# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_1_reduce_150601_abs_sq
_database_code_depnum_ccdc_archive 'CCDC 1521818'
_audit_update_record             
;
2016-12-09 deposited with the CCDC.	2019-10-31 downloaded from the CCDC.
;
_audit_creation_date             2016-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 B2 Dy N12'
_chemical_formula_sum            'C23 H25 B2 Dy N12'
_chemical_formula_weight         653.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c23 h25 b2 n12 dy'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   25.1963(7)
_cell_length_b                   10.9647(4)
_cell_length_c                   11.6734(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3225.03(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8702
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.6850
_cell_measurement_theta_min      3.5000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30289
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.988
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean 10.3914
_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  -59.00   42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -57.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -99.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       13.6191 -178.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       13.6191 -178.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -41.00  -16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -57.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -49.00  -24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -57.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -18.00   27.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.7128  -99.0000   30.0000 45
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0186697000
_diffrn_orient_matrix_UB_12      -0.0187378000
_diffrn_orient_matrix_UB_13      -0.0419456000
_diffrn_orient_matrix_UB_21      0.0210494000
_diffrn_orient_matrix_UB_22      -0.0145886000
_diffrn_orient_matrix_UB_23      -0.0379341000
_diffrn_orient_matrix_UB_31      0.0007064000
_diffrn_orient_matrix_UB_32      -0.0601818000
_diffrn_orient_matrix_UB_33      0.0222306000
_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                2748
_reflns_number_total             3349
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.592
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+3.9016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(B8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C6(H6), C13(H13), B22(H22), C1AA(H1AA), B8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C11(H11), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C28(H28), C0AA(H0AA), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.25293(2) 0.2500 0.82381(2) 0.03263(9) Uani 1 2 d S T P . .
N2 N 0.17892(10) 0.1083(2) 0.8296(2) 0.0352(6) Uani 1 1 d . . . . .
N3 N 0.12610(10) 0.1334(3) 0.8207(2) 0.0352(6) Uani 1 1 d . . . . .
C4 C 0.1801(2) 0.2500 1.1935(4) 0.0417(11) Uani 1 2 d S T P . .
H4 H 0.1524 0.2500 1.2460 0.050 Uiso 1 2 calc RS T P . .
C5 C 0.18240(14) -0.0026(3) 0.8759(3) 0.0454(8) Uani 1 1 d . . . . .
H5 H 0.2141 -0.0419 0.8930 0.054 Uiso 1 1 calc R . . . .
C6 C 0.2364(3) 0.2500 0.5998(5) 0.100(4) Uani 1 2 d S T P . .
H6 H 0.2017 0.2500 0.5617 0.120 Uiso 1 2 calc RS T P . .
N7 N 0.04471(15) 0.2500 0.7625(4) 0.0477(11) Uani 1 2 d S T P . .
N8 N 0.33467(10) 0.1346(3) 1.0269(2) 0.0401(6) Uani 1 1 d . . . . .
N9 N 0.31521(10) 0.1113(3) 0.9195(2) 0.0406(7) Uani 1 1 d . . . . .
C11 C 0.36726(14) 0.0444(4) 1.0578(3) 0.0493(9) Uani 1 1 d . . . . .
H11 H 0.3855 0.0395 1.1269 0.059 Uiso 1 1 calc R . . . .
C13 C 0.31783(15) 0.3120(4) 0.6544(3) 0.0588(11) Uani 1 1 d . . . . .
H13 H 0.3493 0.3638 0.6620 0.071 Uiso 1 1 calc R . . . .
C14 C 0.2324(2) 0.2500 1.2144(4) 0.0473(13) Uani 1 2 d S T P . .
H14 H 0.2476 0.2500 1.2870 0.057 Uiso 1 2 calc RS T P . .
N15 N 0.25930(14) 0.2500 1.1176(3) 0.0285(8) Uani 1 2 d S T P . .
N16 N 0.22519(15) 0.2500 1.0276(3) 0.0409(9) Uani 1 2 d S T P . .
N17 N 0.01697(17) 0.2500 0.8636(4) 0.0604(13) Uani 1 2 d S T P . .
C18 C 0.36944(15) -0.0396(4) 0.9715(4) 0.0567(10) Uani 1 1 d . . . . .
H18 H 0.3886 -0.1120 0.9700 0.068 Uiso 1 1 calc R . . . .
C19 C -0.0333(2) 0.2500 0.8322(6) 0.0706(19) Uani 1 2 d S T P . .
H19 H -0.0616 0.2500 0.8834 0.085 Uiso 1 2 calc RS T P . .
C20 C 0.09832(14) 0.0372(4) 0.8598(3) 0.0485(9) Uani 1 1 d . . . . .
H20 H 0.0615 0.0316 0.8626 0.058 Uiso 1 1 calc R . . . .
C21 C 0.17724(19) 0.2500 1.0753(4) 0.0403(11) Uani 1 2 d S T P . .
H21 H 0.1456 0.2500 1.0342 0.048 Uiso 1 2 calc RS T P . .
B22 B 0.3196(2) 0.2500 1.0947(5) 0.0380(12) Uani 1 2 d S T P . .
H22 H 0.3386 0.2500 1.1680 0.046 Uiso 1 2 calc RS T P . .
C23 C 0.0119(2) 0.2500 0.6728(6) 0.0705(19) Uani 1 2 d S T P . .
H23 H 0.0216 0.2500 0.5958 0.085 Uiso 1 2 calc RS T P . .
C28 C 0.13303(16) -0.0510(4) 0.8948(4) 0.0550(10) Uani 1 1 d . . . . .
H28 H 0.1249 -0.1272 0.9250 0.066 Uiso 1 1 calc R . . . .
C0AA C -0.0390(2) 0.2500 0.7161(8) 0.092(3) Uani 1 2 d S T P . .
H0AA H -0.0705 0.2500 0.6748 0.111 Uiso 1 2 calc RS T P . .
C1AA C 0.2677(2) 0.3518(6) 0.6215(4) 0.0846(17) Uani 1 1 d . . . . .
H1AA H 0.2585 0.4360 0.6016 0.102 Uiso 1 1 calc R . . . .
C1 C 0.33685(14) 0.0066(3) 0.8868(4) 0.0471(9) Uani 1 1 d . . . . .
H1 H 0.3309 -0.0306 0.8164 0.056 Uiso 1 1 calc R . . . .
B8 B 0.1056(2) 0.2500 0.7603(5) 0.0389(12) Uani 1 2 d S TU P . .
H8 H 0.1177 0.2500 0.6806 0.047 Uiso 1 2 calc RS T P . .


_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 N2 2.428(3) 8_565 ?
Dy1 N2 2.428(3) . ?
Dy1 C6 2.648(6) . ?
Dy1 N9 2.455(3) . ?
Dy1 N9 2.455(3) 8_565 ?
Dy1 C13 2.655(4) 8_565 ?
Dy1 C13 2.655(4) . ?
Dy1 N16 2.479(4) . ?
Dy1 C1AA 2.639(4) 8_565 ?
Dy1 C1AA 2.639(4) . ?
N2 N3 1.363(3) . ?
N2 C5 1.333(4) . ?
N3 C20 1.347(4) . ?
N3 B8 1.548(4) . ?
C4 H4 0.9300 . ?
C4 C14 1.339(7) . ?
C4 C21 1.381(7) . ?
C5 H5 0.9300 . ?
C5 C28 1.370(5) . ?
C6 H6 0.9800 . ?
C6 C1AA 1.391(7) 8_565 ?
C6 C1AA 1.391(7) . ?
N7 N17 1.372(6) . ?
N7 C23 1.334(7) . ?
N7 B8 1.534(6) . ?
N8 N9 1.370(4) . ?
N8 C11 1.335(4) . ?
N8 B22 1.539(4) . ?
N9 C1 1.327(4) . ?
C11 H11 0.9300 . ?
C11 C18 1.367(6) . ?
C13 C13 1.361(9) 8_565 ?
C13 H13 0.9800 . ?
C13 C1AA 1.390(6) . ?
C14 H14 0.9300 . ?
C14 N15 1.318(7) . ?
N15 N16 1.357(5) . ?
N15 B22 1.543(6) . ?
N16 C21 1.331(6) . ?
N17 C19 1.318(7) . ?
C18 H18 0.9300 . ?
C18 C1 1.381(5) . ?
C19 H19 0.9300 . ?
C19 C0AA 1.363(10) . ?
C20 H20 0.9300 . ?
C20 C28 1.366(5) . ?
C21 H21 0.9300 . ?
B22 N8 1.540(4) 8_565 ?
B22 H22 0.9800 . ?
C23 H23 0.9300 . ?
C23 C0AA 1.379(9) . ?
C28 H28 0.9300 . ?
C0AA H0AA 0.9300 . ?
C1AA H1AA 0.9800 . ?
C1 H1 0.9300 . ?
B8 N3 1.548(4) 8_565 ?
B8 H8 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
N2 Dy1 N2 79.58(12) 8_565 . ?
N2 Dy1 C6 84.64(12) 8_565 . ?
N2 Dy1 C6 84.64(12) . . ?
N2 Dy1 N9 94.68(9) 8_565 8_565 ?
N2 Dy1 N9 151.02(9) 8_565 . ?
N2 Dy1 N9 94.68(9) . . ?
N2 Dy1 N9 151.02(9) . 8_565 ?
N2 Dy1 C13 109.26(11) . 8_565 ?
N2 Dy1 C13 131.13(11) . . ?
N2 Dy1 C13 109.26(11) 8_565 . ?
N2 Dy1 C13 131.13(11) 8_565 8_565 ?
N2 Dy1 N16 75.92(9) 8_565 . ?
N2 Dy1 N16 75.92(9) . . ?
N2 Dy1 C1AA 82.12(12) 8_565 . ?
N2 Dy1 C1AA 82.11(12) . 8_565 ?
N2 Dy1 C1AA 113.85(15) 8_565 8_565 ?
N2 Dy1 C1AA 113.85(15) . . ?
N9 Dy1 C6 123.39(12) 8_565 . ?
N9 Dy1 C6 123.39(11) . . ?
N9 Dy1 N9 76.59(13) . 8_565 ?
N9 Dy1 C13 95.98(11) 8_565 8_565 ?
N9 Dy1 C13 77.68(11) 8_565 . ?
N9 Dy1 C13 77.68(11) . 8_565 ?
N9 Dy1 C13 95.98(11) . . ?
N9 Dy1 N16 75.13(10) 8_565 . ?
N9 Dy1 N16 75.13(10) . . ?
N9 Dy1 C1AA 93.14(16) 8_565 . ?
N9 Dy1 C1AA 93.14(16) . 8_565 ?
N9 Dy1 C1AA 125.40(12) . . ?
N9 Dy1 C1AA 125.40(12) 8_565 8_565 ?
C13 Dy1 C6 50.31(15) . . ?
C13 Dy1 C6 50.31(15) 8_565 . ?
C13 Dy1 C13 29.69(19) 8_565 . ?
N16 Dy1 C6 154.56(17) . . ?
N16 Dy1 C13 152.67(12) . 8_565 ?
N16 Dy1 C13 152.67(12) . . ?
N16 Dy1 C1AA 153.97(13) . . ?
N16 Dy1 C1AA 153.97(13) . 8_565 ?
C1AA Dy1 C6 30.51(15) . . ?
C1AA Dy1 C6 30.51(15) 8_565 . ?
C1AA Dy1 C13 30.43(13) . . ?
C1AA Dy1 C13 49.81(14) . 8_565 ?
C1AA Dy1 C13 30.43(13) 8_565 8_565 ?
C1AA Dy1 C13 49.81(14) 8_565 . ?
C1AA Dy1 C1AA 50.1(3) 8_565 . ?
N3 N2 Dy1 128.2(2) . . ?
C5 N2 Dy1 123.0(2) . . ?
C5 N2 N3 106.3(3) . . ?
N2 N3 B8 121.9(3) . . ?
C20 N3 N2 108.8(3) . . ?
C20 N3 B8 128.9(3) . . ?
C14 C4 H4 128.2 . . ?
C14 C4 C21 103.5(4) . . ?
C21 C4 H4 128.2 . . ?
N2 C5 H5 124.5 . . ?
N2 C5 C28 111.0(3) . . ?
C28 C5 H5 124.5 . . ?
Dy1 C6 H6 126.1 . . ?
C1AA C6 Dy1 74.4(3) 8_565 . ?
C1AA C6 Dy1 74.4(3) . . ?
C1AA C6 H6 126.1 . . ?
C1AA C6 H6 126.1 8_565 . ?
C1AA C6 C1AA 106.8(6) 8_565 . ?
N17 N7 B8 121.6(4) . . ?
C23 N7 N17 111.1(4) . . ?
C23 N7 B8 127.3(5) . . ?
N9 N8 B22 122.4(3) . . ?
C11 N8 N9 109.2(3) . . ?
C11 N8 B22 128.4(3) . . ?
N8 N9 Dy1 122.0(2) . . ?
C1 N9 Dy1 131.9(2) . . ?
C1 N9 N8 106.2(3) . . ?
N8 C11 H11 125.5 . . ?
N8 C11 C18 109.0(3) . . ?
C18 C11 H11 125.5 . . ?
Dy1 C13 H13 125.4 . . ?
C13 C13 Dy1 75.15(9) 8_565 . ?
C13 C13 H13 125.4 8_565 . ?
C13 C13 C1AA 108.3(3) 8_565 . ?
C1AA C13 Dy1 74.1(2) . . ?
C1AA C13 H13 125.4 . . ?
C4 C14 H14 124.8 . . ?
N15 C14 C4 110.4(5) . . ?
N15 C14 H14 124.8 . . ?
C14 N15 N16 109.8(4) . . ?
C14 N15 B22 130.9(4) . . ?
N16 N15 B22 119.3(4) . . ?
N15 N16 Dy1 124.4(3) . . ?
C21 N16 Dy1 131.1(3) . . ?
C21 N16 N15 104.5(4) . . ?
C19 N17 N7 104.5(5) . . ?
C11 C18 H18 127.6 . . ?
C11 C18 C1 104.9(3) . . ?
C1 C18 H18 127.6 . . ?
N17 C19 H19 123.9 . . ?
N17 C19 C0AA 112.1(6) . . ?
C0AA C19 H19 123.9 . . ?
N3 C20 H20 125.6 . . ?
N3 C20 C28 108.9(3) . . ?
C28 C20 H20 125.6 . . ?
C4 C21 H21 124.1 . . ?
N16 C21 C4 111.7(5) . . ?
N16 C21 H21 124.1 . . ?
N8 B22 N8 110.5(4) . 8_565 ?
N8 B22 N15 109.4(3) . . ?
N8 B22 N15 109.4(3) 8_565 . ?
N8 B22 H22 109.2 8_565 . ?
N8 B22 H22 109.2 . . ?
N15 B22 H22 109.2 . . ?
N7 C23 H23 126.6 . . ?
N7 C23 C0AA 106.7(6) . . ?
C0AA C23 H23 126.6 . . ?
C5 C28 H28 127.5 . . ?
C20 C28 C5 105.0(3) . . ?
C20 C28 H28 127.5 . . ?
C19 C0AA C23 105.5(6) . . ?
C19 C0AA H0AA 127.2 . . ?
C23 C0AA H0AA 127.2 . . ?
Dy1 C1AA H1AA 125.3 . . ?
C6 C1AA Dy1 75.1(3) . . ?
C6 C1AA H1AA 125.3 . . ?
C13 C1AA Dy1 75.4(2) . . ?
C13 C1AA C6 108.3(5) . . ?
C13 C1AA H1AA 125.3 . . ?
N9 C1 C18 110.8(3) . . ?
N9 C1 H1 124.6 . . ?
C18 C1 H1 124.6 . . ?
N3 B8 N3 111.3(4) 8_565 . ?
N3 B8 H8 109.1 8_565 . ?
N3 B8 H8 109.1 . . ?
N7 B8 N3 109.0(3) . 8_565 ?
N7 B8 N3 109.0(3) . . ?
N7 B8 H8 109.1 . . ?

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 N2 N3 C20 -162.8(2) . . . . ?
Dy1 N2 N3 B8 23.8(4) . . . . ?
Dy1 N2 C5 C28 164.4(2) . . . . ?
Dy1 C6 C1AA C13 68.8(3) . . . . ?
Dy1 N9 C1 C18 -179.2(3) . . . . ?
Dy1 C13 C1AA C6 -68.5(4) . . . . ?
Dy1 N16 C21 C4 180.000(1) . . . . ?
N2 N3 C20 C28 0.2(4) . . . . ?
N2 N3 B8 N3 -60.8(5) . . . 8_565 ?
N2 N3 B8 N7 178.8(3) . . . . ?
N2 C5 C28 C20 -1.2(5) . . . . ?
N3 N2 C5 C28 1.3(4) . . . . ?
N3 C20 C28 C5 0.5(4) . . . . ?
C4 C14 N15 N16 0.000(1) . . . . ?
C4 C14 N15 B22 180.000(2) . . . . ?
C5 N2 N3 C20 -0.9(4) . . . . ?
C5 N2 N3 B8 -174.3(3) . . . . ?
N7 N17 C19 C0AA 0.000(1) . . . . ?
N7 C23 C0AA C19 0.000(1) . . . . ?
N8 N9 C1 C18 0.9(4) . . . . ?
N8 C11 C18 C1 0.8(4) . . . . ?
N9 N8 C11 C18 -0.3(4) . . . . ?
N9 N8 B22 N8 -58.3(5) . . . 8_565 ?
N9 N8 B22 N15 62.2(4) . . . . ?
C11 N8 N9 Dy1 179.7(2) . . . . ?
C11 N8 N9 C1 -0.4(4) . . . . ?
C11 N8 B22 N8 121.0(4) . . . 8_565 ?
C11 N8 B22 N15 -118.5(4) . . . . ?
C11 C18 C1 N9 -1.1(5) . . . . ?
C13 C13 C1AA Dy1 68.00(13) 8_565 . . . ?
C13 C13 C1AA C6 -0.5(4) 8_565 . . . ?
C14 C4 C21 N16 0.000(1) . . . . ?
C14 N15 N16 Dy1 180.000(1) . . . . ?
C14 N15 N16 C21 0.000(1) . . . . ?
C14 N15 B22 N8 119.4(3) . . . . ?
C14 N15 B22 N8 -119.4(3) . . . 8_565 ?
N15 N16 C21 C4 0.000(1) . . . . ?
N16 N15 B22 N8 -60.6(3) . . . . ?
N16 N15 B22 N8 60.6(3) . . . 8_565 ?
N17 N7 C23 C0AA 0.000(1) . . . . ?
N17 N7 B8 N3 -60.9(3) . . . 8_565 ?
N17 N7 B8 N3 60.9(3) . . . . ?
N17 C19 C0AA C23 0.000(1) . . . . ?
C20 N3 B8 N3 127.2(3) . . . 8_565 ?
C20 N3 B8 N7 6.9(6) . . . . ?
C21 C4 C14 N15 0.000(1) . . . . ?
B22 N8 N9 Dy1 -0.9(4) . . . . ?
B22 N8 N9 C1 179.0(3) . . . . ?
B22 N8 C11 C18 -179.7(4) . . . . ?
B22 N15 N16 Dy1 0.000(1) . . . . ?
B22 N15 N16 C21 180.000(1) . . . . ?
C23 N7 N17 C19 0.000(1) . . . . ?
C23 N7 B8 N3 -119.1(3) . . . . ?
C23 N7 B8 N3 119.1(3) . . . 8_565 ?
C1AA C6 C1AA Dy1 -67.9(4) 8_565 . . . ?
C1AA C6 C1AA C13 0.9(7) 8_565 . . . ?
B8 N3 C20 C28 173.0(4) . . . . ?
B8 N7 N17 C19 180.000(1) . . . . ?
B8 N7 C23 C0AA 180.000(1) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (Version = 230916)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.002 -0.001 394 105 ' '
2 0.000 0.063 0.499 394 105 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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

data_150901_abs
_database_code_depnum_ccdc_archive 'CCDC 1521819'
_audit_update_record             
;
2016-12-09 deposited with the CCDC.	2019-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H109 B3 Dy3 N27 O2'
_chemical_formula_weight         2072.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   14.6588(5)
_cell_length_b                   22.3712(7)
_cell_length_c                   28.6408(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.265(3)
_cell_angle_gamma                90.00
_cell_volume                     9211.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4172
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            110608
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.48
_reflns_number_total             21073
_reflns_number_gt                14635
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0533P)²+62.9425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21073
_refine_ls_number_parameters     1090
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.49389(3) 0.588146(16) 0.098452(11) 0.02697(10) Uani 1 1 d . . .
Dy2 Dy 0.19374(3) 0.623464(16) 0.235756(12) 0.02937(10) Uani 1 1 d . . .
Dy3 Dy 0.59620(3) 0.495116(15) 0.319258(12) 0.02604(9) Uani 1 1 d . . .
N23 N 0.3287(5) 0.6027(3) 0.3002(2) 0.0320(15) Uani 1 1 d . . .
N25 N 0.4668(4) 0.5628(3) 0.3269(2) 0.0293(14) Uani 1 1 d . . .
N24 N 0.3938(5) 0.5663(3) 0.2901(2) 0.0320(14) Uani 1 1 d . . .
C67 C 0.3606(6) 0.6243(3) 0.3460(3) 0.0291(16) Uani 1 1 d . . .
C72 C 0.4471(6) 0.5996(3) 0.3622(3) 0.0307(17) Uani 1 1 d . . .
C69 C 0.3682(7) 0.6761(4) 0.4179(3) 0.038(2) Uani 1 1 d . . .
H69A H 0.3423 0.7022 0.4380 0.045 Uiso 1 1 calc R . .
C68 C 0.3182(6) 0.6635(3) 0.3742(3) 0.0326(17) Uani 1 1 d . . .
H68A H 0.2582 0.6800 0.3630 0.039 Uiso 1 1 calc R . .
C70 C 0.4577(6) 0.6519(4) 0.4348(3) 0.0367(19) Uani 1 1 d . . .
H70A H 0.4899 0.6620 0.4659 0.044 Uiso 1 1 calc R . .
C71 C 0.4986(6) 0.6147(4) 0.4077(3) 0.039(2) Uani 1 1 d . . .
H71A H 0.5594 0.5994 0.4189 0.047 Uiso 1 1 calc R . .
C7 C 0.0783(7) 0.5433(4) 0.1846(3) 0.047(2) Uani 1 1 d . . .
H7A H 0.0159 0.5522 0.1647 0.057 Uiso 1 1 calc R . .
C6 C 0.1622(7) 0.5407(4) 0.1686(3) 0.047(2) Uani 1 1 d . . .
H6A H 0.1689 0.5467 0.1348 0.056 Uiso 1 1 calc R . .
C10 C 0.2310(7) 0.5178(4) 0.2047(4) 0.049(2) Uani 1 1 d . . .
H10A H 0.2937 0.5036 0.2008 0.059 Uiso 1 1 calc R . .
C9 C 0.1886(7) 0.5049(4) 0.2432(4) 0.047(2) Uani 1 1 d . . .
H9A H 0.2175 0.4814 0.2720 0.057 Uiso 1 1 calc R . .
C8 C 0.0950(7) 0.5201(4) 0.2309(3) 0.043(2) Uani 1 1 d . . .
H8A H 0.0464 0.5105 0.2499 0.051 Uiso 1 1 calc R . .
C32 C 0.0271(6) 0.6989(4) 0.1491(3) 0.0362(19) Uani 1 1 d . . .
C43 C 0.2946(6) 0.8048(4) 0.3111(3) 0.0352(19) Uani 1 1 d . . .
H43A H 0.3392 0.8332 0.3259 0.042 Uiso 1 1 calc R . .
C42 C 0.3100(6) 0.7560(4) 0.2833(3) 0.0332(18) Uani 1 1 d . . .
C41 C 0.4006(6) 0.7373(4) 0.2715(3) 0.044(2) Uani 1 1 d . . .
H41A H 0.3914 0.7014 0.2515 0.066 Uiso 1 1 calc R . .
H41B H 0.4452 0.7287 0.3009 0.066 Uiso 1 1 calc R . .
H41C H 0.4248 0.7697 0.2542 0.066 Uiso 1 1 calc R . .
C44 C 0.2013(6) 0.8034(3) 0.3127(3) 0.0318(17) Uani 1 1 d . . .
C37 C 0.0902(6) 0.5932(4) 0.3368(3) 0.038(2) Uani 1 1 d . . .
C33 C -0.0346(7) 0.7457(5) 0.1456(3) 0.051(2) Uani 1 1 d . . .
H33A H -0.0715 0.7613 0.1172 0.061 Uiso 1 1 calc R . .
C31 C 0.0466(7) 0.6628(5) 0.1081(3) 0.054(3) Uani 1 1 d . . .
H31A H 0.0930 0.6321 0.1199 0.081 Uiso 1 1 calc R . .
H31B H 0.0704 0.6890 0.0859 0.081 Uiso 1 1 calc R . .
H31C H -0.0110 0.6436 0.0917 0.081 Uiso 1 1 calc R . .
C39 C -0.0037(7) 0.6709(4) 0.3360(3) 0.049(2) Uani 1 1 d . . .
C45 C 0.1469(7) 0.8448(4) 0.3373(3) 0.048(2) Uani 1 1 d . . .
H45A H 0.0818 0.8318 0.3317 0.073 Uiso 1 1 calc R . .
H45B H 0.1503 0.8854 0.3248 0.073 Uiso 1 1 calc R . .
H45C H 0.1726 0.8446 0.3715 0.073 Uiso 1 1 calc R . .
C34 C -0.0322(7) 0.7655(4) 0.1916(3) 0.044(2) Uani 1 1 d . . .
C38 C 0.0207(8) 0.6170(5) 0.3572(3) 0.054(3) Uani 1 1 d . . .
H38A H -0.0056 0.5991 0.3816 0.065 Uiso 1 1 calc R . .
N7 N 0.0657(5) 0.6883(3) 0.1947(2) 0.0331(15) Uani 1 1 d . . .
N11 N 0.2312(5) 0.7257(3) 0.2682(2) 0.0327(15) Uani 1 1 d . . .
N9 N 0.1085(5) 0.6308(3) 0.3024(2) 0.0340(15) Uani 1 1 d . . .
N12 N 0.1637(4) 0.7562(3) 0.2860(2) 0.0280(14) Uani 1 1 d . . .
N10 N 0.0510(5) 0.6790(3) 0.3032(2) 0.0347(15) Uani 1 1 d . . .
N8 N 0.0284(5) 0.7300(3) 0.2209(2) 0.0353(15) Uani 1 1 d . . .
N28 N 0.5966(5) 0.5816(3) 0.1771(2) 0.0298(14) Uani 1 1 d . . .
N27 N 0.5672(5) 0.5518(3) 0.2121(2) 0.0309(14) Uani 1 1 d . . .
N26 N 0.6355(5) 0.5466(3) 0.2504(2) 0.0342(15) Uani 1 1 d . . .
C78 C 0.6889(6) 0.5952(3) 0.1933(3) 0.0301(17) Uani 1 1 d . . .
C73 C 0.7132(6) 0.5723(4) 0.2400(3) 0.0319(17) Uani 1 1 d . . .
C77 C 0.7543(6) 0.6244(3) 0.1719(3) 0.0327(18) Uani 1 1 d . . .
H77A H 0.7377 0.6416 0.1410 0.039 Uiso 1 1 calc R . .
C74 C 0.8044(6) 0.5777(5) 0.2652(3) 0.048(2) Uani 1 1 d . . .
H74A H 0.8216 0.5637 0.2971 0.058 Uiso 1 1 calc R . .
C75 C 0.8678(6) 0.6036(5) 0.2428(3) 0.049(2) Uani 1 1 d . . .
H75A H 0.9310 0.6059 0.2586 0.059 Uiso 1 1 calc R . .
C30 C 0.6940(8) 0.8005(5) 0.0511(4) 0.056(3) Uani 1 1 d . . .
H30A H 0.6925 0.7786 0.0213 0.084 Uiso 1 1 calc R . .
H30B H 0.7587 0.8075 0.0667 0.084 Uiso 1 1 calc R . .
H30C H 0.6621 0.8389 0.0441 0.084 Uiso 1 1 calc R . .
C28 C 0.6323(6) 0.7787(4) 0.1273(3) 0.0350(18) Uani 1 1 d . . .
H28A H 0.6513 0.8140 0.1450 0.042 Uiso 1 1 calc R . .
C29 C 0.6470(6) 0.7653(4) 0.0826(3) 0.039(2) Uani 1 1 d . . .
C26 C 0.5529(7) 0.7239(4) 0.1881(3) 0.040(2) Uani 1 1 d . . .
H26A H 0.5210 0.6855 0.1887 0.060 Uiso 1 1 calc R . .
H26B H 0.5101 0.7565 0.1918 0.060 Uiso 1 1 calc R . .
H26C H 0.6070 0.7254 0.2143 0.060 Uiso 1 1 calc R . .
C27 C 0.5842(6) 0.7307(4) 0.1418(3) 0.0325(17) Uani 1 1 d . . .
C21 C 0.2711(6) 0.6245(4) 0.0005(3) 0.045(2) Uani 1 1 d . . .
H21A H 0.2806 0.6107 0.0336 0.067 Uiso 1 1 calc R . .
H21B H 0.2441 0.5921 -0.0208 0.067 Uiso 1 1 calc R . .
H21C H 0.2287 0.6588 -0.0037 0.067 Uiso 1 1 calc R . .
C23 C 0.3775(6) 0.6644(4) -0.0535(3) 0.0369(19) Uani 1 1 d . . .
H23A H 0.3323 0.6706 -0.0817 0.044 Uiso 1 1 calc R . .
C22 C 0.3617(6) 0.6425(4) -0.0108(3) 0.0336(18) Uani 1 1 d . . .
C24 C 0.4717(6) 0.6756(3) -0.0474(3) 0.0349(19) Uani 1 1 d . . .
C25 C 0.5284(7) 0.6972(4) -0.0820(3) 0.044(2) Uani 1 1 d . . .
H25A H 0.5937 0.7004 -0.0660 0.066 Uiso 1 1 calc R . .
H25B H 0.5057 0.7365 -0.0942 0.066 Uiso 1 1 calc R . .
H25C H 0.5229 0.6689 -0.1085 0.066 Uiso 1 1 calc R . .
C4 C 0.3492(6) 0.5139(4) 0.0821(3) 0.0384(19) Uani 1 1 d . . .
H4A H 0.2822 0.5258 0.0774 0.046 Uiso 1 1 calc R . .
C2 C 0.4816(7) 0.4740(3) 0.0660(3) 0.039(2) Uani 1 1 d . . .
H2A H 0.5253 0.4545 0.0479 0.046 Uiso 1 1 calc R . .
C3 C 0.3978(7) 0.5008(4) 0.0462(3) 0.039(2) Uani 1 1 d . . .
H3A H 0.3715 0.5033 0.0113 0.047 Uiso 1 1 calc R . .
C1 C 0.4871(7) 0.4709(4) 0.1150(3) 0.043(2) Uani 1 1 d . . .
H1A H 0.5340 0.4475 0.1379 0.052 Uiso 1 1 calc R . .
C62 C 0.3565(6) 0.7502(4) 0.0864(3) 0.0371(19) Uani 1 1 d . . .
H62A H 0.3981 0.7441 0.0652 0.045 Uiso 1 1 calc R . .
C100 C 0.3408(6) 0.7054(3) 0.1182(3) 0.0311(17) Uani 1 1 d . . .
N20 N 0.3355(5) 0.6249(3) 0.1607(2) 0.0318(15) Uani 1 1 d . . .
N19 N 0.3754(5) 0.6484(3) 0.1265(2) 0.0338(15) Uani 1 1 d . . .
N21 N 0.2769(5) 0.6636(3) 0.1752(2) 0.0333(15) Uani 1 1 d . . .
C11 C 0.4511(6) 0.4224(4) 0.2974(3) 0.0383(19) Uani 1 1 d . . .
H11A H 0.3898 0.4283 0.3071 0.046 Uiso 1 1 calc R . .
C12 C 0.5222(6) 0.3854(4) 0.3206(3) 0.039(2) Uani 1 1 d . . .
H12A H 0.5206 0.3612 0.3498 0.046 Uiso 1 1 calc R . .
C15 C 0.4720(6) 0.4403(4) 0.2541(3) 0.0383(19) Uani 1 1 d . . .
H15A H 0.4279 0.4604 0.2277 0.046 Uiso 1 1 calc R . .
C13 C 0.5895(6) 0.3804(4) 0.2917(3) 0.039(2) Uani 1 1 d . . .
H13A H 0.6430 0.3519 0.2966 0.047 Uiso 1 1 calc R . .
C14 C 0.5568(7) 0.4140(4) 0.2500(3) 0.041(2) Uani 1 1 d . . .
H14A H 0.5835 0.4131 0.2205 0.050 Uiso 1 1 calc R . .
C47 C 0.5386(6) 0.4597(4) 0.4310(3) 0.0361(19) Uani 1 1 d . . .
C50 C 0.7514(8) 0.4652(6) 0.5233(3) 0.063(3) Uani 1 1 d . . .
H50A H 0.8092 0.4765 0.5133 0.095 Uiso 1 1 calc R . .
H50B H 0.7586 0.4253 0.5379 0.095 Uiso 1 1 calc R . .
H50C H 0.7376 0.4942 0.5466 0.095 Uiso 1 1 calc R . .
C46 C 0.4378(7) 0.4520(5) 0.4113(3) 0.051(2) Uani 1 1 d . . .
H46A H 0.4253 0.4609 0.3771 0.077 Uiso 1 1 calc R . .
H46B H 0.4019 0.4793 0.4274 0.077 Uiso 1 1 calc R . .
H46C H 0.4195 0.4107 0.4162 0.077 Uiso 1 1 calc R . .
C48 C 0.5817(7) 0.4511(4) 0.4778(3) 0.047(2) Uani 1 1 d . . .
H48A H 0.5532 0.4384 0.5031 0.056 Uiso 1 1 calc R . .
C49 C 0.6724(7) 0.4642(4) 0.4805(3) 0.045(2) Uani 1 1 d . . .
N1 N 0.6420(5) 0.5753(3) 0.0692(2) 0.0331(15) Uani 1 1 d . . .
N2 N 0.6671(5) 0.6177(3) 0.0394(2) 0.0342(15) Uani 1 1 d . . .
N6 N 0.6068(5) 0.7115(3) 0.0704(2) 0.0324(15) Uani 1 1 d . . .
N4 N 0.5104(5) 0.6612(3) -0.0016(2) 0.0322(15) Uani 1 1 d . . .
N5 N 0.5688(5) 0.6895(3) 0.1074(2) 0.0318(15) Uani 1 1 d . . .
N3 N 0.4427(5) 0.6389(3) 0.0211(2) 0.0346(15) Uani 1 1 d . . .
N18 N 0.7431(4) 0.5742(3) 0.4037(2) 0.0287(14) Uani 1 1 d . . .
N14 N 0.6853(5) 0.4805(3) 0.4366(2) 0.0334(15) Uani 1 1 d . . .
N13 N 0.6013(5) 0.4773(3) 0.4055(2) 0.0331(15) Uani 1 1 d . . .
N15 N 0.7634(5) 0.4650(3) 0.3417(2) 0.0333(15) Uani 1 1 d . . .
N16 N 0.8118(5) 0.4756(3) 0.3869(2) 0.0291(14) Uani 1 1 d . . .
N17 N 0.6832(5) 0.5830(3) 0.3604(2) 0.0314(14) Uani 1 1 d . . .
C58 C 0.7286(6) 0.6713(4) 0.3932(3) 0.040(2) Uani 1 1 d . . .
H58A H 0.7349 0.7133 0.3978 0.048 Uiso 1 1 calc R . .
C59 C 0.7690(6) 0.6279(4) 0.4232(3) 0.0351(18) Uani 1 1 d . . .
C57 C 0.6761(6) 0.6419(4) 0.3545(3) 0.0337(18) Uani 1 1 d . . .
C54 C 0.9009(6) 0.4561(4) 0.3909(3) 0.0374(19) Uani 1 1 d . . .
C52 C 0.8245(6) 0.4392(4) 0.3179(3) 0.0366(19) Uani 1 1 d . . .
C53 C 0.9106(6) 0.4328(4) 0.3484(3) 0.040(2) Uani 1 1 d . . .
H53A H 0.9652 0.4155 0.3409 0.048 Uiso 1 1 calc R . .
C51 C 0.8003(7) 0.4223(5) 0.2665(3) 0.048(2) Uani 1 1 d . . .
H51A H 0.7349 0.4318 0.2540 0.072 Uiso 1 1 calc R . .
H51B H 0.8105 0.3793 0.2632 0.072 Uiso 1 1 calc R . .
H51C H 0.8398 0.4446 0.2487 0.072 Uiso 1 1 calc R . .
C16 C 0.7172(7) 0.4845(4) 0.1120(3) 0.049(2) Uani 1 1 d . . .
H16A H 0.6588 0.4823 0.1237 0.074 Uiso 1 1 calc R . .
H16B H 0.7692 0.4893 0.1390 0.074 Uiso 1 1 calc R . .
H16C H 0.7255 0.4477 0.0948 0.074 Uiso 1 1 calc R . .
C17 C 0.7142(6) 0.5368(4) 0.0793(3) 0.0365(19) Uani 1 1 d . . .
C19 C 0.7526(7) 0.6052(4) 0.0309(3) 0.045(2) Uani 1 1 d . . .
B2 B 0.0618(7) 0.7367(4) 0.2756(3) 0.034(2) Uani 1 1 d . . .
H2 H 0.0240 0.7687 0.2871 0.040 Uiso 1 1 calc R . .
B1 B 0.6091(7) 0.6745(4) 0.0252(3) 0.033(2) Uani 1 1 d . . .
H1 H 0.6411 0.6989 0.0039 0.040 Uiso 1 1 calc R . .
B3 B 0.7700(7) 0.5114(4) 0.4235(3) 0.032(2) Uani 1 1 d . . .
H3 H 0.8187 0.5157 0.4531 0.039 Uiso 1 1 calc R . .
C5 C 0.4043(7) 0.4962(4) 0.1248(3) 0.042(2) Uani 1 1 d . . .
H5A H 0.3829 0.4928 0.1558 0.051 Uiso 1 1 calc R . .
C66 C 0.2776(6) 0.7142(3) 0.1494(3) 0.0324(17) Uani 1 1 d . . .
C65 C 0.2300(6) 0.7690(4) 0.1485(3) 0.039(2) Uani 1 1 d . . .
H65A H 0.1878 0.7761 0.1691 0.046 Uiso 1 1 calc R . .
C63 C 0.3103(6) 0.8025(4) 0.0871(3) 0.039(2) Uani 1 1 d . . .
H63A H 0.3216 0.8340 0.0666 0.047 Uiso 1 1 calc R . .
C64 C 0.2465(6) 0.8118(4) 0.1168(3) 0.039(2) Uani 1 1 d . . .
H64A H 0.2137 0.8487 0.1151 0.047 Uiso 1 1 calc R . .
C56 C 0.6202(7) 0.6706(4) 0.3108(3) 0.056(3) Uani 1 1 d . . .
H56A H 0.5894 0.6396 0.2892 0.084 Uiso 1 1 calc R . .
H56B H 0.6614 0.6941 0.2948 0.084 Uiso 1 1 calc R . .
H56C H 0.5731 0.6969 0.3199 0.084 Uiso 1 1 calc R . .
C55 C 0.9715(7) 0.4601(5) 0.4365(3) 0.056(3) Uani 1 1 d . . .
H55A H 0.9432 0.4789 0.4611 0.084 Uiso 1 1 calc R . .
H55B H 1.0245 0.4842 0.4313 0.084 Uiso 1 1 calc R . .
H55C H 0.9930 0.4198 0.4468 0.084 Uiso 1 1 calc R . .
C60 C 0.8359(8) 0.6338(4) 0.4703(3) 0.055(3) Uani 1 1 d . . .
H60A H 0.8525 0.5939 0.4835 0.083 Uiso 1 1 calc R . .
H60B H 0.8063 0.6566 0.4925 0.083 Uiso 1 1 calc R . .
H60C H 0.8921 0.6546 0.4656 0.083 Uiso 1 1 calc R . .
C18 C 0.7823(7) 0.5548(5) 0.0558(3) 0.052(3) Uani 1 1 d . . .
H18A H 0.8404 0.5354 0.0567 0.063 Uiso 1 1 calc R . .
C20 C 0.7993(9) 0.6434(6) -0.0009(5) 0.082(4) Uani 1 1 d . . .
H20B H 0.7583 0.6768 -0.0133 0.123 Uiso 1 1 calc R . .
H20C H 0.8119 0.6192 -0.0274 0.123 Uiso 1 1 calc R . .
H20D H 0.8579 0.6590 0.0175 0.123 Uiso 1 1 calc R . .
C36 C 0.1413(7) 0.5366(4) 0.3492(3) 0.052(2) Uani 1 1 d . . .
H36A H 0.1867 0.5312 0.3286 0.077 Uiso 1 1 calc R . .
H36B H 0.0973 0.5032 0.3447 0.077 Uiso 1 1 calc R . .
H36C H 0.1737 0.5380 0.3825 0.077 Uiso 1 1 calc R . .
C35 C -0.0882(9) 0.8144(5) 0.2084(4) 0.074(4) Uani 1 1 d . . .
H35A H -0.0712 0.8177 0.2431 0.111 Uiso 1 1 calc R . .
H35B H -0.1546 0.8050 0.1991 0.111 Uiso 1 1 calc R . .
H35C H -0.0754 0.8524 0.1939 0.111 Uiso 1 1 calc R . .
C40 C -0.0745(10) 0.7144(6) 0.3436(5) 0.095(5) Uani 1 1 d . . .
H40A H -0.0733 0.7489 0.3226 0.143 Uiso 1 1 calc R . .
H40B H -0.0613 0.7277 0.3769 0.143 Uiso 1 1 calc R . .
H40C H -0.1361 0.6957 0.3364 0.143 Uiso 1 1 calc R . .
C76 C 0.8423(6) 0.6269(4) 0.1971(3) 0.042(2) Uani 1 1 d . . .
H76A H 0.8887 0.6453 0.1830 0.050 Uiso 1 1 calc R . .
C80 C 0.2565(12) 0.3476(8) 0.2041(6) 0.106(5) Uani 1 1 d . . .
H80A H 0.2798 0.3781 0.2286 0.127 Uiso 1 1 calc R . .
H80B H 0.2521 0.3089 0.2203 0.127 Uiso 1 1 calc R . .
C81 C 0.1606(13) 0.3659(7) 0.1754(6) 0.105(5) Uani 1 1 d . . .
H81A H 0.1113 0.3379 0.1807 0.126 Uiso 1 1 calc R . .
H81B H 0.1437 0.4070 0.1833 0.126 Uiso 1 1 calc R . .
O2 O 0.0823(13) 0.7754(9) 0.4416(6) 0.186(7) Uani 1 1 d . . .
C85 C 0.1010(18) 0.6759(12) 0.4845(8) 0.175(7) Uani 1 1 d U . .
H85A H 0.0513 0.6510 0.4658 0.211 Uiso 1 1 calc R . .
H85B H 0.1491 0.6504 0.5040 0.211 Uiso 1 1 calc R . .
C79 C 0.3189(14) 0.3425(8) 0.1703(7) 0.122(6) Uani 1 1 d . . .
H79A H 0.3664 0.3112 0.1803 0.146 Uiso 1 1 calc R . .
H79B H 0.3506 0.3810 0.1671 0.146 Uiso 1 1 calc R . .
O1 O 0.2554(13) 0.3260(6) 0.1251(5) 0.148(5) Uani 1 1 d . . .
C82 C 0.1769(15) 0.3620(9) 0.1258(6) 0.124(7) Uani 1 1 d . . .
H82A H 0.1217 0.3445 0.1048 0.149 Uiso 1 1 calc R . .
H82B H 0.1873 0.4025 0.1139 0.149 Uiso 1 1 calc R . .
C84 C 0.0647(16) 0.7227(10) 0.5129(7) 0.163(6) Uani 1 1 d U . .
H84A H 0.0173 0.7056 0.5294 0.196 Uiso 1 1 calc R . .
H84B H 0.1158 0.7395 0.5371 0.196 Uiso 1 1 calc R . .
C83 C 0.0238(17) 0.7690(11) 0.4797(7) 0.164(7) Uani 1 1 d U . .
H83A H 0.0222 0.8074 0.4967 0.197 Uiso 1 1 calc R . .
H83B H -0.0407 0.7579 0.4648 0.197 Uiso 1 1 calc R . .
C86 C 0.1438(19) 0.7236(12) 0.4523(9) 0.180(7) Uani 1 1 d U . .
H86A H 0.2058 0.7369 0.4695 0.216 Uiso 1 1 calc R . .
H86B H 0.1518 0.7044 0.4223 0.216 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N19 2.454(7) . ?
Dy1 N28 2.457(6) . ?
Dy1 N3 2.473(6) . ?
Dy1 N1 2.493(7) . ?
Dy1 N5 2.510(7) . ?
Dy1 C5 2.629(8) . ?
Dy1 C4 2.663(8) . ?
Dy1 C1 2.671(8) . ?
Dy1 C3 2.688(8) . ?
Dy1 C2 2.710(8) . ?
Dy2 N23 2.472(7) . ?
Dy2 N21 2.476(6) . ?
Dy2 N7 2.479(7) . ?
Dy2 N9 2.482(7) . ?
Dy2 N11 2.488(7) . ?
Dy2 C10 2.621(9) . ?
Dy2 C6 2.645(8) . ?
Dy2 C9 2.663(9) . ?
Dy2 C7 2.693(9) . ?
Dy2 C8 2.718(9) . ?
Dy3 N26 2.449(6) . ?
Dy3 N25 2.469(6) . ?
Dy3 N13 2.489(6) . ?
Dy3 N15 2.501(7) . ?
Dy3 N17 2.509(7) . ?
Dy3 C15 2.641(8) . ?
Dy3 C11 2.654(8) . ?
Dy3 C14 2.666(8) . ?
Dy3 C13 2.681(8) . ?
Dy3 C12 2.688(8) . ?
N23 N24 1.328(9) . ?
N23 C67 1.389(9) . ?
N25 N24 1.349(9) . ?
N25 C72 1.377(10) . ?
C67 C72 1.378(11) . ?
C67 C68 1.415(10) . ?
C72 C71 1.416(11) . ?
C69 C68 1.351(11) . ?
C69 C70 1.413(12) . ?
C70 C71 1.354(12) . ?
C7 C6 1.396(13) . ?
C7 C8 1.400(13) . ?
C6 C10 1.393(14) . ?
C10 C9 1.400(13) . ?
C9 C8 1.389(13) . ?
C32 N7 1.339(10) . ?
C32 C33 1.373(13) . ?
C32 C31 1.499(12) . ?
C43 C44 1.377(12) . ?
C43 C42 1.395(11) . ?
C42 N11 1.336(10) . ?
C42 C41 1.493(12) . ?
C44 N12 1.356(10) . ?
C44 C45 1.488(11) . ?
C37 N9 1.362(10) . ?
C37 C38 1.377(13) . ?
C37 C36 1.478(13) . ?
C33 C34 1.385(13) . ?
C39 N10 1.362(10) . ?
C39 C38 1.366(14) . ?
C39 C40 1.469(15) . ?
C34 N8 1.355(11) . ?
C34 C35 1.501(14) . ?
N7 N8 1.374(9) . ?
N11 N12 1.380(9) . ?
N9 N10 1.372(10) . ?
N12 B2 1.528(11) . ?
N10 B2 1.537(12) . ?
N8 B2 1.556(11) . ?
N28 N27 1.345(8) . ?
N28 C78 1.375(10) . ?
N27 N26 1.336(9) . ?
N26 C73 1.360(10) . ?
C78 C77 1.397(10) . ?
C78 C73 1.412(10) . ?
C73 C74 1.396(11) . ?
C77 C76 1.352(12) . ?
C74 C75 1.360(12) . ?
C75 C76 1.389(12) . ?
C30 C29 1.467(12) . ?
C28 C29 1.372(11) . ?
C28 C27 1.391(11) . ?
C29 N6 1.356(11) . ?
C26 C27 1.494(10) . ?
C27 N5 1.337(10) . ?
C21 C22 1.483(12) . ?
C23 C24 1.381(12) . ?
C23 C22 1.378(11) . ?
C22 N3 1.352(10) . ?
C24 N4 1.362(10) . ?
C24 C25 1.491(11) . ?
C4 C5 1.385(12) . ?
C4 C3 1.394(12) . ?
C2 C3 1.384(13) . ?
C2 C1 1.391(12) . ?
C1 C5 1.417(13) . ?
C62 C63 1.354(12) . ?
C62 C100 1.404(11) . ?
C100 N19 1.377(10) . ?
C100 C66 1.419(11) . ?
N20 N21 1.341(9) . ?
N20 N19 1.342(8) . ?
N21 C66 1.352(10) . ?
C11 C15 1.394(12) . ?
C11 C12 1.394(12) . ?
C12 C13 1.410(13) . ?
C15 C14 1.399(12) . ?
C13 C14 1.412(12) . ?
C47 N13 1.339(10) . ?
C47 C48 1.379(12) . ?
C47 C46 1.486(13) . ?
C50 C49 1.514(13) . ?
C48 C49 1.350(13) . ?
C49 N14 1.355(10) . ?
N1 C17 1.351(10) . ?
N1 N2 1.371(9) . ?
N2 C19 1.351(11) . ?
N2 B1 1.540(11) . ?
N6 N5 1.382(8) . ?
N6 B1 1.540(11) . ?
N4 N3 1.382(9) . ?
N4 B1 1.529(12) . ?
N18 C59 1.347(10) . ?
N18 N17 1.388(9) . ?
N18 B3 1.537(11) . ?
N14 N13 1.375(9) . ?
N14 B3 1.530(12) . ?
N15 C52 1.358(10) . ?
N15 N16 1.369(8) . ?
N16 C54 1.361(10) . ?
N16 B3 1.538(11) . ?
N17 C57 1.329(10) . ?
C58 C59 1.353(12) . ?
C58 C57 1.386(12) . ?
C59 C60 1.512(12) . ?
C57 C56 1.500(12) . ?
C54 C53 1.357(11) . ?
C54 C55 1.503(12) . ?
C52 C53 1.395(12) . ?
C52 C51 1.493(11) . ?
C16 C17 1.493(12) . ?
C17 C18 1.370(13) . ?
C19 C18 1.360(13) . ?
C19 C20 1.506(14) . ?
C66 C65 1.408(11) . ?
C65 C64 1.372(12) . ?
C63 C64 1.398(12) . ?
C80 C79 1.46(2) . ?
C80 C81 1.54(2) . ?
C81 C82 1.49(2) . ?
O2 C86 1.46(3) . ?
O2 C83 1.52(3) . ?
C85 C84 1.49(2) . ?
C85 C86 1.62(3) . ?
C79 O1 1.49(2) . ?
O1 C82 1.41(2) . ?
C84 C83 1.45(3) . ?

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
N19 Dy1 N28 94.5(2) . . ?
N19 Dy1 N3 86.0(2) . . ?
N28 Dy1 N3 150.8(2) . . ?
N19 Dy1 N1 153.1(2) . . ?
N28 Dy1 N1 83.3(2) . . ?
N3 Dy1 N1 83.3(2) . . ?
N19 Dy1 N5 78.1(2) . . ?
N28 Dy1 N5 77.4(2) . . ?
N3 Dy1 N5 74.2(2) . . ?
N1 Dy1 N5 75.3(2) . . ?
N19 Dy1 C5 84.9(3) . . ?
N28 Dy1 C5 86.6(2) . . ?
N3 Dy1 C5 122.4(3) . . ?
N1 Dy1 C5 121.6(3) . . ?
N5 Dy1 C5 155.5(2) . . ?
N19 Dy1 C4 79.0(2) . . ?
N28 Dy1 C4 116.6(2) . . ?
N3 Dy1 C4 92.1(2) . . ?
N1 Dy1 C4 125.9(2) . . ?
N5 Dy1 C4 154.0(3) . . ?
C5 Dy1 C4 30.3(3) . . ?
N19 Dy1 C1 115.3(3) . . ?
N28 Dy1 C1 79.4(2) . . ?
N3 Dy1 C1 126.5(2) . . ?
N1 Dy1 C1 90.7(3) . . ?
N5 Dy1 C1 154.1(3) . . ?
C5 Dy1 C1 31.0(3) . . ?
C4 Dy1 C1 50.4(3) . . ?
N19 Dy1 C3 104.7(3) . . ?
N28 Dy1 C3 128.9(2) . . ?
N3 Dy1 C3 78.5(2) . . ?
N1 Dy1 C3 97.2(2) . . ?
N5 Dy1 C3 152.3(2) . . ?
C5 Dy1 C3 49.8(3) . . ?
C4 Dy1 C3 30.2(3) . . ?
C1 Dy1 C3 49.5(3) . . ?
N19 Dy1 C2 128.7(3) . . ?
N28 Dy1 C2 104.2(2) . . ?
N3 Dy1 C2 97.9(2) . . ?
N1 Dy1 C2 77.3(2) . . ?
N5 Dy1 C2 152.1(2) . . ?
C5 Dy1 C2 50.1(3) . . ?
C4 Dy1 C2 49.8(3) . . ?
C1 Dy1 C2 29.9(2) . . ?
C3 Dy1 C2 29.7(3) . . ?
N23 Dy2 N21 99.2(2) . . ?
N23 Dy2 N7 152.3(2) . . ?
N21 Dy2 N7 83.5(2) . . ?
N23 Dy2 N9 83.5(2) . . ?
N21 Dy2 N9 154.9(2) . . ?
N7 Dy2 N9 83.0(2) . . ?
N23 Dy2 N11 78.9(2) . . ?
N21 Dy2 N11 79.9(2) . . ?
N7 Dy2 N11 74.4(2) . . ?
N9 Dy2 N11 76.1(2) . . ?
N23 Dy2 C10 84.0(3) . . ?
N21 Dy2 C10 85.7(3) . . ?
N7 Dy2 C10 123.7(3) . . ?
N9 Dy2 C10 119.4(3) . . ?
N11 Dy2 C10 155.5(3) . . ?
N23 Dy2 C6 114.4(3) . . ?
N21 Dy2 C6 77.5(2) . . ?
N7 Dy2 C6 93.2(3) . . ?
N9 Dy2 C6 124.3(3) . . ?
N11 Dy2 C6 155.3(3) . . ?
C10 Dy2 C6 30.7(3) . . ?
N23 Dy2 C9 77.5(3) . . ?
N21 Dy2 C9 116.3(3) . . ?
N7 Dy2 C9 126.1(3) . . ?
N9 Dy2 C9 88.7(3) . . ?
N11 Dy2 C9 153.2(3) . . ?
C10 Dy2 C9 30.7(3) . . ?
C6 Dy2 C9 50.1(3) . . ?
N23 Dy2 C7 127.4(3) . . ?
N21 Dy2 C7 101.8(2) . . ?
N7 Dy2 C7 78.1(3) . . ?
N9 Dy2 C7 96.0(3) . . ?
N11 Dy2 C7 152.1(3) . . ?
C10 Dy2 C7 50.6(3) . . ?
C6 Dy2 C7 30.3(3) . . ?
C9 Dy2 C7 49.9(3) . . ?
N23 Dy2 C8 102.6(2) . . ?
N21 Dy2 C8 127.1(2) . . ?
N7 Dy2 C8 97.3(3) . . ?
N9 Dy2 C8 75.7(2) . . ?
N11 Dy2 C8 151.4(2) . . ?
C10 Dy2 C8 50.1(3) . . ?
C6 Dy2 C8 49.6(3) . . ?
C9 Dy2 C8 29.9(3) . . ?
C7 Dy2 C8 30.0(3) . . ?
N26 Dy3 N25 95.0(2) . . ?
N26 Dy3 N13 155.4(2) . . ?
N25 Dy3 N13 83.4(2) . . ?
N26 Dy3 N15 87.8(2) . . ?
N25 Dy3 N15 150.8(2) . . ?
N13 Dy3 N15 82.2(2) . . ?
N26 Dy3 N17 80.3(2) . . ?
N25 Dy3 N17 78.9(2) . . ?
N13 Dy3 N17 75.3(2) . . ?
N15 Dy3 N17 73.0(2) . . ?
N26 Dy3 C15 83.5(2) . . ?
N25 Dy3 C15 85.0(2) . . ?
N13 Dy3 C15 120.6(2) . . ?
N15 Dy3 C15 124.2(2) . . ?
N17 Dy3 C15 155.9(2) . . ?
N26 Dy3 C11 113.7(2) . . ?
N25 Dy3 C11 78.6(2) . . ?
N13 Dy3 C11 90.2(2) . . ?
N15 Dy3 C11 126.5(2) . . ?
N17 Dy3 C11 154.4(2) . . ?
C15 Dy3 C11 30.5(3) . . ?
N26 Dy3 C14 76.8(2) . . ?
N25 Dy3 C14 115.1(3) . . ?
N13 Dy3 C14 126.1(2) . . ?
N15 Dy3 C14 93.9(3) . . ?
N17 Dy3 C14 154.0(2) . . ?
C15 Dy3 C14 30.6(3) . . ?
C11 Dy3 C14 50.2(3) . . ?
N26 Dy3 C13 102.4(2) . . ?
N25 Dy3 C13 128.9(2) . . ?
N13 Dy3 C13 97.6(2) . . ?
N15 Dy3 C13 78.2(2) . . ?
N17 Dy3 C13 151.0(2) . . ?
C15 Dy3 C13 50.7(3) . . ?
C11 Dy3 C13 50.4(3) . . ?
C14 Dy3 C13 30.6(3) . . ?
N26 Dy3 C12 126.9(2) . . ?
N25 Dy3 C12 103.9(3) . . ?
N13 Dy3 C12 76.9(2) . . ?
N15 Dy3 C12 97.4(2) . . ?
N17 Dy3 C12 151.5(2) . . ?
C15 Dy3 C12 50.3(3) . . ?
C11 Dy3 C12 30.2(3) . . ?
C14 Dy3 C12 50.2(3) . . ?
C13 Dy3 C12 30.5(3) . . ?
N24 N23 C67 107.1(6) . . ?
N24 N23 Dy2 117.2(4) . . ?
C67 N23 Dy2 135.4(5) . . ?
N24 N25 C72 106.8(6) . . ?
N24 N25 Dy3 118.3(4) . . ?
C72 N25 Dy3 135.0(5) . . ?
N23 N24 N25 111.2(6) . . ?
C72 C67 N23 107.2(7) . . ?
C72 C67 C68 122.3(7) . . ?
N23 C67 C68 130.5(7) . . ?
N25 C72 C67 107.8(7) . . ?
N25 C72 C71 131.9(8) . . ?
C67 C72 C71 120.3(7) . . ?
C68 C69 C70 122.4(8) . . ?
C69 C68 C67 116.0(8) . . ?
C71 C70 C69 121.7(7) . . ?
C70 C71 C72 117.3(8) . . ?
C6 C7 C8 107.1(9) . . ?
C6 C7 Dy2 73.0(5) . . ?
C8 C7 Dy2 76.0(5) . . ?
C10 C6 C7 109.1(9) . . ?
C10 C6 Dy2 73.7(5) . . ?
C7 C6 Dy2 76.7(5) . . ?
C6 C10 C9 107.0(9) . . ?
C6 C10 Dy2 75.6(5) . . ?
C9 C10 Dy2 76.3(5) . . ?
C8 C9 C10 108.6(9) . . ?
C8 C9 Dy2 77.2(5) . . ?
C10 C9 Dy2 73.0(5) . . ?
C9 C8 C7 108.2(9) . . ?
C9 C8 Dy2 72.9(5) . . ?
C7 C8 Dy2 74.0(5) . . ?
N7 C32 C33 110.8(8) . . ?
N7 C32 C31 124.0(8) . . ?
C33 C32 C31 125.2(8) . . ?
C44 C43 C42 105.9(7) . . ?
N11 C42 C43 110.8(7) . . ?
N11 C42 C41 122.4(7) . . ?
C43 C42 C41 126.8(8) . . ?
N12 C44 C43 107.3(7) . . ?
N12 C44 C45 123.7(8) . . ?
C43 C44 C45 129.0(8) . . ?
N9 C37 C38 109.6(8) . . ?
N9 C37 C36 122.7(8) . . ?
C38 C37 C36 127.7(8) . . ?
C32 C33 C34 106.3(8) . . ?
N10 C39 C38 106.5(8) . . ?
N10 C39 C40 122.8(9) . . ?
C38 C39 C40 130.6(9) . . ?
N8 C34 C33 106.9(8) . . ?
N8 C34 C35 124.3(8) . . ?
C33 C34 C35 128.7(9) . . ?
C39 C38 C37 107.8(8) . . ?
C32 N7 N8 105.9(7) . . ?
C32 N7 Dy2 134.7(6) . . ?
N8 N7 Dy2 118.9(5) . . ?
C42 N11 N12 105.4(6) . . ?
C42 N11 Dy2 134.5(5) . . ?
N12 N11 Dy2 118.1(5) . . ?
C37 N9 N10 105.3(7) . . ?
C37 N9 Dy2 135.7(6) . . ?
N10 N9 Dy2 117.9(4) . . ?
C44 N12 N11 110.6(6) . . ?
C44 N12 B2 127.3(6) . . ?
N11 N12 B2 122.1(6) . . ?
C39 N10 N9 110.8(7) . . ?
C39 N10 B2 126.9(7) . . ?
N9 N10 B2 121.7(6) . . ?
C34 N8 N7 110.1(7) . . ?
C34 N8 B2 127.3(7) . . ?
N7 N8 B2 122.3(7) . . ?
N27 N28 C78 107.2(6) . . ?
N27 N28 Dy1 119.0(5) . . ?
C78 N28 Dy1 133.0(5) . . ?
N26 N27 N28 110.9(6) . . ?
N27 N26 C73 108.1(6) . . ?
N27 N26 Dy3 116.4(5) . . ?
C73 N26 Dy3 135.5(5) . . ?
N28 C78 C77 132.0(7) . . ?
N28 C78 C73 106.8(6) . . ?
C77 C78 C73 121.2(7) . . ?
N26 C73 C74 133.0(7) . . ?
N26 C73 C78 107.1(7) . . ?
C74 C73 C78 119.9(7) . . ?
C76 C77 C78 116.7(7) . . ?
C75 C74 C73 117.8(8) . . ?
C74 C75 C76 121.5(8) . . ?
C29 C28 C27 107.0(7) . . ?
N6 C29 C28 107.2(7) . . ?
N6 C29 C30 123.3(8) . . ?
C28 C29 C30 129.5(8) . . ?
N5 C27 C28 109.5(7) . . ?
N5 C27 C26 123.2(7) . . ?
C28 C27 C26 127.2(7) . . ?
C24 C23 C22 106.9(7) . . ?
N3 C22 C23 110.0(7) . . ?
N3 C22 C21 122.8(7) . . ?
C23 C22 C21 127.2(8) . . ?
N4 C24 C23 107.2(7) . . ?
N4 C24 C25 122.3(8) . . ?
C23 C24 C25 130.4(8) . . ?
C5 C4 C3 107.3(8) . . ?
C5 C4 Dy1 73.5(5) . . ?
C3 C4 Dy1 75.9(5) . . ?
C3 C2 C1 108.0(8) . . ?
C3 C2 Dy1 74.2(5) . . ?
C1 C2 Dy1 73.5(4) . . ?
C2 C3 C4 109.1(8) . . ?
C2 C3 Dy1 76.0(5) . . ?
C4 C3 Dy1 73.9(5) . . ?
C2 C1 C5 107.3(8) . . ?
C2 C1 Dy1 76.6(5) . . ?
C5 C1 Dy1 72.9(5) . . ?
C63 C62 C100 117.4(8) . . ?
N19 C100 C62 132.1(7) . . ?
N19 C100 C66 106.5(7) . . ?
C62 C100 C66 121.4(7) . . ?
N21 N20 N19 111.7(6) . . ?
N20 N19 C100 106.8(6) . . ?
N20 N19 Dy1 117.4(5) . . ?
C100 N19 Dy1 135.5(5) . . ?
N20 N21 C66 107.4(6) . . ?
N20 N21 Dy2 114.5(5) . . ?
C66 N21 Dy2 138.0(5) . . ?
C15 C11 C12 108.7(8) . . ?
C15 C11 Dy3 74.2(5) . . ?
C12 C11 Dy3 76.2(5) . . ?
C11 C12 C13 108.1(7) . . ?
C11 C12 Dy3 73.5(5) . . ?
C13 C12 Dy3 74.5(5) . . ?
C11 C15 C14 107.9(8) . . ?
C11 C15 Dy3 75.3(5) . . ?
C14 C15 Dy3 75.7(5) . . ?
C12 C13 C14 107.1(8) . . ?
C12 C13 Dy3 75.0(5) . . ?
C14 C13 Dy3 74.1(5) . . ?
C15 C14 C13 108.3(8) . . ?
C15 C14 Dy3 73.7(5) . . ?
C13 C14 Dy3 75.3(5) . . ?
N13 C47 C48 109.8(8) . . ?
N13 C47 C46 124.3(8) . . ?
C48 C47 C46 125.9(8) . . ?
C49 C48 C47 106.5(7) . . ?
C48 C49 N14 108.7(8) . . ?
C48 C49 C50 129.6(8) . . ?
N14 C49 C50 121.6(9) . . ?
C17 N1 N2 106.3(6) . . ?
C17 N1 Dy1 134.2(5) . . ?
N2 N1 Dy1 119.1(5) . . ?
C19 N2 N1 109.9(7) . . ?
C19 N2 B1 127.4(7) . . ?
N1 N2 B1 122.2(6) . . ?
C29 N6 N5 109.7(6) . . ?
C29 N6 B1 127.9(7) . . ?
N5 N6 B1 122.0(6) . . ?
C24 N4 N3 109.6(7) . . ?
C24 N4 B1 127.9(7) . . ?
N3 N4 B1 122.0(6) . . ?
C27 N5 N6 106.5(6) . . ?
C27 N5 Dy1 134.9(5) . . ?
N6 N5 Dy1 118.5(4) . . ?
C22 N3 N4 106.1(6) . . ?
C22 N3 Dy1 134.9(5) . . ?
N4 N3 Dy1 117.9(5) . . ?
C59 N18 N17 108.7(6) . . ?
C59 N18 B3 129.2(7) . . ?
N17 N18 B3 122.1(6) . . ?
C49 N14 N13 108.5(7) . . ?
C49 N14 B3 128.0(7) . . ?
N13 N14 B3 122.1(6) . . ?
C47 N13 N14 106.6(6) . . ?
C47 N13 Dy3 134.2(6) . . ?
N14 N13 Dy3 119.0(4) . . ?
C52 N15 N16 106.1(6) . . ?
C52 N15 Dy3 134.0(5) . . ?
N16 N15 Dy3 119.8(5) . . ?
C54 N16 N15 109.6(6) . . ?
C54 N16 B3 127.8(7) . . ?
N15 N16 B3 122.1(6) . . ?
C57 N17 N18 105.9(6) . . ?
C57 N17 Dy3 134.2(5) . . ?
N18 N17 Dy3 118.9(4) . . ?
C59 C58 C57 105.8(8) . . ?
N18 C59 C58 109.0(7) . . ?
N18 C59 C60 121.9(8) . . ?
C58 C59 C60 129.1(8) . . ?
N17 C57 C58 110.6(7) . . ?
N17 C57 C56 123.1(8) . . ?
C58 C57 C56 126.3(8) . . ?
C53 C54 N16 108.4(7) . . ?
C53 C54 C55 128.9(8) . . ?
N16 C54 C55 122.7(8) . . ?
N15 C52 C53 109.5(7) . . ?
N15 C52 C51 123.4(8) . . ?
C53 C52 C51 127.1(8) . . ?
C54 C53 C52 106.4(7) . . ?
N1 C17 C18 108.8(8) . . ?
N1 C17 C16 124.1(8) . . ?
C18 C17 C16 127.1(8) . . ?
N2 C19 C18 106.9(8) . . ?
N2 C19 C20 122.6(9) . . ?
C18 C19 C20 130.5(9) . . ?
N12 B2 N10 109.6(7) . . ?
N12 B2 N8 109.0(6) . . ?
N10 B2 N8 113.2(7) . . ?
N4 B1 N6 110.8(7) . . ?
N4 B1 N2 113.0(7) . . ?
N6 B1 N2 108.9(6) . . ?
N14 B3 N18 109.9(7) . . ?
N14 B3 N16 112.5(7) . . ?
N18 B3 N16 109.5(6) . . ?
C4 C5 C1 108.3(7) . . ?
C4 C5 Dy1 76.2(5) . . ?
C1 C5 Dy1 76.1(5) . . ?
N21 C66 C65 133.0(7) . . ?
N21 C66 C100 107.6(7) . . ?
C65 C66 C100 119.3(7) . . ?
C64 C65 C66 118.0(8) . . ?
C62 C63 C64 122.3(8) . . ?
C65 C64 C63 121.5(8) . . ?
C19 C18 C17 108.1(8) . . ?
C77 C76 C75 122.8(8) . . ?
C79 C80 C81 107.0(15) . . ?
C82 C81 C80 101.1(15) . . ?
C86 O2 C83 100.7(19) . . ?
C84 C85 C86 94(2) . . ?
C80 C79 O1 103.2(15) . . ?
C82 O1 C79 102.7(14) . . ?
O1 C82 C81 109.4(16) . . ?
C83 C84 C85 106.8(18) . . ?
C84 C83 O2 108.6(18) . . ?
O2 C86 C85 111(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.736
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.179
