#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:27:22 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716152.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_7716152
loop_
_publ_author_name
'Kalita, Pankaj'
'Kumari, Kusum'
'Kumar, Pawan'
'Kumar, Vierandra'
'Singh, Saurabh Kumar'
'Rogez, Guillaume'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Eight-coordinate mono- and dinuclear Dy(III) complexes containing a rigid
 equatorial plane and an anisobidentate carboxylate ligand in the axial
 position: synthesis, structure and magnetism.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10521
_journal_page_last               10535
_journal_paper_doi               10.1039/d4dt00803k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C90 H72 Dy2 N10 O10 P2'
_chemical_formula_sum            'C90 H72 Dy2 N10 O10 P2'
_chemical_formula_weight         1840.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-11
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2023-12-11 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.766(2)
_cell_angle_beta                 92.337(2)
_cell_angle_gamma                113.618(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2273(3)
_cell_length_b                   11.6932(3)
_cell_length_c                   17.9065(5)
_cell_measurement_reflns_used    13379
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.2330
_cell_measurement_theta_min      3.0700
_cell_volume                     1959.40(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  32.00   0.50   40.00    --    3.60  57.00 -60.00   50
  2  ω     56.00  93.00   0.50   40.00    --    3.60  57.00 -60.00   74
  3  ω    -27.00  93.00   0.50   40.00    --    3.60  38.00-180.00  240
  4  ω    -92.00  -6.00   0.50   40.00    --   -3.90 -57.00-150.00  172
  5  ω    -14.00  50.00   0.50   40.00    --   -3.90 -19.00-120.00  128
  6  ω    -30.00  -4.00   0.50   40.00    --   -3.90 -82.00 120.00   52
  7  ω    -92.00 -24.00   0.50   40.00    --   -3.90 -19.00-120.00  136
  8  ω    -69.00 -43.00   0.50   40.00    --   -3.90 -19.00-180.00   52
  9  ω    -16.00   9.00   0.50   40.00    --   -3.90 -19.00-180.00   50
 10  ω    -60.00  18.00   0.50   40.00    --   -3.90 -82.00   0.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0090810000
_diffrn_orient_matrix_UB_12      0.0616436000
_diffrn_orient_matrix_UB_13      0.0102159000
_diffrn_orient_matrix_UB_21      0.0067868000
_diffrn_orient_matrix_UB_22      -0.0127975000
_diffrn_orient_matrix_UB_23      0.0382332000
_diffrn_orient_matrix_UB_31      0.0749374000
_diffrn_orient_matrix_UB_32      0.0205899000
_diffrn_orient_matrix_UB_33      -0.0026807000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.321
_diffrn_reflns_theta_min         2.494
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.083
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0415
_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)+(0.0303P)²+7.2082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8086
_reflns_number_total             9264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00803k2.cif
_cod_data_source_block           aj0412
_cod_depositor_comments
'Adding full bibliography for 7716151--7716154.cif.'
_cod_database_code               7716152
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H20N4O6Dy2P2
_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_max   0.825
_shelx_estimated_absorpt_t_min   0.753
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.120
_oxdiff_exptl_absorpt_empirical_full_min 0.873
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 0.45104(2) 0.31084(2) 0.20066(2) 0.01094(6) Uani 1 1 d . . . . .
P1 P 0.76160(11) 0.48483(10) 0.33354(6) 0.0177(2) Uani 1 1 d . . . . .
O1 O 0.3844(3) 0.4739(3) 0.18312(16) 0.0176(6) Uani 1 1 d . . . . .
O2 O 0.3480(3) 0.2392(3) 0.31235(15) 0.0165(6) Uani 1 1 d . . . . .
O3 O 0.6269(3) 0.4393(3) 0.28506(17) 0.0203(6) Uani 1 1 d . . . . .
O4 O 0.3520(3) 0.2262(3) 0.07568(16) 0.0236(7) Uani 1 1 d . . . . .
O5 O 0.2156(3) 0.1517(3) 0.16961(16) 0.0261(7) Uani 1 1 d . . . . .
N1 N 0.5685(4) 0.5736(3) 0.10369(19) 0.0157(7) Uani 1 1 d . . . . .
N2 N 0.5981(3) 0.4691(3) 0.11491(18) 0.0131(7) Uani 1 1 d . . . . .
N3 N 0.6473(3) 0.2706(3) 0.14414(19) 0.0138(7) Uani 1 1 d . . . . .
N4 N 0.5051(4) 0.1407(3) 0.25494(19) 0.0157(7) Uani 1 1 d . . . . .
N5 N 0.4425(4) 0.0887(3) 0.32018(19) 0.0172(7) Uani 1 1 d . . . . .
C1 C 0.4561(4) 0.5644(4) 0.1411(2) 0.0152(8) Uani 1 1 d . . . . .
C2 C 0.6965(4) 0.4586(4) 0.0764(2) 0.0170(8) Uani 1 1 d . . . . .
C3 C 0.7249(4) 0.3464(4) 0.0913(2) 0.0153(8) Uani 1 1 d . . . . .
C4 C 0.8264(5) 0.3182(4) 0.0542(2) 0.0213(9) Uani 1 1 d . . . . .
H4 H 0.882406 0.372831 0.018083 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8447(5) 0.2107(5) 0.0705(3) 0.0253(10) Uani 1 1 d . . . . .
H5 H 0.911714 0.189694 0.044607 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7654(5) 0.1332(4) 0.1245(3) 0.0231(9) Uani 1 1 d . . . . .
H6 H 0.776887 0.058631 0.136015 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6678(4) 0.1669(4) 0.1618(2) 0.0154(8) Uani 1 1 d . . . . .
C8 C 0.5877(4) 0.0953(4) 0.2246(2) 0.0158(8) Uani 1 1 d . . . . .
C9 C 0.3688(4) 0.1511(4) 0.3452(2) 0.0161(8) Uani 1 1 d . . . . .
C10 C 0.6118(5) -0.0154(4) 0.2522(2) 0.0220(9) Uani 1 1 d . . . . .
H10A H 0.711942 0.010902 0.269653 0.033 Uiso 1 1 calc R U . . .
H10B H 0.589266 -0.078118 0.211470 0.033 Uiso 1 1 calc R U . . .
H10C H 0.549879 -0.051392 0.293627 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7791(5) 0.5512(4) 0.0206(3) 0.0223(9) Uani 1 1 d . . . . .
H11A H 0.724566 0.599387 0.003854 0.033 Uiso 1 1 calc R U . . .
H11B H 0.795509 0.506878 -0.022423 0.033 Uiso 1 1 calc R U . . .
H11C H 0.871099 0.607937 0.043924 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4107(4) 0.6695(4) 0.1323(2) 0.0162(8) Uani 1 1 d . . . . .
C13 C 0.4693(5) 0.7598(4) 0.0795(2) 0.0207(9) Uani 1 1 d . . . . .
H13 H 0.539678 0.754725 0.048171 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4256(5) 0.8570(4) 0.0725(3) 0.0283(11) Uani 1 1 d . . . . .
H14 H 0.467888 0.919469 0.037133 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3209(6) 0.8639(5) 0.1163(3) 0.0341(12) Uani 1 1 d . . . . .
H15 H 0.290840 0.930507 0.110894 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2600(6) 0.7739(5) 0.1681(3) 0.0357(12) Uani 1 1 d . . . . .
H16 H 0.187294 0.777959 0.197983 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3056(5) 0.6771(4) 0.1763(3) 0.0262(10) Uani 1 1 d . . . . .
H17 H 0.264328 0.615694 0.212425 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3088(5) 0.1172(4) 0.4203(2) 0.0184(8) Uani 1 1 d . . . . .
C19 C 0.3462(5) 0.0396(4) 0.4664(3) 0.0254(10) Uani 1 1 d . . . . .
H19 H 0.405855 0.001309 0.448883 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2971(6) 0.0178(5) 0.5376(3) 0.0298(11) Uani 1 1 d . . . . .
H20 H 0.324694 -0.034253 0.569175 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2079(6) 0.0709(5) 0.5636(3) 0.0312(11) Uani 1 1 d . . . . .
H21 H 0.174877 0.055938 0.612786 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1675(6) 0.1456(5) 0.5176(3) 0.0300(11) Uani 1 1 d . . . . .
H22 H 0.104900 0.181090 0.534839 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2172(5) 0.1693(4) 0.4467(3) 0.0230(9) Uani 1 1 d . . . . .
H23 H 0.189070 0.221423 0.415467 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2346(4) 0.1560(4) 0.1007(2) 0.0126(8) Uani 1 1 d . . . . .
C25 C 0.1141(4) 0.0747(3) 0.0475(2) 0.0118(7) Uani 1 1 d . . . . .
C26 C -0.0020(4) -0.0233(4) 0.0757(2) 0.0162(8) Uani 1 1 d . . . . .
H26 H -0.002818 -0.039017 0.127628 0.019 Uiso 1 1 calc R U . . .
C27 C -0.1158(4) -0.0975(4) 0.0285(2) 0.0157(8) Uani 1 1 d . . . . .
H27 H -0.194703 -0.163796 0.047951 0.019 Uiso 1 1 calc R U . . .
C28 C 0.7249(5) 0.4705(4) 0.4313(2) 0.0215(9) Uani 1 1 d . . . . .
C29 C 0.5851(6) 0.4040(5) 0.4501(3) 0.0402(14) Uani 1 1 d . . . . .
H29 H 0.511474 0.371685 0.411790 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5520(7) 0.3842(7) 0.5249(3) 0.0552(19) Uani 1 1 d . . . . .
H30 H 0.456292 0.336335 0.537285 0.066 Uiso 1 1 calc R U . . .
C31 C 0.6578(6) 0.4339(6) 0.5810(3) 0.0425(14) Uani 1 1 d . . . . .
H31 H 0.636020 0.418923 0.631987 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7942(5) 0.5048(5) 0.5621(3) 0.0288(11) Uani 1 1 d . . . . .
H32 H 0.865963 0.543480 0.600608 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8301(5) 0.5214(5) 0.4883(3) 0.0292(11) Uani 1 1 d . . . . .
H33 H 0.926529 0.567515 0.476487 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8692(4) 0.3988(4) 0.3154(2) 0.0202(9) Uani 1 1 d . . . . .
C35 C 0.8556(5) 0.2960(4) 0.3574(3) 0.0261(10) Uani 1 1 d . . . . .
H35 H 0.792603 0.272993 0.397278 0.031 Uiso 1 1 calc R U . . .
C36 C 0.9347(5) 0.2269(5) 0.3407(3) 0.0320(11) Uani 1 1 d . . . . .
H36 H 0.926266 0.157269 0.369935 0.038 Uiso 1 1 calc R U . . .
C37 C 1.0252(5) 0.2582(5) 0.2822(3) 0.0296(11) Uani 1 1 d . . . . .
H37 H 1.078124 0.209868 0.271117 0.036 Uiso 1 1 calc R U . . .
C38 C 1.0388(5) 0.3607(5) 0.2396(3) 0.0281(10) Uani 1 1 d . . . . .
H38 H 1.101222 0.382676 0.199392 0.034 Uiso 1 1 calc R U . . .
C39 C 0.9609(5) 0.4306(4) 0.2560(3) 0.0233(9) Uani 1 1 d . . . . .
H39 H 0.969711 0.500318 0.226798 0.028 Uiso 1 1 calc R U . . .
C40 C 0.8698(5) 0.6458(4) 0.3155(2) 0.0213(9) Uani 1 1 d . . . . .
C41 C 1.0123(5) 0.7054(4) 0.3418(3) 0.0253(10) Uani 1 1 d . . . . .
H41 H 1.055539 0.660712 0.370281 0.030 Uiso 1 1 calc R U . . .
C42 C 1.0905(5) 0.8291(5) 0.3267(3) 0.0306(11) Uani 1 1 d . . . . .
H42 H 1.186951 0.869837 0.345190 0.037 Uiso 1 1 calc R U . . .
C43 C 1.0273(6) 0.8939(5) 0.2841(3) 0.0314(11) Uani 1 1 d . . . . .
H43 H 1.080817 0.978982 0.273492 0.038 Uiso 1 1 calc R U . . .
C44 C 0.8869(6) 0.8346(5) 0.2572(3) 0.0292(11) Uani 1 1 d . . . . .
H44 H 0.844726 0.879053 0.227864 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8071(5) 0.7107(4) 0.2728(3) 0.0247(10) Uani 1 1 d . . . . .
H45 H 0.710488 0.670450 0.254386 0.030 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Dy1 O2 100.30(10) . . ?
O1 Dy1 O3 87.47(11) . . ?
O1 Dy1 O4 90.12(11) . . ?
O1 Dy1 O5 94.56(11) . . ?
O1 Dy1 N2 65.20(10) . . ?
O1 Dy1 N3 129.08(10) . . ?
O1 Dy1 N4 164.27(10) . . ?
O2 Dy1 O3 79.16(10) . . ?
O2 Dy1 O4 126.48(10) . . ?
O2 Dy1 O5 73.25(10) . . ?
O2 Dy1 N2 155.50(11) . . ?
O2 Dy1 N3 127.28(10) . . ?
O2 Dy1 N4 64.69(10) . . ?
O3 Dy1 O4 154.20(10) . . ?
O3 Dy1 O5 152.26(11) . . ?
O3 Dy1 N2 80.50(11) . . ?
O3 Dy1 N3 85.17(11) . . ?
O3 Dy1 N4 85.07(11) . . ?
O4 Dy1 N2 75.20(10) . . ?
O4 Dy1 N3 76.51(11) . . ?
O4 Dy1 N4 102.55(11) . . ?
O5 Dy1 O4 53.55(10) . . ?
O5 Dy1 N2 125.33(10) . . ?
O5 Dy1 N3 113.90(11) . . ?
O5 Dy1 N4 85.78(12) . . ?
N2 Dy1 N3 63.88(11) . . ?
N2 Dy1 N4 126.77(11) . . ?
N4 Dy1 N3 64.02(11) . . ?
O3 P1 C28 111.56(19) . . ?
O3 P1 C34 112.12(19) . . ?
O3 P1 C40 110.2(2) . . ?
C28 P1 C40 109.2(2) . . ?
C34 P1 C28 107.1(2) . . ?
C34 P1 C40 106.5(2) . . ?
C1 O1 Dy1 120.4(2) . . ?
C9 O2 Dy1 120.4(3) . . ?
P1 O3 Dy1 157.91(19) . . ?
C24 O4 Dy1 92.0(2) . . ?
C24 O5 Dy1 93.2(2) . . ?
C1 N1 N2 109.8(3) . . ?
N1 N2 Dy1 118.4(2) . . ?
C2 N2 Dy1 124.4(3) . . ?
C2 N2 N1 117.1(3) . . ?
C3 N3 Dy1 120.0(3) . . ?
C7 N3 Dy1 119.5(3) . . ?
C7 N3 C3 120.2(3) . . ?
N5 N4 Dy1 118.9(2) . . ?
C8 N4 Dy1 123.4(3) . . ?
C8 N4 N5 117.7(3) . . ?
C9 N5 N4 109.3(3) . . ?
O1 C1 N1 126.1(4) . . ?
O1 C1 C12 118.7(4) . . ?
N1 C1 C12 115.2(4) . . ?
N2 C2 C3 114.8(4) . . ?
N2 C2 C11 124.1(4) . . ?
C3 C2 C11 121.1(4) . . ?
N3 C3 C2 116.4(3) . . ?
N3 C3 C4 120.5(4) . . ?
C4 C3 C2 123.0(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.7(4) . . ?
C7 C6 H6 120.7 . . ?
N3 C7 C6 121.1(4) . . ?
N3 C7 C8 116.6(3) . . ?
C6 C7 C8 122.2(4) . . ?
N4 C8 C7 114.8(4) . . ?
N4 C8 C10 124.6(4) . . ?
C7 C8 C10 120.5(4) . . ?
O2 C9 N5 126.4(4) . . ?
O2 C9 C18 117.2(4) . . ?
N5 C9 C18 116.3(4) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 121.2(4) . . ?
C17 C12 C1 119.8(4) . . ?
C17 C12 C13 118.9(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 120.6(4) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C9 121.9(4) . . ?
C19 C18 C23 118.7(4) . . ?
C23 C18 C9 119.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
O4 C24 C25 119.8(3) . . ?
O5 C24 O4 121.2(4) . . ?
O5 C24 C25 119.0(3) . . ?
C26 C25 C24 119.1(4) . . ?
C27 C25 C24 121.0(3) 2 . ?
C27 C25 C26 119.9(4) 2 . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C27 H27 120.2 2 . ?
C26 C27 C25 119.7(4) . 2 ?
C26 C27 H27 120.2 . . ?
C29 C28 P1 117.9(4) . . ?
C29 C28 C33 118.9(4) . . ?
C33 C28 P1 123.2(4) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 119.9(5) . . ?
C32 C33 H33 120.0 . . ?
C35 C34 P1 120.2(4) . . ?
C35 C34 C39 119.6(4) . . ?
C39 C34 P1 120.1(3) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(4) . . ?
C38 C39 H39 119.9 . . ?
C41 C40 P1 122.5(4) . . ?
C45 C40 P1 117.5(3) . . ?
C45 C40 C41 119.9(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(5) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 120.3 . . ?
C44 C45 C40 119.4(4) . . ?
C44 C45 H45 120.3 . . ?
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 O1 2.288(3) . ?
Dy1 O2 2.307(3) . ?
Dy1 O3 2.308(3) . ?
Dy1 O4 2.442(3) . ?
Dy1 O5 2.417(3) . ?
Dy1 N2 2.466(3) . ?
Dy1 N3 2.487(3) . ?
Dy1 N4 2.469(3) . ?
P1 O3 1.496(3) . ?
P1 C28 1.802(5) . ?
P1 C34 1.800(5) . ?
P1 C40 1.803(4) . ?
O1 C1 1.292(5) . ?
O2 C9 1.278(5) . ?
O4 C24 1.258(5) . ?
O5 C24 1.255(5) . ?
N1 N2 1.386(5) . ?
N1 C1 1.322(5) . ?
N2 C2 1.288(5) . ?
N3 C3 1.353(5) . ?
N3 C7 1.350(5) . ?
N4 N5 1.383(5) . ?
N4 C8 1.296(5) . ?
N5 C9 1.326(5) . ?
C1 C12 1.485(5) . ?
C2 C3 1.478(6) . ?
C2 C11 1.499(6) . ?
C3 C4 1.397(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(6) . ?
C7 C8 1.480(6) . ?
C8 C10 1.497(6) . ?
C9 C18 1.493(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.391(6) . ?
C12 C17 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 C23 1.400(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.507(5) . ?
C25 C26 1.397(5) . ?
C25 C27 1.390(6) 2 ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(7) . ?
C28 C33 1.390(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 C39 1.400(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(6) . ?
C40 C45 1.392(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(7) . ?
C45 H45 0.9500 . ?
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
Dy1 O1 C1 N1 1.4(6) . . . . ?
Dy1 O1 C1 C12 -178.9(3) . . . . ?
Dy1 O2 C9 N5 -2.9(6) . . . . ?
Dy1 O2 C9 C18 175.0(3) . . . . ?
Dy1 O4 C24 O5 -2.5(4) . . . . ?
Dy1 O4 C24 C25 177.9(3) . . . . ?
Dy1 O5 C24 O4 2.5(4) . . . . ?
Dy1 O5 C24 C25 -177.8(3) . . . . ?
Dy1 N2 C2 C3 -4.6(5) . . . . ?
Dy1 N2 C2 C11 175.8(3) . . . . ?
Dy1 N3 C3 C2 6.5(5) . . . . ?
Dy1 N3 C3 C4 -174.1(3) . . . . ?
Dy1 N3 C7 C6 172.2(3) . . . . ?
Dy1 N3 C7 C8 -10.8(5) . . . . ?
Dy1 N4 N5 C9 -4.8(4) . . . . ?
Dy1 N4 C8 C7 10.1(5) . . . . ?
Dy1 N4 C8 C10 -174.1(3) . . . . ?
P1 C28 C29 C30 176.5(5) . . . . ?
P1 C28 C33 C32 -178.9(4) . . . . ?
P1 C34 C35 C36 177.2(4) . . . . ?
P1 C34 C39 C38 -176.9(3) . . . . ?
P1 C40 C41 C42 -179.8(4) . . . . ?
P1 C40 C45 C44 -179.6(4) . . . . ?
O1 C1 C12 C13 -170.2(4) . . . . ?
O1 C1 C12 C17 8.4(6) . . . . ?
O2 C9 C18 C19 -168.3(4) . . . . ?
O2 C9 C18 C23 8.8(6) . . . . ?
O3 P1 C28 C29 10.0(5) . . . . ?
O3 P1 C28 C33 -170.9(4) . . . . ?
O3 P1 C34 C35 -93.2(4) . . . . ?
O3 P1 C34 C39 83.0(4) . . . . ?
O3 P1 C40 C41 -167.5(4) . . . . ?
O3 P1 C40 C45 11.6(4) . . . . ?
O4 C24 C25 C26 164.8(4) . . . . ?
O4 C24 C25 C27 -16.5(6) . . . 2 ?
O5 C24 C25 C26 -14.9(6) . . . . ?
O5 C24 C25 C27 163.8(4) . . . 2 ?
N1 N2 C2 C3 179.2(3) . . . . ?
N1 N2 C2 C11 -0.4(6) . . . . ?
N1 C1 C12 C13 9.5(6) . . . . ?
N1 C1 C12 C17 -171.9(4) . . . . ?
N2 N1 C1 O1 1.1(6) . . . . ?
N2 N1 C1 C12 -178.6(3) . . . . ?
N2 C2 C3 N3 -1.4(5) . . . . ?
N2 C2 C3 C4 179.1(4) . . . . ?
N3 C3 C4 C5 1.7(6) . . . . ?
N3 C7 C8 N4 0.8(5) . . . . ?
N3 C7 C8 C10 -175.3(4) . . . . ?
N4 N5 C9 O2 5.1(6) . . . . ?
N4 N5 C9 C18 -172.7(3) . . . . ?
N5 N4 C8 C7 -171.3(3) . . . . ?
N5 N4 C8 C10 4.6(6) . . . . ?
N5 C9 C18 C19 9.8(6) . . . . ?
N5 C9 C18 C23 -173.1(4) . . . . ?
C1 N1 N2 Dy1 -2.9(4) . . . . ?
C1 N1 N2 C2 173.5(4) . . . . ?
C1 C12 C13 C14 -179.9(4) . . . . ?
C1 C12 C17 C16 -179.0(4) . . . . ?
C2 C3 C4 C5 -178.9(4) . . . . ?
C3 N3 C7 C6 -2.2(6) . . . . ?
C3 N3 C7 C8 174.9(3) . . . . ?
C3 C4 C5 C6 -1.6(7) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C6 C7 N3 2.2(7) . . . . ?
C5 C6 C7 C8 -174.7(4) . . . . ?
C6 C7 C8 N4 177.8(4) . . . . ?
C6 C7 C8 C10 1.7(6) . . . . ?
C7 N3 C3 C2 -179.2(4) . . . . ?
C7 N3 C3 C4 0.3(6) . . . . ?
C8 N4 N5 C9 176.5(4) . . . . ?
C9 C18 C19 C20 175.2(4) . . . . ?
C9 C18 C23 C22 -176.0(4) . . . . ?
C11 C2 C3 N3 178.2(4) . . . . ?
C11 C2 C3 C4 -1.2(6) . . . . ?
C12 C13 C14 C15 -1.6(7) . . . . ?
C13 C12 C17 C16 -0.4(7) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C12 -0.7(8) . . . . ?
C17 C12 C13 C14 1.5(7) . . . . ?
C18 C19 C20 C21 1.2(8) . . . . ?
C19 C18 C23 C22 1.2(7) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C21 C22 C23 C18 0.4(8) . . . . ?
C23 C18 C19 C20 -2.0(7) . . . . ?
C24 C25 C26 C27 178.4(4) . . . . ?
C25 C26 C27 C25 0.3(7) . . . 2 ?
C27 C25 C26 C27 -0.3(7) 2 . . . ?
C28 P1 O3 Dy1 -110.7(5) . . . . ?
C28 P1 C34 C35 29.5(4) . . . . ?
C28 P1 C34 C39 -154.3(3) . . . . ?
C28 P1 C40 C41 69.7(4) . . . . ?
C28 P1 C40 C45 -111.2(4) . . . . ?
C28 C29 C30 C31 1.9(11) . . . . ?
C29 C28 C33 C32 0.2(8) . . . . ?
C29 C30 C31 C32 1.5(11) . . . . ?
C30 C31 C32 C33 -4.0(9) . . . . ?
C31 C32 C33 C28 3.2(8) . . . . ?
C33 C28 C29 C30 -2.7(9) . . . . ?
C34 P1 O3 Dy1 9.4(6) . . . . ?
C34 P1 C28 C29 -113.0(4) . . . . ?
C34 P1 C28 C33 66.1(4) . . . . ?
C34 P1 C40 C41 -45.6(4) . . . . ?
C34 P1 C40 C45 133.5(4) . . . . ?
C34 C35 C36 C37 -0.9(7) . . . . ?
C35 C34 C39 C38 -0.7(7) . . . . ?
C35 C36 C37 C38 0.5(8) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C37 C38 C39 C34 0.3(7) . . . . ?
C39 C34 C35 C36 1.0(7) . . . . ?
C40 P1 O3 Dy1 127.9(5) . . . . ?
C40 P1 C28 C29 132.0(4) . . . . ?
C40 P1 C28 C33 -48.9(5) . . . . ?
C40 P1 C34 C35 146.2(4) . . . . ?
C40 P1 C34 C39 -37.6(4) . . . . ?
C40 C41 C42 C43 -0.9(7) . . . . ?
C41 C40 C45 C44 -0.5(7) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C43 C44 C45 C40 -0.3(7) . . . . ?
C45 C40 C41 C42 1.1(7) . . . . ?
