#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:43:50 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/44/1574465.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_1574465
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_moiety         'C50 H52 Dy N5 O11 P2 Se2'
_chemical_formula_sum            'C50 H52 Dy N5 O11 P2 Se2'
_chemical_formula_weight         1281.32
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-11-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-02-16 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.620(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.585(9)
_cell_length_b                   25.97(2)
_cell_length_c                   11.340(12)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.31
_cell_volume                     2606(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.1445
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22680
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.945
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0859
_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)+(0.0390P)²+12.7412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3469
_reflns_number_total             6120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01302j2.cif
_cod_data_source_block           y_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1574464--1574468.cif.'
_cod_database_code               1574465
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C18 \\sim O2-C16
 with sigma of 0.01
 C16-C17 \\sim C18-C19
 with sigma of 0.01
3. Rigid bond restraints
 N2, O10, O9, O11, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 P1, O1, O3, O2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14,
 C15, C18, C19, C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O8, C28, C29, C25, C26, C27, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O7, C23, C24, C20, C21, C22, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O3 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C28(0.5) H28(0.5) C29(0.5) H29(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5) N4(0.5) H4A(0.5)
6.a Riding coordinates:
 C28(H28), C29(H29), C26(H26), C27(H27), N4(H4A)
6.b Ternary CH refined with riding coordinates:
 C9(H9)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C18(H18A,H18B), C16(H16A,H16B)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C23(H23), C24(H24), C21(H21), C22(H22), N3(H3)
6.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.37812(8) 0.750000 0.74913(6) 0.0554(2) Uani 1 2 d S T P . .
Se1 Se 0.02451(19) 0.65471(6) 0.33228(14) 0.1183(6) Uani 1 1 d . . . . .
P1 P 0.4464(3) 0.60954(11) 0.7934(3) 0.0662(7) Uani 1 1 d . U . . .
C1 C 0.3858(11) 0.5889(4) 0.6309(9) 0.059(2) Uani 1 1 d . U . . .
H1A H 0.278925 0.581142 0.602914 0.071 Uiso 1 1 calc R U . . .
H1B H 0.393801 0.618653 0.582163 0.071 Uiso 1 1 calc R U . . .
C2 C 0.4583(11) 0.5432(4) 0.5872(9) 0.055(2) Uani 1 1 d . U . . .
C3 C 0.4386(11) 0.4923(4) 0.6444(8) 0.057(2) Uani 1 1 d . U . . .
C4 C 0.3276(12) 0.4829(4) 0.6919(10) 0.071(3) Uani 1 1 d . U . . .
H4 H 0.265860 0.509652 0.697414 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3083(14) 0.4339(5) 0.7311(11) 0.086(3) Uani 1 1 d . U . . .
H5 H 0.233124 0.427999 0.762336 0.104 Uiso 1 1 calc R U . . .
C6 C 0.3979(16) 0.3941(5) 0.7247(11) 0.092(4) Uani 1 1 d . U . . .
H6 H 0.383422 0.361423 0.751362 0.110 Uiso 1 1 calc R U . . .
C7 C 0.5094(15) 0.4022(4) 0.6789(10) 0.083(3) Uani 1 1 d . U . . .
H7 H 0.571943 0.375255 0.676031 0.099 Uiso 1 1 calc R U . . .
C8 C 0.5280(11) 0.4511(4) 0.6369(8) 0.061(2) Uani 1 1 d . U . . .
C9 C 0.6312(11) 0.4598(3) 0.5704(8) 0.058(2) Uani 1 1 d . U . . .
H9 H 0.707187 0.432374 0.596121 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7135(11) 0.5106(4) 0.6117(9) 0.061(2) Uani 1 1 d . U . . .
C11 C 0.8641(12) 0.5168(5) 0.6322(10) 0.075(3) Uani 1 1 d . U . . .
H11 H 0.921224 0.488310 0.628961 0.090 Uiso 1 1 calc R U . . .
C12 C 0.9309(13) 0.5647(5) 0.6574(11) 0.088(4) Uani 1 1 d . U . . .
H12 H 1.032641 0.568522 0.671878 0.106 Uiso 1 1 calc R U . . .
C13 C 0.8446(14) 0.6070(5) 0.6610(11) 0.084(3) Uani 1 1 d . U . . .
H13 H 0.888059 0.639577 0.676132 0.101 Uiso 1 1 calc R U . . .
C14 C 0.6941(12) 0.6010(4) 0.6421(9) 0.068(3) Uani 1 1 d . U . . .
H14 H 0.637492 0.629574 0.646057 0.082 Uiso 1 1 calc R U . . .
C15 C 0.6264(11) 0.5525(4) 0.6171(8) 0.057(2) Uani 1 1 d . U . . .
C18 C 0.3455(18) 0.5885(8) 0.9663(12) 0.144(4) Uani 1 1 d D U . . .
H18A H 0.332277 0.623911 0.986921 0.173 Uiso 1 1 calc R U . . .
H18B H 0.447854 0.578211 1.019335 0.173 Uiso 1 1 calc R U . . .
C19 C 0.243(2) 0.5570(9) 0.9951(15) 0.227(13) Uani 1 1 d D U . . .
H19A H 0.144695 0.572788 0.963131 0.340 Uiso 1 1 calc R U . . .
H19B H 0.276891 0.552829 1.086006 0.340 Uiso 1 1 calc R U . . .
H19C H 0.236830 0.523864 0.955793 0.340 Uiso 1 1 calc R U . . .
C16 C 0.7300(13) 0.6113(5) 0.9518(12) 0.101(4) Uani 1 1 d D U . . .
H16A H 0.714151 0.626243 1.024106 0.121 Uiso 1 1 calc R U . . .
H16B H 0.746442 0.639296 0.901926 0.121 Uiso 1 1 calc R U . . .
C17 C 0.8610(15) 0.5794(6) 0.9973(14) 0.134(6) Uani 1 1 d D U . . .
H17A H 0.851473 0.554768 1.056979 0.201 Uiso 1 1 calc R U . . .
H17B H 0.948944 0.600245 1.038853 0.201 Uiso 1 1 calc R U . . .
H17C H 0.870682 0.561535 0.926674 0.201 Uiso 1 1 calc R U . . .
C30 C 0.1297(14) 0.6810(4) 0.4821(12) 0.077(3) Uani 1 1 d . . . . .
C23 C 0.541(4) 0.750000 0.327(2) 0.139(9) Uani 1 2 d S TU P . .
H23 H 0.481082 0.750000 0.240010 0.167 Uiso 1 2 calc R U P . .
C24 C 0.479(2) 0.750000 0.4139(15) 0.096(5) Uani 1 2 d S TU P . .
H24 H 0.373824 0.750000 0.387365 0.115 Uiso 1 2 calc R U P . .
C20 C 0.5684(19) 0.750000 0.5433(14) 0.073(4) Uani 1 2 d S TU P . .
C21 C 0.722(2) 0.750000 0.577(2) 0.115(6) Uani 1 2 d S TU P . .
H21 H 0.785744 0.750000 0.662959 0.138 Uiso 1 2 calc R U P . .
C22 C 0.784(3) 0.750000 0.488(3) 0.154(10) Uani 1 2 d S TU P . .
H22 H 0.888307 0.750000 0.511240 0.184 Uiso 1 2 calc R U P . .
C28 C 0.000(4) 0.7680(15) 1.032(3) 0.103(10) Uani 0.5 1 d . U P . .
H28 H -0.079441 0.788674 1.040093 0.124 Uiso 0.5 1 d R U P . .
C29 C 0.045(3) 0.7793(11) 0.936(3) 0.106(8) Uani 0.5 1 d . U P . .
H29 H 0.004936 0.807401 0.875927 0.127 Uiso 0.5 1 d R U P . .
C25 C 0.1419(19) 0.750000 0.9037(15) 0.074(4) Uani 1 2 d S TU P . .
C26 C 0.197(4) 0.7928(11) 0.992(3) 0.122(11) Uani 0.5 1 d . U P . .
H26 H 0.231553 0.821047 0.954943 0.147 Uiso 0.5 1 d R U P . .
C27 C 0.142(4) 0.8054(12) 1.082(3) 0.132(11) Uani 0.5 1 d . U P . .
H27 H 0.177328 0.836866 1.129776 0.159 Uiso 0.5 1 d R U P . .
N1 N 0.1977(13) 0.6964(4) 0.5808(10) 0.106(4) Uani 1 1 d . . . . .
N4 N 0.058(3) 0.7687(15) 1.109(2) 0.120(14) Uani 0.5 1 d . U P . .
H4A H 0.043852 0.772824 1.182787 0.144 Uiso 0.5 1 d R U P . .
N3 N 0.690(4) 0.750000 0.366(3) 0.167(12) Uani 1 2 d S TU P . .
H3 H 0.729072 0.750000 0.308607 0.200 Uiso 1 2 calc R U P . .
N2 N 0.6201(15) 0.750000 1.0077(12) 0.069(3) Uani 1 2 d S TU P . .
O1 O 0.4539(9) 0.6662(3) 0.8068(7) 0.088(2) Uani 1 1 d . U . . .
O3 O 0.3263(9) 0.5855(4) 0.8369(8) 0.110(3) Uani 1 1 d D U . . .
O2 O 0.5987(8) 0.5835(3) 0.8753(7) 0.076(2) Uani 1 1 d D U . . .
O10 O 0.4870(12) 0.750000 0.9945(10) 0.080(3) Uani 1 2 d S TU P . .
O9 O 0.6488(12) 0.750000 0.9088(8) 0.072(3) Uani 1 2 d S TU P . .
O11 O 0.7240(14) 0.750000 1.1164(10) 0.115(5) Uani 1 2 d S TU P . .
O7 O 0.5130(14) 0.750000 0.6277(11) 0.111(4) Uani 1 2 d S TU P . .
O8 O 0.1853(13) 0.750000 0.8158(11) 0.105(4) Uani 1 2 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N1 Dy1 N1 69.0(5) 4_575 . ?
N1 Dy1 O10 135.5(3) 4_575 . ?
N1 Dy1 O10 135.5(3) . . ?
N1 Dy1 O9 141.1(3) 4_575 . ?
N1 Dy1 O9 141.1(3) . . ?
O1 Dy1 N1 143.6(3) . 4_575 ?
O1 Dy1 N1 74.8(3) . . ?
O1 Dy1 N1 143.6(3) 4_575 . ?
O1 Dy1 N1 74.8(3) 4_575 4_575 ?
O1 Dy1 O1 141.1(4) . 4_575 ?
O1 Dy1 O10 74.96(19) 4_575 . ?
O1 Dy1 O10 74.96(19) . . ?
O1 Dy1 O9 70.89(19) 4_575 . ?
O1 Dy1 O9 70.89(19) . . ?
O9 Dy1 O10 49.2(3) . . ?
O7 Dy1 N1 85.5(4) . 4_575 ?
O7 Dy1 N1 85.5(4) . . ?
O7 Dy1 O1 88.9(2) . . ?
O7 Dy1 O1 88.9(2) . 4_575 ?
O7 Dy1 O10 125.5(4) . . ?
O7 Dy1 O9 76.3(4) . . ?
O7 Dy1 O8 163.2(4) . . ?
O8 Dy1 N1 80.6(4) . 4_575 ?
O8 Dy1 N1 80.6(4) . . ?
O8 Dy1 O1 96.6(2) . . ?
O8 Dy1 O1 96.6(2) . 4_575 ?
O8 Dy1 O10 71.3(4) . . ?
O8 Dy1 O9 120.6(4) . . ?
O1 P1 C1 112.8(5) . . ?
O1 P1 O3 112.5(5) . . ?
O1 P1 O2 112.0(4) . . ?
O3 P1 C1 102.8(5) . . ?
O3 P1 O2 106.1(5) . . ?
O2 P1 C1 110.1(4) . . ?
P1 C1 H1A 106.5 . . ?
P1 C1 H1B 106.5 . . ?
H1A C1 H1B 106.5 . . ?
C2 C1 P1 123.5(7) . . ?
C2 C1 H1A 106.5 . . ?
C2 C1 H1B 106.5 . . ?
C1 C2 C9 105.8(7) . 3_666 ?
C3 C2 C1 112.7(8) . . ?
C3 C2 C9 108.7(7) . 3_666 ?
C3 C2 C15 109.6(8) . . ?
C15 C2 C1 111.8(8) . . ?
C15 C2 C9 108.1(7) . 3_666 ?
C4 C3 C2 124.0(9) . . ?
C4 C3 C8 118.0(10) . . ?
C8 C3 C2 117.6(9) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(11) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(11) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(11) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(12) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 C9 117.5(9) . . ?
C7 C8 C3 121.2(11) . . ?
C7 C8 C9 121.1(10) . . ?
C2 C9 H9 107.6 3_666 . ?
C8 C9 C2 111.8(8) . 3_666 ?
C8 C9 H9 107.6 . . ?
C8 C9 C10 110.4(8) . . ?
C10 C9 C2 111.6(8) . 3_666 ?
C10 C9 H9 107.6 . . ?
C11 C10 C9 122.7(9) . . ?
C11 C10 C15 120.5(10) . . ?
C15 C10 C9 116.5(9) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(11) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(11) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(11) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(11) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C2 117.8(9) . . ?
C10 C15 C14 118.5(10) . . ?
C14 C15 C2 123.6(9) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
O3 C18 H18A 109.1 . . ?
O3 C18 H18B 109.1 . . ?
O3 C18 C19 112.7(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
O2 C16 H16A 109.2 . . ?
O2 C16 H16B 109.2 . . ?
O2 C16 C17 112.0(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C30 Se1 177.8(12) . . ?
C24 C23 H23 120.4 . . ?
N3 C23 H23 120.4 . . ?
N3 C23 C24 119(2) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C20 120(2) . . ?
C20 C24 H24 119.8 . . ?
C21 C20 C24 117.2(16) . . ?
O7 C20 C24 122.1(17) . . ?
O7 C20 C21 120.7(17) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 122(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 121.1 . . ?
N3 C22 C21 118(3) . . ?
N3 C22 H22 121.1 . . ?
C28 C28 H28 123.7 4_575 . ?
C28 C28 C29 102.5(19) 4_575 . ?
C28 C28 C29 47.0(14) 4_575 4_575 ?
C28 C28 C27 127.6(19) 4_575 . ?
C28 C28 N4 41.2(15) 4_575 4_575 ?
C29 C28 H28 145.0 4_575 . ?
C29 C28 H28 117.9 . . ?
C29 C28 C29 55(2) . 4_575 ?
C29 C28 C27 70(2) . . ?
C27 C28 H28 103.2 . . ?
C27 C28 C29 105(2) . 4_575 ?
N4 C28 C28 91(5) . 4_575 ?
N4 C28 H28 96.6 . . ?
N4 C28 H28 120.0 4_575 . ?
N4 C28 C29 76(2) 4_575 4_575 ?
N4 C28 C29 116(5) . 4_575 ?
N4 C28 C29 124(5) . . ?
N4 C28 C29 122(3) 4_575 . ?
N4 C28 C27 59(4) . . ?
N4 C28 C27 97(3) 4_575 . ?
N4 C28 N4 50(5) . 4_575 ?
C28 C29 C28 30(3) . 4_575 ?
C28 C29 C29 78(2) . 4_575 ?
C28 C29 H29 144.3 4_575 . ?
C28 C29 H29 124.2 . . ?
C28 C29 C25 124(3) . . ?
C28 C29 C26 107(3) . . ?
C28 C29 C27 62(2) . . ?
C28 C29 N4 21.0(18) . . ?
C28 C29 N4 39.3(12) 4_575 . ?
C29 C29 C28 47.0(14) 4_575 4_575 ?
C29 C29 H29 138.8 4_575 . ?
C29 C29 C27 113.5(15) 4_575 . ?
C29 C29 N4 81.9(15) 4_575 . ?
C25 C29 C28 97.3(19) . 4_575 ?
C25 C29 C29 55.7(13) . 4_575 ?
C25 C29 H29 111.5 . . ?
C25 C29 C26 64.0(16) . . ?
C25 C29 C27 108(2) . . ?
C25 C29 N4 114(2) . . ?
C26 C29 C28 110(2) . 4_575 ?
C26 C29 C29 104.7(17) . 4_575 ?
C26 C29 H29 101.3 . . ?
C26 C29 C27 50.8(17) . . ?
C26 C29 N4 86(2) . . ?
C27 C29 C28 81.4(17) . 4_575 ?
C27 C29 H29 107.6 . . ?
C27 C29 N4 43.3(14) . . ?
N4 C29 H29 131.8 . . ?
C29 C25 C29 69(3) 4_575 . ?
C29 C25 C26 110.5(18) . 4_575 ?
C29 C25 C26 110.5(18) 4_575 . ?
C29 C25 C26 59.2(15) . . ?
C29 C25 C26 59.2(15) 4_575 4_575 ?
C26 C25 C26 100(3) . 4_575 ?
O8 C25 C29 134.7(15) . 4_575 ?
O8 C25 C29 134.7(15) . . ?
O8 C25 C26 114.6(14) . . ?
O8 C25 C26 114.6(14) . 4_575 ?
C29 C26 C25 56.8(17) . . ?
C29 C26 H26 117.8 . . ?
C25 C26 H26 112.1 . . ?
C27 C26 C29 76(2) . . ?
C27 C26 C25 124(3) . . ?
C27 C26 H26 116.3 . . ?
C28 C27 C29 48.5(16) . . ?
C28 C27 H27 141.4 . . ?
C29 C27 H27 145.9 . . ?
C26 C27 C28 97(3) . . ?
C26 C27 C29 52.7(18) . . ?
C26 C27 H27 118.3 . . ?
C26 C27 N4 116(3) . . ?
N4 C27 C28 31.8(16) . . ?
N4 C27 C29 78(2) . . ?
N4 C27 H27 124.8 . . ?
C30 N1 Dy1 159.5(12) . . ?
C28 N4 C28 48(5) . 4_575 ?
C28 N4 H28 79.7 4_575 . ?
C28 N4 H28 45.4 . . ?
C28 N4 C29 35(3) . . ?
C28 N4 C29 64.4(19) 4_575 . ?
C28 N4 C27 120(3) 4_575 . ?
C28 N4 C27 89(5) . . ?
C28 N4 N4 89(5) . 4_575 ?
C28 N4 H4A 123.4 4_575 . ?
C28 N4 H4A 134.5 . . ?
H28 N4 H4A 92.0 . . ?
C29 N4 H28 72.0 . . ?
C29 N4 H4A 161.4 . . ?
C27 N4 H28 97.5 . . ?
C27 N4 C29 58.7(19) . . ?
C27 N4 H4A 116.1 . . ?
N4 N4 C28 41.2(15) 4_575 4_575 ?
N4 N4 H28 112.6 4_575 . ?
N4 N4 C29 98.1(15) 4_575 . ?
N4 N4 C27 134.4(19) 4_575 . ?
N4 N4 H4A 96.8 4_575 . ?
C23 N3 C22 124(2) . . ?
C23 N3 H3 118.1 . . ?
C22 N3 H3 118.1 . . ?
O10 N2 O9 117.8(12) . . ?
O10 N2 O11 121.1(13) . . ?
O11 N2 O9 121.0(13) . . ?
P1 O1 Dy1 155.8(5) . . ?
C18 O3 P1 119.6(8) . . ?
C16 O2 P1 123.6(7) . . ?
N2 O10 Dy1 95.9(8) . . ?
N2 O9 Dy1 97.1(8) . . ?
C20 O7 Dy1 170.4(12) . . ?
C25 O8 Dy1 149.1(12) . . ?
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 N1 2.456(11) 4_575 ?
Dy1 N1 2.456(11) . ?
Dy1 O1 2.307(7) 4_575 ?
Dy1 O1 2.307(7) . ?
Dy1 O10 2.568(10) . ?
Dy1 O9 2.529(10) . ?
Dy1 O7 2.222(11) . ?
Dy1 O8 2.250(10) . ?
Se1 C30 1.747(13) . ?
P1 C1 1.788(9) . ?
P1 O1 1.479(8) . ?
P1 O3 1.548(8) . ?
P1 O2 1.551(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.549(12) . ?
C2 C3 1.517(13) . ?
C2 C9 1.660(12) 3_666 ?
C2 C15 1.532(13) . ?
C3 C4 1.387(13) . ?
C3 C8 1.394(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(14) . ?
C8 C9 1.475(14) . ?
C9 H9 0.9800 . ?
C9 C10 1.514(13) . ?
C10 C11 1.381(14) . ?
C10 C15 1.387(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.412(15) . ?
C18 O3 1.409(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.426(14) . ?
C16 O2 1.421(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C30 N1 1.130(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.34(3) . ?
C23 N3 1.32(3) . ?
C24 H24 0.9300 . ?
C24 C20 1.39(2) . ?
C20 C21 1.38(2) . ?
C20 O7 1.260(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.35(3) . ?
C22 H22 0.9300 . ?
C22 N3 1.33(4) . ?
C28 C28 0.94(8) 4_575 ?
C28 H28 0.9651 . ?
C28 C29 1.80(4) 4_575 ?
C28 C29 1.35(4) . ?
C28 C27 1.59(5) . ?
C28 N4 0.84(3) . ?
C28 N4 1.27(3) 4_575 ?
C29 C29 1.52(6) 4_575 ?
C29 H29 0.9693 . ?
C29 C25 1.35(3) . ?
C29 C26 1.39(4) . ?
C29 C27 1.70(4) . ?
C29 N4 1.94(3) . ?
C25 C26 1.45(3) . ?
C25 C26 1.45(3) 4_575 ?
C25 O8 1.219(16) . ?
C26 H26 0.9653 . ?
C26 C27 1.35(3) . ?
C27 H27 0.9692 . ?
C27 N4 1.36(4) . ?
N4 H28 1.3473 . ?
N4 N4 0.97(8) 4_575 ?
N4 H4A 0.9011 . ?
N3 H3 0.8600 . ?
N2 O10 1.226(15) . ?
N2 O9 1.254(14) . ?
N2 O11 1.252(15) . ?
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
P1 C1 C2 C3 63.2(11) . . . . ?
P1 C1 C2 C9 -178.3(7) . . . 3_666 ?
P1 C1 C2 C15 -60.8(11) . . . . ?
C1 P1 O1 Dy1 36.2(15) . . . . ?
C1 P1 O3 C18 172.8(12) . . . . ?
C1 P1 O2 C16 125.2(9) . . . . ?
C1 C2 C3 C4 21.5(13) . . . . ?
C1 C2 C3 C8 -165.2(8) . . . . ?
C1 C2 C15 C10 164.9(8) . . . . ?
C1 C2 C15 C14 -19.0(13) . . . . ?
C2 C3 C4 C5 173.7(9) . . . . ?
C2 C3 C8 C7 -175.4(9) . . . . ?
C2 C3 C8 C9 -1.8(12) . . . . ?
C2 C9 C10 C11 -94.6(11) 3_666 . . . ?
C2 C9 C10 C15 79.7(10) 3_666 . . . ?
C3 C2 C15 C10 39.2(11) . . . . ?
C3 C2 C15 C14 -144.6(9) . . . . ?
C3 C4 C5 C6 0.4(18) . . . . ?
C3 C8 C9 C2 -79.9(10) . . . 3_666 ?
C3 C8 C9 C10 44.9(11) . . . . ?
C4 C3 C8 C7 -1.7(14) . . . . ?
C4 C3 C8 C9 171.9(9) . . . . ?
C4 C5 C6 C7 0.0(19) . . . . ?
C5 C6 C7 C8 -1.3(19) . . . . ?
C6 C7 C8 C3 2.1(16) . . . . ?
C6 C7 C8 C9 -171.2(10) . . . . ?
C7 C8 C9 C2 93.7(11) . . . 3_666 ?
C7 C8 C9 C10 -141.5(10) . . . . ?
C8 C3 C4 C5 0.4(15) . . . . ?
C8 C9 C10 C11 140.4(10) . . . . ?
C8 C9 C10 C15 -45.3(11) . . . . ?
C9 C2 C3 C4 -95.4(10) 3_666 . . . ?
C9 C2 C3 C8 77.9(10) 3_666 . . . ?
C9 C2 C15 C10 -79.1(10) 3_666 . . . ?
C9 C2 C15 C14 97.1(10) 3_666 . . . ?
C9 C10 C11 C12 173.5(10) . . . . ?
C9 C10 C15 C2 2.7(13) . . . . ?
C9 C10 C15 C14 -173.6(8) . . . . ?
C10 C11 C12 C13 -0.6(17) . . . . ?
C11 C10 C15 C2 177.1(9) . . . . ?
C11 C10 C15 C14 0.8(14) . . . . ?
C11 C12 C13 C14 1.4(18) . . . . ?
C12 C13 C14 C15 -1.1(17) . . . . ?
C13 C14 C15 C2 -176.1(9) . . . . ?
C13 C14 C15 C10 0.0(15) . . . . ?
C15 C2 C3 C4 146.7(9) . . . . ?
C15 C2 C3 C8 -40.0(11) . . . . ?
C15 C10 C11 C12 -0.5(16) . . . . ?
C19 C18 O3 P1 -169.1(17) . . . . ?
C17 C16 O2 P1 -168.7(10) . . . . ?
C23 C24 C20 C21 0.000(8) . . . . ?
C23 C24 C20 O7 180.000(5) . . . . ?
C24 C23 N3 C22 0.000(10) . . . . ?
C24 C20 C21 C22 0.000(11) . . . . ?
C20 C21 C22 N3 0.000(13) . . . . ?
C21 C22 N3 C23 0.000(11) . . . . ?
C28 C28 C29 C29 0.00(4) 4_575 . . 4_575 ?
C28 C28 C29 C25 -32(3) 4_575 . . . ?
C28 C28 C29 C26 -102(2) 4_575 . . . ?
C28 C28 C29 C27 -125.8(18) 4_575 . . . ?
C28 C28 C29 N4 -100(7) 4_575 . . . ?
C28 C28 C27 C29 91(2) 4_575 . . . ?
C28 C28 C27 C26 67(3) 4_575 . . . ?
C28 C28 C27 N4 -64(4) 4_575 . . . ?
C28 C28 N4 C29 106(5) 4_575 . . . ?
C28 C28 N4 C27 134.4(18) 4_575 . . . ?
C28 C28 N4 N4 0.00(2) 4_575 . . 4_575 ?
C28 C29 C25 C29 23(2) 4_575 . . 4_575 ?
C28 C29 C25 C29 39(4) . . . 4_575 ?
C28 C29 C25 C26 -20(3) 4_575 . . 4_575 ?
C28 C29 C25 C26 -109(2) 4_575 . . . ?
C28 C29 C25 C26 -4(4) . . . 4_575 ?
C28 C29 C25 C26 -93(3) . . . . ?
C28 C29 C25 O8 172(2) . . . . ?
C28 C29 C25 O8 156(2) 4_575 . . . ?
C28 C29 C26 C25 88(2) 4_575 . . . ?
C28 C29 C26 C25 120(3) . . . . ?
C28 C29 C26 C27 -28(3) . . . . ?
C28 C29 C26 C27 -59(3) 4_575 . . . ?
C28 C29 C27 C28 -25(2) 4_575 . . . ?
C28 C29 C27 C26 125(3) 4_575 . . . ?
C28 C29 C27 C26 150(3) . . . . ?
C28 C29 C27 N4 -11(2) 4_575 . . . ?
C28 C29 C27 N4 13(3) . . . . ?
C28 C27 N4 C28 38(3) . . . 4_575 ?
C28 C27 N4 C29 19(4) . . . . ?
C28 C27 N4 N4 88(4) . . . 4_575 ?
C29 C28 C29 C28 0.00(5) 4_575 . . 4_575 ?
C29 C28 C29 C25 -32(3) 4_575 . . . ?
C29 C28 C29 C26 -102(2) 4_575 . . . ?
C29 C28 C29 C27 -125.8(18) 4_575 . . . ?
C29 C28 C29 N4 -100(7) 4_575 . . . ?
C29 C28 C27 C29 43.8(19) 4_575 . . . ?
C29 C28 C27 C26 -24(3) . . . . ?
C29 C28 C27 C26 20(3) 4_575 . . . ?
C29 C28 C27 N4 -111(5) 4_575 . . . ?
C29 C28 C27 N4 -155(5) . . . . ?
C29 C28 N4 C28 -42(3) 4_575 . . 4_575 ?
C29 C28 N4 C28 -106(5) . . . 4_575 ?
C29 C28 N4 C29 64(4) 4_575 . . . ?
C29 C28 N4 C27 29(6) . . . . ?
C29 C28 N4 C27 93(4) 4_575 . . . ?
C29 C28 N4 N4 -106(5) . . . 4_575 ?
C29 C28 N4 N4 -42(3) 4_575 . . 4_575 ?
C29 C29 C25 C26 -132.3(19) 4_575 . . . ?
C29 C29 C25 C26 -42.8(17) 4_575 . . 4_575 ?
C29 C29 C25 O8 132(3) 4_575 . . . ?
C29 C29 C26 C25 39.2(12) 4_575 . . . ?
C29 C29 C26 C27 -108.6(19) 4_575 . . . ?
C29 C29 C27 C28 -60(2) 4_575 . . . ?
C29 C29 C27 C26 90(2) 4_575 . . . ?
C29 C29 C27 N4 -47(2) 4_575 . . . ?
C29 C25 C26 C29 -47(3) 4_575 . . . ?
C29 C25 C26 C27 39(3) . . . . ?
C29 C25 C26 C27 -9(5) 4_575 . . . ?
C29 C25 O8 Dy1 128(2) . . . . ?
C29 C25 O8 Dy1 -128(2) 4_575 . . . ?
C29 C26 C27 C28 22(3) . . . . ?
C29 C26 C27 N4 49(4) . . . . ?
C29 C27 N4 C28 19(3) . . . 4_575 ?
C29 C27 N4 C28 -19(4) . . . . ?
C29 C27 N4 N4 69(3) . . . 4_575 ?
C25 C29 C26 C27 -148(3) . . . . ?
C25 C29 C27 C28 -120(3) . . . . ?
C25 C29 C27 C26 30(2) . . . . ?
C25 C29 C27 N4 -106(3) . . . . ?
C25 C26 C27 C28 -10(4) . . . . ?
C25 C26 C27 C29 -33(3) . . . . ?
C25 C26 C27 N4 16(6) . . . . ?
C26 C29 C25 C29 132.3(19) . . . 4_575 ?
C26 C29 C25 C26 90(3) . . . 4_575 ?
C26 C29 C25 O8 -95(3) . . . . ?
C26 C29 C27 C28 -150(3) . . . . ?
C26 C29 C27 N4 -137(3) . . . . ?
C26 C25 C26 C29 -108(2) 4_575 . . . ?
C26 C25 C26 C27 -69(4) 4_575 . . . ?
C26 C25 O8 Dy1 57.4(18) . . . . ?
C26 C25 O8 Dy1 -57.4(18) 4_575 . . . ?
C26 C27 N4 C28 -19(5) . . . 4_575 ?
C26 C27 N4 C28 -56(6) . . . . ?
C26 C27 N4 C29 -38(3) . . . . ?
C26 C27 N4 N4 31(5) . . . 4_575 ?
C27 C28 C29 C28 125.8(17) . . . 4_575 ?
C27 C28 C29 C29 125.8(18) . . . 4_575 ?
C27 C28 C29 C25 94(3) . . . . ?
C27 C28 C29 C26 24(3) . . . . ?
C27 C28 C29 N4 26(6) . . . . ?
C27 C28 N4 C28 -134.4(19) . . . 4_575 ?
C27 C28 N4 C29 -29(6) . . . . ?
C27 C28 N4 N4 -134.4(18) . . . 4_575 ?
C27 C29 C25 C29 107(2) . . . 4_575 ?
C27 C29 C25 C26 -26(2) . . . . ?
C27 C29 C25 C26 64(3) . . . 4_575 ?
C27 C29 C25 O8 -121(2) . . . . ?
C27 C29 C26 C25 148(3) . . . . ?
N4 C28 C29 C28 40(2) 4_575 . . 4_575 ?
N4 C28 C29 C28 100(7) . . . 4_575 ?
N4 C28 C29 C29 40(2) 4_575 . . 4_575 ?
N4 C28 C29 C29 100(7) . . . 4_575 ?
N4 C28 C29 C25 68(8) . . . . ?
N4 C28 C29 C25 7(5) 4_575 . . . ?
N4 C28 C29 C26 -2(8) . . . . ?
N4 C28 C29 C26 -62(4) 4_575 . . . ?
N4 C28 C29 C27 -26(6) . . . . ?
N4 C28 C29 C27 -86(3) 4_575 . . . ?
N4 C28 C29 N4 -60(7) 4_575 . . . ?
N4 C28 C27 C29 122(3) 4_575 . . . ?
N4 C28 C27 C29 155(5) . . . . ?
N4 C28 C27 C26 98(3) 4_575 . . . ?
N4 C28 C27 C26 131(5) . . . . ?
N4 C28 C27 N4 -33(4) 4_575 . . . ?
N4 C28 N4 C28 0.00(4) 4_575 . . 4_575 ?
N4 C28 N4 C29 106(5) 4_575 . . . ?
N4 C28 N4 C27 134.4(18) 4_575 . . . ?
N4 C29 C25 C29 60(3) . . . 4_575 ?
N4 C29 C25 C26 18(3) . . . 4_575 ?
N4 C29 C25 C26 -72(2) . . . . ?
N4 C29 C25 O8 -167.2(19) . . . . ?
N4 C29 C26 C25 119.6(19) . . . . ?
N4 C29 C26 C27 -28(2) . . . . ?
N4 C29 C27 C28 -13(3) . . . . ?
N4 C29 C27 C26 137(3) . . . . ?
N3 C23 C24 C20 0.000(8) . . . . ?
O1 P1 C1 C2 137.9(8) . . . . ?
O1 P1 O3 C18 -65.6(14) . . . . ?
O1 P1 O2 C16 -1.2(11) . . . . ?
O3 P1 C1 C2 -100.7(9) . . . . ?
O3 P1 O1 Dy1 -79.5(14) . . . . ?
O3 P1 O2 C16 -124.2(9) . . . . ?
O2 P1 C1 C2 12.0(10) . . . . ?
O2 P1 O1 Dy1 161.1(12) . . . . ?
O2 P1 O3 C18 57.2(13) . . . . ?
O10 N2 O9 Dy1 0.000(7) . . . . ?
O9 N2 O10 Dy1 0.000(6) . . . . ?
O11 N2 O10 Dy1 180.000(8) . . . . ?
O11 N2 O9 Dy1 180.000(8) . . . . ?
O7 C20 C21 C22 180.000(10) . . . . ?
O8 C25 C26 C29 129(2) . . . . ?
O8 C25 C26 C27 168(3) . . . . ?
