# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20160507a
_database_code_depnum_ccdc_archive 'CCDC 2038513'
loop_
_audit_author_name
_audit_author_address
'Hao-Ling Sun'
;College of Chemistry Beijing Normal University
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2018-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 Dy N3 O7'
_chemical_formula_sum            'C14 H10 Dy N3 O7'
_chemical_formula_weight         494.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N10 O10 Dy1'
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'

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

_cell_length_a                   8.2164(6)
_cell_length_b                   22.0828(17)
_cell_length_c                   8.6795(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.835(9)
_cell_angle_gamma                90
_cell_volume                     1461.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1537
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.5430
_cell_measurement_theta_min      4.0050
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6175
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.451
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  29.00   1.00    3.00    --  -11.20 -99.00-120.00   47
  2  ω    -22.00  79.00   1.00    3.00    --   12.45  19.00-150.00  101
  3  ω    -30.00   6.00   1.00    3.00    --   12.45 -19.00-150.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0263239000
_diffrn_orient_matrix_UB_12      0.0303787000
_diffrn_orient_matrix_UB_13      0.0036164000
_diffrn_orient_matrix_UB_21      -0.0179702000
_diffrn_orient_matrix_UB_22      -0.0069668000
_diffrn_orient_matrix_UB_23      0.0718954000
_diffrn_orient_matrix_UB_31      0.0873545000
_diffrn_orient_matrix_UB_32      0.0077297000
_diffrn_orient_matrix_UB_33      0.0507244000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2028
_reflns_number_total             2766
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.33612(4) 0.57297(2) 0.97491(5) 0.01283(14) Uani 1 1 d . . . . .
O1 O 0.5524(6) 0.5983(3) 0.8722(7) 0.0223(15) Uani 1 1 d . . . . .
O2 O 0.2722(6) 0.5006(3) 1.1437(7) 0.0219(15) Uani 1 1 d . . . . .
H2A H 0.1608 0.4909 1.1017 0.033 Uiso 1 1 d GR . . . .
H2B H 0.2849 0.5161 1.2404 0.033 Uiso 1 1 d GR . . . .
O3 O 0.3832(6) 0.4867(3) 0.8409(7) 0.0189(14) Uani 1 1 d . . . . .
O4 O 0.4488(6) 0.4005(3) 0.7537(7) 0.0195(14) Uani 1 1 d . . . . .
O5 O -0.0226(6) 0.4630(3) 0.1899(7) 0.0233(15) Uani 1 1 d . . . . .
O6 O -0.1361(6) 0.3890(3) 0.2838(7) 0.0273(16) Uani 1 1 d . . . . .
O7 O 0.7132(6) 0.6639(3) 0.7923(8) 0.0313(17) Uani 1 1 d . . . . .
N1 N 0.3905(7) 0.6835(3) 0.9643(8) 0.0135(16) Uani 1 1 d . . . . .
N2 N 0.1527(7) 0.6430(3) 1.0828(8) 0.0158(16) Uani 1 1 d . . . . .
N3 N 0.3298(8) 0.7850(4) 1.0121(9) 0.0244(19) Uani 1 1 d . . . . .
C1 C 0.6030(8) 0.6521(4) 0.8497(10) 0.015(2) Uani 1 1 d . . . . .
C2 C 0.5106(9) 0.7014(4) 0.9052(10) 0.017(2) Uani 1 1 d . . . . .
C3 C 0.5470(10) 0.7618(5) 0.8980(11) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.6306 0.7749 0.8569 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4533(10) 0.8021(4) 0.9547(10) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.4772 0.8432 0.9530 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3040(9) 0.7261(4) 1.0119(10) 0.019(2) Uani 1 1 d . . . . .
C6 C 0.1688(9) 0.7045(4) 1.0745(10) 0.015(2) Uani 1 1 d . . . . .
C7 C 0.0698(8) 0.7452(4) 1.1221(9) 0.017(2) Uani 1 1 d . . . . .
H7 H 0.0849 0.7866 1.1130 0.020 Uiso 1 1 calc R . . . .
C8 C -0.0526(10) 0.7240(5) 1.1837(11) 0.027(2) Uani 1 1 d . . . . .
H8 H -0.1223 0.7503 1.2159 0.033 Uiso 1 1 calc R . . . .
C9 C -0.0668(10) 0.6622(5) 1.1952(11) 0.025(2) Uani 1 1 d . . . . .
H9 H -0.1451 0.6462 1.2389 0.030 Uiso 1 1 calc R . . . .
C10 C 0.0336(10) 0.6241(5) 1.1427(12) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.049(10) 0.578(5) 1.175(12) 0.05(3) Uiso 1 1 d . . . . .
C11 C 0.3581(9) 0.4481(4) 0.7254(10) 0.017(2) Uani 1 1 d . . . . .
C12 C 0.2203(9) 0.4602(4) 0.5596(11) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.1833 0.4999 0.5317 0.027 Uiso 1 1 calc R . . . .
C13 C 0.1491(8) 0.4175(4) 0.4519(10) 0.018(2) Uani 1 1 d . . . . .
H13 H 0.2010 0.3794 0.4726 0.021 Uiso 1 1 calc R . . . .
C14 C -0.0106(9) 0.4255(4) 0.2972(10) 0.019(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.333(5) . ?
Dy1 O2 2.356(6) . ?
Dy1 O3 2.621(5) 3_667 ?
Dy1 O3 2.337(6) . ?
Dy1 O4 2.433(5) 3_667 ?
Dy1 O5 2.564(5) 3_566 ?
Dy1 O6 2.388(5) 3_566 ?
Dy1 N1 2.489(7) . ?
Dy1 N2 2.568(7) . ?
Dy1 C11 2.904(7) 3_667 ?
Dy1 C14 2.835(7) 3_566 ?
O1 C1 1.297(10) . ?
O2 H2A 0.8758 . ?
O2 H2B 0.8762 . ?
O3 Dy1 2.621(5) 3_667 ?
O3 C11 1.274(10) . ?
O4 Dy1 2.433(5) 3_667 ?
O4 C11 1.257(10) . ?
O5 Dy1 2.564(5) 3_566 ?
O5 C14 1.223(10) . ?
O6 Dy1 2.388(5) 3_566 ?
O6 C14 1.279(9) . ?
O7 C1 1.212(9) . ?
N1 C2 1.330(9) . ?
N1 C5 1.335(10) . ?
N2 C6 1.369(11) . ?
N2 C10 1.334(11) . ?
N3 C4 1.341(10) . ?
N3 C5 1.317(11) . ?
C1 C2 1.507(12) . ?
C2 C3 1.373(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.485(11) . ?
C6 C7 1.375(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(13) . ?
C10 H10 1.06(10) . ?
C11 Dy1 2.904(7) 3_667 ?
C11 C12 1.487(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.304(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.498(10) . ?
C14 Dy1 2.835(7) 3_566 ?

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 141.07(19) . . ?
O1 Dy1 O3 73.4(2) . . ?
O1 Dy1 O3 74.41(19) . 3_667 ?
O1 Dy1 O4 86.00(19) . 3_667 ?
O1 Dy1 O5 127.7(2) . 3_566 ?
O1 Dy1 O6 84.95(19) . 3_566 ?
O1 Dy1 N1 65.1(2) . . ?
O1 Dy1 N2 129.0(2) . . ?
O1 Dy1 C11 81.5(2) . 3_667 ?
O1 Dy1 C14 107.2(2) . 3_566 ?
O2 Dy1 O3 68.20(17) . 3_667 ?
O2 Dy1 O4 79.1(2) . 3_667 ?
O2 Dy1 O5 74.11(19) . 3_566 ?
O2 Dy1 O6 126.05(19) . 3_566 ?
O2 Dy1 N1 140.6(2) . . ?
O2 Dy1 N2 83.4(2) . . ?
O2 Dy1 C11 69.7(2) . 3_667 ?
O2 Dy1 C14 99.6(2) . 3_566 ?
O3 Dy1 O2 82.7(2) . . ?
O3 Dy1 O3 67.8(2) . 3_667 ?
O3 Dy1 O4 118.86(18) . 3_667 ?
O3 Dy1 O5 77.75(18) . 3_566 ?
O3 Dy1 O6 90.1(2) . 3_566 ?
O3 Dy1 N1 135.7(2) . . ?
O3 Dy1 N2 154.25(18) . . ?
O3 Dy1 C11 93.9(2) . 3_667 ?
O3 Dy1 C11 26.0(2) 3_667 3_667 ?
O3 Dy1 C14 149.1(2) 3_667 3_566 ?
O3 Dy1 C14 82.8(2) . 3_566 ?
O4 Dy1 O3 51.16(18) 3_667 3_667 ?
O4 Dy1 O5 146.31(19) 3_667 3_566 ?
O4 Dy1 N1 74.0(2) 3_667 . ?
O4 Dy1 N2 79.37(18) 3_667 . ?
O4 Dy1 C11 25.3(2) 3_667 3_667 ?
O4 Dy1 C14 157.6(2) 3_667 3_566 ?
O5 Dy1 O3 131.14(19) 3_566 3_667 ?
O5 Dy1 N2 77.64(19) 3_566 . ?
O5 Dy1 C11 143.6(2) 3_566 3_667 ?
O5 Dy1 C14 25.6(2) 3_566 3_566 ?
O6 Dy1 O3 153.12(19) 3_566 3_667 ?
O6 Dy1 O4 145.5(2) 3_566 3_667 ?
O6 Dy1 O5 52.20(19) 3_566 3_566 ?
O6 Dy1 N1 72.0(2) 3_566 . ?
O6 Dy1 N2 80.7(2) 3_566 . ?
O6 Dy1 C11 164.2(2) 3_566 3_667 ?
O6 Dy1 C14 26.6(2) 3_566 3_566 ?
N1 Dy1 O3 112.74(18) . 3_667 ?
N1 Dy1 O5 116.12(18) . 3_566 ?
N1 Dy1 N2 63.9(2) . . ?
N1 Dy1 C11 94.7(2) . 3_667 ?
N1 Dy1 C14 94.8(2) . 3_566 ?
N2 Dy1 O3 125.69(18) . 3_667 ?
N2 Dy1 C11 101.5(2) . 3_667 ?
N2 Dy1 C14 78.3(2) . 3_566 ?
C14 Dy1 C11 169.2(3) 3_566 3_667 ?
C1 O1 Dy1 127.6(5) . . ?
Dy1 O2 H2A 110.3 . . ?
Dy1 O2 H2B 110.8 . . ?
H2A O2 H2B 103.2 . . ?
Dy1 O3 Dy1 112.2(2) . 3_667 ?
C11 O3 Dy1 89.5(4) . 3_667 ?
C11 O3 Dy1 158.3(5) . . ?
C11 O4 Dy1 98.8(5) . 3_667 ?
C14 O5 Dy1 89.7(5) . 3_566 ?
C14 O6 Dy1 96.6(5) . 3_566 ?
C2 N1 Dy1 118.4(6) . . ?
C2 N1 C5 117.8(8) . . ?
C5 N1 Dy1 123.8(5) . . ?
C6 N2 Dy1 119.8(5) . . ?
C10 N2 Dy1 124.6(6) . . ?
C10 N2 C6 115.5(8) . . ?
C5 N3 C4 114.9(8) . . ?
O1 C1 C2 112.7(7) . . ?
O7 C1 O1 126.1(8) . . ?
O7 C1 C2 121.2(8) . . ?
N1 C2 C1 116.3(7) . . ?
N1 C2 C3 120.8(8) . . ?
C3 C2 C1 122.9(8) . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 116.7(8) . . ?
C4 C3 H3 121.6 . . ?
N3 C4 C3 123.3(9) . . ?
N3 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
N1 C5 C6 116.3(8) . . ?
N3 C5 N1 126.4(8) . . ?
N3 C5 C6 117.3(8) . . ?
N2 C6 C5 116.0(7) . . ?
N2 C6 C7 123.5(7) . . ?
C7 C6 C5 120.5(8) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(9) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 121.4 . . ?
C9 C8 C7 117.2(9) . . ?
C9 C8 H8 121.4 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(9) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 123.9(10) . . ?
N2 C10 H10 112(5) . . ?
C9 C10 H10 122(5) . . ?
O3 C11 Dy1 64.5(4) . 3_667 ?
O3 C11 C12 118.9(8) . . ?
O4 C11 Dy1 55.9(4) . 3_667 ?
O4 C11 O3 119.7(7) . . ?
O4 C11 C12 121.5(8) . . ?
C12 C11 Dy1 171.6(6) . 3_667 ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.7(8) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 H13 117.7 . . ?
C12 C13 C14 124.5(8) . . ?
C14 C13 H13 117.7 . . ?
O5 C14 Dy1 64.8(4) . 3_566 ?
O5 C14 O6 121.5(7) . . ?
O5 C14 C13 123.9(7) . . ?
O6 C14 Dy1 56.8(4) . 3_566 ?
O6 C14 C13 114.5(8) . . ?
C13 C14 Dy1 171.3(6) . 3_566 ?

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 O7 -178.2(6) . . . . ?
Dy1 O1 C1 C2 2.5(9) . . . . ?
Dy1 O3 C11 Dy1 177.6(15) . . . 3_667 ?
Dy1 O3 C11 O4 -173.2(9) . . . . ?
Dy1 O3 C11 O4 9.2(7) 3_667 . . . ?
Dy1 O3 C11 C12 -171.3(7) 3_667 . . . ?
Dy1 O3 C11 C12 6.3(19) . . . . ?
Dy1 O4 C11 O3 -10.1(8) 3_667 . . . ?
Dy1 O4 C11 C12 170.4(6) 3_667 . . . ?
Dy1 O5 C14 O6 1.3(9) 3_566 . . . ?
Dy1 O5 C14 C13 -179.3(8) 3_566 . . . ?
Dy1 O6 C14 O5 -1.4(10) 3_566 . . . ?
Dy1 O6 C14 C13 179.1(6) 3_566 . . . ?
Dy1 N1 C2 C1 0.0(8) . . . . ?
Dy1 N1 C2 C3 -179.4(6) . . . . ?
Dy1 N1 C5 N3 178.5(6) . . . . ?
Dy1 N1 C5 C6 0.2(9) . . . . ?
Dy1 N2 C6 C5 -4.0(9) . . . . ?
Dy1 N2 C6 C7 176.8(5) . . . . ?
Dy1 N2 C10 C9 -178.0(6) . . . . ?
O1 C1 C2 N1 -1.5(10) . . . . ?
O1 C1 C2 C3 178.0(8) . . . . ?
O3 C11 C12 C13 -158.7(8) . . . . ?
O4 C11 C12 C13 20.8(12) . . . . ?
O7 C1 C2 N1 179.2(7) . . . . ?
O7 C1 C2 C3 -1.4(12) . . . . ?
N1 C2 C3 C4 0.0(12) . . . . ?
N1 C5 C6 N2 2.5(10) . . . . ?
N1 C5 C6 C7 -178.2(7) . . . . ?
N2 C6 C7 C8 0.6(12) . . . . ?
N3 C5 C6 N2 -175.9(7) . . . . ?
N3 C5 C6 C7 3.3(11) . . . . ?
C1 C2 C3 C4 -179.4(7) . . . . ?
C2 N1 C5 N3 -2.7(12) . . . . ?
C2 N1 C5 C6 179.0(6) . . . . ?
C2 C3 C4 N3 -1.2(13) . . . . ?
C4 N3 C5 N1 1.6(12) . . . . ?
C4 N3 C5 C6 179.9(7) . . . . ?
C5 N1 C2 C1 -178.8(6) . . . . ?
C5 N1 C2 C3 1.7(11) . . . . ?
C5 N3 C4 C3 0.5(12) . . . . ?
C5 C6 C7 C8 -178.5(7) . . . . ?
C6 N2 C10 C9 -0.7(12) . . . . ?
C6 C7 C8 C9 0.6(12) . . . . ?
C7 C8 C9 C10 -1.8(13) . . . . ?
C8 C9 C10 N2 2.0(14) . . . . ?
C10 N2 C6 C5 178.6(7) . . . . ?
C10 N2 C6 C7 -0.6(11) . . . . ?
C11 C12 C13 C14 168.7(8) . . . . ?
C12 C13 C14 O5 56.8(13) . . . . ?
C12 C13 C14 O6 -123.8(10) . . . . ?

_olex2_date_sample_data_collection 2016-05-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.502
####################################################################### 
# 
# 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_20180630a
_database_code_depnum_ccdc_archive 'CCDC 2038515'
loop_
_audit_author_name
_audit_author_address
'Hao-Ling Sun'
;College of Chemistry Beijing Normal University
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 Dy N3 O7'
_chemical_formula_sum            'C17 H18 Dy N3 O7'
_chemical_formula_weight         538.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N3 O3 Dy1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.0805(6)
_cell_length_b                   10.8611(9)
_cell_length_c                   11.6076(8)
_cell_angle_alpha                65.480(8)
_cell_angle_beta                 84.719(6)
_cell_angle_gamma                85.527(6)
_cell_volume                     922.02(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3198
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.1500
_cell_measurement_theta_min      4.4710
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.405
_exptl_absorpt_coefficient_mu    22.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5455
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.195
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  25.00   1.00    7.50    --  -39.74  57.00-150.00   87
  2  ω   -112.00 -16.00   1.00    7.50    --  -39.74 -57.00  60.00   96
  3  ω    -63.00  33.00   1.00    7.50    --  -39.74  37.00   0.00   96
  4  ω     87.00 112.00   1.00    7.50    --   39.74 178.00-180.00   25
  5  ω     91.00 129.00   1.00    7.50    --   39.74 178.00  60.00   38
  6  ω     83.00 110.00   1.00   45.00    --  107.19  30.00  90.00   27
  7  ω     42.00 113.00   1.00   45.00    --  107.19-125.00 -30.00   71
  8  ω     84.00 171.00   1.00   45.00    --  107.19  61.00 150.00   87
  9  ω     82.00 172.00   1.00   45.00    --  107.19  61.00-150.00   90
 10  ω     95.00 168.00   1.00   45.00    --  107.19 125.00  90.00   73
 11  ω    113.00 138.00   1.00   45.00    --  107.19 125.00 150.00   25
 12  ω     36.00 135.00   1.00   45.00    --  107.19 -61.00  60.00   99
 13  ω     37.00  93.00   1.00   45.00    --  107.19 -94.00  30.00   56
 14  ω    106.00 167.00   1.00   45.00    --  107.19  45.00 -90.00   61
 15  ω     46.00  94.00   1.00   45.00    --  107.19 -94.00-150.00   48
 16  ω     85.00 121.00   1.00   45.00    --  107.19-125.00 150.00   36
 17  ω     65.00 116.00   1.00   45.00    --  107.19 -45.00 150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0634309000
_diffrn_orient_matrix_UB_12      0.0102911000
_diffrn_orient_matrix_UB_13      0.1167243000
_diffrn_orient_matrix_UB_21      0.0847702000
_diffrn_orient_matrix_UB_22      -0.1423089000
_diffrn_orient_matrix_UB_23      0.0393217000
_diffrn_orient_matrix_UB_31      0.1597503000
_diffrn_orient_matrix_UB_32      0.0632076000
_diffrn_orient_matrix_UB_33      -0.0787511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2960
_reflns_number_total             3250
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.659
_refine_diff_density_min         -2.056
_refine_diff_density_rms         0.352
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1778P)²+5.0436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O2(H2A,H2B)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.66084(6) 0.84509(6) 0.10190(5) 0.0183(3) Uani 1 1 d . . . . .
O1 O 0.3986(10) 0.7952(9) 0.2045(8) 0.0261(17) Uani 1 1 d . . . . .
O2 O 0.8012(10) 0.9890(9) -0.0898(8) 0.0261(17) Uani 1 1 d . . . . .
H2A H 0.9087 0.9831 -0.0824 0.039 Uiso 1 1 d GR . . . .
H2B H 0.7749 1.0741 -0.1062 0.039 Uiso 1 1 d GR . . . .
O3 O 0.4639(9) 0.9416(8) 0.9229(7) 0.0212(16) Uani 1 1 d . . . . .
O4 O 0.6064(10) 0.7548(8) 0.9480(8) 0.0257(17) Uani 1 1 d . . . . .
O5 O 0.8821(10) 0.9353(9) 0.1616(8) 0.0259(18) Uani 1 1 d . . . . .
O6 O 0.7116(11) 0.8134(10) 0.3152(8) 0.032(2) Uani 1 1 d . . . . .
O7 O 0.2162(15) 0.6578(12) 0.3472(13) 0.057(3) Uani 1 1 d . . . . .
N1 N 0.6225(12) 0.6006(10) 0.2378(9) 0.0227(19) Uani 1 1 d . . . . .
N2 N 0.9123(12) 0.6850(11) 0.1054(10) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.7305(15) 0.3718(11) 0.3276(11) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.3522(16) 0.6787(13) 0.2872(12) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.4799(15) 0.5664(13) 0.3116(12) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.4597(17) 0.4324(13) 0.3954(13) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.3625 0.4050 0.4469 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5910(19) 0.3412(14) 0.3988(14) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.5795 0.2514 0.4559 0.045 Uiso 1 1 calc R . . . .
C5 C 0.7428(16) 0.5054(13) 0.2507(12) 0.028(3) Uani 1 1 d . . . . .
C6 C 0.9028(15) 0.5484(12) 0.1731(11) 0.025(2) Uani 1 1 d . . . . .
C7 C 1.0294(17) 0.4568(14) 0.1695(15) 0.035(3) Uani 1 1 d . . . . .
H7 H 1.0166 0.3644 0.2153 0.042 Uiso 1 1 calc R . . . .
C8 C 1.1757(17) 0.5037(14) 0.0970(14) 0.035(3) Uani 1 1 d . . . . .
H8 H 1.2621 0.4436 0.0930 0.042 Uiso 1 1 calc R . . . .
C9 C 1.1903(16) 0.6409(14) 0.0312(14) 0.033(3) Uani 1 1 d . . . . .
H9 H 1.2879 0.6755 -0.0168 0.040 Uiso 1 1 calc R . . . .
C10 C 1.0571(15) 0.7272(13) 0.0374(13) 0.030(3) Uani 1 1 d . . . . .
H10 H 1.0685 0.8199 -0.0083 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5348(13) 0.8640(12) 0.8761(12) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.5439(16) 0.9073(14) 0.7345(12) 0.032(3) Uani 1 1 d . . . . .
H12A H 0.5481 1.0052 0.6926 0.038 Uiso 1 1 calc R . . . .
H12B H 0.4440 0.8815 0.7113 0.038 Uiso 1 1 calc R . . . .
C13 C 0.6965(16) 0.8433(14) 0.6883(12) 0.030(3) Uani 1 1 d . . . . .
H13A H 0.7923 0.8497 0.7298 0.036 Uiso 1 1 calc R . . . .
H13B H 0.6787 0.7479 0.7142 0.036 Uiso 1 1 calc R . . . .
C14 C 0.7361(16) 0.9074(14) 0.5457(13) 0.032(3) Uani 1 1 d . . . . .
H14A H 0.7558 1.0026 0.5186 0.038 Uiso 1 1 calc R . . . .
H14B H 0.6418 0.9007 0.5030 0.038 Uiso 1 1 calc R . . . .
C15 C 0.8892(17) 0.8374(16) 0.5086(14) 0.036(3) Uani 1 1 d . . . . .
H15A H 0.9801 0.8381 0.5574 0.044 Uiso 1 1 calc R . . . .
H15B H 0.8656 0.7435 0.5319 0.044 Uiso 1 1 calc R . . . .
C16 C 0.9453(16) 0.9002(15) 0.3697(13) 0.033(3) Uani 1 1 d . . . . .
H16A H 0.9528 0.9967 0.3444 0.040 Uiso 1 1 calc R . . . .
H16B H 1.0568 0.8641 0.3599 0.040 Uiso 1 1 calc R . . . .
C17 C 0.8405(14) 0.8809(12) 0.2787(12) 0.024(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.320(8) . ?
Dy1 O2 2.368(8) . ?
Dy1 O3 2.367(8) 2_676 ?
Dy1 O3 2.547(8) 1_554 ?
Dy1 O4 2.452(9) 1_554 ?
Dy1 O5 2.388(8) . ?
Dy1 O6 2.423(9) . ?
Dy1 N1 2.490(10) . ?
Dy1 N2 2.561(10) . ?
Dy1 C11 2.821(12) 1_554 ?
O1 C1 1.290(16) . ?
O2 H2A 0.8749 . ?
O2 H2B 0.8749 . ?
O3 Dy1 2.367(8) 2_676 ?
O3 Dy1 2.547(8) 1_556 ?
O3 C11 1.257(14) . ?
O4 Dy1 2.452(9) 1_556 ?
O4 C11 1.264(15) . ?
O5 C17 1.261(16) . ?
O6 C17 1.258(16) . ?
O7 C1 1.229(17) . ?
N1 C2 1.349(16) . ?
N1 C5 1.334(16) . ?
N2 C6 1.365(16) . ?
N2 C10 1.347(17) . ?
N3 C4 1.31(2) . ?
N3 C5 1.357(18) . ?
C1 C2 1.484(18) . ?
C2 C3 1.387(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.494(19) . ?
C6 C7 1.380(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.39(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.37(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(18) . ?
C10 H10 0.9300 . ?
C11 Dy1 2.821(12) 1_556 ?
C11 C12 1.507(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.532(16) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.518(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.523(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.51(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.500(18) . ?

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 142.8(3) . . ?
O1 Dy1 O3 75.9(3) . 1_554 ?
O1 Dy1 O3 75.7(3) . 2_676 ?
O1 Dy1 O4 92.7(3) . 1_554 ?
O1 Dy1 O5 127.1(3) . . ?
O1 Dy1 O6 78.3(3) . . ?
O1 Dy1 N1 65.3(3) . . ?
O1 Dy1 N2 129.4(3) . . ?
O1 Dy1 C11 89.8(3) . 1_554 ?
O2 Dy1 O3 69.1(3) . 1_554 ?
O2 Dy1 O4 75.5(3) . 1_554 ?
O2 Dy1 O5 73.8(3) . . ?
O2 Dy1 O6 127.1(3) . . ?
O2 Dy1 N1 141.0(3) . . ?
O2 Dy1 N2 82.3(3) . . ?
O2 Dy1 C11 63.9(3) . 1_554 ?
O3 Dy1 O2 79.2(3) 2_676 . ?
O3 Dy1 O3 66.8(3) 2_676 1_554 ?
O3 Dy1 O4 118.2(3) 2_676 1_554 ?
O3 Dy1 O5 80.3(3) 2_676 . ?
O3 Dy1 O6 86.4(3) 2_676 . ?
O3 Dy1 N1 139.0(3) 2_676 . ?
O3 Dy1 N2 123.9(3) 1_554 . ?
O3 Dy1 N2 152.9(3) 2_676 . ?
O3 Dy1 C11 91.9(3) 2_676 1_554 ?
O3 Dy1 C11 26.5(3) 1_554 1_554 ?
O4 Dy1 O3 51.6(3) 1_554 1_554 ?
O4 Dy1 N1 77.2(3) 1_554 . ?
O4 Dy1 N2 75.4(3) 1_554 . ?
O4 Dy1 C11 26.6(3) 1_554 1_554 ?
O5 Dy1 O3 133.9(3) . 1_554 ?
O5 Dy1 O4 140.0(3) . 1_554 ?
O5 Dy1 O6 53.6(3) . . ?
O5 Dy1 N1 113.2(3) . . ?
O5 Dy1 N2 75.6(3) . . ?
O5 Dy1 C11 137.8(3) . 1_554 ?
O6 Dy1 O3 146.5(3) . 1_554 ?
O6 Dy1 O4 151.2(3) . 1_554 ?
O6 Dy1 N1 74.1(3) . . ?
O6 Dy1 N2 89.1(3) . . ?
O6 Dy1 C11 168.0(3) . 1_554 ?
N1 Dy1 O3 112.8(3) . 1_554 ?
N1 Dy1 N2 64.1(3) . . ?
N1 Dy1 C11 99.9(3) . 1_554 ?
N2 Dy1 C11 97.6(3) . 1_554 ?
C1 O1 Dy1 126.5(8) . . ?
Dy1 O2 H2A 110.9 . . ?
Dy1 O2 H2B 110.6 . . ?
H2A O2 H2B 103.3 . . ?
Dy1 O3 Dy1 113.2(3) 2_676 1_556 ?
C11 O3 Dy1 150.5(8) . 2_676 ?
C11 O3 Dy1 89.0(7) . 1_556 ?
C11 O4 Dy1 93.2(7) . 1_556 ?
C17 O5 Dy1 94.6(7) . . ?
C17 O6 Dy1 93.0(7) . . ?
C2 N1 Dy1 117.8(8) . . ?
C5 N1 Dy1 122.8(8) . . ?
C5 N1 C2 119.0(11) . . ?
C6 N2 Dy1 120.7(8) . . ?
C10 N2 Dy1 123.3(8) . . ?
C10 N2 C6 115.9(10) . . ?
C4 N3 C5 114.6(12) . . ?
O1 C1 C2 115.0(11) . . ?
O7 C1 O1 124.8(12) . . ?
O7 C1 C2 120.1(12) . . ?
N1 C2 C1 114.8(11) . . ?
N1 C2 C3 119.2(12) . . ?
C3 C2 C1 125.8(12) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 116.9(12) . . ?
C4 C3 H3 121.5 . . ?
N3 C4 C3 125.0(13) . . ?
N3 C4 H4 117.5 . . ?
C3 C4 H4 117.5 . . ?
N1 C5 N3 125.1(12) . . ?
N1 C5 C6 117.6(11) . . ?
N3 C5 C6 117.3(11) . . ?
N2 C6 C5 114.5(10) . . ?
N2 C6 C7 123.1(12) . . ?
C7 C6 C5 122.4(12) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.5(13) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.6(12) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(13) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 124.0(12) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
O3 C11 Dy1 64.5(6) . 1_556 ?
O3 C11 O4 119.3(11) . . ?
O3 C11 C12 119.5(11) . . ?
O4 C11 Dy1 60.2(6) . 1_556 ?
O4 C11 C12 121.0(10) . . ?
C12 C11 Dy1 152.7(8) . 1_556 ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.1(10) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.6(11) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.9(11) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.8(12) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 107.9 . . ?
C15 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C17 C16 C15 117.6(11) . . ?
C17 C16 H16A 107.9 . . ?
C17 C16 H16B 107.9 . . ?
O5 C17 C16 118.9(11) . . ?
O6 C17 O5 118.8(11) . . ?
O6 C17 C16 122.2(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.740
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_20171122a
_database_code_depnum_ccdc_archive 'CCDC 2038514'
loop_
_audit_author_name
_audit_author_address
'Hao-Ling Sun'
;College of Chemistry Beijing Normal University
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2018-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 Dy N3 O7'
_chemical_formula_sum            'C14 H12 Dy N3 O7'
_chemical_formula_weight         496.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   8.2270(6)
_cell_length_b                   21.8694(14)
_cell_length_c                   9.0571(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.008(9)
_cell_angle_gamma                90
_cell_volume                     1488.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2169
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.6160
_cell_measurement_theta_min      3.7330
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.517
_exptl_absorpt_coefficient_mu    5.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         3.289
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  10.00   1.00    1.00    --  -11.20 -99.00-150.00   26
  2  ω    -23.00  62.00   1.00    1.00    --  -11.20  57.00-180.00   85
  3  ω      0.00  73.00   1.00    1.00    --   12.45  37.00 120.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218216000
_diffrn_orient_matrix_UB_12      -0.0309544000
_diffrn_orient_matrix_UB_13      -0.0067733000
_diffrn_orient_matrix_UB_21      0.0844613000
_diffrn_orient_matrix_UB_22      0.0042980000
_diffrn_orient_matrix_UB_23      0.0645767000
_diffrn_orient_matrix_UB_31      -0.0360162000
_diffrn_orient_matrix_UB_32      -0.0086851000
_diffrn_orient_matrix_UB_33      0.0559689000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2468
_reflns_number_total             3224
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.67178(3) 0.57258(2) 0.03118(3) 0.01174(10) Uani 1 1 d . . . . .
O1 O 0.4626(5) 0.5990(2) 0.1343(5) 0.0215(11) Uani 1 1 d . . . . .
O2 O 0.7241(5) 0.5008(2) -0.1395(6) 0.0223(11) Uani 1 1 d . . . . .
H2A H 0.8267 0.4908 -0.1327 0.033 Uiso 1 1 d G . . . .
H2B H 0.6613 0.4689 -0.1509 0.033 Uiso 1 1 d G . . . .
O3 O 0.6205(5) 0.4827(2) 0.1463(5) 0.0171(10) Uani 1 1 d . . . . .
O4 O 0.5509(5) 0.3990(2) 0.2404(5) 0.0199(11) Uani 1 1 d . . . . .
O5 O 1.0124(5) 0.4602(2) 0.8186(5) 0.0212(11) Uani 1 1 d . . . . .
O6 O 1.1251(5) 0.3946(2) 0.7055(5) 0.0242(12) Uani 1 1 d . . . . .
O7 O 0.3068(5) 0.6661(3) 0.2115(5) 0.0295(13) Uani 1 1 d . . . . .
N1 N 0.6234(6) 0.6843(3) 0.0448(6) 0.0148(12) Uani 1 1 d . . . . .
N2 N 0.8567(6) 0.6449(3) -0.0706(6) 0.0184(13) Uani 1 1 d . . . . .
N3 N 0.6815(7) 0.7878(3) -0.0001(6) 0.0205(13) Uani 1 1 d . . . . .
C1 C 0.4160(7) 0.6532(3) 0.1569(7) 0.0159(15) Uani 1 1 d . . . . .
C2 C 0.5047(8) 0.7035(3) 0.1033(7) 0.0159(15) Uani 1 1 d . . . . .
C3 C 0.4711(8) 0.7648(4) 0.1115(8) 0.0219(16) Uani 1 1 d . . . . .
H3 H 0.3903 0.7782 0.1523 0.026 Uiso 1 1 calc R . . . .
C4 C 0.5627(8) 0.8058(3) 0.0564(7) 0.0216(16) Uani 1 1 d . . . . .
H4 H 0.5404 0.8474 0.0590 0.026 Uiso 1 1 calc R . . . .
C5 C 0.7072(7) 0.7284(3) -0.0019(7) 0.0140(14) Uani 1 1 d . . . . .
C6 C 0.8395(8) 0.7057(3) -0.0623(7) 0.0157(15) Uani 1 1 d . . . . .
C7 C 0.9383(8) 0.7478(3) -0.1081(7) 0.0199(16) Uani 1 1 d . . . . .
H7 H 0.9260 0.7896 -0.0965 0.024 Uiso 1 1 calc R . . . .
C8 C 1.0547(8) 0.7261(4) -0.1712(8) 0.0283(19) Uani 1 1 d . . . . .
H8 H 1.1208 0.7528 -0.2048 0.034 Uiso 1 1 calc R . . . .
C9 C 1.0701(9) 0.6634(4) -0.1828(8) 0.0278(18) Uani 1 1 d . . . . .
H9 H 1.1460 0.6475 -0.2262 0.033 Uiso 1 1 calc R . . . .
C10 C 0.9718(8) 0.6239(4) -0.1295(8) 0.0253(17) Uani 1 1 d . . . . .
H10 H 0.9865 0.5819 -0.1349 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6481(8) 0.4446(3) 0.2621(8) 0.0188(15) Uani 1 1 d . . . . .
C12 C 0.8053(8) 0.4572(4) 0.4198(7) 0.0248(17) Uani 1 1 d . . . . .
H12A H 0.8007 0.4996 0.4486 0.030 Uiso 1 1 calc R . . . .
H12B H 0.9136 0.4516 0.4031 0.030 Uiso 1 1 calc R . . . .
C13 C 0.8160(8) 0.4172(4) 0.5614(7) 0.0257(18) Uani 1 1 d . . . . .
H13A H 0.7218 0.4285 0.5946 0.031 Uiso 1 1 calc R . . . .
H13B H 0.7992 0.3747 0.5280 0.031 Uiso 1 1 calc R . . . .
C14 C 0.9938(8) 0.4247(4) 0.7019(7) 0.0163(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.340(4) . ?
Dy1 O2 2.362(5) . ?
Dy1 O3 2.585(4) 3_665 ?
Dy1 O3 2.342(5) . ?
Dy1 O4 2.475(4) 3_665 ?
Dy1 O5 2.498(4) 3_766 ?
Dy1 O6 2.398(4) 3_766 ?
Dy1 N1 2.486(6) . ?
Dy1 N2 2.610(5) . ?
Dy1 C11 2.904(7) 3_665 ?
Dy1 C14 2.829(6) 3_766 ?
O1 C1 1.287(8) . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8499 . ?
O3 Dy1 2.585(4) 3_665 ?
O3 C11 1.286(8) . ?
O4 Dy1 2.475(4) 3_665 ?
O4 C11 1.244(8) . ?
O5 Dy1 2.498(4) 3_766 ?
O5 C14 1.269(8) . ?
O6 Dy1 2.398(4) 3_766 ?
O6 C14 1.255(7) . ?
O7 C1 1.222(6) . ?
N1 C2 1.354(7) . ?
N1 C5 1.350(8) . ?
N2 C6 1.342(9) . ?
N2 C10 1.343(8) . ?
N3 C4 1.334(7) . ?
N3 C5 1.318(9) . ?
C1 C2 1.505(9) . ?
C2 C3 1.378(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.488(8) . ?
C6 C7 1.398(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(9) . ?
C10 H10 0.9300 . ?
C11 Dy1 2.904(7) 3_665 ?
C11 C12 1.511(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.525(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.507(8) . ?
C14 Dy1 2.829(6) 3_766 ?

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 141.70(15) . . ?
O1 Dy1 O3 73.42(14) . 3_665 ?
O1 Dy1 O3 74.60(16) . . ?
O1 Dy1 O4 88.13(15) . 3_665 ?
O1 Dy1 O5 128.65(14) . 3_766 ?
O1 Dy1 O6 81.79(14) . 3_766 ?
O1 Dy1 N1 65.11(16) . . ?
O1 Dy1 N2 128.36(17) . . ?
O1 Dy1 C11 81.77(16) . 3_665 ?
O1 Dy1 C14 105.74(16) . 3_766 ?
O2 Dy1 O3 69.72(13) . 3_665 ?
O2 Dy1 O4 77.00(16) . 3_665 ?
O2 Dy1 O5 74.90(15) . 3_766 ?
O2 Dy1 O6 127.66(15) . 3_766 ?
O2 Dy1 N1 139.52(16) . . ?
O2 Dy1 N2 83.32(16) . . ?
O2 Dy1 C11 69.78(17) . 3_665 ?
O2 Dy1 C14 101.55(17) . 3_766 ?
O3 Dy1 O2 81.25(16) . . ?
O3 Dy1 O3 66.02(16) . 3_665 ?
O3 Dy1 O4 117.31(14) . 3_665 ?
O3 Dy1 O5 81.53(14) . 3_766 ?
O3 Dy1 O6 89.28(16) . 3_766 ?
O3 Dy1 N1 137.81(14) . . ?
O3 Dy1 N2 126.34(14) 3_665 . ?
O3 Dy1 N2 154.50(15) . . ?
O3 Dy1 C11 92.19(18) . 3_665 ?
O3 Dy1 C11 26.28(16) 3_665 3_665 ?
O3 Dy1 C14 85.74(17) . 3_766 ?
O3 Dy1 C14 151.17(18) 3_665 3_766 ?
O4 Dy1 O3 51.30(14) 3_665 3_665 ?
O4 Dy1 O5 143.00(13) 3_665 3_766 ?
O4 Dy1 N1 74.54(16) 3_665 . ?
O4 Dy1 N2 78.38(15) 3_665 . ?
O4 Dy1 C11 25.15(17) 3_665 3_665 ?
O4 Dy1 C14 155.94(16) 3_665 3_766 ?
O5 Dy1 O3 134.63(16) 3_766 3_665 ?
O5 Dy1 N2 74.90(16) 3_766 . ?
O5 Dy1 C11 144.67(17) 3_766 3_665 ?
O5 Dy1 C14 26.65(16) 3_766 3_766 ?
O6 Dy1 O3 148.62(14) 3_766 3_665 ?
O6 Dy1 O4 147.92(17) 3_766 3_665 ?
O6 Dy1 O5 52.77(15) 3_766 3_766 ?
O6 Dy1 N1 73.58(17) 3_766 . ?
O6 Dy1 N2 84.22(16) 3_766 . ?
O6 Dy1 C11 162.47(16) 3_766 3_665 ?
O6 Dy1 C14 26.14(16) 3_766 3_766 ?
N1 Dy1 O3 111.31(15) . 3_665 ?
N1 Dy1 O5 114.02(16) . 3_766 ?
N1 Dy1 N2 63.25(16) . . ?
N1 Dy1 C11 93.93(18) . 3_665 ?
N1 Dy1 C14 93.26(19) . 3_766 ?
N2 Dy1 C11 101.36(17) . 3_665 ?
N2 Dy1 C14 77.60(17) . 3_766 ?
C14 Dy1 C11 171.31(19) 3_766 3_665 ?
C1 O1 Dy1 127.3(4) . . ?
Dy1 O2 H2A 124.4 . . ?
Dy1 O2 H2B 111.2 . . ?
H2A O2 H2B 109.5 . . ?
Dy1 O3 Dy1 113.98(16) . 3_665 ?
C11 O3 Dy1 154.6(4) . . ?
C11 O3 Dy1 90.8(4) . 3_665 ?
C11 O4 Dy1 97.1(4) . 3_665 ?
C14 O5 Dy1 91.4(4) . 3_766 ?
C14 O6 Dy1 96.5(4) . 3_766 ?
C2 N1 Dy1 118.7(4) . . ?
C5 N1 Dy1 125.0(4) . . ?
C5 N1 C2 116.3(6) . . ?
C6 N2 Dy1 119.4(4) . . ?
C6 N2 C10 117.9(6) . . ?
C10 N2 Dy1 122.7(5) . . ?
C5 N3 C4 116.2(6) . . ?
O1 C1 C2 114.0(5) . . ?
O7 C1 O1 126.3(7) . . ?
O7 C1 C2 119.7(7) . . ?
N1 C2 C1 114.9(6) . . ?
N1 C2 C3 121.0(6) . . ?
C3 C2 C1 124.1(5) . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.3(6) . . ?
C4 C3 H3 121.3 . . ?
N3 C4 C3 122.5(7) . . ?
N3 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 C6 114.9(6) . . ?
N3 C5 N1 126.6(5) . . ?
N3 C5 C6 118.6(6) . . ?
N2 C6 C5 117.4(6) . . ?
N2 C6 C7 123.3(6) . . ?
C7 C6 C5 119.3(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(7) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.1(7) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 121.8(7) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O3 C11 Dy1 62.9(3) . 3_665 ?
O3 C11 C12 116.9(6) . . ?
O4 C11 Dy1 57.8(3) . 3_665 ?
O4 C11 O3 120.2(6) . . ?
O4 C11 C12 122.9(6) . . ?
C12 C11 Dy1 175.0(5) . 3_665 ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C11 C12 C13 115.2(6) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.6(5) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
O5 C14 Dy1 61.9(3) . 3_766 ?
O5 C14 C13 121.1(6) . . ?
O6 C14 Dy1 57.4(3) . 3_766 ?
O6 C14 O5 119.3(6) . . ?
O6 C14 C13 119.6(6) . . ?
C13 C14 Dy1 174.9(5) . 3_766 ?

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 O7 -179.7(4) . . . . ?
Dy1 O1 C1 C2 2.5(7) . . . . ?
Dy1 O3 C11 Dy1 168.0(9) . . . 3_665 ?
Dy1 O3 C11 O4 175.6(5) . . . . ?
Dy1 O3 C11 O4 7.5(6) 3_665 . . . ?
Dy1 O3 C11 C12 -174.4(5) 3_665 . . . ?
Dy1 O3 C11 C12 -6.4(12) . . . . ?
Dy1 O4 C11 O3 -7.9(6) 3_665 . . . ?
Dy1 O4 C11 C12 174.1(5) 3_665 . . . ?
Dy1 O5 C14 O6 -3.2(6) 3_766 . . . ?
Dy1 O5 C14 C13 175.3(5) 3_766 . . . ?
Dy1 O6 C14 O5 3.4(7) 3_766 . . . ?
Dy1 O6 C14 C13 -175.2(5) 3_766 . . . ?
Dy1 N1 C2 C1 0.9(6) . . . . ?
Dy1 N1 C2 C3 -179.2(5) . . . . ?
Dy1 N1 C5 N3 178.2(5) . . . . ?
Dy1 N1 C5 C6 -1.1(7) . . . . ?
Dy1 N2 C6 C5 -2.9(7) . . . . ?
Dy1 N2 C6 C7 177.4(4) . . . . ?
Dy1 N2 C10 C9 -179.7(5) . . . . ?
O1 C1 C2 N1 -2.1(8) . . . . ?
O1 C1 C2 C3 178.0(6) . . . . ?
O3 C11 C12 C13 170.5(6) . . . . ?
O4 C11 C12 C13 -11.5(10) . . . . ?
O7 C1 C2 N1 180.0(5) . . . . ?
O7 C1 C2 C3 0.1(9) . . . . ?
N1 C2 C3 C4 0.5(9) . . . . ?
N1 C5 C6 N2 2.7(8) . . . . ?
N1 C5 C6 C7 -177.7(5) . . . . ?
N2 C6 C7 C8 2.6(9) . . . . ?
N3 C5 C6 N2 -176.7(6) . . . . ?
N3 C5 C6 C7 2.9(9) . . . . ?
C1 C2 C3 C4 -179.6(5) . . . . ?
C2 N1 C5 N3 -1.9(9) . . . . ?
C2 N1 C5 C6 178.8(5) . . . . ?
C2 C3 C4 N3 -1.2(9) . . . . ?
C4 N3 C5 N1 1.3(9) . . . . ?
C4 N3 C5 C6 -179.4(5) . . . . ?
C5 N1 C2 C1 -179.0(5) . . . . ?
C5 N1 C2 C3 0.9(8) . . . . ?
C5 N3 C4 C3 0.4(9) . . . . ?
C5 C6 C7 C8 -177.0(6) . . . . ?
C6 N2 C10 C9 -0.8(9) . . . . ?
C6 C7 C8 C9 -1.2(9) . . . . ?
C7 C8 C9 C10 -1.0(10) . . . . ?
C8 C9 C10 N2 2.0(10) . . . . ?
C10 N2 C6 C5 178.1(5) . . . . ?
C10 N2 C6 C7 -1.6(9) . . . . ?
C11 C12 C13 C14 168.9(6) . . . . ?
C12 C13 C14 O5 98.3(7) . . . . ?
C12 C13 C14 O6 -83.2(8) . . . . ?

_olex2_date_sample_data_collection 2017-11-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.092
_oxdiff_exptl_absorpt_empirical_full_min 0.875
