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#$Date: 2020-07-06 05:53:38 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/46/7704614.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_7704614
loop_
_publ_author_name
'Fondo, Matilde'
'Corredoira-Vázquez, Julio'
'García-Deibe, Ana M'
'Gómez-Coca, Silvia'
'Ruiz, Eliseo'
'Sanmartín-Matalobos, Jesús'
_publ_section_title
;
 Dysprosium-based complexes with a flat pentadentate donor: a magnetic and
 ab initio study.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8389
_journal_page_last               8401
_journal_paper_doi               10.1039/d0dt01293a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C21 H21 Dy N4 O7, 2(H2 O)'
_chemical_formula_sum            'C21 H25 Dy N4 O9'
_chemical_formula_weight         639.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-03 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.009(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9344(8)
_cell_length_b                   8.2685(5)
_cell_length_c                   20.4164(11)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.875
_cell_volume                     2316.5(2)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX3'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'WinGX 2020.1 (Farrugia, 2012)'
_computing_publication_material  'WinGX 2020.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/1 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            179276
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.876
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.7251
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.446
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.446
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+5.8723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6908
_reflns_number_total             7050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01293a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704612--7704615.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704614
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.574
_shelx_estimated_absorpt_t_max   0.779
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Dy1 Dy 0.30196(2) 0.55447(2) 0.64041(2) 0.00838(3) Uani 1 1 d . . . . .
N1 N 0.14088(15) 0.4315(2) 0.58745(10) 0.0110(4) Uani 1 1 d . . . . .
N3 N 0.46755(15) 0.4307(3) 0.63642(10) 0.0128(4) Uani 1 1 d . . . . .
N2 N 0.30802(15) 0.3405(3) 0.55453(10) 0.0131(4) Uani 1 1 d . . . . .
O1 O 0.17449(12) 0.6586(2) 0.68211(9) 0.0132(3) Uani 1 1 d . . . . .
O2 O 0.41283(13) 0.5872(2) 0.73613(8) 0.0130(3) Uani 1 1 d . . . . .
O11 O 0.22438(14) 0.7006(2) 0.53627(9) 0.0181(4) Uani 1 1 d . . . . .
O12 O 0.38001(14) 0.6693(3) 0.54518(9) 0.0185(4) Uani 1 1 d . . . . .
N10 N 0.30083(16) 0.7174(3) 0.51074(11) 0.0153(4) Uani 1 1 d . . . . .
O10 O 0.29726(16) 0.7758(3) 0.45517(10) 0.0237(4) Uani 1 1 d . . . . .
O1W O 0.27565(14) 0.3180(2) 0.70069(9) 0.0137(3) Uani 1 1 d . . . . .
O1S O 0.3410(7) 0.8536(14) 0.6691(4) 0.0143(14) Uani 0.5 1 d . . P A 1
H1S H 0.372425 0.832783 0.707573 0.017 Uiso 0.5 1 d R U P A 1
C1S C 0.3988(4) 0.9774(6) 0.6448(3) 0.0172(10) Uani 0.5 1 d . . P A 1
H1SA H 0.377172 0.991175 0.596287 0.021 Uiso 0.5 1 calc R U P A 1
H1SB H 0.389323 1.081478 0.666714 0.021 Uiso 0.5 1 calc R U P A 1
O1S' O 0.3249(7) 0.8459(14) 0.6512(4) 0.0133(13) Uani 0.5 1 d . U P A 2
H1S' H 0.272287 0.878105 0.654182 0.016 Uiso 0.5 1 d R U P A 2
C1S' C 0.4045(3) 0.9368(6) 0.6892(2) 0.0128(8) Uani 0.5 1 d . . P A 2
H1SC H 0.419631 0.891400 0.734667 0.015 Uiso 0.5 1 calc R U P A 2
H1SD H 0.383376 1.050283 0.692951 0.015 Uiso 0.5 1 calc R U P A 2
C2S C 0.4991(2) 0.9351(4) 0.65776(14) 0.0219(5) Uani 1 1 d . . . . .
HB H 0.535184 1.036469 0.667982 0.033 Uiso 0.5 1 d R U P A 1
HC H 0.530843 0.848961 0.686669 0.033 Uiso 0.5 1 d R U P A 1
HD H 0.498763 0.906100 0.611150 0.033 Uiso 0.5 1 d R U P A 1
HE H 0.546193 1.012310 0.681290 0.033 Uiso 0.5 1 d R U P A 2
HF H 0.527503 0.826360 0.661341 0.033 Uiso 0.5 1 d R U P A 2
HG H 0.482634 0.965800 0.610792 0.033 Uiso 0.5 1 d R U P A 2
C1 C 0.08332(17) 0.6121(3) 0.66218(12) 0.0125(4) Uani 1 1 d . . . . .
C2 C 0.00622(18) 0.6798(3) 0.68934(13) 0.0151(4) Uani 1 1 d . . . . .
H2 H 0.019556 0.761392 0.722449 0.018 Uiso 1 1 calc R U . . .
C3 C -0.08855(18) 0.6291(3) 0.66844(13) 0.0165(5) Uani 1 1 d . . . . .
H3 H -0.139477 0.676345 0.687443 0.020 Uiso 1 1 calc R U . . .
C4 C -0.11094(18) 0.5093(3) 0.61979(13) 0.0170(5) Uani 1 1 d . . . . .
H4 H -0.176382 0.474759 0.606152 0.020 Uiso 1 1 calc R U . . .
C5 C -0.03666(18) 0.4417(3) 0.59172(12) 0.0150(4) Uani 1 1 d . . . . .
H5 H -0.051221 0.360902 0.558375 0.018 Uiso 1 1 calc R U . . .
C6 C 0.05981(17) 0.4919(3) 0.61235(12) 0.0116(4) Uani 1 1 d . . . . .
C7 C 0.13492(18) 0.3324(3) 0.53842(12) 0.0128(4) Uani 1 1 d . . . . .
H7 H 0.073670 0.293505 0.516253 0.015 Uiso 1 1 calc R U . . .
C8 C 0.22588(18) 0.2816(3) 0.51799(12) 0.0131(4) Uani 1 1 d . . . . .
C9 C 0.2272(2) 0.1796(3) 0.46371(12) 0.0167(5) Uani 1 1 d . . . . .
H9 H 0.168338 0.136716 0.439478 0.020 Uiso 1 1 calc R U . . .
C10 C 0.3163(2) 0.1419(4) 0.44577(13) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.318780 0.077722 0.407498 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4015(2) 0.1987(4) 0.48426(13) 0.0210(5) Uani 1 1 d . . . . .
H11 H 0.463265 0.171982 0.473540 0.025 Uiso 1 1 calc R U . . .
C12 C 0.39454(19) 0.2962(3) 0.53909(12) 0.0157(5) Uani 1 1 d . . . . .
C13 C 0.48088(18) 0.3492(3) 0.58555(12) 0.0165(5) Uani 1 1 d . . . . .
H13 H 0.544633 0.323872 0.578156 0.020 Uiso 1 1 calc R U . . .
C14 C 0.54209(18) 0.4785(3) 0.68824(12) 0.0127(4) Uani 1 1 d . . . . .
C15 C 0.64203(18) 0.4456(4) 0.69231(13) 0.0190(5) Uani 1 1 d . . . . .
H15 H 0.664299 0.388065 0.657543 0.023 Uiso 1 1 calc R U . . .
C16 C 0.70780(19) 0.4971(4) 0.74707(14) 0.0212(5) Uani 1 1 d . . . . .
H16 H 0.775319 0.474726 0.750213 0.025 Uiso 1 1 calc R U . . .
C17 C 0.67413(19) 0.5823(3) 0.79775(14) 0.0192(5) Uani 1 1 d . . . . .
H17 H 0.719549 0.619185 0.834922 0.023 Uiso 1 1 calc R U . . .
C18 C 0.57614(19) 0.6140(3) 0.79480(13) 0.0164(5) Uani 1 1 d . . . . .
H18 H 0.554904 0.671498 0.829949 0.020 Uiso 1 1 calc R U . . .
C19 C 0.50753(17) 0.5614(3) 0.73997(12) 0.0123(4) Uani 1 1 d . . . . .
O2W O 0.33302(14) 0.5500(2) 0.84499(9) 0.0173(4) Uani 1 1 d . . . . .
H2W1 H 0.365057 0.556506 0.810902 0.021 Uiso 1 1 d R U . B 2
H2W2 H 0.372267 0.505935 0.876929 0.021 Uiso 0.5 1 d R U P B 2
H2W3 H 0.292097 0.478830 0.824593 0.021 Uiso 0.5 1 d R U P C 1
O3W O 0.06112(16) 0.9095(3) 0.54406(11) 0.0279(5) Uani 1 1 d . . . . .
H3W1 H 0.111945 0.864225 0.531241 0.034 Uiso 1 1 d R U . . .
H3W2 H 0.085785 0.955375 0.584071 0.034 Uiso 0.5 1 d R U P D 1
H3W3 H 0.041135 0.959985 0.509841 0.034 Uiso 0.5 1 d R U P E 2
H1W1 H 0.295(3) 0.285(5) 0.738(2) 0.037(12) Uiso 1 1 d . . . . .
H1W2 H 0.240(3) 0.236(6) 0.680(2) 0.041(12) 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'
N N 0.0061 0.0033 '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'
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 Dy1 O2 95.22(6) . . ?
O1 Dy1 O1W 85.21(7) . . ?
O2 Dy1 O1W 78.27(6) . . ?
O1 Dy1 O1S' 71.9(3) . . ?
O2 Dy1 O1S' 75.32(16) . . ?
O1W Dy1 O1S' 142.9(2) . . ?
O1 Dy1 N2 130.93(7) . . ?
O2 Dy1 N2 125.62(7) . . ?
O1W Dy1 N2 78.93(7) . . ?
O1S' Dy1 N2 138.0(2) . . ?
O1 Dy1 O11 83.43(6) . . ?
O2 Dy1 O11 142.30(7) . . ?
O1W Dy1 O11 138.64(6) . . ?
O1S' Dy1 O11 68.44(15) . . ?
N2 Dy1 O11 79.03(7) . . ?
O1 Dy1 N1 67.57(6) . . ?
O2 Dy1 N1 146.15(6) . . ?
O1W Dy1 N1 71.63(6) . . ?
O1S' Dy1 N1 122.0(2) . . ?
N2 Dy1 N1 63.37(7) . . ?
O11 Dy1 N1 67.25(6) . . ?
O1 Dy1 N3 160.12(6) . . ?
O2 Dy1 N3 65.94(6) . . ?
O1W Dy1 N3 84.71(7) . . ?
O1S' Dy1 N3 107.2(3) . . ?
N2 Dy1 N3 63.32(7) . . ?
O11 Dy1 N3 115.17(6) . . ?
N1 Dy1 N3 124.64(7) . . ?
O1 Dy1 O12 127.28(7) . . ?
O2 Dy1 O12 106.92(6) . . ?
O1W Dy1 O12 145.21(7) . . ?
O1S' Dy1 O12 68.7(2) . . ?
N2 Dy1 O12 70.17(7) . . ?
O11 Dy1 O12 50.22(6) . . ?
N1 Dy1 O12 106.62(6) . . ?
N3 Dy1 O12 67.54(6) . . ?
O1 Dy1 O1S 72.5(3) . . ?
O2 Dy1 O1S 66.90(17) . . ?
O1W Dy1 O1S 135.9(2) . . ?
N2 Dy1 O1S 143.7(2) . . ?
O11 Dy1 O1S 76.95(17) . . ?
N1 Dy1 O1S 128.3(2) . . ?
N3 Dy1 O1S 103.7(2) . . ?
O12 Dy1 O1S 73.5(2) . . ?
C7 N1 C6 124.1(2) . . ?
C7 N1 Dy1 121.45(16) . . ?
C6 N1 Dy1 114.27(15) . . ?
C13 N3 C14 124.6(2) . . ?
C13 N3 Dy1 119.99(17) . . ?
C14 N3 Dy1 114.82(15) . . ?
C8 N2 C12 118.8(2) . . ?
C8 N2 Dy1 121.06(16) . . ?
C12 N2 Dy1 119.74(17) . . ?
C1 O1 Dy1 123.18(15) . . ?
C19 O2 Dy1 123.31(15) . . ?
N10 O11 Dy1 97.53(14) . . ?
N10 O12 Dy1 95.38(14) . . ?
O10 N10 O12 122.0(2) . . ?
O10 N10 O11 121.3(2) . . ?
O12 N10 O11 116.7(2) . . ?
Dy1 O1W H1W1 135(3) . . ?
Dy1 O1W H1W2 120(3) . . ?
H1W1 O1W H1W2 105(4) . . ?
C1S O1S Dy1 135.3(6) . . ?
C1S O1S H1S 103.5 . . ?
Dy1 O1S H1S 94.1 . . ?
C2S C1S O1S 110.5(5) . . ?
C2S C1S H1SA 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
C1S' O1S' Dy1 129.7(6) . . ?
C1S' O1S' H1S' 114.7 . . ?
Dy1 O1S' H1S' 103.3 . . ?
O1S' C1S' C2S 113.4(5) . . ?
O1S' C1S' H1SC 108.9 . . ?
C2S C1S' H1SC 108.9 . . ?
O1S' C1S' H1SD 108.9 . . ?
C2S C1S' H1SD 108.9 . . ?
H1SC C1S' H1SD 107.7 . . ?
C1S C2S HB 106.3 . . ?
C1S C2S HC 128.2 . . ?
HB C2S HC 109.3 . . ?
C1S C2S HD 92.3 . . ?
HB C2S HD 109.3 . . ?
HC C2S HD 109.4 . . ?
C1S' C2S HE 109.5 . . ?
C1S' C2S HF 109.7 . . ?
HE C2S HF 109.5 . . ?
C1S' C2S HG 109.2 . . ?
HE C2S HG 109.5 . . ?
HF C2S HG 109.5 . . ?
O1 C1 C2 121.4(2) . . ?
O1 C1 C6 120.9(2) . . ?
C2 C1 C6 117.6(2) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 N1 125.1(2) . . ?
C5 C6 C1 120.9(2) . . ?
N1 C6 C1 114.0(2) . . ?
N1 C7 C8 117.6(2) . . ?
N1 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
N2 C8 C9 122.2(2) . . ?
N2 C8 C7 115.7(2) . . ?
C9 C8 C7 122.1(2) . . ?
C10 C9 C8 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 118.5(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 122.3(2) . . ?
N2 C12 C13 115.8(2) . . ?
C11 C12 C13 121.9(2) . . ?
N3 C13 C12 117.7(2) . . ?
N3 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
N3 C14 C15 125.8(2) . . ?
N3 C14 C19 113.3(2) . . ?
C15 C14 C19 120.8(2) . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
O2 C19 C18 121.9(2) . . ?
O2 C19 C14 120.0(2) . . ?
C18 C19 C14 118.1(2) . . ?
H2W1 O2W H2W2 106.2 . . ?
H3W1 O3W H3W2 104.2 . . ?
H3W1 O3W H3W3 97.8 . . ?
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 O1 2.2689(17) . ?
Dy1 O2 2.2869(17) . ?
Dy1 O1W 2.3723(18) . ?
Dy1 O1S' 2.436(12) . ?
Dy1 N2 2.503(2) . ?
Dy1 O11 2.5201(19) . ?
Dy1 N1 2.529(2) . ?
Dy1 N3 2.538(2) . ?
Dy1 O12 2.5691(19) . ?
Dy1 O1S 2.578(11) . ?
N1 C7 1.285(3) . ?
N1 C6 1.408(3) . ?
N3 C13 1.279(3) . ?
N3 C14 1.404(3) . ?
N2 C8 1.344(3) . ?
N2 C12 1.349(3) . ?
O1 C1 1.322(3) . ?
O2 C19 1.325(3) . ?
O11 N10 1.272(3) . ?
O12 N10 1.265(3) . ?
N10 O10 1.226(3) . ?
O1W H1W1 0.80(4) . ?
O1W H1W2 0.91(5) . ?
O1S C1S 1.443(12) . ?
O1S H1S 0.8478 . ?
C1S C2S 1.419(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
O1S' C1S' 1.447(9) . ?
O1S' H1S' 0.7925 . ?
C1S' C2S 1.563(5) . ?
C1S' H1SC 0.9900 . ?
C1S' H1SD 0.9900 . ?
C2S HB 0.9815 . ?
C2S HC 0.9801 . ?
C2S HD 0.9807 . ?
C2S HE 0.9800 . ?
C2S HF 0.9800 . ?
C2S HG 0.9800 . ?
C1 C2 1.408(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.463(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(3) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.464(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(3) . ?
C14 C19 1.412(3) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(3) . ?
C18 H18 0.9500 . ?
O2W H2W1 0.8914 . ?
O2W H2W2 0.8564 . ?
O2W H2W3 0.8734 . ?
O3W H3W1 0.8801 . ?
O3W H3W2 0.9119 . ?
O3W H3W3 0.8199 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1W1 O1 0.80(4) 1.93(5) 2.714(2) 166(4) 2_546 yes
O1W H1W2 O2W 0.91(5) 1.86(5) 2.754(3) 168(4) 2_546 yes
O1S^a H1S^a O2 0.85 2.16 2.692(11) 120.6 . yes
O1S'^b H1S'^b O2W 0.79 2.05 2.785(11) 155.4 2_556 yes
C1S'^b H1SC^b O2 0.99 2.52 3.041(5) 112.8 . yes
C13 H13 O10 0.95 2.55 3.494(3) 171.0 3_666 yes
O2W H2W1^b O2 0.89 1.79 2.670(3) 170.9 . yes
O2W H2W2^b O3W 0.86 1.89 2.738(3) 169.3 2_546 yes
O2W H2W3^a O1S^a 0.87 2.15 2.891(11) 142.7 2_546 yes
O3W H3W1 O11 0.88 2.06 2.883(3) 155.4 . yes
O3W H3W2^a O2W 0.91 1.85 2.738(3) 164.0 2_556 yes
O3W H3W3^b O3W 0.82 1.96 2.704(5) 149.6 3_576 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O12 N10 O10 -175.3(2) . . . . ?
Dy1 O12 N10 O11 3.9(2) . . . . ?
Dy1 O11 N10 O10 175.2(2) . . . . ?
Dy1 O11 N10 O12 -4.0(2) . . . . ?
Dy1 O1S C1S C2S -64.7(7) . . . . ?
Dy1 O1S' C1S' C2S 74.1(8) . . . . ?
Dy1 O1 C1 C2 179.99(18) . . . . ?
Dy1 O1 C1 C6 -0.1(3) . . . . ?
O1 C1 C2 C3 -179.4(2) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 N1 179.9(2) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C7 N1 C6 C5 6.3(4) . . . . ?
Dy1 N1 C6 C5 -179.1(2) . . . . ?
C7 N1 C6 C1 -173.9(2) . . . . ?
Dy1 N1 C6 C1 0.6(3) . . . . ?
O1 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
O1 C1 C6 N1 -0.4(3) . . . . ?
C2 C1 C6 N1 179.5(2) . . . . ?
C6 N1 C7 C8 179.5(2) . . . . ?
Dy1 N1 C7 C8 5.3(3) . . . . ?
C12 N2 C8 C9 -1.7(4) . . . . ?
Dy1 N2 C8 C9 170.80(19) . . . . ?
C12 N2 C8 C7 178.9(2) . . . . ?
Dy1 N2 C8 C7 -8.7(3) . . . . ?
N1 C7 C8 N2 2.1(3) . . . . ?
N1 C7 C8 C9 -177.3(2) . . . . ?
N2 C8 C9 C10 -2.0(4) . . . . ?
C7 C8 C9 C10 177.5(2) . . . . ?
C8 C9 C10 C11 3.6(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C8 N2 C12 C11 3.7(4) . . . . ?
Dy1 N2 C12 C11 -168.8(2) . . . . ?
C8 N2 C12 C13 -173.0(2) . . . . ?
Dy1 N2 C12 C13 14.4(3) . . . . ?
C10 C11 C12 N2 -2.1(4) . . . . ?
C10 C11 C12 C13 174.5(3) . . . . ?
C14 N3 C13 C12 174.4(2) . . . . ?
Dy1 N3 C13 C12 -15.1(3) . . . . ?
N2 C12 C13 N3 0.5(4) . . . . ?
C11 C12 C13 N3 -176.2(3) . . . . ?
C13 N3 C14 C15 0.3(4) . . . . ?
Dy1 N3 C14 C15 -170.6(2) . . . . ?
C13 N3 C14 C19 -177.4(3) . . . . ?
Dy1 N3 C14 C19 11.6(3) . . . . ?
N3 C14 C15 C16 -178.6(3) . . . . ?
C19 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
Dy1 O2 C19 C18 166.51(18) . . . . ?
Dy1 O2 C19 C14 -13.8(3) . . . . ?
C17 C18 C19 O2 178.8(2) . . . . ?
C17 C18 C19 C14 -1.0(4) . . . . ?
N3 C14 C19 O2 -0.2(3) . . . . ?
C15 C14 C19 O2 -178.0(2) . . . . ?
N3 C14 C19 C18 179.6(2) . . . . ?
C15 C14 C19 C18 1.7(4) . . . . ?
