#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:51:10 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717277.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_7717277
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         'C94 H90 Dy4 N14 O22, 4(C H4 O)'
_chemical_formula_sum            'C98 H106 Dy4 N14 O26'
_chemical_formula_weight         2545.96
_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             2023-06-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.119(2)
_cell_angle_beta                 102.607(2)
_cell_angle_gamma                117.440(2)
_cell_formula_units_Z            1
_cell_length_a                   13.8482(6)
_cell_length_b                   14.9319(7)
_cell_length_c                   14.9564(7)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.83
_cell_volume                     2635.3(2)
_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)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            63488
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.740
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9226
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0169
_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)+(0.0123P)²+4.2593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8340
_reflns_number_total             9226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01949k2.cif
_cod_data_source_block           dm_17_0m_pl_sq
_cod_depositor_comments
'Adding full bibliography for 7717277--7717278.cif.'
_cod_database_code               7717277
_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. Restrained distances
 N4-C24
 1.3 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C11(H11A), C2(H2A), C5(H5), C18(H18), C17(H17), C15(H15), C32(H32),
 C19(H19), C20(H20), C45(H45), C3(H3), C34(H34), C14(H14), C4(H4), C42(H42),
 C12(H12), C41(H41), C26(H26), C33(H33), C13(H13), C43(H43), C44(H44), C29(H29),
  C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C)
3.c Idealised tetrahedral OH refined as rotating group:
 O11(H11), O10(H10), O13(H13A)
;
_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
Dy01 Dy 0.42651(2) 0.39043(2) 0.39761(2) 0.01071(4) Uani 1 1 d . . . . .
Dy02 Dy 0.29505(2) 0.23869(2) 0.15204(2) 0.01746(4) Uani 1 1 d . . . . .
O1 O 0.33341(14) 0.22620(12) 0.30437(11) 0.0142(3) Uani 1 1 d . . . . .
O5 O 0.56087(13) 0.45735(12) 0.54354(11) 0.0131(3) Uani 1 1 d . . . . .
O6 O 0.23486(14) 0.32568(13) 0.38622(12) 0.0157(4) Uani 1 1 d . . . . .
O3 O 0.38113(14) 0.40010(13) 0.23857(11) 0.0171(4) Uani 1 1 d . . . . .
O2 O 0.60445(14) 0.50971(13) 0.37226(12) 0.0169(4) Uani 1 1 d . . . . .
O11 O 0.14078(16) 0.24551(15) 0.19977(13) 0.0252(4) Uani 1 1 d . . . . .
H11 H 0.1606 0.2677 0.2572 0.038 Uiso 1 1 calc R U . . .
O10 O 0.13317(18) 0.06989(16) 0.11207(16) 0.0362(5) Uani 1 1 d . . . . .
H10 H 0.0708 0.0606 0.1190 0.054 Uiso 1 1 calc R U . . .
O4 O 0.37511(16) 0.13900(14) 0.14159(13) 0.0250(4) Uani 1 1 d . . . . .
O8 O 0.24833(19) 0.18841(17) -0.02003(14) 0.0362(5) Uani 1 1 d . . . . .
O7 O 0.2279(2) 0.31527(17) 0.02880(14) 0.0397(5) Uani 1 1 d . . . . .
O9 O 0.1678(2) 0.2526(2) -0.11857(15) 0.0549(7) Uani 1 1 d . . . . .
N6 N 0.24323(17) 0.23003(16) 0.50290(14) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.36017(16) 0.27837(15) 0.51226(14) 0.0134(4) Uani 1 1 d . . . . .
N3 N 0.49263(19) 0.33173(17) 0.14182(14) 0.0197(5) Uani 1 1 d . . . . .
N1 N 0.55672(17) 0.31639(16) 0.38046(14) 0.0147(4) Uani 1 1 d . . . . .
N7 N 0.2130(2) 0.2526(2) -0.03966(17) 0.0344(6) Uani 1 1 d . . . . .
N4 N 0.54790(19) 0.27255(17) 0.13861(15) 0.0217(5) Uani 1 1 d D . . . .
N2 N 0.66388(18) 0.39120(16) 0.37972(15) 0.0161(4) Uani 1 1 d . . . . .
C39 C 0.1900(2) 0.25851(18) 0.43785(17) 0.0144(5) Uani 1 1 d . . . . .
C37 C 0.4168(2) 0.25753(19) 0.58091(17) 0.0161(5) Uani 1 1 d . . . . .
C36 C 0.5409(2) 0.30362(19) 0.59897(16) 0.0150(5) Uani 1 1 d . . . . .
C21 C 0.5018(2) 0.4961(2) 0.14418(17) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.4302(2) 0.14119(19) 0.38078(17) 0.0160(5) Uani 1 1 d . . . . .
C16 C 0.4191(2) 0.47928(19) 0.19217(17) 0.0184(5) Uani 1 1 d . . . . .
C40 C 0.0647(2) 0.2075(2) 0.42175(17) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.3301(2) 0.14444(18) 0.33891(16) 0.0152(5) Uani 1 1 d . . . . .
C22 C 0.5517(2) 0.4278(2) 0.13718(17) 0.0194(5) Uani 1 1 d . . . . .
C10 C 0.7979(2) 0.56395(19) 0.37957(17) 0.0169(5) Uani 1 1 d . . . . .
C31 C 0.6078(2) 0.40308(19) 0.58260(16) 0.0132(5) Uani 1 1 d . . . . .
C9 C 0.6810(2) 0.48751(19) 0.37643(17) 0.0164(5) Uani 1 1 d . . . . .
C38 C 0.3626(2) 0.1893(2) 0.6454(2) 0.0294(7) Uani 1 1 d . . . . .
H38A H 0.3498 0.1201 0.6258 0.044 Uiso 1 1 calc R U . . .
H38B H 0.2901 0.1865 0.6435 0.044 Uiso 1 1 calc R U . . .
H38C H 0.4125 0.2167 0.7090 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5959(2) 0.2509(2) 0.63950(18) 0.0206(6) Uani 1 1 d . . . . .
H35 H 0.5517 0.1838 0.6504 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8159(2) 0.6471(2) 0.33492(19) 0.0216(6) Uani 1 1 d . . . . .
H11A H 0.7540 0.6563 0.3051 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2252(2) 0.0603(2) 0.33364(19) 0.0222(6) Uani 1 1 d . . . . .
H2A H 0.1579 0.0617 0.3044 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5431(2) 0.2248(2) 0.38396(17) 0.0163(5) Uani 1 1 d . . . . .
C5 C 0.4187(2) 0.0530(2) 0.41698(19) 0.0231(6) Uani 1 1 d . . . . .
H5 H 0.4849 0.0495 0.4454 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4086(3) 0.6283(2) 0.14546(19) 0.0284(6) Uani 1 1 d . . . . .
H18 H 0.3756 0.6719 0.1449 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3733(2) 0.5455(2) 0.19078(18) 0.0228(6) Uani 1 1 d . . . . .
H17 H 0.3166 0.5332 0.2218 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8901(2) 0.5542(2) 0.42703(19) 0.0230(6) Uani 1 1 d . . . . .
H15 H 0.8783 0.4984 0.4591 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7260(2) 0.4455(2) 0.60875(17) 0.0172(5) Uani 1 1 d . . . . .
H32 H 0.7717 0.5125 0.5982 0.021 Uiso 1 1 calc R U . . .
C19 C 0.4925(3) 0.6477(2) 0.1007(2) 0.0291(7) Uani 1 1 d . . . . .
H19 H 0.5186 0.7054 0.0706 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6684(2) 0.4713(2) 0.1237(2) 0.0297(7) Uani 1 1 d . . . . .
H23A H 0.6878 0.5356 0.1002 0.045 Uiso 1 1 calc R U . . .
H23B H 0.6702 0.4221 0.0788 0.045 Uiso 1 1 calc R U . . .
H23C H 0.7233 0.4844 0.1834 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5374(2) 0.5824(2) 0.10045(18) 0.0240(6) Uani 1 1 d . . . . .
H20 H 0.5945 0.5961 0.0695 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6395(2) 0.2022(2) 0.3911(2) 0.0256(6) Uani 1 1 d . . . . .
H8A H 0.6121 0.1289 0.3914 0.038 Uiso 1 1 calc R U . . .
H8B H 0.6989 0.2421 0.4489 0.038 Uiso 1 1 calc R U . . .
H8C H 0.6704 0.2208 0.3378 0.038 Uiso 1 1 calc R U . . .
C45 C 0.0088(2) 0.1191(2) 0.45738(19) 0.0216(6) Uani 1 1 d . . . . .
H45 H 0.0512 0.0928 0.4948 0.026 Uiso 1 1 calc R U . . .
C3 C 0.2176(2) -0.0245(2) 0.3700(2) 0.0285(6) Uani 1 1 d . . . . .
H3 H 0.1454 -0.0808 0.3659 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4780(2) 0.1755(2) 0.13826(17) 0.0220(6) Uani 1 1 d D . . . .
C34 C 0.7117(2) 0.2933(2) 0.66395(19) 0.0246(6) Uani 1 1 d . . . . .
H34 H 0.7466 0.2555 0.6905 0.030 Uiso 1 1 calc R U . . .
C14 C 0.9989(2) 0.6255(2) 0.4276(2) 0.0276(6) Uani 1 1 d . . . . .
H14 H 1.0617 0.6194 0.4609 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5231(3) 0.1022(2) 0.13565(19) 0.0267(6) Uani 1 1 d . . . . .
C4 C 0.3152(3) -0.0279(2) 0.4127(2) 0.0292(6) Uani 1 1 d . . . . .
H4 H 0.3103 -0.0860 0.4387 0.035 Uiso 1 1 calc R U . . .
C42 C -0.1161(2) 0.1956(2) 0.3500(2) 0.0286(6) Uani 1 1 d . . . . .
H42 H -0.1589 0.2222 0.3137 0.034 Uiso 1 1 calc R U . . .
C12 C 0.9247(2) 0.7165(2) 0.3341(2) 0.0280(6) Uani 1 1 d . . . . .
H12 H 0.9370 0.7722 0.3019 0.034 Uiso 1 1 calc R U . . .
C41 C 0.0012(2) 0.2458(2) 0.36876(19) 0.0222(6) Uani 1 1 d . . . . .
H41 H 0.0383 0.3069 0.3451 0.027 Uiso 1 1 calc R U . . .
C46 C 0.1275(4) -0.0294(3) 0.0900(3) 0.0539(10) Uani 1 1 d . . . . .
H46A H 0.0605 -0.0728 0.0381 0.081 Uiso 1 1 calc R U . . .
H46B H 0.1226 -0.0629 0.1447 0.081 Uiso 1 1 calc R U . . .
H46C H 0.1957 -0.0190 0.0725 0.081 Uiso 1 1 calc R U . . .
C26 C 0.6133(3) 0.1208(2) 0.0986(2) 0.0348(7) Uani 1 1 d . . . . .
H26 H 0.6484 0.1821 0.0748 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7770(2) 0.3916(2) 0.64950(18) 0.0219(6) Uani 1 1 d . . . . .
H33 H 0.8571 0.4221 0.6677 0.026 Uiso 1 1 calc R U . . .
C13 C 1.0156(2) 0.7055(2) 0.3798(2) 0.0289(7) Uani 1 1 d . . . . .
H13 H 1.0899 0.7531 0.3783 0.035 Uiso 1 1 calc R U . . .
C43 C -0.1701(2) 0.1072(2) 0.3844(2) 0.0282(6) Uani 1 1 d . . . . .
H43 H -0.2503 0.0722 0.3707 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4715(3) 0.0115(2) 0.1697(2) 0.0342(7) Uani 1 1 d . . . . .
C44 C -0.1081(2) 0.0691(2) 0.4387(2) 0.0256(6) Uani 1 1 d . . . . .
H44 H -0.1457 0.0087 0.4631 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5115(3) -0.0588(3) 0.1673(2) 0.0447(9) Uani 1 1 d . . . . .
H29 H 0.4768 -0.1204 0.1909 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6522(3) 0.0499(3) 0.0962(3) 0.0474(9) Uani 1 1 d . . . . .
H27 H 0.7136 0.0629 0.0708 0.057 Uiso 1 1 calc R U . . .
C47 C 0.0604(3) 0.2746(3) 0.1533(2) 0.0486(10) Uani 1 1 d . . . . .
H47A H 0.0463 0.2583 0.0858 0.073 Uiso 1 1 calc R U . . .
H47B H 0.0906 0.3485 0.1721 0.073 Uiso 1 1 calc R U . . .
H47C H -0.0106 0.2370 0.1702 0.073 Uiso 1 1 calc R U . . .
C28 C 0.6015(3) -0.0391(3) 0.1307(3) 0.0498(10) Uani 1 1 d . . . . .
H28 H 0.6284 -0.0872 0.1293 0.060 Uiso 1 1 calc R U . . .
O12 O 0.22946(18) 0.65686(16) 0.74572(15) 0.0268(4) Uani 1 1 d . . . . .
C48 C 0.1339(3) 0.6094(4) 0.7811(3) 0.0479(10) Uani 1 1 d . . . . .
O13 O 0.9229(2) 1.0033(2) 0.13115(17) 0.0513(7) Uani 1 1 d . . . . .
H13A H 0.8780 0.9482 0.0935 0.077 Uiso 1 1 calc R U . . .
C49 C 0.9070(3) 0.9914(3) 0.2204(3) 0.0507(10) Uani 1 1 d . . . . .
H49A H 0.8279 0.9702 0.2176 0.076 Uiso 1 1 calc R U . . .
H49B H 0.9565 1.0568 0.2636 0.076 Uiso 1 1 calc R U . . .
H49C H 0.9255 0.9390 0.2422 0.076 Uiso 1 1 calc R U . . .
H12A H 0.284(3) 0.675(3) 0.784(2) 0.028(10) Uiso 1 1 d . . . . .
H48A H 0.070(4) 0.603(3) 0.741(3) 0.069(14) Uiso 1 1 d . . . . .
H48B H 0.117(4) 0.544(4) 0.796(3) 0.081(15) Uiso 1 1 d . . . . .
H48C H 0.145(4) 0.641(4) 0.849(4) 0.099(18) Uiso 1 1 d . . . . .
H2 H 0.707(3) 0.373(2) 0.362(2) 0.029(8) Uiso 1 1 d . . . . .
H30 H 0.400(3) -0.006(3) 0.190(2) 0.042(10) 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
O1 Dy01 O2 115.47(6) . . ?
O1 Dy01 N5 78.47(6) . . ?
O1 Dy01 N1 65.67(6) . . ?
O5 Dy01 O1 154.10(6) 2_666 . ?
O5 Dy01 O1 131.34(6) . . ?
O5 Dy01 O5 71.35(6) 2_666 . ?
O5 Dy01 O6 83.27(6) 2_666 . ?
O5 Dy01 O3 97.73(6) 2_666 . ?
O5 Dy01 O3 147.83(6) . . ?
O5 Dy01 O2 80.45(6) 2_666 . ?
O5 Dy01 O2 72.90(6) . . ?
O5 Dy01 N5 103.92(6) 2_666 . ?
O5 Dy01 N5 69.23(6) . . ?
O5 Dy01 N1 78.48(6) . . ?
O5 Dy01 N1 139.30(6) 2_666 . ?
O6 Dy01 O1 74.09(6) . . ?
O6 Dy01 O5 120.43(6) . . ?
O6 Dy01 O3 86.81(6) . . ?
O6 Dy01 O2 153.98(6) . . ?
O6 Dy01 N5 66.12(6) . . ?
O6 Dy01 N1 136.54(6) . . ?
O3 Dy01 O1 69.06(6) . . ?
O3 Dy01 O2 75.49(6) . . ?
O3 Dy01 N5 142.50(6) . . ?
O3 Dy01 N1 93.45(6) . . ?
O2 Dy01 N5 137.79(6) . . ?
O2 Dy01 N1 64.73(6) . . ?
N5 Dy01 N1 89.73(6) . . ?
O1 Dy02 O3 71.82(6) . . ?
O1 Dy02 O11 77.02(6) . . ?
O1 Dy02 O10 91.77(7) . . ?
O1 Dy02 O8 158.57(7) . . ?
O1 Dy02 O7 148.79(7) . . ?
O1 Dy02 N3 97.95(6) . . ?
O3 Dy02 O11 76.99(6) . . ?
O3 Dy02 O10 146.71(7) . . ?
O3 Dy02 O8 128.27(7) . . ?
O3 Dy02 O7 84.18(7) . . ?
O3 Dy02 N3 71.52(7) . . ?
O11 Dy02 O8 112.19(7) . . ?
O11 Dy02 O7 78.37(7) . . ?
O11 Dy02 N3 148.02(7) . . ?
O10 Dy02 O11 71.07(7) . . ?
O10 Dy02 O8 74.20(8) . . ?
O10 Dy02 O7 98.12(8) . . ?
O10 Dy02 N3 140.91(7) . . ?
O4 Dy02 O1 82.98(6) . . ?
O4 Dy02 O3 126.10(7) . . ?
O4 Dy02 O11 142.40(7) . . ?
O4 Dy02 O10 78.15(7) . . ?
O4 Dy02 O8 78.38(7) . . ?
O4 Dy02 O7 127.97(7) . . ?
O4 Dy02 N3 65.74(7) . . ?
O7 Dy02 O8 51.55(7) . . ?
O7 Dy02 N3 92.84(8) . . ?
N3 Dy02 O8 84.01(7) . . ?
Dy02 O1 Dy01 110.00(7) . . ?
C1 O1 Dy01 121.88(14) . . ?
C1 O1 Dy02 126.41(14) . . ?
Dy01 O5 Dy01 108.65(6) 2_666 . ?
C31 O5 Dy01 130.62(14) . 2_666 ?
C31 O5 Dy01 120.39(14) . . ?
C39 O6 Dy01 118.19(14) . . ?
Dy02 O3 Dy01 109.09(7) . . ?
C16 O3 Dy01 132.07(15) . . ?
C16 O3 Dy02 116.54(14) . . ?
C9 O2 Dy01 121.13(16) . . ?
Dy02 O11 H11 110.4 . . ?
C47 O11 Dy02 129.94(19) . . ?
C47 O11 H11 109.5 . . ?
Dy02 O10 H10 120.5 . . ?
C46 O10 Dy02 129.2(2) . . ?
C46 O10 H10 109.5 . . ?
C24 O4 Dy02 122.18(17) . . ?
N7 O8 Dy02 94.93(15) . . ?
N7 O7 Dy02 97.33(17) . . ?
C39 N6 N5 112.3(2) . . ?
N6 N5 Dy01 116.07(14) . . ?
C37 N5 Dy01 130.09(16) . . ?
C37 N5 N6 113.8(2) . . ?
N4 N3 Dy02 116.19(15) . . ?
C22 N3 Dy02 128.30(18) . . ?
C22 N3 N4 115.5(2) . . ?
N2 N1 Dy01 112.73(14) . . ?
C7 N1 Dy01 130.39(16) . . ?
C7 N1 N2 116.3(2) . . ?
O7 N7 O8 115.6(2) . . ?
O9 N7 O8 122.1(3) . . ?
O9 N7 O7 122.2(3) . . ?
C24 N4 N3 110.1(2) . . ?
N1 N2 H2 119(2) . . ?
C9 N2 N1 117.7(2) . . ?
C9 N2 H2 119(2) . . ?
O6 C39 C40 117.9(2) . . ?
N6 C39 O6 126.8(2) . . ?
N6 C39 C40 115.3(2) . . ?
N5 C37 C36 119.5(2) . . ?
N5 C37 C38 123.0(2) . . ?
C36 C37 C38 117.5(2) . . ?
C31 C36 C37 121.9(2) . . ?
C35 C36 C37 119.7(2) . . ?
C35 C36 C31 118.2(2) . . ?
C16 C21 C22 123.7(2) . . ?
C20 C21 C16 117.5(2) . . ?
C20 C21 C22 118.8(2) . . ?
C1 C6 C7 122.0(2) . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C7 120.3(2) . . ?
O3 C16 C21 122.3(2) . . ?
O3 C16 C17 118.5(2) . . ?
C17 C16 C21 119.3(2) . . ?
C45 C40 C39 120.6(2) . . ?
C41 C40 C39 120.6(2) . . ?
C41 C40 C45 118.8(2) . . ?
O1 C1 C6 121.6(2) . . ?
O1 C1 C2 119.2(2) . . ?
C2 C1 C6 119.3(2) . . ?
N3 C22 C21 118.9(2) . . ?
N3 C22 C23 121.9(2) . . ?
C21 C22 C23 119.2(2) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 C15 119.6(2) . . ?
C15 C10 C9 121.1(2) . . ?
O5 C31 C36 121.4(2) . . ?
O5 C31 C32 119.8(2) . . ?
C32 C31 C36 118.8(2) . . ?
O2 C9 N2 122.2(2) . . ?
O2 C9 C10 122.9(2) . . ?
N2 C9 C10 114.9(2) . . ?
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 . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 H35 118.9 . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11A 120.2 . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2A 119.4 . . ?
N1 C7 C6 118.9(2) . . ?
N1 C7 C8 121.7(2) . . ?
C6 C7 C8 119.4(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
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 . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.5(3) . . ?
C19 C20 H20 118.8 . . ?
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 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.5(3) . . ?
C44 C45 H45 119.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
O4 C24 N4 125.7(2) . . ?
O4 C24 C25 117.1(2) . . ?
N4 C24 C25 117.2(3) . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.4(2) . . ?
C33 C34 H34 120.3 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 C30 119.4(3) . . ?
C30 C25 C24 118.6(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
O10 C46 H46A 109.5 . . ?
O10 C46 H46B 109.5 . . ?
O10 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C25 C30 C29 119.7(3) . . ?
C25 C30 H30 119(2) . . ?
C29 C30 H30 121(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
O11 C47 H47A 109.5 . . ?
O11 C47 H47B 109.5 . . ?
O11 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C48 O12 H12A 111(3) . . ?
O12 C48 H48A 112(3) . . ?
O12 C48 H48B 115(3) . . ?
O12 C48 H48C 116(3) . . ?
H48A C48 H48B 108(4) . . ?
H48A C48 H48C 111(4) . . ?
H48B C48 H48C 93(4) . . ?
C49 O13 H13A 109.5 . . ?
O13 C49 H49A 109.5 . . ?
O13 C49 H49B 109.5 . . ?
O13 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
Dy01 O1 2.3558(16) . ?
Dy01 O5 2.3453(16) . ?
Dy01 O5 2.3066(16) 2_666 ?
Dy01 O6 2.3297(16) . ?
Dy01 O3 2.3543(16) . ?
Dy01 O2 2.4134(17) . ?
Dy01 N5 2.483(2) . ?
Dy01 N1 2.559(2) . ?
Dy02 O1 2.2621(16) . ?
Dy02 O3 2.2900(17) . ?
Dy02 O11 2.4377(19) . ?
Dy02 O10 2.404(2) . ?
Dy02 O4 2.2452(19) . ?
Dy02 O8 2.494(2) . ?
Dy02 O7 2.456(2) . ?
Dy02 N3 2.478(2) . ?
O1 C1 1.337(3) . ?
O5 Dy01 2.3067(16) 2_666 ?
O5 C31 1.339(3) . ?
O6 C39 1.307(3) . ?
O3 C16 1.353(3) . ?
O2 C9 1.239(3) . ?
O11 H11 0.8400 . ?
O11 C47 1.432(4) . ?
O10 H10 0.8400 . ?
O10 C46 1.464(4) . ?
O4 C24 1.284(3) . ?
O8 N7 1.282(4) . ?
O7 N7 1.262(3) . ?
O9 N7 1.209(3) . ?
N6 N5 1.406(3) . ?
N6 C39 1.300(3) . ?
N5 C37 1.294(3) . ?
N3 N4 1.416(3) . ?
N3 C22 1.298(3) . ?
N1 N2 1.390(3) . ?
N1 C7 1.297(3) . ?
N4 C24 1.319(4) . ?
N2 C9 1.351(3) . ?
N2 H2 0.84(3) . ?
C39 C40 1.493(3) . ?
C37 C36 1.479(3) . ?
C37 C38 1.499(4) . ?
C36 C31 1.412(4) . ?
C36 C35 1.404(4) . ?
C21 C16 1.415(4) . ?
C21 C22 1.482(4) . ?
C21 C20 1.407(4) . ?
C6 C1 1.415(4) . ?
C6 C7 1.472(4) . ?
C6 C5 1.404(4) . ?
C16 C17 1.398(4) . ?
C40 C45 1.393(4) . ?
C40 C41 1.392(4) . ?
C1 C2 1.397(4) . ?
C22 C23 1.505(4) . ?
C10 C9 1.478(3) . ?
C10 C11 1.388(4) . ?
C10 C15 1.393(4) . ?
C31 C32 1.404(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.374(4) . ?
C11 H11A 0.9500 . ?
C11 C12 1.383(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.372(4) . ?
C7 C8 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.368(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(4) . ?
C18 C19 1.390(4) . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C24 C25 1.493(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(4) . ?
C25 C26 1.394(4) . ?
C25 C30 1.395(4) . ?
C4 H4 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.391(4) . ?
C42 C43 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C41 H41 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.394(5) . ?
C33 H33 0.9500 . ?
C13 H13 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.385(4) . ?
C30 C29 1.396(5) . ?
C30 H30 1.03(4) . ?
C44 H44 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.385(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C28 H28 0.9500 . ?
O12 C48 1.419(4) . ?
O12 H12A 0.76(3) . ?
C48 H48A 0.91(5) . ?
C48 H48B 0.95(5) . ?
C48 H48C 1.05(6) . ?
O13 H13A 0.8400 . ?
O13 C49 1.407(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
Dy01 O1 C1 C6 -58.8(3) . . . . ?
Dy01 O1 C1 C2 121.1(2) . . . . ?
Dy01 O5 C31 C36 -56.7(3) . . . . ?
Dy01 O5 C31 C36 115.8(2) 2_666 . . . ?
Dy01 O5 C31 C32 123.8(2) . . . . ?
Dy01 O5 C31 C32 -63.7(3) 2_666 . . . ?
Dy01 O6 C39 N6 7.2(3) . . . . ?
Dy01 O6 C39 C40 -172.45(16) . . . . ?
Dy01 O3 C16 C21 100.0(3) . . . . ?
Dy01 O3 C16 C17 -81.0(3) . . . . ?
Dy01 O2 C9 N2 11.2(3) . . . . ?
Dy01 O2 C9 C10 -167.84(17) . . . . ?
Dy01 N5 C37 C36 -0.5(3) . . . . ?
Dy01 N5 C37 C38 178.44(19) . . . . ?
Dy01 N1 N2 C9 -7.8(3) . . . . ?
Dy01 N1 C7 C6 12.4(3) . . . . ?
Dy01 N1 C7 C8 -167.58(18) . . . . ?
Dy02 O1 C1 C6 104.7(2) . . . . ?
Dy02 O1 C1 C2 -75.3(3) . . . . ?
Dy02 O3 C16 C21 -60.6(3) . . . . ?
Dy02 O3 C16 C17 118.4(2) . . . . ?
Dy02 O4 C24 N4 -1.4(4) . . . . ?
Dy02 O4 C24 C25 177.34(17) . . . . ?
Dy02 O8 N7 O7 7.4(3) . . . . ?
Dy02 O8 N7 O9 -172.3(3) . . . . ?
Dy02 O7 N7 O8 -7.5(3) . . . . ?
Dy02 O7 N7 O9 172.2(3) . . . . ?
Dy02 N3 N4 C24 2.4(2) . . . . ?
Dy02 N3 C22 C21 4.1(3) . . . . ?
Dy02 N3 C22 C23 -175.14(19) . . . . ?
O1 C1 C2 C3 -178.6(2) . . . . ?
O5 C31 C32 C33 179.8(2) . . . . ?
O6 C39 C40 C45 164.5(2) . . . . ?
O6 C39 C40 C41 -13.8(3) . . . . ?
O3 C16 C17 C18 179.5(2) . . . . ?
O4 C24 C25 C26 155.9(3) . . . . ?
O4 C24 C25 C30 -22.7(4) . . . . ?
N6 N5 C37 C36 -179.8(2) . . . . ?
N6 N5 C37 C38 -0.9(3) . . . . ?
N6 C39 C40 C45 -15.3(3) . . . . ?
N6 C39 C40 C41 166.5(2) . . . . ?
N5 N6 C39 O6 -1.7(3) . . . . ?
N5 N6 C39 C40 178.00(19) . . . . ?
N5 C37 C36 C31 34.0(3) . . . . ?
N5 C37 C36 C35 -150.5(2) . . . . ?
N3 N4 C24 O4 -0.9(4) . . . . ?
N3 N4 C24 C25 -179.6(2) . . . . ?
N1 N2 C9 O2 -1.5(3) . . . . ?
N1 N2 C9 C10 177.7(2) . . . . ?
N4 N3 C22 C21 -177.4(2) . . . . ?
N4 N3 C22 C23 3.4(3) . . . . ?
N4 C24 C25 C26 -25.3(4) . . . . ?
N4 C24 C25 C30 156.1(3) . . . . ?
N2 N1 C7 C6 -177.4(2) . . . . ?
N2 N1 C7 C8 2.6(3) . . . . ?
C39 N6 N5 Dy01 -4.3(2) . . . . ?
C39 N6 N5 C37 175.2(2) . . . . ?
C39 C40 C45 C44 -177.0(2) . . . . ?
C39 C40 C41 C42 176.9(2) . . . . ?
C37 C36 C31 O5 -4.9(3) . . . . ?
C37 C36 C31 C32 174.6(2) . . . . ?
C37 C36 C35 C34 -175.2(2) . . . . ?
C36 C31 C32 C33 0.2(4) . . . . ?
C36 C35 C34 C33 0.8(4) . . . . ?
C21 C16 C17 C18 -1.5(4) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C6 C5 C4 C3 1.0(4) . . . . ?
C16 C21 C22 N3 27.2(4) . . . . ?
C16 C21 C22 C23 -153.5(3) . . . . ?
C16 C21 C20 C19 -1.9(4) . . . . ?
C40 C45 C44 C43 -0.1(4) . . . . ?
C1 C6 C7 N1 25.3(3) . . . . ?
C1 C6 C7 C8 -154.7(2) . . . . ?
C1 C6 C5 C4 0.1(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C22 N3 N4 C24 -176.3(2) . . . . ?
C22 C21 C16 O3 2.2(4) . . . . ?
C22 C21 C16 C17 -176.9(2) . . . . ?
C22 C21 C20 C19 177.6(3) . . . . ?
C10 C11 C12 C13 -2.0(4) . . . . ?
C10 C15 C14 C13 -1.1(4) . . . . ?
C31 C36 C35 C34 0.5(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C9 C10 C11 C12 -177.2(2) . . . . ?
C9 C10 C15 C14 178.7(2) . . . . ?
C38 C37 C36 C31 -145.0(2) . . . . ?
C38 C37 C36 C35 30.5(3) . . . . ?
C35 C36 C31 O5 179.5(2) . . . . ?
C35 C36 C31 C32 -1.0(3) . . . . ?
C35 C34 C33 C32 -1.6(4) . . . . ?
C11 C10 C9 O2 -31.0(4) . . . . ?
C11 C10 C9 N2 149.9(2) . . . . ?
C11 C10 C15 C14 -1.7(4) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C7 N1 N2 C9 -179.8(2) . . . . ?
C7 C6 C1 O1 -3.5(4) . . . . ?
C7 C6 C1 C2 176.6(2) . . . . ?
C7 C6 C5 C4 -177.8(3) . . . . ?
C5 C6 C1 O1 178.7(2) . . . . ?
C5 C6 C1 C2 -1.2(3) . . . . ?
C5 C6 C7 N1 -157.0(2) . . . . ?
C5 C6 C7 C8 23.0(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C15 C10 C9 O2 148.6(3) . . . . ?
C15 C10 C9 N2 -30.5(3) . . . . ?
C15 C10 C11 C12 3.2(4) . . . . ?
C15 C14 C13 C12 2.3(4) . . . . ?
C19 C18 C17 C16 -0.7(4) . . . . ?
C20 C21 C16 O3 -178.3(2) . . . . ?
C20 C21 C16 C17 2.7(4) . . . . ?
C20 C21 C22 N3 -152.3(2) . . . . ?
C20 C21 C22 C23 26.9(4) . . . . ?
C45 C40 C41 C42 -1.3(4) . . . . ?
C24 C25 C26 C27 -179.1(3) . . . . ?
C24 C25 C30 C29 179.4(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C30 C29 C28 -0.5(5) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C41 C40 C45 C44 1.3(4) . . . . ?
C41 C42 C43 C44 1.1(5) . . . . ?
C26 C25 C30 C29 0.8(4) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C43 C42 C41 C40 0.2(4) . . . . ?
C30 C25 C26 C27 -0.5(5) . . . . ?
C30 C29 C28 C27 -0.1(5) . . . . ?
