# 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_dy57clq
_database_code_depnum_ccdc_archive 'CCDC 1990016'
loop_
_audit_author_name
_audit_author_address
'Dimitrije Mara'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H18 Cl9 Dy N4 O4'
_chemical_formula_sum            'C36 H18 Cl9 Dy N4 O4'
_chemical_formula_weight         1052.10
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H17 Cl8 N4 O4 Dy'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   25.4963(3)
_cell_length_b                   9.67560(10)
_cell_length_c                   28.9159(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7133.32(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23268
_cell_measurement_temperature    100.6(8)
_cell_measurement_theta_max      66.9930
_cell_measurement_theta_min      3.0020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.834
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 14 -9 0.0273
0 -14 9 0.0214
-3 14 -6 0.0405
0 -10 -15 0.0573
3 -15 3 0.0312
1 3 18 0.0131
2 16 3 0.0498

_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.049
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
0.1153 14.3955 -9.2472 0.1270 0.5335 0.8362
-0.0937 -14.4213 9.1976 -0.1261 -0.5298 -0.8387
-2.6578 13.9129 -6.3378 -0.1640 0.1903 0.9679
0.3965 -10.3614 -14.5842 -0.5539 0.6485 -0.5222
2.5334 -14.9175 2.9371 0.0407 -0.0461 -0.9981
1.0273 3.0250 18.1980 0.6499 -0.7600 0.0090
2.0280 15.5010 2.5233 0.6853 0.1283 0.7169

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72278
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.373
_diffrn_reflns_theta_max         67.373
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.6(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    7.00    --  -41.68 -38.00 -60.00   99
  2  ω    -38.00  83.00   1.00    7.00    --   41.68 -19.00 -30.00  121
  3  ω     34.00 135.00   1.00   25.00    --  106.01 -61.00   0.00  101
  4  ω    103.00 178.00   1.00   25.00    --  106.01  77.00 -60.00   75
  5  ω    103.00 178.00   1.00   25.00    --  106.01  77.00 -90.00   75
  6  ω     33.00 112.00   1.00   25.00    --  106.01-125.00  30.00   79
  7  ω     33.00 112.00   1.00   25.00    --  106.01-125.00-120.00   79
  8  ω   -116.00 -17.00   1.00    7.00    --  -41.68 -38.00  60.00   99
  9  ω    -87.00  -6.00   1.00    7.00    --  -41.68 125.00-150.00   81
 10  ω     53.00 178.00   1.00   25.00    --  106.01  15.00  90.00  125
 11  ω     34.00 135.00   1.00   25.00    --  106.01 -61.00-150.00  101
 12  ω     77.00 178.00   1.00   25.00    --  106.01  61.00 120.00  101
 13  ω     53.00 178.00   1.00   25.00    --  106.01  15.00-120.00  125
 14  ω   -115.00 -14.00   1.00    7.00    --  -41.68 -57.00-180.00  101
 15  ω      6.00  83.00   1.00    7.00    --   41.68 -99.00 150.00   77
 16  ω     77.00 178.00   1.00   25.00    --  106.01  61.00 -30.00  101
 17  ω     77.00 131.00   1.00   25.00    --  106.01  61.00-180.00   54
 18  ω     77.00 178.00   1.00   25.00    --  106.01  61.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1266439000
_diffrn_orient_matrix_UB_12      0.0236310000
_diffrn_orient_matrix_UB_13      0.0246366000
_diffrn_orient_matrix_UB_21      0.0734030000
_diffrn_orient_matrix_UB_22      0.0063142000
_diffrn_orient_matrix_UB_23      -0.0469535000
_diffrn_orient_matrix_UB_31      -0.0625429000
_diffrn_orient_matrix_UB_32      0.0552702000
_diffrn_orient_matrix_UB_33      -0.0051644000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                12142
_reflns_number_total             12770
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         5.055
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Flack x determined using 5528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         12770
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.056
_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)+(0.0803P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.602(5)
 0.398(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), N8(H8), N6(H6A), C30(H30), C42(H42), C47(H47), C69(H69),
 C33(H33), C1(H1), C6(H6), C19(H19), C56(H56), C15(H15), C12(H12), C60(H60),
 C65(H65), C10(H10), C66(H66), C38(H38), C37(H37), C57(H57), C39(H39), C24(H24),
  C55(H55), C11(H11), C51(H51), C64(H64), C3(H3), C20(H20), C28(H28), C2(H2A),
 C21(H21), C29(H29), C46(H46), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_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 0.12641(2) 0.93435(5) 0.35908(2) 0.01292(14) Uani 1 1 d . . . . .
Dy2 Dy 0.39266(2) 0.56576(5) 0.64420(2) 0.01268(14) Uani 1 1 d . . . . .
Cl2 Cl 0.02075(9) 0.4763(3) 0.39226(8) 0.0204(5) Uani 1 1 d . . . . .
Cl15 Cl 0.28716(9) 1.0244(3) 0.60983(8) 0.0204(5) Uani 1 1 d . . . . .
Cl11 Cl 0.47515(10) 1.0459(2) 0.68525(8) 0.0189(5) Uani 1 1 d . . . . .
Cl17 Cl 0.24346(10) 0.4293(2) 0.69637(9) 0.0200(5) Uani 1 1 d . . . . .
Cl18 Cl 0.39282(9) 0.2966(3) 0.65831(9) 0.0209(5) Uani 1 1 d . . . . .
Cl4 Cl -0.02227(10) 1.0729(2) 0.30421(9) 0.0206(5) Uani 1 1 d . . . . .
Cl8 Cl 0.24344(10) 1.0775(2) 0.47549(8) 0.0188(5) Uani 1 1 d . . . . .
Cl13 Cl 0.50842(10) 0.4184(3) 0.52707(9) 0.0215(5) Uani 1 1 d . . . . .
Cl6 Cl 0.20903(10) 0.4546(2) 0.31404(8) 0.0209(5) Uani 1 1 d . . . . .
Cl16 Cl 0.14196(9) 0.8965(3) 0.73673(8) 0.0236(5) Uani 1 1 d . . . . .
Cl14 Cl 0.13332(9) 0.7023(3) 0.54122(8) 0.0218(5) Uani 1 1 d . . . . .
Cl7 Cl 0.35253(10) 0.6062(3) 0.48844(8) 0.0261(5) Uani 1 1 d . . . . .
Cl10 Cl 0.66068(9) 0.8226(2) 0.64188(9) 0.0245(5) Uani 1 1 d . . . . .
Cl3 Cl -0.12423(9) 0.6062(3) 0.26375(9) 0.0238(5) Uani 1 1 d . . . . .
Cl5 Cl 0.39473(9) 0.6757(3) 0.35786(9) 0.0259(5) Uani 1 1 d . . . . .
Cl9 Cl 0.12700(9) 1.2036(3) 0.34424(9) 0.0214(5) Uani 1 1 d . . . . .
Cl1 Cl -0.13081(9) 0.7962(3) 0.46559(10) 0.0287(6) Uani 1 1 d . . . . .
Cl12 Cl 0.61595(11) 0.8913(3) 0.50736(10) 0.0331(6) Uani 1 1 d . . . . .
O7 O 0.3467(3) 0.7610(7) 0.6174(2) 0.0155(14) Uani 1 1 d . . . . .
O1 O 0.0800(2) 0.7414(7) 0.3843(2) 0.0142(13) Uani 1 1 d . . . . .
O5 O 0.4346(2) 0.7533(7) 0.6766(2) 0.0137(13) Uani 1 1 d . . . . .
O8 O 0.3406(3) 0.6029(7) 0.7031(2) 0.0176(13) Uani 1 1 d . . . . .
O4 O 0.1628(3) 0.9014(7) 0.4281(2) 0.0166(14) Uani 1 1 d . . . . .
O2 O 0.0744(3) 0.8978(7) 0.2984(2) 0.0165(13) Uani 1 1 d . . . . .
O6 O 0.4289(3) 0.5956(7) 0.5741(2) 0.0170(14) Uani 1 1 d . . . . .
N5 N 0.4916(3) 0.5301(9) 0.6572(3) 0.0158(17) Uani 1 1 d . . . . .
N4 N 0.1652(3) 0.6200(9) 0.4238(3) 0.0157(16) Uani 1 1 d . . . . .
H4 H 0.137062 0.667515 0.416289 0.019 Uiso 1 1 calc R . . . .
N2 N 0.0758(3) 0.6183(9) 0.2845(3) 0.0156(16) Uani 1 1 d . . . . .
H2 H 0.104693 0.665352 0.289781 0.019 Uiso 1 1 calc R . . . .
N8 N 0.3418(3) 0.8843(9) 0.7164(3) 0.0150(16) Uani 1 1 d . . . . .
H8 H 0.370662 0.837684 0.710272 0.018 Uiso 1 1 calc R . . . .
N7 N 0.3112(3) 0.5072(9) 0.5971(3) 0.0152(16) Uani 1 1 d . . . . .
N6 N 0.4307(3) 0.8777(9) 0.5759(3) 0.0172(17) Uani 1 1 d . . . . .
H6A H 0.402841 0.830234 0.584335 0.021 Uiso 1 1 calc R . . . .
N3 N 0.2252(3) 0.9693(9) 0.3441(3) 0.0182(17) Uani 1 1 d . . . . .
N1 N 0.0443(3) 0.9942(8) 0.4041(3) 0.0150(16) Uani 1 1 d . . . . .
C13 C -0.0177(4) 0.6132(11) 0.2759(3) 0.0154(19) Uani 1 1 d . . . . .
C7 C -0.0013(4) 0.6397(10) 0.4076(3) 0.0153(19) Uani 1 1 d . . . . .
C43 C 0.5102(4) 0.8996(10) 0.6729(3) 0.0152(19) Uani 1 1 d . . . . .
C36 C 0.2076(4) 0.6908(10) 0.4407(3) 0.0144(19) Uani 1 1 d . U . . .
C67 C 0.2488(4) 0.8899(11) 0.7254(3) 0.019(2) Uani 1 1 d . . . . .
C4 C -0.0390(4) 0.9005(11) 0.4322(3) 0.018(2) Uani 1 1 d . . . . .
C63 C 0.2783(4) 0.6175(11) 0.5891(3) 0.017(2) Uani 1 1 d . . . . .
C70 C 0.2469(4) 0.6038(10) 0.7083(3) 0.0147(18) Uani 1 1 d . . . . .
C17 C 0.0301(4) 0.8342(11) 0.2922(3) 0.0151(19) Uani 1 1 d . . . . .
C40 C 0.5720(4) 0.6656(11) 0.6523(3) 0.0171(19) Uani 1 1 d . . . . .
C52 C 0.5115(4) 0.5954(11) 0.5348(3) 0.017(2) Uani 1 1 d . . . . .
C30 C 0.2517(4) 0.4693(11) 0.4482(3) 0.021(2) Uani 1 1 d . . . . .
H30 H 0.281261 0.415583 0.456863 0.026 Uiso 1 1 calc R . . . .
C42 C 0.5639(4) 0.9121(10) 0.6630(3) 0.0165(19) Uani 1 1 d . . . . .
H42 H 0.579529 1.001231 0.663000 0.020 Uiso 1 1 calc R . . . .
C23 C 0.3284(4) 0.6998(11) 0.3464(3) 0.020(2) Uani 1 1 d . . . . .
C18 C 0.0289(4) 0.6878(10) 0.2841(3) 0.0140(19) Uani 1 1 d . . . . .
C47 C 0.4730(5) 1.0931(12) 0.5666(4) 0.028(3) Uani 1 1 d . . . . .
H47 H 0.472376 1.190837 0.569551 0.034 Uiso 1 1 calc R . . . .
C69 C 0.2001(4) 0.6758(11) 0.7161(3) 0.0167(19) Uani 1 1 d . . . . .
H69 H 0.167546 0.628043 0.715551 0.020 Uiso 1 1 calc R . . . .
C14 C -0.0650(4) 0.6877(11) 0.2759(3) 0.017(2) Uani 1 1 d . . . . .
C58 C 0.2269(4) 0.5992(12) 0.5704(4) 0.018(2) Uani 1 1 d . . . . .
C33 C 0.2921(4) 0.8297(11) 0.4781(3) 0.018(2) Uani 1 1 d . . . . .
H33 H 0.320498 0.878648 0.491549 0.022 Uiso 1 1 calc R . . . .
C1 C 0.0276(4) 1.1190(11) 0.4154(3) 0.018(2) Uani 1 1 d . . . . .
H1 H 0.050239 1.195417 0.409986 0.021 Uiso 1 1 calc R . . . .
C8 C 0.0320(4) 0.7507(10) 0.4009(3) 0.0156(19) Uani 1 1 d . . . . .
C6 C -0.0516(4) 0.6542(11) 0.4260(3) 0.020(2) Uani 1 1 d . . . . .
H6 H -0.073291 0.574985 0.429400 0.023 Uiso 1 1 calc R . . . .
C19 C 0.2538(4) 1.0818(11) 0.3524(4) 0.019(2) Uani 1 1 d . . . . .
H19 H 0.236348 1.168324 0.354194 0.023 Uiso 1 1 calc R . . . .
C56 C 0.2459(4) 0.3564(11) 0.5648(4) 0.019(2) Uani 1 1 d . . . . .
H56 H 0.236516 0.265413 0.555592 0.023 Uiso 1 1 calc R . . . .
C15 C -0.0659(4) 0.8276(11) 0.2849(3) 0.0170(19) Uani 1 1 d . . . . .
H15 H -0.098287 0.876013 0.285687 0.020 Uiso 1 1 calc R . . . .
C27 C 0.2514(4) 0.8452(10) 0.3410(3) 0.0165(19) Uani 1 1 d . . . . .
C71 C 0.2959(4) 0.6669(10) 0.7088(3) 0.0143(18) Uani 1 1 d . . . . .
C53 C 0.4693(4) 0.6589(11) 0.5565(3) 0.0151(19) Uani 1 1 d . . . . .
C12 C -0.0139(4) 0.4689(12) 0.2678(3) 0.019(2) Uani 1 1 d . . . . .
H12 H -0.044606 0.416102 0.261974 0.022 Uiso 1 1 calc R . . . .
C32 C 0.2957(4) 0.6919(11) 0.4719(3) 0.019(2) Uani 1 1 d . . . . .
C60 C 0.2135(4) 0.8471(11) 0.5772(3) 0.0173(19) Uani 1 1 d . . . . .
H60 H 0.191557 0.925908 0.574136 0.021 Uiso 1 1 calc R . . . .
C9 C 0.0119(4) 0.8830(10) 0.4135(3) 0.0141(19) Uani 1 1 d . . . . .
C62 C 0.2986(4) 0.7500(10) 0.6014(3) 0.0158(19) Uani 1 1 d . . . . .
C49 C 0.5173(4) 0.8828(13) 0.5444(3) 0.023(2) Uani 1 1 d . . . . .
C65 C 0.3010(5) 1.0953(11) 0.7330(4) 0.021(2) Uani 1 1 d . . . . .
H65 H 0.303828 1.191802 0.738558 0.025 Uiso 1 1 calc R . . . .
C10 C 0.0793(4) 0.4836(11) 0.2774(3) 0.0172(19) Uani 1 1 d . . . . .
H10 H 0.112741 0.440116 0.278252 0.021 Uiso 1 1 calc R . . . .
C66 C 0.2527(4) 1.0341(11) 0.7333(3) 0.018(2) Uani 1 1 d . . . . .
H66 H 0.222056 1.087606 0.738715 0.021 Uiso 1 1 calc R . . . .
C61 C 0.2653(4) 0.8596(10) 0.5947(3) 0.0168(19) Uani 1 1 d . . . . .
C38 C 0.5736(4) 0.4204(11) 0.6448(4) 0.021(2) Uani 1 1 d . . . . .
H38 H 0.592371 0.336115 0.641703 0.026 Uiso 1 1 calc R . . . .
C44 C 0.4844(4) 0.7714(10) 0.6706(3) 0.0141(19) Uani 1 1 d . . . . .
C37 C 0.5195(4) 0.4184(10) 0.6495(4) 0.019(2) Uani 1 1 d . . . . .
H37 H 0.501806 0.332274 0.647063 0.023 Uiso 1 1 calc R . . . .
C57 C 0.2113(4) 0.4617(11) 0.5584(3) 0.020(2) Uani 1 1 d . . . . .
H57 H 0.177363 0.444306 0.546116 0.024 Uiso 1 1 calc R . . . .
C68 C 0.2011(4) 0.8137(11) 0.7245(3) 0.017(2) Uani 1 1 d . . . . .
C31 C 0.2530(4) 0.6146(11) 0.4537(3) 0.019(2) Uani 1 1 d . . . . .
C59 C 0.1961(4) 0.7195(12) 0.5649(3) 0.020(2) Uani 1 1 d . . . . .
C5 C -0.0702(4) 0.7805(11) 0.4391(3) 0.019(2) Uani 1 1 d . . . . .
C35 C 0.2036(4) 0.8378(10) 0.4439(3) 0.0154(19) Uani 1 1 d . . . . .
C39 C 0.5999(4) 0.5430(10) 0.6446(4) 0.0178(19) Uani 1 1 d . . . . .
H39 H 0.636708 0.545347 0.639273 0.021 Uiso 1 1 calc R . . . .
C72 C 0.2952(4) 0.8142(10) 0.7168(3) 0.0149(19) Uani 1 1 d . . . . .
C22 C 0.3060(4) 0.8334(11) 0.3483(3) 0.017(2) Uani 1 1 d . . . . .
C24 C 0.2980(4) 0.5874(11) 0.3359(3) 0.020(2) Uani 1 1 d . . . . .
H24 H 0.313581 0.498319 0.334557 0.025 Uiso 1 1 calc R . . . .
C55 C 0.2951(4) 0.3798(10) 0.5846(3) 0.019(2) Uani 1 1 d . . . . .
H55 H 0.317902 0.303550 0.589482 0.022 Uiso 1 1 calc R . . . .
C34 C 0.2468(4) 0.9012(10) 0.4649(3) 0.017(2) Uani 1 1 d . . . . .
C41 C 0.5944(4) 0.7996(11) 0.6532(3) 0.018(2) Uani 1 1 d . . . . .
C16 C -0.0185(4) 0.8981(11) 0.2930(3) 0.017(2) Uani 1 1 d . . . . .
C11 C 0.0349(5) 0.4051(11) 0.2686(4) 0.021(2) Uani 1 1 d . . . . .
H11 H 0.037842 0.308601 0.263170 0.026 Uiso 1 1 calc R . . . .
C51 C 0.5561(4) 0.6667(12) 0.5204(3) 0.021(2) Uani 1 1 d . . . . .
H51 H 0.584403 0.617390 0.506795 0.026 Uiso 1 1 calc R . . . .
C64 C 0.3459(4) 1.0185(12) 0.7247(3) 0.021(2) Uani 1 1 d . . . . .
H64 H 0.379390 1.061758 0.724881 0.025 Uiso 1 1 calc R . . . .
C45 C 0.5170(4) 0.6543(10) 0.6597(3) 0.0146(18) Uani 1 1 d . . . . .
C3 C -0.0552(4) 1.0355(12) 0.4439(3) 0.023(2) Uani 1 1 d . . . . .
H3 H -0.088611 1.050511 0.457604 0.028 Uiso 1 1 calc R . . . .
C20 C 0.3079(4) 1.0790(11) 0.3585(4) 0.022(2) Uani 1 1 d . . . . .
H20 H 0.326477 1.162871 0.363283 0.026 Uiso 1 1 calc R . . . .
C28 C 0.1642(4) 0.4852(11) 0.4180(3) 0.021(2) Uani 1 1 d . . . . .
H28 H 0.133738 0.442568 0.405550 0.026 Uiso 1 1 calc R . . . .
C54 C 0.4729(4) 0.8071(11) 0.5590(3) 0.018(2) Uani 1 1 d . . . . .
C2 C -0.0226(4) 1.1446(11) 0.4352(4) 0.022(2) Uani 1 1 d . . . . .
H2A H -0.033187 1.236246 0.442366 0.027 Uiso 1 1 calc R . . . .
C21 C 0.3346(4) 0.9557(12) 0.3575(4) 0.024(2) Uani 1 1 d . . . . .
H21 H 0.371349 0.952616 0.362963 0.028 Uiso 1 1 calc R . . . .
C25 C 0.2444(4) 0.6014(12) 0.3270(3) 0.019(2) Uani 1 1 d . . . . .
C29 C 0.2073(5) 0.4043(11) 0.4302(4) 0.023(2) Uani 1 1 d . . . . .
H29 H 0.206539 0.306883 0.426197 0.028 Uiso 1 1 calc R . . . .
C46 C 0.4295(4) 1.0148(11) 0.5804(3) 0.022(2) Uani 1 1 d . . . . .
H46 H 0.399418 1.059139 0.592902 0.027 Uiso 1 1 calc R . . . .
C48 C 0.5166(4) 1.0287(13) 0.5487(4) 0.026(2) Uani 1 1 d . . . . .
H48 H 0.546065 1.081697 0.539238 0.031 Uiso 1 1 calc R . . . .
C50 C 0.5595(4) 0.8058(12) 0.5255(3) 0.022(2) Uani 1 1 d . . . . .
O3 O 0.1693(3) 0.7468(7) 0.3246(2) 0.0169(13) Uani 1 1 d . . . . .
C26 C 0.2181(4) 0.7293(10) 0.3296(3) 0.018(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cl9 2.640(3) . ?
Dy1 O1 2.327(6) . ?
Dy1 O4 2.226(7) . ?
Dy1 O2 2.227(7) . ?
Dy1 N3 2.579(9) . ?
Dy1 N1 2.531(8) . ?
Dy1 O3 2.341(7) . ?
Dy2 Cl18 2.636(3) . ?
Dy2 O7 2.355(6) . ?
Dy2 O5 2.305(7) . ?
Dy2 O8 2.191(7) . ?
Dy2 O6 2.246(7) . ?
Dy2 N5 2.573(8) . ?
Dy2 N7 2.548(8) . ?
Cl2 C7 1.736(10) . ?
Cl15 C61 1.745(10) . ?
Cl11 C43 1.712(10) . ?
Cl17 C70 1.725(10) . ?
Cl4 C16 1.725(11) . ?
Cl8 C34 1.735(10) . ?
Cl13 C52 1.729(11) . ?
Cl6 C25 1.725(11) . ?
Cl16 C68 1.744(9) . ?
Cl14 C59 1.749(10) . ?
Cl7 C32 1.736(10) . ?
Cl10 C41 1.736(10) . ?
Cl3 C14 1.740(10) . ?
Cl5 C23 1.738(10) . ?
Cl1 C5 1.731(10) . ?
Cl12 C50 1.740(10) . ?
O7 C62 1.315(12) . ?
O1 C8 1.319(12) . ?
O5 C44 1.294(12) . ?
O8 C71 1.306(12) . ?
O4 C35 1.291(12) . ?
O2 C17 1.300(12) . ?
O6 C53 1.303(12) . ?
N5 C37 1.313(14) . ?
N5 C45 1.368(14) . ?
N4 C36 1.370(13) . ?
N4 C28 1.315(14) . ?
N2 C18 1.371(13) . ?
N2 C10 1.323(14) . ?
N8 C72 1.369(13) . ?
N8 C64 1.324(15) . ?
N7 C63 1.376(14) . ?
N7 C55 1.348(14) . ?
N6 C54 1.366(14) . ?
N6 C46 1.334(15) . ?
N3 C19 1.331(14) . ?
N3 C27 1.376(14) . ?
N1 C1 1.322(14) . ?
N1 C9 1.384(13) . ?
C13 C18 1.410(14) . ?
C13 C14 1.404(15) . ?
C13 C12 1.419(15) . ?
C7 C8 1.383(15) . ?
C7 C6 1.395(14) . ?
C43 C42 1.404(14) . ?
C43 C44 1.406(15) . ?
C36 C31 1.422(14) . ?
C36 C35 1.430(14) . ?
C67 C66 1.417(15) . ?
C67 C68 1.421(15) . ?
C67 C72 1.414(15) . ?
C4 C9 1.415(14) . ?
C4 C5 1.422(16) . ?
C4 C3 1.412(15) . ?
C63 C58 1.429(14) . ?
C63 C62 1.426(15) . ?
C70 C69 1.401(14) . ?
C70 C71 1.391(14) . ?
C17 C18 1.436(14) . ?
C17 C16 1.384(15) . ?
C40 C39 1.401(14) . ?
C40 C41 1.417(15) . ?
C40 C45 1.422(13) . ?
C52 C53 1.389(15) . ?
C52 C51 1.393(15) . ?
C30 C31 1.415(15) . ?
C30 C29 1.395(17) . ?
C42 C41 1.366(15) . ?
C23 C22 1.415(15) . ?
C23 C24 1.371(16) . ?
C47 C46 1.401(17) . ?
C47 C48 1.375(19) . ?
C69 C68 1.356(15) . ?
C14 C15 1.379(14) . ?
C58 C57 1.432(15) . ?
C58 C59 1.413(16) . ?
C33 C32 1.348(15) . ?
C33 C34 1.399(15) . ?
C1 C2 1.424(15) . ?
C8 C9 1.426(14) . ?
C6 C5 1.364(15) . ?
C19 C20 1.390(16) . ?
C56 C57 1.361(16) . ?
C56 C55 1.397(14) . ?
C15 C16 1.408(15) . ?
C27 C22 1.414(14) . ?
C27 C26 1.445(15) . ?
C71 C72 1.444(14) . ?
C53 C54 1.439(14) . ?
C12 C11 1.389(16) . ?
C32 C31 1.423(15) . ?
C60 C61 1.418(14) . ?
C60 C59 1.359(16) . ?
C62 C61 1.373(14) . ?
C49 C54 1.411(15) . ?
C49 C48 1.417(17) . ?
C49 C50 1.419(17) . ?
C65 C66 1.367(16) . ?
C65 C64 1.387(16) . ?
C10 C11 1.387(16) . ?
C38 C37 1.386(15) . ?
C38 C39 1.363(15) . ?
C44 C45 1.439(14) . ?
C35 C34 1.398(15) . ?
C22 C21 1.415(16) . ?
C24 C25 1.395(16) . ?
C51 C50 1.357(16) . ?
C3 C2 1.368(17) . ?
C20 C21 1.374(16) . ?
C28 C29 1.395(16) . ?
C25 C26 1.410(16) . ?
O3 C26 1.263(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Cl9 147.71(17) . . ?
O1 Dy1 N3 130.9(3) . . ?
O1 Dy1 N1 66.6(2) . . ?
O1 Dy1 O3 75.5(2) . . ?
O4 Dy1 Cl9 106.54(19) . . ?
O4 Dy1 O1 79.4(2) . . ?
O4 Dy1 O2 158.9(3) . . ?
O4 Dy1 N3 76.2(3) . . ?
O4 Dy1 N1 85.2(3) . . ?
O4 Dy1 O3 94.4(2) . . ?
O2 Dy1 Cl9 91.84(19) . . ?
O2 Dy1 O1 79.5(2) . . ?
O2 Dy1 N3 118.0(3) . . ?
O2 Dy1 N1 87.1(3) . . ?
O2 Dy1 O3 79.6(3) . . ?
N3 Dy1 Cl9 80.7(2) . . ?
N1 Dy1 Cl9 82.11(19) . . ?
N1 Dy1 N3 149.8(3) . . ?
O3 Dy1 Cl9 133.85(17) . . ?
O3 Dy1 N3 64.8(3) . . ?
O3 Dy1 N1 141.5(3) . . ?
O7 Dy2 Cl18 147.59(17) . . ?
O7 Dy2 N5 130.1(3) . . ?
O7 Dy2 N7 66.2(2) . . ?
O5 Dy2 Cl18 135.58(17) . . ?
O5 Dy2 O7 74.5(2) . . ?
O5 Dy2 N5 65.9(3) . . ?
O5 Dy2 N7 140.4(3) . . ?
O8 Dy2 Cl18 92.45(19) . . ?
O8 Dy2 O7 79.8(2) . . ?
O8 Dy2 O5 80.6(2) . . ?
O8 Dy2 O6 158.5(3) . . ?
O8 Dy2 N5 120.2(3) . . ?
O8 Dy2 N7 87.6(3) . . ?
O6 Dy2 Cl18 105.43(19) . . ?
O6 Dy2 O7 78.7(2) . . ?
O6 Dy2 O5 94.3(2) . . ?
O6 Dy2 N5 75.3(3) . . ?
O6 Dy2 N7 83.2(2) . . ?
N5 Dy2 Cl18 81.0(2) . . ?
N7 Dy2 Cl18 82.2(2) . . ?
N7 Dy2 N5 147.9(3) . . ?
C62 O7 Dy2 121.0(6) . . ?
C8 O1 Dy1 122.1(6) . . ?
C44 O5 Dy2 120.5(6) . . ?
C71 O8 Dy2 134.7(6) . . ?
C35 O4 Dy1 136.1(6) . . ?
C17 O2 Dy1 134.6(6) . . ?
C53 O6 Dy2 137.6(6) . . ?
C37 N5 Dy2 128.1(7) . . ?
C37 N5 C45 118.4(9) . . ?
C45 N5 Dy2 110.8(6) . . ?
C28 N4 C36 123.9(9) . . ?
C10 N2 C18 122.8(9) . . ?
C64 N8 C72 123.5(8) . . ?
C63 N7 Dy2 114.4(6) . . ?
C55 N7 Dy2 126.5(7) . . ?
C55 N7 C63 118.6(9) . . ?
C46 N6 C54 123.4(9) . . ?
C19 N3 Dy1 127.7(7) . . ?
C19 N3 C27 117.4(9) . . ?
C27 N3 Dy1 111.7(7) . . ?
C1 N1 Dy1 127.0(7) . . ?
C1 N1 C9 118.0(9) . . ?
C9 N1 Dy1 114.7(6) . . ?
C18 C13 C12 118.3(9) . . ?
C14 C13 C18 117.4(9) . . ?
C14 C13 C12 124.3(9) . . ?
C8 C7 Cl2 118.2(8) . . ?
C8 C7 C6 122.7(9) . . ?
C6 C7 Cl2 119.2(8) . . ?
C42 C43 Cl11 118.8(8) . . ?
C42 C43 C44 121.5(9) . . ?
C44 C43 Cl11 119.7(8) . . ?
N4 C36 C31 118.5(9) . . ?
N4 C36 C35 117.7(9) . . ?
C31 C36 C35 123.8(9) . . ?
C66 C67 C68 125.0(10) . . ?
C72 C67 C66 118.6(10) . . ?
C72 C67 C68 116.4(9) . . ?
C9 C4 C5 118.0(9) . . ?
C3 C4 C9 118.2(10) . . ?
C3 C4 C5 123.9(10) . . ?
N7 C63 C58 121.7(10) . . ?
N7 C63 C62 115.8(9) . . ?
C62 C63 C58 122.5(10) . . ?
C69 C70 Cl17 118.4(8) . . ?
C71 C70 Cl17 118.6(8) . . ?
C71 C70 C69 123.0(9) . . ?
O2 C17 C18 120.5(9) . . ?
O2 C17 C16 124.4(9) . . ?
C16 C17 C18 115.1(9) . . ?
C39 C40 C41 124.9(9) . . ?
C39 C40 C45 117.4(9) . . ?
C41 C40 C45 117.7(9) . . ?
C53 C52 Cl13 117.5(8) . . ?
C53 C52 C51 123.2(10) . . ?
C51 C52 Cl13 119.3(8) . . ?
C29 C30 C31 120.6(10) . . ?
C41 C42 C43 121.9(9) . . ?
C22 C23 Cl5 120.5(8) . . ?
C24 C23 Cl5 119.1(9) . . ?
C24 C23 C22 120.3(9) . . ?
N2 C18 C13 119.0(9) . . ?
N2 C18 C17 117.6(8) . . ?
C13 C18 C17 123.4(9) . . ?
C48 C47 C46 120.2(11) . . ?
C68 C69 C70 120.1(9) . . ?
C13 C14 Cl3 120.9(8) . . ?
C15 C14 Cl3 117.9(8) . . ?
C15 C14 C13 121.2(9) . . ?
C63 C58 C57 117.5(10) . . ?
C59 C58 C63 116.8(10) . . ?
C59 C58 C57 125.7(10) . . ?
C32 C33 C34 120.7(9) . . ?
N1 C1 C2 123.2(10) . . ?
O1 C8 C7 124.7(9) . . ?
O1 C8 C9 119.2(9) . . ?
C7 C8 C9 116.1(9) . . ?
C5 C6 C7 121.0(10) . . ?
N3 C19 C20 123.4(10) . . ?
C57 C56 C55 121.1(10) . . ?
C14 C15 C16 119.5(10) . . ?
N3 C27 C22 122.6(9) . . ?
N3 C27 C26 114.1(9) . . ?
C22 C27 C26 123.4(10) . . ?
O8 C71 C70 125.0(9) . . ?
O8 C71 C72 119.9(9) . . ?
C70 C71 C72 115.1(9) . . ?
O6 C53 C52 125.5(9) . . ?
O6 C53 C54 120.0(9) . . ?
C52 C53 C54 114.5(9) . . ?
C11 C12 C13 119.7(10) . . ?
C33 C32 Cl7 119.6(8) . . ?
C33 C32 C31 121.1(9) . . ?
C31 C32 Cl7 119.3(8) . . ?
C59 C60 C61 118.3(9) . . ?
N1 C9 C4 122.0(9) . . ?
N1 C9 C8 115.6(9) . . ?
C4 C9 C8 122.3(9) . . ?
O7 C62 C63 119.8(9) . . ?
O7 C62 C61 124.3(9) . . ?
C61 C62 C63 115.8(9) . . ?
C54 C49 C48 118.7(10) . . ?
C54 C49 C50 116.8(10) . . ?
C48 C49 C50 124.4(10) . . ?
C66 C65 C64 120.9(11) . . ?
N2 C10 C11 120.8(10) . . ?
C65 C66 C67 119.3(10) . . ?
C60 C61 Cl15 117.7(8) . . ?
C62 C61 Cl15 118.2(8) . . ?
C62 C61 C60 124.0(9) . . ?
C39 C38 C37 120.2(9) . . ?
O5 C44 C43 124.9(9) . . ?
O5 C44 C45 119.3(9) . . ?
C43 C44 C45 115.8(9) . . ?
N5 C37 C38 123.0(9) . . ?
C56 C57 C58 118.8(9) . . ?
C67 C68 Cl16 119.8(8) . . ?
C69 C68 Cl16 118.1(8) . . ?
C69 C68 C67 122.0(9) . . ?
C36 C31 C32 116.6(9) . . ?
C30 C31 C36 117.8(9) . . ?
C30 C31 C32 125.6(9) . . ?
C58 C59 Cl14 118.3(8) . . ?
C60 C59 Cl14 119.2(8) . . ?
C60 C59 C58 122.5(9) . . ?
C4 C5 Cl1 119.4(8) . . ?
C6 C5 Cl1 120.8(8) . . ?
C6 C5 C4 119.9(9) . . ?
O4 C35 C36 120.6(9) . . ?
O4 C35 C34 125.3(9) . . ?
C34 C35 C36 114.1(9) . . ?
C38 C39 C40 119.0(9) . . ?
N8 C72 C67 118.2(9) . . ?
N8 C72 C71 118.5(9) . . ?
C67 C72 C71 123.3(9) . . ?
C23 C22 C21 124.3(10) . . ?
C27 C22 C23 117.8(9) . . ?
C27 C22 C21 117.9(10) . . ?
C23 C24 C25 121.2(10) . . ?
N7 C55 C56 122.1(10) . . ?
C33 C34 Cl8 118.6(8) . . ?
C35 C34 Cl8 118.0(8) . . ?
C35 C34 C33 123.4(9) . . ?
C40 C41 Cl10 120.4(8) . . ?
C42 C41 Cl10 119.4(8) . . ?
C42 C41 C40 120.2(9) . . ?
C17 C16 Cl4 119.4(8) . . ?
C17 C16 C15 123.3(10) . . ?
C15 C16 Cl4 117.3(8) . . ?
C10 C11 C12 119.4(10) . . ?
C50 C51 C52 120.7(10) . . ?
N8 C64 C65 119.5(10) . . ?
N5 C45 C40 121.8(9) . . ?
N5 C45 C44 115.5(9) . . ?
C40 C45 C44 122.8(9) . . ?
C2 C3 C4 119.4(10) . . ?
C21 C20 C19 120.4(10) . . ?
N4 C28 C29 120.5(10) . . ?
N6 C54 C53 117.8(9) . . ?
N6 C54 C49 118.7(10) . . ?
C49 C54 C53 123.6(10) . . ?
C3 C2 C1 119.2(10) . . ?
C20 C21 C22 118.3(10) . . ?
C24 C25 Cl6 118.2(9) . . ?
C24 C25 C26 122.8(11) . . ?
C26 C25 Cl6 119.0(8) . . ?
C30 C29 C28 118.7(10) . . ?
N6 C46 C47 119.5(10) . . ?
C47 C48 C49 119.6(10) . . ?
C49 C50 Cl12 119.6(9) . . ?
C51 C50 Cl12 119.5(8) . . ?
C51 C50 C49 120.9(10) . . ?
C26 O3 Dy1 121.0(6) . . ?
C25 C26 C27 114.4(10) . . ?
O3 C26 C27 120.0(9) . . ?
O3 C26 C25 125.5(10) . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on Litholoop'
_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 3.058
_oxdiff_exptl_absorpt_empirical_full_min 0.239
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.602(5)
2 0.398(5)

_exptl_crystal_preparation       Luminescent
