# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc1np7l5
_database_code_depnum_ccdc_archive 'CCDC 1539757'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 Dy N3 O8'
_chemical_formula_weight         715.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.4378(3)
_cell_length_b                   10.1503(2)
_cell_length_c                   22.3318(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.355(2)
_cell_angle_gamma                90
_cell_volume                     2811.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15102
_cell_measurement_theta_min      3.8760
_cell_measurement_theta_max      29.1180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.714
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_T_min  0.74485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32660
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_max         29.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6908
_reflns_number_gt                5955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+4.8460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6908
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.25867(2) 0.33057(2) 0.30169(2) 0.02405(5) Uani 1 1 d . . . . .
O1 O 0.33447(18) 0.5009(2) 0.25267(10) 0.0326(5) Uani 1 1 d . . . . .
O1W O 0.3015(2) 0.2490(2) 0.20557(11) 0.0364(6) Uani 1 1 d . . . . .
H1WA H 0.2744 0.1727 0.1999 0.055 Uiso 1 1 d R U . . .
H1WB H 0.3627 0.2795 0.1981 0.055 Uiso 1 1 d R U . . .
O2 O 0.38483(19) 0.6858(2) 0.21053(11) 0.0327(5) Uani 1 1 d . . . . .
O2W O 0.1146(2) 0.4238(2) 0.23666(12) 0.0455(7) Uani 1 1 d . . . . .
H2WA H 0.1345 0.4977 0.2234 0.068 Uiso 1 1 d R U . . .
H2WB H 0.0820 0.4035 0.2031 0.068 Uiso 1 1 d R U . . .
O3 O 0.37598(19) 0.1624(2) 0.32250(11) 0.0351(6) Uani 1 1 d . . . . .
O4 O 0.5207(3) 0.0580(3) 0.36257(17) 0.0751(11) Uani 1 1 d . . . . .
O5 O 0.19408(19) 0.5036(2) 0.35193(10) 0.0339(5) Uani 1 1 d . . . . .
O6 O 0.1368(3) 0.6098(3) 0.43005(14) 0.0628(9) Uani 1 1 d . . . . .
C1 C 0.3990(3) 0.5677(3) 0.22536(14) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.5019(3) 0.5034(3) 0.20891(15) 0.0290(7) Uani 1 1 d . . . . .
C3 C 0.5903(3) 0.5812(4) 0.19462(17) 0.0405(9) Uani 1 1 d . . . . .
H3A H 0.5851 0.6725 0.1936 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6835(3) 0.5198(5) 0.18228(19) 0.0505(11) Uani 1 1 d . . . . .
H4A H 0.7433 0.5693 0.1736 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6889(3) 0.3828(5) 0.18275(17) 0.0446(10) Uani 1 1 d . . . . .
C6 C 0.7824(4) 0.3110(6) 0.1702(2) 0.0641(14) Uani 1 1 d . . . . .
H6A H 0.8446 0.3559 0.1617 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7820(5) 0.1794(6) 0.1705(2) 0.0783(18) Uani 1 1 d . . . . .
H7A H 0.8444 0.1342 0.1626 0.094 Uiso 1 1 calc R U . . .
C8 C 0.6894(5) 0.1079(5) 0.1826(2) 0.0718(16) Uani 1 1 d . . . . .
H8A H 0.6909 0.0163 0.1822 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5968(4) 0.1727(4) 0.1948(2) 0.0590(12) Uani 1 1 d . . . . .
H9A H 0.5354 0.1254 0.2027 0.071 Uiso 1 1 calc R U . . .
C10 C 0.5957(3) 0.3111(4) 0.19542(17) 0.0400(9) Uani 1 1 d . . . . .
C11 C 0.4652(3) 0.1561(3) 0.35521(18) 0.0384(9) Uani 1 1 d . . . . .
C12 C 0.5017(3) 0.2841(3) 0.38537(16) 0.0332(8) Uani 1 1 d . . . . .
C13 C 0.5961(3) 0.2834(4) 0.42417(18) 0.0419(9) Uani 1 1 d . . . . .
H13A H 0.6347 0.2058 0.4313 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6302(3) 0.3976(4) 0.45118(18) 0.0433(9) Uani 1 1 d . . . . .
H14A H 0.6918 0.3985 0.4775 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5718(3) 0.5141(4) 0.43900(16) 0.0355(8) Uani 1 1 d . . . . .
C16 C 0.6028(3) 0.6376(4) 0.46453(18) 0.0443(10) Uani 1 1 d . . . . .
H16A H 0.6620 0.6421 0.4925 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5481(3) 0.7486(4) 0.44915(19) 0.0458(10) Uani 1 1 d . . . . .
H17A H 0.5697 0.8286 0.4664 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4585(3) 0.7434(4) 0.40709(18) 0.0428(9) Uani 1 1 d . . . . .
H18A H 0.4223 0.8206 0.3957 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4240(3) 0.6263(4) 0.38269(18) 0.0380(9) Uani 1 1 d . . . . .
H19A H 0.3634 0.6244 0.3556 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4790(3) 0.5079(3) 0.39794(15) 0.0311(7) Uani 1 1 d . . . . .
C21 C 0.1618(3) 0.5101(3) 0.40478(16) 0.0330(8) Uani 1 1 d . . . . .
C22 C 0.1550(3) 0.3791(3) 0.43693(15) 0.0278(7) Uani 1 1 d . . . . .
C23 C 0.1094(3) 0.3761(4) 0.49258(16) 0.0348(8) Uani 1 1 d . . . . .
H23A H 0.0854 0.4534 0.5095 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1006(3) 0.2592(4) 0.52129(17) 0.0405(9) Uani 1 1 d . . . . .
H24A H 0.0703 0.2556 0.5581 0.049 Uiso 1 1 calc R U . . .
C25 C 0.1376(3) 0.1443(3) 0.49511(16) 0.0345(8) Uani 1 1 d . . . . .
C26 C 0.1285(3) 0.0180(4) 0.52153(18) 0.0454(10) Uani 1 1 d . . . . .
H26A H 0.0998 0.0108 0.5586 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1607(3) -0.0916(4) 0.49389(19) 0.0490(10) Uani 1 1 d . . . . .
H27A H 0.1537 -0.1735 0.5119 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2048(3) -0.0822(4) 0.43793(19) 0.0440(10) Uani 1 1 d . . . . .
H28A H 0.2255 -0.1584 0.4187 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2176(3) 0.0371(3) 0.41143(17) 0.0372(8) Uani 1 1 d . . . . .
H29A H 0.2491 0.0420 0.3750 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1833(3) 0.1532(3) 0.43890(15) 0.0292(7) Uani 1 1 d . . . . .
N1 N 0.5031(2) 0.3741(3) 0.20886(13) 0.0332(7) Uani 1 1 d . . . . .
N2 N 0.4430(2) 0.3908(3) 0.37227(13) 0.0294(6) Uani 1 1 d . . . . .
N3 N 0.1918(2) 0.2730(3) 0.41034(12) 0.0275(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.264(2) . ?
Dy1 O3 2.271(2) . ?
Dy1 O1 2.287(2) . ?
Dy1 O2 2.312(2) 2_545 ?
Dy1 O1W 2.398(2) . ?
Dy1 O2W 2.412(2) . ?
Dy1 N3 2.688(3) . ?
Dy1 N2 2.750(3) . ?
O1 C1 1.245(4) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 C1 1.252(4) . ?
O2 Dy1 2.312(2) 2 ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3 C11 1.283(4) . ?
O4 C11 1.215(4) . ?
O5 C21 1.277(4) . ?
O6 C21 1.211(4) . ?
C1 C2 1.507(4) . ?
C2 N1 1.312(4) . ?
C2 C3 1.409(5) . ?
C3 C4 1.363(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(6) . ?
C4 H4A 0.9300 . ?
C5 C10 1.416(6) . ?
C5 C6 1.418(6) . ?
C6 C7 1.336(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.404(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.405(5) . ?
C9 H9A 0.9300 . ?
C10 N1 1.370(4) . ?
C11 C12 1.517(5) . ?
C12 N2 1.326(4) . ?
C12 C13 1.405(5) . ?
C13 C14 1.360(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.404(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.418(5) . ?
C15 C20 1.420(5) . ?
C16 C17 1.346(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.403(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.363(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.411(5) . ?
C19 H19A 0.9300 . ?
C20 N2 1.379(4) . ?
C21 C22 1.517(5) . ?
C22 N3 1.328(4) . ?
C22 C23 1.405(5) . ?
C23 C24 1.357(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.398(5) . ?
C24 H24A 0.9300 . ?
C25 C30 1.419(5) . ?
C25 C26 1.419(5) . ?
C26 C27 1.348(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.406(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.363(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.409(5) . ?
C29 H29A 0.9300 . ?
C30 N3 1.381(4) . ?

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
O5 Dy1 O3 136.76(9) . . ?
O5 Dy1 O1 79.96(8) . . ?
O3 Dy1 O1 112.60(9) . . ?
O5 Dy1 O2 104.58(8) . 2_545 ?
O3 Dy1 O2 91.41(8) . 2_545 ?
O1 Dy1 O2 140.03(8) . 2_545 ?
O5 Dy1 O1W 145.36(8) . . ?
O3 Dy1 O1W 74.97(9) . . ?
O1 Dy1 O1W 72.83(8) . . ?
O2 Dy1 O1W 84.08(8) 2_545 . ?
O5 Dy1 O2W 73.67(9) . . ?
O3 Dy1 O2W 148.69(9) . . ?
O1 Dy1 O2W 74.33(9) . . ?
O2 Dy1 O2W 69.31(8) 2_545 . ?
O1W Dy1 O2W 78.57(9) . . ?
O5 Dy1 N3 64.89(8) . . ?
O3 Dy1 N3 83.68(9) . . ?
O1 Dy1 N3 139.76(8) . . ?
O2 Dy1 N3 71.30(8) 2_545 . ?
O1W Dy1 N3 146.91(8) . . ?
O2W Dy1 N3 111.22(9) . . ?
O5 Dy1 N2 81.68(8) . . ?
O3 Dy1 N2 63.59(8) . . ?
O1 Dy1 N2 75.55(8) . . ?
O2 Dy1 N2 144.22(8) 2_545 . ?
O1W Dy1 N2 110.96(8) . . ?
O2W Dy1 N2 143.76(8) . . ?
N3 Dy1 N2 80.37(8) . . ?
C1 O1 Dy1 161.9(2) . . ?
Dy1 O1W H1WA 109.6 . . ?
Dy1 O1W H1WB 108.3 . . ?
H1WA O1W H1WB 130.8 . . ?
C1 O2 Dy1 137.0(2) . 2 ?
Dy1 O2W H2WA 109.4 . . ?
Dy1 O2W H2WB 135.9 . . ?
H2WA O2W H2WB 92.2 . . ?
C11 O3 Dy1 131.9(2) . . ?
C21 O5 Dy1 130.3(2) . . ?
O1 C1 O2 124.6(3) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 117.1(3) . . ?
N1 C2 C3 123.4(3) . . ?
N1 C2 C1 116.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C10 118.4(3) . . ?
C4 C5 C6 123.5(4) . . ?
C10 C5 C6 118.1(4) . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N1 C10 C9 118.6(4) . . ?
N1 C10 C5 121.2(3) . . ?
C9 C10 C5 120.2(4) . . ?
O4 C11 O3 125.2(3) . . ?
O4 C11 C12 119.6(3) . . ?
O3 C11 C12 115.3(3) . . ?
N2 C12 C13 124.1(3) . . ?
N2 C12 C11 117.4(3) . . ?
C13 C12 C11 118.5(3) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C14 C15 C16 123.1(3) . . ?
C14 C15 C20 118.1(3) . . ?
C16 C15 C20 118.8(3) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
N2 C20 C19 119.8(3) . . ?
N2 C20 C15 121.9(3) . . ?
C19 C20 C15 118.2(3) . . ?
O6 C21 O5 125.7(3) . . ?
O6 C21 C22 119.1(3) . . ?
O5 C21 C22 115.2(3) . . ?
N3 C22 C23 123.7(3) . . ?
N3 C22 C21 117.8(3) . . ?
C23 C22 C21 118.6(3) . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C24 C25 C30 118.9(3) . . ?
C24 C25 C26 122.7(3) . . ?
C30 C25 C26 118.3(3) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
N3 C30 C29 119.9(3) . . ?
N3 C30 C25 120.9(3) . . ?
C29 C30 C25 119.1(3) . . ?
C2 N1 C10 118.5(3) . . ?
C12 N2 C20 117.1(3) . . ?
C12 N2 Dy1 111.4(2) . . ?
C20 N2 Dy1 131.3(2) . . ?
C22 N3 C30 117.8(3) . . ?
C22 N3 Dy1 111.6(2) . . ?
C30 N3 Dy1 130.4(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O5 0.85 2.12 2.805(3) 136.9 2_545
O1W H1WB N1 0.85 1.99 2.807(4) 160.4 .
O2W H2WA O3 0.85 1.96 2.766(3) 157.7 2
O2W H2WB O4 0.85 2.44 3.006(4) 124.5 2

_refine_diff_density_max         0.924
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.096



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

data_2
_audit_block_doi                 10.5517/ccdc.csd.cc1np7m6
_database_code_depnum_ccdc_archive 'CCDC 1539758'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H92 Dy4 N12 O34'
_chemical_formula_weight         2896.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7313(2)
_cell_length_b                   12.7662(3)
_cell_length_c                   18.3245(4)
_cell_angle_alpha                81.6646(17)
_cell_angle_beta                 83.3457(16)
_cell_angle_gamma                68.4756(19)
_cell_volume                     2734.96(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28115
_cell_measurement_theta_min      3.6080
_cell_measurement_theta_max      28.9460

_exptl_crystal_description       cuboid
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.793
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_T_min  0.58554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59527
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.263
_diffrn_reflns_theta_max         29.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13537
_reflns_number_gt                11677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+1.8529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13537
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.40339(2) 0.25906(2) 0.65113(2) 0.02194(4) Uani 1 1 d . . . . .
Dy2 Dy 0.47524(2) 0.42553(2) 0.92020(2) 0.01900(4) Uani 1 1 d . . . . .
O1W O 0.59134(15) 0.19855(16) 0.60405(10) 0.0289(4) Uani 1 1 d . . . . .
H1WA H 0.6346 0.1662 0.6390 0.043 Uiso 1 1 d R U . . .
H1WB H 0.6250 0.1680 0.5655 0.043 Uiso 1 1 d R U . . .
O1 O 0.39481(17) 0.11893(16) 0.59401(11) 0.0348(5) Uani 1 1 d . . . . .
O2W O 0.38978(17) 0.47138(16) 0.81094(11) 0.0352(5) Uani 1 1 d . . . . .
H2WA H 0.3567 0.5428 0.8036 0.053 Uiso 1 1 d R U . . .
H2WB H 0.4109 0.4291 0.7762 0.053 Uiso 1 1 d R U . . .
O2 O 0.3182(2) 0.0332(2) 0.53008(16) 0.0657(8) Uani 1 1 d . . . . .
O3 O 0.27697(16) 0.28156(17) 0.75034(11) 0.0333(5) Uani 1 1 d . . . . .
O3W O 0.34886(17) 0.33251(18) 0.95709(11) 0.0396(5) Uani 1 1 d . . . . .
H3WA H 0.3205 0.3247 0.9193 0.059 Uiso 1 1 d R U . . .
H3WB H 0.2997 0.3665 0.9895 0.059 Uiso 1 1 d R U . . .
O4 O 0.23515(18) 0.25771(19) 0.87139(11) 0.0395(5) Uani 1 1 d . . . . .
O4W O 0.74083(19) 0.15286(18) 0.48062(12) 0.0419(5) Uani 1 1 d . . . . .
H4WA H 0.7231 0.2043 0.4444 0.063 Uiso 1 1 d R U . . .
H4WB H 0.7397 0.0919 0.4679 0.063 Uiso 1 1 d R U . . .
O5 O 0.35402(16) 0.44903(15) 0.65289(10) 0.0276(4) Uani 1 1 d . . . . .
O5W O 0.25766(17) 0.66844(17) 0.75375(11) 0.0376(5) Uani 1 1 d . . . . .
H5WA H 0.2781 0.7166 0.7700 0.056 Uiso 1 1 d R U . . .
H5WB H 0.2741 0.6620 0.7079 0.056 Uiso 1 1 d R U . . .
O6 O 0.29879(19) 0.63049(16) 0.60664(11) 0.0376(5) Uani 1 1 d . . . . .
O7 O 0.38863(16) 0.62398(15) 0.89896(10) 0.0297(4) Uani 1 1 d . . . . .
O8 O 0.40596(16) 0.70321(16) 0.99634(10) 0.0307(5) Uani 1 1 d . . . . .
O9 O 0.52042(15) 0.27918(15) 0.73967(10) 0.0262(4) Uani 1 1 d . . . . .
O10 O 0.55653(17) 0.26501(16) 0.85736(10) 0.0301(4) Uani 1 1 d . . . . .
O11 O 0.64492(16) 0.44411(18) 0.85852(11) 0.0320(5) Uani 1 1 d . . . . .
O12 O 0.61017(15) 0.51585(16) 0.96442(10) 0.0265(4) Uani 1 1 d . . . . .
N1 N 0.2030(2) 0.2985(2) 0.59832(13) 0.0296(5) Uani 1 1 d . . . . .
N2 N 0.4501(2) 0.08243(19) 0.75699(13) 0.0270(5) Uani 1 1 d . . . . .
N3 N 0.40060(18) 0.38062(18) 0.51764(12) 0.0228(5) Uani 1 1 d . . . . .
N4 N 0.2671(2) 0.84446(19) 0.83925(13) 0.0281(5) Uani 1 1 d . . . . .
N5 N 0.73717(19) 0.1288(2) 0.71456(13) 0.0292(5) Uani 1 1 d . . . . .
N6 N 0.80434(18) 0.56859(18) 0.93575(12) 0.0231(5) Uani 1 1 d . . . . .
C1 C 0.3153(3) 0.1139(3) 0.56036(18) 0.0380(7) Uani 1 1 d . . . . .
C2 C 0.2066(3) 0.2159(3) 0.56086(16) 0.0333(7) Uani 1 1 d . . . . .
C3 C 0.1133(3) 0.2158(3) 0.52580(19) 0.0465(9) Uani 1 1 d . . . . .
H3A H 0.1206 0.1569 0.4988 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0132(3) 0.3025(3) 0.5321(2) 0.0534(10) Uani 1 1 d . . . . .
H4B H -0.0487 0.3038 0.5091 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0030(3) 0.3903(3) 0.57345(19) 0.0442(8) Uani 1 1 d . . . . .
C6 C -0.0995(3) 0.4819(4) 0.5848(2) 0.0585(11) Uani 1 1 d . . . . .
H6B H -0.1640 0.4847 0.5641 0.070 Uiso 1 1 calc R U . . .
C7 C -0.1063(3) 0.5647(4) 0.6244(2) 0.0616(11) Uani 1 1 d . . . . .
H7A H -0.1747 0.6240 0.6311 0.074 Uiso 1 1 calc R U . . .
C8 C -0.0096(3) 0.5616(3) 0.6558(2) 0.0504(9) Uani 1 1 d . . . . .
H8A H -0.0146 0.6194 0.6832 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0918(3) 0.4752(3) 0.64698(18) 0.0398(8) Uani 1 1 d . . . . .
H9A H 0.1549 0.4745 0.6682 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1005(2) 0.3872(3) 0.60572(16) 0.0325(7) Uani 1 1 d . . . . .
C11 C 0.2905(2) 0.2258(2) 0.81349(16) 0.0285(6) Uani 1 1 d . . . . .
C12 C 0.3848(2) 0.1104(2) 0.81813(16) 0.0291(6) Uani 1 1 d . . . . .
C13 C 0.3997(3) 0.0412(3) 0.88581(18) 0.0424(8) Uani 1 1 d . . . . .
H13A H 0.3515 0.0652 0.9271 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4848(3) -0.0609(3) 0.8905(2) 0.0499(9) Uani 1 1 d . . . . .
H14A H 0.4951 -0.1080 0.9348 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5575(3) -0.0947(3) 0.8276(2) 0.0417(8) Uani 1 1 d . . . . .
C16 C 0.6501(3) -0.1976(3) 0.8288(2) 0.0586(11) Uani 1 1 d . . . . .
H16A H 0.6630 -0.2471 0.8721 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7204(3) -0.2257(3) 0.7679(3) 0.0612(11) Uani 1 1 d . . . . .
H17A H 0.7819 -0.2936 0.7697 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7008(3) -0.1521(3) 0.7016(2) 0.0529(10) Uani 1 1 d . . . . .
H18A H 0.7498 -0.1717 0.6599 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6110(3) -0.0526(3) 0.69793(19) 0.0390(8) Uani 1 1 d . . . . .
H19A H 0.5981 -0.0056 0.6536 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5376(3) -0.0207(2) 0.76086(17) 0.0324(7) Uani 1 1 d . . . . .
C21 C 0.3355(2) 0.5281(2) 0.59962(15) 0.0244(6) Uani 1 1 d . . . . .
C22 C 0.3615(2) 0.4916(2) 0.52248(15) 0.0241(6) Uani 1 1 d . . . . .
C23 C 0.3471(2) 0.5738(2) 0.46157(16) 0.0308(6) Uani 1 1 d . . . . .
H23A H 0.3189 0.6504 0.4682 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3749(3) 0.5407(3) 0.39220(17) 0.0357(7) Uani 1 1 d . . . . .
H24A H 0.3650 0.5945 0.3510 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4184(2) 0.4252(3) 0.38346(16) 0.0290(6) Uani 1 1 d . . . . .
C26 C 0.4523(3) 0.3852(3) 0.31311(17) 0.0395(8) Uani 1 1 d . . . . .
H26A H 0.4424 0.4365 0.2706 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4993(3) 0.2722(3) 0.30748(18) 0.0443(9) Uani 1 1 d . . . . .
H27A H 0.5226 0.2466 0.2612 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5128(3) 0.1940(3) 0.37115(18) 0.0412(8) Uani 1 1 d . . . . .
H28A H 0.5458 0.1169 0.3665 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4783(2) 0.2293(3) 0.43997(17) 0.0327(7) Uani 1 1 d . . . . .
H29A H 0.4863 0.1762 0.4814 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4307(2) 0.3460(2) 0.44809(15) 0.0259(6) Uani 1 1 d . . . . .
C31 C 0.3652(2) 0.7048(2) 0.93680(15) 0.0252(6) Uani 1 1 d . . . . .
C32 C 0.2773(2) 0.8180(2) 0.91072(15) 0.0252(6) Uani 1 1 d . . . . .
C33 C 0.2123(3) 0.8890(3) 0.96434(18) 0.0392(8) Uani 1 1 d . . . . .
H33A H 0.2227 0.8662 1.0144 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1347(3) 0.9907(3) 0.94177(19) 0.0473(9) Uani 1 1 d . . . . .
H34A H 0.0901 1.0379 0.9764 0.057 Uiso 1 1 calc R U . . .
C35 C 0.1215(3) 1.0249(3) 0.86595(19) 0.0399(8) Uani 1 1 d . . . . .
C36 C 0.0435(3) 1.1303(3) 0.8377(2) 0.0602(11) Uani 1 1 d . . . . .
H36A H -0.0024 1.1811 0.8699 0.072 Uiso 1 1 calc R U . . .
C37 C 0.0355(4) 1.1571(3) 0.7644(3) 0.0631(11) Uani 1 1 d . . . . .
H37A H -0.0165 1.2265 0.7466 0.076 Uiso 1 1 calc R U . . .
C38 C 0.1034(3) 1.0835(3) 0.7145(2) 0.0556(10) Uani 1 1 d . . . . .
H38A H 0.0963 1.1039 0.6640 0.067 Uiso 1 1 calc R U . . .
C39 C 0.1805(3) 0.9814(3) 0.73960(19) 0.0454(8) Uani 1 1 d . . . . .
H39A H 0.2264 0.9328 0.7061 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1907(3) 0.9493(2) 0.81612(17) 0.0313(7) Uani 1 1 d . . . . .
C41 C 0.5804(2) 0.2358(2) 0.79354(14) 0.0222(6) Uani 1 1 d . . . . .
C42 C 0.6914(2) 0.1375(2) 0.78263(15) 0.0263(6) Uani 1 1 d . . . . .
C43 C 0.7374(3) 0.0606(3) 0.84353(17) 0.0365(7) Uani 1 1 d . . . . .
H43A H 0.7036 0.0719 0.8909 0.044 Uiso 1 1 calc R U . . .
C44 C 0.8331(3) -0.0313(3) 0.83197(18) 0.0432(8) Uani 1 1 d . . . . .
H44A H 0.8638 -0.0842 0.8715 0.052 Uiso 1 1 calc R U . . .
C45 C 0.8849(2) -0.0458(3) 0.76043(18) 0.0356(7) Uani 1 1 d . . . . .
C46 C 0.9807(3) -0.1409(3) 0.7425(2) 0.0481(9) Uani 1 1 d . . . . .
H46A H 1.0140 -0.1975 0.7796 0.058 Uiso 1 1 calc R U . . .
C47 C 1.0242(3) -0.1500(3) 0.6717(2) 0.0530(10) Uani 1 1 d . . . . .
H47A H 1.0865 -0.2135 0.6607 0.064 Uiso 1 1 calc R U . . .
C48 C 0.9769(3) -0.0658(3) 0.6153(2) 0.0529(10) Uani 1 1 d . . . . .
H48A H 1.0091 -0.0729 0.5672 0.063 Uiso 1 1 calc R U . . .
C49 C 0.8837(3) 0.0276(3) 0.62948(19) 0.0436(8) Uani 1 1 d . . . . .
H49A H 0.8526 0.0833 0.5913 0.052 Uiso 1 1 calc R U . . .
C50 C 0.8353(2) 0.0383(2) 0.70259(17) 0.0313(7) Uani 1 1 d . . . . .
C51 C 0.6736(2) 0.4858(2) 0.90685(15) 0.0236(6) Uani 1 1 d . . . . .
C52 C 0.7874(2) 0.4990(2) 0.89578(14) 0.0224(6) Uani 1 1 d . . . . .
C53 C 0.8690(2) 0.4372(2) 0.84471(16) 0.0308(7) Uani 1 1 d . . . . .
H53A H 0.8528 0.3896 0.8175 0.037 Uiso 1 1 calc R U . . .
C54 C 0.9730(2) 0.4480(3) 0.83560(17) 0.0333(7) Uani 1 1 d . . . . .
H54A H 1.0295 0.4050 0.8037 0.040 Uiso 1 1 calc R U . . .
C55 C 0.9936(2) 0.5245(2) 0.87477(16) 0.0287(6) Uani 1 1 d . . . . .
C56 C 1.0965(2) 0.5449(3) 0.86664(18) 0.0377(7) Uani 1 1 d . . . . .
H56A H 1.1548 0.5062 0.8340 0.045 Uiso 1 1 calc R U . . .
C57 C 1.1109(3) 0.6198(3) 0.90569(19) 0.0408(8) Uani 1 1 d . . . . .
H57A H 1.1788 0.6328 0.8994 0.049 Uiso 1 1 calc R U . . .
C58 C 1.0244(3) 0.6786(3) 0.95597(18) 0.0383(7) Uani 1 1 d . . . . .
H58A H 1.0357 0.7299 0.9825 0.046 Uiso 1 1 calc R U . . .
C59 C 0.9246(2) 0.6609(3) 0.96597(17) 0.0325(7) Uani 1 1 d . . . . .
H59A H 0.8682 0.6995 0.9997 0.039 Uiso 1 1 calc R U . . .
C60 C 0.9063(2) 0.5842(2) 0.92531(15) 0.0245(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.2406(19) . ?
Dy1 O3 2.2610(19) . ?
Dy1 O5 2.2753(18) . ?
Dy1 O1W 2.3292(18) . ?
Dy1 O9 2.4250(18) . ?
Dy1 N1 2.681(2) . ?
Dy1 N2 2.686(2) . ?
Dy1 N3 2.697(2) . ?
Dy2 O2W 2.2875(19) . ?
Dy2 O8 2.3046(19) 2_667 ?
Dy2 O3W 2.3181(19) . ?
Dy2 O10 2.3342(17) . ?
Dy2 O12 2.3541(17) 2_667 ?
Dy2 O7 2.3557(18) . ?
Dy2 O11 2.3944(18) . ?
Dy2 O12 2.6427(18) . ?
Dy2 C51 2.873(3) . ?
Dy2 Dy2 3.9351(2) 2_667 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O1 C1 1.270(4) . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
O2 C1 1.226(3) . ?
O3 C11 1.262(3) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4 C11 1.237(3) . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5 C21 1.273(3) . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8501 . ?
O6 C21 1.237(3) . ?
O7 C31 1.252(3) . ?
O8 C31 1.256(3) . ?
O8 Dy2 2.3046(19) 2_667 ?
O9 C41 1.253(3) . ?
O10 C41 1.249(3) . ?
O11 C51 1.247(3) . ?
O12 C51 1.267(3) . ?
O12 Dy2 2.3541(17) 2_667 ?
N1 C2 1.324(4) . ?
N1 C10 1.386(4) . ?
N2 C12 1.325(3) . ?
N2 C20 1.377(4) . ?
N3 C22 1.331(3) . ?
N3 C30 1.376(3) . ?
N4 C32 1.313(3) . ?
N4 C40 1.376(4) . ?
N5 C42 1.316(3) . ?
N5 C50 1.376(3) . ?
N6 C52 1.318(3) . ?
N6 C60 1.372(3) . ?
C1 C2 1.513(4) . ?
C2 C3 1.415(4) . ?
C3 C4 1.353(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.402(5) . ?
C4 H4B 0.9300 . ?
C5 C6 1.414(5) . ?
C5 C10 1.421(4) . ?
C6 C7 1.340(5) . ?
C6 H6B 0.9300 . ?
C7 C8 1.403(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.367(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.407(4) . ?
C9 H9A 0.9300 . ?
C11 C12 1.519(4) . ?
C12 C13 1.403(4) . ?
C13 C14 1.353(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.405(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.406(5) . ?
C15 C20 1.419(4) . ?
C16 C17 1.350(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.410(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.361(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.405(4) . ?
C19 H19A 0.9300 . ?
C21 C22 1.515(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.365(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.398(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.417(4) . ?
C25 C30 1.424(4) . ?
C26 C27 1.358(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.404(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.370(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.411(4) . ?
C29 H29A 0.9300 . ?
C31 C32 1.519(4) . ?
C32 C33 1.410(4) . ?
C33 C34 1.354(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.405(5) . ?
C34 H34A 0.9300 . ?
C35 C40 1.409(4) . ?
C35 C36 1.414(5) . ?
C36 C37 1.343(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.391(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.366(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.410(4) . ?
C39 H39A 0.9300 . ?
C41 C42 1.523(4) . ?
C42 C43 1.402(4) . ?
C43 C44 1.367(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.403(4) . ?
C44 H44A 0.9300 . ?
C45 C50 1.415(4) . ?
C45 C46 1.416(4) . ?
C46 C47 1.353(5) . ?
C46 H46A 0.9300 . ?
C47 C48 1.391(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.370(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.412(4) . ?
C49 H49A 0.9300 . ?
C51 C52 1.507(4) . ?
C52 C53 1.402(3) . ?
C53 C54 1.369(4) . ?
C53 H53A 0.9300 . ?
C54 C55 1.405(4) . ?
C54 H54A 0.9300 . ?
C55 C56 1.414(4) . ?
C55 C60 1.421(4) . ?
C56 C57 1.348(4) . ?
C56 H56A 0.9300 . ?
C57 C58 1.408(4) . ?
C57 H57A 0.9300 . ?
C58 C59 1.358(4) . ?
C58 H58A 0.9300 . ?
C59 C60 1.410(4) . ?
C59 H59A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 107.69(8) . . ?
O1 Dy1 O5 147.27(7) . . ?
O3 Dy1 O5 81.38(7) . . ?
O1 Dy1 O1W 84.00(7) . . ?
O3 Dy1 O1W 148.86(7) . . ?
O5 Dy1 O1W 104.57(7) . . ?
O1 Dy1 O9 136.94(7) . . ?
O3 Dy1 O9 81.85(7) . . ?
O5 Dy1 O9 74.60(7) . . ?
O1W Dy1 O9 70.80(6) . . ?
O1 Dy1 N1 64.98(7) . . ?
O3 Dy1 N1 74.10(7) . . ?
O5 Dy1 N1 88.77(7) . . ?
O1W Dy1 N1 135.61(7) . . ?
O9 Dy1 N1 152.59(6) . . ?
O1 Dy1 N2 76.74(7) . . ?
O3 Dy1 N2 65.01(7) . . ?
O5 Dy1 N2 133.37(7) . . ?
O1W Dy1 N2 91.03(7) . . ?
O9 Dy1 N2 69.63(7) . . ?
N1 Dy1 N2 110.26(7) . . ?
O1 Dy1 N3 88.26(7) . . ?
O3 Dy1 N3 132.36(7) . . ?
O5 Dy1 N3 64.49(6) . . ?
O1W Dy1 N3 75.20(6) . . ?
O9 Dy1 N3 116.65(6) . . ?
N1 Dy1 N3 73.02(7) . . ?
N2 Dy1 N3 160.72(7) . . ?
O2W Dy2 O8 151.34(6) . 2_667 ?
O2W Dy2 O3W 84.36(8) . . ?
O8 Dy2 O3W 87.08(8) 2_667 . ?
O2W Dy2 O10 74.55(7) . . ?
O8 Dy2 O10 76.97(7) 2_667 . ?
O3W Dy2 O10 78.90(7) . . ?
O2W Dy2 O12 126.41(7) . 2_667 ?
O8 Dy2 O12 76.46(7) 2_667 2_667 ?
O3W Dy2 O12 73.47(6) . 2_667 ?
O10 Dy2 O12 142.28(7) . 2_667 ?
O2W Dy2 O7 71.04(7) . . ?
O8 Dy2 O7 136.92(6) 2_667 . ?
O3W Dy2 O7 113.89(7) . . ?
O10 Dy2 O7 141.45(7) . . ?
O12 Dy2 O7 74.61(7) 2_667 . ?
O2W Dy2 O11 91.07(7) . . ?
O8 Dy2 O11 84.96(7) 2_667 . ?
O3W Dy2 O11 154.39(7) . . ?
O10 Dy2 O11 75.60(7) . . ?
O12 Dy2 O11 127.63(6) 2_667 . ?
O7 Dy2 O11 88.08(7) . . ?
O2W Dy2 O12 127.43(7) . . ?
O8 Dy2 O12 70.28(6) 2_667 . ?
O3W Dy2 O12 145.65(6) . . ?
O10 Dy2 O12 118.43(6) . . ?
O12 Dy2 O12 76.24(6) 2_667 . ?
O7 Dy2 O12 72.30(6) . . ?
O11 Dy2 O12 51.39(6) . . ?
O2W Dy2 C51 111.15(8) . . ?
O8 Dy2 C51 74.96(8) 2_667 . ?
O3W Dy2 C51 162.03(8) . . ?
O10 Dy2 C51 96.08(7) . . ?
O12 Dy2 C51 102.31(7) 2_667 . ?
O7 Dy2 C51 80.82(7) . . ?
O11 Dy2 C51 25.36(6) . . ?
O12 Dy2 C51 26.12(6) . . ?
O2W Dy2 Dy2 139.75(5) . 2_667 ?
O8 Dy2 Dy2 68.49(4) 2_667 2_667 ?
O3W Dy2 Dy2 112.60(5) . 2_667 ?
O10 Dy2 Dy2 142.46(5) . 2_667 ?
O12 Dy2 Dy2 40.72(4) 2_667 2_667 ?
O7 Dy2 Dy2 68.72(5) . 2_667 ?
O11 Dy2 Dy2 86.91(4) . 2_667 ?
O12 Dy2 Dy2 35.53(4) . 2_667 ?
C51 Dy2 Dy2 61.61(5) . 2_667 ?
Dy1 O1W H1WA 109.8 . . ?
Dy1 O1W H1WB 133.5 . . ?
H1WA O1W H1WB 106.6 . . ?
C1 O1 Dy1 130.22(19) . . ?
Dy2 O2W H2WA 109.4 . . ?
Dy2 O2W H2WB 123.0 . . ?
H2WA O2W H2WB 122.9 . . ?
C11 O3 Dy1 127.62(18) . . ?
Dy2 O3W H3WA 109.5 . . ?
Dy2 O3W H3WB 110.5 . . ?
H3WA O3W H3WB 113.7 . . ?
H4WA O4W H4WB 108.8 . . ?
C21 O5 Dy1 129.81(16) . . ?
H5WA O5W H5WB 114.9 . . ?
C31 O7 Dy2 135.37(18) . . ?
C31 O8 Dy2 138.90(18) . 2_667 ?
C41 O9 Dy1 148.36(17) . . ?
C41 O10 Dy2 141.57(18) . . ?
C51 O11 Dy2 99.33(15) . . ?
C51 O12 Dy2 168.51(18) . 2_667 ?
C51 O12 Dy2 87.15(15) . . ?
Dy2 O12 Dy2 103.76(6) 2_667 . ?
C2 N1 C10 117.7(3) . . ?
C2 N1 Dy1 111.60(19) . . ?
C10 N1 Dy1 130.69(18) . . ?
C12 N2 C20 117.5(2) . . ?
C12 N2 Dy1 110.77(18) . . ?
C20 N2 Dy1 130.92(19) . . ?
C22 N3 C30 117.3(2) . . ?
C22 N3 Dy1 112.20(16) . . ?
C30 N3 Dy1 130.49(17) . . ?
C32 N4 C40 117.3(2) . . ?
C42 N5 C50 118.0(2) . . ?
C52 N6 C60 118.3(2) . . ?
O2 C1 O1 125.8(3) . . ?
O2 C1 C2 118.1(3) . . ?
O1 C1 C2 116.0(3) . . ?
N1 C2 C3 123.6(3) . . ?
N1 C2 C1 116.9(3) . . ?
C3 C2 C1 119.3(3) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4B 120.0 . . ?
C5 C4 H4B 120.0 . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 C10 118.4(3) . . ?
C6 C5 C10 118.3(3) . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 H6B 119.1 . . ?
C5 C6 H6B 119.1 . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
N1 C10 C9 119.7(3) . . ?
N1 C10 C5 121.3(3) . . ?
C9 C10 C5 119.0(3) . . ?
O4 C11 O3 125.7(3) . . ?
O4 C11 C12 117.8(3) . . ?
O3 C11 C12 116.4(2) . . ?
N2 C12 C13 123.9(3) . . ?
N2 C12 C11 116.9(2) . . ?
C13 C12 C11 119.2(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C14 C15 C16 122.6(3) . . ?
C14 C15 C20 118.4(3) . . ?
C16 C15 C20 118.9(3) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
N2 C20 C19 119.5(3) . . ?
N2 C20 C15 121.5(3) . . ?
C19 C20 C15 119.0(3) . . ?
O6 C21 O5 124.9(3) . . ?
O6 C21 C22 118.8(2) . . ?
O5 C21 C22 116.3(2) . . ?
N3 C22 C23 124.0(2) . . ?
N3 C22 C21 116.7(2) . . ?
C23 C22 C21 119.3(2) . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C26 122.3(3) . . ?
C24 C25 C30 118.2(3) . . ?
C26 C25 C30 119.5(3) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
N3 C30 C29 119.7(3) . . ?
N3 C30 C25 121.7(2) . . ?
C29 C30 C25 118.6(3) . . ?
O7 C31 O8 126.9(3) . . ?
O7 C31 C32 118.7(2) . . ?
O8 C31 C32 114.4(2) . . ?
N4 C32 C33 123.9(3) . . ?
N4 C32 C31 117.8(2) . . ?
C33 C32 C31 118.3(3) . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C40 117.4(3) . . ?
C34 C35 C36 123.6(3) . . ?
C40 C35 C36 119.0(3) . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 121.4(4) . . ?
C36 C37 H37A 119.3 . . ?
C38 C37 H37A 119.3 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
N4 C40 C35 122.5(3) . . ?
N4 C40 C39 118.5(3) . . ?
C35 C40 C39 118.9(3) . . ?
O10 C41 O9 125.6(2) . . ?
O10 C41 C42 115.6(2) . . ?
O9 C41 C42 118.8(2) . . ?
N5 C42 C43 123.7(3) . . ?
N5 C42 C41 116.7(2) . . ?
C43 C42 C41 119.6(2) . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C50 117.5(3) . . ?
C44 C45 C46 124.1(3) . . ?
C50 C45 C46 118.4(3) . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C46 C47 C48 120.9(3) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48A 119.5 . . ?
C47 C48 H48A 119.5 . . ?
C48 C49 C50 119.3(3) . . ?
C48 C49 H49A 120.3 . . ?
C50 C49 H49A 120.3 . . ?
N5 C50 C49 118.2(3) . . ?
N5 C50 C45 122.0(3) . . ?
C49 C50 C45 119.8(3) . . ?
O11 C51 O12 121.7(2) . . ?
O11 C51 C52 118.3(2) . . ?
O12 C51 C52 120.0(2) . . ?
O11 C51 Dy2 55.32(13) . . ?
O12 C51 Dy2 66.73(14) . . ?
C52 C51 Dy2 170.85(18) . . ?
N6 C52 C53 123.7(2) . . ?
N6 C52 C51 117.2(2) . . ?
C53 C52 C51 119.0(2) . . ?
C54 C53 C52 118.9(3) . . ?
C54 C53 H53A 120.5 . . ?
C52 C53 H53A 120.5 . . ?
C53 C54 C55 119.5(3) . . ?
C53 C54 H54A 120.3 . . ?
C55 C54 H54A 120.3 . . ?
C54 C55 C56 123.5(3) . . ?
C54 C55 C60 118.0(2) . . ?
C56 C55 C60 118.5(3) . . ?
C57 C56 C55 120.6(3) . . ?
C57 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C56 C57 C58 120.8(3) . . ?
C56 C57 H57A 119.6 . . ?
C58 C57 H57A 119.6 . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 H58A 119.7 . . ?
C57 C58 H58A 119.7 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
N6 C60 C59 119.1(2) . . ?
N6 C60 C55 121.4(2) . . ?
C59 C60 C55 119.5(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA N5 0.85 1.90 2.734(3) 165.8 .
O1W H1WB O4W 0.85 1.99 2.766(3) 150.4 .
O2W H2WA O5W 0.85 1.83 2.607(3) 150.8 .
O2W H2WB O9 0.85 2.06 2.815(3) 147.3 .
O3W H3WA O4 0.85 1.95 2.729(3) 151.7 .
O3W H3WB N6 0.85 1.85 2.698(3) 176.2 2_667
O4W H4WA O6 0.85 2.11 2.888(3) 151.8 2_666
O4W H4WB O2 0.85 1.98 2.780(3) 155.5 2_656
O5W H5WA N4 0.85 2.16 2.963(3) 156.4 .
O5W H5WB O6 0.85 1.92 2.764(3) 170.8 .

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.090



