# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1877492'


_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_publcif_datablock.id            {17298287-672a-4ca6-a008-ed8461d04104}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H12 Cl4 Dy N2 O6'
_chemical_formula_weight         752.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   11.4829(5)
_cell_length_b                   18.7948(8)
_cell_length_c                   12.6254(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1630(10)
_cell_angle_gamma                90.00
_cell_volume                     2617.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4794
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      28.42

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    3.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.7122
_exptl_absorpt_process_details   SADABS

_exptl_special_details           ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19423
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.42
_reflns_number_total             6569
_reflns_number_gt                5183
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0153P)²+0.4425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6569
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0515
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.953716(13) 0.048588(7) 0.855930(11) 0.01641(4) Uani 1 1 d . . .
Cl1 Cl 0.43991(12) 0.08516(8) 1.21223(13) 0.0895(5) Uani 1 1 d . . .
O1 O 0.86871(18) 0.02767(10) 0.99962(18) 0.0232(5) Uani 1 1 d . . .
C1 C 1.1063(3) 0.19604(18) 0.7966(3) 0.0361(9) Uani 1 1 d . . .
H1A H 1.1274 0.1990 0.8731 0.043 Uiso 1 1 calc R . .
N1 N 1.0359(2) 0.14260(13) 0.7487(2) 0.0264(6) Uani 1 1 d . . .
Cl2 Cl 0.43462(10) 0.13638(7) 0.79418(10) 0.0716(4) Uani 1 1 d . . .
O2 O 0.86112(19) -0.00103(12) 1.16570(18) 0.0296(5) Uani 1 1 d . . .
N2 N 0.9004(3) 0.03045(13) 0.6488(2) 0.0277(7) Uani 1 1 d . . .
C2 C 1.1508(4) 0.2484(2) 0.7388(4) 0.0507(11) Uani 1 1 d . . .
H2A H 1.2003 0.2848 0.7762 0.061 Uiso 1 1 calc R . .
Cl3 Cl 0.62674(10) 0.10430(5) 0.55792(9) 0.0522(3) Uani 1 1 d . . .
O3 O 0.3375(2) 0.13541(18) 0.9846(3) 0.0769(11) Uani 1 1 d . . .
C3 C 1.1198(4) 0.2447(2) 0.6268(4) 0.0507(12) Uani 1 1 d . . .
H3A H 1.1486 0.2786 0.5868 0.061 Uiso 1 1 calc R . .
Cl4 Cl 0.83244(9) 0.23435(5) 0.94643(7) 0.0435(2) Uani 1 1 d . . .
O4 O 0.6038(2) 0.42994(10) 0.66267(18) 0.0259(5) Uani 1 1 d . . .
C4 C 1.0448(3) 0.1899(2) 0.5717(3) 0.0393(9) Uani 1 1 d . . .
O5 O 0.56462(19) 0.37957(10) 0.49580(17) 0.0258(5) Uani 1 1 d . . .
C5 C 1.0060(3) 0.13874(18) 0.6364(3) 0.0305(8) Uani 1 1 d . . .
O6 O 0.7906(2) 0.11423(11) 0.78956(18) 0.0294(5) Uani 1 1 d . . .
C6 C 0.9332(3) 0.08016(18) 0.5840(3) 0.0309(8) Uani 1 1 d . . .
C7 C 0.9006(4) 0.0744(2) 0.4679(3) 0.0399(10) Uani 1 1 d . . .
C8 C 0.8309(4) 0.0156(2) 0.4201(3) 0.0479(11) Uani 1 1 d . . .
H8A H 0.8097 0.0093 0.3440 0.057 Uiso 1 1 calc R . .
C9 C 0.7946(4) -0.0321(2) 0.4843(3) 0.0473(11) Uani 1 1 d . . .
H9A H 0.7461 -0.0705 0.4532 0.057 Uiso 1 1 calc R . .
C10 C 0.8313(3) -0.02239(19) 0.5985(3) 0.0374(9) Uani 1 1 d . . .
H10A H 0.8052 -0.0554 0.6419 0.045 Uiso 1 1 calc R . .
C11 C 0.9409(4) 0.1284(2) 0.4055(3) 0.0533(12) Uani 1 1 d . . .
H11A H 0.9190 0.1252 0.3290 0.064 Uiso 1 1 calc R . .
C12 C 1.0085(4) 0.1827(2) 0.4544(3) 0.0532(12) Uani 1 1 d . . .
H12A H 1.0328 0.2168 0.4115 0.064 Uiso 1 1 calc R . .
C13 C 0.8134(3) 0.02616(16) 1.0731(3) 0.0221(7) Uani 1 1 d . . .
C14 C 0.6880(3) 0.05577(17) 1.0495(3) 0.0264(7) Uani 1 1 d . . .
C15 C 0.6296(3) 0.05685(18) 1.1315(3) 0.0366(9) Uani 1 1 d . . .
H15A H 0.6686 0.0396 1.2015 0.044 Uiso 1 1 calc R . .
C16 C 0.5132(3) 0.0835(2) 1.1095(4) 0.0452(10) Uani 1 1 d . . .
C17 C 0.4519(3) 0.1089(2) 1.0065(4) 0.0452(11) Uani 1 1 d . . .
C18 C 0.5115(3) 0.1064(2) 0.9251(3) 0.0413(10) Uani 1 1 d . . .
C19 C 0.6273(3) 0.08101(17) 0.9455(3) 0.0306(8) Uani 1 1 d . . .
H19A H 0.6655 0.0807 0.8895 0.037 Uiso 1 1 calc R . .
C20 C 0.6020(3) 0.37748(15) 0.6001(3) 0.0211(7) Uani 1 1 d . . .
C21 C 0.6471(3) 0.30726(15) 0.6510(3) 0.0220(7) Uani 1 1 d . . .
C22 C 0.6254(3) 0.24491(16) 0.5901(3) 0.0259(7) Uani 1 1 d . . .
H22A H 0.5806 0.2465 0.5164 0.031 Uiso 1 1 calc R . .
C23 C 0.6689(3) 0.18074(16) 0.6366(3) 0.0255(7) Uani 1 1 d . . .
C24 C 0.7420(3) 0.17402(16) 0.7467(3) 0.0235(7) Uani 1 1 d . . .
C25 C 0.7555(3) 0.23779(16) 0.8066(3) 0.0240(7) Uani 1 1 d . . .
C26 C 0.7113(3) 0.30223(16) 0.7617(3) 0.0261(7) Uani 1 1 d . . .
H26A H 0.7245 0.3428 0.8056 0.031 Uiso 1 1 calc R . .


_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 O6 2.204(2) . ?
Dy1 O5 2.305(2) 4_666 ?
Dy1 O4 2.319(2) 2_646 ?
Dy1 O1 2.320(2) . ?
Dy1 O2 2.391(2) 3_757 ?
Dy1 N2 2.537(3) . ?
Dy1 N1 2.561(3) . ?
Dy1 O1 2.733(2) 3_757 ?
Dy1 C13 2.932(3) 3_757 ?
Dy1 Dy1 3.9430(3) 3_757 ?
Cl1 C16 1.732(4) . ?
O1 C13 1.262(4) . ?
O1 Dy1 2.733(2) 3_757 ?
C1 N1 1.325(4) . ?
C1 C2 1.404(5) . ?
N1 C5 1.365(4) . ?
Cl2 C18 1.737(4) . ?
O2 C13 1.254(4) . ?
O2 Dy1 2.391(2) 3_757 ?
N2 C10 1.319(4) . ?
N2 C6 1.362(4) . ?
C2 C3 1.360(6) . ?
Cl3 C23 1.737(3) . ?
O3 C17 1.358(4) . ?
C3 C4 1.397(5) . ?
Cl4 C25 1.742(3) . ?
O4 C20 1.260(3) . ?
O4 Dy1 2.3191(19) 2_656 ?
C4 C5 1.412(5) . ?
C4 C12 1.428(5) . ?
O5 C20 1.267(4) . ?
O5 Dy1 2.305(2) 4_565 ?
C5 C6 1.429(5) . ?
O6 C24 1.303(3) . ?
C6 C7 1.413(5) . ?
C7 C8 1.398(5) . ?
C7 C11 1.439(5) . ?
C8 C9 1.351(5) . ?
C9 C10 1.397(5) . ?
C11 C12 1.326(6) . ?
C13 C14 1.494(4) . ?
C13 Dy1 2.932(3) 3_757 ?
C14 C15 1.381(5) . ?
C14 C19 1.388(4) . ?
C15 C16 1.381(5) . ?
C16 C17 1.379(6) . ?
C17 C18 1.385(5) . ?
C18 C19 1.369(4) . ?
C20 C21 1.496(4) . ?
C21 C22 1.386(4) . ?
C21 C26 1.390(4) . ?
C22 C23 1.373(4) . ?
C23 C24 1.415(4) . ?
C24 C25 1.403(4) . ?
C25 C26 1.373(4) . ?

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
O6 Dy1 O5 101.14(8) . 4_666 ?
O6 Dy1 O4 108.17(8) . 2_646 ?
O5 Dy1 O4 136.22(7) 4_666 2_646 ?
O6 Dy1 O1 83.93(8) . . ?
O5 Dy1 O1 76.30(7) 4_666 . ?
O4 Dy1 O1 75.30(7) 2_646 . ?
O6 Dy1 O2 148.68(8) . 3_757 ?
O5 Dy1 O2 89.27(8) 4_666 3_757 ?
O4 Dy1 O2 82.32(8) 2_646 3_757 ?
O1 Dy1 O2 127.37(7) . 3_757 ?
O6 Dy1 N2 75.39(8) . . ?
O5 Dy1 N2 142.35(8) 4_666 . ?
O4 Dy1 N2 77.66(8) 2_646 . ?
O1 Dy1 N2 138.56(8) . . ?
O2 Dy1 N2 78.41(8) 3_757 . ?
O6 Dy1 N1 79.17(8) . . ?
O5 Dy1 N1 78.13(8) 4_666 . ?
O4 Dy1 N1 138.29(8) 2_646 . ?
O1 Dy1 N1 145.83(8) . . ?
O2 Dy1 N1 74.16(8) 3_757 . ?
N2 Dy1 N1 64.32(9) . . ?
O6 Dy1 O1 160.82(7) . 3_757 ?
O5 Dy1 O1 69.23(7) 4_666 3_757 ?
O4 Dy1 O1 72.65(7) 2_646 3_757 ?
O1 Dy1 O1 77.73(7) . 3_757 ?
O2 Dy1 O1 50.07(7) 3_757 3_757 ?
N2 Dy1 O1 122.58(7) . 3_757 ?
N1 Dy1 O1 113.47(7) . 3_757 ?
O6 Dy1 C13 172.19(9) . 3_757 ?
O5 Dy1 C13 77.53(8) 4_666 3_757 ?
O4 Dy1 C13 77.29(8) 2_646 3_757 ?
O1 Dy1 C13 103.08(8) . 3_757 ?
O2 Dy1 C13 24.67(8) 3_757 3_757 ?
N2 Dy1 C13 100.86(9) . 3_757 ?
N1 Dy1 C13 93.04(8) . 3_757 ?
O1 Dy1 C13 25.44(7) 3_757 3_757 ?
O6 Dy1 Dy1 126.32(6) . 3_757 ?
O5 Dy1 Dy1 67.35(5) 4_666 3_757 ?
O4 Dy1 Dy1 69.15(5) 2_646 3_757 ?
O1 Dy1 Dy1 42.63(5) . 3_757 ?
O2 Dy1 Dy1 84.97(5) 3_757 3_757 ?
N2 Dy1 Dy1 144.52(6) . 3_757 ?
N1 Dy1 Dy1 139.72(6) . 3_757 ?
O1 Dy1 Dy1 35.10(4) 3_757 3_757 ?
C13 Dy1 Dy1 60.49(6) 3_757 3_757 ?
C13 O1 Dy1 170.3(2) . . ?
C13 O1 Dy1 86.12(18) . 3_757 ?
Dy1 O1 Dy1 102.27(7) . 3_757 ?
N1 C1 C2 124.0(4) . . ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Dy1 123.4(2) . . ?
C5 N1 Dy1 119.3(2) . . ?
C13 O2 Dy1 102.58(19) . 3_757 ?
C10 N2 C6 117.2(3) . . ?
C10 N2 Dy1 122.5(2) . . ?
C6 N2 Dy1 119.9(2) . . ?
C3 C2 C1 118.4(4) . . ?
C2 C3 C4 120.2(4) . . ?
C20 O4 Dy1 137.3(2) . 2_656 ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C12 123.2(4) . . ?
C5 C4 C12 119.2(4) . . ?
C20 O5 Dy1 140.32(19) . 4_565 ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 117.8(3) . . ?
C4 C5 C6 119.7(3) . . ?
C24 O6 Dy1 149.4(2) . . ?
N2 C6 C7 122.2(3) . . ?
N2 C6 C5 118.4(3) . . ?
C7 C6 C5 119.4(3) . . ?
C8 C7 C6 117.6(4) . . ?
C8 C7 C11 123.6(4) . . ?
C6 C7 C11 118.7(4) . . ?
C9 C8 C7 120.0(4) . . ?
C8 C9 C10 118.6(4) . . ?
N2 C10 C9 124.3(4) . . ?
C12 C11 C7 121.6(4) . . ?
C11 C12 C4 121.3(4) . . ?
O2 C13 O1 121.0(3) . . ?
O2 C13 C14 119.0(3) . . ?
O1 C13 C14 120.0(3) . . ?
O2 C13 Dy1 52.75(15) . 3_757 ?
O1 C13 Dy1 68.44(16) . 3_757 ?
C14 C13 Dy1 170.3(2) . 3_757 ?
C15 C14 C19 118.9(3) . . ?
C15 C14 C13 119.9(3) . . ?
C19 C14 C13 121.2(3) . . ?
C14 C15 C16 119.9(4) . . ?
C17 C16 C15 121.8(4) . . ?
C17 C16 Cl1 118.2(3) . . ?
C15 C16 Cl1 120.0(3) . . ?
O3 C17 C16 122.0(4) . . ?
O3 C17 C18 120.7(4) . . ?
C16 C17 C18 117.3(3) . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 Cl2 120.1(3) . . ?
C17 C18 Cl2 118.0(3) . . ?
C18 C19 C14 120.2(3) . . ?
O4 C20 O5 124.7(3) . . ?
O4 C20 C21 118.6(3) . . ?
O5 C20 C21 116.8(3) . . ?
C22 C21 C26 117.6(3) . . ?
C22 C21 C20 121.4(3) . . ?
C26 C21 C20 121.0(3) . . ?
C23 C22 C21 121.2(3) . . ?
C22 C23 C24 123.0(3) . . ?
C22 C23 Cl3 118.1(3) . . ?
C24 C23 Cl3 118.9(2) . . ?
O6 C24 C25 122.9(3) . . ?
O6 C24 C23 123.6(3) . . ?
C25 C24 C23 113.5(3) . . ?
C26 C25 C24 123.9(3) . . ?
C26 C25 Cl4 118.4(2) . . ?
C24 C25 Cl4 117.6(2) . . ?
C25 C26 C21 120.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.113

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
