#------------------------------------------------------------------------------
#$Date: 2022-03-05 01:50:53 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709649.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_7709649
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'
_chemical_formula_sum            'C39 H36 Cl3 Dy O3 P3'
_chemical_formula_weight         914.44
_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
_audit_creation_date             2021-12-21
_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                96.8320(10)
_cell_angle_beta                 98.5820(10)
_cell_angle_gamma                115.4380(10)
_cell_formula_units_Z            2
_cell_length_a                   11.92540(10)
_cell_length_b                   12.06370(10)
_cell_length_c                   15.12950(10)
_cell_measurement_reflns_used    34122
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0160
_cell_measurement_theta_min      3.0510
_cell_volume                     1902.29(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_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  22.00   0.50    0.10    --  -47.45  56.00-105.00  122
  2  ω   -116.00 -90.00   0.50    0.10    --  -47.45 -56.00 111.00   52
  3  ω    -87.00 -33.00   0.50    0.10    --  -47.45 -56.00 111.00  108
  4  ω     34.00  71.00   0.50    0.10    --   47.45  56.00-105.00   74
  5  ω   -130.00 -87.00   0.50    0.25    -- -102.00 -56.00 111.00   86
  6  ω   -172.00-136.00   0.50    0.25    -- -102.00 -56.00 111.00   72
  7  ω    -82.00 -30.00   0.50    0.25    -- -102.00  56.00-105.00  104
  8  ω    126.00 166.00   0.50    0.25    --  104.75  56.00-105.00   80
  9  ω    -93.00 -35.00   0.50    0.10    --  -47.45 -37.00-120.00  116
 10  ω     25.00  62.00   0.50    0.10    --   47.45  77.00 150.00   74
 11  ω     36.00  81.00   0.50    0.10    --   47.45  19.00  60.00   90
 12  ω     25.00  51.00   0.50    0.10    --   47.45  77.00 -90.00   52
 13  ω     35.00 111.00   0.50    0.10    --   47.45  37.00 -90.00  152
 14  ω     40.00 103.00   0.50    0.10    --   47.45  37.00 120.00  126
 15  ω     16.00  95.00   0.50    0.10    --   47.45-125.00 120.00  158
 16  ω     25.00  65.00   0.50    0.10    --   47.45  77.00  30.00   80
 17  ω     35.00  95.00   0.50    0.10    --   47.45  37.00-150.00  120
 18  ω     36.00  61.00   0.50    0.10    --   47.45  37.00  60.00   50
 19  ω     26.00  82.00   0.50    0.10    --   47.45  77.00 -60.00  112
 20  ω     26.00  70.00   0.50    0.10    --   47.45  77.00-180.00   88
 21  ω     26.00  65.00   0.50    0.10    --   47.45  77.00 -30.00   78
 22  ω     26.00  72.00   0.50    0.10    --   47.45  77.00  90.00   92
 23  ω     34.00  75.00   0.50    0.10    --   47.45  57.00 -60.00   82
 24  ω     82.00 122.00   0.50    0.10    --   47.45  19.00  60.00   80
 25  ω     39.00  95.00   0.50    0.10    --   47.45-125.00 -90.00  112
 26  ω     25.00  71.00   0.50    0.10    --   47.45  77.00-150.00   92
 27  ω    -24.00  55.00   0.50    0.10    --   47.45 -56.00 111.00  158
 28  ω   -175.00-113.00   0.50    0.25    -- -102.00 -71.00 145.85  124
 29  ω   -104.00 -77.00   0.50    0.25    -- -102.00 -82.00  60.96   54
 30  ω   -117.00 -29.00   0.50    0.25    -- -102.00  61.00  90.00  176
 31  ω   -118.00 -83.00   0.50    0.25    -- -102.00 -67.00   0.32   70
 32  ω   -110.00 -85.00   0.50    0.25    -- -102.00 -62.00-173.49   50
 33  ω   -173.00 -85.00   0.50    0.25    -- -102.00 -61.00  77.71  176
 34  ω   -168.00-142.00   0.50    0.25    -- -102.00 -76.00 175.13   52
 35  ω   -138.00 -79.00   0.50    0.25    -- -102.00 -76.00 175.13  118
 36  ω   -108.00 -81.00   0.50    0.25    -- -102.00 -72.00 -53.55   54
 37  ω   -103.00 -77.00   0.50    0.25    -- -102.00 -81.00   5.42   52
 38  ω   -175.00-125.00   0.50    0.25    -- -102.00 -61.00-150.00  100
 39  ω   -174.00-147.00   0.50    0.25    -- -102.00 -62.00-173.49   54
 40  ω   -174.00 -80.00   0.50    0.25    -- -102.00 -74.00-103.45  188
 41  ω   -105.00 -79.00   0.50    0.25    -- -102.00 -76.00 -19.58   52
 42  ω   -104.00 -79.00   0.50    0.25    -- -102.00 -77.00  90.00   50
 43  ω   -165.00-138.00   0.50    0.25    -- -102.00 -76.00 -19.58   54
 44  ω   -104.00 -79.00   0.50    0.25    -- -102.00 -77.00 120.00   50
 45  ω   -106.00 -79.00   0.50    0.25    -- -102.00 -76.00 -63.43   54
 46  ω   -108.00 -79.00   0.50    0.25    -- -102.00 -77.00 -90.00   58
 47  ω   -171.00-131.00   0.50    0.25    -- -102.00 -77.00 120.00   80
 48  ω   -105.00 -77.00   0.50    0.25    -- -102.00 -81.00  47.04   56
 49  ω   -106.00 -81.00   0.50    0.25    -- -102.00 -73.00 101.49   50
 50  ω   -131.00 -79.00   0.50    0.25    -- -102.00 -77.00 164.04  104
 51  ω   -158.00-132.00   0.50    0.25    -- -102.00 -81.00  47.04   52
 52  ω   -172.00 -79.00   0.50    0.25    -- -102.00 -77.00  30.00  186
 53  ω   -110.00 -85.00   0.50    0.25    -- -102.00 -61.00 125.14   50
 54  ω   -104.00 -79.00   0.50    0.25    -- -102.00 -76.00-170.60   50
 55  ω   -105.00 -80.00   0.50    0.25    -- -102.00 -74.00 -82.49   50
 56  ω   -125.00 -80.00   0.50    0.25    -- -102.00 -74.00 -36.54   90
 57  ω   -106.00 -80.00   0.50    0.25    -- -102.00 -75.00-119.12   52
 58  ω   -170.00-144.00   0.50    0.25    -- -102.00 -74.00 -36.54   52
 59  ω   -121.00 -84.00   0.50    0.25    -- -102.00 -64.00  59.29   74
 60  ω   -110.00 -85.00   0.50    0.25    -- -102.00 -61.00-150.00   50
 61  ω   -170.00 -90.00   0.50    0.25    -- -102.00 -57.00 -87.93  160
 62  ω   -155.00-124.00   0.50    0.25    -- -102.00 -61.00 -30.00   62
 63  ω   -123.00 -86.00   0.50    0.25    -- -102.00 -61.00 -30.00   74
 64  ω   -110.00 -85.00   0.50    0.25    -- -102.00 -62.00   5.78   50
 65  ω   -170.00 -85.00   0.50    0.25    -- -102.00 -65.00 -55.42  170
 66  ω   -107.00 -82.00   0.50    0.25    -- -102.00 -71.00  72.61   50
 67  ω   -173.00 -81.00   0.50    0.25    -- -102.00 -72.00  57.32  184
 68  ω   -107.00 -82.00   0.50    0.25    -- -102.00 -71.00 145.85   50
 69  ω   -145.00 -90.00   0.50    0.25    -- -102.00 -45.00-180.00  110
 70  ω     45.00 107.00   0.50    0.25    --  104.75 -94.00 120.00  124
 71  ω     38.00 109.00   0.50    0.25    --  104.75 -94.00 -30.00  142
 72  ω     41.00 126.00   0.50    0.25    --  104.75 -77.00 120.00  170
 73  ω     79.00 104.00   0.50    0.25    --  104.75 -94.00-150.00   50
 74  ω     89.00 115.00   0.50    0.25    --  104.75-125.00  90.00   52
 75  ω     54.00  79.00   0.50    0.25    --  104.75-125.00  90.00   50
 76  ω     89.00 114.00   0.50    0.25    --  104.75  61.00-150.00   50
 77  ω     34.00 106.00   0.50    0.25    --  104.75 -94.00 -60.00  144
 78  ω     52.00  77.00   0.50    0.25    --  104.75 -56.00 111.00   50
;
_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      0.1269580000
_diffrn_orient_matrix_UB_12      0.0798478000
_diffrn_orient_matrix_UB_13      0.0702603000
_diffrn_orient_matrix_UB_21      -0.0265380000
_diffrn_orient_matrix_UB_22      0.1144897000
_diffrn_orient_matrix_UB_23      0.0037014000
_diffrn_orient_matrix_UB_31      -0.0686751000
_diffrn_orient_matrix_UB_32      -0.0372970000
_diffrn_orient_matrix_UB_33      0.0782267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46309
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.455
_diffrn_reflns_theta_min         3.018
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0313
_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)+(0.0597P)²+1.5449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7450
_reflns_number_total             7672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00334a2.cif
_cod_data_source_block           wdr139-s6
_cod_database_code               7709649
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H Dy P O 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   0.402
_shelx_estimated_absorpt_t_min   0.336
_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:
 C13(H13A,H13B), C26(H26A,H26B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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 2.723
_oxdiff_exptl_absorpt_empirical_full_min 0.555
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 0.29072(2) 0.85215(2) 0.70908(2) 0.01211(6) Uani 1 1 d . . . . .
Cl1 Cl 0.17058(6) 0.88463(6) 0.56271(4) 0.02023(14) Uani 1 1 d . . . . .
Cl2 Cl 0.46061(6) 1.09134(6) 0.76155(4) 0.01651(13) Uani 1 1 d . . . . .
Cl3 Cl 0.14214(6) 0.87195(6) 0.81495(5) 0.02102(14) Uani 1 1 d . . . . .
P1 P 0.49511(6) 0.83487(6) 0.55136(4) 0.01305(13) Uani 1 1 d . . . . .
P2 P 0.44886(6) 0.80956(6) 0.92454(4) 0.01348(14) Uani 1 1 d . . . . .
P3 P 0.08857(6) 0.50121(6) 0.63805(4) 0.01267(13) Uani 1 1 d . . . . .
O1 O 0.42349(19) 0.82992(18) 0.62616(13) 0.0168(4) Uani 1 1 d . . . . .
O2 O 0.40064(19) 0.81364(18) 0.82784(13) 0.0162(4) Uani 1 1 d . . . . .
O3 O 0.17302(18) 0.64036(18) 0.66949(13) 0.0151(4) Uani 1 1 d . . . . .
C1 C 0.6608(3) 0.8950(3) 0.6028(2) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.7442(3) 0.8727(3) 0.5562(2) 0.0211(6) Uani 1 1 d . . . . .
H2 H 0.714865 0.829421 0.494189 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8707(3) 0.9140(3) 0.6008(3) 0.0272(7) Uani 1 1 d . . . . .
H3 H 0.926948 0.896845 0.569835 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9140(3) 0.9803(3) 0.6907(3) 0.0296(7) Uani 1 1 d . . . . .
H4 H 0.999794 1.007873 0.721340 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8328(3) 1.0063(3) 0.7357(2) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.863971 1.054039 0.796485 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7058(3) 0.9633(3) 0.6929(2) 0.0214(6) Uani 1 1 d . . . . .
H6 H 0.649945 0.980201 0.724547 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4400(3) 0.6808(3) 0.48474(19) 0.0151(5) Uani 1 1 d . . . . .
C8 C 0.4583(3) 0.6584(3) 0.3963(2) 0.0200(6) Uani 1 1 d . . . . .
H8 H 0.499942 0.726600 0.368000 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4154(3) 0.5361(3) 0.3504(2) 0.0226(6) Uani 1 1 d . . . . .
H9 H 0.428495 0.520769 0.290642 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3535(3) 0.4360(3) 0.3909(2) 0.0209(6) Uani 1 1 d . . . . .
H10 H 0.323825 0.352518 0.358795 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3348(3) 0.4580(3) 0.4785(2) 0.0203(6) Uani 1 1 d . . . . .
H11 H 0.292346 0.389461 0.506210 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3781(3) 0.5795(3) 0.5254(2) 0.0174(5) Uani 1 1 d . . . . .
H12 H 0.365653 0.594254 0.585424 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4757(3) 0.9324(2) 0.47475(18) 0.0162(5) Uani 1 1 d . . . . .
H13A H 0.523083 0.931476 0.426425 0.019 Uiso 1 1 calc R U . . .
H13B H 0.384472 0.897709 0.445005 0.019 Uiso 1 1 calc R U . . .
C14 C 0.6393(3) 0.7822(3) 0.8574(2) 0.0226(6) Uani 1 1 d . . . . .
H14 H 0.580172 0.751740 0.800132 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7606(3) 0.7918(3) 0.8633(2) 0.0272(7) Uani 1 1 d . . . . .
H15 H 0.783758 0.766545 0.809906 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8477(3) 0.8378(3) 0.9460(3) 0.0281(7) Uani 1 1 d . . . . .
H16 H 0.931328 0.846530 0.949051 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8132(3) 0.8714(3) 1.0247(2) 0.0275(7) Uani 1 1 d . . . . .
H17 H 0.872702 0.901026 1.081808 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6916(3) 0.8617(3) 1.0205(2) 0.0223(6) Uani 1 1 d . . . . .
H18 H 0.668292 0.884998 1.074486 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6046(3) 0.8178(3) 0.93672(19) 0.0163(5) Uani 1 1 d . . . . .
C20 C 0.3438(3) 0.6651(3) 0.95191(18) 0.0157(5) Uani 1 1 d . . . . .
C21 C 0.3884(3) 0.5909(3) 0.9952(2) 0.0193(6) Uani 1 1 d . . . . .
H21 H 0.477198 0.619799 1.016717 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3014(3) 0.4745(3) 1.0066(2) 0.0224(6) Uani 1 1 d . . . . .
H22 H 0.331146 0.423375 1.035514 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1719(3) 0.4327(3) 0.9759(2) 0.0232(6) Uani 1 1 d . . . . .
H23 H 0.113336 0.352618 0.983302 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1269(3) 0.5069(3) 0.9344(2) 0.0238(6) Uani 1 1 d . . . . .
H24 H 0.037904 0.477947 0.914055 0.029 Uiso 1 1 calc R U . . .
C25 C 0.2123(3) 0.6233(3) 0.9225(2) 0.0195(6) Uani 1 1 d . . . . .
H25 H 0.181725 0.674503 0.894638 0.023 Uiso 1 1 calc R U . . .
C26 C 0.4547(3) 0.9349(3) 1.00611(19) 0.0172(5) Uani 1 1 d . . . . .
H26A H 0.367972 0.927971 0.999905 0.021 Uiso 1 1 calc R U . . .
H26B H 0.482163 0.925261 1.068560 0.021 Uiso 1 1 calc R U . . .
C27 C 0.1719(3) 0.4131(3) 0.66887(19) 0.0160(5) Uani 1 1 d . . . . .
C28 C 0.2792(3) 0.4721(3) 0.74103(19) 0.0199(6) Uani 1 1 d . . . . .
H28 H 0.310562 0.558132 0.767872 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3398(3) 0.4044(3) 0.7732(2) 0.0267(7) Uani 1 1 d . . . . .
H29 H 0.412118 0.444013 0.822731 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2955(3) 0.2792(3) 0.7335(2) 0.0286(7) Uani 1 1 d . . . . .
H30 H 0.337047 0.233218 0.756292 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1904(3) 0.2211(3) 0.6606(2) 0.0242(6) Uani 1 1 d . . . . .
H31 H 0.161207 0.135786 0.632796 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1276(3) 0.2872(3) 0.6281(2) 0.0195(6) Uani 1 1 d . . . . .
H32 H 0.055228 0.247214 0.578609 0.023 Uiso 1 1 calc R U . . .
C33 C -0.0446(3) 0.4519(3) 0.69253(18) 0.0154(5) Uani 1 1 d . . . . .
C34 C -0.0633(3) 0.5443(3) 0.74336(19) 0.0176(5) Uani 1 1 d . . . . .
H34 H -0.013243 0.630218 0.742787 0.021 Uiso 1 1 calc R U . . .
C35 C -0.1559(3) 0.5098(3) 0.7950(2) 0.0224(6) Uani 1 1 d . . . . .
H35 H -0.167932 0.572644 0.830516 0.027 Uiso 1 1 calc R U . . .
C36 C -0.2302(3) 0.3851(3) 0.7950(2) 0.0218(6) Uani 1 1 d . . . . .
H36 H -0.292228 0.362402 0.831151 0.026 Uiso 1 1 calc R U . . .
C37 C -0.2143(3) 0.2926(3) 0.7421(2) 0.0244(6) Uani 1 1 d . . . . .
H37 H -0.267253 0.206692 0.740651 0.029 Uiso 1 1 calc R U . . .
C38 C -0.1209(3) 0.3257(3) 0.6911(2) 0.0214(6) Uani 1 1 d . . . . .
H38 H -0.109304 0.262579 0.655664 0.026 Uiso 1 1 calc R U . . .
C39 C 0.0311(3) 0.4593(2) 0.51561(18) 0.0148(5) Uani 1 1 d . . . . .
H39A H 0.102900 0.471962 0.485733 0.018 Uiso 1 1 calc R U . . .
H39B H -0.031964 0.369649 0.497338 0.018 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 Cl2 94.41(2) . . ?
Cl1 Dy1 Cl3 96.06(2) . . ?
Cl3 Dy1 Cl2 94.03(2) . . ?
O1 Dy1 Cl1 87.89(5) . . ?
O1 Dy1 Cl2 86.55(5) . . ?
O1 Dy1 Cl3 175.95(5) . . ?
O1 Dy1 O2 87.51(7) . . ?
O1 Dy1 O3 86.98(7) . . ?
O2 Dy1 Cl1 174.85(5) . . ?
O2 Dy1 Cl2 87.62(5) . . ?
O2 Dy1 Cl3 88.51(5) . . ?
O3 Dy1 Cl1 92.28(5) . . ?
O3 Dy1 Cl2 170.51(5) . . ?
O3 Dy1 Cl3 91.94(5) . . ?
O3 Dy1 O2 85.17(7) . . ?
O1 P1 C1 108.52(12) . . ?
O1 P1 C7 110.39(12) . . ?
O1 P1 C13 112.33(12) . . ?
C1 P1 C13 109.36(13) . . ?
C7 P1 C1 108.49(12) . . ?
C7 P1 C13 107.68(12) . . ?
O2 P2 C19 109.67(13) . . ?
O2 P2 C20 109.86(12) . . ?
O2 P2 C26 112.12(12) . . ?
C19 P2 C26 109.74(13) . . ?
C20 P2 C19 108.55(13) . . ?
C20 P2 C26 106.80(13) . . ?
O3 P3 C27 111.51(12) . . ?
O3 P3 C33 110.35(12) . . ?
O3 P3 C39 111.14(12) . . ?
C27 P3 C33 106.26(13) . . ?
C27 P3 C39 107.76(12) . . ?
C33 P3 C39 109.66(13) . . ?
P1 O1 Dy1 161.83(12) . . ?
P2 O2 Dy1 159.07(13) . . ?
P3 O3 Dy1 175.88(12) . . ?
C2 C1 P1 121.7(2) . . ?
C6 C1 P1 118.5(2) . . ?
C6 C1 C2 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 P1 123.3(2) . . ?
C12 C7 P1 117.1(2) . . ?
C12 C7 C8 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
P1 C13 H13A 109.3 . . ?
P1 C13 H13B 109.3 . . ?
C13 C13 P1 111.5(2) 2_676 . ?
C13 C13 H13A 109.3 2_676 . ?
C13 C13 H13B 109.3 2_676 . ?
H13A C13 H13B 108.0 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C19 119.6(3) . . ?
C19 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 P2 117.7(2) . . ?
C18 C19 P2 122.4(2) . . ?
C18 C19 C14 119.9(3) . . ?
C21 C20 P2 122.5(2) . . ?
C21 C20 C25 119.9(3) . . ?
C25 C20 P2 117.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
P2 C26 H26A 109.0 . . ?
P2 C26 H26B 109.0 . . ?
C26 C26 P2 113.0(3) 2_677 . ?
C26 C26 H26A 109.0 2_677 . ?
C26 C26 H26B 109.0 2_677 . ?
H26A C26 H26B 107.8 . . ?
C28 C27 P3 117.3(2) . . ?
C28 C27 C32 120.1(3) . . ?
C32 C27 P3 122.4(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C34 C33 P3 118.1(2) . . ?
C38 C33 P3 121.6(2) . . ?
C38 C33 C34 120.1(3) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
P3 C39 H39A 109.7 . . ?
P3 C39 H39B 109.7 . . ?
C39 C39 P3 110.0(2) 2_566 . ?
C39 C39 H39A 109.7 2_566 . ?
C39 C39 H39B 109.7 2_566 . ?
H39A C39 H39B 108.2 . . ?
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 2.6177(6) . ?
Dy1 Cl2 2.6484(6) . ?
Dy1 Cl3 2.6232(7) . ?
Dy1 O1 2.243(2) . ?
Dy1 O2 2.2762(18) . ?
Dy1 O3 2.2718(19) . ?
P1 O1 1.508(2) . ?
P1 C1 1.792(3) . ?
P1 C7 1.791(3) . ?
P1 C13 1.805(3) . ?
P2 O2 1.5047(19) . ?
P2 C19 1.797(3) . ?
P2 C20 1.797(3) . ?
P2 C26 1.804(3) . ?
P3 O3 1.508(2) . ?
P3 C27 1.795(3) . ?
P3 C33 1.803(3) . ?
P3 C39 1.805(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.399(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(4) . ?
C7 C12 1.398(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C13 1.530(5) 2_676 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C14 C19 1.405(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C20 C21 1.399(4) . ?
C20 C25 1.404(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C26 1.530(5) 2_677 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.398(4) . ?
C27 C32 1.398(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 C38 1.394(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(4) . ?
C38 H38 0.9500 . ?
C39 C39 1.539(5) 2_566 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -175.7(2) . . . . ?
P1 C1 C6 C5 177.2(2) . . . . ?
P1 C7 C8 C9 178.3(2) . . . . ?
P1 C7 C12 C11 -178.9(2) . . . . ?
P2 C20 C21 C22 -173.9(2) . . . . ?
P2 C20 C25 C24 174.1(2) . . . . ?
P3 C27 C28 C29 173.9(2) . . . . ?
P3 C27 C32 C31 -174.3(2) . . . . ?
P3 C33 C34 C35 -172.6(2) . . . . ?
P3 C33 C38 C37 173.3(2) . . . . ?
O1 P1 C1 C2 158.3(2) . . . . ?
O1 P1 C1 C6 -20.1(3) . . . . ?
O1 P1 C7 C8 159.9(2) . . . . ?
O1 P1 C7 C12 -21.4(2) . . . . ?
O1 P1 C13 C13 60.0(3) . . . 2_676 ?
O2 P2 C19 C14 -22.1(3) . . . . ?
O2 P2 C19 C18 155.7(2) . . . . ?
O2 P2 C20 C21 133.2(2) . . . . ?
O2 P2 C20 C25 -42.5(3) . . . . ?
O2 P2 C26 C26 -61.9(3) . . . 2_677 ?
O3 P3 C27 C28 22.0(3) . . . . ?
O3 P3 C27 C32 -162.8(2) . . . . ?
O3 P3 C33 C34 8.8(2) . . . . ?
O3 P3 C33 C38 -165.7(2) . . . . ?
O3 P3 C39 C39 -52.6(3) . . . 2_566 ?
C1 P1 O1 Dy1 132.0(4) . . . . ?
C1 P1 C7 C8 -81.3(3) . . . . ?
C1 P1 C7 C12 97.4(2) . . . . ?
C1 P1 C13 C13 -60.6(3) . . . 2_676 ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 2.0(5) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C6 C1 C2 C3 2.7(4) . . . . ?
C7 P1 O1 Dy1 -109.2(4) . . . . ?
C7 P1 C1 C2 38.3(3) . . . . ?
C7 P1 C1 C6 -140.1(2) . . . . ?
C7 P1 C13 C13 -178.3(3) . . . 2_676 ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C13 P1 O1 Dy1 11.0(4) . . . . ?
C13 P1 C1 C2 -78.9(3) . . . . ?
C13 P1 C1 C6 102.7(2) . . . . ?
C13 P1 C7 C8 37.0(3) . . . . ?
C13 P1 C7 C12 -144.3(2) . . . . ?
C14 C15 C16 C17 2.0(5) . . . . ?
C15 C14 C19 P2 177.5(2) . . . . ?
C15 C14 C19 C18 -0.3(4) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 P2 -177.0(2) . . . . ?
C17 C18 C19 C14 0.7(4) . . . . ?
C19 P2 O2 Dy1 -151.0(3) . . . . ?
C19 P2 C20 C21 13.3(3) . . . . ?
C19 P2 C20 C25 -162.4(2) . . . . ?
C19 P2 C26 C26 60.2(3) . . . 2_677 ?
C19 C14 C15 C16 -1.0(5) . . . . ?
C20 P2 O2 Dy1 89.8(4) . . . . ?
C20 P2 C19 C14 97.9(2) . . . . ?
C20 P2 C19 C18 -84.3(3) . . . . ?
C20 P2 C26 C26 177.7(2) . . . 2_677 ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C20 C25 C24 -1.7(4) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C20 0.6(5) . . . . ?
C25 C20 C21 C22 1.7(4) . . . . ?
C26 P2 O2 Dy1 -28.8(4) . . . . ?
C26 P2 C19 C14 -145.7(2) . . . . ?
C26 P2 C19 C18 32.1(3) . . . . ?
C26 P2 C20 C21 -104.9(2) . . . . ?
C26 P2 C20 C25 79.3(2) . . . . ?
C27 P3 C33 C34 129.9(2) . . . . ?
C27 P3 C33 C38 -44.7(3) . . . . ?
C27 P3 C39 C39 -175.1(2) . . . 2_566 ?
C27 C28 C29 C30 0.8(5) . . . . ?
C28 C27 C32 C31 0.7(4) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C29 C30 C31 C32 -1.2(5) . . . . ?
C30 C31 C32 C27 0.6(4) . . . . ?
C32 C27 C28 C29 -1.4(4) . . . . ?
C33 P3 C27 C28 -98.3(2) . . . . ?
C33 P3 C27 C32 76.9(3) . . . . ?
C33 P3 C39 C39 69.7(3) . . . 2_566 ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C34 C33 C38 C37 -1.2(4) . . . . ?
C34 C35 C36 C37 -1.0(5) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C36 C37 C38 C33 -0.8(5) . . . . ?
C38 C33 C34 C35 2.1(4) . . . . ?
C39 P3 C27 C28 144.2(2) . . . . ?
C39 P3 C27 C32 -40.6(3) . . . . ?
C39 P3 C33 C34 -113.9(2) . . . . ?
C39 P3 C33 C38 71.5(3) . . . . ?
