# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_n160627a
_database_code_depnum_ccdc_archive 'CCDC 1505996'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H26 Dy N5 O6'
_chemical_formula_weight         727.07

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                   10.249(2)
_cell_length_b                   10.840(3)
_cell_length_c                   14.915(3)
_cell_angle_alpha                90.353(5)
_cell_angle_beta                 105.031(5)
_cell_angle_gamma                111.198(4)
_cell_volume                     1482.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3617
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.17

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   0.602
_exptl_transmission_factor_max   0.655
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.572
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.655
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9734
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6132
_reflns_number_gt                5204
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0325P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6132
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.11827(2) 0.39096(2) 0.28330(2) 0.03005(7) Uani 1 1 d . . . . .
O1 O -0.0972(3) 0.2206(3) 0.2703(2) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.2659(4) 0.2807(4) 0.4852(2) 0.0607(10) Uani 1 1 d . . . . .
H2 H 0.2943 0.3619 0.4950 0.091 Uiso 1 1 calc R U . . .
O3 O 0.1407(3) 0.2707(3) 0.1750(2) 0.0433(8) Uani 1 1 d . . . . .
O4 O 0.4883(3) 0.5138(3) 0.3862(2) 0.0539(10) Uani 1 1 d . . . . .
H4 H 0.4448 0.5424 0.4147 0.081 Uiso 1 1 calc R U . . .
O5 O 0.2535(3) 0.5247(3) 0.42065(19) 0.0360(7) Uani 1 1 d . . . . .
O6 O -0.1904(3) 0.4072(3) 0.3129(2) 0.0484(8) Uani 1 1 d . . . . .
H6 H -0.2058 0.3311 0.2930 0.073 Uiso 1 1 calc R U . . .
N1 N 0.1510(4) 0.2354(4) 0.4016(2) 0.0408(9) Uani 1 1 d . . . . .
N2 N 0.3871(3) 0.4240(3) 0.3087(2) 0.0371(9) Uani 1 1 d . . . . .
N3 N -0.0394(3) 0.4780(3) 0.3486(2) 0.0348(8) Uani 1 1 d . . . . .
N4 N -0.0520(4) 0.4292(4) 0.1375(2) 0.0380(9) Uani 1 1 d . . . . .
N5 N 0.1975(4) 0.6244(4) 0.2281(2) 0.0390(9) Uani 1 1 d . . . . .
C1 C -0.1348(5) 0.0904(4) 0.2660(3) 0.0366(10) Uani 1 1 d . . . . .
C2 C -0.2712(5) 0.0044(5) 0.2090(3) 0.0489(12) Uani 1 1 d . . . . .
H2A H -0.3360 0.0402 0.1747 0.059 Uiso 1 1 calc R U . . .
C3 C -0.3110(6) -0.1323(5) 0.2028(4) 0.0667(16) Uani 1 1 d . . . . .
H3 H -0.4018 -0.1868 0.1644 0.080 Uiso 1 1 calc R U . . .
C4 C -0.2183(7) -0.1886(6) 0.2526(5) 0.086(2) Uani 1 1 d . . . . .
H4A H -0.2448 -0.2805 0.2471 0.103 Uiso 1 1 calc R U . . .
C5 C -0.0872(7) -0.1077(5) 0.3101(4) 0.0723(17) Uani 1 1 d . . . . .
H5 H -0.0250 -0.1462 0.3441 0.087 Uiso 1 1 calc R U . . .
C6 C -0.0421(5) 0.0311(5) 0.3201(3) 0.0470(12) Uani 1 1 d . . . . .
C7 C 0.0910(5) 0.1089(5) 0.3921(3) 0.0505(13) Uani 1 1 d . . . . .
H7 H 0.1351 0.0629 0.4341 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2264(4) 0.2291(4) 0.1422(3) 0.0336(10) Uani 1 1 d . . . . .
C9 C 0.1677(5) 0.1346(4) 0.0631(3) 0.0416(11) Uani 1 1 d . . . . .
H9 H 0.0677 0.1020 0.0350 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2528(5) 0.0888(5) 0.0260(3) 0.0515(13) Uani 1 1 d . . . . .
H10 H 0.2104 0.0265 -0.0266 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4025(6) 0.1355(6) 0.0668(4) 0.0644(16) Uani 1 1 d . . . . .
H11 H 0.4608 0.1044 0.0420 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4629(5) 0.2275(5) 0.1437(3) 0.0538(14) Uani 1 1 d . . . . .
H12 H 0.5632 0.2589 0.1707 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3783(4) 0.2761(4) 0.1832(3) 0.0371(10) Uani 1 1 d . . . . .
C14 C 0.4512(4) 0.3731(4) 0.2659(3) 0.0403(11) Uani 1 1 d . . . . .
H14 H 0.5518 0.3998 0.2891 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2621(5) 0.6380(4) 0.4619(3) 0.0350(10) Uani 1 1 d . . . . .
C16 C 0.3976(5) 0.7314(5) 0.5127(3) 0.0451(12) Uani 1 1 d . . . . .
H16 H 0.4808 0.7125 0.5183 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4111(6) 0.8510(5) 0.5550(3) 0.0532(13) Uani 1 1 d . . . . .
H17 H 0.5029 0.9132 0.5857 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2882(6) 0.8782(5) 0.5516(3) 0.0546(14) Uani 1 1 d . . . . .
H18 H 0.2966 0.9573 0.5817 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1540(5) 0.7876(5) 0.5037(3) 0.0452(12) Uani 1 1 d . . . . .
H19 H 0.0716 0.8056 0.5027 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1367(5) 0.6677(4) 0.4559(3) 0.0340(10) Uani 1 1 d . . . . .
C21 C -0.0094(5) 0.5795(4) 0.4065(3) 0.0373(10) Uani 1 1 d . . . . .
H21 H -0.0867 0.5972 0.4171 0.045 Uiso 1 1 calc R U . . .
C22 C -0.1603(5) 0.3260(5) 0.0809(3) 0.0531(13) Uani 1 1 d . . . . .
H22 H -0.1676 0.2403 0.0937 0.064 Uiso 1 1 calc R U . . .
C23 C -0.2606(6) 0.3407(6) 0.0050(3) 0.0644(16) Uani 1 1 d . . . . .
H23 H -0.3339 0.2667 -0.0328 0.077 Uiso 1 1 calc R U . . .
C24 C -0.2505(6) 0.4662(7) -0.0138(4) 0.0768(19) Uani 1 1 d . . . . .
H24 H -0.3174 0.4793 -0.0645 0.092 Uiso 1 1 calc R U . . .
C25 C -0.1401(6) 0.5728(6) 0.0433(4) 0.0727(17) Uani 1 1 d . . . . .
H25 H -0.1328 0.6589 0.0318 0.087 Uiso 1 1 calc R U . . .
C26 C -0.0394(5) 0.5525(5) 0.1179(3) 0.0433(11) Uani 1 1 d . . . . .
C27 C 0.0930(5) 0.6626(4) 0.1753(3) 0.0426(11) Uani 1 1 d . . . . .
C28 C 0.1129(7) 0.7953(5) 0.1715(4) 0.0660(16) Uani 1 1 d . . . . .
H28 H 0.0372 0.8191 0.1377 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2452(8) 0.8923(6) 0.2181(4) 0.0749(18) Uani 1 1 d . . . . .
H29 H 0.2593 0.9820 0.2174 0.090 Uiso 1 1 calc R U . . .
C30 C 0.3556(7) 0.8543(5) 0.2654(4) 0.0645(16) Uani 1 1 d . . . . .
H30 H 0.4481 0.9176 0.2935 0.077 Uiso 1 1 calc R U . . .
C31 C 0.3273(5) 0.7204(5) 0.2708(3) 0.0485(12) Uani 1 1 d . . . . .
H31 H 0.4014 0.6954 0.3055 0.058 Uiso 1 1 calc R U . . .


_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 O3 2.178(3) . ?
Dy1 O1 2.269(3) . ?
Dy1 O5 2.293(2) . ?
Dy1 N1 2.492(4) . ?
Dy1 N3 2.521(3) . ?
Dy1 N4 2.552(3) . ?
Dy1 N2 2.570(3) . ?
Dy1 N5 2.574(4) . ?
O1 C1 1.318(5) . ?
O2 N1 1.412(4) . ?
O2 H2 0.8200 . ?
O3 C8 1.311(5) . ?
O4 N2 1.412(4) . ?
O4 H4 0.8200 . ?
O5 C15 1.334(4) . ?
O6 N3 1.406(4) . ?
O6 H6 0.8200 . ?
N1 C7 1.274(6) . ?
N2 C14 1.272(5) . ?
N3 C21 1.288(5) . ?
N4 C26 1.337(6) . ?
N4 C22 1.342(5) . ?
N5 C31 1.345(5) . ?
N5 C27 1.351(5) . ?
C1 C2 1.407(6) . ?
C1 C6 1.421(6) . ?
C2 C3 1.382(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.457(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(5) . ?
C8 C13 1.410(5) . ?
C9 C10 1.369(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.458(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(6) . ?
C15 C20 1.415(5) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.443(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.487(6) . ?
C27 C28 1.382(7) . ?
C28 C29 1.378(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(7) . ?
C30 H30 0.9300 . ?
C31 H31 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
O3 Dy1 O1 85.44(11) . . ?
O3 Dy1 O5 140.57(10) . . ?
O1 Dy1 O5 122.35(11) . . ?
O3 Dy1 N1 92.57(12) . . ?
O1 Dy1 N1 69.79(11) . . ?
O5 Dy1 N1 74.78(11) . . ?
O3 Dy1 N3 149.50(10) . . ?
O1 Dy1 N3 71.65(10) . . ?
O5 Dy1 N3 69.93(10) . . ?
N1 Dy1 N3 97.86(12) . . ?
O3 Dy1 N4 78.62(11) . . ?
O1 Dy1 N4 76.84(11) . . ?
O5 Dy1 N4 131.05(11) . . ?
N1 Dy1 N4 146.07(12) . . ?
N3 Dy1 N4 76.78(11) . . ?
O3 Dy1 N2 69.49(10) . . ?
O1 Dy1 N2 137.98(11) . . ?
O5 Dy1 N2 71.36(9) . . ?
N1 Dy1 N2 77.98(12) . . ?
N3 Dy1 N2 140.74(10) . . ?
N4 Dy1 N2 126.96(12) . . ?
O3 Dy1 N5 102.40(12) . . ?
O1 Dy1 N5 135.70(11) . . ?
O5 Dy1 N5 77.75(11) . . ?
N1 Dy1 N5 150.72(11) . . ?
N3 Dy1 N5 81.90(11) . . ?
N4 Dy1 N5 62.64(11) . . ?
N2 Dy1 N5 83.86(11) . . ?
C1 O1 Dy1 132.7(3) . . ?
N1 O2 H2 109.5 . . ?
C8 O3 Dy1 147.9(2) . . ?
N2 O4 H4 109.5 . . ?
C15 O5 Dy1 136.3(2) . . ?
N3 O6 H6 109.5 . . ?
C7 N1 O2 110.4(4) . . ?
C7 N1 Dy1 128.0(3) . . ?
O2 N1 Dy1 120.5(3) . . ?
C14 N2 O4 110.7(3) . . ?
C14 N2 Dy1 133.0(3) . . ?
O4 N2 Dy1 116.3(2) . . ?
C21 N3 O6 112.1(3) . . ?
C21 N3 Dy1 132.5(3) . . ?
O6 N3 Dy1 115.3(2) . . ?
C26 N4 C22 118.4(4) . . ?
C26 N4 Dy1 120.8(3) . . ?
C22 N4 Dy1 120.7(3) . . ?
C31 N5 C27 117.5(4) . . ?
C31 N5 Dy1 121.6(3) . . ?
C27 N5 Dy1 118.1(3) . . ?
O1 C1 C2 120.8(4) . . ?
O1 C1 C6 121.9(4) . . ?
C2 C1 C6 117.3(4) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 122.7(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 118.9(5) . . ?
C1 C6 C7 122.0(4) . . ?
N1 C7 C6 124.6(4) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
O3 C8 C9 120.1(4) . . ?
O3 C8 C13 122.5(3) . . ?
C9 C8 C13 117.4(4) . . ?
C10 C9 C8 122.3(4) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 122.0(4) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 119.2(4) . . ?
C12 C13 C14 118.5(4) . . ?
C8 C13 C14 122.3(4) . . ?
N2 C14 C13 124.8(4) . . ?
N2 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
O5 C15 C16 120.1(4) . . ?
O5 C15 C20 121.8(4) . . ?
C16 C15 C20 118.2(4) . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 122.1(4) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 118.5(4) . . ?
C19 C20 C21 117.8(4) . . ?
C15 C20 C21 123.7(3) . . ?
N3 C21 C20 124.1(4) . . ?
N3 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
N4 C22 C23 123.2(5) . . ?
N4 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N4 C26 C25 120.6(5) . . ?
N4 C26 C27 116.2(4) . . ?
C25 C26 C27 123.1(5) . . ?
N5 C27 C28 121.7(5) . . ?
N5 C27 C26 115.2(4) . . ?
C28 C27 C26 123.0(4) . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 118.8(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 118.8(5) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
N5 C31 C30 123.1(5) . . ?
N5 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 -143.5(3) . . . . ?
Dy1 O1 C1 C6 38.2(6) . . . . ?
O1 C1 C2 C3 179.0(5) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C5 C6 C1 -2.0(9) . . . . ?
C4 C5 C6 C7 171.9(6) . . . . ?
O1 C1 C6 C5 -178.2(5) . . . . ?
C2 C1 C6 C5 3.4(7) . . . . ?
O1 C1 C6 C7 8.2(7) . . . . ?
C2 C1 C6 C7 -170.2(5) . . . . ?
O2 N1 C7 C6 171.9(4) . . . . ?
Dy1 N1 C7 C6 -19.9(7) . . . . ?
C5 C6 C7 N1 172.3(5) . . . . ?
C1 C6 C7 N1 -14.0(8) . . . . ?
Dy1 O3 C8 C9 175.4(4) . . . . ?
Dy1 O3 C8 C13 -4.9(9) . . . . ?
O3 C8 C9 C10 179.6(5) . . . . ?
C13 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 C8 -0.2(8) . . . . ?
C11 C12 C13 C14 179.3(5) . . . . ?
O3 C8 C13 C12 -179.6(5) . . . . ?
C9 C8 C13 C12 0.1(7) . . . . ?
O3 C8 C13 C14 0.9(7) . . . . ?
C9 C8 C13 C14 -179.4(4) . . . . ?
O4 N2 C14 C13 179.7(4) . . . . ?
Dy1 N2 C14 C13 1.2(8) . . . . ?
C12 C13 C14 N2 -179.4(5) . . . . ?
C8 C13 C14 N2 0.1(8) . . . . ?
Dy1 O5 C15 C16 -142.4(4) . . . . ?
Dy1 O5 C15 C20 37.5(6) . . . . ?
O5 C15 C16 C17 178.8(5) . . . . ?
C20 C15 C16 C17 -1.2(7) . . . . ?
C15 C16 C17 C18 3.3(8) . . . . ?
C16 C17 C18 C19 -2.1(8) . . . . ?
C17 C18 C19 C20 -1.2(8) . . . . ?
C18 C19 C20 C15 3.2(7) . . . . ?
C18 C19 C20 C21 -179.3(5) . . . . ?
O5 C15 C20 C19 178.1(4) . . . . ?
C16 C15 C20 C19 -2.0(6) . . . . ?
O5 C15 C20 C21 0.7(7) . . . . ?
C16 C15 C20 C21 -179.4(4) . . . . ?
O6 N3 C21 C20 178.1(4) . . . . ?
Dy1 N3 C21 C20 -5.2(7) . . . . ?
C19 C20 C21 N3 168.8(4) . . . . ?
C15 C20 C21 N3 -13.8(7) . . . . ?
C26 N4 C22 C23 -1.5(7) . . . . ?
Dy1 N4 C22 C23 175.7(4) . . . . ?
N4 C22 C23 C24 -0.2(9) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 1.0(9) . . . . ?
C22 N4 C26 C25 3.0(7) . . . . ?
Dy1 N4 C26 C25 -174.3(4) . . . . ?
C22 N4 C26 C27 -172.3(4) . . . . ?
Dy1 N4 C26 C27 10.4(5) . . . . ?
C24 C25 C26 N4 -2.8(8) . . . . ?
C24 C25 C26 C27 172.2(5) . . . . ?
C31 N5 C27 C28 -5.8(7) . . . . ?
Dy1 N5 C27 C28 155.3(4) . . . . ?
C31 N5 C27 C26 170.7(4) . . . . ?
Dy1 N5 C27 C26 -28.1(5) . . . . ?
N4 C26 C27 N5 11.9(6) . . . . ?
C25 C26 C27 N5 -163.3(5) . . . . ?
N4 C26 C27 C28 -171.7(5) . . . . ?
C25 C26 C27 C28 13.1(8) . . . . ?
N5 C27 C28 C29 4.0(8) . . . . ?
C26 C27 C28 C29 -172.3(5) . . . . ?
C27 C28 C29 C30 1.5(9) . . . . ?
C28 C29 C30 C31 -4.8(9) . . . . ?
C27 N5 C31 C30 2.4(7) . . . . ?
Dy1 N5 C31 C30 -158.1(4) . . . . ?
C29 C30 C31 N5 3.0(8) . . . . ?

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
O2 H2 O4 0.82 2.38 2.893(4) 121.3 2_666
O2 H2 O5 0.82 2.20 2.854(5) 137.0 .
O4 H4 O5 0.82 1.93 2.630(4) 143.4 .
O6 H6 O1 0.82 1.99 2.665(4) 139.9 .
C14 H14 O6 0.93 2.54 3.435(5) 160.6 1_655
C16 H16 O2 0.93 2.58 3.491(6) 164.7 2_666
C22 H22 O1 0.93 2.58 3.055(6) 112.4 .
C31 H31 O4 0.93 2.62 3.456(6) 150.2 .

_refine_diff_density_max         1.609
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_160627a
_database_code_depnum_ccdc_archive 'CCDC 1505998'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Dy N7 O7'
_chemical_formula_weight         857.17

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.948(3)
_cell_length_b                   19.059(4)
_cell_length_c                   14.435(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.103(3)
_cell_angle_gamma                90
_cell_volume                     3593.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4506
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      25.48

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1708
_exptl_transmission_factor_min   0.650
_exptl_transmission_factor_max   0.699
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.139
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10301
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3721
_reflns_number_gt                3320
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0594P)²+8.0359P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3721
_refine_ls_number_parameters     259
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.061
_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 0.0000 0.39345(2) 0.2500 0.02945(11) Uani 1 2 d S T P . .
O1 O 0.1093(2) 0.44023(17) 0.2046(2) 0.0373(7) Uani 1 1 d . . . . .
O2 O 0.0483(3) 0.5180(2) 0.4306(4) 0.0640(11) Uani 1 1 d . . . . .
H2 H -0.0122 0.5066 0.4015 0.096 Uiso 1 1 calc R U . . .
N1 N 0.0938(3) 0.4916(2) 0.3727(3) 0.0391(9) Uani 1 1 d . . . . .
N2 N -0.1245(3) 0.2920(2) 0.2097(3) 0.0393(9) Uani 1 1 d . . . . .
N3 N -0.0541(3) 0.3293(2) 0.0760(3) 0.0416(9) Uani 1 1 d . . . . .
C1 C 0.2037(3) 0.4664(2) 0.2543(4) 0.0388(10) Uani 1 1 d . . . . .
C2 C 0.2707(4) 0.4532(3) 0.2138(5) 0.0516(13) Uani 1 1 d . . . . .
H2A H 0.2485 0.4270 0.1521 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3695(4) 0.4792(3) 0.2657(6) 0.0636(16) Uani 1 1 d . . . . .
H3 H 0.4135 0.4694 0.2389 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4038(4) 0.5189(3) 0.3551(5) 0.0634(17) Uani 1 1 d . . . . .
H4 H 0.4709 0.5353 0.3894 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3389(4) 0.5345(3) 0.3945(4) 0.0530(13) Uani 1 1 d . . . . .
H5 H 0.3616 0.5629 0.4541 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2388(3) 0.5081(2) 0.3459(4) 0.0402(10) Uani 1 1 d . . . . .
C7 C 0.1757(4) 0.5246(3) 0.3939(4) 0.0442(11) Uani 1 1 d . . . . .
H7 H 0.1962 0.5611 0.4427 0.053 Uiso 1 1 calc R U . . .
C8 C -0.1644(4) 0.2754(3) 0.2721(4) 0.0498(12) Uani 1 1 d . . . . .
H8 H -0.1626 0.3088 0.3199 0.060 Uiso 1 1 calc R U . . .
C9 C -0.2085(5) 0.2102(3) 0.2687(5) 0.0615(15) Uani 1 1 d . . . . .
H9 H -0.2352 0.2003 0.3136 0.074 Uiso 1 1 calc R U . . .
C10 C -0.2115(4) 0.1611(3) 0.1977(5) 0.0580(15) Uani 1 1 d . . . . .
H10 H -0.2400 0.1172 0.1947 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1724(4) 0.1763(3) 0.1301(4) 0.0475(12) Uani 1 1 d . . . . .
C12 C -0.1305(3) 0.2436(2) 0.1381(4) 0.0376(10) Uani 1 1 d . . . . .
C13 C -0.0934(3) 0.2634(2) 0.0672(4) 0.0393(10) Uani 1 1 d . . . . .
C14 C -0.0206(4) 0.3471(3) 0.0087(4) 0.0529(13) Uani 1 1 d . . . . .
H14 H 0.0060 0.3919 0.0136 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0235(5) 0.3022(4) -0.0680(5) 0.0666(17) Uani 1 1 d . . . . .
H15 H -0.0010 0.3174 -0.1143 0.080 Uiso 1 1 calc R U . . .
C16 C -0.0595(5) 0.2355(4) -0.0755(5) 0.0647(17) Uani 1 1 d . . . . .
H16 H -0.0593 0.2045 -0.1251 0.078 Uiso 1 1 calc R U . . .
C17 C -0.0971(4) 0.2140(3) -0.0073(4) 0.0500(13) Uani 1 1 d . . . . .
C18 C -0.1391(4) 0.1464(3) -0.0108(5) 0.0577(15) Uani 1 1 d . . . . .
H18 H -0.1411 0.1136 -0.0594 0.069 Uiso 1 1 calc R U . . .
C19 C -0.1753(5) 0.1292(3) 0.0535(5) 0.0584(15) Uani 1 1 d . . . . .
H19 H -0.2033 0.0848 0.0480 0.070 Uiso 1 1 calc R U . . .
O3 O 0.2624(9) 0.6798(7) 0.5336(10) 0.136(3) Uani 0.5 1 d D U P . .
O4 O 0.3999(10) 0.6401(7) 0.6244(12) 0.138(3) Uani 0.5 1 d D U P . .
O5 O 0.3695(10) 0.7355(7) 0.6499(11) 0.135(3) Uani 0.5 1 d D U P . .
N4 N 0.3445(10) 0.6859(7) 0.5976(12) 0.131(3) Uani 0.5 1 d D U 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 O1 2.221(3) . ?
Dy1 O1 2.221(3) 2 ?
Dy1 N1 2.488(4) 2 ?
Dy1 N1 2.488(4) . ?
Dy1 N3 2.546(4) . ?
Dy1 N3 2.546(4) 2 ?
Dy1 N2 2.546(4) 2 ?
Dy1 N2 2.547(4) . ?
O1 C1 1.331(5) . ?
O2 N1 1.402(5) . ?
O2 H2 0.8200 . ?
N1 C7 1.274(6) . ?
N2 C8 1.338(6) . ?
N2 C12 1.355(6) . ?
N3 C14 1.335(6) . ?
N3 C13 1.365(6) . ?
C1 C2 1.406(7) . ?
C1 C6 1.407(7) . ?
C2 C3 1.383(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.362(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.450(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(6) . ?
C11 C19 1.409(8) . ?
C12 C13 1.431(7) . ?
C13 C17 1.410(7) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.410(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.423(8) . ?
C18 C19 1.323(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
O3 N4 1.127(8) . ?
O4 N4 1.134(8) . ?
O5 N4 1.153(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 132.66(16) . 2 ?
O1 Dy1 N1 74.26(12) . 2 ?
O1 Dy1 N1 70.57(12) 2 2 ?
O1 Dy1 N1 70.57(12) . . ?
O1 Dy1 N1 74.25(12) 2 . ?
N1 Dy1 N1 82.42(19) 2 . ?
O1 Dy1 N3 80.10(12) . . ?
O1 Dy1 N3 123.89(12) 2 . ?
N1 Dy1 N3 81.98(13) 2 . ?
N1 Dy1 N3 149.57(13) . . ?
O1 Dy1 N3 123.89(12) . 2 ?
O1 Dy1 N3 80.10(12) 2 2 ?
N1 Dy1 N3 149.57(13) 2 2 ?
N1 Dy1 N3 81.99(13) . 2 ?
N3 Dy1 N3 122.58(18) . 2 ?
O1 Dy1 N2 79.15(12) . 2 ?
O1 Dy1 N2 142.92(12) 2 2 ?
N1 Dy1 N2 146.09(12) 2 2 ?
N1 Dy1 N2 108.19(13) . 2 ?
N3 Dy1 N2 72.96(13) . 2 ?
N3 Dy1 N2 64.13(12) 2 2 ?
O1 Dy1 N2 142.92(12) . . ?
O1 Dy1 N2 79.15(12) 2 . ?
N1 Dy1 N2 108.19(13) 2 . ?
N1 Dy1 N2 146.09(12) . . ?
N3 Dy1 N2 64.13(12) . . ?
N3 Dy1 N2 72.96(13) 2 . ?
N2 Dy1 N2 81.23(18) 2 . ?
C1 O1 Dy1 137.0(3) . . ?
N1 O2 H2 109.5 . . ?
C7 N1 O2 111.6(4) . . ?
C7 N1 Dy1 133.2(3) . . ?
O2 N1 Dy1 115.2(3) . . ?
C8 N2 C12 117.8(4) . . ?
C8 N2 Dy1 122.8(3) . . ?
C12 N2 Dy1 117.4(3) . . ?
C14 N3 C13 117.6(4) . . ?
C14 N3 Dy1 122.9(3) . . ?
C13 N3 Dy1 116.7(3) . . ?
O1 C1 C2 119.5(5) . . ?
O1 C1 C6 122.1(4) . . ?
C2 C1 C6 118.4(4) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C7 117.8(5) . . ?
C1 C6 C7 122.6(4) . . ?
N1 C7 C6 123.5(4) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N2 C8 C9 123.1(5) . . ?
N2 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C10 C9 C8 118.4(5) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 117.1(5) . . ?
C10 C11 C19 123.6(5) . . ?
C12 C11 C19 119.2(5) . . ?
N2 C12 C11 123.0(4) . . ?
N2 C12 C13 117.5(4) . . ?
C11 C12 C13 119.5(4) . . ?
N3 C13 C17 122.7(5) . . ?
N3 C13 C12 118.3(4) . . ?
C17 C13 C12 119.0(5) . . ?
N3 C14 C15 123.2(5) . . ?
N3 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C13 117.2(5) . . ?
C16 C17 C18 123.9(5) . . ?
C13 C17 C18 118.9(5) . . ?
C19 C18 C17 121.7(5) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C11 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C11 C19 H19 119.2 . . ?
O3 N4 O4 121.5(11) . . ?
O3 N4 O5 119.9(11) . . ?
O4 N4 O5 117.2(11) . . ?

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 O1 C1 C2 141.6(4) . . . . ?
Dy1 O1 C1 C6 -39.3(7) . . . . ?
O1 C1 C2 C3 -179.0(5) . . . . ?
C6 C1 C2 C3 2.0(8) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C3 C4 C5 C6 2.3(9) . . . . ?
C4 C5 C6 C1 -1.5(8) . . . . ?
C4 C5 C6 C7 177.8(5) . . . . ?
O1 C1 C6 C5 -179.7(4) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
O1 C1 C6 C7 1.0(7) . . . . ?
C2 C1 C6 C7 -179.9(5) . . . . ?
O2 N1 C7 C6 179.6(5) . . . . ?
Dy1 N1 C7 C6 -1.4(8) . . . . ?
C5 C6 C7 N1 -163.6(5) . . . . ?
C1 C6 C7 N1 15.7(8) . . . . ?
C12 N2 C8 C9 2.0(8) . . . . ?
Dy1 N2 C8 C9 -161.5(4) . . . . ?
N2 C8 C9 C10 -0.4(9) . . . . ?
C8 C9 C10 C11 -0.6(9) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C9 C10 C11 C19 -178.4(6) . . . . ?
C8 N2 C12 C11 -2.9(7) . . . . ?
Dy1 N2 C12 C11 161.6(3) . . . . ?
C8 N2 C12 C13 176.3(4) . . . . ?
Dy1 N2 C12 C13 -19.3(5) . . . . ?
C10 C11 C12 N2 1.9(7) . . . . ?
C19 C11 C12 N2 -179.8(5) . . . . ?
C10 C11 C12 C13 -177.2(5) . . . . ?
C19 C11 C12 C13 1.1(7) . . . . ?
C14 N3 C13 C17 1.7(7) . . . . ?
Dy1 N3 C13 C17 -160.0(4) . . . . ?
C14 N3 C13 C12 -179.4(5) . . . . ?
Dy1 N3 C13 C12 18.9(5) . . . . ?
N2 C12 C13 N3 0.2(6) . . . . ?
C11 C12 C13 N3 179.3(4) . . . . ?
N2 C12 C13 C17 179.1(4) . . . . ?
C11 C12 C13 C17 -1.7(7) . . . . ?
C13 N3 C14 C15 -0.3(8) . . . . ?
Dy1 N3 C14 C15 160.1(5) . . . . ?
N3 C14 C15 C16 -1.7(10) . . . . ?
C14 C15 C16 C17 2.4(10) . . . . ?
C15 C16 C17 C13 -1.1(9) . . . . ?
C15 C16 C17 C18 178.1(6) . . . . ?
N3 C13 C17 C16 -1.0(7) . . . . ?
C12 C13 C17 C16 -179.9(5) . . . . ?
N3 C13 C17 C18 179.8(4) . . . . ?
C12 C13 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C19 -178.6(6) . . . . ?
C13 C17 C18 C19 0.6(8) . . . . ?
C17 C18 C19 C11 -1.2(9) . . . . ?
C10 C11 C19 C18 178.5(6) . . . . ?
C12 C11 C19 C18 0.4(8) . . . . ?

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
O2 H2 O1 0.82 1.97 2.662(5) 141.2 2
C7 H7 O3 0.93 2.56 3.458(14) 162.2 .
C9 H9 O5 0.93 2.61 3.315(15) 132.6 5_566
C14 H14 O1 0.93 2.59 3.094(6) 114.8 .
C14 H14 O2 0.93 2.35 3.172(7) 147.4 6_565

_refine_diff_density_max         1.040
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_160520a
_database_code_depnum_ccdc_archive 'CCDC 1505997'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H39 Cl Dy N7 O7'
_chemical_formula_weight         999.79

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'
Cl Cl 0.1484 0.1585 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5337(19)
_cell_length_b                   18.459(3)
_cell_length_c                   18.405(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.693(9)
_cell_angle_gamma                90
_cell_volume                     4272.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.36

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             2012
_exptl_transmission_factor_min   0.683
_exptl_transmission_factor_max   0.729
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.872
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24592
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.623
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8817
_reflns_number_gt                7343
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0283P)²+1.3890P] 
 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         8817
_refine_ls_number_parameters     560
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.050
_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_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 0.24622(2) 0.37468(2) 0.49032(2) 0.03072(5) Uani 1 1 d . . . . .
Cl1 Cl 0.76938(9) 0.29728(6) 0.32884(7) 0.0909(3) Uani 1 1 d . . . . .
O1 O 0.09514(12) 0.42304(10) 0.40947(10) 0.0403(4) Uani 1 1 d . . . . .
O2 O 0.39834(12) 0.41903(10) 0.57636(10) 0.0411(4) Uani 1 1 d . . . . .
O3 O 0.10755(15) 0.50730(13) 0.53336(13) 0.0725(7) Uani 1 1 d . . . . .
H3 H 0.0786 0.4929 0.4883 0.109 Uiso 1 1 d R U . . .
O4 O 0.38698(15) 0.51281(13) 0.46120(13) 0.0736(7) Uani 1 1 d . . . . .
H4 H 0.4129 0.4979 0.5063 0.110 Uiso 1 1 d R U . . .
O5 O 0.6845(3) 0.12959(17) 0.4961(2) 0.1072(10) Uani 1 1 d . . . . .
H5 H 0.7132 0.1461 0.4675 0.161 Uiso 1 1 d R U . . .
O6 O 0.8900(2) 0.15999(16) 0.39619(16) 0.0979(8) Uani 1 1 d . . . . .
H6 H 0.8711 0.2016 0.3823 0.147 Uiso 1 1 d R U . . .
O7 O 0.7132(4) 0.2006(3) 0.1833(3) 0.197(2) Uani 1 1 d . U . . .
H7 H 0.7726 0.1889 0.2137 0.295 Uiso 1 1 d R U . . .
N1 N 0.28668(16) 0.48209(12) 0.42423(12) 0.0442(5) Uani 1 1 d . . . . .
N2 N 0.20752(16) 0.47521(12) 0.56679(12) 0.0440(5) Uani 1 1 d . . . . .
N3 N 0.17374(16) 0.28049(11) 0.38275(12) 0.0408(5) Uani 1 1 d . . . . .
N4 N 0.38062(16) 0.32210(13) 0.43648(12) 0.0443(5) Uani 1 1 d . . . . .
N5 N 0.11209(16) 0.31084(12) 0.53653(12) 0.0416(5) Uani 1 1 d . . . . .
N6 N 0.31912(17) 0.27056(12) 0.58606(13) 0.0446(5) Uani 1 1 d . . . . .
N7 N 0.8239(2) 0.13018(17) 0.43042(18) 0.0750(8) Uani 1 1 d . . . . .
C1 C 0.43378(19) 0.44271(14) 0.64823(14) 0.0398(6) Uani 1 1 d . . . . .
C2 C 0.5381(2) 0.42567(17) 0.69933(16) 0.0527(7) Uani 1 1 d . . . . .
H2 H 0.5813 0.3974 0.6814 0.063 Uiso 1 1 calc R U . . .
C3 C 0.5770(2) 0.4504(2) 0.77584(18) 0.0651(9) Uani 1 1 d . . . . .
H3A H 0.6460 0.4386 0.8084 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5155(3) 0.49199(19) 0.80419(18) 0.0652(9) Uani 1 1 d . . . . .
H4A H 0.5421 0.5073 0.8560 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4145(3) 0.51099(17) 0.75587(16) 0.0571(8) Uani 1 1 d . . . . .
H5A H 0.3735 0.5405 0.7746 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3724(2) 0.48587(14) 0.67778(15) 0.0420(6) Uani 1 1 d . . . . .
C7 C 0.2644(2) 0.50772(15) 0.63089(16) 0.0469(6) Uani 1 1 d . . . . .
H7A H 0.2349 0.5467 0.6477 0.056 Uiso 1 1 calc R U . . .
C8 C 0.06009(19) 0.45168(14) 0.33869(14) 0.0389(6) Uani 1 1 d . . . . .
C9 C -0.0443(2) 0.43752(17) 0.28685(17) 0.0531(7) Uani 1 1 d . . . . .
H9 H -0.0880 0.4073 0.3022 0.064 Uiso 1 1 calc R U . . .
C10 C -0.0824(2) 0.4684(2) 0.21300(18) 0.0649(9) Uani 1 1 d . . . . .
H10 H -0.1515 0.4585 0.1793 0.078 Uiso 1 1 calc R U . . .
C11 C -0.0196(3) 0.51355(19) 0.18867(18) 0.0650(9) Uani 1 1 d . . . . .
H11 H -0.0461 0.5336 0.1388 0.078 Uiso 1 1 calc R U . . .
C12 C 0.0821(2) 0.52869(16) 0.23821(16) 0.0553(7) Uani 1 1 d . . . . .
H12 H 0.1240 0.5599 0.2222 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1236(2) 0.49734(14) 0.31328(14) 0.0411(6) Uani 1 1 d . . . . .
C14 C 0.2318(2) 0.51631(15) 0.36241(16) 0.0483(7) Uani 1 1 d . . . . .
H14 H 0.2629 0.5558 0.3479 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0712(2) 0.26254(16) 0.35291(16) 0.0509(7) Uani 1 1 d . . . . .
H15 H 0.0251 0.2859 0.3722 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0289(3) 0.21067(18) 0.29438(18) 0.0623(8) Uani 1 1 d . . . . .
H16 H -0.0436 0.2007 0.2747 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0948(3) 0.17537(17) 0.26686(17) 0.0616(8) Uani 1 1 d . . . . .
H17 H 0.0683 0.1394 0.2292 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2028(3) 0.19258(14) 0.29472(15) 0.0513(7) Uani 1 1 d . . . . .
C19 C 0.2395(2) 0.24651(13) 0.35352(14) 0.0403(6) Uani 1 1 d . . . . .
C20 C 0.3486(2) 0.26829(14) 0.38163(15) 0.0431(6) Uani 1 1 d . . . . .
C21 C 0.4807(2) 0.34401(19) 0.45974(19) 0.0606(8) Uani 1 1 d . . . . .
H21 H 0.5035 0.3801 0.4976 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5541(2) 0.3153(2) 0.4299(2) 0.0728(10) Uani 1 1 d . . . . .
H22 H 0.6230 0.3334 0.4461 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5228(3) 0.2605(2) 0.3770(2) 0.0728(10) Uani 1 1 d . . . . .
H23 H 0.5711 0.2401 0.3578 0.087 Uiso 1 1 calc R U . . .
C24 C 0.4188(2) 0.23485(17) 0.35140(17) 0.0567(8) Uani 1 1 d . . . . .
C25 C 0.3792(3) 0.17829(18) 0.29400(19) 0.0677(9) Uani 1 1 d . . . . .
H25 H 0.4257 0.1549 0.2751 0.081 Uiso 1 1 calc R U . . .
C26 C 0.2772(3) 0.15889(17) 0.26747(18) 0.0644(9) Uani 1 1 d . . . . .
H26 H 0.2539 0.1224 0.2302 0.077 Uiso 1 1 calc R U . . .
C27 C 0.0105(2) 0.33044(18) 0.51338(17) 0.0535(7) Uani 1 1 d . . . . .
H27 H -0.0125 0.3697 0.4797 0.064 Uiso 1 1 calc R U . . .
C28 C -0.0633(2) 0.2947(2) 0.5374(2) 0.0708(10) Uani 1 1 d . . . . .
H28 H -0.1337 0.3101 0.5200 0.085 Uiso 1 1 calc R U . . .
C29 C -0.0302(3) 0.2370(2) 0.5867(2) 0.0713(10) Uani 1 1 d . . . . .
H29 H -0.0786 0.2127 0.6031 0.086 Uiso 1 1 calc R U . . .
C30 C 0.0750(3) 0.21408(17) 0.61276(17) 0.0566(8) Uani 1 1 d . . . . .
C31 C 0.1160(3) 0.15562(18) 0.6668(2) 0.0697(10) Uani 1 1 d . . . . .
H31 H 0.0697 0.1294 0.6836 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2183(3) 0.13796(17) 0.6935(2) 0.0709(10) Uani 1 1 d . . . . .
H32 H 0.2427 0.1004 0.7294 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2914(3) 0.17582(15) 0.66775(17) 0.0571(8) Uani 1 1 d . . . . .
C34 C 0.4001(3) 0.16081(18) 0.6960(2) 0.0706(9) Uani 1 1 d . . . . .
H34 H 0.4274 0.1241 0.7325 0.085 Uiso 1 1 calc R U . . .
C35 C 0.4657(3) 0.19944(19) 0.6707(2) 0.0717(10) Uani 1 1 d . . . . .
H35 H 0.5384 0.1901 0.6898 0.086 Uiso 1 1 calc R U . . .
C36 C 0.4221(2) 0.25378(17) 0.61495(18) 0.0582(8) Uani 1 1 d . . . . .
H36 H 0.4676 0.2796 0.5971 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2543(2) 0.23272(14) 0.61305(15) 0.0436(6) Uani 1 1 d . . . . .
C38 C 0.1445(2) 0.25302(14) 0.58609(15) 0.0436(6) Uani 1 1 d . . . . .
C39 C 0.7026(3) 0.0579(2) 0.5049(2) 0.0797(11) Uani 1 1 d . . . . .
C40 C 0.6437(3) 0.0176(3) 0.5383(2) 0.1029(16) Uani 1 1 d . . . . .
H40 H 0.5942 0.0403 0.5548 0.123 Uiso 1 1 calc R U . . .
C41 C 0.6591(5) -0.0555(4) 0.5468(3) 0.128(2) Uani 1 1 d . . . . .
H41 H 0.6197 -0.0824 0.5693 0.154 Uiso 1 1 calc R U . . .
C42 C 0.7297(6) -0.0895(3) 0.5234(3) 0.128(2) Uani 1 1 d . . . . .
H42 H 0.7371 -0.1395 0.5285 0.153 Uiso 1 1 calc R U . . .
C43 C 0.7916(4) -0.0509(2) 0.4917(2) 0.0938(13) Uani 1 1 d . . . . .
H43 H 0.8421 -0.0747 0.4771 0.113 Uiso 1 1 calc R U . . .
C44 C 0.7781(3) 0.0235(2) 0.48164(17) 0.0670(9) Uani 1 1 d . . . . .
C45 C 0.8417(3) 0.0633(2) 0.44657(19) 0.0723(10) Uani 1 1 d . . . . .
H45 H 0.8957 0.0398 0.4359 0.087 Uiso 1 1 calc R U . . .
C46 C 0.7241(5) 0.2468(4) 0.1337(4) 0.172(3) Uani 1 1 d . U . . .
H46A H 0.6572 0.2702 0.1065 0.258 Uiso 1 1 calc R U . . .
H46B H 0.7468 0.2220 0.0968 0.258 Uiso 1 1 calc R U . . .
H46C H 0.7762 0.2824 0.1611 0.258 Uiso 1 1 calc R U . . .


_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 2.2232(16) . ?
Dy1 O2 2.2375(16) . ?
Dy1 N1 2.491(2) . ?
Dy1 N2 2.499(2) . ?
Dy1 N3 2.544(2) . ?
Dy1 N6 2.547(2) . ?
Dy1 N5 2.559(2) . ?
Dy1 N4 2.562(2) . ?
O1 C8 1.321(3) . ?
O2 C1 1.304(3) . ?
O3 N2 1.395(3) . ?
O3 H3 0.8200 . ?
O4 N1 1.394(3) . ?
O4 H4 0.8200 . ?
O5 C39 1.344(4) . ?
O5 H5 0.8200 . ?
O6 N7 1.385(4) . ?
O6 H6 0.8200 . ?
O7 C46 1.296(7) . ?
O7 H7 0.8200 . ?
N1 C14 1.273(3) . ?
N2 C7 1.294(3) . ?
N3 C15 1.332(3) . ?
N3 C19 1.353(3) . ?
N4 C21 1.325(3) . ?
N4 C20 1.368(3) . ?
N5 C27 1.330(3) . ?
N5 C38 1.367(3) . ?
N6 C36 1.331(3) . ?
N6 C37 1.351(3) . ?
N7 C45 1.272(4) . ?
C1 C6 1.398(4) . ?
C1 C2 1.412(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.414(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.453(4) . ?
C7 H7A 0.9300 . ?
C8 C13 1.402(4) . ?
C8 C9 1.407(3) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.451(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.345(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(4) . ?
C18 C26 1.423(4) . ?
C19 C20 1.430(4) . ?
C20 C24 1.409(4) . ?
C21 C22 1.405(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.440(5) . ?
C25 C26 1.333(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.397(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9300 . ?
C30 C38 1.409(4) . ?
C30 C31 1.433(5) . ?
C31 C32 1.328(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.428(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(5) . ?
C33 C37 1.413(4) . ?
C34 C35 1.351(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.400(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.432(4) . ?
C39 C40 1.390(5) . ?
C39 C44 1.397(6) . ?
C40 C41 1.367(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.340(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.382(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.452(5) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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 O2 134.82(7) . . ?
O1 Dy1 N1 70.57(6) . . ?
O2 Dy1 N1 75.14(6) . . ?
O1 Dy1 N2 75.31(6) . . ?
O2 Dy1 N2 70.07(6) . . ?
N1 Dy1 N2 79.26(9) . . ?
O1 Dy1 N3 76.04(7) . . ?
O2 Dy1 N3 142.21(6) . . ?
N1 Dy1 N3 104.79(7) . . ?
N2 Dy1 N3 147.70(7) . . ?
O1 Dy1 N6 142.31(7) . . ?
O2 Dy1 N6 76.50(7) . . ?
N1 Dy1 N6 147.11(7) . . ?
N2 Dy1 N6 106.19(7) . . ?
N3 Dy1 N6 87.83(7) . . ?
O1 Dy1 N5 79.48(7) . . ?
O2 Dy1 N5 120.89(6) . . ?
N1 Dy1 N5 147.13(7) . . ?
N2 Dy1 N5 80.36(7) . . ?
N3 Dy1 N5 80.04(7) . . ?
N6 Dy1 N5 64.12(7) . . ?
O1 Dy1 N4 120.13(7) . . ?
O2 Dy1 N4 79.24(7) . . ?
N1 Dy1 N4 78.29(7) . . ?
N2 Dy1 N4 145.66(7) . . ?
N3 Dy1 N4 64.19(7) . . ?
N6 Dy1 N4 80.38(7) . . ?
N5 Dy1 N4 130.26(8) . . ?
C8 O1 Dy1 136.64(15) . . ?
C1 O2 Dy1 137.53(15) . . ?
N2 O3 H3 109.4 . . ?
N1 O4 H4 109.4 . . ?
C39 O5 H5 109.5 . . ?
N7 O6 H6 109.6 . . ?
C46 O7 H7 108.4 . . ?
C14 N1 O4 112.1(2) . . ?
C14 N1 Dy1 132.12(18) . . ?
O4 N1 Dy1 115.81(14) . . ?
C7 N2 O3 111.0(2) . . ?
C7 N2 Dy1 132.87(18) . . ?
O3 N2 Dy1 115.98(14) . . ?
C15 N3 C19 117.3(2) . . ?
C15 N3 Dy1 122.30(17) . . ?
C19 N3 Dy1 120.35(16) . . ?
C21 N4 C20 117.9(2) . . ?
C21 N4 Dy1 123.16(19) . . ?
C20 N4 Dy1 118.96(16) . . ?
C27 N5 C38 117.7(2) . . ?
C27 N5 Dy1 122.99(19) . . ?
C38 N5 Dy1 119.29(16) . . ?
C36 N6 C37 117.3(2) . . ?
C36 N6 Dy1 122.17(19) . . ?
C37 N6 Dy1 120.42(17) . . ?
C45 N7 O6 113.1(3) . . ?
O2 C1 C6 122.4(2) . . ?
O2 C1 C2 120.2(3) . . ?
C6 C1 C2 117.3(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 C7 122.6(2) . . ?
C5 C6 C7 116.8(3) . . ?
N2 C7 C6 122.8(3) . . ?
N2 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
O1 C8 C13 121.9(2) . . ?
O1 C8 C9 119.9(2) . . ?
C13 C8 C9 118.1(2) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.1(2) . . ?
C8 C13 C14 122.6(2) . . ?
C12 C13 C14 117.2(3) . . ?
N1 C14 C13 123.9(3) . . ?
N1 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
N3 C15 C16 123.8(3) . . ?
N3 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 117.7(3) . . ?
C17 C18 C26 123.5(3) . . ?
C19 C18 C26 118.8(3) . . ?
N3 C19 C18 122.1(3) . . ?
N3 C19 C20 118.0(2) . . ?
C18 C19 C20 119.8(2) . . ?
N4 C20 C24 122.3(3) . . ?
N4 C20 C19 118.3(2) . . ?
C24 C20 C19 119.4(3) . . ?
N4 C21 C22 123.0(3) . . ?
N4 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C20 117.5(3) . . ?
C23 C24 C25 123.4(3) . . ?
C20 C24 C25 119.0(3) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C18 121.7(3) . . ?
C25 C26 H26 119.1 . . ?
C18 C26 H26 119.1 . . ?
N5 C27 C28 123.0(3) . . ?
N5 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 118.8(3) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C38 117.1(3) . . ?
C29 C30 C31 123.5(3) . . ?
C38 C30 C31 119.3(3) . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C37 117.5(3) . . ?
C34 C33 C32 122.9(3) . . ?
C37 C33 C32 119.6(3) . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N6 C36 C35 123.7(3) . . ?
N6 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
N6 C37 C33 122.6(3) . . ?
N6 C37 C38 118.0(2) . . ?
C33 C37 C38 119.4(3) . . ?
N5 C38 C30 122.7(3) . . ?
N5 C38 C37 118.2(2) . . ?
C30 C38 C37 119.2(3) . . ?
O5 C39 C40 118.0(5) . . ?
O5 C39 C44 122.2(4) . . ?
C40 C39 C44 119.8(5) . . ?
C41 C40 C39 119.4(5) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 121.5(6) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 120.7(6) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 119.6(6) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 119.0(4) . . ?
C43 C44 C45 119.2(4) . . ?
C39 C44 C45 121.8(4) . . ?
N7 C45 C44 120.1(4) . . ?
N7 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
O7 C46 H46A 109.5 . . ?
O7 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O7 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C1 C6 -40.1(4) . . . . ?
Dy1 O2 C1 C2 140.5(2) . . . . ?
O2 C1 C2 C3 180.0(3) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
O2 C1 C6 C5 -179.3(2) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
O2 C1 C6 C7 0.0(4) . . . . ?
C2 C1 C6 C7 179.4(2) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C4 C5 C6 C7 179.2(3) . . . . ?
O3 N2 C7 C6 -179.6(2) . . . . ?
Dy1 N2 C7 C6 -4.1(4) . . . . ?
C1 C6 C7 N2 18.3(4) . . . . ?
C5 C6 C7 N2 -162.4(3) . . . . ?
Dy1 O1 C8 C13 -40.2(4) . . . . ?
Dy1 O1 C8 C9 140.8(2) . . . . ?
O1 C8 C9 C10 178.8(3) . . . . ?
C13 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
O1 C8 C13 C12 -177.9(2) . . . . ?
C9 C8 C13 C12 1.1(4) . . . . ?
O1 C8 C13 C14 0.1(4) . . . . ?
C9 C8 C13 C14 179.1(3) . . . . ?
C11 C12 C13 C8 -1.6(4) . . . . ?
C11 C12 C13 C14 -179.7(3) . . . . ?
O4 N1 C14 C13 -178.6(3) . . . . ?
Dy1 N1 C14 C13 0.0(4) . . . . ?
C8 C13 C14 N1 16.4(4) . . . . ?
C12 C13 C14 N1 -165.5(3) . . . . ?
C19 N3 C15 C16 0.7(4) . . . . ?
Dy1 N3 C15 C16 -179.4(2) . . . . ?
N3 C15 C16 C17 1.2(5) . . . . ?
C15 C16 C17 C18 -2.3(5) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C16 C17 C18 C26 -178.6(3) . . . . ?
C15 N3 C19 C18 -1.4(4) . . . . ?
Dy1 N3 C19 C18 178.63(18) . . . . ?
C15 N3 C19 C20 176.3(2) . . . . ?
Dy1 N3 C19 C20 -3.6(3) . . . . ?
C17 C18 C19 N3 0.4(4) . . . . ?
C26 C18 C19 N3 -179.5(2) . . . . ?
C17 C18 C19 C20 -177.3(2) . . . . ?
C26 C18 C19 C20 2.8(4) . . . . ?
C21 N4 C20 C24 1.7(4) . . . . ?
Dy1 N4 C20 C24 -177.62(19) . . . . ?
C21 N4 C20 C19 -177.2(3) . . . . ?
Dy1 N4 C20 C19 3.4(3) . . . . ?
N3 C19 C20 N4 0.1(3) . . . . ?
C18 C19 C20 N4 177.9(2) . . . . ?
N3 C19 C20 C24 -178.9(2) . . . . ?
C18 C19 C20 C24 -1.1(4) . . . . ?
C20 N4 C21 C22 0.9(5) . . . . ?
Dy1 N4 C21 C22 -179.7(2) . . . . ?
N4 C21 C22 C23 -2.7(5) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C22 C23 C24 C20 0.7(5) . . . . ?
C22 C23 C24 C25 178.3(3) . . . . ?
N4 C20 C24 C23 -2.6(4) . . . . ?
C19 C20 C24 C23 176.4(3) . . . . ?
N4 C20 C24 C25 179.7(3) . . . . ?
C19 C20 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 -175.4(3) . . . . ?
C20 C24 C25 C26 2.1(5) . . . . ?
C24 C25 C26 C18 -0.4(5) . . . . ?
C17 C18 C26 C25 178.1(3) . . . . ?
C19 C18 C26 C25 -2.1(4) . . . . ?
C38 N5 C27 C28 0.0(4) . . . . ?
Dy1 N5 C27 C28 178.7(2) . . . . ?
N5 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C38 0.1(5) . . . . ?
C28 C29 C30 C31 177.6(3) . . . . ?
C29 C30 C31 C32 -176.3(3) . . . . ?
C38 C30 C31 C32 1.2(5) . . . . ?
C30 C31 C32 C33 -1.4(5) . . . . ?
C31 C32 C33 C34 177.8(3) . . . . ?
C31 C32 C33 C37 -0.1(5) . . . . ?
C37 C33 C34 C35 -0.7(5) . . . . ?
C32 C33 C34 C35 -178.7(3) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C37 N6 C36 C35 0.4(5) . . . . ?
Dy1 N6 C36 C35 176.6(3) . . . . ?
C34 C35 C36 N6 1.0(5) . . . . ?
C36 N6 C37 C33 -2.0(4) . . . . ?
Dy1 N6 C37 C33 -178.29(19) . . . . ?
C36 N6 C37 C38 176.3(3) . . . . ?
Dy1 N6 C37 C38 0.1(3) . . . . ?
C34 C33 C37 N6 2.2(4) . . . . ?
C32 C33 C37 N6 -179.8(3) . . . . ?
C34 C33 C37 C38 -176.1(3) . . . . ?
C32 C33 C37 C38 1.9(4) . . . . ?
C27 N5 C38 C30 0.2(4) . . . . ?
Dy1 N5 C38 C30 -178.58(19) . . . . ?
C27 N5 C38 C37 -178.3(2) . . . . ?
Dy1 N5 C38 C37 2.9(3) . . . . ?
C29 C30 C38 N5 -0.3(4) . . . . ?
C31 C30 C38 N5 -177.9(3) . . . . ?
C29 C30 C38 C37 178.3(3) . . . . ?
C31 C30 C38 C37 0.6(4) . . . . ?
N6 C37 C38 N5 -2.0(4) . . . . ?
C33 C37 C38 N5 176.4(2) . . . . ?
N6 C37 C38 C30 179.5(2) . . . . ?
C33 C37 C38 C30 -2.1(4) . . . . ?
O5 C39 C40 C41 178.9(4) . . . . ?
C44 C39 C40 C41 -1.1(6) . . . . ?
C39 C40 C41 C42 -0.2(7) . . . . ?
C40 C41 C42 C43 1.8(8) . . . . ?
C41 C42 C43 C44 -2.1(7) . . . . ?
C42 C43 C44 C39 0.8(5) . . . . ?
C42 C43 C44 C45 -178.5(3) . . . . ?
O5 C39 C44 C43 -179.3(3) . . . . ?
C40 C39 C44 C43 0.8(5) . . . . ?
O5 C39 C44 C45 0.0(5) . . . . ?
C40 C39 C44 C45 -179.9(3) . . . . ?
O6 N7 C45 C44 -179.0(3) . . . . ?
C43 C44 C45 N7 173.6(3) . . . . ?
C39 C44 C45 N7 -5.6(5) . . . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-2

