#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:58:12 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559657.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_1559657
loop_
_publ_author_name
'Huang, Xin-Da'
'Wen, Ge-Hua'
'Bao, Song-Song'
'Jia, Jia-Ge'
'Zheng, Li-Min'
_publ_section_title
;
 Thermo- and light-triggered reversible interconversion of
 dysprosium-anthracene complexes and their responsive optical, magnetic
 and dielectric properties.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              929
_journal_page_last               937
_journal_paper_doi               10.1039/d0sc04851h
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C51 H52 Dy N5 O8 P2 S3'
_chemical_formula_sum            'C51 H52 Dy N5 O8 P2 S3'
_chemical_formula_weight         1183.59
_chemical_name_systematic        1LT
_chemical_properties_physical    Photo-sensitive
_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-2018/3
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.03(7)
_cell_angle_beta                 91.86(4)
_cell_angle_gamma                112.38(7)
_cell_formula_units_Z            2
_cell_length_a                   9.592(14)
_cell_length_b                   11.701(19)
_cell_length_c                   26.20(4)
_cell_measurement_reflns_used    5671
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.297
_cell_measurement_theta_min      2.3275
_cell_volume                     2717(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.1291
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19335
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_preparation       'Magnetic properties,Luminescent,Dielectric'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.351
_refine_diff_density_min         -3.027
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11705
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0534P)²+63.5785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2531
_refine_ls_wR_factor_ref         0.2777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7884
_reflns_number_total             11705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04851h2.cif
_cod_data_source_block           1LT
_cod_depositor_comments
;Adding full bibliography for 1559656--1559657.cif.

 Adding full bibliography for 1559656--1559657.cif.
;
_cod_original_cell_volume        2717(8)
_cod_database_code               1559657
_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.
;
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.740
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 0.37485(8) 0.27192(6) 0.26591(3) 0.0364(2) Uani 1 1 d . . . . .
S1 S -0.0022(5) -0.1412(4) 0.32833(18) 0.0610(11) Uani 1 1 d . . . . .
S2 S 0.0832(7) -0.1292(5) 0.1575(2) 0.0840(17) Uani 1 1 d . . . . .
S3 S 0.7326(5) 0.6824(4) 0.20054(16) 0.0520(10) Uani 1 1 d . . . . .
P1 P 0.4875(5) 0.3373(4) 0.40260(14) 0.0440(8) Uani 1 1 d . U . . .
P2 P 0.5180(4) 0.3096(4) 0.13238(14) 0.0446(8) Uani 1 1 d . U . . .
C1 C 0.4658(17) 0.1834(12) 0.4213(5) 0.043(2) Uani 1 1 d . U . . .
H1A H 0.359140 0.138210 0.429914 0.051 Uiso 1 1 calc R U . . .
H1B H 0.485258 0.140921 0.391255 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5665(16) 0.1712(12) 0.4666(5) 0.042(2) Uani 1 1 d . U . . .
C3 C 0.7084(17) 0.1686(14) 0.4578(6) 0.047(2) Uani 1 1 d . U . . .
C4 C 0.7709(18) 0.1723(15) 0.4073(6) 0.055(3) Uani 1 1 d . U . . .
H4 H 0.715165 0.180786 0.377963 0.066 Uiso 1 1 calc R U . . .
C5 C 0.9127(19) 0.1634(16) 0.4013(7) 0.063(3) Uani 1 1 d . U . . .
H5 H 0.953400 0.170018 0.368378 0.076 Uiso 1 1 calc R U . . .
C6 C 0.9919(19) 0.1450(16) 0.4435(7) 0.061(3) Uani 1 1 d . U . . .
H6 H 1.084006 0.134410 0.438573 0.073 Uiso 1 1 calc R U . . .
C7 C 0.9432(18) 0.1416(15) 0.4912(7) 0.058(3) Uani 1 1 d . U . . .
H7 H 1.004498 0.132259 0.518863 0.070 Uiso 1 1 calc R U . . .
C8 C 0.8007(18) 0.1516(14) 0.5025(6) 0.050(3) Uani 1 1 d . U . . .
C9 C 0.7459(18) 0.1438(14) 0.5497(6) 0.051(3) Uani 1 1 d . U . . .
H9 H 0.805100 0.132854 0.577607 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6078(18) 0.1508(14) 0.5600(6) 0.049(3) Uani 1 1 d . U . . .
C11 C 0.550(2) 0.1416(15) 0.6095(6) 0.060(3) Uani 1 1 d . U . . .
H11 H 0.608112 0.128531 0.637418 0.073 Uiso 1 1 calc R U . . .
C12 C 0.416(2) 0.1506(16) 0.6192(6) 0.062(3) Uani 1 1 d . U . . .
H12 H 0.382341 0.147641 0.653109 0.075 Uiso 1 1 calc R U . . .
C13 C 0.327(2) 0.1646(15) 0.5773(6) 0.058(3) Uani 1 1 d . U . . .
H13 H 0.232232 0.168891 0.583588 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3708(18) 0.1719(14) 0.5296(6) 0.049(3) Uani 1 1 d . U . . .
H14 H 0.306009 0.180454 0.502921 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5131(17) 0.1673(13) 0.5168(5) 0.046(2) Uani 1 1 d . U . . .
C16 C 0.381(2) 0.5006(16) 0.4380(8) 0.075(4) Uani 1 1 d D U . . .
H16A H 0.458089 0.562050 0.460614 0.090 Uiso 1 1 calc R U . . .
H16B H 0.399022 0.529607 0.402379 0.090 Uiso 1 1 calc R U . . .
C17 C 0.234(2) 0.490(2) 0.4518(11) 0.104(6) Uani 1 1 d D U . . .
H17A H 0.163019 0.456084 0.422779 0.157 Uiso 1 1 calc R U . . .
H17B H 0.236360 0.571738 0.461093 0.157 Uiso 1 1 calc R U . . .
H17C H 0.202345 0.434709 0.480936 0.157 Uiso 1 1 calc R U . . .
C18 C 0.751(2) 0.508(2) 0.3786(9) 0.102(5) Uani 1 1 d D U . . .
H18A H 0.718886 0.579146 0.375002 0.122 Uiso 1 1 calc R U . . .
H18B H 0.740705 0.468560 0.344577 0.122 Uiso 1 1 calc R U . . .
C19 C 0.905(2) 0.552(2) 0.3967(11) 0.129(8) Uani 1 1 d D U . . .
H19A H 0.924558 0.483718 0.412986 0.193 Uiso 1 1 calc R U . . .
H19B H 0.924084 0.619012 0.421506 0.193 Uiso 1 1 calc R U . . .
H19C H 0.971108 0.581771 0.367829 0.193 Uiso 1 1 calc R U . . .
C20 C 0.4857(17) 0.1589(13) 0.1037(5) 0.045(2) Uani 1 1 d . U . . .
H20A H 0.507015 0.106870 0.130147 0.054 Uiso 1 1 calc R U . . .
H20B H 0.377446 0.118966 0.093430 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5798(16) 0.1600(13) 0.0567(5) 0.042(2) Uani 1 1 d . U . . .
C22 C 0.5258(17) 0.1664(12) 0.0065(5) 0.042(2) Uani 1 1 d . U . . .
C23 C 0.3823(18) 0.1791(13) -0.0050(6) 0.050(3) Uani 1 1 d . U . . .
H23 H 0.322456 0.184944 0.022269 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3334(19) 0.1827(14) -0.0534(6) 0.055(3) Uani 1 1 d . U . . .
H24 H 0.238538 0.189167 -0.059550 0.066 Uiso 1 1 calc R U . . .
C25 C 0.419(2) 0.1770(14) -0.0952(6) 0.057(3) Uani 1 1 d . U . . .
H25 H 0.382679 0.181107 -0.128966 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5565(19) 0.1656(14) -0.0874(6) 0.053(3) Uani 1 1 d . U . . .
H26 H 0.613226 0.159712 -0.115615 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6121(18) 0.1626(13) -0.0361(6) 0.046(2) Uani 1 1 d . U . . .
C28 C 0.7539(17) 0.1513(13) -0.0282(6) 0.047(3) Uani 1 1 d . U . . .
H28 H 0.809692 0.146426 -0.056847 0.056 Uiso 1 1 calc R U . . .
C29 C 0.8123(17) 0.1474(14) 0.0212(6) 0.047(2) Uani 1 1 d . U . . .
C30 C 0.9559(17) 0.1371(14) 0.0301(6) 0.052(3) Uani 1 1 d . U . . .
H30 H 1.014697 0.134941 0.001865 0.063 Uiso 1 1 calc R U . . .
C31 C 1.0078(19) 0.1306(16) 0.0779(7) 0.062(3) Uani 1 1 d . U . . .
H31 H 1.099692 0.118387 0.082978 0.075 Uiso 1 1 calc R U . . .
C32 C 0.9277(18) 0.1416(15) 0.1204(7) 0.056(3) Uani 1 1 d . U . . .
H32 H 0.971345 0.141616 0.153469 0.068 Uiso 1 1 calc R U . . .
C33 C 0.7894(17) 0.1524(13) 0.1169(6) 0.049(3) Uani 1 1 d . U . . .
H33 H 0.737758 0.157170 0.146641 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7232(17) 0.1565(13) 0.0647(6) 0.045(2) Uani 1 1 d . U . . .
C35 C 0.7243(19) 0.4749(18) 0.0736(7) 0.071(4) Uani 1 1 d D U . . .
H35A H 0.680433 0.419204 0.043810 0.085 Uiso 1 1 calc R U . . .
H35B H 0.681258 0.539529 0.073246 0.085 Uiso 1 1 calc R U . . .
C36 C 0.885(2) 0.532(2) 0.0695(9) 0.103(7) Uani 1 1 d D U . . .
H36A H 0.926495 0.596331 0.095908 0.154 Uiso 1 1 calc R U . . .
H36B H 0.908583 0.568383 0.035728 0.154 Uiso 1 1 calc R U . . .
H36C H 0.928749 0.469184 0.074216 0.154 Uiso 1 1 calc R U . . .
C37 C 0.358(2) 0.4508(16) 0.1197(7) 0.064(3) Uani 1 1 d D U . . .
H37A H 0.292311 0.420092 0.149235 0.077 Uiso 1 1 calc R U . . .
H37B H 0.446640 0.523873 0.131286 0.077 Uiso 1 1 calc R U . . .
C38 C 0.276(2) 0.4868(18) 0.0803(8) 0.086(5) Uani 1 1 d D U . . .
H38A H 0.334336 0.505860 0.049239 0.129 Uiso 1 1 calc R U . . .
H38B H 0.258666 0.560047 0.091576 0.129 Uiso 1 1 calc R U . . .
H38C H 0.178528 0.418924 0.073053 0.129 Uiso 1 1 calc R U . . .
C39 C 0.8278(17) 0.0615(17) 0.2561(6) 0.052(4) Uani 1 1 d . . . . .
H39 H 0.933665 0.082132 0.255890 0.063 Uiso 1 1 calc R U . . .
C40 C 0.778(2) 0.1491(14) 0.2698(5) 0.053(4) Uani 1 1 d . . . . .
H40 H 0.846293 0.229875 0.279444 0.064 Uiso 1 1 calc R U . . .
C41 C 0.6106(16) 0.1143(14) 0.2691(5) 0.043(3) Uani 1 1 d . . . . .
C42 C 0.5185(16) -0.0078(14) 0.2515(6) 0.048(4) Uani 1 1 d . . . . .
H42 H 0.411736 -0.034197 0.248988 0.058 Uiso 1 1 calc R U . . .
C43 C 0.588(2) -0.0853(15) 0.2385(6) 0.056(4) Uani 1 1 d . . . . .
H43 H 0.527315 -0.165591 0.225828 0.068 Uiso 1 1 calc R U . . .
C44 C 0.155(2) 0.6370(19) 0.2767(8) 0.080(6) Uani 1 1 d . . . . .
H44 H 0.204413 0.712269 0.295268 0.096 Uiso 1 1 calc R U . . .
C45 C 0.210(2) 0.5405(18) 0.2816(7) 0.071(5) Uani 1 1 d . . . . .
H45 H 0.291306 0.549025 0.304991 0.085 Uiso 1 1 calc R U . . .
C46 C 0.1425(16) 0.4305(13) 0.2512(6) 0.046(4) Uani 1 1 d . . . . .
C47 C 0.0211(17) 0.4250(15) 0.2171(7) 0.056(4) Uani 1 1 d . . . . .
H47 H -0.024287 0.356645 0.194343 0.067 Uiso 1 1 calc R U . . .
C48 C -0.031(2) 0.5236(18) 0.2178(7) 0.067(5) Uani 1 1 d . . . . .
H48 H -0.116260 0.517513 0.196901 0.080 Uiso 1 1 calc R U . . .
C49 C 0.1210(18) 0.0026(15) 0.3231(5) 0.046(3) Uani 1 1 d . . . . .
C50 C 0.1650(17) 0.0070(16) 0.1875(6) 0.050(4) Uani 1 1 d . . . . .
C51 C 0.6065(18) 0.5760(14) 0.2360(6) 0.044(3) Uani 1 1 d . . . . .
N1 N 0.2088(17) 0.1009(15) 0.3179(6) 0.065(4) Uani 1 1 d . . . . .
N2 N 0.2201(15) 0.1060(12) 0.2071(5) 0.058(3) Uani 1 1 d . . . . .
N3 N 0.5235(16) 0.4979(12) 0.2599(6) 0.056(3) Uani 1 1 d . . . . .
N4 N 0.7359(16) -0.0544(12) 0.2426(5) 0.054(3) Uani 1 1 d . . . . .
H4N H 0.775296 -0.107302 0.233891 0.080 Uiso 1 1 d R U . . .
N5 N 0.0362(17) 0.6233(13) 0.2465(6) 0.066(4) Uani 1 1 d . . . . .
H5N H 0.005941 0.684799 0.244451 0.099 Uiso 1 1 d R U . . .
O1 O 0.4334(12) 0.3477(9) 0.3505(4) 0.051(2) Uani 1 1 d . U . . .
O2 O 0.3951(14) 0.3780(10) 0.4426(4) 0.059(2) Uani 1 1 d . U . . .
O3 O 0.6572(14) 0.4230(12) 0.4127(5) 0.079(3) Uani 1 1 d . U . . .
O4 O 0.4977(13) 0.3019(11) 0.1881(4) 0.061(3) Uani 1 1 d . U . . .
O5 O 0.6834(12) 0.4028(9) 0.1216(4) 0.051(2) Uani 1 1 d . U . . .
O6 O 0.4075(12) 0.3540(10) 0.1019(4) 0.055(2) Uani 1 1 d . U . . .
O7 O 0.5522(12) 0.1941(10) 0.2850(4) 0.051(3) Uani 1 1 d . . . . .
O8 O 0.1848(11) 0.3385(10) 0.2543(5) 0.061(3) Uani 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'
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'
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
O8 Dy1 O7 173.8(4) . . ?
O8 Dy1 O4 106.1(4) . . ?
O7 Dy1 O4 79.8(4) . . ?
O8 Dy1 O1 94.6(4) . . ?
O7 Dy1 O1 81.9(4) . . ?
O4 Dy1 O1 137.3(4) . . ?
O8 Dy1 N2 83.3(5) . . ?
O7 Dy1 N2 97.0(4) . . ?
O4 Dy1 N2 72.4(5) . . ?
O1 Dy1 N2 148.4(4) . . ?
O8 Dy1 N1 89.2(5) . . ?
O7 Dy1 N1 85.0(5) . . ?
O4 Dy1 N1 139.4(5) . . ?
O1 Dy1 N1 76.0(5) . . ?
N2 Dy1 N1 72.4(5) . . ?
O8 Dy1 N3 80.5(4) . . ?
O7 Dy1 N3 103.3(4) . . ?
O4 Dy1 N3 73.6(4) . . ?
O1 Dy1 N3 73.7(4) . . ?
N2 Dy1 N3 136.1(5) . . ?
N1 Dy1 N3 147.0(5) . . ?
O1 P1 O3 112.6(7) . . ?
O1 P1 O2 110.2(6) . . ?
O3 P1 O2 106.3(7) . . ?
O1 P1 C1 115.3(6) . . ?
O3 P1 C1 107.4(7) . . ?
O2 P1 C1 104.4(7) . . ?
O4 P2 O6 114.9(7) . . ?
O4 P2 O5 109.1(6) . . ?
O6 P2 O5 107.4(6) . . ?
O4 P2 C20 111.9(7) . . ?
O6 P2 C20 103.7(6) . . ?
O5 P2 C20 109.7(6) . . ?
C2 C1 P1 117.4(10) . . ?
C2 C1 H1A 108.0 . . ?
P1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
P1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C3 C2 C15 121.6(13) . . ?
C3 C2 C1 120.1(13) . . ?
C15 C2 C1 118.2(13) . . ?
C2 C3 C4 124.7(13) . . ?
C2 C3 C8 118.7(14) . . ?
C4 C3 C8 116.4(14) . . ?
C5 C4 C3 121.5(15) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 119.9(17) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 122.3(17) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 122.9(15) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C9 C8 C7 124.3(14) . . ?
C9 C8 C3 118.8(14) . . ?
C7 C8 C3 116.9(15) . . ?
C8 C9 C10 124.0(14) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
C9 C10 C11 123.7(15) . . ?
C9 C10 C15 118.8(14) . . ?
C11 C10 C15 117.4(15) . . ?
C12 C11 C10 123.1(16) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 C12 C13 118.1(16) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 122.8(17) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 122.1(15) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C2 C15 C14 125.6(13) . . ?
C2 C15 C10 117.9(14) . . ?
C14 C15 C10 116.4(13) . . ?
C17 C16 O2 109.9(16) . . ?
C17 C16 H16A 109.7 . . ?
O2 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
O2 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
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 . . ?
O3 C18 C19 110.5(18) . . ?
O3 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
O3 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
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 . . ?
C21 C20 P2 116.0(10) . . ?
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 . . ?
C34 C21 C22 119.6(13) . . ?
C34 C21 C20 118.7(13) . . ?
C22 C21 C20 121.7(13) . . ?
C21 C22 C27 120.6(13) . . ?
C21 C22 C23 123.1(13) . . ?
C27 C22 C23 116.4(13) . . ?
C24 C23 C22 121.4(15) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 121.5(16) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 120.5(15) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.1(15) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C22 C27 C28 120.0(13) . . ?
C22 C27 C26 121.1(14) . . ?
C28 C27 C26 118.9(14) . . ?
C29 C28 C27 120.9(13) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.9(14) . . ?
C28 C29 C34 117.9(13) . . ?
C30 C29 C34 120.2(14) . . ?
C31 C30 C29 120.7(15) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.8(16) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 123.8(16) . . ?
C33 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C32 C33 C34 117.9(15) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C21 C34 C29 120.8(13) . . ?
C21 C34 C33 122.6(13) . . ?
C29 C34 C33 116.4(13) . . ?
C36 C35 O5 111.1(16) . . ?
C36 C35 H35A 109.4 . . ?
O5 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
O5 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
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 . . ?
C38 C37 O6 111.8(15) . . ?
C38 C37 H37A 109.3 . . ?
O6 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
O6 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
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 . . ?
C40 C39 N4 123.5(15) . . ?
C40 C39 H39 118.2 . . ?
N4 C39 H39 118.2 . . ?
C39 C40 C41 117.1(16) . . ?
C39 C40 H40 121.4 . . ?
C41 C40 H40 121.4 . . ?
O7 C41 C42 122.3(13) . . ?
O7 C41 C40 120.7(13) . . ?
C42 C41 C40 116.9(13) . . ?
C43 C42 C41 118.2(14) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
N4 C43 C42 123.4(16) . . ?
N4 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
N5 C44 C45 120.7(18) . . ?
N5 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 119.7(16) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
O8 C46 C47 120.4(14) . . ?
O8 C46 C45 123.0(14) . . ?
C47 C46 C45 116.6(13) . . ?
C48 C47 C46 118.8(16) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
N5 C48 C47 121.9(16) . . ?
N5 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
N1 C49 S1 177.4(15) . . ?
N2 C50 S2 177.0(15) . . ?
N3 C51 S3 176.1(13) . . ?
C49 N1 Dy1 153.0(13) . . ?
C50 N2 Dy1 160.2(13) . . ?
C51 N3 Dy1 145.9(12) . . ?
C43 N4 C39 120.6(13) . . ?
C43 N4 H4N 120.1 . . ?
C39 N4 H4N 119.1 . . ?
C48 N5 C44 122.0(15) . . ?
C48 N5 H5N 119.9 . . ?
C44 N5 H5N 118.1 . . ?
P1 O1 Dy1 150.2(6) . . ?
C16 O2 P1 120.0(10) . . ?
C18 O3 P1 126.3(12) . . ?
P2 O4 Dy1 159.1(7) . . ?
C35 O5 P2 123.3(10) . . ?
C37 O6 P2 124.2(9) . . ?
C41 O7 Dy1 143.2(9) . . ?
C46 O8 Dy1 148.1(10) . . ?
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 O8 2.251(9) . ?
Dy1 O7 2.258(9) . ?
Dy1 O4 2.347(11) . ?
Dy1 O1 2.355(11) . ?
Dy1 N2 2.449(14) . ?
Dy1 N1 2.473(16) . ?
Dy1 N3 2.488(14) . ?
S1 C49 1.656(17) . ?
S2 C50 1.667(18) . ?
S3 C51 1.674(17) . ?
P1 O1 1.467(11) . ?
P1 O3 1.567(13) . ?
P1 O2 1.579(11) . ?
P1 C1 1.803(14) . ?
P2 O4 1.478(11) . ?
P2 O6 1.548(11) . ?
P2 O5 1.581(11) . ?
P2 C20 1.827(15) . ?
C1 C2 1.548(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.40(2) . ?
C2 C15 1.42(2) . ?
C3 C4 1.46(2) . ?
C3 C8 1.50(2) . ?
C4 C5 1.42(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.34(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.46(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.35(2) . ?
C9 C10 1.39(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.41(2) . ?
C10 C15 1.49(2) . ?
C11 C12 1.37(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.41(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.32(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.44(2) . ?
C14 H14 0.9500 . ?
C16 C17 1.425(15) . ?
C16 O2 1.495(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.40(2) . ?
C18 C19 1.431(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.548(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C34 1.400(19) . ?
C21 C22 1.41(2) . ?
C22 C27 1.42(2) . ?
C22 C23 1.46(2) . ?
C23 C24 1.34(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.41(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.44(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.42(2) . ?
C28 C29 1.40(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.44(2) . ?
C29 C34 1.47(2) . ?
C30 C31 1.35(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.41(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.38(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.50(2) . ?
C33 H33 0.9500 . ?
C35 C36 1.432(15) . ?
C35 O5 1.492(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.435(15) . ?
C37 O6 1.469(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.34(2) . ?
C39 N4 1.34(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.50(2) . ?
C40 H40 0.9500 . ?
C41 O7 1.331(16) . ?
C41 C42 1.43(2) . ?
C42 C43 1.36(2) . ?
C42 H42 0.9500 . ?
C43 N4 1.32(2) . ?
C43 H43 0.9500 . ?
C44 N5 1.33(2) . ?
C44 C45 1.42(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.43(2) . ?
C45 H45 0.9500 . ?
C46 O8 1.289(15) . ?
C46 C47 1.43(2) . ?
C47 C48 1.42(2) . ?
C47 H47 0.9500 . ?
C48 N5 1.32(2) . ?
C48 H48 0.9500 . ?
C49 N1 1.15(2) . ?
C50 N2 1.18(2) . ?
C51 N3 1.158(19) . ?
N4 H4N 0.8732 . ?
N5 H5N 0.8733 . ?
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
N5 H5N S3 0.87 2.82 3.422(15) 127.6 1_455 yes
N5 H5N S1 0.87 3.02 3.626(16) 128.4 1_565 yes
N4 H4N S3 0.87 2.49 3.260(14) 147.5 1_545 yes
C48 H48 S3 0.95 2.82 3.457(16) 125.0 1_455 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
O1 P1 C1 C2 159.3(10) . . . . ?
O3 P1 C1 C2 32.9(13) . . . . ?
O2 P1 C1 C2 -79.6(12) . . . . ?
P1 C1 C2 C3 -89.5(15) . . . . ?
P1 C1 C2 C15 88.3(15) . . . . ?
C15 C2 C3 C4 180.0(14) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C15 C2 C3 C8 5(2) . . . . ?
C1 C2 C3 C8 -177.6(12) . . . . ?
C2 C3 C4 C5 -176.9(15) . . . . ?
C8 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C4 C5 C6 C7 -4(3) . . . . ?
C5 C6 C7 C8 3(3) . . . . ?
C6 C7 C8 C9 177.3(17) . . . . ?
C6 C7 C8 C3 -1(2) . . . . ?
C2 C3 C8 C9 -2(2) . . . . ?
C4 C3 C8 C9 -178.0(14) . . . . ?
C2 C3 C8 C7 176.2(14) . . . . ?
C4 C3 C8 C7 1(2) . . . . ?
C7 C8 C9 C10 -178.5(15) . . . . ?
C3 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 179.5(16) . . . . ?
C8 C9 C10 C15 0(2) . . . . ?
C9 C10 C11 C12 178.9(16) . . . . ?
C15 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 3(3) . . . . ?
C11 C12 C13 C14 -2(3) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C3 C2 C15 C14 178.7(14) . . . . ?
C1 C2 C15 C14 1(2) . . . . ?
C3 C2 C15 C10 -5(2) . . . . ?
C1 C2 C15 C10 177.7(12) . . . . ?
C13 C14 C15 C2 178.2(15) . . . . ?
C13 C14 C15 C10 1(2) . . . . ?
C9 C10 C15 C2 2(2) . . . . ?
C11 C10 C15 C2 -177.3(14) . . . . ?
C9 C10 C15 C14 179.0(14) . . . . ?
C11 C10 C15 C14 0(2) . . . . ?
O4 P2 C20 C21 -148.1(10) . . . . ?
O6 P2 C20 C21 87.5(11) . . . . ?
O5 P2 C20 C21 -26.9(12) . . . . ?
P2 C20 C21 C34 87.3(14) . . . . ?
P2 C20 C21 C22 -91.7(15) . . . . ?
C34 C21 C22 C27 3(2) . . . . ?
C20 C21 C22 C27 -177.6(13) . . . . ?
C34 C21 C22 C23 -175.6(13) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C24 -178.8(14) . . . . ?
C27 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C21 C22 C27 C28 1(2) . . . . ?
C23 C22 C27 C28 179.5(13) . . . . ?
C21 C22 C27 C26 178.3(13) . . . . ?
C23 C22 C27 C26 -3(2) . . . . ?
C25 C26 C27 C22 2(2) . . . . ?
C25 C26 C27 C28 -179.7(14) . . . . ?
C22 C27 C28 C29 -2(2) . . . . ?
C26 C27 C28 C29 -179.6(14) . . . . ?
C27 C28 C29 C30 -179.4(14) . . . . ?
C27 C28 C29 C34 -1(2) . . . . ?
C28 C29 C30 C31 -178.4(15) . . . . ?
C34 C29 C30 C31 3(2) . . . . ?
C29 C30 C31 C32 -4(3) . . . . ?
C30 C31 C32 C33 4(3) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C22 C21 C34 C29 -6(2) . . . . ?
C20 C21 C34 C29 175.1(13) . . . . ?
C22 C21 C34 C33 178.7(13) . . . . ?
C20 C21 C34 C33 0(2) . . . . ?
C28 C29 C34 C21 4(2) . . . . ?
C30 C29 C34 C21 -176.7(14) . . . . ?
C28 C29 C34 C33 -179.8(13) . . . . ?
C30 C29 C34 C33 -1(2) . . . . ?
C32 C33 C34 C21 176.2(14) . . . . ?
C32 C33 C34 C29 1(2) . . . . ?
N4 C39 C40 C41 -1(2) . . . . ?
C39 C40 C41 O7 176.1(13) . . . . ?
C39 C40 C41 C42 -3.0(19) . . . . ?
O7 C41 C42 C43 -176.7(14) . . . . ?
C40 C41 C42 C43 2(2) . . . . ?
C41 C42 C43 N4 2(2) . . . . ?
N5 C44 C45 C46 4(3) . . . . ?
C44 C45 C46 O8 -178.8(18) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
O8 C46 C47 C48 174.8(16) . . . . ?
C45 C46 C47 C48 -4(2) . . . . ?
C46 C47 C48 N5 5(3) . . . . ?
C42 C43 N4 C39 -6(2) . . . . ?
C40 C39 N4 C43 5(2) . . . . ?
C47 C48 N5 C44 0(3) . . . . ?
C45 C44 N5 C48 -4(3) . . . . ?
O3 P1 O1 Dy1 99.2(15) . . . . ?
O2 P1 O1 Dy1 -142.3(13) . . . . ?
C1 P1 O1 Dy1 -24.5(17) . . . . ?
C17 C16 O2 P1 142.7(17) . . . . ?
O1 P1 O2 C16 -53.0(14) . . . . ?
O3 P1 O2 C16 69.3(14) . . . . ?
C1 P1 O2 C16 -177.3(13) . . . . ?
C19 C18 O3 P1 -168.5(19) . . . . ?
O1 P1 O3 C18 4(2) . . . . ?
O2 P1 O3 C18 -116.7(19) . . . . ?
C1 P1 O3 C18 132.0(19) . . . . ?
O6 P2 O4 Dy1 32(2) . . . . ?
O5 P2 O4 Dy1 152.8(19) . . . . ?
C20 P2 O4 Dy1 -86(2) . . . . ?
C36 C35 O5 P2 -168.1(15) . . . . ?
O4 P2 O5 C35 -152.4(12) . . . . ?
O6 P2 O5 C35 -27.4(13) . . . . ?
C20 P2 O5 C35 84.7(13) . . . . ?
C38 C37 O6 P2 170.4(14) . . . . ?
O4 P2 O6 C37 38.3(15) . . . . ?
O5 P2 O6 C37 -83.2(14) . . . . ?
C20 P2 O6 C37 160.8(13) . . . . ?
C42 C41 O7 Dy1 -45(2) . . . . ?
C40 C41 O7 Dy1 136.0(13) . . . . ?
C47 C46 O8 Dy1 145.3(16) . . . . ?
C45 C46 O8 Dy1 -36(3) . . . . ?
