#------------------------------------------------------------------------------
#$Date: 2025-07-05 10:37:49 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/90/7719000.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_7719000
loop_
_publ_author_name
'Wu, Xiao-Jun'
'Guo, Hong-Yao'
'Lin, Wei-Quan'
'Meng, Yan'
'Leng, Ji-Dong'
_publ_section_title
;
 Six-coordinate lanthanide complexes based on bidentate phosphine oxide
 ligands: synthesis, structure and magnetic properties
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              7819
_journal_page_last               7827
_journal_paper_doi               10.1039/D5DT00422E
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C50 H44 Cl2 Dy O4 P4, Cl, 1[C4H8O]'
_chemical_formula_sum            'C54 H52 Cl3 Dy O5 P4'
_chemical_formula_weight         1173.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-03 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.1870(7)
_cell_length_b                   21.6062(8)
_cell_length_c                   22.3289(7)
_cell_measurement_reflns_used    19366
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      31.0890
_cell_measurement_theta_min      2.3000
_cell_volume                     10221.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  93.00   0.50   22.67    --   12.87  38.00-158.00  206
  2  ω     53.00  87.00   0.50   22.67    --   12.87 178.00 -90.00   68
  3  ω     49.00  75.00   0.50   22.67    --   12.87 178.00 -30.00   52
  4  ω    -16.00  26.00   0.50   22.67    --  -14.74 -99.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0101996000
_diffrn_orient_matrix_UB_12      -0.0088168000
_diffrn_orient_matrix_UB_13      0.0290603000
_diffrn_orient_matrix_UB_21      -0.0277048000
_diffrn_orient_matrix_UB_22      0.0130882000
_diffrn_orient_matrix_UB_23      0.0125023000
_diffrn_orient_matrix_UB_31      -0.0157114000
_diffrn_orient_matrix_UB_32      -0.0287935000
_diffrn_orient_matrix_UB_33      -0.0032124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54477
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.147
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             4744
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         13809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²+19.1189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10078
_reflns_number_total             13809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00422e2.cif
_cod_data_source_block           x50
_cod_database_code               7719000
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H O P Dy Cl'
_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   0.982
_shelx_estimated_absorpt_t_min   0.841
_diffrn_oxdiff_digest_hkl
;
0140a15ca0dad8493c1874acfa917b72c0351c
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 320 electrons were 
found in a volume of 1372Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.607
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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 0.45850(2) 0.64430(2) 0.60936(2) 0.01535(5) Uani 1 1 d . . . . .
Cl60 Cl 0.51743(5) 0.73175(4) 0.66722(5) 0.0362(2) Uani 1 1 d . . . . .
Cl61 Cl 0.50351(4) 0.67132(5) 0.50610(4) 0.0313(2) Uani 1 1 d . . . . .
P3 P 0.46130(4) 0.59133(4) 0.75886(3) 0.01650(16) Uani 1 1 d . . . . .
P5 P 0.56798(4) 0.54758(4) 0.68001(4) 0.01640(16) Uani 1 1 d . . . . .
P32 P 0.33119(4) 0.54767(4) 0.56903(3) 0.01525(16) Uani 1 1 d . . . . .
P46 P 0.29399(4) 0.67408(4) 0.61303(4) 0.01548(16) Uani 1 1 d . . . . .
O2 O 0.42591(10) 0.60878(11) 0.70295(10) 0.0216(5) Uani 1 1 d . . . . .
O6 O 0.53216(11) 0.57160(11) 0.62663(10) 0.0200(5) Uani 1 1 d . . . . .
O31 O 0.39980(10) 0.56468(10) 0.57317(10) 0.0175(4) Uani 1 1 d . . . . .
O47 O 0.36211(11) 0.69127(10) 0.60330(10) 0.0205(5) Uani 1 1 d . . . . .
C4 C 0.54535(15) 0.58891(15) 0.74691(14) 0.0183(6) Uani 1 1 d . . . . .
H4A H 0.565560 0.568964 0.781919 0.022 Uiso 1 1 calc R U . . .
H4B H 0.561509 0.631822 0.744328 0.022 Uiso 1 1 calc R U . . .
C7 C 0.65071(15) 0.55895(15) 0.66919(15) 0.0208(7) Uani 1 1 d . . . . .
C8 C 0.69435(16) 0.54732(18) 0.71404(17) 0.0280(8) Uani 1 1 d . . . . .
H8 H 0.680773 0.535682 0.752991 0.034 Uiso 1 1 calc R U . . .
C9 C 0.75817(17) 0.5529(2) 0.70120(19) 0.0374(10) Uani 1 1 d . . . . .
H9 H 0.788624 0.545039 0.731476 0.045 Uiso 1 1 calc R U . . .
C10 C 0.77754(18) 0.57000(19) 0.6443(2) 0.0390(10) Uani 1 1 d . . . . .
H10 H 0.821342 0.573627 0.635943 0.047 Uiso 1 1 calc R U . . .
C11 C 0.73450(19) 0.58176(18) 0.5999(2) 0.0351(9) Uani 1 1 d . . . . .
H11 H 0.748478 0.593417 0.561070 0.042 Uiso 1 1 calc R U . . .
C12 C 0.67053(18) 0.57658(16) 0.61183(17) 0.0267(7) Uani 1 1 d . . . . .
H12 H 0.640393 0.584909 0.581378 0.032 Uiso 1 1 calc R U . . .
C13 C 0.55418(14) 0.46693(15) 0.69140(14) 0.0169(6) Uani 1 1 d . . . . .
C14 C 0.57125(16) 0.43681(16) 0.74460(15) 0.0216(7) Uani 1 1 d . . . . .
H14 H 0.590151 0.459411 0.776389 0.026 Uiso 1 1 calc R U . . .
C15 C 0.56041(18) 0.37396(16) 0.75053(16) 0.0263(8) Uani 1 1 d . . . . .
H15 H 0.571718 0.353543 0.786649 0.032 Uiso 1 1 calc R U . . .
C16 C 0.53310(18) 0.34034(17) 0.70408(17) 0.0284(8) Uani 1 1 d . . . . .
H16 H 0.525846 0.297197 0.708533 0.034 Uiso 1 1 calc R U . . .
C17 C 0.51659(18) 0.36984(17) 0.65155(16) 0.0273(8) Uani 1 1 d . . . . .
H17 H 0.498389 0.346761 0.619715 0.033 Uiso 1 1 calc R U . . .
C18 C 0.52640(16) 0.43311(16) 0.64488(15) 0.0221(7) Uani 1 1 d . . . . .
H18 H 0.514295 0.453302 0.608870 0.027 Uiso 1 1 calc R U . . .
C19 C 0.44886(14) 0.64599(14) 0.81791(14) 0.0168(6) Uani 1 1 d . . . . .
C20 C 0.49367(17) 0.65723(17) 0.86247(16) 0.0260(7) Uani 1 1 d . . . . .
H20 H 0.533105 0.636309 0.861989 0.031 Uiso 1 1 calc R U . . .
C21 C 0.47976(18) 0.69939(18) 0.90744(16) 0.0287(8) Uani 1 1 d . . . . .
H21 H 0.510302 0.707753 0.937514 0.034 Uiso 1 1 calc R U . . .
C22 C 0.42234(18) 0.72934(17) 0.90919(16) 0.0278(8) Uani 1 1 d . . . . .
H22 H 0.413250 0.757700 0.940535 0.033 Uiso 1 1 calc R U . . .
C23 C 0.37796(16) 0.71787(16) 0.86501(16) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.338352 0.738447 0.866138 0.029 Uiso 1 1 calc R U . . .
C24 C 0.39094(16) 0.67676(15) 0.81941(15) 0.0215(7) Uani 1 1 d . . . . .
H24 H 0.360476 0.669387 0.789013 0.026 Uiso 1 1 calc R U . . .
C25 C 0.43784(15) 0.51568(15) 0.78380(14) 0.0185(6) Uani 1 1 d . . . . .
C26 C 0.40581(16) 0.47647(16) 0.74512(16) 0.0248(7) Uani 1 1 d . . . . .
H26 H 0.393638 0.490753 0.706570 0.030 Uiso 1 1 calc R U . . .
C27 C 0.39144(17) 0.41626(17) 0.76262(18) 0.0301(8) Uani 1 1 d . . . . .
H27 H 0.368626 0.389827 0.736403 0.036 Uiso 1 1 calc R U . . .
C28 C 0.41035(18) 0.39496(18) 0.81805(19) 0.0326(9) Uani 1 1 d . . . . .
H28 H 0.401597 0.353477 0.829435 0.039 Uiso 1 1 calc R U . . .
C29 C 0.44200(18) 0.43377(18) 0.85709(17) 0.0308(8) Uani 1 1 d . . . . .
H29 H 0.454179 0.419120 0.895505 0.037 Uiso 1 1 calc R U . . .
C30 C 0.45595(16) 0.49390(16) 0.84035(15) 0.0236(7) Uani 1 1 d . . . . .
H30 H 0.477824 0.520412 0.867204 0.028 Uiso 1 1 calc R U . . .
C33 C 0.31956(15) 0.46809(14) 0.58713(14) 0.0179(6) Uani 1 1 d . . . . .
C34 C 0.36469(16) 0.42582(16) 0.56768(16) 0.0240(7) Uani 1 1 d . . . . .
H34 H 0.399798 0.439507 0.544766 0.029 Uiso 1 1 calc R U . . .
C35 C 0.35824(18) 0.36372(16) 0.58183(18) 0.0279(8) Uani 1 1 d . . . . .
H35 H 0.388695 0.334704 0.568180 0.034 Uiso 1 1 calc R U . . .
C36 C 0.30781(18) 0.34399(17) 0.61563(18) 0.0292(8) Uani 1 1 d . . . . .
H36 H 0.304205 0.301522 0.626112 0.035 Uiso 1 1 calc R U . . .
C37 C 0.26260(19) 0.38535(18) 0.6343(2) 0.0356(9) Uani 1 1 d . . . . .
H37 H 0.227563 0.371206 0.657077 0.043 Uiso 1 1 calc R U . . .
C38 C 0.26792(17) 0.44788(17) 0.62007(17) 0.0278(8) Uani 1 1 d . . . . .
H38 H 0.236544 0.476422 0.632745 0.033 Uiso 1 1 calc R U . . .
C39 C 0.30096(15) 0.56344(15) 0.49589(14) 0.0180(6) Uani 1 1 d . . . . .
C40 C 0.23725(17) 0.55255(16) 0.48335(15) 0.0246(7) Uani 1 1 d . . . . .
H40 H 0.210113 0.535874 0.513122 0.030 Uiso 1 1 calc R U . . .
C41 C 0.21436(18) 0.56645(17) 0.42686(16) 0.0291(8) Uani 1 1 d . . . . .
H41 H 0.171056 0.559750 0.417937 0.035 Uiso 1 1 calc R U . . .
C42 C 0.25401(19) 0.58999(17) 0.38343(15) 0.0271(8) Uani 1 1 d . . . . .
H42 H 0.237890 0.598863 0.344665 0.033 Uiso 1 1 calc R U . . .
C43 C 0.31701(18) 0.60075(17) 0.39586(15) 0.0256(7) Uani 1 1 d . . . . .
H43 H 0.344028 0.617010 0.365768 0.031 Uiso 1 1 calc R U . . .
C44 C 0.34067(16) 0.58770(15) 0.45255(14) 0.0212(7) Uani 1 1 d . . . . .
H44 H 0.383797 0.595371 0.461504 0.025 Uiso 1 1 calc R U . . .
C45 C 0.28501(15) 0.59161(14) 0.62165(13) 0.0177(6) Uani 1 1 d . . . . .
H45A H 0.297584 0.579849 0.662804 0.021 Uiso 1 1 calc R U . . .
H45B H 0.239939 0.580724 0.616571 0.021 Uiso 1 1 calc R U . . .
C48 C 0.24516(15) 0.70001(15) 0.55245(14) 0.0190(6) Uani 1 1 d . . . . .
C49 C 0.27063(18) 0.74056(16) 0.51094(15) 0.0258(7) Uani 1 1 d . . . . .
H49 H 0.313717 0.752388 0.513746 0.031 Uiso 1 1 calc R U . . .
C50 C 0.2332(2) 0.76389(18) 0.46525(16) 0.0325(9) Uani 1 1 d . . . . .
H50 H 0.250733 0.791747 0.436863 0.039 Uiso 1 1 calc R U . . .
C51 C 0.17046(19) 0.74683(18) 0.46079(16) 0.0315(8) Uani 1 1 d . . . . .
H51 H 0.144860 0.762974 0.429556 0.038 Uiso 1 1 calc R U . . .
C52 C 0.14527(18) 0.70605(18) 0.50220(17) 0.0299(8) Uani 1 1 d . . . . .
H52 H 0.102217 0.694165 0.499161 0.036 Uiso 1 1 calc R U . . .
C53 C 0.18221(16) 0.68234(16) 0.54808(16) 0.0241(7) Uani 1 1 d . . . . .
H53 H 0.164652 0.654274 0.576270 0.029 Uiso 1 1 calc R U . . .
C54 C 0.26527(15) 0.70758(15) 0.68120(14) 0.0181(6) Uani 1 1 d . . . . .
C55 C 0.30116(16) 0.75431(15) 0.70792(15) 0.0213(7) Uani 1 1 d . . . . .
H55 H 0.340567 0.765911 0.691010 0.026 Uiso 1 1 calc R U . . .
C56 C 0.27948(17) 0.78360(16) 0.75875(15) 0.0246(7) Uani 1 1 d . . . . .
H56 H 0.303785 0.815571 0.776670 0.030 Uiso 1 1 calc R U . . .
C57 C 0.22194(19) 0.76630(17) 0.78385(16) 0.0284(8) Uani 1 1 d . . . . .
H57 H 0.207152 0.786415 0.818984 0.034 Uiso 1 1 calc R U . . .
C58 C 0.18630(19) 0.72004(17) 0.75785(17) 0.0299(8) Uani 1 1 d . . . . .
H58 H 0.147093 0.708418 0.775153 0.036 Uiso 1 1 calc R U . . .
C59 C 0.20762(17) 0.69043(16) 0.70643(15) 0.0239(7) Uani 1 1 d . . . . .
H59 H 0.183039 0.658639 0.688539 0.029 Uiso 1 1 calc R U . . .
Cl62 Cl 0.62754(4) 0.54396(4) 0.87174(4) 0.02339(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
Cl61 Dy1 Cl60 95.89(3) . . ?
O2 Dy1 Cl60 86.35(6) . . ?
O2 Dy1 Cl61 172.73(6) . . ?
O6 Dy1 Cl60 95.10(7) . . ?
O6 Dy1 Cl61 93.16(6) . . ?
O6 Dy1 O2 79.73(8) . . ?
O6 Dy1 O31 84.95(8) . . ?
O6 Dy1 O47 160.28(8) . . ?
O31 Dy1 Cl60 170.88(6) . . ?
O31 Dy1 Cl61 93.22(6) . . ?
O31 Dy1 O2 84.69(8) . . ?
O31 Dy1 O47 79.97(8) . . ?
O47 Dy1 Cl60 97.79(6) . . ?
O47 Dy1 Cl61 100.26(6) . . ?
O47 Dy1 O2 86.25(8) . . ?
O2 P3 C4 112.16(14) . . ?
O2 P3 C19 111.88(14) . . ?
O2 P3 C25 110.33(15) . . ?
C19 P3 C4 105.89(15) . . ?
C19 P3 C25 109.34(15) . . ?
C25 P3 C4 107.03(15) . . ?
O6 P5 C4 110.53(14) . . ?
O6 P5 C7 109.90(15) . . ?
O6 P5 C13 111.52(14) . . ?
C7 P5 C4 107.72(15) . . ?
C13 P5 C4 108.74(15) . . ?
C13 P5 C7 108.32(15) . . ?
O31 P32 C33 110.83(14) . . ?
O31 P32 C39 110.88(14) . . ?
O31 P32 C45 110.91(14) . . ?
C33 P32 C39 109.96(15) . . ?
C33 P32 C45 106.59(15) . . ?
C39 P32 C45 107.53(15) . . ?
O47 P46 C45 111.13(14) . . ?
O47 P46 C48 111.54(14) . . ?
O47 P46 C54 110.38(14) . . ?
C48 P46 C45 109.19(15) . . ?
C54 P46 C45 105.83(14) . . ?
C54 P46 C48 108.59(15) . . ?
P3 O2 Dy1 132.76(13) . . ?
P5 O6 Dy1 136.63(14) . . ?
P32 O31 Dy1 137.47(13) . . ?
P46 O47 Dy1 137.61(14) . . ?
P3 C4 P5 113.54(17) . . ?
P3 C4 H4A 108.9 . . ?
P3 C4 H4B 108.9 . . ?
P5 C4 H4A 108.9 . . ?
P5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C8 C7 P5 122.1(3) . . ?
C8 C7 C12 120.7(3) . . ?
C12 C7 P5 117.1(3) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C14 C13 P5 122.1(3) . . ?
C18 C13 P5 118.2(2) . . ?
C18 C13 C14 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 P3 122.7(2) . . ?
C24 C19 P3 117.5(2) . . ?
C24 C19 C20 119.9(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 P3 119.9(3) . . ?
C26 C25 C30 119.3(3) . . ?
C30 C25 P3 120.6(3) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C34 C33 P32 117.8(3) . . ?
C38 C33 P32 122.1(3) . . ?
C38 C33 C34 120.0(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 119.3(3) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 P32 119.8(3) . . ?
C44 C39 P32 119.5(2) . . ?
C44 C39 C40 120.7(3) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 119.6(3) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
P32 C45 P46 113.23(17) . . ?
P32 C45 H45A 108.9 . . ?
P32 C45 H45B 108.9 . . ?
P46 C45 H45A 108.9 . . ?
P46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C49 C48 P46 118.5(3) . . ?
C49 C48 C53 120.0(3) . . ?
C53 C48 P46 121.4(3) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.5(3) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.7(4) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 H53 120.3 . . ?
C52 C53 C48 119.4(3) . . ?
C52 C53 H53 120.3 . . ?
C55 C54 P46 118.0(2) . . ?
C59 C54 P46 122.2(3) . . ?
C59 C54 C55 119.7(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(3) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(3) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 H59 120.1 . . ?
C58 C59 C54 119.7(3) . . ?
C58 C59 H59 120.1 . . ?
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 Cl60 2.6073(9) . ?
Dy1 Cl61 2.5625(8) . ?
Dy1 O2 2.331(2) . ?
Dy1 O6 2.248(2) . ?
Dy1 O31 2.271(2) . ?
Dy1 O47 2.285(2) . ?
P3 O2 1.504(2) . ?
P3 C4 1.802(3) . ?
P3 C19 1.790(3) . ?
P3 C25 1.797(3) . ?
P5 O6 1.505(2) . ?
P5 C4 1.805(3) . ?
P5 C7 1.786(3) . ?
P5 C13 1.785(3) . ?
P32 O31 1.502(2) . ?
P32 C33 1.783(3) . ?
P32 C39 1.787(3) . ?
P32 C45 1.800(3) . ?
P46 O47 1.506(2) . ?
P46 C45 1.802(3) . ?
P46 C48 1.793(3) . ?
P46 C54 1.792(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 C8 1.386(5) . ?
C7 C12 1.401(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(4) . ?
C13 C18 1.400(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(5) . ?
C19 C24 1.396(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 C30 1.401(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(5) . ?
C30 H30 0.9500 . ?
C33 C34 1.392(5) . ?
C33 C38 1.389(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(5) . ?
C39 C44 1.385(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C48 C49 1.385(5) . ?
C48 C53 1.391(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(5) . ?
C54 C59 1.395(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.390(5) . ?
C59 H59 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
P3 C19 C20 C21 -178.6(3) . . . . ?
P3 C19 C24 C23 177.9(3) . . . . ?
P3 C25 C26 C27 175.4(3) . . . . ?
P3 C25 C30 C29 -174.7(3) . . . . ?
P5 C7 C8 C9 175.4(3) . . . . ?
P5 C7 C12 C11 -175.5(3) . . . . ?
P5 C13 C14 C15 -178.9(3) . . . . ?
P5 C13 C18 C17 178.2(3) . . . . ?
P32 C33 C34 C35 178.6(3) . . . . ?
P32 C33 C38 C37 -178.0(3) . . . . ?
P32 C39 C40 C41 178.5(3) . . . . ?
P32 C39 C44 C43 -179.2(3) . . . . ?
P46 C48 C49 C50 -176.8(3) . . . . ?
P46 C48 C53 C52 176.7(3) . . . . ?
P46 C54 C55 C56 176.8(3) . . . . ?
P46 C54 C59 C58 -177.0(3) . . . . ?
O2 P3 C4 P5 -46.8(2) . . . . ?
O2 P3 C19 C20 -151.3(3) . . . . ?
O2 P3 C19 C24 30.5(3) . . . . ?
O2 P3 C25 C26 16.3(3) . . . . ?
O2 P3 C25 C30 -168.8(3) . . . . ?
O6 P5 C4 P3 51.8(2) . . . . ?
O6 P5 C7 C8 172.8(3) . . . . ?
O6 P5 C7 C12 -11.1(3) . . . . ?
O6 P5 C13 C14 -166.5(2) . . . . ?
O6 P5 C13 C18 14.7(3) . . . . ?
O31 P32 C33 C34 -38.0(3) . . . . ?
O31 P32 C33 C38 141.3(3) . . . . ?
O31 P32 C39 C40 -178.1(3) . . . . ?
O31 P32 C39 C44 0.5(3) . . . . ?
O31 P32 C45 P46 56.1(2) . . . . ?
O47 P46 C45 P32 -43.0(2) . . . . ?
O47 P46 C48 C49 -11.2(3) . . . . ?
O47 P46 C48 C53 171.5(3) . . . . ?
O47 P46 C54 C55 14.4(3) . . . . ?
O47 P46 C54 C59 -168.4(3) . . . . ?
C4 P3 O2 Dy1 -8.7(2) . . . . ?
C4 P3 C19 C20 -28.8(3) . . . . ?
C4 P3 C19 C24 152.9(3) . . . . ?
C4 P3 C25 C26 -106.0(3) . . . . ?
C4 P3 C25 C30 68.9(3) . . . . ?
C4 P5 O6 Dy1 -0.4(3) . . . . ?
C4 P5 C7 C8 52.3(3) . . . . ?
C4 P5 C7 C12 -131.6(3) . . . . ?
C4 P5 C13 C14 -44.3(3) . . . . ?
C4 P5 C13 C18 136.8(3) . . . . ?
C7 P5 O6 Dy1 -119.2(2) . . . . ?
C7 P5 C4 P3 171.85(18) . . . . ?
C7 P5 C13 C14 72.5(3) . . . . ?
C7 P5 C13 C18 -106.3(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C7 -0.4(6) . . . . ?
C12 C7 C8 C9 -0.5(5) . . . . ?
C13 P5 O6 Dy1 120.7(2) . . . . ?
C13 P5 C4 P3 -71.0(2) . . . . ?
C13 P5 C7 C8 -65.1(3) . . . . ?
C13 P5 C7 C12 110.9(3) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C13 C18 C17 -0.7(5) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C13 1.1(5) . . . . ?
C18 C13 C14 C15 0.0(5) . . . . ?
C19 P3 O2 Dy1 110.08(19) . . . . ?
C19 P3 C4 P5 -169.12(17) . . . . ?
C19 P3 C25 C26 139.8(3) . . . . ?
C19 P3 C25 C30 -45.4(3) . . . . ?
C19 C20 C21 C22 1.0(6) . . . . ?
C20 C19 C24 C23 -0.4(5) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C19 0.6(5) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C25 P3 O2 Dy1 -127.96(18) . . . . ?
C25 P3 C4 P5 74.3(2) . . . . ?
C25 P3 C19 C20 86.2(3) . . . . ?
C25 P3 C19 C24 -92.1(3) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
C26 C25 C30 C29 0.1(5) . . . . ?
C26 C27 C28 C29 1.9(6) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C28 C29 C30 C25 0.2(5) . . . . ?
C30 C25 C26 C27 0.5(5) . . . . ?
C33 P32 O31 Dy1 -137.15(19) . . . . ?
C33 P32 C39 C40 59.0(3) . . . . ?
C33 P32 C39 C44 -122.4(3) . . . . ?
C33 P32 C45 P46 176.88(17) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C34 C33 C38 C37 1.3(5) . . . . ?
C34 C35 C36 C37 1.7(6) . . . . ?
C35 C36 C37 C38 -1.1(6) . . . . ?
C36 C37 C38 C33 -0.4(6) . . . . ?
C38 C33 C34 C35 -0.7(5) . . . . ?
C39 P32 O31 Dy1 100.4(2) . . . . ?
C39 P32 C33 C34 84.9(3) . . . . ?
C39 P32 C33 C38 -95.8(3) . . . . ?
C39 P32 C45 P46 -65.2(2) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C40 C39 C44 C43 -0.6(5) . . . . ?
C40 C41 C42 C43 -0.8(6) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C42 C43 C44 C39 0.6(5) . . . . ?
C44 C39 C40 C41 -0.1(5) . . . . ?
C45 P32 O31 Dy1 -19.0(2) . . . . ?
C45 P32 C33 C34 -158.8(3) . . . . ?
C45 P32 C33 C38 20.5(3) . . . . ?
C45 P32 C39 C40 -56.6(3) . . . . ?
C45 P32 C39 C44 121.9(3) . . . . ?
C45 P46 O47 Dy1 -11.0(2) . . . . ?
C45 P46 C48 C49 -134.4(3) . . . . ?
C45 P46 C48 C53 48.3(3) . . . . ?
C45 P46 C54 C55 134.7(3) . . . . ?
C45 P46 C54 C59 -48.1(3) . . . . ?
C48 P46 O47 Dy1 -133.08(19) . . . . ?
C48 P46 C45 P32 80.5(2) . . . . ?
C48 P46 C54 C55 -108.1(3) . . . . ?
C48 P46 C54 C59 69.0(3) . . . . ?
C48 C49 C50 C51 -0.1(6) . . . . ?
C49 C48 C53 C52 -0.5(5) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C50 C51 C52 C53 0.2(6) . . . . ?
C51 C52 C53 C48 0.2(6) . . . . ?
C53 C48 C49 C50 0.5(5) . . . . ?
C54 P46 O47 Dy1 106.1(2) . . . . ?
C54 P46 C45 P32 -162.82(17) . . . . ?
C54 P46 C48 C49 110.6(3) . . . . ?
C54 P46 C48 C53 -66.6(3) . . . . ?
C54 C55 C56 C57 0.5(5) . . . . ?
C55 C54 C59 C58 0.1(5) . . . . ?
C55 C56 C57 C58 -0.3(5) . . . . ?
C56 C57 C58 C59 0.0(6) . . . . ?
C57 C58 C59 C54 0.1(6) . . . . ?
C59 C54 C55 C56 -0.4(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 290.2 79.9 '2 C4H8O'
2 0.000 0.000 0.500 22.9 0.0 ?
3 0.000 0.500 0.500 290.2 79.9 '2 C4H8O'
4 0.000 0.500 0.000 22.9 0.0 ?
5 0.089 0.741 0.162 15.2 0.5 ?
6 0.089 0.759 0.662 15.2 0.0 ?
7 0.500 0.500 0.000 290.2 79.9 '2 C4H8O'
8 0.500 0.000 0.500 290.2 79.9 '2 C4H8O'
9 0.411 0.259 0.662 15.2 0.5 ?
10 0.411 0.241 0.162 15.2 0.0 ?
11 0.500 0.000 0.000 22.9 0.0 ?
12 0.500 0.500 0.500 22.9 0.0 ?
13 0.589 0.741 0.338 15.2 0.0 ?
14 0.589 0.759 0.838 15.2 0.4 ?
15 0.911 0.259 0.838 15.2 0.0 ?
16 0.911 0.241 0.338 15.2 1.0 ?
