#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:58:12 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559656.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_1559656
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        1RT
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-19 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.081(4)
_cell_length_b                   24.946(8)
_cell_length_c                   11.246(4)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.058
_cell_measurement_theta_min      2.2725
_cell_volume                     2697.8(17)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24432
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_min         2.270
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_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          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0456
_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)+(0.0564P)²+2.3307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5000
_reflns_number_total             6050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04851h2.cif
_cod_data_source_block           1RT
_cod_depositor_comments
;Adding full bibliography for 1559656--1559657.cif.

 Adding full bibliography for 1559656--1559657.cif.
;
_cod_original_cell_volume        2697.7(15)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1559656
_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   0.698
_shelx_estimated_absorpt_t_max   0.882
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.39949(3) 0.250000 0.32755(2) 0.05724(12) Uani 1 2 d S T P . .
S1 S 0.05797(16) 0.16146(6) -0.04883(13) 0.0897(4) Uani 1 1 d . U . . .
P1 P 0.50464(18) 0.39298(6) 0.35591(14) 0.0911(5) Uani 1 1 d . . . . .
C1 C 0.4892(6) 0.4105(2) 0.1983(5) 0.0839(14) Uani 1 1 d . . . . .
H1A H 0.523722 0.380743 0.160463 0.101 Uiso 1 1 calc R U . . .
H1B H 0.391285 0.414686 0.153612 0.101 Uiso 1 1 calc R U . . .
C2 C 0.5647(5) 0.4610(2) 0.1797(4) 0.0712(12) Uani 1 1 d . . . . .
C3 C 0.4946(5) 0.5108(2) 0.1630(4) 0.0723(12) Uani 1 1 d . . . . .
C4 C 0.3543(6) 0.5174(3) 0.1650(5) 0.0912(16) Uani 1 1 d . . . . .
H4A H 0.305695 0.487411 0.178098 0.109 Uiso 1 1 calc R U . . .
C5 C 0.2905(8) 0.5648(3) 0.1487(7) 0.111(2) Uani 1 1 d . . . . .
H5A H 0.198210 0.566898 0.148069 0.133 Uiso 1 1 calc R U . . .
C6 C 0.3584(10) 0.6105(3) 0.1328(8) 0.129(3) Uani 1 1 d . . . . .
H6A H 0.313066 0.643377 0.125305 0.154 Uiso 1 1 calc R U . . .
C7 C 0.4910(9) 0.6084(3) 0.1278(6) 0.107(2) Uani 1 1 d . . . . .
H7A H 0.535183 0.639561 0.114694 0.129 Uiso 1 1 calc R U . . .
C8 C 0.5638(6) 0.5579(2) 0.1428(5) 0.0810(14) Uani 1 1 d . . . . .
C9 C 0.6988(7) 0.5541(2) 0.1391(5) 0.0899(16) Uani 1 1 d . . . . .
H9A H 0.743924 0.585080 0.126017 0.108 Uiso 1 1 calc R U . . .
C10 C 0.7705(6) 0.5053(3) 0.1545(5) 0.0837(14) Uani 1 1 d . . . . .
C11 C 0.9084(7) 0.5021(4) 0.1466(7) 0.112(2) Uani 1 1 d . . . . .
H11A H 0.951589 0.532827 0.129531 0.134 Uiso 1 1 calc R U . . .
C12 C 0.9767(8) 0.4556(5) 0.1635(8) 0.131(3) Uani 1 1 d . . . . .
H12A H 1.067151 0.454374 0.158746 0.158 Uiso 1 1 calc R U . . .
C13 C 0.9126(9) 0.4079(4) 0.1885(7) 0.126(3) Uani 1 1 d . . . . .
H13A H 0.961945 0.375828 0.200986 0.151 Uiso 1 1 calc R U . . .
C14 C 0.7811(7) 0.4088(2) 0.1943(6) 0.0947(17) Uani 1 1 d . . . . .
H14A H 0.740093 0.377142 0.209497 0.114 Uiso 1 1 calc R U . . .
C15 C 0.7038(6) 0.4575(2) 0.1776(5) 0.0764(13) Uani 1 1 d . . . . .
C16 C 0.3814(10) 0.4326(5) 0.5150(8) 0.161(4) Uani 1 1 d D . . . .
H16A H 0.411387 0.398533 0.555783 0.193 Uiso 1 1 calc R U . . .
H16B H 0.434601 0.460834 0.567247 0.193 Uiso 1 1 calc R U . . .
C17 C 0.2397(10) 0.4400(6) 0.4997(10) 0.201(5) Uani 1 1 d D . . . .
H17A H 0.225542 0.444237 0.579869 0.302 Uiso 1 1 calc R U . . .
H17B H 0.188588 0.409440 0.458237 0.302 Uiso 1 1 calc R U . . .
H17C H 0.207749 0.471577 0.450495 0.302 Uiso 1 1 calc R U . . .
C18 C 0.7414(8) 0.3827(4) 0.5333(9) 0.165(4) Uani 1 1 d D . . . .
H18A H 0.744667 0.345041 0.513131 0.198 Uiso 1 1 calc R U . . .
H18B H 0.702192 0.385360 0.602001 0.198 Uiso 1 1 calc R U . . .
C19 C 0.8797(9) 0.4030(5) 0.5732(10) 0.204(5) Uani 1 1 d D . . . .
H19A H 0.931990 0.384543 0.647318 0.306 Uiso 1 1 calc R U . . .
H19B H 0.877708 0.440651 0.590442 0.306 Uiso 1 1 calc R U . . .
H19C H 0.922751 0.397559 0.508688 0.306 Uiso 1 1 calc R U . . .
C20 C 0.1681(5) 0.17948(19) 0.0800(5) 0.0707(11) Uani 1 1 d . U . . .
S2 S 0.7577(14) 0.250000 0.7631(11) 0.114(4) Uani 0.42(2) 2 d DS TU P A 1
C21 C 0.648(7) 0.250000 0.625(6) 0.088(6) Uani 0.42(2) 2 d DS TU P A 1
S2' S 0.8090(10) 0.250000 0.7142(11) 0.126(3) Uani 0.58(2) 2 d DS TU P A 2
C21' C 0.656(5) 0.250000 0.616(5) 0.086(5) Uani 0.58(2) 2 d DS TU P A 2
N1 N 0.2402(5) 0.1931(2) 0.1738(5) 0.1108(17) Uani 1 1 d . U . . .
N2 N 0.5558(8) 0.250000 0.5361(6) 0.096(2) Uani 1 2 d DS T P A .
O1 O 0.4726(5) 0.33742(16) 0.3745(4) 0.1222(17) Uani 1 1 d . . . . .
O2 O 0.4063(7) 0.4334(2) 0.3952(4) 0.1328(18) Uani 1 1 d . . . . .
O3 O 0.6540(5) 0.4088(2) 0.4311(4) 0.1311(19) Uani 1 1 d . . . . .
O4 O 0.5424(10) 0.250000 0.2080(12) 0.119(3) Uani 0.554(8) 2 d DS TU P B 1
C22 C 0.6682(9) 0.250000 0.2020(9) 0.104(3) Uani 0.554(8) 2 d DS TU P B 1
C23 C 0.7782(10) 0.250000 0.3090(9) 0.121(3) Uani 0.554(8) 2 d DS TU P B 1
H23A H 0.762227 0.250000 0.386220 0.146 Uiso 0.554(8) 2 calc R U P B 1
C24 C 0.9093(10) 0.250000 0.3025(12) 0.133(3) Uani 0.554(8) 2 d DS TU P B 1
H24A H 0.983755 0.250000 0.375258 0.159 Uiso 0.554(8) 2 calc R U P B 1
N3 N 0.9331(11) 0.250000 0.1907(13) 0.125(3) Uani 0.554(8) 2 d DS TU P B 1
H3N H 1.017214 0.250000 0.187437 0.150 Uiso 0.554(8) 2 calc R U P B 1
C25 C 0.8268(13) 0.250000 0.0839(12) 0.116(3) Uani 0.554(8) 2 d DS TU P B 1
H25A H 0.844163 0.250000 0.007257 0.139 Uiso 0.554(8) 2 calc R U P B 1
C26 C 0.6932(12) 0.250000 0.0895(10) 0.113(3) Uani 0.554(8) 2 d DS TU P B 1
H26A H 0.619177 0.250000 0.016402 0.136 Uiso 0.554(8) 2 calc R U P B 1
O4' O 0.5706(14) 0.250000 0.2453(14) 0.123(3) Uani 0.446(8) 2 d DS TU P B 2
C22' C 0.6444(12) 0.250000 0.1688(12) 0.111(3) Uani 0.446(8) 2 d DS TU P B 2
C23' C 0.7844(11) 0.250000 0.2100(14) 0.117(3) Uani 0.446(8) 2 d DS TU P B 2
H23B H 0.829973 0.250000 0.295240 0.141 Uiso 0.446(8) 2 calc R U P B 2
C24' C 0.8597(14) 0.250000 0.1276(16) 0.121(3) Uani 0.446(8) 2 d DS TU P B 2
H24B H 0.956353 0.250000 0.156021 0.145 Uiso 0.446(8) 2 calc R U P B 2
N3' N 0.7920(17) 0.250000 0.0041(16) 0.128(4) Uani 0.446(8) 2 d DS TU P B 2
H3N' H 0.839081 0.250000 -0.048247 0.153 Uiso 0.446(8) 2 calc R U P B 2
C26' C 0.5792(15) 0.250000 0.0439(12) 0.113(3) Uani 0.446(8) 2 d DS TU P B 2
H26B H 0.482558 0.250000 0.014881 0.135 Uiso 0.446(8) 2 calc R U P B 2
C25' C 0.6527(18) 0.250000 -0.0383(14) 0.148(11) Uani 0.446(8) 2 d DS T P B 2
H25B H 0.607296 0.250000 -0.123561 0.178 Uiso 0.446(8) 2 calc R U P B 2
O5 O 0.2437(6) 0.2515(7) 0.4297(6) 0.115(2) Uani 0.5 1 d D U P B -1
C27 C 0.2141(6) 0.2512(5) 0.5335(6) 0.113(3) Uani 0.5 1 d D U P B -1
C28 C 0.2571(10) 0.2124(5) 0.6184(8) 0.143(4) Uani 0.5 1 d D U P B -1
H28A H 0.310781 0.184511 0.602632 0.172 Uiso 0.5 1 calc R U P B -1
C29 C 0.2248(13) 0.2126(6) 0.7255(10) 0.165(4) Uani 0.5 1 d D U P B -1
H29A H 0.254466 0.185114 0.783183 0.198 Uiso 0.5 1 calc R U P B -1
N4 N 0.1494(11) 0.2529(7) 0.7479(8) 0.179(4) Uani 0.5 1 d D U P B -1
H4N H 0.129273 0.253632 0.816932 0.214 Uiso 0.5 1 calc R U P B -1
C30 C 0.1046(13) 0.2921(6) 0.6655(10) 0.183(5) Uani 0.5 1 d D U P B -1
H30A H 0.051380 0.319928 0.682384 0.220 Uiso 0.5 1 calc R U P B -1
C31 C 0.1363(11) 0.2914(5) 0.5585(9) 0.160(4) Uani 0.5 1 d D U P B -1
H31A H 0.104748 0.318757 0.500692 0.191 Uiso 0.5 1 calc R U P B -1
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'
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'
Dy Dy -0.1892 4.4098 '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
O5 Dy1 O4 174.9(3) . . ?
O4' Dy1 O1 81.9(2) . . ?
O5 Dy1 O1 95.3(5) . . ?
O4 Dy1 O1 85.35(18) . . ?
O4' Dy1 O1 81.9(2) . 4_565 ?
O5 Dy1 O1 97.2(4) . 4_565 ?
O4 Dy1 O1 85.35(17) . 4_565 ?
O1 Dy1 O1 141.2(2) . 4_565 ?
O4' Dy1 N2 92.5(5) . . ?
O5 Dy1 N2 81.5(3) . . ?
O4 Dy1 N2 103.5(4) . . ?
O1 Dy1 N2 72.91(11) . . ?
O1 Dy1 N2 72.92(11) 4_565 . ?
O5 Dy1 N1 86.5(3) . 4_565 ?
O4 Dy1 N1 88.8(3) . 4_565 ?
O1 Dy1 N1 73.08(16) . 4_565 ?
O1 Dy1 N1 144.10(17) 4_565 4_565 ?
N2 Dy1 N1 142.56(15) . 4_565 ?
O4' Dy1 N1 97.8(4) . . ?
O5 Dy1 N1 87.6(4) . . ?
O4 Dy1 N1 88.8(3) . . ?
O1 Dy1 N1 144.10(17) . . ?
O1 Dy1 N1 73.08(17) 4_565 . ?
N2 Dy1 N1 142.56(15) . . ?
N1 Dy1 N1 71.4(3) 4_565 . ?
O1 P1 O3 112.9(3) . . ?
O1 P1 O2 112.7(3) . . ?
O3 P1 O2 106.1(3) . . ?
O1 P1 C1 114.8(3) . . ?
O3 P1 C1 105.1(3) . . ?
O2 P1 C1 104.4(3) . . ?
C2 C1 P1 116.2(4) . . ?
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 . . ?
C15 C2 C3 120.7(5) . . ?
C15 C2 C1 119.5(5) . . ?
C3 C2 C1 119.7(5) . . ?
C2 C3 C8 119.9(5) . . ?
C2 C3 C4 123.8(5) . . ?
C8 C3 C4 116.4(5) . . ?
C5 C4 C3 122.5(7) . . ?
C5 C4 H4A 118.7 . . ?
C3 C4 H4A 118.7 . . ?
C4 C5 C6 121.2(7) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C7 C6 C5 120.7(7) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C8 120.2(7) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C3 119.1(5) . . ?
C9 C8 C7 121.9(6) . . ?
C3 C8 C7 118.9(6) . . ?
C8 C9 C10 122.3(5) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C9 C10 C11 121.4(6) . . ?
C9 C10 C15 119.6(5) . . ?
C11 C10 C15 119.0(6) . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 120.7(7) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 121.0(7) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C2 C15 C14 123.8(5) . . ?
C2 C15 C10 118.4(5) . . ?
C14 C15 C10 117.8(5) . . ?
C17 C16 O2 110.0(9) . . ?
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 114.4(8) . . ?
O3 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
O3 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
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 . . ?
N1 C20 S1 176.1(5) . . ?
N2 C21 S2 170(10) . . ?
N2 C21' S2' 172(7) . . ?
C20 N1 Dy1 159.1(5) . . ?
C21' N2 Dy1 160(4) . . ?
C21 N2 Dy1 168(6) . . ?
P1 O1 Dy1 159.5(3) . . ?
C16 O2 P1 123.9(5) . . ?
C18 O3 P1 127.5(5) . . ?
C22 O4 Dy1 148.1(7) . . ?
O4 C22 C26 120.5(6) . . ?
O4 C22 C23 120.2(6) . . ?
C26 C22 C23 119.3(5) . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 N3 120.2(5) . . ?
C23 C24 H24A 119.9 . . ?
N3 C24 H24A 119.9 . . ?
C25 N3 C24 120.9(5) . . ?
C25 N3 H3N 119.5 . . ?
C24 N3 H3N 119.5 . . ?
N3 C25 C26 119.3(6) . . ?
N3 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C22 C26 C25 120.1(6) . . ?
C22 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C22' O4' Dy1 164.5(9) . . ?
O4' C22' C23' 121.5(7) . . ?
O4' C22' C26' 119.3(6) . . ?
C23' C22' C26' 119.1(6) . . ?
C22' C23' C24' 120.4(5) . . ?
C22' C23' H23B 119.8 . . ?
C24' C23' H23B 119.8 . . ?
N3' C24' C23' 119.1(5) . . ?
N3' C24' H24B 120.4 . . ?
C23' C24' H24B 120.4 . . ?
C25' N3' C24' 121.2(5) . . ?
C25' N3' H3N' 119.4 . . ?
C24' N3' H3N' 119.4 . . ?
C25' C26' C22' 120.9(7) . . ?
C25' C26' H26B 119.5 . . ?
C22' C26' H26B 119.5 . . ?
N3' C25' C26' 119.3(6) . . ?
N3' C25' H25B 120.4 . . ?
C26' C25' H25B 120.4 . . ?
C27 O5 Dy1 150.0(4) . . ?
O5 C27 C28 122.5(6) . . ?
O5 C27 C31 119.4(6) . . ?
C28 C27 C31 118.2(5) . . ?
C27 C28 C29 121.6(6) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
N4 C29 C28 118.8(5) . . ?
N4 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
C29 N4 C30 121.3(5) . . ?
C29 N4 H4N 119.4 . . ?
C30 N4 H4N 119.4 . . ?
N4 C30 C31 119.6(5) . . ?
N4 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C30 C31 C27 120.5(5) . . ?
C30 C31 H31A 119.7 . . ?
C27 C31 H31A 119.7 . . ?
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 O4' 2.188(10) . ?
Dy1 O5 2.207(5) . ?
Dy1 O4 2.246(9) . ?
Dy1 O1 2.312(4) . ?
Dy1 O1 2.312(4) 4_565 ?
Dy1 N2 2.402(6) . ?
Dy1 N1 2.433(5) 4_565 ?
Dy1 N1 2.433(5) . ?
S1 C20 1.602(5) . ?
P1 O1 1.452(4) . ?
P1 O3 1.541(5) . ?
P1 O2 1.567(6) . ?
P1 C1 1.786(6) . ?
C1 C2 1.518(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C15 1.411(7) . ?
C2 C3 1.416(7) . ?
C3 C8 1.419(7) . ?
C3 C4 1.430(7) . ?
C4 C5 1.332(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.368(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.356(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.441(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.377(8) . ?
C9 C10 1.400(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.421(8) . ?
C10 C15 1.432(8) . ?
C11 C12 1.332(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.422(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.348(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.425(8) . ?
C14 H14A 0.9300 . ?
C16 C17 1.399(8) . ?
C16 O2 1.442(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O3 1.384(9) . ?
C18 C19 1.423(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N1 1.139(6) . ?
S2 C21 1.62(2) . ?
C21 N2 1.139(11) . ?
S2' C21' 1.61(2) . ?
C21' N2 1.129(12) . ?
O4 C22 1.291(9) . ?
C22 C26 1.361(8) . ?
C22 C23 1.370(4) . ?
C23 C24 1.345(8) . ?
C23 H23A 0.9300 . ?
C24 N3 1.348(8) . ?
C24 H24A 0.9300 . ?
N3 C25 1.348(8) . ?
N3 H3N 0.8600 . ?
C25 C26 1.367(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
O4' C22' 1.295(10) . ?
C22' C23' 1.347(9) . ?
C22' C26' 1.360(9) . ?
C23' C24' 1.362(10) . ?
C23' H23B 0.9300 . ?
C24' N3' 1.352(10) . ?
C24' H24B 0.9300 . ?
N3' C25' 1.340(10) . ?
N3' H3N' 0.8600 . ?
C26' C25' 1.347(10) . ?
C26' H26B 0.9300 . ?
C25' H25B 0.9300 . ?
O5 C27 1.289(8) . ?
C27 C28 1.338(7) . ?
C27 C31 1.353(7) . ?
C28 C29 1.339(8) . ?
C28 H28A 0.9300 . ?
C29 N4 1.328(8) . ?
C29 H29A 0.9300 . ?
N4 C30 1.330(8) . ?
N4 H4N 0.8600 . ?
C30 C31 1.335(8) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
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 -160.7(4) . . . . ?
O3 P1 C1 C2 -36.0(5) . . . . ?
O2 P1 C1 C2 75.4(5) . . . . ?
P1 C1 C2 C15 89.4(6) . . . . ?
P1 C1 C2 C3 -91.3(5) . . . . ?
C15 C2 C3 C8 0.6(7) . . . . ?
C1 C2 C3 C8 -178.6(4) . . . . ?
C15 C2 C3 C4 -179.5(5) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C2 C3 C4 C5 -179.8(6) . . . . ?
C8 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 C6 -2.0(11) . . . . ?
C4 C5 C6 C7 2.9(12) . . . . ?
C5 C6 C7 C8 -1.8(12) . . . . ?
C2 C3 C8 C9 0.3(7) . . . . ?
C4 C3 C8 C9 -179.6(5) . . . . ?
C2 C3 C8 C7 -179.1(5) . . . . ?
C4 C3 C8 C7 1.0(7) . . . . ?
C6 C7 C8 C9 -179.6(7) . . . . ?
C6 C7 C8 C3 -0.2(9) . . . . ?
C3 C8 C9 C10 0.1(8) . . . . ?
C7 C8 C9 C10 179.5(5) . . . . ?
C8 C9 C10 C11 178.1(6) . . . . ?
C8 C9 C10 C15 -1.4(8) . . . . ?
C9 C10 C11 C12 178.9(7) . . . . ?
C15 C10 C11 C12 -1.6(10) . . . . ?
C10 C11 C12 C13 0.6(12) . . . . ?
C11 C12 C13 C14 0.7(12) . . . . ?
C12 C13 C14 C15 -1.0(11) . . . . ?
C3 C2 C15 C14 179.7(5) . . . . ?
C1 C2 C15 C14 -1.1(8) . . . . ?
C3 C2 C15 C10 -1.9(7) . . . . ?
C1 C2 C15 C10 177.3(4) . . . . ?
C13 C14 C15 C2 178.4(6) . . . . ?
C13 C14 C15 C10 0.0(9) . . . . ?
C9 C10 C15 C2 2.3(7) . . . . ?
C11 C10 C15 C2 -177.2(5) . . . . ?
C9 C10 C15 C14 -179.2(5) . . . . ?
C11 C10 C15 C14 1.3(8) . . . . ?
S2 C21 N2 Dy1 180.00(11) . . . . ?
O3 P1 O1 Dy1 -127.3(10) . . . . ?
O2 P1 O1 Dy1 112.6(10) . . . . ?
C1 P1 O1 Dy1 -6.8(12) . . . . ?
C17 C16 O2 P1 -136.9(9) . . . . ?
O1 P1 O2 C16 52.1(8) . . . . ?
O3 P1 O2 C16 -71.9(7) . . . . ?
C1 P1 O2 C16 177.3(7) . . . . ?
C19 C18 O3 P1 172.3(8) . . . . ?
O1 P1 O3 C18 -18.8(10) . . . . ?
O2 P1 O3 C18 105.1(9) . . . . ?
C1 P1 O3 C18 -144.6(8) . . . . ?
Dy1 O4 C22 C26 180.000(1) . . . . ?
Dy1 O4 C22 C23 0.000(2) . . . . ?
O4 C22 C23 C24 180.000(1) . . . . ?
C26 C22 C23 C24 0.000(1) . . . . ?
C22 C23 C24 N3 0.000(1) . . . . ?
C23 C24 N3 C25 0.000(1) . . . . ?
C24 N3 C25 C26 0.000(1) . . . . ?
O4 C22 C26 C25 180.000(1) . . . . ?
C23 C22 C26 C25 0.000(1) . . . . ?
N3 C25 C26 C22 0.000(1) . . . . ?
Dy1 O4' C22' C23' 180.000(3) . . . . ?
Dy1 O4' C22' C26' 0.000(3) . . . . ?
O4' C22' C23' C24' 180.000(1) . . . . ?
C26' C22' C23' C24' 0.000(1) . . . . ?
C22' C23' C24' N3' 0.000(2) . . . . ?
C23' C24' N3' C25' 0.000(1) . . . . ?
O4' C22' C26' C25' 180.000(1) . . . . ?
C23' C22' C26' C25' 0.000(1) . . . . ?
C24' N3' C25' C26' 0.000(1) . . . . ?
C22' C26' C25' N3' 0.000(1) . . . . ?
Dy1 O5 C27 C28 -56.3(18) . . . . ?
Dy1 O5 C27 C31 123.9(18) . . . . ?
O5 C27 C28 C29 -179.7(4) . . . . ?
C31 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 N4 -0.8(8) . . . . ?
C28 C29 N4 C30 0.9(10) . . . . ?
C29 N4 C30 C31 -0.5(11) . . . . ?
N4 C30 C31 C27 -0.2(10) . . . . ?
O5 C27 C31 C30 -179.8(5) . . . . ?
C28 C27 C31 C30 0.4(8) . . . . ?
