# 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_oral271
_database_code_depnum_ccdc_archive 'CCDC 1403610'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        1-Dy
_chemical_formula_moiety         'C18 H21 Dy, C9 H13 As'
_chemical_formula_sum            'C27 H34 As Dy'
_chemical_formula_weight         595.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         Dy1C27H60As1
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'
As As 0.0499 2.0058 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1717(3)
_cell_length_b                   24.8088(10)
_cell_length_c                   11.6477(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.354(4)
_cell_angle_gamma                90
_cell_volume                     2354.53(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7897
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.4530
_cell_measurement_theta_min      3.2710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.943
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   69.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590  -99.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00   36.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590  -57.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00  113.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590   57.0000  -30.0000 124

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590   57.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   64.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590  -99.0000 -150.0000 74
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0104371000
_diffrn_orient_matrix_UB_12      -0.0283563000
_diffrn_orient_matrix_UB_13      0.0024771000
_diffrn_orient_matrix_UB_21      0.0750645000
_diffrn_orient_matrix_UB_22      -0.0036948000
_diffrn_orient_matrix_UB_23      -0.0257693000
_diffrn_orient_matrix_UB_31      0.0426785000
_diffrn_orient_matrix_UB_32      -0.0004652000
_diffrn_orient_matrix_UB_33      0.0553480000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3728
_reflns_number_total             4163
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0161P)²+4.4081P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0545
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13A, C14A, C15A, C16A, C17A, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C13A)=Sof(H13A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C13)=Sof(H13)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C14A(H14A), C15(H15), C15A(H15A), C23(H23), C13(H13), C13A(H13A),
 C16(H16), C16A(H16A), C21(H21), C1(H1), C2(H2), C3(H3), C4(H4), C10(H10),
 C9(H9), C8(H8), C7(H7)
6.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.68318(2) 0.65107(2) 0.40805(2) 0.02294(7) Uani 1 1 d . . . . .
As1 As 0.61753(5) 0.55466(2) 0.24343(3) 0.02646(10) Uani 1 1 d . . . . .
H1A H 0.555(5) 0.5062(17) 0.290(3) 0.046(12) Uiso 1 1 d . . . . .
H1B H 0.755(5) 0.5291(19) 0.201(4) 0.060(14) Uiso 1 1 d . . . . .
C19 C 0.4805(4) 0.56047(14) 0.0993(3) 0.0233(8) Uani 1 1 d . . . . .
C14 C 0.963(2) 0.6334(6) 0.2891(11) 0.027(3) Uani 0.473(9) 1 d . U P A 1
H14 H 0.9526 0.6117 0.2216 0.032 Uiso 0.473(9) 1 calc R . P A 1
C14A C 0.9784(12) 0.6964(5) 0.4492(9) 0.021(2) Uani 0.527(9) 1 d . U P A 2
H14A H 0.9735 0.7320 0.4789 0.025 Uiso 0.527(9) 1 calc R . P A 2
C24 C 0.3126(4) 0.54947(15) 0.0972(3) 0.0230(8) Uani 1 1 d . . . . .
C15 C 0.9933(19) 0.6135(5) 0.4042(13) 0.022(3) Uani 0.473(9) 1 d . U P A 1
H15 H 1.0075 0.5770 0.4277 0.026 Uiso 0.473(9) 1 calc R . P A 1
C15A C 0.9699(15) 0.6817(5) 0.3330(10) 0.025(2) Uani 0.527(9) 1 d . U P A 2
H15A H 0.9627 0.7056 0.2691 0.030 Uiso 0.527(9) 1 calc R . P A 2
C23 C 0.2147(5) 0.55971(15) -0.0036(3) 0.0262(8) Uani 1 1 d . . . . .
H23 H 0.1005 0.5523 -0.0052 0.031 Uiso 1 1 calc R . . . .
C13 C 0.9511(17) 0.6876(6) 0.2914(10) 0.022(2) Uani 0.473(9) 1 d . U P A 1
H13 H 0.9327 0.7100 0.2256 0.027 Uiso 0.473(9) 1 calc R . P A 1
C13A C 0.9955(14) 0.6484(5) 0.5140(10) 0.023(2) Uani 0.527(9) 1 d . U P A 2
H13A H 1.0088 0.6467 0.5956 0.028 Uiso 0.527(9) 1 calc R . P A 2
C22 C 0.2781(5) 0.58041(15) -0.1018(3) 0.0272(9) Uani 1 1 d . . . . .
C16 C 0.9976(17) 0.6607(7) 0.4769(11) 0.028(3) Uani 0.473(9) 1 d . U P A 1
H16 H 1.0158 0.6613 0.5584 0.033 Uiso 0.473(9) 1 calc R . P A 1
C16A C 0.9739(14) 0.6241(4) 0.3281(11) 0.018(2) Uani 0.527(9) 1 d . U P A 2
H16A H 0.9669 0.6027 0.2602 0.022 Uiso 0.527(9) 1 calc R . P A 2
C20 C 0.5477(5) 0.58101(15) 0.0004(3) 0.0278(9) Uani 1 1 d . . . . .
C17 C 0.9699(15) 0.7057(6) 0.4045(11) 0.023(2) Uani 0.473(9) 1 d . U P A 1
C17A C 0.9901(19) 0.6048(5) 0.4419(11) 0.025(3) Uani 0.527(9) 1 d . U P A 2
C21 C 0.4454(5) 0.58988(15) -0.0982(3) 0.0295(9) Uani 1 1 d . . . . .
H21 H 0.4915 0.6028 -0.1654 0.035 Uiso 1 1 calc R . . . .
C18 C 0.9777(11) 0.7633(4) 0.4414(8) 0.037(2) Uani 0.473(9) 1 d . U P A 1
H18A H 1.0926 0.7748 0.4516 0.055 Uiso 0.473(9) 1 calc GR . P A 1
H18B H 0.9265 0.7672 0.5144 0.055 Uiso 0.473(9) 1 calc GR . P A 1
H18C H 0.9190 0.7857 0.3824 0.055 Uiso 0.473(9) 1 calc GR . P A 1
C18A C 1.0094(9) 0.5455(3) 0.4702(7) 0.036(2) Uani 0.527(9) 1 d . U P A 2
H18D H 1.0904 0.5295 0.4224 0.054 Uiso 0.527(9) 1 calc GR . P A 2
H18E H 0.9037 0.5272 0.4548 0.054 Uiso 0.527(9) 1 calc GR . P A 2
H18F H 1.0467 0.5413 0.5517 0.054 Uiso 0.527(9) 1 calc GR . P A 2
C25 C 0.7283(5) 0.59272(18) -0.0012(4) 0.0374(10) Uani 1 1 d . . . . .
H25A H 0.7603 0.6199 0.0574 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.7513 0.6064 -0.0773 0.056 Uiso 1 1 calc GR . . . .
H25C H 0.7909 0.5596 0.0152 0.056 Uiso 1 1 calc GR . . . .
C26 C 0.1684(5) 0.59220(18) -0.2090(3) 0.0383(10) Uani 1 1 d . . . . .
H26A H 0.0676 0.5708 -0.2082 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.2257 0.5828 -0.2771 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.1405 0.6306 -0.2113 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.2362(5) 0.52646(17) 0.2006(3) 0.0321(9) Uani 1 1 d . . . . .
H27A H 0.1176 0.5225 0.1830 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.2567 0.5508 0.2664 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.2846 0.4911 0.2196 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.5186(5) 0.74475(17) 0.3862(4) 0.0380(9) Uani 1 1 d . U . . .
C1 C 0.3997(5) 0.70532(17) 0.3555(3) 0.0353(8) Uani 1 1 d . U . . .
H1 H 0.3085 0.6965 0.3979 0.042 Uiso 1 1 calc R . . . .
C2 C 0.4376(6) 0.68146(19) 0.2530(4) 0.0449(9) Uani 1 1 d . U . . .
H2 H 0.3767 0.6537 0.2133 0.054 Uiso 1 1 calc R . . . .
C3 C 0.5795(6) 0.70511(19) 0.2186(4) 0.0536(11) Uani 1 1 d . U . . .
H3 H 0.6349 0.6956 0.1527 0.064 Uiso 1 1 calc R . . . .
C4 C 0.6260(6) 0.74484(18) 0.2967(4) 0.0502(10) Uani 1 1 d . U . . .
H4 H 0.7162 0.7686 0.2914 0.060 Uiso 1 1 calc R . . . .
C6 C 0.5188(6) 0.78334(19) 0.4849(4) 0.0523(12) Uani 1 1 d . U . . .
H6A H 0.4426 0.7706 0.5400 0.078 Uiso 1 1 calc GR . . . .
H6B H 0.4843 0.8190 0.4563 0.078 Uiso 1 1 calc GR . . . .
H6C H 0.6296 0.7857 0.5231 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.6464(6) 0.64502(17) 0.6382(3) 0.0380(11) Uani 1 1 d . . . . .
C10 C 0.4872(5) 0.64472(17) 0.5836(3) 0.0325(9) Uani 1 1 d . . . . .
H10 H 0.4090 0.6729 0.5875 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4617(5) 0.59657(17) 0.5225(3) 0.0321(9) Uani 1 1 d . . . . .
H9 H 0.3646 0.5867 0.4774 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6041(5) 0.56562(16) 0.5396(3) 0.0339(10) Uani 1 1 d . . . . .
H8 H 0.6220 0.5310 0.5081 0.041 Uiso 1 1 calc R . . . .
C7 C 0.7155(6) 0.59527(17) 0.6118(4) 0.0410(11) Uani 1 1 d . . . . .
H7 H 0.8221 0.5834 0.6389 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7225(7) 0.68731(19) 0.7167(4) 0.0556(14) Uani 1 1 d . . . . .
H12A H 0.8412 0.6813 0.7276 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.6750 0.6854 0.7913 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.7014 0.7230 0.6826 0.083 Uiso 1 1 calc GR . . . .


_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 C14A 2.672(10) . ?
Dy1 C15 2.704(15) . ?
Dy1 C15A 2.672(12) . ?
Dy1 C16 2.644(14) . ?
Dy1 C16A 2.701(12) . ?
Dy1 C5 2.688(4) . ?
Dy1 C1 2.709(4) . ?
Dy1 C2 2.703(4) . ?
Dy1 C3 2.665(4) . ?
Dy1 C4 2.687(4) . ?
Dy1 C10 2.696(4) . ?
Dy1 C9 2.692(4) . ?
As1 H1A 1.43(4) . ?
As1 H1B 1.41(5) . ?
As1 C19 1.952(4) . ?
C19 C24 1.397(5) . ?
C19 C20 1.408(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.433(13) . ?
C14 C13 1.349(16) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.398(13) . ?
C14A C13A 1.410(13) . ?
C24 C23 1.392(5) . ?
C24 C27 1.510(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.445(17) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.431(15) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C17 1.389(15) . ?
C13A H13A 0.9500 . ?
C13A C17A 1.369(14) . ?
C22 C21 1.385(5) . ?
C22 C26 1.510(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.406(14) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.406(12) . ?
C20 C21 1.386(5) . ?
C20 C25 1.506(5) . ?
C17 C18 1.493(17) . ?
C17A C18A 1.512(14) . ?
C21 H21 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 C1 1.406(6) . ?
C5 C4 1.412(6) . ?
C5 C6 1.496(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(7) . ?
C4 H4 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C10 1.404(6) . ?
C11 C7 1.401(6) . ?
C11 C12 1.496(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.398(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.396(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.401(5) . ?
C7 H7 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14A Dy1 C15A 30.3(3) . . ?
C14A Dy1 C16A 50.2(3) . . ?
C14A Dy1 C5 95.3(3) . . ?
C14A Dy1 C1 125.2(3) . . ?
C14A Dy1 C2 128.1(3) . . ?
C14A Dy1 C4 81.0(3) . . ?
C14A Dy1 C10 118.0(2) . . ?
C14A Dy1 C9 139.0(2) . . ?
C15 Dy1 C1 162.6(3) . . ?
C15A Dy1 C16A 30.9(3) . . ?
C15A Dy1 C5 99.7(3) . . ?
C15A Dy1 C1 122.7(3) . . ?
C15A Dy1 C2 109.1(3) . . ?
C15A Dy1 C4 73.8(3) . . ?
C15A Dy1 C10 148.3(3) . . ?
C15A Dy1 C9 160.7(3) . . ?
C16 Dy1 C15 31.3(4) . . ?
C16 Dy1 C5 114.7(4) . . ?
C16 Dy1 C1 144.9(4) . . ?
C16 Dy1 C2 146.4(3) . . ?
C16 Dy1 C3 116.5(3) . . ?
C16 Dy1 C4 101.4(3) . . ?
C16 Dy1 C10 113.3(3) . . ?
C16 Dy1 C9 124.7(3) . . ?
C16A Dy1 C1 143.6(3) . . ?
C16A Dy1 C2 117.8(3) . . ?
C5 Dy1 C15 139.4(3) . . ?
C5 Dy1 C16A 128.9(3) . . ?
C5 Dy1 C1 30.20(13) . . ?
C5 Dy1 C2 49.81(14) . . ?
C5 Dy1 C10 78.50(13) . . ?
C5 Dy1 C9 97.52(13) . . ?
C2 Dy1 C15 137.3(3) . . ?
C2 Dy1 C1 29.73(12) . . ?
C3 Dy1 C14A 99.4(3) . . ?
C3 Dy1 C15 113.5(3) . . ?
C3 Dy1 C15A 79.5(3) . . ?
C3 Dy1 C16A 94.1(3) . . ?
C3 Dy1 C5 50.29(14) . . ?
C3 Dy1 C1 49.48(13) . . ?
C3 Dy1 C2 29.92(15) . . ?
C3 Dy1 C4 29.78(15) . . ?
C3 Dy1 C10 119.19(13) . . ?
C3 Dy1 C9 118.65(15) . . ?
C4 Dy1 C15 114.8(3) . . ?
C4 Dy1 C16A 100.0(3) . . ?
C4 Dy1 C5 30.46(12) . . ?
C4 Dy1 C1 49.18(14) . . ?
C4 Dy1 C2 48.93(16) . . ?
C4 Dy1 C10 108.96(13) . . ?
C4 Dy1 C9 125.09(13) . . ?
C10 Dy1 C15 127.1(3) . . ?
C10 Dy1 C16A 146.7(3) . . ?
C10 Dy1 C1 69.71(12) . . ?
C10 Dy1 C2 93.97(13) . . ?
C9 Dy1 C15 120.1(3) . . ?
C9 Dy1 C16A 133.5(3) . . ?
C9 Dy1 C1 76.45(13) . . ?
C9 Dy1 C2 88.73(14) . . ?
C9 Dy1 C10 30.07(12) . . ?
Dy1 As1 H1A 117.9(16) . . ?
Dy1 As1 H1B 117.4(18) . . ?
H1A As1 H1B 94(2) . . ?
C19 As1 Dy1 122.58(11) . . ?
C19 As1 H1A 100.8(16) . . ?
C19 As1 H1B 98.8(18) . . ?
C24 C19 As1 119.9(3) . . ?
C24 C19 C20 120.0(3) . . ?
C20 C19 As1 119.8(3) . . ?
Dy1 C14 H14 118.3 . . ?
C15 C14 Dy1 71.4(7) . . ?
C15 C14 H14 125.3 . . ?
C13 C14 Dy1 76.8(8) . . ?
C13 C14 H14 125.3 . . ?
C13 C14 C15 109.4(11) . . ?
Dy1 C14A H14A 113.2 . . ?
C15A C14A Dy1 74.9(6) . . ?
C15A C14A H14A 126.5 . . ?
C15A C14A C13A 107.1(9) . . ?
C13A C14A Dy1 78.0(6) . . ?
C13A C14A H14A 126.5 . . ?
C19 C24 C27 121.6(3) . . ?
C23 C24 C19 118.7(3) . . ?
C23 C24 C27 119.7(3) . . ?
Dy1 C15 H15 114.7 . . ?
C14 C15 Dy1 78.5(8) . . ?
C14 C15 H15 127.4 . . ?
C14 C15 C16 105.3(10) . . ?
C16 C15 Dy1 72.0(8) . . ?
C16 C15 H15 127.4 . . ?
Dy1 C15A H15A 115.5 . . ?
C14A C15A Dy1 74.8(6) . . ?
C14A C15A H15A 126.3 . . ?
C14A C15A C16A 107.4(9) . . ?
C16A C15A Dy1 75.7(6) . . ?
C16A C15A H15A 126.3 . . ?
C24 C23 H23 118.8 . . ?
C22 C23 C24 122.3(3) . . ?
C22 C23 H23 118.8 . . ?
Dy1 C13 H13 119.8 . . ?
C14 C13 Dy1 75.4(8) . . ?
C14 C13 H13 125.1 . . ?
C14 C13 C17 109.8(10) . . ?
C17 C13 Dy1 71.3(7) . . ?
C17 C13 H13 125.1 . . ?
Dy1 C13A H13A 118.8 . . ?
C14A C13A Dy1 71.9(6) . . ?
C14A C13A H13A 125.0 . . ?
C17A C13A Dy1 76.0(8) . . ?
C17A C13A C14A 110.0(9) . . ?
C17A C13A H13A 125.0 . . ?
C23 C22 C26 121.2(4) . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 C26 121.0(3) . . ?
Dy1 C16 H16 112.3 . . ?
C15 C16 Dy1 76.6(8) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 Dy1 77.4(7) . . ?
C17 C16 C15 107.3(10) . . ?
C17 C16 H16 126.4 . . ?
Dy1 C16A H16A 115.2 . . ?
C15A C16A Dy1 73.5(6) . . ?
C15A C16A H16A 126.2 . . ?
C17A C16A Dy1 77.4(7) . . ?
C17A C16A C15A 107.7(9) . . ?
C17A C16A H16A 126.2 . . ?
C19 C20 C25 121.6(3) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 C25 119.3(3) . . ?
C13 C17 Dy1 79.6(7) . . ?
C13 C17 C16 108.3(10) . . ?
C13 C17 C18 125.5(10) . . ?
C16 C17 Dy1 72.2(7) . . ?
C16 C17 C18 125.9(11) . . ?
C18 C17 Dy1 119.5(8) . . ?
C13A C17A Dy1 75.2(7) . . ?
C13A C17A C16A 107.7(9) . . ?
C13A C17A C18A 129.7(10) . . ?
C16A C17A Dy1 72.8(6) . . ?
C16A C17A C18A 122.5(10) . . ?
C18A C17A Dy1 121.0(8) . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C5 Dy1 75.7(2) . . ?
C1 C5 C4 105.7(4) . . ?
C1 C5 C6 126.9(4) . . ?
C4 C5 Dy1 74.7(2) . . ?
C4 C5 C6 127.0(5) . . ?
C6 C5 Dy1 120.6(3) . . ?
Dy1 C1 H1 117.3 . . ?
C5 C1 Dy1 74.1(2) . . ?
C5 C1 H1 125.7 . . ?
C2 C1 Dy1 74.9(2) . . ?
C2 C1 C5 108.7(4) . . ?
C2 C1 H1 125.7 . . ?
Dy1 C2 H2 117.3 . . ?
C1 C2 Dy1 75.4(2) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 Dy1 73.5(3) . . ?
C3 C2 C1 108.3(5) . . ?
C3 C2 H2 125.8 . . ?
Dy1 C3 H3 113.7 . . ?
C2 C3 Dy1 76.6(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Dy1 76.0(3) . . ?
C4 C3 C2 107.9(4) . . ?
C4 C3 H3 126.1 . . ?
Dy1 C4 H4 117.5 . . ?
C5 C4 Dy1 74.8(2) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 Dy1 74.2(3) . . ?
C3 C4 C5 109.4(5) . . ?
C3 C4 H4 125.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C11 Dy1 73.9(2) . . ?
C10 C11 C12 127.5(4) . . ?
C7 C11 Dy1 75.9(2) . . ?
C7 C11 C10 105.7(4) . . ?
C7 C11 C12 126.6(4) . . ?
C12 C11 Dy1 119.4(3) . . ?
Dy1 C10 H10 115.7 . . ?
C11 C10 Dy1 76.1(2) . . ?
C11 C10 H10 125.3 . . ?
C9 C10 Dy1 74.8(2) . . ?
C9 C10 C11 109.4(4) . . ?
C9 C10 H10 125.3 . . ?
Dy1 C9 H9 114.9 . . ?
C10 C9 Dy1 75.1(2) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 Dy1 76.2(2) . . ?
C8 C9 C10 107.9(4) . . ?
C8 C9 H9 126.1 . . ?
Dy1 C8 H8 115.9 . . ?
C9 C8 Dy1 73.9(2) . . ?
C9 C8 H8 126.5 . . ?
C9 C8 C7 107.1(4) . . ?
C7 C8 Dy1 76.0(2) . . ?
C7 C8 H8 126.5 . . ?
Dy1 C7 H7 118.0 . . ?
C11 C7 Dy1 74.4(2) . . ?
C11 C7 H7 125.1 . . ?
C8 C7 Dy1 74.3(2) . . ?
C8 C7 C11 109.9(4) . . ?
C8 C7 H7 125.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 C14 C15 C16 -67.6(9) . . . . ?
Dy1 C14 C13 C17 63.6(9) . . . . ?
Dy1 C14A C15A C16A -69.3(8) . . . . ?
Dy1 C14A C13A C17A 67.0(9) . . . . ?
Dy1 C15 C16 C17 -72.0(9) . . . . ?
Dy1 C15A C16A C17A -70.5(8) . . . . ?
Dy1 C13 C17 C16 67.2(8) . . . . ?
Dy1 C13 C17 C18 -118.9(11) . . . . ?
Dy1 C13A C17A C16A 66.0(8) . . . . ?
Dy1 C13A C17A C18A -118.2(14) . . . . ?
Dy1 C16 C17 C13 -72.2(9) . . . . ?
Dy1 C16 C17 C18 113.9(11) . . . . ?
Dy1 C16A C17A C13A -67.7(9) . . . . ?
Dy1 C16A C17A C18A 116.2(12) . . . . ?
Dy1 C5 C1 C2 -67.5(3) . . . . ?
Dy1 C5 C4 C3 66.8(3) . . . . ?
Dy1 C1 C2 C3 -66.7(3) . . . . ?
Dy1 C2 C3 C4 -70.2(3) . . . . ?
Dy1 C3 C4 C5 -67.2(3) . . . . ?
Dy1 C11 C10 C9 68.1(3) . . . . ?
Dy1 C11 C7 C8 -66.5(3) . . . . ?
Dy1 C10 C9 C8 69.9(3) . . . . ?
Dy1 C9 C8 C7 69.4(3) . . . . ?
Dy1 C8 C7 C11 66.5(3) . . . . ?
As1 C19 C24 C23 172.9(3) . . . . ?
As1 C19 C24 C27 -7.6(5) . . . . ?
As1 C19 C20 C21 -173.7(3) . . . . ?
As1 C19 C20 C25 7.3(5) . . . . ?
C19 C24 C23 C22 0.0(6) . . . . ?
C19 C20 C21 C22 1.6(6) . . . . ?
C14 C15 C16 Dy1 72.2(9) . . . . ?
C14 C15 C16 C17 0.2(14) . . . . ?
C14 C13 C17 Dy1 -66.2(10) . . . . ?
C14 C13 C17 C16 1.0(15) . . . . ?
C14 C13 C17 C18 174.9(12) . . . . ?
C14A C15A C16A Dy1 68.7(7) . . . . ?
C14A C15A C16A C17A -1.9(12) . . . . ?
C14A C13A C17A Dy1 -64.4(7) . . . . ?
C14A C13A C17A C16A 1.6(13) . . . . ?
C14A C13A C17A C18A 177.4(12) . . . . ?
C24 C19 C20 C21 -0.2(6) . . . . ?
C24 C19 C20 C25 -179.2(4) . . . . ?
C24 C23 C22 C21 1.3(6) . . . . ?
C24 C23 C22 C26 -178.7(4) . . . . ?
C15 C14 C13 Dy1 -64.5(9) . . . . ?
C15 C14 C13 C17 -0.9(15) . . . . ?
C15 C16 C17 Dy1 71.5(9) . . . . ?
C15 C16 C17 C13 -0.7(14) . . . . ?
C15 C16 C17 C18 -174.6(11) . . . . ?
C15A C14A C13A Dy1 -69.9(7) . . . . ?
C15A C14A C13A C17A -2.8(12) . . . . ?
C15A C16A C17A Dy1 67.8(7) . . . . ?
C15A C16A C17A C13A 0.1(13) . . . . ?
C15A C16A C17A C18A -176.0(11) . . . . ?
C23 C22 C21 C20 -2.2(6) . . . . ?
C13 C14 C15 Dy1 68.0(11) . . . . ?
C13 C14 C15 C16 0.4(15) . . . . ?
C13A C14A C15A Dy1 72.1(7) . . . . ?
C13A C14A C15A C16A 2.8(11) . . . . ?
C20 C19 C24 C23 -0.6(5) . . . . ?
C20 C19 C24 C27 178.9(3) . . . . ?
C25 C20 C21 C22 -179.3(4) . . . . ?
C26 C22 C21 C20 177.9(4) . . . . ?
C27 C24 C23 C22 -179.4(4) . . . . ?
C5 C1 C2 Dy1 67.0(3) . . . . ?
C5 C1 C2 C3 0.3(5) . . . . ?
C1 C5 C4 Dy1 -70.0(3) . . . . ?
C1 C5 C4 C3 -3.2(5) . . . . ?
C1 C2 C3 Dy1 67.9(3) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C2 C3 C4 Dy1 70.6(3) . . . . ?
C2 C3 C4 C5 3.5(5) . . . . ?
C4 C5 C1 Dy1 69.3(3) . . . . ?
C4 C5 C1 C2 1.8(4) . . . . ?
C6 C5 C1 Dy1 -117.8(4) . . . . ?
C6 C5 C1 C2 174.7(4) . . . . ?
C6 C5 C4 Dy1 117.1(4) . . . . ?
C6 C5 C4 C3 -176.1(4) . . . . ?
C11 C10 C9 Dy1 -68.9(3) . . . . ?
C11 C10 C9 C8 0.9(4) . . . . ?
C10 C11 C7 Dy1 68.4(3) . . . . ?
C10 C11 C7 C8 1.9(5) . . . . ?
C10 C9 C8 Dy1 -69.1(3) . . . . ?
C10 C9 C8 C7 0.3(4) . . . . ?
C9 C8 C7 Dy1 -67.9(3) . . . . ?
C9 C8 C7 C11 -1.4(5) . . . . ?
C7 C11 C10 Dy1 -69.8(3) . . . . ?
C7 C11 C10 C9 -1.7(5) . . . . ?
C12 C11 C10 Dy1 115.0(4) . . . . ?
C12 C11 C10 C9 -176.9(4) . . . . ?
C12 C11 C7 Dy1 -116.3(4) . . . . ?
C12 C11 C7 C8 177.2(4) . . . . ?

_olex2_date_sample_data_collection 2014-07-29
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluebe'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_oral247_xprep_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1403611'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        2-Dy
_chemical_formula_moiety         'C63 H75 As3 Dy3, C7 H8'
_chemical_formula_sum            'C70 H83 As3 Dy3'
_chemical_formula_weight         1636.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         Dy3As3C70H86
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'
As As 0.0499 2.0058 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_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'

_cell_length_a                   14.9242(3)
_cell_length_b                   18.6105(4)
_cell_length_c                   23.7155(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.461(2)
_cell_angle_gamma                90
_cell_volume                     6406.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11132
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.1180
_cell_measurement_theta_min      3.4430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20817
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.908
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00  -38.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.0746  179.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega -119.00  -34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.0746 -179.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   14.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.0746  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00  122.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4027  179.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4027   57.0000  -90.0000 128

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00   15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4027  -77.0000 -120.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0332660000
_diffrn_orient_matrix_UB_12      0.0233139000
_diffrn_orient_matrix_UB_13      0.0169251000
_diffrn_orient_matrix_UB_21      0.0338834000
_diffrn_orient_matrix_UB_22      -0.0273011000
_diffrn_orient_matrix_UB_23      0.0024811000
_diffrn_orient_matrix_UB_31      0.0116159000
_diffrn_orient_matrix_UB_32      0.0127819000
_diffrn_orient_matrix_UB_33      -0.0255524000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.751
_reflns_number_gt                9704
_reflns_number_total             10263
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.241
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Flack x determined using 3838 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.026(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         10263
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0493P)²+25.6955P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C7, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.08
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.02
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34),
 C39(H39), C41(H41), C48(H48), C50(H50), C57(H57), C59(H59), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.36404(4) -0.02139(3) 0.20413(3) 0.02726(16) Uani 1 1 d . . . . .
Dy2 Dy 0.21355(4) -0.19402(3) 0.34764(3) 0.02758(16) Uani 1 1 d . . . . .
Dy3 Dy 0.19379(4) 0.10249(3) 0.35912(3) 0.02700(16) Uani 1 1 d . . . . .
As1 As 0.26116(15) -0.14581(12) 0.23805(7) 0.0661(6) Uani 1 1 d . . . . .
As2 As 0.12882(12) -0.05071(9) 0.35749(11) 0.0574(5) Uani 1 1 d . . . . .
As3 As 0.25773(13) 0.09491(10) 0.24828(6) 0.0497(5) Uani 1 1 d . . . . .
C1 C 0.4960(9) -0.0789(8) 0.2878(5) 0.030(3) Uani 1 1 d . . . . .
H1 H 0.4837 -0.1240 0.3032 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4751(9) -0.0111(8) 0.3074(6) 0.031(3) Uani 1 1 d . . . . .
H2 H 0.4464 -0.0028 0.3386 0.037 Uiso 1 1 calc R . . . .
C3 C 0.5031(10) 0.0419(8) 0.2739(7) 0.039(4) Uani 1 1 d . . . . .
H3 H 0.4968 0.0923 0.2781 0.047 Uiso 1 1 calc R . . . .
C4 C 0.5425(10) 0.0072(9) 0.2327(7) 0.039(4) Uani 1 1 d . . . . .
H4 H 0.5676 0.0303 0.2042 0.047 Uiso 1 1 calc R . . . .
C5 C 0.5383(9) -0.0682(8) 0.2412(6) 0.029(3) Uani 1 1 d . . . . .
C6 C 0.5786(12) -0.1226(10) 0.2102(6) 0.050(4) Uani 1 1 d . . . . .
H6A H 0.5405 -0.1660 0.2054 0.075 Uiso 1 1 calc GR . . . .
H6B H 0.6410 -0.1342 0.2323 0.075 Uiso 1 1 calc GR . . . .
H6C H 0.5814 -0.1040 0.1720 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.2738(12) 0.0288(9) 0.1017(6) 0.041(3) Uani 1 1 d . U . . .
H7 H 0.2295 0.0659 0.1002 0.049 Uiso 1 1 calc R . . . .
C8 C 0.2553(12) -0.0432(9) 0.1017(6) 0.041(3) Uani 1 1 d . U . . .
H8 H 0.1973 -0.0644 0.1015 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3371(11) -0.0802(9) 0.1020(5) 0.040(3) Uani 1 1 d . U . . .
H9 H 0.3434 -0.1310 0.1019 0.048 Uiso 1 1 calc R . . . .
C10 C 0.4095(11) -0.0300(8) 0.1024(5) 0.036(3) Uani 1 1 d . U . . .
H10 H 0.4715 -0.0404 0.1016 0.043 Uiso 1 1 calc R . . . .
C11 C 0.3682(11) 0.0401(8) 0.1044(6) 0.039(3) Uani 1 1 d . U . . .
C12 C 0.4140(14) 0.1105(10) 0.1043(8) 0.060(5) Uani 1 1 d . . . . .
H12A H 0.3859 0.1455 0.1258 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.4068 0.1270 0.0642 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.4797 0.1057 0.1227 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.3292(9) -0.1432(8) 0.4419(6) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.3131 -0.1003 0.4589 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3782(9) -0.1472(7) 0.3972(6) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.3993 -0.1073 0.3789 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3904(9) -0.2205(8) 0.3844(6) 0.033(3) Uani 1 1 d . . . . .
H15 H 0.4215 -0.2391 0.3569 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3464(10) -0.2604(9) 0.4214(7) 0.043(4) Uani 1 1 d . . . . .
H16 H 0.3428 -0.3113 0.4223 0.051 Uiso 1 1 calc R . . . .
C17 C 0.3089(10) -0.2136(8) 0.4565(6) 0.038(4) Uani 1 1 d . . . . .
C18 C 0.2646(12) -0.2333(11) 0.5052(8) 0.058(5) Uani 1 1 d . . . . .
H18A H 0.2372 -0.1903 0.5182 0.087 Uiso 1 1 calc GR . . . .
H18B H 0.3113 -0.2531 0.5375 0.087 Uiso 1 1 calc GR . . . .
H18C H 0.2165 -0.2693 0.4916 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.0956(11) -0.2746(9) 0.2736(7) 0.043(4) Uani 1 1 d . . . . .
H19 H 0.0896 -0.2666 0.2334 0.051 Uiso 1 1 calc R . . . .
C20 C 0.0437(11) -0.2401(9) 0.3080(9) 0.048(5) Uani 1 1 d . . . . .
H20 H -0.0024 -0.2048 0.2949 0.058 Uiso 1 1 calc R . . . .
C21 C 0.0715(12) -0.2669(11) 0.3662(8) 0.060(5) Uani 1 1 d . . . . .
H21 H 0.0484 -0.2528 0.3987 0.072 Uiso 1 1 calc R . . . .
C22 C 0.1407(12) -0.3188(9) 0.3650(9) 0.060(6) Uani 1 1 d . . . . .
H22 H 0.1709 -0.3468 0.3974 0.072 Uiso 1 1 calc R . . . .
C23 C 0.1587(11) -0.3236(8) 0.3085(9) 0.051(5) Uani 1 1 d . . . . .
C24 C 0.2300(14) -0.3703(11) 0.2902(12) 0.088(8) Uani 1 1 d . . . . .
H24A H 0.2196 -0.3697 0.2478 0.132 Uiso 1 1 calc GR . . . .
H24B H 0.2247 -0.4197 0.3033 0.132 Uiso 1 1 calc GR . . . .
H24C H 0.2918 -0.3518 0.3074 0.132 Uiso 1 1 calc GR . . . .
C25 C 0.3755(10) 0.1149(8) 0.3935(7) 0.037(3) Uani 1 1 d . U . . .
H25 H 0.4102 0.1177 0.3647 0.044 Uiso 1 1 calc R . . . .
C26 C 0.3507(9) 0.0516(8) 0.4187(5) 0.030(3) Uani 1 1 d . U . . .
H26 H 0.3653 0.0041 0.4092 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3017(10) 0.0700(8) 0.4595(5) 0.032(3) Uani 1 1 d . U . . .
H27 H 0.2774 0.0377 0.4832 0.039 Uiso 1 1 calc R . . . .
C28 C 0.2946(11) 0.1455(9) 0.4593(6) 0.040(3) Uani 1 1 d . U . . .
H28 H 0.2643 0.1729 0.4831 0.048 Uiso 1 1 calc R . . . .
C29 C 0.3391(10) 0.1732(8) 0.4189(6) 0.038(3) Uani 1 1 d . U . . .
C30 C 0.3489(14) 0.2511(9) 0.4074(10) 0.067(6) Uani 1 1 d . . . . .
H30A H 0.3296 0.2601 0.3656 0.101 Uiso 1 1 calc GR . . . .
H30B H 0.4134 0.2655 0.4215 0.101 Uiso 1 1 calc GR . . . .
H30C H 0.3101 0.2791 0.4274 0.101 Uiso 1 1 calc GR . . . .
C31 C 0.0143(11) 0.1254(9) 0.3393(7) 0.043(4) Uani 1 1 d . . . . .
H31 H -0.0260 0.0852 0.3324 0.052 Uiso 1 1 calc R . . . .
C32 C 0.0440(12) 0.1649(10) 0.2972(7) 0.047(5) Uani 1 1 d . . . . .
H32 H 0.0289 0.1556 0.2566 0.057 Uiso 1 1 calc R . . . .
C33 C 0.1010(12) 0.2216(9) 0.3257(8) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.1300 0.2576 0.3078 0.061 Uiso 1 1 calc R . . . .
C34 C 0.1059(10) 0.2143(7) 0.3836(7) 0.035(3) Uani 1 1 d . . . . .
H34 H 0.1396 0.2449 0.4132 0.042 Uiso 1 1 calc R . . . .
C35 C 0.0535(9) 0.1547(8) 0.3928(6) 0.036(3) Uani 1 1 d . . . . .
C36 C 0.0394(11) 0.1288(10) 0.4520(7) 0.053(4) Uani 1 1 d . . . . .
H36A H 0.0137 0.0801 0.4481 0.079 Uiso 1 1 calc GR . . . .
H36B H -0.0032 0.1614 0.4652 0.079 Uiso 1 1 calc GR . . . .
H36C H 0.0987 0.1286 0.4804 0.079 Uiso 1 1 calc GR . . . .
C37 C 0.2100(11) -0.2059(8) 0.1702(6) 0.039(4) Uani 1 1 d . . . . .
C38 C 0.1185(11) -0.1976(8) 0.1386(7) 0.039(4) Uani 1 1 d . . . . .
C39 C 0.0849(11) -0.2375(9) 0.0911(6) 0.044(4) Uani 1 1 d . . . . .
H39 H 0.0227 -0.2307 0.0708 0.053 Uiso 1 1 calc R . . . .
C40 C 0.1365(15) -0.2870(9) 0.0713(8) 0.058(5) Uani 1 1 d . . . . .
C41 C 0.2248(16) -0.2976(9) 0.1017(10) 0.066(6) Uani 1 1 d . . . . .
H41 H 0.2608 -0.3331 0.0885 0.079 Uiso 1 1 calc R . . . .
C42 C 0.2647(11) -0.2585(12) 0.1515(8) 0.059(5) Uani 1 1 d . . . . .
C43 C 0.0559(15) -0.1451(11) 0.1562(11) 0.082(7) Uani 1 1 d . U . . .
H43A H -0.0046 -0.1475 0.1292 0.124 Uiso 1 1 calc GR . . . .
H43B H 0.0813 -0.0967 0.1557 0.124 Uiso 1 1 calc GR . . . .
H43C H 0.0495 -0.1565 0.1955 0.124 Uiso 1 1 calc GR . . . .
C44 C 0.0937(19) -0.3313(12) 0.0163(8) 0.092(8) Uani 1 1 d . U . . .
H44A H 0.0796 -0.3799 0.0276 0.138 Uiso 1 1 calc GR . . . .
H44B H 0.1376 -0.3340 -0.0086 0.138 Uiso 1 1 calc GR . . . .
H44C H 0.0369 -0.3080 -0.0049 0.138 Uiso 1 1 calc GR . . . .
C45 C 0.3620(16) -0.2680(17) 0.1857(12) 0.112(9) Uani 1 1 d . U . . .
H45A H 0.4039 -0.2426 0.1662 0.168 Uiso 1 1 calc GR . . . .
H45B H 0.3775 -0.3193 0.1884 0.168 Uiso 1 1 calc GR . . . .
H45C H 0.3683 -0.2483 0.2247 0.168 Uiso 1 1 calc GR . . . .
C46 C 0.0025(10) -0.0596(7) 0.3683(7) 0.037(3) Uani 1 1 d . U . . .
C47 C -0.0732(12) -0.0568(8) 0.3208(7) 0.045(4) Uani 1 1 d . U . . .
C48 C -0.1622(12) -0.0635(10) 0.3316(10) 0.062(5) Uani 1 1 d . U . . .
H48 H -0.2135 -0.0637 0.2992 0.074 Uiso 1 1 calc R . . . .
C49 C -0.1785(13) -0.0696(11) 0.3839(10) 0.062(5) Uani 1 1 d . U . . .
C50 C -0.1031(15) -0.0711(10) 0.4283(7) 0.057(4) Uani 1 1 d . U . . .
H50 H -0.1130 -0.0754 0.4663 0.069 Uiso 1 1 calc R . . . .
C51 C -0.0126(12) -0.0671(9) 0.4233(6) 0.042(4) Uani 1 1 d . U . . .
C52 C -0.064(2) -0.0466(12) 0.2593(9) 0.090(7) Uani 1 1 d . U . . .
H52A H -0.0457 0.0030 0.2539 0.135 Uiso 1 1 calc GR . . . .
H52B H -0.1231 -0.0568 0.2324 0.135 Uiso 1 1 calc GR . . . .
H52C H -0.0170 -0.0796 0.2515 0.135 Uiso 1 1 calc GR . . . .
C53 C -0.2766(16) -0.0728(15) 0.3876(14) 0.109(9) Uani 1 1 d . U . . .
H53A H -0.3092 -0.0301 0.3690 0.163 Uiso 1 1 calc GR . . . .
H53B H -0.2798 -0.0742 0.4284 0.163 Uiso 1 1 calc GR . . . .
H53C H -0.3055 -0.1160 0.3678 0.163 Uiso 1 1 calc GR . . . .
C54 C 0.0695(17) -0.0732(14) 0.4745(10) 0.102(9) Uani 1 1 d . U . . .
H54A H 0.0977 -0.1207 0.4743 0.154 Uiso 1 1 calc GR . . . .
H54B H 0.0490 -0.0669 0.5106 0.154 Uiso 1 1 calc GR . . . .
H54C H 0.1147 -0.0360 0.4717 0.154 Uiso 1 1 calc GR . . . .
C55 C 0.1876(11) 0.1580(8) 0.1862(6) 0.036(4) Uani 1 1 d . . . . .
C56 C 0.2230(11) 0.2242(9) 0.1740(7) 0.044(4) Uani 1 1 d . . . . .
C57 C 0.1732(12) 0.2657(8) 0.1293(7) 0.044(4) Uani 1 1 d . . . . .
H57 H 0.1978 0.3107 0.1212 0.053 Uiso 1 1 calc R . . . .
C58 C 0.0898(12) 0.2443(8) 0.0961(7) 0.043(4) Uani 1 1 d . . . . .
C59 C 0.0565(10) 0.1794(9) 0.1091(6) 0.041(4) Uani 1 1 d . . . . .
H59 H -0.0021 0.1644 0.0871 0.049 Uiso 1 1 calc R . . . .
C60 C 0.1033(11) 0.1341(8) 0.1526(6) 0.037(3) Uani 1 1 d . . . . .
C61 C 0.3157(16) 0.2557(14) 0.2102(9) 0.088(7) Uani 1 1 d . . . . .
H61A H 0.3101 0.2654 0.2498 0.133 Uiso 1 1 calc GR . . . .
H61B H 0.3298 0.3004 0.1923 0.133 Uiso 1 1 calc GR . . . .
H61C H 0.3653 0.2209 0.2111 0.133 Uiso 1 1 calc GR . . . .
C62 C 0.0333(16) 0.2919(12) 0.0487(8) 0.078(7) Uani 1 1 d . . . . .
H62A H -0.0263 0.2690 0.0325 0.117 Uiso 1 1 calc GR . . . .
H62B H 0.0666 0.2985 0.0180 0.117 Uiso 1 1 calc GR . . . .
H62C H 0.0233 0.3387 0.0651 0.117 Uiso 1 1 calc GR . . . .
C63 C 0.0681(16) 0.0596(10) 0.1640(10) 0.072(6) Uani 1 1 d . . . . .
H63A H 0.0591 0.0576 0.2036 0.108 Uiso 1 1 calc GR . . . .
H63B H 0.1132 0.0231 0.1594 0.108 Uiso 1 1 calc GR . . . .
H63C H 0.0094 0.0502 0.1364 0.108 Uiso 1 1 calc GR . . . .
C64 C -0.3289(16) -0.0082(15) 0.0783(11) 0.086(7) Uani 1 1 d . . . . .
H64 H -0.3829 0.0093 0.0884 0.103 Uiso 1 1 calc R . . . .
C65 C -0.2481(16) -0.0096(16) 0.1182(11) 0.091(8) Uani 1 1 d . . . . .
H65 H -0.2441 0.0078 0.1564 0.109 Uiso 1 1 calc R . . . .
C66 C -0.1700(13) -0.0373(12) 0.1025(10) 0.072(6) Uani 1 1 d . . . . .
H66 H -0.1143 -0.0413 0.1315 0.087 Uiso 1 1 calc R . . . .
C67 C -0.170(2) -0.0581(13) 0.0496(9) 0.097(9) Uani 1 1 d . . . . .
H67 H -0.1155 -0.0743 0.0395 0.116 Uiso 1 1 calc R . . . .
C68 C -0.2527(17) -0.0552(12) 0.0097(10) 0.085(8) Uani 1 1 d . . . . .
H68 H -0.2546 -0.0698 -0.0289 0.102 Uiso 1 1 calc R . . . .
C69 C -0.3331(13) -0.0322(9) 0.0228(9) 0.059(5) Uani 1 1 d . . . . .
C70 C -0.4163(17) -0.0310(12) -0.0223(12) 0.103(10) Uani 1 1 d . . . . .
H70A H -0.4641 -0.0589 -0.0099 0.155 Uiso 1 1 calc GR . . . .
H70B H -0.4044 -0.0522 -0.0577 0.155 Uiso 1 1 calc GR . . . .
H70C H -0.4371 0.0187 -0.0299 0.155 Uiso 1 1 calc GR . . . .


_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 As1 2.9902(18) . ?
Dy1 As3 3.0121(17) . ?
Dy1 C1 2.672(13) . ?
Dy1 C2 2.626(13) . ?
Dy1 C3 2.615(14) . ?
Dy1 C4 2.645(14) . ?
Dy1 C5 2.689(13) . ?
Dy1 C7 2.658(15) . ?
Dy1 C8 2.620(15) . ?
Dy1 C9 2.602(13) . ?
Dy1 C10 2.658(13) . ?
Dy1 C11 2.641(13) . ?
Dy2 As1 2.9872(18) . ?
Dy2 As2 2.9840(17) . ?
Dy2 C13 2.660(13) . ?
Dy2 C14 2.614(13) . ?
Dy2 C15 2.627(13) . ?
Dy2 C16 2.627(14) . ?
Dy2 C17 2.667(14) . ?
Dy2 C19 2.644(15) . ?
Dy2 C20 2.634(15) . ?
Dy2 C21 2.639(16) . ?
Dy2 C22 2.638(15) . ?
Dy2 C23 2.644(16) . ?
Dy3 As2 3.0088(17) . ?
Dy3 As3 3.0013(17) . ?
Dy3 C25 2.653(15) . ?
Dy3 C26 2.615(13) . ?
Dy3 C27 2.616(12) . ?
Dy3 C28 2.625(13) . ?
Dy3 C29 2.648(14) . ?
Dy3 C31 2.644(15) . ?
Dy3 C32 2.641(15) . ?
Dy3 C33 2.636(15) . ?
Dy3 C34 2.597(13) . ?
Dy3 C35 2.596(13) . ?
As1 C37 1.963(14) . ?
As2 C46 1.968(14) . ?
As3 C55 1.980(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.40(2) . ?
C1 C5 1.407(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.39(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.41(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.42(2) . ?
C5 C6 1.46(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.37(2) . ?
C7 C11 1.41(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.43(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.45(2) . ?
C11 C12 1.48(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.42(2) . ?
C13 C17 1.41(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.42(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.41(2) . ?
C17 C18 1.50(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.40(2) . ?
C19 C23 1.43(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.43(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.42(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.43(3) . ?
C23 C24 1.51(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.41(2) . ?
C25 C29 1.41(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.39(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.41(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(2) . ?
C29 C30 1.49(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.39(2) . ?
C31 C35 1.38(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.42(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.40(2) . ?
C35 C36 1.55(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.41(2) . ?
C37 C42 1.41(3) . ?
C38 C39 1.35(2) . ?
C38 C43 1.48(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.35(3) . ?
C40 C41 1.36(3) . ?
C40 C44 1.55(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.40(3) . ?
C42 C45 1.50(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.40(2) . ?
C46 C51 1.38(2) . ?
C47 C48 1.42(3) . ?
C47 C52 1.51(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.32(3) . ?
C49 C50 1.35(3) . ?
C49 C53 1.49(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.39(3) . ?
C51 C54 1.52(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.40(2) . ?
C55 C60 1.40(2) . ?
C56 C57 1.38(2) . ?
C56 C61 1.56(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.37(2) . ?
C58 C59 1.37(2) . ?
C58 C62 1.52(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.39(2) . ?
C60 C63 1.53(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.35(3) . ?
C64 C69 1.38(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.40(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.31(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.37(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.37(3) . ?
C69 C70 1.44(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 Dy1 As3 96.77(7) . . ?
C1 Dy1 As1 80.0(3) . . ?
C1 Dy1 As3 112.7(3) . . ?
C1 Dy1 C5 30.4(4) . . ?
C2 Dy1 As1 93.3(3) . . ?
C2 Dy1 As3 83.8(3) . . ?
C2 Dy1 C1 30.7(4) . . ?
C2 Dy1 C4 50.7(5) . . ?
C2 Dy1 C5 50.6(4) . . ?
C2 Dy1 C7 154.5(5) . . ?
C2 Dy1 C10 127.7(4) . . ?
C2 Dy1 C11 131.5(5) . . ?
C3 Dy1 As1 124.1(4) . . ?
C3 Dy1 As3 82.0(4) . . ?
C3 Dy1 C1 51.1(5) . . ?
C3 Dy1 C2 30.8(5) . . ?
C3 Dy1 C4 31.1(5) . . ?
C3 Dy1 C5 51.2(5) . . ?
C3 Dy1 C7 125.4(5) . . ?
C3 Dy1 C8 152.4(5) . . ?
C3 Dy1 C10 105.6(5) . . ?
C3 Dy1 C11 101.0(5) . . ?
C4 Dy1 As1 129.5(3) . . ?
C4 Dy1 As3 110.3(4) . . ?
C4 Dy1 C1 50.7(5) . . ?
C4 Dy1 C5 30.9(5) . . ?
C4 Dy1 C7 115.4(5) . . ?
C4 Dy1 C10 77.9(5) . . ?
C5 Dy1 As1 100.3(3) . . ?
C5 Dy1 As3 131.8(3) . . ?
C7 Dy1 As1 109.6(4) . . ?
C7 Dy1 As3 82.5(4) . . ?
C7 Dy1 C1 161.5(5) . . ?
C7 Dy1 C5 131.2(5) . . ?
C7 Dy1 C10 51.2(5) . . ?
C8 Dy1 As1 83.3(4) . . ?
C8 Dy1 As3 99.9(4) . . ?
C8 Dy1 C1 144.7(5) . . ?
C8 Dy1 C2 175.2(5) . . ?
C8 Dy1 C4 129.7(5) . . ?
C8 Dy1 C5 126.6(5) . . ?
C8 Dy1 C7 30.1(5) . . ?
C8 Dy1 C10 51.9(5) . . ?
C8 Dy1 C11 51.3(5) . . ?
C9 Dy1 As1 87.0(4) . . ?
C9 Dy1 As3 130.2(4) . . ?
C9 Dy1 C1 116.7(5) . . ?
C9 Dy1 C2 145.7(5) . . ?
C9 Dy1 C3 135.0(5) . . ?
C9 Dy1 C4 104.6(5) . . ?
C9 Dy1 C5 95.6(5) . . ?
C9 Dy1 C7 50.3(5) . . ?
C9 Dy1 C8 31.1(5) . . ?
C9 Dy1 C10 31.4(5) . . ?
C9 Dy1 C11 51.6(5) . . ?
C10 Dy1 As1 116.9(3) . . ?
C10 Dy1 As3 128.7(3) . . ?
C10 Dy1 C1 110.5(4) . . ?
C10 Dy1 C5 81.1(4) . . ?
C11 Dy1 As1 134.2(3) . . ?
C11 Dy1 As3 97.1(3) . . ?
C11 Dy1 C1 132.2(5) . . ?
C11 Dy1 C4 84.9(5) . . ?
C11 Dy1 C5 102.2(5) . . ?
C11 Dy1 C7 30.9(5) . . ?
C11 Dy1 C10 31.7(4) . . ?
As2 Dy2 As1 89.46(7) . . ?
C13 Dy2 As1 112.6(3) . . ?
C13 Dy2 As2 79.6(3) . . ?
C13 Dy2 C17 30.6(4) . . ?
C14 Dy2 As1 84.4(3) . . ?
C14 Dy2 As2 92.2(3) . . ?
C14 Dy2 C13 31.3(4) . . ?
C14 Dy2 C15 31.4(4) . . ?
C14 Dy2 C16 51.1(5) . . ?
C14 Dy2 C17 51.4(4) . . ?
C14 Dy2 C19 153.9(5) . . ?
C14 Dy2 C20 174.2(6) . . ?
C14 Dy2 C21 143.5(5) . . ?
C14 Dy2 C22 127.0(5) . . ?
C14 Dy2 C23 130.0(5) . . ?
C15 Dy2 As1 85.5(3) . . ?
C15 Dy2 As2 123.6(3) . . ?
C15 Dy2 C13 51.9(5) . . ?
C15 Dy2 C16 31.4(5) . . ?
C15 Dy2 C17 52.0(5) . . ?
C15 Dy2 C19 125.2(5) . . ?
C15 Dy2 C20 150.1(5) . . ?
C15 Dy2 C21 129.2(6) . . ?
C15 Dy2 C22 101.6(5) . . ?
C15 Dy2 C23 98.6(5) . . ?
C16 Dy2 As1 115.1(4) . . ?
C16 Dy2 As2 129.5(4) . . ?
C16 Dy2 C13 50.7(5) . . ?
C16 Dy2 C17 30.8(5) . . ?
C16 Dy2 C19 117.3(5) . . ?
C16 Dy2 C20 126.8(5) . . ?
C16 Dy2 C21 99.1(6) . . ?
C16 Dy2 C22 75.9(5) . . ?
C16 Dy2 C23 85.9(5) . . ?
C17 Dy2 As1 134.6(3) . . ?
C17 Dy2 As2 100.8(4) . . ?
C19 Dy2 As1 81.3(4) . . ?
C19 Dy2 As2 109.3(4) . . ?
C19 Dy2 C13 164.0(5) . . ?
C19 Dy2 C17 133.5(5) . . ?
C20 Dy2 As1 101.0(4) . . ?
C20 Dy2 As2 85.9(4) . . ?
C20 Dy2 C13 143.0(5) . . ?
C20 Dy2 C17 123.6(5) . . ?
C20 Dy2 C19 30.8(5) . . ?
C20 Dy2 C21 31.6(6) . . ?
C20 Dy2 C22 51.0(5) . . ?
C20 Dy2 C23 52.0(5) . . ?
C21 Dy2 As1 131.5(4) . . ?
C21 Dy2 As2 94.3(5) . . ?
C21 Dy2 C13 115.6(5) . . ?
C21 Dy2 C17 92.1(5) . . ?
C21 Dy2 C19 51.9(5) . . ?
C21 Dy2 C23 52.8(6) . . ?
C22 Dy2 As1 126.2(5) . . ?
C22 Dy2 As2 125.2(5) . . ?
C22 Dy2 C13 113.1(5) . . ?
C22 Dy2 C17 82.8(5) . . ?
C22 Dy2 C19 50.9(5) . . ?
C22 Dy2 C21 31.2(6) . . ?
C22 Dy2 C23 31.4(6) . . ?
C23 Dy2 As1 94.9(4) . . ?
C23 Dy2 As2 137.8(4) . . ?
C23 Dy2 C13 135.0(5) . . ?
C23 Dy2 C17 105.5(5) . . ?
C23 Dy2 C19 31.3(5) . . ?
As3 Dy3 As2 96.40(6) . . ?
C25 Dy3 As2 112.9(3) . . ?
C25 Dy3 As3 76.3(3) . . ?
C26 Dy3 As2 84.8(3) . . ?
C26 Dy3 As3 91.6(3) . . ?
C26 Dy3 C25 31.0(5) . . ?
C26 Dy3 C27 30.7(4) . . ?
C26 Dy3 C28 50.8(4) . . ?
C26 Dy3 C29 51.1(4) . . ?
C26 Dy3 C31 153.8(5) . . ?
C26 Dy3 C32 174.5(6) . . ?
C26 Dy3 C33 144.0(5) . . ?
C27 Dy3 As2 85.4(3) . . ?
C27 Dy3 As3 122.2(3) . . ?
C27 Dy3 C25 51.1(5) . . ?
C27 Dy3 C28 31.2(5) . . ?
C27 Dy3 C29 51.2(5) . . ?
C27 Dy3 C31 125.6(5) . . ?
C27 Dy3 C32 150.5(5) . . ?
C27 Dy3 C33 129.6(5) . . ?
C28 Dy3 As2 114.6(4) . . ?
C28 Dy3 As3 125.1(4) . . ?
C28 Dy3 C25 50.6(5) . . ?
C28 Dy3 C29 30.5(5) . . ?
C28 Dy3 C31 117.1(5) . . ?
C28 Dy3 C32 127.1(5) . . ?
C28 Dy3 C33 99.6(5) . . ?
C29 Dy3 As2 134.4(3) . . ?
C29 Dy3 As3 96.0(4) . . ?
C29 Dy3 C25 30.9(5) . . ?
C31 Dy3 As2 80.8(4) . . ?
C31 Dy3 As3 111.6(4) . . ?
C31 Dy3 C25 164.0(5) . . ?
C31 Dy3 C29 133.2(5) . . ?
C32 Dy3 As2 100.4(5) . . ?
C32 Dy3 As3 86.2(4) . . ?
C32 Dy3 C25 143.6(6) . . ?
C32 Dy3 C29 124.1(5) . . ?
C32 Dy3 C31 30.6(5) . . ?
C33 Dy3 As2 130.4(4) . . ?
C33 Dy3 As3 91.6(4) . . ?
C33 Dy3 C25 116.6(5) . . ?
C33 Dy3 C29 92.9(5) . . ?
C33 Dy3 C31 51.1(5) . . ?
C33 Dy3 C32 31.3(6) . . ?
C34 Dy3 As2 125.8(3) . . ?
C34 Dy3 As3 120.9(3) . . ?
C34 Dy3 C25 113.3(5) . . ?
C34 Dy3 C26 127.2(4) . . ?
C34 Dy3 C27 102.6(5) . . ?
C34 Dy3 C28 76.5(5) . . ?
C34 Dy3 C29 82.8(5) . . ?
C34 Dy3 C31 50.8(5) . . ?
C34 Dy3 C32 50.7(5) . . ?
C34 Dy3 C33 30.3(5) . . ?
C35 Dy3 As2 94.5(4) . . ?
C35 Dy3 As3 136.9(3) . . ?
C35 Dy3 C25 135.4(5) . . ?
C35 Dy3 C26 130.9(4) . . ?
C35 Dy3 C27 100.2(4) . . ?
C35 Dy3 C28 86.6(5) . . ?
C35 Dy3 C29 105.5(5) . . ?
C35 Dy3 C31 30.5(5) . . ?
C35 Dy3 C32 50.8(5) . . ?
C35 Dy3 C33 51.2(5) . . ?
C35 Dy3 C34 31.4(5) . . ?
Dy2 As1 Dy1 135.05(6) . . ?
C37 As1 Dy1 110.3(4) . . ?
C37 As1 Dy2 114.6(4) . . ?
Dy2 As2 Dy3 134.97(6) . . ?
C46 As2 Dy2 111.8(4) . . ?
C46 As2 Dy3 113.2(4) . . ?
Dy3 As3 Dy1 129.71(6) . . ?
C55 As3 Dy1 113.4(4) . . ?
C55 As3 Dy3 113.7(4) . . ?
Dy1 C1 H1 117.7 . . ?
C2 C1 Dy1 72.8(8) . . ?
C2 C1 H1 126.1 . . ?
C2 C1 C5 107.9(13) . . ?
C5 C1 Dy1 75.4(7) . . ?
C5 C1 H1 126.1 . . ?
Dy1 C2 H2 115.9 . . ?
C1 C2 Dy1 76.5(8) . . ?
C1 C2 H2 125.4 . . ?
C3 C2 Dy1 74.2(8) . . ?
C3 C2 C1 109.2(13) . . ?
C3 C2 H2 125.4 . . ?
Dy1 C3 H3 115.3 . . ?
C2 C3 Dy1 75.0(8) . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.4(13) . . ?
C4 C3 Dy1 75.7(8) . . ?
C4 C3 H3 126.3 . . ?
Dy1 C4 H4 116.7 . . ?
C3 C4 Dy1 73.3(8) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.4(13) . . ?
C5 C4 Dy1 76.3(8) . . ?
C5 C4 H4 125.8 . . ?
C1 C5 Dy1 74.1(7) . . ?
C1 C5 C4 107.1(13) . . ?
C1 C5 C6 127.5(15) . . ?
C4 C5 Dy1 72.9(8) . . ?
C4 C5 C6 125.1(15) . . ?
C6 C5 Dy1 122.7(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Dy1 C7 H7 119.4 . . ?
C8 C7 Dy1 73.5(9) . . ?
C8 C7 H7 124.9 . . ?
C8 C7 C11 110.2(15) . . ?
C11 C7 Dy1 73.9(8) . . ?
C11 C7 H7 124.9 . . ?
Dy1 C8 H8 115.8 . . ?
C7 C8 Dy1 76.5(9) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.8(15) . . ?
C9 C8 Dy1 73.8(8) . . ?
C9 C8 H8 126.1 . . ?
Dy1 C9 H9 115.2 . . ?
C8 C9 Dy1 75.2(8) . . ?
C8 C9 H9 125.2 . . ?
C8 C9 C10 109.7(14) . . ?
C10 C9 Dy1 76.4(8) . . ?
C10 C9 H9 125.2 . . ?
Dy1 C10 H10 119.1 . . ?
C9 C10 Dy1 72.1(8) . . ?
C9 C10 H10 127.4 . . ?
C9 C10 C11 105.2(14) . . ?
C11 C10 Dy1 73.5(8) . . ?
C11 C10 H10 127.4 . . ?
C7 C11 Dy1 75.2(8) . . ?
C7 C11 C10 107.0(14) . . ?
C7 C11 C12 126.1(16) . . ?
C10 C11 Dy1 74.7(8) . . ?
C10 C11 C12 126.7(16) . . ?
C12 C11 Dy1 119.5(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Dy2 C13 H13 118.5 . . ?
C14 C13 Dy2 72.6(7) . . ?
C14 C13 H13 125.9 . . ?
C17 C13 Dy2 74.9(8) . . ?
C17 C13 H13 125.9 . . ?
C17 C13 C14 108.2(14) . . ?
Dy2 C14 H14 115.6 . . ?
C13 C14 Dy2 76.1(7) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 Dy2 74.8(8) . . ?
C15 C14 C13 108.9(13) . . ?
C15 C14 H14 125.5 . . ?
Dy2 C15 H15 117.0 . . ?
C14 C15 Dy2 73.8(8) . . ?
C14 C15 H15 127.2 . . ?
C14 C15 C16 105.6(14) . . ?
C16 C15 Dy2 74.3(8) . . ?
C16 C15 H15 127.2 . . ?
Dy2 C16 H16 116.5 . . ?
C15 C16 Dy2 74.3(8) . . ?
C15 C16 H16 124.8 . . ?
C17 C16 Dy2 76.1(8) . . ?
C17 C16 C15 110.3(14) . . ?
C17 C16 H16 124.8 . . ?
C13 C17 Dy2 74.4(8) . . ?
C13 C17 C16 107.0(14) . . ?
C13 C17 C18 125.1(16) . . ?
C16 C17 Dy2 73.0(8) . . ?
C16 C17 C18 127.6(15) . . ?
C18 C17 Dy2 123.1(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Dy2 C19 H19 118.1 . . ?
C20 C19 Dy2 74.2(9) . . ?
C20 C19 H19 125.2 . . ?
C20 C19 C23 109.5(16) . . ?
C23 C19 Dy2 74.3(9) . . ?
C23 C19 H19 125.2 . . ?
Dy2 C20 H20 117.0 . . ?
C19 C20 Dy2 75.0(9) . . ?
C19 C20 H20 125.5 . . ?
C19 C20 C21 109.0(16) . . ?
C21 C20 Dy2 74.4(9) . . ?
C21 C20 H20 125.5 . . ?
Dy2 C21 H21 116.7 . . ?
C20 C21 Dy2 74.0(9) . . ?
C20 C21 H21 127.3 . . ?
C22 C21 Dy2 74.4(9) . . ?
C22 C21 C20 105.4(17) . . ?
C22 C21 H21 127.3 . . ?
Dy2 C22 H22 118.2 . . ?
C21 C22 Dy2 74.4(9) . . ?
C21 C22 H22 124.5 . . ?
C21 C22 C23 110.9(15) . . ?
C23 C22 Dy2 74.5(9) . . ?
C23 C22 H22 124.5 . . ?
C19 C23 Dy2 74.4(9) . . ?
C19 C23 C22 105.1(15) . . ?
C19 C23 C24 128(2) . . ?
C22 C23 Dy2 74.1(10) . . ?
C22 C23 C24 127.1(18) . . ?
C24 C23 Dy2 116.4(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Dy3 C25 H25 118.3 . . ?
C26 C25 Dy3 73.0(8) . . ?
C26 C25 H25 126.4 . . ?
C26 C25 C29 107.3(14) . . ?
C29 C25 Dy3 74.4(9) . . ?
C29 C25 H25 126.4 . . ?
Dy3 C26 H26 115.8 . . ?
C25 C26 Dy3 76.0(8) . . ?
C25 C26 H26 125.6 . . ?
C27 C26 Dy3 74.7(8) . . ?
C27 C26 C25 108.9(13) . . ?
C27 C26 H26 125.6 . . ?
Dy3 C27 H27 116.4 . . ?
C26 C27 Dy3 74.6(7) . . ?
C26 C27 H27 126.4 . . ?
C26 C27 C28 107.2(13) . . ?
C28 C27 Dy3 74.7(7) . . ?
C28 C27 H27 126.4 . . ?
Dy3 C28 H28 116.7 . . ?
C27 C28 Dy3 74.1(7) . . ?
C27 C28 H28 125.5 . . ?
C29 C28 Dy3 75.7(8) . . ?
C29 C28 C27 109.0(13) . . ?
C29 C28 H28 125.5 . . ?
C25 C29 Dy3 74.8(8) . . ?
C25 C29 C30 127.3(17) . . ?
C28 C29 Dy3 73.8(8) . . ?
C28 C29 C25 107.6(14) . . ?
C28 C29 C30 125.0(16) . . ?
C30 C29 Dy3 119.3(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Dy3 C31 H31 118.6 . . ?
C32 C31 Dy3 74.6(10) . . ?
C32 C31 H31 125.9 . . ?
C35 C31 Dy3 72.8(8) . . ?
C35 C31 H31 125.9 . . ?
C35 C31 C32 108.2(16) . . ?
Dy3 C32 H32 117.0 . . ?
C31 C32 Dy3 74.8(9) . . ?
C31 C32 H32 126.1 . . ?
C31 C32 C33 107.8(15) . . ?
C33 C32 Dy3 74.2(9) . . ?
C33 C32 H32 126.1 . . ?
Dy3 C33 H33 117.7 . . ?
C32 C33 Dy3 74.5(9) . . ?
C32 C33 H33 126.5 . . ?
C34 C33 Dy3 73.3(8) . . ?
C34 C33 C32 106.9(16) . . ?
C34 C33 H33 126.5 . . ?
Dy3 C34 H34 115.9 . . ?
C33 C34 Dy3 76.4(9) . . ?
C33 C34 H34 125.3 . . ?
C33 C34 C35 109.4(14) . . ?
C35 C34 Dy3 74.3(8) . . ?
C35 C34 H34 125.3 . . ?
C31 C35 Dy3 76.7(9) . . ?
C31 C35 C34 107.7(15) . . ?
C31 C35 C36 126.5(16) . . ?
C34 C35 Dy3 74.4(8) . . ?
C34 C35 C36 125.8(14) . . ?
C36 C35 Dy3 117.0(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 As1 121.2(12) . . ?
C38 C37 C42 118.2(14) . . ?
C42 C37 As1 120.6(12) . . ?
C37 C38 C43 121.5(16) . . ?
C39 C38 C37 120.8(15) . . ?
C39 C38 C43 117.7(17) . . ?
C38 C39 H39 118.8 . . ?
C38 C39 C40 122.4(16) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C41 118.3(17) . . ?
C39 C40 C44 120(2) . . ?
C41 C40 C44 122(2) . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C42 122.9(17) . . ?
C42 C41 H41 118.6 . . ?
C37 C42 C45 118(2) . . ?
C41 C42 C37 117.5(15) . . ?
C41 C42 C45 124(2) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 As2 120.7(12) . . ?
C51 C46 As2 120.2(12) . . ?
C51 C46 C47 119.1(14) . . ?
C46 C47 C48 117.8(16) . . ?
C46 C47 C52 123.1(18) . . ?
C48 C47 C52 119.2(18) . . ?
C47 C48 H48 117.9 . . ?
C49 C48 C47 124.3(18) . . ?
C49 C48 H48 117.9 . . ?
C48 C49 C50 115.5(18) . . ?
C48 C49 C53 117(2) . . ?
C50 C49 C53 127(2) . . ?
C49 C50 H50 117.2 . . ?
C49 C50 C51 125.7(16) . . ?
C51 C50 H50 117.2 . . ?
C46 C51 C50 117.6(14) . . ?
C46 C51 C54 119.0(18) . . ?
C50 C51 C54 123.3(17) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 As3 121.1(12) . . ?
C60 C55 As3 119.1(11) . . ?
C60 C55 C56 119.8(13) . . ?
C55 C56 C61 123.1(16) . . ?
C57 C56 C55 119.4(14) . . ?
C57 C56 C61 117.5(17) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 C56 122.3(15) . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C59 117.1(14) . . ?
C57 C58 C62 121.9(17) . . ?
C59 C58 C62 120.9(17) . . ?
C58 C59 H59 118.1 . . ?
C58 C59 C60 123.9(15) . . ?
C60 C59 H59 118.1 . . ?
C55 C60 C63 119.3(15) . . ?
C59 C60 C55 117.5(14) . . ?
C59 C60 C63 123.2(16) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C69 120(2) . . ?
C69 C64 H64 120.1 . . ?
C64 C65 H65 120.5 . . ?
C64 C65 C66 119(3) . . ?
C66 C65 H65 120.5 . . ?
C65 C66 H66 118.4 . . ?
C67 C66 C65 123(2) . . ?
C67 C66 H66 118.4 . . ?
C66 C67 H67 121.7 . . ?
C66 C67 C68 117(3) . . ?
C68 C67 H67 121.7 . . ?
C67 C68 H68 118.3 . . ?
C67 C68 C69 123(2) . . ?
C69 C68 H68 118.3 . . ?
C64 C69 C70 123(2) . . ?
C68 C69 C64 118.0(18) . . ?
C68 C69 C70 119(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 C1 C2 C3 -67.6(10) . . . . ?
Dy1 C1 C5 C4 65.9(9) . . . . ?
Dy1 C1 C5 C6 -119.3(14) . . . . ?
Dy1 C2 C3 C4 -69.3(10) . . . . ?
Dy1 C3 C4 C5 -68.8(10) . . . . ?
Dy1 C4 C5 C1 -66.8(9) . . . . ?
Dy1 C4 C5 C6 118.3(14) . . . . ?
Dy1 C7 C8 C9 -67.7(10) . . . . ?
Dy1 C7 C11 C10 68.6(9) . . . . ?
Dy1 C7 C11 C12 -116.0(15) . . . . ?
Dy1 C8 C9 C10 -69.4(9) . . . . ?
Dy1 C9 C10 C11 -66.6(9) . . . . ?
Dy1 C10 C11 C7 -68.9(9) . . . . ?
Dy1 C10 C11 C12 115.7(15) . . . . ?
Dy2 C13 C14 C15 -68.3(9) . . . . ?
Dy2 C13 C17 C16 66.3(10) . . . . ?
Dy2 C13 C17 C18 -119.8(15) . . . . ?
Dy2 C14 C15 C16 -68.1(9) . . . . ?
Dy2 C15 C16 C17 -68.3(11) . . . . ?
Dy2 C16 C17 C13 -67.2(10) . . . . ?
Dy2 C16 C17 C18 119.1(15) . . . . ?
Dy2 C19 C20 C21 -67.3(11) . . . . ?
Dy2 C19 C23 C22 68.2(11) . . . . ?
Dy2 C19 C23 C24 -111.5(16) . . . . ?
Dy2 C20 C21 C22 -68.3(11) . . . . ?
Dy2 C21 C22 C23 -66.2(11) . . . . ?
Dy2 C22 C23 C19 -68.4(10) . . . . ?
Dy2 C22 C23 C24 111.3(16) . . . . ?
Dy3 C25 C26 C27 -68.1(9) . . . . ?
Dy3 C25 C29 C28 67.1(10) . . . . ?
Dy3 C25 C29 C30 -115.4(16) . . . . ?
Dy3 C26 C27 C28 -68.2(9) . . . . ?
Dy3 C27 C28 C29 -68.3(10) . . . . ?
Dy3 C28 C29 C25 -67.7(10) . . . . ?
Dy3 C28 C29 C30 114.7(15) . . . . ?
Dy3 C31 C32 C33 -67.4(11) . . . . ?
Dy3 C31 C35 C34 68.5(9) . . . . ?
Dy3 C31 C35 C36 -113.9(14) . . . . ?
Dy3 C32 C33 C34 -66.7(10) . . . . ?
Dy3 C33 C34 C35 -67.6(10) . . . . ?
Dy3 C34 C35 C31 -70.1(10) . . . . ?
Dy3 C34 C35 C36 112.3(13) . . . . ?
As1 C37 C38 C39 178.0(11) . . . . ?
As1 C37 C38 C43 -2(2) . . . . ?
As1 C37 C42 C41 -177.8(13) . . . . ?
As1 C37 C42 C45 1(2) . . . . ?
As2 C46 C47 C48 180.0(12) . . . . ?
As2 C46 C47 C52 0(2) . . . . ?
As2 C46 C51 C50 178.3(13) . . . . ?
As2 C46 C51 C54 -4(2) . . . . ?
As3 C55 C56 C57 178.1(11) . . . . ?
As3 C55 C56 C61 -4(2) . . . . ?
As3 C55 C60 C59 -179.3(11) . . . . ?
As3 C55 C60 C63 -0.9(19) . . . . ?
C1 C2 C3 Dy1 69.1(10) . . . . ?
C1 C2 C3 C4 -0.2(17) . . . . ?
C2 C1 C5 Dy1 -66.1(9) . . . . ?
C2 C1 C5 C4 -0.2(15) . . . . ?
C2 C1 C5 C6 174.6(14) . . . . ?
C2 C3 C4 Dy1 68.9(10) . . . . ?
C2 C3 C4 C5 0.1(17) . . . . ?
C3 C4 C5 Dy1 66.8(10) . . . . ?
C3 C4 C5 C1 0.1(15) . . . . ?
C3 C4 C5 C6 -174.9(14) . . . . ?
C5 C1 C2 Dy1 67.9(9) . . . . ?
C5 C1 C2 C3 0.3(16) . . . . ?
C7 C8 C9 Dy1 69.6(10) . . . . ?
C7 C8 C9 C10 0.2(16) . . . . ?
C8 C7 C11 Dy1 -65.1(11) . . . . ?
C8 C7 C11 C10 3.5(16) . . . . ?
C8 C7 C11 C12 178.9(14) . . . . ?
C8 C9 C10 Dy1 68.5(10) . . . . ?
C8 C9 C10 C11 1.9(14) . . . . ?
C9 C10 C11 Dy1 65.7(8) . . . . ?
C9 C10 C11 C7 -3.2(14) . . . . ?
C9 C10 C11 C12 -178.6(14) . . . . ?
C11 C7 C8 Dy1 65.4(10) . . . . ?
C11 C7 C8 C9 -2.3(17) . . . . ?
C13 C14 C15 Dy2 69.2(9) . . . . ?
C13 C14 C15 C16 1.1(15) . . . . ?
C14 C13 C17 Dy2 -65.5(9) . . . . ?
C14 C13 C17 C16 0.8(15) . . . . ?
C14 C13 C17 C18 174.7(14) . . . . ?
C14 C15 C16 Dy2 67.7(9) . . . . ?
C14 C15 C16 C17 -0.6(16) . . . . ?
C15 C16 C17 Dy2 67.1(10) . . . . ?
C15 C16 C17 C13 -0.1(16) . . . . ?
C15 C16 C17 C18 -173.8(14) . . . . ?
C17 C13 C14 Dy2 67.1(9) . . . . ?
C17 C13 C14 C15 -1.2(15) . . . . ?
C19 C20 C21 Dy2 67.6(11) . . . . ?
C19 C20 C21 C22 -0.7(18) . . . . ?
C20 C19 C23 Dy2 -66.4(11) . . . . ?
C20 C19 C23 C22 1.8(17) . . . . ?
C20 C19 C23 C24 -177.9(15) . . . . ?
C20 C21 C22 Dy2 68.0(11) . . . . ?
C20 C21 C22 C23 1.9(18) . . . . ?
C21 C22 C23 Dy2 66.1(12) . . . . ?
C21 C22 C23 C19 -2.3(18) . . . . ?
C21 C22 C23 C24 177.5(15) . . . . ?
C23 C19 C20 Dy2 66.5(11) . . . . ?
C23 C19 C20 C21 -0.8(18) . . . . ?
C25 C26 C27 Dy3 69.0(10) . . . . ?
C25 C26 C27 C28 0.8(15) . . . . ?
C26 C25 C29 Dy3 -66.1(10) . . . . ?
C26 C25 C29 C28 1.0(16) . . . . ?
C26 C25 C29 C30 178.5(15) . . . . ?
C26 C27 C28 Dy3 68.1(9) . . . . ?
C26 C27 C28 C29 -0.1(15) . . . . ?
C27 C28 C29 Dy3 67.2(9) . . . . ?
C27 C28 C29 C25 -0.5(16) . . . . ?
C27 C28 C29 C30 -178.1(14) . . . . ?
C29 C25 C26 Dy3 67.0(10) . . . . ?
C29 C25 C26 C27 -1.1(16) . . . . ?
C31 C32 C33 Dy3 67.9(11) . . . . ?
C31 C32 C33 C34 1.2(17) . . . . ?
C32 C31 C35 Dy3 -66.8(11) . . . . ?
C32 C31 C35 C34 1.8(16) . . . . ?
C32 C31 C35 C36 179.4(13) . . . . ?
C32 C33 C34 Dy3 67.5(11) . . . . ?
C32 C33 C34 C35 -0.1(17) . . . . ?
C33 C34 C35 Dy3 69.1(10) . . . . ?
C33 C34 C35 C31 -1.0(16) . . . . ?
C33 C34 C35 C36 -178.6(13) . . . . ?
C35 C31 C32 Dy3 65.6(10) . . . . ?
C35 C31 C32 C33 -1.9(17) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C37 C42 C41 2(2) . . . . ?
C38 C37 C42 C45 -179.2(17) . . . . ?
C38 C39 C40 C41 2(3) . . . . ?
C38 C39 C40 C44 180.0(15) . . . . ?
C39 C40 C41 C42 -1(3) . . . . ?
C40 C41 C42 C37 0(3) . . . . ?
C40 C41 C42 C45 -179.1(19) . . . . ?
C42 C37 C38 C39 -2(2) . . . . ?
C42 C37 C38 C43 178.3(16) . . . . ?
C43 C38 C39 C40 180.0(16) . . . . ?
C44 C40 C41 C42 -179.7(18) . . . . ?
C46 C47 C48 C49 3(3) . . . . ?
C47 C46 C51 C50 0(2) . . . . ?
C47 C46 C51 C54 177.5(16) . . . . ?
C47 C48 C49 C50 -2(3) . . . . ?
C47 C48 C49 C53 177.2(19) . . . . ?
C48 C49 C50 C51 0(3) . . . . ?
C49 C50 C51 C46 1(3) . . . . ?
C49 C50 C51 C54 -176(2) . . . . ?
C51 C46 C47 C48 -2(2) . . . . ?
C51 C46 C47 C52 178.2(16) . . . . ?
C52 C47 C48 C49 -177(2) . . . . ?
C53 C49 C50 C51 -179(2) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C55 C60 C59 -2(2) . . . . ?
C56 C55 C60 C63 176.3(16) . . . . ?
C56 C57 C58 C59 0(2) . . . . ?
C56 C57 C58 C62 177.1(16) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C58 C59 C60 C55 3(2) . . . . ?
C58 C59 C60 C63 -175.9(16) . . . . ?
C60 C55 C56 C57 1(2) . . . . ?
C60 C55 C56 C61 178.7(15) . . . . ?
C61 C56 C57 C58 -177.9(16) . . . . ?
C62 C58 C59 C60 -178.5(15) . . . . ?
C64 C65 C66 C67 4(4) . . . . ?
C65 C64 C69 C68 -2(3) . . . . ?
C65 C64 C69 C70 -179(2) . . . . ?
C65 C66 C67 C68 -3(4) . . . . ?
C66 C67 C68 C69 0(4) . . . . ?
C67 C68 C69 C64 3(4) . . . . ?
C67 C68 C69 C70 180(2) . . . . ?
C69 C64 C65 C66 -2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_aral252_rered_xprep
_database_code_depnum_ccdc_archive 'CCDC 1403612'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        3-Dy
_chemical_formula_moiety         'C63 H75 As3 Dy3 Li, 2(C16 H32 Li O4), C4 H8 O'
_chemical_formula_sum            'C99 H147 As3 Dy3 Li3 O9'
_chemical_formula_weight         2214.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr7Zn1O32F8N1C200H200
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'
Li Li -0.0003 0.0001 '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'
As As 0.0499 2.0058 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.4510(4)
_cell_length_b                   15.8357(3)
_cell_length_c                   28.0477(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.470(2)
_cell_angle_gamma                90
_cell_volume                     9926.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43655
_cell_measurement_temperature    150.01(11)
_cell_measurement_theta_max      28.5580
_cell_measurement_theta_min      3.5480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4476
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            128160
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_temperature      150.01(11)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   47.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663   77.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   57.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   38.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -57.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega    6.00   79.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601 -129.0000  -22.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega    6.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   57.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega   18.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   57.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega  -11.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   77.0000 -120.0000 100
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0048440000
_diffrn_orient_matrix_UB_12      0.0017257000
_diffrn_orient_matrix_UB_13      0.0245977000
_diffrn_orient_matrix_UB_21      0.0313712000
_diffrn_orient_matrix_UB_22      0.0009293000
_diffrn_orient_matrix_UB_23      0.0062232000
_diffrn_orient_matrix_UB_31      -0.0004245000
_diffrn_orient_matrix_UB_32      0.0447523000
_diffrn_orient_matrix_UB_33      -0.0010631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15469
_reflns_number_total             17494
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         17494
_refine_ls_number_restraints     401
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0172P)²+22.8744P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C99
 1.48 with sigma of 0.02
 O9-C96
 1.48 with sigma of 0.02
 C96-C97
 1.53 with sigma of 0.02
 C99-C98
 1.53 with sigma of 0.02
 C98-C97
 1.6 with sigma of 0.02
 C99-C97
 2.38 with sigma of 0.02
 C98-C96
 2.38 with sigma of 0.02
 O9-C98
 2.35 with sigma of 0.02
 O9-C97
 2.35 with sigma of 0.02
 C86-C85
 1.6 with sigma of 0.02
 O9A-C99A
 1.48 with sigma of 0.02
 O9A-C96A
 1.48 with sigma of 0.02
 C99A-C98A
 1.53 with sigma of 0.02
 C96A-C97A
 1.53 with sigma of 0.02
 C97A-C98A
 1.6 with sigma of 0.02
 C99A-C97A
 2.38 with sigma of 0.02
 C96A-C98A
 2.38 with sigma of 0.02
 O9A-C98A
 2.35 with sigma of 0.02
 O9A-C97A
 2.35 with sigma of 0.02
 C87A-C85A
 2.4 with sigma of 0.02
 C86A-C84A
 2.4 with sigma of 0.02
 C87A-C86A
 1.5 with sigma of 0.02
 C84A-C85A
 1.5 with sigma of 0.02
 O6A-C85A
 2.4 with sigma of 0.02
 O6A-C86A
 2.4 with sigma of 0.02
3. Rigid bond restraints
 C80, O5, C83, C82, C81
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O8 \\sim C92 \\sim C93 \\sim C94 \\sim C95: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C80 \\sim O5 \\sim C83 \\sim C82 \\sim C81: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.02
C83A \\sim C82A \\sim C81A \\sim C80A \\sim O5A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C62) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 O9, C96, C97, C98, C99
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C88, C89, C90, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, C84, C85, C86, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9A, C96A, C97A, C98A, C99A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8A, C92A, C93A, C94A, C95A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6A, C84A, C85A, C86A, C87A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7A, C88A, C89A, C90A, C91A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C80, O5, C83, C82, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O9A)=Sof(C96A)=Sof(H96C)=Sof(H96D)=Sof(C97A)=Sof(H97C)=Sof(H97D)=
 Sof(C98A)=Sof(H98C)=Sof(H98D)=Sof(C99A)=Sof(H99C)=Sof(H99D)=1-FVAR(1)
 Sof(O9)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=
 Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=FVAR(1)
 Sof(O8A)=Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(C93A)=Sof(H93C)=Sof(H93D)=
 Sof(C94A)=Sof(H94C)=Sof(H94D)=Sof(C95A)=Sof(H95C)=Sof(H95D)=1-FVAR(2)
 Sof(O8)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=
 Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=FVAR(2)
 Sof(O7A)=Sof(C88A)=Sof(H88C)=Sof(H88D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=
 Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(C91A)=Sof(H91C)=Sof(H91D)=1-FVAR(3)
 Sof(O7)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=
 Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)=Sof(H91B)=FVAR(3)
 Sof(O6A)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C85A)=Sof(H85C)=Sof(H85D)=
 Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87C)=Sof(H87D)=1-FVAR(4)
 Sof(O6)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=FVAR(4)
 Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=
 Sof(H82C)=Sof(H82D)=Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(O5A)=1-FVAR(5)
 Sof(O5)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,
 H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
  C78(H78A,H78B), C79(H79A,H79B), C84(H84A,H84B), C84A(H84C,H84D), C85(H85A,
 H85B), C85A(H85C,H85D), C86(H86A,H86B), C86A(H86C,H86D), C87(H87A,H87B),
 C87A(H87C,H87D), C88(H88A,H88B), C88A(H88C,H88D), C89(H89A,H89B), C89A(H89C,
 H89D), C90(H90A,H90B), C90A(H90C,H90D), C91(H91A,H91B), C91A(H91C,H91D),
 C92(H92A,H92B), C92A(H92C,H92D), C93(H93A,H93B), C93A(H93C,H93D), C94(H94A,
 H94B), C94A(H94C,H94D), C95(H95A,H95B), C95A(H95C,H95D), C96(H96A,H96B),
 C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C96A(H96C,H96D), C97A(H97C,
 H97D), C98A(H98C,H98D), C99A(H99C,H99D), C80(H80A,H80B), C83(H83A,H83B),
 C81(H81A,H81B), C82(H82A,H82B), C80A(H80C,H80D), C81A(H81C,H81D), C82A(H82C,
 H82D), C83A(H83C,H83D)
7.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C2AA(H2AA), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C39(H39), C41(H41), C48(H48), C50(H50), C57(H57), C59(H59)
7.c Idealised Me refined as rotating group:
 C1AA(H1AA,H1AB,H1AC), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.16760(2) 0.30936(2) 0.84387(2) 0.03044(5) Uani 1 1 d . . . . .
Dy2 Dy 0.24487(2) 0.22036(2) 1.01953(2) 0.03178(5) Uani 1 1 d . . . . .
Dy3 Dy 0.37623(2) 0.15337(2) 0.87797(2) 0.02786(5) Uani 1 1 d . . . . .
As1 As 0.18879(2) 0.32918(3) 0.94560(2) 0.03378(10) Uani 1 1 d . . . . .
As2 As 0.35270(2) 0.19629(3) 0.97416(2) 0.02864(9) Uani 1 1 d . . . . .
As3 As 0.29044(2) 0.27172(2) 0.83581(2) 0.02786(9) Uani 1 1 d . . . . .
C0AA C 0.1498(2) 0.1426(3) 0.84485(17) 0.0437(11) Uani 1 1 d . . . . .
H0AA H 0.1821 0.1110 0.8582 0.052 Uiso 1 1 calc R . . . .
C1AA C 0.0060(2) 0.2621(4) 0.8483(2) 0.0807(19) Uani 1 1 d . . . . .
H1AA H 0.0154 0.3073 0.8705 0.121 Uiso 1 1 calc GR . . . .
H1AB H -0.0192 0.2218 0.8621 0.121 Uiso 1 1 calc GR . . . .
H1AC H -0.0144 0.2844 0.8193 0.121 Uiso 1 1 calc GR . . . .
C2AA C 0.10343(19) 0.1750(3) 0.86946(17) 0.0441(11) Uani 1 1 d . . . . .
H2AA H 0.0996 0.1684 0.9020 0.053 Uiso 1 1 calc R . . . .
C3 C 0.1392(2) 0.1660(3) 0.79660(17) 0.0533(13) Uani 1 1 d . . . . .
H3 H 0.1629 0.1530 0.7722 0.064 Uiso 1 1 calc R . . . .
C4 C 0.0853(2) 0.2133(3) 0.79205(17) 0.0539(13) Uani 1 1 d . . . . .
H4 H 0.0674 0.2366 0.7638 0.065 Uiso 1 1 calc R . . . .
C5 C 0.0637(2) 0.2191(3) 0.83676(17) 0.0502(12) Uani 1 1 d . . . . .
C7 C 0.1922(2) 0.4507(3) 0.79690(18) 0.0526(13) Uani 1 1 d . . . . .
H7 H 0.2312 0.4577 0.7890 0.063 Uiso 1 1 calc R . . . .
C8 C 0.1699(3) 0.4770(3) 0.83949(19) 0.0674(17) Uani 1 1 d . . . . .
H8 H 0.1917 0.5047 0.8647 0.081 Uiso 1 1 calc R . . . .
C9 C 0.1111(3) 0.4552(4) 0.8379(2) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.0860 0.4645 0.8620 0.097 Uiso 1 1 calc R . . . .
C10 C 0.0951(3) 0.4170(4) 0.7942(2) 0.0670(16) Uani 1 1 d . . . . .
H10 H 0.0571 0.3976 0.7837 0.080 Uiso 1 1 calc R . . . .
C11 C 0.1455(3) 0.4121(3) 0.76836(17) 0.0541(13) Uani 1 1 d . . . . .
C12 C 0.1497(3) 0.3756(4) 0.71938(19) 0.088(2) Uani 1 1 d . . . . .
H12A H 0.1903 0.3596 0.7161 0.132 Uiso 1 1 calc GR . . . .
H12B H 0.1370 0.4170 0.6956 0.132 Uiso 1 1 calc GR . . . .
H12C H 0.1243 0.3268 0.7152 0.132 Uiso 1 1 calc GR . . . .
C13 C 0.2327(2) 0.0522(3) 1.00328(16) 0.0441(11) Uani 1 1 d . . . . .
H13 H 0.2651 0.0243 0.9920 0.053 Uiso 1 1 calc R . . . .
C14 C 0.1866(2) 0.0923(3) 0.97485(18) 0.0442(11) Uani 1 1 d . . . . .
H14 H 0.1831 0.0958 0.9416 0.053 Uiso 1 1 calc R . . . .
C15 C 0.1466(2) 0.1260(3) 1.0050(2) 0.0622(15) Uani 1 1 d . . . . .
H15 H 0.1118 0.1560 0.9956 0.075 Uiso 1 1 calc R . . . .
C16 C 0.1686(3) 0.1061(4) 1.0518(2) 0.0765(19) Uani 1 1 d . . . . .
H16 H 0.1504 0.1205 1.0791 0.092 Uiso 1 1 calc R . . . .
C17 C 0.2223(3) 0.0612(3) 1.05145(19) 0.0626(15) Uani 1 1 d . . . . .
C18 C 0.2597(4) 0.0222(4) 1.0932(2) 0.117(3) Uani 1 1 d . . . . .
H18A H 0.3010 0.0215 1.0867 0.176 Uiso 1 1 calc GR . . . .
H18B H 0.2465 -0.0346 1.0980 0.176 Uiso 1 1 calc GR . . . .
H18C H 0.2557 0.0548 1.1216 0.176 Uiso 1 1 calc GR . . . .
C19 C 0.2468(3) 0.3631(3) 1.07025(16) 0.0644(17) Uani 1 1 d . . . . .
H19 H 0.2276 0.4099 1.0557 0.077 Uiso 1 1 calc R . . . .
C20 C 0.3063(3) 0.3416(3) 1.06810(16) 0.0594(15) Uani 1 1 d . . . . .
H20 H 0.3339 0.3714 1.0520 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3172(2) 0.2686(3) 1.09387(15) 0.0493(12) Uani 1 1 d . . . . .
H21 H 0.3537 0.2404 1.0981 0.059 Uiso 1 1 calc R . . . .
C22 C 0.2650(2) 0.2438(3) 1.11261(14) 0.0427(11) Uani 1 1 d . . . . .
H22 H 0.2611 0.1963 1.1315 0.051 Uiso 1 1 calc R . . . .
C23 C 0.2194(2) 0.3006(4) 1.09885(16) 0.0588(14) Uani 1 1 d . . . . .
C24 C 0.1566(3) 0.2998(5) 1.1134(2) 0.108(3) Uani 1 1 d . . . . .
H24A H 0.1294 0.3186 1.0871 0.162 Uiso 1 1 calc GR . . . .
H24B H 0.1541 0.3368 1.1402 0.162 Uiso 1 1 calc GR . . . .
H24C H 0.1463 0.2434 1.1221 0.162 Uiso 1 1 calc GR . . . .
C25 C 0.3886(2) -0.0150(3) 0.86425(16) 0.0430(11) Uani 1 1 d . . . . .
H25 H 0.4275 -0.0355 0.8649 0.052 Uiso 1 1 calc R . . . .
C26 C 0.3542(2) 0.0163(3) 0.82354(15) 0.0417(11) Uani 1 1 d . . . . .
H26 H 0.3664 0.0206 0.7929 0.050 Uiso 1 1 calc R . . . .
C27 C 0.2982(2) 0.0399(2) 0.83734(14) 0.0370(10) Uani 1 1 d . . . . .
H27 H 0.2664 0.0616 0.8174 0.044 Uiso 1 1 calc R . . . .
C28 C 0.29886(18) 0.0249(2) 0.88653(14) 0.0329(9) Uani 1 1 d . . . . .
H28 H 0.2676 0.0363 0.9051 0.039 Uiso 1 1 calc R . . . .
C29 C 0.3548(2) -0.0105(2) 0.90349(15) 0.0378(10) Uani 1 1 d . . . . .
C30 C 0.3737(2) -0.0434(3) 0.95258(16) 0.0491(12) Uani 1 1 d . . . . .
H30A H 0.4162 -0.0524 0.9559 0.074 Uiso 1 1 calc GR . . . .
H30B H 0.3536 -0.0957 0.9574 0.074 Uiso 1 1 calc GR . . . .
H30C H 0.3635 -0.0030 0.9760 0.074 Uiso 1 1 calc GR . . . .
C31 C 0.47776(18) 0.2424(3) 0.89605(17) 0.0422(10) Uani 1 1 d . U . . .
H31 H 0.4824 0.2728 0.9245 0.051 Uiso 1 1 calc R . . . .
C32 C 0.4533(2) 0.2717(4) 0.85249(18) 0.0528(12) Uani 1 1 d . U . . .
H32 H 0.4385 0.3261 0.8470 0.063 Uiso 1 1 calc R . . . .
C33 C 0.4534(2) 0.2112(4) 0.8188(2) 0.0640(14) Uani 1 1 d . U . . .
H33 H 0.4385 0.2166 0.7869 0.077 Uiso 1 1 calc R . . . .
C34 C 0.4791(2) 0.1407(3) 0.83954(19) 0.0533(12) Uani 1 1 d . U . . .
H34 H 0.4854 0.0902 0.8239 0.064 Uiso 1 1 calc R . . . .
C35 C 0.49476(19) 0.1573(3) 0.8895(2) 0.0554(12) Uani 1 1 d . U . . .
C36 C 0.5240(2) 0.1023(4) 0.9274(2) 0.0782(18) Uani 1 1 d . . . . .
H36A H 0.5300 0.1333 0.9568 0.117 Uiso 1 1 calc GR . . . .
H36B H 0.5619 0.0835 0.9182 0.117 Uiso 1 1 calc GR . . . .
H36C H 0.4990 0.0542 0.9317 0.117 Uiso 1 1 calc GR . . . .
C37 C 0.16379(17) 0.4374(2) 0.97184(13) 0.0290(8) Uani 1 1 d . . . . .
C38 C 0.10712(17) 0.4413(3) 0.99001(13) 0.0318(9) Uani 1 1 d . . . . .
C39 C 0.09021(18) 0.5132(3) 1.01348(14) 0.0357(10) Uani 1 1 d . . . . .
H39 H 0.0532 0.5138 1.0259 0.043 Uiso 1 1 calc R . . . .
C40 C 0.1262(2) 0.5840(3) 1.01916(14) 0.0384(10) Uani 1 1 d . . . . .
C41 C 0.1805(2) 0.5814(3) 0.99992(15) 0.0383(10) Uani 1 1 d . . . . .
H41 H 0.2050 0.6288 1.0024 0.046 Uiso 1 1 calc R . . . .
C42 C 0.19983(18) 0.5094(3) 0.97687(14) 0.0351(9) Uani 1 1 d . . . . .
C43 C 0.06506(19) 0.3671(3) 0.98597(17) 0.0456(11) Uani 1 1 d . . . . .
H43A H 0.0553 0.3534 0.9528 0.068 Uiso 1 1 calc GR . . . .
H43B H 0.0292 0.3812 1.0003 0.068 Uiso 1 1 calc GR . . . .
H43C H 0.0839 0.3194 1.0023 0.068 Uiso 1 1 calc GR . . . .
C44 C 0.1067(2) 0.6618(3) 1.04479(19) 0.0591(14) Uani 1 1 d . . . . .
H44A H 0.1413 0.6930 1.0575 0.089 Uiso 1 1 calc GR . . . .
H44B H 0.0839 0.6452 1.0705 0.089 Uiso 1 1 calc GR . . . .
H44C H 0.0824 0.6966 1.0227 0.089 Uiso 1 1 calc GR . . . .
C45 C 0.2619(2) 0.5114(3) 0.96056(18) 0.0503(12) Uani 1 1 d . . . . .
H45A H 0.2746 0.5690 0.9579 0.076 Uiso 1 1 calc GR . . . .
H45B H 0.2616 0.4843 0.9299 0.076 Uiso 1 1 calc GR . . . .
H45C H 0.2890 0.4823 0.9834 0.076 Uiso 1 1 calc GR . . . .
C46 C 0.42291(17) 0.2513(3) 1.00873(13) 0.0308(9) Uani 1 1 d . . . . .
C47 C 0.46025(18) 0.2034(3) 1.04198(14) 0.0346(9) Uani 1 1 d . . . . .
C48 C 0.51310(19) 0.2386(3) 1.06377(15) 0.0441(11) Uani 1 1 d . . . . .
H48 H 0.5370 0.2062 1.0857 0.053 Uiso 1 1 calc R . . . .
C49 C 0.5312(2) 0.3193(3) 1.05405(17) 0.0492(12) Uani 1 1 d . . . . .
C50 C 0.4939(2) 0.3669(3) 1.02225(16) 0.0484(12) Uani 1 1 d . . . . .
H50 H 0.5049 0.4219 1.0155 0.058 Uiso 1 1 calc R . . . .
C51 C 0.44056(19) 0.3352(3) 1.00020(15) 0.0376(10) Uani 1 1 d . . . . .
C52 C 0.4453(2) 0.1148(3) 1.05375(16) 0.0464(11) Uani 1 1 d . . . . .
H52A H 0.4494 0.0794 1.0265 0.070 Uiso 1 1 calc GR . . . .
H52B H 0.4049 0.1122 1.0621 0.070 Uiso 1 1 calc GR . . . .
H52C H 0.4721 0.0956 1.0803 0.070 Uiso 1 1 calc GR . . . .
C53 C 0.5905(2) 0.3549(4) 1.0767(2) 0.0788(18) Uani 1 1 d . . . . .
H53A H 0.5832 0.3905 1.1032 0.118 Uiso 1 1 calc GR . . . .
H53B H 0.6091 0.3874 1.0533 0.118 Uiso 1 1 calc GR . . . .
H53C H 0.6164 0.3093 1.0878 0.118 Uiso 1 1 calc GR . . . .
C54 C 0.4040(2) 0.3907(3) 0.96500(18) 0.0522(12) Uani 1 1 d . . . . .
H54A H 0.3649 0.3987 0.9755 0.078 Uiso 1 1 calc GR . . . .
H54B H 0.4004 0.3644 0.9340 0.078 Uiso 1 1 calc GR . . . .
H54C H 0.4233 0.4445 0.9631 0.078 Uiso 1 1 calc GR . . . .
C55 C 0.32723(18) 0.3405(2) 0.78814(13) 0.0302(9) Uani 1 1 d . . . . .
C56 C 0.33435(19) 0.3034(3) 0.74322(14) 0.0373(10) Uani 1 1 d . . . . .
C57 C 0.3616(2) 0.3492(3) 0.70910(15) 0.0541(13) Uani 1 1 d . . . . .
H57 H 0.3675 0.3234 0.6801 0.065 Uiso 1 1 calc R . . . .
C58 C 0.3802(3) 0.4318(4) 0.71664(16) 0.0662(17) Uani 1 1 d . . . . .
C59 C 0.3728(2) 0.4673(3) 0.76028(16) 0.0578(15) Uani 1 1 d . . . . .
H59 H 0.3854 0.5227 0.7661 0.069 Uiso 1 1 calc R . . . .
C60 C 0.3471(2) 0.4236(3) 0.79616(14) 0.0393(10) Uani 1 1 d . . . . .
C61 C 0.3128(2) 0.2153(3) 0.73114(14) 0.0439(11) Uani 1 1 d . . . . .
H61A H 0.3336 0.1760 0.7528 0.066 Uiso 1 1 calc GR . . . .
H61B H 0.3204 0.2020 0.6989 0.066 Uiso 1 1 calc GR . . . .
H61C H 0.2706 0.2118 0.7341 0.066 Uiso 1 1 calc GR . . . .
C62 C 0.4095(3) 0.4803(5) 0.6785(2) 0.104(3) Uani 1 1 d . U . . .
H62A H 0.3791 0.5058 0.6567 0.156 Uiso 1 1 calc GR . . . .
H62B H 0.4330 0.4424 0.6613 0.156 Uiso 1 1 calc GR . . . .
H62C H 0.4348 0.5235 0.6934 0.156 Uiso 1 1 calc GR . . . .
C63 C 0.3421(2) 0.4684(3) 0.84333(15) 0.0482(12) Uani 1 1 d . . . . .
H63A H 0.3039 0.4562 0.8545 0.072 Uiso 1 1 calc GR . . . .
H63B H 0.3459 0.5282 0.8389 0.072 Uiso 1 1 calc GR . . . .
H63C H 0.3734 0.4493 0.8665 0.072 Uiso 1 1 calc GR . . . .
Li1 Li 0.2962(3) 0.3160(4) 0.9232(2) 0.0317(14) Uani 1 1 d . . . . .
O0AA O 0.17269(15) -0.2208(2) 0.89770(13) 0.0571(9) Uani 1 1 d . . . . .
O2 O 0.07382(19) -0.1046(2) 0.85347(14) 0.0757(12) Uani 1 1 d . . . . .
O3 O 0.07356(14) -0.1552(2) 0.96229(12) 0.0534(8) Uani 1 1 d . . . . .
O4 O 0.04160(15) -0.2882(2) 0.87969(11) 0.0517(8) Uani 1 1 d . . . . .
C64 C 0.1912(2) -0.2980(3) 0.8773(2) 0.0586(14) Uani 1 1 d . . . . .
H64A H 0.1638 -0.3136 0.8499 0.070 Uiso 1 1 calc R . . . .
H64B H 0.1921 -0.3433 0.9007 0.070 Uiso 1 1 calc R . . . .
C65 C 0.2523(3) -0.2828(4) 0.8623(3) 0.093(2) Uani 1 1 d . . . . .
H65A H 0.2819 -0.3143 0.8825 0.111 Uiso 1 1 calc R . . . .
H65B H 0.2543 -0.3004 0.8294 0.111 Uiso 1 1 calc R . . . .
C66 C 0.2634(3) -0.1924(4) 0.8672(3) 0.098(2) Uani 1 1 d . . . . .
H66A H 0.2556 -0.1643 0.8365 0.117 Uiso 1 1 calc R . . . .
H66B H 0.3046 -0.1819 0.8794 0.117 Uiso 1 1 calc R . . . .
C67 C 0.2223(3) -0.1620(4) 0.9012(3) 0.087(2) Uani 1 1 d . . . . .
H67A H 0.2420 -0.1612 0.9335 0.104 Uiso 1 1 calc R . . . .
H67B H 0.2084 -0.1054 0.8928 0.104 Uiso 1 1 calc R . . . .
C68 C 0.1076(3) -0.0912(4) 0.8128(2) 0.0833(19) Uani 1 1 d . . . . .
H68A H 0.1240 -0.1440 0.8023 0.100 Uiso 1 1 calc R . . . .
H68B H 0.1400 -0.0517 0.8205 0.100 Uiso 1 1 calc R . . . .
C69 C 0.0637(3) -0.0567(4) 0.7758(2) 0.0822(19) Uani 1 1 d . . . . .
H69A H 0.0418 -0.1017 0.7585 0.099 Uiso 1 1 calc R . . . .
H69B H 0.0833 -0.0224 0.7533 0.099 Uiso 1 1 calc R . . . .
C70 C 0.0225(3) -0.0037(3) 0.8028(2) 0.0677(16) Uani 1 1 d . . . . .
H70A H -0.0184 -0.0072 0.7883 0.081 Uiso 1 1 calc R . . . .
H70B H 0.0349 0.0550 0.8038 0.081 Uiso 1 1 calc R . . . .
C71 C 0.0284(3) -0.0422(4) 0.8527(2) 0.0730(17) Uani 1 1 d . . . . .
H71A H 0.0392 0.0009 0.8766 0.088 Uiso 1 1 calc R . . . .
H71B H -0.0092 -0.0675 0.8596 0.088 Uiso 1 1 calc R . . . .
C72 C 0.1154(3) -0.1100(4) 0.9942(2) 0.089(2) Uani 1 1 d . . . . .
H72A H 0.1256 -0.0566 0.9801 0.107 Uiso 1 1 calc R . . . .
H72B H 0.1518 -0.1427 1.0010 0.107 Uiso 1 1 calc R . . . .
C73 C 0.0862(3) -0.0954(5) 1.0388(2) 0.092(2) Uani 1 1 d . . . . .
H73A H 0.1061 -0.1278 1.0650 0.111 Uiso 1 1 calc R . . . .
H73B H 0.0880 -0.0361 1.0474 0.111 Uiso 1 1 calc R . . . .
C74 C 0.0239(3) -0.1226(5) 1.0291(2) 0.090(2) Uani 1 1 d . . . . .
H74A H 0.0160 -0.1710 1.0488 0.108 Uiso 1 1 calc R . . . .
H74B H -0.0031 -0.0773 1.0360 0.108 Uiso 1 1 calc R . . . .
C75 C 0.0156(3) -0.1451(4) 0.9784(2) 0.0725(17) Uani 1 1 d . . . . .
H75A H -0.0070 -0.1972 0.9741 0.087 Uiso 1 1 calc R . . . .
H75B H -0.0063 -0.1009 0.9603 0.087 Uiso 1 1 calc R . . . .
C76 C 0.0415(2) -0.3668(3) 0.90536(17) 0.0507(12) Uani 1 1 d . . . . .
H76A H 0.0368 -0.3569 0.9389 0.061 Uiso 1 1 calc R . . . .
H76B H 0.0787 -0.3971 0.9030 0.061 Uiso 1 1 calc R . . . .
C77 C -0.0105(2) -0.4160(3) 0.88222(19) 0.0574(13) Uani 1 1 d . . . . .
H77A H -0.0472 -0.4023 0.8961 0.069 Uiso 1 1 calc R . . . .
H77B H -0.0034 -0.4764 0.8848 0.069 Uiso 1 1 calc R . . . .
C78 C -0.0125(3) -0.3867(4) 0.8312(2) 0.0674(16) Uani 1 1 d . . . . .
H78A H -0.0525 -0.3924 0.8151 0.081 Uiso 1 1 calc R . . . .
H78B H 0.0152 -0.4187 0.8137 0.081 Uiso 1 1 calc R . . . .
C79 C 0.0058(3) -0.2956(4) 0.83534(19) 0.0707(16) Uani 1 1 d . . . . .
H79A H 0.0284 -0.2796 0.8090 0.085 Uiso 1 1 calc R . . . .
H79B H -0.0292 -0.2595 0.8350 0.085 Uiso 1 1 calc R . . . .
Li2 Li 0.0909(4) -0.1919(5) 0.8997(3) 0.053(2) Uani 1 1 d . . . . .
O6 O 0.6548(9) 0.3025(10) 0.8910(5) 0.067(4) Uani 0.64(3) 1 d . U P A 1
O6A O 0.6521(19) 0.3144(16) 0.8928(9) 0.069(8) Uani 0.36(3) 1 d D U P A 2
O7 O 0.6033(3) 0.4751(5) 0.8549(3) 0.065(2) Uani 0.656(10) 1 d . U P A 1
O7A O 0.5964(7) 0.4606(8) 0.8291(6) 0.069(4) Uani 0.344(10) 1 d . U P A 2
O8 O 0.6062(4) 0.3397(6) 0.7770(3) 0.089(3) Uani 0.595(8) 1 d . U P A 1
O8A O 0.6371(6) 0.3007(7) 0.7845(4) 0.064(3) Uani 0.405(8) 1 d . U P A 2
C84 C 0.6681(11) 0.2225(11) 0.8977(6) 0.087(5) Uani 0.64(3) 1 d . U P A 1
H84A H 0.6972 0.2057 0.8762 0.104 Uiso 0.64(3) 1 calc R . P A 1
H84B H 0.6324 0.1885 0.8905 0.104 Uiso 0.64(3) 1 calc R . P A 1
C84A C 0.6488(18) 0.2143(16) 0.8845(8) 0.073(7) Uani 0.36(3) 1 d D U P A 2
H84C H 0.6081 0.1959 0.8753 0.088 Uiso 0.36(3) 1 calc R . P A 2
H84D H 0.6743 0.1966 0.8603 0.088 Uiso 0.36(3) 1 calc R . P A 2
C85 C 0.6923(7) 0.2078(11) 0.9469(6) 0.093(5) Uani 0.64(3) 1 d D U P A 1
H85A H 0.7339 0.2247 0.9524 0.111 Uiso 0.64(3) 1 calc R . P A 1
H85B H 0.6883 0.1492 0.9562 0.111 Uiso 0.64(3) 1 calc R . P A 1
C85A C 0.671(2) 0.1816(17) 0.9331(9) 0.165(17) Uani 0.36(3) 1 d D U P A 2
H85C H 0.6471 0.1339 0.9412 0.198 Uiso 0.36(3) 1 calc R . P A 2
H85D H 0.7123 0.1624 0.9327 0.198 Uiso 0.36(3) 1 calc R . P A 2
C86 C 0.6504(11) 0.2673(12) 0.9735(5) 0.089(5) Uani 0.64(3) 1 d D U P A 1
H86A H 0.6127 0.2401 0.9784 0.107 Uiso 0.64(3) 1 calc R . P A 1
H86B H 0.6696 0.2867 1.0039 0.107 Uiso 0.64(3) 1 calc R . P A 1
C86A C 0.6685(15) 0.2473(17) 0.9685(8) 0.072(6) Uani 0.36(3) 1 d D U P A 2
H86C H 0.7085 0.2640 0.9811 0.086 Uiso 0.36(3) 1 calc R . P A 2
H86D H 0.6471 0.2276 0.9948 0.086 Uiso 0.36(3) 1 calc R . P A 2
C87 C 0.6420(12) 0.3394(13) 0.9367(6) 0.088(6) Uani 0.64(3) 1 d . U P A 1
H87A H 0.6013 0.3608 0.9347 0.105 Uiso 0.64(3) 1 calc R . P A 1
H87B H 0.6693 0.3854 0.9455 0.105 Uiso 0.64(3) 1 calc R . P A 1
C87A C 0.6359(17) 0.3210(16) 0.9433(11) 0.063(6) Uani 0.36(3) 1 d D U P A 2
H87C H 0.5930 0.3161 0.9445 0.075 Uiso 0.36(3) 1 calc R . P A 2
H87D H 0.6494 0.3743 0.9576 0.075 Uiso 0.36(3) 1 calc R . P A 2
C88 C 0.5456(5) 0.4808(8) 0.8749(5) 0.102(4) Uani 0.656(10) 1 d . U P A 1
H88A H 0.5252 0.4267 0.8725 0.122 Uiso 0.656(10) 1 calc R . P A 1
H88B H 0.5513 0.4969 0.9084 0.122 Uiso 0.656(10) 1 calc R . P A 1
C88A C 0.5382(8) 0.4616(11) 0.8058(8) 0.089(7) Uani 0.344(10) 1 d . U P A 2
H88C H 0.5129 0.4217 0.8207 0.106 Uiso 0.344(10) 1 calc R . P A 2
H88D H 0.5388 0.4465 0.7723 0.106 Uiso 0.344(10) 1 calc R . P A 2
C89 C 0.5133(6) 0.5392(10) 0.8496(6) 0.109(4) Uani 0.656(10) 1 d . U P A 1
H89A H 0.4813 0.5608 0.8671 0.131 Uiso 0.656(10) 1 calc R . P A 1
H89B H 0.4964 0.5170 0.8190 0.131 Uiso 0.656(10) 1 calc R . P A 1
C89A C 0.5139(13) 0.5547(15) 0.8106(15) 0.134(12) Uani 0.344(10) 1 d . U P A 2
H89C H 0.5072 0.5812 0.7794 0.161 Uiso 0.344(10) 1 calc R . P A 2
H89D H 0.4765 0.5543 0.8253 0.161 Uiso 0.344(10) 1 calc R . P A 2
C90 C 0.5613(7) 0.6082(12) 0.8431(6) 0.090(4) Uani 0.656(10) 1 d . U P A 1
H90A H 0.5495 0.6447 0.8161 0.108 Uiso 0.656(10) 1 calc R . P A 1
H90B H 0.5693 0.6422 0.8718 0.108 Uiso 0.656(10) 1 calc R . P A 1
C90A C 0.552(2) 0.593(3) 0.836(2) 0.162(19) Uani 0.344(10) 1 d . U P A 2
H90C H 0.5335 0.6215 0.8611 0.194 Uiso 0.344(10) 1 calc R . P A 2
H90D H 0.5694 0.6359 0.8166 0.194 Uiso 0.344(10) 1 calc R . P A 2
C91 C 0.6147(5) 0.5536(7) 0.8340(4) 0.063(3) Uani 0.656(10) 1 d . U P A 1
H91A H 0.6178 0.5475 0.7999 0.076 Uiso 0.656(10) 1 calc R . P A 1
H91B H 0.6515 0.5780 0.8488 0.076 Uiso 0.656(10) 1 calc R . P A 1
C91A C 0.5999(15) 0.540(2) 0.8574(14) 0.143(17) Uani 0.344(10) 1 d . U P A 2
H91C H 0.5944 0.5292 0.8907 0.171 Uiso 0.344(10) 1 calc R . P A 2
H91D H 0.6384 0.5675 0.8557 0.171 Uiso 0.344(10) 1 calc R . P A 2
C92 C 0.5504(4) 0.3571(7) 0.7552(3) 0.073(3) Uani 0.595(8) 1 d . U P A 1
H92A H 0.5483 0.4157 0.7451 0.087 Uiso 0.595(8) 1 calc R . P A 1
H92B H 0.5206 0.3479 0.7775 0.087 Uiso 0.595(8) 1 calc R . P A 1
C92A C 0.6543(8) 0.3088(11) 0.7381(5) 0.069(4) Uani 0.405(8) 1 d . U P A 2
H92C H 0.6938 0.2846 0.7365 0.083 Uiso 0.405(8) 1 calc R . P A 2
H92D H 0.6559 0.3680 0.7294 0.083 Uiso 0.405(8) 1 calc R . P A 2
C93 C 0.5388(5) 0.3016(8) 0.7136(4) 0.081(3) Uani 0.595(8) 1 d . U P A 1
H93A H 0.5021 0.2701 0.7157 0.098 Uiso 0.595(8) 1 calc R . P A 1
H93B H 0.5348 0.3345 0.6843 0.098 Uiso 0.595(8) 1 calc R . P A 1
C93A C 0.6109(10) 0.2648(17) 0.7049(7) 0.108(8) Uani 0.405(8) 1 d . U P A 2
H93C H 0.6297 0.2189 0.6890 0.130 Uiso 0.405(8) 1 calc R . P A 2
H93D H 0.5926 0.3033 0.6808 0.130 Uiso 0.405(8) 1 calc R . P A 2
C94 C 0.5857(8) 0.2486(13) 0.7138(7) 0.117(4) Uani 0.595(8) 1 d . U P A 1
H94A H 0.6017 0.2494 0.6829 0.140 Uiso 0.595(8) 1 calc R . P A 1
H94B H 0.5733 0.1914 0.7203 0.140 Uiso 0.595(8) 1 calc R . P A 1
C94A C 0.5639(9) 0.2307(15) 0.7369(6) 0.099(7) Uani 0.405(8) 1 d . U P A 2
H94C H 0.5294 0.2678 0.7363 0.119 Uiso 0.405(8) 1 calc R . P A 2
H94D H 0.5507 0.1744 0.7272 0.119 Uiso 0.405(8) 1 calc R . P A 2
C95 C 0.6303(8) 0.2757(12) 0.7502(7) 0.127(4) Uani 0.595(8) 1 d . U P A 1
H95A H 0.6429 0.2286 0.7709 0.153 Uiso 0.595(8) 1 calc R . P A 1
H95B H 0.6650 0.2968 0.7357 0.153 Uiso 0.595(8) 1 calc R . P A 1
C95A C 0.5966(7) 0.2301(10) 0.7824(5) 0.077(5) Uani 0.405(8) 1 d . U P A 2
H95C H 0.6188 0.1778 0.7871 0.092 Uiso 0.405(8) 1 calc R . P A 2
H95D H 0.5697 0.2349 0.8073 0.092 Uiso 0.405(8) 1 calc R . P A 2
Li3 Li 0.6485(5) 0.3765(6) 0.8360(3) 0.065(2) Uani 1 1 d . . . . .
O9 O 0.1311(7) 0.7139(10) 0.7488(6) 0.085(5) Uani 0.391(13) 1 d D U P B 1
C96 C 0.1283(16) 0.6258(13) 0.7330(12) 0.138(12) Uani 0.391(13) 1 d D U P B 1
H96A H 0.0924 0.6154 0.7116 0.166 Uiso 0.391(13) 1 calc R . P B 1
H96B H 0.1288 0.5876 0.7600 0.166 Uiso 0.391(13) 1 calc R . P B 1
C97 C 0.1847(16) 0.6154(12) 0.7067(11) 0.175(13) Uani 0.391(13) 1 d D U P B 1
H97A H 0.1823 0.5670 0.6854 0.210 Uiso 0.391(13) 1 calc R . P B 1
H97B H 0.2208 0.6121 0.7285 0.210 Uiso 0.391(13) 1 calc R . P B 1
C98 C 0.1796(13) 0.7011(12) 0.6787(7) 0.127(9) Uani 0.391(13) 1 d D U P B 1
H98A H 0.2178 0.7167 0.6677 0.153 Uiso 0.391(13) 1 calc R . P B 1
H98B H 0.1500 0.6974 0.6513 0.153 Uiso 0.391(13) 1 calc R . P B 1
C99 C 0.1616(9) 0.7616(10) 0.7131(7) 0.093(6) Uani 0.391(13) 1 d D U P B 1
H99A H 0.1347 0.8030 0.6973 0.112 Uiso 0.391(13) 1 calc R . P B 1
H99B H 0.1963 0.7907 0.7284 0.112 Uiso 0.391(13) 1 calc R . P B 1
O9A O 0.1556(9) 0.7225(9) 0.7438(6) 0.149(6) Uani 0.609(13) 1 d D U P B 2
C96A C 0.1168(8) 0.6481(10) 0.7366(5) 0.101(5) Uani 0.609(13) 1 d D U P B 2
H96C H 0.0750 0.6640 0.7356 0.121 Uiso 0.609(13) 1 calc R . P B 2
H96D H 0.1256 0.6073 0.7622 0.121 Uiso 0.609(13) 1 calc R . P B 2
C97A C 0.1312(7) 0.6119(7) 0.6885(4) 0.107(5) Uani 0.609(13) 1 d D U P B 2
H97C H 0.1316 0.5507 0.6893 0.129 Uiso 0.609(13) 1 calc R . P B 2
H97D H 0.1022 0.6305 0.6629 0.129 Uiso 0.609(13) 1 calc R . P B 2
C98A C 0.1913(9) 0.6455(16) 0.6821(8) 0.197(11) Uani 0.609(13) 1 d D U P B 2
H98C H 0.2196 0.5998 0.6798 0.236 Uiso 0.609(13) 1 calc R . P B 2
H98D H 0.1903 0.6795 0.6533 0.236 Uiso 0.609(13) 1 calc R . P B 2
C99A C 0.2081(8) 0.6971(15) 0.7245(8) 0.202(10) Uani 0.609(13) 1 d D U P B 2
H99C H 0.2330 0.6646 0.7480 0.242 Uiso 0.609(13) 1 calc R . P B 2
H99D H 0.2305 0.7462 0.7158 0.242 Uiso 0.609(13) 1 calc R . P B 2
O5 O 0.730(2) 0.424(3) 0.8315(16) 0.088(6) Uani 0.34(2) 1 d . U P A 1
C80 C 0.7796(16) 0.414(3) 0.8614(15) 0.090(6) Uani 0.34(2) 1 d . U P A 1
H80A H 0.7853 0.3553 0.8702 0.108 Uiso 0.34(2) 1 calc R . P A 1
H80B H 0.7772 0.4472 0.8903 0.108 Uiso 0.34(2) 1 calc R . P A 1
C83 C 0.7431(10) 0.431(2) 0.7817(9) 0.091(6) Uani 0.34(2) 1 d . U P A 1
H83A H 0.7130 0.4632 0.7624 0.109 Uiso 0.34(2) 1 calc R . P A 1
H83B H 0.7483 0.3762 0.7671 0.109 Uiso 0.34(2) 1 calc R . P A 1
C81 C 0.8285(12) 0.444(2) 0.8356(11) 0.093(6) Uani 0.34(2) 1 d . U P A 1
H81A H 0.8517 0.4857 0.8543 0.112 Uiso 0.34(2) 1 calc R . P A 1
H81B H 0.8547 0.3968 0.8295 0.112 Uiso 0.34(2) 1 calc R . P A 1
C82 C 0.8028(11) 0.479(2) 0.7910(11) 0.094(6) Uani 0.34(2) 1 d . U P A 1
H82A H 0.8284 0.4700 0.7655 0.112 Uiso 0.34(2) 1 calc R . P A 1
H82B H 0.7960 0.5396 0.7942 0.112 Uiso 0.34(2) 1 calc R . P A 1
C80A C 0.7714(8) 0.4224(14) 0.8685(6) 0.065(3) Uani 0.66(2) 1 d . U P A 2
H80C H 0.7844 0.3681 0.8817 0.078 Uiso 0.66(2) 1 calc R . P A 2
H80D H 0.7532 0.4539 0.8930 0.078 Uiso 0.66(2) 1 calc R . P A 2
C81A C 0.8241(5) 0.4708(8) 0.8521(4) 0.067(2) Uani 0.66(2) 1 d . U P A 2
H81C H 0.8538 0.4329 0.8410 0.081 Uiso 0.66(2) 1 calc R . P A 2
H81D H 0.8429 0.5061 0.8776 0.081 Uiso 0.66(2) 1 calc R . P A 2
C82A C 0.7944(5) 0.5238(9) 0.8113(4) 0.073(3) Uani 0.66(2) 1 d . U P A 2
H82C H 0.7799 0.5768 0.8233 0.088 Uiso 0.66(2) 1 calc R . P A 2
H82D H 0.8222 0.5358 0.7878 0.088 Uiso 0.66(2) 1 calc R . P A 2
C83A C 0.7498(6) 0.4776(10) 0.7926(4) 0.076(3) Uani 0.66(2) 1 d . U P A 2
H83C H 0.7619 0.4496 0.7643 0.091 Uiso 0.66(2) 1 calc R . P A 2
H83D H 0.7164 0.5144 0.7825 0.091 Uiso 0.66(2) 1 calc R . P A 2
O5A O 0.7285(9) 0.4107(11) 0.8265(6) 0.066(3) Uani 0.66(2) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 As1 2.8647(4) . ?
Dy1 As3 2.8516(4) . ?
Dy1 C0AA 2.671(4) . ?
Dy1 C2AA 2.704(4) . ?
Dy1 C3 2.675(4) . ?
Dy1 C4 2.707(4) . ?
Dy1 C5 2.727(5) . ?
Dy1 C7 2.681(5) . ?
Dy1 C8 2.658(5) . ?
Dy1 C9 2.634(5) . ?
Dy1 C10 2.656(5) . ?
Dy1 C11 2.679(5) . ?
Dy2 As1 2.8908(5) . ?
Dy2 As2 2.8657(4) . ?
Dy2 C13 2.711(4) . ?
Dy2 C14 2.662(4) . ?
Dy2 C15 2.665(5) . ?
Dy2 C16 2.705(5) . ?
Dy2 C17 2.739(5) . ?
Dy2 C19 2.669(4) . ?
Dy2 C20 2.662(5) . ?
Dy2 C21 2.632(4) . ?
Dy2 C22 2.633(4) . ?
Dy2 C23 2.671(4) . ?
Dy3 As2 2.8795(4) . ?
Dy3 As3 2.8612(4) . ?
Dy3 C25 2.712(4) . ?
Dy3 C26 2.673(4) . ?
Dy3 C27 2.686(4) . ?
Dy3 C28 2.701(4) . ?
Dy3 C29 2.746(4) . ?
Dy3 C31 2.687(4) . ?
Dy3 C32 2.692(5) . ?
Dy3 C33 2.672(5) . ?
Dy3 C34 2.647(4) . ?
Dy3 C35 2.651(4) . ?
As1 C37 1.968(4) . ?
As1 Li1 2.557(7) . ?
As2 C46 1.973(4) . ?
As2 Li1 2.626(7) . ?
As3 C55 1.967(4) . ?
As3 Li1 2.542(6) . ?
C0AA H0AA 0.9300 . ?
C0AA C2AA 1.401(6) . ?
C0AA C3 1.402(7) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA C5 1.524(7) . ?
C2AA H2AA 0.9300 . ?
C2AA C5 1.403(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(7) . ?
C7 C11 1.398(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.402(8) . ?
C11 C12 1.502(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.398(6) . ?
C13 C17 1.400(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.400(8) . ?
C17 C18 1.508(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.386(8) . ?
C19 C23 1.447(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(6) . ?
C23 C24 1.503(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.406(6) . ?
C25 C29 1.396(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.399(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.416(6) . ?
C29 C30 1.495(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.372(6) . ?
C31 C35 1.418(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.345(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.360(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.437(7) . ?
C35 C36 1.478(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.416(5) . ?
C37 C42 1.398(6) . ?
C38 C39 1.387(5) . ?
C38 C43 1.504(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(6) . ?
C40 C41 1.380(6) . ?
C40 C44 1.512(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(6) . ?
C42 C45 1.508(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.414(5) . ?
C46 C51 1.413(6) . ?
C47 C48 1.398(6) . ?
C47 C52 1.488(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(7) . ?
C49 C50 1.387(7) . ?
C49 C53 1.528(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.388(6) . ?
C51 C54 1.506(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.413(5) . ?
C55 C60 1.400(6) . ?
C56 C57 1.388(6) . ?
C56 C61 1.504(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.383(7) . ?
C58 C59 1.372(7) . ?
C58 C62 1.516(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.391(6) . ?
C60 C63 1.515(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
O0AA C64 1.429(6) . ?
O0AA C67 1.447(6) . ?
O0AA Li2 1.897(9) . ?
O2 C68 1.444(7) . ?
O2 C71 1.420(6) . ?
O2 Li2 1.909(9) . ?
O3 C72 1.427(6) . ?
O3 C75 1.428(6) . ?
O3 Li2 1.925(9) . ?
O4 C76 1.438(5) . ?
O4 C79 1.420(6) . ?
O4 Li2 1.936(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.493(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.457(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.471(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.465(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.507(8) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.521(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.487(8) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.464(9) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.460(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.499(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.500(7) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.501(8) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
O6 C84 1.31(2) . ?
O6 C87 1.46(2) . ?
O6 Li3 1.931(15) . ?
O6A C84A 1.60(4) . ?
O6A C87A 1.50(4) . ?
O6A Li3 1.87(2) . ?
O7 C88 1.465(12) . ?
O7 C91 1.407(14) . ?
O7 Li3 1.961(13) . ?
O7A C88A 1.40(2) . ?
O7A C91A 1.49(3) . ?
O7A Li3 1.771(17) . ?
O8 C92 1.369(13) . ?
O8 C95 1.400(19) . ?
O8 Li3 1.919(12) . ?
O8A C92A 1.400(17) . ?
O8A C95A 1.438(16) . ?
O8A Li3 1.878(14) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.453(17) . ?
C84A H84C 0.9700 . ?
C84A H84D 0.9700 . ?
C84A C85A 1.500(17) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.568(14) . ?
C85A H85C 0.9700 . ?
C85A H85D 0.9700 . ?
C85A C86A 1.44(3) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.538(17) . ?
C86A H86C 0.9700 . ?
C86A H86D 0.9700 . ?
C86A C87A 1.516(18) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87A H87C 0.9700 . ?
C87A H87D 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.337(18) . ?
C88A H88C 0.9700 . ?
C88A H88D 0.9700 . ?
C88A C89A 1.58(3) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.56(2) . ?
C89A H89C 0.9700 . ?
C89A H89D 0.9700 . ?
C89A C90A 1.22(4) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.52(2) . ?
C90A H90C 0.9700 . ?
C90A H90D 0.9700 . ?
C90A C91A 1.44(5) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91A H91C 0.9700 . ?
C91A H91D 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.464(13) . ?
C92A H92C 0.9700 . ?
C92A H92D 0.9700 . ?
C92A C93A 1.46(2) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.35(2) . ?
C93A H93C 0.9700 . ?
C93A H93D 0.9700 . ?
C93A C94A 1.55(2) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.43(2) . ?
C94A H94C 0.9700 . ?
C94A H94D 0.9700 . ?
C94A C95A 1.41(2) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95A H95C 0.9700 . ?
C95A H95D 0.9700 . ?
Li3 O5 1.99(4) . ?
Li3 O5A 1.92(2) . ?
O9 C96 1.465(17) . ?
O9 C99 1.474(16) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.534(18) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.566(17) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.444(16) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
O9A C96A 1.469(14) . ?
O9A C99A 1.401(15) . ?
C96A H96C 0.9700 . ?
C96A H96D 0.9700 . ?
C96A C97A 1.529(13) . ?
C97A H97C 0.9700 . ?
C97A H97D 0.9700 . ?
C97A C98A 1.476(15) . ?
C98A H98C 0.9700 . ?
C98A H98D 0.9700 . ?
C98A C99A 1.462(15) . ?
C99A H99C 0.9700 . ?
C99A H99D 0.9700 . ?
O5 C80 1.34(7) . ?
O5 C83 1.46(5) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.45(4) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C82 1.55(3) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.44(3) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C80A H80C 0.9700 . ?
C80A H80D 0.9700 . ?
C80A C81A 1.52(2) . ?
C80A O5A 1.46(3) . ?
C81A H81C 0.9700 . ?
C81A H81D 0.9700 . ?
C81A C82A 1.522(13) . ?
C82A H82C 0.9700 . ?
C82A H82D 0.9700 . ?
C82A C83A 1.309(14) . ?
C83A H83C 0.9700 . ?
C83A H83D 0.9700 . ?
C83A O5A 1.53(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As3 Dy1 As1 91.822(13) . . ?
C0AA Dy1 As1 96.25(10) . . ?
C0AA Dy1 As3 86.61(10) . . ?
C0AA Dy1 C2AA 30.20(13) . . ?
C0AA Dy1 C3 30.40(14) . . ?
C0AA Dy1 C4 49.84(15) . . ?
C0AA Dy1 C5 49.84(14) . . ?
C0AA Dy1 C7 150.26(15) . . ?
C0AA Dy1 C11 126.28(15) . . ?
C2AA Dy1 As1 82.18(10) . . ?
C2AA Dy1 As3 113.60(10) . . ?
C2AA Dy1 C4 49.23(15) . . ?
C2AA Dy1 C5 29.94(14) . . ?
C3 Dy1 As1 126.56(11) . . ?
C3 Dy1 As3 88.29(11) . . ?
C3 Dy1 C2AA 49.91(15) . . ?
C3 Dy1 C4 30.54(15) . . ?
C3 Dy1 C5 49.99(15) . . ?
C3 Dy1 C7 121.02(16) . . ?
C3 Dy1 C11 96.08(16) . . ?
C4 Dy1 As1 129.53(11) . . ?
C4 Dy1 As3 117.11(11) . . ?
C4 Dy1 C5 29.65(14) . . ?
C5 Dy1 As1 100.95(10) . . ?
C5 Dy1 As3 135.39(11) . . ?
C7 Dy1 As1 112.06(11) . . ?
C7 Dy1 As3 83.67(11) . . ?
C7 Dy1 C2AA 157.95(14) . . ?
C7 Dy1 C4 111.53(16) . . ?
C7 Dy1 C5 128.03(15) . . ?
C8 Dy1 As1 86.25(12) . . ?
C8 Dy1 As3 100.48(16) . . ?
C8 Dy1 C0AA 172.44(18) . . ?
C8 Dy1 C2AA 144.20(19) . . ?
C8 Dy1 C3 146.02(16) . . ?
C8 Dy1 C4 123.48(18) . . ?
C8 Dy1 C5 122.70(19) . . ?
C8 Dy1 C7 30.43(16) . . ?
C8 Dy1 C11 50.21(15) . . ?
C9 Dy1 As1 90.02(15) . . ?
C9 Dy1 As3 129.96(18) . . ?
C9 Dy1 C0AA 142.8(2) . . ?
C9 Dy1 C2AA 116.2(2) . . ?
C9 Dy1 C3 128.5(2) . . ?
C9 Dy1 C4 99.1(2) . . ?
C9 Dy1 C5 92.9(2) . . ?
C9 Dy1 C7 50.0(2) . . ?
C9 Dy1 C8 29.82(19) . . ?
C9 Dy1 C10 30.30(18) . . ?
C9 Dy1 C11 50.60(18) . . ?
C10 Dy1 As1 119.13(14) . . ?
C10 Dy1 As3 129.88(14) . . ?
C10 Dy1 C0AA 123.71(17) . . ?
C10 Dy1 C2AA 109.19(17) . . ?
C10 Dy1 C3 100.34(18) . . ?
C10 Dy1 C4 74.14(18) . . ?
C10 Dy1 C5 79.69(18) . . ?
C10 Dy1 C7 49.55(18) . . ?
C10 Dy1 C8 49.36(19) . . ?
C10 Dy1 C11 30.46(17) . . ?
C11 Dy1 As1 136.18(10) . . ?
C11 Dy1 As3 99.91(13) . . ?
C11 Dy1 C2AA 128.61(15) . . ?
C11 Dy1 C4 81.43(16) . . ?
C11 Dy1 C5 99.63(16) . . ?
C11 Dy1 C7 30.23(15) . . ?
As2 Dy2 As1 95.125(12) . . ?
C13 Dy2 As1 115.78(10) . . ?
C13 Dy2 As2 82.54(10) . . ?
C13 Dy2 C17 29.78(14) . . ?
C14 Dy2 As1 87.45(11) . . ?
C14 Dy2 As2 95.04(10) . . ?
C14 Dy2 C13 30.15(14) . . ?
C14 Dy2 C15 30.41(14) . . ?
C14 Dy2 C16 49.39(17) . . ?
C14 Dy2 C17 49.79(16) . . ?
C14 Dy2 C19 151.45(18) . . ?
C14 Dy2 C20 176.46(16) . . ?
C14 Dy2 C23 128.31(17) . . ?
C15 Dy2 As1 85.80(14) . . ?
C15 Dy2 As2 125.45(12) . . ?
C15 Dy2 C13 49.82(16) . . ?
C15 Dy2 C16 30.07(18) . . ?
C15 Dy2 C17 50.01(19) . . ?
C15 Dy2 C19 121.83(19) . . ?
C15 Dy2 C23 98.88(18) . . ?
C16 Dy2 As1 113.09(16) . . ?
C16 Dy2 As2 130.37(13) . . ?
C16 Dy2 C13 48.89(16) . . ?
C16 Dy2 C17 29.80(17) . . ?
C17 Dy2 As1 134.56(13) . . ?
C17 Dy2 As2 102.31(13) . . ?
C19 Dy2 As1 82.02(10) . . ?
C19 Dy2 As2 112.22(15) . . ?
C19 Dy2 C13 156.61(15) . . ?
C19 Dy2 C16 111.52(19) . . ?
C19 Dy2 C17 126.83(16) . . ?
C19 Dy2 C23 31.44(17) . . ?
C20 Dy2 As1 96.08(12) . . ?
C20 Dy2 As2 84.55(13) . . ?
C20 Dy2 C13 146.46(16) . . ?
C20 Dy2 C15 149.76(18) . . ?
C20 Dy2 C16 128.68(18) . . ?
C20 Dy2 C17 126.85(16) . . ?
C20 Dy2 C19 30.13(17) . . ?
C20 Dy2 C23 51.10(18) . . ?
C21 Dy2 As1 126.10(11) . . ?
C21 Dy2 As2 84.63(11) . . ?
C21 Dy2 C13 117.57(15) . . ?
C21 Dy2 C14 146.40(15) . . ?
C21 Dy2 C15 136.38(17) . . ?
C21 Dy2 C16 106.98(19) . . ?
C21 Dy2 C17 97.33(17) . . ?
C21 Dy2 C19 49.81(16) . . ?
C21 Dy2 C20 30.08(15) . . ?
C21 Dy2 C22 30.55(14) . . ?
C21 Dy2 C23 50.74(16) . . ?
C22 Dy2 As1 130.48(10) . . ?
C22 Dy2 As2 112.74(10) . . ?
C22 Dy2 C13 108.07(14) . . ?
C22 Dy2 C14 127.18(15) . . ?
C22 Dy2 C15 106.99(17) . . ?
C22 Dy2 C16 79.47(18) . . ?
C22 Dy2 C17 79.93(15) . . ?
C22 Dy2 C19 50.19(14) . . ?
C22 Dy2 C20 50.16(15) . . ?
C22 Dy2 C23 30.39(14) . . ?
C23 Dy2 As1 101.57(11) . . ?
C23 Dy2 As2 133.65(13) . . ?
C23 Dy2 C13 125.56(16) . . ?
C23 Dy2 C16 81.22(18) . . ?
C23 Dy2 C17 96.02(17) . . ?
As3 Dy3 As2 93.222(12) . . ?
C25 Dy3 As2 113.29(10) . . ?
C25 Dy3 As3 131.24(10) . . ?
C25 Dy3 C29 29.63(13) . . ?
C26 Dy3 As2 133.34(10) . . ?
C26 Dy3 As3 102.42(9) . . ?
C26 Dy3 C25 30.27(13) . . ?
C26 Dy3 C27 30.28(13) . . ?
C26 Dy3 C28 49.70(13) . . ?
C26 Dy3 C29 49.76(13) . . ?
C26 Dy3 C31 129.92(14) . . ?
C26 Dy3 C32 120.16(15) . . ?
C27 Dy3 As2 112.65(9) . . ?
C27 Dy3 As3 82.93(9) . . ?
C27 Dy3 C25 49.71(13) . . ?
C27 Dy3 C28 30.10(12) . . ?
C27 Dy3 C29 49.85(12) . . ?
C27 Dy3 C31 159.75(13) . . ?
C27 Dy3 C32 139.67(14) . . ?
C28 Dy3 As2 85.27(9) . . ?
C28 Dy3 As3 96.71(9) . . ?
C28 Dy3 C25 49.25(13) . . ?
C28 Dy3 C29 30.12(12) . . ?
C29 Dy3 As2 85.79(9) . . ?
C29 Dy3 As3 126.80(9) . . ?
C31 Dy3 As2 85.84(10) . . ?
C31 Dy3 As3 105.05(10) . . ?
C31 Dy3 C25 116.52(14) . . ?
C31 Dy3 C28 156.90(13) . . ?
C31 Dy3 C29 127.82(13) . . ?
C31 Dy3 C32 29.54(14) . . ?
C32 Dy3 As2 105.33(12) . . ?
C32 Dy3 As3 81.87(11) . . ?
C32 Dy3 C25 124.73(15) . . ?
C32 Dy3 C28 169.35(14) . . ?
C32 Dy3 C29 149.27(15) . . ?
C33 Dy3 As2 133.51(14) . . ?
C33 Dy3 As3 88.27(12) . . ?
C33 Dy3 C25 99.66(16) . . ?
C33 Dy3 C26 91.12(17) . . ?
C33 Dy3 C27 113.64(16) . . ?
C33 Dy3 C28 140.71(16) . . ?
C33 Dy3 C29 128.72(16) . . ?
C33 Dy3 C31 49.36(17) . . ?
C33 Dy3 C32 29.04(16) . . ?
C34 Dy3 As2 130.12(11) . . ?
C34 Dy3 As3 117.39(12) . . ?
C34 Dy3 C25 76.29(15) . . ?
C34 Dy3 C26 80.06(15) . . ?
C34 Dy3 C27 109.59(15) . . ?
C34 Dy3 C28 124.93(15) . . ?
C34 Dy3 C29 102.46(15) . . ?
C34 Dy3 C31 50.17(15) . . ?
C34 Dy3 C32 48.48(16) . . ?
C34 Dy3 C33 29.63(16) . . ?
C34 Dy3 C35 31.47(16) . . ?
C35 Dy3 As2 98.72(12) . . ?
C35 Dy3 As3 131.58(11) . . ?
C35 Dy3 C25 85.72(15) . . ?
C35 Dy3 C26 102.59(16) . . ?
C35 Dy3 C27 132.37(15) . . ?
C35 Dy3 C28 130.81(14) . . ?
C35 Dy3 C29 100.89(14) . . ?
C35 Dy3 C31 30.80(15) . . ?
C35 Dy3 C32 49.71(15) . . ?
C35 Dy3 C33 50.58(17) . . ?
Dy1 As1 Dy2 131.972(15) . . ?
C37 As1 Dy1 116.21(11) . . ?
C37 As1 Dy2 111.78(11) . . ?
C37 As1 Li1 118.18(19) . . ?
Li1 As1 Dy1 79.50(14) . . ?
Li1 As1 Dy2 76.75(14) . . ?
Dy2 As2 Dy3 133.287(15) . . ?
C46 As2 Dy2 113.09(11) . . ?
C46 As2 Dy3 110.81(11) . . ?
C46 As2 Li1 105.69(18) . . ?
Li1 As2 Dy2 76.16(14) . . ?
Li1 As2 Dy3 77.47(14) . . ?
Dy1 As3 Dy3 136.233(15) . . ?
C55 As3 Dy1 114.21(12) . . ?
C55 As3 Dy3 109.52(12) . . ?
C55 As3 Li1 121.14(18) . . ?
Li1 As3 Dy1 80.00(15) . . ?
Li1 As3 Dy3 79.14(15) . . ?
Dy1 C0AA H0AA 115.1 . . ?
C2AA C0AA Dy1 76.2(3) . . ?
C2AA C0AA H0AA 125.9 . . ?
C2AA C0AA C3 108.2(4) . . ?
C3 C0AA Dy1 75.0(3) . . ?
C3 C0AA H0AA 125.9 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C5 C1AA H1AA 109.5 . . ?
C5 C1AA H1AB 109.5 . . ?
C5 C1AA H1AC 109.5 . . ?
Dy1 C2AA H2AA 116.7 . . ?
C0AA C2AA Dy1 73.6(2) . . ?
C0AA C2AA H2AA 125.8 . . ?
C0AA C2AA C5 108.5(4) . . ?
C5 C2AA Dy1 75.9(3) . . ?
C5 C2AA H2AA 125.8 . . ?
Dy1 C3 H3 115.2 . . ?
C0AA C3 Dy1 74.6(2) . . ?
C0AA C3 H3 126.5 . . ?
C0AA C3 C4 107.0(4) . . ?
C4 C3 Dy1 76.0(3) . . ?
C4 C3 H3 126.5 . . ?
Dy1 C4 H4 116.9 . . ?
C3 C4 Dy1 73.5(2) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 Dy1 76.0(3) . . ?
C5 C4 C3 108.8(4) . . ?
C5 C4 H4 125.6 . . ?
C1AA C5 Dy1 119.2(4) . . ?
C2AA C5 Dy1 74.1(2) . . ?
C2AA C5 C1AA 125.8(5) . . ?
C4 C5 Dy1 74.4(3) . . ?
C4 C5 C1AA 126.7(5) . . ?
C4 C5 C2AA 107.5(4) . . ?
Dy1 C7 H7 117.3 . . ?
C8 C7 Dy1 73.9(3) . . ?
C8 C7 H7 126.0 . . ?
C11 C7 Dy1 74.8(3) . . ?
C11 C7 H7 126.0 . . ?
C11 C7 C8 108.0(5) . . ?
Dy1 C8 H8 116.6 . . ?
C7 C8 Dy1 75.7(3) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 Dy1 74.1(3) . . ?
C9 C8 C7 108.7(5) . . ?
C9 C8 H8 125.6 . . ?
Dy1 C9 H9 114.4 . . ?
C8 C9 Dy1 76.1(3) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 107.9(6) . . ?
C10 C9 Dy1 75.8(3) . . ?
C10 C9 H9 126.0 . . ?
Dy1 C10 H10 116.9 . . ?
C9 C10 Dy1 73.9(3) . . ?
C9 C10 H10 125.4 . . ?
C9 C10 C11 109.3(6) . . ?
C11 C10 Dy1 75.7(3) . . ?
C11 C10 H10 125.4 . . ?
C7 C11 Dy1 74.9(3) . . ?
C7 C11 C10 106.1(5) . . ?
C7 C11 C12 125.7(6) . . ?
C10 C11 Dy1 73.9(3) . . ?
C10 C11 C12 128.2(6) . . ?
C12 C11 Dy1 117.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Dy2 C13 H13 117.1 . . ?
C14 C13 Dy2 73.0(2) . . ?
C14 C13 H13 125.6 . . ?
C14 C13 C17 108.7(5) . . ?
C17 C13 Dy2 76.2(3) . . ?
C17 C13 H13 125.6 . . ?
Dy2 C14 H14 114.6 . . ?
C13 C14 Dy2 76.9(3) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 Dy2 74.9(3) . . ?
C15 C14 C13 108.2(5) . . ?
C15 C14 H14 125.9 . . ?
Dy2 C15 H15 114.6 . . ?
C14 C15 Dy2 74.7(3) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 Dy2 76.6(3) . . ?
C16 C15 C14 107.0(5) . . ?
C16 C15 H15 126.5 . . ?
Dy2 C16 H16 116.9 . . ?
C15 C16 Dy2 73.4(3) . . ?
C15 C16 H16 125.1 . . ?
C15 C16 C17 109.7(5) . . ?
C17 C16 Dy2 76.4(3) . . ?
C17 C16 H16 125.1 . . ?
C13 C17 Dy2 74.0(3) . . ?
C13 C17 C18 125.2(6) . . ?
C16 C17 Dy2 73.8(3) . . ?
C16 C17 C13 106.3(5) . . ?
C16 C17 C18 128.3(6) . . ?
C18 C17 Dy2 121.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Dy2 C19 H19 117.2 . . ?
C20 C19 Dy2 74.6(3) . . ?
C20 C19 H19 125.7 . . ?
C20 C19 C23 108.6(4) . . ?
C23 C19 Dy2 74.4(3) . . ?
C23 C19 H19 125.7 . . ?
Dy2 C20 H20 117.1 . . ?
C19 C20 Dy2 75.2(3) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 Dy2 73.7(3) . . ?
C21 C20 C19 108.0(5) . . ?
C21 C20 H20 126.0 . . ?
Dy2 C21 H21 115.5 . . ?
C20 C21 Dy2 76.2(3) . . ?
C20 C21 H21 125.6 . . ?
C20 C21 C22 108.8(5) . . ?
C22 C21 Dy2 74.8(3) . . ?
C22 C21 H21 125.6 . . ?
Dy2 C22 H22 115.8 . . ?
C21 C22 Dy2 74.7(2) . . ?
C21 C22 H22 125.1 . . ?
C21 C22 C23 109.8(5) . . ?
C23 C22 Dy2 76.3(2) . . ?
C23 C22 H22 125.1 . . ?
C19 C23 Dy2 74.2(2) . . ?
C19 C23 C24 128.0(6) . . ?
C22 C23 Dy2 73.3(2) . . ?
C22 C23 C19 104.8(5) . . ?
C22 C23 C24 127.1(6) . . ?
C24 C23 Dy2 120.1(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Dy3 C25 H25 116.6 . . ?
C26 C25 Dy3 73.3(2) . . ?
C26 C25 H25 125.5 . . ?
C29 C25 Dy3 76.5(2) . . ?
C29 C25 H25 125.5 . . ?
C29 C25 C26 108.9(4) . . ?
Dy3 C26 H26 114.5 . . ?
C25 C26 Dy3 76.4(2) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 Dy3 75.4(2) . . ?
C27 C26 C25 107.9(4) . . ?
C27 C26 H26 126.0 . . ?
Dy3 C27 H27 116.1 . . ?
C26 C27 Dy3 74.3(2) . . ?
C26 C27 H27 126.2 . . ?
C28 C27 Dy3 75.5(2) . . ?
C28 C27 C26 107.6(4) . . ?
C28 C27 H27 126.2 . . ?
Dy3 C28 H28 115.4 . . ?
C27 C28 Dy3 74.4(2) . . ?
C27 C28 H28 125.6 . . ?
C27 C28 C29 108.9(4) . . ?
C29 C28 Dy3 76.7(2) . . ?
C29 C28 H28 125.6 . . ?
C25 C29 Dy3 73.8(2) . . ?
C25 C29 C28 106.6(4) . . ?
C25 C29 C30 125.5(4) . . ?
C28 C29 Dy3 73.2(2) . . ?
C28 C29 C30 127.7(4) . . ?
C30 C29 Dy3 121.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Dy3 C31 H31 117.1 . . ?
C32 C31 Dy3 75.4(3) . . ?
C32 C31 H31 126.4 . . ?
C32 C31 C35 107.2(5) . . ?
C35 C31 Dy3 73.2(2) . . ?
C35 C31 H31 126.4 . . ?
Dy3 C32 H32 117.5 . . ?
C31 C32 Dy3 75.0(3) . . ?
C31 C32 H32 124.5 . . ?
C33 C32 Dy3 74.6(3) . . ?
C33 C32 C31 110.9(5) . . ?
C33 C32 H32 124.5 . . ?
Dy3 C33 H33 115.8 . . ?
C32 C33 Dy3 76.3(3) . . ?
C32 C33 H33 125.9 . . ?
C32 C33 C34 108.3(5) . . ?
C34 C33 Dy3 74.2(3) . . ?
C34 C33 H33 125.9 . . ?
Dy3 C34 H34 115.8 . . ?
C33 C34 Dy3 76.2(3) . . ?
C33 C34 H34 125.6 . . ?
C33 C34 C35 108.7(5) . . ?
C35 C34 Dy3 74.4(2) . . ?
C35 C34 H34 125.6 . . ?
C31 C35 Dy3 76.0(2) . . ?
C31 C35 C34 104.8(4) . . ?
C31 C35 C36 125.1(5) . . ?
C34 C35 Dy3 74.1(3) . . ?
C34 C35 C36 130.1(5) . . ?
C36 C35 Dy3 116.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 As1 118.0(3) . . ?
C42 C37 As1 124.4(3) . . ?
C42 C37 C38 117.4(3) . . ?
C37 C38 C43 121.2(4) . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 C43 118.6(4) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.5(4) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C44 121.5(4) . . ?
C41 C40 C39 117.3(4) . . ?
C41 C40 C44 121.2(4) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(4) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C41 120.6(4) . . ?
C37 C42 C45 122.0(4) . . ?
C41 C42 C45 117.4(4) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 As2 118.9(3) . . ?
C51 C46 As2 123.8(3) . . ?
C51 C46 C47 117.3(4) . . ?
C46 C47 C52 121.4(4) . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 C52 118.6(4) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 C47 122.5(4) . . ?
C49 C48 H48 118.8 . . ?
C48 C49 C50 117.5(4) . . ?
C48 C49 C53 121.5(5) . . ?
C50 C49 C53 121.0(5) . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122.1(4) . . ?
C51 C50 H50 118.9 . . ?
C46 C51 C54 121.0(4) . . ?
C50 C51 C46 120.6(4) . . ?
C50 C51 C54 118.3(4) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 As3 117.8(3) . . ?
C60 C55 As3 124.0(3) . . ?
C60 C55 C56 118.2(4) . . ?
C55 C56 C61 121.7(4) . . ?
C57 C56 C55 119.5(4) . . ?
C57 C56 C61 118.8(4) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122.3(4) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 C62 121.1(5) . . ?
C59 C58 C57 117.7(4) . . ?
C59 C58 C62 121.2(5) . . ?
C58 C59 H59 118.8 . . ?
C58 C59 C60 122.3(4) . . ?
C60 C59 H59 118.8 . . ?
C55 C60 C63 122.1(4) . . ?
C59 C60 C55 119.9(4) . . ?
C59 C60 C63 118.0(4) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Dy2 Li1 Dy1 99.91(16) . . ?
Dy2 Li1 Dy3 100.85(17) . . ?
Dy3 Li1 Dy1 99.89(16) . . ?
As1 Li1 Dy1 54.15(12) . . ?
As1 Li1 Dy2 56.05(12) . . ?
As1 Li1 Dy3 133.4(2) . . ?
As1 Li1 As2 110.1(2) . . ?
As2 Li1 Dy1 131.0(2) . . ?
As2 Li1 Dy2 55.11(11) . . ?
As2 Li1 Dy3 54.55(12) . . ?
As3 Li1 Dy1 53.92(12) . . ?
As3 Li1 Dy2 130.9(2) . . ?
As3 Li1 Dy3 54.52(12) . . ?
As3 Li1 As1 107.3(2) . . ?
As3 Li1 As2 107.6(2) . . ?
C64 O0AA C67 109.1(4) . . ?
C64 O0AA Li2 122.5(4) . . ?
C67 O0AA Li2 125.6(4) . . ?
C68 O2 Li2 123.8(4) . . ?
C71 O2 C68 108.5(4) . . ?
C71 O2 Li2 127.8(4) . . ?
C72 O3 C75 108.2(4) . . ?
C72 O3 Li2 123.0(4) . . ?
C75 O3 Li2 126.4(4) . . ?
C76 O4 Li2 124.4(4) . . ?
C79 O4 C76 109.9(4) . . ?
C79 O4 Li2 125.4(4) . . ?
O0AA C64 H64A 110.4 . . ?
O0AA C64 H64B 110.4 . . ?
O0AA C64 C65 106.5(4) . . ?
H64A C64 H64B 108.6 . . ?
C65 C64 H64A 110.4 . . ?
C65 C64 H64B 110.4 . . ?
C64 C65 H65A 110.4 . . ?
C64 C65 H65B 110.4 . . ?
H65A C65 H65B 108.6 . . ?
C66 C65 C64 106.6(5) . . ?
C66 C65 H65A 110.4 . . ?
C66 C65 H65B 110.4 . . ?
C65 C66 H66A 110.6 . . ?
C65 C66 H66B 110.6 . . ?
C65 C66 C67 105.7(5) . . ?
H66A C66 H66B 108.7 . . ?
C67 C66 H66A 110.6 . . ?
C67 C66 H66B 110.6 . . ?
O0AA C67 C66 105.8(5) . . ?
O0AA C67 H67A 110.6 . . ?
O0AA C67 H67B 110.6 . . ?
C66 C67 H67A 110.6 . . ?
C66 C67 H67B 110.6 . . ?
H67A C67 H67B 108.7 . . ?
O2 C68 H68A 110.9 . . ?
O2 C68 H68B 110.9 . . ?
O2 C68 C69 104.3(5) . . ?
H68A C68 H68B 108.9 . . ?
C69 C68 H68A 110.9 . . ?
C69 C68 H68B 110.9 . . ?
C68 C69 H69A 110.8 . . ?
C68 C69 H69B 110.8 . . ?
C68 C69 C70 104.8(5) . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
C69 C70 H70A 111.0 . . ?
C69 C70 H70B 111.0 . . ?
C69 C70 C71 103.7(4) . . ?
H70A C70 H70B 109.0 . . ?
C71 C70 H70A 111.0 . . ?
C71 C70 H70B 111.0 . . ?
O2 C71 C70 106.9(5) . . ?
O2 C71 H71A 110.3 . . ?
O2 C71 H71B 110.3 . . ?
C70 C71 H71A 110.3 . . ?
C70 C71 H71B 110.3 . . ?
H71A C71 H71B 108.6 . . ?
O3 C72 H72A 110.4 . . ?
O3 C72 H72B 110.4 . . ?
O3 C72 C73 106.8(5) . . ?
H72A C72 H72B 108.6 . . ?
C73 C72 H72A 110.4 . . ?
C73 C72 H72B 110.4 . . ?
C72 C73 H73A 110.4 . . ?
C72 C73 H73B 110.4 . . ?
H73A C73 H73B 108.6 . . ?
C74 C73 C72 106.8(5) . . ?
C74 C73 H73A 110.4 . . ?
C74 C73 H73B 110.4 . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C75 C74 C73 106.5(5) . . ?
C75 C74 H74A 110.4 . . ?
C75 C74 H74B 110.4 . . ?
O3 C75 C74 107.4(5) . . ?
O3 C75 H75A 110.2 . . ?
O3 C75 H75B 110.2 . . ?
C74 C75 H75A 110.2 . . ?
C74 C75 H75B 110.2 . . ?
H75A C75 H75B 108.5 . . ?
O4 C76 H76A 110.6 . . ?
O4 C76 H76B 110.6 . . ?
O4 C76 C77 105.8(4) . . ?
H76A C76 H76B 108.7 . . ?
C77 C76 H76A 110.6 . . ?
C77 C76 H76B 110.6 . . ?
C76 C77 H77A 111.4 . . ?
C76 C77 H77B 111.4 . . ?
C76 C77 C78 101.7(4) . . ?
H77A C77 H77B 109.3 . . ?
C78 C77 H77A 111.4 . . ?
C78 C77 H77B 111.4 . . ?
C77 C78 H78A 111.0 . . ?
C77 C78 H78B 111.0 . . ?
C77 C78 C79 104.0(4) . . ?
H78A C78 H78B 109.0 . . ?
C79 C78 H78A 111.0 . . ?
C79 C78 H78B 111.0 . . ?
O4 C79 C78 105.9(4) . . ?
O4 C79 H79A 110.6 . . ?
O4 C79 H79B 110.6 . . ?
C78 C79 H79A 110.6 . . ?
C78 C79 H79B 110.6 . . ?
H79A C79 H79B 108.7 . . ?
O0AA Li2 O2 106.7(4) . . ?
O0AA Li2 O3 112.3(5) . . ?
O0AA Li2 O4 109.3(4) . . ?
O2 Li2 O3 110.8(4) . . ?
O2 Li2 O4 107.6(4) . . ?
O3 Li2 O4 110.0(4) . . ?
C84 O6 C87 108.8(12) . . ?
C84 O6 Li3 134.4(15) . . ?
C87 O6 Li3 116.9(14) . . ?
C84A O6A Li3 113.5(17) . . ?
C87A O6A C84A 101.2(18) . . ?
C87A O6A Li3 140.7(18) . . ?
C88 O7 Li3 130.6(8) . . ?
C91 O7 C88 107.9(9) . . ?
C91 O7 Li3 118.2(7) . . ?
C88A O7A C91A 103.7(17) . . ?
C88A O7A Li3 129.4(12) . . ?
C91A O7A Li3 125.3(16) . . ?
C92 O8 C95 106.9(10) . . ?
C92 O8 Li3 132.8(8) . . ?
C95 O8 Li3 119.9(11) . . ?
C92A O8A C95A 105.2(11) . . ?
C92A O8A Li3 129.0(10) . . ?
C95A O8A Li3 124.6(9) . . ?
O6 C84 H84A 109.5 . . ?
O6 C84 H84B 109.5 . . ?
O6 C84 C85 110.5(14) . . ?
H84A C84 H84B 108.1 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
O6A C84A H84C 111.4 . . ?
O6A C84A H84D 111.4 . . ?
H84C C84A H84D 109.3 . . ?
C85A C84A O6A 101.7(16) . . ?
C85A C84A H84C 111.4 . . ?
C85A C84A H84D 111.4 . . ?
C84 C85 H85A 111.8 . . ?
C84 C85 H85B 111.8 . . ?
C84 C85 C86 99.7(11) . . ?
H85A C85 H85B 109.6 . . ?
C86 C85 H85A 111.8 . . ?
C86 C85 H85B 111.8 . . ?
C84A C85A H85C 109.7 . . ?
C84A C85A H85D 109.7 . . ?
H85C C85A H85D 108.2 . . ?
C86A C85A C84A 110.0(14) . . ?
C86A C85A H85C 109.7 . . ?
C86A C85A H85D 109.7 . . ?
C85 C86 H86A 111.8 . . ?
C85 C86 H86B 111.8 . . ?
H86A C86 H86B 109.6 . . ?
C87 C86 C85 99.7(13) . . ?
C87 C86 H86A 111.8 . . ?
C87 C86 H86B 111.8 . . ?
C85A C86A H86C 110.4 . . ?
C85A C86A H86D 110.4 . . ?
C85A C86A C87A 106.6(14) . . ?
H86C C86A H86D 108.6 . . ?
C87A C86A H86C 110.4 . . ?
C87A C86A H86D 110.4 . . ?
O6 C87 C86 105.6(13) . . ?
O6 C87 H87A 110.6 . . ?
O6 C87 H87B 110.6 . . ?
C86 C87 H87A 110.6 . . ?
C86 C87 H87B 110.6 . . ?
H87A C87 H87B 108.7 . . ?
O6A C87A C86A 103.7(18) . . ?
O6A C87A H87C 111.0 . . ?
O6A C87A H87D 111.0 . . ?
C86A C87A H87C 111.0 . . ?
C86A C87A H87D 111.0 . . ?
H87C C87A H87D 109.0 . . ?
O7 C88 H88A 110.3 . . ?
O7 C88 H88B 110.3 . . ?
H88A C88 H88B 108.6 . . ?
C89 C88 O7 107.1(11) . . ?
C89 C88 H88A 110.3 . . ?
C89 C88 H88B 110.3 . . ?
O7A C88A H88C 110.4 . . ?
O7A C88A H88D 110.4 . . ?
O7A C88A C89A 106.5(15) . . ?
H88C C88A H88D 108.6 . . ?
C89A C88A H88C 110.4 . . ?
C89A C88A H88D 110.4 . . ?
C88 C89 H89A 111.4 . . ?
C88 C89 H89B 111.4 . . ?
C88 C89 C90 101.6(12) . . ?
H89A C89 H89B 109.3 . . ?
C90 C89 H89A 111.4 . . ?
C90 C89 H89B 111.4 . . ?
C88A C89A H89C 110.5 . . ?
C88A C89A H89D 110.5 . . ?
H89C C89A H89D 108.7 . . ?
C90A C89A C88A 106(3) . . ?
C90A C89A H89C 110.5 . . ?
C90A C89A H89D 110.5 . . ?
C89 C90 H90A 111.6 . . ?
C89 C90 H90B 111.6 . . ?
H90A C90 H90B 109.4 . . ?
C91 C90 C89 100.7(12) . . ?
C91 C90 H90A 111.6 . . ?
C91 C90 H90B 111.6 . . ?
C89A C90A H90C 108.7 . . ?
C89A C90A H90D 108.7 . . ?
C89A C90A C91A 114(3) . . ?
H90C C90A H90D 107.6 . . ?
C91A C90A H90C 108.7 . . ?
C91A C90A H90D 108.7 . . ?
O7 C91 C90 104.8(10) . . ?
O7 C91 H91A 110.8 . . ?
O7 C91 H91B 110.8 . . ?
C90 C91 H91A 110.8 . . ?
C90 C91 H91B 110.8 . . ?
H91A C91 H91B 108.9 . . ?
O7A C91A H91C 110.6 . . ?
O7A C91A H91D 110.6 . . ?
C90A C91A O7A 106(3) . . ?
C90A C91A H91C 110.6 . . ?
C90A C91A H91D 110.6 . . ?
H91C C91A H91D 108.8 . . ?
O8 C92 H92A 109.9 . . ?
O8 C92 H92B 109.9 . . ?
O8 C92 C93 108.8(10) . . ?
H92A C92 H92B 108.3 . . ?
C93 C92 H92A 109.9 . . ?
C93 C92 H92B 109.9 . . ?
O8A C92A H92C 109.9 . . ?
O8A C92A H92D 109.9 . . ?
O8A C92A C93A 108.8(12) . . ?
H92C C92A H92D 108.3 . . ?
C93A C92A H92C 109.9 . . ?
C93A C92A H92D 109.9 . . ?
C92 C93 H93A 110.4 . . ?
C92 C93 H93B 110.4 . . ?
H93A C93 H93B 108.6 . . ?
C94 C93 C92 106.8(12) . . ?
C94 C93 H93A 110.4 . . ?
C94 C93 H93B 110.4 . . ?
C92A C93A H93C 110.9 . . ?
C92A C93A H93D 110.9 . . ?
C92A C93A C94A 104.4(14) . . ?
H93C C93A H93D 108.9 . . ?
C94A C93A H93C 110.9 . . ?
C94A C93A H93D 110.9 . . ?
C93 C94 H94A 110.1 . . ?
C93 C94 H94B 110.1 . . ?
C93 C94 C95 108.2(15) . . ?
H94A C94 H94B 108.4 . . ?
C95 C94 H94A 110.1 . . ?
C95 C94 H94B 110.1 . . ?
C93A C94A H94C 111.4 . . ?
C93A C94A H94D 111.4 . . ?
H94C C94A H94D 109.3 . . ?
C95A C94A C93A 101.6(15) . . ?
C95A C94A H94C 111.4 . . ?
C95A C94A H94D 111.4 . . ?
O8 C95 C94 108.7(15) . . ?
O8 C95 H95A 109.9 . . ?
O8 C95 H95B 109.9 . . ?
C94 C95 H95A 109.9 . . ?
C94 C95 H95B 109.9 . . ?
H95A C95 H95B 108.3 . . ?
O8A C95A H95C 110.2 . . ?
O8A C95A H95D 110.2 . . ?
C94A C95A O8A 107.8(14) . . ?
C94A C95A H95C 110.2 . . ?
C94A C95A H95D 110.2 . . ?
H95C C95A H95D 108.5 . . ?
O6 Li3 O7 105.6(8) . . ?
O6 Li3 O5 106.4(15) . . ?
O6A Li3 O8A 108.2(11) . . ?
O6A Li3 O5A 107.6(15) . . ?
O7 Li3 O5 102.6(15) . . ?
O7A Li3 O6A 117.7(12) . . ?
O7A Li3 O8A 110.8(8) . . ?
O7A Li3 O5A 112.9(9) . . ?
O8 Li3 O6 119.8(8) . . ?
O8 Li3 O7 104.4(6) . . ?
O8 Li3 O5 116.1(14) . . ?
O8A Li3 O5A 97.7(7) . . ?
C96 O9 C99 106.9(11) . . ?
O9 C96 H96A 111.1 . . ?
O9 C96 H96B 111.1 . . ?
O9 C96 C97 103.5(14) . . ?
H96A C96 H96B 109.0 . . ?
C97 C96 H96A 111.1 . . ?
C97 C96 H96B 111.1 . . ?
C96 C97 H97A 112.3 . . ?
C96 C97 H97B 112.3 . . ?
C96 C97 C98 97.1(13) . . ?
H97A C97 H97B 109.9 . . ?
C98 C97 H97A 112.3 . . ?
C98 C97 H97B 112.3 . . ?
C97 C98 H98A 110.8 . . ?
C97 C98 H98B 110.8 . . ?
H98A C98 H98B 108.9 . . ?
C99 C98 C97 104.6(12) . . ?
C99 C98 H98A 110.8 . . ?
C99 C98 H98B 110.8 . . ?
O9 C99 H99A 110.3 . . ?
O9 C99 H99B 110.3 . . ?
C98 C99 O9 107.0(11) . . ?
C98 C99 H99A 110.3 . . ?
C98 C99 H99B 110.3 . . ?
H99A C99 H99B 108.6 . . ?
C99A O9A C96A 103.1(12) . . ?
O9A C96A H96C 110.9 . . ?
O9A C96A H96D 110.9 . . ?
O9A C96A C97A 104.4(9) . . ?
H96C C96A H96D 108.9 . . ?
C97A C96A H96C 110.9 . . ?
C97A C96A H96D 110.9 . . ?
C96A C97A H97C 110.9 . . ?
C96A C97A H97D 110.9 . . ?
H97C C97A H97D 108.9 . . ?
C98A C97A C96A 104.2(10) . . ?
C98A C97A H97C 110.9 . . ?
C98A C97A H97D 110.9 . . ?
C97A C98A H98C 110.6 . . ?
C97A C98A H98D 110.6 . . ?
H98C C98A H98D 108.7 . . ?
C99A C98A C97A 105.7(10) . . ?
C99A C98A H98C 110.6 . . ?
C99A C98A H98D 110.6 . . ?
O9A C99A C98A 108.2(12) . . ?
O9A C99A H99C 110.1 . . ?
O9A C99A H99D 110.1 . . ?
C98A C99A H99C 110.1 . . ?
C98A C99A H99D 110.1 . . ?
H99C C99A H99D 108.4 . . ?
C80 O5 Li3 129(4) . . ?
C80 O5 C83 112(4) . . ?
C83 O5 Li3 111(3) . . ?
O5 C80 H80A 110.5 . . ?
O5 C80 H80B 110.5 . . ?
O5 C80 C81 106(4) . . ?
H80A C80 H80B 108.7 . . ?
C81 C80 H80A 110.5 . . ?
C81 C80 H80B 110.5 . . ?
O5 C83 H83A 112.3 . . ?
O5 C83 H83B 112.3 . . ?
O5 C83 C82 98(2) . . ?
H83A C83 H83B 109.9 . . ?
C82 C83 H83A 112.3 . . ?
C82 C83 H83B 112.3 . . ?
C80 C81 H81A 110.2 . . ?
C80 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
C82 C81 C80 107(2) . . ?
C82 C81 H81A 110.2 . . ?
C82 C81 H81B 110.2 . . ?
C83 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C81 C82 C83 102.6(18) . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
H82A C82 H82B 109.2 . . ?
H80C C80A H80D 108.6 . . ?
C81A C80A H80C 110.3 . . ?
C81A C80A H80D 110.3 . . ?
O5A C80A H80C 110.3 . . ?
O5A C80A H80D 110.3 . . ?
O5A C80A C81A 107.0(14) . . ?
C80A C81A H81C 111.4 . . ?
C80A C81A H81D 111.4 . . ?
C80A C81A C82A 101.9(9) . . ?
H81C C81A H81D 109.3 . . ?
C82A C81A H81C 111.4 . . ?
C82A C81A H81D 111.4 . . ?
C81A C82A H82C 110.8 . . ?
C81A C82A H82D 110.8 . . ?
H82C C82A H82D 108.8 . . ?
C83A C82A C81A 104.9(9) . . ?
C83A C82A H82C 110.8 . . ?
C83A C82A H82D 110.8 . . ?
C82A C83A H83C 108.7 . . ?
C82A C83A H83D 108.7 . . ?
C82A C83A O5A 114.2(11) . . ?
H83C C83A H83D 107.6 . . ?
O5A C83A H83C 108.7 . . ?
O5A C83A H83D 108.7 . . ?
C80A O5A Li3 118.4(13) . . ?
C80A O5A C83A 101.2(15) . . ?
C83A O5A Li3 129.3(14) . . ?

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
Dy1 C0AA C2AA C5 68.6(3) . . . . ?
Dy1 C0AA C3 C4 -69.7(3) . . . . ?
Dy1 C2AA C5 C1AA -114.9(5) . . . . ?
Dy1 C2AA C5 C4 67.4(3) . . . . ?
Dy1 C3 C4 C5 -68.4(3) . . . . ?
Dy1 C4 C5 C1AA 115.0(5) . . . . ?
Dy1 C4 C5 C2AA -67.3(3) . . . . ?
Dy1 C7 C8 C9 -67.3(4) . . . . ?
Dy1 C7 C11 C10 67.9(3) . . . . ?
Dy1 C7 C11 C12 -113.7(5) . . . . ?
Dy1 C8 C9 C10 -69.7(4) . . . . ?
Dy1 C9 C10 C11 -68.1(4) . . . . ?
Dy1 C10 C11 C7 -68.6(3) . . . . ?
Dy1 C10 C11 C12 113.0(5) . . . . ?
Dy2 C13 C14 C15 -69.0(3) . . . . ?
Dy2 C13 C17 C16 67.2(4) . . . . ?
Dy2 C13 C17 C18 -117.7(6) . . . . ?
Dy2 C14 C15 C16 -70.4(4) . . . . ?
Dy2 C15 C16 C17 -68.4(4) . . . . ?
Dy2 C16 C17 C13 -67.4(3) . . . . ?
Dy2 C16 C17 C18 117.7(6) . . . . ?
Dy2 C19 C20 C21 -67.0(3) . . . . ?
Dy2 C19 C23 C22 67.4(3) . . . . ?
Dy2 C19 C23 C24 -116.2(6) . . . . ?
Dy2 C20 C21 C22 -68.3(3) . . . . ?
Dy2 C21 C22 C23 -69.0(3) . . . . ?
Dy2 C22 C23 C19 -68.1(3) . . . . ?
Dy2 C22 C23 C24 115.5(6) . . . . ?
Dy3 C25 C26 C27 -69.4(3) . . . . ?
Dy3 C25 C29 C28 66.3(3) . . . . ?
Dy3 C25 C29 C30 -117.9(4) . . . . ?
Dy3 C26 C27 C28 -68.8(3) . . . . ?
Dy3 C27 C28 C29 -69.6(3) . . . . ?
Dy3 C28 C29 C25 -66.8(3) . . . . ?
Dy3 C28 C29 C30 117.6(4) . . . . ?
Dy3 C31 C32 C33 -66.7(4) . . . . ?
Dy3 C31 C35 C34 69.1(3) . . . . ?
Dy3 C31 C35 C36 -112.7(5) . . . . ?
Dy3 C32 C33 C34 -67.9(4) . . . . ?
Dy3 C33 C34 C35 -67.9(3) . . . . ?
Dy3 C34 C35 C31 -70.5(3) . . . . ?
Dy3 C34 C35 C36 111.5(5) . . . . ?
As1 C37 C38 C39 173.1(3) . . . . ?
As1 C37 C38 C43 -4.7(5) . . . . ?
As1 C37 C42 C41 -174.1(3) . . . . ?
As1 C37 C42 C45 2.3(6) . . . . ?
As2 C46 C47 C48 174.3(3) . . . . ?
As2 C46 C47 C52 -4.3(5) . . . . ?
As2 C46 C51 C50 -173.3(3) . . . . ?
As2 C46 C51 C54 3.3(6) . . . . ?
As3 C55 C56 C57 -178.3(4) . . . . ?
As3 C55 C56 C61 2.1(6) . . . . ?
As3 C55 C60 C59 179.8(4) . . . . ?
As3 C55 C60 C63 0.2(6) . . . . ?
C0AA C2AA C5 Dy1 -67.0(3) . . . . ?
C0AA C2AA C5 C1AA 178.1(5) . . . . ?
C0AA C2AA C5 C4 0.4(5) . . . . ?
C0AA C3 C4 Dy1 68.8(3) . . . . ?
C0AA C3 C4 C5 0.3(5) . . . . ?
C2AA C0AA C3 Dy1 69.6(3) . . . . ?
C2AA C0AA C3 C4 -0.1(5) . . . . ?
C3 C0AA C2AA Dy1 -68.8(3) . . . . ?
C3 C0AA C2AA C5 -0.2(5) . . . . ?
C3 C4 C5 Dy1 66.8(3) . . . . ?
C3 C4 C5 C1AA -178.2(5) . . . . ?
C3 C4 C5 C2AA -0.5(5) . . . . ?
C7 C8 C9 Dy1 68.4(3) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C8 C7 C11 Dy1 -67.0(3) . . . . ?
C8 C7 C11 C10 0.8(5) . . . . ?
C8 C7 C11 C12 179.3(5) . . . . ?
C8 C9 C10 Dy1 70.0(4) . . . . ?
C8 C9 C10 C11 1.9(6) . . . . ?
C9 C10 C11 Dy1 66.9(4) . . . . ?
C9 C10 C11 C7 -1.7(6) . . . . ?
C9 C10 C11 C12 179.9(5) . . . . ?
C11 C7 C8 Dy1 67.6(3) . . . . ?
C11 C7 C8 C9 0.3(6) . . . . ?
C13 C14 C15 Dy2 70.3(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C13 C17 Dy2 -66.4(3) . . . . ?
C14 C13 C17 C16 0.9(5) . . . . ?
C14 C13 C17 C18 176.0(5) . . . . ?
C14 C15 C16 Dy2 69.1(3) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 Dy2 66.4(4) . . . . ?
C15 C16 C17 C13 -1.0(6) . . . . ?
C15 C16 C17 C18 -175.8(6) . . . . ?
C17 C13 C14 Dy2 68.5(3) . . . . ?
C17 C13 C14 C15 -0.5(5) . . . . ?
C19 C20 C21 Dy2 68.0(3) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C19 C23 Dy2 -67.4(3) . . . . ?
C20 C19 C23 C22 0.0(5) . . . . ?
C20 C19 C23 C24 176.4(5) . . . . ?
C20 C21 C22 Dy2 69.3(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 Dy2 67.9(3) . . . . ?
C21 C22 C23 C19 -0.2(5) . . . . ?
C21 C22 C23 C24 -176.7(5) . . . . ?
C23 C19 C20 Dy2 67.2(3) . . . . ?
C23 C19 C20 C21 0.2(5) . . . . ?
C25 C26 C27 Dy3 70.2(3) . . . . ?
C25 C26 C27 C28 1.3(5) . . . . ?
C26 C25 C29 Dy3 -66.8(3) . . . . ?
C26 C25 C29 C28 -0.4(5) . . . . ?
C26 C25 C29 C30 175.3(4) . . . . ?
C26 C27 C28 Dy3 68.0(3) . . . . ?
C26 C27 C28 C29 -1.6(5) . . . . ?
C27 C28 C29 Dy3 68.1(3) . . . . ?
C27 C28 C29 C25 1.3(5) . . . . ?
C27 C28 C29 C30 -174.4(4) . . . . ?
C29 C25 C26 Dy3 68.9(3) . . . . ?
C29 C25 C26 C27 -0.6(5) . . . . ?
C31 C32 C33 Dy3 66.9(3) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C32 C31 C35 Dy3 -68.3(3) . . . . ?
C32 C31 C35 C34 0.7(5) . . . . ?
C32 C31 C35 C36 178.9(5) . . . . ?
C32 C33 C34 Dy3 69.4(4) . . . . ?
C32 C33 C34 C35 1.4(6) . . . . ?
C33 C34 C35 Dy3 69.1(3) . . . . ?
C33 C34 C35 C31 -1.3(5) . . . . ?
C33 C34 C35 C36 -179.4(5) . . . . ?
C35 C31 C32 Dy3 66.8(3) . . . . ?
C35 C31 C32 C33 0.1(5) . . . . ?
C37 C38 C39 C40 1.7(6) . . . . ?
C38 C37 C42 C41 1.3(6) . . . . ?
C38 C37 C42 C45 177.6(4) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C38 C39 C40 C44 179.8(4) . . . . ?
C39 C40 C41 C42 -2.0(6) . . . . ?
C40 C41 C42 C37 1.1(6) . . . . ?
C40 C41 C42 C45 -175.5(4) . . . . ?
C42 C37 C38 C39 -2.6(6) . . . . ?
C42 C37 C38 C43 179.6(4) . . . . ?
C43 C38 C39 C40 179.6(4) . . . . ?
C44 C40 C41 C42 178.8(4) . . . . ?
C46 C47 C48 C49 -0.3(7) . . . . ?
C47 C46 C51 C50 2.8(6) . . . . ?
C47 C46 C51 C54 179.3(4) . . . . ?
C47 C48 C49 C50 1.8(7) . . . . ?
C47 C48 C49 C53 -177.3(5) . . . . ?
C48 C49 C50 C51 -0.9(7) . . . . ?
C49 C50 C51 C46 -1.4(7) . . . . ?
C49 C50 C51 C54 -178.1(5) . . . . ?
C51 C46 C47 C48 -1.9(6) . . . . ?
C51 C46 C47 C52 179.5(4) . . . . ?
C52 C47 C48 C49 178.3(4) . . . . ?
C53 C49 C50 C51 178.2(5) . . . . ?
C55 C56 C57 C58 -2.6(8) . . . . ?
C56 C55 C60 C59 0.3(7) . . . . ?
C56 C55 C60 C63 -179.3(4) . . . . ?
C56 C57 C58 C59 2.2(9) . . . . ?
C56 C57 C58 C62 -179.6(6) . . . . ?
C57 C58 C59 C60 -0.5(9) . . . . ?
C58 C59 C60 C55 -0.7(8) . . . . ?
C58 C59 C60 C63 178.9(5) . . . . ?
C60 C55 C56 C57 1.2(6) . . . . ?
C60 C55 C56 C61 -178.4(4) . . . . ?
C61 C56 C57 C58 177.1(5) . . . . ?
C62 C58 C59 C60 -178.8(6) . . . . ?
O0AA C64 C65 C66 -9.4(8) . . . . ?
O2 C68 C69 C70 34.4(7) . . . . ?
O3 C72 C73 C74 -7.9(8) . . . . ?
O4 C76 C77 C78 32.0(5) . . . . ?
C64 O0AA C67 C66 20.2(7) . . . . ?
C64 O0AA Li2 O2 -107.4(5) . . . . ?
C64 O0AA Li2 O3 131.0(5) . . . . ?
C64 O0AA Li2 O4 8.7(6) . . . . ?
C64 C65 C66 C67 21.5(9) . . . . ?
C65 C66 C67 O0AA -25.6(9) . . . . ?
C67 O0AA C64 C65 -6.8(7) . . . . ?
C67 O0AA Li2 O2 51.6(7) . . . . ?
C67 O0AA Li2 O3 -70.0(7) . . . . ?
C67 O0AA Li2 O4 167.6(5) . . . . ?
C68 O2 C71 C70 15.9(7) . . . . ?
C68 C69 C70 C71 -24.5(7) . . . . ?
C69 C70 C71 O2 5.7(6) . . . . ?
C71 O2 C68 C69 -31.7(7) . . . . ?
C72 O3 C75 C74 -21.8(7) . . . . ?
C72 C73 C74 C75 -5.2(8) . . . . ?
C73 C74 C75 O3 16.4(7) . . . . ?
C75 O3 C72 C73 18.3(7) . . . . ?
C76 O4 C79 C78 -5.9(6) . . . . ?
C76 C77 C78 C79 -35.1(5) . . . . ?
C77 C78 C79 O4 26.1(6) . . . . ?
C79 O4 C76 C77 -16.7(5) . . . . ?
Li2 O0AA C64 C65 155.2(5) . . . . ?
Li2 O0AA C67 C66 -141.1(6) . . . . ?
Li2 O2 C68 C69 149.2(5) . . . . ?
Li2 O2 C71 C70 -165.0(5) . . . . ?
Li2 O3 C72 C73 -178.4(5) . . . . ?
Li2 O3 C75 C74 175.6(5) . . . . ?
Li2 O4 C76 C77 170.0(4) . . . . ?
Li2 O4 C79 C78 167.3(5) . . . . ?
O6 C84 C85 C86 40(2) . . . . ?
O6A C84A C85A C86A 17(5) . . . . ?
O7 C88 C89 C90 -40.8(14) . . . . ?
O7A C88A C89A C90A -5(5) . . . . ?
O8 C92 C93 C94 4.5(17) . . . . ?
O8A C92A C93A C94A 1(2) . . . . ?
C84 O6 C87 C86 1(3) . . . . ?
C84 C85 C86 C87 -35.1(19) . . . . ?
C84A O6A C87A C86A 40(3) . . . . ?
C84A O6A Li3 O6 -21(17) . . . . ?
C84A O6A Li3 O7 145(3) . . . . ?
C84A O6A Li3 O7A 130(2) . . . . ?
C84A O6A Li3 O8 30(3) . . . . ?
C84A O6A Li3 O8A 3(3) . . . . ?
C84A O6A Li3 O5 -109(3) . . . . ?
C84A O6A Li3 O5A -101(3) . . . . ?
C84A C85A C86A C87A 7(5) . . . . ?
C85 C86 C87 O6 22(2) . . . . ?
C85A C86A C87A O6A -31(4) . . . . ?
C87 O6 C84 C85 -26(3) . . . . ?
C87A O6A C84A C85A -35(4) . . . . ?
C87A O6A Li3 O6 -171(23) . . . . ?
C87A O6A Li3 O7 -5(5) . . . . ?
C87A O6A Li3 O7A -20(6) . . . . ?
C87A O6A Li3 O8 -120(5) . . . . ?
C87A O6A Li3 O8A -147(5) . . . . ?
C87A O6A Li3 O5 101(5) . . . . ?
C87A O6A Li3 O5A 109(5) . . . . ?
C88 O7 C91 C90 1.0(13) . . . . ?
C88 C89 C90 C91 39.9(14) . . . . ?
C88A O7A C91A C90A -19(4) . . . . ?
C88A O7A Li3 O6 -92(2) . . . . ?
C88A O7A Li3 O6A -96(2) . . . . ?
C88A O7A Li3 O7 -137(3) . . . . ?
C88A O7A Li3 O8 28(2) . . . . ?
C88A O7A Li3 O8A 29(2) . . . . ?
C88A O7A Li3 O5 143(2) . . . . ?
C88A O7A Li3 O5A 137.7(19) . . . . ?
C88A C89A C90A C91A -8(7) . . . . ?
C89 C90 C91 O7 -23.6(13) . . . . ?
C89A C90A C91A O7A 18(7) . . . . ?
C91 O7 C88 C89 26.8(14) . . . . ?
C91A O7A C88A C89A 14(4) . . . . ?
C91A O7A Li3 O6 71(3) . . . . ?
C91A O7A Li3 O6A 68(3) . . . . ?
C91A O7A Li3 O7 26(2) . . . . ?
C91A O7A Li3 O8 -168(3) . . . . ?
C91A O7A Li3 O8A -167(3) . . . . ?
C91A O7A Li3 O5 -53(3) . . . . ?
C91A O7A Li3 O5A -59(3) . . . . ?
C92 O8 C95 C94 -5(2) . . . . ?
C92 C93 C94 C95 -8(2) . . . . ?
C92A O8A C95A C94A -35(2) . . . . ?
C92A O8A Li3 O6 -149.6(16) . . . . ?
C92A O8A Li3 O6A -152.0(19) . . . . ?
C92A O8A Li3 O7 84.5(17) . . . . ?
C92A O8A Li3 O7A 77.5(17) . . . . ?
C92A O8A Li3 O8 79.8(18) . . . . ?
C92A O8A Li3 O5 -39(2) . . . . ?
C92A O8A Li3 O5A -40.6(17) . . . . ?
C92A C93A C94A C95A -21(2) . . . . ?
C93 C94 C95 O8 8(2) . . . . ?
C93A C94A C95A O8A 34(2) . . . . ?
C95 O8 C92 C93 0.6(15) . . . . ?
C95A O8A C92A C93A 19(2) . . . . ?
C95A O8A Li3 O6 45.1(17) . . . . ?
C95A O8A Li3 O6A 43(2) . . . . ?
C95A O8A Li3 O7 -80.8(16) . . . . ?
C95A O8A Li3 O7A -87.8(16) . . . . ?
C95A O8A Li3 O8 -85.5(16) . . . . ?
C95A O8A Li3 O5 156.1(19) . . . . ?
C95A O8A Li3 O5A 154.1(14) . . . . ?
Li3 O6 C84 C85 154.2(17) . . . . ?
Li3 O6 C87 C86 -179.9(16) . . . . ?
Li3 O6A C84A C85A 163(3) . . . . ?
Li3 O6A C87A C86A -167(4) . . . . ?
Li3 O7 C88 C89 -132.0(11) . . . . ?
Li3 O7 C91 C90 162.8(9) . . . . ?
Li3 O7A C88A C89A -179.2(19) . . . . ?
Li3 O7A C91A C90A 174(3) . . . . ?
Li3 O8 C92 C93 -172.0(9) . . . . ?
Li3 O8 C95 C94 168.5(13) . . . . ?
Li3 O8A C92A C93A -148.4(17) . . . . ?
Li3 O8A C95A C94A 133.5(15) . . . . ?
Li3 O5 C80 C81 166(3) . . . . ?
Li3 O5 C83 C82 173(2) . . . . ?
O9 C96 C97 C98 -43(3) . . . . ?
C96 O9 C99 C98 -4(3) . . . . ?
C96 C97 C98 C99 41(3) . . . . ?
C97 C98 C99 O9 -25(3) . . . . ?
C99 O9 C96 C97 31(3) . . . . ?
O9A C96A C97A C98A 22(2) . . . . ?
C96A O9A C99A C98A 37(3) . . . . ?
C96A C97A C98A C99A 0(3) . . . . ?
C97A C98A C99A O9A -23(3) . . . . ?
C99A O9A C96A C97A -36(2) . . . . ?
O5 C80 C81 C82 6(5) . . . . ?
O5 C83 C82 C81 36(3) . . . . ?
C80 O5 C83 C82 -35(5) . . . . ?
C80 C81 C82 C83 -27(3) . . . . ?
C83 O5 C80 C81 19(6) . . . . ?
C80A C81A C82A C83A -31.9(12) . . . . ?
C81A C80A O5A Li3 -165.2(10) . . . . ?
C81A C80A O5A C83A -17.9(19) . . . . ?
C81A C82A C83A O5A 22.5(16) . . . . ?
C82A C83A O5A Li3 139.0(13) . . . . ?
C82A C83A O5A C80A -3(2) . . . . ?
O5A C80A C81A C82A 30.5(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: thf'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_oral242_rered_xprep_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1403613'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        4-Dy
_chemical_formula_moiety         'C63 H75 Dy3 Se3, C7 H8'
_chemical_formula_sum            'C70 H83 Dy3 Se3'
_chemical_formula_weight         1648.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C70H86Dy3Se3
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'
Se Se -0.0929 2.2259 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_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'

_cell_length_a                   14.8845(13)
_cell_length_b                   18.4953(14)
_cell_length_c                   23.4214(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.098(8)
_cell_angle_gamma                90
_cell_volume                     6280.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11212
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.3740
_cell_measurement_theta_min      2.8900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37134
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.777
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5324  -99.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5324  -99.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       23.8605  -57.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       23.8605   57.0000    0.0000 116

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       23.8605  179.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00   59.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       23.8605  -57.0000    0.0000 107

#__ type_ start__ end____ width___ exp.time_
  7 omega   -5.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       23.8605   57.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
  8 omega  -56.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       23.8605  -57.0000  120.0000 110

#__ type_ start__ end____ width___ exp.time_
  9 omega  -16.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       23.8605   37.0000  150.0000 114
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0108948000
_diffrn_orient_matrix_UB_12      0.0233435000
_diffrn_orient_matrix_UB_13      0.0245799000
_diffrn_orient_matrix_UB_21      -0.0333798000
_diffrn_orient_matrix_UB_22      0.0252432000
_diffrn_orient_matrix_UB_23      -0.0145887000
_diffrn_orient_matrix_UB_31      -0.0339607000
_diffrn_orient_matrix_UB_32      -0.0171691000
_diffrn_orient_matrix_UB_33      0.0121607000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10122
_reflns_number_total             11451
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 
;
 Flack x determined using 4498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.028(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11451
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0366P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35),
 C39(H39), C41(H41), C48(H48), C50(H50), C57(H57), C59(H59), C65(H65), C66(H66),
  C67(H67), C68(H68), C69(H69)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.59392(4) -0.60199(3) -0.41767(3) 0.01616(15) Uani 1 1 d . . . . .
Dy2 Dy -0.57410(4) -0.31281(3) -0.42972(3) 0.01660(15) Uani 1 1 d . . . . .
Dy3 Dy -0.42632(4) -0.47975(3) -0.56947(3) 0.01637(15) Uani 1 1 d . . . . .
Se1 Se -0.65749(10) -0.45217(7) -0.41636(8) 0.0329(4) Uani 1 1 d . . . . .
Se2 Se -0.51598(10) -0.35098(8) -0.53647(6) 0.0296(4) Uani 1 1 d . . . . .
Se3 Se -0.52955(11) -0.59427(8) -0.52585(6) 0.0325(4) Uani 1 1 d . . . . .
C1 C -0.7348(9) -0.6569(7) -0.3824(6) 0.0239(17) Uani 1 1 d . U . . .
C2 C -0.7724(10) -0.6274(8) -0.4381(6) 0.0245(18) Uani 1 1 d . U . . .
H2 H -0.8127 -0.5869 -0.4457 0.029 Uiso 1 1 calc R . . . .
C3 C -0.7408(10) -0.6675(8) -0.4807(7) 0.0255(18) Uani 1 1 d . U . . .
H3 H -0.7556 -0.6587 -0.5217 0.031 Uiso 1 1 calc R . . . .
C4 C -0.6829(9) -0.7232(7) -0.4515(6) 0.0250(18) Uani 1 1 d . U . . .
H4 H -0.6513 -0.7580 -0.4694 0.030 Uiso 1 1 calc R . . . .
C5 C -0.6805(9) -0.7179(7) -0.3909(6) 0.0236(17) Uani 1 1 d . U . . .
H5 H -0.6485 -0.7494 -0.3611 0.028 Uiso 1 1 calc R . . . .
C6 C -0.7506(9) -0.6313(7) -0.3248(6) 0.026(3) Uani 1 1 d . U . . .
H6A H -0.6918 -0.6304 -0.2957 0.039 Uiso 1 1 calc GR . . . .
H6B H -0.7933 -0.6642 -0.3116 0.039 Uiso 1 1 calc GR . . . .
H6C H -0.7770 -0.5825 -0.3294 0.039 Uiso 1 1 calc GR . . . .
C7 C -0.4528(9) -0.6742(7) -0.3539(6) 0.023(3) Uani 1 1 d . . . . .
C8 C -0.4150(9) -0.6177(7) -0.3811(6) 0.021(3) Uani 1 1 d . . . . .
H8 H -0.3805 -0.6227 -0.4104 0.025 Uiso 1 1 calc R . . . .
C9 C -0.4381(9) -0.5516(7) -0.3566(5) 0.018(3) Uani 1 1 d . . . . .
H9 H -0.4212 -0.5046 -0.3667 0.021 Uiso 1 1 calc R . . . .
C10 C -0.4899(9) -0.5678(7) -0.3153(5) 0.020(3) Uani 1 1 d . . . . .
H10 H -0.5146 -0.5339 -0.2925 0.024 Uiso 1 1 calc R . . . .
C11 C -0.4988(9) -0.6436(7) -0.3137(5) 0.021(3) Uani 1 1 d . . . . .
H11 H -0.5307 -0.6696 -0.2894 0.025 Uiso 1 1 calc R . . . .
C12 C -0.4415(12) -0.7541(9) -0.3630(7) 0.048(5) Uani 1 1 d . . . . .
H12A H -0.4985 -0.7793 -0.3608 0.072 Uiso 1 1 calc GR . . . .
H12B H -0.3903 -0.7727 -0.3326 0.072 Uiso 1 1 calc GR . . . .
H12C H -0.4284 -0.7622 -0.4017 0.072 Uiso 1 1 calc GR . . . .
C13 C -0.4812(10) -0.2887(7) -0.3211(6) 0.026(3) Uani 1 1 d . . . . .
C14 C -0.4584(8) -0.3602(7) -0.3349(5) 0.017(3) Uani 1 1 d . . . . .
H14 H -0.4737 -0.4032 -0.3171 0.021 Uiso 1 1 calc R . . . .
C15 C -0.4090(9) -0.3564(7) -0.3798(5) 0.016(3) Uani 1 1 d . . . . .
H15 H -0.3869 -0.3962 -0.3984 0.020 Uiso 1 1 calc R . . . .
C16 C -0.3987(9) -0.2830(7) -0.3918(6) 0.021(3) Uani 1 1 d . . . . .
H16 H -0.3665 -0.2642 -0.4192 0.025 Uiso 1 1 calc R . . . .
C17 C -0.4434(9) -0.2423(7) -0.3569(5) 0.018(3) Uani 1 1 d . . . . .
H17 H -0.4477 -0.1910 -0.3572 0.022 Uiso 1 1 calc R . . . .
C18 C -0.5281(11) -0.2683(8) -0.2721(6) 0.036(4) Uani 1 1 d . . . . .
H18A H -0.5694 -0.2272 -0.2846 0.054 Uiso 1 1 calc GR . . . .
H18B H -0.4812 -0.2549 -0.2371 0.054 Uiso 1 1 calc GR . . . .
H18C H -0.5637 -0.3096 -0.2631 0.054 Uiso 1 1 calc GR . . . .
C19 C -0.6300(10) -0.1812(8) -0.4634(7) 0.029(4) Uani 1 1 d . . . . .
C20 C -0.6910(10) -0.2287(7) -0.5022(6) 0.024(3) Uani 1 1 d . . . . .
H20 H -0.6952 -0.2334 -0.5431 0.029 Uiso 1 1 calc R . . . .
C21 C -0.7426(10) -0.2666(8) -0.4700(7) 0.029(4) Uani 1 1 d . . . . .
H21 H -0.7877 -0.3022 -0.4851 0.035 Uiso 1 1 calc R . . . .
C22 C -0.7176(10) -0.2438(8) -0.4116(7) 0.031(4) Uani 1 1 d . . . . .
H22 H -0.7409 -0.2618 -0.3799 0.037 Uiso 1 1 calc R . . . .
C23 C -0.6503(9) -0.1882(7) -0.4090(6) 0.026(3) Uani 1 1 d . . . . .
H23 H -0.6237 -0.1605 -0.3752 0.031 Uiso 1 1 calc R . . . .
C24 C -0.5647(11) -0.1298(8) -0.4814(9) 0.050(5) Uani 1 1 d . . . . .
H24A H -0.5030 -0.1363 -0.4561 0.075 Uiso 1 1 calc GR . . . .
H24B H -0.5855 -0.0801 -0.4777 0.075 Uiso 1 1 calc GR . . . .
H24C H -0.5624 -0.1391 -0.5222 0.075 Uiso 1 1 calc GR . . . .
C25 C -0.4200(10) -0.5403(7) -0.6706(5) 0.0229(16) Uani 1 1 d . U . . .
C26 C -0.3790(10) -0.4721(7) -0.6711(5) 0.0224(17) Uani 1 1 d . U . . .
H26 H -0.3162 -0.4624 -0.6708 0.027 Uiso 1 1 calc R . . . .
C27 C -0.4516(9) -0.4190(8) -0.6722(5) 0.0232(17) Uani 1 1 d . U . . .
H27 H -0.4450 -0.3680 -0.6721 0.028 Uiso 1 1 calc R . . . .
C28 C -0.5335(10) -0.4575(8) -0.6733(6) 0.0231(17) Uani 1 1 d . U . . .
H28 H -0.5921 -0.4366 -0.6743 0.028 Uiso 1 1 calc R . . . .
C29 C -0.5149(10) -0.5310(8) -0.6729(6) 0.0227(17) Uani 1 1 d . U . . .
H29 H -0.5586 -0.5687 -0.6740 0.027 Uiso 1 1 calc R . . . .
C30 C -0.3732(10) -0.6131(7) -0.6696(6) 0.028(3) Uani 1 1 d . U . . .
H30A H -0.3071 -0.6077 -0.6524 0.041 Uiso 1 1 calc GR . . . .
H30B H -0.3821 -0.6315 -0.7097 0.041 Uiso 1 1 calc GR . . . .
H30C H -0.4001 -0.6470 -0.6460 0.041 Uiso 1 1 calc GR . . . .
C31 C -0.2501(9) -0.4362(8) -0.5344(6) 0.020(3) Uani 1 1 d . . . . .
C32 C -0.2482(9) -0.5125(7) -0.5427(6) 0.020(3) Uani 1 1 d . . . . .
H32 H -0.2242 -0.5363 -0.5720 0.024 Uiso 1 1 calc R . . . .
C33 C -0.2875(10) -0.5467(8) -0.5008(6) 0.025(3) Uani 1 1 d . . . . .
H33 H -0.2939 -0.5974 -0.4966 0.030 Uiso 1 1 calc R . . . .
C34 C -0.3154(9) -0.4937(7) -0.4666(6) 0.020(3) Uani 1 1 d . . . . .
H34 H -0.3446 -0.5019 -0.4350 0.024 Uiso 1 1 calc R . . . .
C35 C -0.2924(9) -0.4250(7) -0.4869(5) 0.018(3) Uani 1 1 d . . . . .
H35 H -0.3036 -0.3794 -0.4711 0.021 Uiso 1 1 calc R . . . .
C36 C -0.2092(11) -0.3800(8) -0.5662(7) 0.032(4) Uani 1 1 d . . . . .
H36A H -0.2114 -0.3964 -0.6063 0.049 Uiso 1 1 calc GR . . . .
H36B H -0.1449 -0.3715 -0.5459 0.049 Uiso 1 1 calc GR . . . .
H36C H -0.2442 -0.3349 -0.5675 0.049 Uiso 1 1 calc GR . . . .
C37 C -0.7823(9) -0.4425(7) -0.4077(6) 0.018(3) Uani 1 1 d . . . . .
C38 C -0.7994(10) -0.4353(7) -0.3512(6) 0.023(3) Uani 1 1 d . . . . .
C39 C -0.8913(11) -0.4321(8) -0.3467(7) 0.031(4) Uani 1 1 d . . . . .
H39 H -0.9035 -0.4280 -0.3087 0.037 Uiso 1 1 calc R . . . .
C40 C -0.9655(10) -0.4347(8) -0.3943(7) 0.030(4) Uani 1 1 d . . . . .
C41 C -0.9448(9) -0.4409(7) -0.4478(7) 0.026(3) Uani 1 1 d . . . . .
H41 H -0.9945 -0.4416 -0.4814 0.031 Uiso 1 1 calc R . . . .
C42 C -0.8569(10) -0.4464(7) -0.4564(6) 0.022(3) Uani 1 1 d . . . . .
C43 C -0.7235(11) -0.4318(10) -0.2962(7) 0.046(5) Uani 1 1 d . . . . .
H43A H -0.6789 -0.4705 -0.2969 0.068 Uiso 1 1 calc GR . . . .
H43B H -0.7499 -0.4376 -0.2618 0.068 Uiso 1 1 calc GR . . . .
H43C H -0.6923 -0.3849 -0.2943 0.068 Uiso 1 1 calc GR . . . .
C44 C -1.0640(11) -0.4293(10) -0.3886(8) 0.050(5) Uani 1 1 d . . . . .
H44A H -1.0941 -0.3883 -0.4119 0.075 Uiso 1 1 calc GR . . . .
H44B H -1.0653 -0.4220 -0.3473 0.075 Uiso 1 1 calc GR . . . .
H44C H -1.0968 -0.4740 -0.4029 0.075 Uiso 1 1 calc GR . . . .
C45 C -0.8439(11) -0.4561(8) -0.5184(6) 0.035(4) Uani 1 1 d . . . . .
H45A H -0.7801 -0.4446 -0.5195 0.052 Uiso 1 1 calc GR . . . .
H45B H -0.8859 -0.4237 -0.5449 0.052 Uiso 1 1 calc GR . . . .
H45C H -0.8575 -0.5063 -0.5308 0.052 Uiso 1 1 calc GR . . . .
C46 C -0.5741(9) -0.2956(7) -0.6051(6) 0.023(3) Uani 1 1 d . . . . .
C47 C -0.5224(9) -0.2412(8) -0.6244(6) 0.022(3) Uani 1 1 d . . . . .
C48 C -0.5631(10) -0.2019(7) -0.6746(6) 0.028(3) Uani 1 1 d . . . . .
H48 H -0.5277 -0.1659 -0.6884 0.033 Uiso 1 1 calc R . . . .
C49 C -0.6525(10) -0.2134(7) -0.7048(6) 0.023(3) Uani 1 1 d . . . . .
C50 C -0.7026(9) -0.2665(7) -0.6836(6) 0.021(3) Uani 1 1 d . . . . .
H50 H -0.7649 -0.2747 -0.7034 0.025 Uiso 1 1 calc R . . . .
C51 C -0.6647(9) -0.3079(7) -0.6344(6) 0.018(3) Uani 1 1 d . . . . .
C52 C -0.4234(10) -0.2240(9) -0.5921(7) 0.041(4) Uani 1 1 d . . . . .
H52A H -0.4216 -0.2145 -0.5507 0.062 Uiso 1 1 calc GR . . . .
H52B H -0.4017 -0.1812 -0.6097 0.062 Uiso 1 1 calc GR . . . .
H52C H -0.3835 -0.2653 -0.5953 0.062 Uiso 1 1 calc GR . . . .
C53 C -0.6961(11) -0.1694(8) -0.7586(6) 0.038(4) Uani 1 1 d . . . . .
H53A H -0.7471 -0.1968 -0.7828 0.057 Uiso 1 1 calc GR . . . .
H53B H -0.6498 -0.1592 -0.7813 0.057 Uiso 1 1 calc GR . . . .
H53C H -0.7197 -0.1238 -0.7464 0.057 Uiso 1 1 calc GR . . . .
C54 C -0.7252(10) -0.3632(8) -0.6153(7) 0.033(4) Uani 1 1 d . . . . .
H54A H -0.7515 -0.3431 -0.5840 0.049 Uiso 1 1 calc GR . . . .
H54B H -0.6885 -0.4062 -0.6008 0.049 Uiso 1 1 calc GR . . . .
H54C H -0.7751 -0.3766 -0.6487 0.049 Uiso 1 1 calc GR . . . .
C55 C -0.5987(10) -0.6557(7) -0.5875(5) 0.020(3) Uani 1 1 d . . . . .
C56 C -0.6832(9) -0.6349(7) -0.6219(6) 0.022(3) Uani 1 1 d . . . . .
C57 C -0.7275(9) -0.6822(7) -0.6654(6) 0.023(3) Uani 1 1 d . . . . .
H57 H -0.7856 -0.6681 -0.6888 0.027 Uiso 1 1 calc R . . . .
C58 C -0.6929(10) -0.7472(7) -0.6764(6) 0.023(3) Uani 1 1 d . . . . .
C59 C -0.6088(10) -0.7663(8) -0.6419(6) 0.028(3) Uani 1 1 d . . . . .
H59 H -0.5829 -0.8113 -0.6492 0.034 Uiso 1 1 calc R . . . .
C60 C -0.5599(9) -0.7236(7) -0.5971(6) 0.021(3) Uani 1 1 d . . . . .
C61 C -0.7254(11) -0.5614(7) -0.6144(7) 0.035(4) Uani 1 1 d . . . . .
H61A H -0.6900 -0.5233 -0.6285 0.052 Uiso 1 1 calc GR . . . .
H61B H -0.7240 -0.5533 -0.5728 0.052 Uiso 1 1 calc GR . . . .
H61C H -0.7895 -0.5602 -0.6370 0.052 Uiso 1 1 calc GR . . . .
C62 C -0.7456(12) -0.7958(9) -0.7241(6) 0.043(4) Uani 1 1 d . . . . .
H62A H -0.8113 -0.7834 -0.7322 0.064 Uiso 1 1 calc GR . . . .
H62B H -0.7374 -0.8463 -0.7112 0.064 Uiso 1 1 calc GR . . . .
H62C H -0.7224 -0.7894 -0.7597 0.064 Uiso 1 1 calc GR . . . .
C63 C -0.4685(10) -0.7505(9) -0.5584(6) 0.040(4) Uani 1 1 d . . . . .
H63A H -0.4761 -0.7582 -0.5184 0.060 Uiso 1 1 calc GR . . . .
H63B H -0.4202 -0.7144 -0.5580 0.060 Uiso 1 1 calc GR . . . .
H63C H -0.4509 -0.7961 -0.5742 0.060 Uiso 1 1 calc GR . . . .
C64 C -1.1198(10) -0.4686(8) -0.7548(7) 0.034(4) Uani 1 1 d . . . . .
C65 C -1.1132(11) -0.4914(9) -0.6985(7) 0.037(4) Uani 1 1 d . . . . .
H65 H -1.1668 -0.5099 -0.6880 0.045 Uiso 1 1 calc R . . . .
C66 C -1.0322(11) -0.4885(9) -0.6566(7) 0.037(4) Uani 1 1 d . . . . .
H66 H -1.0299 -0.5045 -0.6178 0.044 Uiso 1 1 calc R . . . .
C67 C -0.9538(11) -0.4617(8) -0.6719(7) 0.035(4) Uani 1 1 d . . . . .
H67 H -0.8974 -0.4584 -0.6433 0.041 Uiso 1 1 calc R . . . .
C68 C -0.9579(12) -0.4402(9) -0.7284(7) 0.044(4) Uani 1 1 d . . . . .
H68 H -0.9038 -0.4237 -0.7394 0.053 Uiso 1 1 calc R . . . .
C69 C -1.0415(12) -0.4427(9) -0.7697(7) 0.043(4) Uani 1 1 d . . . . .
H69 H -1.0446 -0.4263 -0.8085 0.052 Uiso 1 1 calc R . . . .
C70 C -1.2080(11) -0.4719(9) -0.7992(7) 0.047(5) Uani 1 1 d . . . . .
H70A H -1.2121 -0.5180 -0.8203 0.071 Uiso 1 1 calc GR . . . .
H70B H -1.2110 -0.4319 -0.8269 0.071 Uiso 1 1 calc GR . . . .
H70C H -1.2595 -0.4682 -0.7796 0.071 Uiso 1 1 calc GR . . . .


_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 Se1 2.9306(15) . ?
Dy1 Se3 2.9084(14) . ?
Dy1 C1 2.626(13) . ?
Dy1 C2 2.633(14) . ?
Dy1 C3 2.638(14) . ?
Dy1 C4 2.633(13) . ?
Dy1 C5 2.649(12) . ?
Dy1 C7 2.647(13) . ?
Dy1 C8 2.622(13) . ?
Dy1 C9 2.605(13) . ?
Dy1 C10 2.620(12) . ?
Dy1 C11 2.640(13) . ?
Dy2 Se1 2.9082(15) . ?
Dy2 Se2 2.9117(14) . ?
Dy2 C13 2.644(14) . ?
Dy2 C14 2.633(12) . ?
Dy2 C15 2.599(12) . ?
Dy2 C16 2.619(13) . ?
Dy2 C17 2.625(13) . ?
Dy2 C19 2.634(14) . ?
Dy2 C20 2.643(14) . ?
Dy2 C21 2.616(15) . ?
Dy2 C22 2.604(12) . ?
Dy2 C23 2.662(12) . ?
Dy3 Se2 2.9186(15) . ?
Dy3 Se3 2.9331(15) . ?
Dy3 C25 2.640(12) . ?
Dy3 C26 2.635(12) . ?
Dy3 C27 2.603(12) . ?
Dy3 C28 2.622(14) . ?
Dy3 C29 2.657(14) . ?
Dy3 C31 2.689(13) . ?
Dy3 C32 2.652(13) . ?
Dy3 C33 2.623(13) . ?
Dy3 C34 2.608(13) . ?
Dy3 C35 2.644(12) . ?
Se1 C37 1.923(12) . ?
Se2 C46 1.936(14) . ?
Se3 C55 1.939(13) . ?
C1 C2 1.408(19) . ?
C1 C5 1.428(19) . ?
C1 C6 1.497(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.41(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.42(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(18) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.406(18) . ?
C7 C11 1.403(18) . ?
C7 C12 1.51(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.424(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(18) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.422(18) . ?
C13 C17 1.404(19) . ?
C13 C18 1.519(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.414(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(18) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.43(2) . ?
C19 C23 1.381(19) . ?
C19 C24 1.49(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.38(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.40(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.426(19) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.403(18) . ?
C25 C29 1.41(2) . ?
C25 C30 1.514(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.456(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(19) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.426(19) . ?
C31 C35 1.413(17) . ?
C31 C36 1.487(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.426(18) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.410(17) . ?
C37 C42 1.401(18) . ?
C38 C39 1.396(19) . ?
C38 C43 1.509(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.38(2) . ?
C40 C41 1.363(19) . ?
C40 C44 1.50(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(18) . ?
C42 C45 1.519(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.402(18) . ?
C46 C51 1.388(19) . ?
C47 C48 1.399(19) . ?
C47 C52 1.529(19) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(19) . ?
C49 C50 1.390(18) . ?
C49 C53 1.517(19) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(18) . ?
C51 C54 1.496(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.386(18) . ?
C55 C60 1.422(18) . ?
C56 C57 1.390(19) . ?
C56 C61 1.525(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.355(19) . ?
C58 C59 1.374(19) . ?
C58 C62 1.507(18) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(19) . ?
C60 C63 1.537(19) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.37(2) . ?
C64 C69 1.38(2) . ?
C64 C70 1.48(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.37(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.39(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.37(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.39(2) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se3 Dy1 Se1 97.68(5) . . ?
C1 Dy1 Se1 94.6(3) . . ?
C1 Dy1 Se3 137.5(3) . . ?
C1 Dy1 C2 31.1(4) . . ?
C1 Dy1 C3 51.6(4) . . ?
C1 Dy1 C4 51.8(4) . . ?
C1 Dy1 C5 31.4(4) . . ?
C1 Dy1 C7 102.4(4) . . ?
C1 Dy1 C11 84.1(4) . . ?
C2 Dy1 Se1 81.7(3) . . ?
C2 Dy1 Se3 111.6(3) . . ?
C2 Dy1 C3 31.0(4) . . ?
C2 Dy1 C5 51.2(4) . . ?
C2 Dy1 C7 130.7(4) . . ?
C2 Dy1 C11 115.1(4) . . ?
C3 Dy1 Se1 102.2(3) . . ?
C3 Dy1 Se3 86.0(3) . . ?
C3 Dy1 C5 51.3(4) . . ?
C3 Dy1 C7 122.4(4) . . ?
C3 Dy1 C11 125.9(4) . . ?
C4 Dy1 Se1 131.8(3) . . ?
C4 Dy1 Se3 91.3(3) . . ?
C4 Dy1 C2 51.3(4) . . ?
C4 Dy1 C3 31.2(4) . . ?
C4 Dy1 C5 31.1(4) . . ?
C4 Dy1 C7 91.2(4) . . ?
C4 Dy1 C11 99.1(4) . . ?
C5 Dy1 Se1 126.0(3) . . ?
C5 Dy1 Se3 121.3(3) . . ?
C7 Dy1 Se1 133.5(3) . . ?
C7 Dy1 Se3 98.1(3) . . ?
C7 Dy1 C5 79.9(4) . . ?
C8 Dy1 Se1 114.1(3) . . ?
C8 Dy1 Se3 77.3(3) . . ?
C8 Dy1 C1 132.7(4) . . ?
C8 Dy1 C2 161.4(4) . . ?
C8 Dy1 C3 141.6(4) . . ?
C8 Dy1 C4 114.1(4) . . ?
C8 Dy1 C5 110.2(4) . . ?
C8 Dy1 C7 30.9(4) . . ?
C8 Dy1 C11 51.2(4) . . ?
C9 Dy1 Se1 84.6(3) . . ?
C9 Dy1 Se3 91.9(3) . . ?
C9 Dy1 C1 129.8(4) . . ?
C9 Dy1 C2 154.1(4) . . ?
C9 Dy1 C3 173.1(4) . . ?
C9 Dy1 C4 142.6(4) . . ?
C9 Dy1 C5 125.5(4) . . ?
C9 Dy1 C7 51.4(4) . . ?
C9 Dy1 C8 31.6(4) . . ?
C9 Dy1 C10 31.1(4) . . ?
C9 Dy1 C11 51.2(4) . . ?
C10 Dy1 Se1 83.5(3) . . ?
C10 Dy1 Se3 122.9(3) . . ?
C10 Dy1 C1 98.8(4) . . ?
C10 Dy1 C2 124.9(4) . . ?
C10 Dy1 C3 150.0(4) . . ?
C10 Dy1 C4 129.3(4) . . ?
C10 Dy1 C5 101.4(4) . . ?
C10 Dy1 C7 51.4(4) . . ?
C10 Dy1 C8 51.8(4) . . ?
C10 Dy1 C11 31.1(4) . . ?
C11 Dy1 Se1 111.9(3) . . ?
C11 Dy1 Se3 127.2(3) . . ?
C11 Dy1 C5 74.6(4) . . ?
C11 Dy1 C7 30.8(4) . . ?
Se1 Dy2 Se2 95.43(5) . . ?
C13 Dy2 Se1 100.9(3) . . ?
C13 Dy2 Se2 132.4(3) . . ?
C13 Dy2 C23 80.2(4) . . ?
C14 Dy2 Se1 80.1(3) . . ?
C14 Dy2 Se2 112.2(3) . . ?
C14 Dy2 C13 31.3(4) . . ?
C14 Dy2 C19 131.5(4) . . ?
C14 Dy2 C20 161.2(4) . . ?
C14 Dy2 C23 111.0(4) . . ?
C15 Dy2 Se1 93.4(3) . . ?
C15 Dy2 Se2 82.9(3) . . ?
C15 Dy2 C13 52.0(4) . . ?
C15 Dy2 C14 31.4(4) . . ?
C15 Dy2 C16 31.2(4) . . ?
C15 Dy2 C17 51.4(4) . . ?
C15 Dy2 C19 128.6(4) . . ?
C15 Dy2 C20 152.8(4) . . ?
C15 Dy2 C21 174.6(4) . . ?
C15 Dy2 C22 143.7(4) . . ?
C15 Dy2 C23 125.8(4) . . ?
C16 Dy2 Se1 124.6(3) . . ?
C16 Dy2 Se2 82.8(3) . . ?
C16 Dy2 C13 51.2(4) . . ?
C16 Dy2 C14 51.1(4) . . ?
C16 Dy2 C17 30.6(4) . . ?
C16 Dy2 C19 97.5(4) . . ?
C16 Dy2 C20 123.7(4) . . ?
C16 Dy2 C23 100.9(4) . . ?
C17 Dy2 Se1 129.9(3) . . ?
C17 Dy2 Se2 110.9(3) . . ?
C17 Dy2 C13 30.9(4) . . ?
C17 Dy2 C14 51.0(4) . . ?
C17 Dy2 C19 82.7(4) . . ?
C17 Dy2 C20 114.1(4) . . ?
C17 Dy2 C23 74.6(4) . . ?
C19 Dy2 Se1 137.5(3) . . ?
C19 Dy2 Se2 95.9(3) . . ?
C19 Dy2 C13 101.1(5) . . ?
C19 Dy2 C20 31.4(4) . . ?
C19 Dy2 C23 30.2(4) . . ?
C20 Dy2 Se1 110.8(3) . . ?
C20 Dy2 Se2 82.6(3) . . ?
C20 Dy2 C13 130.0(4) . . ?
C20 Dy2 C23 50.4(4) . . ?
C21 Dy2 Se1 86.0(3) . . ?
C21 Dy2 Se2 102.5(3) . . ?
C21 Dy2 C13 122.8(5) . . ?
C21 Dy2 C14 143.5(4) . . ?
C21 Dy2 C16 148.7(4) . . ?
C21 Dy2 C17 125.5(4) . . ?
C21 Dy2 C19 51.5(5) . . ?
C21 Dy2 C20 30.5(4) . . ?
C21 Dy2 C23 50.9(4) . . ?
C22 Dy2 Se1 91.8(3) . . ?
C22 Dy2 Se2 132.3(3) . . ?
C22 Dy2 C13 91.7(5) . . ?
C22 Dy2 C14 115.5(4) . . ?
C22 Dy2 C16 129.2(5) . . ?
C22 Dy2 C17 99.5(5) . . ?
C22 Dy2 C19 51.7(5) . . ?
C22 Dy2 C20 51.0(4) . . ?
C22 Dy2 C21 31.1(4) . . ?
C22 Dy2 C23 31.4(4) . . ?
C23 Dy2 Se1 122.5(3) . . ?
C23 Dy2 Se2 126.1(3) . . ?
Se2 Dy3 Se3 100.95(5) . . ?
C25 Dy3 Se2 134.0(3) . . ?
C25 Dy3 Se3 97.7(3) . . ?
C25 Dy3 C29 30.9(4) . . ?
C25 Dy3 C31 99.8(4) . . ?
C25 Dy3 C32 83.0(4) . . ?
C25 Dy3 C35 130.1(4) . . ?
C26 Dy3 Se2 115.3(3) . . ?
C26 Dy3 Se3 128.5(3) . . ?
C26 Dy3 C25 30.8(4) . . ?
C26 Dy3 C29 51.3(4) . . ?
C26 Dy3 C31 79.5(4) . . ?
C26 Dy3 C32 76.6(4) . . ?
C26 Dy3 C35 109.2(4) . . ?
C27 Dy3 Se2 85.0(3) . . ?
C27 Dy3 Se3 131.0(3) . . ?
C27 Dy3 C25 51.8(4) . . ?
C27 Dy3 C26 32.3(4) . . ?
C27 Dy3 C28 31.2(4) . . ?
C27 Dy3 C29 51.2(4) . . ?
C27 Dy3 C31 94.6(4) . . ?
C27 Dy3 C32 104.1(4) . . ?
C27 Dy3 C33 134.3(4) . . ?
C27 Dy3 C34 145.6(4) . . ?
C27 Dy3 C35 116.0(4) . . ?
C28 Dy3 Se2 84.2(3) . . ?
C28 Dy3 Se3 100.4(3) . . ?
C28 Dy3 C25 51.1(4) . . ?
C28 Dy3 C26 52.0(4) . . ?
C28 Dy3 C29 30.4(4) . . ?
C28 Dy3 C31 125.6(4) . . ?
C28 Dy3 C32 128.4(4) . . ?
C28 Dy3 C33 150.7(4) . . ?
C28 Dy3 C35 144.9(4) . . ?
C29 Dy3 Se2 111.7(3) . . ?
C29 Dy3 Se3 82.5(3) . . ?
C29 Dy3 C31 129.3(4) . . ?
C31 Dy3 Se2 98.5(3) . . ?
C31 Dy3 Se3 131.5(3) . . ?
C32 Dy3 Se2 128.0(3) . . ?
C32 Dy3 Se3 109.1(3) . . ?
C32 Dy3 C29 113.4(4) . . ?
C32 Dy3 C31 31.0(4) . . ?
C33 Dy3 Se2 124.5(3) . . ?
C33 Dy3 Se3 81.2(3) . . ?
C33 Dy3 C25 99.6(4) . . ?
C33 Dy3 C26 104.1(4) . . ?
C33 Dy3 C29 123.4(4) . . ?
C33 Dy3 C31 51.4(4) . . ?
C33 Dy3 C32 30.8(4) . . ?
C33 Dy3 C35 51.2(4) . . ?
C34 Dy3 Se2 93.9(3) . . ?
C34 Dy3 Se3 83.0(3) . . ?
C34 Dy3 C25 130.0(4) . . ?
C34 Dy3 C26 126.7(4) . . ?
C34 Dy3 C28 176.4(5) . . ?
C34 Dy3 C29 152.5(4) . . ?
C34 Dy3 C31 51.5(4) . . ?
C34 Dy3 C32 50.9(4) . . ?
C34 Dy3 C33 30.8(4) . . ?
C34 Dy3 C35 31.5(4) . . ?
C35 Dy3 Se2 78.9(3) . . ?
C35 Dy3 Se3 112.9(3) . . ?
C35 Dy3 C29 160.0(4) . . ?
C35 Dy3 C31 30.7(4) . . ?
C35 Dy3 C32 50.7(4) . . ?
Dy2 Se1 Dy1 133.65(5) . . ?
C37 Se1 Dy1 114.3(4) . . ?
C37 Se1 Dy2 112.0(4) . . ?
Dy2 Se2 Dy3 131.91(5) . . ?
C46 Se2 Dy2 114.9(4) . . ?
C46 Se2 Dy3 110.9(4) . . ?
Dy1 Se3 Dy3 129.86(5) . . ?
C55 Se3 Dy1 113.3(4) . . ?
C55 Se3 Dy3 113.3(4) . . ?
C2 C1 Dy1 74.7(7) . . ?
C2 C1 C5 107.2(12) . . ?
C2 C1 C6 127.0(13) . . ?
C5 C1 Dy1 75.2(7) . . ?
C5 C1 C6 125.8(12) . . ?
C6 C1 Dy1 117.4(8) . . ?
Dy1 C2 H2 117.5 . . ?
C1 C2 Dy1 74.2(8) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 Dy1 74.7(8) . . ?
C3 C2 C1 109.0(13) . . ?
C3 C2 H2 125.5 . . ?
Dy1 C3 H3 117.4 . . ?
C2 C3 Dy1 74.3(8) . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.8(13) . . ?
C4 C3 Dy1 74.2(8) . . ?
C4 C3 H3 126.1 . . ?
Dy1 C4 H4 116.4 . . ?
C3 C4 Dy1 74.6(8) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Dy1 75.1(7) . . ?
C5 C4 C3 108.0(13) . . ?
C5 C4 H4 126.0 . . ?
Dy1 C5 H5 118.7 . . ?
C1 C5 Dy1 73.4(7) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Dy1 73.8(7) . . ?
C4 C5 C1 108.0(12) . . ?
C4 C5 H5 126.0 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Dy1 73.5(8) . . ?
C8 C7 C12 126.5(13) . . ?
C11 C7 Dy1 74.3(8) . . ?
C11 C7 C8 108.1(12) . . ?
C11 C7 C12 125.3(13) . . ?
C12 C7 Dy1 120.9(10) . . ?
Dy1 C8 H8 116.7 . . ?
C7 C8 Dy1 75.5(8) . . ?
C7 C8 H8 126.3 . . ?
C7 C8 C9 107.3(11) . . ?
C9 C8 Dy1 73.6(7) . . ?
C9 C8 H8 126.3 . . ?
Dy1 C9 H9 116.4 . . ?
C8 C9 Dy1 74.8(8) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 Dy1 75.0(7) . . ?
C10 C9 C8 108.4(11) . . ?
C10 C9 H9 125.8 . . ?
Dy1 C10 H10 116.8 . . ?
C9 C10 Dy1 73.9(7) . . ?
C9 C10 H10 126.2 . . ?
C9 C10 C11 107.5(11) . . ?
C11 C10 Dy1 75.2(7) . . ?
C11 C10 H10 126.2 . . ?
Dy1 C11 H11 117.7 . . ?
C7 C11 Dy1 74.9(7) . . ?
C7 C11 C10 108.7(11) . . ?
C7 C11 H11 125.7 . . ?
C10 C11 Dy1 73.7(7) . . ?
C10 C11 H11 125.7 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Dy2 73.9(7) . . ?
C14 C13 C18 125.3(13) . . ?
C17 C13 Dy2 73.8(8) . . ?
C17 C13 C14 106.4(12) . . ?
C17 C13 C18 128.0(13) . . ?
C18 C13 Dy2 122.6(10) . . ?
Dy2 C14 H14 118.3 . . ?
C13 C14 Dy2 74.8(8) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 Dy2 73.0(7) . . ?
C15 C14 C13 108.4(12) . . ?
C15 C14 H14 125.8 . . ?
Dy2 C15 H15 115.1 . . ?
C14 C15 Dy2 75.6(7) . . ?
C14 C15 H15 126.4 . . ?
C16 C15 Dy2 75.2(8) . . ?
C16 C15 C14 107.2(11) . . ?
C16 C15 H15 126.4 . . ?
Dy2 C16 H16 117.7 . . ?
C15 C16 Dy2 73.6(7) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 Dy2 74.9(8) . . ?
C17 C16 C15 108.6(11) . . ?
C17 C16 H16 125.7 . . ?
Dy2 C17 H17 116.8 . . ?
C13 C17 Dy2 75.3(8) . . ?
C13 C17 H17 125.3 . . ?
C16 C17 Dy2 74.4(8) . . ?
C16 C17 C13 109.4(12) . . ?
C16 C17 H17 125.3 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Dy2 74.6(8) . . ?
C20 C19 C24 125.0(14) . . ?
C23 C19 Dy2 76.0(8) . . ?
C23 C19 C20 106.8(13) . . ?
C23 C19 C24 127.9(15) . . ?
C24 C19 Dy2 119.5(9) . . ?
Dy2 C20 H20 118.5 . . ?
C19 C20 Dy2 73.9(8) . . ?
C19 C20 H20 125.8 . . ?
C21 C20 Dy2 73.7(8) . . ?
C21 C20 C19 108.5(13) . . ?
C21 C20 H20 125.8 . . ?
Dy2 C21 H21 116.5 . . ?
C20 C21 Dy2 75.9(8) . . ?
C20 C21 H21 125.6 . . ?
C20 C21 C22 108.7(14) . . ?
C22 C21 Dy2 74.0(8) . . ?
C22 C21 H21 125.6 . . ?
Dy2 C22 H22 114.4 . . ?
C21 C22 Dy2 74.9(8) . . ?
C21 C22 H22 126.6 . . ?
C21 C22 C23 106.8(13) . . ?
C23 C22 Dy2 76.5(7) . . ?
C23 C22 H22 126.6 . . ?
Dy2 C23 H23 120.3 . . ?
C19 C23 Dy2 73.8(7) . . ?
C19 C23 C22 108.9(12) . . ?
C19 C23 H23 125.5 . . ?
C22 C23 Dy2 72.1(7) . . ?
C22 C23 H23 125.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Dy3 74.3(7) . . ?
C26 C25 C29 108.9(12) . . ?
C26 C25 C30 126.9(13) . . ?
C29 C25 Dy3 75.2(7) . . ?
C29 C25 C30 124.2(13) . . ?
C30 C25 Dy3 118.2(8) . . ?
Dy3 C26 H26 117.9 . . ?
C25 C26 Dy3 74.8(7) . . ?
C25 C26 H26 126.8 . . ?
C25 C26 C27 106.4(12) . . ?
C27 C26 Dy3 72.7(7) . . ?
C27 C26 H26 126.8 . . ?
Dy3 C27 H27 115.7 . . ?
C26 C27 Dy3 75.1(7) . . ?
C26 C27 H27 126.4 . . ?
C28 C27 Dy3 75.1(7) . . ?
C28 C27 C26 107.3(12) . . ?
C28 C27 H27 126.4 . . ?
Dy3 C28 H28 116.6 . . ?
C27 C28 Dy3 73.7(8) . . ?
C27 C28 H28 125.5 . . ?
C29 C28 Dy3 76.2(8) . . ?
C29 C28 C27 109.0(13) . . ?
C29 C28 H28 125.5 . . ?
Dy3 C29 H29 118.8 . . ?
C25 C29 Dy3 73.9(8) . . ?
C25 C29 H29 125.8 . . ?
C28 C29 Dy3 73.4(8) . . ?
C28 C29 C25 108.4(13) . . ?
C28 C29 H29 125.8 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Dy3 73.1(7) . . ?
C32 C31 C36 126.9(12) . . ?
C35 C31 Dy3 72.9(7) . . ?
C35 C31 C32 106.1(11) . . ?
C35 C31 C36 126.8(13) . . ?
C36 C31 Dy3 122.6(10) . . ?
Dy3 C32 H32 117.0 . . ?
C31 C32 Dy3 76.0(8) . . ?
C31 C32 H32 125.4 . . ?
C33 C32 Dy3 73.5(8) . . ?
C33 C32 C31 109.1(11) . . ?
C33 C32 H32 125.4 . . ?
Dy3 C33 H33 116.5 . . ?
C32 C33 Dy3 75.7(8) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 Dy3 74.0(8) . . ?
C34 C33 C32 108.2(12) . . ?
C34 C33 H33 125.9 . . ?
Dy3 C34 H34 115.3 . . ?
C33 C34 Dy3 75.2(8) . . ?
C33 C34 H34 126.0 . . ?
C33 C34 C35 108.1(12) . . ?
C35 C34 Dy3 75.7(7) . . ?
C35 C34 H34 126.0 . . ?
Dy3 C35 H35 117.0 . . ?
C31 C35 Dy3 76.4(8) . . ?
C31 C35 C34 108.4(12) . . ?
C31 C35 H35 125.8 . . ?
C34 C35 Dy3 72.8(7) . . ?
C34 C35 H35 125.8 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Se1 119.5(10) . . ?
C42 C37 Se1 121.0(10) . . ?
C42 C37 C38 119.4(12) . . ?
C37 C38 C43 123.0(13) . . ?
C39 C38 C37 117.5(13) . . ?
C39 C38 C43 119.5(13) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 C38 123.8(13) . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C44 123.0(14) . . ?
C41 C40 C39 116.0(13) . . ?
C41 C40 C44 121.0(14) . . ?
C40 C41 H41 117.9 . . ?
C40 C41 C42 124.3(14) . . ?
C42 C41 H41 117.9 . . ?
C37 C42 C45 122.4(12) . . ?
C41 C42 C37 118.9(13) . . ?
C41 C42 C45 118.7(13) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 Se2 118.3(10) . . ?
C51 C46 Se2 121.7(10) . . ?
C51 C46 C47 120.0(12) . . ?
C46 C47 C52 121.8(13) . . ?
C48 C47 C46 118.7(12) . . ?
C48 C47 C52 119.5(13) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 C47 122.4(13) . . ?
C49 C48 H48 118.8 . . ?
C48 C49 C50 117.5(13) . . ?
C48 C49 C53 121.7(12) . . ?
C50 C49 C53 120.7(13) . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122.2(13) . . ?
C51 C50 H50 118.9 . . ?
C46 C51 C50 119.1(12) . . ?
C46 C51 C54 123.2(12) . . ?
C50 C51 C54 117.7(13) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 Se3 122.0(10) . . ?
C56 C55 C60 120.0(12) . . ?
C60 C55 Se3 118.0(10) . . ?
C55 C56 C57 117.9(12) . . ?
C55 C56 C61 121.6(13) . . ?
C57 C56 C61 120.4(13) . . ?
C56 C57 H57 117.9 . . ?
C58 C57 C56 124.1(13) . . ?
C58 C57 H57 117.9 . . ?
C57 C58 C59 116.7(13) . . ?
C57 C58 C62 121.0(14) . . ?
C59 C58 C62 122.3(13) . . ?
C58 C59 H59 118.2 . . ?
C58 C59 C60 123.6(13) . . ?
C60 C59 H59 118.2 . . ?
C55 C60 C63 122.0(13) . . ?
C59 C60 C55 117.5(13) . . ?
C59 C60 C63 120.4(13) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 118.2(14) . . ?
C65 C64 C70 121.5(15) . . ?
C69 C64 C70 120.3(15) . . ?
C64 C65 H65 118.8 . . ?
C64 C65 C66 122.5(15) . . ?
C66 C65 H65 118.8 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 118.9(15) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(15) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.9(16) . . ?
C69 C68 H68 120.1 . . ?
C64 C69 C68 120.7(15) . . ?
C64 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.5 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 C1 C2 C3 67.2(10) . . . . ?
Dy1 C1 C5 C4 -66.3(9) . . . . ?
Dy1 C2 C3 C4 67.2(10) . . . . ?
Dy1 C3 C4 C5 68.3(9) . . . . ?
Dy1 C4 C5 C1 66.0(9) . . . . ?
Dy1 C7 C8 C9 67.2(9) . . . . ?
Dy1 C7 C11 C10 -66.5(9) . . . . ?
Dy1 C8 C9 C10 68.1(9) . . . . ?
Dy1 C9 C10 C11 68.3(9) . . . . ?
Dy1 C10 C11 C7 67.3(9) . . . . ?
Dy2 C13 C14 C15 65.9(9) . . . . ?
Dy2 C13 C17 C16 -67.3(10) . . . . ?
Dy2 C14 C15 C16 69.2(9) . . . . ?
Dy2 C15 C16 C17 67.4(10) . . . . ?
Dy2 C16 C17 C13 67.9(10) . . . . ?
Dy2 C19 C20 C21 66.1(10) . . . . ?
Dy2 C19 C23 C22 -64.0(9) . . . . ?
Dy2 C20 C21 C22 67.3(10) . . . . ?
Dy2 C21 C22 C23 70.5(9) . . . . ?
Dy2 C22 C23 C19 65.1(9) . . . . ?
Dy3 C25 C26 C27 -66.3(8) . . . . ?
Dy3 C25 C29 C28 65.8(9) . . . . ?
Dy3 C26 C27 C28 -68.8(8) . . . . ?
Dy3 C27 C28 C29 -68.7(9) . . . . ?
Dy3 C28 C29 C25 -66.1(9) . . . . ?
Dy3 C31 C32 C33 -66.6(10) . . . . ?
Dy3 C31 C35 C34 66.4(9) . . . . ?
Dy3 C32 C33 C34 -67.5(10) . . . . ?
Dy3 C33 C34 C35 -69.2(9) . . . . ?
Dy3 C34 C35 C31 -68.7(9) . . . . ?
Se1 C37 C38 C39 -176.8(10) . . . . ?
Se1 C37 C38 C43 2.5(19) . . . . ?
Se1 C37 C42 C41 178.4(10) . . . . ?
Se1 C37 C42 C45 -1.8(17) . . . . ?
Se2 C46 C47 C48 178.7(10) . . . . ?
Se2 C46 C47 C52 -1.3(18) . . . . ?
Se2 C46 C51 C50 -179.8(9) . . . . ?
Se2 C46 C51 C54 1.1(17) . . . . ?
Se3 C55 C56 C57 179.5(9) . . . . ?
Se3 C55 C56 C61 1.7(17) . . . . ?
Se3 C55 C60 C59 -178.8(9) . . . . ?
Se3 C55 C60 C63 3.2(16) . . . . ?
C1 C2 C3 Dy1 -66.9(10) . . . . ?
C1 C2 C3 C4 0.3(16) . . . . ?
C2 C1 C5 Dy1 68.5(9) . . . . ?
C2 C1 C5 C4 2.2(14) . . . . ?
C2 C3 C4 Dy1 -67.3(10) . . . . ?
C2 C3 C4 C5 1.0(15) . . . . ?
C3 C4 C5 Dy1 -68.0(9) . . . . ?
C3 C4 C5 C1 -2.0(15) . . . . ?
C5 C1 C2 Dy1 -68.8(9) . . . . ?
C5 C1 C2 C3 -1.6(15) . . . . ?
C6 C1 C2 Dy1 113.1(13) . . . . ?
C6 C1 C2 C3 -179.6(12) . . . . ?
C6 C1 C5 Dy1 -113.4(13) . . . . ?
C6 C1 C5 C4 -179.7(12) . . . . ?
C7 C8 C9 Dy1 -68.6(10) . . . . ?
C7 C8 C9 C10 -0.4(15) . . . . ?
C8 C7 C11 Dy1 66.3(10) . . . . ?
C8 C7 C11 C10 -0.2(15) . . . . ?
C8 C9 C10 Dy1 -68.0(9) . . . . ?
C8 C9 C10 C11 0.3(15) . . . . ?
C9 C10 C11 Dy1 -67.4(9) . . . . ?
C9 C10 C11 C7 -0.1(15) . . . . ?
C11 C7 C8 Dy1 -66.8(9) . . . . ?
C11 C7 C8 C9 0.4(15) . . . . ?
C12 C7 C8 Dy1 116.6(15) . . . . ?
C12 C7 C8 C9 -176.2(14) . . . . ?
C12 C7 C11 Dy1 -117.1(14) . . . . ?
C12 C7 C11 C10 176.4(14) . . . . ?
C13 C14 C15 Dy2 -67.1(9) . . . . ?
C13 C14 C15 C16 2.1(15) . . . . ?
C14 C13 C17 Dy2 67.3(9) . . . . ?
C14 C13 C17 C16 0.0(16) . . . . ?
C14 C15 C16 Dy2 -69.5(9) . . . . ?
C14 C15 C16 C17 -2.1(15) . . . . ?
C15 C16 C17 Dy2 -66.5(10) . . . . ?
C15 C16 C17 C13 1.4(16) . . . . ?
C17 C13 C14 Dy2 -67.2(10) . . . . ?
C17 C13 C14 C15 -1.3(15) . . . . ?
C18 C13 C14 Dy2 118.9(14) . . . . ?
C18 C13 C14 C15 -175.3(13) . . . . ?
C18 C13 C17 Dy2 -119.0(15) . . . . ?
C18 C13 C17 C16 173.7(14) . . . . ?
C19 C20 C21 Dy2 -66.3(10) . . . . ?
C19 C20 C21 C22 1.0(16) . . . . ?
C20 C19 C23 Dy2 68.8(9) . . . . ?
C20 C19 C23 C22 4.9(15) . . . . ?
C20 C21 C22 Dy2 -68.5(10) . . . . ?
C20 C21 C22 C23 2.0(16) . . . . ?
C21 C22 C23 Dy2 -69.4(9) . . . . ?
C21 C22 C23 C19 -4.3(15) . . . . ?
C23 C19 C20 Dy2 -69.8(9) . . . . ?
C23 C19 C20 C21 -3.7(16) . . . . ?
C24 C19 C20 Dy2 115.5(13) . . . . ?
C24 C19 C20 C21 -178.3(13) . . . . ?
C24 C19 C23 Dy2 -116.7(14) . . . . ?
C24 C19 C23 C22 179.3(13) . . . . ?
C25 C26 C27 Dy3 67.8(8) . . . . ?
C25 C26 C27 C28 -1.0(14) . . . . ?
C26 C25 C29 Dy3 -67.3(9) . . . . ?
C26 C25 C29 C28 -1.5(15) . . . . ?
C26 C27 C28 Dy3 68.8(8) . . . . ?
C26 C27 C28 C29 0.1(14) . . . . ?
C27 C28 C29 Dy3 67.0(9) . . . . ?
C27 C28 C29 C25 0.8(15) . . . . ?
C29 C25 C26 Dy3 67.9(9) . . . . ?
C29 C25 C26 C27 1.5(14) . . . . ?
C30 C25 C26 Dy3 -113.8(13) . . . . ?
C30 C25 C26 C27 179.9(12) . . . . ?
C30 C25 C29 Dy3 114.3(12) . . . . ?
C30 C25 C29 C28 -179.9(12) . . . . ?
C31 C32 C33 Dy3 68.2(10) . . . . ?
C31 C32 C33 C34 0.8(16) . . . . ?
C32 C31 C35 Dy3 -66.1(9) . . . . ?
C32 C31 C35 C34 0.3(15) . . . . ?
C32 C33 C34 Dy3 68.6(10) . . . . ?
C32 C33 C34 C35 -0.6(16) . . . . ?
C33 C34 C35 Dy3 68.9(10) . . . . ?
C33 C34 C35 C31 0.2(16) . . . . ?
C35 C31 C32 Dy3 65.9(9) . . . . ?
C35 C31 C32 C33 -0.7(15) . . . . ?
C36 C31 C32 Dy3 -118.4(14) . . . . ?
C36 C31 C32 C33 175.0(14) . . . . ?
C36 C31 C35 Dy3 118.3(14) . . . . ?
C36 C31 C35 C34 -175.4(14) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C37 C42 C41 1.8(19) . . . . ?
C38 C37 C42 C45 -178.4(12) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C38 C39 C40 C44 -178.4(14) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C40 C41 C42 C37 -3(2) . . . . ?
C40 C41 C42 C45 177.5(13) . . . . ?
C42 C37 C38 C39 -0.2(19) . . . . ?
C42 C37 C38 C43 179.1(13) . . . . ?
C43 C38 C39 C40 179.8(14) . . . . ?
C44 C40 C41 C42 -179.8(14) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C46 C51 C50 1.2(19) . . . . ?
C47 C46 C51 C54 -178.0(12) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C47 C48 C49 C53 179.0(12) . . . . ?
C48 C49 C50 C51 -1.0(19) . . . . ?
C49 C50 C51 C46 0.5(19) . . . . ?
C49 C50 C51 C54 179.7(12) . . . . ?
C51 C46 C47 C48 -2.2(19) . . . . ?
C51 C46 C47 C52 177.8(12) . . . . ?
C52 C47 C48 C49 -178.3(13) . . . . ?
C53 C49 C50 C51 179.9(12) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C55 C60 C59 0.7(18) . . . . ?
C56 C55 C60 C63 -177.3(12) . . . . ?
C56 C57 C58 C59 0(2) . . . . ?
C56 C57 C58 C62 179.5(13) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C58 C59 C60 C55 -1(2) . . . . ?
C58 C59 C60 C63 176.9(13) . . . . ?
C60 C55 C56 C57 0.1(18) . . . . ?
C60 C55 C56 C61 -177.7(12) . . . . ?
C61 C56 C57 C58 177.4(12) . . . . ?
C62 C58 C59 C60 -178.6(13) . . . . ?
C64 C65 C66 C67 0(2) . . . . ?
C65 C64 C69 C68 0(2) . . . . ?
C65 C66 C67 C68 -1(2) . . . . ?
C66 C67 C68 C69 2(3) . . . . ?
C67 C68 C69 C64 -2(3) . . . . ?
C69 C64 C65 C66 1(2) . . . . ?
C70 C64 C65 C66 -179.7(15) . . . . ?
C70 C64 C69 C68 -179.2(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_xral31_rered_xprep
_database_code_depnum_ccdc_archive 'CCDC 1403614'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_audit_creation_date             2015-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        4-Y
_chemical_formula_moiety         'C63 H75 Se3 Y3, C7 H8'
_chemical_formula_sum            'C70 H83 Se3 Y3'
_chemical_formula_weight         1427.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_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'

_cell_length_a                   14.90290(10)
_cell_length_b                   18.42530(10)
_cell_length_c                   23.4230(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.0350(10)
_cell_angle_gamma                90
_cell_volume                     6266.00(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21927
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.5770
_cell_measurement_theta_min      3.8300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23361
_diffrn_reflns_point_group_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.711
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.724
_diffrn_reflns_theta_min         3.876
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   67.67  250.67   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       97.4570   73.8672   81.7092 183

#__ type_ start__ end____ width___ exp.time_
  2 omega   80.85  263.85   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.6420   73.8672  -77.4991 183

#__ type_ start__ end____ width___ exp.time_
  3 phi   -201.78  158.56   1.0009    2.0000
omega____ theta____ kappa____ phi______ frames
 -50.7813  -39.9910   73.8672     -     360

#__ type_ start__ end____ width___ exp.time_
  4 omega   79.90  262.90   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6940   73.8672   30.2616 183

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.65  262.65   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4400   73.8672 -133.6445 183

#__ type_ start__ end____ width___ exp.time_
  6 omega   79.94  262.94   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7290   73.8672   83.2986 183

#__ type_ start__ end____ width___ exp.time_
  7 omega  -97.16   80.84   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -67.3741   73.8672  117.6319 178

#__ type_ start__ end____ width___ exp.time_
  8 omega   96.85  244.85   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6449   73.8672  123.6078 148
;
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0361505000
_diffrn_orient_matrix_UB_12      0.0701097000
_diffrn_orient_matrix_UB_13      0.0227809000
_diffrn_orient_matrix_UB_21      0.0967240000
_diffrn_orient_matrix_UB_22      0.0338855000
_diffrn_orient_matrix_UB_23      0.0093618000
_diffrn_orient_matrix_UB_31      -0.0243571000
_diffrn_orient_matrix_UB_32      0.0304379000
_diffrn_orient_matrix_UB_33      -0.0628663000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.450
_reflns_Friedel_fraction_full    0.461
_reflns_Friedel_fraction_max     0.442
_reflns_number_gt                8997
_reflns_number_total             9014
_reflns_odcompleteness_completeness 97.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.57
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 2770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.010(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         9014
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0324P)²+13.8384P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0582
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34),
 C39(H39), C41(H41), C48(H48), C50(H50), C57(H57), C59(H59), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.92597(2) 0.98007(2) 0.82027(2) 0.01230(8) Uani 1 1 d . . . . .
Y2 Y 1.07397(2) 0.81291(2) 0.68041(2) 0.01265(8) Uani 1 1 d . . . . .
Y3 Y 1.09388(2) 1.10222(2) 0.66809(2) 0.01227(8) Uani 1 1 d . . . . .
Se1 Se 1.01587(3) 0.85141(3) 0.78708(2) 0.02457(11) Uani 1 1 d . . . . .
Se2 Se 1.15714(3) 0.95221(2) 0.66675(3) 0.02750(13) Uani 1 1 d . . . . .
Se3 Se 1.03011(3) 1.09366(3) 0.77657(2) 0.02738(12) Uani 1 1 d . . . . .
C1 C 0.7919(3) 0.9250(2) 0.7375(2) 0.0159(8) Uani 1 1 d . . . . .
H1 H 0.8025 0.8789 0.7219 0.019 Uiso 1 1 calc R . . . .
C2 C 0.8146(3) 0.9929(2) 0.7165(2) 0.0166(8) Uani 1 1 d . . . . .
H2 H 0.8429 1.0005 0.6845 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7877(3) 1.0476(2) 0.7516(2) 0.0180(9) Uani 1 1 d . . . . .
H3 H 0.7946 1.0985 0.7475 0.022 Uiso 1 1 calc R . . . .
C4 C 0.7488(3) 1.0129(3) 0.7939(2) 0.0201(9) Uani 1 1 d . . . . .
H4 H 0.7249 1.0366 0.8233 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7510(3) 0.9369(2) 0.7854(2) 0.0168(8) Uani 1 1 d . . . . .
C6 C 0.7085(3) 0.8799(3) 0.8168(2) 0.0238(10) Uani 1 1 d . . . . .
H6A H 0.7456 0.8355 0.8204 0.036 Uiso 1 1 calc GR . . . .
H6B H 0.6458 0.8694 0.7945 0.036 Uiso 1 1 calc GR . . . .
H6C H 0.7062 0.8975 0.8559 0.036 Uiso 1 1 calc GR . . . .
C7 C 1.0147(3) 1.0316(3) 0.9233(2) 0.0193(9) Uani 1 1 d . . . . .
H7 H 1.0585 1.0693 0.9241 0.023 Uiso 1 1 calc R . . . .
C8 C 1.0331(3) 0.9565(3) 0.9242(2) 0.0195(9) Uani 1 1 d . . . . .
H8 H 1.0914 0.9348 0.9258 0.023 Uiso 1 1 calc R . . . .
C9 C 0.9496(3) 0.9192(3) 0.9226(2) 0.0205(9) Uani 1 1 d . . . . .
H9 H 0.9414 0.8680 0.9226 0.025 Uiso 1 1 calc R . . . .
C10 C 0.8808(3) 0.9720(3) 0.9210(2) 0.0195(9) Uani 1 1 d . . . . .
H10 H 0.8179 0.9622 0.9201 0.023 Uiso 1 1 calc R . . . .
C11 C 0.9197(3) 1.0413(2) 0.9209(2) 0.0189(8) Uani 1 1 d . . . . .
C12 C 0.8712(4) 1.1135(3) 0.9210(2) 0.0300(11) Uani 1 1 d . . . . .
H12A H 0.8969 1.1487 0.8977 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.8801 1.1312 0.9614 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.8053 1.1074 0.9041 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.9576(3) 0.8608(2) 0.5851(2) 0.0168(8) Uani 1 1 d . . . . .
H13 H 0.9732 0.9040 0.5674 0.020 Uiso 1 1 calc R . . . .
C14 C 0.9082(3) 0.8569(2) 0.6298(2) 0.0167(8) Uani 1 1 d . . . . .
H14 H 0.8850 0.8970 0.6474 0.020 Uiso 1 1 calc R . . . .
C15 C 0.8990(3) 0.7829(2) 0.6438(2) 0.0167(8) Uani 1 1 d . . . . .
H15 H 0.8685 0.7643 0.6721 0.020 Uiso 1 1 calc R . . . .
C16 C 0.9436(3) 0.7423(2) 0.6077(2) 0.0197(9) Uani 1 1 d . . . . .
H16 H 0.9485 0.6909 0.6078 0.024 Uiso 1 1 calc R . . . .
C17 C 0.9801(3) 0.7891(2) 0.5712(2) 0.0183(9) Uani 1 1 d . . . . .
C18 C 1.0267(3) 0.7683(3) 0.5231(2) 0.0281(10) Uani 1 1 d . . . . .
H18A H 1.0526 0.8117 0.5088 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.9817 0.7460 0.4908 0.042 Uiso 1 1 calc GR . . . .
H18C H 1.0763 0.7336 0.5382 0.042 Uiso 1 1 calc GR . . . .
C19 C 1.1906(3) 0.7302(2) 0.7537(2) 0.0212(9) Uani 1 1 d . . . . .
H19 H 1.1940 0.7357 0.7945 0.025 Uiso 1 1 calc R . . . .
C20 C 1.2438(3) 0.7681(2) 0.7211(2) 0.0224(10) Uani 1 1 d . . . . .
H20 H 1.2889 0.8039 0.7357 0.027 Uiso 1 1 calc R . . . .
C21 C 1.2184(3) 0.7434(3) 0.6630(2) 0.0271(10) Uani 1 1 d . . . . .
H21 H 1.2437 0.7594 0.6314 0.033 Uiso 1 1 calc R . . . .
C22 C 1.1488(3) 0.6908(3) 0.6598(2) 0.0269(10) Uani 1 1 d . . . . .
H22 H 1.1190 0.6654 0.6254 0.032 Uiso 1 1 calc R . . . .
C23 C 1.1309(3) 0.6822(2) 0.7156(3) 0.0245(10) Uani 1 1 d . . . . .
C24 C 1.0635(4) 0.6306(3) 0.7330(3) 0.0419(16) Uani 1 1 d . . . . .
H24A H 1.0610 0.6396 0.7739 0.063 Uiso 1 1 calc GR . . . .
H24B H 1.0834 0.5806 0.7289 0.063 Uiso 1 1 calc GR . . . .
H24C H 1.0023 0.6381 0.7077 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.9143(3) 1.1172(2) 0.6312(2) 0.0191(9) Uani 1 1 d . . . . .
H25 H 0.8788 1.1219 0.6599 0.023 Uiso 1 1 calc R . . . .
C26 C 0.9385(3) 1.0513(2) 0.6074(2) 0.0162(8) Uani 1 1 d . . . . .
H26 H 0.9226 1.0040 0.6179 0.019 Uiso 1 1 calc R . . . .
C27 C 0.9900(3) 1.0677(2) 0.5658(2) 0.0183(9) Uani 1 1 d . . . . .
H27 H 1.0142 1.0336 0.5428 0.022 Uiso 1 1 calc R . . . .
C28 C 0.9995(3) 1.1434(3) 0.5640(2) 0.0204(9) Uani 1 1 d . . . . .
H28 H 1.0319 1.1693 0.5399 0.025 Uiso 1 1 calc R . . . .
C29 C 0.9522(3) 1.1748(2) 0.6046(2) 0.0202(9) Uani 1 1 d . . . . .
C30 C 0.9401(3) 1.2542(3) 0.6133(3) 0.0289(11) Uani 1 1 d . . . . .
H30A H 0.9414 1.2637 0.6547 0.043 Uiso 1 1 calc GR . . . .
H30B H 0.8809 1.2701 0.5891 0.043 Uiso 1 1 calc GR . . . .
H30C H 0.9901 1.2810 0.6019 0.043 Uiso 1 1 calc GR . . . .
C31 C 1.2722(3) 1.1282(2) 0.6889(2) 0.0205(9) Uani 1 1 d . . . . .
H31 H 1.3135 1.0883 0.6965 0.025 Uiso 1 1 calc R . . . .
C32 C 1.2399(3) 1.1671(3) 0.7313(2) 0.0231(10) Uani 1 1 d . . . . .
H32 H 1.2546 1.1581 0.7723 0.028 Uiso 1 1 calc R . . . .
C33 C 1.1812(3) 1.2228(2) 0.7019(2) 0.0241(10) Uani 1 1 d . . . . .
H33 H 1.1496 1.2579 0.7197 0.029 Uiso 1 1 calc R . . . .
C34 C 1.1782(3) 1.2164(2) 0.6420(2) 0.0209(9) Uani 1 1 d . . . . .
H34 H 1.1443 1.2469 0.6121 0.025 Uiso 1 1 calc R . . . .
C35 C 1.2342(3) 1.1571(2) 0.6332(2) 0.0183(9) Uani 1 1 d . . . . .
C36 C 1.2506(3) 1.1311(3) 0.5755(2) 0.0262(10) Uani 1 1 d . . . . .
H36A H 1.2861 1.0859 0.5815 0.039 Uiso 1 1 calc GR . . . .
H36B H 1.2851 1.1680 0.5592 0.039 Uiso 1 1 calc GR . . . .
H36C H 1.1913 1.1225 0.5481 0.039 Uiso 1 1 calc GR . . . .
C37 C 1.0739(3) 0.7959(2) 0.85543(19) 0.0158(8) Uani 1 1 d . . . . .
C38 C 1.1655(3) 0.8084(2) 0.8856(2) 0.0169(8) Uani 1 1 d . . . . .
C39 C 1.2027(3) 0.7666(2) 0.9348(2) 0.0197(9) Uani 1 1 d . . . . .
H39 H 1.2648 0.7748 0.9548 0.024 Uiso 1 1 calc R . . . .
C40 C 1.1527(3) 0.7136(2) 0.9557(2) 0.0222(9) Uani 1 1 d . . . . .
C41 C 1.0621(3) 0.7021(3) 0.9251(2) 0.0238(10) Uani 1 1 d . . . . .
H41 H 1.0266 0.6660 0.9389 0.029 Uiso 1 1 calc R . . . .
C42 C 1.0220(3) 0.7415(3) 0.8752(2) 0.0216(9) Uani 1 1 d . . . . .
C43 C 1.2258(3) 0.8645(3) 0.8661(3) 0.0275(10) Uani 1 1 d . . . . .
H43A H 1.2659 0.8409 0.8438 0.041 Uiso 1 1 calc GR . . . .
H43B H 1.2636 0.8886 0.9006 0.041 Uiso 1 1 calc GR . . . .
H43C H 1.1871 0.9006 0.8414 0.041 Uiso 1 1 calc GR . . . .
C44 C 1.1956(4) 0.6699(3) 1.0095(2) 0.0322(11) Uani 1 1 d . . . . .
H44A H 1.2261 0.6271 0.9978 0.048 Uiso 1 1 calc GR . . . .
H44B H 1.1476 0.6546 1.0293 0.048 Uiso 1 1 calc GR . . . .
H44C H 1.2410 0.6999 1.0361 0.048 Uiso 1 1 calc GR . . . .
C45 C 0.9244(3) 0.7240(3) 0.8438(3) 0.0330(12) Uani 1 1 d . . . . .
H45A H 0.8852 0.7666 0.8445 0.049 Uiso 1 1 calc GR . . . .
H45B H 0.9016 0.6833 0.8634 0.049 Uiso 1 1 calc GR . . . .
H45C H 0.9231 0.7108 0.8031 0.049 Uiso 1 1 calc GR . . . .
C46 C 1.2840(3) 0.9435(2) 0.6588(2) 0.0165(8) Uani 1 1 d . . . . .
C47 C 1.3001(3) 0.9363(2) 0.6025(2) 0.0201(9) Uani 1 1 d . . . . .
C48 C 1.3915(3) 0.9334(3) 0.5969(2) 0.0240(9) Uani 1 1 d . . . . .
H48 H 1.4033 0.9297 0.5588 0.029 Uiso 1 1 calc R . . . .
C49 C 1.4657(3) 0.9357(2) 0.6451(3) 0.0245(10) Uani 1 1 d . . . . .
C50 C 1.4462(3) 0.9425(2) 0.7000(2) 0.0211(9) Uani 1 1 d . . . . .
H50 H 1.4959 0.9441 0.7335 0.025 Uiso 1 1 calc R . . . .
C51 C 1.3566(3) 0.9472(2) 0.7080(2) 0.0194(9) Uani 1 1 d . . . . .
C52 C 1.2239(4) 0.9307(3) 0.5477(3) 0.0323(12) Uani 1 1 d . . . . .
H52A H 1.1891 0.8857 0.5490 0.048 Uiso 1 1 calc GR . . . .
H52B H 1.2506 0.9302 0.5131 0.048 Uiso 1 1 calc GR . . . .
H52C H 1.1825 0.9724 0.5456 0.048 Uiso 1 1 calc GR . . . .
C53 C 1.5643(3) 0.9307(3) 0.6394(3) 0.0404(14) Uani 1 1 d . . . . .
H53A H 1.5988 0.9728 0.6583 0.061 Uiso 1 1 calc GR . . . .
H53B H 1.5659 0.9300 0.5978 0.061 Uiso 1 1 calc GR . . . .
H53C H 1.5921 0.8861 0.6582 0.061 Uiso 1 1 calc GR . . . .
C54 C 1.3438(4) 0.9564(3) 0.7691(2) 0.0279(10) Uani 1 1 d . . . . .
H54A H 1.3562 1.0070 0.7814 0.042 Uiso 1 1 calc GR . . . .
H54B H 1.3864 0.9244 0.7956 0.042 Uiso 1 1 calc GR . . . .
H54C H 1.2803 0.9440 0.7703 0.042 Uiso 1 1 calc GR . . . .
C55 C 1.0988(3) 1.1557(2) 0.8377(2) 0.0165(8) Uani 1 1 d . . . . .
C56 C 1.0598(3) 1.2230(2) 0.8472(2) 0.0200(9) Uani 1 1 d . . . . .
C57 C 1.1067(3) 1.2671(2) 0.8923(2) 0.0217(9) Uani 1 1 d . . . . .
H57 H 1.0796 1.3118 0.8996 0.026 Uiso 1 1 calc R . . . .
C58 C 1.1917(3) 1.2481(2) 0.9269(2) 0.0211(9) Uani 1 1 d . . . . .
C59 C 1.2292(3) 1.1822(3) 0.9167(2) 0.0197(9) Uani 1 1 d . . . . .
H59 H 1.2877 1.1687 0.9398 0.024 Uiso 1 1 calc R . . . .
C60 C 1.1834(3) 1.1347(2) 0.8731(2) 0.0164(8) Uani 1 1 d . . . . .
C61 C 0.9697(3) 1.2494(3) 0.8096(3) 0.0342(12) Uani 1 1 d . . . . .
H61A H 0.9770 1.2580 0.7696 0.051 Uiso 1 1 calc GR . . . .
H61B H 0.9516 1.2947 0.8259 0.051 Uiso 1 1 calc GR . . . .
H61C H 0.9219 1.2126 0.8090 0.051 Uiso 1 1 calc GR . . . .
C62 C 1.2424(4) 1.2983(3) 0.9748(3) 0.0340(12) Uani 1 1 d . . . . .
H62A H 1.2498 1.2743 1.0129 0.051 Uiso 1 1 calc GR . . . .
H62B H 1.2070 1.3432 0.9746 0.051 Uiso 1 1 calc GR . . . .
H62C H 1.3032 1.3098 0.9677 0.051 Uiso 1 1 calc GR . . . .
C63 C 1.2261(4) 1.0618(3) 0.8662(3) 0.0314(11) Uani 1 1 d . . . . .
H63A H 1.2917 1.0629 0.8856 0.047 Uiso 1 1 calc GR . . . .
H63B H 1.2193 1.0512 0.8245 0.047 Uiso 1 1 calc GR . . . .
H63C H 1.1950 1.0242 0.8841 0.047 Uiso 1 1 calc GR . . . .
C64 C 1.6139(3) 0.9919(3) 0.9488(3) 0.0341(12) Uani 1 1 d . . . . .
H64 H 1.6673 1.0099 0.9378 0.041 Uiso 1 1 calc R . . . .
C65 C 1.5314(4) 0.9890(3) 0.9072(3) 0.0330(12) Uani 1 1 d . . . . .
H65 H 1.5285 1.0050 0.8682 0.040 Uiso 1 1 calc R . . . .
C66 C 1.4533(3) 0.9626(3) 0.9228(3) 0.0302(11) Uani 1 1 d . . . . .
H66 H 1.3969 0.9597 0.8943 0.036 Uiso 1 1 calc R . . . .
C67 C 1.4573(4) 0.9405(3) 0.9797(3) 0.0348(12) Uani 1 1 d . . . . .
H67 H 1.4035 0.9233 0.9905 0.042 Uiso 1 1 calc R . . . .
C68 C 1.5403(4) 0.9435(3) 1.0208(3) 0.0348(12) Uani 1 1 d . . . . .
H68 H 1.5429 0.9278 1.0597 0.042 Uiso 1 1 calc R . . . .
C69 C 1.6205(3) 0.9693(3) 1.0058(3) 0.0302(12) Uani 1 1 d . . . . .
C70 C 1.7102(4) 0.9729(3) 1.0506(3) 0.0416(15) Uani 1 1 d . . . . .
H70A H 1.7148 1.0197 1.0710 0.062 Uiso 1 1 calc GR . . . .
H70B H 1.7614 0.9679 1.0310 0.062 Uiso 1 1 calc GR . . . .
H70C H 1.7127 0.9335 1.0790 0.062 Uiso 1 1 calc GR . . . .


_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
Y1 Se1 2.9135(6) . ?
Y1 Se3 2.9247(6) . ?
Y1 C1 2.652(4) . ?
Y1 C2 2.627(4) . ?
Y1 C3 2.624(4) . ?
Y1 C4 2.642(4) . ?
Y1 C5 2.672(4) . ?
Y1 C7 2.652(5) . ?
Y1 C8 2.630(5) . ?
Y1 C9 2.597(5) . ?
Y1 C10 2.599(5) . ?
Y1 C11 2.633(4) . ?
Y2 Se1 2.9106(6) . ?
Y2 Se2 2.8992(6) . ?
Y2 C13 2.651(4) . ?
Y2 C14 2.616(4) . ?
Y2 C15 2.614(4) . ?
Y2 C16 2.622(4) . ?
Y2 C17 2.661(5) . ?
Y2 C19 2.636(4) . ?
Y2 C20 2.629(4) . ?
Y2 C21 2.615(4) . ?
Y2 C22 2.604(4) . ?
Y2 C23 2.624(4) . ?
Y3 Se2 2.9228(6) . ?
Y3 Se3 2.9110(6) . ?
Y3 C25 2.635(4) . ?
Y3 C26 2.603(4) . ?
Y3 C27 2.621(4) . ?
Y3 C28 2.636(4) . ?
Y3 C29 2.654(4) . ?
Y3 C31 2.635(4) . ?
Y3 C32 2.628(4) . ?
Y3 C33 2.605(4) . ?
Y3 C34 2.594(4) . ?
Y3 C35 2.614(4) . ?
Se1 C37 1.932(4) . ?
Se2 C46 1.947(4) . ?
Se3 C55 1.934(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.414(6) . ?
C1 C5 1.409(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(7) . ?
C5 C6 1.502(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.410(6) . ?
C7 C11 1.415(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(6) . ?
C11 C12 1.515(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.411(6) . ?
C13 C17 1.419(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.415(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(7) . ?
C17 C18 1.501(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.406(7) . ?
C19 C23 1.418(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.409(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(8) . ?
C23 C24 1.504(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.417(6) . ?
C25 C29 1.411(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.428(7) . ?
C29 C30 1.493(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.395(7) . ?
C31 C35 1.404(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.421(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.418(6) . ?
C35 C36 1.506(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.407(6) . ?
C37 C42 1.408(6) . ?
C38 C39 1.394(6) . ?
C38 C43 1.506(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(7) . ?
C40 C41 1.395(7) . ?
C40 C44 1.508(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(7) . ?
C42 C45 1.509(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.399(7) . ?
C46 C51 1.393(6) . ?
C47 C48 1.398(6) . ?
C47 C52 1.514(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(7) . ?
C49 C50 1.386(8) . ?
C49 C53 1.507(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(6) . ?
C51 C54 1.495(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.409(6) . ?
C55 C60 1.399(6) . ?
C56 C57 1.389(7) . ?
C56 C61 1.511(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(7) . ?
C58 C59 1.382(7) . ?
C58 C62 1.516(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.399(6) . ?
C60 C63 1.510(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.387(7) . ?
C64 C69 1.381(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.403(8) . ?
C69 C70 1.503(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Y1 Se3 100.173(19) . . ?
C1 Y1 Se1 79.00(9) . . ?
C1 Y1 Se3 112.94(10) . . ?
C1 Y1 C5 30.70(14) . . ?
C2 Y1 Se1 93.38(10) . . ?
C2 Y1 Se3 83.45(10) . . ?
C2 Y1 C1 31.07(14) . . ?
C2 Y1 C4 51.20(14) . . ?
C2 Y1 C5 51.28(13) . . ?
C2 Y1 C7 153.00(14) . . ?
C2 Y1 C8 175.47(15) . . ?
C2 Y1 C11 130.32(14) . . ?
C3 Y1 Se1 124.56(10) . . ?
C3 Y1 Se3 81.46(10) . . ?
C3 Y1 C1 51.37(13) . . ?
C3 Y1 C2 31.27(14) . . ?
C3 Y1 C4 31.01(15) . . ?
C3 Y1 C5 51.43(13) . . ?
C3 Y1 C7 123.30(14) . . ?
C3 Y1 C8 151.00(14) . . ?
C3 Y1 C11 99.42(14) . . ?
C4 Y1 Se1 128.25(10) . . ?
C4 Y1 Se3 109.60(11) . . ?
C4 Y1 C1 50.84(14) . . ?
C4 Y1 C5 30.91(14) . . ?
C4 Y1 C7 113.44(14) . . ?
C5 Y1 Se1 98.72(10) . . ?
C5 Y1 Se3 131.64(10) . . ?
C7 Y1 Se1 111.67(10) . . ?
C7 Y1 Se3 82.37(10) . . ?
C7 Y1 C1 160.22(14) . . ?
C7 Y1 C5 129.56(14) . . ?
C8 Y1 Se1 83.86(10) . . ?
C8 Y1 Se3 100.55(10) . . ?
C8 Y1 C1 144.46(14) . . ?
C8 Y1 C4 128.34(15) . . ?
C8 Y1 C5 125.51(14) . . ?
C8 Y1 C7 30.96(14) . . ?
C8 Y1 C11 51.58(14) . . ?
C9 Y1 Se1 85.41(10) . . ?
C9 Y1 Se3 131.30(10) . . ?
C9 Y1 C1 115.60(14) . . ?
C9 Y1 C2 144.94(14) . . ?
C9 Y1 C3 133.97(14) . . ?
C9 Y1 C4 103.58(15) . . ?
C9 Y1 C5 94.19(14) . . ?
C9 Y1 C7 51.63(15) . . ?
C9 Y1 C8 31.41(14) . . ?
C9 Y1 C10 31.43(14) . . ?
C9 Y1 C11 51.98(15) . . ?
C10 Y1 Se1 115.10(10) . . ?
C10 Y1 Se3 128.71(10) . . ?
C10 Y1 C1 109.56(14) . . ?
C10 Y1 C2 127.30(14) . . ?
C10 Y1 C3 104.76(14) . . ?
C10 Y1 C4 77.04(15) . . ?
C10 Y1 C5 79.96(14) . . ?
C10 Y1 C7 51.17(14) . . ?
C10 Y1 C8 51.50(14) . . ?
C10 Y1 C11 31.10(14) . . ?
C11 Y1 Se1 134.31(10) . . ?
C11 Y1 Se3 97.78(10) . . ?
C11 Y1 C1 130.20(13) . . ?
C11 Y1 C4 82.89(14) . . ?
C11 Y1 C5 99.92(14) . . ?
C11 Y1 C7 31.06(13) . . ?
Se2 Y2 Se1 95.526(19) . . ?
C13 Y2 Se1 112.17(10) . . ?
C13 Y2 Se2 80.03(9) . . ?
C13 Y2 C17 31.00(13) . . ?
C14 Y2 Se1 83.14(10) . . ?
C14 Y2 Se2 93.40(10) . . ?
C14 Y2 C13 31.08(14) . . ?
C14 Y2 C16 51.22(13) . . ?
C14 Y2 C17 51.49(13) . . ?
C14 Y2 C19 152.99(14) . . ?
C14 Y2 C20 174.43(16) . . ?
C14 Y2 C23 129.20(13) . . ?
C15 Y2 Se1 82.28(10) . . ?
C15 Y2 Se2 124.79(9) . . ?
C15 Y2 C13 51.63(13) . . ?
C15 Y2 C14 31.40(13) . . ?
C15 Y2 C16 31.11(14) . . ?
C15 Y2 C17 51.70(14) . . ?
C15 Y2 C19 123.64(14) . . ?
C15 Y2 C20 149.36(14) . . ?
C15 Y2 C21 129.85(15) . . ?
C15 Y2 C23 97.88(13) . . ?
C16 Y2 Se1 111.01(11) . . ?
C16 Y2 Se2 129.80(11) . . ?
C16 Y2 C13 50.95(14) . . ?
C16 Y2 C17 30.88(15) . . ?
C16 Y2 C19 114.78(14) . . ?
C16 Y2 C20 126.23(14) . . ?
C16 Y2 C23 83.59(15) . . ?
C17 Y2 Se1 132.22(9) . . ?
C17 Y2 Se2 100.66(10) . . ?
C19 Y2 Se1 82.05(11) . . ?
C19 Y2 Se2 110.40(10) . . ?
C19 Y2 C13 162.07(14) . . ?
C19 Y2 C17 131.10(14) . . ?
C20 Y2 Se1 102.37(12) . . ?
C20 Y2 Se2 85.27(10) . . ?
C20 Y2 C13 143.45(15) . . ?
C20 Y2 C17 123.42(15) . . ?
C20 Y2 C19 30.98(15) . . ?
C21 Y2 Se1 131.92(12) . . ?
C21 Y2 Se2 91.64(12) . . ?
C21 Y2 C13 115.89(16) . . ?
C21 Y2 C14 143.84(16) . . ?
C21 Y2 C16 99.84(15) . . ?
C21 Y2 C17 92.40(15) . . ?
C21 Y2 C19 51.20(16) . . ?
C21 Y2 C20 31.03(17) . . ?
C21 Y2 C23 51.72(16) . . ?
C22 Y2 Se1 126.36(13) . . ?
C22 Y2 Se2 122.17(12) . . ?
C22 Y2 C13 110.94(15) . . ?
C22 Y2 C14 125.70(15) . . ?
C22 Y2 C15 101.18(15) . . ?
C22 Y2 C16 74.71(14) . . ?
C22 Y2 C17 80.40(15) . . ?
C22 Y2 C19 51.27(16) . . ?
C22 Y2 C20 51.53(15) . . ?
C22 Y2 C21 31.32(16) . . ?
C22 Y2 C23 31.12(17) . . ?
C23 Y2 Se1 95.25(12) . . ?
C23 Y2 Se2 137.00(10) . . ?
C23 Y2 C13 132.39(15) . . ?
C23 Y2 C17 102.32(15) . . ?
C23 Y2 C19 31.28(15) . . ?
C23 Y2 C20 51.75(14) . . ?
Se3 Y3 Se2 97.335(19) . . ?
C25 Y3 Se2 113.69(10) . . ?
C25 Y3 Se3 77.58(11) . . ?
C25 Y3 C28 51.36(14) . . ?
C25 Y3 C29 30.96(14) . . ?
C25 Y3 C31 161.59(14) . . ?
C26 Y3 Se2 84.40(9) . . ?
C26 Y3 Se3 91.83(10) . . ?
C26 Y3 C25 31.38(13) . . ?
C26 Y3 C27 31.14(14) . . ?
C26 Y3 C28 51.35(14) . . ?
C26 Y3 C29 51.59(13) . . ?
C26 Y3 C31 154.42(15) . . ?
C26 Y3 C32 173.35(15) . . ?
C26 Y3 C33 142.66(14) . . ?
C26 Y3 C35 130.10(15) . . ?
C27 Y3 Se2 83.46(10) . . ?
C27 Y3 Se3 122.89(10) . . ?
C27 Y3 C25 51.58(14) . . ?
C27 Y3 C28 30.96(14) . . ?
C27 Y3 C29 51.60(14) . . ?
C27 Y3 C31 125.19(15) . . ?
C27 Y3 C32 150.32(15) . . ?
C28 Y3 Se2 111.61(11) . . ?
C28 Y3 Se3 127.71(10) . . ?
C28 Y3 C29 31.31(15) . . ?
C29 Y3 Se2 133.52(10) . . ?
C29 Y3 Se3 98.13(11) . . ?
C31 Y3 Se2 81.94(10) . . ?
C31 Y3 Se3 111.26(11) . . ?
C31 Y3 C28 115.10(15) . . ?
C31 Y3 C29 130.80(14) . . ?
C32 Y3 Se2 102.02(11) . . ?
C32 Y3 Se3 85.70(11) . . ?
C32 Y3 C25 142.01(15) . . ?
C32 Y3 C28 126.24(15) . . ?
C32 Y3 C29 122.63(14) . . ?
C32 Y3 C31 30.74(16) . . ?
C33 Y3 Se2 132.01(10) . . ?
C33 Y3 Se3 91.12(12) . . ?
C33 Y3 C25 114.26(14) . . ?
C33 Y3 C27 129.52(15) . . ?
C33 Y3 C28 99.31(16) . . ?
C33 Y3 C29 91.15(14) . . ?
C33 Y3 C31 51.34(14) . . ?
C33 Y3 C32 31.50(15) . . ?
C33 Y3 C35 52.10(15) . . ?
C34 Y3 Se2 126.15(10) . . ?
C34 Y3 Se3 121.38(11) . . ?
C34 Y3 C25 110.36(14) . . ?
C34 Y3 C26 125.62(14) . . ?
C34 Y3 C27 101.49(15) . . ?
C34 Y3 C28 74.61(14) . . ?
C34 Y3 C29 79.95(14) . . ?
C34 Y3 C31 51.24(14) . . ?
C34 Y3 C32 51.65(15) . . ?
C34 Y3 C33 31.23(16) . . ?
C34 Y3 C35 31.60(14) . . ?
C35 Y3 Se2 94.57(10) . . ?
C35 Y3 Se3 137.36(10) . . ?
C35 Y3 C25 132.97(15) . . ?
C35 Y3 C27 99.04(14) . . ?
C35 Y3 C28 84.10(14) . . ?
C35 Y3 C29 102.77(14) . . ?
C35 Y3 C31 31.04(15) . . ?
C35 Y3 C32 51.74(15) . . ?
Y2 Se1 Y1 132.15(2) . . ?
C37 Se1 Y1 110.87(13) . . ?
C37 Se1 Y2 114.72(13) . . ?
Y2 Se2 Y3 133.559(18) . . ?
C46 Se2 Y2 112.71(12) . . ?
C46 Se2 Y3 113.65(12) . . ?
Y3 Se3 Y1 130.38(2) . . ?
C55 Se3 Y1 113.42(13) . . ?
C55 Se3 Y3 113.07(13) . . ?
Y1 C1 H1 117.4 . . ?
C2 C1 Y1 73.5(2) . . ?
C2 C1 H1 125.7 . . ?
C5 C1 Y1 75.4(2) . . ?
C5 C1 H1 125.7 . . ?
C5 C1 C2 108.6(4) . . ?
Y1 C2 H2 116.3 . . ?
C1 C2 Y1 75.5(2) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 107.9(4) . . ?
C3 C2 Y1 74.3(3) . . ?
C3 C2 H2 126.1 . . ?
Y1 C3 H3 116.2 . . ?
C2 C3 Y1 74.5(2) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 Y1 75.2(3) . . ?
C4 C3 C2 107.5(4) . . ?
C4 C3 H3 126.3 . . ?
Y1 C4 H4 116.9 . . ?
C3 C4 Y1 73.8(2) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 C5 108.9(4) . . ?
C5 C4 Y1 75.7(2) . . ?
C5 C4 H4 125.5 . . ?
C1 C5 Y1 73.9(2) . . ?
C1 C5 C4 107.1(4) . . ?
C1 C5 C6 125.9(4) . . ?
C4 C5 Y1 73.4(2) . . ?
C4 C5 C6 126.7(4) . . ?
C6 C5 Y1 123.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Y1 C7 H7 118.7 . . ?
C8 C7 Y1 73.6(3) . . ?
C8 C7 H7 125.9 . . ?
C8 C7 C11 108.3(4) . . ?
C11 C7 Y1 73.7(3) . . ?
C11 C7 H7 125.9 . . ?
Y1 C8 H8 117.6 . . ?
C7 C8 Y1 75.4(3) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(4) . . ?
C9 C8 Y1 73.0(3) . . ?
C9 C8 H8 126.0 . . ?
Y1 C9 H9 115.9 . . ?
C8 C9 Y1 75.6(3) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 Y1 74.4(3) . . ?
C10 C9 C8 107.2(4) . . ?
C10 C9 H9 126.4 . . ?
Y1 C10 H10 116.6 . . ?
C9 C10 Y1 74.2(3) . . ?
C9 C10 H10 125.4 . . ?
C11 C10 Y1 75.8(3) . . ?
C11 C10 C9 109.3(4) . . ?
C11 C10 H10 125.4 . . ?
C7 C11 Y1 75.2(3) . . ?
C7 C11 C12 125.8(4) . . ?
C10 C11 Y1 73.1(3) . . ?
C10 C11 C7 107.2(4) . . ?
C10 C11 C12 127.0(4) . . ?
C12 C11 Y1 119.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Y2 C13 H13 118.0 . . ?
C14 C13 Y2 73.1(2) . . ?
C14 C13 H13 125.9 . . ?
C14 C13 C17 108.2(4) . . ?
C17 C13 Y2 74.9(3) . . ?
C17 C13 H13 125.9 . . ?
Y2 C14 H14 116.3 . . ?
C13 C14 Y2 75.8(2) . . ?
C13 C14 H14 125.8 . . ?
C13 C14 C15 108.4(4) . . ?
C15 C14 Y2 74.2(2) . . ?
C15 C14 H14 125.8 . . ?
Y2 C15 H15 116.5 . . ?
C14 C15 Y2 74.4(2) . . ?
C14 C15 H15 126.6 . . ?
C16 C15 Y2 74.8(2) . . ?
C16 C15 C14 106.9(4) . . ?
C16 C15 H15 126.6 . . ?
Y2 C16 H16 116.6 . . ?
C15 C16 Y2 74.1(2) . . ?
C15 C16 H16 125.1 . . ?
C15 C16 C17 109.8(4) . . ?
C17 C16 Y2 76.1(2) . . ?
C17 C16 H16 125.1 . . ?
C13 C17 Y2 74.1(3) . . ?
C13 C17 C18 125.6(5) . . ?
C16 C17 Y2 73.1(3) . . ?
C16 C17 C13 106.8(4) . . ?
C16 C17 C18 127.4(4) . . ?
C18 C17 Y2 122.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Y2 C19 H19 118.1 . . ?
C20 C19 Y2 74.2(3) . . ?
C20 C19 H19 125.7 . . ?
C20 C19 C23 108.5(5) . . ?
C23 C19 Y2 73.9(3) . . ?
C23 C19 H19 125.7 . . ?
Y2 C20 H20 117.2 . . ?
C19 C20 Y2 74.8(2) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 Y2 73.9(2) . . ?
C21 C20 C19 107.8(4) . . ?
C21 C20 H20 126.1 . . ?
Y2 C21 H21 117.1 . . ?
C20 C21 Y2 75.0(3) . . ?
C20 C21 H21 126.0 . . ?
C20 C21 C22 108.0(5) . . ?
C22 C21 Y2 73.9(2) . . ?
C22 C21 H21 126.0 . . ?
Y2 C22 H22 116.4 . . ?
C21 C22 Y2 74.8(3) . . ?
C21 C22 H22 125.6 . . ?
C23 C22 Y2 75.2(3) . . ?
C23 C22 C21 108.7(5) . . ?
C23 C22 H22 125.6 . . ?
C19 C23 Y2 74.8(2) . . ?
C19 C23 C24 125.8(5) . . ?
C22 C23 Y2 73.7(3) . . ?
C22 C23 C19 107.0(4) . . ?
C22 C23 C24 127.2(5) . . ?
C24 C23 Y2 118.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Y3 C25 H25 117.6 . . ?
C26 C25 Y3 73.1(2) . . ?
C26 C25 H25 126.0 . . ?
C29 C25 Y3 75.3(2) . . ?
C29 C25 H25 126.0 . . ?
C29 C25 C26 108.0(4) . . ?
Y3 C26 H26 115.7 . . ?
C25 C26 Y3 75.5(2) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 Y3 75.1(2) . . ?
C27 C26 C25 108.4(4) . . ?
C27 C26 H26 125.8 . . ?
Y3 C27 H27 117.2 . . ?
C26 C27 Y3 73.7(3) . . ?
C26 C27 H27 126.0 . . ?
C26 C27 C28 108.1(4) . . ?
C28 C27 Y3 75.1(3) . . ?
C28 C27 H27 126.0 . . ?
Y3 C28 H28 117.2 . . ?
C27 C28 Y3 73.9(3) . . ?
C27 C28 H28 125.8 . . ?
C27 C28 C29 108.4(4) . . ?
C29 C28 Y3 75.0(3) . . ?
C29 C28 H28 125.8 . . ?
C25 C29 Y3 73.8(2) . . ?
C25 C29 C28 107.1(4) . . ?
C25 C29 C30 127.1(5) . . ?
C28 C29 Y3 73.7(2) . . ?
C28 C29 C30 125.6(4) . . ?
C30 C29 Y3 121.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Y3 C31 H31 118.6 . . ?
C32 C31 Y3 74.3(2) . . ?
C32 C31 H31 125.2 . . ?
C32 C31 C35 109.6(4) . . ?
C35 C31 Y3 73.6(2) . . ?
C35 C31 H31 125.2 . . ?
Y3 C32 H32 117.5 . . ?
C31 C32 Y3 74.9(3) . . ?
C31 C32 H32 126.3 . . ?
C31 C32 C33 107.5(4) . . ?
C33 C32 Y3 73.4(3) . . ?
C33 C32 H32 126.3 . . ?
Y3 C33 H33 116.8 . . ?
C32 C33 Y3 75.1(3) . . ?
C32 C33 H33 126.2 . . ?
C34 C33 Y3 73.9(3) . . ?
C34 C33 C32 107.6(4) . . ?
C34 C33 H33 126.2 . . ?
Y3 C34 H34 116.6 . . ?
C33 C34 Y3 74.8(3) . . ?
C33 C34 H34 125.6 . . ?
C33 C34 C35 108.9(4) . . ?
C35 C34 Y3 75.0(2) . . ?
C35 C34 H34 125.6 . . ?
C31 C35 Y3 75.3(2) . . ?
C31 C35 C34 106.5(4) . . ?
C31 C35 C36 126.9(4) . . ?
C34 C35 Y3 73.4(2) . . ?
C34 C35 C36 126.6(4) . . ?
C36 C35 Y3 117.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Se1 122.1(3) . . ?
C38 C37 C42 119.6(4) . . ?
C42 C37 Se1 118.2(3) . . ?
C37 C38 C43 122.5(4) . . ?
C39 C38 C37 119.0(4) . . ?
C39 C38 C43 118.5(4) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.6(4) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 117.5(4) . . ?
C39 C40 C44 120.8(4) . . ?
C41 C40 C44 121.8(5) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.4(4) . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C45 122.2(4) . . ?
C41 C42 C37 119.0(4) . . ?
C41 C42 C45 118.9(4) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 Se2 118.4(3) . . ?
C51 C46 Se2 120.5(3) . . ?
C51 C46 C47 121.1(4) . . ?
C46 C47 C52 123.3(4) . . ?
C48 C47 C46 118.1(4) . . ?
C48 C47 C52 118.6(5) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 C47 122.4(5) . . ?
C49 C48 H48 118.8 . . ?
C48 C49 C53 122.5(5) . . ?
C50 C49 C48 117.4(4) . . ?
C50 C49 C53 120.1(5) . . ?
C49 C50 H50 118.7 . . ?
C49 C50 C51 122.6(4) . . ?
C51 C50 H50 118.7 . . ?
C46 C51 C54 123.6(4) . . ?
C50 C51 C46 118.4(4) . . ?
C50 C51 C54 118.0(4) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 Se3 118.0(3) . . ?
C60 C55 Se3 122.1(3) . . ?
C60 C55 C56 119.8(4) . . ?
C55 C56 C61 122.4(4) . . ?
C57 C56 C55 118.7(4) . . ?
C57 C56 C61 118.9(4) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122.3(4) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 C62 121.1(5) . . ?
C59 C58 C57 118.1(4) . . ?
C59 C58 C62 120.8(4) . . ?
C58 C59 H59 119.1 . . ?
C58 C59 C60 121.8(4) . . ?
C60 C59 H59 119.1 . . ?
C55 C60 C59 119.1(4) . . ?
C55 C60 C63 121.8(4) . . ?
C59 C60 C63 119.1(4) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 H64 119.1 . . ?
C69 C64 H64 119.1 . . ?
C69 C64 C65 121.8(5) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.5(6) . . ?
C66 C65 H65 120.3 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.1(5) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(5) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 121.1(6) . . ?
C69 C68 H68 119.5 . . ?
C64 C69 C68 117.8(5) . . ?
C64 C69 C70 121.3(5) . . ?
C68 C69 C70 120.9(6) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 C1 C2 C3 -67.8(3) . . . . ?
Y1 C1 C5 C4 66.4(3) . . . . ?
Y1 C1 C5 C6 -119.8(4) . . . . ?
Y1 C2 C3 C4 -68.6(3) . . . . ?
Y1 C3 C4 C5 -68.2(3) . . . . ?
Y1 C4 C5 C1 -66.8(3) . . . . ?
Y1 C4 C5 C6 119.5(4) . . . . ?
Y1 C7 C8 C9 -66.3(3) . . . . ?
Y1 C7 C11 C10 66.7(3) . . . . ?
Y1 C7 C11 C12 -115.9(5) . . . . ?
Y1 C8 C9 C10 -68.2(3) . . . . ?
Y1 C9 C10 C11 -68.3(3) . . . . ?
Y1 C10 C11 C7 -68.1(3) . . . . ?
Y1 C10 C11 C12 114.5(5) . . . . ?
Y2 C13 C14 C15 -67.7(3) . . . . ?
Y2 C13 C17 C16 66.3(3) . . . . ?
Y2 C13 C17 C18 -118.5(4) . . . . ?
Y2 C14 C15 C16 -68.3(3) . . . . ?
Y2 C15 C16 C17 -68.3(3) . . . . ?
Y2 C16 C17 C13 -67.0(3) . . . . ?
Y2 C16 C17 C18 117.9(4) . . . . ?
Y2 C19 C20 C21 -67.2(3) . . . . ?
Y2 C19 C23 C22 67.2(3) . . . . ?
Y2 C19 C23 C24 -114.5(4) . . . . ?
Y2 C20 C21 C22 -67.2(3) . . . . ?
Y2 C21 C22 C23 -68.2(3) . . . . ?
Y2 C22 C23 C19 -68.0(3) . . . . ?
Y2 C22 C23 C24 113.7(4) . . . . ?
Y3 C25 C26 C27 -68.6(3) . . . . ?
Y3 C25 C29 C28 66.7(3) . . . . ?
Y3 C25 C29 C30 -117.5(5) . . . . ?
Y3 C26 C27 C28 -67.9(3) . . . . ?
Y3 C27 C28 C29 -67.7(3) . . . . ?
Y3 C28 C29 C25 -66.7(3) . . . . ?
Y3 C28 C29 C30 117.4(4) . . . . ?
Y3 C31 C32 C33 -66.7(3) . . . . ?
Y3 C31 C35 C34 67.3(3) . . . . ?
Y3 C31 C35 C36 -113.6(4) . . . . ?
Y3 C32 C33 C34 -67.4(3) . . . . ?
Y3 C33 C34 C35 -67.9(3) . . . . ?
Y3 C34 C35 C31 -68.7(3) . . . . ?
Y3 C34 C35 C36 112.2(4) . . . . ?
Se1 C37 C38 C39 179.6(3) . . . . ?
Se1 C37 C38 C43 -1.5(6) . . . . ?
Se1 C37 C42 C41 -178.6(4) . . . . ?
Se1 C37 C42 C45 1.8(6) . . . . ?
Se2 C46 C47 C48 177.1(3) . . . . ?
Se2 C46 C47 C52 -3.5(6) . . . . ?
Se2 C46 C51 C50 -178.4(3) . . . . ?
Se2 C46 C51 C54 1.1(6) . . . . ?
Se3 C55 C56 C57 177.8(3) . . . . ?
Se3 C55 C56 C61 -3.2(6) . . . . ?
Se3 C55 C60 C59 -179.7(3) . . . . ?
Se3 C55 C60 C63 -0.8(6) . . . . ?
C1 C2 C3 Y1 68.6(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C1 C5 Y1 -66.5(3) . . . . ?
C2 C1 C5 C4 -0.1(5) . . . . ?
C2 C1 C5 C6 173.7(4) . . . . ?
C2 C3 C4 Y1 68.1(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 Y1 66.9(3) . . . . ?
C3 C4 C5 C1 0.1(5) . . . . ?
C3 C4 C5 C6 -173.6(4) . . . . ?
C5 C1 C2 Y1 67.8(3) . . . . ?
C5 C1 C2 C3 0.1(5) . . . . ?
C7 C8 C9 Y1 67.9(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C7 C11 Y1 -66.1(3) . . . . ?
C8 C7 C11 C10 0.6(5) . . . . ?
C8 C7 C11 C12 178.0(5) . . . . ?
C8 C9 C10 Y1 69.0(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 Y1 67.3(3) . . . . ?
C9 C10 C11 C7 -0.8(5) . . . . ?
C9 C10 C11 C12 -178.2(5) . . . . ?
C11 C7 C8 Y1 66.1(3) . . . . ?
C11 C7 C8 C9 -0.1(5) . . . . ?
C13 C14 C15 Y2 68.7(3) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C13 C17 Y2 -66.1(3) . . . . ?
C14 C13 C17 C16 0.2(5) . . . . ?
C14 C13 C17 C18 175.4(4) . . . . ?
C14 C15 C16 Y2 68.1(3) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 Y2 67.1(3) . . . . ?
C15 C16 C17 C13 0.1(5) . . . . ?
C15 C16 C17 C18 -175.0(4) . . . . ?
C17 C13 C14 Y2 67.3(3) . . . . ?
C17 C13 C14 C15 -0.4(5) . . . . ?
C19 C20 C21 Y2 67.7(3) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C19 C23 Y2 -66.7(3) . . . . ?
C20 C19 C23 C22 0.5(5) . . . . ?
C20 C19 C23 C24 178.8(4) . . . . ?
C20 C21 C22 Y2 67.9(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 Y2 67.9(3) . . . . ?
C21 C22 C23 C19 -0.1(5) . . . . ?
C21 C22 C23 C24 -178.4(4) . . . . ?
C23 C19 C20 Y2 66.5(3) . . . . ?
C23 C19 C20 C21 -0.7(5) . . . . ?
C25 C26 C27 Y3 68.8(3) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C25 C29 Y3 -66.3(3) . . . . ?
C26 C25 C29 C28 0.3(5) . . . . ?
C26 C25 C29 C30 176.1(4) . . . . ?
C26 C27 C28 Y3 67.0(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 Y3 67.0(3) . . . . ?
C27 C28 C29 C25 0.2(5) . . . . ?
C27 C28 C29 C30 -175.6(4) . . . . ?
C29 C25 C26 Y3 67.8(3) . . . . ?
C29 C25 C26 C27 -0.8(5) . . . . ?
C31 C32 C33 Y3 67.7(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C31 C35 Y3 -66.2(3) . . . . ?
C32 C31 C35 C34 1.1(5) . . . . ?
C32 C31 C35 C36 -179.8(4) . . . . ?
C32 C33 C34 Y3 68.2(3) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 Y3 67.8(3) . . . . ?
C33 C34 C35 C31 -0.9(5) . . . . ?
C33 C34 C35 C36 -180.0(4) . . . . ?
C35 C31 C32 Y3 65.8(3) . . . . ?
C35 C31 C32 C33 -0.9(5) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C38 C37 C42 C41 1.3(7) . . . . ?
C38 C37 C42 C45 -178.2(4) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C38 C39 C40 C44 -179.6(4) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
C40 C41 C42 C37 -1.3(7) . . . . ?
C40 C41 C42 C45 178.3(5) . . . . ?
C42 C37 C38 C39 -0.4(7) . . . . ?
C42 C37 C38 C43 178.6(4) . . . . ?
C43 C38 C39 C40 -179.7(4) . . . . ?
C44 C40 C41 C42 -179.4(5) . . . . ?
C46 C47 C48 C49 1.5(7) . . . . ?
C47 C46 C51 C50 -0.8(6) . . . . ?
C47 C46 C51 C54 178.7(4) . . . . ?
C47 C48 C49 C50 -1.2(7) . . . . ?
C47 C48 C49 C53 178.4(5) . . . . ?
C48 C49 C50 C51 -0.2(7) . . . . ?
C49 C50 C51 C46 1.2(7) . . . . ?
C49 C50 C51 C54 -178.4(4) . . . . ?
C51 C46 C47 C48 -0.5(6) . . . . ?
C51 C46 C47 C52 178.8(4) . . . . ?
C52 C47 C48 C49 -177.8(5) . . . . ?
C53 C49 C50 C51 -179.8(4) . . . . ?
C55 C56 C57 C58 2.1(7) . . . . ?
C56 C55 C60 C59 -1.5(6) . . . . ?
C56 C55 C60 C63 177.4(4) . . . . ?
C56 C57 C58 C59 -1.5(7) . . . . ?
C56 C57 C58 C62 178.3(5) . . . . ?
C57 C58 C59 C60 -0.6(7) . . . . ?
C58 C59 C60 C55 2.1(7) . . . . ?
C58 C59 C60 C63 -176.9(4) . . . . ?
C60 C55 C56 C57 -0.5(6) . . . . ?
C60 C55 C56 C61 178.6(4) . . . . ?
C61 C56 C57 C58 -177.0(4) . . . . ?
C62 C58 C59 C60 179.5(4) . . . . ?
C64 C65 C66 C67 1.1(9) . . . . ?
C65 C64 C69 C68 -0.4(8) . . . . ?
C65 C64 C69 C70 -179.8(5) . . . . ?
C65 C66 C67 C68 -1.3(9) . . . . ?
C66 C67 C68 C69 0.6(9) . . . . ?
C67 C68 C69 C64 0.2(8) . . . . ?
C67 C68 C69 C70 179.6(5) . . . . ?
C69 C64 C65 C66 -0.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
