#------------------------------------------------------------------------------
#$Date: 2022-01-08 00:52:55 +0200 (Sat, 08 Jan 2022) $
#$Revision: 271944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129520.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_7129520
loop_
_publ_author_name
'Yang, Qianqian'
'Ungur, Liviu'
'Chibotaru, Liviu'
'Tang, Jinkui'
_publ_section_title
;
 Toroidal versus centripetal arrangement of magnetic moment in a Dy4
 tetrahedron
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06265D
_journal_year                    2022
_chemical_formula_moiety         'C64 H58 Dy4 N12 O13 S4, 4(C H4 O), O'
_chemical_formula_sum            'C68 H76 Dy4 N12 O18 S4'
_chemical_formula_weight         2127.64
_chemical_name_systematic        Dy4
_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   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.2630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9036(9)
_cell_length_b                   22.8201(11)
_cell_length_c                   18.1253(9)
_cell_measurement_reflns_used    6725
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.80
_cell_volume                     7818.8(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.185
_diffrn_reflns_theta_min         1.785
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.959
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0723 before and 0.0535 after correction. The Ratio of minimum to maximum transmission is 0.9612. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0378
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6086
_reflns_number_total             7818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06265d2.cif
_cod_data_source_block           Dy4
_cod_database_code               7129520
_shelxl_version_number           2013-4
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O10A)=0.5*(1-FVAR(2))
 Sof(O10)=0.5*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29),
  N2(H2)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
4.c Idealised tetrahedral OH refined as rotating group:
 O8(H8A), O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.5525(4) 0.4172(3) 0.4731(3) 0.0447(17) Uani 1 1 d . . . . .
H1A H 0.5984 0.4305 0.4886 0.067 Uiso 1 1 calc R U . . .
H1B H 0.5384 0.3844 0.5028 0.067 Uiso 1 1 calc R U . . .
H1C H 0.5188 0.4484 0.4786 0.067 Uiso 1 1 calc R U . . .
C2 C 0.5804(3) 0.4409(2) 0.3463(4) 0.0334(15) Uani 1 1 d . . . . .
C3 C 0.5973(3) 0.4973(3) 0.3650(4) 0.0436(18) Uani 1 1 d . . . . .
H3 H 0.5923 0.5103 0.4133 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6221(4) 0.5350(3) 0.3101(5) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.6337 0.5735 0.3219 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6296(4) 0.5159(3) 0.2394(4) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.6466 0.5415 0.2038 0.070 Uiso 1 1 calc R U . . .
C6 C 0.6119(3) 0.4573(2) 0.2189(3) 0.0337(15) Uani 1 1 d . . . . .
C7 C 0.5868(3) 0.4190(2) 0.2738(3) 0.0297(14) Uani 1 1 d . . . . .
C8 C 0.6221(3) 0.4418(2) 0.1426(3) 0.0362(16) Uani 1 1 d . . . . .
H8 H 0.6456 0.4692 0.1136 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6044(3) 0.3408(2) 0.0030(3) 0.0323(15) Uani 1 1 d . . . . .
C10 C 0.5605(3) 0.2517(2) -0.0152(3) 0.0274(13) Uani 1 1 d . . . . .
C11 C 0.5987(4) 0.2572(2) -0.0807(3) 0.0372(16) Uani 1 1 d . . . . .
C12 C 0.6013(4) 0.2123(3) -0.1325(4) 0.0461(18) Uani 1 1 d . . . . .
H12 H 0.6261 0.2167 -0.1763 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5655(4) 0.1606(3) -0.1164(3) 0.0381(16) Uani 1 1 d . . . . .
H13 H 0.5651 0.1302 -0.1505 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5308(3) 0.1543(2) -0.0504(3) 0.0318(15) Uani 1 1 d . . . . .
H14 H 0.5095 0.1186 -0.0397 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5264(3) 0.1987(2) 0.0001(3) 0.0279(14) Uani 1 1 d . . . . .
H15 H 0.5013 0.1938 0.0437 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7144(3) 0.1001(3) 0.1918(4) 0.0411(17) Uani 1 1 d . . . . .
H16A H 0.7198 0.0649 0.2203 0.062 Uiso 1 1 calc R U . . .
H16B H 0.7426 0.1307 0.2132 0.062 Uiso 1 1 calc R U . . .
H16C H 0.7294 0.0931 0.1421 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5949(3) 0.0778(2) 0.1602(3) 0.0288(14) Uani 1 1 d . . . . .
C18 C 0.6143(3) 0.0234(3) 0.1342(4) 0.0436(18) Uani 1 1 d . . . . .
H18 H 0.6611 0.0113 0.1375 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5644(4) -0.0129(3) 0.1035(4) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.5774 -0.0499 0.0871 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4959(4) 0.0050(3) 0.0969(4) 0.0480(19) Uani 1 1 d . . . . .
H20 H 0.4630 -0.0195 0.0744 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4737(3) 0.0608(2) 0.1239(3) 0.0310(14) Uani 1 1 d . . . . .
C22 C 0.5248(3) 0.0983(2) 0.1547(3) 0.0241(13) Uani 1 1 d . . . . .
C23 C 0.4002(3) 0.0739(2) 0.1160(3) 0.0319(14) Uani 1 1 d . . . . .
H23 H 0.3732 0.0471 0.0893 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2606(3) 0.1681(2) 0.1453(3) 0.0299(14) Uani 1 1 d . . . . .
C25 C 0.2390(3) 0.2578(2) 0.1885(3) 0.0278(14) Uani 1 1 d . . . . .
C26 C 0.2520(3) 0.3124(2) 0.2192(4) 0.0364(16) Uani 1 1 d . . . . .
H26 H 0.2961 0.3210 0.2395 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1986(4) 0.3539(3) 0.2193(4) 0.0463(18) Uani 1 1 d . . . . .
H27 H 0.2067 0.3903 0.2408 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1332(4) 0.3418(3) 0.1877(4) 0.051(2) Uani 1 1 d . . . . .
H28 H 0.0982 0.3704 0.1878 0.062 Uiso 1 1 calc R U . . .
C29 C 0.1197(4) 0.2879(3) 0.1563(4) 0.0472(18) Uani 1 1 d . . . . .
H29 H 0.0758 0.2795 0.1354 0.057 Uiso 1 1 calc R U . . .
C30 C 0.1737(3) 0.2467(3) 0.1568(4) 0.0377(16) Uani 1 1 d . . . . .
C31 C 0.3827(3) 0.2654(3) 0.0628(3) 0.0360(15) Uani 1 1 d . . . . .
H31A H 0.3431 0.2900 0.0743 0.054 Uiso 1 1 calc R U . . .
H31B H 0.3660 0.2276 0.0474 0.054 Uiso 1 1 calc R U . . .
H31C H 0.4097 0.2829 0.0238 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3204(3) 0.2499(3) 0.3705(3) 0.0373(16) Uani 1 1 d . . . . .
H32A H 0.3315 0.2239 0.4106 0.056 Uiso 1 1 calc R U . . .
H32B H 0.2822 0.2338 0.3419 0.056 Uiso 1 1 calc R U . . .
H32C H 0.3067 0.2873 0.3898 0.056 Uiso 1 1 calc R U . . .
Dy1 Dy 0.52033(2) 0.31605(2) 0.15739(2) 0.02254(8) Uani 1 1 d . . . . .
Dy2 Dy 0.41082(2) 0.19913(2) 0.22815(2) 0.02035(8) Uani 1 1 d . . . . .
N1 N 0.6023(3) 0.39478(19) 0.1102(3) 0.0285(12) Uani 1 1 d . . . . .
N2 N 0.6221(3) 0.3907(2) 0.0360(3) 0.0344(13) Uani 1 1 d . . . . .
H2 H 0.6441 0.4184 0.0136 0.041 Uiso 1 1 calc R U . . .
N3 N 0.5619(3) 0.30091(19) 0.0304(3) 0.0279(11) Uani 1 1 d . . . . .
N4 N 0.3670(2) 0.11875(19) 0.1420(3) 0.0266(11) Uani 1 1 d . . . . .
N5 N 0.2950(3) 0.1190(2) 0.1253(3) 0.0330(12) Uani 1 1 d . . . . .
N6 N 0.2878(2) 0.21197(19) 0.1842(3) 0.0270(11) Uani 1 1 d . . . . .
O1 O 0.5000 0.25779(19) 0.2500 0.0206(12) Uani 1 2 d S T P . .
O2 O 0.5552(2) 0.39957(16) 0.3967(2) 0.0324(10) Uani 1 1 d . . . . .
O3 O 0.5684(2) 0.36464(15) 0.2604(2) 0.0298(10) Uani 1 1 d . . . . .
O4 O 0.6416(2) 0.11736(16) 0.1917(2) 0.0299(10) Uani 1 1 d . . . . .
O5 O 0.5103(2) 0.15090(15) 0.1799(2) 0.0252(9) Uani 1 1 d . . . . .
O6 O 0.4261(2) 0.25906(15) 0.1263(2) 0.0241(9) Uani 1 1 d . . . . .
O7 O 0.3806(2) 0.25663(15) 0.3253(2) 0.0269(9) Uani 1 1 d . . . . .
S1 S 0.64151(12) 0.32463(7) -0.08240(10) 0.0516(5) Uani 1 1 d . . . . .
S2 S 0.17264(9) 0.17648(8) 0.11751(11) 0.0454(4) Uani 1 1 d . . . . .
C33 C 0.2469(4) 0.4101(3) 0.0508(4) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.2728 0.3739 0.0489 0.081 Uiso 1 1 calc R U . . .
H33B H 0.1971 0.4018 0.0528 0.081 Uiso 1 1 calc R U . . .
H33C H 0.2608 0.4317 0.0939 0.081 Uiso 1 1 calc R U . . .
O8 O 0.2618(2) 0.44395(17) -0.0139(2) 0.0405(11) Uani 1 1 d . . . . .
H8A H 0.2445 0.4278 -0.0501 0.061 Uiso 1 1 calc R U . . .
C34 C 0.7018(4) 0.0872(3) -0.0274(4) 0.056(2) Uani 1 1 d . . . . .
H34A H 0.7010 0.0766 -0.0786 0.084 Uiso 1 1 calc R U . . .
H34B H 0.7087 0.1287 -0.0228 0.084 Uiso 1 1 calc R U . . .
H34C H 0.6577 0.0765 -0.0051 0.084 Uiso 1 1 calc R U . . .
O9 O 0.7573(2) 0.05763(17) 0.0083(2) 0.0392(11) Uani 1 1 d . . . . .
H9 H 0.7547 0.0225 -0.0008 0.059 Uiso 1 1 calc R U . . .
O10 O 0.5000 0.6642(11) 0.2500 0.130(13) Uiso 0.46(2) 2 d S . P A 1
O10A O 0.4879(11) 0.6398(9) 0.3254(12) 0.073(9) Uiso 0.268(12) 1 d . . P A 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'
S S 0.1246 0.1234 '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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
C3 C2 C7 122.9(6) . . ?
C3 C2 O2 123.5(6) . . ?
O2 C2 C7 113.6(5) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(6) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C8 116.6(6) . . ?
C7 C6 C5 118.5(6) . . ?
C7 C6 C8 124.9(5) . . ?
C6 C7 C2 117.9(5) . . ?
O3 C7 C2 118.9(5) . . ?
O3 C7 C6 123.1(5) . . ?
C6 C8 H8 116.3 . . ?
N1 C8 C6 127.4(5) . . ?
N1 C8 H8 116.3 . . ?
N2 C9 S1 118.7(4) . . ?
N3 C9 N2 125.2(5) . . ?
N3 C9 S1 116.0(4) . . ?
C15 C10 C11 119.1(5) . . ?
N3 C10 C11 114.9(5) . . ?
N3 C10 C15 125.9(5) . . ?
C10 C11 S1 109.7(4) . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 S1 128.4(5) . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.7(6) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.3(6) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 H15 120.7 . . ?
C14 C15 C10 118.6(5) . . ?
C14 C15 H15 120.7 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
C18 C17 C22 121.8(6) . . ?
C18 C17 O4 124.0(5) . . ?
O4 C17 C22 114.2(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(6) . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 118.4(6) . . ?
C22 C21 C23 125.5(5) . . ?
C23 C21 C20 116.1(5) . . ?
C21 C22 C17 118.1(5) . . ?
O5 C22 C17 118.5(5) . . ?
O5 C22 C21 123.4(5) . . ?
C21 C23 H23 116.4 . . ?
N4 C23 C21 127.1(5) . . ?
N4 C23 H23 116.4 . . ?
N5 C24 S2 118.3(5) . . ?
N6 C24 N5 125.8(6) . . ?
N6 C24 S2 115.9(4) . . ?
C26 C25 N6 125.3(6) . . ?
C30 C25 C26 119.2(5) . . ?
C30 C25 N6 115.4(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.8(7) . . ?
C30 C29 H29 121.1 . . ?
C25 C30 C29 122.3(6) . . ?
C25 C30 S2 110.2(5) . . ?
C29 C30 S2 127.5(6) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
Dy1 Dy1 Dy2 61.576(7) 2_655 . ?
Dy1 Dy1 Dy2 61.501(7) 2_655 2_655 ?
Dy2 Dy1 Dy2 57.146(9) . 2_655 ?
N1 Dy1 Dy1 118.04(11) . 2_655 ?
N1 Dy1 Dy2 119.98(11) . 2_655 ?
N1 Dy1 Dy2 177.08(11) . . ?
N1 Dy1 O2 71.56(14) . 2_655 ?
N3 Dy1 Dy1 170.00(11) . 2_655 ?
N3 Dy1 Dy2 108.51(11) . 2_655 ?
N3 Dy1 Dy2 114.46(10) . . ?
N3 Dy1 N1 65.39(15) . . ?
N3 Dy1 O2 85.77(14) . 2_655 ?
N3 Dy1 O3 146.65(14) . 2_655 ?
O1 Dy1 Dy1 37.64(9) . 2_655 ?
O1 Dy1 Dy2 34.15(5) . . ?
O1 Dy1 Dy2 34.09(5) . 2_655 ?
O1 Dy1 N1 143.80(12) . . ?
O1 Dy1 N3 133.95(14) . . ?
O1 Dy1 O2 130.30(10) . 2_655 ?
O1 Dy1 O3 72.01(11) . 2_655 ?
O1 Dy1 O3 75.20(12) . . ?
O1 Dy1 O6 72.62(10) . . ?
O1 Dy1 O7 71.67(10) . 2_655 ?
O2 Dy1 Dy1 104.21(9) 2_655 2_655 ?
O2 Dy1 Dy2 164.22(9) 2_655 2_655 ?
O2 Dy1 Dy2 111.36(9) 2_655 . ?
O3 Dy1 Dy1 46.66(9) . 2_655 ?
O3 Dy1 Dy1 43.01(9) 2_655 2_655 ?
O3 Dy1 Dy2 74.33(8) 2_655 . ?
O3 Dy1 Dy2 103.03(8) 2_655 2_655 ?
O3 Dy1 Dy2 106.63(9) . . ?
O3 Dy1 Dy2 75.85(9) . 2_655 ?
O3 Dy1 N1 107.46(13) 2_655 . ?
O3 Dy1 N1 72.42(14) . . ?
O3 Dy1 N3 133.27(14) . . ?
O3 Dy1 O2 99.52(13) . 2_655 ?
O3 Dy1 O2 61.78(12) 2_655 2_655 ?
O3 Dy1 O3 64.99(17) . 2_655 ?
O6 Dy1 Dy1 93.65(9) . 2_655 ?
O6 Dy1 Dy2 90.00(9) . 2_655 ?
O6 Dy1 Dy2 38.47(9) . . ?
O6 Dy1 N1 143.50(14) . . ?
O6 Dy1 N3 86.60(14) . . ?
O6 Dy1 O2 84.04(13) . 2_655 ?
O6 Dy1 O3 140.02(13) . . ?
O6 Dy1 O3 82.79(13) . 2_655 ?
O6 Dy1 O7 109.20(13) . 2_655 ?
O7 Dy1 Dy1 92.94(9) 2_655 2_655 ?
O7 Dy1 Dy2 37.58(9) 2_655 2_655 ?
O7 Dy1 Dy2 89.08(9) 2_655 . ?
O7 Dy1 N1 88.04(14) 2_655 . ?
O7 Dy1 N3 77.58(15) 2_655 . ?
O7 Dy1 O2 157.80(12) 2_655 2_655 ?
O7 Dy1 O3 135.75(13) 2_655 2_655 ?
O7 Dy1 O3 81.93(13) 2_655 . ?
Dy1 Dy2 Dy1 56.922(9) . 2_655 ?
Dy2 Dy2 Dy1 61.390(7) 2_655 2_655 ?
Dy2 Dy2 Dy1 61.466(7) 2_655 . ?
N4 Dy2 Dy1 119.95(10) . . ?
N4 Dy2 Dy1 176.81(10) . 2_655 ?
N4 Dy2 Dy2 117.02(10) . 2_655 ?
N4 Dy2 O4 72.44(13) . 2_655 ?
N6 Dy2 Dy1 115.64(10) . 2_655 ?
N6 Dy2 Dy1 109.73(10) . . ?
N6 Dy2 Dy2 171.14(10) . 2_655 ?
N6 Dy2 N4 65.48(15) . . ?
N6 Dy2 O4 84.46(13) . 2_655 ?
N6 Dy2 O5 145.92(13) . 2_655 ?
O1 Dy2 Dy1 33.90(5) . 2_655 ?
O1 Dy2 Dy1 33.96(5) . . ?
O1 Dy2 Dy2 37.73(9) . 2_655 ?
O1 Dy2 N4 143.17(11) . . ?
O1 Dy2 N6 135.15(14) . . ?
O1 Dy2 O4 129.91(10) . 2_655 ?
O1 Dy2 O5 74.75(12) . . ?
O1 Dy2 O5 71.96(11) . 2_655 ?
O1 Dy2 O6 71.61(10) . . ?
O1 Dy2 O7 72.70(11) . . ?
O4 Dy2 Dy1 163.81(9) 2_655 . ?
O4 Dy2 Dy1 110.49(9) 2_655 2_655 ?
O4 Dy2 Dy2 104.40(9) 2_655 2_655 ?
O5 Dy2 Dy1 102.80(8) 2_655 . ?
O5 Dy2 Dy1 75.72(9) . . ?
O5 Dy2 Dy1 74.28(8) 2_655 2_655 ?
O5 Dy2 Dy1 105.82(9) . 2_655 ?
O5 Dy2 Dy2 42.79(8) 2_655 2_655 ?
O5 Dy2 Dy2 45.99(9) . 2_655 ?
O5 Dy2 N4 106.54(13) 2_655 . ?
O5 Dy2 N4 72.09(14) . . ?
O5 Dy2 N6 133.49(14) . . ?
O5 Dy2 O4 62.03(12) 2_655 2_655 ?
O5 Dy2 O4 100.49(12) . 2_655 ?
O5 Dy2 O5 64.18(15) . 2_655 ?
O6 Dy2 Dy1 37.65(9) . . ?
O6 Dy2 Dy1 88.63(9) . 2_655 ?
O6 Dy2 Dy2 93.32(9) . 2_655 ?
O6 Dy2 N4 88.72(14) . . ?
O6 Dy2 N6 78.09(14) . . ?
O6 Dy2 O4 158.45(13) . 2_655 ?
O6 Dy2 O5 82.94(12) . . ?
O6 Dy2 O5 135.94(12) . 2_655 ?
O7 Dy2 Dy1 38.79(10) . 2_655 ?
O7 Dy2 Dy1 89.72(9) . . ?
O7 Dy2 Dy2 94.08(10) . 2_655 ?
O7 Dy2 N4 144.08(14) . . ?
O7 Dy2 N6 86.64(15) . . ?
O7 Dy2 O4 83.21(13) . 2_655 ?
O7 Dy2 O5 83.60(13) . 2_655 ?
O7 Dy2 O5 139.80(14) . . ?
O7 Dy2 O6 108.02(12) . . ?
C8 N1 Dy1 128.3(4) . . ?
C8 N1 N2 114.6(5) . . ?
N2 N1 Dy1 116.5(3) . . ?
C9 N2 N1 114.9(4) . . ?
C9 N2 H2 122.6 . . ?
N1 N2 H2 122.6 . . ?
C9 N3 C10 110.1(5) . . ?
C9 N3 Dy1 117.1(4) . . ?
C10 N3 Dy1 131.4(4) . . ?
C23 N4 Dy2 129.7(4) . . ?
C23 N4 N5 113.6(5) . . ?
N5 N4 Dy2 116.4(3) . . ?
C24 N5 N4 114.7(5) . . ?
C24 N6 C25 109.8(5) . . ?
C24 N6 Dy2 116.3(4) . . ?
C25 N6 Dy2 133.8(4) . . ?
Dy1 O1 Dy1 104.71(19) 2_655 . ?
Dy1 O1 Dy2 112.007(10) 2_655 . ?
Dy1 O1 Dy2 111.887(10) 2_655 2_655 ?
Dy1 O1 Dy2 111.886(10) . . ?
Dy1 O1 Dy2 112.010(10) . 2_655 ?
Dy2 O1 Dy2 104.53(18) . 2_655 ?
C1 O2 Dy1 123.4(3) . 2_655 ?
C2 O2 C1 116.9(4) . . ?
C2 O2 Dy1 116.2(3) . 2_655 ?
C7 O3 Dy1 134.0(4) . . ?
C7 O3 Dy1 119.1(3) . 2_655 ?
Dy1 O3 Dy1 90.33(13) . 2_655 ?
C16 O4 Dy2 124.9(3) . 2_655 ?
C17 O4 C16 115.6(4) . . ?
C17 O4 Dy2 117.4(3) . 2_655 ?
C22 O5 Dy2 136.6(3) . . ?
C22 O5 Dy2 120.7(3) . 2_655 ?
Dy2 O5 Dy2 91.22(12) . 2_655 ?
C31 O6 Dy1 126.3(3) . . ?
C31 O6 Dy2 129.3(3) . . ?
Dy1 O6 Dy2 103.88(15) . . ?
C32 O7 Dy1 129.3(3) . 2_655 ?
C32 O7 Dy2 126.4(3) . . ?
Dy2 O7 Dy1 103.62(14) . 2_655 ?
C11 S1 C9 89.0(3) . . ?
C24 S2 C30 88.5(3) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O8 C33 H33A 109.5 . . ?
O8 C33 H33B 109.5 . . ?
O8 C33 H33C 109.5 . . ?
C33 O8 H8A 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C34 H34A 109.5 . . ?
O9 C34 H34B 109.5 . . ?
O9 C34 H34C 109.5 . . ?
C34 O9 H9 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O2 1.442(7) . ?
C2 C3 1.369(8) . ?
C2 C7 1.411(8) . ?
C2 O2 1.398(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.425(8) . ?
C6 C7 1.409(8) . ?
C6 C8 1.442(8) . ?
C7 O3 1.310(6) . ?
C8 H8 0.9300 . ?
C8 N1 1.279(7) . ?
C9 N2 1.329(7) . ?
C9 N3 1.314(7) . ?
C9 S1 1.741(6) . ?
C10 C11 1.398(8) . ?
C10 C15 1.397(7) . ?
C10 N3 1.395(7) . ?
C11 C12 1.390(8) . ?
C11 S1 1.739(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(8) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 O4 1.430(7) . ?
C17 C18 1.376(7) . ?
C17 C22 1.409(8) . ?
C17 O4 1.384(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.428(8) . ?
C21 C22 1.405(8) . ?
C21 C23 1.428(8) . ?
C22 O5 1.314(6) . ?
C23 H23 0.9300 . ?
C23 N4 1.290(7) . ?
C24 N5 1.347(7) . ?
C24 N6 1.326(7) . ?
C24 S2 1.746(6) . ?
C25 C26 1.387(8) . ?
C25 C30 1.382(8) . ?
C25 N6 1.397(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(8) . ?
C30 S2 1.753(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 O6 1.416(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 O7 1.413(6) . ?
Dy1 Dy1 3.4473(5) 2_655 ?
Dy1 Dy2 3.6156(4) . ?
Dy1 Dy2 3.6182(4) 2_655 ?
Dy1 N1 2.524(4) . ?
Dy1 N3 2.460(5) . ?
Dy1 O1 2.177(3) . ?
Dy1 O2 2.573(4) 2_655 ?
Dy1 O3 2.507(4) 2_655 ?
Dy1 O3 2.352(4) . ?
Dy1 O6 2.275(4) . ?
Dy1 O7 2.333(4) 2_655 ?
Dy2 Dy1 3.6181(4) 2_655 ?
Dy2 Dy2 3.4598(6) 2_655 ?
Dy2 N4 2.545(5) . ?
Dy2 N6 2.472(5) . ?
Dy2 O1 2.187(3) . ?
Dy2 O4 2.567(4) 2_655 ?
Dy2 O5 2.489(4) 2_655 ?
Dy2 O5 2.351(3) . ?
Dy2 O6 2.317(3) . ?
Dy2 O7 2.271(4) . ?
N1 N2 1.400(6) . ?
N2 H2 0.8600 . ?
N4 N5 1.393(7) . ?
O1 Dy1 2.177(3) 2_655 ?
O1 Dy2 2.187(3) 2_655 ?
O2 Dy1 2.573(4) 2_655 ?
O3 Dy1 2.507(4) 2_655 ?
O4 Dy2 2.567(4) 2_655 ?
O5 Dy2 2.489(4) 2_655 ?
O7 Dy1 2.332(4) 2_655 ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 O8 1.433(7) . ?
O8 H8A 0.8200 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 O9 1.403(8) . ?
O9 H9 0.8200 . ?
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
C2 C3 C4 C5 -0.2(12) . . . . ?
C2 C7 O3 Dy1 148.4(4) . . . . ?
C2 C7 O3 Dy1 25.3(7) . . . 2_655 ?
C3 C2 C7 C6 0.3(10) . . . . ?
C3 C2 C7 O3 -179.0(6) . . . . ?
C3 C2 O2 C1 -4.9(9) . . . . ?
C3 C2 O2 Dy1 154.6(5) . . . 2_655 ?
C3 C4 C5 C6 0.5(13) . . . . ?
C4 C5 C6 C7 -0.4(11) . . . . ?
C4 C5 C6 C8 -179.9(7) . . . . ?
C5 C6 C7 C2 0.0(9) . . . . ?
C5 C6 C7 O3 179.3(6) . . . . ?
C5 C6 C8 N1 -171.1(7) . . . . ?
C6 C7 O3 Dy1 -153.9(5) . . . 2_655 ?
C6 C7 O3 Dy1 -30.9(8) . . . . ?
C6 C8 N1 Dy1 11.1(10) . . . . ?
C6 C8 N1 N2 -177.4(6) . . . . ?
C7 C2 C3 C4 -0.3(10) . . . . ?
C7 C2 O2 C1 175.3(5) . . . . ?
C7 C2 O2 Dy1 -25.2(6) . . . 2_655 ?
C7 C6 C8 N1 9.5(11) . . . . ?
C8 C6 C7 C2 179.4(6) . . . . ?
C8 C6 C7 O3 -1.3(10) . . . . ?
C8 N1 N2 C9 177.2(6) . . . . ?
C10 C11 C12 C13 -1.3(11) . . . . ?
C10 C11 S1 C9 -0.9(5) . . . . ?
C11 C10 C15 C14 -1.1(9) . . . . ?
C11 C10 N3 C9 -4.8(8) . . . . ?
C11 C10 N3 Dy1 -170.9(4) . . . . ?
C11 C12 C13 C14 -1.8(11) . . . . ?
C12 C11 S1 C9 -178.5(7) . . . . ?
C12 C13 C14 C15 3.6(10) . . . . ?
C13 C14 C15 C10 -2.1(10) . . . . ?
C15 C10 C11 C12 2.8(10) . . . . ?
C15 C10 C11 S1 -175.0(5) . . . . ?
C15 C10 N3 C9 173.5(6) . . . . ?
C15 C10 N3 Dy1 7.4(9) . . . . ?
C17 C18 C19 C20 1.5(12) . . . . ?
C17 C22 O5 Dy2 -152.6(4) . . . . ?
C17 C22 O5 Dy2 -21.0(7) . . . 2_655 ?
C18 C17 C22 C21 2.1(9) . . . . ?
C18 C17 C22 O5 -179.3(5) . . . . ?
C18 C17 O4 C16 3.9(9) . . . . ?
C18 C17 O4 Dy2 -160.7(5) . . . 2_655 ?
C18 C19 C20 C21 -2.2(12) . . . . ?
C19 C20 C21 C22 2.8(11) . . . . ?
C19 C20 C21 C23 -178.0(7) . . . . ?
C20 C21 C22 C17 -2.7(9) . . . . ?
C20 C21 C22 O5 178.8(6) . . . . ?
C20 C21 C23 N4 173.3(6) . . . . ?
C21 C22 O5 Dy2 157.6(4) . . . 2_655 ?
C21 C22 O5 Dy2 26.0(8) . . . . ?
C21 C23 N4 Dy2 -6.6(9) . . . . ?
C21 C23 N4 N5 -179.7(6) . . . . ?
C22 C17 C18 C19 -1.5(10) . . . . ?
C22 C17 O4 C16 -174.4(5) . . . . ?
C22 C17 O4 Dy2 20.9(6) . . . 2_655 ?
C22 C21 C23 N4 -7.6(11) . . . . ?
C23 C21 C22 C17 178.2(6) . . . . ?
C23 C21 C22 O5 -0.4(10) . . . . ?
C23 N4 N5 C24 -173.6(5) . . . . ?
C25 C26 C27 C28 -1.4(10) . . . . ?
C25 C30 S2 C24 -1.1(5) . . . . ?
C26 C25 C30 C29 -1.8(10) . . . . ?
C26 C25 C30 S2 176.6(4) . . . . ?
C26 C25 N6 C24 -173.8(6) . . . . ?
C26 C25 N6 Dy2 3.1(9) . . . . ?
C26 C27 C28 C29 0.8(10) . . . . ?
C27 C28 C29 C30 -0.6(10) . . . . ?
C28 C29 C30 C25 1.1(10) . . . . ?
C28 C29 C30 S2 -177.0(5) . . . . ?
C29 C30 S2 C24 177.2(6) . . . . ?
C30 C25 C26 C27 1.9(9) . . . . ?
C30 C25 N6 C24 3.9(7) . . . . ?
C30 C25 N6 Dy2 -179.2(4) . . . . ?
Dy1 N1 N2 C9 -10.3(7) . . . . ?
Dy2 N4 N5 C24 12.4(6) . . . . ?
N2 C9 N3 C10 -174.0(6) . . . . ?
N2 C9 N3 Dy1 -5.7(9) . . . . ?
N2 C9 S1 C11 176.4(6) . . . . ?
N3 C9 N2 N1 10.9(9) . . . . ?
N3 C9 S1 C11 -1.9(5) . . . . ?
N3 C10 C11 C12 -178.8(6) . . . . ?
N3 C10 C11 S1 3.4(7) . . . . ?
N3 C10 C15 C14 -179.3(6) . . . . ?
N5 C24 N6 C25 174.5(5) . . . . ?
N5 C24 N6 Dy2 -3.0(8) . . . . ?
N5 C24 S2 C30 -175.8(5) . . . . ?
N6 C24 N5 N4 -6.6(9) . . . . ?
N6 C24 S2 C30 3.5(5) . . . . ?
N6 C25 C26 C27 179.6(6) . . . . ?
N6 C25 C30 C29 -179.7(6) . . . . ?
N6 C25 C30 S2 -1.3(7) . . . . ?
O2 C2 C3 C4 -180.0(6) . . . . ?
O2 C2 C7 C6 -179.9(5) . . . . ?
O2 C2 C7 O3 0.8(8) . . . . ?
O4 C17 C18 C19 -179.7(6) . . . . ?
O4 C17 C22 C21 -179.5(5) . . . . ?
O4 C17 C22 O5 -0.9(8) . . . . ?
S1 C9 N2 N1 -167.1(4) . . . . ?
S1 C9 N3 C10 4.1(7) . . . . ?
S1 C9 N3 Dy1 172.4(3) . . . . ?
S1 C11 C12 C13 176.0(6) . . . . ?
S2 C24 N5 N4 172.7(4) . . . . ?
S2 C24 N6 C25 -4.8(6) . . . . ?
S2 C24 N6 Dy2 177.7(2) . . . . ?
