#------------------------------------------------------------------------------
#$Date: 2022-11-03 01:46:30 +0200 (Thu, 03 Nov 2022) $
#$Revision: 278914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711672.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_7711672
loop_
_publ_author_name
'Armenis, Alexandros'
'Bakali, Georgia'
'Brantley, ChristiAnna'
'Raptopoulou, Catherine'
'Psycharis, Vassilis'
'Cunha-Silva, Luis'
'Christou, George'
'Stamatatos, Theocharis'
_publ_section_title
;
 A family of mono-, di-, and tetranuclear DyIII complexes bearing the
 ligand 2,6-diacetylpyridine bis(picolinoylhydrazone) and exhibiting slow
 relaxation of magnetization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02921A
_journal_year                    2022
_chemical_formula_sum            'C50 H51.15 Dy2 F12 N14 O20.57 S4'
_chemical_formula_weight         1858.56
_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_method           SHELXL-2014/6
_audit_update_record
;
2022-10-29 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.1540(10)
_cell_angle_beta                 107.2560(10)
_cell_angle_gamma                97.5960(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8622(2)
_cell_length_b                   13.8457(3)
_cell_length_c                   13.8813(3)
_cell_measurement_reflns_used    30902
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.07
_cell_volume                     1730.70(7)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            32057
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.070
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;                      
The unit cell contains 1 methanol 1 water solvent molecules which 
have been treated as a diffuse contribution to the overall
scattering without specific  atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²+2.2980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7052
_reflns_number_total             7562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02921a2.cif
_cod_data_source_block           COMPLEX2
_cod_original_cell_volume        1730.70(6)
_cod_database_code               7711672
_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.
;
_shelxl_version_number           2014/6
_platon_squeeze_void_probe_radius 1.20
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 0.62130(2) 0.59095(2) 0.63880(2) 0.02189(5) Uani 1 1 d D . . . .
O1 O 0.5121(2) 0.71294(15) 0.56461(16) 0.0281(4) Uani 1 1 d . . . . .
O2 O 0.6175(2) 0.48773(14) 0.48157(15) 0.0245(4) Uani 1 1 d . . . . .
N1 N 0.4588(3) 0.96394(19) 0.6270(2) 0.0367(6) Uani 1 1 d . . . . .
N2 N 0.5875(3) 0.83177(18) 0.7235(2) 0.0305(5) Uani 1 1 d . . . . .
H2 H 0.5835 0.8895 0.7627 0.037 Uiso 1 1 calc R U . . .
N3 N 0.6696(3) 0.76508(18) 0.7605(2) 0.0282(5) Uani 1 1 d . . . . .
N4 N 0.8273(3) 0.63532(19) 0.81073(19) 0.0295(5) Uani 1 1 d . . . . .
N5 N 0.8252(3) 0.49947(18) 0.6486(2) 0.0273(5) Uani 1 1 d . . . . .
N6 N 0.8336(3) 0.43989(18) 0.5570(2) 0.0290(5) Uani 1 1 d . . . . .
N7 N 0.5971(3) 0.38198(18) 0.2928(2) 0.0277(5) Uani 1 1 d . . . . .
C1 C 0.3875(5) 1.0286(3) 0.5838(4) 0.0493(10) Uani 1 1 d . . . . .
C2 C 0.2870(5) 0.9985(3) 0.4862(4) 0.0543(11) Uani 1 1 d . . . . .
C3 C 0.2557(4) 0.8996(3) 0.4298(3) 0.0503(9) Uani 1 1 d . . . . .
H3 H 0.1844 0.8776 0.3621 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3297(4) 0.8320(3) 0.4730(3) 0.0371(7) Uani 1 1 d . . . . .
C5 C 0.4301(3) 0.8661(2) 0.5718(2) 0.0290(6) Uani 1 1 d . . . . .
C6 C 0.5158(3) 0.7978(2) 0.6215(2) 0.0280(6) Uani 1 1 d . . . . .
C7 C 0.7419(4) 0.7871(2) 0.8583(2) 0.0347(7) Uani 1 1 d . . . . .
C8 C 0.7430(5) 0.8776(3) 0.9392(3) 0.0627(13) Uani 1 1 d . . . . .
H8A H 0.8073 0.8763 1.0078 0.094 Uiso 1 1 calc R U . . .
H8B H 0.7780 0.9390 0.9217 0.094 Uiso 1 1 calc R U . . .
H8C H 0.6444 0.8768 0.9412 0.094 Uiso 1 1 calc R U . . .
C9 C 0.8358(3) 0.7158(2) 0.8886(2) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.9333(4) 0.7320(3) 0.9901(3) 0.0411(8) Uani 1 1 d . . . . .
C11 C 1.0242(4) 0.6656(3) 1.0085(3) 0.0429(8) Uani 1 1 d . . . . .
C12 C 1.0210(4) 0.5870(3) 0.9282(3) 0.0380(7) Uani 1 1 d . . . . .
C13 C 0.9219(3) 0.5737(2) 0.8288(2) 0.0313(6) Uani 1 1 d . . . . .
C14 C 0.9213(3) 0.4986(2) 0.7350(2) 0.0309(6) Uani 1 1 d . . . . .
C15 C 1.0307(4) 0.4333(3) 0.7439(3) 0.0447(9) Uani 1 1 d . . . . .
C16 C 0.7249(3) 0.4424(2) 0.4774(2) 0.0261(6) Uani 1 1 d . . . . .
C17 C 0.7221(3) 0.3901(2) 0.3716(2) 0.0270(6) Uani 1 1 d . . . . .
C18 C 0.8392(4) 0.3531(2) 0.3544(3) 0.0358(7) Uani 1 1 d . . . . .
H18 H 0.9254 0.3598 0.4111 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8284(4) 0.3063(3) 0.2534(3) 0.0416(8) Uani 1 1 d . . . . .
C20 C 0.7044(4) 0.3015(3) 0.1728(3) 0.0399(8) Uani 1 1 d . . . . .
C21 C 0.5918(4) 0.3401(2) 0.1953(3) 0.0339(7) Uani 1 1 d . . . . .
O3 O 0.5635(4) 0.45098(19) 0.7047(2) 0.0316(7) Uani 0.902(3) 1 d D . P A 1
O4 O 0.7242(3) 0.3520(3) 0.7875(3) 0.0550(9) Uani 0.902(3) 1 d D . P A 1
O5 O 0.4663(4) 0.2812(2) 0.7023(2) 0.0558(8) Uani 0.902(3) 1 d D . P A 1
S1 S 0.57954(10) 0.36919(7) 0.75464(9) 0.0319(3) Uani 0.902(3) 1 d D . P A 1
C22 C 0.5473(6) 0.4198(4) 0.8748(4) 0.0560(12) Uani 0.902(3) 1 d D . P A 1
F1 F 0.6456(4) 0.5067(3) 0.9296(2) 0.0864(11) Uani 0.902(3) 1 d D . P A 1
F2 F 0.4156(7) 0.4389(4) 0.8569(5) 0.0909(14) Uani 0.902(3) 1 d D . P A 1
F3 F 0.5595(5) 0.3558(3) 0.9340(3) 0.0909(13) Uani 0.902(3) 1 d D . P A 1
O3A O 0.571(4) 0.466(2) 0.730(2) 0.041(3) Uiso 0.098(3) 1 d D U P A 2
O4A O 0.705(2) 0.4673(18) 0.9057(15) 0.044(3) Uiso 0.098(3) 1 d D U P A 2
O5A O 0.664(3) 0.3205(16) 0.768(2) 0.042(3) Uiso 0.098(3) 1 d D U P A 2
S1A S 0.6124(10) 0.4080(8) 0.8066(9) 0.041(2) Uiso 0.098(3) 1 d D U P A 2
C22A C 0.446(2) 0.3608(16) 0.8249(17) 0.042(2) Uiso 0.098(3) 1 d D U P A 2
F1A F 0.408(4) 0.446(2) 0.867(3) 0.040(3) Uiso 0.098(3) 1 d D U P A 2
F2A F 0.360(2) 0.2938(15) 0.7391(15) 0.048(3) Uiso 0.098(3) 1 d D U P A 2
F3A F 0.466(2) 0.3059(15) 0.8927(15) 0.040(3) Uiso 0.098(3) 1 d D U P A 2
O1M O 0.8089(2) 0.69158(16) 0.60026(18) 0.0341(5) Uani 1 1 d . . . . .
H1MB H 0.8337 0.7571 0.6221 0.051 Uiso 1 1 d R U . B 3
H1MA H 0.7644 0.6821 0.5248 0.051 Uiso 0.287(8) 1 d R U P C 3
C24 C 0.8037(6) 0.6984(4) 0.4916(5) 0.0448(14) Uani 0.713(8) 1 d . . P C 4
H24A H 0.8154 0.6342 0.4524 0.067 Uiso 0.713(8) 1 calc R U P C 4
H24B H 0.8822 0.7529 0.4972 0.067 Uiso 0.713(8) 1 calc R U P C 4
H24C H 0.7100 0.7125 0.4551 0.067 Uiso 0.713(8) 1 calc R U P C 4
O25 O 0.8148(10) 0.6791(7) 0.4197(8) 0.043(3) Uani 0.287(8) 1 d . . P C 5
H25 H 0.7701 0.6465 0.3573 0.065 Uiso 0.287(8) 1 d R U P C 5
C26 C 0.917(2) 0.7675(13) 0.4321(11) 0.065(5) Uani 0.287(8) 1 d . . P C 5
H26A H 0.9137 0.7757 0.3631 0.098 Uiso 0.287(8) 1 calc R U P C 5
H26B H 1.0145 0.7611 0.4707 0.098 Uiso 0.287(8) 1 calc R U P C 5
H26C H 0.8923 0.8266 0.4708 0.098 Uiso 0.287(8) 1 calc R U P C 5
O6 O 0.8885(3) 0.89325(19) 0.6873(2) 0.0548(7) Uani 1 1 d . . . . .
O7 O 1.0602(4) 0.9067(2) 0.8577(2) 0.0624(8) Uani 1 1 d . . . . .
O8 O 0.9653(3) 1.0522(2) 0.8178(2) 0.0606(8) Uani 1 1 d . . . . .
S2 S 1.00014(10) 0.95682(7) 0.78035(7) 0.04048(19) Uani 1 1 d . . . . .
C23 C 1.1461(5) 0.9917(4) 0.7320(4) 0.0670(12) Uani 1 1 d . . . . .
F4 F 1.1862(4) 0.9096(3) 0.6898(3) 0.1028(12) Uani 1 1 d . . . . .
F5 F 1.1023(4) 1.0383(3) 0.6568(3) 0.0992(11) Uani 1 1 d . . . . .
F6 F 1.2586(4) 1.0525(3) 0.8049(4) 0.1224(15) Uani 1 1 d . . . . .
H1 H 0.412(4) 1.090(3) 0.624(3) 0.049(11) Uiso 1 1 d . . . . .
H2A H 0.242(5) 1.035(3) 0.464(3) 0.054(13) Uiso 1 1 d . . . . .
H4 H 0.313(4) 0.765(3) 0.438(3) 0.042(10) Uiso 1 1 d . . . . .
H10 H 0.938(4) 0.790(3) 1.045(3) 0.035(9) Uiso 1 1 d . . . . .
H11 H 1.084(5) 0.674(3) 1.066(3) 0.050(12) Uiso 1 1 d . . . . .
H12 H 1.080(4) 0.541(3) 0.938(3) 0.038(10) Uiso 1 1 d . . . . .
H15A H 1.020(6) 0.388(4) 0.779(4) 0.080(17) Uiso 1 1 d . . . . .
H15B H 1.025(5) 0.391(4) 0.679(4) 0.067(14) Uiso 1 1 d . . . . .
H15C H 1.123(7) 0.468(4) 0.776(5) 0.093(19) Uiso 1 1 d . . . . .
H19 H 0.902(4) 0.282(3) 0.240(3) 0.042(10) Uiso 1 1 d . . . . .
H20 H 0.695(4) 0.277(3) 0.108(3) 0.039(10) Uiso 1 1 d . . . . .
H21 H 0.509(4) 0.339(2) 0.143(3) 0.025(8) 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'
F F 0.0171 0.0103 '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
O2 Dy1 O1 95.85(7) . . ?
O2 Dy1 O3 93.06(8) . . ?
O1 Dy1 O3 140.72(9) . . ?
O2 Dy1 O2 65.75(8) . 2_666 ?
O1 Dy1 O2 70.56(7) . 2_666 ?
O3 Dy1 O2 78.65(9) . 2_666 ?
O2 Dy1 O3A 101.1(9) . . ?
O1 Dy1 O3A 139.7(9) . . ?
O2 Dy1 O3A 83.5(9) 2_666 . ?
O2 Dy1 O1M 78.40(7) . . ?
O1 Dy1 O1M 74.02(7) . . ?
O3 Dy1 O1M 145.23(9) . . ?
O2 Dy1 O1M 125.48(7) 2_666 . ?
O3A Dy1 O1M 145.2(9) . . ?
O2 Dy1 N5 63.79(7) . . ?
O1 Dy1 N5 143.05(8) . . ?
O3 Dy1 N5 74.13(10) . . ?
O2 Dy1 N5 120.16(7) 2_666 . ?
O3A Dy1 N5 76.8(9) . . ?
O1M Dy1 N5 71.87(8) . . ?
O2 Dy1 N4 125.70(7) . . ?
O1 Dy1 N4 123.50(7) . . ?
O3 Dy1 N4 79.39(9) . . ?
O2 Dy1 N4 155.77(8) 2_666 . ?
O3A Dy1 N4 73.5(9) . . ?
O1M Dy1 N4 78.74(8) . . ?
N5 Dy1 N4 62.43(8) . . ?
O2 Dy1 N3 150.02(8) . . ?
O1 Dy1 N3 63.66(7) . . ?
O3 Dy1 N3 116.75(9) . . ?
O2 Dy1 N3 120.75(7) 2_666 . ?
O3A Dy1 N3 108.6(9) . . ?
O1M Dy1 N3 75.03(8) . . ?
N5 Dy1 N3 119.07(8) . . ?
N4 Dy1 N3 61.89(8) . . ?
O2 Dy1 N7 128.87(7) . 2_666 ?
O1 Dy1 N7 72.33(7) . 2_666 ?
O3 Dy1 N7 72.36(9) . 2_666 ?
O2 Dy1 N7 63.40(7) 2_666 2_666 ?
O3A Dy1 N7 68.5(9) . 2_666 ?
O1M Dy1 N7 138.21(7) . 2_666 ?
N5 Dy1 N7 144.59(8) . 2_666 ?
N4 Dy1 N7 100.07(8) . 2_666 ?
N3 Dy1 N7 68.23(8) . 2_666 ?
O2 Dy1 Dy1 33.40(4) . 2_666 ?
O1 Dy1 Dy1 81.89(5) . 2_666 ?
O3 Dy1 Dy1 84.98(7) . 2_666 ?
O2 Dy1 Dy1 32.35(5) 2_666 2_666 ?
O3A Dy1 Dy1 92.6(9) . 2_666 ?
O1M Dy1 Dy1 103.44(5) . 2_666 ?
N5 Dy1 Dy1 92.53(6) . 2_666 ?
N4 Dy1 Dy1 153.25(6) . 2_666 ?
N3 Dy1 Dy1 144.79(5) . 2_666 ?
N7 Dy1 Dy1 95.63(5) 2_666 2_666 ?
C6 O1 Dy1 120.73(19) . . ?
C16 O2 Dy1 120.74(17) . . ?
C16 O2 Dy1 118.65(17) . 2_666 ?
Dy1 O2 Dy1 114.25(7) . 2_666 ?
C1 N1 C5 119.1(3) . . ?
C6 N2 N3 111.6(2) . . ?
C6 N2 H2 124.2 . . ?
N3 N2 H2 124.2 . . ?
C7 N3 N2 118.4(3) . . ?
C7 N3 Dy1 123.2(2) . . ?
N2 N3 Dy1 116.83(17) . . ?
C13 N4 C9 119.5(3) . . ?
C13 N4 Dy1 120.1(2) . . ?
C9 N4 Dy1 120.18(19) . . ?
C14 N5 N6 116.4(2) . . ?
C14 N5 Dy1 124.1(2) . . ?
N6 N5 Dy1 119.40(17) . . ?
C16 N6 N5 109.7(2) . . ?
C21 N7 C17 117.4(3) . . ?
C21 N7 Dy1 128.1(2) . 2_666 ?
C17 N7 Dy1 112.40(19) . 2_666 ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 114(3) . . ?
C2 C1 H1 124(3) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2A 121(3) . . ?
C3 C2 H2A 119(3) . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 119(2) . . ?
C3 C4 H4 122(2) . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 117.2(3) . . ?
C4 C5 C6 121.4(3) . . ?
O1 C6 N2 125.7(3) . . ?
O1 C6 C5 117.9(3) . . ?
N2 C6 C5 116.3(3) . . ?
N3 C7 C9 114.3(3) . . ?
N3 C7 C8 126.0(3) . . ?
C9 C7 C8 119.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 121.3(3) . . ?
N4 C9 C7 115.9(3) . . ?
C10 C9 C7 122.8(3) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10 121(2) . . ?
C9 C10 H10 120(2) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 118(3) . . ?
C10 C11 H11 121(3) . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 122(2) . . ?
C13 C12 H12 119(2) . . ?
N4 C13 C12 121.1(3) . . ?
N4 C13 C14 115.6(3) . . ?
C12 C13 C14 123.1(3) . . ?
N5 C14 C13 114.6(3) . . ?
N5 C14 C15 125.0(3) . . ?
C13 C14 C15 120.3(3) . . ?
C14 C15 H15A 114(4) . . ?
C14 C15 H15B 114(3) . . ?
H15A C15 H15B 100(4) . . ?
C14 C15 H15C 114(4) . . ?
H15A C15 H15C 105(5) . . ?
H15B C15 H15C 109(5) . . ?
N6 C16 O2 126.1(3) . . ?
N6 C16 C17 117.4(2) . . ?
O2 C16 C17 116.5(2) . . ?
N7 C17 C18 122.4(3) . . ?
N7 C17 C16 115.1(2) . . ?
C18 C17 C16 122.5(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120(3) . . ?
C18 C19 H19 121(3) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 122(2) . . ?
C21 C20 H20 118(3) . . ?
N7 C21 C20 122.9(3) . . ?
N7 C21 H21 116(2) . . ?
C20 C21 H21 121(2) . . ?
S1 O3 Dy1 161.1(2) . . ?
O5 S1 O4 116.1(2) . . ?
O5 S1 O3 113.47(19) . . ?
O4 S1 O3 114.5(2) . . ?
O5 S1 C22 104.4(2) . . ?
O4 S1 C22 104.5(2) . . ?
O3 S1 C22 101.78(19) . . ?
F2 C22 F3 107.3(5) . . ?
F2 C22 F1 108.6(5) . . ?
F3 C22 F1 108.2(4) . . ?
F2 C22 S1 111.6(4) . . ?
F3 C22 S1 111.4(3) . . ?
F1 C22 S1 109.6(3) . . ?
S1A O3A Dy1 154(2) . . ?
O4A S1A O5A 113.0(16) . . ?
O4A S1A O3A 113.6(17) . . ?
O5A S1A O3A 112.8(18) . . ?
O4A S1A C22A 105.8(13) . . ?
O5A S1A C22A 106.1(14) . . ?
O3A S1A C22A 104.7(15) . . ?
F2A C22A F3A 101.6(18) . . ?
F2A C22A F1A 123(2) . . ?
F3A C22A F1A 108(2) . . ?
F2A C22A S1A 109.5(15) . . ?
F3A C22A S1A 111.8(15) . . ?
F1A C22A S1A 103.1(18) . . ?
C24 O1M Dy1 124.9(2) . . ?
Dy1 O1M H1MB 123.8 . . ?
Dy1 O1M H1MA 101.5 . . ?
H1MB O1M H1MA 101.0 . . ?
O1M C24 H24A 109.5 . . ?
O1M C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1M C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 O25 H25 114.3 . . ?
O25 C26 H26A 109.5 . . ?
O25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 S2 O8 116.10(19) . . ?
O7 S2 O6 115.17(19) . . ?
O8 S2 O6 113.00(18) . . ?
O7 S2 C23 104.7(2) . . ?
O8 S2 C23 103.1(2) . . ?
O6 S2 C23 102.5(2) . . ?
F6 C23 F4 109.2(5) . . ?
F6 C23 F5 107.4(5) . . ?
F4 C23 F5 106.9(4) . . ?
F6 C23 S2 112.4(4) . . ?
F4 C23 S2 110.2(3) . . ?
F5 C23 S2 110.6(3) . . ?
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 O2 2.3305(19) . ?
Dy1 O1 2.3726(19) . ?
Dy1 O3 2.383(2) . ?
Dy1 O2 2.3970(18) 2_666 ?
Dy1 O3A 2.422(15) . ?
Dy1 O1M 2.423(2) . ?
Dy1 N5 2.500(2) . ?
Dy1 N4 2.525(2) . ?
Dy1 N3 2.530(2) . ?
Dy1 N7 2.638(2) 2_666 ?
Dy1 Dy1 3.9707(3) 2_666 ?
O1 C6 1.259(3) . ?
O2 C16 1.310(3) . ?
O2 Dy1 2.3970(18) 2_666 ?
N1 C1 1.340(5) . ?
N1 C5 1.355(4) . ?
N2 C6 1.328(4) . ?
N2 N3 1.386(3) . ?
N2 H2 0.8800 . ?
N3 C7 1.279(4) . ?
N4 C13 1.350(4) . ?
N4 C9 1.353(4) . ?
N5 C14 1.292(4) . ?
N5 N6 1.395(4) . ?
N6 C16 1.302(4) . ?
N7 C21 1.339(4) . ?
N7 C17 1.356(4) . ?
N7 Dy1 2.638(2) 2_666 ?
C1 C2 1.360(7) . ?
C1 H1 0.87(4) . ?
C2 C3 1.370(6) . ?
C2 H2A 0.77(4) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(5) . ?
C4 H4 0.93(4) . ?
C5 C6 1.492(4) . ?
C7 C9 1.481(4) . ?
C7 C8 1.493(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.403(4) . ?
C10 C11 1.377(5) . ?
C10 H10 0.96(4) . ?
C11 C12 1.374(5) . ?
C11 H11 0.81(4) . ?
C12 C13 1.392(4) . ?
C12 H12 0.92(4) . ?
C13 C14 1.483(5) . ?
C14 C15 1.492(4) . ?
C15 H15A 0.89(6) . ?
C15 H15B 0.94(5) . ?
C15 H15C 0.90(6) . ?
C16 C17 1.485(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19 0.89(4) . ?
C20 C21 1.382(5) . ?
C20 H20 0.87(4) . ?
C21 H21 0.91(3) . ?
O3 S1 1.450(2) . ?
O4 S1 1.432(3) . ?
O5 S1 1.431(3) . ?
S1 C22 1.805(5) . ?
C22 F2 1.321(7) . ?
C22 F3 1.324(5) . ?
C22 F1 1.355(6) . ?
O3A S1A 1.469(15) . ?
O4A S1A 1.409(16) . ?
O5A S1A 1.439(16) . ?
S1A C22A 1.798(16) . ?
C22A F2A 1.313(18) . ?
C22A F3A 1.315(18) . ?
C22A F1A 1.348(19) . ?
O1M C24 1.517(6) . ?
O1M H1MB 0.8700 . ?
O1M H1MA 0.9802 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O25 C26 1.422(19) . ?
O25 H25 0.8400 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O6 S2 1.441(3) . ?
O7 S2 1.424(3) . ?
O8 S2 1.438(3) . ?
S2 C23 1.812(5) . ?
C23 F6 1.301(6) . ?
C23 F4 1.329(6) . ?
C23 F5 1.335(6) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.171 0.249 0.787 33 0 ' '
2 0.500 1.000 0.000 154 31 ' '
3 0.829 0.751 0.212 33 0 ' '
