# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_COMPOUND1
_database_code_depnum_ccdc_archive 'CCDC 2038607'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55.50 H88 Cu5 Dy4 N12 O33.50'
_chemical_formula_weight         2427.07

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.1964(4)
_cell_length_b                   18.9068(6)
_cell_length_c                   18.3821(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.374(2)
_cell_angle_gamma                90
_cell_volume                     4537.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    23048
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.51

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             2364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28462
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5094
_reflns_number_gt                4422
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0448P)²+28.4514P] 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         5094
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.008
_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 0.98590(2) 0.40111(2) 0.14310(2) 0.02633(9) Uani 1 1 d . . . . .
Cu1 Cu 1.11680(5) 0.33931(3) 0.01935(3) 0.02901(14) Uani 1 1 d . . . . .
Cu2 Cu 1.0000 0.5000 0.0000 0.0250(2) Uani 1 4 d S T P . .
O1 O 1.1215(3) 0.33519(18) 0.12586(17) 0.0328(8) Uani 1 1 d . . . . .
O2 O 1.1427(3) 0.33624(19) -0.08156(17) 0.0332(8) Uani 1 1 d . . . . .
N1 N 1.2338(3) 0.2817(2) 0.0374(2) 0.0323(9) Uani 1 1 d . . . . .
C1 C 1.1987(5) 0.2893(3) 0.1604(3) 0.0389(12) Uani 1 1 d . . . . .
C2 C 1.2625(4) 0.2588(3) 0.1060(3) 0.0369(12) Uani 1 1 d . . . . .
C3 C 1.3414(4) 0.2102(3) 0.1196(3) 0.0447(14) Uani 1 1 d . . . . .
C4 C 1.3871(5) 0.1865(4) 0.0610(3) 0.0532(16) Uani 1 1 d . . . . .
H4 H 1.4410 0.1529 0.0692 0.069 Uiso 1 1 calc R U . . .
C5 C 1.3548(5) 0.2115(4) -0.0101(3) 0.0508(15) Uani 1 1 d . . . . .
C6 C 1.2766(4) 0.2606(3) -0.0203(3) 0.0383(12) Uani 1 1 d . . . . .
C7 C 1.2281(4) 0.2950(3) -0.0917(3) 0.0416(13) Uani 1 1 d . . . . .
H7A H 1.2794 0.3253 -0.1108 0.050 Uiso 1 1 calc R U . . .
H7B H 1.2067 0.2578 -0.1286 0.050 Uiso 1 1 calc R U . . .
O3 O 1.0785(3) 0.4413(2) 0.25242(18) 0.0422(9) Uani 1 1 d . . . . .
C8 C 1.1043(6) 0.5000 0.2813(4) 0.0338(16) Uani 1 2 d S T P . .
C9 C 1.1711(7) 0.5000 0.3559(4) 0.0421(19) Uani 1 2 d S T P . .
H9A H 1.1536 0.4578 0.3834 0.055 Uiso 0.5 1 calc R U P . .
H9B H 1.1536 0.5422 0.3834 0.055 Uiso 0.5 1 calc R U P . .
C10 C 1.2865(7) 0.5000 0.3551(5) 0.052(2) Uani 1 2 d S T P . .
C11 C 1.3392(10) 0.5000 0.4333(7) 0.094(4) Uani 1 2 d S T P . .
H11A H 1.3301 0.4553 0.4547 0.104 Uiso 1 1 d . U . . .
H11B H 1.4162 0.5000 0.4298 0.104 Uiso 1 2 d S U P . .
C12 C 1.3186(6) 0.4346(4) 0.3165(5) 0.074(2) Uani 1 1 d . . . . .
H12A H 1.3930 0.4350 0.3173 0.082 Uiso 1 1 calc R U . . .
H12B H 1.2846 0.4343 0.2654 0.082 Uiso 1 1 calc R U . . .
H12C H 1.2990 0.3922 0.3418 0.082 Uiso 1 1 calc R U . . .
N2 N 0.9042(5) 0.3299(3) 0.2614(3) 0.0574(15) Uani 1 1 d . . . . .
O4 O 0.9742(3) 0.3020(2) 0.2308(2) 0.0478(10) Uani 1 1 d . . . . .
O5 O 0.8672(4) 0.3889(3) 0.2351(2) 0.0547(11) Uani 1 1 d . . . . .
O6 O 0.8720(5) 0.3023(4) 0.3137(3) 0.093(2) Uani 1 1 d . . . . .
O7 O 1.0773(3) 0.5000 0.1011(2) 0.0266(10) Uani 1 2 d S T P . .
C13 C 1.1864(5) 0.5000 0.1036(4) 0.0378(17) Uani 1 2 d S T P . .
H13A H 1.2040 0.4786 0.0584 0.045 Uiso 0.5 1 calc R U P A -1
H13B H 1.2180 0.4726 0.1462 0.045 Uiso 0.5 1 calc R U P A -1
H13C H 1.2119 0.5487 0.1077 0.045 Uiso 0.5 1 calc R U P A -1
O8 O 0.8889(4) 0.5000 0.1152(3) 0.0359(11) Uani 1 2 d S T P . .
C14 C 0.7803(6) 0.5000 0.1108(5) 0.046(2) Uani 1 2 d S T P . .
H14A H 0.7550 0.5488 0.1070 0.055 Uiso 0.5 1 calc R U P B -1
H14B H 0.7610 0.4779 0.1550 0.055 Uiso 0.5 1 calc R U P B -1
H14C H 0.7501 0.4733 0.0673 0.055 Uiso 0.5 1 calc R U P B -1
O9 O 1.0000 0.3983(2) 0.0000 0.0282(10) Uani 1 2 d S T P . .
O10 O 1.0000 0.2335(3) 0.0000 0.0503(14) Uani 1 2 d S T P . .
H10O H 1.0139 0.2140 -0.0310 0.050 Uiso 0.5 1 d . . P . .
C15 C 0.9900(14) 0.1840(7) 0.0507(8) 0.068(4) Uani 0.5 1 d . . P C -1
H15A H 0.9903 0.2066 0.0987 0.102 Uiso 0.5 1 calc . U P D -1
H15B H 1.0472 0.1505 0.0535 0.102 Uiso 0.5 1 calc . U P E -1
H15C H 0.9253 0.1586 0.0371 0.102 Uiso 0.5 1 calc . U P F -1
N3 N 1.0614(15) 0.1543(11) -0.1221(11) 0.114(6) Uiso 0.5 1 d . . P G -2
C16 C 1.094(2) 0.1353(17) -0.1791(17) 0.137(9) Uiso 0.5 1 d . . P G -2
C17 C 1.0974(16) 0.1292(12) -0.2530(11) 0.094(6) Uiso 0.5 1 d . . P G -2
H17A H 1.1571 0.1009 -0.2609 0.142 Uiso 0.5 1 calc R U P G -2
H17B H 1.0348 0.1060 -0.2767 0.142 Uiso 0.5 1 calc R U P G -2
H17C H 1.1027 0.1764 -0.2743 0.142 Uiso 0.5 1 calc R U P G -2
H1A H 1.170(4) 0.253(3) 0.180(3) 0.025(13) Uiso 1 1 d . . . . .
H1B H 1.238(4) 0.311(3) 0.198(3) 0.041(16) Uiso 1 1 d . . . . .
H3 H 1.370(4) 0.190(3) 0.167(3) 0.038(15) Uiso 1 1 d . . . . .
H5 H 1.383(5) 0.206(4) -0.057(4) 0.07(2) 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
Dy1 O1 2.241(3) . ?
Dy1 O2 2.259(3) 2_755 ?
Dy1 O8 2.282(3) . ?
Dy1 O3 2.322(3) . ?
Dy1 O7 2.412(3) . ?
Dy1 O5 2.478(4) . ?
Dy1 O4 2.492(4) . ?
Dy1 O9 2.6644(2) . ?
Cu1 N1 1.879(4) . ?
Cu1 O9 1.894(3) . ?
Cu1 O2 1.935(3) . ?
Cu1 O1 1.951(3) . ?
Cu1 Dy1 3.3076(6) 2_755 ?
Cu2 O9 1.922(4) 5_765 ?
Cu2 O9 1.922(4) . ?
Cu2 O7 1.985(4) 5_765 ?
Cu2 O7 1.985(4) . ?
Cu2 Dy1 3.2545(2) 6_565 ?
Cu2 Dy1 3.2545(2) 2_755 ?
O1 C1 1.416(6) . ?
O2 C7 1.405(6) . ?
O2 Dy1 2.259(3) 2_755 ?
N1 C6 1.333(7) . ?
N1 C2 1.336(6) . ?
C1 C2 1.512(7) . ?
C1 H1A 0.89(5) . ?
C1 H1B 0.90(6) . ?
C2 C3 1.383(8) . ?
C3 C4 1.383(9) . ?
C3 H3 0.97(6) . ?
C4 C5 1.396(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(8) . ?
C5 H5 0.99(7) . ?
C6 C7 1.520(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O3 C8 1.256(5) . ?
C8 O3 1.256(5) 6_565 ?
C8 C9 1.518(9) . ?
C9 C10 1.525(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.504(13) . ?
C10 C12 1.516(10) . ?
C10 C12 1.516(10) 6_565 ?
C11 H11A 0.9461 . ?
C11 H11B 1.0283 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N2 O6 1.223(7) . ?
N2 O4 1.263(7) . ?
N2 O5 1.284(7) . ?
O7 C13 1.435(8) . ?
O7 Dy1 2.412(3) 6_565 ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O8 C14 1.423(9) . ?
O8 Dy1 2.282(3) 6_565 ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O9 Cu1 1.894(3) 2_755 ?
O9 Dy1 2.6644(2) 2_755 ?
O10 C15 1.341(14) . ?
O10 H10O 0.7240 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N3 C16 1.25(3) . ?
C16 C17 1.37(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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 100.61(13) . 2_755 ?
O1 Dy1 O8 149.05(16) . . ?
O2 Dy1 O8 88.66(14) 2_755 . ?
O1 Dy1 O3 88.51(13) . . ?
O2 Dy1 O3 150.80(12) 2_755 . ?
O8 Dy1 O3 97.67(15) . . ?
O1 Dy1 O7 86.51(13) . . ?
O2 Dy1 O7 129.39(13) 2_755 . ?
O8 Dy1 O7 65.37(15) . . ?
O3 Dy1 O7 78.41(13) . . ?
O1 Dy1 O5 129.92(14) . . ?
O2 Dy1 O5 77.76(13) 2_755 . ?
O8 Dy1 O5 80.79(17) . . ?
O3 Dy1 O5 75.21(14) . . ?
O7 Dy1 O5 133.32(14) . . ?
O1 Dy1 O4 78.43(14) . . ?
O2 Dy1 O4 78.62(12) 2_755 . ?
O8 Dy1 O4 132.51(17) . . ?
O3 Dy1 O4 76.13(13) . . ?
O7 Dy1 O4 150.61(14) . . ?
O5 Dy1 O4 51.90(16) . . ?
O1 Dy1 O9 71.18(9) . . ?
O2 Dy1 O9 69.53(10) 2_755 . ?
O8 Dy1 O9 84.96(15) . . ?
O3 Dy1 O9 139.22(11) . . ?
O7 Dy1 O9 65.74(12) . . ?
O5 Dy1 O9 144.51(11) . . ?
O4 Dy1 O9 130.09(14) . . ?
N1 Cu1 O9 178.99(16) . . ?
N1 Cu1 O2 84.08(16) . . ?
O9 Cu1 O2 95.16(10) . . ?
N1 Cu1 O1 83.94(16) . . ?
O9 Cu1 O1 96.78(10) . . ?
O2 Cu1 O1 167.48(14) . . ?
N1 Cu1 Dy1 126.06(12) . . ?
O9 Cu1 Dy1 54.660(15) . . ?
O2 Cu1 Dy1 149.68(10) . . ?
O1 Cu1 Dy1 42.13(10) . . ?
N1 Cu1 Dy1 125.61(12) . 2_755 ?
O9 Cu1 Dy1 53.638(14) . 2_755 ?
O2 Cu1 Dy1 41.54(10) . 2_755 ?
O1 Cu1 Dy1 150.34(10) . 2_755 ?
Dy1 Cu1 Dy1 108.279(17) . 2_755 ?
O9 Cu2 O9 180.0 5_765 . ?
O9 Cu2 O7 90.0 5_765 5_765 ?
O9 Cu2 O7 90.0 . 5_765 ?
O9 Cu2 O7 90.0 5_765 . ?
O9 Cu2 O7 90.0 . . ?
O7 Cu2 O7 180.0 5_765 . ?
O9 Cu2 Dy1 54.938(4) 5_765 6_565 ?
O9 Cu2 Dy1 125.062(4) . 6_565 ?
O7 Cu2 Dy1 132.42(8) 5_765 6_565 ?
O7 Cu2 Dy1 47.58(8) . 6_565 ?
O9 Cu2 Dy1 125.062(4) 5_765 2_755 ?
O9 Cu2 Dy1 54.938(4) . 2_755 ?
O7 Cu2 Dy1 47.58(8) 5_765 2_755 ?
O7 Cu2 Dy1 132.42(8) . 2_755 ?
Dy1 Cu2 Dy1 180.0 6_565 2_755 ?
C1 O1 Cu1 113.0(3) . . ?
C1 O1 Dy1 144.5(3) . . ?
Cu1 O1 Dy1 102.13(13) . . ?
C7 O2 Cu1 113.6(3) . . ?
C7 O2 Dy1 142.5(3) . 2_755 ?
Cu1 O2 Dy1 103.85(14) . 2_755 ?
C6 N1 C2 124.1(5) . . ?
C6 N1 Cu1 117.7(3) . . ?
C2 N1 Cu1 117.9(4) . . ?
O1 C1 C2 111.8(4) . . ?
O1 C1 H1A 109(3) . . ?
C2 C1 H1A 107(3) . . ?
O1 C1 H1B 111(4) . . ?
C2 C1 H1B 112(4) . . ?
H1A C1 H1B 106(5) . . ?
N1 C2 C3 119.2(5) . . ?
N1 C2 C1 113.1(4) . . ?
C3 C2 C1 127.7(5) . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3 114(3) . . ?
C2 C3 H3 127(3) . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.4(6) . . ?
C6 C5 H5 109(4) . . ?
C4 C5 H5 132(4) . . ?
N1 C6 C5 119.2(5) . . ?
N1 C6 C7 112.7(4) . . ?
C5 C6 C7 128.2(5) . . ?
O2 C7 C6 111.6(4) . . ?
O2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
O2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 O3 Dy1 137.0(4) . . ?
O3 C8 O3 124.2(6) . 6_565 ?
O3 C8 C9 117.9(3) . . ?
O3 C8 C9 117.9(3) 6_565 . ?
C8 C9 C10 116.2(7) . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C12 109.0(6) . . ?
C11 C10 C12 109.0(6) . 6_565 ?
C12 C10 C12 109.3(9) . 6_565 ?
C11 C10 C9 108.3(9) . . ?
C12 C10 C9 110.6(5) . . ?
C12 C10 C9 110.6(5) 6_565 . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 105.2 . . ?
H11A C11 H11B 102.2 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 N2 O4 122.2(7) . . ?
O6 N2 O5 120.6(7) . . ?
O4 N2 O5 117.3(5) . . ?
O6 N2 Dy1 176.8(5) . . ?
O4 N2 Dy1 59.0(3) . . ?
O5 N2 Dy1 58.4(3) . . ?
N2 O4 Dy1 95.3(3) . . ?
N2 O5 Dy1 95.4(4) . . ?
C13 O7 Cu2 114.0(4) . . ?
C13 O7 Dy1 122.44(18) . . ?
Cu2 O7 Dy1 95.00(14) . . ?
C13 O7 Dy1 122.44(18) . 6_565 ?
Cu2 O7 Dy1 95.00(14) . 6_565 ?
Dy1 O7 Dy1 101.65(17) . 6_565 ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O8 Dy1 122.71(16) . 6_565 ?
C14 O8 Dy1 122.71(16) . . ?
Dy1 O8 Dy1 110.1(2) 6_565 . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cu1 O9 Cu1 107.8(2) 2_755 . ?
Cu1 O9 Cu2 126.10(11) 2_755 . ?
Cu1 O9 Cu2 126.10(11) . . ?
Cu1 O9 Dy1 91.43(6) 2_755 . ?
Cu1 O9 Dy1 89.89(6) . . ?
Cu2 O9 Dy1 88.87(9) . . ?
Cu1 O9 Dy1 89.89(6) 2_755 2_755 ?
Cu1 O9 Dy1 91.44(6) . 2_755 ?
Cu2 O9 Dy1 88.87(9) . 2_755 ?
Dy1 O9 Dy1 177.75(19) . 2_755 ?
C15 O10 H10O 104.7 . . ?
O10 C15 H15A 109.5 . . ?
O10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 158(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13C O1 0.98 2.54 3.273(4) 131.3 6_565
C14 H14A O2 0.98 2.64 3.327(5) 127.7 5_765
C14 H14B O5 0.98 2.52 3.193(8) 125.4 .
O10 H10O N3 0.72 2.19 2.91(2) 177.8 .
C17 H17C O6 0.98 2.53 3.50(2) 172.8 2_755
C3 H3 O4 0.97(6) 2.58(6) 3.404(7) 143(4) 7_755
C5 H5 O6 0.99(7) 2.36(7) 3.290(8) 155(6) 8_554

_refine_diff_density_max         1.284
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.141

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_COMPOUND2
_database_code_depnum_ccdc_archive 'CCDC 2038608'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H100 Cu5 N6 O32 Y4'
_chemical_formula_weight         2090.79

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.8882(16)
_cell_length_b                   13.9025(19)
_cell_length_c                   14.6268(19)
_cell_angle_alpha                109.848(4)
_cell_angle_beta                 103.739(4)
_cell_angle_gamma                102.604(4)
_cell_volume                     2087.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    23682
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.63

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             1059
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    4.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37354
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9087
_reflns_number_gt                7043
_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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0315P)²+1.2328P] 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         9087
_refine_ls_number_parameters     605
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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
Y1 Y 0.70397(3) 0.86842(2) 0.85206(2) 0.02730(8) Uani 1 1 d . . . . .
Y2 Y 0.88160(3) 0.81491(2) 1.06893(2) 0.02529(8) Uani 1 1 d . . . . .
Cu1 Cu 0.83135(3) 1.13405(3) 0.90877(3) 0.02707(10) Uani 1 1 d . . . . .
Cu2 Cu 0.90403(3) 0.96514(3) 0.75060(3) 0.02902(10) Uani 1 1 d . . . . .
Cu3 Cu 1.0000 1.0000 1.0000 0.02391(12) Uani 1 2 d S . P . .
O1 O 0.67824(18) 1.03234(16) 0.88865(18) 0.0313(5) Uani 1 1 d . . . . .
O2 O 1.02976(18) 0.74029(16) 1.05656(18) 0.0315(5) Uani 1 1 d . . . . .
N1 N 0.7525(2) 1.2378(2) 0.9452(2) 0.0302(6) Uani 1 1 d . . . . .
C1 C 0.5875(3) 1.0806(3) 0.9061(3) 0.0333(8) Uani 1 1 d . . . . .
C2 C 0.6370(3) 1.2030(3) 0.9436(3) 0.0306(7) Uani 1 1 d . . . . .
C3 C 0.5789(3) 1.2777(3) 0.9758(3) 0.0412(9) Uani 1 1 d . . . . .
C4 C 0.6434(4) 1.3859(3) 1.0095(4) 0.0495(10) Uani 1 1 d . . . . .
C5 C 0.7625(4) 1.4194(3) 1.0110(4) 0.0470(10) Uani 1 1 d . . . . .
C6 C 0.8170(3) 1.3429(2) 0.9781(3) 0.0330(8) Uani 1 1 d . . . . .
C7 C 1.0541(3) 0.6409(3) 1.0267(3) 0.0370(8) Uani 1 1 d . . . . .
O3 O 0.75502(19) 0.84536(17) 0.70963(17) 0.0345(5) Uani 1 1 d . . . . .
O4 O 1.05823(19) 1.06208(17) 0.76468(17) 0.0326(5) Uani 1 1 d . . . . .
N2 N 0.9082(3) 0.8849(2) 0.6188(2) 0.0349(6) Uani 1 1 d . . . . .
C8 C 0.7180(4) 0.7704(3) 0.6059(3) 0.0455(9) Uani 1 1 d . . . . .
C9 C 0.8156(3) 0.7919(3) 0.5575(3) 0.0372(8) Uani 1 1 d . . . . .
C10 C 0.8193(4) 0.7300(3) 0.4618(3) 0.0477(10) Uani 1 1 d . . . . .
C11 C 0.9197(4) 0.7653(4) 0.4354(3) 0.0531(11) Uani 1 1 d . . . . .
C12 C 1.0136(4) 0.8606(3) 0.5011(3) 0.0483(10) Uani 1 1 d . . . . .
C13 C 1.0055(3) 0.9211(3) 0.5949(3) 0.0363(8) Uani 1 1 d . . . . .
C14 C 1.0970(3) 1.0266(3) 0.6789(3) 0.0384(8) Uani 1 1 d . . . . .
O5 O 0.5079(2) 0.83160(19) 0.8762(2) 0.0407(6) Uani 1 1 d . . . . .
O6 O 0.5043(2) 0.81799(19) 0.72120(19) 0.0398(6) Uani 1 1 d . . . . .
C15 C 0.4484(3) 0.8111(3) 0.7844(3) 0.0390(8) Uani 1 1 d D . . . .
C16 C 0.3109(5) 0.7824(5) 0.7538(6) 0.0446(16) Uani 0.765(13) 1 d D . P A 1
H16A H 0.2880 0.8408 0.7381 0.053 Uiso 0.765(13) 1 calc R U P A 1
H16B H 0.2877 0.7815 0.8142 0.053 Uiso 0.765(13) 1 calc R U P A 1
C17 C 0.2347(5) 0.6747(5) 0.6616(5) 0.0515(18) Uani 0.765(13) 1 d D . P A 1
C18 C 0.2819(7) 0.5849(5) 0.6698(12) 0.129(6) Uani 0.765(13) 1 d D . P A 1
H18A H 0.3709 0.6082 0.6860 0.193 Uiso 0.765(13) 1 calc R U P A 1
H18B H 0.2432 0.5208 0.6039 0.193 Uiso 0.765(13) 1 calc R U P A 1
H18C H 0.2623 0.5671 0.7247 0.193 Uiso 0.765(13) 1 calc R U P A 1
C19 C 0.2404(7) 0.6872(9) 0.5608(5) 0.103(4) Uani 0.765(13) 1 d D . P A 1
H19A H 0.2000 0.7392 0.5514 0.155 Uiso 0.765(13) 1 calc R U P A 1
H19B H 0.1985 0.6169 0.5016 0.155 Uiso 0.765(13) 1 calc R U P A 1
H19C H 0.3261 0.7132 0.5660 0.155 Uiso 0.765(13) 1 calc R U P A 1
C20 C 0.0995(4) 0.6526(4) 0.6540(4) 0.0848(16) Uani 1 1 d D U . . .
H20D H 0.0884 0.6985 0.7167 0.127 Uiso 0.235(13) 1 calc R U P A 2
H20E H 0.0499 0.5772 0.6320 0.127 Uiso 0.235(13) 1 calc R U P A 2
H20F H 0.0735 0.6764 0.5990 0.127 Uiso 0.235(13) 1 calc R U P A 2
H20A H 0.0880 0.6354 0.7116 0.127 Uiso 0.765(13) 1 calc R U P A 1
H20B H 0.0477 0.5914 0.5884 0.127 Uiso 0.765(13) 1 calc R U P A 1
H20C H 0.0766 0.7170 0.6573 0.127 Uiso 0.765(13) 1 calc R U P A 1
O7 O 0.6441(2) 0.68496(17) 0.8059(2) 0.0424(6) Uani 1 1 d . . . . .
O8 O 0.7459(2) 0.65637(18) 0.93772(19) 0.0410(6) Uani 1 1 d . . . . .
C21 C 0.6644(3) 0.6250(3) 0.8514(3) 0.0342(8) Uani 1 1 d . . . . .
C22 C 0.5852(3) 0.5067(3) 0.8003(3) 0.0396(9) Uani 1 1 d . . . . .
C23 C 0.5664(5) 0.4629(3) 0.6141(3) 0.0670(13) Uani 1 1 d . . . . .
H23A H 0.4800 0.4575 0.6005 0.074 Uiso 1 1 calc R U . . .
H23B H 0.5754 0.4119 0.5531 0.074 Uiso 1 1 calc R U . . .
H23C H 0.6151 0.5367 0.6296 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5406(4) 0.3172(3) 0.6785(4) 0.0612(12) Uani 1 1 d . . . . .
H24A H 0.4533 0.3077 0.6655 0.067 Uiso 1 1 calc R U . . .
H24B H 0.5724 0.2983 0.7360 0.067 Uiso 1 1 calc R U . . .
H24C H 0.5514 0.2699 0.6163 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7474(4) 0.4506(3) 0.7345(4) 0.0616(12) Uani 1 1 d . . . . .
H25A H 0.7748 0.4381 0.7969 0.068 Uiso 1 1 calc R U . . .
H25B H 0.7931 0.5244 0.7475 0.068 Uiso 1 1 calc R U . . .
H25C H 0.7619 0.3988 0.6775 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6111(3) 0.4359(3) 0.7061(3) 0.0439(9) Uani 1 1 d . . . . .
N3 N 0.7496(3) 0.6998(2) 1.1642(2) 0.0418(7) Uani 1 1 d . . . . .
O9 O 0.8537(2) 0.69498(18) 1.15945(19) 0.0388(6) Uani 1 1 d . . . . .
O10 O 0.7103(2) 0.7634(2) 1.1307(2) 0.0439(6) Uani 1 1 d . . . . .
O11 O 0.6924(3) 0.6475(2) 1.2003(3) 0.0708(9) Uani 1 1 d . . . . .
O12 O 0.7765(3) 1.0770(2) 0.7134(2) 0.0513(7) Uani 1 1 d . . . . .
C27 C 0.8005(4) 1.1676(4) 0.6894(4) 0.0607(12) Uani 1 1 d . . . . .
H27A H 0.7556 1.2147 0.7179 0.067 Uiso 1 1 calc R U . . .
H27B H 0.7739 1.1435 0.6142 0.067 Uiso 1 1 calc R U . . .
H27C H 0.8885 1.2077 0.7194 0.067 Uiso 1 1 calc R U . . .
O13 O 0.89971(18) 0.84467(15) 0.91717(16) 0.0266(5) Uani 1 1 d . . . . .
C28 C 0.9512(3) 0.7815(3) 0.8492(3) 0.0355(8) Uani 1 1 d . . . . .
H28A H 0.8923 0.7084 0.8075 0.039 Uiso 1 1 calc R U . . .
H28B H 1.0267 0.7772 0.8902 0.039 Uiso 1 1 calc R U . . .
H28C H 0.9697 0.8157 0.8036 0.039 Uiso 1 1 calc R U . . .
O14 O 0.7787(2) 0.92072(17) 1.02558(17) 0.0329(5) Uani 1 1 d . . . . .
C29 C 0.7353(3) 0.9891(3) 1.0955(3) 0.0407(9) Uani 1 1 d . . . . .
H29A H 0.6740 1.0113 1.0572 0.045 Uiso 1 1 calc R U . . .
H29B H 0.8039 1.0533 1.1465 0.045 Uiso 1 1 calc R U . . .
H29C H 0.6979 0.9498 1.1309 0.045 Uiso 1 1 calc R U . . .
O15 O 0.92371(18) 1.03779(16) 0.89205(16) 0.0277(5) Uani 1 1 d . . . . .
C1M C 0.4364(5) 0.9979(5) 0.6104(5) 0.0896(17) Uani 1 1 d . . . . .
H1MA H 0.4502 1.0552 0.6775 0.099 Uiso 1 1 calc R U . . .
H1MB H 0.3575 0.9418 0.5887 0.099 Uiso 1 1 calc R U . . .
H1MC H 0.4358 1.0285 0.5591 0.099 Uiso 1 1 calc R U . . .
O1M O 0.5326(3) 0.9514(3) 0.6193(3) 0.0686(9) Uani 1 1 d . . . . .
H12A H 0.708(4) 1.045(3) 0.685(3) 0.056(14) Uiso 1 1 d . . . . .
H1A H 0.559(3) 1.067(3) 0.956(3) 0.030(9) Uiso 1 1 d . . . . .
H1B H 0.523(3) 1.054(3) 0.845(3) 0.037(10) Uiso 1 1 d . . . . .
H3 H 0.498(3) 1.254(3) 0.977(3) 0.031(9) Uiso 1 1 d . . . . .
H4 H 0.603(3) 1.437(3) 1.028(3) 0.037(9) Uiso 1 1 d . . . . .
H5 H 0.804(3) 1.486(3) 1.033(3) 0.048(11) Uiso 1 1 d . . . . .
H7A H 1.003(3) 0.594(3) 0.965(3) 0.035(10) Uiso 1 1 d . . . . .
H7B H 1.044(3) 0.612(3) 1.085(3) 0.041(10) Uiso 1 1 d . . . . .
H8A H 0.641(4) 0.775(3) 0.565(3) 0.049(11) Uiso 1 1 d . . . . .
H8B H 0.706(3) 0.703(3) 0.605(3) 0.047(11) Uiso 1 1 d . . . . .
H10 H 0.761(4) 0.666(3) 0.423(3) 0.055(12) Uiso 1 1 d . . . . .
H11 H 0.930(4) 0.724(3) 0.379(3) 0.058(13) Uiso 1 1 d . . . . .
H12 H 1.079(3) 0.886(3) 0.485(3) 0.042(10) Uiso 1 1 d . . . . .
H14A H 1.179(3) 1.015(3) 0.702(3) 0.043(10) Uiso 1 1 d . . . . .
H14B H 1.105(3) 1.084(3) 0.652(3) 0.046(10) Uiso 1 1 d . . . . .
H22A H 0.505(3) 0.503(2) 0.778(2) 0.023(8) Uiso 1 1 d . . . . .
H22B H 0.596(3) 0.477(3) 0.852(3) 0.037(10) Uiso 1 1 d . . . . .
H1M H 0.526(5) 0.908(4) 0.649(4) 0.088(18) Uiso 1 1 d . . . . .
C16A C 0.3111(14) 0.7809(19) 0.740(3) 0.080(4) Uani 0.235(13) 1 d D U P A 2
H16C H 0.2936 0.8196 0.6950 0.096 Uiso 0.235(13) 1 calc R U P A 2
H16D H 0.2808 0.8091 0.7974 0.096 Uiso 0.235(13) 1 calc R U P A 2
C17A C 0.2358(14) 0.6617(19) 0.6768(18) 0.081(3) Uani 0.235(13) 1 d D U P A 2
C18A C 0.263(2) 0.598(2) 0.741(2) 0.083(4) Uani 0.235(13) 1 d D U P A 2
H18D H 0.2364 0.6225 0.8010 0.125 Uiso 0.235(13) 1 calc R U P A 2
H18E H 0.3516 0.6107 0.7650 0.125 Uiso 0.235(13) 1 calc R U P A 2
H18F H 0.2195 0.5210 0.6990 0.125 Uiso 0.235(13) 1 calc R U P A 2
C19A C 0.267(2) 0.616(2) 0.5773(19) 0.083(4) Uani 0.235(13) 1 d D U P A 2
H19D H 0.2179 0.5395 0.5379 0.125 Uiso 0.235(13) 1 calc R U P A 2
H19E H 0.3541 0.6239 0.5957 0.125 Uiso 0.235(13) 1 calc R U P A 2
H19F H 0.2481 0.6563 0.5353 0.125 Uiso 0.235(13) 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
Y1 O3 2.246(2) . ?
Y1 O1 2.264(2) . ?
Y1 O14 2.270(2) . ?
Y1 O7 2.297(2) . ?
Y1 O5 2.411(2) . ?
Y1 O13 2.435(2) . ?
Y1 O6 2.448(2) . ?
Y1 C15 2.797(3) . ?
Y2 O2 2.243(2) . ?
Y2 O14 2.261(2) . ?
Y2 O4 2.274(2) 2_777 ?
Y2 O8 2.291(2) . ?
Y2 O13 2.441(2) . ?
Y2 O9 2.472(2) . ?
Y2 O10 2.481(2) . ?
Y2 O15 2.527(2) 2_777 ?
Cu1 N1 1.884(2) . ?
Cu1 O15 1.8981(19) . ?
Cu1 O1 1.934(2) . ?
Cu1 O2 1.944(2) 2_777 ?
Cu1 Y2 3.2423(6) 2_777 ?
Cu2 N2 1.890(3) . ?
Cu2 O15 1.898(2) . ?
Cu2 O4 1.942(2) . ?
Cu2 O3 1.950(2) . ?
Cu2 Y2 3.2765(6) 2_777 ?
Cu3 O15 1.919(2) . ?
Cu3 O15 1.919(2) 2_777 ?
Cu3 O13 1.992(2) . ?
Cu3 O13 1.992(2) 2_777 ?
Cu3 Y2 3.2363(4) 2_777 ?
O1 C1 1.417(4) . ?
O2 C7 1.417(4) . ?
O2 Cu1 1.944(2) 2_777 ?
N1 C2 1.344(4) . ?
N1 C6 1.346(4) . ?
C1 C2 1.523(5) . ?
C1 H1A 0.93(3) . ?
C1 H1B 0.92(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.382(5) . ?
C3 H3 0.96(3) . ?
C4 C5 1.383(5) . ?
C4 H4 0.95(3) . ?
C5 C6 1.372(5) . ?
C5 H5 0.86(4) . ?
C6 C7 1.521(5) 2_777 ?
C7 C6 1.521(5) 2_777 ?
C7 H7A 0.88(4) . ?
C7 H7B 1.08(4) . ?
O3 C8 1.411(4) . ?
O4 C14 1.409(4) . ?
O4 Y2 2.274(2) 2_777 ?
N2 C13 1.332(4) . ?
N2 C9 1.345(4) . ?
C8 C9 1.522(5) . ?
C8 H8A 1.00(4) . ?
C8 H8B 0.91(4) . ?
C9 C10 1.389(5) . ?
C10 C11 1.380(6) . ?
C10 H10 0.89(4) . ?
C11 C12 1.381(6) . ?
C11 H11 0.88(4) . ?
C12 C13 1.382(5) . ?
C12 H12 0.90(4) . ?
C13 C14 1.513(5) . ?
C14 H14A 1.03(4) . ?
C14 H14B 1.00(4) . ?
O5 C15 1.258(4) . ?
O6 C15 1.277(4) . ?
C15 C16A 1.509(16) . ?
C15 C16 1.509(6) . ?
C16 C17 1.529(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.504(9) . ?
C17 C20 1.539(6) . ?
C17 C19 1.556(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C17A 1.543(16) . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O7 C21 1.259(4) . ?
O8 C21 1.258(4) . ?
C21 C22 1.518(4) . ?
C22 C26 1.540(5) . ?
C22 H22A 0.92(3) . ?
C22 H22B 0.98(3) . ?
C23 C26 1.525(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.540(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O11 1.218(4) . ?
N3 O10 1.267(4) . ?
N3 O9 1.272(4) . ?
O12 C27 1.408(5) . ?
O12 H12A 0.77(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O13 C28 1.437(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O14 C29 1.421(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O15 Y2 2.527(2) 2_777 ?
C1M O1M 1.432(6) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O1M H1M 0.85(5) . ?
C16A C17A 1.524(17) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.520(18) . ?
C17A C19A 1.543(18) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

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
O3 Y1 O1 100.34(8) . . ?
O3 Y1 O14 144.52(8) . . ?
O1 Y1 O14 86.37(8) . . ?
O3 Y1 O7 90.59(9) . . ?
O1 Y1 O7 155.80(8) . . ?
O14 Y1 O7 97.23(9) . . ?
O3 Y1 O5 131.79(8) . . ?
O1 Y1 O5 79.42(8) . . ?
O14 Y1 O5 83.65(8) . . ?
O7 Y1 O5 77.23(8) . . ?
O3 Y1 O13 83.44(8) . . ?
O1 Y1 O13 123.43(7) . . ?
O14 Y1 O13 64.44(7) . . ?
O7 Y1 O13 78.97(7) . . ?
O5 Y1 O13 136.97(8) . . ?
O3 Y1 O6 78.50(8) . . ?
O1 Y1 O6 79.52(8) . . ?
O14 Y1 O6 136.82(8) . . ?
O7 Y1 O6 81.65(8) . . ?
O5 Y1 O6 53.81(8) . . ?
O13 Y1 O6 153.26(8) . . ?
O3 Y1 C15 105.38(10) . . ?
O1 Y1 C15 78.46(8) . . ?
O14 Y1 C15 110.10(10) . . ?
O7 Y1 C15 77.84(9) . . ?
O5 Y1 C15 26.66(10) . . ?
O13 Y1 C15 155.22(9) . . ?
O6 Y1 C15 27.15(10) . . ?
O2 Y2 O14 148.58(8) . . ?
O2 Y2 O4 106.80(8) . 2_777 ?
O14 Y2 O4 86.75(8) . 2_777 ?
O2 Y2 O8 87.81(8) . . ?
O14 Y2 O8 94.86(9) . . ?
O4 Y2 O8 148.74(8) 2_777 . ?
O2 Y2 O13 85.57(7) . . ?
O14 Y2 O13 64.46(7) . . ?
O4 Y2 O13 128.91(7) 2_777 . ?
O8 Y2 O13 78.59(8) . . ?
O2 Y2 O9 76.77(8) . . ?
O14 Y2 O9 134.41(8) . . ?
O4 Y2 O9 78.78(8) 2_777 . ?
O8 Y2 O9 77.95(8) . . ?
O13 Y2 O9 151.01(7) . . ?
O2 Y2 O10 127.47(8) . . ?
O14 Y2 O10 83.05(8) . . ?
O4 Y2 O10 74.79(8) 2_777 . ?
O8 Y2 O10 74.43(9) . . ?
O13 Y2 O10 135.38(8) . . ?
O9 Y2 O10 51.51(8) . . ?
O2 Y2 O15 71.77(7) . 2_777 ?
O14 Y2 O15 87.06(7) . 2_777 ?
O4 Y2 O15 70.64(7) 2_777 2_777 ?
O8 Y2 O15 140.59(8) . 2_777 ?
O13 Y2 O15 66.82(7) . 2_777 ?
O9 Y2 O15 126.50(7) . 2_777 ?
O10 Y2 O15 144.48(8) . 2_777 ?
N1 Cu1 O15 171.99(11) . . ?
N1 Cu1 O1 84.35(10) . . ?
O15 Cu1 O1 97.94(9) . . ?
N1 Cu1 O2 83.42(10) . 2_777 ?
O15 Cu1 O2 93.83(9) . 2_777 ?
O1 Cu1 O2 167.50(9) . 2_777 ?
N1 Cu1 Y2 125.86(8) . 2_777 ?
O15 Cu1 Y2 51.11(6) . 2_777 ?
O1 Cu1 Y2 148.91(6) . 2_777 ?
O2 Cu1 Y2 42.74(6) 2_777 2_777 ?
N1 Cu1 Y1 123.72(8) . . ?
O15 Cu1 Y1 58.43(6) . . ?
O1 Cu1 Y1 39.55(6) . . ?
O2 Cu1 Y1 152.18(6) 2_777 . ?
Y2 Cu1 Y1 109.528(13) 2_777 . ?
N2 Cu2 O15 169.71(10) . . ?
N2 Cu2 O4 83.46(11) . . ?
O15 Cu2 O4 92.90(9) . . ?
N2 Cu2 O3 83.90(11) . . ?
O15 Cu2 O3 99.04(9) . . ?
O4 Cu2 O3 166.98(9) . . ?
N2 Cu2 Y2 126.12(9) . 2_777 ?
O15 Cu2 Y2 50.26(6) . 2_777 ?
O4 Cu2 Y2 42.83(7) . 2_777 ?
O3 Cu2 Y2 149.30(7) . 2_777 ?
N2 Cu2 Y1 123.06(9) . . ?
O15 Cu2 Y1 59.17(6) . . ?
O4 Cu2 Y1 151.59(7) . . ?
O3 Cu2 Y1 39.87(7) . . ?
Y2 Cu2 Y1 109.424(16) 2_777 . ?
O15 Cu3 O15 180.00(8) . 2_777 ?
O15 Cu3 O13 91.21(9) . . ?
O15 Cu3 O13 88.79(9) 2_777 . ?
O15 Cu3 O13 88.79(9) . 2_777 ?
O15 Cu3 O13 91.21(9) 2_777 2_777 ?
O13 Cu3 O13 180.0 . 2_777 ?
O15 Cu3 Y2 128.72(6) . . ?
O15 Cu3 Y2 51.28(6) 2_777 . ?
O13 Cu3 Y2 48.84(6) . . ?
O13 Cu3 Y2 131.16(6) 2_777 . ?
O15 Cu3 Y2 51.28(6) . 2_777 ?
O15 Cu3 Y2 128.72(6) 2_777 2_777 ?
O13 Cu3 Y2 131.16(6) . 2_777 ?
O13 Cu3 Y2 48.84(6) 2_777 2_777 ?
Y2 Cu3 Y2 180.0 . 2_777 ?
C1 O1 Cu1 113.61(18) . . ?
C1 O1 Y1 138.75(19) . . ?
Cu1 O1 Y1 107.52(9) . . ?
C7 O2 Cu1 114.36(19) . 2_777 ?
C7 O2 Y2 144.11(19) . . ?
Cu1 O2 Y2 101.26(9) 2_777 . ?
C2 N1 C6 123.6(3) . . ?
C2 N1 Cu1 117.7(2) . . ?
C6 N1 Cu1 118.5(2) . . ?
O1 C1 C2 111.6(3) . . ?
O1 C1 H1A 111.7(19) . . ?
C2 C1 H1A 107(2) . . ?
O1 C1 H1B 109(2) . . ?
C2 C1 H1B 107(2) . . ?
H1A C1 H1B 110(3) . . ?
N1 C2 C3 119.2(3) . . ?
N1 C2 C1 112.6(3) . . ?
C3 C2 C1 128.2(3) . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 H3 122.0(19) . . ?
C2 C3 H3 120(2) . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 118(2) . . ?
C5 C4 H4 120(2) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 119(3) . . ?
C4 C5 H5 122(3) . . ?
N1 C6 C5 118.8(3) . . ?
N1 C6 C7 112.4(3) . 2_777 ?
C5 C6 C7 128.8(3) . 2_777 ?
O2 C7 C6 111.1(3) . 2_777 ?
O2 C7 H7A 112(2) . . ?
C6 C7 H7A 107(2) 2_777 . ?
O2 C7 H7B 105.3(19) . . ?
C6 C7 H7B 111.0(18) 2_777 . ?
H7A C7 H7B 111(3) . . ?
C8 O3 Cu2 113.3(2) . . ?
C8 O3 Y1 140.2(2) . . ?
Cu2 O3 Y1 106.31(10) . . ?
C14 O4 Cu2 114.1(2) . . ?
C14 O4 Y2 143.6(2) . 2_777 ?
Cu2 O4 Y2 101.69(9) . 2_777 ?
C13 N2 C9 124.3(3) . . ?
C13 N2 Cu2 117.9(2) . . ?
C9 N2 Cu2 117.7(2) . . ?
O3 C8 C9 111.6(3) . . ?
O3 C8 H8A 109(2) . . ?
C9 C8 H8A 109(2) . . ?
O3 C8 H8B 108(2) . . ?
C9 C8 H8B 108(2) . . ?
H8A C8 H8B 111(3) . . ?
N2 C9 C10 118.5(3) . . ?
N2 C9 C8 112.6(3) . . ?
C10 C9 C8 128.8(3) . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 H10 123(3) . . ?
C9 C10 H10 119(3) . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 121(3) . . ?
C12 C11 H11 118(3) . . ?
C11 C12 C13 118.6(4) . . ?
C11 C12 H12 123(2) . . ?
C13 C12 H12 118(2) . . ?
N2 C13 C12 118.9(3) . . ?
N2 C13 C14 113.2(3) . . ?
C12 C13 C14 127.9(3) . . ?
O4 C14 C13 111.3(3) . . ?
O4 C14 H14A 109(2) . . ?
C13 C14 H14A 108(2) . . ?
O4 C14 H14B 107(2) . . ?
C13 C14 H14B 110(2) . . ?
H14A C14 H14B 111(3) . . ?
C15 O5 Y1 94.0(2) . . ?
C15 O6 Y1 91.8(2) . . ?
O5 C15 O6 120.3(3) . . ?
O5 C15 C16A 125.5(17) . . ?
O6 C15 C16A 114.2(17) . . ?
O5 C15 C16 117.8(5) . . ?
O6 C15 C16 121.9(5) . . ?
O5 C15 Y1 59.29(17) . . ?
O6 C15 Y1 61.02(17) . . ?
C16A C15 Y1 175.2(17) . . ?
C16 C15 Y1 177.0(4) . . ?
C15 C16 C17 116.8(4) . . ?
C15 C16 H16A 108.1 . . ?
C17 C16 H16A 108.1 . . ?
C15 C16 H16B 108.1 . . ?
C17 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 C16 111.2(6) . . ?
C18 C17 C20 113.0(6) . . ?
C16 C17 C20 108.4(4) . . ?
C18 C17 C19 109.9(7) . . ?
C16 C17 C19 108.6(6) . . ?
C20 C17 C19 105.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17A C20 H20D 109.5 . . ?
C17A C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C17A C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O7 Y1 135.1(2) . . ?
C21 O8 Y2 138.9(2) . . ?
O8 C21 O7 124.5(3) . . ?
O8 C21 C22 117.0(3) . . ?
O7 C21 C22 118.5(3) . . ?
C21 C22 C26 115.2(3) . . ?
C21 C22 H22A 108.2(19) . . ?
C26 C22 H22A 108(2) . . ?
C21 C22 H22B 108(2) . . ?
C26 C22 H22B 109(2) . . ?
H22A C22 H22B 108(3) . . ?
C26 C23 H23A 109.5 . . ?
C26 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C26 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 H24A 109.5 . . ?
C26 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C26 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C26 C23 111.3(4) . . ?
C25 C26 C22 109.8(3) . . ?
C23 C26 C22 110.7(3) . . ?
C25 C26 C24 108.5(3) . . ?
C23 C26 C24 109.2(3) . . ?
C22 C26 C24 107.3(3) . . ?
O11 N3 O10 122.4(3) . . ?
O11 N3 O9 121.7(3) . . ?
O10 N3 O9 115.9(3) . . ?
O11 N3 Y2 177.2(3) . . ?
O10 N3 Y2 58.23(16) . . ?
O9 N3 Y2 57.83(16) . . ?
N3 O9 Y2 96.35(19) . . ?
N3 O10 Y2 96.04(18) . . ?
C27 O12 H12A 107(3) . . ?
O12 C27 H27A 109.5 . . ?
O12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O13 Cu3 115.58(18) . . ?
C28 O13 Y1 121.76(19) . . ?
Cu3 O13 Y1 98.33(8) . . ?
C28 O13 Y2 121.11(18) . . ?
Cu3 O13 Y2 93.25(8) . . ?
Y1 O13 Y2 101.15(7) . . ?
O13 C28 H28A 109.5 . . ?
O13 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O13 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O14 Y2 122.2(2) . . ?
C29 O14 Y1 122.82(19) . . ?
Y2 O14 Y1 112.41(9) . . ?
O14 C29 H29A 109.5 . . ?
O14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cu1 O15 Cu2 110.75(10) . . ?
Cu1 O15 Cu3 123.65(11) . . ?
Cu2 O15 Cu3 124.62(10) . . ?
Cu1 O15 Y2 93.12(8) . 2_777 ?
Cu2 O15 Y2 94.45(8) . 2_777 ?
Cu3 O15 Y2 92.39(8) . 2_777 ?
Cu1 O15 Y1 87.57(7) . . ?
Cu2 O15 Y1 86.53(7) . . ?
Cu3 O15 Y1 86.13(7) . . ?
Y2 O15 Y1 178.51(9) 2_777 . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1M O1M H1M 114(4) . . ?
C15 C16A C17A 118.3(16) . . ?
C15 C16A H16C 107.7 . . ?
C17A C16A H16C 107.7 . . ?
C15 C16A H16D 107.7 . . ?
C17A C16A H16D 107.7 . . ?
H16C C16A H16D 107.1 . . ?
C18A C17A C16A 109.6(19) . . ?
C18A C17A C20 107.5(15) . . ?
C16A C17A C20 107.4(13) . . ?
C18A C17A C19A 109.4(18) . . ?
C16A C17A C19A 110.4(19) . . ?
C20 C17A C19A 112.5(15) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12A O1M 0.77(4) 1.99(4) 2.759(4) 174(4) .
O1M H1M O6 0.85(5) 1.91(5) 2.760(4) 175(5) .

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.086

_shelxl_version_number           2014/6



# start Validation Reply Form



_vrf_PLAT232_COMPOUND2           
;
PROBLEM: Hirshfeld Test Diff (M-X) Y2  --O15_A . 10.7 s.u.
         Hirshfeld Test Diff (M-X) Cu1 --O12 .   15.3 s.u.      
  
RESPONSE:  The data and model do not suffer from unresolved effects such as
twinning, absorption correction errors or disorder and wrong atom assignment.
The charge deformation is brobably due to the chemical bonding which gives
this difference in the values of anisotropic displacement parameters along 
this chemical bond. This case is often met in structure analysis studies. 
;


_vrf_PLAT910_COMPOUND2           
;
PROBLEM: Missing # of FCF Reflections(s) Below Theta(Min). 13 Note    
  
RESPONSE:  This is probably caused by instrument geometrical limitations
;
