#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:05:41 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710719.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_7710719
loop_
_publ_author_name
'Leng, Ji-Dong'
'Hua, Qiu-Yan'
'Liu, Wen-Ting'
'Tao, Ze-Xian'
'Tan, Nai-Wen'
'Wang, Yu-Fei'
'Lin, Wei-Quan'
_publ_section_title
;
 Slow magnetic relaxation of mononuclear complexes based on uncommon
 Kramers lanthanide ions CeIII, SmIII and YbIII
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00766E
_journal_year                    2022
_chemical_formula_moiety
'C60 H48 Cl2 O4 P4 Yb, Cl H0.783 O0.392, C4 H8 O, 1.608(H2 O)'
_chemical_formula_sum            'C64 H60 Cl3 O7 P4 Yb'
_chemical_formula_weight         1344.39
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-19 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                91.4607(3)
_cell_angle_beta                 101.8219(3)
_cell_angle_gamma                95.1610(3)
_cell_formula_units_Z            2
_cell_length_a                   13.50187(5)
_cell_length_b                   14.30058(5)
_cell_length_c                   15.59805(6)
_cell_measurement_reflns_used    67410
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.4700
_cell_measurement_theta_min      2.8810
_cell_volume                     2932.929(19)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -33.00   0.50    0.05    --  -46.37 -23.00 145.00  104
  2  ω    -61.00  30.00   0.50    0.05    --  -46.37  23.00 -49.00  182
  3  ω    -16.00  42.00   0.50    0.05    --   46.37 -23.00 145.00  116
  4  ω     33.00  74.00   0.50    0.05    --   46.37  23.00 -49.00   82
  5  ω    -64.00 -38.00   0.50    0.10    -- -102.00  23.00 -49.00   52
  6  ω   -156.00-131.00   0.50    0.10    -- -102.00 -23.00 145.00   50
  7  ω     39.00  65.00   0.50    0.10    --  107.00 -23.00 145.00   52
  8  ω    135.00 176.00   0.50    0.10    --  107.00  23.00 -49.00   82
  9  ω    -94.00 -11.00   0.50    0.05    --  -46.37 125.00  30.00  166
 10  ω    -57.00 -32.00   0.50    0.05    --  -46.37 -42.00   5.67   50
 11  ω     62.00  88.00   0.50    0.05    --   46.37  57.00-120.00   52
 12  ω     23.00  68.00   0.50    0.05    --   46.37  77.00-150.00   90
 13  ω     23.00 115.00   0.50    0.05    --   46.37  77.00  90.00  184
 14  ω     23.00  76.00   0.50    0.05    --   46.37  77.00 150.00  106
 15  ω     23.00  69.00   0.50    0.05    --   46.37  77.00  60.00   92
 16  ω     23.00  82.00   0.50    0.05    --   46.37  77.00 -90.00  118
 17  ω     77.00 111.00   0.50    0.05    --   46.37  37.00  30.00   68
 18  ω     34.00  88.00   0.50    0.05    --   46.37  37.00-180.00  108
 19  ω     24.00 101.00   0.50    0.05    --   46.37  77.00 -60.00  154
 20  ω     23.00 117.00   0.50    0.05    --   46.37  77.00 -30.00  188
 21  ω     30.00  58.00   0.50    0.05    --   46.37  57.00-120.00   56
 22  ω     23.00  48.00   0.50    0.05    --   46.37  77.00  30.00   50
 23  ω     78.00 116.00   0.50    0.05    --   46.37  77.00 150.00   76
 24  ω     30.00  63.00   0.50    0.05    --   46.37  57.00  60.00   66
 25  ω     75.00 100.00   0.50    0.05    --   46.37  77.00-150.00   50
 26  ω     74.00 111.00   0.50    0.05    --   46.37  77.00  60.00   74
 27  ω     15.00  92.00   0.50    0.05    --   46.37-125.00  60.00  154
 28  ω     32.00  71.00   0.50    0.05    --   46.37  37.00  30.00   78
 29  ω   -146.00 -83.00   0.50    0.10    -- -102.00 -66.00 147.93  126
 30  ω   -145.00 -83.00   0.50    0.10    -- -102.00 -64.00 113.96  124
 31  ω   -128.00 -78.00   0.50    0.10    -- -102.00 -76.00-175.21  100
 32  ω   -154.00 -78.00   0.50    0.10    -- -102.00 -76.00 -24.35  152
 33  ω   -131.00 -85.00   0.50    0.10    -- -102.00 -58.00 114.24   92
 34  ω   -174.00-137.00   0.50    0.10    -- -102.00 -76.00-175.21   74
 35  ω   -173.00-132.00   0.50    0.10    -- -102.00 -63.00-159.86   82
 36  ω   -126.00-100.00   0.50    0.10    -- -102.00  77.00  90.00   52
 37  ω    -80.00 -37.00   0.50    0.10    -- -102.00  77.00  90.00   86
 38  ω   -171.00 -79.00   0.50    0.10    -- -102.00 -74.00-136.82  184
 39  ω   -174.00-109.00   0.50    0.10    -- -102.00 -76.00  28.85  130
 40  ω   -105.00 -78.00   0.50    0.10    -- -102.00 -77.00 120.00   54
 41  ω   -174.00-127.00   0.50    0.10    -- -102.00 -77.00 120.00   94
 42  ω   -104.00 -75.00   0.50    0.10    -- -102.00 -83.00-111.32   58
 43  ω   -169.00 -78.00   0.50    0.10    -- -102.00 -76.00 108.87  182
 44  ω   -174.00-113.00   0.50    0.10    -- -102.00 -83.00-111.32  122
 45  ω   -143.00 -78.00   0.50    0.10    -- -102.00 -77.00 -98.86  130
 46  ω   -175.00 -79.00   0.50    0.10    -- -102.00 -74.00 -15.79  192
 47  ω   -106.00 -78.00   0.50    0.10    -- -102.00 -78.00  17.63   56
 48  ω   -155.00-123.00   0.50    0.10    -- -102.00 -77.00  90.00   64
 49  ω   -105.00 -80.00   0.50    0.10    -- -102.00 -73.00 171.63   50
 50  ω   -116.00 -80.00   0.50    0.10    -- -102.00 -72.00-165.31   72
 51  ω   -169.00 -78.00   0.50    0.10    -- -102.00 -77.00 -30.00  182
 52  ω   -104.00 -78.00   0.50    0.10    -- -102.00 -77.00  90.00   52
 53  ω   -101.00 -76.00   0.50    0.10    -- -102.00 -81.00 107.15   50
 54  ω   -103.00 -75.00   0.50    0.10    -- -102.00 -83.00 -73.17   56
 55  ω   -174.00-149.00   0.50    0.10    -- -102.00 -77.00 -98.86   50
 56  ω   -175.00-142.00   0.50    0.10    -- -102.00 -72.00-165.31   66
 57  ω   -103.00 -78.00   0.50    0.10    -- -102.00 -77.00-150.00   50
 58  ω   -104.00 -78.00   0.50    0.10    -- -102.00 -76.00  28.85   52
 59  ω   -126.00 -79.00   0.50    0.10    -- -102.00 -74.00 -75.26   94
 60  ω   -119.00 -83.00   0.50    0.10    -- -102.00 -65.00-122.30   72
 61  ω   -173.00 -78.00   0.50    0.10    -- -102.00 -77.00 -60.00  190
 62  ω   -141.00 -84.00   0.50    0.10    -- -102.00 -61.00 -60.00  114
 63  ω   -103.00 -78.00   0.50    0.10    -- -102.00 -77.00 -90.00   50
 64  ω   -109.00 -84.00   0.50    0.10    -- -102.00 -63.00-159.86   50
 65  ω   -141.00 -83.00   0.50    0.10    -- -102.00 -65.00  68.59  116
 66  ω   -168.00-142.00   0.50    0.10    -- -102.00 -82.00-115.94   52
 67  ω   -101.00 -76.00   0.50    0.10    -- -102.00 -82.00-115.94   50
 68  ω   -138.00 -79.00   0.50    0.10    -- -102.00 -74.00 139.03  118
 69  ω   -157.00 -79.00   0.50    0.10    -- -102.00 -77.00  60.00  156
 70  ω   -104.00 -79.00   0.50    0.10    -- -102.00 -74.00 -50.24   50
 71  ω   -174.00-149.00   0.50    0.10    -- -102.00 -77.00-150.00   50
 72  ω   -103.00 -78.00   0.50    0.10    -- -102.00 -77.00   0.00   50
 73  ω   -108.00 -83.00   0.50    0.10    -- -102.00 -64.00  26.12   50
 74  ω   -169.00-143.00   0.50    0.10    -- -102.00 -64.00  26.12   52
 75  ω   -175.00 -80.00   0.50    0.10    -- -102.00 -73.00  49.99  190
 76  ω   -166.00-135.00   0.50    0.10    -- -102.00 -74.00 -75.26   62
 77  ω    -79.00 -30.00   0.50    0.10    -- -102.00 125.00-120.00   98
 78  ω   -116.00 -90.00   0.50    0.10    -- -102.00 125.00-120.00   52
 79  ω   -117.00 -76.00   0.50    0.10    -- -102.00 -81.00   9.75   82
 80  ω   -117.00 -35.00   0.50    0.10    -- -102.00 125.00   0.00  164
 81  ω   -104.00 -79.00   0.50    0.10    -- -102.00 -74.00 163.99   50
 82  ω   -105.00 -80.00   0.50    0.10    -- -102.00 -75.00 151.81   50
 83  ω   -113.00 -76.00   0.50    0.10    -- -102.00 -82.00  74.64   74
 84  ω     94.00 131.00   0.50    0.10    --  107.00 -77.00  30.00   74
 85  ω     58.00  87.00   0.50    0.10    --  107.00 -77.00  30.00   58
 86  ω     38.00 106.00   0.50    0.10    --  107.00 -94.00 -60.00  136
 87  ω     51.00 123.00   0.50    0.10    --  107.00-133.00-109.10  144
 88  ω     63.00 113.00   0.50    0.10    --  107.00-125.00-180.00  100
 89  ω     39.00 101.00   0.50    0.10    --  107.00 -94.00 150.00  124
 90  ω     39.00 115.00   0.50    0.10    --  107.00-125.00 120.00  152
 91  ω     35.00 107.00   0.50    0.10    --  107.00 -94.00-120.00  144
;
_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      0.0660964000
_diffrn_orient_matrix_UB_12      0.0865071000
_diffrn_orient_matrix_UB_13      -0.0208448000
_diffrn_orient_matrix_UB_21      0.0768964000
_diffrn_orient_matrix_UB_22      -0.0645936000
_diffrn_orient_matrix_UB_23      -0.0232993000
_diffrn_orient_matrix_UB_31      -0.0586272000
_diffrn_orient_matrix_UB_32      -0.0082353000
_diffrn_orient_matrix_UB_33      -0.0960494000
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.081
_diffrn_reflns_theta_min         2.897
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33713
_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    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1362
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.251
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0363
_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)+(0.0540P)²+7.0371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11701
_reflns_number_total             11944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00766e2.cif
_cod_data_source_block           yrc111314_ybcl-thf
_cod_original_cell_volume        2932.928(19)
_cod_database_code               7710719
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C124 H122 Cl4 O20 P8 Yb2 '
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(O7B)=Sof(H7BA)=Sof(H7BB)=1-FVAR(1)
 Sof(O7A)=Sof(H3A)=Sof(H7A)=FVAR(1)
4.a Free rotating group:
 O7A(H3A,H7A), O6(H6A,H6B), O7B(H7BA,H7BB)
4.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
4.c 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), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60)
;
_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 1.952
_oxdiff_exptl_absorpt_empirical_full_min 0.681
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
Yb1 Yb 0.21075(2) 0.46858(2) 0.77655(2) 0.01578(6) Uani 1 1 d . . . . .
Cl1 Cl 0.20962(6) 0.35209(5) 0.89768(5) 0.02487(15) Uani 1 1 d . . . . .
Cl2 Cl 0.02551(5) 0.50385(5) 0.75662(5) 0.02624(15) Uani 1 1 d . . . . .
P1 P 0.43111(5) 0.38231(5) 0.72430(5) 0.01726(14) Uani 1 1 d . . . . .
P2 P 0.19411(6) 0.25987(5) 0.63605(5) 0.01891(15) Uani 1 1 d . . . . .
P3 P 0.26055(6) 0.68397(5) 0.66896(5) 0.01749(14) Uani 1 1 d . . . . .
P4 P 0.25086(6) 0.69151(5) 0.89586(5) 0.01967(15) Uani 1 1 d . . . . .
O1 O 0.36850(15) 0.44253(14) 0.76847(13) 0.0187(4) Uani 1 1 d . . . . .
O2 O 0.18374(16) 0.35746(14) 0.67011(14) 0.0196(4) Uani 1 1 d . . . . .
O3 O 0.24297(16) 0.58378(14) 0.69245(14) 0.0205(4) Uani 1 1 d . . . . .
O4 O 0.25805(17) 0.59098(15) 0.86956(14) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.5620(2) 0.4176(2) 0.7747(2) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.5816(3) 0.4650(2) 0.8568(2) 0.0274(7) Uani 1 1 d . . . . .
H2 H 0.528630 0.471905 0.885550 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6794(3) 0.5018(3) 0.8955(2) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.692289 0.532242 0.950590 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7582(3) 0.4931(2) 0.8520(2) 0.0315(7) Uani 1 1 d . . . . .
H4 H 0.823711 0.518513 0.877610 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7397(2) 0.4468(3) 0.7708(2) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.792786 0.441613 0.741797 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6422(2) 0.4079(2) 0.7320(2) 0.0264(7) Uani 1 1 d . . . . .
H6 H 0.630346 0.375612 0.677810 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4156(2) 0.3954(2) 0.6086(2) 0.0200(6) Uani 1 1 d . . . . .
C8 C 0.3714(2) 0.4732(2) 0.5704(2) 0.0210(6) Uani 1 1 d . . . . .
H8 H 0.350773 0.518488 0.604944 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3587(2) 0.4823(2) 0.4805(2) 0.0244(6) Uani 1 1 d . . . . .
H9 H 0.328350 0.533404 0.454688 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3910(2) 0.4157(2) 0.4293(2) 0.0258(6) Uani 1 1 d . . . . .
H10 H 0.382646 0.422402 0.369133 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4361(2) 0.3386(2) 0.4675(2) 0.0248(6) Uani 1 1 d . . . . .
H11 H 0.458387 0.294376 0.432891 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4478(2) 0.3279(2) 0.5568(2) 0.0224(6) Uani 1 1 d . . . . .
H12 H 0.476871 0.276042 0.582238 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4010(2) 0.2574(2) 0.7352(2) 0.0203(6) Uani 1 1 d . . . . .
C14 C 0.4781(2) 0.2076(2) 0.7793(2) 0.0246(6) Uani 1 1 d . . . . .
H14 H 0.541213 0.239295 0.803575 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4626(3) 0.1109(2) 0.7877(2) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.515161 0.078634 0.817317 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3702(3) 0.0635(2) 0.7523(2) 0.0314(7) Uani 1 1 d . . . . .
H16 H 0.359776 -0.000974 0.758275 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2916(3) 0.1116(2) 0.7074(2) 0.0271(7) Uani 1 1 d . . . . .
H17 H 0.229180 0.078468 0.683325 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3043(2) 0.2085(2) 0.6977(2) 0.0209(6) Uani 1 1 d . . . . .
C19 C 0.1952(2) 0.2583(2) 0.5212(2) 0.0231(6) Uani 1 1 d . . . . .
C20 C 0.1484(3) 0.3273(3) 0.4709(2) 0.0294(7) Uani 1 1 d . . . . .
H20 H 0.126346 0.377871 0.497917 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1348(3) 0.3205(3) 0.3800(2) 0.0392(9) Uani 1 1 d . . . . .
H21 H 0.103236 0.366228 0.346098 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1685(3) 0.2451(3) 0.3404(2) 0.0400(9) Uani 1 1 d . . . . .
H22 H 0.158747 0.240311 0.279634 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2162(3) 0.1774(3) 0.3896(2) 0.0367(8) Uani 1 1 d . . . . .
H23 H 0.239542 0.127922 0.362010 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2297(3) 0.1827(2) 0.4807(2) 0.0295(7) Uani 1 1 d . . . . .
H24 H 0.261286 0.136635 0.514153 0.035 Uiso 1 1 calc R U . . .
C25 C 0.0850(2) 0.1813(2) 0.6457(2) 0.0229(6) Uani 1 1 d . . . . .
C26 C 0.0207(3) 0.1352(2) 0.5724(2) 0.0270(7) Uani 1 1 d . . . . .
H26 H 0.035963 0.140844 0.517144 0.032 Uiso 1 1 calc R U . . .
C27 C -0.0664(3) 0.0807(2) 0.5825(3) 0.0319(7) Uani 1 1 d . . . . .
H27 H -0.109674 0.049955 0.533841 0.038 Uiso 1 1 calc R U . . .
C28 C -0.0888(3) 0.0721(2) 0.6643(3) 0.0326(8) Uani 1 1 d . . . . .
H28 H -0.147278 0.035620 0.670535 0.039 Uiso 1 1 calc R U . . .
C29 C -0.0251(3) 0.1174(2) 0.7375(3) 0.0307(7) Uani 1 1 d . . . . .
H29 H -0.040596 0.110886 0.792588 0.037 Uiso 1 1 calc R U . . .
C30 C 0.0617(3) 0.1723(2) 0.7284(2) 0.0264(7) Uani 1 1 d . . . . .
H30 H 0.104396 0.203032 0.777364 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2160(2) 0.6883(2) 0.5531(2) 0.0214(6) Uani 1 1 d . . . . .
C32 C 0.2695(3) 0.7344(2) 0.4963(2) 0.0270(7) Uani 1 1 d . . . . .
H32 H 0.332405 0.767678 0.518121 0.032 Uiso 1 1 calc R U . . .
C33 C 0.2281(3) 0.7302(2) 0.4071(2) 0.0323(8) Uani 1 1 d . . . . .
H33 H 0.263029 0.761131 0.368872 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1346(3) 0.6800(3) 0.3750(2) 0.0350(8) Uani 1 1 d . . . . .
H34 H 0.107035 0.677531 0.315195 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0820(3) 0.6336(3) 0.4309(2) 0.0349(8) Uani 1 1 d . . . . .
H35 H 0.019651 0.599616 0.408480 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1216(3) 0.6376(3) 0.5199(2) 0.0294(7) Uani 1 1 d . . . . .
H36 H 0.085874 0.606779 0.557568 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3913(2) 0.7294(2) 0.70015(19) 0.0207(6) Uani 1 1 d . . . . .
C38 C 0.4625(2) 0.6733(2) 0.7447(2) 0.0230(6) Uani 1 1 d . . . . .
H38 H 0.442590 0.611953 0.756827 0.028 Uiso 1 1 calc R U . . .
C39 C 0.5635(3) 0.7097(3) 0.7707(2) 0.0294(7) Uani 1 1 d . . . . .
H39 H 0.611340 0.672691 0.800585 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5931(3) 0.8013(3) 0.7521(2) 0.0333(8) Uani 1 1 d . . . . .
H40 H 0.660775 0.825442 0.769788 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5224(3) 0.8571(3) 0.7075(2) 0.0335(8) Uani 1 1 d . . . . .
H41 H 0.542955 0.918017 0.694558 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4213(3) 0.8221(2) 0.6821(2) 0.0274(7) Uani 1 1 d . . . . .
H42 H 0.373488 0.859860 0.653367 0.033 Uiso 1 1 calc R U . . .
C43 C 0.1907(2) 0.7627(2) 0.7215(2) 0.0201(6) Uani 1 1 d . . . . .
C44 C 0.1423(3) 0.8293(2) 0.6682(2) 0.0266(7) Uani 1 1 d . . . . .
H44 H 0.146214 0.829114 0.609386 0.032 Uiso 1 1 calc R U . . .
C45 C 0.0888(3) 0.8954(3) 0.7004(3) 0.0382(9) Uani 1 1 d . . . . .
H45 H 0.059007 0.940256 0.664093 0.046 Uiso 1 1 calc R U . . .
C46 C 0.0805(5) 0.8939(4) 0.7864(3) 0.0650(17) Uani 1 1 d . . . . .
H46 H 0.043142 0.936809 0.808452 0.078 Uiso 1 1 calc R U . . .
C47 C 0.1276(4) 0.8286(3) 0.8404(3) 0.0546(14) Uani 1 1 d . . . . .
H47 H 0.121047 0.828714 0.898610 0.066 Uiso 1 1 calc R U . . .
C48 C 0.1843(3) 0.7627(2) 0.8109(2) 0.0257(7) Uani 1 1 d . . . . .
C49 C 0.3769(3) 0.7492(2) 0.9324(2) 0.0273(7) Uani 1 1 d . . . . .
C50 C 0.4027(4) 0.8437(3) 0.9202(3) 0.0460(10) Uani 1 1 d . . . . .
H50 H 0.353744 0.880648 0.892018 0.055 Uiso 1 1 calc R U . . .
C51 C 0.5019(5) 0.8822(4) 0.9504(4) 0.0719(18) Uani 1 1 d . . . . .
H51 H 0.519824 0.944873 0.941287 0.086 Uiso 1 1 calc R U . . .
C52 C 0.5741(4) 0.8286(5) 0.9939(3) 0.0718(19) Uani 1 1 d . . . . .
H52 H 0.640191 0.855522 1.015094 0.086 Uiso 1 1 calc R U . . .
C53 C 0.5494(3) 0.7363(5) 1.0059(3) 0.0577(14) Uani 1 1 d . . . . .
H53 H 0.598606 0.700320 1.035350 0.069 Uiso 1 1 calc R U . . .
C54 C 0.4505(3) 0.6954(3) 0.9744(2) 0.0371(8) Uani 1 1 d . . . . .
H54 H 0.434164 0.631928 0.981548 0.045 Uiso 1 1 calc R U . . .
C55 C 0.1845(2) 0.6951(2) 0.9843(2) 0.0218(6) Uani 1 1 d . . . . .
C56 C 0.2209(3) 0.7507(2) 1.0605(2) 0.0242(6) Uani 1 1 d . . . . .
H56 H 0.282468 0.787782 1.067680 0.029 Uiso 1 1 calc R U . . .
C57 C 0.1646(3) 0.7506(2) 1.1266(2) 0.0284(7) Uani 1 1 d . . . . .
H57 H 0.188746 0.787443 1.177858 0.034 Uiso 1 1 calc R U . . .
C58 C 0.0732(3) 0.6957(2) 1.1152(2) 0.0287(7) Uani 1 1 d . . . . .
H58 H 0.035513 0.696273 1.158867 0.034 Uiso 1 1 calc R U . . .
C59 C 0.0366(3) 0.6394(3) 1.0394(2) 0.0291(7) Uani 1 1 d . . . . .
H59 H -0.024972 0.602342 1.032592 0.035 Uiso 1 1 calc R U . . .
C60 C 0.0920(3) 0.6388(2) 0.9738(2) 0.0265(7) Uani 1 1 d . . . . .
H60 H 0.068004 0.600998 0.923089 0.032 Uiso 1 1 calc R U . . .
Cl3 Cl 0.67118(11) 0.07172(11) 0.70021(13) 0.0789(4) Uani 1 1 d . . . . .
O7A O 0.5619(3) 0.0792(3) 0.5862(3) 0.0077(13) Uiso 0.392(8) 1 d G . P A 1
H3A H 0.594682 0.094959 0.637811 0.012 Uiso 0.392(8) 1 d G U P A 1
H7A H 0.601858 0.048078 0.563870 0.012 Uiso 0.392(8) 1 d G U P A 1
O5 O 0.1493(4) 0.0913(6) 1.1312(4) 0.126(2) Uani 1 1 d . . . . .
C61 C 0.1459(6) 0.1688(5) 1.0744(5) 0.084(2) Uani 1 1 d . . . . .
H61A H 0.211821 0.204917 1.083212 0.100 Uiso 1 1 calc R U . . .
H61B H 0.095923 0.209907 1.084906 0.100 Uiso 1 1 calc R U . . .
C62 C 0.1174(8) 0.1250(6) 0.9860(5) 0.133(4) Uani 1 1 d . . . . .
H62A H 0.043995 0.117827 0.966523 0.160 Uiso 1 1 calc R U . . .
H62B H 0.146297 0.163462 0.945184 0.160 Uiso 1 1 calc R U . . .
C63 C 0.1553(9) 0.0377(5) 0.9902(6) 0.127(4) Uani 1 1 d . . . . .
H63A H 0.101697 -0.010641 0.964206 0.152 Uiso 1 1 calc R U . . .
H63B H 0.209208 0.037216 0.957611 0.152 Uiso 1 1 calc R U . . .
C64 C 0.1918(8) 0.0200(6) 1.0755(10) 0.149(5) Uani 1 1 d . . . . .
H64A H 0.265561 0.027960 1.088751 0.178 Uiso 1 1 calc R U . . .
H64B H 0.169553 -0.043786 1.087519 0.178 Uiso 1 1 calc R U . . .
O6 O 0.3227(3) 0.9693(2) 0.5174(2) 0.0524(8) Uani 1 1 d G . . . .
H6A H 0.381813 0.997346 0.535539 0.079 Uiso 1 1 d G U . . .
H6B H 0.291389 0.966041 0.559405 0.079 Uiso 1 1 d G U . . .
O7B O 0.4852(5) 0.1064(4) 0.5566(4) 0.0570(18) Uani 0.608(8) 1 d G . P A 2
H7BA H 0.545770 0.095534 0.578732 0.086 Uiso 0.608(8) 1 d G U P A 2
H7BB H 0.448578 0.071188 0.583390 0.086 Uiso 0.608(8) 1 d G U P A 2
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'
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'
Yb Yb -7.2108 4.4329 '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 Yb1 Cl2 97.35(3) . . ?
O1 Yb1 Cl1 91.45(6) . . ?
O1 Yb1 Cl2 169.74(6) . . ?
O2 Yb1 Cl1 94.04(6) . . ?
O2 Yb1 Cl2 95.87(6) . . ?
O2 Yb1 O1 78.18(8) . . ?
O3 Yb1 Cl1 166.98(6) . . ?
O3 Yb1 Cl2 91.15(6) . . ?
O3 Yb1 O1 81.14(7) . . ?
O3 Yb1 O2 94.89(8) . . ?
O3 Yb1 O4 76.47(8) . . ?
O4 Yb1 Cl1 93.58(6) . . ?
O4 Yb1 Cl2 90.22(6) . . ?
O4 Yb1 O1 94.51(8) . . ?
O4 Yb1 O2 169.56(8) . . ?
O1 P1 C1 106.16(13) . . ?
O1 P1 C7 114.55(13) . . ?
O1 P1 C13 112.95(13) . . ?
C1 P1 C13 110.55(14) . . ?
C7 P1 C1 108.22(14) . . ?
C7 P1 C13 104.38(14) . . ?
O2 P2 C18 113.06(13) . . ?
O2 P2 C19 111.13(14) . . ?
O2 P2 C25 110.14(13) . . ?
C19 P2 C18 110.97(14) . . ?
C19 P2 C25 105.38(15) . . ?
C25 P2 C18 105.75(14) . . ?
O3 P3 C31 107.23(13) . . ?
O3 P3 C37 112.54(14) . . ?
O3 P3 C43 112.86(13) . . ?
C31 P3 C37 110.74(15) . . ?
C31 P3 C43 107.52(14) . . ?
C37 P3 C43 105.88(14) . . ?
O4 P4 C48 116.35(14) . . ?
O4 P4 C49 109.05(15) . . ?
O4 P4 C55 109.41(14) . . ?
C49 P4 C48 106.85(16) . . ?
C55 P4 C48 106.05(14) . . ?
C55 P4 C49 108.90(15) . . ?
P1 O1 Yb1 144.14(13) . . ?
P2 O2 Yb1 151.73(13) . . ?
P3 O3 Yb1 156.09(13) . . ?
P4 O4 Yb1 150.58(14) . . ?
C2 C1 P1 117.5(2) . . ?
C6 C1 P1 123.0(2) . . ?
C6 C1 C2 119.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 119.9(2) . . ?
C12 C7 P1 119.9(2) . . ?
C12 C7 C8 120.2(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 117.4(2) . . ?
C14 C13 C18 119.3(3) . . ?
C18 C13 P1 123.2(2) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 P2 126.3(2) . . ?
C17 C18 P2 115.8(2) . . ?
C17 C18 C13 117.9(3) . . ?
C20 C19 P2 118.4(3) . . ?
C20 C19 C24 120.2(3) . . ?
C24 C19 P2 120.8(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C26 C25 P2 121.8(3) . . ?
C26 C25 C30 119.9(3) . . ?
C30 C25 P2 118.2(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C32 C31 P3 125.0(3) . . ?
C32 C31 C36 120.0(3) . . ?
C36 C31 P3 115.0(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C38 C37 P3 119.7(2) . . ?
C38 C37 C42 120.3(3) . . ?
C42 C37 P3 120.0(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C44 C43 P3 115.8(2) . . ?
C44 C43 C48 119.0(3) . . ?
C48 C43 P3 125.2(2) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.0(3) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.5(4) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 P4 127.2(2) . . ?
C47 C48 P4 115.1(3) . . ?
C47 C48 C43 117.5(3) . . ?
C50 C49 P4 123.4(3) . . ?
C54 C49 P4 117.0(3) . . ?
C54 C49 C50 119.6(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(5) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(5) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.0(4) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 P4 122.8(3) . . ?
C56 C55 C60 120.1(3) . . ?
C60 C55 P4 117.0(2) . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.7(3) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.9(3) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 H60 120.1 . . ?
C59 C60 C55 119.8(3) . . ?
C59 C60 H60 120.1 . . ?
H3A O7A H7A 104.5 . . ?
C61 O5 C64 99.1(5) . . ?
O5 C61 H61A 110.9 . . ?
O5 C61 H61B 110.9 . . ?
O5 C61 C62 104.5(6) . . ?
H61A C61 H61B 108.9 . . ?
C62 C61 H61A 110.9 . . ?
C62 C61 H61B 110.9 . . ?
C61 C62 H62A 110.4 . . ?
C61 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C63 C62 C61 106.8(6) . . ?
C63 C62 H62A 110.4 . . ?
C63 C62 H62B 110.4 . . ?
C62 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 C62 109.1(7) . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
O5 C64 H64A 110.4 . . ?
O5 C64 H64B 110.4 . . ?
C63 C64 O5 106.5(7) . . ?
C63 C64 H64A 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
H6A O6 H6B 109.5 . . ?
H7BA O7B H7BB 104.5 . . ?
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
Yb1 Cl1 2.5520(7) . ?
Yb1 Cl2 2.5541(7) . ?
Yb1 O1 2.223(2) . ?
Yb1 O2 2.220(2) . ?
Yb1 O3 2.200(2) . ?
Yb1 O4 2.206(2) . ?
P1 O1 1.507(2) . ?
P1 C1 1.801(3) . ?
P1 C7 1.790(3) . ?
P1 C13 1.816(3) . ?
P2 O2 1.509(2) . ?
P2 C18 1.823(3) . ?
P2 C19 1.793(3) . ?
P2 C25 1.805(3) . ?
P3 O3 1.498(2) . ?
P3 C31 1.788(3) . ?
P3 C37 1.789(3) . ?
P3 C43 1.814(3) . ?
P4 O4 1.502(2) . ?
P4 C48 1.829(3) . ?
P4 C49 1.797(4) . ?
P4 C55 1.795(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.397(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(4) . ?
C7 C12 1.398(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 C18 1.428(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(4) . ?
C19 C20 1.392(5) . ?
C19 C24 1.401(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(5) . ?
C25 C30 1.397(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.395(4) . ?
C31 C36 1.401(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.395(4) . ?
C37 C42 1.404(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.398(4) . ?
C43 C48 1.414(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.370(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(5) . ?
C49 C50 1.393(5) . ?
C49 C54 1.380(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.359(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.388(4) . ?
C55 C60 1.401(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.400(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.390(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.385(5) . ?
C60 H60 0.9300 . ?
Cl3 H3A 1.3382 . ?
O7A H3A 0.8497 . ?
O7A H7A 0.8500 . ?
O5 C61 1.434(9) . ?
O5 C64 1.545(13) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.462(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.389(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.360(14) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
O6 H6A 0.8494 . ?
O6 H6B 0.8497 . ?
O7B H7BA 0.8500 . ?
O7B H7BB 0.8499 . ?
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 -174.0(3) . . . . ?
P1 C1 C6 C5 172.3(3) . . . . ?
P1 C7 C8 C9 -179.3(2) . . . . ?
P1 C7 C12 C11 -179.6(2) . . . . ?
P1 C13 C14 C15 -177.5(3) . . . . ?
P1 C13 C18 P2 -1.8(4) . . . . ?
P1 C13 C18 C17 177.4(2) . . . . ?
P2 C19 C20 C21 -170.7(3) . . . . ?
P2 C19 C24 C23 171.0(3) . . . . ?
P2 C25 C26 C27 -175.4(2) . . . . ?
P2 C25 C30 C29 175.8(2) . . . . ?
P3 C31 C32 C33 178.0(3) . . . . ?
P3 C31 C36 C35 -177.8(3) . . . . ?
P3 C37 C38 C39 -178.4(2) . . . . ?
P3 C37 C42 C41 179.2(3) . . . . ?
P3 C43 C44 C45 -178.1(3) . . . . ?
P3 C43 C48 P4 4.9(5) . . . . ?
P3 C43 C48 C47 179.7(4) . . . . ?
P4 C49 C50 C51 -179.9(3) . . . . ?
P4 C49 C54 C53 -178.7(3) . . . . ?
P4 C55 C56 C57 179.5(2) . . . . ?
P4 C55 C60 C59 -179.2(3) . . . . ?
O1 P1 C1 C2 19.9(3) . . . . ?
O1 P1 C1 C6 -153.6(3) . . . . ?
O1 P1 C7 C8 16.5(3) . . . . ?
O1 P1 C7 C12 -163.6(2) . . . . ?
O1 P1 C13 C14 -118.3(2) . . . . ?
O1 P1 C13 C18 64.5(3) . . . . ?
O2 P2 C18 C13 -35.9(3) . . . . ?
O2 P2 C18 C17 144.9(2) . . . . ?
O2 P2 C19 C20 -25.0(3) . . . . ?
O2 P2 C19 C24 163.5(3) . . . . ?
O2 P2 C25 C26 118.9(3) . . . . ?
O2 P2 C25 C30 -56.7(3) . . . . ?
O3 P3 C31 C32 -132.9(3) . . . . ?
O3 P3 C31 C36 44.6(3) . . . . ?
O3 P3 C37 C38 -2.6(3) . . . . ?
O3 P3 C37 C42 179.4(2) . . . . ?
O3 P3 C43 C44 -136.2(2) . . . . ?
O3 P3 C43 C48 45.5(3) . . . . ?
O4 P4 C48 C43 -40.8(4) . . . . ?
O4 P4 C48 C47 144.3(3) . . . . ?
O4 P4 C49 C50 146.8(3) . . . . ?
O4 P4 C49 C54 -33.0(3) . . . . ?
O4 P4 C55 C56 130.8(3) . . . . ?
O4 P4 C55 C60 -49.3(3) . . . . ?
C1 P1 O1 Yb1 -176.0(2) . . . . ?
C1 P1 C7 C8 -101.7(3) . . . . ?
C1 P1 C7 C12 78.2(3) . . . . ?
C1 P1 C13 C14 0.5(3) . . . . ?
C1 P1 C13 C18 -176.7(2) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C7 P1 O1 Yb1 64.7(2) . . . . ?
C7 P1 C1 C2 143.4(3) . . . . ?
C7 P1 C1 C6 -30.2(3) . . . . ?
C7 P1 C13 C14 116.7(2) . . . . ?
C7 P1 C13 C18 -60.6(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C13 P1 O1 Yb1 -54.7(3) . . . . ?
C13 P1 C1 C2 -102.9(3) . . . . ?
C13 P1 C1 C6 83.5(3) . . . . ?
C13 P1 C7 C8 140.6(2) . . . . ?
C13 P1 C7 C12 -39.6(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C13 C18 P2 -179.0(2) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 P2 179.4(3) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C18 P2 O2 Yb1 -25.5(3) . . . . ?
C18 P2 C19 C20 -151.8(3) . . . . ?
C18 P2 C19 C24 36.8(3) . . . . ?
C18 P2 C25 C26 -118.6(3) . . . . ?
C18 P2 C25 C30 65.8(3) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
C19 P2 O2 Yb1 -151.0(3) . . . . ?
C19 P2 C18 C13 89.7(3) . . . . ?
C19 P2 C18 C17 -89.4(3) . . . . ?
C19 P2 C25 C26 -1.1(3) . . . . ?
C19 P2 C25 C30 -176.6(2) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C22 C23 C24 C19 -0.7(5) . . . . ?
C24 C19 C20 C21 0.9(5) . . . . ?
C25 P2 O2 Yb1 92.6(3) . . . . ?
C25 P2 C18 C13 -156.5(3) . . . . ?
C25 P2 C18 C17 24.4(3) . . . . ?
C25 P2 C19 C20 94.2(3) . . . . ?
C25 P2 C19 C24 -77.3(3) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C25 C30 C29 0.2(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
C31 P3 O3 Yb1 -149.3(3) . . . . ?
C31 P3 C37 C38 -122.6(2) . . . . ?
C31 P3 C37 C42 59.4(3) . . . . ?
C31 P3 C43 C44 -18.2(3) . . . . ?
C31 P3 C43 C48 163.5(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C31 -0.6(5) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
C37 P3 O3 Yb1 88.7(3) . . . . ?
C37 P3 C31 C32 -9.8(3) . . . . ?
C37 P3 C31 C36 167.8(2) . . . . ?
C37 P3 C43 C44 100.3(3) . . . . ?
C37 P3 C43 C48 -78.0(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C37 C42 C41 1.1(5) . . . . ?
C38 C39 C40 C41 -0.1(5) . . . . ?
C39 C40 C41 C42 0.9(5) . . . . ?
C40 C41 C42 C37 -1.4(5) . . . . ?
C42 C37 C38 C39 -0.3(5) . . . . ?
C43 P3 O3 Yb1 -31.1(4) . . . . ?
C43 P3 C31 C32 105.5(3) . . . . ?
C43 P3 C31 C36 -77.0(3) . . . . ?
C43 P3 C37 C38 121.2(3) . . . . ?
C43 P3 C37 C42 -56.9(3) . . . . ?
C43 C44 C45 C46 -2.0(7) . . . . ?
C44 C43 C48 P4 -173.3(3) . . . . ?
C44 C43 C48 C47 1.4(5) . . . . ?
C44 C45 C46 C47 1.8(9) . . . . ?
C45 C46 C47 C48 0.0(10) . . . . ?
C46 C47 C48 P4 173.8(5) . . . . ?
C46 C47 C48 C43 -1.6(8) . . . . ?
C48 P4 O4 Yb1 -13.2(3) . . . . ?
C48 P4 C49 C50 20.3(3) . . . . ?
C48 P4 C49 C54 -159.6(3) . . . . ?
C48 P4 C55 C56 -103.0(3) . . . . ?
C48 P4 C55 C60 76.9(3) . . . . ?
C48 C43 C44 C45 0.3(5) . . . . ?
C49 P4 O4 Yb1 -134.1(3) . . . . ?
C49 P4 C48 C43 81.2(3) . . . . ?
C49 P4 C48 C47 -93.7(4) . . . . ?
C49 P4 C55 C56 11.7(3) . . . . ?
C49 P4 C55 C60 -168.4(2) . . . . ?
C49 C50 C51 C52 -1.5(7) . . . . ?
C50 C49 C54 C53 1.4(5) . . . . ?
C50 C51 C52 C53 1.5(8) . . . . ?
C51 C52 C53 C54 0.0(7) . . . . ?
C52 C53 C54 C49 -1.4(6) . . . . ?
C54 C49 C50 C51 0.0(6) . . . . ?
C55 P4 O4 Yb1 106.9(3) . . . . ?
C55 P4 C48 C43 -162.7(3) . . . . ?
C55 P4 C48 C47 22.4(4) . . . . ?
C55 P4 C49 C50 -93.8(3) . . . . ?
C55 P4 C49 C54 86.3(3) . . . . ?
C55 C56 C57 C58 -0.3(5) . . . . ?
C56 C55 C60 C59 0.7(5) . . . . ?
C56 C57 C58 C59 0.7(5) . . . . ?
C57 C58 C59 C60 -0.4(5) . . . . ?
C58 C59 C60 C55 -0.3(5) . . . . ?
C60 C55 C56 C57 -0.5(5) . . . . ?
O5 C61 C62 C63 -29.9(10) . . . . ?
C61 O5 C64 C63 -32.4(9) . . . . ?
C61 C62 C63 C64 8.3(12) . . . . ?
C62 C63 C64 O5 15.1(11) . . . . ?
C64 O5 C61 C62 36.2(9) . . . . ?
