#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:05:41 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710718.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_7710718
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 Ce Cl3 O4 P4'
_chemical_formula_sum            'C60 H48 Ce Cl3 O4 P4'
_chemical_formula_weight         1203.33
_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             2022-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-09 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                98.4460(10)
_cell_angle_beta                 94.3080(10)
_cell_angle_gamma                114.7660(10)
_cell_formula_units_Z            2
_cell_length_a                   11.32160(10)
_cell_length_b                   12.4712(2)
_cell_length_c                   22.4085(2)
_cell_measurement_reflns_used    21711
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6460
_cell_measurement_theta_min      3.9760
_cell_volume                     2808.71(6)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  27.00   0.50    0.40    --  -46.62  37.00  30.00  166
  2  ω    -56.00 -30.00   0.50    1.00    -- -102.00  30.00 -90.00   52
  3  ω    -60.00 -32.00   0.50    1.00    -- -102.00  77.00-180.00   56
  4  ω    -72.00 -33.00   0.50    1.00    -- -102.00 125.00-120.00   78
  5  ω    -67.00 -33.00   0.50    1.00    -- -102.00  30.00-180.00   68
  6  ω   -107.00 -80.00   0.50    1.00    -- -102.00  77.00-180.00   54
  7  ω   -115.00 -89.00   0.50    1.00    -- -102.00 125.00-120.00   52
  8  ω    -71.00  20.00   0.50    0.40    --  -46.62  86.00  42.00  182
  9  ω     31.00  58.00   0.50    0.40    --   46.62 -86.00 -76.00   54
 10  ω     34.00 117.00   0.50    1.00    --  107.00-125.00-180.00  166
 11  ω     68.00 107.00   0.50    1.00    --  107.00 -86.00 -76.00   78
 12  ω     43.00 115.00   0.50    1.00    --  107.00-125.00-120.00  144
 13  ω     46.00  79.00   0.50    1.00    --  107.00 -45.00 -60.00   66
 14  ω     39.00 131.00   0.50    1.00    --  107.00 -77.00 -60.00  184
 15  ω     36.00  79.00   0.50    1.00    --  107.00 -45.00 120.00   86
 16  ω     68.00  97.00   0.50    1.00    --  107.00 -94.00 150.00   58
 17  ω     82.00 116.00   0.50    1.00    --  107.00-125.00 120.00   68
 18  ω     53.00  78.00   0.50    1.00    --  107.00-125.00 120.00   50
 19  ω     35.00 116.00   0.50    1.00    --  107.00-125.00  60.00  162
 20  ω     35.00  71.00   0.50    1.00    --  107.00 -30.00 150.00   72
 21  ω     38.00  68.00   0.50    1.00    --  107.00 -45.00  90.00   60
 22  ω    -23.00  21.00   0.50    0.40    --   46.62 -86.00 -76.00   88
 23  ω    -22.00  62.00   0.50    0.40    --   46.62 -37.00-180.00  168
 24  ω     34.00 125.00   0.50    1.00    --  107.00 -15.00-120.00  182
 25  ω    152.00 178.00   0.50    1.00    --  107.00  86.00  42.00   52
 26  ω     82.00 142.00   0.50    1.00    --  107.00  86.00  42.00  120
 27  ω     36.00  69.00   0.50    1.00    --  107.00 -30.00-150.00   66
 28  ω     32.00  69.00   0.50    1.00    --  107.00 -30.00-120.00   74
 29  ω     37.00  66.00   0.50    1.00    --  107.00 -30.00 -90.00   58
 30  ω     35.00 109.00   0.50    1.00    --  107.00 -94.00-120.00  148
 31  ω    -79.00 -54.00   0.50    1.00    -- -102.00  86.00  42.00   50
 32  ω    -87.00 -30.00   0.50    1.00    -- -102.00 125.00  60.00  114
 33  ω    -57.00 -32.00   0.50    1.00    -- -102.00  30.00 150.00   50
 34  ω    -63.00 -29.00   0.50    1.00    -- -102.00  30.00  90.00   68
 35  ω   -116.00 -89.00   0.50    1.00    -- -102.00 125.00  60.00   54
 36  ω   -145.00-118.00   0.50    1.00    -- -102.00 -77.00-120.00   54
 37  ω   -105.00 -78.00   0.50    1.00    -- -102.00 -77.00-120.00   54
 38  ω   -119.00 -72.00   0.50    0.40    --  -46.62-125.00 -30.00   94
 39  ω   -116.00 -71.00   0.50    0.40    --  -46.62-125.00  30.00   90
 40  ω   -111.00 -84.00   0.50    0.40    --  -46.62-125.00  60.00   54
 41  ω   -117.00 -90.00   0.50    0.40    --  -46.62-125.00 150.00   54
 42  ω   -112.00 -85.00   0.50    1.00    -- -102.00 -94.00  30.00   54
 43  ω   -165.00-140.00   0.50    1.00    -- -102.00 -94.00  30.00   50
 44  ω   -165.00 -88.00   0.50    1.00    -- -102.00 -86.00 -76.00  154
;
_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      0.0298930000
_diffrn_orient_matrix_UB_12      0.0462083000
_diffrn_orient_matrix_UB_13      -0.0597916000
_diffrn_orient_matrix_UB_21      -0.0546002000
_diffrn_orient_matrix_UB_22      0.0922580000
_diffrn_orient_matrix_UB_23      0.0185951000
_diffrn_orient_matrix_UB_31      0.1382528000
_diffrn_orient_matrix_UB_32      0.0927765000
_diffrn_orient_matrix_UB_33      0.0320042000
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.356
_diffrn_reflns_theta_min         4.094
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61493
_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    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0484P)²+3.3636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10851
_reflns_number_total             11409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00766e2.cif
_cod_data_source_block           yrc112709_cecl3(dppb)2_sq
_cod_original_cell_volume        2808.70(6)
_cod_database_code               7710718
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C32 H32 O32 P32 Cl32 Ce32 '
_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   0.466
_shelx_estimated_absorpt_t_min   0.345
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a 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 1.564
_oxdiff_exptl_absorpt_empirical_full_min 0.685
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
Ce1 Ce 0.79188(2) 0.33150(2) 0.73027(2) 0.01758(6) Uani 1 1 d . . . . .
Cl1 Cl 0.95849(8) 0.30613(7) 0.82060(4) 0.02857(17) Uani 1 1 d . . . . .
Cl2 Cl 1.02107(8) 0.53014(7) 0.72184(4) 0.03336(18) Uani 1 1 d . . . . .
Cl3 Cl 0.57167(9) 0.34085(8) 0.67044(4) 0.03560(19) Uani 1 1 d . . . . .
P1 P 0.76434(7) 0.54504(7) 0.86249(3) 0.01823(15) Uani 1 1 d . . . . .
P2 P 0.60313(7) 0.23195(7) 0.86262(3) 0.01889(15) Uani 1 1 d . . . . .
P3 P 0.84630(8) 0.19270(7) 0.58297(3) 0.02233(16) Uani 1 1 d . . . . .
P4 P 0.66578(7) -0.01146(7) 0.67226(4) 0.01974(15) Uani 1 1 d . . . . .
O1 O 0.7849(2) 0.48792(19) 0.80338(9) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.6319(2) 0.24602(19) 0.79978(10) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.8112(2) 0.2781(2) 0.62368(10) 0.0248(5) Uani 1 1 d . . . . .
O4 O 0.7399(2) 0.11957(19) 0.70112(10) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.5062(3) -0.0767(3) 0.69601(15) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.4546(4) -0.1875(4) 0.7140(2) 0.0377(9) Uani 1 1 d . . . . .
H2 H 0.503960 -0.231096 0.715091 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3296(4) -0.2330(4) 0.7305(2) 0.0428(10) Uani 1 1 d . . . . .
H3 H 0.295038 -0.307609 0.741932 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2569(3) -0.1685(3) 0.72985(17) 0.0313(8) Uani 1 1 d . . . . .
H4 H 0.172778 -0.199781 0.740426 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3086(4) -0.0569(3) 0.71350(18) 0.0315(7) Uani 1 1 d . . . . .
H5 H 0.259805 -0.012644 0.713967 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4324(3) -0.0108(3) 0.69648(16) 0.0275(7) Uani 1 1 d . . . . .
H6 H 0.466576 0.064104 0.685340 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7561(3) -0.0940(3) 0.69231(15) 0.0242(6) Uani 1 1 d . . . . .
C8 C 0.8708(3) -0.0330(3) 0.73414(16) 0.0290(7) Uani 1 1 d . . . . .
H8 H 0.901449 0.048867 0.749847 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9397(4) -0.0960(4) 0.75239(17) 0.0351(8) Uani 1 1 d . . . . .
H9 H 1.017420 -0.055422 0.779903 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8934(4) -0.2182(4) 0.72994(18) 0.0377(9) Uani 1 1 d . . . . .
H10 H 0.938756 -0.259788 0.743029 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7784(4) -0.2786(4) 0.68764(18) 0.0360(8) Uani 1 1 d . . . . .
H11 H 0.747319 -0.360680 0.672487 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7105(4) -0.2174(3) 0.66809(18) 0.0313(7) Uani 1 1 d . . . . .
H12 H 0.635135 -0.257546 0.639087 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6353(3) -0.0365(3) 0.58922(15) 0.0229(6) Uani 1 1 d . . . . .
C14 C 0.5324(3) -0.1469(3) 0.56039(17) 0.0304(7) Uani 1 1 d . . . . .
H14 H 0.481464 -0.198916 0.583918 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5048(4) -0.1803(4) 0.49677(17) 0.0365(9) Uani 1 1 d . . . . .
H15 H 0.437808 -0.255115 0.478160 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5772(4) -0.1021(4) 0.46196(17) 0.0367(9) Uani 1 1 d . . . . .
H16 H 0.558840 -0.123848 0.419609 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6775(4) 0.0090(4) 0.48959(16) 0.0320(8) Uani 1 1 d . . . . .
H17 H 0.724383 0.061635 0.465291 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7104(3) 0.0444(3) 0.55359(14) 0.0241(7) Uani 1 1 d . . . . .
C19 C 0.9810(3) 0.1700(3) 0.61696(15) 0.0254(7) Uani 1 1 d . . . . .
C20 C 0.9932(4) 0.0637(3) 0.60073(17) 0.0317(8) Uani 1 1 d . . . . .
H20 H 0.923801 -0.003813 0.576708 0.038 Uiso 1 1 calc R U . . .
C21 C 1.1095(4) 0.0587(4) 0.62053(18) 0.0347(8) Uani 1 1 d . . . . .
H21 H 1.117748 -0.012596 0.610135 0.042 Uiso 1 1 calc R U . . .
C22 C 1.2129(4) 0.1590(4) 0.65555(18) 0.0356(8) Uani 1 1 d . . . . .
H22 H 1.291843 0.156044 0.667260 0.043 Uiso 1 1 calc R U . . .
C23 C 1.2001(4) 0.2637(4) 0.67335(19) 0.0392(9) Uani 1 1 d . . . . .
H23 H 1.269197 0.330188 0.698160 0.047 Uiso 1 1 calc R U . . .
C24 C 1.0844(4) 0.2698(3) 0.65431(17) 0.0332(8) Uani 1 1 d . . . . .
H24 H 1.075572 0.340338 0.666382 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9020(4) 0.2553(3) 0.51674(17) 0.0368(9) Uani 1 1 d . . . . .
C26 C 0.9910(7) 0.2288(5) 0.4856(2) 0.0665(16) Uani 1 1 d . . . . .
H26 H 1.025281 0.179456 0.499614 0.080 Uiso 1 1 calc R U . . .
C27 C 1.0289(9) 0.2744(6) 0.4347(3) 0.089(2) Uani 1 1 d . . . . .
H27 H 1.089473 0.256881 0.414584 0.107 Uiso 1 1 calc R U . . .
C28 C 0.9784(7) 0.3448(6) 0.4137(2) 0.080(2) Uani 1 1 d . . . . .
H28 H 1.003217 0.374275 0.378560 0.096 Uiso 1 1 calc R U . . .
C29 C 0.8909(6) 0.3734(6) 0.4436(3) 0.082(2) Uani 1 1 d . . . . .
H29 H 0.856165 0.421462 0.428540 0.099 Uiso 1 1 calc R U . . .
C30 C 0.8537(5) 0.3298(5) 0.4969(2) 0.0583(14) Uani 1 1 d . . . . .
H30 H 0.797185 0.351374 0.518371 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5912(3) 0.0883(3) 0.87604(15) 0.0234(6) Uani 1 1 d . . . . .
C32 C 0.6808(4) 0.0509(3) 0.85271(16) 0.0297(7) Uani 1 1 d . . . . .
H32 H 0.744818 0.100035 0.832520 0.036 Uiso 1 1 calc R U . . .
C33 C 0.6746(4) -0.0604(3) 0.85956(18) 0.0329(8) Uani 1 1 d . . . . .
H33 H 0.735043 -0.085269 0.844171 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5789(4) -0.1340(3) 0.88921(18) 0.0331(8) Uani 1 1 d . . . . .
H34 H 0.574605 -0.208543 0.893414 0.040 Uiso 1 1 calc R U . . .
C35 C 0.4895(4) -0.0970(3) 0.91263(18) 0.0332(8) Uani 1 1 d . . . . .
H35 H 0.425837 -0.146318 0.932950 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4947(3) 0.0138(3) 0.90579(18) 0.0304(7) Uani 1 1 d . . . . .
H36 H 0.433851 0.038186 0.921047 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4490(3) 0.2367(3) 0.87461(14) 0.0208(6) Uani 1 1 d . . . . .
C38 C 0.3640(3) 0.2278(3) 0.82365(15) 0.0253(7) Uani 1 1 d . . . . .
H38 H 0.387751 0.220890 0.784926 0.030 Uiso 1 1 calc R U . . .
C39 C 0.2441(3) 0.2295(3) 0.83099(16) 0.0279(7) Uani 1 1 d . . . . .
H39 H 0.187573 0.223672 0.797072 0.033 Uiso 1 1 calc R U . . .
C40 C 0.2083(3) 0.2397(3) 0.88855(16) 0.0264(7) Uani 1 1 d . . . . .
H40 H 0.127397 0.239863 0.893224 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2932(3) 0.2497(3) 0.93916(16) 0.0259(7) Uani 1 1 d . . . . .
H41 H 0.268983 0.256772 0.977759 0.031 Uiso 1 1 calc R U . . .
C42 C 0.4136(3) 0.2492(3) 0.93292(14) 0.0218(6) Uani 1 1 d . . . . .
H42 H 0.470659 0.257065 0.967147 0.026 Uiso 1 1 calc R U . . .
C43 C 0.7226(3) 0.3479(3) 0.92477(14) 0.0197(6) Uani 1 1 d . . . . .
C44 C 0.7492(3) 0.3077(3) 0.97669(14) 0.0213(6) Uani 1 1 d . . . . .
H44 H 0.715663 0.225266 0.975497 0.026 Uiso 1 1 calc R U . . .
C45 C 0.8242(3) 0.3869(3) 1.03022(14) 0.0236(6) Uani 1 1 d . . . . .
H45 H 0.839305 0.357341 1.064317 0.028 Uiso 1 1 calc R U . . .
C46 C 0.8762(3) 0.5095(3) 1.03266(15) 0.0230(6) Uani 1 1 d . . . . .
H46 H 0.924927 0.563133 1.068560 0.028 Uiso 1 1 calc R U . . .
C47 C 0.8550(3) 0.5518(3) 0.98082(14) 0.0222(6) Uani 1 1 d . . . . .
H47 H 0.892433 0.634411 0.982258 0.027 Uiso 1 1 calc R U . . .
C48 C 0.7791(3) 0.4740(3) 0.92650(14) 0.0194(6) Uani 1 1 d . . . . .
C49 C 0.6059(3) 0.5466(3) 0.85743(15) 0.0219(6) Uani 1 1 d . . . . .
C50 C 0.5482(3) 0.5481(3) 0.79992(16) 0.0265(7) Uani 1 1 d . . . . .
H50 H 0.592455 0.550055 0.766473 0.032 Uiso 1 1 calc R U . . .
C51 C 0.4246(4) 0.5465(3) 0.79361(18) 0.0311(8) Uani 1 1 d . . . . .
H51 H 0.386340 0.548315 0.755801 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3578(3) 0.5423(3) 0.84324(19) 0.0319(8) Uani 1 1 d . . . . .
H52 H 0.274326 0.539820 0.838426 0.038 Uiso 1 1 calc R U . . .
C53 C 0.4154(3) 0.5418(3) 0.90032(18) 0.0291(7) Uani 1 1 d . . . . .
H53 H 0.371117 0.540242 0.933716 0.035 Uiso 1 1 calc R U . . .
C54 C 0.5386(3) 0.5435(3) 0.90715(16) 0.0235(6) Uani 1 1 d . . . . .
H54 H 0.576759 0.542664 0.945192 0.028 Uiso 1 1 calc R U . . .
C55 C 0.8914(3) 0.6979(3) 0.88198(14) 0.0220(6) Uani 1 1 d . . . . .
C56 C 0.8735(4) 0.7956(3) 0.91040(15) 0.0276(7) Uani 1 1 d . . . . .
H56 H 0.791965 0.784583 0.921090 0.033 Uiso 1 1 calc R U . . .
C57 C 0.9781(4) 0.9100(3) 0.92279(18) 0.0370(9) Uani 1 1 d . . . . .
H57 H 0.966433 0.975683 0.941683 0.044 Uiso 1 1 calc R U . . .
C58 C 1.0994(4) 0.9263(3) 0.90709(19) 0.0384(9) Uani 1 1 d . . . . .
H58 H 1.169780 1.002604 0.916692 0.046 Uiso 1 1 calc R U . . .
C59 C 1.1168(4) 0.8298(3) 0.87712(17) 0.0329(8) Uani 1 1 d . . . . .
H59 H 1.197929 0.841681 0.865641 0.039 Uiso 1 1 calc R U . . .
C60 C 1.0135(3) 0.7160(3) 0.86435(15) 0.0251(7) Uani 1 1 d . . . . .
H60 H 1.024902 0.651175 0.844036 0.030 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ce Ce -1.8482 9.6596 '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'
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
Cl2 Ce1 Cl1 82.62(3) . . ?
Cl2 Ce1 Cl3 110.72(3) . . ?
Cl3 Ce1 Cl1 160.76(3) . . ?
O1 Ce1 Cl1 87.65(5) . . ?
O1 Ce1 Cl2 77.67(6) . . ?
O1 Ce1 Cl3 82.05(6) . . ?
O1 Ce1 O2 69.19(7) . . ?
O1 Ce1 O3 142.70(7) . . ?
O1 Ce1 O4 147.60(8) . . ?
O2 Ce1 Cl1 80.71(5) . . ?
O2 Ce1 Cl2 143.29(5) . . ?
O2 Ce1 Cl3 80.44(6) . . ?
O3 Ce1 Cl1 118.55(6) . . ?
O3 Ce1 Cl2 79.93(6) . . ?
O3 Ce1 Cl3 78.49(6) . . ?
O3 Ce1 O2 136.65(8) . . ?
O4 Ce1 Cl1 78.55(5) . . ?
O4 Ce1 Cl2 128.31(6) . . ?
O4 Ce1 Cl3 101.81(6) . . ?
O4 Ce1 O2 79.65(7) . . ?
O4 Ce1 O3 68.31(7) . . ?
O1 P1 C48 114.41(13) . . ?
O1 P1 C49 111.99(14) . . ?
O1 P1 C55 107.42(14) . . ?
C49 P1 C48 107.22(15) . . ?
C49 P1 C55 109.25(15) . . ?
C55 P1 C48 106.33(14) . . ?
O2 P2 C31 110.11(14) . . ?
O2 P2 C37 111.87(14) . . ?
O2 P2 C43 115.94(14) . . ?
C31 P2 C43 107.04(15) . . ?
C37 P2 C31 107.52(15) . . ?
C37 P2 C43 103.84(14) . . ?
O3 P3 C18 114.71(15) . . ?
O3 P3 C19 114.14(15) . . ?
O3 P3 C25 109.01(17) . . ?
C19 P3 C18 107.42(16) . . ?
C19 P3 C25 104.75(18) . . ?
C25 P3 C18 106.06(16) . . ?
O4 P4 C1 111.15(14) . . ?
O4 P4 C7 110.75(14) . . ?
O4 P4 C13 112.50(14) . . ?
C1 P4 C7 108.75(15) . . ?
C1 P4 C13 105.98(15) . . ?
C7 P4 C13 107.49(15) . . ?
P1 O1 Ce1 156.93(13) . . ?
P2 O2 Ce1 149.72(13) . . ?
P3 O3 Ce1 140.25(13) . . ?
P4 O4 Ce1 160.14(14) . . ?
C2 C1 P4 123.5(3) . . ?
C2 C1 C6 119.2(3) . . ?
C6 C1 P4 117.3(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P4 118.0(3) . . ?
C8 C7 C12 120.4(3) . . ?
C12 C7 P4 121.6(3) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P4 115.5(3) . . ?
C14 C13 C18 119.6(3) . . ?
C18 C13 P4 124.8(2) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(4) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 P3 125.8(2) . . ?
C17 C18 P3 116.4(3) . . ?
C17 C18 C13 117.8(3) . . ?
C20 C19 P3 122.4(3) . . ?
C20 C19 C24 119.8(3) . . ?
C24 C19 P3 117.2(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 P3 121.7(4) . . ?
C30 C25 P3 118.7(4) . . ?
C30 C25 C26 119.6(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(7) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 118.9(6) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 P2 116.8(3) . . ?
C32 C31 C36 119.8(3) . . ?
C36 C31 P2 123.3(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P2 118.2(3) . . ?
C38 C37 C42 119.8(3) . . ?
C42 C37 P2 122.0(2) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 120.3 . . ?
C41 C42 C37 119.4(3) . . ?
C41 C42 H42 120.3 . . ?
C44 C43 P2 115.8(2) . . ?
C44 C43 C48 118.3(3) . . ?
C48 C43 P2 125.6(2) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.1(3) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(3) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.1(3) . . ?
C48 C47 H47 118.9 . . ?
C43 C48 P1 125.3(2) . . ?
C47 C48 P1 116.2(2) . . ?
C47 C48 C43 118.5(3) . . ?
C50 C49 P1 117.4(3) . . ?
C54 C49 P1 122.8(2) . . ?
C54 C49 C50 119.8(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C56 C55 P1 124.4(3) . . ?
C56 C55 C60 119.8(3) . . ?
C60 C55 P1 115.7(2) . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.7(4) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(4) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.9(4) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0(3) . . ?
C59 C60 H60 120.0 . . ?
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
Ce1 Cl1 2.8053(8) . ?
Ce1 Cl2 2.7804(8) . ?
Ce1 Cl3 2.7954(8) . ?
Ce1 O1 2.388(2) . ?
Ce1 O2 2.477(2) . ?
Ce1 O3 2.435(2) . ?
Ce1 O4 2.427(2) . ?
P1 O1 1.492(2) . ?
P1 C48 1.825(3) . ?
P1 C49 1.798(3) . ?
P1 C55 1.805(3) . ?
P2 O2 1.488(2) . ?
P2 C31 1.811(3) . ?
P2 C37 1.809(3) . ?
P2 C43 1.830(3) . ?
P3 O3 1.499(2) . ?
P3 C18 1.824(3) . ?
P3 C19 1.799(4) . ?
P3 C25 1.811(4) . ?
P4 O4 1.501(2) . ?
P4 C1 1.802(3) . ?
P4 C7 1.804(3) . ?
P4 C13 1.823(3) . ?
C1 C2 1.391(5) . ?
C1 C6 1.396(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(5) . ?
C7 C12 1.406(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(5) . ?
C13 C18 1.414(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.409(5) . ?
C19 C20 1.389(5) . ?
C19 C24 1.395(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(7) . ?
C25 C30 1.368(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.350(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.405(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(5) . ?
C31 C36 1.394(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(5) . ?
C37 C42 1.401(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.393(4) . ?
C43 C48 1.422(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.399(4) . ?
C49 C50 1.406(5) . ?
C49 C54 1.393(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.389(5) . ?
C55 C60 1.402(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.391(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.386(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(5) . ?
C60 H60 0.9300 . ?
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 C49 C50 C51 178.5(3) . . . . ?
P1 C49 C54 C53 -178.3(2) . . . . ?
P1 C55 C56 C57 -179.4(3) . . . . ?
P1 C55 C60 C59 179.9(3) . . . . ?
P2 C31 C32 C33 -177.9(3) . . . . ?
P2 C31 C36 C35 177.9(3) . . . . ?
P2 C37 C38 C39 179.1(3) . . . . ?
P2 C37 C42 C41 -178.6(2) . . . . ?
P2 C43 C44 C45 -171.4(3) . . . . ?
P2 C43 C48 P1 -10.2(4) . . . . ?
P2 C43 C48 C47 171.3(2) . . . . ?
P3 C19 C20 C21 169.0(3) . . . . ?
P3 C19 C24 C23 -169.1(3) . . . . ?
P3 C25 C26 C27 178.1(5) . . . . ?
P3 C25 C30 C29 -176.5(4) . . . . ?
P4 C1 C2 C3 -178.6(3) . . . . ?
P4 C1 C6 C5 179.2(3) . . . . ?
P4 C7 C8 C9 177.4(3) . . . . ?
P4 C7 C12 C11 -175.9(3) . . . . ?
P4 C13 C14 C15 -175.7(3) . . . . ?
P4 C13 C18 P3 -3.5(4) . . . . ?
P4 C13 C18 C17 177.2(3) . . . . ?
O1 P1 C48 C43 -44.8(3) . . . . ?
O1 P1 C48 C47 133.8(2) . . . . ?
O1 P1 C49 C50 -27.5(3) . . . . ?
O1 P1 C49 C54 150.9(3) . . . . ?
O1 P1 C55 C56 143.8(3) . . . . ?
O1 P1 C55 C60 -33.7(3) . . . . ?
O2 P2 C31 C32 39.7(3) . . . . ?
O2 P2 C31 C36 -137.5(3) . . . . ?
O2 P2 C37 C38 12.6(3) . . . . ?
O2 P2 C37 C42 -167.2(2) . . . . ?
O2 P2 C43 C44 -141.7(2) . . . . ?
O2 P2 C43 C48 44.8(3) . . . . ?
O3 P3 C18 C13 -58.6(3) . . . . ?
O3 P3 C18 C17 120.7(3) . . . . ?
O3 P3 C19 C20 151.6(3) . . . . ?
O3 P3 C19 C24 -37.5(3) . . . . ?
O3 P3 C25 C26 151.6(4) . . . . ?
O3 P3 C25 C30 -28.9(4) . . . . ?
O4 P4 C1 C2 -135.0(3) . . . . ?
O4 P4 C1 C6 44.5(3) . . . . ?
O4 P4 C7 C8 5.6(3) . . . . ?
O4 P4 C7 C12 -176.4(3) . . . . ?
O4 P4 C13 C14 -159.3(3) . . . . ?
O4 P4 C13 C18 23.2(3) . . . . ?
C1 P4 O4 Ce1 -57.0(4) . . . . ?
C1 P4 C7 C8 -116.8(3) . . . . ?
C1 P4 C7 C12 61.2(3) . . . . ?
C1 P4 C13 C14 -37.6(3) . . . . ?
C1 P4 C13 C18 144.9(3) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C6 C1 C2 C3 1.9(6) . . . . ?
C7 P4 O4 Ce1 -178.0(4) . . . . ?
C7 P4 C1 C2 -12.8(4) . . . . ?
C7 P4 C1 C6 166.7(3) . . . . ?
C7 P4 C13 C14 78.5(3) . . . . ?
C7 P4 C13 C18 -99.0(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C7 C12 C11 2.0(5) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C7 -1.6(6) . . . . ?
C12 C7 C8 C9 -0.7(5) . . . . ?
C13 P4 O4 Ce1 61.7(4) . . . . ?
C13 P4 C1 C2 102.5(3) . . . . ?
C13 P4 C1 C6 -78.0(3) . . . . ?
C13 P4 C7 C8 128.9(3) . . . . ?
C13 P4 C7 C12 -53.1(3) . . . . ?
C13 C14 C15 C16 -2.0(6) . . . . ?
C14 C13 C18 P3 179.1(3) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 1.4(6) . . . . ?
C16 C17 C18 P3 179.2(3) . . . . ?
C16 C17 C18 C13 -1.4(5) . . . . ?
C18 P3 O3 Ce1 85.6(2) . . . . ?
C18 P3 C19 C20 23.2(3) . . . . ?
C18 P3 C19 C24 -165.9(3) . . . . ?
C18 P3 C25 C26 -84.4(4) . . . . ?
C18 P3 C25 C30 95.1(4) . . . . ?
C18 C13 C14 C15 1.9(5) . . . . ?
C19 P3 O3 Ce1 -39.0(3) . . . . ?
C19 P3 C18 C13 69.5(3) . . . . ?
C19 P3 C18 C17 -111.2(3) . . . . ?
C19 P3 C25 C26 29.1(4) . . . . ?
C19 P3 C25 C30 -151.4(3) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C19 C24 C23 2.1(6) . . . . ?
C20 C21 C22 C23 2.7(6) . . . . ?
C21 C22 C23 C24 -2.2(7) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C24 C19 C20 C21 -1.6(6) . . . . ?
C25 P3 O3 Ce1 -155.7(2) . . . . ?
C25 P3 C18 C13 -179.0(3) . . . . ?
C25 P3 C18 C17 0.4(3) . . . . ?
C25 P3 C19 C20 -89.3(3) . . . . ?
C25 P3 C19 C24 81.6(3) . . . . ?
C25 C26 C27 C28 -0.8(10) . . . . ?
C26 C25 C30 C29 3.0(7) . . . . ?
C26 C27 C28 C29 1.3(11) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C28 C29 C30 C25 -2.6(9) . . . . ?
C30 C25 C26 C27 -1.3(8) . . . . ?
C31 P2 O2 Ce1 -100.4(3) . . . . ?
C31 P2 C37 C38 -108.4(3) . . . . ?
C31 P2 C37 C42 71.8(3) . . . . ?
C31 P2 C43 C44 -18.4(3) . . . . ?
C31 P2 C43 C48 168.1(3) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C31 C36 C35 0.8(6) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C31 -0.9(6) . . . . ?
C36 C31 C32 C33 -0.6(6) . . . . ?
C37 P2 O2 Ce1 140.1(3) . . . . ?
C37 P2 C31 C32 161.8(3) . . . . ?
C37 P2 C31 C36 -15.4(3) . . . . ?
C37 P2 C43 C44 95.1(3) . . . . ?
C37 P2 C43 C48 -78.4(3) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C37 C42 C41 1.6(5) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 C42 -0.2(5) . . . . ?
C40 C41 C42 C37 -0.9(5) . . . . ?
C42 C37 C38 C39 -1.1(5) . . . . ?
C43 P2 O2 Ce1 21.3(3) . . . . ?
C43 P2 C31 C32 -87.1(3) . . . . ?
C43 P2 C31 C36 95.6(3) . . . . ?
C43 P2 C37 C38 138.4(3) . . . . ?
C43 P2 C37 C42 -41.4(3) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C44 C43 C48 P1 176.4(2) . . . . ?
C44 C43 C48 C47 -2.0(4) . . . . ?
C44 C45 C46 C47 -1.4(5) . . . . ?
C45 C46 C47 C48 1.9(5) . . . . ?
C46 C47 C48 P1 -178.8(2) . . . . ?
C46 C47 C48 C43 -0.2(5) . . . . ?
C48 P1 O1 Ce1 23.8(4) . . . . ?
C48 P1 C49 C50 -153.8(2) . . . . ?
C48 P1 C49 C54 24.6(3) . . . . ?
C48 P1 C55 C56 -93.3(3) . . . . ?
C48 P1 C55 C60 89.2(3) . . . . ?
C48 C43 C44 C45 2.6(5) . . . . ?
C49 P1 O1 Ce1 -98.5(4) . . . . ?
C49 P1 C48 C43 80.1(3) . . . . ?
C49 P1 C48 C47 -101.4(3) . . . . ?
C49 P1 C55 C56 22.1(3) . . . . ?
C49 P1 C55 C60 -155.4(2) . . . . ?
C49 C50 C51 C52 -0.7(5) . . . . ?
C50 C49 C54 C53 0.1(5) . . . . ?
C50 C51 C52 C53 1.2(5) . . . . ?
C51 C52 C53 C54 -1.0(5) . . . . ?
C52 C53 C54 C49 0.4(5) . . . . ?
C54 C49 C50 C51 0.1(5) . . . . ?
C55 P1 O1 Ce1 141.6(3) . . . . ?
C55 P1 C48 C43 -163.2(3) . . . . ?
C55 P1 C48 C47 15.4(3) . . . . ?
C55 P1 C49 C50 91.4(3) . . . . ?
C55 P1 C49 C54 -90.2(3) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C56 C55 C60 C59 2.3(5) . . . . ?
C56 C57 C58 C59 2.1(6) . . . . ?
C57 C58 C59 C60 -1.8(6) . . . . ?
C58 C59 C60 C55 -0.4(5) . . . . ?
C60 C55 C56 C57 -2.0(5) . . . . ?
