#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:28:30 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572711.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_1572711
loop_
_publ_author_name
'Wang, Yafu'
'Zeng, Zhaopeng'
'Luo, Shuchang'
'Guo, Yan'
'Liu, Xiangyu'
_publ_section_title
;
 Enhancing the single-molecule magnetic performance of β-diketonate
 Dy(III) complexes by modulating the coordination microenvironment and
 magnetic interaction: from a mononuclear to a dinuclear structure.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17272
_journal_page_last               17280
_journal_paper_doi               10.1039/d4dt02179g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C43 H48 Dy N2 O6'
_chemical_formula_sum            'C43 H48 Dy N2 O6'
_chemical_formula_weight         851.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                104.710(4)
_cell_angle_beta                 90.508(4)
_cell_angle_gamma                116.886(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4689(18)
_cell_length_b                   12.5848(17)
_cell_length_c                   15.1880(18)
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      51.316
_cell_measurement_theta_min      6.245
_cell_volume                     2034.7(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            32561
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.728
_diffrn_reflns_theta_min         2.155
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7586
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0209
_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)+(0.0238P)²+0.7927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6979
_reflns_number_total             7586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02179g2.cif
_cod_data_source_block           qyy19-1
_cod_depositor_comments
'Adding full bibliography for 1572711--1572713.cif.'
_cod_database_code               1572711
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C28 \\sim C30A-C28 \\sim C29A-C28 \\sim C29-C28 \\sim C28-C27A \\sim
C28-C27
 with sigma of 0.02
 C30A-C29A \\sim C30A-C27A \\sim C29A-C27A
 with sigma of 0.02
 C16A-C15 \\sim C16-C15 \\sim C15-C14A \\sim C15-C14 \\sim C17A-C15 \\sim
C17-C15
 with sigma of 0.02
 C16A-C14A \\sim C17A-C14A \\sim C17A-C16A
 with sigma of 0.02
3. Rigid bond restraints
 C28, C30A, C27, C27A, C29, C29A, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16, C14A, C14, C17A, C17, C16A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C5, C1, C2, C3, C4, C2A, C3A, C4A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C28 \\sim C30A \\sim C27 \\sim C27A \\sim C29 \\sim C29A \\sim C30: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C16A \\sim C17 \\sim C17A \\sim C14 \\sim C14A \\sim C15: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C5 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C2A \\sim C3A \\sim C4A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
5. Same fragment restrains
{C5, C1, C2A, C3A, C4A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C5, C1, C2, C3, C4}
6. Others
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(3)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C46(H46), C6(H6), C8(H8), C10(H10), C11(H11), C45(H45), C12(H12),
 C13(H13), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C34(H34), C35(H35),
  C36(H36), C38(H38), C39(H39), C40(H40), C41(H41)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C2A(H2AA,H2AB,H2AC),
 C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C30A(H30D,H30E,H30F), C27A(H27D,H27E,H27F), C29A(H29D,H29E,H29F),
 C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C14A(H14D,H14E,H14F)
;
_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
C43 C 0.5335(2) 0.4756(2) 0.52261(15) 0.0385(5) Uani 1 1 d . . . . .
C44 C 0.5856(3) 0.4411(3) 0.65187(17) 0.0519(6) Uani 1 1 d . . . . .
H44 H 0.582122 0.445093 0.713688 0.062 Uiso 1 1 calc R U . . .
C46 C 0.6502(3) 0.3794(3) 0.51237(18) 0.0575(7) Uani 1 1 d . . . . .
H46 H 0.694375 0.344562 0.478880 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8339(2) 0.5295(3) 0.29313(18) 0.0515(6) Uani 1 1 d D U . . .
C1 C 0.9597(3) 0.5398(3) 0.3156(2) 0.0660(8) Uani 1 1 d D U . . .
C2 C 1.0129(6) 0.6262(7) 0.4111(4) 0.121(3) Uani 0.781(7) 1 d D U P A 1
H2A H 0.957074 0.597073 0.453075 0.181 Uiso 0.781(7) 1 calc R U P A 1
H2B H 1.027737 0.708277 0.412145 0.181 Uiso 0.781(7) 1 calc R U P A 1
H2C H 1.088073 0.628322 0.429100 0.181 Uiso 0.781(7) 1 calc R U P A 1
C3 C 1.0467(5) 0.5841(9) 0.2475(5) 0.130(3) Uani 0.781(7) 1 d D U P A 1
H3A H 1.071954 0.670565 0.255038 0.194 Uiso 0.781(7) 1 calc R U P A 1
H3B H 1.006444 0.536400 0.185904 0.194 Uiso 0.781(7) 1 calc R U P A 1
H3C H 1.116601 0.573394 0.258650 0.194 Uiso 0.781(7) 1 calc R U P A 1
C4 C 0.9431(5) 0.4125(6) 0.3162(6) 0.118(2) Uani 0.781(7) 1 d D U P A 1
H4A H 1.019213 0.420211 0.338717 0.177 Uiso 0.781(7) 1 calc R U P A 1
H4B H 0.915424 0.357019 0.254777 0.177 Uiso 0.781(7) 1 calc R U P A 1
H4C H 0.884147 0.379920 0.355362 0.177 Uiso 0.781(7) 1 calc R U P A 1
C2A C 0.9639(16) 0.499(3) 0.3963(16) 0.114(7) Uani 0.219(7) 1 d D U P A 2
H2AA H 1.045800 0.518034 0.415002 0.171 Uiso 0.219(7) 1 calc R U P A 2
H2AB H 0.911919 0.411289 0.381988 0.171 Uiso 0.219(7) 1 calc R U P A 2
H2AC H 0.936943 0.542047 0.445364 0.171 Uiso 0.219(7) 1 calc R U P A 2
C3A C 1.0577(12) 0.6782(13) 0.3323(18) 0.099(6) Uani 0.219(7) 1 d D U P A 2
H3AA H 1.050346 0.728423 0.388690 0.149 Uiso 0.219(7) 1 calc R U P A 2
H3AB H 1.045892 0.707212 0.282166 0.149 Uiso 0.219(7) 1 calc R U P A 2
H3AC H 1.137189 0.684045 0.336128 0.149 Uiso 0.219(7) 1 calc R U P A 2
C4A C 0.9784(19) 0.464(3) 0.2298(14) 0.128(8) Uani 0.219(7) 1 d D U P A 2
H4AA H 1.048524 0.454123 0.242344 0.192 Uiso 0.219(7) 1 calc R U P A 2
H4AB H 0.990593 0.505352 0.182904 0.192 Uiso 0.219(7) 1 calc R U P A 2
H4AC H 0.908157 0.383516 0.209108 0.192 Uiso 0.219(7) 1 calc R U P A 2
C6 C 0.8181(3) 0.5945(3) 0.2363(2) 0.0595(7) Uani 1 1 d . . . . .
H6 H 0.885408 0.642009 0.211884 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7097(2) 0.5934(2) 0.21376(17) 0.0488(6) Uani 1 1 d . . . . .
C8 C 0.8106(4) 0.7838(3) 0.1567(3) 0.0873(11) Uani 1 1 d . . . . .
H8 H 0.882549 0.810556 0.194377 0.105 Uiso 1 1 calc R U . . .
C9 C 0.7078(3) 0.6758(3) 0.1581(2) 0.0588(7) Uani 1 1 d . . . . .
C10 C 0.6023(3) 0.6396(4) 0.1021(2) 0.0747(9) Uani 1 1 d . . . . .
H10 H 0.531986 0.568529 0.102755 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6010(5) 0.7096(5) 0.0444(3) 0.1087(16) Uani 1 1 d . . . . .
H11 H 0.529661 0.684507 0.006652 0.130 Uiso 1 1 calc R U . . .
C45 C 0.6479(3) 0.3855(3) 0.60354(18) 0.0604(7) Uani 1 1 d . . . . .
H45 H 0.687497 0.352932 0.631781 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7023(7) 0.8134(6) 0.0429(4) 0.129(2) Uani 1 1 d . . . . .
H12 H 0.701164 0.858697 0.003451 0.155 Uiso 1 1 calc R U . . .
C13 C 0.8056(6) 0.8513(4) 0.0993(4) 0.1185(19) Uani 1 1 d . . . . .
H13 H 0.874501 0.924067 0.099286 0.142 Uiso 1 1 calc R U . . .
C14 C 0.1917(8) 0.0076(6) 0.3892(5) 0.112(3) Uani 0.678(7) 1 d D U P B 1
H14A H 0.274399 0.022367 0.391181 0.168 Uiso 0.678(7) 1 calc R U P B 1
H14B H 0.148479 -0.041623 0.328633 0.168 Uiso 0.678(7) 1 calc R U P B 1
H14C H 0.153824 -0.035990 0.432973 0.168 Uiso 0.678(7) 1 calc R U P B 1
C15 C 0.1893(3) 0.1327(3) 0.4132(2) 0.0647(8) Uani 1 1 d D U . . .
C16 C 0.2564(7) 0.2049(7) 0.5107(4) 0.105(3) Uani 0.678(7) 1 d D U P B 1
H16A H 0.216246 0.158352 0.552312 0.157 Uiso 0.678(7) 1 calc R U P B 1
H16B H 0.256769 0.283909 0.528355 0.157 Uiso 0.678(7) 1 calc R U P B 1
H16C H 0.338543 0.217855 0.512812 0.157 Uiso 0.678(7) 1 calc R U P B 1
C17 C 0.0579(5) 0.1057(9) 0.4074(5) 0.112(3) Uani 0.678(7) 1 d D U P B 1
H17A H 0.017921 0.056236 0.447349 0.168 Uiso 0.678(7) 1 calc R U P B 1
H17B H 0.018315 0.061113 0.345229 0.168 Uiso 0.678(7) 1 calc R U P B 1
H17C H 0.054123 0.182609 0.425811 0.168 Uiso 0.678(7) 1 calc R U P B 1
C18 C 0.2611(2) 0.2016(2) 0.34568(18) 0.0508(6) Uani 1 1 d . . . . .
C19 C 0.2013(2) 0.2235(3) 0.2797(2) 0.0600(7) Uani 1 1 d . . . . .
H19 H 0.119563 0.201513 0.281675 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2555(2) 0.2759(2) 0.21142(17) 0.0457(6) Uani 1 1 d . . . . .
C21 C 0.1805(2) 0.2938(3) 0.14444(18) 0.0502(6) Uani 1 1 d . . . . .
C22 C -0.0076(3) 0.2416(5) 0.0582(3) 0.1059(15) Uani 1 1 d . . . . .
H22 H -0.091210 0.191471 0.042917 0.127 Uiso 1 1 calc R U . . .
C23 C 0.0501(4) 0.3337(5) 0.0185(3) 0.0986(13) Uani 1 1 d . . . . .
H23 H 0.006460 0.346666 -0.023934 0.118 Uiso 1 1 calc R U . . .
C24 C 0.1712(4) 0.4065(3) 0.0407(2) 0.0760(9) Uani 1 1 d . . . . .
H24 H 0.210761 0.470461 0.014089 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2373(3) 0.3870(3) 0.10279(18) 0.0564(7) Uani 1 1 d . . . . .
H25 H 0.321016 0.437274 0.116658 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6139(2) 0.1247(2) 0.27390(17) 0.0477(6) Uani 1 1 d . . . . .
C27 C 0.5425(15) 0.0162(12) 0.3954(9) 0.105(3) Uani 0.468(11) 1 d D U P C 1
H27A H 0.561887 0.093379 0.440796 0.158 Uiso 0.468(11) 1 calc R U P C 1
H27B H 0.549342 -0.040061 0.424705 0.158 Uiso 0.468(11) 1 calc R U P C 1
H27C H 0.460900 -0.019755 0.365032 0.158 Uiso 0.468(11) 1 calc R U P C 1
C28 C 0.6314(3) 0.0405(3) 0.3241(2) 0.0658(8) Uani 1 1 d D U . . .
C29 C 0.5876(13) -0.0902(9) 0.2591(8) 0.094(3) Uani 0.468(11) 1 d D U P C 1
H29A H 0.506419 -0.121062 0.229834 0.141 Uiso 0.468(11) 1 calc R U P C 1
H29B H 0.588320 -0.144269 0.293461 0.141 Uiso 0.468(11) 1 calc R U P C 1
H29C H 0.640456 -0.087354 0.213208 0.141 Uiso 0.468(11) 1 calc R U P C 1
C30 C 0.7603(10) 0.1001(14) 0.3638(12) 0.129(4) Uani 0.468(11) 1 d D U P C 1
H30A H 0.810316 0.118393 0.316424 0.194 Uiso 0.468(11) 1 calc R U P C 1
H30B H 0.774500 0.044888 0.389843 0.194 Uiso 0.468(11) 1 calc R U P C 1
H30C H 0.779942 0.175945 0.410918 0.194 Uiso 0.468(11) 1 calc R U P C 1
C31 C 0.6232(2) 0.1847(2) 0.13046(15) 0.0411(5) Uani 1 1 d . . . . .
C32 C 0.6582(2) 0.1693(2) 0.03540(16) 0.0432(5) Uani 1 1 d . . . . .
C34 C 0.7006(3) 0.2690(3) -0.00026(19) 0.0585(7) Uani 1 1 d . . . . .
H34 H 0.704701 0.343828 0.033578 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7374(3) 0.2577(3) -0.0868(2) 0.0753(9) Uani 1 1 d . . . . .
H35 H 0.767596 0.325811 -0.110085 0.090 Uiso 1 1 calc R U . . .
C36 C 0.7294(3) 0.1474(4) -0.1379(2) 0.0753(9) Uani 1 1 d . . . . .
H36 H 0.754198 0.140754 -0.195756 0.090 Uiso 1 1 calc R U . . .
C38 C 0.6506(2) 0.0575(3) -0.01764(18) 0.0515(6) Uani 1 1 d . . . . .
H38 H 0.621991 -0.010806 0.005354 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6854(3) 0.0475(3) -0.1046(2) 0.0643(8) Uani 1 1 d . . . . .
H39 H 0.678625 -0.027890 -0.140188 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6404(3) 0.1179(3) 0.18381(17) 0.0510(6) Uani 1 1 d . . . . .
H40 H 0.671844 0.064539 0.157970 0.061 Uiso 1 1 calc R U . . .
C41 C 0.0566(3) 0.2211(4) 0.1218(2) 0.0805(10) Uani 1 1 d . . . . .
H41 H 0.015580 0.158093 0.149020 0.097 Uiso 1 1 calc R U . . .
Dy1 Dy 0.54059(2) 0.35361(2) 0.29068(2) 0.03633(5) Uani 1 1 d . . . . .
N1 N 0.59046(18) 0.4223(2) 0.47032(13) 0.0438(5) Uani 1 1 d . . . . .
N2 N 0.52947(18) 0.49006(19) 0.61241(13) 0.0428(5) Uani 1 1 d . . . . .
O1 O 0.37295(16) 0.23384(17) 0.35316(12) 0.0529(4) Uani 1 1 d . . . . .
O2 O 0.36699(15) 0.31370(16) 0.20232(11) 0.0463(4) Uani 1 1 d . . . . .
O3 O 0.60811(16) 0.52377(16) 0.23389(12) 0.0490(4) Uani 1 1 d . . . . .
O4 O 0.74905(15) 0.46002(17) 0.32903(12) 0.0516(4) Uani 1 1 d . . . . .
O5 O 0.58067(16) 0.26057(16) 0.15514(11) 0.0459(4) Uani 1 1 d . . . . .
O6 O 0.57719(17) 0.19842(17) 0.31746(11) 0.0514(4) Uani 1 1 d . . . . .
C30A C 0.6323(13) 0.0861(11) 0.4266(5) 0.102(3) Uani 0.532(11) 1 d D U P C 2
H30D H 0.705857 0.162102 0.452763 0.153 Uiso 0.532(11) 1 calc R U P C 2
H30E H 0.627789 0.024306 0.454857 0.153 Uiso 0.532(11) 1 calc R U P C 2
H30F H 0.563652 0.100716 0.437281 0.153 Uiso 0.532(11) 1 calc R U P C 2
C27A C 0.5392(12) -0.0898(10) 0.2830(10) 0.133(5) Uani 0.532(11) 1 d D U P C 2
H27D H 0.461974 -0.101032 0.300985 0.200 Uiso 0.532(11) 1 calc R U P C 2
H27E H 0.562047 -0.143426 0.304074 0.200 Uiso 0.532(11) 1 calc R U P C 2
H27F H 0.533203 -0.109957 0.217221 0.200 Uiso 0.532(11) 1 calc R U P C 2
C29A C 0.7589(8) 0.0483(12) 0.3135(8) 0.103(3) Uani 0.532(11) 1 d D U P C 2
H29D H 0.760505 0.010377 0.250516 0.154 Uiso 0.532(11) 1 calc R U P C 2
H29E H 0.774551 0.005454 0.351870 0.154 Uiso 0.532(11) 1 calc R U P C 2
H29F H 0.820008 0.134012 0.331720 0.154 Uiso 0.532(11) 1 calc R U P C 2
C16A C 0.1446(15) 0.2184(12) 0.4734(9) 0.112(5) Uani 0.322(7) 1 d D U P B 2
H16D H 0.097869 0.179172 0.516404 0.168 Uiso 0.322(7) 1 calc R U P B 2
H16E H 0.094816 0.233854 0.435023 0.168 Uiso 0.322(7) 1 calc R U P B 2
H16F H 0.213177 0.295866 0.506210 0.168 Uiso 0.322(7) 1 calc R U P B 2
C17A C 0.0794(11) 0.0131(10) 0.3580(9) 0.101(5) Uani 0.322(7) 1 d D U P B 2
H17D H 0.105866 -0.035018 0.312763 0.152 Uiso 0.322(7) 1 calc R U P B 2
H17E H 0.025965 0.033128 0.327959 0.152 Uiso 0.322(7) 1 calc R U P B 2
H17F H 0.037102 -0.034267 0.398647 0.152 Uiso 0.322(7) 1 calc R U P B 2
C14A C 0.2691(11) 0.1091(16) 0.4695(11) 0.120(6) Uani 0.322(7) 1 d D U P B 2
H14D H 0.238205 0.100050 0.526270 0.180 Uiso 0.322(7) 1 calc R U P B 2
H14E H 0.349725 0.177831 0.482213 0.180 Uiso 0.322(7) 1 calc R U P B 2
H14F H 0.271030 0.034248 0.436434 0.180 Uiso 0.322(7) 1 calc R U P B 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'
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
N1 C43 C43 117.3(2) . 2_666 ?
N1 C43 N2 126.6(2) . . ?
N2 C43 C43 116.1(2) . 2_666 ?
C45 C44 H44 119.1 . . ?
N2 C44 H44 119.1 . . ?
N2 C44 C45 121.7(2) . . ?
C45 C46 H46 119.2 . . ?
N1 C46 H46 119.2 . . ?
N1 C46 C45 121.6(2) . . ?
C6 C5 C1 120.6(2) . . ?
O4 C5 C1 115.9(2) . . ?
O4 C5 C6 123.5(2) . . ?
C5 C1 C3A 108.3(6) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 C3 110.5(5) . . ?
C2 C1 C4 107.7(5) . . ?
C3 C1 C5 114.1(3) . . ?
C4 C1 C5 108.8(3) . . ?
C4 C1 C3 107.9(5) . . ?
C2A C1 C5 110.4(7) . . ?
C2A C1 C3A 110.5(13) . . ?
C2A C1 C4A 114.4(15) . . ?
C4A C1 C5 105.2(8) . . ?
C4A C1 C3A 107.7(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1 C4A H4AA 109.5 . . ?
C1 C4A H4AB 109.5 . . ?
C1 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5 C6 H6 117.6 . . ?
C7 C6 C5 124.9(2) . . ?
C7 C6 H6 117.6 . . ?
C6 C7 C9 119.3(2) . . ?
O3 C7 C6 124.8(2) . . ?
O3 C7 C9 115.9(2) . . ?
C9 C8 H8 120.1 . . ?
C13 C8 H8 120.1 . . ?
C13 C8 C9 119.8(5) . . ?
C8 C9 C7 122.4(3) . . ?
C10 C9 C7 119.1(3) . . ?
C10 C9 C8 118.5(3) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.7 . . ?
C44 C45 H45 121.0 . . ?
C46 C45 C44 118.0(2) . . ?
C46 C45 H45 121.0 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C14 C15 C18 106.3(3) . . ?
C16 C15 C14 106.9(5) . . ?
C16 C15 C18 109.2(3) . . ?
C17 C15 C14 108.0(5) . . ?
C17 C15 C16 111.4(5) . . ?
C17 C15 C18 114.7(3) . . ?
C16A C15 C18 105.9(5) . . ?
C17A C15 C18 108.4(5) . . ?
C17A C15 C16A 108.7(7) . . ?
C14A C15 C18 109.9(5) . . ?
C14A C15 C16A 111.2(8) . . ?
C14A C15 C17A 112.4(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 120.0(2) . . ?
O1 C18 C15 116.5(2) . . ?
O1 C18 C19 123.5(2) . . ?
C18 C19 H19 117.8 . . ?
C20 C19 C18 124.4(2) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 C21 119.0(2) . . ?
O2 C20 C19 124.5(2) . . ?
O2 C20 C21 116.4(2) . . ?
C25 C21 C20 119.2(2) . . ?
C41 C21 C20 123.0(3) . . ?
C41 C21 C25 117.8(3) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C41 120.8(4) . . ?
C41 C22 H22 119.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C21 C25 C24 120.8(3) . . ?
C21 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C40 C26 C28 119.5(2) . . ?
O6 C26 C28 117.3(2) . . ?
O6 C26 C40 123.1(2) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C26 C28 C27 108.7(5) . . ?
C26 C28 C29A 109.5(5) . . ?
C29 C28 C26 110.7(6) . . ?
C29 C28 C27 102.0(6) . . ?
C30 C28 C26 108.4(5) . . ?
C30 C28 C27 114.1(7) . . ?
C30 C28 C29 112.8(9) . . ?
C30A C28 C26 111.0(4) . . ?
C30A C28 C29A 105.4(5) . . ?
C27A C28 C26 110.2(6) . . ?
C27A C28 C30A 112.8(6) . . ?
C27A C28 C29A 107.9(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C31 C32 118.6(2) . . ?
O5 C31 C32 115.9(2) . . ?
O5 C31 C40 125.5(2) . . ?
C34 C32 C31 119.2(2) . . ?
C34 C32 C38 118.7(2) . . ?
C38 C32 C31 122.1(2) . . ?
C32 C34 H34 120.0 . . ?
C32 C34 C35 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C39 C36 C35 120.2(3) . . ?
C39 C36 H36 119.9 . . ?
C32 C38 H38 119.8 . . ?
C39 C38 C32 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C36 C39 C38 120.2(3) . . ?
C36 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C26 C40 H40 117.6 . . ?
C31 C40 C26 124.7(2) . . ?
C31 C40 H40 117.6 . . ?
C21 C41 C22 120.2(3) . . ?
C21 C41 H41 119.9 . . ?
C22 C41 H41 119.9 . . ?
N1 Dy1 N2 61.46(6) . 2_666 ?
O1 Dy1 N1 69.84(6) . . ?
O1 Dy1 N2 74.45(7) . 2_666 ?
O2 Dy1 N1 128.20(6) . . ?
O2 Dy1 N2 75.43(6) . 2_666 ?
O2 Dy1 O1 72.14(6) . . ?
O2 Dy1 O6 123.41(7) . . ?
O3 Dy1 N1 111.46(6) . . ?
O3 Dy1 N2 71.62(6) . 2_666 ?
O3 Dy1 O1 138.96(6) . . ?
O3 Dy1 O2 77.50(6) . . ?
O3 Dy1 O6 146.74(6) . . ?
O4 Dy1 N1 72.18(6) . . ?
O4 Dy1 N2 103.19(7) . 2_666 ?
O4 Dy1 O1 137.53(6) . . ?
O4 Dy1 O2 149.62(6) . . ?
O4 Dy1 O3 73.47(6) . . ?
O4 Dy1 O6 79.61(7) . . ?
O5 Dy1 N1 145.62(6) . . ?
O5 Dy1 N2 151.03(6) . 2_666 ?
O5 Dy1 O1 118.64(7) . . ?
O5 Dy1 O2 84.11(6) . . ?
O5 Dy1 O3 84.20(6) . . ?
O5 Dy1 O4 84.27(6) . . ?
O5 Dy1 O6 73.89(6) . . ?
O6 Dy1 N1 77.42(6) . . ?
O6 Dy1 N2 134.74(6) . 2_666 ?
O6 Dy1 O1 74.27(6) . . ?
C43 N1 C46 116.3(2) . . ?
C43 N1 Dy1 120.61(15) . . ?
C46 N1 Dy1 121.17(16) . . ?
C43 N2 C44 115.7(2) . . ?
C43 N2 Dy1 120.63(15) . 2_666 ?
C44 N2 Dy1 122.25(15) . 2_666 ?
C18 O1 Dy1 136.96(16) . . ?
C20 O2 Dy1 136.13(15) . . ?
C7 O3 Dy1 133.44(16) . . ?
C5 O4 Dy1 133.29(16) . . ?
C31 O5 Dy1 135.22(15) . . ?
C26 O6 Dy1 136.34(15) . . ?
C28 C30A H30D 109.5 . . ?
C28 C30A H30E 109.5 . . ?
C28 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28 C27A H27D 109.5 . . ?
C28 C27A H27E 109.5 . . ?
C28 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C28 C29A H29D 109.5 . . ?
C28 C29A H29E 109.5 . . ?
C28 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C14A H14D 109.5 . . ?
C15 C14A H14E 109.5 . . ?
C15 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 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
C43 C43 1.487(4) 2_666 ?
C43 N1 1.325(3) . ?
C43 N2 1.334(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(4) . ?
C44 N2 1.341(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.368(4) . ?
C46 N1 1.336(3) . ?
C5 C1 1.542(4) . ?
C5 C6 1.397(4) . ?
C5 O4 1.263(3) . ?
C1 C2 1.502(6) . ?
C1 C3 1.525(6) . ?
C1 C4 1.522(6) . ?
C1 C2A 1.450(13) . ?
C1 C3A 1.561(13) . ?
C1 C4A 1.497(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.385(4) . ?
C7 C9 1.502(4) . ?
C7 O3 1.267(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(4) . ?
C8 C13 1.382(6) . ?
C9 C10 1.379(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.352(8) . ?
C45 H45 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.355(8) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.537(6) . ?
C15 C16 1.525(6) . ?
C15 C17 1.512(6) . ?
C15 C18 1.540(4) . ?
C15 C16A 1.537(10) . ?
C15 C17A 1.523(10) . ?
C15 C14A 1.479(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.396(4) . ?
C18 O1 1.259(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(4) . ?
C20 C21 1.500(3) . ?
C20 O2 1.272(3) . ?
C21 C25 1.382(4) . ?
C21 C41 1.377(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.355(6) . ?
C22 C41 1.392(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.347(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9300 . ?
C26 C28 1.539(4) . ?
C26 C40 1.401(3) . ?
C26 O6 1.259(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.542(8) . ?
C28 C29 1.526(9) . ?
C28 C30 1.473(10) . ?
C28 C30A 1.515(7) . ?
C28 C27A 1.471(9) . ?
C28 C29A 1.559(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.502(3) . ?
C31 C40 1.385(3) . ?
C31 O5 1.270(3) . ?
C32 C34 1.377(4) . ?
C32 C38 1.393(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(5) . ?
C36 H36 0.9300 . ?
C36 C39 1.358(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
Dy1 N1 2.6199(19) . ?
Dy1 N2 2.628(2) 2_666 ?
Dy1 O1 2.3353(17) . ?
Dy1 O2 2.3155(16) . ?
Dy1 O3 2.3149(17) . ?
Dy1 O4 2.3060(17) . ?
Dy1 O5 2.2764(15) . ?
Dy1 O6 2.3225(17) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 C43 N1 C46 179.9(3) 2_666 . . . ?
C43 C43 N1 Dy1 -15.6(4) 2_666 . . . ?
C43 C43 N2 C44 177.2(3) 2_666 . . . ?
C43 C43 N2 Dy1 -15.9(3) 2_666 . . 2_666 ?
C5 C6 C7 C9 175.1(3) . . . . ?
C5 C6 C7 O3 -7.5(5) . . . . ?
C1 C5 C6 C7 -178.5(3) . . . . ?
C1 C5 O4 Dy1 -156.25(19) . . . . ?
C6 C5 C1 C2 102.5(5) . . . . ?
C6 C5 C1 C3 -20.5(6) . . . . ?
C6 C5 C1 C4 -141.1(4) . . . . ?
C6 C5 C1 C2A 161.7(14) . . . . ?
C6 C5 C1 C3A 40.5(11) . . . . ?
C6 C5 C1 C4A -74.5(14) . . . . ?
C6 C5 O4 Dy1 23.8(4) . . . . ?
C6 C7 C9 C8 -24.7(4) . . . . ?
C6 C7 C9 C10 151.4(3) . . . . ?
C6 C7 O3 Dy1 -11.2(4) . . . . ?
C7 C9 C10 C11 -175.0(3) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C7 O3 Dy1 166.26(17) . . . . ?
C9 C8 C13 C12 -0.8(6) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C11 C12 C13 C8 1.8(7) . . . . ?
C45 C44 N2 C43 3.1(4) . . . . ?
C45 C44 N2 Dy1 -163.6(2) . . . 2_666 ?
C45 C46 N1 C43 2.8(4) . . . . ?
C45 C46 N1 Dy1 -161.6(2) . . . . ?
C13 C8 C9 C7 175.4(3) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C14 C15 C18 C19 113.2(5) . . . . ?
C14 C15 C18 O1 -65.8(5) . . . . ?
C15 C18 C19 C20 -174.7(3) . . . . ?
C15 C18 O1 Dy1 -172.37(19) . . . . ?
C16 C15 C18 C19 -131.8(5) . . . . ?
C16 C15 C18 O1 49.2(5) . . . . ?
C17 C15 C18 C19 -6.1(6) . . . . ?
C17 C15 C18 O1 174.9(5) . . . . ?
C18 C19 C20 C21 179.7(3) . . . . ?
C18 C19 C20 O2 -2.2(5) . . . . ?
C19 C18 O1 Dy1 8.7(5) . . . . ?
C19 C20 C21 C25 153.5(3) . . . . ?
C19 C20 C21 C41 -26.7(4) . . . . ?
C19 C20 O2 Dy1 -12.7(4) . . . . ?
C20 C21 C25 C24 -179.9(3) . . . . ?
C20 C21 C41 C22 -179.3(3) . . . . ?
C21 C20 O2 Dy1 165.33(17) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C23 C22 C41 C21 -0.7(7) . . . . ?
C23 C24 C25 C21 -1.0(5) . . . . ?
C25 C21 C41 C22 0.6(5) . . . . ?
C28 C26 C40 C31 177.0(3) . . . . ?
C28 C26 O6 Dy1 176.35(19) . . . . ?
C31 C32 C34 C35 177.8(3) . . . . ?
C31 C32 C38 C39 -179.0(2) . . . . ?
C32 C31 C40 C26 178.9(3) . . . . ?
C32 C31 O5 Dy1 -167.52(16) . . . . ?
C32 C34 C35 C36 1.4(5) . . . . ?
C32 C38 C39 C36 1.3(5) . . . . ?
C34 C32 C38 C39 0.1(4) . . . . ?
C34 C35 C36 C39 0.0(6) . . . . ?
C35 C36 C39 C38 -1.3(5) . . . . ?
C38 C32 C34 C35 -1.4(4) . . . . ?
C40 C26 C28 C27 -152.3(7) . . . . ?
C40 C26 C28 C29 -41.1(7) . . . . ?
C40 C26 C28 C30 83.1(9) . . . . ?
C40 C26 C28 C30A 164.2(7) . . . . ?
C40 C26 C28 C27A -70.2(8) . . . . ?
C40 C26 C28 C29A 48.3(6) . . . . ?
C40 C26 O6 Dy1 -2.8(4) . . . . ?
C40 C31 C32 C34 -147.5(3) . . . . ?
C40 C31 C32 C38 31.6(4) . . . . ?
C40 C31 O5 Dy1 11.8(4) . . . . ?
C41 C21 C25 C24 0.3(4) . . . . ?
C41 C22 C23 C24 -0.1(7) . . . . ?
N1 C43 N2 C44 -2.6(4) . . . . ?
N1 C43 N2 Dy1 164.34(19) . . . 2_666 ?
N1 C46 C45 C44 -2.2(5) . . . . ?
N2 C43 N1 C46 -0.3(4) . . . . ?
N2 C43 N1 Dy1 164.16(19) . . . . ?
N2 C44 C45 C46 -0.9(5) . . . . ?
O1 C18 C19 C20 4.2(5) . . . . ?
O2 C20 C21 C25 -24.7(4) . . . . ?
O2 C20 C21 C41 155.1(3) . . . . ?
O3 C7 C9 C8 157.7(3) . . . . ?
O3 C7 C9 C10 -26.2(4) . . . . ?
O4 C5 C1 C2 -77.4(5) . . . . ?
O4 C5 C1 C3 159.6(5) . . . . ?
O4 C5 C1 C4 39.0(5) . . . . ?
O4 C5 C1 C2A -18.2(14) . . . . ?
O4 C5 C1 C3A -139.4(11) . . . . ?
O4 C5 C1 C4A 105.6(14) . . . . ?
O4 C5 C6 C7 1.4(5) . . . . ?
O5 C31 C32 C34 31.9(3) . . . . ?
O5 C31 C32 C38 -149.0(2) . . . . ?
O5 C31 C40 C26 -0.4(4) . . . . ?
O6 C26 C28 C27 28.5(8) . . . . ?
O6 C26 C28 C29 139.8(6) . . . . ?
O6 C26 C28 C30 -96.1(9) . . . . ?
O6 C26 C28 C30A -15.0(7) . . . . ?
O6 C26 C28 C27A 110.6(7) . . . . ?
O6 C26 C28 C29A -130.9(6) . . . . ?
O6 C26 C40 C31 -3.9(5) . . . . ?
C16A C15 C18 C19 -65.6(8) . . . . ?
C16A C15 C18 O1 115.4(7) . . . . ?
C17A C15 C18 C19 50.9(7) . . . . ?
C17A C15 C18 O1 -128.1(7) . . . . ?
C14A C15 C18 C19 174.1(8) . . . . ?
C14A C15 C18 O1 -4.9(9) . . . . ?
