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

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

data_DyPcOPor
_database_code_depnum_ccdc_archive 'CCDC 1058212'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H76 Dy N11 O'
_chemical_formula_weight         1514.14

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'
N N 0.0311 0.0180 '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'
Dy Dy -9.8046 9.8477 '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 1 21/c 1'

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

_cell_length_a                   17.5705(12)
_cell_length_b                   22.6256(12)
_cell_length_c                   24.6091(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.073(6)
_cell_angle_gamma                90.00
_cell_volume                     9632.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5155
_cell_measurement_theta_min      3.2131
_cell_measurement_theta_max      64.1257

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3116
_exptl_absorpt_coefficient_mu    4.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29858
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         62.99
_reflns_number_total             15393
_reflns_number_gt                9264
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          SQUEEZE

_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)+(0.1746P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15393
_refine_ls_number_parameters     926
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.2788
_refine_ls_wR_factor_gt          0.2531
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.27535(3) 0.20375(2) 0.883472(19) 0.04430(19) Uani 1 1 d . . .
N1 N 0.1956(4) 0.1740(3) 0.7919(3) 0.0427(15) Uani 1 1 d . . .
N2 N 0.2458(4) 0.0961(3) 0.8849(2) 0.0423(15) Uani 1 1 d . . .
O1 O 0.1548(4) 0.2643(3) 0.8665(3) 0.0631(17) Uani 1 1 d . . .
N4 N 0.3175(4) 0.2895(3) 0.9402(3) 0.0480(16) Uani 1 1 d . . .
N5 N 0.3822(4) 0.1749(3) 0.9539(3) 0.0475(16) Uani 1 1 d . . .
N6 N 0.3769(4) 0.1655(3) 0.8406(3) 0.0484(16) Uani 1 1 d . . .
N7 N 0.3160(4) 0.2804(3) 0.8261(3) 0.0441(15) Uani 1 1 d . . .
N8 N 0.3555(4) 0.2186(3) 0.7539(3) 0.0489(16) Uani 1 1 d . . .
N9 N 0.4428(4) 0.0975(3) 0.9087(3) 0.0518(17) Uani 1 1 d . . .
N11 N 0.3618(4) 0.2419(3) 1.0296(3) 0.0491(16) Uani 1 1 d . . .
N12 N 0.2909(4) 0.3687(3) 0.8757(3) 0.0556(19) Uani 1 1 d . . .
N3 N 0.1993(4) 0.1842(3) 0.9590(2) 0.0382(14) Uani 1 1 d . . .
C1 C 0.3018(5) 0.3384(4) 0.8297(4) 0.050(2) Uani 1 1 d . . .
C2 C 0.3051(5) 0.3677(4) 0.7780(4) 0.053(2) Uani 1 1 d . . .
C3 C 0.2982(6) 0.4266(4) 0.7604(4) 0.061(3) Uani 1 1 d . . .
H3 H 0.2875 0.4571 0.7846 0.073 Uiso 1 1 calc R . .
C4 C 0.3071(6) 0.4390(5) 0.7085(5) 0.072(3) Uani 1 1 d . . .
H4 H 0.3030 0.4789 0.6963 0.086 Uiso 1 1 calc R . .
C5 C 0.3225(6) 0.3944(4) 0.6712(4) 0.061(2) Uani 1 1 d . . .
H5 H 0.3275 0.4048 0.6346 0.074 Uiso 1 1 calc R . .
C6 C 0.3302(6) 0.3352(4) 0.6881(4) 0.062(2) Uani 1 1 d . . .
H6 H 0.3405 0.3046 0.6640 0.074 Uiso 1 1 calc R . .
C7 C 0.3219(5) 0.3241(4) 0.7420(4) 0.053(2) Uani 1 1 d . . .
C8 C 0.3303(5) 0.2687(4) 0.7728(4) 0.0478(19) Uani 1 1 d . . .
C9 C 0.3794(5) 0.1727(4) 0.7839(3) 0.0458(19) Uani 1 1 d . . .
C10 C 0.4230(5) 0.1246(4) 0.7647(3) 0.0474(19) Uani 1 1 d . . .
C11 C 0.4410(6) 0.1121(4) 0.7141(4) 0.057(2) Uani 1 1 d . . .
H11 H 0.4260 0.1379 0.6836 0.069 Uiso 1 1 calc R . .
C12 C 0.4818(6) 0.0605(5) 0.7084(4) 0.061(2) Uani 1 1 d . . .
H12 H 0.4933 0.0501 0.6733 0.074 Uiso 1 1 calc R . .
C13 C 0.5064(6) 0.0237(5) 0.7542(4) 0.063(2) Uani 1 1 d . . .
H13 H 0.5354 -0.0108 0.7495 0.076 Uiso 1 1 calc R . .
C14 C 0.4895(6) 0.0360(4) 0.8054(4) 0.059(2) Uani 1 1 d . . .
H14 H 0.5064 0.0112 0.8362 0.071 Uiso 1 1 calc R . .
C15 C 0.4456(5) 0.0878(4) 0.8100(4) 0.050(2) Uani 1 1 d . . .
C16 C 0.4200(5) 0.1152(3) 0.8568(3) 0.0456(18) Uani 1 1 d . . .
C17 C 0.4301(5) 0.1266(3) 0.9526(3) 0.0429(18) Uani 1 1 d . . .
C18 C 0.4684(5) 0.1122(4) 1.0083(3) 0.049(2) Uani 1 1 d . . .
C19 C 0.5214(5) 0.0696(4) 1.0286(4) 0.053(2) Uani 1 1 d . . .
H19 H 0.5412 0.0432 1.0045 0.063 Uiso 1 1 calc R . .
C20 C 0.4434(5) 0.1535(3) 1.0437(3) 0.0453(18) Uani 1 1 d . . .
C21 C 0.3306(5) 0.2865(4) 0.9965(4) 0.050(2) Uani 1 1 d . . .
C22 C 0.3164(5) 0.3437(4) 1.0193(4) 0.054(2) Uani 1 1 d . . .
C23 C 0.3011(5) 0.3809(4) 0.9747(4) 0.052(2) Uani 1 1 d . . .
C24 C 0.3006(5) 0.3463(3) 0.9250(4) 0.049(2) Uani 1 1 d . . .
C25 C 0.2882(6) 0.4420(4) 0.9831(5) 0.063(3) Uani 1 1 d . . .
H25 H 0.2777 0.4685 0.9528 0.076 Uiso 1 1 calc R . .
C26 C 0.2914(6) 0.4616(4) 1.0362(4) 0.065(3) Uani 1 1 d . . .
H26 H 0.2817 0.5022 1.0424 0.078 Uiso 1 1 calc R . .
C27 C 0.2063(5) 0.1242(4) 0.7632(3) 0.0468(19) Uani 1 1 d . . .
C28 C 0.1816(5) 0.1333(4) 0.7053(4) 0.051(2) Uani 1 1 d . . .
H28 H 0.1841 0.1054 0.6768 0.061 Uiso 1 1 calc R . .
C29 C 0.1543(6) 0.1885(4) 0.6989(4) 0.055(2) Uani 1 1 d . . .
H29 H 0.1347 0.2075 0.6649 0.066 Uiso 1 1 calc R . .
C30 C 0.1601(5) 0.2135(4) 0.7522(4) 0.051(2) Uani 1 1 d . . .
C31 C 0.1285(5) 0.2688(4) 0.7640(3) 0.0469(19) Uani 1 1 d . . .
C32 C 0.1253(5) 0.2915(4) 0.8171(4) 0.0493(19) Uani 1 1 d . . .
C33 C 0.0805(6) 0.3425(4) 0.8261(4) 0.058(2) Uani 1 1 d . . .
H33 H 0.0555 0.3690 0.7987 0.069 Uiso 1 1 calc R . .
C34 C 0.0807(6) 0.3458(4) 0.8823(5) 0.064(3) Uani 1 1 d . . .
H34 H 0.0564 0.3750 0.9012 0.077 Uiso 1 1 calc R . .
C35 C 0.1258(5) 0.2952(3) 0.9064(4) 0.050(2) Uani 1 1 d . . .
C36 C 0.1290(5) 0.2787(4) 0.9608(4) 0.050(2) Uani 1 1 d . . .
C37 C 0.1638(6) 0.2277(4) 0.9862(4) 0.056(2) Uani 1 1 d . . .
C38 C 0.2174(5) 0.1387(3) 0.9971(3) 0.0429(18) Uani 1 1 d . . .
C39 C 0.2451(5) 0.0821(3) 0.9853(3) 0.0457(19) Uani 1 1 d . . .
C40 C 0.2582(5) 0.0640(4) 0.9337(4) 0.053(2) Uani 1 1 d . . .
C41 C 0.2718(6) 0.0018(4) 0.9203(4) 0.054(2) Uani 1 1 d . . .
H41 H 0.2824 -0.0301 0.9456 0.064 Uiso 1 1 calc R . .
C42 C 0.2663(6) -0.0009(4) 0.8654(4) 0.056(2) Uani 1 1 d . . .
H42 H 0.2738 -0.0354 0.8450 0.067 Uiso 1 1 calc R . .
C43 C 0.2474(5) 0.0561(3) 0.8423(3) 0.0455(19) Uani 1 1 d . . .
C44 C 0.2317(5) 0.0686(3) 0.7868(3) 0.0483(19) Uani 1 1 d . . .
C45 C 0.5452(6) 0.0663(4) 1.0855(4) 0.058(2) Uani 1 1 d . . .
H45 H 0.5795 0.0357 1.1007 0.069 Uiso 1 1 calc R . .
C46 C 0.5192(6) 0.1076(5) 1.1209(4) 0.066(3) Uani 1 1 d . . .
H46 H 0.5363 0.1046 1.1597 0.079 Uiso 1 1 calc R . .
C47 C 0.4694(5) 0.1521(4) 1.1003(4) 0.057(2) Uani 1 1 d . . .
H47 H 0.4532 0.1809 1.1239 0.069 Uiso 1 1 calc R . .
C48 C 0.3901(5) 0.1930(3) 1.0084(3) 0.0418(18) Uani 1 1 d . . .
C49 C 0.3199(6) 0.3630(4) 1.0732(4) 0.058(2) Uani 1 1 d . . .
H49 H 0.3296 0.3365 1.1035 0.070 Uiso 1 1 calc R . .
C50 C 0.3081(7) 0.4242(5) 1.0809(5) 0.078(3) Uani 1 1 d . . .
H50 H 0.3119 0.4395 1.1172 0.094 Uiso 1 1 calc R . .
C51 C 0.0882(6) 0.3174(4) 0.9963(3) 0.053(2) Uani 1 1 d . . .
C52 C 0.0196(6) 0.2971(4) 1.0117(5) 0.068(3) Uani 1 1 d . . .
H52 H 0.0012 0.2586 1.0009 0.082 Uiso 1 1 calc R . .
C53 C 0.1132(6) 0.3718(4) 1.0152(5) 0.069(3) Uani 1 1 d . . .
H53 H 0.1609 0.3858 1.0068 0.083 Uiso 1 1 calc R . .
C54 C 0.0733(7) 0.4076(5) 1.0456(5) 0.072(3) Uani 1 1 d . . .
H54 H 0.0932 0.4454 1.0573 0.086 Uiso 1 1 calc R . .
C55 C -0.0221(7) 0.3321(5) 1.0424(5) 0.073(3) Uani 1 1 d . . .
H55 H -0.0687 0.3174 1.0519 0.087 Uiso 1 1 calc R . .
C56 C 0.2547(5) 0.0364(3) 1.0295(3) 0.0465(19) Uani 1 1 d . . .
C57 C 0.1881(6) 0.0144(4) 1.0471(4) 0.055(2) Uani 1 1 d . . .
H57 H 0.1392 0.0322 1.0343 0.066 Uiso 1 1 calc R . .
C58 C 0.3239(5) 0.0107(3) 1.0510(4) 0.050(2) Uani 1 1 d . . .
H58 H 0.3698 0.0266 1.0415 0.061 Uiso 1 1 calc R . .
C59 C 0.3295(6) -0.0380(4) 1.0864(4) 0.058(2) Uani 1 1 d . . .
H59 H 0.3787 -0.0551 1.0994 0.070 Uiso 1 1 calc R . .
C60 C 0.1940(6) -0.0335(4) 1.0834(4) 0.060(2) Uani 1 1 d . . .
H60 H 0.1486 -0.0473 1.0953 0.072 Uiso 1 1 calc R . .
C61 C 0.2277(3) 0.0160(2) 0.7482(2) 0.053(2) Uani 1 1 d G . .
C62 C 0.1584(3) -0.0150(3) 0.7369(3) 0.073(3) Uani 1 1 d G . .
H62 H 0.1158 -0.0032 0.7534 0.088 Uiso 1 1 calc R . .
C63 C 0.1513(3) -0.0632(3) 0.7013(3) 0.075(3) Uani 1 1 d G . .
H63 H 0.1039 -0.0844 0.6936 0.090 Uiso 1 1 calc R . .
C64 C 0.2135(4) -0.0805(2) 0.6771(2) 0.061(2) Uani 1 1 d G . .
C65 C 0.2829(3) -0.0495(3) 0.6884(2) 0.057(2) Uani 1 1 d G . .
H65 H 0.3254 -0.0613 0.6719 0.069 Uiso 1 1 calc R . .
C66 C 0.2899(3) -0.0013(2) 0.7239(3) 0.061(2) Uani 1 1 d G . .
H66 H 0.3373 0.0198 0.7317 0.073 Uiso 1 1 calc R . .
C67 C 0.0833(5) 0.3010(3) 0.7151(4) 0.049(2) Uani 1 1 d . . .
C68 C 0.1122(6) 0.3512(4) 0.6932(4) 0.059(2) Uani 1 1 d . . .
H68 H 0.1622 0.3655 0.7085 0.071 Uiso 1 1 calc R . .
C69 C 0.0690(5) 0.3798(4) 0.6500(4) 0.057(2) Uani 1 1 d . . .
H69 H 0.0901 0.4138 0.6354 0.068 Uiso 1 1 calc R . .
C70 C -0.0048(6) 0.3615(4) 0.6261(4) 0.060(2) Uani 1 1 d . . .
C71 C -0.0327(7) 0.3108(5) 0.6483(5) 0.083(4) Uani 1 1 d . . .
H71 H -0.0822 0.2958 0.6329 0.100 Uiso 1 1 calc R . .
C72 C 0.0121(7) 0.2823(5) 0.6929(5) 0.082(4) Uani 1 1 d . . .
H72 H -0.0085 0.2485 0.7082 0.099 Uiso 1 1 calc R . .
C73 C 0.1630(5) 0.2091(4) 1.0419(4) 0.050(2) Uani 1 1 d . . .
H73 H 0.1425 0.2308 1.0690 0.060 Uiso 1 1 calc R . .
C74 C 0.1965(5) 0.1551(4) 1.0488(3) 0.0483(19) Uani 1 1 d . . .
H74 H 0.2047 0.1324 1.0817 0.058 Uiso 1 1 calc R . .
C75 C 0.2642(6) -0.0618(4) 1.1029(3) 0.052(2) Uani 1 1 d . . .
C76 C 0.0035(6) 0.3881(5) 1.0594(4) 0.066(3) Uani 1 1 d . . .
C1A C 0.2634(6) -0.1166(4) 1.1384(4) 0.078(3) Uani 1 1 d DU . .
C2A C 0.2139(9) -0.1644(6) 1.1049(6) 0.118(5) Uani 1 1 d D . .
H2A1 H 0.2301 -0.1661 1.0696 0.141 Uiso 1 1 d R . .
H2A2 H 0.1594 -0.1558 1.1000 0.141 Uiso 1 1 d R . .
H2A3 H 0.2237 -0.2017 1.1231 0.141 Uiso 1 1 d R . .
C3A C 0.3433(7) -0.1399(7) 1.1596(8) 0.151(8) Uani 1 1 d D . .
H3A1 H 0.3425 -0.1772 1.1780 0.181 Uiso 1 1 d R . .
H3A2 H 0.3695 -0.1112 1.1847 0.181 Uiso 1 1 d R . .
H3A3 H 0.3700 -0.1442 1.1289 0.181 Uiso 1 1 d R . .
C4A C 0.2227(12) -0.1056(8) 1.1874(6) 0.164(9) Uani 1 1 d DU . .
H4A1 H 0.2071 -0.1421 1.2021 0.197 Uiso 1 1 d R . .
H4A2 H 0.1778 -0.0816 1.1756 0.197 Uiso 1 1 d R . .
H4A3 H 0.2576 -0.0851 1.2152 0.197 Uiso 1 1 d R . .
C5A C -0.0447(6) 0.4274(5) 1.0933(4) 0.082(3) Uani 1 1 d D . .
C6A C -0.0462(10) 0.3941(7) 1.1468(5) 0.129(6) Uani 1 1 d DU . .
H6A1 H -0.0824 0.4138 1.1659 0.155 Uiso 1 1 d R . .
H6A2 H 0.0034 0.3919 1.1702 0.155 Uiso 1 1 d R . .
H6A3 H -0.0645 0.3550 1.1370 0.155 Uiso 1 1 d R . .
C7A C -0.1261(8) 0.4355(8) 1.0623(6) 0.153(9) Uani 1 1 d D . .
H7A1 H -0.1409 0.4044 1.0362 0.184 Uiso 1 1 d R . .
H7A2 H -0.1234 0.4721 1.0430 0.184 Uiso 1 1 d R . .
H7A3 H -0.1639 0.4388 1.0862 0.184 Uiso 1 1 d R . .
C8A C -0.0048(10) 0.4861(6) 1.1099(8) 0.146(7) Uani 1 1 d DU . .
H8A1 H -0.0230 0.5019 1.1416 0.175 Uiso 1 1 d R . .
H8A2 H -0.0146 0.5140 1.0803 0.175 Uiso 1 1 d R . .
H8A3 H 0.0499 0.4787 1.1188 0.175 Uiso 1 1 d R . .
C9A C -0.0533(7) 0.3963(5) 0.5793(5) 0.103(3) Uani 1 1 d D . .
C10A C -0.1228(7) 0.3617(6) 0.5516(6) 0.103(3) Uani 1 1 d DU . .
H10A H -0.1556 0.3520 0.5787 0.154 Uiso 1 1 calc R . .
H10B H -0.1056 0.3251 0.5361 0.154 Uiso 1 1 calc R . .
H10C H -0.1523 0.3854 0.5218 0.154 Uiso 1 1 calc R . .
C11A C -0.0071(10) 0.4164(9) 0.5362(7) 0.148(7) Uani 1 1 d DU . .
H11A H -0.0404 0.4396 0.5078 0.223 Uiso 1 1 calc R . .
H11B H 0.0126 0.3818 0.5191 0.223 Uiso 1 1 calc R . .
H11C H 0.0363 0.4409 0.5537 0.223 Uiso 1 1 calc R . .
C12A C -0.0812(13) 0.4516(8) 0.6051(9) 0.193(10) Uani 1 1 d DU . .
H12A H -0.0467 0.4847 0.6008 0.290 Uiso 1 1 calc R . .
H12B H -0.0809 0.4447 0.6444 0.290 Uiso 1 1 calc R . .
H12C H -0.1338 0.4611 0.5866 0.290 Uiso 1 1 calc R . .
C13A C 0.2007(7) -0.1322(6) 0.6335(6) 0.112(3) Uani 1 1 d D . .
C14A C 0.1506(11) -0.1031(8) 0.5828(7) 0.160(8) Uani 1 1 d DU . .
H14A H 0.1449 -0.0608 0.5899 0.241 Uiso 1 1 calc R . .
H14B H 0.0995 -0.1218 0.5758 0.241 Uiso 1 1 calc R . .
H14C H 0.1755 -0.1081 0.5504 0.241 Uiso 1 1 calc R . .
C15A C 0.2751(7) -0.1512(7) 0.6176(7) 0.112(3) Uani 1 1 d DU . .
H15A H 0.3068 -0.1753 0.6444 0.135 Uiso 1 1 d R . .
H15B H 0.3025 -0.1156 0.6119 0.135 Uiso 1 1 d R . .
H15C H 0.2633 -0.1724 0.5835 0.135 Uiso 1 1 d R . .
C16A C 0.1528(10) -0.1819(7) 0.6503(8) 0.146(7) Uani 1 1 d DU . .
H16A H 0.1592 -0.2159 0.6283 0.176 Uiso 1 1 d R . .
H16B H 0.0986 -0.1739 0.6486 0.176 Uiso 1 1 d R . .
H16C H 0.1762 -0.1892 0.6877 0.176 Uiso 1 1 d 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 N6 2.388(7) . ?
Dy1 N5 2.411(7) . ?
Dy1 N7 2.422(7) . ?
Dy1 N4 2.428(7) . ?
Dy1 N2 2.493(6) . ?
Dy1 O1 2.495(6) . ?
Dy1 N3 2.510(6) . ?
Dy1 N1 2.528(7) . ?
N1 C27 1.360(11) . ?
N1 C30 1.387(11) . ?
N2 C40 1.386(11) . ?
N2 C43 1.389(10) . ?
O1 C35 1.373(11) . ?
O1 C32 1.383(11) . ?
N4 C24 1.356(11) . ?
N4 C21 1.367(11) . ?
N5 C17 1.384(10) . ?
N5 C48 1.387(11) . ?
N6 C16 1.388(11) . ?
N6 C9 1.412(11) . ?
N7 C1 1.342(11) . ?
N7 C8 1.401(11) . ?
N8 C9 1.302(11) . ?
N8 C8 1.329(11) . ?
N9 C17 1.317(11) . ?
N9 C16 1.331(11) . ?
N11 C21 1.351(11) . ?
N11 C48 1.353(11) . ?
N12 C24 1.298(12) . ?
N12 C1 1.365(12) . ?
N3 C38 1.392(10) . ?
N3 C37 1.396(11) . ?
C1 C2 1.447(13) . ?
C2 C7 1.391(14) . ?
C2 C3 1.399(12) . ?
C3 C4 1.343(15) . ?
C4 C5 1.421(16) . ?
C5 C6 1.401(14) . ?
C6 C7 1.384(13) . ?
C7 C8 1.458(12) . ?
C9 C10 1.457(12) . ?
C10 C11 1.369(12) . ?
C10 C15 1.391(12) . ?
C11 C12 1.389(14) . ?
C12 C13 1.407(14) . ?
C13 C14 1.374(13) . ?
C14 C15 1.417(13) . ?
C15 C16 1.447(12) . ?
C17 C18 1.454(12) . ?
C18 C19 1.372(12) . ?
C18 C20 1.401(12) . ?
C19 C45 1.393(13) . ?
C20 C47 1.387(12) . ?
C20 C48 1.464(11) . ?
C21 C22 1.448(12) . ?
C22 C23 1.372(13) . ?
C22 C49 1.388(13) . ?
C23 C25 1.421(12) . ?
C23 C24 1.452(13) . ?
C25 C26 1.373(15) . ?
C26 C50 1.378(16) . ?
C27 C44 1.425(12) . ?
C27 C28 1.428(12) . ?
C28 C29 1.339(13) . ?
C29 C30 1.415(13) . ?
C30 C31 1.420(12) . ?
C31 C32 1.414(13) . ?
C31 C67 1.507(11) . ?
C32 C33 1.435(13) . ?
C33 C34 1.383(15) . ?
C34 C35 1.459(12) . ?
C35 C36 1.381(13) . ?
C36 C37 1.402(13) . ?
C36 C51 1.504(13) . ?
C37 C73 1.436(13) . ?
C38 C39 1.418(11) . ?
C38 C74 1.432(12) . ?
C39 C40 1.390(13) . ?
C39 C56 1.490(12) . ?
C40 C41 1.476(12) . ?
C41 C42 1.339(14) . ?
C42 C43 1.425(12) . ?
C43 C44 1.373(12) . ?
C44 C61 1.518(9) . ?
C45 C46 1.407(14) . ?
C46 C47 1.373(14) . ?
C49 C50 1.416(14) . ?
C51 C53 1.361(14) . ?
C51 C52 1.403(14) . ?
C52 C55 1.388(15) . ?
C53 C54 1.375(14) . ?
C54 C76 1.400(16) . ?
C55 C76 1.385(16) . ?
C56 C58 1.368(13) . ?
C56 C57 1.407(13) . ?
C57 C60 1.396(13) . ?
C58 C59 1.396(13) . ?
C59 C75 1.392(14) . ?
C60 C75 1.398(14) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C64 C13A 1.578(13) . ?
C65 C66 1.3900 . ?
C67 C72 1.343(14) . ?
C67 C68 1.392(13) . ?
C68 C69 1.358(13) . ?
C69 C70 1.388(14) . ?
C70 C71 1.395(14) . ?
C70 C9A 1.527(15) . ?
C71 C72 1.393(15) . ?
C73 C74 1.354(12) . ?
C75 C1A 1.518(13) . ?
C76 C5A 1.566(14) . ?
C1A C3A 1.505(9) . ?
C1A C4A 1.526(9) . ?
C1A C2A 1.534(9) . ?
C5A C7A 1.510(9) . ?
C5A C6A 1.522(9) . ?
C5A C8A 1.525(9) . ?
C9A C10A 1.508(9) . ?
C9A C11A 1.514(9) . ?
C9A C12A 1.523(9) . ?
C13A C15A 1.491(9) . ?
C13A C16A 1.504(9) . ?
C13A C14A 1.543(9) . ?

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
N6 Dy1 N5 70.8(2) . . ?
N6 Dy1 N7 71.5(2) . . ?
N5 Dy1 N7 109.9(2) . . ?
N6 Dy1 N4 111.5(2) . . ?
N5 Dy1 N4 71.5(2) . . ?
N7 Dy1 N4 70.8(2) . . ?
N6 Dy1 N2 80.0(2) . . ?
N5 Dy1 N2 82.1(2) . . ?
N7 Dy1 N2 142.3(2) . . ?
N4 Dy1 N2 144.7(2) . . ?
N6 Dy1 O1 143.4(2) . . ?
N5 Dy1 O1 143.1(2) . . ?
N7 Dy1 O1 80.7(2) . . ?
N4 Dy1 O1 79.8(2) . . ?
N2 Dy1 O1 111.4(2) . . ?
N6 Dy1 N3 143.0(2) . . ?
N5 Dy1 N3 82.5(2) . . ?
N7 Dy1 N3 143.8(2) . . ?
N4 Dy1 N3 82.2(2) . . ?
N2 Dy1 N3 71.2(2) . . ?
O1 Dy1 N3 71.0(2) . . ?
N6 Dy1 N1 81.4(2) . . ?
N5 Dy1 N1 144.0(2) . . ?
N7 Dy1 N1 81.0(2) . . ?
N4 Dy1 N1 142.2(2) . . ?
N2 Dy1 N1 70.6(2) . . ?
O1 Dy1 N1 71.0(2) . . ?
N3 Dy1 N1 109.2(2) . . ?
C27 N1 C30 104.7(7) . . ?
C27 N1 Dy1 125.3(5) . . ?
C30 N1 Dy1 124.5(5) . . ?
C40 N2 C43 107.1(6) . . ?
C40 N2 Dy1 121.4(5) . . ?
C43 N2 Dy1 126.4(5) . . ?
C35 O1 C32 105.8(6) . . ?
C35 O1 Dy1 124.8(5) . . ?
C32 O1 Dy1 124.6(5) . . ?
C24 N4 C21 108.5(7) . . ?
C24 N4 Dy1 124.6(6) . . ?
C21 N4 Dy1 121.6(5) . . ?
C17 N5 C48 107.3(6) . . ?
C17 N5 Dy1 126.7(5) . . ?
C48 N5 Dy1 123.3(5) . . ?
C16 N6 C9 105.6(7) . . ?
C16 N6 Dy1 125.7(5) . . ?
C9 N6 Dy1 123.3(5) . . ?
C1 N7 C8 108.2(7) . . ?
C1 N7 Dy1 125.7(6) . . ?
C8 N7 Dy1 122.0(5) . . ?
C9 N8 C8 125.2(8) . . ?
C17 N9 C16 124.8(7) . . ?
C21 N11 C48 121.1(7) . . ?
C24 N12 C1 124.3(8) . . ?
C38 N3 C37 105.4(6) . . ?
C38 N3 Dy1 122.7(5) . . ?
C37 N3 Dy1 124.8(5) . . ?
N7 C1 N12 127.0(8) . . ?
N7 C1 C2 110.7(8) . . ?
N12 C1 C2 122.2(8) . . ?
C7 C2 C3 119.8(9) . . ?
C7 C2 C1 106.2(7) . . ?
C3 C2 C1 134.0(9) . . ?
C4 C3 C2 118.3(10) . . ?
C3 C4 C5 122.1(9) . . ?
C6 C5 C4 120.5(9) . . ?
C7 C6 C5 116.0(10) . . ?
C6 C7 C2 123.3(9) . . ?
C6 C7 C8 129.6(9) . . ?
C2 C7 C8 107.1(8) . . ?
N8 C8 N7 127.8(7) . . ?
N8 C8 C7 124.1(8) . . ?
N7 C8 C7 107.8(7) . . ?
N8 C9 N6 126.1(7) . . ?
N8 C9 C10 123.3(7) . . ?
N6 C9 C10 110.1(7) . . ?
C11 C10 C15 121.8(8) . . ?
C11 C10 C9 131.9(8) . . ?
C15 C10 C9 106.2(7) . . ?
C10 C11 C12 118.0(9) . . ?
C11 C12 C13 120.6(8) . . ?
C14 C13 C12 121.9(9) . . ?
C13 C14 C15 116.7(9) . . ?
C10 C15 C14 120.9(8) . . ?
C10 C15 C16 107.2(7) . . ?
C14 C15 C16 131.8(8) . . ?
N9 C16 N6 125.4(7) . . ?
N9 C16 C15 123.5(7) . . ?
N6 C16 C15 110.7(7) . . ?
N9 C17 N5 127.2(7) . . ?
N9 C17 C18 123.0(7) . . ?
N5 C17 C18 109.8(7) . . ?
C19 C18 C20 120.6(8) . . ?
C19 C18 C17 132.3(8) . . ?
C20 C18 C17 107.1(7) . . ?
C18 C19 C45 118.0(8) . . ?
C47 C20 C18 121.6(8) . . ?
C47 C20 C48 132.4(8) . . ?
C18 C20 C48 106.0(7) . . ?
N11 C21 N4 128.8(8) . . ?
N11 C21 C22 120.9(8) . . ?
N4 C21 C22 109.8(8) . . ?
C23 C22 C49 122.7(8) . . ?
C23 C22 C21 105.2(8) . . ?
C49 C22 C21 132.0(9) . . ?
C22 C23 C25 119.6(9) . . ?
C22 C23 C24 108.3(7) . . ?
C25 C23 C24 132.0(9) . . ?
N12 C24 N4 127.9(8) . . ?
N12 C24 C23 123.9(8) . . ?
N4 C24 C23 108.0(7) . . ?
C26 C25 C23 118.2(9) . . ?
C25 C26 C50 121.8(9) . . ?
N1 C27 C44 125.5(7) . . ?
N1 C27 C28 110.7(7) . . ?
C44 C27 C28 123.5(8) . . ?
C29 C28 C27 106.9(8) . . ?
C28 C29 C30 107.3(8) . . ?
N1 C30 C29 110.2(7) . . ?
N1 C30 C31 124.6(8) . . ?
C29 C30 C31 125.0(8) . . ?
C32 C31 C30 126.1(8) . . ?
C32 C31 C67 117.5(7) . . ?
C30 C31 C67 115.7(7) . . ?
O1 C32 C31 125.6(7) . . ?
O1 C32 C33 110.7(7) . . ?
C31 C32 C33 123.2(8) . . ?
C34 C33 C32 107.1(8) . . ?
C33 C34 C35 105.6(9) . . ?
O1 C35 C36 126.7(7) . . ?
O1 C35 C34 110.7(8) . . ?
C36 C35 C34 122.2(8) . . ?
C35 C36 C37 126.5(8) . . ?
C35 C36 C51 117.6(7) . . ?
C37 C36 C51 115.9(8) . . ?
N3 C37 C36 124.3(8) . . ?
N3 C37 C73 109.3(7) . . ?
C36 C37 C73 126.2(9) . . ?
N3 C38 C39 125.1(7) . . ?
N3 C38 C74 110.1(7) . . ?
C39 C38 C74 124.5(7) . . ?
C40 C39 C38 124.8(8) . . ?
C40 C39 C56 116.6(7) . . ?
C38 C39 C56 118.4(7) . . ?
N2 C40 C39 127.6(8) . . ?
N2 C40 C41 108.2(7) . . ?
C39 C40 C41 123.0(8) . . ?
C42 C41 C40 106.4(8) . . ?
C41 C42 C43 109.5(8) . . ?
C44 C43 N2 126.2(7) . . ?
C44 C43 C42 125.1(8) . . ?
N2 C43 C42 108.7(7) . . ?
C43 C44 C27 125.5(8) . . ?
C43 C44 C61 116.2(7) . . ?
C27 C44 C61 117.4(7) . . ?
C19 C45 C46 120.9(8) . . ?
C47 C46 C45 120.8(9) . . ?
C46 C47 C20 117.8(9) . . ?
N11 C48 N5 129.2(7) . . ?
N11 C48 C20 120.7(7) . . ?
N5 C48 C20 109.8(7) . . ?
C22 C49 C50 116.9(10) . . ?
C26 C50 C49 120.7(10) . . ?
C53 C51 C52 116.5(9) . . ?
C53 C51 C36 124.5(9) . . ?
C52 C51 C36 119.1(8) . . ?
C55 C52 C51 121.4(9) . . ?
C51 C53 C54 123.6(10) . . ?
C53 C54 C76 119.9(10) . . ?
C76 C55 C52 120.8(10) . . ?
C58 C56 C57 117.5(8) . . ?
C58 C56 C39 123.8(8) . . ?
C57 C56 C39 118.5(8) . . ?
C60 C57 C56 119.9(9) . . ?
C56 C58 C59 122.6(9) . . ?
C75 C59 C58 121.0(9) . . ?
C57 C60 C75 122.5(9) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C44 117.7(5) . . ?
C66 C61 C44 122.3(5) . . ?
C61 C62 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 C13A 118.1(6) . . ?
C65 C64 C13A 121.7(6) . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C72 C67 C68 118.5(8) . . ?
C72 C67 C31 119.7(8) . . ?
C68 C67 C31 121.7(8) . . ?
C69 C68 C67 120.0(9) . . ?
C68 C69 C70 122.8(8) . . ?
C69 C70 C71 116.5(9) . . ?
C69 C70 C9A 121.5(9) . . ?
C71 C70 C9A 122.0(9) . . ?
C70 C71 C72 120.0(10) . . ?
C67 C72 C71 122.1(10) . . ?
C74 C73 C37 107.9(8) . . ?
C73 C74 C38 107.2(7) . . ?
C59 C75 C60 116.4(8) . . ?
C59 C75 C1A 125.1(8) . . ?
C60 C75 C1A 118.4(9) . . ?
C55 C76 C54 117.8(9) . . ?
C55 C76 C5A 120.2(10) . . ?
C54 C76 C5A 122.0(9) . . ?
C3A C1A C75 112.6(9) . . ?
C3A C1A C4A 108.7(10) . . ?
C75 C1A C4A 111.9(9) . . ?
C3A C1A C2A 110.3(10) . . ?
C75 C1A C2A 109.1(9) . . ?
C4A C1A C2A 103.9(10) . . ?
C7A C5A C6A 109.9(10) . . ?
C7A C5A C8A 112.4(10) . . ?
C6A C5A C8A 106.0(10) . . ?
C7A C5A C76 110.6(9) . . ?
C6A C5A C76 105.9(9) . . ?
C8A C5A C76 111.8(11) . . ?
C10A C9A C11A 109.3(10) . . ?
C10A C9A C12A 108.8(11) . . ?
C11A C9A C12A 107.1(11) . . ?
C10A C9A C70 112.0(10) . . ?
C11A C9A C70 112.7(11) . . ?
C12A C9A C70 106.7(12) . . ?
C15A C13A C16A 114.5(11) . . ?
C15A C13A C14A 108.3(11) . . ?
C16A C13A C14A 105.9(11) . . ?
C15A C13A C64 111.4(9) . . ?
C16A C13A C64 112.8(11) . . ?
C14A C13A C64 103.1(11) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        62.99
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.258
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.131
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.074 0.630 3211 1220 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_q
_database_code_depnum_ccdc_archive 'CCDC 1058213'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C189 H157 Cl15 Dy2 N22 S2'
_chemical_formula_weight         3657.24

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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

_cell_length_a                   31.8037(11)
_cell_length_b                   17.2640(4)
_cell_length_c                   32.0054(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.045(3)
_cell_angle_gamma                90.00
_cell_volume                     17186.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7863
_cell_measurement_theta_min      2.8339
_cell_measurement_theta_max      29.2590

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7456
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31275
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15106
_reflns_number_gt                11129
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1015P)²+106.1432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15106
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1745
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.060
_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 0.309153(10) 0.700779(17) 0.881318(9) 0.02481(12) Uani 1 1 d U . .
S1 S 0.29528(7) 0.67951(15) 0.79375(7) 0.0550(6) Uani 1 1 d U . .
N1 N 0.37596(16) 0.7027(3) 0.84215(16) 0.0261(11) Uani 1 1 d U . .
N2 N 0.34039(18) 0.8305(3) 0.87704(19) 0.0313(12) Uani 1 1 d U . .
N3 N 0.2536(2) 0.7865(3) 0.83166(17) 0.0360(14) Uani 1 1 d U . .
N4 N 0.24589(17) 0.6267(3) 0.88165(17) 0.0271(11) Uani 1 1 d U . .
N5 N 0.27669(18) 0.7516(3) 0.93548(16) 0.0273(11) Uani 1 1 d U . .
N6 N 0.36064(18) 0.6925(3) 0.94689(17) 0.0276(11) Uani 1 1 d U . .
N7 N 0.32995(17) 0.5691(3) 0.89153(17) 0.0263(11) Uani 1 1 d U . .
N8 N 0.26575(18) 0.5034(3) 0.85373(18) 0.0310(13) Uani 1 1 d U . .
N9 N 0.20112(19) 0.7207(3) 0.90914(18) 0.0322(13) Uani 1 1 d U . .
N10 N 0.33841(19) 0.8012(3) 0.98578(18) 0.0305(12) Uani 1 1 d U . .
N11 N 0.40261(18) 0.5808(3) 0.93402(18) 0.0341(13) Uani 1 1 d U . .
Cl1 Cl 0.36709(11) 0.80591(15) 0.74466(10) 0.0840(9) Uani 1 1 d D . .
Cl2 Cl 0.28098(9) 0.86840(15) 0.74269(9) 0.0700(7) Uani 1 1 d D . .
Cl3 Cl 0.35540(9) 0.94603(15) 0.78802(8) 0.0696(7) Uani 1 1 d D . .
C1 C 0.2459(2) 0.6464(4) 0.7755(2) 0.0367(17) Uani 1 1 d . . .
C2 C 0.2468(2) 0.5757(4) 0.7538(2) 0.0373(17) Uani 1 1 d . . .
H2 H 0.2217 0.5489 0.7399 0.045 Uiso 1 1 calc R . .
C3 C 0.2874(2) 0.5497(4) 0.7547(2) 0.0326(16) Uani 1 1 d . . .
H3 H 0.2940 0.5039 0.7409 0.039 Uiso 1 1 calc R . .
C4 C 0.3188(2) 0.5997(4) 0.7791(2) 0.0396(18) Uani 1 1 d . . .
C5 C 0.3638(2) 0.5929(4) 0.7880(2) 0.0366(17) Uani 1 1 d . . .
C6 C 0.3910(2) 0.6378(4) 0.8185(2) 0.0353(17) Uani 1 1 d . . .
C7 C 0.4373(2) 0.6337(4) 0.8280(3) 0.0390(18) Uani 1 1 d . . .
H7 H 0.4543 0.5980 0.8162 0.047 Uiso 1 1 calc R . .
C8 C 0.4522(2) 0.6900(4) 0.8572(3) 0.0380(18) Uani 1 1 d . . .
H8 H 0.4815 0.6997 0.8696 0.046 Uiso 1 1 calc R . .
C9 C 0.4162(2) 0.7322(4) 0.8658(2) 0.0370(17) Uani 1 1 d U . .
C10 C 0.4186(2) 0.8008(4) 0.8900(2) 0.0369(17) Uani 1 1 d . . .
C11 C 0.3831(2) 0.8474(4) 0.8945(2) 0.0346(17) Uani 1 1 d . . .
C12 C 0.3876(3) 0.9236(4) 0.9135(2) 0.0419(19) Uani 1 1 d . . .
H12 H 0.4135 0.9482 0.9272 0.050 Uiso 1 1 calc R . .
C13 C 0.3468(2) 0.9533(4) 0.9079(2) 0.0402(18) Uani 1 1 d . . .
H13 H 0.3392 1.0024 0.9176 0.048 Uiso 1 1 calc R . .
C14 C 0.3177(2) 0.8973(4) 0.8848(2) 0.0346(17) Uani 1 1 d . . .
C15 C 0.2733(3) 0.9114(4) 0.8694(2) 0.0364(17) Uani 1 1 d . . .
C16 C 0.2437(2) 0.8617(4) 0.8441(2) 0.0342(16) Uani 1 1 d . . .
C17 C 0.2011(2) 0.8837(4) 0.8227(2) 0.0333(16) Uani 1 1 d . . .
H17 H 0.1875 0.9317 0.8257 0.040 Uiso 1 1 calc R . .
C18 C 0.1839(3) 0.8242(4) 0.7976(2) 0.0376(17) Uani 1 1 d . . .
H18 H 0.1562 0.8228 0.7794 0.045 Uiso 1 1 calc R . .
C19 C 0.2156(2) 0.7627(4) 0.8035(2) 0.0348(16) Uani 1 1 d . . .
C20 C 0.2109(2) 0.6927(4) 0.7789(2) 0.0332(16) Uani 1 1 d . . .
C21 C 0.3822(2) 0.5420(4) 0.7586(2) 0.0356(17) Uani 1 1 d . . .
C22 C 0.4054(3) 0.4757(5) 0.7715(3) 0.050(2) Uani 1 1 d . . .
H22 H 0.4103 0.4596 0.8005 0.060 Uiso 1 1 calc R . .
C23 C 0.4217(3) 0.4318(5) 0.7410(3) 0.051(2) Uani 1 1 d . . .
H23 H 0.4382 0.3869 0.7504 0.061 Uiso 1 1 calc R . .
C24 C 0.4148(2) 0.4510(5) 0.6990(3) 0.0436(19) Uani 1 1 d . . .
C25 C 0.3916(3) 0.5182(5) 0.6867(3) 0.049(2) Uani 1 1 d . . .
H25 H 0.3871 0.5345 0.6577 0.059 Uiso 1 1 calc R . .
C26 C 0.3749(3) 0.5616(5) 0.7155(3) 0.045(2) Uani 1 1 d . . .
H26 H 0.3580 0.6059 0.7057 0.055 Uiso 1 1 calc R . .
C27 C 0.4336(3) 0.4040(5) 0.6664(3) 0.054(2) Uani 1 1 d U . .
C28 C 0.4731(4) 0.4430(9) 0.6587(5) 0.116(5) Uani 1 1 d U . .
H28A H 0.4922 0.4548 0.6861 0.139 Uiso 1 1 d R . .
H28B H 0.4650 0.4912 0.6428 0.139 Uiso 1 1 d R . .
H28C H 0.4879 0.4088 0.6420 0.139 Uiso 1 1 d R . .
C29 C 0.4019(4) 0.3940(8) 0.6262(4) 0.107(4) Uani 1 1 d U . .
H29A H 0.4134 0.3591 0.6072 0.128 Uiso 1 1 d R . .
H29B H 0.3958 0.4446 0.6124 0.128 Uiso 1 1 d R . .
H29C H 0.3753 0.3722 0.6322 0.128 Uiso 1 1 d R . .
C30 C 0.4505(5) 0.3289(9) 0.6833(5) 0.120(5) Uani 1 1 d U . .
H30A H 0.4706 0.3098 0.6664 0.144 Uiso 1 1 d R . .
H30B H 0.4269 0.2916 0.6818 0.144 Uiso 1 1 d R . .
H30C H 0.4655 0.3352 0.7132 0.144 Uiso 1 1 d R . .
C31 C 0.4627(2) 0.8291(4) 0.9107(3) 0.0391(18) Uani 1 1 d . . .
C32 C 0.4750(3) 0.8378(6) 0.9545(3) 0.056(2) Uani 1 1 d . . .
H32 H 0.4550 0.8250 0.9717 0.067 Uiso 1 1 calc R . .
C33 C 0.5150(3) 0.8643(5) 0.9741(3) 0.056(2) Uani 1 1 d . . .
H33 H 0.5220 0.8679 1.0044 0.067 Uiso 1 1 calc R . .
C34 C 0.5457(3) 0.8859(5) 0.9506(3) 0.048(2) Uani 1 1 d . . .
C35 C 0.5328(3) 0.8791(5) 0.9060(3) 0.061(3) Uani 1 1 d . . .
H35 H 0.5524 0.8930 0.8885 0.073 Uiso 1 1 calc R . .
C36 C 0.4914(3) 0.8522(5) 0.8865(3) 0.052(2) Uani 1 1 d . . .
H36 H 0.4833 0.8500 0.8562 0.062 Uiso 1 1 calc R . .
C37 C 0.5896(3) 0.9197(5) 0.9716(3) 0.059(2) Uani 1 1 d . . .
C38 C 0.6031(4) 0.8902(6) 1.0197(4) 0.089(4) Uani 1 1 d . . .
H38A H 0.5842 0.9137 1.0367 0.107 Uiso 1 1 d R . .
H38B H 0.6329 0.9051 1.0315 0.107 Uiso 1 1 d R . .
H38C H 0.6004 0.8337 1.0204 0.107 Uiso 1 1 d R . .
C39 C 0.5861(3) 1.0076(5) 0.9708(4) 0.074(3) Uani 1 1 d . . .
H39A H 0.5809 1.0262 0.9412 0.088 Uiso 1 1 d R . .
H39B H 0.6131 1.0295 0.9869 0.088 Uiso 1 1 d R . .
H39C H 0.5623 1.0236 0.9840 0.088 Uiso 1 1 d R . .
C40 C 0.6244(3) 0.8922(7) 0.9491(4) 0.085(4) Uani 1 1 d . . .
H40A H 0.6240 0.8355 0.9475 0.102 Uiso 1 1 d R . .
H40B H 0.6525 0.9096 0.9649 0.102 Uiso 1 1 d R . .
H40C H 0.6190 0.9137 0.9201 0.102 Uiso 1 1 d R . .
C41 C 0.25693(17) 0.9917(2) 0.87703(16) 0.0331(16) Uani 1 1 d G . .
C42 C 0.22609(18) 1.0025(2) 0.90151(18) 0.054(2) Uani 1 1 d G . .
H42 H 0.2147 0.9592 0.9137 0.065 Uiso 1 1 calc R . .
C43 C 0.21193(19) 1.0768(3) 0.9082(2) 0.067(3) Uani 1 1 d GU . .
H43 H 0.1908 1.0842 0.9249 0.081 Uiso 1 1 calc R . .
C44 C 0.2286(2) 1.1402(2) 0.8903(2) 0.056(2) Uani 1 1 d G . .
C45 C 0.2594(2) 1.1294(2) 0.8659(2) 0.072(3) Uani 1 1 d GU . .
H45 H 0.2709 1.1727 0.8537 0.086 Uiso 1 1 calc R . .
C46 C 0.27361(18) 1.0551(3) 0.85920(18) 0.063(3) Uani 1 1 d G . .
H46 H 0.2947 1.0477 0.8425 0.075 Uiso 1 1 calc R . .
C47 C 0.2141(4) 1.2240(6) 0.8993(4) 0.076(3) Uani 1 1 d . . .
C48 C 0.1670(5) 1.2355(9) 0.8771(5) 0.142(7) Uani 1 1 d . . .
H48A H 0.1497 1.1953 0.8871 0.170 Uiso 1 1 d R . .
H48B H 0.1641 1.2309 0.8461 0.170 Uiso 1 1 d R . .
H48C H 0.1570 1.2867 0.8840 0.170 Uiso 1 1 d R . .
C49 C 0.2187(5) 1.2368(8) 0.9460(4) 0.105(4) Uani 1 1 d U . .
H49A H 0.1995 1.2014 0.9569 0.125 Uiso 1 1 d R . .
H49B H 0.2111 1.2904 0.9512 0.125 Uiso 1 1 d R . .
H49C H 0.2485 1.2269 0.9606 0.125 Uiso 1 1 d R . .
C50 C 0.2375(5) 1.2869(8) 0.8793(6) 0.122(5) Uani 1 1 d U . .
H50A H 0.2262 1.3379 0.8846 0.146 Uiso 1 1 d R . .
H50B H 0.2333 1.2783 0.8484 0.146 Uiso 1 1 d R . .
H50C H 0.2683 1.2847 0.8922 0.146 Uiso 1 1 d R . .
C51 C 0.1680(2) 0.6719(4) 0.7527(2) 0.0336(16) Uani 1 1 d . . .
C52 C 0.1627(3) 0.6514(4) 0.7100(2) 0.0410(18) Uani 1 1 d . . .
H52 H 0.1868 0.6535 0.6968 0.049 Uiso 1 1 calc R . .
C53 C 0.1232(3) 0.6278(4) 0.6858(2) 0.0431(19) Uani 1 1 d . . .
H53 H 0.1209 0.6145 0.6566 0.052 Uiso 1 1 calc R . .
C54 C 0.0875(3) 0.6234(4) 0.7036(2) 0.0389(18) Uani 1 1 d . . .
C55 C 0.0929(3) 0.6438(5) 0.7467(3) 0.0456(19) Uani 1 1 d . . .
H55 H 0.0689 0.6404 0.7601 0.055 Uiso 1 1 calc R . .
C56 C 0.1314(3) 0.6681(5) 0.7702(2) 0.0442(19) Uani 1 1 d . . .
H56 H 0.1333 0.6829 0.7991 0.053 Uiso 1 1 calc R . .
C57 C 0.0435(3) 0.5956(5) 0.6789(3) 0.051(2) Uani 1 1 d . . .
C58 C 0.0101(3) 0.6598(5) 0.6797(3) 0.057(2) Uani 1 1 d . . .
H58A H 0.0051 0.6646 0.7088 0.069 Uiso 1 1 d R . .
H58B H -0.0168 0.6462 0.6601 0.069 Uiso 1 1 d R . .
H58C H 0.0208 0.7092 0.6710 0.069 Uiso 1 1 d R . .
C59 C 0.0437(3) 0.5777(7) 0.6321(3) 0.075(3) Uani 1 1 d . . .
H59A H 0.0525 0.6240 0.6184 0.089 Uiso 1 1 d R . .
H59B H 0.0148 0.5622 0.6173 0.089 Uiso 1 1 d R . .
H59C H 0.0639 0.5355 0.6306 0.089 Uiso 1 1 d R . .
C60 C 0.0298(3) 0.5223(5) 0.6989(4) 0.072(3) Uani 1 1 d . . .
H60A H 0.0518 0.4823 0.6997 0.086 Uiso 1 1 d R . .
H60B H 0.0024 0.5040 0.6819 0.086 Uiso 1 1 d R . .
H60C H 0.0265 0.5335 0.7281 0.086 Uiso 1 1 d R . .
C61 C 0.2377(2) 0.5547(4) 0.8628(2) 0.0282(15) Uani 1 1 d . . .
C62 C 0.1918(2) 0.5385(4) 0.8556(2) 0.0324(16) Uani 1 1 d . . .
C63 C 0.1665(2) 0.4768(5) 0.8365(3) 0.0445(19) Uani 1 1 d . . .
H63 H 0.1790 0.4341 0.8248 0.053 Uiso 1 1 calc R . .
C64 C 0.1229(3) 0.4798(5) 0.8351(3) 0.050(2) Uani 1 1 d . . .
H64 H 0.1050 0.4390 0.8216 0.060 Uiso 1 1 calc R . .
C65 C 0.1044(3) 0.5411(5) 0.8529(3) 0.048(2) Uani 1 1 d . . .
H65 H 0.0743 0.5405 0.8521 0.058 Uiso 1 1 calc R . .
C66 C 0.1290(2) 0.6034(5) 0.8720(2) 0.0412(18) Uani 1 1 d . . .
H66 H 0.1165 0.6453 0.8843 0.049 Uiso 1 1 calc R . .
C67 C 0.1730(2) 0.6016(4) 0.8721(2) 0.0324(16) Uani 1 1 d . . .
C68 C 0.2079(2) 0.6557(4) 0.8887(2) 0.0290(15) Uani 1 1 d . . .
C69 C 0.2330(2) 0.7629(4) 0.9313(2) 0.0299(15) Uani 1 1 d . . .
C70 C 0.2250(2) 0.8271(4) 0.9588(2) 0.0308(15) Uani 1 1 d . . .
C71 C 0.1877(3) 0.8605(4) 0.9661(2) 0.0366(17) Uani 1 1 d . . .
H71 H 0.1602 0.8431 0.9516 0.044 Uiso 1 1 calc R . .
C72 C 0.1921(3) 0.9207(4) 0.9957(2) 0.0411(19) Uani 1 1 d . . .
H72 H 0.1671 0.9452 1.0012 0.049 Uiso 1 1 calc R . .
C73 C 0.2326(3) 0.9456(4) 1.0174(2) 0.043(2) Uani 1 1 d . . .
H73 H 0.2343 0.9871 1.0372 0.052 Uiso 1 1 calc R . .
C74 C 0.2702(3) 0.9117(4) 1.0110(2) 0.0372(17) Uani 1 1 d . . .
H74 H 0.2977 0.9280 1.0261 0.045 Uiso 1 1 calc R . .
C75 C 0.2651(2) 0.8517(4) 0.9808(2) 0.0326(16) Uani 1 1 d . . .
C76 C 0.2972(2) 0.8008(4) 0.9669(2) 0.0277(15) Uani 1 1 d . . .
C77 C 0.3659(2) 0.7478(4) 0.9782(2) 0.0292(15) Uani 1 1 d . . .
C78 C 0.4077(2) 0.7366(4) 1.0071(2) 0.0309(15) Uani 1 1 d . . .
C79 C 0.4286(3) 0.7773(4) 1.0431(2) 0.0366(17) Uani 1 1 d . . .
H79 H 0.4154 0.8201 1.0539 0.044 Uiso 1 1 calc R . .
C80 C 0.4697(3) 0.7528(5) 1.0624(3) 0.051(2) Uani 1 1 d . . .
H80 H 0.4852 0.7803 1.0864 0.061 Uiso 1 1 calc R . .
C81 C 0.4887(3) 0.6884(5) 1.0473(3) 0.054(2) Uani 1 1 d . . .
H81 H 0.5168 0.6731 1.0613 0.065 Uiso 1 1 calc R . .
C82 C 0.4673(3) 0.6465(5) 1.0121(3) 0.049(2) Uani 1 1 d . . .
H82 H 0.4797 0.6016 1.0025 0.059 Uiso 1 1 calc R . .
C83 C 0.4269(2) 0.6725(4) 0.9916(2) 0.0342(16) Uani 1 1 d . . .
C84 C 0.3960(2) 0.6448(4) 0.9544(2) 0.0297(15) Uani 1 1 d . . .
C85 C 0.3718(2) 0.5465(4) 0.9051(2) 0.0322(16) Uani 1 1 d . . .
C86 C 0.3789(2) 0.4714(4) 0.8860(2) 0.0374(17) Uani 1 1 d . . .
C87 C 0.4148(3) 0.4256(4) 0.8881(3) 0.0422(19) Uani 1 1 d . . .
H87 H 0.4421 0.4409 0.9044 0.051 Uiso 1 1 calc R . .
C88 C 0.4098(3) 0.3564(5) 0.8656(3) 0.056(2) Uani 1 1 d . . .
H88 H 0.4340 0.3236 0.8666 0.067 Uiso 1 1 calc R . .
C89 C 0.3698(3) 0.3343(5) 0.8417(3) 0.056(2) Uani 1 1 d . . .
H89 H 0.3674 0.2871 0.8261 0.067 Uiso 1 1 calc R . .
C90 C 0.3338(3) 0.3795(4) 0.8400(3) 0.052(2) Uani 1 1 d . . .
H90 H 0.3065 0.3635 0.8242 0.062 Uiso 1 1 calc R . .
C91 C 0.3385(2) 0.4489(4) 0.8622(2) 0.0382(17) Uani 1 1 d . . .
C92 C 0.3083(2) 0.5105(4) 0.8675(2) 0.0297(15) Uani 1 1 d . . .
C1S C 0.3336(2) 0.8545(4) 0.7739(3) 0.067(3) Uani 1 1 d D . .
H1S H 0.3321 0.8243 0.8002 0.081 Uiso 1 1 calc R . .
Cl4 Cl 0.4636(3) 0.7003(5) 0.7161(4) 0.323(7) Uani 1 1 d D . .
Cl5 Cl 0.5000 0.8394(5) 0.7500 0.199(4) Uani 1 2 d SD . .
Cl7 Cl 0.3547(3) 0.3726(5) -0.0183(3) 0.286(5) Uani 1 1 d D . .
Cl8 Cl 0.4300(3) 0.3209(5) 0.0469(7) 0.69(2) Uani 1 1 d D . .
Cl9 Cl 0.4175(4) 0.4672(4) 0.0358(4) 0.424(10) Uani 1 1 d D . .
C3S C 0.4116(4) 0.3827(9) 0.0019(4) 0.245(17) Uani 1 1 d D . .
H3S H 0.4296 0.3824 -0.0202 0.294 Uiso 1 1 calc R . .
C2S C 0.4926(8) 0.7417(8) 0.7650(5) 0.22(3) Uani 0.50 1 d PD . .
H2S H 0.4676 0.7277 0.7758 0.332 Uiso 0.50 1 d PRD . .


_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 N5 2.364(5) . ?
Dy1 N7 2.371(5) . ?
Dy1 N6 2.382(5) . ?
Dy1 N4 2.386(6) . ?
Dy1 N2 2.466(6) . ?
Dy1 N3 2.582(5) . ?
Dy1 N1 2.683(5) . ?
Dy1 S1 2.769(2) . ?
S1 C1 1.657(8) . ?
S1 C4 1.680(7) . ?
N1 C9 1.437(9) . ?
N1 C6 1.485(9) . ?
N2 C11 1.389(9) . ?
N2 C14 1.409(9) . ?
N3 C19 1.409(9) . ?
N3 C16 1.412(9) . ?
N4 C68 1.369(9) . ?
N4 C61 1.382(8) . ?
N5 C76 1.372(8) . ?
N5 C69 1.380(9) . ?
N6 C77 1.370(8) . ?
N6 C84 1.374(8) . ?
N7 C92 1.368(8) . ?
N7 C85 1.369(9) . ?
N8 C61 1.331(8) . ?
N8 C92 1.339(8) . ?
N9 C69 1.328(9) . ?
N9 C68 1.338(9) . ?
N10 C76 1.324(9) . ?
N10 C77 1.327(9) . ?
N11 C84 1.321(8) . ?
N11 C85 1.336(9) . ?
Cl1 C1S 1.768(7) . ?
Cl2 C1S 1.778(7) . ?
Cl3 C1S 1.747(7) . ?
C1 C20 1.394(10) . ?
C1 C2 1.409(10) . ?
C2 C3 1.360(10) . ?
C3 C4 1.424(10) . ?
C4 C5 1.405(10) . ?
C5 C6 1.396(10) . ?
C5 C21 1.492(10) . ?
C6 C7 1.443(10) . ?
C7 C8 1.362(10) . ?
C8 C9 1.432(10) . ?
C9 C10 1.409(10) . ?
C10 C11 1.418(10) . ?
C10 C31 1.502(11) . ?
C11 C12 1.443(10) . ?
C12 C13 1.371(11) . ?
C13 C14 1.433(10) . ?
C14 C15 1.416(10) . ?
C15 C16 1.402(11) . ?
C15 C41 1.518(8) . ?
C16 C17 1.434(10) . ?
C17 C18 1.348(10) . ?
C18 C19 1.450(10) . ?
C19 C20 1.433(9) . ?
C20 C51 1.487(10) . ?
C21 C22 1.377(11) . ?
C21 C26 1.392(11) . ?
C22 C23 1.418(12) . ?
C23 C24 1.355(12) . ?
C24 C25 1.388(11) . ?
C24 C27 1.538(11) . ?
C25 C26 1.378(11) . ?
C27 C30 1.464(16) . ?
C27 C29 1.471(14) . ?
C27 C28 1.489(15) . ?
C31 C36 1.376(11) . ?
C31 C32 1.380(11) . ?
C32 C33 1.375(12) . ?
C33 C34 1.403(12) . ?
C34 C35 1.405(12) . ?
C34 C37 1.533(12) . ?
C35 C36 1.412(12) . ?
C37 C40 1.517(13) . ?
C37 C39 1.521(13) . ?
C37 C38 1.592(15) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C47 1.563(10) . ?
C45 C46 1.3900 . ?
C47 C49 1.487(16) . ?
C47 C48 1.532(18) . ?
C47 C50 1.532(17) . ?
C51 C52 1.390(10) . ?
C51 C56 1.396(11) . ?
C52 C53 1.391(11) . ?
C53 C54 1.376(11) . ?
C54 C55 1.401(11) . ?
C54 C57 1.533(11) . ?
C55 C56 1.361(11) . ?
C57 C60 1.521(12) . ?
C57 C59 1.531(13) . ?
C57 C58 1.538(12) . ?
C61 C62 1.457(9) . ?
C62 C63 1.398(10) . ?
C62 C67 1.399(10) . ?
C63 C64 1.381(11) . ?
C64 C65 1.389(12) . ?
C65 C66 1.395(11) . ?
C66 C67 1.397(10) . ?
C67 C68 1.464(10) . ?
C69 C70 1.471(9) . ?
C70 C71 1.381(10) . ?
C70 C75 1.389(10) . ?
C71 C72 1.393(10) . ?
C72 C73 1.396(11) . ?
C73 C74 1.385(11) . ?
C74 C75 1.403(10) . ?
C75 C76 1.483(9) . ?
C77 C78 1.467(9) . ?
C78 C79 1.393(10) . ?
C78 C83 1.404(10) . ?
C79 C80 1.389(11) . ?
C80 C81 1.399(12) . ?
C81 C82 1.392(11) . ?
C82 C83 1.388(10) . ?
C83 C84 1.457(9) . ?
C85 C86 1.471(9) . ?
C86 C87 1.379(10) . ?
C86 C91 1.407(10) . ?
C87 C88 1.387(11) . ?
C88 C89 1.394(12) . ?
C89 C90 1.378(11) . ?
C90 C91 1.384(10) . ?
C91 C92 1.465(9) . ?
Cl4 C2S 1.57(3) 2_656 ?
Cl4 C2S 1.792(11) . ?
Cl5 C2S 1.783(10) 2_656 ?
Cl5 C2S 1.783(10) . ?
Cl7 C3S 1.799(9) . ?
Cl8 C3S 1.789(10) . ?
Cl9 C3S 1.804(10) . ?
C2S C2S 1.16(4) 2_656 ?
C2S Cl4 1.57(3) 2_656 ?

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
N5 Dy1 N7 114.01(18) . . ?
N5 Dy1 N6 72.63(18) . . ?
N7 Dy1 N6 72.54(18) . . ?
N5 Dy1 N4 72.43(18) . . ?
N7 Dy1 N4 72.34(18) . . ?
N6 Dy1 N4 112.90(18) . . ?
N5 Dy1 N2 86.91(19) . . ?
N7 Dy1 N2 140.76(19) . . ?
N6 Dy1 N2 83.85(18) . . ?
N4 Dy1 N2 146.84(18) . . ?
N5 Dy1 N3 83.74(18) . . ?
N7 Dy1 N3 140.35(18) . . ?
N6 Dy1 N3 146.44(17) . . ?
N4 Dy1 N3 80.8(2) . . ?
N2 Dy1 N3 71.15(19) . . ?
N5 Dy1 N1 147.95(17) . . ?
N7 Dy1 N1 81.43(18) . . ?
N6 Dy1 N1 86.94(17) . . ?
N4 Dy1 N1 139.41(16) . . ?
N2 Dy1 N1 66.12(17) . . ?
N3 Dy1 N1 102.25(19) . . ?
N5 Dy1 S1 142.15(14) . . ?
N7 Dy1 S1 89.62(14) . . ?
N6 Dy1 S1 144.98(14) . . ?
N4 Dy1 S1 88.68(14) . . ?
N2 Dy1 S1 92.59(15) . . ?
N3 Dy1 S1 60.59(13) . . ?
N1 Dy1 S1 60.22(12) . . ?
C1 S1 C4 93.6(4) . . ?
C1 S1 Dy1 109.9(3) . . ?
C4 S1 Dy1 113.9(3) . . ?
C9 N1 C6 101.0(5) . . ?
C9 N1 Dy1 117.5(4) . . ?
C6 N1 Dy1 126.8(4) . . ?
C11 N2 C14 104.5(6) . . ?
C11 N2 Dy1 122.7(4) . . ?
C14 N2 Dy1 120.4(4) . . ?
C19 N3 C16 103.6(5) . . ?
C19 N3 Dy1 127.7(4) . . ?
C16 N3 Dy1 121.2(4) . . ?
C68 N4 C61 108.0(5) . . ?
C68 N4 Dy1 125.3(4) . . ?
C61 N4 Dy1 124.2(4) . . ?
C76 N5 C69 107.4(5) . . ?
C76 N5 Dy1 123.6(4) . . ?
C69 N5 Dy1 124.4(4) . . ?
C77 N6 C84 108.7(5) . . ?
C77 N6 Dy1 124.0(4) . . ?
C84 N6 Dy1 125.2(4) . . ?
C92 N7 C85 108.0(5) . . ?
C92 N7 Dy1 122.6(4) . . ?
C85 N7 Dy1 122.9(4) . . ?
C61 N8 C92 122.9(6) . . ?
C69 N9 C68 122.5(6) . . ?
C76 N10 C77 122.7(6) . . ?
C84 N11 C85 122.9(6) . . ?
C20 C1 C2 129.3(7) . . ?
C20 C1 S1 119.2(5) . . ?
C2 C1 S1 111.0(6) . . ?
C3 C2 C1 113.1(7) . . ?
C2 C3 C4 111.4(6) . . ?
C5 C4 C3 128.9(7) . . ?
C5 C4 S1 120.4(6) . . ?
C3 C4 S1 110.4(5) . . ?
C6 C5 C4 123.4(7) . . ?
C6 C5 C21 120.1(7) . . ?
C4 C5 C21 116.0(6) . . ?
C5 C6 C7 125.1(7) . . ?
C5 C6 N1 123.9(6) . . ?
C7 C6 N1 110.6(6) . . ?
C8 C7 C6 107.6(6) . . ?
C7 C8 C9 108.6(6) . . ?
C10 C9 C8 125.4(7) . . ?
C10 C9 N1 121.9(7) . . ?
C8 C9 N1 112.2(6) . . ?
C9 C10 C11 125.4(7) . . ?
C9 C10 C31 117.1(7) . . ?
C11 C10 C31 117.4(6) . . ?
N2 C11 C10 124.9(6) . . ?
N2 C11 C12 111.3(6) . . ?
C10 C11 C12 123.4(7) . . ?
C13 C12 C11 106.2(7) . . ?
C12 C13 C14 107.8(7) . . ?
N2 C14 C15 126.0(7) . . ?
N2 C14 C13 110.2(6) . . ?
C15 C14 C13 123.6(7) . . ?
C16 C15 C14 126.7(7) . . ?
C16 C15 C41 116.1(6) . . ?
C14 C15 C41 116.8(6) . . ?
C15 C16 N3 124.2(7) . . ?
C15 C16 C17 124.6(7) . . ?
N3 C16 C17 110.7(6) . . ?
C18 C17 C16 107.9(6) . . ?
C17 C18 C19 107.1(7) . . ?
N3 C19 C20 125.1(6) . . ?
N3 C19 C18 110.5(6) . . ?
C20 C19 C18 123.7(7) . . ?
C1 C20 C19 122.1(7) . . ?
C1 C20 C51 118.2(6) . . ?
C19 C20 C51 119.5(6) . . ?
C22 C21 C26 117.8(7) . . ?
C22 C21 C5 123.7(7) . . ?
C26 C21 C5 118.4(7) . . ?
C21 C22 C23 119.3(8) . . ?
C24 C23 C22 123.0(8) . . ?
C23 C24 C25 116.9(8) . . ?
C23 C24 C27 122.6(8) . . ?
C25 C24 C27 120.4(8) . . ?
C26 C25 C24 121.4(8) . . ?
C25 C26 C21 121.5(8) . . ?
C30 C27 C29 110.6(10) . . ?
C30 C27 C28 101.9(10) . . ?
C29 C27 C28 110.8(11) . . ?
C30 C27 C24 112.3(9) . . ?
C29 C27 C24 111.3(8) . . ?
C28 C27 C24 109.6(9) . . ?
C36 C31 C32 117.4(8) . . ?
C36 C31 C10 120.9(7) . . ?
C32 C31 C10 121.6(7) . . ?
C33 C32 C31 122.6(8) . . ?
C32 C33 C34 121.6(8) . . ?
C33 C34 C35 115.8(8) . . ?
C33 C34 C37 122.6(8) . . ?
C35 C34 C37 121.5(8) . . ?
C34 C35 C36 121.6(8) . . ?
C31 C36 C35 120.9(8) . . ?
C40 C37 C39 111.3(9) . . ?
C40 C37 C34 111.1(8) . . ?
C39 C37 C34 108.3(8) . . ?
C40 C37 C38 106.5(10) . . ?
C39 C37 C38 109.8(8) . . ?
C34 C37 C38 109.8(8) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C15 121.3(4) . . ?
C46 C41 C15 118.7(4) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C47 120.1(5) . . ?
C45 C44 C47 119.9(6) . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C49 C47 C48 109.2(11) . . ?
C49 C47 C50 111.1(12) . . ?
C48 C47 C50 103.1(12) . . ?
C49 C47 C44 110.6(9) . . ?
C48 C47 C44 109.4(10) . . ?
C50 C47 C44 113.0(9) . . ?
C52 C51 C56 116.2(7) . . ?
C52 C51 C20 121.7(7) . . ?
C56 C51 C20 122.0(6) . . ?
C51 C52 C53 122.2(7) . . ?
C54 C53 C52 120.9(7) . . ?
C53 C54 C55 116.8(7) . . ?
C53 C54 C57 123.3(7) . . ?
C55 C54 C57 119.9(7) . . ?
C56 C55 C54 122.2(8) . . ?
C55 C56 C51 121.5(7) . . ?
C60 C57 C59 107.8(8) . . ?
C60 C57 C54 110.7(7) . . ?
C59 C57 C54 112.2(8) . . ?
C60 C57 C58 109.5(8) . . ?
C59 C57 C58 107.8(7) . . ?
C54 C57 C58 108.8(7) . . ?
N8 C61 N4 128.4(6) . . ?
N8 C61 C62 122.1(6) . . ?
N4 C61 C62 109.4(6) . . ?
C63 C62 C67 120.4(7) . . ?
C63 C62 C61 133.0(7) . . ?
C67 C62 C61 106.6(6) . . ?
C64 C63 C62 117.9(8) . . ?
C63 C64 C65 121.6(8) . . ?
C64 C65 C66 121.3(7) . . ?
C65 C66 C67 117.0(7) . . ?
C66 C67 C62 121.6(7) . . ?
C66 C67 C68 132.0(7) . . ?
C62 C67 C68 106.3(6) . . ?
N9 C68 N4 128.7(6) . . ?
N9 C68 C67 121.6(6) . . ?
N4 C68 C67 109.6(6) . . ?
N9 C69 N5 128.0(6) . . ?
N9 C69 C70 121.6(6) . . ?
N5 C69 C70 110.2(6) . . ?
C71 C70 C75 121.2(7) . . ?
C71 C70 C69 132.7(7) . . ?
C75 C70 C69 106.1(6) . . ?
C70 C71 C72 117.3(7) . . ?
C71 C72 C73 121.4(7) . . ?
C74 C73 C72 121.9(7) . . ?
C73 C74 C75 115.9(7) . . ?
C70 C75 C74 122.3(7) . . ?
C70 C75 C76 106.5(6) . . ?
C74 C75 C76 131.1(7) . . ?
N10 C76 N5 127.8(6) . . ?
N10 C76 C75 122.5(6) . . ?
N5 C76 C75 109.5(6) . . ?
N10 C77 N6 129.3(6) . . ?
N10 C77 C78 121.5(6) . . ?
N6 C77 C78 109.0(6) . . ?
C79 C78 C83 121.6(7) . . ?
C79 C78 C77 131.9(7) . . ?
C83 C78 C77 106.5(6) . . ?
C80 C79 C78 117.1(7) . . ?
C79 C80 C81 121.6(7) . . ?
C82 C81 C80 121.2(8) . . ?
C83 C82 C81 117.7(8) . . ?
C82 C83 C78 120.9(7) . . ?
C82 C83 C84 132.9(7) . . ?
C78 C83 C84 106.2(6) . . ?
N11 C84 N6 128.6(6) . . ?
N11 C84 C83 121.8(6) . . ?
N6 C84 C83 109.5(6) . . ?
N11 C85 N7 128.1(6) . . ?
N11 C85 C86 121.7(6) . . ?
N7 C85 C86 110.1(6) . . ?
C87 C86 C91 121.5(7) . . ?
C87 C86 C85 133.0(7) . . ?
C91 C86 C85 105.5(6) . . ?
C86 C87 C88 117.7(7) . . ?
C87 C88 C89 120.9(8) . . ?
C90 C89 C88 121.5(7) . . ?
C89 C90 C91 118.1(8) . . ?
C90 C91 C86 120.3(7) . . ?
C90 C91 C92 133.2(7) . . ?
C86 C91 C92 106.5(6) . . ?
N8 C92 N7 127.5(6) . . ?
N8 C92 C91 122.4(6) . . ?
N7 C92 C91 109.8(6) . . ?
Cl3 C1S Cl1 108.4(4) . . ?
Cl3 C1S Cl2 107.4(4) . . ?
Cl1 C1S Cl2 111.5(4) . . ?
C2S Cl4 C2S 39.5(15) 2_656 . ?
C2S Cl5 C2S 37.8(15) 2_656 . ?
Cl8 C3S Cl7 111.4(8) . . ?
Cl8 C3S Cl9 91.3(6) . . ?
Cl7 C3S Cl9 105.3(8) . . ?
C2S C2S Cl4 81(2) 2_656 2_656 ?
C2S C2S Cl5 71.1(7) 2_656 . ?
Cl4 C2S Cl5 112.1(13) 2_656 . ?
C2S C2S Cl4 60.0(14) 2_656 . ?
Cl4 C2S Cl4 114.1(14) 2_656 . ?
Cl5 C2S Cl4 102.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.793
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.130
