#------------------------------------------------------------------------------
#$Date: 2022-10-05 17:25:29 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711404.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_7711404
loop_
_publ_author_name
'Peng, Guo'
'Yang, Qi'
'Chen, Yue'
'Dong, Xiang-Tao'
'Zhang, Zaichao'
'Ren, Xiao-Ming'
_publ_section_title
;
 Single molecule magnet behavior and luminescence of {Ln₄} and
 {LnZn} complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12484
_journal_page_last               12493
_journal_paper_doi               10.1039/d2dt01365g
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety
'C84 H100 Dy4 N10 O24, 2[N O3], 3[C2 H3 N], 5[H2 O]'
_chemical_formula_sum            'C90 H119 Dy4 N15 O35'
_chemical_formula_weight         2620.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-10 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.388(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2530(9)
_cell_length_b                   17.0358(4)
_cell_length_c                   24.1031(6)
_cell_measurement_reflns_used    23426
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.3590
_cell_measurement_theta_min      2.3910
_cell_volume                     10372.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Bruker, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             4644
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         11209
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+1.9228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9794
_reflns_number_total             11209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01365g2.cif
_cod_data_source_block           1-Dy4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C90 H119 N15 Dy4 O35'
_cod_database_code               7711404
_shelx_shelxl_version_number     2014/7
_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   0.541
_shelx_estimated_absorpt_t_max   0.703
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.68797(12) 0.03954(17) 0.65879(13) 0.0306(6) Uani 1 1 d . . . . .
H1A H 0.6537 0.0273 0.6522 0.046 Uiso 1 1 calc R U . . .
H1B H 0.7051 0.0822 0.6912 0.046 Uiso 1 1 calc R U . . .
H1C H 0.7106 -0.0072 0.6753 0.046 Uiso 1 1 calc R U . . .
C2 C 0.66253(10) 0.00585(15) 0.54826(12) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.64666(11) -0.06827(16) 0.55299(14) 0.0287(6) Uani 1 1 d . . . . .
H3 H 0.6474 -0.0832 0.5915 0.034 Uiso 1 1 calc R U . . .
C4 C 0.62953(12) -0.12124(17) 0.50081(15) 0.0336(7) Uani 1 1 d . . . . .
H4 H 0.6188 -0.1726 0.5039 0.040 Uiso 1 1 calc R U . . .
C5 C 0.62808(11) -0.09925(16) 0.44524(14) 0.0306(6) Uani 1 1 d . . . . .
H5 H 0.6158 -0.1354 0.4096 0.037 Uiso 1 1 calc R U . . .
C6 C 0.64460(10) -0.02379(15) 0.43999(13) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.66225(10) 0.02967(15) 0.49215(12) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.64043(10) -0.00640(16) 0.37828(13) 0.0251(6) Uani 1 1 d . . . . .
H8 H 0.6234 -0.0455 0.3448 0.030 Uiso 1 1 calc R U . . .
C9 C 0.64518(10) 0.04989(16) 0.29435(12) 0.0248(6) Uani 1 1 d . . . . .
H9A H 0.6275 -0.0008 0.2742 0.030 Uiso 1 1 calc R U . . .
H9B H 0.6792 0.0502 0.2976 0.030 Uiso 1 1 calc R U . . .
C10 C 0.61042(10) 0.11642(16) 0.24786(12) 0.0241(5) Uani 1 1 d . . . . .
C11 C 0.60146(12) 0.09880(19) 0.17973(13) 0.0338(7) Uani 1 1 d . . . . .
H11A H 0.6356 0.0984 0.1840 0.051 Uiso 1 1 calc R U . . .
H11B H 0.5786 0.1394 0.1479 0.051 Uiso 1 1 calc R U . . .
H11C H 0.5845 0.0474 0.1640 0.051 Uiso 1 1 calc R U . . .
C12 C 0.55724(11) 0.11910(19) 0.24134(14) 0.0322(6) Uani 1 1 d . . . . .
H12A H 0.5382 0.0697 0.2221 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5361 0.1629 0.2124 0.048 Uiso 1 1 calc R U . . .
H12C H 0.5633 0.1264 0.2853 0.048 Uiso 1 1 calc R U . . .
C13 C 0.63846(10) 0.19589(16) 0.26940(12) 0.0234(5) Uani 1 1 d . . . . .
H13A H 0.6749 0.1897 0.2800 0.028 Uiso 1 1 calc R U . . .
H13B H 0.6196 0.2332 0.2318 0.028 Uiso 1 1 calc R U . . .
C14 C 0.61292(11) 0.29105(16) 0.31540(13) 0.0257(6) Uani 1 1 d . . . . .
H14 H 0.5951 0.3102 0.2712 0.031 Uiso 1 1 calc R U . . .
C15 C 0.60446(11) 0.33537(16) 0.35984(13) 0.0280(6) Uani 1 1 d . . . . .
C16 C 0.57363(13) 0.4038(2) 0.33327(16) 0.0438(8) Uani 1 1 d . . . . .
H16 H 0.5616 0.4192 0.2892 0.053 Uiso 1 1 calc R U . . .
C17 C 0.56065(15) 0.4485(2) 0.36929(17) 0.0509(9) Uani 1 1 d . . . . .
H17 H 0.5414 0.4959 0.3513 0.061 Uiso 1 1 calc R U . . .
C18 C 0.57577(13) 0.42403(19) 0.43288(16) 0.0404(7) Uani 1 1 d . . . . .
H18 H 0.5659 0.4538 0.4577 0.048 Uiso 1 1 calc R U . . .
C19 C 0.60524(10) 0.35615(17) 0.45926(13) 0.0259(6) Uani 1 1 d . . . . .
C42 C 0.59743(13) 0.20441(19) 0.69798(16) 0.0377(7) Uani 1 1 d . . . . .
H42 H 0.5800 0.1981 0.7205 0.045 Uiso 1 1 calc R U . . .
C20 C 0.62217(10) 0.31185(16) 0.42520(12) 0.0217(5) Uani 1 1 d . . . . .
C21 C 0.59710(11) 0.36386(18) 0.55253(14) 0.0312(6) Uani 1 1 d . . . . .
H21A H 0.6081 0.4190 0.5613 0.047 Uiso 1 1 calc R U . . .
H21B H 0.6089 0.3373 0.5946 0.047 Uiso 1 1 calc R U . . .
H21C H 0.5584 0.3610 0.5232 0.047 Uiso 1 1 calc R U . . .
C22 C 0.56827(10) 0.14199(16) 0.53316(14) 0.0272(6) Uani 1 1 d . . . . .
C23 C 0.52138(12) 0.10254(19) 0.50911(16) 0.0365(7) Uani 1 1 d . . . . .
H23 H 0.5025 0.0821 0.4652 0.044 Uiso 1 1 calc R U . . .
C24 C 0.50130(13) 0.0924(2) 0.54883(18) 0.0454(8) Uani 1 1 d . . . . .
H24 H 0.4695 0.0638 0.5325 0.054 Uiso 1 1 calc R U . . .
C25 C 0.52751(13) 0.1233(2) 0.61035(18) 0.0449(8) Uani 1 1 d . . . . .
H25 H 0.5134 0.1175 0.6369 0.054 Uiso 1 1 calc R U . . .
C26 C 0.57575(12) 0.16460(18) 0.63625(16) 0.0358(7) Uani 1 1 d . . . . .
C27 C 0.59829(11) 0.17287(16) 0.59850(14) 0.0271(6) Uani 1 1 d . . . . .
C28 C 0.55772(12) 0.1398(2) 0.42667(13) 0.0362(7) Uani 1 1 d . . . . .
H28A H 0.5502 0.0834 0.4195 0.054 Uiso 1 1 calc R U . . .
H28B H 0.5763 0.1563 0.4058 0.054 Uiso 1 1 calc R U . . .
H28C H 0.5244 0.1689 0.4069 0.054 Uiso 1 1 calc R U . . .
C29 C 0.65517(14) 0.3005(2) 0.78172(16) 0.0408(8) Uani 1 1 d . . . . .
H29A H 0.6308 0.2931 0.7966 0.049 Uiso 1 1 calc R U . . .
H29B H 0.6516 0.3555 0.7666 0.049 Uiso 1 1 calc R U . . .
C30 C 0.71192(13) 0.28732(18) 0.84086(15) 0.0351(7) Uani 1 1 d . . . . .
C31 C 0.71812(17) 0.2077(2) 0.87368(19) 0.0508(9) Uani 1 1 d . . . . .
H31A H 0.6947 0.2053 0.8899 0.076 Uiso 1 1 calc R U . . .
H31B H 0.7549 0.2010 0.9111 0.076 Uiso 1 1 calc R U . . .
H31C H 0.7087 0.1658 0.8411 0.076 Uiso 1 1 calc R U . . .
C32 C 0.72371(14) 0.3537(2) 0.89019(16) 0.0440(8) Uani 1 1 d . . . . .
H32A H 0.7235 0.4041 0.8705 0.066 Uiso 1 1 calc R U . . .
H32B H 0.7586 0.3452 0.9311 0.066 Uiso 1 1 calc R U . . .
H32C H 0.6966 0.3542 0.9005 0.066 Uiso 1 1 calc R U . . .
C33 C 0.75064(13) 0.29134(16) 0.81794(14) 0.0314(6) Uani 1 1 d . . . . .
H33A H 0.7874 0.2947 0.8573 0.038 Uiso 1 1 calc R U . . .
H33B H 0.7474 0.2428 0.7934 0.038 Uiso 1 1 calc R U . . .
C34 C 0.73387(10) 0.34716(16) 0.71972(13) 0.0226(5) Uani 1 1 d . . . . .
H34 H 0.7384 0.2952 0.7094 0.027 Uiso 1 1 calc R U . . .
C35 C 0.72076(10) 0.40946(15) 0.67074(12) 0.0218(5) Uani 1 1 d . . . . .
C36 C 0.70575(11) 0.48456(16) 0.67845(13) 0.0278(6) Uani 1 1 d . . . . .
H36 H 0.7029 0.4947 0.7151 0.033 Uiso 1 1 calc R U . . .
C37 C 0.69517(12) 0.54337(17) 0.63412(15) 0.0336(7) Uani 1 1 d . . . . .
H37 H 0.6848 0.5937 0.6401 0.040 Uiso 1 1 calc R U . . .
C38 C 0.69946(11) 0.52995(16) 0.57975(14) 0.0297(6) Uani 1 1 d . . . . .
H38 H 0.6920 0.5706 0.5487 0.036 Uiso 1 1 calc R U . . .
C39 C 0.71479(10) 0.45638(15) 0.57242(12) 0.0212(5) Uani 1 1 d . . . . .
C40 C 0.72365(10) 0.39443(14) 0.61573(12) 0.0201(5) Uani 1 1 d . . . . .
C41 C 0.71170(12) 0.49550(17) 0.47441(14) 0.0312(6) Uani 1 1 d . . . . .
H41A H 0.6742 0.5096 0.4511 0.047 Uiso 1 1 calc R U . . .
H41B H 0.7193 0.4751 0.4425 0.047 Uiso 1 1 calc R U . . .
H41C H 0.7335 0.5421 0.4963 0.047 Uiso 1 1 calc R U . . .
Dy1 Dy 0.68418(2) 0.20562(2) 0.56237(2) 0.01673(4) Uani 1 1 d . . . . .
Dy2 Dy 0.70771(2) 0.17201(2) 0.43587(2) 0.01498(4) Uani 1 1 d . . . . .
N1 N 0.64115(8) 0.22926(13) 0.32745(10) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.65640(8) 0.05415(13) 0.36228(10) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.63895(10) 0.24828(16) 0.72548(12) 0.0354(6) Uani 1 1 d D . . . .
H3A H 0.6568(12) 0.246(2) 0.7072(15) 0.043 Uiso 1 1 d D U . . .
N4 N 0.73937(9) 0.35949(14) 0.77520(11) 0.0280(5) Uani 1 1 d . . . . .
N5 N 0.79567(9) 0.13104(13) 0.69666(11) 0.0261(5) Uani 1 1 d . . . . .
O1 O 0.59055(7) 0.15572(12) 0.49735(9) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.64379(7) 0.20782(11) 0.62071(9) 0.0251(4) Uani 1 1 d . . . . .
O3 O 0.67984(7) 0.06359(10) 0.59622(8) 0.0235(4) Uani 1 1 d . . . . .
O4 O 0.67813(7) 0.10196(10) 0.49132(8) 0.0202(4) Uani 1 1 d . . . . .
O5 O 0.65287(6) 0.24932(10) 0.45503(8) 0.0184(3) Uani 1 1 d . . . . .
O6 O 0.62064(7) 0.32568(11) 0.52073(9) 0.0241(4) Uani 1 1 d . . . . .
O7 O 0.73676(7) 0.32374(9) 0.60340(8) 0.0182(4) Uani 1 1 d . . . . .
O8 O 0.72374(7) 0.43638(10) 0.52339(8) 0.0215(4) Uani 1 1 d . . . . .
O9 O 0.75704(7) 0.17923(11) 0.67285(9) 0.0252(4) Uani 1 1 d . . . . .
O10 O 0.80184(9) 0.09165(12) 0.65793(11) 0.0380(5) Uani 1 1 d . . . . .
O11 O 0.82619(8) 0.12568(14) 0.75732(10) 0.0421(5) Uani 1 1 d . . . . .
O12 O 0.75659(7) 0.20299(9) 0.54931(8) 0.0169(3) Uani 1 1 d . . . . .
H12 H 0.7772 0.1707 0.5781 0.020 Uiso 1 1 d R U . . .
N6 N 0.4952(4) 0.1123(4) 0.7371(4) 0.082(2) Uiso 0.5 1 d D U P A -1
O13 O 0.5419(2) 0.1240(3) 0.7626(3) 0.0565(14) Uiso 0.5 1 d D U P A -1
O14 O 0.4833(4) 0.0478(6) 0.7085(4) 0.140(3) Uiso 0.5 1 d D U P A -1
O15 O 0.4614(3) 0.1606(5) 0.7279(4) 0.094(2) Uiso 0.5 1 d D U P A -1
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
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O3 124.9(2) . . ?
C3 C2 C7 121.7(2) . . ?
O3 C2 C7 113.4(2) . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 C8 124.2(2) . . ?
C5 C6 C8 116.3(2) . . ?
O4 C7 C6 123.6(2) . . ?
O4 C7 C2 118.1(2) . . ?
C6 C7 C2 118.3(2) . . ?
N2 C8 C6 129.5(2) . . ?
N2 C8 H8 115.3 . . ?
C6 C8 H8 115.3 . . ?
N2 C9 C10 114.8(2) . . ?
N2 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C12 C10 C13 111.4(2) . . ?
C12 C10 C9 110.9(2) . . ?
C13 C10 C9 112.2(2) . . ?
C12 C10 C11 109.8(2) . . ?
C13 C10 C11 105.9(2) . . ?
C9 C10 C11 106.4(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C10 113.3(2) . . ?
N1 C13 H13A 108.9 . . ?
C10 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C10 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N1 C14 C15 128.9(2) . . ?
N1 C14 H14 115.5 . . ?
C15 C14 H14 115.5 . . ?
C16 C15 C20 119.4(3) . . ?
C16 C15 C14 116.0(2) . . ?
C20 C15 C14 124.4(2) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 O6 123.9(2) . . ?
C18 C19 C20 122.1(3) . . ?
O6 C19 C20 114.1(2) . . ?
N3 C42 C26 124.9(3) . . ?
N3 C42 H42 117.6 . . ?
C26 C42 H42 117.6 . . ?
O5 C20 C19 119.0(2) . . ?
O5 C20 C15 123.5(2) . . ?
C19 C20 C15 117.6(2) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 124.5(3) . . ?
O1 C22 C27 113.5(2) . . ?
C23 C22 C27 122.1(3) . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 C42 121.2(3) . . ?
C25 C26 C42 117.8(3) . . ?
O2 C27 C26 123.5(3) . . ?
O2 C27 C22 120.6(2) . . ?
C26 C27 C22 116.0(3) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 114.0(3) . . ?
N3 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 111.6(3) . . ?
C29 C30 C32 106.1(3) . . ?
C31 C30 C32 110.0(3) . . ?
C29 C30 C33 110.1(2) . . ?
C31 C30 C33 108.8(3) . . ?
C32 C30 C33 110.2(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C30 111.0(2) . . ?
N4 C33 H33A 109.4 . . ?
C30 C33 H33A 109.4 . . ?
N4 C33 H33B 109.4 . . ?
C30 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N4 C34 C35 123.1(2) . . ?
N4 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C40 C35 C36 119.0(2) . . ?
C40 C35 C34 119.9(2) . . ?
C36 C35 C34 121.0(2) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 118.5(3) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C38 C39 O8 124.5(2) . . ?
C38 C39 C40 121.9(2) . . ?
O8 C39 C40 113.6(2) . . ?
O7 C40 C35 123.4(2) . . ?
O7 C40 C39 117.8(2) . . ?
C35 C40 C39 118.8(2) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 Dy1 O5 129.79(6) . . ?
O2 Dy1 O12 155.88(6) . . ?
O5 Dy1 O12 72.60(6) . . ?
O2 Dy1 O9 78.31(6) . . ?
O5 Dy1 O9 149.26(6) . . ?
O12 Dy1 O9 77.98(6) . . ?
O2 Dy1 O4 125.99(6) . . ?
O5 Dy1 O4 67.55(6) . . ?
O12 Dy1 O4 66.75(6) . . ?
O9 Dy1 O4 108.62(6) . . ?
O2 Dy1 O7 100.76(6) . . ?
O5 Dy1 O7 87.83(6) . . ?
O12 Dy1 O7 67.83(5) . . ?
O9 Dy1 O7 72.79(6) . . ?
O4 Dy1 O7 132.94(6) . . ?
O2 Dy1 O1 66.04(6) . . ?
O5 Dy1 O1 77.64(6) . . ?
O12 Dy1 O1 135.65(6) . . ?
O9 Dy1 O1 131.62(6) . . ?
O4 Dy1 O1 71.84(6) . . ?
O7 Dy1 O1 143.12(6) . . ?
O2 Dy1 O3 71.78(6) . . ?
O5 Dy1 O3 126.12(6) . . ?
O12 Dy1 O3 103.60(5) . . ?
O9 Dy1 O3 69.32(6) . . ?
O4 Dy1 O3 62.46(5) . . ?
O7 Dy1 O3 142.10(6) . . ?
O1 Dy1 O3 69.14(6) . . ?
O2 Dy1 O6 72.34(6) . . ?
O5 Dy1 O6 63.79(5) . . ?
O12 Dy1 O6 120.18(6) . . ?
O9 Dy1 O6 127.71(6) . . ?
O4 Dy1 O6 123.67(6) . . ?
O7 Dy1 O6 71.51(6) . . ?
O1 Dy1 O6 71.65(6) . . ?
O3 Dy1 O6 134.77(6) . . ?
O2 Dy1 Dy2 161.70(5) . . ?
O5 Dy1 Dy2 41.22(4) . . ?
O12 Dy1 Dy2 41.09(4) . . ?
O9 Dy1 Dy2 115.53(4) . . ?
O4 Dy1 Dy2 40.29(4) . . ?
O7 Dy1 Dy2 95.06(4) . . ?
O1 Dy1 Dy2 95.75(4) . . ?
O3 Dy1 Dy2 100.97(4) . . ?
O6 Dy1 Dy2 104.55(4) . . ?
O2 Dy1 Dy2 135.38(4) . 7_656 ?
O5 Dy1 Dy2 70.39(4) . 7_656 ?
O12 Dy1 Dy2 34.41(4) . 7_656 ?
O9 Dy1 Dy2 80.37(4) . 7_656 ?
O4 Dy1 Dy2 97.87(4) . 7_656 ?
O7 Dy1 Dy2 35.08(4) . 7_656 ?
O1 Dy1 Dy2 147.90(4) . 7_656 ?
O3 Dy1 Dy2 133.91(4) . 7_656 ?
O6 Dy1 Dy2 91.23(4) . 7_656 ?
Dy2 Dy1 Dy2 61.685(4) . 7_656 ?
O4 Dy2 O12 132.85(6) . 7_656 ?
O4 Dy2 O7 147.54(6) . 7_656 ?
O12 Dy2 O7 69.97(6) 7_656 7_656 ?
O4 Dy2 O12 68.75(6) . . ?
O12 Dy2 O12 70.91(6) 7_656 . ?
O7 Dy2 O12 109.43(6) 7_656 . ?
O4 Dy2 O5 68.66(6) . . ?
O12 Dy2 O5 77.03(6) 7_656 . ?
O7 Dy2 O5 143.36(6) 7_656 . ?
O12 Dy2 O5 72.88(6) . . ?
O4 Dy2 N1 117.96(7) . . ?
O12 Dy2 N1 80.76(6) 7_656 . ?
O7 Dy2 N1 84.73(6) 7_656 . ?
O12 Dy2 N1 140.61(6) . . ?
O5 Dy2 N1 74.53(6) . . ?
O4 Dy2 O8 83.94(6) . 7_656 ?
O12 Dy2 O8 113.30(6) 7_656 7_656 ?
O7 Dy2 O8 64.08(6) 7_656 7_656 ?
O12 Dy2 O8 81.71(6) . 7_656 ?
O5 Dy2 O8 147.74(5) . 7_656 ?
N1 Dy2 O8 135.82(6) . 7_656 ?
O4 Dy2 N2 73.46(6) . . ?
O12 Dy2 N2 151.40(6) 7_656 . ?
O7 Dy2 N2 92.32(6) 7_656 . ?
O12 Dy2 N2 137.52(6) . . ?
O5 Dy2 N2 110.52(6) . . ?
N1 Dy2 N2 75.23(7) . . ?
O8 Dy2 N2 75.65(6) 7_656 . ?
O4 Dy2 Dy1 42.16(4) . . ?
O12 Dy2 Dy1 90.93(4) 7_656 . ?
O7 Dy2 Dy1 150.85(4) 7_656 . ?
O12 Dy2 Dy1 41.85(4) . . ?
O5 Dy2 Dy1 40.79(4) . . ?
N1 Dy2 Dy1 114.61(5) . . ?
O8 Dy2 Dy1 107.07(4) 7_656 . ?
N2 Dy2 Dy1 113.02(5) . . ?
O4 Dy2 Dy2 101.10(4) . 7_656 ?
O12 Dy2 Dy2 35.62(4) 7_656 7_656 ?
O7 Dy2 Dy2 89.74(4) 7_656 7_656 ?
O12 Dy2 Dy2 35.29(4) . 7_656 ?
O5 Dy2 Dy2 71.41(4) . 7_656 ?
N1 Dy2 Dy2 112.21(5) . 7_656 ?
O8 Dy2 Dy2 98.80(4) 7_656 7_656 ?
N2 Dy2 Dy2 172.44(5) . 7_656 ?
Dy1 Dy2 Dy2 63.311(4) . 7_656 ?
O4 Dy2 Dy1 150.37(4) . 7_656 ?
O12 Dy2 Dy1 35.33(4) 7_656 7_656 ?
O7 Dy2 Dy1 36.37(4) 7_656 7_656 ?
O12 Dy2 Dy1 83.04(4) . 7_656 ?
O5 Dy2 Dy1 112.34(4) . 7_656 ?
N1 Dy2 Dy1 89.47(5) . 7_656 ?
O8 Dy2 Dy1 83.20(4) 7_656 7_656 ?
N2 Dy2 Dy1 128.19(5) . 7_656 ?
Dy1 Dy2 Dy1 118.315(4) . 7_656 ?
Dy2 Dy2 Dy1 55.004(3) 7_656 7_656 ?
C14 N1 C13 114.8(2) . . ?
C14 N1 Dy2 128.27(17) . . ?
C13 N1 Dy2 116.24(16) . . ?
C8 N2 C9 113.4(2) . . ?
C8 N2 Dy2 127.33(17) . . ?
C9 N2 Dy2 119.17(15) . . ?
C42 N3 C29 124.4(3) . . ?
C42 N3 H3A 115(2) . . ?
C29 N3 H3A 121(2) . . ?
C34 N4 C33 117.0(2) . . ?
O11 N5 O10 121.8(2) . . ?
O11 N5 O9 119.0(2) . . ?
O10 N5 O9 119.2(2) . . ?
C22 O1 C28 116.7(2) . . ?
C22 O1 Dy1 116.07(15) . . ?
C28 O1 Dy1 127.20(16) . . ?
C27 O2 Dy1 122.00(16) . . ?
C2 O3 C1 116.0(2) . . ?
C2 O3 Dy1 117.69(14) . . ?
C1 O3 Dy1 125.88(15) . . ?
C7 O4 Dy2 138.41(15) . . ?
C7 O4 Dy1 124.04(14) . . ?
Dy2 O4 Dy1 97.54(6) . . ?
C20 O5 Dy1 126.14(15) . . ?
C20 O5 Dy2 134.25(15) . . ?
Dy1 O5 Dy2 97.99(6) . . ?
C19 O6 C21 114.9(2) . . ?
C19 O6 Dy1 116.70(14) . . ?
C21 O6 Dy1 128.33(16) . . ?
C40 O7 Dy2 115.12(14) . 7_656 ?
C40 O7 Dy1 128.76(14) . . ?
Dy2 O7 Dy1 108.54(6) 7_656 . ?
C39 O8 C41 116.47(19) . . ?
C39 O8 Dy2 110.43(14) . 7_656 ?
C41 O8 Dy2 127.70(15) . 7_656 ?
N5 O9 Dy1 132.66(15) . . ?
Dy2 O12 Dy2 109.09(6) 7_656 . ?
Dy2 O12 Dy1 110.26(6) 7_656 . ?
Dy2 O12 Dy1 97.06(6) . . ?
Dy2 O12 H12 113.9 7_656 . ?
Dy2 O12 H12 121.7 . . ?
Dy1 O12 H12 102.9 . . ?
O13 N6 O15 127.2(8) . . ?
O13 N6 O14 109.2(8) . . ?
O15 N6 O14 122.1(9) . . ?
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
C1 O3 1.447(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.378(4) . ?
C2 O3 1.383(3) . ?
C2 C7 1.408(3) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(4) . ?
C6 C8 1.452(4) . ?
C7 O4 1.326(3) . ?
C8 N2 1.285(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.480(3) . ?
C9 C10 1.533(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.528(4) . ?
C10 C13 1.529(4) . ?
C10 C11 1.540(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.470(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1 1.284(3) . ?
C14 C15 1.444(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(4) . ?
C15 C20 1.414(4) . ?
C16 C17 1.365(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 O6 1.386(3) . ?
C19 C20 1.403(4) . ?
C42 N3 1.288(4) . ?
C42 C26 1.425(4) . ?
C42 H42 0.9500 . ?
C20 O5 1.334(3) . ?
C21 O6 1.456(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O1 1.376(3) . ?
C22 C23 1.377(4) . ?
C22 C27 1.417(4) . ?
C23 C24 1.398(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.346(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(4) . ?
C27 O2 1.313(3) . ?
C28 O1 1.449(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.462(4) . ?
C29 C30 1.529(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.529(5) . ?
C30 C32 1.533(4) . ?
C30 C33 1.547(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.463(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N4 1.271(3) . ?
C34 C35 1.470(4) . ?
C34 H34 0.9500 . ?
C35 C40 1.400(3) . ?
C35 C36 1.404(4) . ?
C36 C37 1.368(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 O8 1.392(3) . ?
C39 C40 1.403(4) . ?
C40 O7 1.351(3) . ?
C41 O8 1.438(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Dy1 O2 2.3160(18) . ?
Dy1 O5 2.3341(16) . ?
Dy1 O12 2.3786(17) . ?
Dy1 O9 2.3856(18) . ?
Dy1 O4 2.3957(16) . ?
Dy1 O7 2.4138(17) . ?
Dy1 O1 2.5132(18) . ?
Dy1 O3 2.5798(17) . ?
Dy1 O6 2.6005(17) . ?
Dy1 Dy2 3.53817(16) . ?
Dy1 Dy2 3.85898(17) 7_656 ?
Dy2 O4 2.3082(16) . ?
Dy2 O12 2.3247(16) 7_656 ?
Dy2 O7 2.3394(16) 7_656 ?
Dy2 O12 2.3432(16) . ?
Dy2 O5 2.3545(16) . ?
Dy2 N1 2.458(2) . ?
Dy2 O8 2.5364(17) 7_656 ?
Dy2 N2 2.561(2) . ?
Dy2 Dy2 3.8024(2) 7_656 ?
Dy2 Dy1 3.85903(19) 7_656 ?
N3 H3A 0.867(18) . ?
N5 O11 1.230(3) . ?
N5 O10 1.244(3) . ?
N5 O9 1.277(3) . ?
O7 Dy2 2.3395(16) 7_656 ?
O8 Dy2 2.5365(17) 7_656 ?
O12 Dy2 2.3248(16) 7_656 ?
O12 H12 0.8352 . ?
N6 O13 1.209(9) . ?
N6 O15 1.232(9) . ?
N6 O14 1.241(9) . ?
