#------------------------------------------------------------------------------
#$Date: 2023-02-20 12:01:18 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712297.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_7712297
loop_
_publ_author_name
'Shiga, Takuya'
'Miyamoto, Haruka'
'Okamoto, Yukiko'
'Oshio, Hiroki'
'Mihara, Nozomi'
'Nihei, Masayuki'
_publ_section_title
;
 Tetranuclear [Cu₃Ln] complexes derived from a tetraketone-type
 ligand.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03892g
_journal_year                    2023
_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
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.0390(10)
_cell_angle_beta                 91.7730(10)
_cell_angle_gamma                105.8840(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9231(6)
_cell_length_b                   11.5750(10)
_cell_length_c                   22.3077(18)
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.67
_cell_volume                     1962.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1627
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11429
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.830
_exptl_absorpt_coefficient_mu    3.578
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         6.271
_refine_diff_density_min         -4.831
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1326P)²+7.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8285
_reflns_number_total             8616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03892g2.cif
_cod_data_source_block           Comp3_Cu3Dy-L1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7712297
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.739
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
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 . . .
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'
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_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_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) . . . . ?
