#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:10:01 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705477.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_7705477
loop_
_publ_author_name
'Arauzo, A.'
'Gasque, L.'
'Fuertes, S.'
'Tenorio, C.'
'Bernès, S'
'Bartolomé, E'
_publ_section_title
;
 Coumarin-lanthanide based compounds with SMM behavior and high quantum
 yield luminescence.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13671
_journal_page_last               13684
_journal_paper_doi               10.1039/d0dt02614j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C45 H29 Dy N2 O12, 0.50(H2 O)'
_chemical_formula_sum            'C45 H30 Dy N2 O12.5'
_chemical_formula_weight         961.21
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-04-27
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-30 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.471(4)
_cell_angle_beta                 92.631(5)
_cell_angle_gamma                98.450(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0739(7)
_cell_length_b                   13.0473(8)
_cell_length_c                   14.2413(8)
_cell_measurement_reflns_used    22980
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.18
_cell_volume                     1963.4(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics
'XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'PublCif (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(1)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100K R'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1378 frames, 45 s/frame, 1 deg./frame, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  -90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            67227
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.039
_diffrn_source_type              'Axo Astix-f Microfocus source'
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-AREA (Stoe & Cie, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10444
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7315
_reflns_number_total             10444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02614j2.cif
_cod_data_source_block           Dy-phen
_cod_depositor_comments
'Adding full bibliography for 7705471--7705478.cif.'
_cod_original_formula_sum        'C45 H30 Dy N2 O12.50'
_cod_database_code               7705477
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.892
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 0.28845(2) 0.25263(2) 0.78553(2) 0.04710(6) Uani 1 1 d . . . . .
O1 O 0.0968(4) 0.6532(3) 0.7890(3) 0.1032(11) Uani 1 1 d . . . . .
O2 O -0.0164(5) 0.5869(4) 0.8891(3) 0.1468(19) Uani 1 1 d . . . . .
O3 O 0.2493(2) 0.38012(19) 0.70534(15) 0.0542(6) Uani 1 1 d . . . . .
O4 O 0.0907(2) 0.2904(2) 0.80739(18) 0.0646(6) Uani 1 1 d . . . . .
C2 C 0.0547(5) 0.5687(5) 0.8281(3) 0.0964(17) Uani 1 1 d . . . . .
C3 C 0.0983(4) 0.4669(3) 0.7925(3) 0.0668(11) Uani 1 1 d . . . . .
C4 C 0.1961(3) 0.4615(3) 0.7324(2) 0.0565(9) Uani 1 1 d . . . . .
C5 C 0.2381(4) 0.5556(3) 0.6964(3) 0.0643(10) Uani 1 1 d . . . . .
C6 C 0.3308(4) 0.5577(4) 0.6358(3) 0.0823(12) Uani 1 1 d . . . . .
H6A H 0.368462 0.497586 0.616051 0.099 Uiso 1 1 calc R U . . .
C7 C 0.3690(6) 0.6477(5) 0.6037(4) 0.1081(18) Uani 1 1 d . . . . .
H7A H 0.432488 0.648479 0.563191 0.130 Uiso 1 1 calc R U . . .
C8 C 0.3124(7) 0.7361(5) 0.6320(5) 0.121(2) Uani 1 1 d . . . . .
H8A H 0.337013 0.795978 0.609064 0.145 Uiso 1 1 calc R U . . .
C9 C 0.2213(6) 0.7379(4) 0.6927(4) 0.1085(19) Uani 1 1 d . . . . .
H9A H 0.184307 0.798456 0.712022 0.130 Uiso 1 1 calc R U . . .
C10 C 0.1844(5) 0.6469(4) 0.7253(3) 0.0818(13) Uani 1 1 d . . . . .
C11 C 0.0426(4) 0.3727(4) 0.8202(3) 0.0727(12) Uani 1 1 d . . . . .
C12 C -0.0780(5) 0.3662(6) 0.8626(4) 0.138(3) Uani 1 1 d . . . . .
H12A H -0.116150 0.292484 0.849149 0.207 Uiso 1 1 calc DR U . . .
H12B H -0.129824 0.405374 0.834164 0.207 Uiso 1 1 calc R U . . .
H12C H -0.065798 0.396615 0.931692 0.207 Uiso 1 1 calc R U . . .
O21 O 0.1309(3) -0.1406(2) 0.44347(18) 0.0724(7) Uani 1 1 d . . . . .
O22 O 0.2971(3) -0.0712(3) 0.3924(2) 0.1032(11) Uani 1 1 d . . . . .
O23 O 0.1668(2) 0.09461(18) 0.69883(16) 0.0582(6) Uani 1 1 d . . . . .
O24 O 0.3575(2) 0.19206(19) 0.63313(16) 0.0602(6) Uani 1 1 d . . . . .
C22 C 0.2316(4) -0.0597(3) 0.4579(3) 0.0681(10) Uani 1 1 d . . . . .
C23 C 0.2455(3) 0.0255(3) 0.5462(2) 0.0523(8) Uani 1 1 d . . . . .
C24 C 0.1612(3) 0.0246(2) 0.6185(2) 0.0483(7) Uani 1 1 d . . . . .
C25 C 0.0574(3) -0.0644(3) 0.5974(2) 0.0516(8) Uani 1 1 d . . . . .
C26 C -0.0311(4) -0.0718(3) 0.6624(3) 0.0628(9) Uani 1 1 d . . . . .
H26A H -0.024999 -0.020159 0.721484 0.075 Uiso 1 1 calc DR U . . .
C27 C -0.1281(4) -0.1557(3) 0.6393(3) 0.0804(12) Uani 1 1 d . . . . .
H27A H -0.187488 -0.160711 0.682718 0.097 Uiso 1 1 calc R U . . .
C28 C -0.1368(4) -0.2329(3) 0.5508(3) 0.0827(13) Uani 1 1 d . . . . .
H28A H -0.202502 -0.289236 0.535440 0.099 Uiso 1 1 calc R U . . .
C29 C -0.0500(4) -0.2271(3) 0.4860(3) 0.0737(11) Uani 1 1 d . . . . .
H29A H -0.056011 -0.278832 0.426998 0.088 Uiso 1 1 calc R U . . .
C30 C 0.0469(3) -0.1424(3) 0.5104(3) 0.0572(9) Uani 1 1 d . . . . .
C31 C 0.3422(3) 0.1159(3) 0.5595(2) 0.0565(8) Uani 1 1 d . . . . .
C32 C 0.4298(4) 0.1276(4) 0.4827(3) 0.0838(13) Uani 1 1 d . . . . .
H32A H 0.492831 0.188466 0.508777 0.126 Uiso 1 1 calc R U . . .
H32B H 0.385817 0.137709 0.426956 0.126 Uiso 1 1 calc R U . . .
H32C H 0.466312 0.063964 0.463824 0.126 Uiso 1 1 calc R U . . .
O41 O 0.6436(3) 0.6439(2) 0.8149(2) 0.0767(8) Uani 1 1 d . . . . .
O42 O 0.5181(3) 0.7119(2) 0.9171(2) 0.0880(9) Uani 1 1 d . . . . .
O43 O 0.4859(2) 0.33539(17) 0.79202(17) 0.0550(6) Uani 1 1 d . . . . .
O44 O 0.3252(2) 0.41070(18) 0.91153(15) 0.0523(5) Uani 1 1 d . . . . .
C42 C 0.5438(4) 0.6295(3) 0.8685(3) 0.0649(10) Uani 1 1 d . . . . .
C43 C 0.4850(3) 0.5207(3) 0.8624(2) 0.0505(8) Uani 1 1 d . . . . .
C44 C 0.5296(3) 0.4325(3) 0.8014(2) 0.0492(7) Uani 1 1 d . . . . .
C45 C 0.6335(3) 0.4547(3) 0.7458(3) 0.0566(8) Uani 1 1 d . . . . .
C46 C 0.6813(4) 0.3733(3) 0.6822(3) 0.0705(10) Uani 1 1 d . . . . .
H46A H 0.646648 0.302037 0.674828 0.085 Uiso 1 1 calc R U . . .
C47 C 0.7783(4) 0.3968(4) 0.6306(3) 0.0868(13) Uani 1 1 d . . . . .
H47A H 0.808990 0.342104 0.588169 0.104 Uiso 1 1 calc R U . . .
C48 C 0.8304(5) 0.5033(5) 0.6423(4) 0.0950(15) Uani 1 1 d . . . . .
H48A H 0.896931 0.519583 0.608064 0.114 Uiso 1 1 calc R U . . .
C49 C 0.7850(4) 0.5848(4) 0.7037(4) 0.0861(13) Uani 1 1 d . . . . .
H49A H 0.819944 0.655902 0.710814 0.103 Uiso 1 1 calc R U . . .
C50 C 0.6867(4) 0.5598(3) 0.7550(3) 0.0662(10) Uani 1 1 d . . . . .
C51 C 0.3837(3) 0.5028(3) 0.9192(2) 0.0507(8) Uani 1 1 d . . . . .
C52 C 0.3400(4) 0.5929(3) 0.9908(3) 0.0645(10) Uani 1 1 d . . . . .
H52A H 0.279952 0.563610 1.027705 0.097 Uiso 1 1 calc R U . . .
H52B H 0.304054 0.636905 0.956249 0.097 Uiso 1 1 calc R U . . .
H52C H 0.408160 0.635482 1.034091 0.097 Uiso 1 1 calc R U . . .
N61 N 0.4082(3) 0.1134(2) 0.82048(19) 0.0539(7) Uani 1 1 d . . . . .
C62 C 0.5030(4) 0.0842(3) 0.7736(3) 0.0629(9) Uani 1 1 d . . . . .
H62A H 0.538339 0.126364 0.735056 0.076 Uiso 1 1 calc R U . . .
C63 C 0.5530(4) -0.0069(3) 0.7790(3) 0.0705(11) Uani 1 1 d . . . . .
H63A H 0.621077 -0.023297 0.746001 0.085 Uiso 1 1 calc R U . . .
C64 C 0.5010(4) -0.0708(3) 0.8328(3) 0.0711(11) Uani 1 1 d . . . . .
H64A H 0.531648 -0.132806 0.835208 0.085 Uiso 1 1 calc R U . . .
C65 C 0.4007(4) -0.0433(3) 0.8850(3) 0.0606(9) Uani 1 1 d . . . . .
C66 C 0.3435(4) -0.1040(3) 0.9459(3) 0.0741(11) Uani 1 1 d . . . . .
H66A H 0.367949 -0.168626 0.947943 0.089 Uiso 1 1 calc R U . . .
C67 C 0.2548(4) -0.0691(3) 1.0003(3) 0.0740(11) Uani 1 1 d . . . . .
H67A H 0.218912 -0.110390 1.039377 0.089 Uiso 1 1 calc R U . . .
C68 C 0.2137(4) 0.0301(3) 1.0000(2) 0.0591(9) Uani 1 1 d . . . . .
C69 C 0.1294(4) 0.0743(3) 1.0616(3) 0.0685(11) Uani 1 1 d . . . . .
H69A H 0.094347 0.037766 1.104582 0.082 Uiso 1 1 calc R U . . .
C70 C 0.0988(4) 0.1707(3) 1.0588(3) 0.0691(11) Uani 1 1 d . . . . .
H70A H 0.044921 0.201877 1.100897 0.083 Uiso 1 1 calc R U . . .
C71 C 0.1500(3) 0.2220(3) 0.9912(2) 0.0600(9) Uani 1 1 d . . . . .
H71A H 0.127845 0.287425 0.989049 0.072 Uiso 1 1 calc R U . . .
N72 N 0.2283(3) 0.1824(2) 0.93006(19) 0.0526(7) Uani 1 1 d . . . . .
C73 C 0.2636(3) 0.0894(3) 0.9364(2) 0.0518(8) Uani 1 1 d . . . . .
C74 C 0.3597(3) 0.0518(3) 0.8782(2) 0.0519(8) Uani 1 1 d . . . . .
O81 O -0.1301(10) 0.1300(8) 0.8014(6) 0.149(3) Uani 0.5 1 d D . P . .
H81A H -0.064(7) 0.1483(19) 0.773(8) 0.179 Uiso 0.5 1 d D U P . .
H81B H -0.164(3) 0.072(4) 0.758(6) 0.179 Uiso 0.5 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.3302 2.9404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 3 -2 0.0480
3 1 1 0.0600
-1 -2 7 0.0850
-2 -1 2 0.0730
-7 -3 -1 0.0680
-1 1 -6 0.0600
-3 5 -2 0.0480
3 -5 2 0.0420
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
O43 Dy1 O23 137.73(8) . . ?
O43 Dy1 O3 82.79(8) . . ?
O23 Dy1 O3 105.22(8) . . ?
O43 Dy1 O24 72.76(8) . . ?
O23 Dy1 O24 69.27(8) . . ?
O3 Dy1 O24 76.36(8) . . ?
O43 Dy1 O4 141.43(9) . . ?
O23 Dy1 O4 77.24(9) . . ?
O3 Dy1 O4 69.61(9) . . ?
O24 Dy1 O4 122.99(9) . . ?
O43 Dy1 O44 69.80(8) . . ?
O23 Dy1 O44 152.24(8) . . ?
O3 Dy1 O44 77.90(8) . . ?
O24 Dy1 O44 136.59(8) . . ?
O4 Dy1 O44 78.24(9) . . ?
O43 Dy1 N61 77.90(9) . . ?
O23 Dy1 N61 78.29(9) . . ?
O3 Dy1 N61 153.49(8) . . ?
O24 Dy1 N61 80.65(9) . . ?
O4 Dy1 N61 135.56(9) . . ?
O44 Dy1 N61 111.48(8) . . ?
O43 Dy1 N72 116.71(9) . . ?
O23 Dy1 N72 82.84(8) . . ?
O3 Dy1 N72 141.50(8) . . ?
O24 Dy1 N72 139.28(9) . . ?
O4 Dy1 N72 75.94(9) . . ?
O44 Dy1 N72 78.75(8) . . ?
N61 Dy1 N72 64.63(9) . . ?
C10 O1 C2 122.1(4) . . ?
C4 O3 Dy1 130.4(2) . . ?
C11 O4 Dy1 135.1(3) . . ?
O2 C2 O1 115.7(5) . . ?
O2 C2 C3 125.8(5) . . ?
O1 C2 C3 118.5(4) . . ?
C4 C3 C11 120.3(4) . . ?
C4 C3 C2 119.7(4) . . ?
C11 C3 C2 120.0(4) . . ?
O3 C4 C3 124.8(3) . . ?
O3 C4 C5 117.4(3) . . ?
C3 C4 C5 117.7(4) . . ?
C6 C5 C10 118.2(4) . . ?
C6 C5 C4 122.3(4) . . ?
C10 C5 C4 119.5(4) . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C9 C8 C7 121.5(5) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 118.5(5) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
O1 C10 C5 121.7(4) . . ?
O1 C10 C9 116.9(5) . . ?
C5 C10 C9 121.3(5) . . ?
O4 C11 C3 122.0(3) . . ?
O4 C11 C12 115.6(5) . . ?
C3 C11 C12 122.3(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 O21 C22 122.2(3) . . ?
C24 O23 Dy1 139.7(2) . . ?
C31 O24 Dy1 143.2(2) . . ?
O22 C22 O21 113.6(3) . . ?
O22 C22 C23 128.2(4) . . ?
O21 C22 C23 118.2(3) . . ?
C24 C23 C31 119.3(3) . . ?
C24 C23 C22 120.9(3) . . ?
C31 C23 C22 119.7(3) . . ?
O23 C24 C23 125.7(3) . . ?
O23 C24 C25 117.1(3) . . ?
C23 C24 C25 117.2(3) . . ?
C30 C25 C26 119.0(3) . . ?
C30 C25 C24 119.3(3) . . ?
C26 C25 C24 121.8(3) . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 118.5(4) . . ?
C28 C29 H29A 120.7 . . ?
C30 C29 H29A 120.7 . . ?
O21 C30 C25 122.1(3) . . ?
O21 C30 C29 116.1(3) . . ?
C25 C30 C29 121.8(4) . . ?
O24 C31 C23 122.5(3) . . ?
O24 C31 C32 114.7(3) . . ?
C23 C31 C32 122.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C50 O41 C42 122.7(3) . . ?
C44 O43 Dy1 130.8(2) . . ?
C51 O44 Dy1 133.5(2) . . ?
O42 C42 O41 114.0(3) . . ?
O42 C42 C43 127.7(4) . . ?
O41 C42 C43 118.3(3) . . ?
C44 C43 C51 120.6(3) . . ?
C44 C43 C42 119.6(3) . . ?
C51 C43 C42 119.8(3) . . ?
O43 C44 C43 124.4(3) . . ?
O43 C44 C45 117.0(3) . . ?
C43 C44 C45 118.6(3) . . ?
C50 C45 C46 118.1(3) . . ?
C50 C45 C44 119.4(3) . . ?
C46 C45 C44 122.5(3) . . ?
C47 C46 C45 121.1(4) . . ?
C47 C46 H46A 119.5 . . ?
C45 C46 H46A 119.5 . . ?
C46 C47 C48 119.3(4) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
C49 C48 C47 120.9(4) . . ?
C49 C48 H48A 119.5 . . ?
C47 C48 H48A 119.5 . . ?
C48 C49 C50 119.1(4) . . ?
C48 C49 H49A 120.4 . . ?
C50 C49 H49A 120.4 . . ?
O41 C50 C49 117.2(4) . . ?
O41 C50 C45 121.3(3) . . ?
C49 C50 C45 121.5(4) . . ?
O44 C51 C43 121.9(3) . . ?
O44 C51 C52 115.7(3) . . ?
C43 C51 C52 122.4(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 N61 C74 117.3(3) . . ?
C62 N61 Dy1 123.9(2) . . ?
C74 N61 Dy1 117.8(2) . . ?
N61 C62 C63 123.4(3) . . ?
N61 C62 H62A 118.3 . . ?
C63 C62 H62A 118.3 . . ?
C64 C63 C62 119.2(4) . . ?
C64 C63 H63A 120.4 . . ?
C62 C63 H63A 120.4 . . ?
C63 C64 C65 120.0(4) . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C64 C65 C74 116.8(3) . . ?
C64 C65 C66 123.5(4) . . ?
C74 C65 C66 119.6(3) . . ?
C67 C66 C65 120.9(4) . . ?
C67 C66 H66A 119.6 . . ?
C65 C66 H66A 119.6 . . ?
C66 C67 C68 121.9(3) . . ?
C66 C67 H67A 119.1 . . ?
C68 C67 H67A 119.1 . . ?
C69 C68 C73 117.3(3) . . ?
C69 C68 C67 123.9(3) . . ?
C73 C68 C67 118.8(3) . . ?
C70 C69 C68 119.9(3) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C71 118.7(3) . . ?
C69 C70 H70A 120.6 . . ?
C71 C70 H70A 120.6 . . ?
N72 C71 C70 123.6(3) . . ?
N72 C71 H71A 118.2 . . ?
C70 C71 H71A 118.2 . . ?
C71 N72 C73 117.7(3) . . ?
C71 N72 Dy1 124.0(2) . . ?
C73 N72 Dy1 117.5(2) . . ?
N72 C73 C68 122.6(3) . . ?
N72 C73 C74 118.2(3) . . ?
C68 C73 C74 119.1(3) . . ?
N61 C74 C65 123.2(3) . . ?
N61 C74 C73 117.2(3) . . ?
C65 C74 C73 119.6(3) . . ?
H81A O81 H81B 100(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 O43 2.279(2) . ?
Dy1 O23 2.313(2) . ?
Dy1 O3 2.318(2) . ?
Dy1 O24 2.322(2) . ?
Dy1 O4 2.333(3) . ?
Dy1 O44 2.340(2) . ?
Dy1 N61 2.531(3) . ?
Dy1 N72 2.532(3) . ?
O1 C10 1.356(6) . ?
O1 C2 1.385(6) . ?
O2 C2 1.202(5) . ?
O3 C4 1.274(4) . ?
O4 C11 1.244(5) . ?
C2 C3 1.459(6) . ?
C3 C4 1.410(5) . ?
C3 C11 1.445(6) . ?
C4 C5 1.468(5) . ?
C5 C6 1.373(6) . ?
C5 C10 1.389(6) . ?
C6 C7 1.381(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.374(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.357(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.394(7) . ?
C9 H9A 0.9300 . ?
C11 C12 1.491(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O21 C30 1.364(4) . ?
O21 C22 1.386(5) . ?
O22 C22 1.202(4) . ?
O23 C24 1.266(4) . ?
O24 C31 1.237(4) . ?
C22 C23 1.440(5) . ?
C23 C24 1.423(4) . ?
C23 C31 1.439(5) . ?
C24 C25 1.470(5) . ?
C25 C30 1.381(5) . ?
C25 C26 1.388(5) . ?
C26 C27 1.379(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.392(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.369(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(5) . ?
C29 H29A 0.9300 . ?
C31 C32 1.515(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O41 C50 1.372(5) . ?
O41 C42 1.389(5) . ?
O42 C42 1.204(4) . ?
O43 C44 1.259(4) . ?
O44 C51 1.254(4) . ?
C42 C43 1.452(5) . ?
C43 C44 1.425(5) . ?
C43 C51 1.439(5) . ?
C44 C45 1.461(5) . ?
C45 C50 1.383(5) . ?
C45 C46 1.399(5) . ?
C46 C47 1.370(5) . ?
C46 H46A 0.9300 . ?
C47 C48 1.390(7) . ?
C47 H47A 0.9300 . ?
C48 C49 1.371(7) . ?
C48 H48A 0.9300 . ?
C49 C50 1.382(6) . ?
C49 H49A 0.9300 . ?
C51 C52 1.506(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
N61 C62 1.322(4) . ?
N61 C74 1.361(4) . ?
C62 C63 1.400(5) . ?
C62 H62A 0.9300 . ?
C63 C64 1.354(5) . ?
C63 H63A 0.9300 . ?
C64 C65 1.405(5) . ?
C64 H64A 0.9300 . ?
C65 C74 1.407(5) . ?
C65 C66 1.423(5) . ?
C66 C67 1.341(6) . ?
C66 H66A 0.9300 . ?
C67 C68 1.434(5) . ?
C67 H67A 0.9300 . ?
C68 C69 1.398(5) . ?
C68 C73 1.413(4) . ?
C69 C70 1.359(5) . ?
C69 H69A 0.9300 . ?
C70 C71 1.399(5) . ?
C70 H70A 0.9300 . ?
C71 N72 1.324(4) . ?
C71 H71A 0.9300 . ?
N72 C73 1.351(4) . ?
C73 C74 1.446(5) . ?
O81 H81A 0.88(2) . ?
O81 H81B 0.87(2) . ?
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
C12 H12A O81 0.96 2.04 2.946(12) 157.1 . no
C12 H12C O2 0.96 2.62 3.517(7) 156.4 2_567 no
C52 H52C O43 0.96 2.60 3.411(5) 141.7 2_667 no
C71 H71A O2 0.93 2.57 3.241(5) 129.7 2_567 no
O81 H81A O4 0.88(2) 2.27(5) 2.959(10) 135(6) . no
O81 H81B O22 0.87(2) 2.53(7) 3.111(11) 125(7) 2_556 no
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
C10 O1 C2 O2 174.7(5) . . . . ?
C10 O1 C2 C3 -5.7(7) . . . . ?
O2 C2 C3 C4 -170.0(5) . . . . ?
O1 C2 C3 C4 10.5(6) . . . . ?
O2 C2 C3 C11 9.1(8) . . . . ?
O1 C2 C3 C11 -170.4(4) . . . . ?
Dy1 O3 C4 C3 -33.3(5) . . . . ?
Dy1 O3 C4 C5 148.0(2) . . . . ?
C11 C3 C4 O3 -6.5(6) . . . . ?
C2 C3 C4 O3 172.6(4) . . . . ?
C11 C3 C4 C5 172.1(3) . . . . ?
C2 C3 C4 C5 -8.8(5) . . . . ?
O3 C4 C5 C6 0.1(5) . . . . ?
C3 C4 C5 C6 -178.6(4) . . . . ?
O3 C4 C5 C10 -178.8(3) . . . . ?
C3 C4 C5 C10 2.5(5) . . . . ?
C10 C5 C6 C7 -0.6(7) . . . . ?
C4 C5 C6 C7 -179.5(4) . . . . ?
C5 C6 C7 C8 -0.7(8) . . . . ?
C6 C7 C8 C9 1.4(10) . . . . ?
C7 C8 C9 C10 -0.8(9) . . . . ?
C2 O1 C10 C5 -0.7(7) . . . . ?
C2 O1 C10 C9 -178.6(4) . . . . ?
C6 C5 C10 O1 -176.5(4) . . . . ?
C4 C5 C10 O1 2.4(6) . . . . ?
C6 C5 C10 C9 1.2(6) . . . . ?
C4 C5 C10 C9 -179.8(4) . . . . ?
C8 C9 C10 O1 177.3(5) . . . . ?
C8 C9 C10 C5 -0.5(8) . . . . ?
Dy1 O4 C11 C3 21.3(6) . . . . ?
Dy1 O4 C11 C12 -160.7(3) . . . . ?
C4 C3 C11 O4 12.9(6) . . . . ?
C2 C3 C11 O4 -166.1(4) . . . . ?
C4 C3 C11 C12 -164.9(4) . . . . ?
C2 C3 C11 C12 16.1(6) . . . . ?
C30 O21 C22 O22 179.1(4) . . . . ?
C30 O21 C22 C23 -1.1(6) . . . . ?
O22 C22 C23 C24 -177.6(4) . . . . ?
O21 C22 C23 C24 2.6(6) . . . . ?
O22 C22 C23 C31 5.6(7) . . . . ?
O21 C22 C23 C31 -174.1(3) . . . . ?
Dy1 O23 C24 C23 -0.1(6) . . . . ?
Dy1 O23 C24 C25 -179.0(2) . . . . ?
C31 C23 C24 O23 -4.5(5) . . . . ?
C22 C23 C24 O23 178.7(4) . . . . ?
C31 C23 C24 C25 174.4(3) . . . . ?
C22 C23 C24 C25 -2.4(5) . . . . ?
O23 C24 C25 C30 179.6(3) . . . . ?
C23 C24 C25 C30 0.6(5) . . . . ?
O23 C24 C25 C26 0.1(5) . . . . ?
C23 C24 C25 C26 -178.9(3) . . . . ?
C30 C25 C26 C27 -0.4(6) . . . . ?
C24 C25 C26 C27 179.1(4) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C27 C28 C29 C30 -0.1(7) . . . . ?
C22 O21 C30 C25 -0.7(5) . . . . ?
C22 O21 C30 C29 179.2(4) . . . . ?
C26 C25 C30 O21 -179.5(3) . . . . ?
C24 C25 C30 O21 1.0(5) . . . . ?
C26 C25 C30 C29 0.5(5) . . . . ?
C24 C25 C30 C29 -179.0(3) . . . . ?
C28 C29 C30 O21 179.8(4) . . . . ?
C28 C29 C30 C25 -0.3(6) . . . . ?
Dy1 O24 C31 C23 5.6(7) . . . . ?
Dy1 O24 C31 C32 -176.9(3) . . . . ?
C24 C23 C31 O24 2.2(6) . . . . ?
C22 C23 C31 O24 179.0(4) . . . . ?
C24 C23 C31 C32 -175.1(4) . . . . ?
C22 C23 C31 C32 1.7(6) . . . . ?
C50 O41 C42 O42 -179.8(4) . . . . ?
C50 O41 C42 C43 1.6(5) . . . . ?
O42 C42 C43 C44 -179.2(4) . . . . ?
O41 C42 C43 C44 -0.7(5) . . . . ?
O42 C42 C43 C51 -0.3(6) . . . . ?
O41 C42 C43 C51 178.1(3) . . . . ?
Dy1 O43 C44 C43 38.2(5) . . . . ?
Dy1 O43 C44 C45 -142.2(2) . . . . ?
C51 C43 C44 O43 0.2(5) . . . . ?
C42 C43 C44 O43 179.1(3) . . . . ?
C51 C43 C44 C45 -179.4(3) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
O43 C44 C45 C50 -178.6(3) . . . . ?
C43 C44 C45 C50 1.0(5) . . . . ?
O43 C44 C45 C46 2.1(5) . . . . ?
C43 C44 C45 C46 -178.3(3) . . . . ?
C50 C45 C46 C47 0.2(6) . . . . ?
C44 C45 C46 C47 179.5(4) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
C46 C47 C48 C49 -0.8(8) . . . . ?
C47 C48 C49 C50 0.5(8) . . . . ?
C42 O41 C50 C49 178.6(4) . . . . ?
C42 O41 C50 C45 -1.1(6) . . . . ?
C48 C49 C50 O41 -179.5(4) . . . . ?
C48 C49 C50 C45 0.2(7) . . . . ?
C46 C45 C50 O41 179.1(4) . . . . ?
C44 C45 C50 O41 -0.2(5) . . . . ?
C46 C45 C50 C49 -0.6(6) . . . . ?
C44 C45 C50 C49 -179.9(4) . . . . ?
Dy1 O44 C51 C43 -26.5(5) . . . . ?
Dy1 O44 C51 C52 152.9(2) . . . . ?
C44 C43 C51 O44 -5.8(5) . . . . ?
C42 C43 C51 O44 175.3(3) . . . . ?
C44 C43 C51 C52 174.9(3) . . . . ?
C42 C43 C51 C52 -4.0(5) . . . . ?
C74 N61 C62 C63 1.4(6) . . . . ?
Dy1 N61 C62 C63 -166.6(3) . . . . ?
N61 C62 C63 C64 1.6(6) . . . . ?
C62 C63 C64 C65 -2.2(6) . . . . ?
C63 C64 C65 C74 -0.2(6) . . . . ?
C63 C64 C65 C66 -177.8(4) . . . . ?
C64 C65 C66 C67 174.4(4) . . . . ?
C74 C65 C66 C67 -3.1(6) . . . . ?
C65 C66 C67 C68 -0.1(7) . . . . ?
C66 C67 C68 C69 -174.2(4) . . . . ?
C66 C67 C68 C73 3.6(6) . . . . ?
C73 C68 C69 C70 -0.1(6) . . . . ?
C67 C68 C69 C70 177.7(4) . . . . ?
C68 C69 C70 C71 2.1(6) . . . . ?
C69 C70 C71 N72 -0.8(6) . . . . ?
C70 C71 N72 C73 -2.6(6) . . . . ?
C70 C71 N72 Dy1 167.0(3) . . . . ?
C71 N72 C73 C68 4.7(5) . . . . ?
Dy1 N72 C73 C68 -165.5(3) . . . . ?
C71 N72 C73 C74 -172.8(3) . . . . ?
Dy1 N72 C73 C74 17.0(4) . . . . ?
C69 C68 C73 N72 -3.4(5) . . . . ?
C67 C68 C73 N72 178.6(3) . . . . ?
C69 C68 C73 C74 174.1(3) . . . . ?
C67 C68 C73 C74 -3.8(5) . . . . ?
C62 N61 C74 C65 -4.0(5) . . . . ?
Dy1 N61 C74 C65 164.8(3) . . . . ?
C62 N61 C74 C73 174.4(3) . . . . ?
Dy1 N61 C74 C73 -16.9(4) . . . . ?
C64 C65 C74 N61 3.4(5) . . . . ?
C66 C65 C74 N61 -178.9(4) . . . . ?
C64 C65 C74 C73 -174.9(3) . . . . ?
C66 C65 C74 C73 2.8(5) . . . . ?
N72 C73 C74 N61 -0.1(5) . . . . ?
C68 C73 C74 N61 -177.7(3) . . . . ?
N72 C73 C74 C65 178.3(3) . . . . ?
C68 C73 C74 C65 0.7(5) . . . . ?
