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#$Date: 2026-03-17 01:01:54 +0100 (Tue 17 de Mar de 2026) $
#$Revision: 305105 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720710.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_7720710
loop_
_publ_author_name
'Zhai, Zhi-Min'
'Bao, Song-Song'
'Xu, Yan'
'Qian, Teng'
'Zheng, Li-Min'
_publ_section_title
;
 Chiral inversion of macroscopic helical structures in coordination
 polymers induced by lanthanide ions †
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT03094C
_journal_year                    2026
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H39 N3 O9 P3 Dy, H2 O'
_chemical_formula_sum            'C27 H41 Dy N3 O10 P3'
_chemical_formula_weight         823.04
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2qdfh2
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-09 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.8029(5)
_cell_length_b                   15.8029(5)
_cell_length_c                   24.1268(9)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.519
_cell_measurement_theta_min      2,712
_cell_volume                     5218.0(3)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38192
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.711
_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2490
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         6.697
_refine_diff_density_min         -3.681
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details
;
 Flack x determined using 2676 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     323
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1324P)²+52.5112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5768
_reflns_number_total             6140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03094c2.cif
_cod_data_source_block           1
_cod_original_cell_volume        5218.0(4)
_cod_database_code               7720710
_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   0.495
_shelx_estimated_absorpt_t_max   0.767
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 1.01703(15) 0.02358(8) 0.0922(4) 0.0543(4) Uani 1 1 d . . . . .
P1 P 1.0009(6) 0.1929(5) 0.0348(4) 0.0686(17) Uani 1 1 d D . . . .
P2 P 0.8250(5) -0.0692(5) 0.1564(4) 0.0566(14) Uani 1 1 d . . . . .
P3 P 1.2000(5) 0.0569(7) 0.0010(4) 0.076(2) Uani 1 1 d D U . . .
C1 C 0.8793(13) 0.1734(19) 0.0253(13) 0.091(9) Uani 1 1 d D . . . .
H1A H 0.864436 0.205958 0.055698 0.110 Uiso 1 1 calc R U . . .
H1B H 0.876780 0.203965 -0.010028 0.110 Uiso 1 1 calc DR U . . .
C2 C 0.701(3) 0.056(3) 0.0300(14) 0.127(8) Uani 1 1 d D U . . .
H2 H 0.697633 0.073968 0.069231 0.152 Uiso 1 1 calc R U . . .
C3 C 0.635(3) -0.051(4) 0.028(2) 0.137(11) Uani 1 1 d . U . . .
H3A H 0.660103 -0.083248 0.051521 0.205 Uiso 1 1 calc R U . . .
H3B H 0.569818 -0.065987 0.041211 0.205 Uiso 1 1 calc R U . . .
H3C H 0.629388 -0.073587 -0.010347 0.205 Uiso 1 1 calc R U . . .
C4 C 0.6751(18) 0.117(2) -0.0029(11) 0.166(9) Uani 1 1 d DG U . . .
C5 C 0.610(3) 0.143(3) 0.0182(15) 0.241(18) Uani 1 1 d DG U . . .
H5 H 0.581899 0.121573 0.053888 0.289 Uiso 1 1 calc DR U . . .
C6 C 0.585(3) 0.202(3) -0.013(2) 0.27(2) Uani 1 1 d G U . . .
H6 H 0.539939 0.219672 0.001383 0.327 Uiso 1 1 calc R U . . .
C7 C 0.625(4) 0.234(3) -0.065(2) 0.29(2) Uani 1 1 d G U . . .
H7 H 0.608202 0.273484 -0.086599 0.347 Uiso 1 1 calc R U . . .
C8 C 0.691(3) 0.207(3) -0.0864(14) 0.248(19) Uani 1 1 d G U . . .
H8 H 0.718426 0.229198 -0.122078 0.297 Uiso 1 1 calc R U . . .
C9 C 0.7156(18) 0.149(3) -0.0552(10) 0.226(16) Uani 1 1 d DG U . . .
H9 H 0.760387 0.131100 -0.069574 0.272 Uiso 1 1 calc DR U . . .
C10 C 0.757(2) -0.198(2) 0.1608(10) 0.072(7) Uani 1 1 d . . . . .
H10A H 0.752512 -0.215555 0.200461 0.086 Uiso 1 1 calc R U . . .
H10B H 0.690032 -0.218839 0.147911 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7379(19) -0.3630(17) 0.1378(11) 0.092(6) Uani 1 1 d D U . . .
H11 H 0.747358 -0.373935 0.177590 0.111 Uiso 1 1 calc R U . . .
C12 C 0.780(3) -0.410(2) 0.1061(15) 0.106(9) Uani 1 1 d D U . . .
H12A H 0.850558 -0.378276 0.114110 0.160 Uiso 1 1 calc R U . . .
H12B H 0.748878 -0.479028 0.116174 0.160 Uiso 1 1 calc R U . . .
H12C H 0.770906 -0.403731 0.066468 0.160 Uiso 1 1 calc R U . . .
C13 C 0.6349(18) -0.3998(12) 0.1313(7) 0.106(7) Uani 1 1 d D U . . .
C14 C 0.571(2) -0.443(2) 0.1751(14) 0.151(12) Uani 1 1 d D U . . .
H14 H 0.595938 -0.447866 0.209870 0.181 Uiso 1 1 calc R U . . .
C15 C 0.471(2) -0.479(3) 0.1701(14) 0.179(14) Uani 1 1 d D U . . .
H15 H 0.428009 -0.508368 0.200579 0.215 Uiso 1 1 calc R U . . .
C16 C 0.436(3) -0.471(2) 0.1186(13) 0.165(14) Uani 1 1 d D U . . .
H16 H 0.368376 -0.494822 0.114199 0.198 Uiso 1 1 calc R U . . .
C17 C 0.497(2) -0.428(2) 0.0736(13) 0.145(12) Uani 1 1 d D U . . .
H17 H 0.472471 -0.423238 0.038684 0.174 Uiso 1 1 calc R U . . .
C18 C 0.596(2) -0.3936(19) 0.0814(11) 0.111(9) Uani 1 1 d D U . . .
H18 H 0.638876 -0.364071 0.050940 0.134 Uiso 1 1 calc R U . . .
C19 C 1.3118(16) 0.1623(15) -0.0218(15) 0.120(8) Uani 1 1 d D U . . .
H19A H 1.358492 0.187472 0.009474 0.144 Uiso 1 1 calc R U . . .
H19B H 1.341238 0.142338 -0.051610 0.144 Uiso 1 1 calc R U . . .
C20 C 1.381(3) 0.336(3) -0.050(2) 0.166(9) Uani 1 1 d D U . . .
H20 H 1.390485 0.356675 -0.010295 0.199 Uiso 1 1 calc R U . . .
C21 C 1.347(3) 0.404(3) -0.070(2) 0.188(14) Uani 1 1 d D U . . .
H21A H 1.278389 0.376882 -0.060360 0.281 Uiso 1 1 calc R U . . .
H21B H 1.386428 0.467757 -0.052539 0.281 Uiso 1 1 calc R U . . .
H21C H 1.354984 0.410658 -0.110392 0.281 Uiso 1 1 calc R U . . .
C22 C 1.482(3) 0.3682(18) -0.0621(13) 0.195(11) Uani 1 1 d D U . . .
C23 C 1.545(3) 0.372(4) -0.0214(19) 0.240(18) Uani 1 1 d D U . . .
H23 H 1.521182 0.353428 0.015293 0.288 Uiso 1 1 calc R U . . .
C24 C 1.643(4) 0.403(4) -0.032(2) 0.25(2) Uani 1 1 d D U . . .
H24 H 1.685030 0.404789 -0.003360 0.305 Uiso 1 1 calc R U . . .
C25 C 1.676(4) 0.431(4) -0.086(2) 0.28(2) Uani 1 1 d D U . . .
H25 H 1.742356 0.451929 -0.093833 0.338 Uiso 1 1 calc R U . . .
C26 C 1.616(4) 0.428(4) -0.128(2) 0.27(2) Uani 1 1 d D U . . .
H26 H 1.639901 0.448288 -0.165006 0.325 Uiso 1 1 calc R U . . .
C27 C 1.519(4) 0.396(4) -0.1153(17) 0.254(18) Uani 1 1 d D U . . .
H27 H 1.475708 0.392192 -0.144008 0.304 Uiso 1 1 calc R U . . .
N1 N 0.8055(18) 0.0707(19) 0.0243(11) 0.097(7) Uani 1 1 d D U . . .
H1C H 0.816536 0.039392 0.052619 0.116 Uiso 1 1 calc R U . . .
H1D H 0.809963 0.043704 -0.008075 0.116 Uiso 1 1 calc R U . . .
N2 N 0.7924(19) -0.2569(14) 0.1298(9) 0.075(5) Uani 1 1 d D U . . .
H2A H 0.791952 -0.244707 0.092964 0.090 Uiso 1 1 calc R U . . .
H2B H 0.855650 -0.234841 0.139610 0.090 Uiso 1 1 calc R U . . .
N3 N 1.296(3) 0.240(2) -0.0422(15) 0.126(7) Uani 1 1 d D U . . .
H3D H 1.255200 0.245682 -0.018284 0.152 Uiso 1 1 calc R U . . .
H3E H 1.264778 0.219884 -0.075308 0.152 Uiso 1 1 calc R U . . .
O1 O 1.0118(14) 0.1153(14) 0.0014(7) 0.075(5) Uani 1 1 d . . . . .
O2 O 1.0101(13) 0.1697(12) 0.0946(7) 0.067(4) Uani 1 1 d . . . . .
O3 O 1.069(2) 0.2990(16) 0.0210(13) 0.128(10) Uani 1 1 d . . . . .
O4 O 0.9266(12) -0.0349(12) 0.1797(7) 0.057(3) Uani 1 1 d . . . . .
O5 O 0.8431(13) -0.0435(12) 0.0949(7) 0.062(4) Uani 1 1 d . . . . .
O6 O 0.7643(12) -0.0377(14) 0.1870(7) 0.065(4) Uani 1 1 d . . . . .
O7 O 1.1666(13) 0.0881(16) 0.0499(7) 0.082(5) Uani 1 1 d . U . . .
O8 O 1.2126(15) -0.0223(17) 0.0130(8) 0.086(5) Uani 1 1 d . U . . .
O9 O 1.1389(12) 0.0347(16) -0.0502(7) 0.080(5) Uani 1 1 d . U . . .
O1W O 0.249(4) 0.315(4) 0.047(2) 0.211(18) Uani 1 1 d . U . . .
H1WA H 0.198814 0.265965 0.060055 0.316 Uiso 1 1 d R U . . .
H1WB H 0.239914 0.362446 0.039325 0.316 Uiso 1 1 d 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'
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'
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
O9 Dy1 O7 87.2(8) 5_665 . ?
O9 Dy1 O1 86.2(6) 5_665 5_665 ?
O7 Dy1 O1 81.3(6) . 5_665 ?
O9 Dy1 O4 78.3(6) 5_665 6_544 ?
O7 Dy1 O4 83.9(6) . 6_544 ?
O1 Dy1 O4 159.0(6) 5_665 6_544 ?
O9 Dy1 O2 163.0(6) 5_665 . ?
O7 Dy1 O2 96.8(8) . . ?
O1 Dy1 O2 78.1(6) 5_665 . ?
O4 Dy1 O2 118.5(6) 6_544 . ?
O9 Dy1 O5 103.0(7) 5_665 . ?
O7 Dy1 O5 155.0(5) . . ?
O1 Dy1 O5 121.6(6) 5_665 . ?
O4 Dy1 O5 76.2(5) 6_544 . ?
O2 Dy1 O5 80.1(6) . . ?
O9 Dy1 O4 75.4(6) 5_665 . ?
O7 Dy1 O4 145.7(6) . . ?
O1 Dy1 O4 68.4(6) 5_665 . ?
O4 Dy1 O4 120.0(5) 6_544 . ?
O2 Dy1 O4 92.5(6) . . ?
O5 Dy1 O4 59.2(5) . . ?
O9 Dy1 O1 139.3(5) 5_665 . ?
O7 Dy1 O1 72.3(6) . . ?
O1 Dy1 O1 123.3(6) 5_665 . ?
O4 Dy1 O1 65.0(5) 6_544 . ?
O2 Dy1 O1 57.2(5) . . ?
O5 Dy1 O1 85.6(5) . . ?
O4 Dy1 O1 138.1(6) . . ?
O3 P1 O2 112.3(13) . . ?
O3 P1 O1 117.8(16) . . ?
O2 P1 O1 104.0(10) . . ?
O3 P1 C1 105.5(15) . . ?
O2 P1 C1 107.6(12) . . ?
O1 P1 C1 109.2(12) . . ?
O6 P2 O4 116.2(9) . . ?
O6 P2 O5 117.5(10) . . ?
O4 P2 O5 103.8(10) . . ?
O6 P2 C10 103.6(13) . . ?
O4 P2 C10 108.3(12) . . ?
O5 P2 C10 106.8(10) . . ?
O8 P3 O7 111.8(12) . . ?
O8 P3 O9 109.0(13) . . ?
O7 P3 O9 116.2(11) . . ?
O8 P3 C19 112.3(13) . . ?
O7 P3 C19 106.6(15) . . ?
O9 P3 C19 100.5(14) . . ?
N1 C1 P1 112.7(17) . . ?
N1 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C4 C2 C3 117(3) . . ?
C4 C2 N1 119(2) . . ?
C3 C2 N1 106(3) . . ?
C4 C2 H2 104.4 . . ?
C3 C2 H2 104.4 . . ?
N1 C2 H2 104.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C2 119.9(6) . . ?
C9 C4 C2 120.1(6) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
N2 C10 P2 119(2) . . ?
N2 C10 H10A 107.6 . . ?
P2 C10 H10A 107.5 . . ?
N2 C10 H10B 107.5 . . ?
P2 C10 H10B 107.5 . . ?
H10A C10 H10B 107.0 . . ?
C12 C11 C13 117(2) . . ?
C12 C11 N2 111(2) . . ?
C13 C11 N2 110.3(18) . . ?
C12 C11 H11 105.8 . . ?
C13 C11 H11 105.8 . . ?
N2 C11 H11 105.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117(3) . . ?
C18 C13 C11 121.5(16) . . ?
C14 C13 C11 121.2(16) . . ?
C13 C14 C15 123(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 117(3) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C17 C16 C15 122(3) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 117(3) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C13 C18 C17 123(3) . . ?
C13 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N3 C19 P3 113(2) . . ?
N3 C19 H19A 109.1 . . ?
P3 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
P3 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C22 C20 N3 132(3) . . ?
C22 C20 C21 114(2) . . ?
N3 C20 C21 109(2) . . ?
C22 C20 H20 97.1 . . ?
N3 C20 H20 97.1 . . ?
C21 C20 H20 97.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 117(4) . . ?
C23 C22 C20 122(2) . . ?
C27 C22 C20 121(2) . . ?
C22 C23 C24 123(4) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 117(4) . . ?
C23 C24 H24 121.4 . . ?
C25 C24 H24 121.3 . . ?
C24 C25 C26 123(4) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 117(4) . . ?
C27 C26 H26 121.4 . . ?
C25 C26 H26 121.5 . . ?
C26 C27 C22 123(4) . . ?
C26 C27 H27 118.6 . . ?
C22 C27 H27 118.6 . . ?
C1 N1 C2 112(2) . . ?
C1 N1 H1C 109.3 . . ?
C2 N1 H1C 109.3 . . ?
C1 N1 H1D 109.3 . . ?
C2 N1 H1D 109.3 . . ?
H1C N1 H1D 108.0 . . ?
C11 N2 C10 117(2) . . ?
C11 N2 H2A 108.0 . . ?
C10 N2 H2A 108.0 . . ?
C11 N2 H2B 108.0 . . ?
C10 N2 H2B 108.0 . . ?
H2A N2 H2B 107.2 . . ?
C19 N3 C20 118(3) . . ?
C19 N3 H3D 107.8 . . ?
C20 N3 H3D 107.7 . . ?
C19 N3 H3E 107.8 . . ?
C20 N3 H3E 107.7 . . ?
H3D N3 H3E 107.1 . . ?
P1 O1 Dy1 156.1(12) . 6_544 ?
P1 O1 Dy1 92.8(8) . . ?
Dy1 O1 Dy1 108.3(7) 6_544 . ?
P1 O2 Dy1 105.6(7) . . ?
P2 O4 Dy1 146.2(9) . 5_665 ?
P2 O4 Dy1 97.4(8) . . ?
Dy1 O4 Dy1 114.9(6) 5_665 . ?
P2 O5 Dy1 99.5(8) . . ?
P3 O7 Dy1 132.0(11) . . ?
P3 O9 Dy1 138.0(10) . 6_544 ?
H1WA O1W H1WB 112.8 . . ?
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 O9 2.250(18) 5_665 ?
Dy1 O7 2.293(18) . ?
Dy1 O1 2.323(16) 5_665 ?
Dy1 O4 2.329(16) 6_544 ?
Dy1 O2 2.367(14) . ?
Dy1 O5 2.402(17) . ?
Dy1 O4 2.456(16) . ?
Dy1 O1 2.650(19) . ?
P1 O3 1.51(2) . ?
P1 O2 1.514(17) . ?
P1 O1 1.548(19) . ?
P1 C1 1.803(14) . ?
P2 O6 1.480(16) . ?
P2 O4 1.522(17) . ?
P2 O5 1.527(14) . ?
P2 C10 1.76(3) . ?
P3 O8 1.39(3) . ?
P3 O7 1.47(2) . ?
P3 O9 1.499(17) . ?
P3 C19 1.804(14) . ?
C1 N1 1.450(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.462(14) . ?
C2 C3 1.47(6) . ?
C2 N1 1.55(4) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N2 1.51(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.44(4) . ?
C11 C13 1.438(14) . ?
C11 N2 1.46(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.376(19) . ?
C13 C14 1.385(19) . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.38(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N3 1.446(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.43(2) . ?
C20 N3 1.46(3) . ?
C20 C21 1.49(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.383(13) . ?
C22 C27 1.389(18) . ?
C23 C24 1.388(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
O1W H1WA 0.8505 . ?
O1W H1WB 0.8497 . ?
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
N1 H1C O5 0.91 1.87 2.75(3) 164.5 . yes
N1 H1D O2 0.91 1.77 2.67(3) 169.6 6_544 yes
N2 H2A O6 0.91 1.76 2.66(3) 168.5 6_544 yes
N2 H2B O8 0.91 2.16 3.02(3) 158.0 5_665 yes
N3 H3D O1W 0.91 1.94 2.73(6) 144.2 1_655 yes
N3 H3E O8 0.91 1.94 2.82(4) 162.2 6_544 yes
O1W H1WA O7 0.85 2.61 3.15(5) 122.5 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
O3 P1 C1 N1 167(2) . . . . ?
O2 P1 C1 N1 -73(2) . . . . ?
O1 P1 C1 N1 39(2) . . . . ?
C3 C2 C4 C5 83(3) . . . . ?
N1 C2 C4 C5 -147(2) . . . . ?
C3 C2 C4 C9 -97(3) . . . . ?
N1 C2 C4 C9 33(2) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C2 C4 C5 C6 180.00(13) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C2 C4 C9 C8 180.00(13) . . . . ?
O6 P2 C10 N2 174.8(19) . . . . ?
O4 P2 C10 N2 -61(2) . . . . ?
O5 P2 C10 N2 50(2) . . . . ?
C12 C11 C13 C18 -64(2) . . . . ?
N2 C11 C13 C18 64.0(19) . . . . ?
C12 C11 C13 C14 116(2) . . . . ?
N2 C11 C13 C14 -115.9(19) . . . . ?
C18 C13 C14 C15 0.1(6) . . . . ?
C11 C13 C14 C15 180.0(4) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C15 C16 C17 C18 -0.1(13) . . . . ?
C14 C13 C18 C17 -0.2(9) . . . . ?
C11 C13 C18 C17 179.9(6) . . . . ?
C16 C17 C18 C13 0.2(12) . . . . ?
O8 P3 C19 N3 171(2) . . . . ?
O7 P3 C19 N3 -66(3) . . . . ?
O9 P3 C19 N3 55(3) . . . . ?
N3 C20 C22 C23 -78(5) . . . . ?
C21 C20 C22 C23 129(4) . . . . ?
N3 C20 C22 C27 101(5) . . . . ?
C21 C20 C22 C27 -51(4) . . . . ?
C27 C22 C23 C24 0.3(12) . . . . ?
C20 C22 C23 C24 179.9(9) . . . . ?
C22 C23 C24 C25 0.4(18) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C25 C26 C27 C22 1(2) . . . . ?
C23 C22 C27 C26 -1.2(19) . . . . ?
C20 C22 C27 C26 179.2(12) . . . . ?
P1 C1 N1 C2 167(2) . . . . ?
C4 C2 N1 C1 45(3) . . . . ?
C3 C2 N1 C1 180(3) . . . . ?
C12 C11 N2 C10 -179(3) . . . . ?
C13 C11 N2 C10 49(3) . . . . ?
P2 C10 N2 C11 175.6(19) . . . . ?
P3 C19 N3 C20 166(3) . . . . ?
C22 C20 N3 C19 28(6) . . . . ?
C21 C20 N3 C19 -179(4) . . . . ?
O3 P1 O1 Dy1 -78(3) . . . 6_544 ?
O2 P1 O1 Dy1 157(3) . . . 6_544 ?
C1 P1 O1 Dy1 43(3) . . . 6_544 ?
O3 P1 O1 Dy1 130.0(13) . . . . ?
O2 P1 O1 Dy1 5.0(10) . . . . ?
C1 P1 O1 Dy1 -109.7(11) . . . . ?
O3 P1 O2 Dy1 -134.3(16) . . . . ?
O1 P1 O2 Dy1 -5.8(12) . . . . ?
C1 P1 O2 Dy1 110.0(11) . . . . ?
O6 P2 O4 Dy1 32(2) . . . 5_665 ?
O5 P2 O4 Dy1 162.2(16) . . . 5_665 ?
C10 P2 O4 Dy1 -84.5(19) . . . 5_665 ?
O6 P2 O4 Dy1 -132.2(9) . . . . ?
O5 P2 O4 Dy1 -1.6(9) . . . . ?
C10 P2 O4 Dy1 111.7(10) . . . . ?
O6 P2 O5 Dy1 131.5(9) . . . . ?
O4 P2 O5 Dy1 1.6(9) . . . . ?
C10 P2 O5 Dy1 -112.7(11) . . . . ?
O8 P3 O7 Dy1 -76.5(18) . . . . ?
O9 P3 O7 Dy1 49(2) . . . . ?
C19 P3 O7 Dy1 160.5(16) . . . . ?
O8 P3 O9 Dy1 118(2) . . . 6_544 ?
O7 P3 O9 Dy1 -9(3) . . . 6_544 ?
C19 P3 O9 Dy1 -123.9(19) . . . 6_544 ?
