# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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. 
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#######################################################################

data_Compound1L
_database_code_depnum_ccdc_archive 'CCDC 1403754'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H112 Cu8 Dy4 N16 O40'
_chemical_formula_weight         3288.33

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'
Cu Cu 0.3201 1.2651 '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      tetragonal
_space_group_IT_number           89
_space_group_name_H-M_alt        'P 4 2 2'
_space_group_name_Hall           'P 4 2'

_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'
'-y, x, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   16.9996(10)
_cell_length_b                   16.9996(10)
_cell_length_c                   13.1497(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3800.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.101
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7267
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'multi-scan absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14822
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.198
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             3375
_reflns_number_gt                3054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.971

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2000P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1157 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.128(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3375
_refine_ls_number_parameters     158
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.1045
_refine_ls_wR_factor_ref         0.3586
_refine_ls_wR_factor_gt          0.3538
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_restrained_S_all      1.622
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6496(13) 0.1906(12) 0.985(2) 0.042(5) Uiso 1 1 d . . . . .
H1A H 0.6871 0.2072 0.9335 0.051 Uiso 1 1 calc R U . . .
H1B H 0.6769 0.1841 1.0490 0.051 Uiso 1 1 calc R U . . .
C2 C 0.611(2) 0.119(2) 0.955(3) 0.078(10) Uani 1 1 d . U . . .
H2A H 0.6425 0.0757 0.9803 0.094 Uiso 1 1 calc R U . . .
H2B H 0.5611 0.1171 0.9910 0.094 Uiso 1 1 calc R U . . .
C3 C 0.596(2) 0.1048(17) 0.858(3) 0.061(8) Uani 1 1 d . . . . .
C4 C 0.627(2) 0.0419(19) 0.803(3) 0.063(7) Uani 1 1 d . U . . .
H4 H 0.6561 0.0026 0.8351 0.076 Uiso 1 1 calc R U . . .
C5 C 0.613(2) 0.040(2) 0.695(3) 0.083(11) Uiso 1 1 d . . . . .
H5 H 0.6431 0.0079 0.6528 0.100 Uiso 1 1 calc R U . . .
C6 C 0.559(2) 0.0810(19) 0.658(3) 0.062(8) Uani 1 1 d . U . . .
H6 H 0.5366 0.0693 0.5952 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5375(18) 0.1414(18) 0.711(2) 0.058(7) Uani 1 1 d . U . . .
H7 H 0.5129 0.1818 0.6760 0.070 Uiso 1 1 calc R U . . .
C8 C 0.703(2) 0.371(2) 0.764(3) 0.066(8) Uani 1 1 d . U . . .
C9 C 0.7025(13) 0.3037(18) 0.666(2) 0.118(13) Uani 1 1 d G U . . .
H9 H 0.6501 0.2922 0.6386 0.142 Uiso 1 1 calc R U . . .
C10 C 0.7437(18) 0.2368(16) 0.703(2) 0.103(14) Uiso 1 1 d G . . . .
H10A H 0.7484 0.2393 0.7761 0.124 Uiso 1 1 calc R U . . .
H10B H 0.7155 0.1891 0.6850 0.124 Uiso 1 1 calc R U . . .
C11 C 0.8195(15) 0.2364(15) 0.657(2) 0.079(10) Uani 1 1 d G U . . .
H11A H 0.8269 0.1886 0.6183 0.095 Uiso 1 1 calc R U . . .
H11B H 0.8598 0.2387 0.7095 0.095 Uiso 1 1 calc R U . . .
C12 C 0.8251(12) 0.3031(16) 0.593(2) 0.082(10) Uani 1 1 d G U . . .
N2 N 0.7528(13) 0.3447(12) 0.5980(17) 0.069(7) Uani 1 1 d G . . . .
H2 H 0.7415 0.3872 0.5658 0.083 Uiso 1 1 calc R U . . .
Cu1 Cu 0.5039(3) 0.25212(16) 0.8774(3) 0.0688(14) Uani 1 1 d . . . . .
Dy1 Dy 0.61386(5) 0.38614(5) 1.0000 0.0397(8) Uani 1 2 d S T P . .
N1 N 0.5462(17) 0.1525(15) 0.812(2) 0.066(7) Uani 1 1 d . . . . .
O1 O 0.5788(9) 0.2532(9) 0.995(2) 0.052(4) Uani 1 1 d . . . . .
O2 O 0.6620(14) 0.3350(14) 0.8449(13) 0.054(4) Uani 1 1 d . U . . .
O3 O 0.424(3) 0.2536(18) 0.775(2) 0.126(16) Uani 1 1 d . . . . .
O4 O 0.878(2) 0.322(2) 0.535(3) 0.111(10) Uani 1 1 d . U . . .
O5 O 0.4971(12) 0.3720(8) 0.8991(11) 0.035(3) Uiso 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
C1 C2 1.44(4) . ?
C1 O1 1.61(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.32(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.32(4) . ?
C3 C4 1.40(5) . ?
C4 C5 1.45(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.24(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.30(4) . ?
C6 H6 0.9300 . ?
C7 N1 1.34(4) . ?
C7 H7 0.9300 . ?
C8 O3 1.17(4) 2_655 ?
C8 O2 1.41(4) . ?
C8 C9 1.72(5) . ?
C9 N2 1.4200 . ?
C9 C10 1.4200 . ?
C9 H9 0.9800 . ?
C10 C11 1.4200 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.4200 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O4 1.22(4) . ?
C12 N2 1.4200 . ?
N2 H2 0.8600 . ?
Cu1 O3 1.92(3) . ?
Cu1 O1 2.01(2) . ?
Cu1 N1 2.03(3) . ?
Cu1 O5 2.061(14) . ?
Cu1 O1 2.19(3) 5_657 ?
Cu1 Dy1 3.434(5) 3_565 ?
Dy1 O5 2.319(19) 5_657 ?
Dy1 O5 2.319(18) 2_655 ?
Dy1 O1 2.338(15) . ?
Dy1 O1 2.338(15) 8_667 ?
Dy1 O2 2.363(17) . ?
Dy1 O2 2.363(17) 8_667 ?
Dy1 O5 2.399(18) 8_667 ?
Dy1 O5 2.399(18) . ?
Dy1 Cu1 3.359(3) 8_667 ?
Dy1 Cu1 3.434(5) 2_655 ?
Dy1 Cu1 3.434(5) 5_657 ?
Dy1 Dy1 3.8713(16) 3_565 ?
O1 Cu1 2.19(3) 5_657 ?
O3 C8 1.17(4) 3_565 ?
O5 Dy1 2.319(18) 3_565 ?

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
C2 C1 O1 104(2) . . ?
C2 C1 H1A 111.0 . . ?
O1 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
O1 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C3 C2 C1 120(4) . . ?
C3 C2 H2A 107.2 . . ?
C1 C2 H2A 107.2 . . ?
C3 C2 H2B 107.2 . . ?
C1 C2 H2B 107.2 . . ?
H2A C2 H2B 106.9 . . ?
C2 C3 N1 117(3) . . ?
C2 C3 C4 125(3) . . ?
N1 C3 C4 118(3) . . ?
C3 C4 C5 118(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 120(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 116(4) . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
C6 C7 N1 128(3) . . ?
C6 C7 H7 116.1 . . ?
N1 C7 H7 116.1 . . ?
O3 C8 O2 123(3) 2_655 . ?
O3 C8 C9 127(3) 2_655 . ?
O2 C8 C9 106(2) . . ?
N2 C9 C10 108.0 . . ?
N2 C9 C8 98(2) . . ?
C10 C9 C8 106(2) . . ?
N2 C9 H9 114.4 . . ?
C10 C9 H9 114.4 . . ?
C8 C9 H9 114.4 . . ?
C11 C10 C9 108.0 . . ?
C11 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C10 C11 C12 108.0 . . ?
C10 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O4 C12 N2 122(2) . . ?
O4 C12 C11 130(2) . . ?
N2 C12 C11 108.0 . . ?
C12 N2 C9 108.0 . . ?
C12 N2 H2 126.0 . . ?
C9 N2 H2 126.0 . . ?
O3 Cu1 O1 174.1(13) . . ?
O3 Cu1 N1 88.0(11) . . ?
O1 Cu1 N1 96.3(10) . . ?
O3 Cu1 O5 92.6(10) . . ?
O1 Cu1 O5 85.4(6) . . ?
N1 Cu1 O5 154.5(9) . . ?
O3 Cu1 O1 94.8(13) . 5_657 ?
O1 Cu1 O1 79.5(7) . 5_657 ?
N1 Cu1 O1 124.0(8) . 5_657 ?
O5 Cu1 O1 81.4(6) . 5_657 ?
O3 Cu1 Dy1 84.7(7) . 3_565 ?
O1 Cu1 Dy1 90.1(6) . 3_565 ?
N1 Cu1 Dy1 163.4(7) . 3_565 ?
O5 Cu1 Dy1 41.1(5) . 3_565 ?
O1 Cu1 Dy1 42.3(4) 5_657 3_565 ?
O5 Dy1 O5 119.7(7) 5_657 2_655 ?
O5 Dy1 O1 73.0(7) 5_657 . ?
O5 Dy1 O1 142.9(8) 2_655 . ?
O5 Dy1 O1 142.9(8) 5_657 8_667 ?
O5 Dy1 O1 73.0(7) 2_655 8_667 ?
O1 Dy1 O1 119.5(8) . 8_667 ?
O5 Dy1 O2 137.5(8) 5_657 . ?
O5 Dy1 O2 76.7(7) 2_655 . ?
O1 Dy1 O2 73.1(10) . . ?
O1 Dy1 O2 77.4(9) 8_667 . ?
O5 Dy1 O2 76.7(7) 5_657 8_667 ?
O5 Dy1 O2 137.5(8) 2_655 8_667 ?
O1 Dy1 O2 77.4(9) . 8_667 ?
O1 Dy1 O2 73.1(10) 8_667 8_667 ?
O2 Dy1 O2 119.3(8) . 8_667 ?
O5 Dy1 O5 81.4(7) 5_657 8_667 ?
O5 Dy1 O5 68.5(6) 2_655 8_667 ?
O1 Dy1 O5 147.1(8) . 8_667 ?
O1 Dy1 O5 71.2(6) 8_667 8_667 ?
O2 Dy1 O5 138.3(8) . 8_667 ?
O2 Dy1 O5 76.9(7) 8_667 8_667 ?
O5 Dy1 O5 68.5(6) 5_657 . ?
O5 Dy1 O5 81.4(7) 2_655 . ?
O1 Dy1 O5 71.2(6) . . ?
O1 Dy1 O5 147.1(8) 8_667 . ?
O2 Dy1 O5 76.9(7) . . ?
O2 Dy1 O5 138.3(8) 8_667 . ?
O5 Dy1 O5 118.1(7) 8_667 . ?
O5 Dy1 Cu1 109.6(4) 5_657 8_667 ?
O5 Dy1 Cu1 75.6(4) 2_655 8_667 ?
O1 Dy1 Cu1 136.4(5) . 8_667 ?
O1 Dy1 Cu1 35.9(6) 8_667 8_667 ?
O2 Dy1 Cu1 112.6(7) . 8_667 ?
O2 Dy1 Cu1 61.9(7) 8_667 8_667 ?
O5 Dy1 Cu1 37.5(3) 8_667 8_667 ?
O5 Dy1 Cu1 151.9(4) . 8_667 ?
O5 Dy1 Cu1 150.3(4) 5_657 2_655 ?
O5 Dy1 Cu1 35.8(4) 2_655 2_655 ?
O1 Dy1 Cu1 136.0(6) . 2_655 ?
O1 Dy1 Cu1 39.0(7) 8_667 2_655 ?
O2 Dy1 Cu1 65.1(7) . 2_655 ?
O2 Dy1 Cu1 111.3(7) 8_667 2_655 ?
O5 Dy1 Cu1 73.2(4) 8_667 2_655 ?
O5 Dy1 Cu1 110.3(4) . 2_655 ?
Cu1 Dy1 Cu1 56.70(13) 8_667 2_655 ?
O5 Dy1 Cu1 35.8(4) 5_657 5_657 ?
O5 Dy1 Cu1 150.3(4) 2_655 5_657 ?
O1 Dy1 Cu1 39.0(7) . 5_657 ?
O1 Dy1 Cu1 136.0(6) 8_667 5_657 ?
O2 Dy1 Cu1 111.3(7) . 5_657 ?
O2 Dy1 Cu1 65.1(7) 8_667 5_657 ?
O5 Dy1 Cu1 110.3(4) 8_667 5_657 ?
O5 Dy1 Cu1 73.2(4) . 5_657 ?
Cu1 Dy1 Cu1 122.63(12) 8_667 5_657 ?
Cu1 Dy1 Cu1 173.46(17) 2_655 5_657 ?
O5 Dy1 Dy1 35.5(4) 5_657 3_565 ?
O5 Dy1 Dy1 96.0(3) 2_655 3_565 ?
O1 Dy1 Dy1 75.2(4) . 3_565 ?
O1 Dy1 Dy1 165.2(4) 8_667 3_565 ?
O2 Dy1 Dy1 110.3(6) . 3_565 ?
O2 Dy1 Dy1 111.6(6) 8_667 3_565 ?
O5 Dy1 Dy1 95.8(3) 8_667 3_565 ?
O5 Dy1 Dy1 34.2(4) . 3_565 ?
Cu1 Dy1 Dy1 132.70(6) 8_667 3_565 ?
Cu1 Dy1 Dy1 131.56(8) 2_655 3_565 ?
Cu1 Dy1 Dy1 54.36(8) 5_657 3_565 ?
C3 N1 C7 116(3) . . ?
C3 N1 Cu1 123(2) . . ?
C7 N1 Cu1 120(2) . . ?
C1 O1 Cu1 113.7(17) . . ?
C1 O1 Cu1 122.7(15) . 5_657 ?
Cu1 O1 Cu1 100.5(7) . 5_657 ?
C1 O1 Dy1 116.7(12) . . ?
Cu1 O1 Dy1 101.0(8) . . ?
Cu1 O1 Dy1 98.7(9) 5_657 . ?
C8 O2 Dy1 132(2) . . ?
C8 O3 Cu1 130(3) 3_565 . ?
Cu1 O5 Dy1 103.1(7) . 3_565 ?
Cu1 O5 Dy1 97.5(7) . . ?
Dy1 O5 Dy1 110.3(6) 3_565 . ?

_refine_diff_density_max         2.938
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.476

_shelxl_version_number           2013-3



