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#$Date: 2025-07-06 17:43:50 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/44/1574466.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_1574466
loop_
_publ_author_name
'Ma, Xiu-Fang'
'Hou, Xin-Lan'
'Qin, Ye-Hui'
'Teng, Qian'
'Bao, Song-Song'
'Tian, Yu-Xi'
'Zheng, Li-Min'
_publ_section_title
;
 A thermally and photoresponsive luminescent single-molecule magnet based
 on dysprosium--anthracene: effect of temperature on anthracene
 photocycloaddition
;
_journal_issue                   23
_journal_name_full               'Chemical Science'
_journal_page_first              10340
_journal_page_last               10348
_journal_paper_doi               10.1039/D5SC01302J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C50 H52 Dy N5 O11 P2 Se2'
_chemical_formula_weight         1281.32
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-16 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.469(3)
_cell_angle_beta                 92.518(4)
_cell_angle_gamma                112.134(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7055(12)
_cell_length_b                   11.1138(13)
_cell_length_c                   25.416(3)
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      3.201
_cell_volume                     2536.1(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17852
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.979
_exptl_absorpt_coefficient_mu    3.036
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0582
_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)+(0.0304P)²+47.7693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8936
_reflns_number_total             9371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01302j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1574464--1574468.cif.'
_cod_database_code               1574466
_shelx_shelxl_version_number     2018/3
_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.
;
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 0.39653(4) 0.29855(3) 0.75054(2) 0.01419(11) Uani 1 1 d . . . . .
Se1 Se 0.01021(10) -0.11721(8) 0.84112(3) 0.0237(2) Uani 1 1 d . . . . .
Se2 Se 0.01092(10) -0.13660(8) 0.66263(4) 0.0274(2) Uani 1 1 d . . . . .
P2 P 0.5328(2) 0.3483(2) 0.61412(8) 0.0194(4) Uani 1 1 d . . . . .
P1 P 0.4770(2) 0.3590(2) 0.89346(9) 0.0201(4) Uani 1 1 d . . . . .
O9 O 0.6626(6) 0.4542(5) 0.7577(2) 0.0191(12) Uani 1 1 d . . . . .
O10 O 0.5024(6) 0.5463(5) 0.7456(2) 0.0195(12) Uani 1 1 d . . . . .
O1 O 0.4475(7) 0.3781(6) 0.8374(2) 0.0229(12) Uani 1 1 d . . . . .
O6 O 0.7028(7) 0.4400(6) 0.6112(2) 0.0264(13) Uani 1 1 d . . . . .
O4 O 0.4871(7) 0.3549(6) 0.6680(2) 0.0252(13) Uani 1 1 d . . . . .
O8 O 0.2010(7) 0.3569(6) 0.7358(3) 0.0277(14) Uani 1 1 d . . . . .
O7 O 0.5343(7) 0.1803(6) 0.7663(3) 0.0298(15) Uani 1 1 d . . . . .
O2 O 0.3669(7) 0.3816(5) 0.9317(2) 0.0253(13) Uani 1 1 d . . . . .
O3 O 0.6342(7) 0.4571(6) 0.9155(3) 0.0313(15) Uani 1 1 d . . . . .
N5 N 0.6356(7) 0.5567(6) 0.7502(3) 0.0182(14) Uani 1 1 d . . . . .
O11 O 0.7412(7) 0.6637(5) 0.7474(3) 0.0341(17) Uani 1 1 d . . . . .
O5 O 0.4432(7) 0.3942(6) 0.5710(2) 0.0249(13) Uani 1 1 d . . . . .
N3 N 0.0370(9) 0.6357(7) 0.7597(3) 0.0282(17) Uani 1 1 d . . . . .
H3 H 0.001248 0.696548 0.764956 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5052(10) 0.1855(8) 0.5932(3) 0.0216(17) Uani 1 1 d . . . . .
H20A H 0.535094 0.142390 0.623002 0.026 Uiso 1 1 calc R U . . .
H20B H 0.397472 0.137331 0.585046 0.026 Uiso 1 1 calc R U . . .
C40 C 0.1584(10) 0.0151(8) 0.6796(3) 0.0234(18) Uani 1 1 d . . . . .
C3 C 0.5037(9) 0.1700(7) 1.0052(3) 0.0213(17) Uani 1 1 d . . . . .
C34 C 0.7337(10) 0.1712(7) 0.5539(3) 0.0221(17) Uani 1 1 d . . . . .
C41 C 0.5837(11) 0.0905(8) 0.7592(3) 0.0226(18) Uani 1 1 d . . . . .
N4 N 0.6919(15) -0.1022(11) 0.7479(4) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.726447 -0.164766 0.745882 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5894(9) 0.1739(7) 0.5455(3) 0.0190(16) Uani 1 1 d . . . . .
N1 N 0.2158(9) 0.1310(7) 0.8024(3) 0.0331(18) Uani 1 1 d . . . . .
C46 C 0.1503(9) 0.4444(8) 0.7438(4) 0.0207(17) Uani 1 1 d . . . . .
C39 C 0.1367(9) 0.0345(8) 0.8176(3) 0.0206(17) Uani 1 1 d . . . . .
C15 C 0.7015(9) 0.1815(8) 0.9462(3) 0.0197(16) Uani 1 1 d . . . . .
C42 C 0.4835(12) -0.0426(9) 0.7543(4) 0.033(2) Uani 1 1 d . . . . .
H42 H 0.378771 -0.066076 0.754703 0.039 Uiso 1 1 calc R U . . .
N2 N 0.2513(9) 0.1129(7) 0.6907(3) 0.0268(16) Uani 1 1 d . . . . .
C4 C 0.3594(10) 0.1722(8) 1.0164(4) 0.0245(18) Uani 1 1 d . . . . .
H4A H 0.297853 0.184104 0.988450 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5575(9) 0.1832(7) 0.9537(3) 0.0199(16) Uani 1 1 d . . . . .
C22 C 0.5249(10) 0.1658(7) 0.4949(3) 0.0191(16) Uani 1 1 d . . . . .
C33 C 0.8056(10) 0.1783(8) 0.6042(4) 0.0254(18) Uani 1 1 d . . . . .
H33 H 0.757759 0.190420 0.634496 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4631(9) 0.1966(7) 0.9077(3) 0.0195(16) Uani 1 1 d . . . . .
H1A H 0.357762 0.143515 0.914077 0.023 Uiso 1 1 calc R U . . .
H1B H 0.489620 0.159225 0.876061 0.023 Uiso 1 1 calc R U . . .
C49 C -0.0187(10) 0.5513(8) 0.7196(4) 0.0259(19) Uani 1 1 d . . . . .
H49 H -0.096431 0.557353 0.697038 0.031 Uiso 1 1 calc R U . . .
C32 C 0.9406(10) 0.1684(8) 0.6107(4) 0.030(2) Uani 1 1 d . . . . .
H32 H 0.983958 0.170708 0.645110 0.035 Uiso 1 1 calc R U . . .
C47 C 0.2054(10) 0.5383(9) 0.7861(4) 0.028(2) Uani 1 1 d . . . . .
H47 H 0.283167 0.535909 0.809606 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6051(10) 0.1542(8) 0.4501(3) 0.0242(18) Uani 1 1 d . . . . .
C14 C 0.7657(10) 0.1969(8) 0.8959(4) 0.0273(19) Uani 1 1 d . . . . .
H14 H 0.714370 0.215162 0.866256 0.033 Uiso 1 1 calc R U . . .
C50 C 0.0345(9) 0.4559(8) 0.7104(4) 0.0217(17) Uani 1 1 d . . . . .
H50 H -0.006100 0.396695 0.681400 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5383(12) 0.1457(8) 0.3977(4) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.592285 0.140652 0.368033 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9258(10) 0.1486(9) 0.9812(4) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.982614 0.133874 1.010029 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3776(10) 0.1667(8) 0.4840(3) 0.0233(18) Uani 1 1 d . . . . .
H23 H 0.321109 0.174836 0.512422 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5897(10) 0.1501(7) 1.0484(3) 0.0224(18) Uani 1 1 d . . . . .
C10 C 0.7860(10) 0.1583(8) 0.9901(4) 0.0231(18) Uani 1 1 d . . . . .
C44 C 0.7365(11) 0.1167(11) 0.7537(4) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.805141 0.204171 0.752888 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1481(11) 0.6301(9) 0.7929(4) 0.030(2) Uani 1 1 d . . . . .
H48 H 0.185763 0.691730 0.821262 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7467(10) 0.1508(8) 0.4586(4) 0.0263(19) Uani 1 1 d . . . . .
H28 H 0.800114 0.143850 0.429078 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8116(10) 0.1573(8) 0.5084(4) 0.0250(19) Uani 1 1 d . . . . .
C43 C 0.5438(17) -0.1335(10) 0.7491(4) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.479483 -0.222488 0.746136 0.055 Uiso 1 1 calc R U . . .
C12 C 0.9789(11) 0.1600(9) 0.9321(4) 0.036(2) Uani 1 1 d . . . . .
H12 H 1.070572 0.150478 0.926727 0.043 Uiso 1 1 calc R U . . .
C45 C 0.7857(14) 0.0187(13) 0.7497(4) 0.041(3) Uani 1 1 d . . . . .
H45 H 0.889435 0.037643 0.748175 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9552(11) 0.1493(8) 0.5172(4) 0.031(2) Uani 1 1 d . . . . .
H30 H 1.007684 0.140121 0.487760 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7647(11) 0.4981(9) 0.5617(4) 0.032(2) Uani 1 1 d . . . . .
H37A H 0.738281 0.574260 0.554195 0.039 Uiso 1 1 calc R U . . .
H37B H 0.724704 0.434077 0.532119 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7300(10) 0.1437(8) 1.0399(4) 0.0259(19) Uani 1 1 d . . . . .
H9 H 0.786737 0.129143 1.068841 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8987(11) 0.1858(10) 0.8897(4) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.938112 0.195879 0.855685 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5346(11) 0.1361(8) 1.0998(4) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.592521 0.122805 1.128645 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4011(12) 0.1448(9) 0.3909(4) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.356851 0.136465 0.356265 0.042 Uiso 1 1 calc R U . . .
C31 C 1.0176(11) 0.1545(9) 0.5659(4) 0.034(2) Uani 1 1 d . . . . .
H31 H 1.112695 0.148902 0.570407 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3113(11) 0.1579(8) 1.0655(4) 0.0278(19) Uani 1 1 d . . . . .
H5 H 0.215778 0.158636 1.071740 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4006(12) 0.1417(8) 1.1082(4) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.366183 0.134610 1.142856 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3196(10) 0.1562(9) 0.4346(4) 0.0281(19) Uani 1 1 d . . . . .
H24 H 0.222328 0.156443 0.428651 0.034 Uiso 1 1 calc R U . . .
C38 C 0.9282(11) 0.5384(10) 0.5681(4) 0.038(2) Uani 1 1 d . . . . .
H38A H 0.972741 0.568393 0.534424 0.056 Uiso 1 1 calc R U . . .
H38B H 0.952396 0.464353 0.579552 0.056 Uiso 1 1 calc R U . . .
H38C H 0.967699 0.609077 0.594640 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7545(12) 0.5276(11) 0.8829(4) 0.040(2) Uani 1 1 d . . . . .
H18A H 0.736456 0.601488 0.866804 0.048 Uiso 1 1 calc R U . . .
H18B H 0.762598 0.469962 0.854284 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2692(12) 0.4914(10) 0.5939(5) 0.045(3) Uani 1 1 d . . . . .
H36A H 0.201319 0.449389 0.563702 0.068 Uiso 1 1 calc R U . . .
H36B H 0.259214 0.573496 0.603024 0.068 Uiso 1 1 calc R U . . .
H36C H 0.244264 0.434043 0.624102 0.068 Uiso 1 1 calc R U . . .
C35 C 0.4253(11) 0.5176(9) 0.5803(5) 0.037(2) Uani 1 1 d . . . . .
H35A H 0.448621 0.570179 0.548237 0.045 Uiso 1 1 calc R U . . .
H35B H 0.494963 0.567274 0.609444 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3655(11) 0.5120(8) 0.9402(4) 0.032(2) Uani 1 1 d . . . . .
H16A H 0.417717 0.569818 0.911954 0.038 Uiso 1 1 calc R U . . .
H16B H 0.417110 0.549535 0.974438 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8904(13) 0.5745(12) 0.9161(6) 0.056(3) Uani 1 1 d . . . . .
H19A H 0.975192 0.618866 0.894476 0.084 Uiso 1 1 calc R U . . .
H19B H 0.904326 0.501040 0.933251 0.084 Uiso 1 1 calc R U . . .
H19C H 0.883456 0.635494 0.942945 0.084 Uiso 1 1 calc R U . . .
C17 C 0.2094(13) 0.5007(11) 0.9398(6) 0.054(3) Uani 1 1 d . . . . .
H17A H 0.167632 0.488556 0.903468 0.081 Uiso 1 1 calc R U . . .
H17B H 0.204842 0.580145 0.955297 0.081 Uiso 1 1 calc R U . . .
H17C H 0.151763 0.426031 0.960471 0.081 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
O7 Dy1 O8 162.2(2) . . ?
O7 Dy1 O4 93.2(2) . . ?
O8 Dy1 O4 94.3(2) . . ?
O7 Dy1 O1 89.2(2) . . ?
O8 Dy1 O1 95.5(2) . . ?
O4 Dy1 O1 139.4(2) . . ?
O7 Dy1 N1 82.9(3) . . ?
O8 Dy1 N1 81.8(3) . . ?
O4 Dy1 N1 145.6(3) . . ?
O1 Dy1 N1 74.9(3) . . ?
O7 Dy1 N2 83.1(3) . . ?
O8 Dy1 N2 83.5(3) . . ?
O4 Dy1 N2 74.0(2) . . ?
O1 Dy1 N2 146.3(2) . . ?
N1 Dy1 N2 71.6(3) . . ?
O7 Dy1 O9 73.3(2) . . ?
O8 Dy1 O9 124.4(2) . . ?
O4 Dy1 O9 69.3(2) . . ?
O1 Dy1 O9 72.7(2) . . ?
N1 Dy1 O9 139.7(3) . . ?
N2 Dy1 O9 134.6(2) . . ?
O7 Dy1 O10 124.1(2) . . ?
O8 Dy1 O10 73.6(2) . . ?
O4 Dy1 O10 71.4(2) . . ?
O1 Dy1 O10 73.8(2) . . ?
N1 Dy1 O10 137.7(2) . . ?
N2 Dy1 O10 136.4(2) . . ?
O9 Dy1 O10 50.81(17) . . ?
O7 Dy1 N5 98.9(2) . . ?
O8 Dy1 N5 98.8(2) . . ?
O4 Dy1 N5 67.2(2) . . ?
O1 Dy1 N5 72.3(2) . . ?
N1 Dy1 N5 147.2(2) . . ?
N2 Dy1 N5 141.2(2) . . ?
O9 Dy1 N5 25.60(17) . . ?
O10 Dy1 N5 25.24(17) . . ?
O4 P2 O5 114.1(4) . . ?
O4 P2 O6 108.7(4) . . ?
O5 P2 O6 107.0(3) . . ?
O4 P2 C20 112.6(4) . . ?
O5 P2 C20 104.2(4) . . ?
O6 P2 C20 110.1(4) . . ?
O1 P1 O2 114.9(4) . . ?
O1 P1 O3 112.6(4) . . ?
O2 P1 O3 103.3(4) . . ?
O1 P1 C1 113.8(4) . . ?
O2 P1 C1 103.0(4) . . ?
O3 P1 C1 108.3(4) . . ?
N5 O9 Dy1 96.2(4) . . ?
N5 O10 Dy1 94.4(4) . . ?
P1 O1 Dy1 150.0(4) . . ?
C37 O6 P2 121.5(6) . . ?
P2 O4 Dy1 162.7(4) . . ?
C46 O8 Dy1 144.7(6) . . ?
C41 O7 Dy1 157.5(6) . . ?
C16 O2 P1 120.7(6) . . ?
C18 O3 P1 124.1(7) . . ?
O11 N5 O10 121.9(6) . . ?
O11 N5 O9 119.6(6) . . ?
O10 N5 O9 118.5(6) . . ?
O11 N5 Dy1 175.9(5) . . ?
O10 N5 Dy1 60.4(4) . . ?
O9 N5 Dy1 58.2(4) . . ?
C35 O5 P2 118.1(6) . . ?
C49 N3 C48 121.4(7) . . ?
C49 N3 H3 119.3 . . ?
C48 N3 H3 119.3 . . ?
C21 C20 P2 115.8(6) . . ?
C21 C20 H20A 108.3 . . ?
P2 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
P2 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
N2 C40 Se2 179.0(8) . . ?
C2 C3 C8 120.3(8) . . ?
C2 C3 C4 122.9(8) . . ?
C8 C3 C4 116.8(8) . . ?
C33 C34 C21 124.2(8) . . ?
C33 C34 C29 117.6(8) . . ?
C21 C34 C29 118.2(8) . . ?
O7 C41 C44 122.4(8) . . ?
O7 C41 C42 120.5(9) . . ?
C44 C41 C42 117.1(8) . . ?
C45 N4 C43 121.7(9) . . ?
C45 N4 H4 119.1 . . ?
C43 N4 H4 119.1 . . ?
C22 C21 C34 121.2(8) . . ?
C22 C21 C20 120.2(8) . . ?
C34 C21 C20 118.6(8) . . ?
C39 N1 Dy1 163.8(7) . . ?
O8 C46 C50 121.4(8) . . ?
O8 C46 C47 122.8(8) . . ?
C50 C46 C47 115.9(7) . . ?
N1 C39 Se1 179.3(9) . . ?
C2 C15 C14 123.0(8) . . ?
C2 C15 C10 119.7(7) . . ?
C14 C15 C10 117.2(8) . . ?
C43 C42 C41 117.4(10) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C40 N2 Dy1 155.2(7) . . ?
C5 C4 C3 121.2(9) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C3 C2 C15 119.3(8) . . ?
C3 C2 C1 120.3(7) . . ?
C15 C2 C1 120.5(7) . . ?
C21 C22 C27 119.7(8) . . ?
C21 C22 C23 123.6(7) . . ?
C27 C22 C23 116.6(8) . . ?
C32 C33 C34 122.3(9) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C2 C1 P1 116.3(6) . . ?
C2 C1 H1A 108.2 . . ?
P1 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
P1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
N3 C49 C50 120.7(8) . . ?
N3 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C33 C32 C31 120.2(9) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C48 C47 C46 120.5(9) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C28 C27 C22 118.8(8) . . ?
C28 C27 C26 121.4(8) . . ?
C22 C27 C26 119.8(9) . . ?
C13 C14 C15 121.2(9) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C49 C50 C46 120.6(8) . . ?
C49 C50 H50 119.7 . . ?
C46 C50 H50 119.7 . . ?
C25 C26 C27 120.1(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C12 C11 C10 121.1(9) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C24 C23 C22 121.3(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 C3 119.6(8) . . ?
C7 C8 C3 120.0(8) . . ?
C9 C10 C11 121.2(8) . . ?
C9 C10 C15 119.8(8) . . ?
C11 C10 C15 119.0(8) . . ?
C45 C44 C41 120.6(11) . . ?
C45 C44 H44 119.7 . . ?
C41 C44 H44 119.7 . . ?
C47 C48 N3 120.9(9) . . ?
C47 C48 H48 119.6 . . ?
N3 C48 H48 119.6 . . ?
C29 C28 C27 122.2(8) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 122.2(8) . . ?
C28 C29 C34 119.7(8) . . ?
C30 C29 C34 118.0(9) . . ?
N4 C43 C42 122.3(11) . . ?
N4 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C11 C12 C13 120.0(9) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N4 C45 C44 120.6(11) . . ?
N4 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C31 C30 C29 122.1(9) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
O6 C37 C38 107.1(8) . . ?
O6 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O6 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C10 C9 C8 121.1(8) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C14 C13 C12 121.4(9) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C6 C7 C8 120.6(9) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C26 C25 C24 121.1(9) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C30 C31 C32 119.8(9) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C4 C5 C6 120.9(9) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.4(8) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C23 C24 C25 121.1(9) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C18 C19 107.7(9) . . ?
O3 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O3 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C35 C36 109.4(8) . . ?
O5 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O5 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
O2 C16 C17 108.3(8) . . ?
O2 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
O2 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Dy1 O7 2.227(6) . ?
Dy1 O8 2.243(6) . ?
Dy1 O4 2.310(6) . ?
Dy1 O1 2.333(6) . ?
Dy1 N1 2.462(7) . ?
Dy1 N2 2.474(7) . ?
Dy1 O9 2.507(5) . ?
Dy1 O10 2.557(5) . ?
Dy1 N5 2.933(7) . ?
Se1 C39 1.797(9) . ?
Se2 C40 1.787(10) . ?
P2 O4 1.467(6) . ?
P2 O5 1.574(6) . ?
P2 O6 1.585(6) . ?
P2 C20 1.798(8) . ?
P1 O1 1.473(6) . ?
P1 O2 1.562(6) . ?
P1 O3 1.579(7) . ?
P1 C1 1.801(8) . ?
O9 N5 1.275(8) . ?
O10 N5 1.254(9) . ?
O6 C37 1.467(11) . ?
O8 C46 1.264(9) . ?
O7 C41 1.275(10) . ?
O2 C16 1.469(10) . ?
O3 C18 1.439(12) . ?
N5 O11 1.249(9) . ?
O5 C35 1.465(10) . ?
N3 C49 1.330(12) . ?
N3 C48 1.360(13) . ?
N3 H3 0.8800 . ?
C20 C21 1.523(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C40 N2 1.144(12) . ?
C3 C2 1.418(12) . ?
C3 C8 1.420(13) . ?
C3 C4 1.451(12) . ?
C34 C33 1.418(13) . ?
C34 C21 1.419(12) . ?
C34 C29 1.447(12) . ?
C41 C44 1.412(13) . ?
C41 C42 1.432(13) . ?
N4 C45 1.307(17) . ?
N4 C43 1.348(18) . ?
N4 H4 0.8800 . ?
C21 C22 1.392(12) . ?
N1 C39 1.141(11) . ?
C46 C50 1.424(12) . ?
C46 C47 1.427(13) . ?
C15 C2 1.425(11) . ?
C15 C14 1.431(12) . ?
C15 C10 1.438(12) . ?
C42 C43 1.354(14) . ?
C42 H42 0.9500 . ?
C4 C5 1.342(12) . ?
C4 H4A 0.9500 . ?
C2 C1 1.497(12) . ?
C22 C27 1.438(11) . ?
C22 C23 1.447(12) . ?
C33 C32 1.359(13) . ?
C33 H33 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C49 C50 1.365(11) . ?
C49 H49 0.9500 . ?
C32 C31 1.428(14) . ?
C32 H32 0.9500 . ?
C47 C48 1.347(12) . ?
C47 H47 0.9500 . ?
C27 C28 1.397(13) . ?
C27 C26 1.442(14) . ?
C14 C13 1.357(13) . ?
C14 H14 0.9500 . ?
C50 H50 0.9500 . ?
C26 C25 1.332(15) . ?
C26 H26 0.9500 . ?
C11 C12 1.358(15) . ?
C11 C10 1.429(12) . ?
C11 H11 0.9500 . ?
C23 C24 1.339(13) . ?
C23 H23 0.9500 . ?
C8 C9 1.415(13) . ?
C8 C7 1.422(13) . ?
C10 C9 1.386(13) . ?
C44 C45 1.350(13) . ?
C44 H44 0.9500 . ?
C48 H48 0.9500 . ?
C28 C29 1.377(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.438(13) . ?
C43 H43 0.9500 . ?
C12 C13 1.398(15) . ?
C12 H12 0.9500 . ?
C45 H45 0.9500 . ?
C30 C31 1.343(15) . ?
C30 H30 0.9500 . ?
C37 C38 1.478(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C7 C6 1.350(14) . ?
C7 H7 0.9500 . ?
C25 C24 1.424(14) . ?
C25 H25 0.9500 . ?
C31 H31 0.9500 . ?
C5 C6 1.413(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C24 H24 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C18 C19 1.449(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C36 C35 1.489(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C16 C17 1.472(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Dy1 -122.7(7) . . . . ?
O3 P1 O1 Dy1 119.4(7) . . . . ?
C1 P1 O1 Dy1 -4.3(9) . . . . ?
O4 P2 O6 C37 -153.7(6) . . . . ?
O5 P2 O6 C37 -30.1(7) . . . . ?
C20 P2 O6 C37 82.6(7) . . . . ?
O5 P2 O4 Dy1 117.2(14) . . . . ?
O6 P2 O4 Dy1 -123.5(14) . . . . ?
C20 P2 O4 Dy1 -1.3(16) . . . . ?
O1 P1 O2 C16 -67.5(8) . . . . ?
O3 P1 O2 C16 55.5(8) . . . . ?
C1 P1 O2 C16 168.1(7) . . . . ?
O1 P1 O3 C18 -18.9(9) . . . . ?
O2 P1 O3 C18 -143.5(8) . . . . ?
C1 P1 O3 C18 107.8(8) . . . . ?
Dy1 O10 N5 O11 176.1(7) . . . . ?
Dy1 O10 N5 O9 -3.7(7) . . . . ?
Dy1 O9 N5 O11 -176.0(7) . . . . ?
Dy1 O9 N5 O10 3.8(7) . . . . ?
O4 P2 O5 C35 48.4(7) . . . . ?
O6 P2 O5 C35 -71.9(7) . . . . ?
C20 P2 O5 C35 171.5(6) . . . . ?
O4 P2 C20 C21 -162.7(6) . . . . ?
O5 P2 C20 C21 73.1(7) . . . . ?
O6 P2 C20 C21 -41.3(7) . . . . ?
Dy1 O7 C41 C44 123.0(15) . . . . ?
Dy1 O7 C41 C42 -55(2) . . . . ?
C33 C34 C21 C22 -179.7(8) . . . . ?
C29 C34 C21 C22 -1.2(11) . . . . ?
C33 C34 C21 C20 0.2(12) . . . . ?
C29 C34 C21 C20 178.7(7) . . . . ?
P2 C20 C21 C22 -89.5(8) . . . . ?
P2 C20 C21 C34 90.7(8) . . . . ?
Dy1 O8 C46 C50 157.8(7) . . . . ?
Dy1 O8 C46 C47 -21.4(15) . . . . ?
O7 C41 C42 C43 -177.1(9) . . . . ?
C44 C41 C42 C43 5.1(13) . . . . ?
C2 C3 C4 C5 179.2(8) . . . . ?
C8 C3 C4 C5 0.9(12) . . . . ?
C8 C3 C2 C15 -2.5(11) . . . . ?
C4 C3 C2 C15 179.2(7) . . . . ?
C8 C3 C2 C1 176.5(7) . . . . ?
C4 C3 C2 C1 -1.7(12) . . . . ?
C14 C15 C2 C3 -178.6(8) . . . . ?
C10 C15 C2 C3 3.9(11) . . . . ?
C14 C15 C2 C1 2.3(12) . . . . ?
C10 C15 C2 C1 -175.1(7) . . . . ?
C34 C21 C22 C27 0.2(11) . . . . ?
C20 C21 C22 C27 -179.7(7) . . . . ?
C34 C21 C22 C23 179.3(7) . . . . ?
C20 C21 C22 C23 -0.5(12) . . . . ?
C21 C34 C33 C32 176.4(8) . . . . ?
C29 C34 C33 C32 -2.1(12) . . . . ?
C3 C2 C1 P1 87.4(8) . . . . ?
C15 C2 C1 P1 -93.5(8) . . . . ?
O1 P1 C1 C2 151.2(6) . . . . ?
O2 P1 C1 C2 -83.8(7) . . . . ?
O3 P1 C1 C2 25.2(7) . . . . ?
C48 N3 C49 C50 -0.1(13) . . . . ?
C34 C33 C32 C31 2.1(13) . . . . ?
O8 C46 C47 C48 179.7(9) . . . . ?
C50 C46 C47 C48 0.4(13) . . . . ?
C21 C22 C27 C28 0.2(11) . . . . ?
C23 C22 C27 C28 -179.0(7) . . . . ?
C21 C22 C27 C26 179.9(7) . . . . ?
C23 C22 C27 C26 0.7(11) . . . . ?
C2 C15 C14 C13 -175.4(8) . . . . ?
C10 C15 C14 C13 2.1(12) . . . . ?
N3 C49 C50 C46 0.4(13) . . . . ?
O8 C46 C50 C49 -179.8(8) . . . . ?
C47 C46 C50 C49 -0.5(12) . . . . ?
C28 C27 C26 C25 177.8(8) . . . . ?
C22 C27 C26 C25 -1.9(13) . . . . ?
C21 C22 C23 C24 -178.7(8) . . . . ?
C27 C22 C23 C24 0.4(12) . . . . ?
C2 C3 C8 C9 0.1(11) . . . . ?
C4 C3 C8 C9 178.5(7) . . . . ?
C2 C3 C8 C7 -179.6(7) . . . . ?
C4 C3 C8 C7 -1.3(11) . . . . ?
C12 C11 C10 C9 178.5(9) . . . . ?
C12 C11 C10 C15 -0.5(13) . . . . ?
C2 C15 C10 C9 -3.0(12) . . . . ?
C14 C15 C10 C9 179.4(8) . . . . ?
C2 C15 C10 C11 176.0(7) . . . . ?
C14 C15 C10 C11 -1.6(11) . . . . ?
O7 C41 C44 C45 175.5(9) . . . . ?
C42 C41 C44 C45 -6.8(13) . . . . ?
C46 C47 C48 N3 -0.2(14) . . . . ?
C49 N3 C48 C47 0.0(14) . . . . ?
C22 C27 C28 C29 0.5(12) . . . . ?
C26 C27 C28 C29 -179.2(8) . . . . ?
C27 C28 C29 C30 177.8(8) . . . . ?
C27 C28 C29 C34 -1.5(12) . . . . ?
C33 C34 C29 C28 -179.6(7) . . . . ?
C21 C34 C29 C28 1.8(11) . . . . ?
C33 C34 C29 C30 1.1(11) . . . . ?
C21 C34 C29 C30 -177.5(7) . . . . ?
C45 N4 C43 C42 -2.7(16) . . . . ?
C41 C42 C43 N4 -0.6(15) . . . . ?
C10 C11 C12 C13 2.1(14) . . . . ?
C43 N4 C45 C44 1.1(15) . . . . ?
C41 C44 C45 N4 3.7(14) . . . . ?
C28 C29 C30 C31 -179.4(8) . . . . ?
C34 C29 C30 C31 0.0(13) . . . . ?
P2 O6 C37 C38 -161.2(7) . . . . ?
C11 C10 C9 C8 -178.4(8) . . . . ?
C15 C10 C9 C8 0.6(12) . . . . ?
C7 C8 C9 C10 -179.4(8) . . . . ?
C3 C8 C9 C10 0.8(12) . . . . ?
C15 C14 C13 C12 -0.5(14) . . . . ?
C11 C12 C13 C14 -1.6(15) . . . . ?
C9 C8 C7 C6 -179.8(8) . . . . ?
C3 C8 C7 C6 0.0(12) . . . . ?
C27 C26 C25 C24 1.9(14) . . . . ?
C29 C30 C31 C32 0.0(14) . . . . ?
C33 C32 C31 C30 -1.0(14) . . . . ?
C3 C4 C5 C6 0.8(13) . . . . ?
C8 C7 C6 C5 1.7(13) . . . . ?
C4 C5 C6 C7 -2.1(13) . . . . ?
C22 C23 C24 C25 -0.5(13) . . . . ?
C26 C25 C24 C23 -0.8(14) . . . . ?
P1 O3 C18 C19 -162.8(8) . . . . ?
P2 O5 C35 C36 -106.4(9) . . . . ?
P1 O2 C16 C17 136.7(8) . . . . ?
