# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2020902'
loop_
_audit_author_name
_audit_author_address
'Ana M. Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 Ho2 N8 O6, 2(C5 H5 N)'
_chemical_formula_sum            'C64 H76 Ho2 N10 O6'
_chemical_formula_weight         1411.20

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'
Ho Ho -0.2175 4.6783 '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                   9.8904(11)
_cell_length_b                   12.7769(15)
_cell_length_c                   13.6362(17)
_cell_angle_alpha                64.096(3)
_cell_angle_beta                 76.914(4)
_cell_angle_gamma                67.662(3)
_cell_volume                     1430.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8969
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.809
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4744
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 Additional spherical absorption correction applied with mu*r =  0.2000
 3lambda correction factor = 0.00150'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31962
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         25.350
_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             5220
_reflns_number_gt                4029
_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 APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        'BRUKER APEX3'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+39.2477P] 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         5220
_refine_ls_number_parameters     370
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_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
Ho1 Ho 0.05240(6) 0.45066(5) 0.87490(5) 0.02353(18) Uani 1 1 d . . . . .
N11 N -0.1596(9) 0.5334(8) 0.7605(7) 0.021(2) Uani 1 1 d . . . . .
H11 H -0.136727 0.598669 0.691033 0.025 Uiso 1 1 d R U . . .
N12 N 0.0808(10) 0.3038(9) 0.7849(8) 0.027(2) Uani 1 1 d . . . . .
N13 N 0.3196(10) 0.3125(9) 0.8689(8) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.313455 0.278790 0.931117 0.034 Uiso 1 1 d R U . . .
N14 N 0.2221(9) 0.5636(8) 0.8589(8) 0.022(2) Uani 1 1 d . . . . .
H14 H 0.187494 0.590411 0.906815 0.027 Uiso 1 1 d R U . . .
O11 O -0.1079(8) 0.5993(7) 0.9377(6) 0.0226(17) Uani 1 1 d . . . . .
O12 O -0.0884(8) 0.3306(7) 0.9811(6) 0.0251(18) Uani 1 1 d . . . . .
O13 O 0.1022(8) 0.5517(8) 0.6966(6) 0.0307(19) Uani 1 1 d . . . . .
C100 C -0.1989(11) 0.7063(10) 0.8740(9) 0.021(2) Uani 1 1 d . U . . .
C101 C -0.1983(11) 0.8200(9) 0.8688(9) 0.022(2) Uani 1 1 d . . . . .
H101 H -0.132511 0.819709 0.910068 0.027 Uiso 1 1 calc R U . . .
C102 C -0.2913(12) 0.9303(11) 0.8051(11) 0.032(3) Uani 1 1 d . . . . .
H102 H -0.287075 1.004520 0.802382 0.039 Uiso 1 1 calc R U . . .
C103 C -0.3922(13) 0.9358(11) 0.7439(10) 0.031(3) Uani 1 1 d . . . . .
H103 H -0.458343 1.011935 0.701737 0.037 Uiso 1 1 calc R U . . .
C104 C -0.3911(12) 0.8245(11) 0.7479(9) 0.026(3) Uani 1 1 d . . . . .
H104 H -0.458324 0.826155 0.706830 0.031 Uiso 1 1 calc R U . . .
C105 C -0.2974(11) 0.7122(10) 0.8084(9) 0.023(2) Uani 1 1 d . . . . .
C106 C -0.3017(11) 0.5963(10) 0.8081(10) 0.025(3) Uani 1 1 d . . . . .
H10A H -0.320939 0.540750 0.883891 0.030 Uiso 1 1 calc R U . . .
H10B H -0.382275 0.615955 0.764770 0.030 Uiso 1 1 calc R U . . .
C107 C 0.0665(12) 0.1806(10) 0.8635(10) 0.026(3) Uani 1 1 d . . . . .
H10C H 0.095827 0.125976 0.823350 0.031 Uiso 1 1 calc R U . . .
H10D H 0.136292 0.144087 0.920564 0.031 Uiso 1 1 calc R U . . .
C108 C -0.0843(12) 0.1834(10) 0.9187(9) 0.024(2) Uani 1 1 d . . . . .
C109 C -0.1532(12) 0.1107(10) 0.9116(9) 0.025(3) Uani 1 1 d . . . . .
H109 H -0.106190 0.061348 0.870176 0.030 Uiso 1 1 calc R U . . .
C110 C -0.2905(12) 0.1097(10) 0.9646(10) 0.028(3) Uani 1 1 d . . . . .
H110 H -0.336573 0.058830 0.960549 0.034 Uiso 1 1 calc R U . . .
C111 C -0.3595(12) 0.1829(10) 1.0231(10) 0.024(2) Uani 1 1 d . . . . .
H111 H -0.452947 0.181472 1.060139 0.029 Uiso 1 1 calc R U . . .
C112 C -0.2937(12) 0.2592(10) 1.0287(9) 0.026(3) Uani 1 1 d . . . . .
H112 H -0.343390 0.310732 1.067820 0.032 Uiso 1 1 calc R U . . .
C113 C -0.1523(12) 0.2599(10) 0.9758(9) 0.025(3) Uani 1 1 d . . . . .
C114 C -0.1726(12) 0.4411(10) 0.7275(10) 0.025(2) Uani 1 1 d . U . . .
H11A H -0.233038 0.483741 0.663892 0.030 Uiso 1 1 calc R U . . .
H11B H -0.222244 0.387038 0.788367 0.030 Uiso 1 1 calc R U . . .
C115 C -0.0226(13) 0.3642(11) 0.6978(9) 0.028(3) Uani 1 1 d . . . . .
H11C H -0.034328 0.300162 0.681146 0.033 Uiso 1 1 calc R U . . .
H11D H 0.020340 0.417365 0.630718 0.033 Uiso 1 1 calc R U . . .
C116 C 0.2342(12) 0.2772(11) 0.7335(10) 0.027(3) Uani 1 1 d . . . . .
H11E H 0.246156 0.353799 0.673988 0.032 Uiso 1 1 calc R U . . .
H11F H 0.251519 0.217199 0.700867 0.032 Uiso 1 1 calc R U . . .
C117 C 0.3482(13) 0.2258(10) 0.8164(10) 0.028(3) Uani 1 1 d . . . . .
H11G H 0.343144 0.145354 0.872611 0.033 Uiso 1 1 calc R U . . .
H11H H 0.447783 0.213355 0.778923 0.033 Uiso 1 1 calc R U . . .
C119 C 0.4123(11) 0.3921(11) 0.8189(10) 0.025(3) Uani 1 1 d . . . . .
H11I H 0.398030 0.437041 0.739715 0.030 Uiso 1 1 calc R U . . .
H11J H 0.516594 0.340914 0.827291 0.030 Uiso 1 1 calc R U . . .
C120 C 0.3746(12) 0.4839(11) 0.8721(11) 0.031(3) Uani 1 1 d . . . . .
H12A H 0.390911 0.438770 0.950900 0.037 Uiso 1 1 calc R U . . .
H12B H 0.440243 0.534742 0.838456 0.037 Uiso 1 1 calc R U . . .
C121 C 0.2016(14) 0.6836(10) 0.7643(9) 0.027(3) Uani 1 1 d . . . . .
H12C H 0.096003 0.731808 0.763037 0.033 Uiso 1 1 calc R U . . .
H12D H 0.254067 0.729585 0.775217 0.033 Uiso 1 1 calc R U . . .
C122 C 0.2538(13) 0.6742(11) 0.6567(9) 0.028(3) Uani 1 1 d . . . . .
C123 C 0.3537(13) 0.7299(11) 0.5844(10) 0.033(3) Uani 1 1 d . . . . .
H123 H 0.391372 0.775001 0.604999 0.039 Uiso 1 1 calc R U . . .
C124 C 0.4002(15) 0.7219(13) 0.4838(11) 0.042(3) Uani 1 1 d . . . . .
H124 H 0.468750 0.760532 0.435746 0.050 Uiso 1 1 calc R U . . .
C125 C 0.3428(15) 0.6544(13) 0.4542(11) 0.044(4) Uani 1 1 d . . . . .
H125 H 0.371877 0.648345 0.385000 0.053 Uiso 1 1 calc R U . . .
C126 C 0.2442(14) 0.5972(12) 0.5258(10) 0.034(3) Uani 1 1 d . . . . .
H126 H 0.207806 0.551091 0.505495 0.041 Uiso 1 1 calc R U . . .
C127 C 0.1977(13) 0.6062(12) 0.6268(10) 0.032(3) Uani 1 1 d . . . . .
N1S N 0.2878(14) 0.0460(13) 0.6205(11) 0.057(3) Uani 1 1 d . . . . .
C1S C 0.1890(18) -0.0035(13) 0.6882(11) 0.046(4) Uani 1 1 d . . . . .
H1S H 0.212449 -0.056133 0.761400 0.055 Uiso 1 1 calc R U . . .
C2S C 0.0546(18) 0.0171(13) 0.6585(12) 0.050(4) Uani 1 1 d . . . . .
H2S H -0.010882 -0.022767 0.709809 0.060 Uiso 1 1 calc R U . . .
C3S C 0.0149(16) 0.0959(14) 0.5538(12) 0.047(4) Uani 1 1 d . . . . .
H3S H -0.078981 0.113726 0.532464 0.057 Uiso 1 1 calc R U . . .
C4S C 0.1167(17) 0.1484(16) 0.4804(13) 0.060(5) Uani 1 1 d . . . . .
H4S H 0.095835 0.201106 0.406739 0.072 Uiso 1 1 calc R U . . .
C5S C 0.2496(18) 0.1213(18) 0.5183(13) 0.066(5) Uani 1 1 d . . . . .
H5S H 0.318245 0.158533 0.468676 0.079 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
Ho1 O13 2.241(8) . ?
Ho1 O12 2.271(7) . ?
Ho1 O11 2.318(7) . ?
Ho1 O11 2.487(7) 2_567 ?
Ho1 N11 2.511(8) . ?
Ho1 N14 2.520(8) . ?
Ho1 N12 2.561(9) . ?
Ho1 N13 2.567(9) . ?
Ho1 Ho1 3.9332(12) 2_567 ?
N11 C114 1.487(13) . ?
N11 C106 1.492(14) . ?
N11 H11 1.0000 . ?
N12 C115 1.484(15) . ?
N12 C116 1.498(14) . ?
N12 C107 1.507(14) . ?
N13 C119 1.469(13) . ?
N13 C117 1.478(14) . ?
N13 H13 0.7656 . ?
N14 C120 1.462(14) . ?
N14 C121 1.487(14) . ?
N14 H14 0.8158 . ?
O11 C100 1.347(13) . ?
O12 C113 1.317(12) . ?
O13 C127 1.340(13) . ?
C100 C101 1.425(14) . ?
C100 C105 1.427(14) . ?
C101 C102 1.376(16) . ?
C101 H101 0.9500 . ?
C102 C103 1.402(17) . ?
C102 H102 0.9500 . ?
C103 C104 1.396(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.378(16) . ?
C104 H104 0.9500 . ?
C105 C106 1.500(15) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.506(14) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.388(14) . ?
C108 C113 1.394(16) . ?
C109 C110 1.388(15) . ?
C109 H109 0.9500 . ?
C110 C111 1.378(15) . ?
C110 H110 0.9500 . ?
C111 C112 1.396(14) . ?
C111 H111 0.9500 . ?
C112 C113 1.422(15) . ?
C112 H112 0.9500 . ?
C114 C115 1.516(16) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 C117 1.531(16) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C119 C120 1.527(15) . ?
C119 H11I 0.9900 . ?
C119 H11J 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.482(15) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.391(15) . ?
C122 C127 1.417(15) . ?
C123 C124 1.380(18) . ?
C123 H123 0.9500 . ?
C124 C125 1.418(17) . ?
C124 H124 0.9500 . ?
C125 C126 1.388(17) . ?
C125 H125 0.9500 . ?
C126 C127 1.390(17) . ?
C126 H126 0.9500 . ?
N1S C1S 1.325(19) . ?
N1S C5S 1.34(2) . ?
C1S C2S 1.37(2) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.38(2) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.392(19) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.39(2) . ?
C4S H4S 0.9500 . ?
C5S H5S 0.9500 . ?

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
O13 Ho1 O12 138.1(3) . . ?
O13 Ho1 O11 105.6(3) . . ?
O12 Ho1 O11 86.8(3) . . ?
O13 Ho1 O11 144.1(2) . 2_567 ?
O12 Ho1 O11 77.8(2) . 2_567 ?
O11 Ho1 O11 70.2(3) . 2_567 ?
O13 Ho1 N11 66.2(3) . . ?
O12 Ho1 N11 77.7(3) . . ?
O11 Ho1 N11 79.1(3) . . ?
O11 Ho1 N11 141.4(3) 2_567 . ?
O13 Ho1 N14 72.4(3) . . ?
O12 Ho1 N14 149.5(3) . . ?
O11 Ho1 N14 80.2(3) . . ?
O11 Ho1 N14 71.8(3) 2_567 . ?
N11 Ho1 N14 125.8(3) . . ?
O13 Ho1 N12 74.9(3) . . ?
O12 Ho1 N12 73.5(3) . . ?
O11 Ho1 N12 146.5(3) . . ?
O11 Ho1 N12 128.7(3) 2_567 . ?
N11 Ho1 N12 70.5(3) . . ?
N14 Ho1 N12 129.3(3) . . ?
O13 Ho1 N13 84.5(3) . . ?
O12 Ho1 N13 108.7(3) . . ?
O11 Ho1 N13 144.2(3) . . ?
O11 Ho1 N13 81.6(3) 2_567 . ?
N11 Ho1 N13 134.8(3) . . ?
N14 Ho1 N13 70.3(3) . . ?
N12 Ho1 N13 69.0(3) . . ?
O13 Ho1 Ho1 132.2(2) . 2_567 ?
O12 Ho1 Ho1 80.42(18) . 2_567 ?
O11 Ho1 Ho1 36.49(19) . 2_567 ?
O11 Ho1 Ho1 33.66(16) 2_567 2_567 ?
N11 Ho1 Ho1 112.5(2) . 2_567 ?
N14 Ho1 Ho1 72.7(2) . 2_567 ?
N12 Ho1 Ho1 152.5(2) . 2_567 ?
N13 Ho1 Ho1 112.7(2) . 2_567 ?
C114 N11 C106 112.2(8) . . ?
C114 N11 Ho1 113.1(6) . . ?
C106 N11 Ho1 113.9(6) . . ?
C114 N11 H11 105.6 . . ?
C106 N11 H11 105.6 . . ?
Ho1 N11 H11 105.6 . . ?
C115 N12 C116 108.6(9) . . ?
C115 N12 C107 111.1(8) . . ?
C116 N12 C107 105.6(9) . . ?
C115 N12 Ho1 110.1(7) . . ?
C116 N12 Ho1 106.6(6) . . ?
C107 N12 Ho1 114.5(7) . . ?
C119 N13 C117 112.6(9) . . ?
C119 N13 Ho1 107.9(6) . . ?
C117 N13 Ho1 115.3(7) . . ?
C119 N13 H13 119.6 . . ?
C117 N13 H13 109.6 . . ?
Ho1 N13 H13 90.3 . . ?
C120 N14 C121 114.4(9) . . ?
C120 N14 Ho1 112.4(6) . . ?
C121 N14 Ho1 114.9(6) . . ?
C120 N14 H14 113.4 . . ?
C121 N14 H14 97.6 . . ?
Ho1 N14 H14 102.7 . . ?
C100 O11 Ho1 123.8(6) . . ?
C100 O11 Ho1 125.4(6) . 2_567 ?
Ho1 O11 Ho1 109.9(3) . 2_567 ?
C113 O12 Ho1 140.3(7) . . ?
C127 O13 Ho1 142.1(7) . . ?
O11 C100 C101 120.4(9) . . ?
O11 C100 C105 122.6(9) . . ?
C101 C100 C105 117.1(10) . . ?
C102 C101 C100 121.2(10) . . ?
C102 C101 H101 119.4 . . ?
C100 C101 H101 119.4 . . ?
C101 C102 C103 121.7(10) . . ?
C101 C102 H102 119.2 . . ?
C103 C102 H102 119.2 . . ?
C104 C103 C102 117.0(12) . . ?
C104 C103 H103 121.5 . . ?
C102 C103 H103 121.5 . . ?
C105 C104 C103 123.2(11) . . ?
C105 C104 H104 118.4 . . ?
C103 C104 H104 118.4 . . ?
C104 C105 C100 119.7(10) . . ?
C104 C105 C106 120.3(9) . . ?
C100 C105 C106 119.9(10) . . ?
N11 C106 C105 110.5(8) . . ?
N11 C106 H10A 109.6 . . ?
C105 C106 H10A 109.6 . . ?
N11 C106 H10B 109.6 . . ?
C105 C106 H10B 109.6 . . ?
H10A C106 H10B 108.1 . . ?
C108 C107 N12 115.2(9) . . ?
C108 C107 H10C 108.5 . . ?
N12 C107 H10C 108.5 . . ?
C108 C107 H10D 108.5 . . ?
N12 C107 H10D 108.5 . . ?
H10C C107 H10D 107.5 . . ?
C109 C108 C113 121.2(10) . . ?
C109 C108 C107 119.8(10) . . ?
C113 C108 C107 119.0(9) . . ?
C110 C109 C108 120.4(10) . . ?
C110 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
C111 C110 C109 119.7(10) . . ?
C111 C110 H110 120.2 . . ?
C109 C110 H110 120.2 . . ?
C110 C111 C112 120.7(10) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C113 120.1(10) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
O12 C113 C108 121.5(9) . . ?
O12 C113 C112 120.8(10) . . ?
C108 C113 C112 117.8(9) . . ?
N11 C114 C115 110.7(8) . . ?
N11 C114 H11A 109.5 . . ?
C115 C114 H11A 109.5 . . ?
N11 C114 H11B 109.5 . . ?
C115 C114 H11B 109.5 . . ?
H11A C114 H11B 108.1 . . ?
N12 C115 C114 113.9(9) . . ?
N12 C115 H11C 108.8 . . ?
C114 C115 H11C 108.8 . . ?
N12 C115 H11D 108.8 . . ?
C114 C115 H11D 108.8 . . ?
H11C C115 H11D 107.7 . . ?
N12 C116 C117 112.0(9) . . ?
N12 C116 H11E 109.2 . . ?
C117 C116 H11E 109.2 . . ?
N12 C116 H11F 109.2 . . ?
C117 C116 H11F 109.2 . . ?
H11E C116 H11F 107.9 . . ?
N13 C117 C116 109.6(9) . . ?
N13 C117 H11G 109.8 . . ?
C116 C117 H11G 109.8 . . ?
N13 C117 H11H 109.8 . . ?
C116 C117 H11H 109.8 . . ?
H11G C117 H11H 108.2 . . ?
N13 C119 C120 110.9(9) . . ?
N13 C119 H11I 109.5 . . ?
C120 C119 H11I 109.5 . . ?
N13 C119 H11J 109.5 . . ?
C120 C119 H11J 109.5 . . ?
H11I C119 H11J 108.0 . . ?
N14 C120 C119 111.3(9) . . ?
N14 C120 H12A 109.4 . . ?
C119 C120 H12A 109.4 . . ?
N14 C120 H12B 109.4 . . ?
C119 C120 H12B 109.4 . . ?
H12A C120 H12B 108.0 . . ?
C122 C121 N14 114.6(10) . . ?
C122 C121 H12C 108.6 . . ?
N14 C121 H12C 108.6 . . ?
C122 C121 H12D 108.6 . . ?
N14 C121 H12D 108.6 . . ?
H12C C121 H12D 107.6 . . ?
C123 C122 C127 119.2(11) . . ?
C123 C122 C121 122.9(10) . . ?
C127 C122 C121 118.0(10) . . ?
C124 C123 C122 122.4(11) . . ?
C124 C123 H123 118.8 . . ?
C122 C123 H123 118.8 . . ?
C123 C124 C125 118.1(11) . . ?
C123 C124 H124 121.0 . . ?
C125 C124 H124 121.0 . . ?
C126 C125 C124 120.3(12) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C127 121.2(11) . . ?
C125 C126 H126 119.4 . . ?
C127 C126 H126 119.4 . . ?
O13 C127 C126 121.7(10) . . ?
O13 C127 C122 119.4(10) . . ?
C126 C127 C122 118.9(10) . . ?
C1S N1S C5S 116.3(13) . . ?
N1S C1S C2S 123.7(14) . . ?
N1S C1S H1S 118.1 . . ?
C2S C1S H1S 118.1 . . ?
C1S C2S C3S 119.8(13) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S H2S 120.1 . . ?
C2S C3S C4S 117.9(14) . . ?
C2S C3S H3S 121.0 . . ?
C4S C3S H3S 121.0 . . ?
C5S C4S C3S 117.8(15) . . ?
C5S C4S H4S 121.1 . . ?
C3S C4S H4S 121.1 . . ?
N1S C5S C4S 124.4(14) . . ?
N1S C5S H5S 117.8 . . ?
C4S C5S H5S 117.8 . . ?

_refine_diff_density_max         3.104
_refine_diff_density_min         -3.071
_refine_diff_density_rms         0.237



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2020909'
loop_
_audit_author_name
_audit_author_address
'Ana M. Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 Dy2 N8 O6, 2(C5 H5 N)'
_chemical_formula_sum            'C64 H76 Dy2 N10 O6'
_chemical_formula_weight         1406.34

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'
Dy Dy -0.1892 4.4098 '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'

_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                   9.902(18)
_cell_length_b                   12.75(3)
_cell_length_c                   13.67(3)
_cell_angle_alpha                64.03(5)
_cell_angle_beta                 76.98(4)
_cell_angle_gamma                67.75(4)
_cell_volume                     1432(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1930
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      20.15

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.651
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18178
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_av_R_equivalents  0.1695
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5235
_reflns_number_gt                3339
_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 APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX 2018.3 (Farrugia, 2012)'
_computing_publication_material  'WinGX 2018.3 (Farrugia, 2012)'
_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)+(0.0610P)²+6.8538P] 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         5235
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_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
Dy01 Dy 0.44820(7) 0.54978(6) 0.12496(6) 0.0312(2) Uani 1 1 d . . . . .
N11 N 0.6617(10) 0.4668(9) 0.2390(8) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.638416 0.401356 0.308258 0.038 Uiso 1 1 d R U . . .
N12 N 0.4200(10) 0.6988(9) 0.2154(8) 0.029(2) Uani 1 1 d . . . . .
N13 N 0.1808(10) 0.6903(9) 0.1291(8) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.154019 0.741952 0.051973 0.036 Uiso 1 1 d R U . . .
N14 N 0.2764(10) 0.4366(9) 0.1431(9) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.300303 0.426817 0.088356 0.040 Uiso 1 1 d R U . . .
O11 O 0.6109(8) 0.3986(7) 0.0635(7) 0.0311(19) Uani 1 1 d . . . . .
O12 O 0.5861(8) 0.6702(7) 0.0183(7) 0.033(2) Uani 1 1 d . . . . .
O13 O 0.3985(9) 0.4472(7) 0.3047(7) 0.035(2) Uani 1 1 d . . . . .
C100 C 0.7012(12) 0.2912(10) 0.1262(10) 0.029(3) Uani 1 1 d . . . . .
C101 C 0.6990(14) 0.1786(11) 0.1324(11) 0.040(3) Uani 1 1 d . . . . .
H101 H 0.631405 0.178815 0.092789 0.048 Uiso 1 1 calc R U . . .
C102 C 0.7933(13) 0.0684(11) 0.1951(11) 0.039(3) Uani 1 1 d . . . . .
H102 H 0.790947 -0.006181 0.196879 0.047 Uiso 1 1 calc R U . . .
C103 C 0.8928(14) 0.0642(11) 0.2562(10) 0.034(3) Uani 1 1 d . . . . .
H103 H 0.959043 -0.012275 0.297868 0.041 Uiso 1 1 calc R U . . .
C104 C 0.8931(13) 0.1724(11) 0.2549(10) 0.035(3) Uani 1 1 d . . . . .
H104 H 0.957418 0.169433 0.298885 0.041 Uiso 1 1 calc R U . . .
C105 C 0.7990(12) 0.2898(10) 0.1891(10) 0.029(3) Uani 1 1 d . . . . .
C106 C 0.8021(13) 0.4032(11) 0.1928(10) 0.033(3) Uani 1 1 d . . . . .
H10A H 0.881749 0.381675 0.237733 0.040 Uiso 1 1 calc R U . . .
H10B H 0.823442 0.459593 0.118046 0.040 Uiso 1 1 calc R U . . .
C107 C 0.4368(14) 0.8180(10) 0.1357(11) 0.036(3) Uani 1 1 d . . . . .
H10C H 0.405443 0.875124 0.173533 0.044 Uiso 1 1 calc R U . . .
H10D H 0.368554 0.852409 0.078161 0.044 Uiso 1 1 calc R U . . .
C108 C 0.5871(13) 0.8173(11) 0.0808(11) 0.035(3) Uani 1 1 d . . . . .
C109 C 0.6563(14) 0.8895(10) 0.0878(10) 0.033(3) Uani 1 1 d . . . . .
H109 H 0.609422 0.939108 0.128914 0.040 Uiso 1 1 calc R U . . .
C110 C 0.7920(13) 0.8904(10) 0.0360(11) 0.036(3) Uani 1 1 d . . . . .
H110 H 0.840001 0.939202 0.041754 0.043 Uiso 1 1 calc R U . . .
C111 C 0.8582(14) 0.8182(11) -0.0252(11) 0.039(3) Uani 1 1 d . . . . .
H111 H 0.949205 0.822040 -0.065298 0.047 Uiso 1 1 calc R U . . .
C112 C 0.7933(11) 0.7413(10) -0.0284(10) 0.027(3) Uani 1 1 d . . . . .
H112 H 0.843765 0.688454 -0.066079 0.032 Uiso 1 1 calc R U . . .
C113 C 0.6528(13) 0.7399(10) 0.0235(10) 0.030(3) Uani 1 1 d . . . . .
C114 C 0.6735(13) 0.5599(12) 0.2734(11) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.723475 0.614419 0.213280 0.046 Uiso 1 1 calc R U . . .
H11B H 0.732884 0.516961 0.337441 0.046 Uiso 1 1 calc R U . . .
C115 C 0.5217(13) 0.6372(11) 0.3024(10) 0.033(3) Uani 1 1 d . . . . .
H11C H 0.478204 0.583188 0.368474 0.040 Uiso 1 1 calc R U . . .
H11D H 0.532748 0.700499 0.320520 0.040 Uiso 1 1 calc R U . . .
C116 C 0.2651(12) 0.7243(11) 0.2666(11) 0.033(3) Uani 1 1 d . . . . .
H11E H 0.254078 0.647134 0.325849 0.039 Uiso 1 1 calc R U . . .
H11F H 0.247093 0.784200 0.299643 0.039 Uiso 1 1 calc R U . . .
C117 C 0.1522(14) 0.7747(12) 0.1857(12) 0.044(4) Uani 1 1 d . . . . .
H11G H 0.053526 0.784613 0.224123 0.053 Uiso 1 1 calc R U . . .
H11H H 0.154701 0.856804 0.131022 0.053 Uiso 1 1 calc R U . . .
C118 C 0.0894(13) 0.6089(12) 0.1811(11) 0.037(3) Uani 1 1 d . . . . .
H11I H -0.015177 0.659323 0.175143 0.045 Uiso 1 1 calc R U . . .
H11J H 0.107001 0.562792 0.259537 0.045 Uiso 1 1 calc R U . . .
C119 C 0.1236(11) 0.5187(11) 0.1276(11) 0.031(3) Uani 1 1 d . . . . .
H11K H 0.056306 0.469204 0.160227 0.037 Uiso 1 1 calc R U . . .
H11L H 0.108987 0.564456 0.048673 0.037 Uiso 1 1 calc R U . . .
C120 C 0.2951(13) 0.3166(11) 0.2353(10) 0.030(3) Uani 1 1 d . . . . .
H12A H 0.399757 0.266488 0.235544 0.036 Uiso 1 1 calc R U . . .
H12B H 0.239325 0.273063 0.224106 0.036 Uiso 1 1 calc R U . . .
C121 C 0.2454(12) 0.3251(11) 0.3456(11) 0.036(3) Uani 1 1 d . . . . .
C122 C 0.1448(13) 0.2715(11) 0.4155(11) 0.038(3) Uani 1 1 d . . . . .
H122 H 0.105222 0.227842 0.394483 0.046 Uiso 1 1 calc R U . . .
C123 C 0.0995(14) 0.2800(12) 0.5169(12) 0.042(3) Uani 1 1 d . . . . .
H123 H 0.030835 0.242301 0.565888 0.051 Uiso 1 1 calc R U . . .
C124 C 0.1599(14) 0.3464(12) 0.5431(12) 0.044(3) Uani 1 1 d . . . . .
H124 H 0.130590 0.354035 0.611498 0.053 Uiso 1 1 calc R U . . .
C125 C 0.2590(13) 0.4007(12) 0.4748(11) 0.038(3) Uani 1 1 d . . . . .
H125 H 0.297129 0.445451 0.495597 0.045 Uiso 1 1 calc R U . . .
C126 C 0.3051(13) 0.3903(11) 0.3730(11) 0.037(3) Uani 1 1 d . . . . .
N1S N 0.7862(15) 0.0433(14) 0.6225(12) 0.062(4) Uani 1 1 d . . . . .
C1S C 0.7520(19) 0.1177(19) 0.5180(15) 0.074(5) Uani 1 1 d . . . . .
H1S H 0.822384 0.152473 0.468109 0.089 Uiso 1 1 calc R U . . .
C2S C 0.6176(18) 0.1451(16) 0.4812(13) 0.064(5) Uani 1 1 d . . . . .
H2S H 0.596568 0.197687 0.407590 0.077 Uiso 1 1 calc R U . . .
C3S C 0.5160(15) 0.0944(12) 0.5536(13) 0.047(4) Uani 1 1 d . . . . .
H3S H 0.423666 0.110592 0.530901 0.057 Uiso 1 1 calc R U . . .
C4S C 0.5504(19) 0.0212(13) 0.6574(14) 0.058(4) Uani 1 1 d . . . . .
H4S H 0.480967 -0.012412 0.709819 0.070 Uiso 1 1 calc R U . . .
C5S C 0.686(2) -0.0043(13) 0.6867(14) 0.056(4) Uani 1 1 d . . . . .
H5S H 0.709738 -0.060644 0.759010 0.067 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
Dy01 O12 2.254(9) . ?
Dy01 O13 2.261(10) . ?
Dy01 O11 2.340(8) . ?
Dy01 O11 2.512(10) 2_665 ?
Dy01 N11 2.522(10) . ?
Dy01 N14 2.529(9) . ?
Dy01 N13 2.579(10) . ?
Dy01 N12 2.591(10) . ?
Dy01 Dy01 3.945(7) 2_665 ?
N11 C106 1.480(15) . ?
N11 C114 1.504(14) . ?
N11 H11 1.0000 . ?
N12 C115 1.473(15) . ?
N12 C107 1.479(15) . ?
N12 C116 1.512(14) . ?
N13 C118 1.477(15) . ?
N13 C117 1.495(14) . ?
N13 H13 1.0000 . ?
N14 C120 1.472(15) . ?
N14 C119 1.477(14) . ?
N14 H14 0.7811 . ?
O11 C100 1.341(13) . ?
O12 C113 1.323(13) . ?
O13 C126 1.334(14) . ?
C100 C101 1.409(16) . ?
C100 C105 1.423(16) . ?
C101 C102 1.376(17) . ?
C101 H101 0.9500 . ?
C102 C103 1.401(17) . ?
C102 H102 0.9500 . ?
C103 C104 1.373(16) . ?
C103 H103 0.9500 . ?
C104 C105 1.436(16) . ?
C104 H104 0.9500 . ?
C105 C106 1.481(15) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.507(17) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.382(16) . ?
C108 C113 1.405(17) . ?
C109 C110 1.371(17) . ?
C109 H109 0.9500 . ?
C110 C111 1.396(17) . ?
C110 H110 0.9500 . ?
C111 C112 1.379(16) . ?
C111 H111 0.9500 . ?
C112 C113 1.415(16) . ?
C112 H112 0.9500 . ?
C114 C115 1.529(16) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 C117 1.509(17) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C118 C119 1.516(16) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 C121 1.515(17) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.374(17) . ?
C121 C126 1.387(16) . ?
C122 C123 1.395(18) . ?
C122 H122 0.9500 . ?
C123 C124 1.396(17) . ?
C123 H123 0.9500 . ?
C124 C125 1.359(18) . ?
C124 H124 0.9500 . ?
C125 C126 1.411(18) . ?
C125 H125 0.9500 . ?
N1S C5S 1.31(2) . ?
N1S C1S 1.36(2) . ?
C1S C2S 1.39(2) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.38(2) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.35(2) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.37(2) . ?
C4S H4S 0.9500 . ?
C5S H5S 0.9500 . ?

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
O12 Dy01 O13 138.5(3) . . ?
O12 Dy01 O11 86.9(3) . . ?
O13 Dy01 O11 105.1(3) . . ?
O12 Dy01 O11 77.6(3) . 2_665 ?
O13 Dy01 O11 143.8(3) . 2_665 ?
O11 Dy01 O11 71.3(3) . 2_665 ?
O12 Dy01 N11 78.0(3) . . ?
O13 Dy01 N11 66.3(3) . . ?
O11 Dy01 N11 78.4(3) . . ?
O11 Dy01 N11 141.7(3) 2_665 . ?
O12 Dy01 N14 149.6(3) . . ?
O13 Dy01 N14 71.9(3) . . ?
O11 Dy01 N14 81.0(3) . . ?
O11 Dy01 N14 72.1(3) 2_665 . ?
N11 Dy01 N14 125.8(3) . . ?
O12 Dy01 N13 107.8(3) . . ?
O13 Dy01 N13 85.1(3) . . ?
O11 Dy01 N13 144.8(3) . . ?
O11 Dy01 N13 80.7(3) 2_665 . ?
N11 Dy01 N13 135.2(3) . . ?
N14 Dy01 N13 70.2(3) . . ?
O12 Dy01 N12 73.6(3) . . ?
O13 Dy01 N12 75.0(3) . . ?
O11 Dy01 N12 146.0(3) . . ?
O11 Dy01 N12 128.4(3) 2_665 . ?
N11 Dy01 N12 70.6(3) . . ?
N14 Dy01 N12 128.7(3) . . ?
N13 Dy01 N12 69.0(3) . . ?
O12 Dy01 Dy01 80.3(2) . 2_665 ?
O13 Dy01 Dy01 132.0(2) . 2_665 ?
O11 Dy01 Dy01 37.1(2) . 2_665 ?
O11 Dy01 Dy01 34.17(19) 2_665 2_665 ?
N11 Dy01 Dy01 112.4(2) . 2_665 ?
N14 Dy01 Dy01 73.2(2) . 2_665 ?
N13 Dy01 Dy01 112.4(2) . 2_665 ?
N12 Dy01 Dy01 152.6(2) . 2_665 ?
C106 N11 C114 113.0(9) . . ?
C106 N11 Dy01 114.3(7) . . ?
C114 N11 Dy01 113.0(7) . . ?
C106 N11 H11 105.1 . . ?
C114 N11 H11 105.1 . . ?
Dy01 N11 H11 105.1 . . ?
C115 N12 C107 112.3(9) . . ?
C115 N12 C116 108.6(9) . . ?
C107 N12 C116 107.5(9) . . ?
C115 N12 Dy01 109.5(6) . . ?
C107 N12 Dy01 112.9(7) . . ?
C116 N12 Dy01 105.8(6) . . ?
C118 N13 C117 110.9(10) . . ?
C118 N13 Dy01 106.8(7) . . ?
C117 N13 Dy01 114.9(7) . . ?
C118 N13 H13 108.0 . . ?
C117 N13 H13 108.0 . . ?
Dy01 N13 H13 108.0 . . ?
C120 N14 C119 115.0(10) . . ?
C120 N14 Dy01 116.4(7) . . ?
C119 N14 Dy01 112.1(6) . . ?
C120 N14 H14 109.6 . . ?
C119 N14 H14 102.7 . . ?
Dy01 N14 H14 98.8 . . ?
C100 O11 Dy01 124.9(7) . . ?
C100 O11 Dy01 125.3(7) . 2_665 ?
Dy01 O11 Dy01 108.7(3) . 2_665 ?
C113 O12 Dy01 140.3(8) . . ?
C126 O13 Dy01 141.5(8) . . ?
O11 C100 C101 120.8(11) . . ?
O11 C100 C105 120.0(10) . . ?
C101 C100 C105 119.1(11) . . ?
C102 C101 C100 121.0(12) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C101 C102 C103 121.2(11) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C104 C103 C102 118.9(12) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C103 C104 C105 121.9(11) . . ?
C103 C104 H104 119.0 . . ?
C105 C104 H104 119.0 . . ?
C100 C105 C104 117.8(10) . . ?
C100 C105 C106 122.7(10) . . ?
C104 C105 C106 119.4(10) . . ?
N11 C106 C105 111.8(9) . . ?
N11 C106 H10A 109.2 . . ?
C105 C106 H10A 109.2 . . ?
N11 C106 H10B 109.2 . . ?
C105 C106 H10B 109.2 . . ?
H10A C106 H10B 107.9 . . ?
N12 C107 C108 117.2(10) . . ?
N12 C107 H10C 108.0 . . ?
C108 C107 H10C 108.0 . . ?
N12 C107 H10D 108.0 . . ?
C108 C107 H10D 108.0 . . ?
H10C C107 H10D 107.2 . . ?
C109 C108 C113 122.1(11) . . ?
C109 C108 C107 120.9(11) . . ?
C113 C108 C107 117.0(10) . . ?
C110 C109 C108 120.7(11) . . ?
C110 C109 H109 119.6 . . ?
C108 C109 H109 119.6 . . ?
C109 C110 C111 118.7(10) . . ?
C109 C110 H110 120.6 . . ?
C111 C110 H110 120.6 . . ?
C112 C111 C110 121.0(12) . . ?
C112 C111 H111 119.5 . . ?
C110 C111 H111 119.5 . . ?
C111 C112 C113 121.1(11) . . ?
C111 C112 H112 119.4 . . ?
C113 C112 H112 119.4 . . ?
O12 C113 C108 121.6(11) . . ?
O12 C113 C112 122.2(10) . . ?
C108 C113 C112 116.2(10) . . ?
N11 C114 C115 110.6(9) . . ?
N11 C114 H11A 109.5 . . ?
C115 C114 H11A 109.5 . . ?
N11 C114 H11B 109.5 . . ?
C115 C114 H11B 109.5 . . ?
H11A C114 H11B 108.1 . . ?
N12 C115 C114 114.4(9) . . ?
N12 C115 H11C 108.7 . . ?
C114 C115 H11C 108.7 . . ?
N12 C115 H11D 108.7 . . ?
C114 C115 H11D 108.7 . . ?
H11C C115 H11D 107.6 . . ?
C117 C116 N12 112.8(10) . . ?
C117 C116 H11E 109.0 . . ?
N12 C116 H11E 109.0 . . ?
C117 C116 H11F 109.0 . . ?
N12 C116 H11F 109.0 . . ?
H11E C116 H11F 107.8 . . ?
N13 C117 C116 110.7(10) . . ?
N13 C117 H11G 109.5 . . ?
C116 C117 H11G 109.5 . . ?
N13 C117 H11H 109.5 . . ?
C116 C117 H11H 109.5 . . ?
H11G C117 H11H 108.1 . . ?
N13 C118 C119 111.1(10) . . ?
N13 C118 H11I 109.4 . . ?
C119 C118 H11I 109.4 . . ?
N13 C118 H11J 109.4 . . ?
C119 C118 H11J 109.4 . . ?
H11I C118 H11J 108.0 . . ?
N14 C119 C118 110.0(9) . . ?
N14 C119 H11K 109.7 . . ?
C118 C119 H11K 109.7 . . ?
N14 C119 H11L 109.7 . . ?
C118 C119 H11L 109.7 . . ?
H11K C119 H11L 108.2 . . ?
N14 C120 C121 114.0(10) . . ?
N14 C120 H12A 108.8 . . ?
C121 C120 H12A 108.8 . . ?
N14 C120 H12B 108.8 . . ?
C121 C120 H12B 108.8 . . ?
H12A C120 H12B 107.6 . . ?
C122 C121 C126 121.2(13) . . ?
C122 C121 C120 121.7(11) . . ?
C126 C121 C120 117.2(11) . . ?
C121 C122 C123 121.2(11) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C122 C123 C124 116.9(12) . . ?
C122 C123 H123 121.5 . . ?
C124 C123 H123 121.5 . . ?
C125 C124 C123 122.7(13) . . ?
C125 C124 H124 118.7 . . ?
C123 C124 H124 118.7 . . ?
C124 C125 C126 119.8(11) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
O13 C126 C121 122.2(12) . . ?
O13 C126 C125 119.6(10) . . ?
C121 C126 C125 118.1(11) . . ?
C5S N1S C1S 115.9(14) . . ?
N1S C1S C2S 122.5(15) . . ?
N1S C1S H1S 118.8 . . ?
C2S C1S H1S 118.8 . . ?
C3S C2S C1S 118.7(15) . . ?
C3S C2S H2S 120.7 . . ?
C1S C2S H2S 120.7 . . ?
C4S C3S C2S 118.5(14) . . ?
C4S C3S H3S 120.8 . . ?
C2S C3S H3S 120.8 . . ?
C3S C4S C5S 119.5(16) . . ?
C3S C4S H4S 120.3 . . ?
C5S C4S H4S 120.3 . . ?
N1S C5S C4S 124.9(16) . . ?
N1S C5S H5S 117.6 . . ?
C4S C5S H5S 117.6 . . ?

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
Dy01 O11 C100 C101 124.8(10) . . . . ?
Dy01 O11 C100 C101 -41.7(14) 2_665 . . . ?
Dy01 O11 C100 C105 -54.0(13) . . . . ?
Dy01 O11 C100 C105 139.5(9) 2_665 . . . ?
O11 C100 C101 C102 178.8(12) . . . . ?
C105 C100 C101 C102 -2.4(19) . . . . ?
C100 C101 C102 C103 1(2) . . . . ?
C101 C102 C103 C104 1(2) . . . . ?
C102 C103 C104 C105 -2.8(19) . . . . ?
O11 C100 C105 C104 179.9(10) . . . . ?
C101 C100 C105 C104 1.0(17) . . . . ?
O11 C100 C105 C106 2.7(18) . . . . ?
C101 C100 C105 C106 -176.1(11) . . . . ?
C103 C104 C105 C100 1.5(18) . . . . ?
C103 C104 C105 C106 178.8(12) . . . . ?
C114 N11 C106 C105 163.7(10) . . . . ?
Dy01 N11 C106 C105 -65.1(11) . . . . ?
C100 C105 C106 N11 62.2(15) . . . . ?
C104 C105 C106 N11 -114.9(12) . . . . ?
C115 N12 C107 C108 55.4(13) . . . . ?
C116 N12 C107 C108 174.8(10) . . . . ?
Dy01 N12 C107 C108 -68.9(11) . . . . ?
N12 C107 C108 C109 -122.7(12) . . . . ?
N12 C107 C108 C113 56.9(15) . . . . ?
C113 C108 C109 C110 1.7(19) . . . . ?
C107 C108 C109 C110 -178.8(12) . . . . ?
C108 C109 C110 C111 0.9(19) . . . . ?
C109 C110 C111 C112 -4.1(19) . . . . ?
C110 C111 C112 C113 4.8(18) . . . . ?
Dy01 O12 C113 C108 -40.9(17) . . . . ?
Dy01 O12 C113 C112 139.4(10) . . . . ?
C109 C108 C113 O12 179.3(11) . . . . ?
C107 C108 C113 O12 -0.3(17) . . . . ?
C109 C108 C113 C112 -1.0(18) . . . . ?
C107 C108 C113 C112 179.4(11) . . . . ?
C111 C112 C113 O12 177.6(11) . . . . ?
C111 C112 C113 C108 -2.2(17) . . . . ?
C106 N11 C114 C115 170.6(10) . . . . ?
Dy01 N11 C114 C115 38.8(12) . . . . ?
C107 N12 C115 C114 -85.1(12) . . . . ?
C116 N12 C115 C114 156.2(10) . . . . ?
Dy01 N12 C115 C114 41.1(11) . . . . ?
N11 C114 C115 N12 -55.2(14) . . . . ?
C115 N12 C116 C117 -173.6(9) . . . . ?
C107 N12 C116 C117 64.6(12) . . . . ?
Dy01 N12 C116 C117 -56.2(10) . . . . ?
C118 N13 C117 C116 97.3(12) . . . . ?
Dy01 N13 C117 C116 -23.9(13) . . . . ?
N12 C116 C117 N13 55.4(14) . . . . ?
C117 N13 C118 C119 -177.1(10) . . . . ?
Dy01 N13 C118 C119 -51.3(11) . . . . ?
C120 N14 C119 C118 96.7(11) . . . . ?
Dy01 N14 C119 C118 -39.2(12) . . . . ?
N13 C118 C119 N14 63.3(13) . . . . ?
C119 N14 C120 C121 -62.4(12) . . . . ?
Dy01 N14 C120 C121 71.6(11) . . . . ?
N14 C120 C121 C122 125.0(12) . . . . ?
N14 C120 C121 C126 -54.5(14) . . . . ?
C126 C121 C122 C123 -0.4(19) . . . . ?
C120 C121 C122 C123 -179.9(12) . . . . ?
C121 C122 C123 C124 0.7(19) . . . . ?
C122 C123 C124 C125 0(2) . . . . ?
C123 C124 C125 C126 0(2) . . . . ?
Dy01 O13 C126 C121 34.1(19) . . . . ?
Dy01 O13 C126 C125 -142.8(10) . . . . ?
C122 C121 C126 O13 -177.3(11) . . . . ?
C120 C121 C126 O13 2.3(17) . . . . ?
C122 C121 C126 C125 -0.3(18) . . . . ?
C120 C121 C126 C125 179.3(11) . . . . ?
C124 C125 C126 O13 177.7(12) . . . . ?
C124 C125 C126 C121 0.7(19) . . . . ?
C5S N1S C1S C2S 2(2) . . . . ?
N1S C1S C2S C3S 0(3) . . . . ?
C1S C2S C3S C4S 1(2) . . . . ?
C2S C3S C4S C5S -2(2) . . . . ?
C1S N1S C5S C4S -4(2) . . . . ?
C3S C4S C5S N1S 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
_geom_hbond_publ_flag
N14 H14 O11 0.78 2.58 2.965(14) 112.4 2_665 yes
N14 H14 O12 0.78 2.17 2.906(14) 157.3 2_665 yes
C101 H101 O12 0.95 2.53 3.310(16) 138.8 2_665 yes
C116 H11E O13 0.99 2.52 3.109(16) 118.3 . yes

_refine_diff_density_max         2.578
_refine_diff_density_min         -2.023
_refine_diff_density_rms         0.203



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

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2020904'
loop_
_audit_author_name
_audit_author_address
'Ana M. Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 Dy2 N8 O6, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H82 Dy2 N8 O8'
_chemical_formula_weight         1392.35

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                   13.480(4)
_cell_length_b                   14.259(4)
_cell_length_c                   15.403(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.770(9)
_cell_angle_gamma                90
_cell_volume                     2834.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1910
_cell_measurement_theta_min      2.275
_cell_measurement_theta_max      26.44

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.680
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5342
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS(2016)'
_exptl_absorpt_special_details   
;
 Additional spherical absorption correction applied with mu*r =  0.2500
 3lambda correction factor = 0.00150
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51827
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5801
_reflns_number_gt                4774
_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 APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2016/1 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX 2020.1 (Farrugia, 2012)'
_computing_publication_material  'WinGX 2020.1 (Farrugia, 2012)'
_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)+(0.1121P)²+8.8201P] 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         5801
_refine_ls_number_parameters     361
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2150
_refine_ls_wR_factor_gt          0.2050
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_restrained_S_all      1.277
_refine_ls_shift/su_max          0.000
_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 0.63028(3) 0.42944(3) 0.52809(3) 0.01368(19) Uani 1 1 d . . . . .
O11 O 0.5073(5) 0.5046(5) 0.4122(4) 0.0141(14) Uani 1 1 d . . . . .
O12 O 0.6951(6) 0.5724(5) 0.5779(5) 0.0191(16) Uani 1 1 d . . . . .
O13 O 0.6761(6) 0.3032(5) 0.4597(5) 0.0188(16) Uani 1 1 d . . . . .
N11 N 0.7325(7) 0.4703(6) 0.4211(5) 0.0162(18) Uani 1 1 d . . . . .
H11 H 0.724161 0.414136 0.380670 0.019 Uiso 1 1 calc R U . . .
N12 N 0.8257(7) 0.4054(6) 0.6090(6) 0.020(2) Uani 1 1 d . . . . .
N13 N 0.6574(7) 0.3225(7) 0.6686(6) 0.022(2) Uani 1 1 d . . . . .
H13 H 0.626917 0.355123 0.712449 0.026 Uiso 1 1 calc R U . . .
N14 N 0.4830(6) 0.3099(6) 0.5021(5) 0.0131(17) Uani 1 1 d . . . . .
H14 H 0.418046 0.347842 0.489556 0.016 Uiso 1 1 calc R U . . .
C100 C 0.5028(8) 0.5006(7) 0.3239(6) 0.016(2) Uani 1 1 d . . . . .
C101 C 0.4091(8) 0.4730(8) 0.2605(7) 0.020(2) Uani 1 1 d . . . . .
H101 H 0.351442 0.455778 0.280783 0.024 Uiso 1 1 calc R U . . .
C102 C 0.4007(9) 0.4709(9) 0.1681(7) 0.027(3) Uani 1 1 d . . . . .
H102 H 0.337794 0.451268 0.125934 0.032 Uiso 1 1 calc R U . . .
C103 C 0.4823(10) 0.4968(9) 0.1382(8) 0.030(3) Uani 1 1 d . . . . .
H103 H 0.474961 0.497456 0.074943 0.036 Uiso 1 1 calc R U . . .
C104 C 0.5769(10) 0.5225(8) 0.1996(7) 0.025(3) Uani 1 1 d . . . . .
H104 H 0.634250 0.538360 0.178365 0.030 Uiso 1 1 calc R U . . .
C105 C 0.5865(9) 0.5247(8) 0.2915(7) 0.021(2) Uani 1 1 d . . . . .
C106 C 0.6925(8) 0.5484(8) 0.3578(8) 0.023(2) Uani 1 1 d . . . . .
H10A H 0.742311 0.562208 0.323205 0.028 Uiso 1 1 calc R U . . .
H10B H 0.686166 0.605183 0.392789 0.028 Uiso 1 1 calc R U . . .
C107 C 0.8709(8) 0.4751(8) 0.6811(7) 0.020(2) Uani 1 1 d . . . . .
H10C H 0.941594 0.454120 0.714491 0.024 Uiso 1 1 calc R U . . .
H10D H 0.829109 0.475053 0.724397 0.024 Uiso 1 1 calc R U . . .
C108 C 0.8776(8) 0.5742(8) 0.6502(8) 0.024(2) Uani 1 1 d . . . . .
C109 C 0.9699(9) 0.6232(9) 0.6717(7) 0.025(3) Uani 1 1 d . . . . .
H109 H 1.031983 0.592628 0.704542 0.030 Uiso 1 1 calc R U . . .
C110 C 0.9737(8) 0.7155(9) 0.6463(7) 0.024(2) Uani 1 1 d . . . . .
H110 H 1.037379 0.748950 0.662763 0.029 Uiso 1 1 calc R U . . .
C111 C 0.8844(10) 0.7580(9) 0.5972(7) 0.027(3) Uani 1 1 d . . . . .
H111 H 0.887146 0.821344 0.578947 0.033 Uiso 1 1 calc R U . . .
C112 C 0.7892(8) 0.7116(8) 0.5729(7) 0.020(2) Uani 1 1 d . . . . .
H112 H 0.728390 0.742872 0.538276 0.024 Uiso 1 1 calc R U . . .
C113 C 0.7843(8) 0.6188(8) 0.5999(7) 0.018(2) Uani 1 1 d . . . . .
C114 C 0.8454(8) 0.4763(8) 0.4637(7) 0.018(2) Uani 1 1 d . . . . .
H11A H 0.863269 0.539806 0.489359 0.022 Uiso 1 1 calc R U . . .
H11B H 0.881747 0.466184 0.417037 0.022 Uiso 1 1 calc R U . . .
C115 C 0.8822(8) 0.4036(8) 0.5387(8) 0.020(2) Uani 1 1 d . . . . .
H11C H 0.874598 0.340489 0.510839 0.024 Uiso 1 1 calc R U . . .
H11D H 0.956832 0.413923 0.568858 0.024 Uiso 1 1 calc R U . . .
C116 C 0.8338(9) 0.3112(8) 0.6530(7) 0.022(2) Uani 1 1 d . U . . .
H11E H 0.906891 0.299521 0.687600 0.026 Uiso 1 1 calc R U . . .
H11F H 0.812927 0.262501 0.605407 0.026 Uiso 1 1 calc R U . . .
C117 C 0.7672(8) 0.3029(8) 0.7158(6) 0.019(2) Uani 1 1 d . . . . .
H11G H 0.773613 0.238788 0.741391 0.022 Uiso 1 1 calc R U . . .
H11H H 0.792121 0.347588 0.766640 0.022 Uiso 1 1 calc R U . . .
C118 C 0.5982(9) 0.2344(7) 0.6398(7) 0.021(2) Uani 1 1 d . . . . .
H11I H 0.597833 0.197153 0.693957 0.026 Uiso 1 1 calc R U . . .
H11J H 0.632112 0.196639 0.602582 0.026 Uiso 1 1 calc R U . . .
C119 C 0.4879(9) 0.2563(8) 0.5854(7) 0.023(2) Uani 1 1 d . . . . .
H11K H 0.449172 0.196890 0.568623 0.027 Uiso 1 1 calc R U . . .
H11L H 0.454040 0.292978 0.623414 0.027 Uiso 1 1 calc R U . . .
C120 C 0.4693(8) 0.2485(7) 0.4213(7) 0.018(2) Uani 1 1 d . . . . .
H12A H 0.403046 0.214167 0.410661 0.021 Uiso 1 1 calc R U . . .
H12B H 0.463683 0.288794 0.367740 0.021 Uiso 1 1 calc R U . . .
C121 C 0.5533(8) 0.1792(8) 0.4278(7) 0.021(2) Uani 1 1 d . . . . .
C122 C 0.5333(9) 0.0843(7) 0.4165(8) 0.021(2) Uani 1 1 d . . . . .
H122 H 0.464315 0.062452 0.406799 0.025 Uiso 1 1 calc R U . . .
C123 C 0.6114(10) 0.0198(8) 0.4189(8) 0.029(3) Uani 1 1 d . . . . .
H123 H 0.595492 -0.044951 0.408940 0.035 Uiso 1 1 calc R U . . .
C124 C 0.7128(10) 0.0509(9) 0.4361(8) 0.028(3) Uani 1 1 d . . . . .
H124 H 0.767114 0.007342 0.439374 0.034 Uiso 1 1 calc R U . . .
C125 C 0.7344(8) 0.1458(8) 0.4483(7) 0.020(2) Uani 1 1 d . . . . .
H125 H 0.803759 0.166619 0.458522 0.024 Uiso 1 1 calc R U . . .
C126 C 0.6565(8) 0.2123(8) 0.4461(6) 0.016(2) Uani 1 1 d . . . . .
O1S O 0.8212(7) 0.8424(7) 0.3887(5) 0.034(2) Uani 1 1 d . . . . .
C1S C 0.8956(9) 0.7744(9) 0.3796(7) 0.026(3) Uani 1 1 d . . . . .
H1S1 H 0.887158 0.714998 0.409941 0.031 Uiso 1 1 calc R U . . .
H1S2 H 0.967008 0.797905 0.406537 0.031 Uiso 1 1 calc R U . . .
C2S C 0.8740(9) 0.7595(9) 0.2777(8) 0.028(3) Uani 1 1 d . . . . .
H2S1 H 0.909797 0.807158 0.250916 0.034 Uiso 1 1 calc R U . . .
H2S2 H 0.896026 0.696201 0.264316 0.034 Uiso 1 1 calc R U . . .
C3S C 0.7581(9) 0.7703(9) 0.2429(8) 0.027(3) Uani 1 1 d . . . . .
H3S1 H 0.722319 0.710570 0.247163 0.032 Uiso 1 1 calc R U . . .
H3S2 H 0.736492 0.792292 0.179224 0.032 Uiso 1 1 calc R U . . .
C4S C 0.7363(9) 0.8447(9) 0.3072(7) 0.027(3) Uani 1 1 d . . . . .
H4S1 H 0.730586 0.907532 0.278895 0.032 Uiso 1 1 calc R U . . .
H4S2 H 0.670476 0.830501 0.320872 0.032 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 O13 2.260(7) . ?
Dy1 O12 2.264(7) . ?
Dy1 O11 2.318(7) . ?
Dy1 O11 2.481(7) 3_666 ?
Dy1 N11 2.503(9) . ?
Dy1 N14 2.559(8) . ?
Dy1 N13 2.586(9) . ?
Dy1 N12 2.591(10) . ?
Dy1 Dy1 3.9218(12) 3_666 ?
O11 C100 1.345(11) . ?
O12 C113 1.327(12) . ?
O13 C126 1.327(13) . ?
N11 C106 1.475(14) . ?
N11 C114 1.476(13) . ?
N11 H11 1.0000 . ?
N12 C107 1.484(13) . ?
N12 C115 1.493(14) . ?
N12 C116 1.495(14) . ?
N13 C117 1.476(13) . ?
N13 C118 1.486(14) . ?
N13 H13 1.0000 . ?
N14 C119 1.477(13) . ?
N14 C120 1.489(13) . ?
N14 H14 1.0000 . ?
C100 C105 1.402(16) . ?
C100 C101 1.411(14) . ?
C101 C102 1.394(15) . ?
C101 H101 0.9500 . ?
C102 C103 1.360(18) . ?
C102 H102 0.9500 . ?
C103 C104 1.400(17) . ?
C103 H103 0.9500 . ?
C104 C105 1.384(15) . ?
C104 H104 0.9500 . ?
C105 C106 1.536(16) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.501(17) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.381(16) . ?
C108 C113 1.422(15) . ?
C109 C110 1.378(17) . ?
C109 H109 0.9500 . ?
C110 C111 1.365(17) . ?
C110 H110 0.9500 . ?
C111 C112 1.396(16) . ?
C111 H111 0.9500 . ?
C112 C113 1.395(16) . ?
C112 H112 0.9500 . ?
C114 C115 1.524(16) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 C117 1.501(15) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C118 C119 1.513(16) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 C121 1.483(16) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.382(15) . ?
C121 C126 1.419(14) . ?
C122 C123 1.390(16) . ?
C122 H122 0.9500 . ?
C123 C124 1.388(18) . ?
C123 H123 0.9500 . ?
C124 C125 1.386(17) . ?
C124 H124 0.9500 . ?
C125 C126 1.408(14) . ?
C125 H125 0.9500 . ?
O1S C1S 1.431(14) . ?
O1S C4S 1.435(13) . ?
C1S C2S 1.526(16) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.507(16) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.536(17) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?

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
O13 Dy1 O12 138.1(3) . . ?
O13 Dy1 O11 103.9(2) . . ?
O12 Dy1 O11 88.0(3) . . ?
O13 Dy1 O11 144.0(3) . 3_666 ?
O12 Dy1 O11 77.9(2) . 3_666 ?
O11 Dy1 O11 70.5(3) . 3_666 ?
O13 Dy1 N11 66.5(3) . . ?
O12 Dy1 N11 77.4(3) . . ?
O11 Dy1 N11 78.0(3) . . ?
O11 Dy1 N11 140.2(3) 3_666 . ?
O13 Dy1 N14 72.6(3) . . ?
O12 Dy1 N14 149.2(3) . . ?
O11 Dy1 N14 80.7(3) . . ?
O11 Dy1 N14 71.4(3) 3_666 . ?
N11 Dy1 N14 127.0(3) . . ?
O13 Dy1 N13 86.0(3) . . ?
O12 Dy1 N13 107.4(3) . . ?
O11 Dy1 N13 144.5(3) . . ?
O11 Dy1 N13 81.6(3) 3_666 . ?
N11 Dy1 N13 135.8(3) . . ?
N14 Dy1 N13 69.7(3) . . ?
O13 Dy1 N12 75.1(3) . . ?
O12 Dy1 N12 73.5(3) . . ?
O11 Dy1 N12 146.4(3) . . ?
O11 Dy1 N12 129.5(3) 3_666 . ?
N11 Dy1 N12 70.8(3) . . ?
N14 Dy1 N12 128.5(3) . . ?
N13 Dy1 N12 69.0(3) . . ?
O13 Dy1 Dy1 130.82(18) . 3_666 ?
O12 Dy1 Dy1 81.16(19) . 3_666 ?
O11 Dy1 Dy1 36.60(17) . 3_666 ?
O11 Dy1 Dy1 33.86(15) 3_666 3_666 ?
N11 Dy1 Dy1 111.3(2) . 3_666 ?
N14 Dy1 Dy1 72.69(19) . 3_666 ?
N13 Dy1 Dy1 112.8(2) . 3_666 ?
N12 Dy1 Dy1 153.5(2) . 3_666 ?
C100 O11 Dy1 124.9(6) . . ?
C100 O11 Dy1 124.8(6) . 3_666 ?
Dy1 O11 Dy1 109.5(3) . 3_666 ?
C113 O12 Dy1 140.2(7) . . ?
C126 O13 Dy1 141.5(6) . . ?
C106 N11 C114 112.5(8) . . ?
C106 N11 Dy1 116.4(6) . . ?
C114 N11 Dy1 114.4(6) . . ?
C106 N11 H11 103.8 . . ?
C114 N11 H11 103.8 . . ?
Dy1 N11 H11 103.8 . . ?
C107 N12 C115 111.6(9) . . ?
C107 N12 C116 107.6(8) . . ?
C115 N12 C116 109.1(8) . . ?
C107 N12 Dy1 114.4(6) . . ?
C115 N12 Dy1 108.3(6) . . ?
C116 N12 Dy1 105.6(6) . . ?
C117 N13 C118 111.3(9) . . ?
C117 N13 Dy1 113.7(7) . . ?
C118 N13 Dy1 108.3(6) . . ?
C117 N13 H13 107.7 . . ?
C118 N13 H13 107.7 . . ?
Dy1 N13 H13 107.7 . . ?
C119 N14 C120 112.7(8) . . ?
C119 N14 Dy1 111.7(6) . . ?
C120 N14 Dy1 115.2(6) . . ?
C119 N14 H14 105.4 . . ?
C120 N14 H14 105.4 . . ?
Dy1 N14 H14 105.4 . . ?
O11 C100 C105 122.8(9) . . ?
O11 C100 C101 118.9(10) . . ?
C105 C100 C101 118.3(9) . . ?
C102 C101 C100 120.3(11) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C103 C102 C101 120.3(11) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 120.6(10) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
C105 C104 C103 119.7(11) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 C100 120.7(11) . . ?
C104 C105 C106 118.7(10) . . ?
C100 C105 C106 120.5(9) . . ?
N11 C106 C105 111.5(9) . . ?
N11 C106 H10A 109.3 . . ?
C105 C106 H10A 109.3 . . ?
N11 C106 H10B 109.3 . . ?
C105 C106 H10B 109.3 . . ?
H10A C106 H10B 108.0 . . ?
N12 C107 C108 116.3(9) . . ?
N12 C107 H10C 108.2 . . ?
C108 C107 H10C 108.2 . . ?
N12 C107 H10D 108.2 . . ?
C108 C107 H10D 108.2 . . ?
H10C C107 H10D 107.4 . . ?
C109 C108 C113 119.9(11) . . ?
C109 C108 C107 122.2(10) . . ?
C113 C108 C107 117.9(10) . . ?
C110 C109 C108 121.3(11) . . ?
C110 C109 H109 119.3 . . ?
C108 C109 H109 119.3 . . ?
C111 C110 C109 118.8(11) . . ?
C111 C110 H110 120.6 . . ?
C109 C110 H110 120.6 . . ?
C110 C111 C112 122.3(12) . . ?
C110 C111 H111 118.9 . . ?
C112 C111 H111 118.9 . . ?
C113 C112 C111 119.2(10) . . ?
C113 C112 H112 120.4 . . ?
C111 C112 H112 120.4 . . ?
O12 C113 C112 120.9(10) . . ?
O12 C113 C108 120.7(10) . . ?
C112 C113 C108 118.4(10) . . ?
N11 C114 C115 111.5(9) . . ?
N11 C114 H11A 109.3 . . ?
C115 C114 H11A 109.3 . . ?
N11 C114 H11B 109.3 . . ?
C115 C114 H11B 109.3 . . ?
H11A C114 H11B 108.0 . . ?
N12 C115 C114 114.6(9) . . ?
N12 C115 H11C 108.6 . . ?
C114 C115 H11C 108.6 . . ?
N12 C115 H11D 108.6 . . ?
C114 C115 H11D 108.6 . . ?
H11C C115 H11D 107.6 . . ?
N12 C116 C117 112.6(9) . . ?
N12 C116 H11E 109.1 . . ?
C117 C116 H11E 109.1 . . ?
N12 C116 H11F 109.1 . . ?
C117 C116 H11F 109.1 . . ?
H11E C116 H11F 107.8 . . ?
N13 C117 C116 111.7(8) . . ?
N13 C117 H11G 109.3 . . ?
C116 C117 H11G 109.3 . . ?
N13 C117 H11H 109.3 . . ?
C116 C117 H11H 109.3 . . ?
H11G C117 H11H 107.9 . . ?
N13 C118 C119 110.4(9) . . ?
N13 C118 H11I 109.6 . . ?
C119 C118 H11I 109.6 . . ?
N13 C118 H11J 109.6 . . ?
C119 C118 H11J 109.6 . . ?
H11I C118 H11J 108.1 . . ?
N14 C119 C118 112.3(9) . . ?
N14 C119 H11K 109.2 . . ?
C118 C119 H11K 109.2 . . ?
N14 C119 H11L 109.2 . . ?
C118 C119 H11L 109.2 . . ?
H11K C119 H11L 107.9 . . ?
C121 C120 N14 115.2(8) . . ?
C121 C120 H12A 108.5 . . ?
N14 C120 H12A 108.5 . . ?
C121 C120 H12B 108.5 . . ?
N14 C120 H12B 108.5 . . ?
H12A C120 H12B 107.5 . . ?
C122 C121 C126 119.7(10) . . ?
C122 C121 C120 121.8(10) . . ?
C126 C121 C120 118.5(10) . . ?
C121 C122 C123 121.7(11) . . ?
C121 C122 H122 119.1 . . ?
C123 C122 H122 119.1 . . ?
C124 C123 C122 119.4(11) . . ?
C124 C123 H123 120.3 . . ?
C122 C123 H123 120.3 . . ?
C125 C124 C123 119.6(11) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 121.9(11) . . ?
C124 C125 H125 119.0 . . ?
C126 C125 H125 119.0 . . ?
O13 C126 C125 122.8(9) . . ?
O13 C126 C121 119.7(9) . . ?
C125 C126 C121 117.6(10) . . ?
C1S O1S C4S 109.5(9) . . ?
O1S C1S C2S 105.3(9) . . ?
O1S C1S H1S1 110.7 . . ?
C2S C1S H1S1 110.7 . . ?
O1S C1S H1S2 110.7 . . ?
C2S C1S H1S2 110.7 . . ?
H1S1 C1S H1S2 108.8 . . ?
C3S C2S C1S 102.9(9) . . ?
C3S C2S H2S1 111.2 . . ?
C1S C2S H2S1 111.2 . . ?
C3S C2S H2S2 111.2 . . ?
C1S C2S H2S2 111.2 . . ?
H2S1 C2S H2S2 109.1 . . ?
C2S C3S C4S 102.3(9) . . ?
C2S C3S H3S1 111.3 . . ?
C4S C3S H3S1 111.3 . . ?
C2S C3S H3S2 111.3 . . ?
C4S C3S H3S2 111.3 . . ?
H3S1 C3S H3S2 109.2 . . ?
O1S C4S C3S 107.2(9) . . ?
O1S C4S H4S1 110.3 . . ?
C3S C4S H4S1 110.3 . . ?
O1S C4S H4S2 110.3 . . ?
C3S C4S H4S2 110.3 . . ?
H4S1 C4S H4S2 108.5 . . ?

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 O11 C100 C105 -55.2(12) . . . . ?
Dy1 O11 C100 C105 135.7(8) 3_666 . . . ?
Dy1 O11 C100 C101 126.4(9) . . . . ?
Dy1 O11 C100 C101 -42.7(12) 3_666 . . . ?
O11 C100 C101 C102 178.0(10) . . . . ?
C105 C100 C101 C102 -0.5(16) . . . . ?
C100 C101 C102 C103 -1.0(18) . . . . ?
C101 C102 C103 C104 2.4(19) . . . . ?
C102 C103 C104 C105 -2.3(18) . . . . ?
C103 C104 C105 C100 0.7(17) . . . . ?
C103 C104 C105 C106 177.0(11) . . . . ?
O11 C100 C105 C104 -177.8(10) . . . . ?
C101 C100 C105 C104 0.7(16) . . . . ?
O11 C100 C105 C106 6.0(16) . . . . ?
C101 C100 C105 C106 -175.6(10) . . . . ?
C114 N11 C106 C105 160.7(9) . . . . ?
Dy1 N11 C106 C105 -64.4(10) . . . . ?
C104 C105 C106 N11 -118.6(11) . . . . ?
C100 C105 C106 N11 57.7(13) . . . . ?
C115 N12 C107 C108 56.0(12) . . . . ?
C116 N12 C107 C108 175.7(9) . . . . ?
Dy1 N12 C107 C108 -67.4(10) . . . . ?
N12 C107 C108 C109 -124.5(11) . . . . ?
N12 C107 C108 C113 57.7(14) . . . . ?
C113 C108 C109 C110 0.8(17) . . . . ?
C107 C108 C109 C110 -176.9(10) . . . . ?
C108 C109 C110 C111 -1.6(17) . . . . ?
C109 C110 C111 C112 0.9(17) . . . . ?
C110 C111 C112 C113 0.4(16) . . . . ?
Dy1 O12 C113 C112 137.6(9) . . . . ?
Dy1 O12 C113 C108 -41.1(16) . . . . ?
C111 C112 C113 O12 -179.9(9) . . . . ?
C111 C112 C113 C108 -1.1(15) . . . . ?
C109 C108 C113 O12 179.3(10) . . . . ?
C107 C108 C113 O12 -2.8(15) . . . . ?
C109 C108 C113 C112 0.5(16) . . . . ?
C107 C108 C113 C112 178.4(9) . . . . ?
C106 N11 C114 C115 171.5(9) . . . . ?
Dy1 N11 C114 C115 35.7(10) . . . . ?
C107 N12 C115 C114 -85.4(11) . . . . ?
C116 N12 C115 C114 155.8(9) . . . . ?
Dy1 N12 C115 C114 41.4(10) . . . . ?
N11 C114 C115 N12 -53.4(12) . . . . ?
C107 N12 C116 C117 66.4(11) . . . . ?
C115 N12 C116 C117 -172.3(8) . . . . ?
Dy1 N12 C116 C117 -56.1(9) . . . . ?
C118 N13 C117 C116 97.3(11) . . . . ?
Dy1 N13 C117 C116 -25.4(11) . . . . ?
N12 C116 C117 N13 57.0(12) . . . . ?
C117 N13 C118 C119 -175.6(8) . . . . ?
Dy1 N13 C118 C119 -49.8(10) . . . . ?
C120 N14 C119 C118 94.1(10) . . . . ?
Dy1 N14 C119 C118 -37.4(11) . . . . ?
N13 C118 C119 N14 60.8(12) . . . . ?
C119 N14 C120 C121 -60.6(11) . . . . ?
Dy1 N14 C120 C121 69.2(10) . . . . ?
N14 C120 C121 C122 123.9(11) . . . . ?
N14 C120 C121 C126 -56.1(13) . . . . ?
C126 C121 C122 C123 -2.6(17) . . . . ?
C120 C121 C122 C123 177.3(10) . . . . ?
C121 C122 C123 C124 2.1(18) . . . . ?
C122 C123 C124 C125 -1.5(17) . . . . ?
C123 C124 C125 C126 1.6(17) . . . . ?
Dy1 O13 C126 C125 -140.5(9) . . . . ?
Dy1 O13 C126 C121 40.0(15) . . . . ?
C124 C125 C126 O13 178.5(10) . . . . ?
C124 C125 C126 C121 -2.0(15) . . . . ?
C122 C121 C126 O13 -178.0(9) . . . . ?
C120 C121 C126 O13 2.1(14) . . . . ?
C122 C121 C126 C125 2.5(15) . . . . ?
C120 C121 C126 C125 -177.5(9) . . . . ?
C4S O1S C1S C2S 20.3(13) . . . . ?
O1S C1S C2S C3S -34.2(12) . . . . ?
C1S C2S C3S C4S 33.8(12) . . . . ?
C1S O1S C4S C3S 1.6(13) . . . . ?
C2S C3S C4S O1S -22.8(12) . . . . ?

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
_geom_hbond_publ_flag
N14 H14 O12 1.00 1.95 2.898(11) 158.1 3_666 yes
C101 H101 O12 0.95 2.47 3.257(13) 140.7 3_666 yes
C116 H11F O13 0.99 2.53 3.122(13) 118.4 . yes

_refine_diff_density_max         6.004
_refine_diff_density_min         -2.599
_refine_diff_density_rms         0.348



_exptl_crystal_preparation       'Magnetic properties'
