# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_20171214a
_database_code_depnum_ccdc_archive 'CCDC 2102562'
loop_
_audit_author_name
_audit_author_address
'Hao-Ling Sun'
;Beijing Nor,al University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H11 Cl Dy F N4 O4, C2 H3 N'
_chemical_formula_sum            'C15 H14 Cl Dy F N5 O4'
_chemical_formula_weight         545.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 F1 N1 Dy1 Cl1'
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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.0804(3)
_cell_length_b                   9.9562(3)
_cell_length_c                   16.3993(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.098(2)
_cell_angle_gamma                90
_cell_volume                     1798.90(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3911
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      28.9980
_cell_measurement_theta_min      3.7630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52210
_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_density_diffrn    2.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.757
_diffrn_reflns_theta_min         3.587
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_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 0.830
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  51.00   1.00    2.50    --   12.45 -99.00   0.00   60
  2  ω     35.00  63.00   1.00    2.50    --   12.45 178.00 150.00   28
  3  ω     -2.00  32.00   1.00    2.50    --   12.45 -37.00 120.00   34
  4  ω    -61.00  15.00   1.00    2.50    --   12.45 -57.00 120.00   76
;
_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      0.0595417000
_diffrn_orient_matrix_UB_12      -0.0185140000
_diffrn_orient_matrix_UB_13      -0.0077511000
_diffrn_orient_matrix_UB_21      0.0244337000
_diffrn_orient_matrix_UB_22      0.0472161000
_diffrn_orient_matrix_UB_23      0.0296716000
_diffrn_orient_matrix_UB_31      0.0010692000
_diffrn_orient_matrix_UB_32      -0.0500021000
_diffrn_orient_matrix_UB_33      0.0308731000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                3586
_reflns_number_total             4256
_reflns_odcompleteness_completeness 99.64
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-H4
 0.85 with sigma of 0.01
 C13-H4
 1.910229 with sigma of 0.02
 Dy1-H4
 2.960293 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C2(H2), C12(H12), C11(H11), C5(H5), C3(H3)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.61110(2) 0.38342(2) 0.57012(2) 0.00794(7) Uani 1 1 d D . . . .
Cl1 Cl 0.39363(9) 0.28500(12) 0.61083(6) 0.0151(2) Uani 1 1 d . . . . .
O2 O 0.4781(2) 0.4042(3) 0.44713(16) 0.0086(6) Uani 1 1 d . . . . .
O1 O 0.7691(3) 0.2622(3) 0.60668(17) 0.0133(7) Uani 1 1 d . . . . .
O4 O 0.7283(2) 0.4615(3) 0.46496(17) 0.0130(7) Uani 1 1 d D . . . .
H4 H 0.6961(17) 0.522(3) 0.4324(18) 0.020 Uiso 1 1 d D U . . .
O3 O 0.1289(3) 0.1113(3) 0.21796(17) 0.0131(7) Uani 1 1 d . . . . .
F1 F 0.9970(2) -0.2145(3) 0.56080(16) 0.0204(6) Uani 1 1 d . . . . .
N4 N 0.1707(3) 0.2090(4) 0.26498(19) 0.0088(7) Uani 1 1 d . . . . .
N1 N 0.5922(3) 0.1816(4) 0.48314(19) 0.0084(7) Uani 1 1 d . . . . .
N3 N 0.2626(3) 0.4151(4) 0.3655(2) 0.0102(8) Uani 1 1 d . . . . .
N2 N 0.4878(3) 0.1740(4) 0.4249(2) 0.0100(8) Uani 1 1 d . . . . .
C1 C 0.8223(4) 0.1470(5) 0.5934(2) 0.0116(9) Uani 1 1 d . . . . .
C8 C 0.4392(4) 0.2913(4) 0.4148(2) 0.0091(9) Uani 1 1 d . . . . .
C6 C 0.7693(4) 0.0516(4) 0.5358(2) 0.0101(9) Uani 1 1 d . . . . .
C7 C 0.6568(4) 0.0715(5) 0.4845(3) 0.0114(9) Uani 1 1 d . . . . .
H7 H 0.6282 0.0015 0.4502 0.014 Uiso 1 1 calc R U . . .
C10 C 0.2771(4) 0.1954(4) 0.3123(2) 0.0097(9) Uani 1 1 d . . . . .
H10 H 0.3202 0.1153 0.3116 0.012 Uiso 1 1 calc R U . . .
C9 C 0.3221(4) 0.2995(4) 0.3615(2) 0.0091(9) Uani 1 1 d . . . . .
C2 C 0.9335(4) 0.1160(5) 0.6372(3) 0.0146(10) Uani 1 1 d . . . . .
H2 H 0.9693 0.1783 0.6745 0.017 Uiso 1 1 calc R U . . .
C12 C 0.1547(4) 0.4254(5) 0.3194(2) 0.0121(9) Uani 1 1 d . . . . .
H12 H 0.1110 0.5048 0.3218 0.014 Uiso 1 1 calc R U . . .
C11 C 0.1063(4) 0.3246(5) 0.2694(2) 0.0139(10) Uani 1 1 d . . . . .
H11 H 0.0310 0.3350 0.2392 0.017 Uiso 1 1 calc R U . . .
C13 C 0.8577(4) 0.4834(5) 0.4715(3) 0.0171(10) Uani 1 1 d D . . . .
H13A H 0.8851 0.4791 0.4179 0.026 Uiso 1 1 calc R U . . .
H13B H 0.8980 0.4154 0.5058 0.026 Uiso 1 1 calc R U . . .
H13C H 0.8762 0.5702 0.4950 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8301(4) -0.0710(5) 0.5256(3) 0.0126(9) Uani 1 1 d . . . . .
H5 H 0.7967 -0.1347 0.4883 0.015 Uiso 1 1 calc R U . . .
C4 C 0.9385(4) -0.0951(4) 0.5711(3) 0.0127(9) Uani 1 1 d . . . . .
N5 N -0.1092(4) 0.5532(5) 0.2547(3) 0.0335(11) Uani 1 1 d . . . . .
C3 C 0.9923(4) -0.0038(5) 0.6271(3) 0.0151(10) Uani 1 1 d . . . . .
H3 H 1.0663 -0.0227 0.6571 0.018 Uiso 1 1 calc R U . . .
C14 C -0.1606(5) 0.6485(6) 0.2336(3) 0.0241(12) Uani 1 1 d . . . . .
C15 C -0.2240(5) 0.7696(6) 0.2052(3) 0.0354(14) Uani 1 1 d . . . . .
H15A H -0.2788 0.7495 0.1574 0.053 Uiso 1 1 calc R U . . .
H15B H -0.1663 0.8357 0.1917 0.053 Uiso 1 1 calc R U . . .
H15C H -0.2689 0.8037 0.2476 0.053 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 Dy1 3.9417(4) 3_666 ?
Dy1 Cl1 2.7485(11) . ?
Dy1 O2 2.339(3) 3_666 ?
Dy1 O2 2.377(3) . ?
Dy1 O1 2.158(3) . ?
Dy1 O4 2.396(3) . ?
Dy1 O3 2.412(3) 4_666 ?
Dy1 N1 2.460(4) . ?
Dy1 N3 2.604(4) 3_666 ?
O2 Dy1 2.339(3) 3_666 ?
O2 C8 1.297(5) . ?
O1 C1 1.318(5) . ?
O4 H4 0.861(9) . ?
O4 C13 1.443(5) . ?
O3 Dy1 2.412(3) 4_565 ?
O3 N4 1.296(4) . ?
F1 C4 1.372(5) . ?
N4 C10 1.347(5) . ?
N4 C11 1.360(6) . ?
N1 N2 1.422(4) . ?
N1 C7 1.308(6) . ?
N3 Dy1 2.604(4) 3_666 ?
N3 C9 1.332(5) . ?
N3 C12 1.349(5) . ?
N2 C8 1.290(5) . ?
C1 C6 1.421(6) . ?
C1 C2 1.394(6) . ?
C8 C9 1.488(5) . ?
C6 C7 1.442(6) . ?
C6 C5 1.413(6) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.375(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.368(6) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.366(6) . ?
C4 C3 1.381(6) . ?
N5 C14 1.141(7) . ?
C3 H3 0.9300 . ?
C14 C15 1.446(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Dy1 Dy1 80.93(2) . 3_666 ?
O2 Dy1 Dy1 33.61(6) 3_666 3_666 ?
O2 Dy1 Dy1 32.99(7) . 3_666 ?
O2 Dy1 Cl1 88.94(7) 3_666 . ?
O2 Dy1 Cl1 75.91(7) . . ?
O2 Dy1 O2 66.59(11) 3_666 . ?
O2 Dy1 O4 72.29(9) . . ?
O2 Dy1 O4 82.78(10) 3_666 . ?
O2 Dy1 O3 145.89(10) . 4_666 ?
O2 Dy1 O3 95.18(10) 3_666 4_666 ?
O2 Dy1 N1 131.26(10) 3_666 . ?
O2 Dy1 N1 64.67(10) . . ?
O2 Dy1 N3 63.55(10) 3_666 3_666 ?
O2 Dy1 N3 122.34(10) . 3_666 ?
O1 Dy1 Dy1 158.34(8) . 3_666 ?
O1 Dy1 Cl1 116.06(9) . . ?
O1 Dy1 O2 149.23(11) . 3_666 ?
O1 Dy1 O2 134.09(10) . . ?
O1 Dy1 O4 84.01(11) . . ?
O1 Dy1 O3 75.86(10) . 4_666 ?
O1 Dy1 N1 73.79(10) . . ?
O1 Dy1 N3 86.17(11) . 3_666 ?
O4 Dy1 Dy1 75.04(7) . 3_666 ?
O4 Dy1 Cl1 147.86(7) . . ?
O4 Dy1 O3 136.37(10) . 4_666 ?
O4 Dy1 N1 82.34(11) . . ?
O4 Dy1 N3 74.51(10) . 3_666 ?
O3 Dy1 Dy1 123.57(7) 4_666 3_666 ?
O3 Dy1 Cl1 75.15(8) 4_666 . ?
O3 Dy1 N1 126.41(11) 4_666 . ?
O3 Dy1 N3 65.97(10) 4_666 3_666 ?
N1 Dy1 Dy1 97.66(8) . 3_666 ?
N1 Dy1 Cl1 80.03(8) . . ?
N1 Dy1 N3 150.82(11) . 3_666 ?
N3 Dy1 Dy1 93.34(8) 3_666 3_666 ?
N3 Dy1 Cl1 128.56(8) 3_666 . ?
Dy1 O2 Dy1 113.41(11) 3_666 . ?
C8 O2 Dy1 114.9(2) . . ?
C8 O2 Dy1 128.1(2) . 3_666 ?
C1 O1 Dy1 143.6(3) . . ?
Dy1 O4 H4 117.0(14) . . ?
C13 O4 Dy1 127.3(2) . . ?
C13 O4 H4 106.5(15) . . ?
N4 O3 Dy1 124.6(2) . 4_565 ?
O3 N4 C10 120.2(3) . . ?
O3 N4 C11 120.7(3) . . ?
C10 N4 C11 119.1(4) . . ?
N2 N1 Dy1 116.5(2) . . ?
C7 N1 Dy1 131.5(3) . . ?
C7 N1 N2 111.8(3) . . ?
C9 N3 Dy1 116.0(3) . 3_666 ?
C9 N3 C12 116.9(4) . . ?
C12 N3 Dy1 125.1(3) . 3_666 ?
C8 N2 N1 109.7(3) . . ?
O1 C1 C6 122.0(4) . . ?
O1 C1 C2 119.6(4) . . ?
C2 C1 C6 118.3(4) . . ?
O2 C8 C9 115.1(4) . . ?
N2 C8 O2 128.1(4) . . ?
N2 C8 C9 116.8(4) . . ?
C1 C6 C7 124.5(4) . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C7 116.3(4) . . ?
N1 C7 C6 124.2(4) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
N4 C10 H10 119.9 . . ?
N4 C10 C9 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
N3 C9 C8 115.1(4) . . ?
N3 C9 C10 122.0(4) . . ?
C10 C9 C8 122.9(4) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(4) . . ?
C3 C2 H2 118.9 . . ?
N3 C12 H12 118.4 . . ?
N3 C12 C11 123.2(4) . . ?
C11 C12 H12 118.4 . . ?
N4 C11 C12 118.6(4) . . ?
N4 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
F1 C4 C3 118.4(4) . . ?
C5 C4 F1 119.0(4) . . ?
C5 C4 C3 122.6(4) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
N5 C14 C15 178.6(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C8 N2 -179.2(3) 3_666 . . . ?
Dy1 O2 C8 N2 -22.4(5) . . . . ?
Dy1 O2 C8 C9 -1.3(5) 3_666 . . . ?
Dy1 O2 C8 C9 155.6(3) . . . . ?
Dy1 O1 C1 C6 -1.0(7) . . . . ?
Dy1 O1 C1 C2 179.6(3) . . . . ?
Dy1 O3 N4 C10 -112.2(3) 4_565 . . . ?
Dy1 O3 N4 C11 70.1(4) 4_565 . . . ?
Dy1 N1 N2 C8 16.8(4) . . . . ?
Dy1 N1 C7 C6 -8.0(6) . . . . ?
Dy1 N3 C9 C8 16.7(4) 3_666 . . . ?
Dy1 N3 C9 C10 -163.9(3) 3_666 . . . ?
Dy1 N3 C12 C11 162.3(3) 3_666 . . . ?
O2 C8 C9 N3 -11.2(5) . . . . ?
O2 C8 C9 C10 169.4(4) . . . . ?
O1 C1 C6 C7 2.5(7) . . . . ?
O1 C1 C6 C5 -178.9(4) . . . . ?
O1 C1 C2 C3 178.7(4) . . . . ?
O3 N4 C10 C9 179.3(3) . . . . ?
O3 N4 C11 C12 -179.5(4) . . . . ?
F1 C4 C3 C2 179.9(4) . . . . ?
N4 C10 C9 N3 1.1(6) . . . . ?
N4 C10 C9 C8 -179.6(4) . . . . ?
N1 N2 C8 O2 3.4(6) . . . . ?
N1 N2 C8 C9 -174.5(3) . . . . ?
N3 C12 C11 N4 -0.9(6) . . . . ?
N2 N1 C7 C6 178.3(4) . . . . ?
N2 C8 C9 N3 167.0(4) . . . . ?
N2 C8 C9 C10 -12.4(6) . . . . ?
C1 C6 C7 N1 2.3(7) . . . . ?
C1 C6 C5 C4 -0.1(6) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C6 C1 C2 C3 -0.7(7) . . . . ?
C6 C5 C4 F1 180.0(4) . . . . ?
C6 C5 C4 C3 -0.2(7) . . . . ?
C7 N1 N2 C8 -168.4(4) . . . . ?
C7 C6 C5 C4 178.6(4) . . . . ?
C10 N4 C11 C12 2.7(6) . . . . ?
C9 N3 C12 C11 -0.8(6) . . . . ?
C2 C1 C6 C7 -178.1(4) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
C12 N3 C9 C8 -178.6(4) . . . . ?
C12 N3 C9 C10 0.7(6) . . . . ?
C11 N4 C10 C9 -2.9(6) . . . . ?
C5 C6 C7 N1 -176.4(4) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?

_olex2_date_sample_data_collection 2017-12-14
_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 1.645
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# 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_20171214b
_database_code_depnum_ccdc_archive 'CCDC 2102563'
loop_
_audit_author_name
_audit_author_address
'Hao-Ling Sun'
;Beijing Nor,al University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 Dy F N4 O6, Cl'
_chemical_formula_sum            'C12 H13 Cl Dy F N4 O6'
_chemical_formula_weight         526.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 F1 N1 Dy1 Cl1'
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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.3360(8)
_cell_length_b                   10.1810(4)
_cell_length_c                   13.7684(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.143(7)
_cell_angle_gamma                90
_cell_volume                     1559.08(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1901
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.1110
_cell_measurement_theta_min      3.5900
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97139
_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 red'
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7307
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.724
_diffrn_reflns_theta_min         3.271
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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 0.831
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  82.00   1.00   15.00    --   12.92  57.00 -60.00   95
  2  ω    -57.00  46.00   1.00   15.00    --   12.92 -77.00 150.00  103
;
_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      -0.0491902000
_diffrn_orient_matrix_UB_12      0.0132637000
_diffrn_orient_matrix_UB_13      0.0234790000
_diffrn_orient_matrix_UB_21      0.0218050000
_diffrn_orient_matrix_UB_22      0.0646745000
_diffrn_orient_matrix_UB_23      0.0109721000
_diffrn_orient_matrix_UB_31      -0.0341133000
_diffrn_orient_matrix_UB_32      0.0223137000
_diffrn_orient_matrix_UB_33      -0.0456941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2692
_reflns_number_total             3689
_reflns_odcompleteness_completeness 99.56
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.282
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+6.6325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0941
_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. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O5(H5A,H5B), O4(H4A,H4B), O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C5(H5), C2(H2), C10(H10), C11(H11), C3(H3)
;
_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 0.66441(3) 0.91603(3) 0.50921(2) 0.01148(10) Uani 1 1 d . . . . .
Cl1 Cl 0.82887(16) 1.06705(17) 0.25915(14) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.4606(4) 0.9106(4) 0.4413(3) 0.0105(10) Uani 1 1 d . . . . .
O5 O 0.6594(4) 1.1154(4) 0.4071(4) 0.0163(12) Uani 1 1 d . . . . .
H5A H 0.6971 1.1019 0.3582 0.025 Uiso 1 1 d R U . . .
H5B H 0.6945 1.1810 0.4426 0.025 Uiso 1 1 d R U . . .
F1 F 0.9567(4) 0.2712(4) 0.5599(3) 0.0233(11) Uani 1 1 d . . . . .
O3 O 0.0790(4) 0.6486(4) 0.1572(4) 0.0146(11) Uani 1 1 d . . . . .
O4 O 0.6801(5) 0.8474(5) 0.3418(4) 0.0194(12) Uani 1 1 d . . . . .
H4A H 0.6152 0.8680 0.3000 0.029 Uiso 1 1 d R U . . .
H4B H 0.6897 0.7630 0.3402 0.029 Uiso 1 1 d R U . . .
O1 O 0.7940(4) 0.7744(4) 0.5889(4) 0.0160(12) Uani 1 1 d . . . . .
O6 O 0.8697(4) 0.9667(5) 0.4793(4) 0.0205(12) Uani 1 1 d . . . . .
H6A H 0.9101 1.0065 0.5295 0.031 Uiso 1 1 d R U . . .
H6B H 0.8639 1.0160 0.4283 0.031 Uiso 1 1 d R U . . .
N1 N 0.5808(5) 0.6920(5) 0.4670(4) 0.0126(13) Uani 1 1 d . . . . .
N2 N 0.4627(5) 0.6855(5) 0.4079(4) 0.0116(13) Uani 1 1 d . . . . .
N3 N 0.2311(5) 0.9271(5) 0.3543(4) 0.0123(13) Uani 1 1 d . . . . .
N4 N 0.1280(5) 0.7385(5) 0.2216(4) 0.0113(12) Uani 1 1 d . . . . .
C8 C 0.4124(6) 0.8024(7) 0.4009(5) 0.0113(15) Uani 1 1 d . U . . .
C7 C 0.6328(6) 0.5791(7) 0.4746(5) 0.0125(15) Uani 1 1 d . . . . .
H7 H 0.5893 0.5077 0.4445 0.015 Uiso 1 1 calc R U . . .
C12 C 0.1211(6) 0.9417(6) 0.3006(5) 0.0135(16) Uani 1 1 d . . . . .
H12 H 0.0789 1.0179 0.3091 0.016 Uiso 1 1 calc R U . . .
C9 C 0.2894(6) 0.8149(7) 0.3413(5) 0.0116(15) Uani 1 1 d . . . . .
C6 C 0.7554(6) 0.5559(7) 0.5272(5) 0.0134(16) Uani 1 1 d . . . . .
C1 C 0.8284(7) 0.6511(7) 0.5828(6) 0.0159(17) Uani 1 1 d . . . . .
C4 C 0.9153(7) 0.3973(7) 0.5685(6) 0.0184(17) Uani 1 1 d . . . . .
C5 C 0.8010(7) 0.4260(7) 0.5198(5) 0.0158(16) Uani 1 1 d . . . . .
H5 H 0.7539 0.3621 0.4825 0.019 Uiso 1 1 calc R U . . .
C2 C 0.9449(7) 0.6118(7) 0.6348(6) 0.0183(17) Uani 1 1 d . . . . .
H2 H 0.9936 0.6725 0.6742 0.022 Uiso 1 1 calc R U . . .
C10 C 0.2383(6) 0.7186(7) 0.2767(5) 0.0113(15) Uani 1 1 d . . . . .
H10 H 0.2794 0.6407 0.2712 0.014 Uiso 1 1 calc R U . . .
C11 C 0.0663(6) 0.8501(6) 0.2333(5) 0.0129(15) Uani 1 1 d . . . . .
H11 H -0.0106 0.8641 0.1968 0.015 Uiso 1 1 calc R U . . .
C3 C 0.9861(7) 0.4860(7) 0.6273(6) 0.0223(19) Uani 1 1 d . . . . .
H3 H 1.0616 0.4615 0.6620 0.027 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 O2 2.320(4) . ?
Dy1 O2 2.442(5) 3_676 ?
Dy1 O5 2.463(5) . ?
Dy1 O3 2.508(5) 4_676 ?
Dy1 O4 2.448(5) . ?
Dy1 O1 2.196(5) . ?
Dy1 O6 2.494(5) . ?
Dy1 N1 2.495(6) . ?
Dy1 N3 2.574(6) 3_676 ?
O2 Dy1 2.442(5) 3_676 ?
O2 C8 1.305(8) . ?
O5 H5A 0.8752 . ?
O5 H5B 0.8758 . ?
F1 C4 1.380(8) . ?
O3 Dy1 2.508(5) 4_575 ?
O3 N4 1.319(7) . ?
O4 H4A 0.8670 . ?
O4 H4B 0.8667 . ?
O1 C1 1.322(8) . ?
O6 H6A 0.8550 . ?
O6 H6B 0.8548 . ?
N1 N2 1.427(8) . ?
N1 C7 1.287(9) . ?
N2 C8 1.315(8) . ?
N3 Dy1 2.574(6) 3_676 ?
N3 C12 1.330(8) . ?
N3 C9 1.348(9) . ?
N4 C10 1.347(8) . ?
N4 C11 1.360(8) . ?
C8 C9 1.481(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.457(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.376(9) . ?
C9 C10 1.374(9) . ?
C6 C1 1.401(10) . ?
C6 C5 1.431(9) . ?
C1 C2 1.433(10) . ?
C4 C5 1.371(10) . ?
C4 C3 1.366(10) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.374(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O2 62.83(18) . 3_676 ?
O2 Dy1 O5 67.22(16) 3_676 . ?
O2 Dy1 O5 83.02(16) . . ?
O2 Dy1 O3 79.07(16) . 4_676 ?
O2 Dy1 O3 68.09(15) 3_676 4_676 ?
O2 Dy1 O4 128.37(16) 3_676 . ?
O2 Dy1 O4 82.03(17) . . ?
O2 Dy1 O6 145.76(17) . . ?
O2 Dy1 O6 120.46(15) 3_676 . ?
O2 Dy1 N1 120.75(17) 3_676 . ?
O2 Dy1 N1 65.18(17) . . ?
O2 Dy1 N3 63.73(16) 3_676 3_676 ?
O2 Dy1 N3 126.23(17) . 3_676 ?
O5 Dy1 O3 135.24(16) . 4_676 ?
O5 Dy1 O6 69.80(17) . . ?
O5 Dy1 N1 130.88(17) . . ?
O5 Dy1 N3 82.06(17) . 3_676 ?
O3 Dy1 N3 76.39(17) 4_676 3_676 ?
O4 Dy1 O5 72.28(16) . . ?
O4 Dy1 O3 143.16(16) . 4_676 ?
O4 Dy1 O6 70.34(17) . . ?
O4 Dy1 N1 67.23(18) . . ?
O4 Dy1 N3 139.28(18) . 3_676 ?
O1 Dy1 O2 134.75(17) . . ?
O1 Dy1 O2 134.73(17) . 3_676 ?
O1 Dy1 O5 139.98(18) . . ?
O1 Dy1 O3 75.38(17) . 4_676 ?
O1 Dy1 O4 96.89(18) . . ?
O1 Dy1 O6 70.29(18) . . ?
O1 Dy1 N1 72.75(18) . . ?
O1 Dy1 N3 82.74(17) . 3_676 ?
O6 Dy1 O3 135.05(16) . 4_676 ?
O6 Dy1 N1 118.35(18) . . ?
O6 Dy1 N3 71.35(18) . 3_676 ?
N1 Dy1 O3 76.15(17) . 4_676 ?
N1 Dy1 N3 146.91(18) . 3_676 ?
Dy1 O2 Dy1 117.17(18) . 3_676 ?
C8 O2 Dy1 120.8(4) . 3_676 ?
C8 O2 Dy1 119.6(4) . . ?
Dy1 O5 H5A 110.4 . . ?
Dy1 O5 H5B 110.7 . . ?
H5A O5 H5B 108.2 . . ?
N4 O3 Dy1 123.3(4) . 4_575 ?
Dy1 O4 H4A 110.5 . . ?
Dy1 O4 H4B 109.8 . . ?
H4A O4 H4B 108.5 . . ?
C1 O1 Dy1 140.2(4) . . ?
Dy1 O6 H6A 109.6 . . ?
Dy1 O6 H6B 109.3 . . ?
H6A O6 H6B 109.2 . . ?
N2 N1 Dy1 116.6(4) . . ?
C7 N1 Dy1 130.6(5) . . ?
C7 N1 N2 111.7(6) . . ?
C8 N2 N1 110.2(5) . . ?
C12 N3 Dy1 125.9(5) . 3_676 ?
C12 N3 C9 116.9(6) . . ?
C9 N3 Dy1 117.0(4) . 3_676 ?
O3 N4 C10 119.9(5) . . ?
O3 N4 C11 120.0(5) . . ?
C10 N4 C11 120.1(6) . . ?
O2 C8 N2 126.4(6) . . ?
O2 C8 C9 115.8(6) . . ?
N2 C8 C9 117.9(6) . . ?
N1 C7 H7 117.8 . . ?
N1 C7 C6 124.3(6) . . ?
C6 C7 H7 117.8 . . ?
N3 C12 H12 118.3 . . ?
N3 C12 C11 123.4(6) . . ?
C11 C12 H12 118.3 . . ?
N3 C9 C8 115.6(6) . . ?
N3 C9 C10 122.3(6) . . ?
C10 C9 C8 122.1(6) . . ?
C1 C6 C7 124.4(6) . . ?
C1 C6 C5 119.7(6) . . ?
C5 C6 C7 116.0(6) . . ?
O1 C1 C6 122.8(6) . . ?
O1 C1 C2 119.2(7) . . ?
C6 C1 C2 118.0(6) . . ?
C5 C4 F1 117.5(6) . . ?
C3 C4 F1 119.7(7) . . ?
C3 C4 C5 122.8(7) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.8(7) . . ?
C4 C5 H5 120.6 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 H2 119.4 . . ?
N4 C10 C9 119.1(6) . . ?
N4 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N4 C11 C12 118.1(6) . . ?
N4 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C8 N2 12.0(9) . . . . ?
Dy1 O2 C8 N2 -149.7(6) 3_676 . . . ?
Dy1 O2 C8 C9 30.7(8) 3_676 . . . ?
Dy1 O2 C8 C9 -167.6(4) . . . . ?
Dy1 O3 N4 C10 -63.9(7) 4_575 . . . ?
Dy1 O3 N4 C11 117.0(6) 4_575 . . . ?
Dy1 O1 C1 C6 -20.9(12) . . . . ?
Dy1 O1 C1 C2 159.2(6) . . . . ?
Dy1 N1 N2 C8 -10.6(7) . . . . ?
Dy1 N1 C7 C6 10.8(11) . . . . ?
Dy1 N3 C12 C11 -175.3(5) 3_676 . . . ?
Dy1 N3 C9 C8 -5.9(8) 3_676 . . . ?
Dy1 N3 C9 C10 174.3(5) 3_676 . . . ?
O2 C8 C9 N3 -15.0(9) . . . . ?
O2 C8 C9 C10 164.8(7) . . . . ?
F1 C4 C5 C6 -179.9(6) . . . . ?
F1 C4 C3 C2 179.2(7) . . . . ?
O3 N4 C10 C9 178.1(6) . . . . ?
O3 N4 C11 C12 -179.5(6) . . . . ?
O1 C1 C2 C3 -177.4(7) . . . . ?
N1 N2 C8 O2 -0.2(10) . . . . ?
N1 N2 C8 C9 179.4(6) . . . . ?
N1 C7 C6 C1 5.5(12) . . . . ?
N1 C7 C6 C5 -174.5(7) . . . . ?
N2 N1 C7 C6 177.7(6) . . . . ?
N2 C8 C9 N3 165.3(6) . . . . ?
N2 C8 C9 C10 -14.8(10) . . . . ?
N3 C12 C11 N4 0.4(11) . . . . ?
N3 C9 C10 N4 2.6(11) . . . . ?
C8 C9 C10 N4 -177.3(6) . . . . ?
C7 N1 N2 C8 -179.5(6) . . . . ?
C7 C6 C1 O1 -3.2(12) . . . . ?
C7 C6 C1 C2 176.8(7) . . . . ?
C7 C6 C5 C4 -179.3(7) . . . . ?
C12 N3 C9 C8 179.1(6) . . . . ?
C12 N3 C9 C10 -0.7(10) . . . . ?
C9 N3 C12 C11 -0.8(11) . . . . ?
C6 C1 C2 C3 2.6(11) . . . . ?
C1 C6 C5 C4 0.8(11) . . . . ?
C1 C2 C3 C4 0.7(12) . . . . ?
C5 C6 C1 O1 176.8(7) . . . . ?
C5 C6 C1 C2 -3.3(11) . . . . ?
C5 C4 C3 C2 -3.4(13) . . . . ?
C10 N4 C11 C12 1.5(10) . . . . ?
C11 N4 C10 C9 -2.9(10) . . . . ?
C3 C4 C5 C6 2.7(12) . . . . ?

_olex2_date_sample_data_collection 2017-12-14
_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 1.060
_oxdiff_exptl_absorpt_empirical_full_min 0.943
