#------------------------------------------------------------------------------
#$Date: 2022-03-05 01:50:53 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709647.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_7709647
loop_
_publ_author_name
'Lin, Wei-Quan'
'Wang, Dan-Ru'
'Long, Wei-Jian'
'Lin, Li-Shan'
'Tao, Ze-Xian'
'Liu, Jun-Liang'
'Liu, Zhao-Qing'
'Leng, Ji-Dong'
_publ_section_title
;
 Stereoisomeric coordination polymers based on facial and meridional
 six-coordinate dysprosium(III)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00334A
_journal_year                    2022
_chemical_formula_moiety         'C39 H36 Cl3 Dy O3 P3, 1.75(C H4 O)'
_chemical_formula_sum            'C40.75 H43 Cl3 Dy O4.75 P3'
_chemical_formula_weight         970.51
_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     iterative
_audit_creation_date             2021-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-30 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                105.698(3)
_cell_angle_beta                 97.442(3)
_cell_angle_gamma                115.579(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7559(5)
_cell_length_b                   13.5242(6)
_cell_length_c                   14.6360(4)
_cell_measurement_reflns_used    11689
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.6720
_cell_measurement_theta_min      2.6800
_cell_volume                     2102.42(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  59.00   1.00    3.00    --  -11.59  57.00 120.00   98
  2  ω     36.00  66.00   1.00    3.00    --   11.74 178.00 -30.00   30
  3  ω    -56.00 -29.00   1.00    3.00    --   11.74 -37.00 -30.00   27
  4  ω    -18.00  17.00   1.00    3.00    --  -11.59 -99.00-120.00   35
  5  ω    -20.00  53.00   1.00    3.00    --   11.74 -99.00-120.00   73
  6  ω    -82.00  15.00   1.00    3.00    --  -11.59 -57.00 -30.00   97
  7  ω    -68.00 -23.00   1.00    3.00    --  -11.59 125.00 -26.43   45
  8  ω    -85.00  11.00   1.00    3.00    --  -11.59 -37.00  90.00   96
  9  ω     15.00  52.00   1.00    3.00    --  -11.59  37.00 -90.00   37
 10  ω    -92.00  -7.00   1.00    3.00    --  -11.59 -19.00-180.00   85
 11  ω     -3.00  53.00   1.00    3.00    --   11.74 -99.00   0.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0583609000
_diffrn_orient_matrix_UB_12      -0.0327273000
_diffrn_orient_matrix_UB_13      0.0050630000
_diffrn_orient_matrix_UB_21      -0.0051294000
_diffrn_orient_matrix_UB_22      -0.0525627000
_diffrn_orient_matrix_UB_23      -0.0323042000
_diffrn_orient_matrix_UB_31      0.0264718000
_diffrn_orient_matrix_UB_32      -0.0081680000
_diffrn_orient_matrix_UB_33      0.0410698000
_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  0.0664
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37423
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.589
_diffrn_reflns_theta_min         2.025
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             975
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.834
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0499
_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)+(0.0499P)²+1.8852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8528
_reflns_number_total             10482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00334a2.cif
_cod_data_source_block           125-w7
_cod_original_cell_volume        2102.43(15)
_cod_database_code               7709647
_shelx_shelxl_version_number     2017/1
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O5(0.5) H5A(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) O7(0.25)
 H7(0.25) C40(0.25) H40A(0.25) H40B(0.25) H40C(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C20(H20A,H20B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C)
3.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O5(H5A), O7(H7)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.728
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 0.27520(2) 1.01275(2) 0.23123(2) 0.01490(8) Uani 1 1 d . . . . .
Cl1 Cl 0.39678(11) 1.19713(10) 0.40016(8) 0.0227(2) Uani 1 1 d . . . . .
Cl2 Cl 0.06812(10) 0.94856(11) 0.27061(9) 0.0260(3) Uani 1 1 d . . . . .
Cl3 Cl 0.18103(10) 0.83125(10) 0.05933(8) 0.0189(2) Uani 1 1 d . . . . .
P1 P 0.36023(10) 0.84985(10) 0.36931(8) 0.0136(2) Uani 1 1 d . . . . .
P2 P 0.15687(10) 1.16387(10) 0.10951(8) 0.0134(2) Uani 1 1 d . . . . .
P3 P 0.56254(10) 1.12282(10) 0.15326(8) 0.0151(2) Uani 1 1 d . . . . .
O1 O 0.3217(3) 0.9096(3) 0.3089(2) 0.0157(6) Uani 1 1 d . . . . .
O2 O 0.2308(3) 1.1210(3) 0.1597(2) 0.0168(7) Uani 1 1 d . . . . .
O3 O 0.4489(3) 1.0767(3) 0.1852(2) 0.0162(6) Uani 1 1 d . . . . .
C1 C 0.1458(4) 1.2784(4) 0.1970(3) 0.0143(9) Uani 1 1 d . . . . .
C2 C 0.0857(4) 1.3331(4) 0.1654(3) 0.0203(10) Uani 1 1 d . . . . .
H2 H 0.049656 1.309343 0.098250 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0791(5) 1.4229(4) 0.2333(4) 0.0265(11) Uani 1 1 d . . . . .
H3 H 0.040379 1.460479 0.211887 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1312(5) 1.4561(4) 0.3340(4) 0.0260(11) Uani 1 1 d . . . . .
H4 H 0.125287 1.514851 0.379968 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1914(5) 1.4025(5) 0.3658(4) 0.0295(12) Uani 1 1 d . . . . .
H5 H 0.226655 1.426010 0.433040 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1999(4) 1.3133(4) 0.2980(3) 0.0222(10) Uani 1 1 d . . . . .
H6 H 0.240952 1.277583 0.319547 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0036(4) 1.0493(4) 0.0447(3) 0.0158(9) Uani 1 1 d . . . . .
H7A H -0.033254 1.015003 0.090204 0.019 Uiso 1 1 calc R U . . .
H7B H -0.042343 1.083356 0.021115 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2269(4) 1.2210(4) 0.0228(3) 0.0166(9) Uani 1 1 d . . . . .
C9 C 0.3486(4) 1.2523(4) 0.0339(3) 0.0219(10) Uani 1 1 d . . . . .
H9 H 0.390266 1.239474 0.082453 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4063(5) 1.3024(5) -0.0282(4) 0.0296(12) Uani 1 1 d . . . . .
H10 H 0.487615 1.324141 -0.020886 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3451(5) 1.3207(5) -0.1010(4) 0.0324(13) Uani 1 1 d . . . . .
H11 H 0.385029 1.354923 -0.142250 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2242(5) 1.2881(5) -0.1124(4) 0.0294(12) Uani 1 1 d . . . . .
H12 H 0.182646 1.299805 -0.161816 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1641(4) 1.2377(4) -0.0504(3) 0.0222(10) Uani 1 1 d . . . . .
H13 H 0.082648 1.215593 -0.058269 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6624(4) 1.0763(4) 0.2021(3) 0.0162(9) Uani 1 1 d . . . . .
C15 C 0.6129(4) 0.9815(4) 0.2324(3) 0.0221(10) Uani 1 1 d . . . . .
H15 H 0.530735 0.945251 0.228160 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6850(5) 0.9405(5) 0.2690(4) 0.0296(12) Uani 1 1 d . . . . .
H16 H 0.651798 0.877307 0.289799 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8079(5) 0.9948(5) 0.2745(3) 0.0276(12) Uani 1 1 d . . . . .
H17 H 0.856750 0.967280 0.298599 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8569(4) 1.0884(5) 0.2445(3) 0.0232(11) Uani 1 1 d . . . . .
H18 H 0.939132 1.124861 0.249254 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7844(4) 1.1294(4) 0.2068(3) 0.0213(10) Uani 1 1 d . . . . .
H19 H 0.817519 1.191804 0.185094 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5317(4) 1.0679(4) 0.0210(3) 0.0176(9) Uani 1 1 d . . . . .
H20A H 0.480278 1.093806 -0.008069 0.021 Uiso 1 1 calc R U . . .
H20B H 0.607063 1.099449 0.003467 0.021 Uiso 1 1 calc R U . . .
C21 C 0.6383(4) 1.2809(4) 0.1928(3) 0.0189(10) Uani 1 1 d . . . . .
C22 C 0.6102(5) 1.3421(4) 0.2693(3) 0.0242(11) Uani 1 1 d . . . . .
H22 H 0.553032 1.301269 0.297766 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6668(5) 1.4637(5) 0.3034(4) 0.0311(13) Uani 1 1 d . . . . .
H23 H 0.648422 1.504675 0.354990 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7509(6) 1.5240(5) 0.2603(4) 0.0394(15) Uani 1 1 d . . . . .
H24 H 0.789386 1.605838 0.283396 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7780(5) 1.4635(5) 0.1831(4) 0.0354(13) Uani 1 1 d . . . . .
H25 H 0.833598 1.504879 0.153807 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7232(5) 1.3418(4) 0.1489(4) 0.0278(11) Uani 1 1 d . . . . .
H26 H 0.742519 1.301223 0.097697 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3736(4) 0.7312(4) 0.2893(3) 0.0158(9) Uani 1 1 d . . . . .
C28 C 0.3199(4) 0.6911(4) 0.1879(3) 0.0216(10) Uani 1 1 d . . . . .
H28 H 0.282272 0.727486 0.162757 0.026 Uiso 1 1 calc R U . . .
C29 C 0.3237(5) 0.5965(4) 0.1255(3) 0.0260(11) Uani 1 1 d . . . . .
H29 H 0.288779 0.569712 0.057758 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3777(5) 0.5418(4) 0.1615(4) 0.0257(11) Uani 1 1 d . . . . .
H30 H 0.378319 0.477458 0.118301 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4323(5) 0.5819(4) 0.2631(4) 0.0265(11) Uani 1 1 d . . . . .
H31 H 0.470405 0.545497 0.287576 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4290(4) 0.6763(4) 0.3265(3) 0.0214(10) Uani 1 1 d . . . . .
H32 H 0.463955 0.703033 0.394262 0.026 Uiso 1 1 calc R U . . .
C33 C 0.2521(4) 0.7897(4) 0.4331(3) 0.0196(10) Uani 1 1 d . . . . .
C34 C 0.1363(5) 0.7757(5) 0.4054(4) 0.0289(12) Uani 1 1 d . . . . .
H34 H 0.115833 0.799614 0.355110 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0519(5) 0.7261(6) 0.4528(4) 0.0419(15) Uani 1 1 d . . . . .
H35 H -0.025364 0.716740 0.434431 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0818(5) 0.6905(5) 0.5272(4) 0.0309(12) Uani 1 1 d . . . . .
H36 H 0.024349 0.657093 0.558532 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1946(5) 0.7037(4) 0.5554(3) 0.0232(11) Uani 1 1 d . . . . .
H37 H 0.213602 0.678920 0.605537 0.028 Uiso 1 1 calc R U . . .
C38 C 0.2818(4) 0.7542(4) 0.5092(3) 0.0204(10) Uani 1 1 d . . . . .
H38 H 0.359091 0.764222 0.528954 0.025 Uiso 1 1 calc R U . . .
C39 C 0.5035(4) 0.9510(4) 0.4611(3) 0.0157(9) Uani 1 1 d . . . . .
H39A H 0.528976 0.908344 0.493927 0.019 Uiso 1 1 calc R U . . .
H39B H 0.563895 0.986300 0.428955 0.019 Uiso 1 1 calc R U . . .
O4 O 0.2426(7) 1.2508(7) 0.5553(7) 0.143(3) Uani 1 1 d . . . . .
H4A H 0.306101 1.249793 0.553239 0.214 Uiso 1 1 calc R U . . .
C41 C 0.1526(9) 1.1395(7) 0.5388(6) 0.071(2) Uani 1 1 d . . . . .
H41A H 0.091422 1.111888 0.478368 0.106 Uiso 1 1 calc R U . . .
H41B H 0.117110 1.141137 0.592828 0.106 Uiso 1 1 calc R U . . .
H41C H 0.186142 1.087582 0.533712 0.106 Uiso 1 1 calc R U . . .
O5 O -0.0044(9) 0.5965(7) 0.0931(8) 0.055(3) Uani 0.5 1 d . . P A -1
H5A H 0.052410 0.661454 0.102900 0.083 Uiso 0.5 1 calc R U P A -1
C42 C -0.0001(16) 0.5112(14) 0.0175(9) 0.038(3) Uiso 0.5 1 d . . P A -1
H42A H 0.034358 0.544866 -0.028458 0.057 Uiso 0.5 1 calc R U P A -1
H42B H -0.080637 0.446795 -0.016312 0.057 Uiso 0.5 1 calc R U P A -1
H42C H 0.049013 0.483196 0.045090 0.057 Uiso 0.5 1 calc R U P A -1
O7 O 0.3992(16) 1.4119(15) 0.5324(12) 0.045(4) Uiso 0.25 1 d . . P B -1
H7 H 0.388219 1.344688 0.509247 0.068 Uiso 0.25 1 calc R U P B -1
C40 C 0.495(4) 1.486(3) 0.510(3) 0.053(8) Uiso 0.25 1 d . . P B -1
H40A H 0.466852 1.493754 0.449709 0.079 Uiso 0.25 1 calc R U P B -1
H40B H 0.549016 1.454154 0.501462 0.079 Uiso 0.25 1 calc R U P B -1
H40C H 0.536586 1.561243 0.562630 0.079 Uiso 0.25 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 Dy1 Cl3 172.59(4) . . ?
Cl2 Dy1 Cl1 94.06(4) . . ?
Cl2 Dy1 Cl3 93.10(4) . . ?
O1 Dy1 Cl1 87.14(8) . . ?
O1 Dy1 Cl2 92.36(8) . . ?
O1 Dy1 Cl3 90.65(8) . . ?
O1 Dy1 O3 93.84(11) . . ?
O2 Dy1 Cl1 90.66(8) . . ?
O2 Dy1 Cl2 87.14(9) . . ?
O2 Dy1 Cl3 91.61(8) . . ?
O2 Dy1 O1 177.71(10) . . ?
O2 Dy1 O3 86.71(11) . . ?
O3 Dy1 Cl1 87.49(8) . . ?
O3 Dy1 Cl2 173.67(7) . . ?
O3 Dy1 Cl3 85.60(8) . . ?
O1 P1 C27 109.88(19) . . ?
O1 P1 C33 111.4(2) . . ?
O1 P1 C39 111.56(19) . . ?
C33 P1 C27 108.1(2) . . ?
C33 P1 C39 107.2(2) . . ?
C39 P1 C27 108.5(2) . . ?
O2 P2 C1 111.74(18) . . ?
O2 P2 C7 112.50(19) . . ?
O2 P2 C8 109.6(2) . . ?
C1 P2 C7 105.9(2) . . ?
C1 P2 C8 108.3(2) . . ?
C7 P2 C8 108.7(2) . . ?
O3 P3 C14 109.75(19) . . ?
O3 P3 C20 112.1(2) . . ?
O3 P3 C21 111.4(2) . . ?
C14 P3 C21 110.1(2) . . ?
C20 P3 C14 107.0(2) . . ?
C20 P3 C21 106.3(2) . . ?
P1 O1 Dy1 174.91(19) . . ?
P2 O2 Dy1 160.0(2) . . ?
P3 O3 Dy1 177.39(19) . . ?
C2 C1 P2 120.7(3) . . ?
C2 C1 C6 120.1(4) . . ?
C6 C1 P2 119.2(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
P2 C7 H7A 109.1 . . ?
P2 C7 H7B 109.1 . . ?
C7 C7 P2 112.5(4) 2_575 . ?
C7 C7 H7A 109.1 2_575 . ?
C7 C7 H7B 109.1 2_575 . ?
H7A C7 H7B 107.8 . . ?
C9 C8 P2 117.9(3) . . ?
C13 C8 P2 121.4(4) . . ?
C13 C8 C9 120.7(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.2(5) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 P3 117.8(3) . . ?
C19 C14 P3 122.2(4) . . ?
C19 C14 C15 120.0(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.4(4) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
P3 C20 H20A 109.5 . . ?
P3 C20 H20B 109.5 . . ?
C20 C20 P3 110.7(4) 2_675 . ?
C20 C20 H20A 109.5 2_675 . ?
C20 C20 H20B 109.5 2_675 . ?
H20A C20 H20B 108.1 . . ?
C22 C21 P3 117.9(4) . . ?
C22 C21 C26 120.2(4) . . ?
C26 C21 P3 121.9(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.6 . . ?
C25 C26 C21 118.8(5) . . ?
C25 C26 H26 120.6 . . ?
C28 C27 P1 117.8(3) . . ?
C32 C27 P1 121.8(3) . . ?
C32 C27 C28 120.4(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.3(5) . . ?
C32 C31 H31 120.4 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P1 119.9(4) . . ?
C34 C33 C38 119.5(5) . . ?
C38 C33 P1 120.6(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(4) . . ?
C37 C38 H38 120.2 . . ?
P1 C39 H39A 109.2 . . ?
P1 C39 H39B 109.2 . . ?
C39 C39 P1 111.8(4) 2_676 . ?
C39 C39 H39A 109.2 2_676 . ?
C39 C39 H39B 109.2 2_676 . ?
H39A C39 H39B 107.9 . . ?
C41 O4 H4A 109.5 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O5 H5A 109.5 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 O7 H7 109.5 . . ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 Cl1 2.6584(11) . ?
Dy1 Cl2 2.5978(12) . ?
Dy1 Cl3 2.6698(11) . ?
Dy1 O1 2.234(3) . ?
Dy1 O2 2.226(3) . ?
Dy1 O3 2.271(3) . ?
P1 O1 1.513(3) . ?
P1 C27 1.802(4) . ?
P1 C33 1.792(5) . ?
P1 C39 1.797(4) . ?
P2 O2 1.513(3) . ?
P2 C1 1.794(4) . ?
P2 C7 1.797(4) . ?
P2 C8 1.799(5) . ?
P3 O3 1.504(3) . ?
P3 C14 1.797(4) . ?
P3 C20 1.797(4) . ?
P3 C21 1.800(5) . ?
C1 C2 1.390(6) . ?
C1 C6 1.400(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(7) . ?
C6 H6 0.9300 . ?
C7 C7 1.554(8) 2_575 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.395(7) . ?
C8 C13 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(6) . ?
C14 C19 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(6) . ?
C19 H19 0.9300 . ?
C20 C20 1.543(9) 2_675 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.388(7) . ?
C21 C26 1.401(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(6) . ?
C27 C32 1.386(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(7) . ?
C33 C38 1.397(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.364(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(7) . ?
C38 H38 0.9300 . ?
C39 C39 1.539(8) 2_676 ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O4 H4A 0.8200 . ?
O4 C41 1.372(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O5 H5A 0.8200 . ?
O5 C42 1.393(16) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O7 H7 0.8200 . ?
O7 C40 1.35(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
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 C27 C28 C29 -176.8(4) . . . . ?
P1 C27 C32 C31 176.9(4) . . . . ?
P1 C33 C34 C35 178.1(4) . . . . ?
P1 C33 C38 C37 -177.7(4) . . . . ?
P2 C1 C2 C3 -179.0(4) . . . . ?
P2 C1 C6 C5 179.9(4) . . . . ?
P2 C8 C9 C10 -176.4(4) . . . . ?
P2 C8 C13 C12 176.6(4) . . . . ?
P3 C14 C15 C16 178.9(4) . . . . ?
P3 C14 C19 C18 -179.3(3) . . . . ?
P3 C21 C22 C23 179.2(4) . . . . ?
P3 C21 C26 C25 180.0(4) . . . . ?
O1 P1 C27 C28 -16.0(4) . . . . ?
O1 P1 C27 C32 167.6(4) . . . . ?
O1 P1 C33 C34 15.6(5) . . . . ?
O1 P1 C33 C38 -165.8(4) . . . . ?
O1 P1 C39 C39 64.4(5) . . . 2_676 ?
O2 P2 C1 C2 177.3(4) . . . . ?
O2 P2 C1 C6 -1.9(4) . . . . ?
O2 P2 C7 C7 -66.0(4) . . . 2_575 ?
O2 P2 C8 C9 -19.2(4) . . . . ?
O2 P2 C8 C13 163.2(4) . . . . ?
O3 P3 C14 C15 19.3(4) . . . . ?
O3 P3 C14 C19 -162.9(4) . . . . ?
O3 P3 C20 C20 -59.1(5) . . . 2_675 ?
O3 P3 C21 C22 19.4(4) . . . . ?
O3 P3 C21 C26 -160.6(4) . . . . ?
C1 P2 O2 Dy1 94.1(5) . . . . ?
C1 P2 C7 C7 171.7(4) . . . 2_575 ?
C1 P2 C8 C9 102.9(4) . . . . ?
C1 P2 C8 C13 -74.7(4) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
C2 C3 C4 C5 1.6(8) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C4 C5 C6 C1 -0.4(8) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
C7 P2 O2 Dy1 -24.9(6) . . . . ?
C7 P2 C1 C2 -59.8(4) . . . . ?
C7 P2 C1 C6 121.0(4) . . . . ?
C7 P2 C8 C9 -142.4(4) . . . . ?
C7 P2 C8 C13 39.9(4) . . . . ?
C8 P2 O2 Dy1 -145.9(5) . . . . ?
C8 P2 C1 C2 56.6(4) . . . . ?
C8 P2 C1 C6 -122.6(4) . . . . ?
C8 P2 C7 C7 55.6(5) . . . 2_575 ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C9 C8 C13 C12 -1.0(7) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C11 C12 C13 C8 0.1(8) . . . . ?
C13 C8 C9 C10 1.3(7) . . . . ?
C14 P3 C20 C20 61.3(5) . . . 2_675 ?
C14 P3 C21 C22 -102.6(4) . . . . ?
C14 P3 C21 C26 77.3(4) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C14 C19 C18 -1.5(7) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C17 C18 C19 C14 1.5(7) . . . . ?
C19 C14 C15 C16 1.0(7) . . . . ?
C20 P3 C14 C15 -102.5(4) . . . . ?
C20 P3 C14 C19 75.3(4) . . . . ?
C20 P3 C21 C22 141.8(4) . . . . ?
C20 P3 C21 C26 -38.3(4) . . . . ?
C21 P3 C14 C15 142.3(4) . . . . ?
C21 P3 C14 C19 -39.9(4) . . . . ?
C21 P3 C20 C20 179.0(4) . . . 2_675 ?
C21 C22 C23 C24 0.6(7) . . . . ?
C22 C21 C26 C25 -0.1(7) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C26 -1.2(9) . . . . ?
C24 C25 C26 C21 1.0(8) . . . . ?
C26 C21 C22 C23 -0.7(7) . . . . ?
C27 P1 C33 C34 -105.2(4) . . . . ?
C27 P1 C33 C38 73.3(4) . . . . ?
C27 P1 C39 C39 -174.4(4) . . . 2_676 ?
C27 C28 C29 C30 0.6(8) . . . . ?
C28 C27 C32 C31 0.6(7) . . . . ?
C28 C29 C30 C31 -0.9(8) . . . . ?
C29 C30 C31 C32 1.1(8) . . . . ?
C30 C31 C32 C27 -0.9(7) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
C33 P1 C27 C28 105.9(4) . . . . ?
C33 P1 C27 C32 -70.6(4) . . . . ?
C33 P1 C39 C39 -57.9(5) . . . 2_676 ?
C33 C34 C35 C36 -0.1(9) . . . . ?
C34 C33 C38 C37 0.9(7) . . . . ?
C34 C35 C36 C37 0.1(9) . . . . ?
C35 C36 C37 C38 0.3(8) . . . . ?
C36 C37 C38 C33 -0.8(7) . . . . ?
C38 C33 C34 C35 -0.5(8) . . . . ?
C39 P1 C27 C28 -138.2(4) . . . . ?
C39 P1 C27 C32 45.4(4) . . . . ?
C39 P1 C33 C34 138.0(4) . . . . ?
C39 P1 C33 C38 -43.5(4) . . . . ?
