# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Comp1_Cu3Gd-L1
_database_code_depnum_ccdc_archive 'CCDC 2223281'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Cu3 Gd N2 O21, N O3, 2(C H4 O)'
_chemical_formula_sum            'C29 H44 Cu3 Gd N3 O26'
_chemical_formula_weight         1198.54

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'
Gd Gd -0.1653 3.9035 '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                   8.9376(8)
_cell_length_b                   27.147(2)
_cell_length_c                   17.9174(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.2910(10)
_cell_angle_gamma                90
_cell_volume                     4230.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plates
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.130
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4449
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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 8.366
_diffrn_reflns_number            24193
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.388
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9682
_reflns_number_gt                9322
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0001P)²+47.4304P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9682
_refine_ls_number_parameters     600
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_restrained_S_all      1.277
_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
Cu1 Cu 0.05396(8) 0.33106(3) 0.17499(4) 0.01604(16) Uani 1 1 d . . . . .
Cu2 Cu 0.09492(8) 0.56183(3) 0.21677(4) 0.01590(15) Uani 1 1 d . . . . .
Cu3 Cu 0.68356(8) 0.43061(3) 0.33450(4) 0.01449(15) Uani 1 1 d . . . . .
Gd1 Gd 0.27601(3) 0.44107(2) 0.24472(2) 0.01132(8) Uani 1 1 d . . . . .
O1 O -0.1623(5) 0.31583(16) 0.1475(3) 0.0219(9) Uani 1 1 d . . . . .
O2 O 0.0214(4) 0.39997(15) 0.1941(2) 0.0146(8) Uani 1 1 d . . . . .
O3 O 0.0409(5) 0.49295(15) 0.2032(3) 0.0192(9) Uani 1 1 d . . . . .
O4 O -0.1133(5) 0.58503(16) 0.1834(3) 0.0224(10) Uani 1 1 d . . . . .
O5 O 0.1504(5) 0.62700(15) 0.2568(3) 0.0219(9) Uani 1 1 d . . . . .
O6 O 0.2928(4) 0.53327(15) 0.2603(2) 0.0147(8) Uani 1 1 d . . . . .
O7 O 0.5258(5) 0.48041(14) 0.3147(2) 0.0155(8) Uani 1 1 d . . . . .
O8 O 0.8487(5) 0.47607(16) 0.3702(3) 0.0236(10) Uani 1 1 d . . . . .
O9 O 0.8373(5) 0.37995(16) 0.3385(3) 0.0201(9) Uani 1 1 d . . . . .
O10 O 0.5141(4) 0.39029(14) 0.2804(3) 0.0157(8) Uani 1 1 d . . . . .
O11 O 0.2669(4) 0.34932(14) 0.2119(2) 0.0141(8) Uani 1 1 d . . . . .
O12 O 0.0897(5) 0.26152(16) 0.1903(3) 0.0247(10) Uani 1 1 d . . . . .
O13 O 0.2404(5) 0.38858(17) 0.3533(3) 0.0228(9) Uani 1 1 d . . . . .
O14 O 0.2204(6) 0.46713(18) 0.3658(3) 0.0301(11) Uani 1 1 d . . . . .
O15 O 0.1938(7) 0.4185(2) 0.4592(3) 0.0360(13) Uani 1 1 d D . . . .
O16 O 0.2110(6) 0.4381(3) 0.1036(3) 0.0413(15) Uani 1 1 d . . . . .
O17 O 0.4352(5) 0.4643(2) 0.1562(3) 0.0292(11) Uani 1 1 d . . . . .
O18 O 0.3716(8) 0.4572(3) 0.0328(3) 0.0542(18) Uani 1 1 d . . . . .
O19 O 0.0402(6) 0.3293(2) 0.0488(3) 0.0362(13) Uani 1 1 d . . . . .
H19 H -0.061879 0.324336 0.019756 0.043 Uiso 1 1 calc R U . . .
O20 O 0.1669(7) 0.5783(3) 0.1095(3) 0.0459(15) Uani 1 1 d . . . . .
H20 H 0.240777 0.603718 0.112046 0.055 Uiso 1 1 calc R U . . .
O21 O 0.6464(9) 0.4083(2) 0.4471(3) 0.0484(17) Uani 1 1 d . . . . .
H21 H 0.666218 0.374767 0.461031 0.058 Uiso 1 1 calc R U . . .
O22 O 0.6142(13) 0.1848(4) 0.3443(7) 0.050(2) Uani 0.574(10) 1 d . U P A 1
O23 O 0.6364(16) 0.2350(5) 0.4348(9) 0.068(3) Uani 0.574(10) 1 d . U P A 1
O24 O 0.7648(14) 0.1632(5) 0.4486(7) 0.065(3) Uani 0.574(10) 1 d . U P A 1
O25 O 0.2965(11) 0.3366(3) 0.5530(6) 0.088(3) Uani 1 1 d D . . . .
H25 H 0.245861 0.357098 0.522190 0.132 Uiso 1 1 calc DR U . . .
O26 O 0.2537(11) 0.6812(3) 0.4974(5) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.286167 0.708954 0.514379 0.109 Uiso 1 1 calc R U . . .
N1 N 0.2160(6) 0.4244(2) 0.3945(3) 0.0188(10) Uani 1 1 d . . . . .
N2 N 0.3388(6) 0.4536(2) 0.0946(3) 0.0244(12) Uani 1 1 d . . . . .
N3 N 0.6737(7) 0.1969(3) 0.4145(4) 0.0522(15) Uani 1 1 d . U . . .
C1 C -0.4267(7) 0.3286(2) 0.0953(4) 0.0256(14) Uani 1 1 d . . . . .
H1 H -0.445374 0.328712 0.039190 0.038 Uiso 1 1 calc R U . . .
H1A H -0.502450 0.349697 0.111378 0.038 Uiso 1 1 calc R U . . .
H1B H -0.435821 0.294878 0.113281 0.038 Uiso 1 1 calc R U . . .
C2 C -0.2677(6) 0.3477(2) 0.1290(3) 0.0172(12) Uani 1 1 d . . . . .
C3 C -0.2464(7) 0.3991(2) 0.1366(4) 0.0176(12) Uani 1 1 d . . . . .
H3 H -0.333314 0.419611 0.118302 0.021 Uiso 1 1 calc R U . . .
C4 C -0.1080(7) 0.4219(2) 0.1688(3) 0.0152(11) Uani 1 1 d . . . . .
C5 C -0.0988(6) 0.4776(2) 0.1752(3) 0.0156(11) Uani 1 1 d . . . . .
C6 C -0.2261(7) 0.5063(2) 0.1536(3) 0.0165(11) Uani 1 1 d . . . . .
H6 H -0.321056 0.489979 0.133810 0.020 Uiso 1 1 calc R U . . .
C7 C -0.2293(7) 0.5586(2) 0.1581(4) 0.0181(12) Uani 1 1 d . . . . .
C8 C -0.3815(7) 0.5842(2) 0.1327(4) 0.0218(13) Uani 1 1 d . . . . .
H8 H -0.418616 0.594286 0.177754 0.033 Uiso 1 1 calc R U . . .
H8A H -0.455928 0.561719 0.101261 0.033 Uiso 1 1 calc R U . . .
H8B H -0.369249 0.613392 0.102389 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3059(8) 0.6932(2) 0.3150(5) 0.0306(16) Uani 1 1 d . . . . .
H9 H 0.208169 0.710943 0.299383 0.046 Uiso 1 1 calc R U . . .
H9A H 0.382424 0.708541 0.290938 0.046 Uiso 1 1 calc R U . . .
H9B H 0.341982 0.694705 0.370874 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2833(7) 0.6403(2) 0.2899(4) 0.0194(12) Uani 1 1 d . . . . .
C11 C 0.4129(7) 0.6083(2) 0.3091(4) 0.0168(12) Uani 1 1 d . . . . .
H11 H 0.508490 0.622776 0.333468 0.020 Uiso 1 1 calc R U . . .
C12 C 0.4124(6) 0.5584(2) 0.2957(3) 0.0137(11) Uani 1 1 d . . . . .
C13 C 0.5529(7) 0.5275(2) 0.3220(3) 0.0151(11) Uani 1 1 d . . . . .
C14 C 0.6955(7) 0.5482(2) 0.3491(3) 0.0165(12) Uani 1 1 d . . . . .
H14 H 0.700356 0.583171 0.351994 0.020 Uiso 1 1 calc R U . . .
C15 C 0.8358(7) 0.5222(2) 0.3730(4) 0.0195(12) Uani 1 1 d . . . . .
C16 C 0.9806(7) 0.5506(3) 0.4040(5) 0.0280(15) Uani 1 1 d . . . . .
H16 H 0.993017 0.555572 0.459250 0.042 Uiso 1 1 calc R U . . .
H16A H 0.974819 0.582581 0.378265 0.042 Uiso 1 1 calc R U . . .
H16B H 1.068686 0.532020 0.394751 0.042 Uiso 1 1 calc R U . . .
C17 C 0.9380(7) 0.2999(2) 0.3434(4) 0.0236(14) Uani 1 1 d . . . . .
H17 H 1.034812 0.318074 0.349804 0.035 Uiso 1 1 calc R U . . .
H17A H 0.927794 0.276909 0.300267 0.035 Uiso 1 1 calc R U . . .
H17B H 0.937795 0.281383 0.390341 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8067(7) 0.3351(2) 0.3277(3) 0.0159(11) Uani 1 1 d . . . . .
C19 C 0.6553(7) 0.3153(2) 0.3011(4) 0.0177(12) Uani 1 1 d . . . . .
H19A H 0.645589 0.280513 0.297951 0.021 Uiso 1 1 calc R U . . .
C20 C 0.5238(7) 0.3425(2) 0.2798(3) 0.0141(11) Uani 1 1 d . . . . .
C21 C 0.3707(6) 0.3185(2) 0.2466(3) 0.0138(11) Uani 1 1 d . . . . .
C22 C 0.3515(7) 0.2687(2) 0.2545(4) 0.0205(13) Uani 1 1 d . . . . .
H22 H 0.437619 0.250443 0.281584 0.025 Uiso 1 1 calc R U . . .
C23 C 0.2129(7) 0.2424(2) 0.2253(4) 0.0249(14) Uani 1 1 d . . . . .
C24 C 0.2143(9) 0.1875(3) 0.2340(6) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.123441 0.177102 0.251852 0.072 Uiso 1 1 calc R U . . .
H24A H 0.307398 0.177489 0.271536 0.072 Uiso 1 1 calc R U . . .
H24B H 0.213023 0.172026 0.184490 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1475(11) 0.3337(5) 0.0015(6) 0.067(3) Uani 1 1 d . . . . .
H25A H 0.205113 0.364534 0.013487 0.100 Uiso 1 1 calc R U . . .
H25B H 0.092359 0.333844 -0.052540 0.100 Uiso 1 1 calc R U . . .
H25C H 0.219007 0.305815 0.010913 0.100 Uiso 1 1 calc R U . . .
C26 C 0.116(2) 0.5556(4) 0.0392(6) 0.088(5) Uani 1 1 d . . . . .
H26A H 0.067521 0.524191 0.046063 0.132 Uiso 1 1 calc R U . . .
H26B H 0.204144 0.549708 0.016082 0.132 Uiso 1 1 calc R U . . .
H26C H 0.041873 0.576993 0.005408 0.132 Uiso 1 1 calc R U . . .
C27 C 0.5972(10) 0.4378(4) 0.4999(5) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.588245 0.471960 0.481645 0.066 Uiso 1 1 calc R U . . .
H27A H 0.671838 0.436112 0.549375 0.066 Uiso 1 1 calc R U . . .
H27B H 0.496882 0.426264 0.506050 0.066 Uiso 1 1 calc R U . . .
C28 C 0.345(2) 0.2959(5) 0.5101(11) 0.191(14) Uani 1 1 d D . . . .
H28 H 0.289879 0.297949 0.456153 0.287 Uiso 1 1 calc R U . . .
H28A H 0.321661 0.264461 0.531667 0.287 Uiso 1 1 calc R U . . .
H28B H 0.455858 0.298258 0.513720 0.287 Uiso 1 1 calc R U . . .
C29 C 0.0961(16) 0.6849(5) 0.4585(7) 0.078(4) Uani 1 1 d . . . . .
H29 H 0.032048 0.668874 0.488997 0.117 Uiso 1 1 calc R U . . .
H29A H 0.080429 0.668702 0.408372 0.117 Uiso 1 1 calc R U . . .
H29B H 0.067341 0.719711 0.451194 0.117 Uiso 1 1 calc R U . . .
O27 O 0.800(2) 0.2172(6) 0.4500(10) 0.061(3) Uani 0.426(10) 1 d . U P A 2
O28 O 0.646(2) 0.1634(7) 0.3902(13) 0.074(4) Uani 0.426(10) 1 d . U P A 2
O29 O 0.562(2) 0.2278(8) 0.4203(12) 0.063(3) Uani 0.426(10) 1 d . 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
Cu1 O12 1.924(4) . ?
Cu1 O1 1.927(4) . ?
Cu1 O11 1.931(4) . ?
Cu1 O2 1.936(4) . ?
Cu1 O19 2.237(5) . ?
Cu2 O6 1.924(4) . ?
Cu2 O4 1.925(4) . ?
Cu2 O5 1.931(4) . ?
Cu2 O3 1.932(4) . ?
Cu2 O20 2.207(5) . ?
Cu3 O8 1.918(4) . ?
Cu3 O7 1.927(4) . ?
Cu3 O9 1.933(4) . ?
Cu3 O10 1.938(4) . ?
Cu3 O21 2.204(6) . ?
Gd1 O14 2.439(5) . ?
Gd1 O17 2.444(5) . ?
Gd1 O16 2.461(5) . ?
Gd1 O13 2.490(5) . ?
Gd1 O10 2.493(4) . ?
Gd1 O3 2.497(4) . ?
Gd1 O2 2.509(4) . ?
Gd1 O6 2.519(4) . ?
Gd1 O7 2.532(4) . ?
Gd1 O11 2.556(4) . ?
Gd1 N1 2.891(5) . ?
Gd1 N2 2.891(5) . ?
O1 C2 1.266(7) . ?
O2 C4 1.287(7) . ?
O3 C5 1.302(7) . ?
O4 C7 1.257(8) . ?
O5 C10 1.252(8) . ?
O6 C12 1.303(7) . ?
O7 C13 1.303(7) . ?
O8 C15 1.261(8) . ?
O9 C18 1.252(8) . ?
O10 C20 1.301(7) . ?
O11 C21 1.298(7) . ?
O12 C23 1.249(8) . ?
O13 N1 1.270(7) . ?
O14 N1 1.273(7) . ?
O15 N1 1.230(7) . ?
O16 N2 1.262(7) . ?
O17 N2 1.268(7) . ?
O18 N2 1.213(8) . ?
O19 C25 1.424(11) . ?
O19 H19 0.9500 . ?
O20 C26 1.381(12) . ?
O20 H20 0.9500 . ?
O21 C27 1.385(10) . ?
O21 H21 0.9500 . ?
O22 N3 1.290(13) . ?
O23 N3 1.172(16) . ?
O24 N3 1.283(13) . ?
O25 C28 1.466(14) . ?
O25 H25 0.8400 . ?
O26 C29 1.425(15) . ?
O26 H26 0.8400 . ?
N3 O28 1.014(19) . ?
N3 O27 1.285(18) . ?
N3 O29 1.33(2) . ?
C1 C2 1.503(8) . ?
C1 H1 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.411(9) . ?
C3 C4 1.384(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.519(8) . ?
C5 C6 1.359(8) . ?
C6 C7 1.424(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.502(8) . ?
C8 H8 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.506(8) . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.425(8) . ?
C11 C12 1.376(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.493(8) . ?
C13 C14 1.375(8) . ?
C14 C15 1.417(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.498(8) . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.491(8) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.432(8) . ?
C19 C20 1.365(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.509(8) . ?
C21 C22 1.373(8) . ?
C22 C23 1.422(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.497(9) . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 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
O12 Cu1 O1 87.12(18) . . ?
O12 Cu1 O11 94.88(18) . . ?
O1 Cu1 O11 174.2(2) . . ?
O12 Cu1 O2 161.8(2) . . ?
O1 Cu1 O2 94.01(17) . . ?
O11 Cu1 O2 82.40(16) . . ?
O12 Cu1 O19 95.2(2) . . ?
O1 Cu1 O19 85.3(2) . . ?
O11 Cu1 O19 99.93(19) . . ?
O2 Cu1 O19 102.9(2) . . ?
O6 Cu2 O4 172.1(2) . . ?
O6 Cu2 O5 94.88(18) . . ?
O4 Cu2 O5 87.88(19) . . ?
O6 Cu2 O3 80.84(17) . . ?
O4 Cu2 O3 94.69(18) . . ?
O5 Cu2 O3 165.6(2) . . ?
O6 Cu2 O20 90.5(2) . . ?
O4 Cu2 O20 96.8(2) . . ?
O5 Cu2 O20 92.1(2) . . ?
O3 Cu2 O20 101.6(2) . . ?
O8 Cu3 O7 94.84(18) . . ?
O8 Cu3 O9 87.68(19) . . ?
O7 Cu3 O9 171.76(19) . . ?
O8 Cu3 O10 169.6(2) . . ?
O7 Cu3 O10 81.35(17) . . ?
O9 Cu3 O10 94.81(18) . . ?
O8 Cu3 O21 97.9(2) . . ?
O7 Cu3 O21 95.9(2) . . ?
O9 Cu3 O21 91.5(2) . . ?
O10 Cu3 O21 92.1(2) . . ?
O14 Gd1 O17 140.37(17) . . ?
O14 Gd1 O16 151.0(2) . . ?
O17 Gd1 O16 51.47(16) . . ?
O14 Gd1 O13 51.86(15) . . ?
O17 Gd1 O13 148.49(16) . . ?
O16 Gd1 O13 137.85(18) . . ?
O14 Gd1 O10 105.58(17) . . ?
O17 Gd1 O10 73.70(16) . . ?
O16 Gd1 O10 103.39(18) . . ?
O13 Gd1 O10 74.80(14) . . ?
O14 Gd1 O3 76.79(17) . . ?
O17 Gd1 O3 103.69(16) . . ?
O16 Gd1 O3 74.26(19) . . ?
O13 Gd1 O3 107.79(15) . . ?
O10 Gd1 O3 177.32(15) . . ?
O14 Gd1 O2 95.59(16) . . ?
O17 Gd1 O2 119.65(15) . . ?
O16 Gd1 O2 68.52(15) . . ?
O13 Gd1 O2 76.12(15) . . ?
O10 Gd1 O2 119.78(13) . . ?
O3 Gd1 O2 60.79(13) . . ?
O14 Gd1 O6 68.44(15) . . ?
O17 Gd1 O6 77.67(16) . . ?
O16 Gd1 O6 98.04(18) . . ?
O13 Gd1 O6 119.82(14) . . ?
O10 Gd1 O6 119.69(13) . . ?
O3 Gd1 O6 59.81(13) . . ?
O2 Gd1 O6 120.52(13) . . ?
O14 Gd1 O7 76.93(16) . . ?
O17 Gd1 O7 68.54(15) . . ?
O16 Gd1 O7 119.70(15) . . ?
O13 Gd1 O7 96.37(15) . . ?
O10 Gd1 O7 60.16(13) . . ?
O3 Gd1 O7 119.70(13) . . ?
O2 Gd1 O7 171.79(14) . . ?
O6 Gd1 O7 60.18(12) . . ?
O14 Gd1 O11 119.03(15) . . ?
O17 Gd1 O11 95.42(16) . . ?
O16 Gd1 O11 75.19(18) . . ?
O13 Gd1 O11 67.63(14) . . ?
O10 Gd1 O11 60.02(12) . . ?
O3 Gd1 O11 120.08(13) . . ?
O2 Gd1 O11 60.35(13) . . ?
O6 Gd1 O11 172.52(14) . . ?
O7 Gd1 O11 120.18(13) . . ?
O14 Gd1 N1 25.90(16) . . ?
O17 Gd1 N1 154.50(15) . . ?
O16 Gd1 N1 153.91(15) . . ?
O13 Gd1 N1 25.96(15) . . ?
O10 Gd1 N1 90.27(15) . . ?
O3 Gd1 N1 92.39(15) . . ?
O2 Gd1 N1 85.42(14) . . ?
O6 Gd1 N1 94.11(15) . . ?
O7 Gd1 N1 86.37(14) . . ?
O11 Gd1 N1 93.36(14) . . ?
O14 Gd1 N2 156.37(17) . . ?
O17 Gd1 N2 25.79(16) . . ?
O16 Gd1 N2 25.69(16) . . ?
O13 Gd1 N2 151.76(16) . . ?
O10 Gd1 N2 88.10(15) . . ?
O3 Gd1 N2 89.25(16) . . ?
O2 Gd1 N2 93.99(15) . . ?
O6 Gd1 N2 88.10(15) . . ?
O7 Gd1 N2 94.22(15) . . ?
O11 Gd1 N2 84.42(15) . . ?
N1 Gd1 N2 177.70(16) . . ?
C2 O1 Cu1 124.2(4) . . ?
C4 O2 Cu1 122.9(4) . . ?
C4 O2 Gd1 126.1(4) . . ?
Cu1 O2 Gd1 109.46(17) . . ?
C5 O3 Cu2 123.2(4) . . ?
C5 O3 Gd1 127.0(4) . . ?
Cu2 O3 Gd1 109.86(17) . . ?
C7 O4 Cu2 125.7(4) . . ?
C10 O5 Cu2 125.0(4) . . ?
C12 O6 Cu2 124.1(4) . . ?
C12 O6 Gd1 126.5(4) . . ?
Cu2 O6 Gd1 109.25(17) . . ?
C13 O7 Cu3 124.0(4) . . ?
C13 O7 Gd1 125.9(4) . . ?
Cu3 O7 Gd1 108.65(17) . . ?
C15 O8 Cu3 125.6(4) . . ?
C18 O9 Cu3 123.9(4) . . ?
C20 O10 Cu3 121.5(4) . . ?
C20 O10 Gd1 127.1(3) . . ?
Cu3 O10 Gd1 109.81(17) . . ?
C21 O11 Cu1 122.6(4) . . ?
C21 O11 Gd1 122.5(3) . . ?
Cu1 O11 Gd1 107.79(16) . . ?
C23 O12 Cu1 125.3(4) . . ?
N1 O13 Gd1 94.9(3) . . ?
N1 O14 Gd1 97.3(3) . . ?
N2 O16 Gd1 96.5(4) . . ?
N2 O17 Gd1 97.2(3) . . ?
C25 O19 Cu1 135.4(5) . . ?
C25 O19 H19 112.3 . . ?
Cu1 O19 H19 112.3 . . ?
C26 O20 Cu2 127.3(7) . . ?
C26 O20 H20 116.4 . . ?
Cu2 O20 H20 116.4 . . ?
C27 O21 Cu3 127.2(5) . . ?
C27 O21 H21 116.4 . . ?
Cu3 O21 H21 116.4 . . ?
C28 O25 H25 109.5 . . ?
C29 O26 H26 109.5 . . ?
O15 N1 O13 122.2(6) . . ?
O15 N1 O14 121.8(6) . . ?
O13 N1 O14 115.9(5) . . ?
O15 N1 Gd1 178.0(5) . . ?
O13 N1 Gd1 59.1(3) . . ?
O14 N1 Gd1 56.8(3) . . ?
O18 N2 O16 124.0(6) . . ?
O18 N2 O17 121.2(6) . . ?
O16 N2 O17 114.8(5) . . ?
O18 N2 Gd1 176.6(5) . . ?
O16 N2 Gd1 57.8(3) . . ?
O17 N2 Gd1 57.0(3) . . ?
O23 N3 O24 132.6(12) . . ?
O28 N3 O27 134.3(17) . . ?
O23 N3 O22 116.4(11) . . ?
O24 N3 O22 111.0(10) . . ?
O28 N3 O29 119.0(17) . . ?
O27 N3 O29 106.3(14) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C2 C3 125.1(5) . . ?
O1 C2 C1 116.5(6) . . ?
C3 C2 C1 118.3(5) . . ?
C4 C3 C2 124.7(5) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
O2 C4 C3 125.9(5) . . ?
O2 C4 C5 113.9(5) . . ?
C3 C4 C5 120.2(5) . . ?
O3 C5 C6 126.4(5) . . ?
O3 C5 C4 112.2(5) . . ?
C6 C5 C4 121.4(5) . . ?
C5 C6 C7 125.5(6) . . ?
C5 C6 H6 117.2 . . ?
C7 C6 H6 117.2 . . ?
O4 C7 C6 124.4(5) . . ?
O4 C7 C8 117.4(5) . . ?
C6 C7 C8 118.3(5) . . ?
C7 C8 H8 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C10 C9 H9 109.5 . . ?
C10 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C10 C11 124.7(5) . . ?
O5 C10 C9 117.6(5) . . ?
C11 C10 C9 117.6(6) . . ?
C12 C11 C10 126.0(5) . . ?
C12 C11 H11 117.0 . . ?
C10 C11 H11 117.0 . . ?
O6 C12 C11 124.7(5) . . ?
O6 C12 C13 113.3(5) . . ?
C11 C12 C13 121.9(5) . . ?
O7 C13 C14 124.9(6) . . ?
O7 C13 C12 113.3(5) . . ?
C14 C13 C12 121.7(5) . . ?
C13 C14 C15 125.9(6) . . ?
C13 C14 H14 117.0 . . ?
C15 C14 H14 117.0 . . ?
O8 C15 C14 124.5(6) . . ?
O8 C15 C16 116.5(6) . . ?
C14 C15 C16 119.1(6) . . ?
C15 C16 H16 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C18 C17 H17 109.5 . . ?
C18 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O9 C18 C19 124.9(5) . . ?
O9 C18 C17 117.4(5) . . ?
C19 C18 C17 117.7(5) . . ?
C20 C19 C18 125.3(6) . . ?
C20 C19 H19A 117.4 . . ?
C18 C19 H19A 117.4 . . ?
O10 C20 C19 126.2(6) . . ?
O10 C20 C21 112.3(5) . . ?
C19 C20 C21 121.4(5) . . ?
O11 C21 C22 126.3(5) . . ?
O11 C21 C20 113.2(5) . . ?
C22 C21 C20 120.6(5) . . ?
C21 C22 C23 125.2(6) . . ?
C21 C22 H22 117.4 . . ?
C23 C22 H22 117.4 . . ?
O12 C23 C22 124.7(6) . . ?
O12 C23 C24 116.9(6) . . ?
C22 C23 C24 118.4(6) . . ?
C23 C24 H24 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O19 C25 H25A 109.5 . . ?
O19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O20 C26 H26A 109.5 . . ?
O20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O21 C27 H27 109.5 . . ?
O21 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
O21 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O25 C28 H28 109.5 . . ?
O25 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
O25 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O26 C29 H29 109.5 . . ?
O26 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
O26 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O13 N1 O15 -178.3(5) . . . . ?
Gd1 O13 N1 O14 -0.2(5) . . . . ?
Gd1 O14 N1 O15 178.3(5) . . . . ?
Gd1 O14 N1 O13 0.2(6) . . . . ?
Gd1 O16 N2 O18 176.5(7) . . . . ?
Gd1 O16 N2 O17 -1.8(6) . . . . ?
Gd1 O17 N2 O18 -176.6(6) . . . . ?
Gd1 O17 N2 O16 1.8(6) . . . . ?
Cu1 O1 C2 C3 -10.2(9) . . . . ?
Cu1 O1 C2 C1 168.9(4) . . . . ?
O1 C2 C3 C4 -3.2(11) . . . . ?
C1 C2 C3 C4 177.8(6) . . . . ?
Cu1 O2 C4 C3 11.3(8) . . . . ?
Gd1 O2 C4 C3 175.8(5) . . . . ?
Cu1 O2 C4 C5 -167.3(4) . . . . ?
Gd1 O2 C4 C5 -2.8(7) . . . . ?
C2 C3 C4 O2 2.4(10) . . . . ?
C2 C3 C4 C5 -179.1(6) . . . . ?
Cu2 O3 C5 C6 -2.0(9) . . . . ?
Gd1 O3 C5 C6 179.2(5) . . . . ?
Cu2 O3 C5 C4 178.5(4) . . . . ?
Gd1 O3 C5 C4 -0.4(7) . . . . ?
O2 C4 C5 O3 1.9(8) . . . . ?
C3 C4 C5 O3 -176.7(6) . . . . ?
O2 C4 C5 C6 -177.7(6) . . . . ?
C3 C4 C5 C6 3.6(9) . . . . ?
O3 C5 C6 C7 -0.2(11) . . . . ?
C4 C5 C6 C7 179.3(6) . . . . ?
Cu2 O4 C7 C6 3.4(9) . . . . ?
Cu2 O4 C7 C8 -178.1(4) . . . . ?
C5 C6 C7 O4 -0.5(11) . . . . ?
C5 C6 C7 C8 -179.1(6) . . . . ?
Cu2 O5 C10 C11 -5.6(10) . . . . ?
Cu2 O5 C10 C9 177.9(5) . . . . ?
O5 C10 C11 C12 -1.0(11) . . . . ?
C9 C10 C11 C12 175.5(6) . . . . ?
Cu2 O6 C12 C11 2.2(8) . . . . ?
Gd1 O6 C12 C11 -173.6(4) . . . . ?
Cu2 O6 C12 C13 -178.3(3) . . . . ?
Gd1 O6 C12 C13 5.8(6) . . . . ?
C10 C11 C12 O6 2.9(10) . . . . ?
C10 C11 C12 C13 -176.5(6) . . . . ?
Cu3 O7 C13 C14 -4.2(8) . . . . ?
Gd1 O7 C13 C14 -168.8(4) . . . . ?
Cu3 O7 C13 C12 174.2(3) . . . . ?
Gd1 O7 C13 C12 9.6(7) . . . . ?
O6 C12 C13 O7 -9.3(7) . . . . ?
C11 C12 C13 O7 170.2(5) . . . . ?
O6 C12 C13 C14 169.2(5) . . . . ?
C11 C12 C13 C14 -11.3(9) . . . . ?
O7 C13 C14 C15 0.4(10) . . . . ?
C12 C13 C14 C15 -177.9(6) . . . . ?
Cu3 O8 C15 C14 -0.7(10) . . . . ?
Cu3 O8 C15 C16 179.3(5) . . . . ?
C13 C14 C15 O8 2.4(11) . . . . ?
C13 C14 C15 C16 -177.6(6) . . . . ?
Cu3 O9 C18 C19 8.7(9) . . . . ?
Cu3 O9 C18 C17 -171.7(4) . . . . ?
O9 C18 C19 C20 3.7(10) . . . . ?
C17 C18 C19 C20 -176.0(6) . . . . ?
Cu3 O10 C20 C19 -14.4(8) . . . . ?
Gd1 O10 C20 C19 -178.6(5) . . . . ?
Cu3 O10 C20 C21 169.8(4) . . . . ?
Gd1 O10 C20 C21 5.6(7) . . . . ?
C18 C19 C20 O10 -0.2(10) . . . . ?
C18 C19 C20 C21 175.2(6) . . . . ?
Cu1 O11 C21 C22 8.1(8) . . . . ?
Gd1 O11 C21 C22 154.8(5) . . . . ?
Cu1 O11 C21 C20 -172.1(3) . . . . ?
Gd1 O11 C21 C20 -25.3(6) . . . . ?
O10 C20 C21 O11 12.7(7) . . . . ?
C19 C20 C21 O11 -163.4(5) . . . . ?
O10 C20 C21 C22 -167.5(6) . . . . ?
C19 C20 C21 C22 16.5(9) . . . . ?
O11 C21 C22 C23 0.1(11) . . . . ?
C20 C21 C22 C23 -179.7(6) . . . . ?
Cu1 O12 C23 C22 -5.3(11) . . . . ?
Cu1 O12 C23 C24 177.1(6) . . . . ?
C21 C22 C23 O12 -1.9(12) . . . . ?
C21 C22 C23 C24 175.8(8) . . . . ?

_refine_diff_density_max         1.365
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.179



####################################################################### 
# 
# 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_Comp2_Cu3Tb-L1
_database_code_depnum_ccdc_archive 'CCDC 2223282'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Cu3 N2 O21 Tb, N O3, 2(C H4 O) '
_chemical_formula_sum            'C29 H44 Cu3 N3 O26 Tb'
_chemical_formula_weight         1200.21

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'
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'
Tb Tb -0.1723 4.1537 '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                   8.9281(8)
_cell_length_b                   27.150(2)
_cell_length_c                   17.9180(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.5200(10)
_cell_angle_gamma                90
_cell_volume                     4222.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plates
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             2396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.240
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            20642
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.389
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7777
_reflns_number_gt                7277
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+184.7480P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7777
_refine_ls_number_parameters     572
_refine_ls_number_restraints     460
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.1971
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_restrained_S_all      1.236
_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
Cu1 Cu 0.31558(16) 0.06878(5) 0.16443(9) 0.0149(3) Uani 1 1 d . . . . .
Cu2 Cu 0.94579(17) 0.16879(5) 0.32396(9) 0.0165(3) Uani 1 1 d . . . . .
Cu3 Cu 0.90554(17) -0.06212(6) 0.28406(9) 0.0169(3) Uani 1 1 d . . . . .
Tb1 Tb 0.72371(6) 0.05855(2) 0.25474(3) 0.01181(16) Uani 1 1 d . . . . .
O1 O 0.1621(10) 0.1194(3) 0.1606(5) 0.0187(15) Uani 1 1 d . U . . .
O2 O 0.4857(9) 0.1094(3) 0.2188(5) 0.0164(15) Uani 1 1 d . U . . .
O3 O 0.7332(9) 0.1497(3) 0.2874(5) 0.0147(15) Uani 1 1 d . U . . .
O4 O 0.9098(10) 0.2384(3) 0.3085(6) 0.0258(17) Uani 1 1 d . U . . .
O5 O 1.1625(10) 0.1846(3) 0.3514(6) 0.0211(16) Uani 1 1 d . U . . .
O6 O 0.9785(9) 0.0997(3) 0.3053(5) 0.0153(15) Uani 1 1 d . U . . .
O7 O 0.9577(9) 0.0067(3) 0.2964(5) 0.0189(15) Uani 1 1 d . U . . .
O8 O 1.1138(10) -0.0854(3) 0.3178(5) 0.0195(16) Uani 1 1 d . U . . .
O9 O 0.8501(10) -0.1271(3) 0.2447(6) 0.0202(16) Uani 1 1 d . U . . .
O10 O 0.7087(9) -0.0335(3) 0.2402(5) 0.0131(14) Uani 1 1 d . U . . .
O11 O 0.4739(9) 0.0195(3) 0.1845(5) 0.0150(14) Uani 1 1 d . U . . .
O12 O 0.1494(10) 0.0233(3) 0.1292(6) 0.0222(16) Uani 1 1 d . U . . .
O13 O 0.5656(10) 0.0353(4) 0.3424(5) 0.027(2) Uani 1 1 d . . . . .
O14 O 0.7869(12) 0.0627(5) 0.3945(6) 0.044(3) Uani 1 1 d . . . . .
O15 O 0.6270(14) 0.0428(5) 0.4659(6) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.6617(14) 0.0467(5) 0.4038(7) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.0596(15) 0.1984(5) 0.1550(8) 0.021(2) Uani 1 1 d . U . . .
H1 H 0.051795 0.213735 0.104709 0.032 Uiso 1 1 calc R U . . .
H2 H 0.074994 0.223961 0.194650 0.032 Uiso 1 1 calc R U . . .
H3 H -0.035406 0.180265 0.154720 0.032 Uiso 1 1 calc R U . . .
O16 O 0.7566(11) 0.1108(4) 0.1468(5) 0.0245(16) Uani 1 1 d . U . . .
O17 O 0.7816(12) 0.0318(4) 0.1357(6) 0.0278(17) Uani 1 1 d . U . . .
O18 O 0.8052(12) 0.0807(4) 0.0408(6) 0.034(2) Uani 1 1 d . U . . .
N2 N 0.7832(14) 0.0747(4) 0.1065(7) 0.0252(15) Uani 1 1 d . U . . .
C2 C 0.1926(14) 0.1638(5) 0.1715(8) 0.0182(15) Uani 1 1 d . U . . .
C3 C 0.3437(14) 0.1842(5) 0.1975(7) 0.0175(15) Uani 1 1 d . U . . .
H19 H 0.352226 0.219116 0.199186 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4778(14) 0.1574(4) 0.2203(7) 0.0166(14) Uani 1 1 d . U . . .
C5 C 0.6298(14) 0.1812(4) 0.2525(8) 0.0168(14) Uani 1 1 d . U . . .
C6 C 0.6482(15) 0.2309(5) 0.2451(8) 0.0214(16) Uani 1 1 d . U . . .
H20 H 0.561088 0.249024 0.218365 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7879(15) 0.2581(5) 0.2745(9) 0.0256(17) Uani 1 1 d . U . . .
C8 C 0.7831(18) 0.3112(5) 0.2647(10) 0.036(3) Uani 1 1 d . U . . .
H4 H 0.793947 0.327095 0.314777 0.054 Uiso 1 1 calc R U . . .
H5 H 0.684420 0.320704 0.230830 0.054 Uiso 1 1 calc R U . . .
H6 H 0.867525 0.321640 0.241873 0.054 Uiso 1 1 calc R U . . .
C9 C 1.4280(14) 0.1712(5) 0.4042(8) 0.023(2) Uani 1 1 d . U . . .
H7 H 1.437539 0.205107 0.387078 0.035 Uiso 1 1 calc R U . . .
H8 H 1.502885 0.150211 0.387198 0.035 Uiso 1 1 calc R U . . .
H9 H 1.447929 0.170441 0.460349 0.035 Uiso 1 1 calc R U . . .
C10 C 1.2671(14) 0.1525(5) 0.3703(8) 0.0194(16) Uani 1 1 d . U . . .
C11 C 1.2460(14) 0.1013(5) 0.3634(8) 0.0186(16) Uani 1 1 d . U . . .
H21 H 1.332776 0.080949 0.383314 0.022 Uiso 1 1 calc R U . . .
C12 C 1.1076(14) 0.0779(5) 0.3295(7) 0.0170(14) Uani 1 1 d . U . . .
C13 C 1.0994(14) 0.0217(5) 0.3260(7) 0.0169(14) Uani 1 1 d . U . . .
C14 C 1.2276(14) -0.0062(5) 0.3474(7) 0.0177(15) Uani 1 1 d . U . . .
H22 H 1.322625 0.010367 0.366634 0.021 Uiso 1 1 calc R U . . .
C15 C 1.2307(13) -0.0590(5) 0.3432(7) 0.0190(15) Uani 1 1 d . U . . .
C16 C 1.3835(14) -0.0842(5) 0.3691(8) 0.022(2) Uani 1 1 d . U . . .
H10 H 1.458547 -0.061181 0.399082 0.033 Uiso 1 1 calc R U . . .
H11 H 1.419256 -0.095313 0.324220 0.033 Uiso 1 1 calc R U . . .
H12 H 1.372510 -0.112709 0.401051 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6965(17) -0.1935(5) 0.1860(9) 0.027(3) Uani 1 1 d . U . . .
H13 H 0.791506 -0.212059 0.206041 0.041 Uiso 1 1 calc R U . . .
H14 H 0.672838 -0.193701 0.129783 0.041 Uiso 1 1 calc R U . . .
H15 H 0.611496 -0.208788 0.203701 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7177(15) -0.1401(4) 0.2151(8) 0.0199(16) Uani 1 1 d . U . . .
C19 C 0.5900(14) -0.1087(4) 0.1920(8) 0.0174(15) Uani 1 1 d . U . . .
H23 H 0.496307 -0.123521 0.165326 0.021 Uiso 1 1 calc R U . . .
C20 C 0.5873(13) -0.0589(4) 0.2042(7) 0.0136(13) Uani 1 1 d . U . . .
C21 C 0.4473(14) -0.0282(4) 0.1781(7) 0.0150(13) Uani 1 1 d . U . . .
C22 C 0.3053(14) -0.0486(5) 0.1513(7) 0.0177(15) Uani 1 1 d . U . . .
H24 H 0.301351 -0.083531 0.149480 0.021 Uiso 1 1 calc R U . . .
C23 C 0.1607(15) -0.0233(5) 0.1254(8) 0.0205(16) Uani 1 1 d . U . . .
C24 C 0.0178(15) -0.0522(6) 0.0954(9) 0.028(3) Uani 1 1 d . U . . .
H16 H -0.071710 -0.030245 0.087833 0.042 Uiso 1 1 calc R U . . .
H17 H 0.008613 -0.077960 0.132340 0.042 Uiso 1 1 calc R U . . .
H18 H 0.022305 -0.067300 0.046344 0.042 Uiso 1 1 calc R U . . .
O19 O 0.3504(17) 0.0914(4) 0.0518(7) 0.049(3) Uani 1 1 d . . . . .
H19A H 0.325180 0.124466 0.036679 0.059 Uiso 1 1 calc R U . . .
C25 C 0.405(2) 0.0623(8) 0.0010(10) 0.045(4) Uani 1 1 d . . . . .
H25 H 0.510734 0.072102 0.000970 0.068 Uiso 1 1 calc R U . . .
H26 H 0.339361 0.066312 -0.050725 0.068 Uiso 1 1 calc R U . . .
H27 H 0.404190 0.027680 0.016527 0.068 Uiso 1 1 calc R U . . .
O20 O 0.9598(12) 0.1706(4) 0.4497(6) 0.037(3) Uani 1 1 d . . . . .
H20A H 1.062323 0.175267 0.478841 0.044 Uiso 1 1 calc R U . . .
C26 C 0.854(2) 0.1665(10) 0.4967(11) 0.065(7) Uani 1 1 d . . . . .
H28 H 0.778978 0.193523 0.485238 0.098 Uiso 1 1 calc R U . . .
H29 H 0.908762 0.168157 0.550819 0.098 Uiso 1 1 calc R U . . .
H30 H 0.799230 0.134937 0.486801 0.098 Uiso 1 1 calc R U . . .
O21 O 0.8322(14) -0.0782(5) 0.3907(6) 0.045(3) Uani 1 1 d . . . . .
H21A H 0.756014 -0.103022 0.387673 0.054 Uiso 1 1 calc R U . . .
C27 C 0.885(4) -0.0561(9) 0.4616(11) 0.086(9) Uani 1 1 d . . . . .
H31 H 0.946680 -0.027101 0.456029 0.129 Uiso 1 1 calc R U . . .
H32 H 0.948499 -0.079561 0.496959 0.129 Uiso 1 1 calc R U . . .
H33 H 0.796922 -0.046058 0.482035 0.129 Uiso 1 1 calc R U . . .
O22 O 0.381(3) 0.3155(8) 0.1480(13) 0.111(7) Uani 1 1 d . . . . .
O23 O 0.394(5) 0.2690(7) 0.0687(15) 0.184(17) Uani 1 1 d . . . . .
O24 O 0.231(3) 0.322(2) 0.0505(13) 0.35(4) Uani 1 1 d . . . . .
N3 N 0.323(2) 0.3034(7) 0.0866(9) 0.054(4) Uani 1 1 d . . . . .
O25 O 0.705(3) 0.3356(7) 0.4498(13) 0.109(7) Uani 1 1 d D . . . .
H40 H 0.801260 0.335230 0.460027 0.163 Uiso 1 1 calc R U . . .
C28 C 0.650(5) 0.2966(12) 0.492(2) 0.20(3) Uani 1 1 d D . . . .
H34 H 0.586442 0.273554 0.455912 0.305 Uiso 1 1 calc R U . . .
H35 H 0.587408 0.310957 0.525054 0.305 Uiso 1 1 calc R U . . .
H36 H 0.737708 0.279126 0.523885 0.305 Uiso 1 1 calc R U . . .
O26 O 0.250(3) 0.3185(7) 0.4969(10) 0.097(7) Uani 1 1 d . . . . .
H41 H 0.281350 0.290442 0.513273 0.146 Uiso 1 1 calc R U . . .
C29 C 0.095(4) 0.3157(10) 0.4567(16) 0.097(10) Uani 1 1 d . . . . .
H42 H 0.029785 0.330216 0.487857 0.146 Uiso 1 1 calc R U . . .
H43 H 0.066544 0.281101 0.446077 0.146 Uiso 1 1 calc R U . . .
H44 H 0.081129 0.333745 0.408225 0.146 Uiso 1 1 calc R U . . .


_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
Cu1 O11 1.918(8) . ?
Cu1 O12 1.919(9) . ?
Cu1 O1 1.930(9) . ?
Cu1 O2 1.944(8) . ?
Cu1 O19 2.200(12) . ?
Cu2 O4 1.926(9) . ?
Cu2 O3 1.928(8) . ?
Cu2 O5 1.930(9) . ?
Cu2 O6 1.940(9) . ?
Cu2 O20 2.228(10) . ?
Cu3 O10 1.914(8) . ?
Cu3 O9 1.922(8) . ?
Cu3 O8 1.923(8) . ?
Cu3 O7 1.927(9) . ?
Cu3 O21 2.203(11) . ?
Tb1 O17 2.421(10) . ?
Tb1 O13 2.427(9) . ?
Tb1 O14 2.438(10) . ?
Tb1 O16 2.472(9) . ?
Tb1 O7 2.484(8) . ?
Tb1 O2 2.489(8) . ?
Tb1 O6 2.506(8) . ?
Tb1 O10 2.514(8) . ?
Tb1 O11 2.524(8) . ?
Tb1 O3 2.541(8) . ?
Tb1 N2 2.861(11) . ?
Tb1 N1 2.869(11) . ?
O1 C2 1.242(15) . ?
O2 C4 1.307(15) . ?
O3 C5 1.306(14) . ?
O4 C7 1.237(16) . ?
O5 C10 1.263(15) . ?
O6 C12 1.277(15) . ?
O7 C13 1.316(14) . ?
O8 C15 1.261(15) . ?
O9 C18 1.229(15) . ?
O10 C20 1.319(14) . ?
O11 C21 1.316(14) . ?
O12 C23 1.273(16) . ?
O13 N1 1.264(15) . ?
O14 N1 1.246(15) . ?
O15 N1 1.227(15) . ?
C1 C2 1.488(16) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
O16 N2 1.273(15) . ?
O17 N2 1.277(15) . ?
O18 N2 1.250(15) . ?
C2 C3 1.432(17) . ?
C3 C4 1.380(16) . ?
C3 H19 0.9500 . ?
C4 C5 1.492(17) . ?
C5 C6 1.368(17) . ?
C6 C7 1.439(18) . ?
C6 H20 0.9500 . ?
C7 C8 1.453(18) . ?
C8 H4 0.9800 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C9 C10 1.511(17) . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C9 H9 0.9800 . ?
C10 C11 1.406(18) . ?
C11 C12 1.395(17) . ?
C11 H21 0.9500 . ?
C12 C13 1.529(17) . ?
C13 C14 1.351(17) . ?
C14 C15 1.437(18) . ?
C14 H22 0.9500 . ?
C15 C16 1.500(16) . ?
C16 H10 0.9800 . ?
C16 H11 0.9800 . ?
C16 H12 0.9800 . ?
C17 C18 1.537(16) . ?
C17 H13 0.9800 . ?
C17 H14 0.9800 . ?
C17 H15 0.9800 . ?
C18 C19 1.405(18) . ?
C19 C20 1.372(17) . ?
C19 H23 0.9500 . ?
C20 C21 1.485(17) . ?
C21 C22 1.364(17) . ?
C22 C23 1.440(17) . ?
C22 H24 0.9500 . ?
C23 C24 1.487(18) . ?
C24 H16 0.9800 . ?
C24 H17 0.9800 . ?
C24 H18 0.9800 . ?
O19 C25 1.38(2) . ?
O19 H19A 0.9500 . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C25 H27 0.9800 . ?
O20 C26 1.41(2) . ?
O20 H20A 0.9500 . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C26 H30 0.9800 . ?
O21 C27 1.38(2) . ?
O21 H21A 0.9500 . ?
C27 H31 0.9800 . ?
C27 H32 0.9800 . ?
C27 H33 0.9800 . ?
O22 N3 1.15(2) . ?
O23 N3 1.21(3) . ?
O24 N3 1.05(3) . ?
O25 C28 1.452(19) . ?
O25 H40 0.8400 . ?
C28 H34 0.9800 . ?
C28 H35 0.9800 . ?
C28 H36 0.9800 . ?
O26 C29 1.41(3) . ?
O26 H41 0.8400 . ?
C29 H42 0.9800 . ?
C29 H43 0.9800 . ?
C29 H44 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
O11 Cu1 O12 95.3(4) . . ?
O11 Cu1 O1 171.5(4) . . ?
O12 Cu1 O1 87.6(4) . . ?
O11 Cu1 O2 81.2(3) . . ?
O12 Cu1 O2 169.3(4) . . ?
O1 Cu1 O2 94.6(4) . . ?
O11 Cu1 O19 96.3(4) . . ?
O12 Cu1 O19 98.1(5) . . ?
O1 Cu1 O19 91.1(4) . . ?
O2 Cu1 O19 92.3(5) . . ?
O4 Cu2 O3 95.5(4) . . ?
O4 Cu2 O5 86.7(4) . . ?
O3 Cu2 O5 174.1(4) . . ?
O4 Cu2 O6 162.0(4) . . ?
O3 Cu2 O6 81.8(3) . . ?
O5 Cu2 O6 94.4(4) . . ?
O4 Cu2 O20 95.3(5) . . ?
O3 Cu2 O20 99.7(4) . . ?
O5 Cu2 O20 85.5(4) . . ?
O6 Cu2 O20 102.7(4) . . ?
O10 Cu3 O9 95.1(4) . . ?
O10 Cu3 O8 172.0(4) . . ?
O9 Cu3 O8 87.8(4) . . ?
O10 Cu3 O7 80.1(3) . . ?
O9 Cu3 O7 165.4(4) . . ?
O8 Cu3 O7 95.3(4) . . ?
O10 Cu3 O21 90.3(4) . . ?
O9 Cu3 O21 91.9(5) . . ?
O8 Cu3 O21 97.1(4) . . ?
O7 Cu3 O21 101.8(5) . . ?
O17 Tb1 O13 140.2(3) . . ?
O17 Tb1 O14 150.8(4) . . ?
O13 Tb1 O14 51.5(3) . . ?
O17 Tb1 O16 52.7(3) . . ?
O13 Tb1 O16 148.1(3) . . ?
O14 Tb1 O16 137.4(4) . . ?
O17 Tb1 O7 76.0(3) . . ?
O13 Tb1 O7 103.5(3) . . ?
O14 Tb1 O7 75.0(4) . . ?
O16 Tb1 O7 108.4(3) . . ?
O17 Tb1 O2 106.5(3) . . ?
O13 Tb1 O2 73.8(3) . . ?
O14 Tb1 O2 102.6(4) . . ?
O16 Tb1 O2 74.3(3) . . ?
O7 Tb1 O2 177.2(3) . . ?
O17 Tb1 O6 95.1(3) . . ?
O13 Tb1 O6 119.9(3) . . ?
O14 Tb1 O6 68.6(3) . . ?
O16 Tb1 O6 76.3(3) . . ?
O7 Tb1 O6 61.0(3) . . ?
O2 Tb1 O6 119.6(3) . . ?
O17 Tb1 O10 68.1(3) . . ?
O13 Tb1 O10 77.5(3) . . ?
O14 Tb1 O10 98.4(4) . . ?
O16 Tb1 O10 120.2(3) . . ?
O7 Tb1 O10 59.3(3) . . ?
O2 Tb1 O10 120.2(3) . . ?
O6 Tb1 O10 120.2(3) . . ?
O17 Tb1 O11 77.3(3) . . ?
O13 Tb1 O11 68.5(3) . . ?
O14 Tb1 O11 119.8(3) . . ?
O16 Tb1 O11 95.9(3) . . ?
O7 Tb1 O11 119.7(3) . . ?
O2 Tb1 O11 60.2(3) . . ?
O6 Tb1 O11 171.6(3) . . ?
O10 Tb1 O11 60.7(3) . . ?
O17 Tb1 O3 119.5(3) . . ?
O13 Tb1 O3 95.6(3) . . ?
O14 Tb1 O3 74.4(4) . . ?
O16 Tb1 O3 67.5(3) . . ?
O7 Tb1 O3 120.1(3) . . ?
O2 Tb1 O3 60.0(3) . . ?
O6 Tb1 O3 60.2(3) . . ?
O10 Tb1 O3 172.3(3) . . ?
O11 Tb1 O3 120.1(3) . . ?
O17 Tb1 N2 26.3(3) . . ?
O13 Tb1 N2 154.5(3) . . ?
O14 Tb1 N2 153.9(3) . . ?
O16 Tb1 N2 26.3(3) . . ?
O7 Tb1 N2 92.3(3) . . ?
O2 Tb1 N2 90.4(3) . . ?
O6 Tb1 N2 85.3(3) . . ?
O10 Tb1 N2 94.2(3) . . ?
O11 Tb1 N2 86.3(3) . . ?
O3 Tb1 N2 93.5(3) . . ?
O17 Tb1 N1 156.0(4) . . ?
O13 Tb1 N1 25.9(3) . . ?
O14 Tb1 N1 25.5(3) . . ?
O16 Tb1 N1 151.3(3) . . ?
O7 Tb1 N1 89.3(3) . . ?
O2 Tb1 N1 88.0(3) . . ?
O6 Tb1 N1 94.0(3) . . ?
O10 Tb1 N1 88.1(3) . . ?
O11 Tb1 N1 94.4(3) . . ?
O3 Tb1 N1 84.2(3) . . ?
N2 Tb1 N1 177.6(4) . . ?
C2 O1 Cu1 123.9(8) . . ?
C4 O2 Cu1 122.4(8) . . ?
C4 O2 Tb1 126.5(7) . . ?
Cu1 O2 Tb1 109.6(4) . . ?
C5 O3 Cu2 121.1(8) . . ?
C5 O3 Tb1 123.1(7) . . ?
Cu2 O3 Tb1 108.5(3) . . ?
C7 O4 Cu2 126.3(9) . . ?
C10 O5 Cu2 123.4(8) . . ?
C12 O6 Cu2 123.3(8) . . ?
C12 O6 Tb1 126.0(8) . . ?
Cu2 O6 Tb1 109.4(4) . . ?
C13 O7 Cu3 122.0(8) . . ?
C13 O7 Tb1 127.4(8) . . ?
Cu3 O7 Tb1 110.5(4) . . ?
C15 O8 Cu3 125.8(8) . . ?
C18 O9 Cu3 124.2(8) . . ?
C20 O10 Cu3 124.0(8) . . ?
C20 O10 Tb1 126.0(7) . . ?
Cu3 O10 Tb1 109.8(3) . . ?
C21 O11 Cu1 124.0(8) . . ?
C21 O11 Tb1 125.3(7) . . ?
Cu1 O11 Tb1 109.1(3) . . ?
C23 O12 Cu1 126.3(8) . . ?
N1 O13 Tb1 96.9(7) . . ?
N1 O14 Tb1 96.9(8) . . ?
O15 N1 O14 125.1(13) . . ?
O15 N1 O13 120.3(12) . . ?
O14 N1 O13 114.6(11) . . ?
O15 N1 Tb1 176.3(10) . . ?
O14 N1 Tb1 57.5(6) . . ?
O13 N1 Tb1 57.1(6) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
N2 O16 Tb1 94.1(7) . . ?
N2 O17 Tb1 96.4(7) . . ?
O18 N2 O16 121.6(12) . . ?
O18 N2 O17 121.6(12) . . ?
O16 N2 O17 116.8(11) . . ?
O18 N2 Tb1 177.9(10) . . ?
O16 N2 Tb1 59.5(6) . . ?
O17 N2 Tb1 57.2(6) . . ?
O1 C2 C3 125.7(11) . . ?
O1 C2 C1 116.5(11) . . ?
C3 C2 C1 117.8(11) . . ?
C4 C3 C2 125.3(12) . . ?
C4 C3 H19 117.3 . . ?
C2 C3 H19 117.3 . . ?
O2 C4 C3 124.6(11) . . ?
O2 C4 C5 113.1(10) . . ?
C3 C4 C5 122.2(11) . . ?
O3 C5 C6 127.2(12) . . ?
O3 C5 C4 112.2(10) . . ?
C6 C5 C4 120.6(11) . . ?
C5 C6 C7 125.7(12) . . ?
C5 C6 H20 117.2 . . ?
C7 C6 H20 117.2 . . ?
O4 C7 C6 123.1(12) . . ?
O4 C7 C8 119.1(13) . . ?
C6 C7 C8 117.8(12) . . ?
C7 C8 H4 109.5 . . ?
C7 C8 H5 109.5 . . ?
H4 C8 H5 109.5 . . ?
C7 C8 H6 109.5 . . ?
H4 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
C10 C9 H7 109.5 . . ?
C10 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C10 C9 H9 109.5 . . ?
H7 C9 H9 109.5 . . ?
H8 C9 H9 109.5 . . ?
O5 C10 C11 125.7(11) . . ?
O5 C10 C9 116.8(11) . . ?
C11 C10 C9 117.6(11) . . ?
C12 C11 C10 125.0(12) . . ?
C12 C11 H21 117.5 . . ?
C10 C11 H21 117.5 . . ?
O6 C12 C11 125.1(12) . . ?
O6 C12 C13 114.6(10) . . ?
C11 C12 C13 120.0(11) . . ?
O7 C13 C14 127.8(12) . . ?
O7 C13 C12 110.9(10) . . ?
C14 C13 C12 121.2(11) . . ?
C13 C14 C15 124.7(12) . . ?
C13 C14 H22 117.6 . . ?
C15 C14 H22 117.6 . . ?
O8 C15 C14 124.2(11) . . ?
O8 C15 C16 117.9(12) . . ?
C14 C15 C16 117.9(11) . . ?
C15 C16 H10 109.5 . . ?
C15 C16 H11 109.5 . . ?
H10 C16 H11 109.5 . . ?
C15 C16 H12 109.5 . . ?
H10 C16 H12 109.5 . . ?
H11 C16 H12 109.5 . . ?
C18 C17 H13 109.5 . . ?
C18 C17 H14 109.5 . . ?
H13 C17 H14 109.5 . . ?
C18 C17 H15 109.5 . . ?
H13 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
O9 C18 C19 125.8(11) . . ?
O9 C18 C17 116.5(11) . . ?
C19 C18 C17 116.4(11) . . ?
C20 C19 C18 126.5(12) . . ?
C20 C19 H23 116.8 . . ?
C18 C19 H23 116.8 . . ?
O10 C20 C19 123.4(11) . . ?
O10 C20 C21 113.3(10) . . ?
C19 C20 C21 123.3(11) . . ?
O11 C21 C22 124.4(11) . . ?
O11 C21 C20 113.8(10) . . ?
C22 C21 C20 121.8(11) . . ?
C21 C22 C23 127.5(12) . . ?
C21 C22 H24 116.2 . . ?
C23 C22 H24 116.2 . . ?
O12 C23 C22 122.2(11) . . ?
O12 C23 C24 118.1(12) . . ?
C22 C23 C24 119.6(12) . . ?
C23 C24 H16 109.5 . . ?
C23 C24 H17 109.5 . . ?
H16 C24 H17 109.5 . . ?
C23 C24 H18 109.5 . . ?
H16 C24 H18 109.5 . . ?
H17 C24 H18 109.5 . . ?
C25 O19 Cu1 126.4(11) . . ?
C25 O19 H19A 116.8 . . ?
Cu1 O19 H19A 116.8 . . ?
O19 C25 H25 109.5 . . ?
O19 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
O19 C25 H27 109.5 . . ?
H25 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C26 O20 Cu2 135.6(10) . . ?
C26 O20 H20A 112.2 . . ?
Cu2 O20 H20A 112.2 . . ?
O20 C26 H28 109.5 . . ?
O20 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
O20 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
C27 O21 Cu3 127.2(14) . . ?
C27 O21 H21A 116.4 . . ?
Cu3 O21 H21A 116.4 . . ?
O21 C27 H31 109.5 . . ?
O21 C27 H32 109.5 . . ?
H31 C27 H32 109.5 . . ?
O21 C27 H33 109.5 . . ?
H31 C27 H33 109.5 . . ?
H32 C27 H33 109.5 . . ?
O24 N3 O22 124(3) . . ?
O24 N3 O23 126(3) . . ?
O22 N3 O23 109(2) . . ?
C28 O25 H40 109.5 . . ?
O25 C28 H34 109.5 . . ?
O25 C28 H35 109.5 . . ?
H34 C28 H35 109.5 . . ?
O25 C28 H36 109.5 . . ?
H34 C28 H36 109.5 . . ?
H35 C28 H36 109.5 . . ?
C29 O26 H41 109.5 . . ?
O26 C29 H42 109.5 . . ?
O26 C29 H43 109.5 . . ?
H42 C29 H43 109.5 . . ?
O26 C29 H44 109.5 . . ?
H42 C29 H44 109.5 . . ?
H43 C29 H44 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O14 N1 O15 -176.9(14) . . . . ?
Tb1 O14 N1 O13 1.1(13) . . . . ?
Tb1 O13 N1 O15 177.0(12) . . . . ?
Tb1 O13 N1 O14 -1.1(14) . . . . ?
Tb1 O16 N2 O18 178.0(11) . . . . ?
Tb1 O16 N2 O17 0.0(12) . . . . ?
Tb1 O17 N2 O18 -178.0(11) . . . . ?
Tb1 O17 N2 O16 0.0(12) . . . . ?
Cu1 O1 C2 C3 -8.0(19) . . . . ?
Cu1 O1 C2 C1 171.2(9) . . . . ?
O1 C2 C3 C4 -5(2) . . . . ?
C1 C2 C3 C4 175.3(13) . . . . ?
Cu1 O2 C4 C3 13.0(18) . . . . ?
Tb1 O2 C4 C3 177.8(10) . . . . ?
Cu1 O2 C4 C5 -169.2(8) . . . . ?
Tb1 O2 C4 C5 -4.4(15) . . . . ?
C2 C3 C4 O2 2(2) . . . . ?
C2 C3 C4 C5 -175.2(13) . . . . ?
Cu2 O3 C5 C6 -8.6(19) . . . . ?
Tb1 O3 C5 C6 -155.3(11) . . . . ?
Cu2 O3 C5 C4 172.8(8) . . . . ?
Tb1 O3 C5 C4 26.1(14) . . . . ?
O2 C4 C5 O3 -13.6(16) . . . . ?
C3 C4 C5 O3 164.3(12) . . . . ?
O2 C4 C5 C6 167.7(12) . . . . ?
C3 C4 C5 C6 -14(2) . . . . ?
O3 C5 C6 C7 1(2) . . . . ?
C4 C5 C6 C7 179.2(13) . . . . ?
Cu2 O4 C7 C6 5(2) . . . . ?
Cu2 O4 C7 C8 -176.9(11) . . . . ?
C5 C6 C7 O4 2(3) . . . . ?
C5 C6 C7 C8 -176.7(15) . . . . ?
Cu2 O5 C10 C11 10(2) . . . . ?
Cu2 O5 C10 C9 -168.9(9) . . . . ?
O5 C10 C11 C12 5(2) . . . . ?
C9 C10 C11 C12 -176.2(13) . . . . ?
Cu2 O6 C12 C11 -8.5(18) . . . . ?
Tb1 O6 C12 C11 -174.3(10) . . . . ?
Cu2 O6 C12 C13 165.7(8) . . . . ?
Tb1 O6 C12 C13 0.0(16) . . . . ?
C10 C11 C12 O6 -6(2) . . . . ?
C10 C11 C12 C13 -179.6(13) . . . . ?
Cu3 O7 C13 C14 4.0(19) . . . . ?
Tb1 O7 C13 C14 -178.6(10) . . . . ?
Cu3 O7 C13 C12 -179.7(8) . . . . ?
Tb1 O7 C13 C12 -2.3(15) . . . . ?
O6 C12 C13 O7 1.4(17) . . . . ?
C11 C12 C13 O7 176.0(12) . . . . ?
O6 C12 C13 C14 178.0(12) . . . . ?
C11 C12 C13 C14 -7(2) . . . . ?
O7 C13 C14 C15 -2(2) . . . . ?
C12 C13 C14 C15 -177.6(12) . . . . ?
Cu3 O8 C15 C14 -3.3(19) . . . . ?
Cu3 O8 C15 C16 178.1(9) . . . . ?
C13 C14 C15 O8 1(2) . . . . ?
C13 C14 C15 C16 179.7(13) . . . . ?
Cu3 O9 C18 C19 12(2) . . . . ?
Cu3 O9 C18 C17 179.2(9) . . . . ?
O9 C18 C19 C20 -6(2) . . . . ?
C17 C18 C19 C20 -172.8(13) . . . . ?
Cu3 O10 C20 C19 -2.2(16) . . . . ?
Tb1 O10 C20 C19 173.8(9) . . . . ?
Cu3 O10 C20 C21 177.9(7) . . . . ?
Tb1 O10 C20 C21 -6.1(13) . . . . ?
C18 C19 C20 O10 0(2) . . . . ?
C18 C19 C20 C21 -179.9(13) . . . . ?
Cu1 O11 C21 C22 4.9(18) . . . . ?
Tb1 O11 C21 C22 168.6(9) . . . . ?
Cu1 O11 C21 C20 -174.2(7) . . . . ?
Tb1 O11 C21 C20 -10.5(14) . . . . ?
O10 C20 C21 O11 10.1(15) . . . . ?
C19 C20 C21 O11 -169.8(11) . . . . ?
O10 C20 C21 C22 -169.0(11) . . . . ?
C19 C20 C21 C22 11.1(19) . . . . ?
O11 C21 C22 C23 0(2) . . . . ?
C20 C21 C22 C23 179.0(12) . . . . ?
Cu1 O12 C23 C22 2.7(19) . . . . ?
Cu1 O12 C23 C24 -179.3(9) . . . . ?
C21 C22 C23 O12 -4(2) . . . . ?
C21 C22 C23 C24 177.9(13) . . . . ?

_refine_diff_density_max         3.081
_refine_diff_density_min         -2.742
_refine_diff_density_rms         0.249



####################################################################### 
# 
# 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_Comp3_Cu3Dy-L1
_database_code_depnum_ccdc_archive 'CCDC 2223283'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 Cu3 Dy N3 O23, C H4 O '
_chemical_formula_sum            'C27 H36 Cu3 Dy N3 O24'
_chemical_formula_weight         1139.71

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'
O O 0.0106 0.0060 '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'

_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                   7.9231(6)
_cell_length_b                   11.5750(10)
_cell_length_c                   22.3077(18)
_cell_angle_alpha                93.0390(10)
_cell_angle_beta                 91.7730(10)
_cell_angle_gamma                105.8840(10)
_cell_volume                     1962.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9706
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plates
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.578
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            11429
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.1627
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.830
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             8616
_reflns_number_gt                8285
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1326P)²+7.5330P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8616
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Cu1 Cu 0.28395(8) 0.27653(5) 0.21434(3) 0.01094(16) Uani 1 1 d . . . . .
Cu2 Cu 0.47123(8) 0.73155(5) 0.39163(3) 0.01051(16) Uani 1 1 d . . . . .
Cu3 Cu 0.71558(8) 0.77434(5) 0.13481(3) 0.01136(16) Uani 1 1 d . . . . .
Dy1 Dy 0.50051(3) 0.58710(2) 0.24911(2) 0.00861(12) Uani 1 1 d . . . . .
O1 O 0.1279(5) 0.1491(3) 0.25514(17) 0.0150(7) Uani 1 1 d . . . . .
O2 O 0.2780(5) 0.3972(3) 0.27783(17) 0.0126(7) Uani 1 1 d . . . . .
O3 O 0.4100(5) 0.5702(3) 0.35326(17) 0.0124(7) Uani 1 1 d . . . . .
O4 O 0.4165(5) 0.6736(3) 0.47042(17) 0.0164(8) Uani 1 1 d . . . . .
O5 O 0.4636(5) 0.8887(3) 0.42203(17) 0.0147(7) Uani 1 1 d . . . . .
O6 O 0.4700(5) 0.7722(3) 0.30901(15) 0.0099(6) Uani 1 1 d . . . . .
O7 O 0.5877(5) 0.7896(3) 0.20561(16) 0.0118(7) Uani 1 1 d . . . . .
O8 O 0.7681(5) 0.9430(3) 0.11804(17) 0.0153(7) Uani 1 1 d . . . . .
O9 O 0.8508(5) 0.7427(3) 0.06853(17) 0.0145(7) Uani 1 1 d . . . . .
O10 O 0.6303(5) 0.6043(3) 0.15092(17) 0.0127(7) Uani 1 1 d . . . . .
O11 O 0.4108(5) 0.4136(3) 0.17294(17) 0.0137(7) Uani 1 1 d . . . . .
O12 O 0.2324(5) 0.1733(3) 0.14195(17) 0.0161(7) Uani 1 1 d . . . . .
O13 O 0.6454(5) 0.4494(3) 0.27784(18) 0.0161(8) Uani 1 1 d . . . . .
O14 O 0.5289(5) 0.2520(3) 0.2546(2) 0.0169(8) Uani 1 1 d . . . . .
O15 O 0.8034(8) 0.3132(5) 0.3084(3) 0.0399(12) Uani 1 1 d . . . . .
N1 N 0.6464(7) 0.3395(5) 0.2778(2) 0.0219(10) Uani 1 1 d . . . . .
O16 O 0.7747(5) 0.6945(3) 0.29497(17) 0.0139(7) Uani 1 1 d . . . . .
O17 O 0.7613(5) 0.7388(4) 0.39299(17) 0.0166(7) Uani 1 1 d . . . . .
O18 O 1.0278(8) 0.7062(6) 0.3567(3) 0.0482(15) Uani 1 1 d . . . . .
N2 N 0.8401(7) 0.7137(4) 0.3478(2) 0.0227(10) Uani 1 1 d . . . . .
O19 O 0.2504(5) 0.6067(3) 0.21088(18) 0.0152(7) Uani 1 1 d . . . . .
O20 O 0.1776(6) 0.5871(4) 0.11348(19) 0.0257(9) Uani 1 1 d . . . . .
O21 O -0.0276(8) 0.4728(6) 0.1784(3) 0.0443(14) Uani 1 1 d . . . . .
N3 N 0.1456(7) 0.5620(5) 0.1656(3) 0.0236(10) Uani 1 1 d . . . . .
C1 C 0.0161(9) 0.0349(5) 0.3363(3) 0.0225(12) Uani 1 1 d . . . . .
H1 H -0.109879 0.028190 0.333047 0.034 Uiso 1 1 calc R U . . .
H2 H 0.052886 0.034871 0.378678 0.034 Uiso 1 1 calc R U . . .
H3 H 0.039606 -0.033526 0.313718 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1168(7) 0.1500(4) 0.3111(2) 0.0128(9) Uani 1 1 d . . . . .
C3 C 0.1876(7) 0.2541(4) 0.3516(2) 0.0129(9) Uani 1 1 d . . . . .
H19 H 0.184021 0.243911 0.393591 0.015 Uiso 1 1 calc R U . . .
C4 C 0.2594(7) 0.3664(4) 0.3332(2) 0.0097(9) Uani 1 1 d . . . . .
C5 C 0.3187(6) 0.4755(4) 0.3777(2) 0.0099(9) Uani 1 1 d . . . . .
C6 C 0.2768(7) 0.4691(4) 0.4370(2) 0.0143(10) Uani 1 1 d . . . . .
H20 H 0.208345 0.394297 0.449709 0.017 Uiso 1 1 calc R U . . .
C7 C 0.3304(7) 0.5686(5) 0.4808(2) 0.0134(9) Uani 1 1 d . . . . .
C8 C 0.2747(9) 0.5470(5) 0.5443(3) 0.0222(12) Uani 1 1 d . . . . .
H4 H 0.358498 0.604071 0.572367 0.033 Uiso 1 1 calc R U . . .
H5 H 0.272100 0.464590 0.553245 0.033 Uiso 1 1 calc R U . . .
H6 H 0.157387 0.558321 0.548380 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4610(8) 1.0918(5) 0.4240(3) 0.0175(10) Uani 1 1 d . . . . .
H7 H 0.341649 1.078696 0.438012 0.026 Uiso 1 1 calc R U . . .
H8 H 0.485632 1.157640 0.396887 0.026 Uiso 1 1 calc R U . . .
H9 H 0.545501 1.112590 0.458565 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4769(7) 0.9786(4) 0.3910(2) 0.0118(9) Uani 1 1 d . . . . .
C11 C 0.5070(7) 0.9815(5) 0.3286(2) 0.0140(10) Uani 1 1 d . . . . .
H21 H 0.524432 1.056103 0.310573 0.017 Uiso 1 1 calc R U . . .
C12 C 0.5124(6) 0.8820(4) 0.2928(2) 0.0099(9) Uani 1 1 d . . . . .
C13 C 0.5806(6) 0.8917(4) 0.2301(2) 0.0081(8) Uani 1 1 d . . . . .
C14 C 0.6357(7) 1.0017(4) 0.2052(2) 0.0125(9) Uani 1 1 d . . . . .
H22 H 0.611652 1.069014 0.225749 0.015 Uiso 1 1 calc R U . . .
C15 C 0.7260(7) 1.0215(4) 0.1508(2) 0.0115(9) Uani 1 1 d . . . . .
C16 C 0.7780(8) 1.1478(5) 0.1306(3) 0.0190(11) Uani 1 1 d . . . . .
H10 H 0.905583 1.181302 0.136102 0.029 Uiso 1 1 calc R U . . .
H11 H 0.719397 1.197599 0.154466 0.029 Uiso 1 1 calc R U . . .
H12 H 0.742795 1.146887 0.088009 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9398(7) 0.6361(5) -0.0116(2) 0.0142(10) Uani 1 1 d . . . . .
H13 H 0.982485 0.716389 -0.026820 0.021 Uiso 1 1 calc R U . . .
H14 H 0.872035 0.580011 -0.043796 0.021 Uiso 1 1 calc R U . . .
H15 H 1.039958 0.608383 0.001959 0.021 Uiso 1 1 calc R U . . .
C18 C 0.8245(7) 0.6417(4) 0.0401(2) 0.0117(9) Uani 1 1 d . . . . .
C19 C 0.6939(7) 0.5340(4) 0.0542(2) 0.0136(10) Uani 1 1 d . . . . .
H23 H 0.666367 0.467533 0.025269 0.016 Uiso 1 1 calc R U . . .
C20 C 0.6065(7) 0.5216(4) 0.1069(2) 0.0121(9) Uani 1 1 d . . . . .
C21 C 0.4745(7) 0.4060(4) 0.1206(2) 0.0115(9) Uani 1 1 d . . . . .
C22 C 0.4280(7) 0.3056(5) 0.0810(2) 0.0142(10) Uani 1 1 d . . . . .
H24 H 0.483958 0.309499 0.043781 0.017 Uiso 1 1 calc R U . . .
C23 C 0.3015(7) 0.1969(5) 0.0924(2) 0.0135(9) Uani 1 1 d . . . . .
C24 C 0.2421(9) 0.0992(5) 0.0428(3) 0.0220(12) Uani 1 1 d . . . . .
H16 H 0.316729 0.044369 0.044105 0.033 Uiso 1 1 calc R U . . .
H17 H 0.251076 0.135506 0.003866 0.033 Uiso 1 1 calc R U . . .
H18 H 0.119795 0.054313 0.048004 0.033 Uiso 1 1 calc R U . . .
O22 O 0.9562(7) 0.8106(6) 0.2008(2) 0.0428(15) Uani 1 1 d . . . . .
H22A H 0.931199 0.779909 0.239201 0.051 Uiso 1 1 calc R U . . .
C25 C 1.1343(8) 0.8706(5) 0.1939(3) 0.0230(12) Uani 1 1 d . . . . .
H25 H 1.148906 0.899621 0.153421 0.034 Uiso 1 1 calc R U . . .
H26 H 1.205884 0.814848 0.199858 0.034 Uiso 1 1 calc R U . . .
H27 H 1.171886 0.939014 0.223715 0.034 Uiso 1 1 calc R U . . .
O23 O 0.4484(6) 0.7360(4) 0.06700(19) 0.0194(8) Uani 1 1 d . . . . .
H23A H 0.394673 0.657884 0.048848 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3781(9) 0.8336(6) 0.0561(3) 0.0242(12) Uani 1 1 d . . . . .
H28 H 0.443322 0.904820 0.081216 0.036 Uiso 1 1 calc R U . . .
H29 H 0.254060 0.812421 0.065884 0.036 Uiso 1 1 calc R U . . .
H30 H 0.388280 0.851087 0.013637 0.036 Uiso 1 1 calc R U . . .
O24 O 0.0943(6) 0.1939(5) 0.4913(2) 0.0331(11) Uani 1 1 d . . . . .
H34 H 0.134105 0.212556 0.526879 0.050 Uiso 1 1 calc R U . . .
C27 C -0.0869(11) 0.1439(10) 0.4909(4) 0.049(2) Uani 1 1 d . . . . .
H31 H -0.138123 0.192327 0.518410 0.073 Uiso 1 1 calc R U . . .
H32 H -0.112444 0.061509 0.503786 0.073 Uiso 1 1 calc R U . . .
H33 H -0.137488 0.142634 0.450116 0.073 Uiso 1 1 calc R U . . .


_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
Cu1 O12 1.921(4) . ?
Cu1 O11 1.929(4) . ?
Cu1 O1 1.936(4) . ?
Cu1 O2 1.946(4) . ?
Cu1 O14 2.208(4) . ?
Cu2 O5 1.924(4) . ?
Cu2 O6 1.927(4) . ?
Cu2 O4 1.934(4) . ?
Cu2 O3 1.941(4) . ?
Cu2 O17 2.276(4) . ?
Cu3 O7 1.929(4) . ?
Cu3 O9 1.929(4) . ?
Cu3 O8 1.940(4) . ?
Cu3 O10 1.955(4) . ?
Cu3 O22 2.303(5) . ?
Cu3 O23 2.487(4) . ?
Dy1 O19 2.206(4) . ?
Dy1 O13 2.309(4) . ?
Dy1 O16 2.358(4) . ?
Dy1 O10 2.443(4) . ?
Dy1 O3 2.455(4) . ?
Dy1 O11 2.491(4) . ?
Dy1 O7 2.512(4) . ?
Dy1 O6 2.537(3) . ?
Dy1 O2 2.540(4) . ?
O1 C2 1.254(7) . ?
O2 C4 1.305(6) . ?
O3 C5 1.294(6) . ?
O4 C7 1.258(7) . ?
O5 C10 1.262(6) . ?
O6 C12 1.297(6) . ?
O7 C13 1.291(6) . ?
O8 C15 1.257(6) . ?
O9 C18 1.262(6) . ?
O10 C20 1.306(6) . ?
O11 C21 1.294(6) . ?
O12 C23 1.257(7) . ?
O13 N1 1.275(6) . ?
O14 N1 1.248(7) . ?
O15 N1 1.511(8) . ?
O16 N2 1.256(7) . ?
O17 N2 1.264(7) . ?
O18 N2 1.521(8) . ?
O19 N3 1.278(7) . ?
O20 N3 1.232(7) . ?
O21 N3 1.519(8) . ?
C1 C2 1.501(7) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
C2 C3 1.438(7) . ?
C3 C4 1.360(7) . ?
C3 H19 0.9500 . ?
C4 C5 1.521(6) . ?
C5 C6 1.376(7) . ?
C6 C7 1.431(7) . ?
C6 H20 0.9500 . ?
C7 C8 1.508(7) . ?
C8 H4 0.9800 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C9 C10 1.505(7) . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C9 H9 0.9800 . ?
C10 C11 1.421(7) . ?
C11 C12 1.377(7) . ?
C11 H21 0.9500 . ?
C12 C13 1.514(6) . ?
C13 C14 1.381(6) . ?
C14 C15 1.425(7) . ?
C14 H22 0.9500 . ?
C15 C16 1.505(7) . ?
C16 H10 0.9800 . ?
C16 H11 0.9800 . ?
C16 H12 0.9800 . ?
C17 C18 1.503(7) . ?
C17 H13 0.9800 . ?
C17 H14 0.9800 . ?
C17 H15 0.9800 . ?
C18 C19 1.442(7) . ?
C19 C20 1.378(7) . ?
C19 H23 0.9500 . ?
C20 C21 1.508(7) . ?
C21 C22 1.380(7) . ?
C22 C23 1.419(7) . ?
C22 H24 0.9500 . ?
C23 C24 1.507(7) . ?
C24 H16 0.9800 . ?
C24 H17 0.9800 . ?
C24 H18 0.9800 . ?
O22 C25 1.409(7) . ?
O22 H22A 0.9500 . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C25 H27 0.9800 . ?
O23 C26 1.418(7) . ?
O23 H23A 0.9500 . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C26 H30 0.9800 . ?
O24 C27 1.393(9) . ?
O24 H34 0.8400 . ?
C27 H31 0.9800 . ?
C27 H32 0.9800 . ?
C27 H33 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
O12 Cu1 O11 93.00(16) . . ?
O12 Cu1 O1 88.30(16) . . ?
O11 Cu1 O1 171.60(17) . . ?
O12 Cu1 O2 162.76(18) . . ?
O11 Cu1 O2 83.88(15) . . ?
O1 Cu1 O2 92.43(15) . . ?
O12 Cu1 O14 105.87(17) . . ?
O11 Cu1 O14 92.10(16) . . ?
O1 Cu1 O14 95.52(16) . . ?
O2 Cu1 O14 91.21(16) . . ?
O5 Cu2 O6 93.46(15) . . ?
O5 Cu2 O4 88.92(16) . . ?
O6 Cu2 O4 166.99(17) . . ?
O5 Cu2 O3 163.43(17) . . ?
O6 Cu2 O3 81.19(15) . . ?
O4 Cu2 O3 92.96(16) . . ?
O5 Cu2 O17 105.39(16) . . ?
O6 Cu2 O17 92.56(15) . . ?
O4 Cu2 O17 99.15(16) . . ?
O3 Cu2 O17 90.57(15) . . ?
O7 Cu3 O9 172.90(16) . . ?
O7 Cu3 O8 95.18(15) . . ?
O9 Cu3 O8 91.06(15) . . ?
O7 Cu3 O10 80.90(15) . . ?
O9 Cu3 O10 93.27(15) . . ?
O8 Cu3 O10 172.50(17) . . ?
O7 Cu3 O22 84.87(18) . . ?
O9 Cu3 O22 91.6(2) . . ?
O8 Cu3 O22 91.9(2) . . ?
O10 Cu3 O22 94.1(2) . . ?
O7 Cu3 O23 92.82(15) . . ?
O9 Cu3 O23 90.73(16) . . ?
O8 Cu3 O23 88.30(16) . . ?
O10 Cu3 O23 85.52(15) . . ?
O22 Cu3 O23 177.69(17) . . ?
O19 Dy1 O13 144.14(14) . . ?
O19 Dy1 O16 143.69(14) . . ?
O13 Dy1 O16 71.90(13) . . ?
O19 Dy1 O10 91.63(14) . . ?
O13 Dy1 O10 92.92(13) . . ?
O16 Dy1 O10 89.79(13) . . ?
O19 Dy1 O3 96.14(14) . . ?
O13 Dy1 O3 81.26(13) . . ?
O16 Dy1 O3 83.46(13) . . ?
O10 Dy1 O3 172.18(13) . . ?
O19 Dy1 O11 77.78(13) . . ?
O13 Dy1 O11 73.70(13) . . ?
O16 Dy1 O11 132.71(13) . . ?
O10 Dy1 O11 60.62(12) . . ?
O3 Dy1 O11 121.93(12) . . ?
O19 Dy1 O7 76.48(13) . . ?
O13 Dy1 O7 135.54(13) . . ?
O16 Dy1 O7 72.58(13) . . ?
O10 Dy1 O7 61.12(12) . . ?
O3 Dy1 O7 119.99(12) . . ?
O11 Dy1 O7 114.45(12) . . ?
O19 Dy1 O6 78.05(13) . . ?
O13 Dy1 O6 128.12(13) . . ?
O16 Dy1 O6 70.20(12) . . ?
O10 Dy1 O6 120.71(11) . . ?
O3 Dy1 O6 60.53(11) . . ?
O11 Dy1 O6 155.82(12) . . ?
O7 Dy1 O6 59.68(11) . . ?
O19 Dy1 O2 77.10(14) . . ?
O13 Dy1 O2 70.55(13) . . ?
O16 Dy1 O2 130.77(13) . . ?
O10 Dy1 O2 122.58(12) . . ?
O3 Dy1 O2 60.43(12) . . ?
O11 Dy1 O2 61.96(12) . . ?
O7 Dy1 O2 153.43(12) . . ?
O6 Dy1 O2 111.67(11) . . ?
C2 O1 Cu1 123.7(3) . . ?
C4 O2 Cu1 119.6(3) . . ?
C4 O2 Dy1 122.9(3) . . ?
Cu1 O2 Dy1 104.50(15) . . ?
C5 O3 Cu2 124.1(3) . . ?
C5 O3 Dy1 127.9(3) . . ?
Cu2 O3 Dy1 107.48(16) . . ?
C7 O4 Cu2 125.5(3) . . ?
C10 O5 Cu2 125.4(3) . . ?
C12 O6 Cu2 123.3(3) . . ?
C12 O6 Dy1 127.0(3) . . ?
Cu2 O6 Dy1 104.86(15) . . ?
C13 O7 Cu3 123.5(3) . . ?
C13 O7 Dy1 127.9(3) . . ?
Cu3 O7 Dy1 107.45(14) . . ?
C15 O8 Cu3 124.0(3) . . ?
C18 O9 Cu3 124.3(3) . . ?
C20 O10 Cu3 120.0(3) . . ?
C20 O10 Dy1 128.0(3) . . ?
Cu3 O10 Dy1 109.21(15) . . ?
C21 O11 Cu1 124.0(3) . . ?
C21 O11 Dy1 126.8(3) . . ?
Cu1 O11 Dy1 106.85(16) . . ?
C23 O12 Cu1 125.7(3) . . ?
N1 O13 Dy1 147.5(4) . . ?
N1 O14 Cu1 121.0(3) . . ?
O14 N1 O13 125.6(5) . . ?
O14 N1 O15 117.4(5) . . ?
O13 N1 O15 117.0(5) . . ?
N2 O16 Dy1 135.5(3) . . ?
N2 O17 Cu2 124.4(4) . . ?
O16 N2 O17 124.6(5) . . ?
O16 N2 O18 116.5(5) . . ?
O17 N2 O18 118.8(5) . . ?
N3 O19 Dy1 137.1(3) . . ?
O20 N3 O19 123.8(5) . . ?
O20 N3 O21 119.4(5) . . ?
O19 N3 O21 116.8(5) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
O1 C2 C3 124.4(5) . . ?
O1 C2 C1 116.8(5) . . ?
C3 C2 C1 118.7(5) . . ?
C4 C3 C2 123.6(5) . . ?
C4 C3 H19 118.2 . . ?
C2 C3 H19 118.2 . . ?
O2 C4 C3 126.8(5) . . ?
O2 C4 C5 111.5(4) . . ?
C3 C4 C5 121.7(4) . . ?
O3 C5 C6 125.9(5) . . ?
O3 C5 C4 112.6(4) . . ?
C6 C5 C4 121.5(4) . . ?
C5 C6 C7 123.8(5) . . ?
C5 C6 H20 118.1 . . ?
C7 C6 H20 118.1 . . ?
O4 C7 C6 125.3(5) . . ?
O4 C7 C8 117.2(5) . . ?
C6 C7 C8 117.5(5) . . ?
C7 C8 H4 109.5 . . ?
C7 C8 H5 109.5 . . ?
H4 C8 H5 109.5 . . ?
C7 C8 H6 109.5 . . ?
H4 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
C10 C9 H7 109.5 . . ?
C10 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C10 C9 H9 109.5 . . ?
H7 C9 H9 109.5 . . ?
H8 C9 H9 109.5 . . ?
O5 C10 C11 125.5(4) . . ?
O5 C10 C9 116.3(5) . . ?
C11 C10 C9 118.2(5) . . ?
C12 C11 C10 123.6(5) . . ?
C12 C11 H21 118.2 . . ?
C10 C11 H21 118.2 . . ?
O6 C12 C11 125.2(5) . . ?
O6 C12 C13 112.4(4) . . ?
C11 C12 C13 122.3(4) . . ?
O7 C13 C14 125.8(4) . . ?
O7 C13 C12 113.0(4) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 C15 124.6(4) . . ?
C13 C14 H22 117.7 . . ?
C15 C14 H22 117.7 . . ?
O8 C15 C14 126.0(5) . . ?
O8 C15 C16 116.5(4) . . ?
C14 C15 C16 117.5(4) . . ?
C15 C16 H10 109.5 . . ?
C15 C16 H11 109.5 . . ?
H10 C16 H11 109.5 . . ?
C15 C16 H12 109.5 . . ?
H10 C16 H12 109.5 . . ?
H11 C16 H12 109.5 . . ?
C18 C17 H13 109.5 . . ?
C18 C17 H14 109.5 . . ?
H13 C17 H14 109.5 . . ?
C18 C17 H15 109.5 . . ?
H13 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
O9 C18 C19 124.5(4) . . ?
O9 C18 C17 116.4(4) . . ?
C19 C18 C17 119.2(4) . . ?
C20 C19 C18 124.1(5) . . ?
C20 C19 H23 117.9 . . ?
C18 C19 H23 117.9 . . ?
O10 C20 C19 125.2(5) . . ?
O10 C20 C21 112.4(4) . . ?
C19 C20 C21 122.3(4) . . ?
O11 C21 C22 125.0(5) . . ?
O11 C21 C20 112.0(4) . . ?
C22 C21 C20 123.0(5) . . ?
C21 C22 C23 123.9(5) . . ?
C21 C22 H24 118.1 . . ?
C23 C22 H24 118.1 . . ?
O12 C23 C22 125.2(5) . . ?
O12 C23 C24 115.5(5) . . ?
C22 C23 C24 119.4(5) . . ?
C23 C24 H16 109.5 . . ?
C23 C24 H17 109.5 . . ?
H16 C24 H17 109.5 . . ?
C23 C24 H18 109.5 . . ?
H16 C24 H18 109.5 . . ?
H17 C24 H18 109.5 . . ?
C25 O22 Cu3 130.9(4) . . ?
C25 O22 H22A 114.5 . . ?
Cu3 O22 H22A 114.5 . . ?
O22 C25 H25 109.5 . . ?
O22 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
O22 C25 H27 109.5 . . ?
H25 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C26 O23 Cu3 118.4(4) . . ?
C26 O23 H23A 120.8 . . ?
Cu3 O23 H23A 120.8 . . ?
O23 C26 H28 109.5 . . ?
O23 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
O23 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
C27 O24 H34 109.5 . . ?
O24 C27 H31 109.5 . . ?
O24 C27 H32 109.5 . . ?
H31 C27 H32 109.5 . . ?
O24 C27 H33 109.5 . . ?
H31 C27 H33 109.5 . . ?
H32 C27 H33 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O14 N1 O13 -4.5(8) . . . . ?
Cu1 O14 N1 O15 175.5(4) . . . . ?
Dy1 O13 N1 O14 -0.7(11) . . . . ?
Dy1 O13 N1 O15 179.3(5) . . . . ?
Dy1 O16 N2 O17 -42.6(8) . . . . ?
Dy1 O16 N2 O18 137.6(4) . . . . ?
Cu2 O17 N2 O16 8.3(7) . . . . ?
Cu2 O17 N2 O18 -172.0(4) . . . . ?
Dy1 O19 N3 O20 -73.0(8) . . . . ?
Dy1 O19 N3 O21 106.9(6) . . . . ?
Cu1 O1 C2 C3 13.8(7) . . . . ?
Cu1 O1 C2 C1 -168.7(4) . . . . ?
O1 C2 C3 C4 6.9(8) . . . . ?
C1 C2 C3 C4 -170.6(5) . . . . ?
Cu1 O2 C4 C3 -23.0(7) . . . . ?
Dy1 O2 C4 C3 -158.3(4) . . . . ?
Cu1 O2 C4 C5 160.7(3) . . . . ?
Dy1 O2 C4 C5 25.4(5) . . . . ?
C2 C3 C4 O2 -1.2(9) . . . . ?
C2 C3 C4 C5 174.8(5) . . . . ?
Cu2 O3 C5 C6 -12.0(7) . . . . ?
Dy1 O3 C5 C6 177.3(4) . . . . ?
Cu2 O3 C5 C4 168.3(3) . . . . ?
Dy1 O3 C5 C4 -2.4(6) . . . . ?
O2 C4 C5 O3 -14.5(6) . . . . ?
C3 C4 C5 O3 168.9(5) . . . . ?
O2 C4 C5 C6 165.8(5) . . . . ?
C3 C4 C5 C6 -10.8(8) . . . . ?
O3 C5 C6 C7 -0.2(9) . . . . ?
C4 C5 C6 C7 179.5(5) . . . . ?
Cu2 O4 C7 C6 8.5(8) . . . . ?
Cu2 O4 C7 C8 -169.6(4) . . . . ?
C5 C6 C7 O4 2.2(9) . . . . ?
C5 C6 C7 C8 -179.7(5) . . . . ?
Cu2 O5 C10 C11 -2.7(8) . . . . ?
Cu2 O5 C10 C9 178.0(4) . . . . ?
O5 C10 C11 C12 5.1(9) . . . . ?
C9 C10 C11 C12 -175.6(5) . . . . ?
Cu2 O6 C12 C11 -22.7(7) . . . . ?
Dy1 O6 C12 C11 -174.4(4) . . . . ?
Cu2 O6 C12 C13 153.8(3) . . . . ?
Dy1 O6 C12 C13 2.1(6) . . . . ?
C10 C11 C12 O6 8.9(9) . . . . ?
C10 C11 C12 C13 -167.2(5) . . . . ?
Cu3 O7 C13 C14 11.4(7) . . . . ?
Dy1 O7 C13 C14 177.7(4) . . . . ?
Cu3 O7 C13 C12 -165.5(3) . . . . ?
Dy1 O7 C13 C12 0.8(6) . . . . ?
O6 C12 C13 O7 -1.7(6) . . . . ?
C11 C12 C13 O7 174.9(5) . . . . ?
O6 C12 C13 C14 -178.8(5) . . . . ?
C11 C12 C13 C14 -2.2(8) . . . . ?
O7 C13 C14 C15 -6.8(9) . . . . ?
C12 C13 C14 C15 169.9(5) . . . . ?
Cu3 O8 C15 C14 0.6(8) . . . . ?
Cu3 O8 C15 C16 180.0(4) . . . . ?
C13 C14 C15 O8 0.0(9) . . . . ?
C13 C14 C15 C16 -179.3(5) . . . . ?
Cu3 O9 C18 C19 -2.3(7) . . . . ?
Cu3 O9 C18 C17 177.9(3) . . . . ?
O9 C18 C19 C20 -13.6(9) . . . . ?
C17 C18 C19 C20 166.1(5) . . . . ?
Cu3 O10 C20 C19 26.3(7) . . . . ?
Dy1 O10 C20 C19 -174.8(4) . . . . ?
Cu3 O10 C20 C21 -155.8(3) . . . . ?
Dy1 O10 C20 C21 3.1(6) . . . . ?
C18 C19 C20 O10 -0.4(9) . . . . ?
C18 C19 C20 C21 -178.1(5) . . . . ?
Cu1 O11 C21 C22 16.2(8) . . . . ?
Dy1 O11 C21 C22 176.2(4) . . . . ?
Cu1 O11 C21 C20 -164.6(3) . . . . ?
Dy1 O11 C21 C20 -4.5(6) . . . . ?
O10 C20 C21 O11 0.9(6) . . . . ?
C19 C20 C21 O11 178.9(5) . . . . ?
O10 C20 C21 C22 -179.8(5) . . . . ?
C19 C20 C21 C22 -1.8(8) . . . . ?
O11 C21 C22 C23 0.6(9) . . . . ?
C20 C21 C22 C23 -178.6(5) . . . . ?
Cu1 O12 C23 C22 -1.3(8) . . . . ?
Cu1 O12 C23 C24 178.4(4) . . . . ?
C21 C22 C23 O12 -8.9(9) . . . . ?
C21 C22 C23 C24 171.4(5) . . . . ?

_refine_diff_density_max         6.271
_refine_diff_density_min         -4.831
_refine_diff_density_rms         0.303



