C23 C24 C25 N1 1.4(4) . . . . ?
C27 C24 C25 N1 179.1(3) . . . . ?
C23 C24 C25 C26 -177.0(3) . . . . ?
C27 C24 C25 C26 0.7(4) . . . . ?
C32 N2 C26 C29 1.3(4) . . . . ?
Dy1 N2 C26 C29 -169.9(2) . . . . ?
C32 N2 C26 C25 -177.5(2) . . . . ?
Dy1 N2 C26 C25 11.3(3) . . . . ?
N1 C25 C26 N2 2.9(4) . . . . ?
C24 C25 C26 N2 -178.6(2) . . . . ?
N1 C25 C26 C29 -176.0(3) . . . . ?
C24 C25 C26 C29 2.5(4) . . . . ?
C23 C24 C27 C28 174.6(3) . . . . ?
C25 C24 C27 C28 -3.0(5) . . . . ?
C24 C27 C28 C29 2.0(5) . . . . ?
N2 C26 C29 C30 -1.0(4) . . . . ?
C25 C26 C29 C30 177.8(3) . . . . ?
N2 C26 C29 C28 177.7(3) . . . . ?
C25 C26 C29 C28 -3.5(4) . . . . ?
C27 C28 C29 C30 179.9(3) . . . . ?
C27 C28 C29 C26 1.3(5) . . . . ?
C26 C29 C30 C31 0.0(4) . . . . ?
C28 C29 C30 C31 -178.6(3) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C26 N2 C32 C31 -0.6(4) . . . . ?
Dy1 N2 C32 C31 170.2(2) . . . . ?
C30 C31 C32 N2 -0.4(5) . . . . ?
Dy1 O4 C33 C34 27.3(5) . . . . ?
Dy1 O4 C33 C43 -151.0(2) . . . . ?
O4 C33 C34 C35 3.6(5) . . . . ?
C43 C33 C34 C35 -178.2(3) . . . . ?
Dy1 O3 C35 C34 -28.1(4) . . . . ?
Dy1 O3 C35 C36 149.6(2) . . . . ?
C33 C34 C35 O3 -3.1(5) . . . . ?
C33 C34 C35 C36 179.4(3) . . . . ?
O3 C35 C36 C37 -18.0(5) . . . . ?
C34 C35 C36 C37 159.7(3) . . . . ?
O3 C35 C36 C41 162.8(3) . . . . ?
C34 C35 C36 C41 -19.4(5) . . . . ?
C41 C36 C37 C38 0.3(5) . . . . ?
C35 C36 C37 C38 -178.8(3) . . . . ?
C36 C37 C38 C39 -1.5(6) . . . . ?
C37 C38 C39 C40 1.6(6) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C36 -0.7(7) . . . . ?
C37 C36 C41 C40 0.8(6) . . . . ?
C35 C36 C41 C40 179.9(4) . . . . ?
C47 C42 C43 C44 0.1(5) . . . . ?
C47 C42 C43 C33 -178.3(3) . . . . ?
O4 C33 C43 C44 10.1(4) . . . . ?
C34 C33 C43 C44 -168.3(3) . . . . ?
O4 C33 C43 C42 -171.5(3) . . . . ?
C34 C33 C43 C42 10.2(5) . . . . ?
C42 C43 C44 C45 1.4(5) . . . . ?
C33 C43 C44 C45 179.9(3) . . . . ?
C43 C44 C45 C46 -1.7(6) . . . . ?
C44 C45 C46 C47 0.6(6) . . . . ?
C45 C46 C47 C42 0.9(6) . . . . ?
C43 C42 C47 C46 -1.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.071
