# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_20180526lmm1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2117418'
loop_
_audit_author_name
_audit_author_address
'Xiao-Jiao Song'
;State Key Laboratory of Coordination Chemistry, Nanjing University
China
;
_audit_update_record             
;
2021-10-23 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H56 Cl2 Dy2 N6 O8'
_chemical_formula_weight         1288.92

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.122(4)
_cell_length_b                   10.371(3)
_cell_length_c                   19.538(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.491(4)
_cell_angle_gamma                90
_cell_volume                     2585.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.030
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21796
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5934
_reflns_number_gt                5146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5934
_refine_ls_number_parameters     343
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.026
_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_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 0.35118(2) 0.31345(2) 0.29073(2) 0.01944(10) Uani 1 1 d D . . . .
Cl1 Cl 0.46283(8) 0.37745(10) 0.19706(5) 0.0281(2) Uani 1 1 d . . . . .
O2 O 0.4939(2) 0.2250(3) 0.36047(15) 0.0263(6) Uani 1 1 d . . . . .
O4 O 0.2878(3) 0.2761(3) 0.38583(16) 0.0324(7) Uani 1 1 d . . . . .
H4 H 0.339448 0.224843 0.413576 0.039 Uiso 1 1 calc R U . . .
O1 O 0.1924(3) 0.2761(3) 0.22818(18) 0.0322(7) Uani 1 1 d . . . . .
N1 N 0.2667(3) 0.5264(4) 0.25633(19) 0.0293(8) Uani 1 1 d . . . . .
N3 N 0.4088(3) 0.1406(4) 0.48860(16) 0.0241(7) Uani 1 1 d . . . . .
N2 N 0.4414(3) 0.4910(3) 0.36854(17) 0.0261(7) Uani 1 1 d . . . . .
C15 C 0.6704(4) 0.1730(5) 0.4080(3) 0.0312(10) Uani 1 1 d . . . . .
H15 H 0.660995 0.092337 0.386599 0.037 Uiso 1 1 calc R U . . .
O3 O 0.3566(3) 0.0903(3) 0.25967(19) 0.0398(6) Uani 1 1 d D U . . .
H3A H 0.399(8) 0.041(3) 0.288(4) 0.060 Uiso 0.461(7) 1 d D U P A 1
H3B H 0.4114(13) 0.0415(19) 0.266(4) 0.060 Uiso 0.539(7) 1 d D U P A 2
C2 C 0.0103(4) 0.2537(6) 0.1775(3) 0.0406(12) Uani 1 1 d . . . . .
H2 H 0.013489 0.165056 0.184973 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5863(3) 0.2602(5) 0.3972(2) 0.0255(9) Uani 1 1 d . . . . .
C19 C 0.2199(3) 0.2860(4) 0.4234(2) 0.0231(8) Uani 1 1 d . . . . .
C24 C 0.2397(4) 0.2280(5) 0.4917(2) 0.0271(9) Uani 1 1 d . . . . .
C8 C 0.3371(4) 0.6347(5) 0.2828(3) 0.0363(11) Uani 1 1 d . . . . .
H8A H 0.298442 0.715262 0.275842 0.044 Uiso 1 1 calc R U . . .
H8B H 0.392551 0.639372 0.257608 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1659(4) 0.2421(6) 0.5334(2) 0.0418(12) Uani 1 1 d . . . . .
H23 H 0.179456 0.205282 0.577970 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6041(4) 0.3852(5) 0.4270(2) 0.0319(10) Uani 1 1 d . . . . .
C10 C 0.5302(4) 0.4892(5) 0.4134(2) 0.0354(10) Uani 1 1 d . . . . .
H10 H 0.548583 0.563625 0.440020 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5015(3) 0.0634(4) 0.51984(19) 0.0254(9) Uani 1 1 d . . . . .
H26A H 0.503122 0.046314 0.568899 0.030 Uiso 1 1 calc R U . . .
H26B H 0.564340 0.110889 0.517710 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3329(4) 0.1585(4) 0.5198(2) 0.0262(9) Uani 1 1 d . . . . .
H25 H 0.340368 0.122814 0.564393 0.031 Uiso 1 1 calc R U . . .
C1 C 0.1017(4) 0.3298(5) 0.2007(3) 0.0301(11) Uani 1 1 d . . . . .
C9 C 0.3828(4) 0.6130(5) 0.3596(3) 0.0358(10) Uani 1 1 d . . . . .
H9A H 0.429187 0.683687 0.378713 0.043 Uiso 1 1 calc R U . . .
H9B H 0.327198 0.609323 0.384724 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1761(4) 0.5541(5) 0.2197(2) 0.0380(11) Uani 1 1 d . . . . .
H7 H 0.162081 0.640887 0.209890 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7046(4) 0.4139(6) 0.4699(3) 0.0428(12) Uani 1 1 d . . . . .
H12 H 0.716565 0.494937 0.490581 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1251(4) 0.3537(5) 0.4003(2) 0.0319(10) Uani 1 1 d . . . . .
H20 H 0.109357 0.391055 0.355782 0.038 Uiso 1 1 calc R U . . .
C22 C 0.0755(5) 0.3085(6) 0.5094(3) 0.0533(18) Uani 1 1 d . . . . .
H22 H 0.026802 0.316587 0.536898 0.064 Uiso 1 1 calc R U . . .
C13 C 0.7844(5) 0.3261(6) 0.4817(3) 0.0491(16) Uani 1 1 d . . . . .
H13 H 0.849381 0.346387 0.510584 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0567(4) 0.3650(6) 0.4421(3) 0.0453(13) Uani 1 1 d . . . . .
H21 H -0.004722 0.411625 0.425928 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0922(4) 0.4640(5) 0.1915(2) 0.0380(11) Uani 1 1 d . . . . .
C5 C -0.0058(5) 0.5164(7) 0.1554(4) 0.0650(19) Uani 1 1 d . . . . .
H5 H -0.011865 0.605057 0.148291 0.078 Uiso 1 1 calc R U . . .
C14 C 0.7665(4) 0.2053(6) 0.4498(3) 0.0430(13) Uani 1 1 d . . . . .
H14 H 0.820743 0.145421 0.456843 0.052 Uiso 1 1 calc R U . . .
C0AA C -0.0900(5) 0.4410(8) 0.1312(4) 0.074(2) Uani 1 1 d . . . . .
H0AA H -0.152483 0.476840 0.106004 0.089 Uiso 1 1 calc R U . . .
C3 C -0.0829(5) 0.3097(7) 0.1443(4) 0.0559(19) Uani 1 1 d . . . . .
H3 H -0.142328 0.258540 0.130205 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2030(8) -0.0415(11) 0.2269(6) 0.0400(6) Uani 0.461(7) 1 d D U P A 1
H18A H 0.143238 0.013858 0.212242 0.060 Uiso 0.461(7) 1 calc R U P A 1
H18B H 0.220554 -0.048285 0.277273 0.060 Uiso 0.461(7) 1 calc R U P A 1
H18C H 0.186829 -0.125509 0.206624 0.060 Uiso 0.461(7) 1 calc R U P A 1
C17A C 0.2962(8) 0.0151(10) 0.2021(5) 0.0398(6) Uani 0.461(7) 1 d D U P A 1
H17A H 0.338837 -0.053492 0.189743 0.048 Uiso 0.461(7) 1 calc R U P A 1
H17B H 0.271665 0.069252 0.161109 0.048 Uiso 0.461(7) 1 calc R U P A 1
C17B C 0.2632(7) 0.0049(9) 0.2670(5) 0.0398(6) Uani 0.539(7) 1 d D U P A 2
H17C H 0.287423 -0.068435 0.297184 0.048 Uiso 0.539(7) 1 calc R U P A 2
H17D H 0.214141 0.053936 0.286859 0.048 Uiso 0.539(7) 1 calc R U P A 2
C18A C 0.2112(8) -0.0400(9) 0.1924(5) 0.0398(6) Uani 0.539(7) 1 d D U P A 2
H18D H 0.212757 0.028732 0.159746 0.060 Uiso 0.539(7) 1 calc R U P A 2
H18E H 0.139842 -0.063752 0.190279 0.060 Uiso 0.539(7) 1 calc R U P A 2
H18F H 0.248447 -0.113086 0.180435 0.060 Uiso 0.539(7) 1 calc R U P A 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 O1 2.190(4) . ?
Dy1 O2 2.239(3) . ?
Dy1 O4 2.240(3) . ?
Dy1 O3 2.398(3) . ?
Dy1 N1 2.492(4) . ?
Dy1 N2 2.503(4) . ?
Dy1 Cl1 2.6809(11) . ?
O2 C16 1.309(5) . ?
O4 C19 1.284(5) . ?
O1 C1 1.310(7) . ?
N1 C7 1.269(7) . ?
N1 C8 1.469(7) . ?
N3 C25 1.296(6) . ?
N3 C26 1.465(5) . ?
N2 C10 1.285(6) . ?
N2 C9 1.470(6) . ?
C15 C14 1.374(8) . ?
C15 C16 1.404(7) . ?
O3 C17A 1.444(9) . ?
O3 C17B 1.546(10) . ?
C2 C3 1.373(8) . ?
C2 C1 1.419(8) . ?
C16 C11 1.419(7) . ?
C19 C20 1.408(6) . ?
C19 C24 1.430(6) . ?
C24 C23 1.410(6) . ?
C24 C25 1.416(6) . ?
C8 C9 1.498(7) . ?
C23 C22 1.358(8) . ?
C11 C12 1.420(6) . ?
C11 C10 1.433(7) . ?
C26 C26 1.523(8) 3_656 ?
C1 C6 1.406(7) . ?
C7 C6 1.451(8) . ?
C12 C13 1.366(8) . ?
C20 C21 1.353(7) . ?
C22 C21 1.406(8) . ?
C13 C14 1.395(8) . ?
C6 C5 1.422(7) . ?
C5 C0AA 1.346(10) . ?
C0AA C3 1.384(10) . ?
C18 C17A 1.533(13) . ?
C17B C18A 1.529(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 144.96(12) . . ?
O1 Dy1 O4 86.74(13) . . ?
O2 Dy1 O4 81.03(12) . . ?
O1 Dy1 O3 76.61(13) . . ?
O2 Dy1 O3 71.87(12) . . ?
O4 Dy1 O3 94.69(13) . . ?
O1 Dy1 N1 72.61(13) . . ?
O2 Dy1 N1 141.55(12) . . ?
O4 Dy1 N1 98.57(12) . . ?
O3 Dy1 N1 145.56(12) . . ?
O1 Dy1 N2 136.29(13) . . ?
O2 Dy1 N2 73.83(12) . . ?
O4 Dy1 N2 80.67(12) . . ?
O3 Dy1 N2 145.69(12) . . ?
N1 Dy1 N2 68.25(12) . . ?
O1 Dy1 Cl1 105.26(10) . . ?
O2 Dy1 Cl1 90.24(9) . . ?
O4 Dy1 Cl1 167.72(9) . . ?
O3 Dy1 Cl1 90.74(10) . . ?
N1 Dy1 Cl1 82.88(9) . . ?
N2 Dy1 Cl1 88.63(8) . . ?
C16 O2 Dy1 139.1(3) . . ?
C19 O4 Dy1 154.5(3) . . ?
C1 O1 Dy1 143.9(4) . . ?
C7 N1 C8 117.1(4) . . ?
C7 N1 Dy1 130.6(4) . . ?
C8 N1 Dy1 112.3(3) . . ?
C25 N3 C26 122.4(3) . . ?
C10 N2 C9 117.3(4) . . ?
C10 N2 Dy1 129.0(3) . . ?
C9 N2 Dy1 113.6(3) . . ?
C14 C15 C16 120.8(5) . . ?
C17A O3 Dy1 132.5(5) . . ?
C17B O3 Dy1 117.3(4) . . ?
C3 C2 C1 120.6(6) . . ?
O2 C16 C15 119.9(4) . . ?
O2 C16 C11 121.5(4) . . ?
C15 C16 C11 118.6(4) . . ?
O4 C19 C20 122.3(4) . . ?
O4 C19 C24 120.0(4) . . ?
C20 C19 C24 117.7(4) . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 C19 119.6(4) . . ?
C25 C24 C19 121.9(4) . . ?
N1 C8 C9 108.0(4) . . ?
C22 C23 C24 121.0(5) . . ?
C16 C11 C12 118.4(4) . . ?
C16 C11 C10 124.9(4) . . ?
C12 C11 C10 116.6(4) . . ?
N2 C10 C11 127.1(4) . . ?
N3 C26 C26 109.9(4) . 3_656 ?
N3 C25 C24 125.4(4) . . ?
O1 C1 C6 121.3(5) . . ?
O1 C1 C2 120.9(5) . . ?
C6 C1 C2 117.8(5) . . ?
N2 C9 C8 108.9(4) . . ?
N1 C7 C6 126.7(5) . . ?
C13 C12 C11 122.0(5) . . ?
C21 C20 C19 120.7(4) . . ?
C23 C22 C21 118.8(5) . . ?
C12 C13 C14 118.7(5) . . ?
C20 C21 C22 122.2(5) . . ?
C1 C6 C5 119.0(6) . . ?
C1 C6 C7 123.5(5) . . ?
C5 C6 C7 117.4(5) . . ?
C0AA C5 C6 121.6(7) . . ?
C15 C14 C13 121.4(5) . . ?
C5 C0AA C3 119.5(6) . . ?
C2 C3 C0AA 121.2(6) . . ?
O3 C17A C18 107.1(8) . . ?
C18A C17B O3 105.9(7) . . ?

_refine_diff_density_max         1.286
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.220



