#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:43:03 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181635 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/86/7038664.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_7038664
loop_
_publ_author_name
'Au-Yeung, Ka-Chun'
'So, Yat-Ming'
'Wang, Guo-Cang'
'Sung, Herman H.-Y.'
'Williams, Ian D.'
'Leung, Wa-Hung'
_publ_section_title
;
 Iodosylbenzene and iodylbenzene adducts of cerium(iv) complexes bearing
 chelating oxygen ligands.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5434
_journal_page_last               5438
_journal_paper_doi               10.1039/c6dt00267f
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C42 H89 Ce Cl I N3 O7 P6'
_chemical_formula_sum            'C42 H89 Ce Cl I N3 O7 P6'
_chemical_formula_weight         1236.45
_chemical_name_systematic
;
 ? 
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-07-09
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3517(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8270(2)
_cell_length_b                   12.71458(13)
_cell_length_c                   20.51840(19)
_cell_measurement_reflns_used    10039
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      75.2910
_cell_measurement_theta_min      4.5070
_cell_volume                     5684.55(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.6851
_diffrn_measurement_details
;
  1 omega   35.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 32

  2 omega  -49.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  -60.0000 84

  3 omega  -44.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000   60.0000 79

  4 omega   46.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453 -125.0000  -30.0000 27

  5 omega   36.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 26

  6 omega   77.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 29

  7 omega  101.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  -30.0000 75

  8 omega   39.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000 -150.0000 101

  9 omega   33.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703    0.0000  -30.0000 145

 10 omega -115.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  150.0000 97

 11 omega -120.00   -7.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -77.0000  -60.0000 113
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0583259000
_diffrn_orient_matrix_UB_12      -0.0241544000
_diffrn_orient_matrix_UB_13      0.0360676000
_diffrn_orient_matrix_UB_21      0.0021154000
_diffrn_orient_matrix_UB_22      0.1113312000
_diffrn_orient_matrix_UB_23      0.0297007000
_diffrn_orient_matrix_UB_31      -0.0399098000
_diffrn_orient_matrix_UB_32      0.0412384000
_diffrn_orient_matrix_UB_33      -0.0589409000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11724
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.03
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    12.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ACN/Et2O'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.0048(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                7395
_reflns_number_total             7434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00267f2.cif
_cod_data_source_block           so91cult
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038664--7038666.cif.
;
_cod_original_cell_volume        5684.56(9)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7038664
_chemical_oxdiff_formula         'Ce2 O9 Cl2 N4 Pp16 P8'
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.425888(9) 0.244467(14) 0.400299(9) 0.00547(5) Uani 1 1 d .
I1 I 0.361822(10) 0.009740(16) 0.317592(11) 0.01149(6) Uani 1 1 d .
Cl1 Cl 0.36951(5) -0.19351(7) 0.28616(5) 0.0260(2) Uani 1 1 d .
P1 P 0.45669(4) -0.00648(7) 0.48904(5) 0.01015(18) Uani 1 1 d .
P2 P 0.52925(4) 0.16443(7) 0.53514(4) 0.00891(17) Uani 1 1 d .
P3 P 0.53633(4) 0.24575(7) 0.27630(5) 0.0112(2) Uani 1 1 d .
P4 P 0.54397(4) 0.42630(7) 0.35906(4) 0.00818(17) Uani 1 1 d .
P5 P 0.31564(4) 0.34246(7) 0.50961(4) 0.00860(17) Uani 1 1 d .
P6 P 0.30664(4) 0.44179(7) 0.38443(4) 0.00701(17) Uani 1 1 d .
O1 O 0.42320(11) 0.06853(19) 0.44009(11) 0.0102(5) Uani 1 1 d .
O2 O 0.50904(11) 0.2273(2) 0.47360(12) 0.0100(5) Uani 1 1 d .
O3 O 0.48887(11) 0.1959(2) 0.31951(12) 0.0130(5) Uani 1 1 d .
O4 O 0.48387(10) 0.39314(19) 0.38898(11) 0.0097(5) Uani 1 1 d .
O5 O 0.37284(11) 0.2814(2) 0.49048(12) 0.0103(5) Uani 1 1 d .
O6 O 0.35852(11) 0.3722(2) 0.36241(11) 0.0108(5) Uani 1 1 d .
O7 O 0.35830(11) 0.1605(2) 0.33835(12) 0.0124(5) Uani 1 1 d .
N1 N 0.51125(13) 0.0436(2) 0.53394(15) 0.0114(6) Uani 1 1 d .
N2 N 0.56367(14) 0.3560(2) 0.30000(15) 0.0131(6) Uani 1 1 d .
N3 N 0.28350(13) 0.4159(2) 0.45491(14) 0.0098(6) Uani 1 1 d .
C1 C 0.4866(2) -0.1147(3) 0.4421(2) 0.0215(9) Uani 1 1 d .
H1 H 0.4512 -0.1472 0.4162 0.026 Uiso 1 1 calc R
C2 C 0.5315(3) -0.0735(4) 0.3940(2) 0.0379(12) Uani 1 1 d .
H2A H 0.5131 -0.0138 0.3698 0.057 Uiso 1 1 calc R
H2B H 0.5410 -0.1295 0.3633 0.057 Uiso 1 1 calc R
H2C H 0.5694 -0.0506 0.4179 0.057 Uiso 1 1 calc R
C3 C 0.5157(2) -0.1998(4) 0.4859(2) 0.0335(11) Uani 1 1 d .
H3A H 0.5324 -0.2552 0.4589 0.040 Uiso 1 1 calc R
H3B H 0.4846 -0.2299 0.5130 0.040 Uiso 1 1 calc R
H3C H 0.5489 -0.1691 0.5141 0.040 Uiso 1 1 calc R
C4 C 0.40023(18) -0.0629(3) 0.5416(2) 0.0185(8) Uani 1 1 d .
H4 H 0.4218 -0.1167 0.5702 0.022 Uiso 1 1 calc R
C5 C 0.3484(2) -0.1188(4) 0.5018(2) 0.0300(10) Uani 1 1 d .
H5A H 0.3257 -0.0675 0.4741 0.045 Uiso 1 1 calc R
H5B H 0.3205 -0.1518 0.5315 0.045 Uiso 1 1 calc R
H5C H 0.3658 -0.1729 0.4743 0.045 Uiso 1 1 calc R
C6 C 0.3757(2) 0.0212(4) 0.5855(2) 0.0253(10) Uani 1 1 d .
H6A H 0.4090 0.0470 0.6154 0.038 Uiso 1 1 calc R
H6B H 0.3431 -0.0085 0.6107 0.038 Uiso 1 1 calc R
H6C H 0.3592 0.0797 0.5588 0.038 Uiso 1 1 calc R
C7 C 0.61204(16) 0.1750(3) 0.54431(19) 0.0166(8) Uani 1 1 d .
H7 H 0.6226 0.2511 0.5495 0.020 Uiso 1 1 calc R
C8 C 0.6408(2) 0.1353(5) 0.4833(2) 0.0347(12) Uani 1 1 d .
H8A H 0.6367 0.0586 0.4807 0.052 Uiso 1 1 calc R
H8B H 0.6844 0.1542 0.4852 0.052 Uiso 1 1 calc R
H8C H 0.6200 0.1674 0.4447 0.052 Uiso 1 1 calc R
C9 C 0.63945(18) 0.1166(4) 0.6051(2) 0.0266(10) Uani 1 1 d .
H9A H 0.6232 0.1470 0.6444 0.040 Uiso 1 1 calc R
H9B H 0.6842 0.1236 0.6074 0.040 Uiso 1 1 calc R
H9C H 0.6284 0.0419 0.6021 0.040 Uiso 1 1 calc R
C10 C 0.49556(17) 0.2326(3) 0.60255(19) 0.0123(7) Uani 1 1 d .
H10 H 0.4504 0.2323 0.5913 0.015 Uiso 1 1 calc R
C11 C 0.50313(18) 0.1795(3) 0.66913(18) 0.0195(8) Uani 1 1 d .
H11A H 0.4982 0.1033 0.6639 0.029 Uiso 1 1 calc R
H11B H 0.4720 0.2063 0.6974 0.029 Uiso 1 1 calc R
H11C H 0.5441 0.1947 0.6890 0.029 Uiso 1 1 calc R
C12 C 0.5137(2) 0.3496(3) 0.6048(2) 0.0244(9) Uani 1 1 d .
H12A H 0.5564 0.3563 0.6216 0.037 Uiso 1 1 calc R
H12B H 0.4869 0.3875 0.6335 0.037 Uiso 1 1 calc R
H12C H 0.5092 0.3793 0.5607 0.037 Uiso 1 1 calc R
C13 C 0.59951(17) 0.1524(3) 0.27349(18) 0.0158(8) Uani 1 1 d .
H13 H 0.6125 0.1360 0.3199 0.019 Uiso 1 1 calc R
C14 C 0.65631(19) 0.1967(4) 0.2426(2) 0.0244(9) Uani 1 1 d .
H14A H 0.6486 0.2005 0.1951 0.037 Uiso 1 1 calc R
H14B H 0.6915 0.1507 0.2530 0.037 Uiso 1 1 calc R
H14C H 0.6651 0.2673 0.2598 0.037 Uiso 1 1 calc R
C15 C 0.5790(2) 0.0484(3) 0.2424(2) 0.0251(9) Uani 1 1 d .
H15A H 0.5397 0.0272 0.2591 0.038 Uiso 1 1 calc R
H15B H 0.6099 -0.0058 0.2532 0.038 Uiso 1 1 calc R
H15C H 0.5742 0.0568 0.1949 0.038 Uiso 1 1 calc R
C16 C 0.4999(2) 0.2594(3) 0.1936(2) 0.0219(9) Uani 1 1 d .
H16 H 0.4986 0.1882 0.1729 0.026 Uiso 1 1 calc R
C17 C 0.4337(2) 0.2973(4) 0.1981(2) 0.0320(11) Uani 1 1 d .
H17A H 0.4113 0.2476 0.2244 0.048 Uiso 1 1 calc R
H17B H 0.4137 0.3017 0.1542 0.048 Uiso 1 1 calc R
H17C H 0.4337 0.3669 0.2187 0.048 Uiso 1 1 calc R
C18 C 0.5361(2) 0.3325(4) 0.1506(2) 0.0310(11) Uani 1 1 d .
H18A H 0.5409 0.4014 0.1717 0.046 Uiso 1 1 calc R
H18B H 0.5138 0.3407 0.1080 0.046 Uiso 1 1 calc R
H18C H 0.5766 0.3022 0.1446 0.046 Uiso 1 1 calc R
C19 C 0.53334(17) 0.5611(3) 0.33119(18) 0.0133(7) Uani 1 1 d .
H19 H 0.5237 0.6049 0.3698 0.016 Uiso 1 1 calc R
C20 C 0.47797(18) 0.5663(3) 0.28183(18) 0.0175(8) Uani 1 1 d .
H20A H 0.4884 0.5328 0.2409 0.026 Uiso 1 1 calc R
H20B H 0.4669 0.6399 0.2735 0.026 Uiso 1 1 calc R
H20C H 0.4432 0.5293 0.2995 0.026 Uiso 1 1 calc R
C21 C 0.59082(19) 0.6076(4) 0.3023(2) 0.0261(10) Uani 1 1 d .
H21A H 0.6241 0.6116 0.3364 0.039 Uiso 1 1 calc R
H21B H 0.5816 0.6783 0.2854 0.039 Uiso 1 1 calc R
H21C H 0.6034 0.5626 0.2667 0.039 Uiso 1 1 calc R
C22 C 0.60304(16) 0.4230(3) 0.42552(18) 0.0136(7) Uani 1 1 d .
H22 H 0.5956 0.3567 0.4501 0.016 Uiso 1 1 calc R
C23 C 0.59442(19) 0.5132(3) 0.4746(2) 0.0199(9) Uani 1 1 d .
H23A H 0.6091 0.5792 0.4565 0.030 Uiso 1 1 calc R
H23B H 0.6179 0.4977 0.5157 0.030 Uiso 1 1 calc R
H23C H 0.5508 0.5199 0.4829 0.030 Uiso 1 1 calc R
C24 C 0.66932(17) 0.4153(4) 0.4050(2) 0.0245(9) Uani 1 1 d .
H24A H 0.6731 0.3553 0.3756 0.037 Uiso 1 1 calc R
H24B H 0.6971 0.4057 0.4439 0.037 Uiso 1 1 calc R
H24C H 0.6801 0.4801 0.3825 0.037 Uiso 1 1 calc R
C25 C 0.34106(18) 0.4223(3) 0.58046(18) 0.0172(8) Uani 1 1 d .
H25 H 0.3829 0.4490 0.5716 0.021 Uiso 1 1 calc R
C26 C 0.34868(19) 0.3570(4) 0.64382(18) 0.0253(10) Uani 1 1 d .
H26A H 0.3081 0.3380 0.6583 0.038 Uiso 1 1 calc R
H26B H 0.3708 0.3987 0.6778 0.038 Uiso 1 1 calc R
H26C H 0.3720 0.2930 0.6356 0.038 Uiso 1 1 calc R
C27 C 0.3014(2) 0.5192(4) 0.5899(2) 0.0273(10) Uani 1 1 d .
H27A H 0.2941 0.5555 0.5480 0.041 Uiso 1 1 calc R
H27B H 0.3225 0.5668 0.6213 0.041 Uiso 1 1 calc R
H27C H 0.2621 0.4977 0.6064 0.041 Uiso 1 1 calc R
C28 C 0.26056(19) 0.2448(3) 0.5345(2) 0.0176(9) Uani 1 1 d .
H28 H 0.2782 0.2099 0.5750 0.021 Uiso 1 1 calc R
C29 C 0.19925(19) 0.2953(4) 0.5505(2) 0.0311(11) Uani 1 1 d .
H29A H 0.2059 0.3425 0.5880 0.047 Uiso 1 1 calc R
H29B H 0.1701 0.2402 0.5610 0.047 Uiso 1 1 calc R
H29C H 0.1827 0.3355 0.5127 0.047 Uiso 1 1 calc R
C30 C 0.2514(2) 0.1609(3) 0.4818(2) 0.0245(9) Uani 1 1 d .
H30A H 0.2259 0.1892 0.4450 0.037 Uiso 1 1 calc R
H30B H 0.2310 0.0996 0.4998 0.037 Uiso 1 1 calc R
H30C H 0.2914 0.1397 0.4667 0.037 Uiso 1 1 calc R
C31 C 0.33229(16) 0.5775(3) 0.38045(18) 0.0120(7) Uani 1 1 d .
H31 H 0.3443 0.5913 0.3349 0.014 Uiso 1 1 calc R
C32 C 0.28191(17) 0.6565(3) 0.3959(2) 0.0190(8) Uani 1 1 d .
H32A H 0.2447 0.6416 0.3683 0.028 Uiso 1 1 calc R
H32B H 0.2960 0.7281 0.3872 0.028 Uiso 1 1 calc R
H32C H 0.2728 0.6503 0.4419 0.028 Uiso 1 1 calc R
C33 C 0.38919(17) 0.5941(3) 0.4266(2) 0.0177(8) Uani 1 1 d .
H33A H 0.3776 0.5892 0.4720 0.027 Uiso 1 1 calc R
H33B H 0.4066 0.6638 0.4190 0.027 Uiso 1 1 calc R
H33C H 0.4198 0.5399 0.4185 0.027 Uiso 1 1 calc R
C34 C 0.24159(16) 0.4300(3) 0.32515(17) 0.0127(7) Uani 1 1 d .
H34 H 0.2116 0.4870 0.3339 0.015 Uiso 1 1 calc R
C35 C 0.26276(18) 0.4449(3) 0.25563(17) 0.0185(8) Uani 1 1 d .
H35A H 0.2808 0.5150 0.2517 0.028 Uiso 1 1 calc R
H35B H 0.2275 0.4378 0.2241 0.028 Uiso 1 1 calc R
H35C H 0.2935 0.3913 0.2467 0.028 Uiso 1 1 calc R
C36 C 0.20941(18) 0.3246(3) 0.3313(2) 0.0220(9) Uani 1 1 d .
H36A H 0.2392 0.2676 0.3277 0.033 Uiso 1 1 calc R
H36B H 0.1770 0.3179 0.2965 0.033 Uiso 1 1 calc R
H36C H 0.1912 0.3206 0.3738 0.033 Uiso 1 1 calc R
C55 C 0.28284(18) 0.1318(3) 0.21898(19) 0.0206(9) Uani 1 1 d .
H55 H 0.3062 0.1886 0.2375 0.025 Uiso 1 1 calc R
C56 C 0.2379(2) 0.1485(4) 0.1695(2) 0.0336(11) Uani 1 1 d .
H56 H 0.2308 0.2176 0.1531 0.040 Uiso 1 1 calc R
C57 C 0.2037(2) 0.0656(4) 0.1439(2) 0.0354(12) Uani 1 1 d .
H57 H 0.1728 0.0779 0.1102 0.042 Uiso 1 1 calc R
C58 C 0.2139(2) -0.0346(4) 0.1669(2) 0.0344(11) Uani 1 1 d .
H58 H 0.1898 -0.0911 0.1492 0.041 Uiso 1 1 calc R
C59 C 0.25910(19) -0.0541(4) 0.2158(2) 0.0232(9) Uani 1 1 d .
H59 H 0.2666 -0.1234 0.2316 0.028 Uiso 1 1 calc R
C60 C 0.29261(17) 0.0294(3) 0.24062(18) 0.0130(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
O2 Ce1 O1 73.80(9)
O2 Ce1 O3 87.92(9)
O3 Ce1 O1 91.28(9)
O4 Ce1 O1 146.39(8)
O4 Ce1 O2 74.07(9)
O4 Ce1 O3 77.98(9)
O4 Ce1 O6 74.28(8)
O5 Ce1 O1 83.78(9)
O5 Ce1 O2 84.71(9)
O5 Ce1 O3 172.04(9)
O5 Ce1 O4 102.78(9)
O5 Ce1 O6 77.55(9)
O6 Ce1 O1 138.76(8)
O6 Ce1 O2 138.97(9)
O6 Ce1 O3 110.13(9)
O7 Ce1 O1 73.11(9)
O7 Ce1 O2 145.07(9)
O7 Ce1 O3 81.96(9)
O7 Ce1 O4 134.91(9)
O7 Ce1 O5 102.45(9)
O7 Ce1 O6 75.51(9)
O7 I1 Cl1 177.93(8)
O7 I1 C60 90.64(13)
C60 I1 Cl1 89.22(11)
O1 P1 N1 116.08(15)
O1 P1 C1 107.11(17)
O1 P1 C4 108.48(17)
N1 P1 C1 109.19(18)
N1 P1 C4 108.79(18)
C1 P1 C4 106.81(19)
O2 P2 N1 115.60(16)
O2 P2 C7 106.49(16)
O2 P2 C10 105.48(16)
N1 P2 C7 108.55(18)
N1 P2 C10 111.21(17)
C7 P2 C10 109.29(18)
O3 P3 N2 116.15(15)
O3 P3 C13 106.60(16)
O3 P3 C16 107.55(18)
N2 P3 C13 108.24(17)
N2 P3 C16 109.47(18)
C13 P3 C16 108.61(19)
O4 P4 N2 115.21(15)
O4 P4 C19 106.71(15)
O4 P4 C22 106.11(15)
N2 P4 C19 109.06(17)
N2 P4 C22 110.33(17)
C19 P4 C22 109.23(18)
O5 P5 N3 116.52(14)
O5 P5 C25 105.62(16)
O5 P5 C28 106.60(17)
N3 P5 C25 109.58(18)
N3 P5 C28 109.05(18)
C28 P5 C25 109.25(19)
O6 P6 N3 115.38(14)
O6 P6 C31 107.53(15)
O6 P6 C34 108.51(16)
N3 P6 C31 110.60(17)
N3 P6 C34 108.24(16)
C31 P6 C34 106.18(17)
P1 O1 Ce1 141.74(14)
P2 O2 Ce1 139.87(15)
P3 O3 Ce1 139.07(15)
P4 O4 Ce1 138.94(14)
P5 O5 Ce1 139.95(14)
P6 O6 Ce1 141.40(14)
I1 O7 Ce1 124.92(12)
P2 N1 P1 124.88(19)
P4 N2 P3 128.2(2)
P5 N3 P6 127.70(18)
C2 C1 P1 110.2(3)
C3 C1 P1 112.0(3)
C3 C1 C2 111.4(4)
C5 C4 P1 111.7(3)
C6 C4 P1 110.3(3)
C6 C4 C5 111.7(4)
C8 C7 P2 110.4(3)
C8 C7 C9 110.3(4)
C9 C7 P2 112.7(3)
C11 C10 P2 116.2(3)
C11 C10 C12 112.8(3)
C12 C10 P2 111.6(3)
C14 C13 P3 113.9(3)
C15 C13 P3 112.0(3)
C15 C13 C14 111.8(3)
C17 C16 P3 109.4(3)
C18 C16 P3 112.3(3)
C18 C16 C17 111.3(4)
C20 C19 P4 109.3(3)
C20 C19 C21 111.0(3)
C21 C19 P4 113.1(3)
C23 C22 P4 111.3(3)
C24 C22 P4 115.7(3)
C24 C22 C23 112.2(3)
C26 C25 P5 112.5(3)
C27 C25 P5 113.6(3)
C27 C25 C26 111.2(3)
C29 C28 P5 111.8(3)
C30 C28 P5 109.9(3)
C30 C28 C29 111.4(4)
C32 C31 P6 112.7(3)
C33 C31 P6 110.1(3)
C33 C31 C32 110.3(3)
C35 C34 P6 110.2(2)
C36 C34 P6 111.3(3)
C36 C34 C35 110.6(3)
C56 C55 C60 117.9(4)
C57 C56 C55 120.4(5)
C58 C57 C56 120.3(4)
C57 C58 C59 120.6(4)
C60 C59 C58 118.1(4)
C55 C60 I1 115.8(3)
C59 C60 I1 121.6(3)
C59 C60 C55 122.6(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ce1 O1 2.383(2)
Ce1 O2 2.299(2)
Ce1 O3 2.299(2)
Ce1 O4 2.294(2)
Ce1 O5 2.288(2)
Ce1 O6 2.296(2)
Ce1 O7 2.171(2)
I1 Cl1 2.6711(10)
I1 O7 1.966(2)
I1 C60 2.135(4)
P1 O1 1.538(2)
P1 N1 1.595(3)
P1 C1 1.822(4)
P1 C4 1.831(4)
P2 O2 1.537(3)
P2 N1 1.585(3)
P2 C7 1.811(4)
P2 C10 1.823(4)
P3 O3 1.539(3)
P3 N2 1.589(3)
P3 C13 1.823(4)
P3 C16 1.839(4)
P4 O4 1.539(2)
P4 N2 1.585(3)
P4 C19 1.817(4)
P4 C22 1.822(4)
P5 O5 1.541(3)
P5 N3 1.591(3)
P5 C25 1.832(4)
P5 C28 1.822(4)
P6 O6 1.526(2)
P6 N3 1.594(3)
P6 C31 1.817(4)
P6 C34 1.821(4)
C1 C2 1.525(6)
C1 C3 1.522(6)
C4 C5 1.531(6)
C4 C6 1.517(6)
C7 C8 1.519(5)
C7 C9 1.542(5)
C10 C11 1.524(5)
C10 C12 1.539(5)
C13 C14 1.533(5)
C13 C15 1.524(6)
C16 C17 1.532(6)
C16 C18 1.531(6)
C19 C20 1.532(5)
C19 C21 1.537(5)
C22 C23 1.546(5)
C22 C24 1.533(5)
C25 C26 1.543(5)
C25 C27 1.525(6)
C28 C29 1.537(5)
C28 C30 1.524(6)
C31 C32 1.536(5)
C31 C33 1.532(5)
C34 C35 1.537(5)
C34 C36 1.521(5)
C55 C56 1.386(6)
C55 C60 1.388(6)
C56 C57 1.379(7)
C57 C58 1.373(8)
C58 C59 1.388(7)
C59 C60 1.371(6)
