#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705815.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705815
loop_
_publ_author_name
'Dermitzaki, Despina'
'Raptopoulou, Catherine P.'
'Psycharis, Vassilis'
'Escuer, Albert'
'Perlepes, Spyros P.'
'Mayans, Julia'
'Stamatatos, Theocharis C.'
_publ_section_title
;
 Further synthetic investigation of the general lanthanoid(iii)
 [Ln(iii)]/copper(ii)/pyridine-2,6-dimethanol/carboxylate reaction system:
 {CuLn} coordination clusters (Ln = Dy, Tb, Ho) and their yttrium(iii)
 analogue.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              240
_journal_page_last               251
_journal_paper_doi               10.1039/d0dt03582c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C60 H100 Cu5 N6 O32 Y4'
_chemical_formula_weight         2090.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                109.848(4)
_cell_angle_beta                 103.739(4)
_cell_angle_gamma                102.604(4)
_cell_formula_units_Z            1
_cell_length_a                   11.8882(16)
_cell_length_b                   13.9025(19)
_cell_length_c                   14.6268(19)
_cell_measurement_reflns_used    23682
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.03
_cell_volume                     2087.3(5)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37354
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.010
_exptl_absorpt_coefficient_mu    4.073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1059
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+1.2328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7043
_reflns_number_total             9087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03582c2.cif
_cod_data_source_block           COMPOUND2
_cod_depositor_comments
'Adding full bibliography for 7705813--7705815.cif.'
_cod_database_code               7705815
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343669
