#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:43:49 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060015.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_7060015
loop_
_publ_author_name
'Wang, Wen-Min'
'Xue, Cai-Long'
'Jing, Ru-Yi'
'Ma, Xin'
'Yang, Lu-Na'
'Luo, Shu-Chang'
'Wu, Zhi-Lei'
_publ_section_title
;
 Two hexanuclear lanthanide Ln6III clusters featuring remarkable
 magnetocaloric effect and slow magnetic relaxation behavior
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18025
_journal_page_last               18030
_journal_paper_doi               10.1039/D0NJ03442H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C62 H78 Dy6 N8 O32, 3[C2H3N], 2[CH4O]'
_chemical_formula_sum            'C70 H95 Dy6 N11 O34'
_chemical_formula_weight         2609.58
_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_date             2020-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                91.697(3)
_cell_angle_beta                 114.999(2)
_cell_angle_gamma                116.737(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2565(6)
_cell_length_b                   14.3411(7)
_cell_length_c                   14.4407(7)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.61
_cell_volume                     2300.0(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0506
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38431
_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         26.019
_diffrn_reflns_theta_min         2.607
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.885
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7030.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       block
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9035
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0404
_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)+(0.0562P)²+3.9929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6917
_reflns_number_total             9035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03442h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7060014--7060015.cif.'
_cod_original_cell_volume        2299.99(19)
_cod_database_code               7060015
_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.
;
_shelx_estimated_absorpt_t_max   0.548
_shelx_estimated_absorpt_t_min   0.304
_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 O(H) groups
2. Restrained distances
 O13-H13
 0.87 with sigma of 0.01
 O14-O16A
 2 with sigma of 0.02
 H12_$1-O14
 2.2 with sigma of 0.02
 O11-H11
 0.85 with sigma of 0.02
 O9-H11
 2.3 with sigma of 0.02
 C31-H13
 1.91498 with sigma of 0.02
 Dy3-H13
 2.999742 with sigma of 0.02
 O14-N4 \\sim N4-O15
 with sigma of 0.02
 O16B-N4 \\sim N4-O14
 with sigma of 0.02
 O16B-N4 \\sim N4-O15
 with sigma of 0.02
 O16B-N4 \\sim N4-O16A
 with sigma of 0.02
3. Rigid bond restraints
 N4, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O16B, N4, O14, O15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O16B, N4, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O14, N4, O16A, O16B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N4 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N4 \\sim O15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16B) = Uanis(O16A)
5. Others
 Sof(O16B)=1-FVAR(1)
 Sof(O16A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C28(H28), C12(H12A), C11(H11A), C10(H10), C18(H18), C23(H23),
 C8(H8), C5(H5)
6.c Fitted hexagon refined as free rotating group:
 C14(C13,C12,C11,C10,C9)
6.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C25(H25A,H25B,
 H25C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C15(H15A,
 H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Dy1 Dy 0.62390(3) 0.29769(3) 0.73977(3) 0.05013(10) Uani 1 1 d . . . . .
Dy2 Dy 0.35810(3) 0.31464(3) 0.59922(3) 0.04924(10) Uani 1 1 d . . . . .
Dy3 Dy 0.34520(3) 0.46137(3) 0.37208(3) 0.05003(10) Uani 1 1 d D . . . .
O6 O 0.2157(4) 0.3677(4) 0.5781(4) 0.0580(13) Uani 1 1 d . . . . .
O10 O 0.7983(5) 0.2877(4) 0.8105(4) 0.0586(12) Uani 1 1 d . . . . .
O1 O 0.2475(4) 0.5268(4) 0.2413(4) 0.0535(12) Uani 1 1 d . . . . .
O2 O 0.2582(4) 0.2955(4) 0.4171(4) 0.0509(11) Uani 1 1 d . . . . .
O3 O 0.4110(4) 0.1839(4) 0.6484(4) 0.0492(11) Uani 1 1 d . . . . .
O5 O 0.2841(4) 0.2503(4) 0.7147(4) 0.0563(12) Uani 1 1 d . . . . .
O13 O 0.2388(4) 0.5008(4) 0.4478(4) 0.0562(12) Uani 1 1 d D . . . .
H13 H 0.222(5) 0.465(5) 0.492(4) 0.084 Uiso 1 1 d DR . . . .
O9 O 0.6095(4) 0.1910(4) 0.6051(4) 0.0602(13) Uani 1 1 d D . . . .
O14 O 0.3381(5) 0.3494(5) 0.2504(5) 0.0699(14) Uani 1 1 d D U . . .
O0AA O 0.5402(4) 0.1231(4) 0.7896(4) 0.0609(13) Uani 1 1 d . . . . .
N1 N 0.1236(5) 0.3291(5) 0.2503(5) 0.0507(13) Uani 1 1 d . . . . .
O8 O 0.6999(5) 0.3502(4) 0.9222(4) 0.0604(13) Uani 1 1 d . . . . .
O7 O 0.5329(4) 0.3969(4) 0.7731(4) 0.0556(12) Uani 1 1 d . . . . .
O11 O 0.5324(4) 0.3497(4) 0.5859(4) 0.0496(11) Uani 1 1 d D . . . .
N2 N 0.0984(5) 0.1291(5) 0.3905(5) 0.0561(15) Uani 1 1 d . . . . .
C16 C 0.1595(8) 0.1521(8) 0.7860(7) 0.070(2) Uani 1 1 d . . . . .
H16A H 0.191736 0.104098 0.787868 0.106 Uiso 1 1 calc GR . . . .
H16B H 0.071834 0.108369 0.754975 0.106 Uiso 1 1 calc GR . . . .
H16C H 0.194791 0.194716 0.858389 0.106 Uiso 1 1 calc GR . . . .
C17 C 0.1900(7) 0.2265(6) 0.7203(6) 0.0562(17) Uani 1 1 d . . . . .
N3 N 0.1833(5) 0.1318(5) 0.4890(5) 0.0529(14) Uani 1 1 d . . . . .
C3 C -0.0602(7) 0.2777(8) 0.0926(7) 0.073(2) Uani 1 1 d . . . . .
H3 H -0.104540 0.295713 0.033219 0.088 Uiso 1 1 calc R . . . .
C19 C 0.1297(7) 0.3337(7) 0.6008(8) 0.066(2) Uani 1 1 d . . . . .
C30 C 0.9696(9) 0.2743(10) 0.8530(9) 0.097(3) Uani 1 1 d . . . . .
H30A H 1.012770 0.343957 0.905628 0.145 Uiso 1 1 calc GR . . . .
H30B H 1.014292 0.277439 0.815833 0.145 Uiso 1 1 calc GR . . . .
H30C H 0.961991 0.216438 0.888745 0.145 Uiso 1 1 calc GR . . . .
C7 C 0.1471(6) 0.2170(6) 0.3641(6) 0.0498(16) Uani 1 1 d . . . . .
C2 C 0.0616(6) 0.3542(6) 0.1653(6) 0.0561(17) Uani 1 1 d . . . . .
O12 O 0.4471(4) 0.4882(4) 0.5661(4) 0.0495(11) Uani 1 1 d . . . . .
C4 C -0.1131(7) 0.1790(8) 0.1079(8) 0.081(3) Uani 1 1 d . . . . .
H4 H -0.194347 0.126537 0.058542 0.098 Uiso 1 1 calc R . . . .
C31 C 0.1550(9) 0.5384(9) 0.4043(9) 0.080(3) Uani 1 1 d D . . . .
H31A H 0.075617 0.477314 0.352728 0.121 Uiso 1 1 calc GR . . . .
H31B H 0.183115 0.593740 0.369042 0.121 Uiso 1 1 calc GR . . . .
H31C H 0.149391 0.569709 0.461674 0.121 Uiso 1 1 calc GR . . . .
C27 C 0.6773(7) 0.1668(7) 0.5903(6) 0.0590(18) Uani 1 1 d . . . . .
C28 C 0.7926(7) 0.1951(7) 0.6693(7) 0.0616(19) Uani 1 1 d . . . . .
H28 H 0.837553 0.174156 0.649814 0.074 Uiso 1 1 calc R . . . .
C29 C 0.8461(7) 0.2516(7) 0.7740(7) 0.0617(19) Uani 1 1 d . . . . .
C25 C 0.7788(9) 0.4274(9) 1.1034(8) 0.085(3) Uani 1 1 d . . . . .
H25A H 0.743861 0.359607 1.122094 0.128 Uiso 1 1 calc GR . . . .
H25B H 0.782215 0.484792 1.145637 0.128 Uiso 1 1 calc GR . . . .
H25C H 0.860245 0.448178 1.117995 0.128 Uiso 1 1 calc GR . . . .
C14 C 0.3502(3) 0.0857(3) 0.6611(4) 0.0534(17) Uani 1 1 d . . . . .
C13 C 0.4186(3) 0.0542(3) 0.7396(3) 0.0512(16) Uani 1 1 d G . . . .
C12 C 0.3628(4) -0.0450(4) 0.7592(4) 0.0578(18) Uani 1 1 d G . . . .
H12A H 0.409518 -0.066556 0.812810 0.069 Uiso 1 1 calc R . . . .
C11 C 0.2386(4) -0.1126(3) 0.7004(4) 0.066(2) Uani 1 1 d G . . . .
H11A H 0.200426 -0.180359 0.713816 0.080 Uiso 1 1 calc R . . . .
C10 C 0.1702(3) -0.0810(4) 0.6219(4) 0.064(2) Uani 1 1 d G . . . .
H10 H 0.085314 -0.127250 0.581757 0.077 Uiso 1 1 calc R . . . .
C9 C 0.2260(3) 0.0181(4) 0.6023(3) 0.0535(17) Uani 1 1 d G . . . .
C18 C 0.1135(7) 0.2650(7) 0.6649(7) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.043736 0.241581 0.672100 0.080 Uiso 1 1 calc R . . . .
C24 C 0.7024(7) 0.4117(7) 0.9880(7) 0.065(2) Uani 1 1 d . . . . .
C21 C 0.4818(8) 0.5078(8) 0.8421(7) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.474425 0.536975 0.780465 0.108 Uiso 1 1 calc GR . . . .
H21B H 0.522789 0.567156 0.905621 0.108 Uiso 1 1 calc GR . . . .
H21C H 0.401515 0.455124 0.830313 0.108 Uiso 1 1 calc GR . . . .
C23 C 0.6368(7) 0.4658(7) 0.9592(6) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.651050 0.515771 1.015161 0.077 Uiso 1 1 calc R . . . .
C8 C 0.1505(6) 0.0405(6) 0.5114(6) 0.0561(18) Uani 1 1 d . . . . .
H8 H 0.070779 -0.017189 0.465124 0.067 Uiso 1 1 calc R . . . .
C6 C 0.0677(6) 0.2308(6) 0.2648(6) 0.0548(17) Uani 1 1 d . . . . .
C22 C 0.5535(7) 0.4530(7) 0.8573(7) 0.0605(19) Uani 1 1 d . . . . .
C1 C 0.1314(7) 0.4646(7) 0.1545(6) 0.064(2) Uani 1 1 d . . . . .
H1A H 0.137192 0.456461 0.089096 0.076 Uiso 1 1 calc R . . . .
H1B H 0.087188 0.503434 0.146871 0.076 Uiso 1 1 calc R . . . .
C26 C 0.6299(8) 0.1043(8) 0.4810(8) 0.074(2) Uani 1 1 d . . . . .
H26A H 0.569405 0.028870 0.468039 0.112 Uiso 1 1 calc GR . . . .
H26B H 0.696117 0.106134 0.473963 0.112 Uiso 1 1 calc GR . . . .
H26C H 0.593069 0.136675 0.429177 0.112 Uiso 1 1 calc GR . . . .
C5 C -0.0482(7) 0.1543(8) 0.1963(7) 0.071(2) Uani 1 1 d . . . . .
H5 H -0.084307 0.085274 0.208313 0.085 Uiso 1 1 calc R . . . .
C20 C 0.0429(9) 0.3723(9) 0.5532(10) 0.091(3) Uani 1 1 d . . . . .
H20A H 0.085791 0.451625 0.578280 0.136 Uiso 1 1 calc GR . . . .
H20B H -0.019183 0.340572 0.574544 0.136 Uiso 1 1 calc GR . . . .
H20C H 0.004986 0.350167 0.475670 0.136 Uiso 1 1 calc GR . . . .
C15 C 0.6127(8) 0.0855(8) 0.8622(8) 0.083(3) Uani 1 1 d . U . . .
H15A H 0.697338 0.133710 0.882142 0.125 Uiso 1 1 calc GR . . . .
H15B H 0.586226 0.011681 0.827914 0.125 Uiso 1 1 calc GR . . . .
H15C H 0.603910 0.085635 0.925940 0.125 Uiso 1 1 calc GR . . . .
O15 O 0.3645(9) 0.2297(8) 0.1762(8) 0.130(3) Uani 1 1 d D U . . .
N4 N 0.2934(9) 0.2745(8) 0.1663(7) 0.112(3) Uani 1 1 d D U . . .
H12 H 0.477(4) 0.541(8) 0.618(7) 0.12(5) Uiso 1 1 d D . . . .
O16B O 0.1897(16) 0.2400(18) 0.0659(11) 0.200(8) Uani 0.81(3) 1 d D U P A 2
O16A O 0.203(7) 0.294(7) 0.102(3) 0.200(8) Uani 0.19(3) 1 d D U P A 1
H11 H 0.529(9) 0.301(6) 0.544(3) 0.12(4) Uiso 1 1 d D . . . .
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'
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
_geom_angle_publ_flag
Dy2 Dy1 Dy3 62.353(9) . 2_666 ?
O10 Dy1 Dy2 172.42(13) . . ?
O10 Dy1 Dy3 113.34(13) . 2_666 ?
O10 Dy1 O3 140.82(18) . . ?
O10 Dy1 O0AA 83.28(17) . . ?
O10 Dy1 O7 143.13(18) . . ?
O10 Dy1 O11 131.24(17) . . ?
O1 Dy1 Dy2 94.52(11) 2_666 . ?
O1 Dy1 Dy3 35.31(11) 2_666 2_666 ?
O1 Dy1 O10 83.18(18) 2_666 . ?
O1 Dy1 O3 134.25(16) 2_666 . ?
O1 Dy1 O9 107.41(19) 2_666 . ?
O1 Dy1 O0AA 158.63(17) 2_666 . ?
O1 Dy1 O8 85.82(18) 2_666 . ?
O1 Dy1 O7 75.99(17) 2_666 . ?
O1 Dy1 O11 70.93(17) 2_666 . ?
O3 Dy1 Dy2 40.08(11) . . ?
O3 Dy1 Dy3 100.06(11) . 2_666 ?
O3 Dy1 O0AA 63.67(15) . . ?
O3 Dy1 O7 70.62(16) . . ?
O3 Dy1 O11 68.54(16) . . ?
O9 Dy1 Dy2 101.10(12) . . ?
O9 Dy1 Dy3 98.30(14) . 2_666 ?
O9 Dy1 O10 72.87(18) . . ?
O9 Dy1 O3 82.89(17) . . ?
O9 Dy1 O0AA 84.18(19) . . ?
O9 Dy1 O8 144.70(19) . . ?
O9 Dy1 O7 142.41(17) . . ?
O9 Dy1 O11 76.48(18) . . ?
O0AA Dy1 Dy2 100.90(11) . . ?
O0AA Dy1 Dy3 163.25(11) . 2_666 ?
O8 Dy1 Dy2 110.53(13) . . ?
O8 Dy1 Dy3 109.87(13) . 2_666 ?
O8 Dy1 O10 76.58(18) . . ?
O8 Dy1 O3 111.54(17) . . ?
O8 Dy1 O0AA 74.99(18) . . ?
O8 Dy1 O7 71.91(18) . . ?
O8 Dy1 O11 138.44(18) . . ?
O7 Dy1 Dy2 41.93(12) . . ?
O7 Dy1 Dy3 62.25(12) . 2_666 ?
O7 Dy1 O0AA 106.06(17) . . ?
O11 Dy1 Dy2 41.49(11) . . ?
O11 Dy1 Dy3 36.62(12) . 2_666 ?
O11 Dy1 O0AA 130.12(17) . . ?
O11 Dy1 O7 69.31(16) . . ?
Dy1 Dy2 Dy3 116.100(11) . . ?
Dy1 Dy2 Dy3 61.277(10) . 2_666 ?
Dy3 Dy2 Dy3 61.952(10) 2_666 . ?
O6 Dy2 Dy1 156.33(14) . . ?
O6 Dy2 Dy3 115.11(13) . 2_666 ?
O6 Dy2 Dy3 76.32(12) . . ?
O6 Dy2 O7 113.36(18) . . ?
O6 Dy2 O11 147.74(17) . . ?
O6 Dy2 N3 86.77(19) . . ?
O6 Dy2 O12 79.02(16) . . ?
O2 Dy2 Dy1 125.96(11) . . ?
O2 Dy2 Dy3 91.36(11) . 2_666 ?
O2 Dy2 Dy3 34.26(12) . . ?
O2 Dy2 O6 76.07(17) . . ?
O2 Dy2 O3 116.15(17) . . ?
O2 Dy2 O7 153.17(17) . . ?
O2 Dy2 O11 88.58(16) . . ?
O2 Dy2 N3 64.17(18) . . ?
O2 Dy2 O12 70.95(17) . . ?
O3 Dy2 Dy1 40.80(11) . . ?
O3 Dy2 Dy3 134.09(11) . . ?
O3 Dy2 Dy3 99.70(11) . 2_666 ?
O3 Dy2 O6 143.26(16) . . ?
O3 Dy2 O7 72.24(17) . . ?
O3 Dy2 O11 69.00(16) . . ?
O3 Dy2 N3 70.73(18) . . ?
O3 Dy2 O12 137.22(15) . . ?
O5 Dy2 Dy1 94.30(12) . . ?
O5 Dy2 Dy3 135.85(13) . 2_666 ?
O5 Dy2 Dy3 148.44(12) . . ?
O5 Dy2 O6 72.22(17) . . ?
O5 Dy2 O2 131.00(17) . . ?
O5 Dy2 O3 74.73(16) . . ?
O5 Dy2 O7 75.17(17) . . ?
O5 Dy2 O11 135.66(16) . . ?
O5 Dy2 N3 77.55(19) . . ?
O5 Dy2 O12 135.03(18) . . ?
O7 Dy2 Dy1 43.19(11) . . ?
O7 Dy2 Dy3 120.93(12) . . ?
O7 Dy2 Dy3 61.81(12) . 2_666 ?
O7 Dy2 N3 138.47(19) . . ?
O11 Dy2 Dy1 41.36(11) . . ?
O11 Dy2 Dy3 75.19(11) . . ?
O11 Dy2 Dy3 35.91(12) . 2_666 ?
O11 Dy2 O7 70.19(16) . . ?
O11 Dy2 N3 112.07(18) . . ?
O11 Dy2 O12 69.12(15) . . ?
N3 Dy2 Dy1 109.74(13) . . ?
N3 Dy2 Dy3 98.43(14) . . ?
N3 Dy2 Dy3 143.05(14) . 2_666 ?
O12 Dy2 Dy1 98.99(11) . . ?
O12 Dy2 Dy3 36.76(13) . . ?
O12 Dy2 Dy3 37.94(11) . 2_666 ?
O12 Dy2 O7 85.84(18) . . ?
O12 Dy2 N3 134.96(19) . . ?
Dy1 Dy3 Dy2 56.369(9) 2_666 2_666 ?
Dy1 Dy3 Dy2 153.210(13) 2_666 . ?
Dy1 Dy3 Dy3 110.454(14) 2_666 2_666 ?
Dy2 Dy3 Dy2 118.049(10) 2_666 . ?
Dy2 Dy3 Dy3 57.640(10) . 2_666 ?
Dy2 Dy3 Dy3 60.409(10) 2_666 2_666 ?
O1 Dy3 Dy1 34.22(12) . 2_666 ?
O1 Dy3 Dy2 87.72(11) . 2_666 ?
O1 Dy3 Dy2 150.05(11) . . ?
O1 Dy3 Dy3 144.66(12) . 2_666 ?
O1 Dy3 O2 128.20(16) . . ?
O1 Dy3 O13 79.78(17) . . ?
O1 Dy3 N1 65.19(18) . . ?
O1 Dy3 O11 70.67(17) . 2_666 ?
O1 Dy3 O12 142.50(17) . . ?
O1 Dy3 O12 122.30(16) . 2_666 ?
O2 Dy3 Dy1 160.95(10) . 2_666 ?
O2 Dy3 Dy2 142.68(11) . 2_666 ?
O2 Dy3 Dy2 33.31(12) . . ?
O2 Dy3 Dy3 86.43(11) . 2_666 ?
O2 Dy3 O13 80.19(16) . . ?
O2 Dy3 N1 63.45(17) . . ?
O2 Dy3 O12 105.34(16) . 2_666 ?
O2 Dy3 O12 68.85(17) . . ?
O13 Dy3 Dy1 87.25(12) . 2_666 ?
O13 Dy3 Dy2 73.88(11) . . ?
O13 Dy3 Dy2 121.21(13) . 2_666 ?
O13 Dy3 Dy3 102.85(12) . 2_666 ?
O13 Dy3 N1 73.72(19) . . ?
O13 Dy3 O12 70.26(16) . . ?
O14 Dy3 Dy1 102.84(15) . 2_666 ?
O14 Dy3 Dy2 88.47(14) . 2_666 ?
O14 Dy3 Dy2 103.15(15) . . ?
O14 Dy3 Dy3 101.46(15) . 2_666 ?
O14 Dy3 O1 91.8(2) . . ?
O14 Dy3 O2 81.47(19) . . ?
O14 Dy3 O13 148.4(2) . . ?
O14 Dy3 N1 75.09(19) . . ?
O14 Dy3 O11 120.48(19) . 2_666 ?
O14 Dy3 O12 125.43(19) . . ?
O14 Dy3 O12 74.74(19) . 2_666 ?
N1 Dy3 Dy1 99.37(13) . 2_666 ?
N1 Dy3 Dy2 147.26(13) . 2_666 ?
N1 Dy3 Dy2 93.49(13) . . ?
N1 Dy3 Dy3 149.88(13) . 2_666 ?
O11 Dy3 Dy1 37.44(12) 2_666 2_666 ?
O11 Dy3 Dy2 120.29(12) 2_666 . ?
O11 Dy3 Dy2 36.82(11) 2_666 2_666 ?
O11 Dy3 Dy3 74.39(11) 2_666 2_666 ?
O11 Dy3 O2 152.95(17) 2_666 . ?
O11 Dy3 O13 85.61(17) 2_666 . ?
O11 Dy3 N1 133.68(17) 2_666 . ?
O11 Dy3 O12 69.55(16) 2_666 2_666 ?
O11 Dy3 O12 84.73(17) 2_666 . ?
O12 Dy3 Dy1 120.13(12) . 2_666 ?
O12 Dy3 Dy1 93.66(12) 2_666 2_666 ?
O12 Dy3 Dy2 88.94(11) . 2_666 ?
O12 Dy3 Dy2 86.96(12) 2_666 . ?
O12 Dy3 Dy2 37.50(12) 2_666 2_666 ?
O12 Dy3 Dy2 35.61(12) . . ?
O12 Dy3 Dy3 35.04(10) . 2_666 ?
O12 Dy3 Dy3 35.75(12) 2_666 2_666 ?
O12 Dy3 O13 135.18(18) 2_666 . ?
O12 Dy3 N1 149.10(19) 2_666 . ?
O12 Dy3 N1 123.69(17) . . ?
O12 Dy3 O12 70.80(18) 2_666 . ?
C19 O6 Dy2 133.3(5) . . ?
C29 O10 Dy1 135.9(5) . . ?
Dy1 O1 Dy3 110.47(19) 2_666 . ?
C1 O1 Dy1 123.4(4) . 2_666 ?
C1 O1 Dy3 125.6(4) . . ?
Dy2 O2 Dy3 112.43(19) . . ?
C7 O2 Dy2 116.4(4) . . ?
C7 O2 Dy3 125.9(4) . . ?
Dy2 O3 Dy1 99.12(17) . . ?
C14 O3 Dy1 124.8(3) . . ?
C14 O3 Dy2 131.8(3) . . ?
C17 O5 Dy2 136.6(5) . . ?
C31 O13 Dy3 129.7(5) . . ?
C27 O9 Dy1 137.1(5) . . ?
N4 O14 Dy3 159.3(6) . . ?
C13 O0AA Dy1 119.1(3) . . ?
C13 O0AA C15 116.4(6) . . ?
C15 O0AA Dy1 124.3(5) . . ?
C2 N1 Dy3 119.6(5) . . ?
C2 N1 C6 119.0(6) . . ?
C6 N1 Dy3 121.2(4) . . ?
C24 O8 Dy1 138.9(5) . . ?
Dy2 O7 Dy1 94.88(17) . . ?
C22 O7 Dy1 133.6(5) . . ?
C22 O7 Dy2 130.0(5) . . ?
Dy1 O11 Dy2 97.15(17) . . ?
Dy3 O11 Dy1 105.94(19) 2_666 . ?
Dy3 O11 Dy2 107.27(18) 2_666 . ?
C7 N2 N3 110.0(6) . . ?
O5 C17 C16 117.8(7) . . ?
O5 C17 C18 122.3(7) . . ?
C18 C17 C16 119.9(7) . . ?
N2 N3 Dy2 115.2(4) . . ?
C8 N3 Dy2 130.3(5) . . ?
C8 N3 N2 114.0(6) . . ?
C4 C3 C2 119.6(8) . . ?
O6 C19 C18 124.4(7) . . ?
O6 C19 C20 116.5(7) . . ?
C18 C19 C20 119.1(7) . . ?
O2 C7 C6 116.6(6) . . ?
N2 C7 O2 126.1(6) . . ?
N2 C7 C6 117.3(6) . . ?
N1 C2 C3 120.0(7) . . ?
N1 C2 C1 115.4(6) . . ?
C3 C2 C1 124.5(7) . . ?
Dy2 O12 Dy3 104.55(18) . 2_666 ?
Dy2 O12 Dy3 107.6(2) . . ?
Dy3 O12 Dy3 109.20(18) 2_666 . ?
C3 C4 C5 119.8(8) . . ?
O9 C27 C28 124.0(7) . . ?
O9 C27 C26 116.8(7) . . ?
C28 C27 C26 119.3(7) . . ?
C29 C28 C27 124.9(7) . . ?
O10 C29 C30 115.6(8) . . ?
O10 C29 C28 124.5(7) . . ?
C28 C29 C30 120.0(8) . . ?
O3 C14 C13 116.3(3) . . ?
O3 C14 C9 123.7(3) . . ?
C13 C14 C9 120.0 . . ?
O0AA C13 C14 115.9(4) . . ?
O0AA C13 C12 124.0(4) . . ?
C14 C13 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C10 C9 120.0 . . ?
C14 C9 C8 122.8(4) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 116.9(4) . . ?
C19 C18 C17 126.4(7) . . ?
O8 C24 C25 117.8(8) . . ?
O8 C24 C23 123.8(8) . . ?
C23 C24 C25 118.4(8) . . ?
C22 C23 C24 126.3(8) . . ?
N3 C8 C9 125.1(6) . . ?
N1 C6 C7 112.5(6) . . ?
N1 C6 C5 123.0(7) . . ?
C5 C6 C7 124.5(7) . . ?
O7 C22 C21 116.7(7) . . ?
O7 C22 C23 124.2(7) . . ?
C23 C22 C21 119.2(7) . . ?
O1 C1 C2 112.8(6) . . ?
C6 C5 C4 118.5(8) . . ?
O14 N4 O15 113.4(8) . . ?
O14 N4 O16B 129.1(11) . . ?
O14 N4 O16A 95.7(15) . . ?
O15 N4 O16B 117.3(11) . . ?
O16A N4 O15 149(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy2 3.5910(5) . ?
Dy1 Dy3 3.7822(5) 2_666 ?
Dy1 O10 2.330(5) . ?
Dy1 O1 2.270(5) 2_666 ?
Dy1 O3 2.377(5) . ?
Dy1 O9 2.317(5) . ?
Dy1 O0AA 2.521(5) . ?
Dy1 O8 2.327(6) . ?
Dy1 O7 2.467(5) . ?
Dy1 O11 2.391(5) . ?
Dy2 Dy3 3.9328(5) . ?
Dy2 Dy3 3.8204(5) 2_666 ?
Dy2 O6 2.382(4) . ?
Dy2 O2 2.337(5) . ?
Dy2 O3 2.342(4) . ?
Dy2 O5 2.333(5) . ?
Dy2 O7 2.408(5) . ?
Dy2 O11 2.398(4) . ?
Dy2 N3 2.478(6) . ?
Dy2 O12 2.403(5) . ?
Dy3 Dy3 3.9916(7) 2_666 ?
Dy3 O1 2.334(5) . ?
Dy3 O2 2.395(5) . ?
Dy3 O13 2.440(5) . ?
Dy3 O14 2.283(6) . ?
Dy3 N1 2.527(6) . ?
Dy3 O11 2.346(5) 2_666 ?
Dy3 O12 2.470(5) . ?
Dy3 O12 2.427(4) 2_666 ?
O6 C19 1.288(9) . ?
O10 C29 1.271(9) . ?
O1 C1 1.400(9) . ?
O2 C7 1.297(8) . ?
O3 C14 1.349(5) . ?
O5 C17 1.267(8) . ?
O13 C31 1.441(9) . ?
O9 C27 1.254(9) . ?
O14 N4 1.299(9) . ?
O0AA C13 1.364(6) . ?
O0AA C15 1.441(8) . ?
N1 C2 1.346(9) . ?
N1 C6 1.347(9) . ?
O8 C24 1.255(10) . ?
O7 C22 1.280(9) . ?
N2 N3 1.410(8) . ?
N2 C7 1.297(9) . ?
C16 C17 1.490(11) . ?
C17 C18 1.401(11) . ?
N3 C8 1.281(9) . ?
C3 C2 1.413(11) . ?
C3 C4 1.350(12) . ?
C19 C18 1.383(11) . ?
C19 C20 1.494(11) . ?
C30 C29 1.507(11) . ?
C7 C6 1.491(10) . ?
C2 C1 1.499(11) . ?
C4 C5 1.390(12) . ?
C27 C28 1.398(11) . ?
C27 C26 1.490(12) . ?
C28 C29 1.385(12) . ?
C25 C24 1.495(12) . ?
C14 C13 1.3900 . ?
C14 C9 1.3900 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.458(8) . ?
C24 C23 1.413(12) . ?
C21 C22 1.501(11) . ?
C23 C22 1.386(11) . ?
C6 C5 1.355(11) . ?
O15 N4 1.391(10) . ?
N4 O16B 1.421(12) . ?
N4 O16A 1.383(17) . ?
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
Dy1 O10 C29 C30 174.2(6) . . . . ?
Dy1 O10 C29 C28 -5.5(13) . . . . ?
Dy1 O1 C1 C2 -175.6(5) 2_666 . . . ?
Dy1 O3 C14 C13 5.1(5) . . . . ?
Dy1 O3 C14 C9 -176.2(3) . . . . ?
Dy1 O9 C27 C28 8.0(13) . . . . ?
Dy1 O9 C27 C26 -171.7(6) . . . . ?
Dy1 O0AA C13 C14 2.0(5) . . . . ?
Dy1 O0AA C13 C12 178.7(3) . . . . ?
Dy1 O8 C24 C25 -172.8(6) . . . . ?
Dy1 O8 C24 C23 7.7(13) . . . . ?
Dy1 O7 C22 C21 175.6(5) . . . . ?
Dy1 O7 C22 C23 -4.2(12) . . . . ?
Dy2 O6 C19 C18 12.9(14) . . . . ?
Dy2 O6 C19 C20 -166.9(7) . . . . ?
Dy2 O2 C7 N2 -24.6(9) . . . . ?
Dy2 O2 C7 C6 153.9(5) . . . . ?
Dy2 O3 C14 C13 -146.8(3) . . . . ?
Dy2 O3 C14 C9 31.9(7) . . . . ?
Dy2 O5 C17 C16 158.7(6) . . . . ?
Dy2 O5 C17 C18 -19.3(13) . . . . ?
Dy2 O7 C22 C21 -22.6(10) . . . . ?
Dy2 O7 C22 C23 157.6(6) . . . . ?
Dy2 N3 C8 C9 -15.3(11) . . . . ?
Dy3 O1 C1 C2 13.5(9) . . . . ?
Dy3 O2 C7 N2 -176.9(6) . . . . ?
Dy3 O2 C7 C6 1.6(9) . . . . ?
Dy3 O14 N4 O15 -155.7(14) . . . . ?
Dy3 O14 N4 O16B 30(3) . . . . ?
Dy3 O14 N4 O16A 34(6) . . . . ?
Dy3 N1 C2 C3 175.5(6) . . . . ?
Dy3 N1 C2 C1 -3.3(9) . . . . ?
Dy3 N1 C6 C7 6.2(8) . . . . ?
Dy3 N1 C6 C5 -174.3(7) . . . . ?
O6 C19 C18 C17 4.1(16) . . . . ?
O2 C7 C6 N1 -5.0(9) . . . . ?
O2 C7 C6 C5 175.5(8) . . . . ?
O3 C14 C13 O0AA -4.3(5) . . . . ?
O3 C14 C13 C12 178.8(5) . . . . ?
O3 C14 C9 C10 -178.7(5) . . . . ?
O3 C14 C9 C8 8.3(6) . . . . ?
O5 C17 C18 C19 -1.7(15) . . . . ?
O9 C27 C28 C29 1.2(14) . . . . ?
O0AA C13 C12 C11 -176.7(5) . . . . ?
N1 C2 C1 O1 -5.6(10) . . . . ?
N1 C6 C5 C4 -1.2(14) . . . . ?
O8 C24 C23 C22 5.8(14) . . . . ?
N2 N3 C8 C9 173.3(6) . . . . ?
N2 C7 C6 N1 173.6(7) . . . . ?
N2 C7 C6 C5 -5.9(12) . . . . ?
C16 C17 C18 C19 -179.7(9) . . . . ?
N3 N2 C7 O2 2.0(10) . . . . ?
N3 N2 C7 C6 -176.5(6) . . . . ?
C3 C2 C1 O1 175.7(8) . . . . ?
C3 C4 C5 C6 -0.3(16) . . . . ?
C7 N2 N3 Dy2 19.9(7) . . . . ?
C7 N2 N3 C8 -167.3(6) . . . . ?
C7 C6 C5 C4 178.3(9) . . . . ?
C2 N1 C6 C7 -178.0(6) . . . . ?
C2 N1 C6 C5 1.4(12) . . . . ?
C2 C3 C4 C5 1.4(16) . . . . ?
C4 C3 C2 N1 -1.2(14) . . . . ?
C4 C3 C2 C1 177.6(9) . . . . ?
C27 C28 C29 O10 -2.3(14) . . . . ?
C27 C28 C29 C30 178.0(9) . . . . ?
C25 C24 C23 C22 -173.7(9) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C9 C8 N3 -15.3(10) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C13 C14 C9 C8 -173.0(6) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C11 C10 C9 C8 173.4(5) . . . . ?
C10 C9 C8 N3 171.5(6) . . . . ?
C9 C14 C13 O0AA 176.9(5) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C24 C23 C22 O7 -6.9(14) . . . . ?
C24 C23 C22 C21 173.3(8) . . . . ?
C6 N1 C2 C3 -0.3(11) . . . . ?
C6 N1 C2 C1 -179.1(7) . . . . ?
C26 C27 C28 C29 -179.0(8) . . . . ?
C20 C19 C18 C17 -176.1(10) . . . . ?
C15 O0AA C13 C14 -173.0(6) . . . . ?
C15 O0AA C13 C12 3.7(9) . . . . ?
