# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_jc-23a11a_ref
_database_code_depnum_ccdc_archive 'CCDC 1855292'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_audit_creation_date             2018-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
javier.castells@uv.es
j.jaime.baldovi@uv.es
carlos.marti@uv.es
guillermo.minguez@uv.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H11 Dy N2 O10, 1.7(H2 O1)'
_chemical_formula_sum            'C16 H14.41 Dy N2 O11.70'
_chemical_formula_weight         584.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy C16 N2 O12 H14'
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      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                   6.6676(3)
_cell_length_b                   10.1303(5)
_cell_length_c                   13.8039(6)
_cell_angle_alpha                74.983(4)
_cell_angle_beta                 78.546(4)
_cell_angle_gamma                83.143(4)
_cell_volume                     880.33(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6247
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.0780
_cell_measurement_theta_min      3.1070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.319
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -11 -15 0.0547
9 0 3 0.0845
-1 1 -18 0.0250
0 -12 -13 0.0521
8 3 -6 0.0992
0 12 13 0.0350
-8 -1 7 0.0205
2 -13 -9 0.0669
1 -2 18 0.0308
-1 10 15 0.0230
-1 0 -19 0.0236

_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3036 -11.2177 -14.7545 -0.0900 0.1081 0.9901
9.2872 -0.4945 2.7911 0.6203 -0.7241 0.3016
-0.9831 0.7309 -18.4757 -0.7905 -0.3293 0.5164
-0.0795 -12.2499 -13.3667 -0.0148 0.2108 0.9774
7.9487 2.9296 -5.9353 0.0744 -0.9255 0.3715
-0.1939 12.0721 13.4863 0.0122 -0.1777 -0.9840
-7.7450 -1.4983 7.2731 -0.0709 0.8794 -0.4708
2.1752 -12.6412 -9.2387 0.2791 0.1177 0.9530
1.2269 -1.9482 17.9269 0.8323 0.3447 -0.4342
-1.4683 10.4252 14.6837 0.0579 0.0222 -0.9981
-0.8634 0.0011 -18.7315 -0.7640 -0.3162 0.5624

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.886
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  51.00   1.00    1.00    --  -17.21  57.00   0.00   68
  2  ω     47.00  80.00   1.00    1.00    --   17.92  57.00  30.00   33
  3  ω      4.00  50.00   1.00    1.00    --  -17.21  57.00-120.00   46
  4  ω     46.00  95.00   1.00    1.00    --   17.92 178.00  30.00   49
  5  ω    -48.00  32.00   1.00    1.00    --   17.92 -57.00  90.00   80
  6  ω     25.00  63.00   1.00    1.00    --   17.92 -99.00  30.00   38
  7  ω    -20.00  63.00   1.00    1.00    --   17.92 -99.00-150.00   83
  8  ω    -83.00  14.00   1.00    1.00    --  -17.21 -73.00 -36.00   97
  9  ω    -88.00   5.00   1.00    1.00    --  -17.21 -57.00  90.00   93
 10  ω    -88.00  -4.00   1.00    1.00    --  -17.21 -57.00-150.00   84
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0530828000
_diffrn_orient_matrix_UB_12      -0.0409678000
_diffrn_orient_matrix_UB_13      0.0383400000
_diffrn_orient_matrix_UB_21      -0.0863317000
_diffrn_orient_matrix_UB_22      -0.0394086000
_diffrn_orient_matrix_UB_23      0.0208563000
_diffrn_orient_matrix_UB_31      0.0396389000
_diffrn_orient_matrix_UB_32      -0.0452893000
_diffrn_orient_matrix_UB_33      -0.0318531000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2803
_reflns_number_total             2996
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.074
_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)+(0.0133P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0573
_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) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O2W-H2WA = O2W-H2WB
 0.85 with sigma of 0.02
 O1W-H1WA = O1W-H1WB
 0.85 with sigma of 0.02
 O4W-H4WA = O4W-H4WB
 0.85 with sigma of 0.02
 O3W-H3WA
 0.85 with sigma of 0.02
 O3W-H3WB
 0.85 with sigma of 0.02
 O3W-H3W
 0.85 with sigma of 0.02
 H2WA-H2WB
 1.34 with sigma of 0.04
 H1WA-H1WB
 1.34 with sigma of 0.04
 H4WA-H4WB
 1.34 with sigma of 0.04
 H3WA-H3WB
 1.34 with sigma of 0.04
 H3W-H3WB
 1.34 with sigma of 0.04
 Dy1-H2WA \\sim Dy1-H2WB
 with sigma of 0.02
 Dy1-H1WA \\sim Dy1-H1WB
 with sigma of 0.02
 O3W-H3WA \\sim O3W-H3W
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C71) = Uanis(C31)
4. Others
 Sof(H3W)=1-FVAR(1)
 Sof(H3WA)=FVAR(1)
 Fixed Sof: O4W(0.7) H4WA(0.7) H4WB(0.7)
5.a Free rotating group:
 H3WA(H3WB)
5.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C21(H21), C42(H42), C22(H22), C61(H61), C62(H62)
5.c Idealised tetrahedral OH refined as rotating group:
 O181(H181)
;
_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 0.61781(3) 0.05668(2) 1.16261(2) 0.00867(10) Uani 1 1 d D . . . .
O171 O 0.6371(4) 0.1391(3) 0.9936(2) 0.0115(7) Uani 1 1 d . . . . .
O271 O 0.6256(4) 0.0823(3) 0.8496(2) 0.0107(7) Uani 1 1 d . . . . .
O272 O 0.8082(5) 0.7744(3) 0.0954(2) 0.0142(7) Uani 1 1 d . . . . .
O172 O 0.7726(5) 0.8497(3) 0.2362(2) 0.0130(7) Uani 1 1 d . . . . .
O182 O 0.7061(5) 0.2827(3) 0.1481(2) 0.0119(7) Uani 1 1 d . . . . .
O281 O 0.6933(4) 0.7834(3) 0.8481(2) 0.0120(7) Uani 1 1 d . . . . .
O282 O 0.7736(5) 0.1299(3) 0.2847(2) 0.0126(7) Uani 1 1 d . . . . .
O181 O 0.7794(5) 0.6141(3) 0.9765(2) 0.0178(8) Uani 1 1 d . . . . .
H181 H 0.792157 0.678363 1.000249 0.027 Uiso 1 1 calc GR . . . .
C71 C 0.6444(6) 0.1682(4) 0.8993(3) 0.0088(7) Uani 1 1 d . . . . .
C72 C 0.7952(6) 0.7544(4) 0.1897(3) 0.0097(10) Uani 1 1 d . . . . .
N1 N 0.7306(5) 0.5253(4) 0.5729(3) 0.0095(8) Uani 1 1 d . . . . .
N2 N 0.7635(6) 0.4248(4) 0.5320(3) 0.0126(8) Uani 1 1 d . . . . .
C82 C 0.7567(7) 0.2529(4) 0.2348(3) 0.0108(10) Uani 1 1 d . . . . .
C31 C 0.6792(6) 0.3132(4) 0.8410(3) 0.0088(7) Uani 1 1 d . . . . .
C41 C 0.6945(6) 0.4150(4) 0.8910(3) 0.0089(9) Uani 1 1 d . . . . .
H41 H 0.692705 0.391845 0.960864 0.011 Uiso 1 1 calc R . . . .
C32 C 0.7990(6) 0.6114(4) 0.2569(3) 0.0078(9) Uani 1 1 d . . . . .
C21 C 0.6915(6) 0.3476(4) 0.7363(3) 0.0088(10) Uani 1 1 d . . . . .
H21 H 0.683738 0.280317 0.702704 0.011 Uiso 1 1 calc R . . . .
C42 C 0.7966(6) 0.4988(4) 0.2164(3) 0.0085(9) Uani 1 1 d . . . . .
H42 H 0.803182 0.511854 0.146637 0.010 Uiso 1 1 calc R . . . .
C52 C 0.7845(6) 0.3687(4) 0.2788(3) 0.0070(9) Uani 1 1 d . . . . .
C81 C 0.7262(6) 0.6614(4) 0.8870(3) 0.0088(10) Uani 1 1 d . . . . .
C22 C 0.7871(6) 0.5908(4) 0.3607(3) 0.0100(10) Uani 1 1 d . . . . .
H22 H 0.785556 0.665316 0.388599 0.012 Uiso 1 1 calc R . . . .
C51 C 0.7122(6) 0.5499(4) 0.8364(3) 0.0103(10) Uani 1 1 d . . . . .
C11 C 0.7157(6) 0.4837(4) 0.6807(3) 0.0096(10) Uani 1 1 d . . . . .
C61 C 0.7193(6) 0.5853(4) 0.7311(3) 0.0097(10) Uani 1 1 d . . . . .
H61 H 0.726360 0.676382 0.695016 0.012 Uiso 1 1 calc R . . . .
C62 C 0.7787(6) 0.3467(4) 0.3831(3) 0.0113(10) Uani 1 1 d . . . . .
H62 H 0.775627 0.258454 0.424814 0.014 Uiso 1 1 calc R . . . .
C12 C 0.7775(6) 0.4587(4) 0.4240(3) 0.0103(10) Uani 1 1 d . . . . .
O1W O 0.9774(5) 0.0620(3) 1.0880(2) 0.0136(7) Uani 1 1 d D . . . .
H1WA H 1.070(4) 0.036(4) 1.121(2) 0.020 Uiso 1 1 d DR . . . .
H1WB H 1.017(5) 0.102(4) 1.0280(17) 0.020 Uiso 1 1 d DR . . . .
O2W O 0.4157(5) 0.0032(4) 1.3300(2) 0.0191(8) Uani 1 1 d D . . . .
H2WA H 0.461(5) -0.002(5) 1.3831(17) 0.029 Uiso 1 1 d DR . . . .
H2WB H 0.291(3) -0.006(5) 1.343(2) 0.029 Uiso 1 1 d DR . . . .
O4W O 0.6379(8) 0.8476(5) 0.5045(5) 0.0379(15) Uani 0.7 1 d D . P . .
H4WA H 0.752(7) 0.880(7) 0.478(6) 0.057 Uiso 0.7 1 d DR . P . .
H4WB H 0.653(11) 0.763(3) 0.506(6) 0.057 Uiso 0.7 1 d DR . P . .
O3W O 0.9877(7) 0.0416(7) 0.5924(4) 0.0763(19) Uani 1 1 d D . . . .
H3W H 1.062(18) 0.106(12) 0.561(13) 0.114 Uiso 0.37(11) 1 d DR . P A -2
H3WA H 1.011992 -0.018876 0.559066 0.114 Uiso 0.63(11) 1 d D . P A -1
H3WB H 1.053482 -0.015116 0.633581 0.114 Uiso 1 1 d DG . . . .


_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 O171 2.248(3) . ?
Dy1 O271 2.329(3) 2_657 ?
Dy1 O172 2.300(3) 1_546 ?
Dy1 O182 2.381(3) 1_556 ?
Dy1 O281 2.479(3) 2_667 ?
Dy1 O282 2.449(3) 1_556 ?
Dy1 C82 2.763(4) 1_556 ?
Dy1 O1W 2.415(3) . ?
Dy1 O2W 2.395(3) . ?
O171 C71 1.250(5) . ?
O271 C71 1.270(5) . ?
O272 C72 1.252(5) . ?
O172 C72 1.270(5) . ?
O182 C82 1.260(5) . ?
O281 C81 1.226(5) . ?
O282 C82 1.262(5) . ?
O181 C81 1.307(5) . ?
C71 C31 1.502(6) . ?
C72 C32 1.504(6) . ?
N1 N2 1.264(5) . ?
N1 C11 1.424(5) . ?
N2 C12 1.428(5) . ?
C82 C52 1.499(5) . ?
C31 C41 1.404(5) . ?
C31 C21 1.384(6) . ?
C41 C51 1.385(6) . ?
C32 C42 1.397(5) . ?
C32 C22 1.381(6) . ?
C21 C11 1.404(6) . ?
C42 C52 1.377(6) . ?
C52 C62 1.392(6) . ?
C81 C51 1.495(5) . ?
C22 C12 1.397(6) . ?
C51 C61 1.396(6) . ?
C11 C61 1.389(5) . ?
C62 C12 1.390(6) . ?

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
O171 Dy1 O271 85.76(10) . 2_657 ?
O171 Dy1 O172 123.87(10) . 1_546 ?
O171 Dy1 O182 80.92(10) . 1_556 ?
O171 Dy1 O281 77.62(10) . 2_667 ?
O171 Dy1 O282 130.65(10) . 1_556 ?
O171 Dy1 C82 106.96(12) . 1_556 ?
O171 Dy1 O1W 72.83(10) . . ?
O171 Dy1 O2W 149.67(11) . . ?
O271 Dy1 O182 147.40(10) 2_657 1_556 ?
O271 Dy1 O281 77.52(9) 2_657 2_667 ?
O271 Dy1 O282 143.06(10) 2_657 1_556 ?
O271 Dy1 C82 154.61(11) 2_657 1_556 ?
O271 Dy1 O1W 129.58(10) 2_657 . ?
O271 Dy1 O2W 75.75(10) 2_657 . ?
O172 Dy1 O271 82.51(10) 1_546 2_657 ?
O172 Dy1 O182 129.38(10) 1_546 1_556 ?
O172 Dy1 O281 149.48(10) 1_546 2_667 ?
O172 Dy1 O282 80.86(10) 1_546 1_556 ?
O172 Dy1 C82 106.60(12) 1_546 1_556 ?
O172 Dy1 O1W 73.60(11) 1_546 . ?
O172 Dy1 O2W 77.80(11) 1_546 . ?
O182 Dy1 O281 70.63(10) 1_556 2_667 ?
O182 Dy1 O282 54.03(10) 1_556 1_556 ?
O182 Dy1 C82 27.07(11) 1_556 1_556 ?
O182 Dy1 O1W 74.13(10) 1_556 . ?
O182 Dy1 O2W 101.95(11) 1_556 . ?
O281 Dy1 C82 83.77(11) 2_667 1_556 ?
O282 Dy1 O281 101.70(9) 1_556 2_667 ?
O282 Dy1 C82 27.18(11) 1_556 1_556 ?
O1W Dy1 O281 136.80(10) . 2_667 ?
O1W Dy1 O282 76.01(10) . 1_556 ?
O1W Dy1 C82 75.72(12) . 1_556 ?
O2W Dy1 O281 75.07(11) . 2_667 ?
O2W Dy1 O282 68.61(10) . 1_556 ?
O2W Dy1 C82 82.99(12) . 1_556 ?
O2W Dy1 O1W 137.29(11) . . ?
C71 O171 Dy1 171.9(3) . . ?
C71 O271 Dy1 139.4(3) . 2_657 ?
C72 O172 Dy1 117.9(3) . 1_564 ?
C82 O182 Dy1 93.6(2) . 1_554 ?
C81 O281 Dy1 134.8(3) . 2_667 ?
C82 O282 Dy1 90.4(3) . 1_554 ?
O171 C71 O271 124.0(4) . . ?
O171 C71 C31 118.1(4) . . ?
O271 C71 C31 117.9(4) . . ?
O272 C72 O172 123.9(4) . . ?
O272 C72 C32 120.9(4) . . ?
O172 C72 C32 115.2(4) . . ?
N2 N1 C11 112.4(4) . . ?
N1 N2 C12 115.5(4) . . ?
O182 C82 Dy1 59.3(2) . 1_554 ?
O182 C82 O282 121.0(4) . . ?
O182 C82 C52 117.7(4) . . ?
O282 C82 Dy1 62.4(2) . 1_554 ?
O282 C82 C52 121.3(4) . . ?
C52 C82 Dy1 167.8(3) . 1_554 ?
C41 C31 C71 121.2(4) . . ?
C21 C31 C71 119.2(4) . . ?
C21 C31 C41 119.5(4) . . ?
C51 C41 C31 120.1(4) . . ?
C42 C32 C72 120.4(4) . . ?
C22 C32 C72 120.2(4) . . ?
C22 C32 C42 119.2(4) . . ?
C31 C21 C11 120.3(4) . . ?
C52 C42 C32 120.6(4) . . ?
C42 C52 C82 119.1(4) . . ?
C42 C52 C62 120.5(4) . . ?
C62 C52 C82 120.1(4) . . ?
O281 C81 O181 124.1(4) . . ?
O281 C81 C51 123.5(4) . . ?
O181 C81 C51 112.4(4) . . ?
C32 C22 C12 120.3(4) . . ?
C41 C51 C81 121.7(4) . . ?
C41 C51 C61 120.4(4) . . ?
C61 C51 C81 117.9(4) . . ?
C21 C11 N1 122.9(4) . . ?
C61 C11 N1 117.1(4) . . ?
C61 C11 C21 119.9(4) . . ?
C11 C61 C51 119.6(4) . . ?
C12 C62 C52 119.1(4) . . ?
C22 C12 N2 125.4(4) . . ?
C62 C12 N2 114.3(4) . . ?
C62 C12 C22 120.3(4) . . ?

_olex2_submission_original_sample_id MUV-4a
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.678
_oxdiff_exptl_absorpt_empirical_full_min 0.643
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_dy-jc23a11-125c-a_ref3
_database_code_depnum_ccdc_archive 'CCDC 1855294'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_audit_creation_date             2018-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
?
?
?
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H7 Dy N2 O8, 1.76(H2 O)'
_chemical_formula_sum            'C16 H10.52 Dy N2 O9.76'
_chemical_formula_weight         549.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy C16 H6 O8 N2'
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      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                   7.1771(2)
_cell_length_b                   9.0830(3)
_cell_length_c                   13.2629(4)
_cell_angle_alpha                109.487(3)
_cell_angle_beta                 90.285(2)
_cell_angle_gamma                92.121(3)
_cell_volume                     814.38(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3480
_cell_measurement_temperature    119.9(3)
_cell_measurement_theta_max      26.1730
_cell_measurement_theta_min      3.2380
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    4.653
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             529
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 17 0.0257
-8 0 -11 0.0104
5 3 -16 0.0125
-1 11 4 0.0244
7 -1 13 0.0100
1 -11 -4 0.0052
-6 7 -13 0.0205
8 0 10 0.0104
6 -8 13 0.0059

_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.021
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.3132 -4.5507 16.8966 0.6128 0.6458 -0.4554
-8.0059 0.1624 -10.5968 0.1885 0.2431 0.9515
5.1999 3.4176 -16.0882 -0.5605 -0.7329 0.3856
-0.6740 10.8773 3.9929 -0.6863 0.6493 -0.3276
6.9901 -0.6931 12.8473 -0.0961 -0.1223 -0.9878
0.8100 -10.9826 -3.6892 0.6912 -0.6540 0.3075
-6.4266 6.6956 -13.4425 -0.3406 0.3250 0.8823
8.0408 0.2718 10.2713 -0.2223 -0.2370 -0.9457
6.3720 -7.5508 12.8443 0.3960 -0.3774 -0.8371

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11040
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.841
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00   7.00   1.00   40.00    --  -15.64 -63.00-159.68   90
  2  ω    -84.00   6.00   1.00   40.00    --  -15.64 -57.00 -90.00   90
  3  ω    -84.00   9.00   1.00   40.00    --  -15.64 -69.00  19.11   93
  4  ω    -84.00   6.00   1.00   40.00    --  -15.64 -57.00  90.00   90
  5  ω    -53.00  38.00   1.00   40.00    --   16.26 -57.00-120.00   91
  6  ω    -50.00  43.00   1.00   40.00    --   18.00 -69.00  -9.07   93
  7  ω    -51.00  44.00   1.00   40.00    --   18.00 -70.00 164.73   95
  8  ω    -51.00  44.00   1.00   40.00    --   18.00 -70.00  95.08   95
  9  ω    -52.00   3.00   1.00   40.00    --   16.26 -69.00 -47.12   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0362743000
_diffrn_orient_matrix_UB_12      -0.0684883000
_diffrn_orient_matrix_UB_13      0.0085635000
_diffrn_orient_matrix_UB_21      -0.0714725000
_diffrn_orient_matrix_UB_22      0.0436214000
_diffrn_orient_matrix_UB_23      0.0317226000
_diffrn_orient_matrix_UB_31      -0.0579617000
_diffrn_orient_matrix_UB_32      -0.0167314000
_diffrn_orient_matrix_UB_33      -0.0462569000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2455
_reflns_number_total             2785
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         1.223
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.046
_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)+(0.0303P)²+0.4558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0806
_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) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C22)
Uanis(O1) = Uanis(O172)
Uanis(O1W) = Uanis(O1WA)
3. Others
 Sof(O1)=Sof(H1)=1-FVAR(1)
 Sof(O172)=Sof(H172)=FVAR(1)
 Sof(O1WA)=Sof(H1WC)=Sof(H1WD)=1-FVAR(2)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(2)
 Fixed Sof: O2W(0.3) H2WA(0.3) H2WB(0.3) O2WA(0.46) H2WC(0.46) H2WD(0.46)
4.a Free rotating group:
 O2W(H2WA,H2WB,O2WA,H2WC,H2WD)
4.b :
 O1W(H1WA,H1WB,O1WA,H1WC,H1WD)
4.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C41(H41), C61(H61), C62(H62), C21(H21), C22(H22)
4.d Idealised tetrahedral OH refined as rotating group:
 O172(H172), O1(H1)
;
_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 0.17742(5) 0.68183(4) 1.07733(2) 0.01348(12) Uani 1 1 d . . . . .
O181 O 0.3431(6) 0.5692(5) 0.9277(3) 0.0144(10) Uani 1 1 d . . . . .
O182 O 1.0456(6) 0.4131(5) 0.0662(3) 0.0121(10) Uani 1 1 d . . . . .
O281 O 0.5490(7) 0.3865(5) 0.8581(3) 0.0172(11) Uani 1 1 d . . . . .
O171 O 0.7442(7) 1.0980(5) 0.7676(3) 0.0174(11) Uani 1 1 d . . . . .
O282 O 1.0399(7) 0.6106(5) 0.2175(3) 0.0210(12) Uani 1 1 d . . . . .
O271 O 0.6650(7) 1.0897(5) 0.9256(3) 0.0206(12) Uani 1 1 d . . . . .
O272 O 0.9276(7) -0.1402(5) 0.1058(4) 0.0242(12) Uani 1 1 d . . . . .
N2 N 0.7480(8) 0.3994(6) 0.4933(4) 0.0138(13) Uani 1 1 d . . . . .
C82 C 1.0114(9) 0.4692(7) 0.1668(5) 0.0135(15) Uani 1 1 d . . . . .
N1 N 0.7282(8) 0.5436(6) 0.5227(4) 0.0144(13) Uani 1 1 d . . . . .
C51 C 0.5496(9) 0.6057(7) 0.7981(5) 0.0113(14) Uani 1 1 d . . . . .
O172 O 0.6770(13) -0.1207(8) 0.2172(6) 0.024(2) Uani 0.684(11) 1 d . . P A 1
H172 H 0.641170 -0.207046 0.172530 0.036 Uiso 0.684(11) 1 calc GR . P A 1
C81 C 0.4739(9) 0.5153(8) 0.8665(5) 0.0143(15) Uani 1 1 d . . . . .
C52 C 0.9371(9) 0.3606(7) 0.2226(5) 0.0109(14) Uani 1 1 d . . . . .
C42 C 0.9257(9) 0.1987(7) 0.1745(5) 0.0129(15) Uani 1 1 d . . . . .
H42 H 0.967795 0.151392 0.103610 0.016 Uiso 1 1 calc R . . . .
C41 C 0.5676(9) 0.7688(7) 0.8402(5) 0.0146(15) Uani 1 1 d . . . . .
H41 H 0.529497 0.822624 0.911072 0.017 Uiso 1 1 calc R . . . .
C12 C 0.8089(9) 0.3378(7) 0.3847(5) 0.0134(11) Uani 1 1 d . . . . .
C61 C 0.6046(9) 0.5246(7) 0.6939(5) 0.0131(15) Uani 1 1 d . . . . .
H61 H 0.596579 0.413638 0.666451 0.016 Uiso 1 1 calc R . . . .
C11 C 0.6716(9) 0.6108(7) 0.6312(5) 0.0119(15) Uani 1 1 d . . . . .
C71 C 0.6835(9) 1.0235(8) 0.8265(5) 0.0162(16) Uani 1 1 d . . . . .
C62 C 0.8790(9) 0.4310(8) 0.3278(5) 0.0129(15) Uani 1 1 d . . . . .
H62 H 0.887432 0.541511 0.360146 0.016 Uiso 1 1 calc R . . . .
C21 C 0.6876(9) 0.7724(7) 0.6719(5) 0.0127(15) Uani 1 1 d . . . . .
H21 H 0.730014 0.829608 0.627619 0.015 Uiso 1 1 calc R . . . .
C22 C 0.7948(9) 0.1768(7) 0.3367(5) 0.0134(11) Uani 1 1 d . . . . .
H22 H 0.745922 0.113376 0.375397 0.016 Uiso 1 1 calc R . . . .
C32 C 0.8523(10) 0.1077(7) 0.2314(5) 0.0151(16) Uani 1 1 d . . . . .
C72 C 0.8364(11) -0.0664(8) 0.1813(6) 0.0246(18) Uani 1 1 d . . . . .
C31 C 0.6418(9) 0.8510(7) 0.7773(5) 0.0133(15) Uani 1 1 d . . . . .
O1W O 0.331(7) -0.080(4) 0.444(3) 0.121(6) Uani 0.251(14) 1 d . . P B -2
H1WA H 0.256819 0.021319 0.475165 0.181 Uiso 0.251(14) 1 d G . P B -2
H1WB H 0.337852 -0.111146 0.360814 0.181 Uiso 0.251(14) 1 d G . P B -2
O1WA O 0.511(2) -0.1150(13) 0.3996(11) 0.121(6) Uani 0.749(14) 1 d G . P B -1
H1WC H 0.575910 -0.016164 0.483879 0.181 Uiso 0.749(14) 1 d G . P B -1
H1WD H 0.473131 -0.057382 0.347204 0.181 Uiso 0.749(14) 1 d G . P B -1
O1 O 0.784(3) -0.1520(19) 0.2385(15) 0.024(2) Uani 0.316(11) 1 d . . P A 2
H1 H 0.810725 -0.245176 0.206834 0.036 Uiso 0.316(11) 1 calc GR . P A 2
O2W O 0.876(3) -0.151(3) 0.4130(18) 0.055(7) Uani 0.3 1 d . . P C -1
H2WA H 0.811943 -0.098380 0.467740 0.082 Uiso 0.3 1 d G . P C -1
H2WB H 0.975929 -0.091994 0.415806 0.082 Uiso 0.3 1 d G . P C -1
O2WA O 1.048(3) -0.140(2) 0.4354(13) 0.112(8) Uani 0.46 1 d G . P C 2
H2WC H 0.948558 -0.085701 0.444477 0.168 Uiso 0.46 1 d G . P C 2
H2WD H 1.069323 -0.180820 0.367357 0.168 Uiso 0.46 1 d G . P C 2


_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 O181 2.271(4) . ?
Dy1 O182 2.387(4) 2_666 ?
Dy1 O182 2.542(4) 1_456 ?
Dy1 O281 2.324(5) 2_667 ?
Dy1 O171 2.389(4) 2_677 ?
Dy1 O282 2.372(4) 1_456 ?
Dy1 O271 2.338(5) 2_677 ?
Dy1 O272 2.405(5) 1_466 ?
Dy1 C82 2.816(7) 1_456 ?
Dy1 C71 2.702(7) 2_677 ?
O181 C81 1.247(7) . ?
O182 C82 1.288(7) . ?
O281 C81 1.278(7) . ?
O171 C71 1.262(8) . ?
O282 C82 1.243(7) . ?
O271 C71 1.260(8) . ?
O272 C72 1.213(8) . ?
N2 N1 1.250(7) . ?
N2 C12 1.437(8) . ?
C82 C52 1.503(9) . ?
N1 C11 1.431(8) . ?
C51 C81 1.505(9) . ?
C51 C41 1.398(8) . ?
C51 C61 1.399(8) . ?
O172 H172 0.8400 . ?
O172 C72 1.377(10) . ?
C52 C42 1.393(8) . ?
C52 C62 1.400(8) . ?
C42 H42 0.9500 . ?
C42 C32 1.385(9) . ?
C41 H41 0.9500 . ?
C41 C31 1.389(9) . ?
C12 C62 1.392(9) . ?
C12 C22 1.386(9) . ?
C61 H61 0.9500 . ?
C61 C11 1.395(9) . ?
C11 C21 1.384(8) . ?
C71 C31 1.500(9) . ?
C62 H62 0.9500 . ?
C21 H21 0.9500 . ?
C21 C31 1.389(9) . ?
C22 H22 0.9500 . ?
C22 C32 1.399(8) . ?
C32 C72 1.497(9) . ?
C72 O1 1.302(18) . ?
O1W H1WA 1.0404 . ?
O1W H1WB 1.0442 . ?
O1WA H1WC 1.2513 . ?
O1WA H1WD 1.0407 . ?
O1 H1 0.8400 . ?
O2W H2WA 0.8701 . ?
O2W H2WB 0.8699 . ?
O2WA H2WC 0.8698 . ?
O2WA H2WD 0.8704 . ?

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
O181 Dy1 O182 89.39(14) . 1_456 ?
O181 Dy1 O182 73.84(15) . 2_666 ?
O181 Dy1 O281 76.12(16) . 2_667 ?
O181 Dy1 O171 130.24(16) . 2_677 ?
O181 Dy1 O282 138.37(15) . 1_456 ?
O181 Dy1 O271 83.26(15) . 2_677 ?
O181 Dy1 O272 129.78(16) . 1_466 ?
O181 Dy1 C82 114.47(17) . 1_456 ?
O181 Dy1 C71 108.55(18) . 2_677 ?
O182 Dy1 O182 69.52(16) 2_666 1_456 ?
O182 Dy1 O171 142.42(15) 2_666 2_677 ?
O182 Dy1 O272 70.51(15) 2_666 1_466 ?
O182 Dy1 C82 27.21(15) 1_456 1_456 ?
O182 Dy1 C82 87.65(17) 2_666 1_456 ?
O182 Dy1 C71 128.96(18) 2_666 2_677 ?
O182 Dy1 C71 156.66(18) 1_456 2_677 ?
O281 Dy1 O182 141.36(15) 2_667 2_666 ?
O281 Dy1 O182 86.53(15) 2_667 1_456 ?
O281 Dy1 O171 76.19(16) 2_667 2_677 ?
O281 Dy1 O282 83.38(17) 2_667 1_456 ?
O281 Dy1 O271 88.22(17) 2_667 2_677 ?
O281 Dy1 O272 147.95(16) 2_667 1_466 ?
O281 Dy1 C82 83.18(17) 2_667 1_456 ?
O281 Dy1 C71 83.58(18) 2_667 2_677 ?
O171 Dy1 O182 128.92(14) 2_677 1_456 ?
O171 Dy1 O272 72.20(16) 2_677 1_466 ?
O171 Dy1 C82 102.21(17) 2_677 1_456 ?
O171 Dy1 C71 27.85(17) 2_677 2_677 ?
O282 Dy1 O182 53.13(14) 1_456 1_456 ?
O282 Dy1 O182 103.70(16) 1_456 2_666 ?
O282 Dy1 O171 77.07(15) 1_456 2_677 ?
O282 Dy1 O272 84.56(17) 1_456 1_466 ?
O282 Dy1 C82 25.97(16) 1_456 1_456 ?
O282 Dy1 C71 104.59(18) 1_456 2_677 ?
O271 Dy1 O182 111.52(16) 2_677 2_666 ?
O271 Dy1 O182 171.82(14) 2_677 1_456 ?
O271 Dy1 O171 55.42(15) 2_677 2_677 ?
O271 Dy1 O282 132.35(15) 2_677 1_456 ?
O271 Dy1 O272 78.31(17) 2_677 1_466 ?
O271 Dy1 C82 157.49(18) 2_677 1_456 ?
O271 Dy1 C71 27.77(17) 2_677 2_677 ?
O272 Dy1 O182 109.31(16) 1_466 1_456 ?
O272 Dy1 C82 98.29(18) 1_466 1_456 ?
O272 Dy1 C71 70.95(19) 1_466 2_677 ?
C71 Dy1 C82 130.0(2) 2_677 1_456 ?
C81 O181 Dy1 162.2(4) . . ?
Dy1 O182 Dy1 110.48(16) 2_666 1_654 ?
C82 O182 Dy1 88.3(4) . 1_654 ?
C82 O182 Dy1 126.9(4) . 2_666 ?
C81 O281 Dy1 134.9(4) . 2_667 ?
C71 O171 Dy1 90.0(4) . 2_677 ?
C82 O282 Dy1 97.4(4) . 1_654 ?
C71 O271 Dy1 92.4(4) . 2_677 ?
C72 O272 Dy1 136.2(5) . 1_644 ?
N1 N2 C12 112.3(5) . . ?
O182 C82 Dy1 64.5(3) . 1_654 ?
O182 C82 C52 118.9(6) . . ?
O282 C82 Dy1 56.6(3) . 1_654 ?
O282 C82 O182 121.0(6) . . ?
O282 C82 C52 120.2(6) . . ?
C52 C82 Dy1 174.5(5) . 1_654 ?
N2 N1 C11 114.3(5) . . ?
C41 C51 C81 119.6(6) . . ?
C41 C51 C61 121.1(6) . . ?
C61 C51 C81 119.3(6) . . ?
C72 O172 H172 109.5 . . ?
O181 C81 O281 123.9(6) . . ?
O181 C81 C51 118.8(6) . . ?
O281 C81 C51 117.2(6) . . ?
C42 C52 C82 123.0(6) . . ?
C42 C52 C62 120.8(6) . . ?
C62 C52 C82 116.2(6) . . ?
C52 C42 H42 120.4 . . ?
C32 C42 C52 119.1(6) . . ?
C32 C42 H42 120.4 . . ?
C51 C41 H41 120.4 . . ?
C31 C41 C51 119.2(6) . . ?
C31 C41 H41 120.4 . . ?
C62 C12 N2 123.4(6) . . ?
C22 C12 N2 116.6(6) . . ?
C22 C12 C62 120.0(6) . . ?
C51 C61 H61 120.8 . . ?
C11 C61 C51 118.3(6) . . ?
C11 C61 H61 120.8 . . ?
C61 C11 N1 124.3(6) . . ?
C21 C11 N1 114.9(6) . . ?
C21 C11 C61 120.9(6) . . ?
O171 C71 Dy1 62.1(3) . 2_677 ?
O171 C71 C31 118.7(6) . . ?
O271 C71 Dy1 59.9(3) . 2_677 ?
O271 C71 O171 121.4(6) . . ?
O271 C71 C31 119.9(6) . . ?
C31 C71 Dy1 169.3(5) . 2_677 ?
C52 C62 H62 120.3 . . ?
C12 C62 C52 119.4(6) . . ?
C12 C62 H62 120.3 . . ?
C11 C21 H21 119.9 . . ?
C11 C21 C31 120.3(6) . . ?
C31 C21 H21 119.9 . . ?
C12 C22 H22 120.0 . . ?
C12 C22 C32 120.1(6) . . ?
C32 C22 H22 120.0 . . ?
C42 C32 C22 120.6(6) . . ?
C42 C32 C72 120.3(6) . . ?
C22 C32 C72 119.1(6) . . ?
O272 C72 O172 125.8(7) . . ?
O272 C72 C32 123.8(7) . . ?
O272 C72 O1 111.1(10) . . ?
O172 C72 C32 108.8(6) . . ?
O1 C72 C32 119.8(9) . . ?
C41 C31 C71 119.3(6) . . ?
C21 C31 C41 120.1(6) . . ?
C21 C31 C71 120.5(6) . . ?
H1WA O1W H1WB 110.4 . . ?
H1WC O1WA H1WD 108.7 . . ?
C72 O1 H1 109.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H2WC O2WA H2WD 109.5 . . ?

_olex2_submission_original_sample_id MUV-4b
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.873
