#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:51:10 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717278.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_7717278
loop_
_publ_author_name
'Lu, Guan-Lin'
'Chiu, Shih-Ting'
'Lin, Po-Heng'
'Long, Jérôme'
_publ_section_title
;
 Modulating magnetic anisotropy in linear tetranuclear dysprosium(III)
 complexes via coordinated anions.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18575
_journal_page_last               18584
_journal_paper_doi               10.1039/d4dt01949k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C98 H96 Dy4 N12 O20, 2(C H4 O)'
_chemical_formula_sum            'C100 H104 Dy4 N12 O22'
_chemical_formula_weight         2475.95
_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             2024-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.295(2)
_cell_angle_beta                 99.543(2)
_cell_angle_gamma                117.467(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1922(8)
_cell_length_b                   14.1360(9)
_cell_length_c                   15.6765(10)
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.51
_cell_volume                     2431.0(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         2.593
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0246
_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)+(0.0046P)²+6.4069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8332
_reflns_number_total             9959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01949k2.cif
_cod_data_source_block           st_dm_17_2_2_pl
_cod_depositor_comments
'Adding full bibliography for 7717277--7717278.cif.'
_cod_original_cell_volume        2430.9(3)
_cod_database_code               7717278
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O8(H8), O7(H7), O11(H11A)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C5(H5), C17(H17), C4(H4A), C2(H2), C20(H20), C33(H33), C41(H41),
 C18(H18), C35(H35), C15(H15), C30(H30), C45(H45), C14(H14), C3(H3), C34(H34),
 C19(H19), C42(H42), C43(H43), C11(H11), C13(H13), C26(H26), C12(H12), C44(H44),
  C28(H28), C27(H27), C29(H29)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C8(H8A,H8B,H8C), C38(H38A,H38B,H38C), C47(H47A,H47B,
 H47C), C23(H23A,H23B,H23C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_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 0.42140(2) 0.47551(2) 0.37823(2) 0.01183(4) Uani 1 1 d . . . . .
Dy2 Dy 0.35429(2) 0.38579(2) 0.11935(2) 0.01476(4) Uani 1 1 d . . . . .
O6 O 0.60045(18) 0.52268(18) 0.47677(14) 0.0141(5) Uani 1 1 d . . . . .
O4 O 0.30871(19) 0.46571(19) 0.23984(15) 0.0156(5) Uani 1 1 d . . . . .
O2 O 0.46683(19) 0.39720(18) 0.25558(15) 0.0157(5) Uani 1 1 d . . . . .
O5 O 0.46741(19) 0.35142(18) 0.64300(15) 0.0158(5) Uani 1 1 d . . . . .
O1 O 0.1538(2) 0.2951(2) 0.06543(16) 0.0204(5) Uani 1 1 d . . . . .
O3 O 0.3738(2) 0.29466(19) 0.39378(15) 0.0181(5) Uani 1 1 d . . . . .
O8 O 0.5171(2) 0.5826(2) 0.18082(16) 0.0210(5) Uani 1 1 d . . . . .
H8 H 0.5138 0.6053 0.2334 0.031 Uiso 1 1 d R U . . .
O10 O 0.5062(2) 0.3981(2) 0.04157(16) 0.0210(5) Uani 1 1 d . . . . .
O7 O 0.3142(2) 0.4741(2) 0.01399(16) 0.0227(5) Uani 1 1 d . . . . .
H7 H 0.3747 0.5178 -0.0025 0.034 Uiso 1 1 d R U . . .
O9 O 0.3373(2) 0.2389(2) -0.00311(17) 0.0259(6) Uani 1 1 d . . . . .
N5 N 0.6314(2) 0.3807(2) 0.56111(18) 0.0147(6) Uani 1 1 d . . . . .
N3 N 0.2001(2) 0.3331(2) 0.33606(18) 0.0144(6) Uani 1 1 d . . . . .
N6 N 0.5795(3) 0.2816(2) 0.58554(19) 0.0186(6) Uani 1 1 d . . . . .
N4 N 0.1769(3) 0.2363(2) 0.3594(2) 0.0179(6) Uani 1 1 d . . . . .
N1 N 0.2473(2) 0.2065(2) 0.15156(18) 0.0173(6) Uani 1 1 d . . . . .
N2 N 0.1220(2) 0.1542(2) 0.13045(19) 0.0185(6) Uani 1 1 d . . . . .
C21 C 0.1276(3) 0.4383(3) 0.2732(2) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.5068(3) 0.3255(3) 0.2353(2) 0.0162(7) Uani 1 1 d . . . . .
C37 C 0.6950(3) 0.3798(3) 0.5067(2) 0.0169(7) Uani 1 1 d . . . . .
C16 C 0.2224(3) 0.4910(3) 0.2366(2) 0.0174(7) Uani 1 1 d . . . . .
C36 C 0.7547(3) 0.4777(3) 0.4753(2) 0.0155(7) Uani 1 1 d . . . . .
C31 C 0.7037(3) 0.5437(3) 0.4597(2) 0.0137(6) Uani 1 1 d . . . . .
C6 C 0.4281(3) 0.2080(3) 0.1992(2) 0.0174(7) Uani 1 1 d . . . . .
C39 C 0.5006(3) 0.2776(3) 0.6265(2) 0.0164(7) Uani 1 1 d . . . . .
C22 C 0.1088(3) 0.3430(3) 0.3069(2) 0.0176(7) Uani 1 1 d . . . . .
C24 C 0.2708(3) 0.2236(3) 0.3883(2) 0.0168(7) Uani 1 1 d . . . . .
C48 C 0.4415(3) 0.2945(3) -0.0059(2) 0.0204(7) Uani 1 1 d . . . . .
C32 C 0.7619(3) 0.6315(3) 0.4249(2) 0.0188(7) Uani 1 1 d . . . . .
H32 H 0.7270 0.6750 0.4130 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4780(3) 0.1408(3) 0.1770(2) 0.0225(8) Uani 1 1 d . . . . .
H5 H 0.4269 0.0616 0.1545 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2967(3) 0.1528(3) 0.1794(2) 0.0186(7) Uani 1 1 d . . . . .
C40 C 0.4407(3) 0.1761(3) 0.6555(2) 0.0192(7) Uani 1 1 d . . . . .
C17 C 0.2262(3) 0.5722(3) 0.1959(2) 0.0259(8) Uani 1 1 d . . . . .
H17 H 0.2877 0.6053 0.1686 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0863(3) 0.2095(3) 0.0871(2) 0.0188(7) Uani 1 1 d . . . . .
C4 C 0.5980(3) 0.1857(3) 0.1866(2) 0.0250(8) Uani 1 1 d . . . . .
H4A H 0.6286 0.1381 0.1695 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6290(3) 0.3696(3) 0.2466(2) 0.0208(7) Uani 1 1 d . . . . .
H2 H 0.6821 0.4484 0.2721 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2438(3) 0.1202(3) 0.4129(2) 0.0205(7) Uani 1 1 d . . . . .
C20 C 0.0449(3) 0.4753(3) 0.2716(2) 0.0251(8) Uani 1 1 d . . . . .
H20 H -0.0184 0.4421 0.2973 0.030 Uiso 1 1 calc R U . . .
C46 C 0.6389(3) 0.6279(3) 0.1819(3) 0.0313(9) Uani 1 1 d . . . . .
H46A H 0.6833 0.7090 0.2123 0.047 Uiso 1 1 calc R U . . .
H46B H 0.6433 0.6129 0.1193 0.047 Uiso 1 1 calc R U . . .
H46C H 0.6740 0.5927 0.2148 0.047 Uiso 1 1 calc R U . . .
C33 C 0.8693(3) 0.6565(3) 0.4073(2) 0.0226(8) Uani 1 1 d . . . . .
H33 H 0.9077 0.7169 0.3840 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2266(3) 0.0372(3) 0.1861(3) 0.0240(8) Uani 1 1 d . . . . .
H8A H 0.2815 0.0126 0.2080 0.036 Uiso 1 1 calc R U . . .
H8B H 0.1722 -0.0146 0.1260 0.036 Uiso 1 1 calc R U . . .
H8C H 0.1802 0.0380 0.2288 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0441(3) 0.1717(3) 0.0629(2) 0.0209(7) Uani 1 1 d . . . . .
C41 C 0.3253(3) 0.1356(3) 0.6618(2) 0.0240(8) Uani 1 1 d . . . . .
H41 H 0.2854 0.1750 0.6499 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7099(4) 0.2812(3) 0.4727(3) 0.0315(9) Uani 1 1 d . . . . .
H38A H 0.6338 0.2114 0.4593 0.047 Uiso 1 1 calc R U . . .
H38B H 0.7711 0.2834 0.5194 0.047 Uiso 1 1 calc R U . . .
H38C H 0.7346 0.2846 0.4172 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1427(4) 0.6047(4) 0.1946(3) 0.0332(9) Uani 1 1 d . . . . .
H18 H 0.1466 0.6594 0.1664 0.040 Uiso 1 1 calc R U . . .
C35 C 0.8635(3) 0.5049(3) 0.4564(2) 0.0212(7) Uani 1 1 d . . . . .
H35 H 0.8985 0.4610 0.4665 0.025 Uiso 1 1 calc R U . . .
C15 C -0.1317(3) 0.0635(3) 0.0520(2) 0.0230(8) Uani 1 1 d . . . . .
H15 H -0.1100 0.0094 0.0593 0.028 Uiso 1 1 calc R U . . .
C47 C 0.2070(3) 0.4566(4) -0.0432(3) 0.0350(10) Uani 1 1 d . . . . .
H47A H 0.1578 0.4661 -0.0058 0.052 Uiso 1 1 calc R U . . .
H47B H 0.1625 0.3805 -0.0863 0.052 Uiso 1 1 calc R U . . .
H47C H 0.2271 0.5112 -0.0768 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3298(4) 0.0889(3) 0.4186(2) 0.0267(8) Uani 1 1 d . . . . .
H30 H 0.4043 0.1344 0.4093 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4978(3) 0.1168(3) 0.6735(3) 0.0255(8) Uani 1 1 d . . . . .
H45 H 0.5771 0.1433 0.6700 0.031 Uiso 1 1 calc R U . . .
C14 C -0.2510(3) 0.0333(3) 0.0306(3) 0.0294(9) Uani 1 1 d . . . . .
H14 H -0.3109 -0.0413 0.0232 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6741(3) 0.3011(3) 0.2215(2) 0.0244(8) Uani 1 1 d . . . . .
H3 H 0.7572 0.3329 0.2281 0.029 Uiso 1 1 calc R U . . .
C23 C -0.0151(3) 0.2591(3) 0.3047(3) 0.0265(8) Uani 1 1 d . . . . .
H23A H -0.0167 0.2569 0.3666 0.040 Uiso 1 1 calc R U . . .
H23B H -0.0381 0.1847 0.2661 0.040 Uiso 1 1 calc R U . . .
H23C H -0.0715 0.2809 0.2800 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9211(3) 0.5928(3) 0.4239(2) 0.0248(8) Uani 1 1 d . . . . .
H34 H 0.9954 0.6100 0.4129 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0525(4) 0.5575(3) 0.2346(3) 0.0309(9) Uani 1 1 d . . . . .
H19 H -0.0033 0.5821 0.2362 0.037 Uiso 1 1 calc R U . . .
C49 C 0.4939(4) 0.2411(3) -0.0626(3) 0.0333(9) Uani 1 1 d . . . . .
H49A H 0.4296 0.1692 -0.1062 0.050 Uiso 1 1 calc R U . . .
H49B H 0.5491 0.2285 -0.0230 0.050 Uiso 1 1 calc R U . . .
H49C H 0.5373 0.2909 -0.0957 0.050 Uiso 1 1 calc R U . . .
C42 C 0.2675(4) 0.0388(3) 0.6849(3) 0.0304(9) Uani 1 1 d . . . . .
H42 H 0.1888 0.0127 0.6898 0.036 Uiso 1 1 calc R U . . .
C43 C 0.3245(4) -0.0197(3) 0.7009(3) 0.0358(10) Uani 1 1 d . . . . .
H43 H 0.2842 -0.0873 0.7153 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0769(3) 0.2500(3) 0.0516(3) 0.0295(9) Uani 1 1 d . . . . .
H11 H -0.0173 0.3245 0.0585 0.035 Uiso 1 1 calc R U . . .
C13 C -0.2828(3) 0.1116(4) 0.0201(3) 0.0341(10) Uani 1 1 d . . . . .
H13 H -0.3645 0.0910 0.0059 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1355(3) 0.0542(3) 0.4285(3) 0.0273(8) Uani 1 1 d . . . . .
H26 H 0.0778 0.0767 0.4260 0.033 Uiso 1 1 calc R U . . .
C12 C -0.1961(3) 0.2196(4) 0.0303(3) 0.0359(10) Uani 1 1 d . . . . .
H12 H -0.2181 0.2733 0.0228 0.043 Uiso 1 1 calc R U . . .
C44 C 0.4395(4) 0.0196(3) 0.6961(3) 0.0369(10) Uani 1 1 d . . . . .
H44 H 0.4790 -0.0201 0.7085 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1962(5) -0.0763(4) 0.4518(3) 0.0437(12) Uani 1 1 d . . . . .
H28 H 0.1793 -0.1443 0.4642 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1123(4) -0.0438(3) 0.4476(3) 0.0371(10) Uani 1 1 d . . . . .
H27 H 0.0384 -0.0890 0.4578 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3047(4) -0.0106(4) 0.4382(3) 0.0371(10) Uani 1 1 d . . . . .
H29 H 0.3625 -0.0331 0.4422 0.045 Uiso 1 1 calc R U . . .
O11 O 0.0135(2) -0.0255(2) 0.76866(17) 0.0288(6) Uani 1 1 d . . . . .
H11A H -0.0094 -0.0542 0.8090 0.043 Uiso 1 1 d R U . . .
C50 C 0.0738(4) 0.0941(3) 0.8049(3) 0.0419(11) Uani 1 1 d . . . . .
H50A H 0.0928 0.1272 0.7561 0.063 Uiso 1 1 calc R U . . .
H50B H 0.1479 0.1213 0.8525 0.063 Uiso 1 1 calc R U . . .
H50C H 0.0221 0.1158 0.8307 0.063 Uiso 1 1 calc R U . . .
H4 H 0.109(4) 0.180(3) 0.338(3) 0.028(11) Uiso 1 1 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
O6 Dy1 O6 70.66(8) . 2_666 ?
O6 Dy1 O4 136.28(7) 2_666 . ?
O6 Dy1 O4 151.54(7) . . ?
O6 Dy1 O2 90.91(7) . . ?
O6 Dy1 O5 84.42(8) . 2_666 ?
O6 Dy1 O3 79.92(8) . . ?
O6 Dy1 O3 72.17(8) 2_666 . ?
O6 Dy1 N5 69.08(8) 2_666 2_666 ?
O6 Dy1 N5 107.62(8) . 2_666 ?
O6 Dy1 N3 80.06(8) 2_666 . ?
O6 Dy1 N3 139.62(8) . . ?
O4 Dy1 O3 113.67(8) . . ?
O4 Dy1 N5 81.11(8) . 2_666 ?
O4 Dy1 N3 66.34(8) . . ?
O2 Dy1 O6 146.48(7) . 2_666 ?
O2 Dy1 O4 69.43(7) . . ?
O2 Dy1 O3 77.28(8) . . ?
O2 Dy1 N5 144.43(8) . 2_666 ?
O2 Dy1 N3 99.24(8) . . ?
O5 Dy1 O6 116.97(8) 2_666 2_666 ?
O5 Dy1 O4 74.68(8) 2_666 . ?
O5 Dy1 O2 87.54(8) 2_666 . ?
O5 Dy1 O3 157.90(7) 2_666 . ?
O5 Dy1 N5 65.17(8) 2_666 2_666 ?
O5 Dy1 N3 134.64(8) 2_666 . ?
O3 Dy1 N5 134.75(8) . 2_666 ?
O3 Dy1 N3 64.72(8) . . ?
N5 Dy1 N3 86.17(9) 2_666 . ?
O4 Dy2 O2 70.33(7) . . ?
O4 Dy2 O8 74.66(8) . . ?
O4 Dy2 O10 147.90(8) . . ?
O4 Dy2 O7 99.00(8) . . ?
O4 Dy2 O9 157.95(8) . . ?
O4 Dy2 N1 87.10(8) . . ?
O2 Dy2 O8 75.39(8) . . ?
O2 Dy2 O10 93.13(8) . . ?
O2 Dy2 O7 150.16(8) . . ?
O2 Dy2 O9 109.13(8) . . ?
O2 Dy2 N1 71.35(8) . . ?
O1 Dy2 O4 79.24(8) . . ?
O1 Dy2 O2 127.22(8) . . ?
O1 Dy2 O8 135.94(8) . . ?
O1 Dy2 O10 130.73(8) . . ?
O1 Dy2 O7 74.90(8) . . ?
O1 Dy2 O9 84.61(8) . . ?
O1 Dy2 N1 64.89(9) . . ?
O8 Dy2 O10 74.58(8) . . ?
O8 Dy2 N1 145.88(8) . . ?
O10 Dy2 N1 114.22(8) . . ?
O7 Dy2 O8 74.90(8) . . ?
O7 Dy2 O10 81.64(8) . . ?
O7 Dy2 O9 91.10(9) . . ?
O7 Dy2 N1 137.44(9) . . ?
O9 Dy2 O8 127.15(8) . . ?
O9 Dy2 O10 52.84(8) . . ?
O9 Dy2 N1 72.40(9) . . ?
Dy1 O6 Dy1 109.34(8) . 2_666 ?
C31 O6 Dy1 129.28(19) . . ?
C31 O6 Dy1 121.36(19) . 2_666 ?
Dy2 O4 Dy1 109.72(8) . . ?
C16 O4 Dy1 121.65(19) . . ?
C16 O4 Dy2 128.12(19) . . ?
Dy2 O2 Dy1 110.51(9) . . ?
C1 O2 Dy1 138.10(19) . . ?
C1 O2 Dy2 107.06(18) . . ?
C39 O5 Dy1 119.0(2) . 2_666 ?
C9 O1 Dy2 122.0(2) . . ?
C24 O3 Dy1 121.5(2) . . ?
Dy2 O8 H8 105.0 . . ?
C46 O8 Dy2 128.0(2) . . ?
C46 O8 H8 109.5 . . ?
C48 O10 Dy2 92.11(19) . . ?
Dy2 O7 H7 116.5 . . ?
C47 O7 Dy2 133.6(2) . . ?
C47 O7 H7 108.8 . . ?
C48 O9 Dy2 94.9(2) . . ?
N6 N5 Dy1 116.05(18) . 2_666 ?
C37 N5 Dy1 130.4(2) . 2_666 ?
C37 N5 N6 113.5(3) . . ?
N4 N3 Dy1 113.16(19) . . ?
C22 N3 Dy1 129.5(2) . . ?
C22 N3 N4 116.7(3) . . ?
C39 N6 N5 111.3(3) . . ?
N3 N4 H4 119(3) . . ?
C24 N4 N3 117.6(3) . . ?
C24 N4 H4 119(3) . . ?
N2 N1 Dy2 117.3(2) . . ?
C7 N1 Dy2 124.8(2) . . ?
C7 N1 N2 117.6(3) . . ?
C9 N2 N1 108.9(3) . . ?
C16 C21 C22 122.4(3) . . ?
C20 C21 C16 117.7(3) . . ?
C20 C21 C22 119.7(3) . . ?
O2 C1 C6 122.0(3) . . ?
O2 C1 C2 118.6(3) . . ?
C2 C1 C6 119.3(3) . . ?
N5 C37 C36 119.6(3) . . ?
N5 C37 C38 122.5(3) . . ?
C36 C37 C38 117.8(3) . . ?
O4 C16 C21 121.8(3) . . ?
O4 C16 C17 119.2(3) . . ?
C17 C16 C21 119.0(3) . . ?
C31 C36 C37 122.1(3) . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 C31 118.1(3) . . ?
O6 C31 C36 121.2(3) . . ?
O6 C31 C32 119.8(3) . . ?
C32 C31 C36 119.1(3) . . ?
C1 C6 C7 123.8(3) . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 118.4(3) . . ?
O5 C39 C40 117.5(3) . . ?
N6 C39 O5 126.9(3) . . ?
N6 C39 C40 115.5(3) . . ?
N3 C22 C21 118.6(3) . . ?
N3 C22 C23 121.9(3) . . ?
C21 C22 C23 119.5(3) . . ?
O3 C24 N4 121.5(3) . . ?
O3 C24 C25 122.0(3) . . ?
N4 C24 C25 116.5(3) . . ?
O10 C48 C49 119.3(3) . . ?
O9 C48 O10 119.6(3) . . ?
O9 C48 C49 121.0(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.9 . . ?
N1 C7 C6 116.8(3) . . ?
N1 C7 C8 123.1(3) . . ?
C6 C7 C8 120.0(3) . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 C45 118.4(3) . . ?
C45 C40 C39 120.7(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
O1 C9 N2 125.8(3) . . ?
O1 C9 C10 116.5(3) . . ?
N2 C9 C10 117.7(3) . . ?
C5 C4 H4A 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C3 C4 H4A 120.3 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C30 C25 C24 117.8(3) . . ?
C30 C25 C26 120.2(3) . . ?
C26 C25 C24 122.0(3) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.3(3) . . ?
C19 C20 H20 118.8 . . ?
O8 C46 H46A 109.5 . . ?
O8 C46 H46B 109.5 . . ?
O8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C10 C9 122.7(3) . . ?
C15 C10 C11 119.3(3) . . ?
C11 C10 C9 118.0(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41 119.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.3(3) . . ?
C34 C35 H35 118.9 . . ?
C10 C15 H15 119.8 . . ?
C10 C15 C14 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C25 C30 H30 120.5 . . ?
C25 C30 C29 118.9(4) . . ?
C29 C30 H30 120.5 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.9 . . ?
C50 O11 H11A 109.5 . . ?
O11 C50 H50A 109.5 . . ?
O11 C50 H50B 109.5 . . ?
O11 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
Dy1 O6 2.312(2) . ?
Dy1 O6 2.335(2) 2_666 ?
Dy1 O4 2.358(2) . ?
Dy1 O2 2.333(2) . ?
Dy1 O5 2.328(2) 2_666 ?
Dy1 O3 2.409(2) . ?
Dy1 N5 2.508(3) 2_666 ?
Dy1 N3 2.535(3) . ?
Dy2 O4 2.318(2) . ?
Dy2 O2 2.320(2) . ?
Dy2 O1 2.249(2) . ?
Dy2 O8 2.456(2) . ?
Dy2 O10 2.470(2) . ?
Dy2 O7 2.386(2) . ?
Dy2 O9 2.431(2) . ?
Dy2 N1 2.471(3) . ?
O6 Dy1 2.335(2) 2_666 ?
O6 C31 1.340(4) . ?
O4 C16 1.337(4) . ?
O2 C1 1.352(4) . ?
O5 Dy1 2.328(2) 2_666 ?
O5 C39 1.304(4) . ?
O1 C9 1.281(4) . ?
O3 C24 1.238(4) . ?
O8 H8 0.8401 . ?
O8 C46 1.426(4) . ?
O10 C48 1.279(4) . ?
O7 H7 0.8723 . ?
O7 C47 1.427(4) . ?
O9 C48 1.244(4) . ?
N5 Dy1 2.508(3) 2_666 ?
N5 N6 1.411(4) . ?
N5 C37 1.293(4) . ?
N3 N4 1.394(4) . ?
N3 C22 1.296(4) . ?
N6 C39 1.297(4) . ?
N4 C24 1.350(4) . ?
N4 H4 0.83(4) . ?
N1 N2 1.408(4) . ?
N1 C7 1.298(4) . ?
N2 C9 1.318(4) . ?
C21 C16 1.412(5) . ?
C21 C22 1.473(5) . ?
C21 C20 1.411(5) . ?
C1 C6 1.415(5) . ?
C1 C2 1.398(5) . ?
C37 C36 1.473(5) . ?
C37 C38 1.505(5) . ?
C16 C17 1.404(5) . ?
C36 C31 1.412(4) . ?
C36 C35 1.404(4) . ?
C31 C32 1.398(5) . ?
C6 C5 1.408(5) . ?
C6 C7 1.480(5) . ?
C39 C40 1.490(4) . ?
C22 C23 1.502(5) . ?
C24 C25 1.482(5) . ?
C48 C49 1.503(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(5) . ?
C7 C8 1.497(5) . ?
C40 C41 1.386(5) . ?
C40 C45 1.398(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(5) . ?
C9 C10 1.498(5) . ?
C4 H4A 0.9500 . ?
C4 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(5) . ?
C25 C30 1.391(5) . ?
C25 C26 1.395(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.368(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.395(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C15 1.381(5) . ?
C10 C11 1.392(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.374(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.399(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(6) . ?
C3 H3 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C34 H34 0.9500 . ?
C19 H19 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.381(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(5) . ?
C12 H12 0.9500 . ?
C44 H44 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.376(6) . ?
C28 C29 1.382(6) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
O11 H11A 0.8401 . ?
O11 C50 1.431(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
Dy1 O6 C31 C36 58.3(4) 2_666 . . . ?
Dy1 O6 C31 C36 -119.5(3) . . . . ?
Dy1 O6 C31 C32 -122.4(3) 2_666 . . . ?
Dy1 O6 C31 C32 59.8(4) . . . . ?
Dy1 O4 C16 C21 -54.5(4) . . . . ?
Dy1 O4 C16 C17 125.4(3) . . . . ?
Dy1 O2 C1 C6 87.2(4) . . . . ?
Dy1 O2 C1 C2 -95.7(4) . . . . ?
Dy1 O5 C39 N6 -11.5(4) 2_666 . . . ?
Dy1 O5 C39 C40 169.8(2) 2_666 . . . ?
Dy1 O3 C24 N4 10.6(4) . . . . ?
Dy1 O3 C24 C25 -169.5(2) . . . . ?
Dy1 N5 N6 C39 8.2(3) 2_666 . . . ?
Dy1 N5 C37 C36 3.6(5) 2_666 . . . ?
Dy1 N5 C37 C38 -175.7(3) 2_666 . . . ?
Dy1 N3 N4 C24 -9.0(3) . . . . ?
Dy1 N3 C22 C21 15.0(4) . . . . ?
Dy1 N3 C22 C23 -166.3(2) . . . . ?
Dy2 O4 C16 C21 116.4(3) . . . . ?
Dy2 O4 C16 C17 -63.7(4) . . . . ?
Dy2 O2 C1 C6 -65.8(3) . . . . ?
Dy2 O2 C1 C2 111.3(3) . . . . ?
Dy2 O1 C9 N2 -10.5(5) . . . . ?
Dy2 O1 C9 C10 167.6(2) . . . . ?
Dy2 O10 C48 O9 7.4(3) . . . . ?
Dy2 O10 C48 C49 -171.3(3) . . . . ?
Dy2 O9 C48 O10 -7.6(3) . . . . ?
Dy2 O9 C48 C49 171.1(3) . . . . ?
Dy2 N1 N2 C9 6.8(3) . . . . ?
Dy2 N1 C7 C6 4.6(4) . . . . ?
Dy2 N1 C7 C8 -171.5(2) . . . . ?
O6 C31 C32 C33 179.3(3) . . . . ?
O4 C16 C17 C18 -176.9(3) . . . . ?
O2 C1 C6 C5 177.5(3) . . . . ?
O2 C1 C6 C7 0.8(5) . . . . ?
O2 C1 C2 C3 -175.8(3) . . . . ?
O5 C39 C40 C41 27.6(5) . . . . ?
O5 C39 C40 C45 -155.1(3) . . . . ?
O1 C9 C10 C15 156.8(3) . . . . ?
O1 C9 C10 C11 -23.5(5) . . . . ?
O3 C24 C25 C30 -17.2(5) . . . . ?
O3 C24 C25 C26 164.0(3) . . . . ?
N5 N6 C39 O5 1.6(5) . . . . ?
N5 N6 C39 C40 -179.8(3) . . . . ?
N5 C37 C36 C31 -33.8(5) . . . . ?
N5 C37 C36 C35 148.8(3) . . . . ?
N3 N4 C24 O3 -0.2(5) . . . . ?
N3 N4 C24 C25 179.9(3) . . . . ?
N6 N5 C37 C36 180.0(3) . . . . ?
N6 N5 C37 C38 0.6(5) . . . . ?
N6 C39 C40 C41 -151.2(3) . . . . ?
N6 C39 C40 C45 26.1(5) . . . . ?
N4 N3 C22 C21 -174.2(3) . . . . ?
N4 N3 C22 C23 4.5(5) . . . . ?
N4 C24 C25 C30 162.7(3) . . . . ?
N4 C24 C25 C26 -16.1(5) . . . . ?
N1 N2 C9 O1 1.6(5) . . . . ?
N1 N2 C9 C10 -176.5(3) . . . . ?
N2 N1 C7 C6 178.7(3) . . . . ?
N2 N1 C7 C8 2.6(5) . . . . ?
N2 C9 C10 C15 -24.8(5) . . . . ?
N2 C9 C10 C11 154.8(3) . . . . ?
C21 C16 C17 C18 2.9(5) . . . . ?
C21 C20 C19 C18 1.8(6) . . . . ?
C1 C6 C5 C4 -2.0(5) . . . . ?
C1 C6 C7 N1 33.9(5) . . . . ?
C1 C6 C7 C8 -149.8(3) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C37 N5 N6 C39 -168.7(3) . . . . ?
C37 C36 C31 O6 3.0(5) . . . . ?
C37 C36 C31 C32 -176.3(3) . . . . ?
C37 C36 C35 C34 177.7(3) . . . . ?
C16 C21 C22 N3 26.5(5) . . . . ?
C16 C21 C22 C23 -152.2(3) . . . . ?
C16 C21 C20 C19 1.4(5) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C36 C31 C32 C33 -1.4(5) . . . . ?
C36 C35 C34 C33 -1.2(6) . . . . ?
C31 C36 C35 C34 0.2(5) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
C6 C5 C4 C3 1.6(5) . . . . ?
C39 C40 C41 C42 177.3(3) . . . . ?
C39 C40 C45 C44 -176.9(4) . . . . ?
C22 N3 N4 C24 178.8(3) . . . . ?
C22 C21 C16 O4 -7.8(5) . . . . ?
C22 C21 C16 C17 172.4(3) . . . . ?
C22 C21 C20 C19 -174.8(4) . . . . ?
C24 C25 C30 C29 -177.5(3) . . . . ?
C24 C25 C26 C27 177.3(3) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C5 C6 C7 N1 -142.8(3) . . . . ?
C5 C6 C7 C8 33.4(5) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C7 N1 N2 C9 -167.7(3) . . . . ?
C7 C6 C5 C4 175.0(3) . . . . ?
C40 C41 C42 C43 -0.9(6) . . . . ?
C40 C45 C44 C43 0.2(6) . . . . ?
C17 C18 C19 C20 -2.7(6) . . . . ?
C9 C10 C15 C14 179.3(3) . . . . ?
C9 C10 C11 C12 -179.2(3) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
C2 C1 C6 C7 -176.3(3) . . . . ?
C25 C30 C29 C28 -0.1(6) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C20 C21 C16 O4 176.1(3) . . . . ?
C20 C21 C16 C17 -3.7(5) . . . . ?
C20 C21 C22 N3 -157.5(3) . . . . ?
C20 C21 C22 C23 23.8(5) . . . . ?
C10 C15 C14 C13 -0.1(6) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C41 C40 C45 C44 0.5(6) . . . . ?
C41 C42 C43 C44 1.7(6) . . . . ?
C38 C37 C36 C31 145.6(3) . . . . ?
C38 C37 C36 C35 -31.9(5) . . . . ?
C35 C36 C31 O6 -179.6(3) . . . . ?
C35 C36 C31 C32 1.1(5) . . . . ?
C15 C10 C11 C12 0.5(6) . . . . ?
C15 C14 C13 C12 0.4(6) . . . . ?
C30 C25 C26 C27 -1.5(6) . . . . ?
C45 C40 C41 C42 -0.1(5) . . . . ?
C14 C13 C12 C11 -0.3(6) . . . . ?
C42 C43 C44 C45 -1.3(7) . . . . ?
C11 C10 C15 C14 -0.4(5) . . . . ?
C26 C25 C30 C29 1.3(5) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C29 C28 C27 C26 0.8(7) . . . . ?
