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#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/10/7701080.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_7701080
loop_
_publ_author_name
'Maity, Souvik'
'Mondal, Arpan'
'Konar, Sanjit'
'Ghosh, Ashutosh'
_publ_section_title
;
 The role of 3d-4f exchange interaction in SMM behaviour and magnetic
 refrigeration of carbonato bridged CuLn (Ln = Dy, Tb and Gd) complexes of
 an unsymmetrical N₂O₄ donor ligand.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15170
_journal_page_last               15183
_journal_paper_doi               10.1039/c9dt02627d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H52 Cu2 Dy2 N6 O22'
_chemical_formula_sum            'C44 H52 Cu2 Dy2 N6 O22'
_chemical_formula_weight         1469.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-22
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2019-08-10 deposited with the CCDC.    2019-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.0800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1416(8)
_cell_length_b                   12.3829(7)
_cell_length_c                   14.3320(9)
_cell_measurement_reflns_used    39641
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.963
_cell_measurement_theta_min      2.580
_cell_volume                     2508.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39641
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.963
_diffrn_reflns_theta_min         2.580
_exptl_absorpt_coefficient_mu    3.870
_exptl_absorpt_correction_T_max  0.230
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.714
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²+19.4051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3800
_reflns_number_total             5392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02627d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7701077--7701080.cif.
;
_cod_database_code               7701080
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Dy(H) groups
2. Restrained distances
 C19B-C20
 1.59 with sigma of 0.02
 O8-H8
 0.85 with sigma of 0.01
 Cu1-H8
 2.945074 with sigma of 0.02
 C22-H8
 1.850517 with sigma of 0.02
3. Rigid bond restraints
 C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C18A \\sim C18B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C19B \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C20) \\sim Ueq: with sigma of 0.06 and sigma for terminal atoms of 0.12
5. Rigid body (RIGU) restrains
 O3, C18B, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C19B, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C18)=
 Sof(H18F)=Sof(H18G)=Sof(H18H)=1-FVAR(1)
 Sof(C19B)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(H18E)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C18B(H18A,H18B), C19B(H19A,H19B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15)
7.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C18A(H18C,H18D,
 H18E), C18(H18F,H18G,H18H)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7233(7) 0.3260(8) 0.5509(7) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.6946(8) 0.2830(10) 0.4641(7) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.7588(9) 0.2529(11) 0.3979(9) 0.084(4) Uani 1 1 d . . . . .
H3 H 0.738026 0.223759 0.341003 0.100 Uiso 1 1 calc R U . . .
C4 C 0.8535(10) 0.2670(14) 0.4182(11) 0.104(5) Uani 1 1 d . . . . .
H4 H 0.897392 0.247419 0.374565 0.124 Uiso 1 1 calc R U . . .
C5 C 0.8836(9) 0.3092(14) 0.5011(10) 0.096(4) Uani 1 1 d . . . . .
H5 H 0.948189 0.317482 0.513761 0.115 Uiso 1 1 calc R U . . .
C6 C 0.8194(8) 0.3406(10) 0.5682(8) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.8589(8) 0.3878(11) 0.6524(9) 0.076(3) Uani 1 1 d . . . . .
H7 H 0.924660 0.390635 0.657016 0.092 Uiso 1 1 calc R U . . .
C8 C 0.8751(10) 0.4772(15) 0.7973(10) 0.104(5) Uani 1 1 d . . . . .
H8A H 0.937587 0.445025 0.796970 0.125 Uiso 1 1 calc R U . . .
H8B H 0.881944 0.553306 0.782997 0.125 Uiso 1 1 calc R U . . .
C9 C 0.8412(11) 0.4680(16) 0.8872(10) 0.107(5) Uani 1 1 d . . . . .
H9A H 0.892233 0.489204 0.930351 0.129 Uiso 1 1 calc R U . . .
H9B H 0.829329 0.391977 0.898009 0.129 Uiso 1 1 calc R U . . .
C10 C 0.7591(11) 0.5252(15) 0.9131(10) 0.111(5) Uani 1 1 d . . . . .
H10A H 0.772751 0.601838 0.909799 0.133 Uiso 1 1 calc R U . . .
H10B H 0.747774 0.508426 0.977877 0.133 Uiso 1 1 calc R U . . .
C11 C 0.5932(10) 0.5381(11) 0.8916(8) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.599838 0.569427 0.950429 0.095 Uiso 1 1 calc R U . . .
C12 C 0.4972(9) 0.5347(10) 0.8523(7) 0.072(3) Uani 1 1 d . . . . .
C13 C 0.4290(11) 0.5931(13) 0.9001(9) 0.092(4) Uani 1 1 d . . . . .
H13 H 0.446891 0.629088 0.954897 0.110 Uiso 1 1 calc R U . . .
C14 C 0.3374(11) 0.5984(13) 0.8681(10) 0.098(5) Uani 1 1 d . . . . .
H14 H 0.292454 0.633886 0.902612 0.117 Uiso 1 1 calc R U . . .
C15 C 0.3119(9) 0.5506(11) 0.7841(9) 0.084(4) Uani 1 1 d . . . . .
H15 H 0.249766 0.556060 0.761089 0.101 Uiso 1 1 calc R U . . .
C16 C 0.3771(7) 0.4948(9) 0.7337(8) 0.064(3) Uani 1 1 d . . . . .
C17 C 0.4713(7) 0.4827(9) 0.7688(7) 0.058(3) Uani 1 1 d . . . . .
C18B C 0.569(4) 0.181(4) 0.386(3) 0.081(9) Uani 0.44(2) 1 d . U P A 2
H18A H 0.621033 0.130038 0.382784 0.097 Uiso 0.44(2) 1 calc R U P A 2
H18B H 0.513808 0.144648 0.408340 0.097 Uiso 0.44(2) 1 calc R U P A 2
C19B C 0.263(2) 0.467(3) 0.606(3) 0.076(8) Uani 0.56(2) 1 d D U P A 1
H19A H 0.262856 0.455877 0.538648 0.091 Uiso 0.56(2) 1 calc R U P A 1
H19B H 0.241975 0.540047 0.617701 0.091 Uiso 0.56(2) 1 calc R U P A 1
C20 C 0.197(2) 0.384(2) 0.652(3) 0.132(14) Uani 0.56(2) 1 d D U P A 1
H20A H 0.139747 0.376401 0.614034 0.199 Uiso 0.56(2) 1 calc R U P A 1
H20B H 0.181651 0.409009 0.712815 0.199 Uiso 0.56(2) 1 calc R U P A 1
H20C H 0.228269 0.315465 0.656872 0.199 Uiso 0.56(2) 1 calc R U P A 1
C21 C 0.6208(7) 0.6070(10) 0.5896(7) 0.062(3) Uani 1 1 d . . . . .
C22 C 0.6263(11) 0.2288(17) 0.8701(11) 0.124(6) Uani 1 1 d D . . . .
H22A H 0.565777 0.210681 0.841882 0.186 Uiso 1 1 calc R U . . .
H22B H 0.618775 0.285495 0.914881 0.186 Uiso 1 1 calc R U . . .
H22C H 0.652872 0.166323 0.900860 0.186 Uiso 1 1 calc R U . . .
Cu1 Cu 0.67354(9) 0.43325(11) 0.73007(8) 0.0601(3) Uani 1 1 d D . . . .
Dy1 Dy 0.49594(3) 0.36230(4) 0.57127(3) 0.05279(18) Uani 1 1 d . . . . .
H8 H 0.735(3) 0.222(4) 0.803(6) 0.079 Uiso 1 1 d D U . . .
N1 N 0.8158(6) 0.4267(8) 0.7221(7) 0.067(2) Uani 1 1 d . . . . .
N2 N 0.6697(7) 0.5043(8) 0.8573(6) 0.073(3) Uani 1 1 d . . . . .
N3 N 0.4370(7) 0.1514(10) 0.6390(9) 0.084(3) Uani 1 1 d . . . . .
O1 O 0.6570(4) 0.3497(5) 0.6097(4) 0.0536(16) Uani 1 1 d . . . . .
O2 O 0.5300(5) 0.4223(6) 0.7224(5) 0.0606(17) Uani 1 1 d . . . . .
O3 O 0.5971(5) 0.2803(7) 0.4490(5) 0.072(2) Uani 1 1 d . . . . .
O4 O 0.3592(5) 0.4495(7) 0.6474(5) 0.0677(19) Uani 1 1 d . . . . .
O5 O 0.6726(5) 0.5870(7) 0.6616(5) 0.069(2) Uani 1 1 d . . . . .
O6 O 0.5572(5) 0.5385(6) 0.5565(5) 0.0615(18) Uani 1 1 d . . . . .
O7 O 0.6259(5) 0.6922(6) 0.5397(5) 0.0676(19) Uani 1 1 d . . . . .
O8 O 0.6863(6) 0.2632(8) 0.8017(6) 0.086(2) Uani 1 1 d D . . . .
O9 O 0.5047(6) 0.1646(8) 0.5870(8) 0.102(3) Uani 1 1 d . . . . .
O10 O 0.3990(7) 0.2336(8) 0.6653(7) 0.093(3) Uani 1 1 d . . . . .
O11 O 0.4096(7) 0.0611(9) 0.6595(11) 0.148(6) Uani 1 1 d . . . . .
C23 C 0.550(3) 0.233(3) 0.299(3) 0.107(13) Uani 0.44(2) 1 d . . P A 2
H23A H 0.544238 0.179116 0.250988 0.161 Uiso 0.44(2) 1 calc R U P A 2
H23B H 0.601522 0.280610 0.285967 0.161 Uiso 0.44(2) 1 calc R U P A 2
H23C H 0.492643 0.273051 0.301954 0.161 Uiso 0.44(2) 1 calc R U P A 2
C18A C 0.556(3) 0.231(2) 0.366(2) 0.075(8) Uani 0.56(2) 1 d . U P A 1
H18C H 0.569894 0.273730 0.312963 0.112 Uiso 0.56(2) 1 calc R U P A 1
H18D H 0.489092 0.224872 0.371991 0.112 Uiso 0.56(2) 1 calc R U P A 1
H18E H 0.582833 0.159770 0.359329 0.112 Uiso 0.56(2) 1 calc R U P A 1
C18 C 0.260(3) 0.418(4) 0.619(4) 0.083(10) Uani 0.44(2) 1 d . U P A 2
H18F H 0.239581 0.359898 0.658254 0.125 Uiso 0.44(2) 1 calc R U P A 2
H18G H 0.257871 0.394014 0.555128 0.125 Uiso 0.44(2) 1 calc R U P A 2
H18H H 0.218647 0.478536 0.625387 0.125 Uiso 0.44(2) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 117.4(9) . .
O1 C1 C2 117.6(9) . .
O1 C1 C6 125.0(10) . .
C3 C2 C1 122.2(11) . .
C3 C2 O3 124.0(10) . .
O3 C2 C1 113.7(9) . .
C2 C3 H3 120.7 . .
C4 C3 C2 118.6(12) . .
C4 C3 H3 120.7 . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.7(12) . .
C5 C4 H4 119.7 . .
C4 C5 H5 119.4 . .
C4 C5 C6 121.2(12) . .
C6 C5 H5 119.4 . .
C1 C6 C5 119.8(11) . .
C1 C6 C7 123.6(10) . .
C5 C6 C7 116.6(11) . .
C6 C7 H7 115.6 . .
N1 C7 C6 128.7(10) . .
N1 C7 H7 115.6 . .
H8A C8 H8B 107.4 . .
C9 C8 H8A 108.4 . .
C9 C8 H8B 108.4 . .
C9 C8 N1 115.7(13) . .
N1 C8 H8A 108.4 . .
N1 C8 H8B 108.4 . .
C8 C9 H9A 107.1 . .
C8 C9 H9B 107.1 . .
C8 C9 C10 120.8(15) . .
H9A C9 H9B 106.8 . .
C10 C9 H9A 107.1 . .
C10 C9 H9B 107.1 . .
C9 C10 H10A 108.0 . .
C9 C10 H10B 108.0 . .
C9 C10 N2 117.2(12) . .
H10A C10 H10B 107.2 . .
N2 C10 H10A 108.0 . .
N2 C10 H10B 108.0 . .
C12 C11 H11 115.2 . .
N2 C11 H11 115.2 . .
N2 C11 C12 129.6(10) . .
C13 C12 C11 116.5(12) . .
C17 C12 C11 123.9(10) . .
C17 C12 C13 119.5(12) . .
C12 C13 H13 119.2 . .
C14 C13 C12 121.6(13) . .
C14 C13 H13 119.2 . .
C13 C14 H14 120.3 . .
C13 C14 C15 119.3(12) . .
C15 C14 H14 120.3 . .
C14 C15 H15 119.5 . .
C16 C15 C14 121.0(12) . .
C16 C15 H15 119.5 . .
C15 C16 C17 120.4(12) . .
O4 C16 C15 124.9(11) . .
O4 C16 C17 114.6(9) . .
C12 C17 C16 118.0(10) . .
O2 C17 C12 123.0(10) . .
O2 C17 C16 119.0(10) . .
H18A C18B H18B 109.4 . .
O3 C18B H18A 111.6 . .
O3 C18B H18B 111.6 . .
C23 C18B H18A 111.6 . .
C23 C18B H18B 111.6 . .
C23 C18B O3 101(3) . .
H19A C19B H19B 108.6 . .
C20 C19B H19A 110.3 . .
C20 C19B H19B 110.4 . .
O4 C19B H19A 110.3 . .
O4 C19B H19B 110.4 . .
O4 C19B C20 107(2) . .
C19B C20 H20A 109.5 . .
C19B C20 H20B 109.5 . .
C19B C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O5 C21 Dy1 176.5(9) . 3_666
O5 C21 O6 122.4(11) . .
O5 C21 O7 125.0(10) . .
O6 C21 Dy1 54.3(5) . 3_666
O7 C21 Dy1 58.2(5) . 3_666
O7 C21 O6 112.5(9) . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O8 C22 H22A 109.5 . .
O8 C22 H22B 109.5 . .
O8 C22 H22C 109.5 . .
N1 Cu1 N2 97.3(4) . .
N1 Cu1 O2 171.2(3) . .
N1 Cu1 O5 90.0(3) . .
N1 Cu1 O8 85.8(3) . .
N2 Cu1 O2 91.1(4) . .
N2 Cu1 O5 91.5(4) . .
N2 Cu1 O8 90.0(4) . .
O1 Cu1 N1 90.9(3) . .
O1 Cu1 N2 170.3(4) . .
O1 Cu1 O2 80.5(3) . .
O1 Cu1 O5 93.7(3) . .
O1 Cu1 O8 85.4(3) . .
O2 Cu1 O5 92.6(3) . .
O2 Cu1 O8 91.4(3) . .
O5 Cu1 O8 175.7(3) . .
O1 Dy1 O3 64.0(2) . .
O1 Dy1 O4 133.7(2) . .
O1 Dy1 O6 74.0(2) . .
O1 Dy1 O7 144.2(2) . 3_666
O1 Dy1 O9 82.3(3) . .
O1 Dy1 O10 112.2(3) . .
O2 Dy1 O1 68.5(2) . .
O2 Dy1 O3 132.4(2) . .
O2 Dy1 O4 65.9(2) . .
O2 Dy1 O6 74.0(2) . .
O2 Dy1 O7 145.8(3) . 3_666
O2 Dy1 O9 103.0(3) . .
O2 Dy1 O10 78.6(3) . .
O3 Dy1 O10 116.8(3) . .
O4 Dy1 O3 161.2(2) . .
O4 Dy1 O10 66.2(3) . .
O6 Dy1 O1 120.7(2) 3_666 .
O6 Dy1 O2 128.3(3) 3_666 .
O6 Dy1 O3 95.2(3) . .
O6 Dy1 O3 80.8(3) 3_666 .
O6 Dy1 O4 86.1(3) . .
O6 Dy1 O4 83.2(3) 3_666 .
O6 Dy1 O6 63.1(3) 3_666 .
O6 Dy1 O7 117.3(2) . 3_666
O6 Dy1 O7 54.4(2) 3_666 3_666
O6 Dy1 O9 155.6(3) . .
O6 Dy1 O9 128.0(3) 3_666 .
O6 Dy1 O10 147.1(3) . .
O6 Dy1 O10 126.3(3) 3_666 .
O7 Dy1 O3 80.7(3) 3_666 .
O7 Dy1 O4 82.1(3) 3_666 .
O7 Dy1 O9 79.2(3) 3_666 .
O7 Dy1 O10 77.6(3) 3_666 .
O9 Dy1 O3 68.6(3) . .
O9 Dy1 O4 115.3(3) . .
O9 Dy1 O10 49.4(3) . .
C7 N1 C8 116.9(10) . .
C7 N1 Cu1 124.1(7) . .
C8 N1 Cu1 118.8(9) . .
C10 N2 Cu1 120.5(9) . .
C11 N2 C10 116.8(10) . .
C11 N2 Cu1 122.6(8) . .
O10 N3 O9 115.7(11) . .
O10 N3 O11 122.8(12) . .
O11 N3 O9 121.5(13) . .
C1 O1 Cu1 126.8(6) . .
C1 O1 Dy1 125.2(6) . .
Cu1 O1 Dy1 104.4(3) . .
C17 O2 Cu1 125.6(7) . .
C17 O2 Dy1 122.7(6) . .
Cu1 O2 Dy1 104.1(3) . .
C2 O3 C18B 110(2) . .
C2 O3 Dy1 118.0(6) . .
C2 O3 C18A 120.3(17) . .
C18B O3 Dy1 125(2) . .
C18A O3 Dy1 121.7(16) . .
C16 O4 C19B 116.1(19) . .
C16 O4 Dy1 116.7(6) . .
C16 O4 C18 119(2) . .
C19B O4 Dy1 126.9(18) . .
C18 O4 Dy1 120(2) . .
C21 O5 Cu1 122.7(7) . .
C21 O6 Dy1 98.2(6) . 3_666
C21 O6 Dy1 144.5(7) . .
Dy1 O6 Dy1 116.9(3) 3_666 .
C21 O7 Dy1 94.9(6) . 3_666
C22 O8 Cu1 123.1(9) . .
C22 O8 H8 108(2) . .
Cu1 O8 H8 126(2) . .
N3 O9 Dy1 98.6(8) . .
N3 O10 Dy1 96.2(7) . .
C18B C23 H23A 109.5 . .
C18B C23 H23B 109.5 . .
C18B C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O3 C18A H18C 109.5 . .
O3 C18A H18D 109.5 . .
O3 C18A H18E 109.5 . .
H18C C18A H18D 109.5 . .
H18C C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
O4 C18 H18F 109.5 . .
O4 C18 H18G 109.5 . .
O4 C18 H18H 109.5 . .
H18F C18 H18G 109.5 . .
H18F C18 H18H 109.5 . .
H18G C18 H18H 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.400(15) .
C1 C6 1.385(14) .
C1 O1 1.316(11) .
C2 C3 1.387(15) .
C2 O3 1.387(13) .
C3 H3 0.9300 .
C3 C4 1.371(19) .
C4 H4 0.9300 .
C4 C5 1.35(2) .
C5 H5 0.9300 .
C5 C6 1.402(16) .
C6 C7 1.436(17) .
C7 H7 0.9300 .
C7 N1 1.284(15) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.395(19) .
C8 N1 1.479(14) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.42(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 N2 1.493(16) .
C11 H11 0.9300 .
C11 C12 1.451(17) .
C11 N2 1.276(15) .
C12 C13 1.403(16) .
C12 C17 1.397(16) .
C13 H13 0.9300 .
C13 C14 1.36(2) .
C14 H14 0.9300 .
C14 C15 1.38(2) .
C15 H15 0.9300 .
C15 C16 1.377(15) .
C16 C17 1.415(14) .
C16 O4 1.374(13) .
C17 O2 1.315(12) .
C18B H18A 0.9700 .
C18B H18B 0.9700 .
C18B O3 1.56(4) .
C18B C23 1.42(6) .
C19B H19A 0.9700 .
C19B H19B 0.9700 .
C19B C20 1.553(18) .
C19B O4 1.48(4) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 Dy1 2.813(10) 3_666
C21 O5 1.268(12) .
C21 O6 1.312(12) .
C21 O7 1.279(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C22 O8 1.387(16) .
Cu1 N1 2.021(9) .
Cu1 N2 2.028(9) .
Cu1 O1 2.018(6) .
Cu1 O2 2.034(7) .
Cu1 O5 2.141(8) .
Cu1 O8 2.346(9) .
Dy1 O1 2.330(6) .
Dy1 O2 2.324(7) .
Dy1 O3 2.516(7) .
Dy1 O4 2.499(7) .
Dy1 O6 2.308(7) 3_666
Dy1 O6 2.360(7) .
Dy1 O7 2.399(7) 3_666
Dy1 O9 2.461(10) .
Dy1 O10 2.524(8) .
N3 O9 1.245(13) .
N3 O10 1.218(13) .
N3 O11 1.223(13) .
O3 C18A 1.44(3) .
O4 C18 1.50(5) .
O8 H8 0.855(10) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C18A H18C 0.9600 .
C18A H18D 0.9600 .
C18A H18E 0.9600 .
C18 H18F 0.9600 .
C18 H18G 0.9600 .
C18 H18H 0.9600 .
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_4
C1 C2 C3 C4 -1(2) . .
C1 C2 O3 C18B -148(2) . .
C1 C2 O3 Dy1 4.1(12) . .
C1 C2 O3 C18A -175.0(17) . .
C1 C6 C7 N1 -3(2) . .
C2 C1 C6 C5 -2.2(17) . .
C2 C1 C6 C7 177.4(11) . .
C2 C1 O1 Cu1 -169.7(7) . .
C2 C1 O1 Dy1 -14.2(12) . .
C2 C3 C4 C5 0(2) . .
C3 C2 O3 C18B 36(2) . .
C3 C2 O3 Dy1 -171.9(10) . .
C3 C2 O3 C18A 9(2) . .
C3 C4 C5 C6 -1(3) . .
C4 C5 C6 C1 2(2) . .
C4 C5 C6 C7 -177.9(15) . .
C5 C6 C7 N1 177.0(14) . .
C6 C1 C2 C3 1.7(17) . .
C6 C1 C2 O3 -174.3(10) . .
C6 C1 O1 Cu1 10.1(14) . .
C6 C1 O1 Dy1 165.5(8) . .
C6 C7 N1 C8 -176.0(13) . .
C6 C7 N1 Cu1 -1.0(19) . .
C8 C9 C10 N2 58(2) . .
C9 C8 N1 C7 -148.0(15) . .
C9 C8 N1 Cu1 36.7(19) . .
C9 C10 N2 C11 166.2(15) . .
C9 C10 N2 Cu1 -17(2) . .
C11 C12 C13 C14 178.0(14) . .
C11 C12 C17 C16 -173.8(11) . .
C11 C12 C17 O2 7.1(18) . .
C12 C11 N2 C10 176.6(14) . .
C12 C11 N2 Cu1 0(2) . .
C12 C13 C14 C15 -4(2) . .
C12 C17 O2 Cu1 -23.8(14) . .
C12 C17 O2 Dy1 -168.4(8) . .
C13 C12 C17 C16 2.5(17) . .
C13 C12 C17 O2 -176.7(11) . .
C13 C14 C15 C16 2(2) . .
C14 C15 C16 C17 2.0(19) . .
C14 C15 C16 O4 -176.5(12) . .
C15 C16 C17 C12 -4.2(16) . .
C15 C16 C17 O2 175.0(10) . .
C15 C16 O4 C19B 2.5(18) . .
C15 C16 O4 Dy1 176.8(9) . .
C15 C16 O4 C18 -25(2) . .
C16 C17 O2 Cu1 157.1(7) . .
C16 C17 O2 Dy1 12.5(12) . .
C17 C12 C13 C14 2(2) . .
C17 C16 O4 C19B -176.0(13) . .
C17 C16 O4 Dy1 -1.8(11) . .
C17 C16 O4 C18 156(2) . .
C20 C19B O4 C16 -80(3) . .
C20 C19B O4 Dy1 106(2) . .
Dy1 C21 O6 Dy1 171.7(12) 3_666 .
N1 C8 C9 C10 -70(2) . .
N2 C11 C12 C13 -170.5(14) . .
N2 C11 C12 C17 6(2) . .
O1 C1 C2 C3 -178.5(11) . .
O1 C1 C2 O3 5.5(14) . .
O1 C1 C6 C5 178.1(11) . .
O1 C1 C6 C7 -2.3(18) . .
O3 C2 C3 C4 174.9(13) . .
O4 C16 C17 C12 174.5(9) . .
O4 C16 C17 O2 -6.4(14) . .
O5 C21 O6 Dy1 -178.5(9) . 3_666
O5 C21 O6 Dy1 -6.8(18) . .
O5 C21 O7 Dy1 178.4(10) . 3_666
O6 C21 O5 Cu1 6.6(14) . .
O6 C21 O7 Dy1 0.6(9) . 3_666
O7 C21 O5 Cu1 -171.0(8) . .
O7 C21 O6 Dy1 -0.6(9) . 3_666
O7 C21 O6 Dy1 171.1(8) . .
O9 N3 O10 Dy1 4.0(13) . .
O10 N3 O9 Dy1 -4.1(13) . .
O11 N3 O9 Dy1 173.8(12) . .
O11 N3 O10 Dy1 -173.9(13) . .
C23 C18B O3 C2 -104(3) . .
C23 C18B O3 Dy1 107(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342506
