# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_so91cult
_database_code_depnum_ccdc_archive 'CCDC 1432570'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_audit_creation_date             2014-07-09
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_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_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce2 O9 Cl2 N4 Pp16 P8'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   21.8270(2)
_cell_length_b                   12.71458(13)
_cell_length_c                   20.51840(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3517(8)
_cell_angle_gamma                90.00
_cell_volume                     5684.56(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10039
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      75.2910
_cell_measurement_theta_min      4.5070
_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_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_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_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      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   46.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453 -125.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   77.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega  101.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703    0.0000  -30.0000 145

#__ type_ start__ end____ width___ exp.time_
 10 omega -115.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
 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_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7395
_reflns_number_total             7434
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_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
;
_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_coef       ?
_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_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.001
_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
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 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) . ?

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
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) . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ACN/Et2O'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ka32molt
_database_code_depnum_ccdc_archive 'CCDC 1432572'
_audit_update_record             
;
2016-02-07 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_audit_creation_date             2016-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H80 Ce Cl2 Co2 I2 O22 P6, 0.2(H2O)'
_chemical_formula_sum            'C46 H80.40 Ce Cl2 Co2 I2 O22.20 P6'
_chemical_formula_weight         1757.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.0266(4)
_cell_length_b                   12.5297(4)
_cell_length_c                   21.8315(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.136(2)
_cell_angle_gamma                90
_cell_volume                     3289.77(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7079
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      29.5310
_cell_measurement_theta_min      3.6560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25469
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.657
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -39.00   63.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9246   37.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   49.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       13.3934  -85.0000   74.0000 85
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0260696000
_diffrn_orient_matrix_UB_12      0.0369179000
_diffrn_orient_matrix_UB_13      0.0200291000
_diffrn_orient_matrix_UB_21      -0.0121553000
_diffrn_orient_matrix_UB_22      0.0419472000
_diffrn_orient_matrix_UB_23      -0.0207689000
_diffrn_orient_matrix_UB_31      -0.0514974000
_diffrn_orient_matrix_UB_32      0.0088345000
_diffrn_orient_matrix_UB_33      0.0149720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.847
_reflns_Friedel_fraction_max     0.815
_reflns_number_gt                11559
_reflns_number_total             12972
_reflns_odcompleteness_completeness 93.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 4470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         12972
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.010
_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)+(0.0171P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C13
 1.52 with sigma of 0.02
 C36-C35
 1.52 with sigma of 0.02
 P4-O11 = P4-O11A = P5-O16A = P5-O16 = P5-O15 = P5-O15A = P6-O14 = P6-O14A =
 P6-O13 = P4-O12
 1.6 with sigma of 0.03
 P5-O16A = P5-O16 = P5-O15 = P5-O15A = P6-O14 = P6-O14A = P6-O13 = P4-O12 = P4-
 O11 = P4-O11A
 1.6 with sigma of 0.03
 O3-C15 \\sim O3-C15A \\sim O2-C13 \\sim O6-C21
 with sigma of 0.02
 C16A-C15A \\sim C16-C15 \\sim C18-C17 \\sim C22A-C21 \\sim C21-C22
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A \\sim C36-C35 \\sim C36A-C35A \\sim C38-C37 \\sim
C38-C37A \\sim C40A-C39A ~
 C40-C39 \\sim C42-C41 \\sim C42A-C41A \\sim C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 O13-C35 \\sim O13-C35A \\sim O14-C37 \\sim O14A-C37A \\sim O15-C39 \\sim
O15A-C39A \\sim O16-C41 ~
 O16A-C41A \\sim O11-C31 \\sim O11A-C31A \\sim O12-C33A \\sim O12-C33
 with sigma of 0.02
3. Others
 Fixed Sof: O11(0.6) O11A(0.4) O14(0.5) O14A(0.5) O15(0.6) O15A(0.4) O16(0.5)
 O16A(0.5) C15(0.65) C15A(0.35) C16(0.65) C16A(0.35) C22(0.65) C22A(0.35)
 C31(0.6) C31A(0.4) C32(0.6) C32A(0.4) C33(0.4) C33A(0.6) C34(0.4) C34A(0.6)
 C35(0.5) C35A(0.5) C36(0.5) C36A(0.5) C37(0.6) C37A(0.4) C39(0.6) C39A(0.4)
 C40(0.6) C40A(0.4) C41A(0.35) C41(0.65) C42A(0.35) C42(0.65) O1W(0.2)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C17(H17A,H17B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.36409(3) 0.31303(3) 0.34252(2) 0.01568(9) Uani 1 1 d . . . . .
Co1 Co 0.36068(8) 0.51252(8) 0.50719(4) 0.0207(2) Uani 1 1 d . . . . .
Co2 Co 0.38015(9) 0.33491(9) 0.14144(4) 0.0266(3) Uani 1 1 d . . . . .
I1 I 0.53088(3) 0.06049(4) 0.34205(2) 0.02030(11) Uani 1 1 d . . . . .
I2 I 0.23437(4) 0.07260(4) 0.40531(2) 0.02252(12) Uani 1 1 d . . . . .
Cl1 Cl 0.59817(18) -0.13372(18) 0.29759(10) 0.0399(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2123(2) -0.07063(19) 0.50082(9) 0.0421(6) Uani 1 1 d . . . . .
P1 P 0.26151(16) 0.54110(16) 0.42587(8) 0.0218(4) Uani 1 1 d . . . . .
P2 P 0.50887(16) 0.46888(17) 0.45679(8) 0.0216(4) Uani 1 1 d . . . . .
P3 P 0.30703(17) 0.34930(17) 0.50737(8) 0.0220(4) Uani 1 1 d . . . . .
P4 P 0.23186(18) 0.35808(17) 0.19570(8) 0.0254(5) Uani 1 1 d D . . . .
P5 P 0.48490(18) 0.42253(17) 0.20526(8) 0.0265(5) Uani 1 1 d D . . . .
P6 P 0.41210(16) 0.18821(17) 0.19016(8) 0.0216(4) Uani 1 1 d D . . . .
O1 O 0.1344(4) 0.5320(5) 0.4464(2) 0.0357(15) Uani 1 1 d . . . . .
O2 O 0.2629(5) 0.6625(4) 0.4039(2) 0.0377(15) Uani 1 1 d D . . . .
O3 O 0.5713(4) 0.5775(5) 0.4402(2) 0.0353(14) Uani 1 1 d D . . . .
O4 O 0.6000(5) 0.4126(5) 0.4996(2) 0.0358(15) Uani 1 1 d . . . . .
O5 O 0.3881(5) 0.2859(4) 0.5528(2) 0.0342(14) Uani 1 1 d . . . . .
O6 O 0.1896(5) 0.3332(5) 0.5408(2) 0.0408(16) Uani 1 1 d D . . . .
O7 O 0.2808(4) 0.4718(4) 0.3702(2) 0.0219(12) Uani 1 1 d . . . . .
O8 O 0.4972(4) 0.4002(4) 0.39976(19) 0.0207(12) Uani 1 1 d . . . . .
O9 O 0.3012(4) 0.2915(4) 0.44666(18) 0.0185(11) Uani 1 1 d . . . . .
O10 O 0.4627(4) 0.1765(4) 0.3830(2) 0.0212(11) Uani 1 1 d . . . . .
O11 O 0.1563(8) 0.4611(7) 0.1790(3) 0.022(2) Uiso 0.6 1 d D . P A 1
O11A O 0.2060(12) 0.4838(11) 0.1816(6) 0.028(3) Uiso 0.4 1 d D . P A 2
O12 O 0.1363(4) 0.2786(5) 0.1731(2) 0.0325(14) Uani 1 1 d D . . . .
O13 O 0.3218(5) 0.1004(5) 0.1738(2) 0.0385(15) Uani 1 1 d D . . . .
O14 O 0.5273(10) 0.1544(10) 0.1587(5) 0.024(3) Uiso 0.5 1 d D . P B 1
O14A O 0.5117(9) 0.1179(11) 0.1650(5) 0.023(3) Uiso 0.5 1 d D . P B 2
O15 O 0.6083(8) 0.4019(8) 0.1895(4) 0.028(3) Uiso 0.6 1 d D . P C 1
O15A O 0.6184(10) 0.3757(12) 0.2070(6) 0.022(4) Uiso 0.4 1 d D . P C 2
O16 O 0.5025(11) 0.5403(9) 0.1852(5) 0.020(3) Uiso 0.5 1 d D . P C 1
O16A O 0.4657(11) 0.5478(10) 0.1829(5) 0.027(4) Uiso 0.5 1 d D . P C 2
O17 O 0.2398(4) 0.3480(4) 0.26455(19) 0.0202(11) Uani 1 1 d . . . . .
O18 O 0.4234(4) 0.1958(4) 0.2595(2) 0.0260(12) Uani 1 1 d . . . . .
O19 O 0.4606(4) 0.4175(4) 0.2731(2) 0.0271(13) Uani 1 1 d . . . . .
O20 O 0.2280(4) 0.1794(4) 0.34686(19) 0.0205(11) Uani 1 1 d . . . . .
O21 O 0.6596(4) 0.1242(5) 0.3227(2) 0.0312(13) Uani 1 1 d . . . . .
O22 O 0.3250(4) -0.0202(4) 0.3678(2) 0.0246(12) Uani 1 1 d . . . . .
C1 C 0.4175(8) 0.6581(7) 0.5397(4) 0.039(2) Uani 1 1 d . . . . .
H1 H 0.4598 0.7074 0.5162 0.047 Uiso 1 1 calc R . . . .
C2 C 0.4614(8) 0.5758(8) 0.5757(4) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.5379 0.5595 0.5813 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3709(8) 0.5216(7) 0.6023(3) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.3762 0.4625 0.6294 0.042 Uiso 1 1 calc R . . . .
C4 C 0.2723(7) 0.5689(7) 0.5822(3) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.1990 0.5469 0.5924 0.043 Uiso 1 1 calc R . . . .
C5 C 0.3018(8) 0.6564(7) 0.5435(3) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.2518 0.7044 0.5241 0.042 Uiso 1 1 calc R . . . .
C6 C 0.3790(8) 0.2536(8) 0.0582(3) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.3737 0.1784 0.0535 0.044 Uiso 1 1 calc R . . . .
C7 C 0.4782(7) 0.3117(7) 0.0635(3) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.5512 0.2828 0.0635 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4500(9) 0.4213(8) 0.0689(3) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.5011 0.4788 0.0725 0.053 Uiso 1 1 calc R . . . .
C9 C 0.3359(10) 0.4300(8) 0.0679(3) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.2950 0.4946 0.0711 0.056 Uiso 1 1 calc R . . . .
C10 C 0.2884(8) 0.3246(9) 0.0611(3) 0.046(3) Uani 1 1 d . . . . .
H10 H 0.2116 0.3069 0.0590 0.055 Uiso 1 1 calc R . . . .
C11 C 0.0472(7) 0.5560(9) 0.4030(4) 0.051(3) Uani 1 1 d . . . . .
H11A H 0.0765 0.6039 0.3708 0.061 Uiso 1 1 calc R . . . .
H11B H -0.0141 0.5937 0.4242 0.061 Uiso 1 1 calc R . . . .
C12 C 0.0026(9) 0.4550(12) 0.3737(5) 0.078(4) Uani 1 1 d . . . . .
H12A H -0.0496 0.4738 0.3409 0.117 Uiso 1 1 calc GR . . . .
H12B H -0.0358 0.4121 0.4047 0.117 Uiso 1 1 calc GR . . . .
H12C H 0.0645 0.4138 0.3566 0.117 Uiso 1 1 calc GR . . . .
C13 C 0.3540(8) 0.7088(8) 0.3685(4) 0.056(3) Uani 1 1 d D . . . .
H13A H 0.3808 0.7745 0.3889 0.067 Uiso 1 1 calc R . . . .
H13B H 0.4165 0.6575 0.3666 0.067 Uiso 1 1 calc R . . . .
C14 C 0.3163(9) 0.7341(11) 0.3067(4) 0.068(4) Uani 1 1 d D . . . .
H14A H 0.3762 0.7701 0.2844 0.102 Uiso 1 1 calc GR . . . .
H14B H 0.2513 0.7811 0.3088 0.102 Uiso 1 1 calc GR . . . .
H14C H 0.2962 0.6681 0.2853 0.102 Uiso 1 1 calc GR . . . .
C15 C 0.6781(10) 0.5713(11) 0.4060(6) 0.034(3) Uiso 0.65 1 d D . P D 1
C15A C 0.6412(19) 0.586(2) 0.3843(9) 0.038(6) Uiso 0.35 1 d D . P D 2
C16 C 0.7179(13) 0.6872(12) 0.4011(7) 0.033(4) Uiso 0.65 1 d D . P D 1
C16A C 0.742(2) 0.657(2) 0.3959(12) 0.034(8) Uiso 0.35 1 d D . P D 2
C17 C 0.6373(8) 0.3051(7) 0.4908(4) 0.036(2) Uani 1 1 d D . . . .
H17A H 0.5823 0.2660 0.4656 0.043 Uiso 1 1 calc R . . . .
H17B H 0.6426 0.2691 0.5311 0.043 Uiso 1 1 calc R . . . .
C18 C 0.7483(10) 0.3016(10) 0.4600(6) 0.089(4) Uani 1 1 d D . . . .
H18A H 0.7393 0.3179 0.4163 0.133 Uiso 1 1 calc GR . . . .
H18B H 0.7805 0.2301 0.4645 0.133 Uiso 1 1 calc GR . . . .
H18C H 0.7979 0.3543 0.4788 0.133 Uiso 1 1 calc GR . . . .
C19 C 0.3791(9) 0.1711(7) 0.5579(4) 0.043(2) Uani 1 1 d . . . . .
H19A H 0.4158 0.1364 0.5226 0.051 Uiso 1 1 calc R . . . .
H19B H 0.2999 0.1495 0.5582 0.051 Uiso 1 1 calc R . . . .
C20 C 0.4346(8) 0.1380(7) 0.6165(4) 0.042(2) Uani 1 1 d . . . . .
H20A H 0.5127 0.1602 0.6159 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.4305 0.0602 0.6208 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.3969 0.1718 0.6512 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.0903(8) 0.2986(10) 0.5099(5) 0.065(3) Uani 1 1 d D . . . .
C22 C 0.0423(18) 0.2006(15) 0.5400(9) 0.076(6) Uiso 0.65 1 d D . P E 1
C22A C 0.034(3) 0.241(3) 0.5640(14) 0.078(12) Uiso 0.35 1 d D . P E 2
C31 C 0.1853(12) 0.5625(11) 0.2094(6) 0.035(3) Uiso 0.6 1 d D . P A 1
C31A C 0.1151(16) 0.5287(16) 0.2184(8) 0.033(5) Uiso 0.4 1 d D . P A 2
C32 C 0.0954(14) 0.6385(13) 0.1887(8) 0.042(4) Uiso 0.6 1 d D . P A 1
C32A C 0.070(2) 0.6347(18) 0.2098(12) 0.045(7) Uiso 0.4 1 d D . P A 2
C33 C 0.0699(18) 0.2246(19) 0.2187(8) 0.035(6) Uiso 0.4 1 d D . P F 1
C33A C 0.0379(11) 0.2602(12) 0.2124(5) 0.027(3) Uiso 0.6 1 d D . P F 2
C34 C 0.001(2) 0.1535(19) 0.1788(9) 0.037(6) Uiso 0.4 1 d D . P F 1
C34A C -0.0435(12) 0.1839(12) 0.1829(6) 0.030(3) Uiso 0.6 1 d D . P F 2
C35 C 0.2546(15) 0.0391(14) 0.2157(7) 0.033(4) Uiso 0.5 1 d D . P G 1
C35A C 0.3014(16) 0.0093(12) 0.2136(6) 0.030(4) Uiso 0.5 1 d D . P G 2
C36 C 0.210(2) -0.0624(16) 0.1927(10) 0.057(6) Uiso 0.5 1 d D . P G 1
C36A C 0.269(2) -0.0833(17) 0.1756(10) 0.064(6) Uiso 0.5 1 d D . P G 2
C37 C 0.5592(11) 0.0384(11) 0.1617(6) 0.036(3) Uiso 0.6 1 d D . P B 1
C37A C 0.6306(14) 0.1323(15) 0.1759(9) 0.043(6) Uiso 0.4 1 d D . P B 2
C38 C 0.6839(7) 0.0260(9) 0.1666(4) 0.047(3) Uani 1 1 d D . . . .
C39 C 0.6731(10) 0.3179(10) 0.2227(5) 0.024(3) Uiso 0.6 1 d D . P C 1
C39A C 0.6791(18) 0.362(2) 0.2665(8) 0.047(6) Uiso 0.4 1 d D . P C 2
C40 C 0.7512(16) 0.3741(15) 0.2659(7) 0.048(4) Uiso 0.6 1 d D . P C 1
C40A C 0.7970(18) 0.341(2) 0.2522(10) 0.041(6) Uiso 0.4 1 d D . P C 2
C41A C 0.5226(19) 0.6368(19) 0.2143(10) 0.027(7) Uiso 0.35 1 d D . P C 2
C41 C 0.5544(11) 0.6232(11) 0.2237(5) 0.024(3) Uiso 0.65 1 d D . P C 1
C42A C 0.6406(19) 0.651(2) 0.1930(11) 0.032(6) Uiso 0.35 1 d D . P C 2
C42 C 0.6761(13) 0.6351(15) 0.2054(7) 0.047(4) Uiso 0.65 1 d D . P C 1
C51 C 0.5833(6) -0.0025(6) 0.4275(3) 0.0254(18) Uani 1 1 d . . . . .
C52 C 0.5107(7) -0.0556(7) 0.4662(3) 0.031(2) Uani 1 1 d . . . . .
H52 H 0.4364 -0.0702 0.4539 0.037 Uiso 1 1 calc R . . . .
C53 C 0.5496(8) -0.0868(7) 0.5231(4) 0.042(2) Uani 1 1 d . . . . .
H53 H 0.5011 -0.1210 0.5512 0.050 Uiso 1 1 calc R . . . .
C54 C 0.6595(9) -0.0680(8) 0.5390(4) 0.049(3) Uani 1 1 d . . . . .
H54 H 0.6861 -0.0906 0.5779 0.058 Uiso 1 1 calc R . . . .
C55 C 0.7317(8) -0.0162(8) 0.4987(4) 0.049(3) Uani 1 1 d . . . . .
H55 H 0.8070 -0.0040 0.5100 0.059 Uiso 1 1 calc R . . . .
C56 C 0.6928(7) 0.0170(7) 0.4426(4) 0.038(2) Uani 1 1 d . . . . .
H56 H 0.7406 0.0527 0.4148 0.046 Uiso 1 1 calc R . . . .
C61 C 0.0830(6) 0.0073(7) 0.3738(4) 0.034(2) Uani 1 1 d . . . . .
C62 C 0.0043(7) 0.0766(8) 0.3515(3) 0.038(2) Uani 1 1 d . . . . .
H62 H 0.0157 0.1516 0.3525 0.045 Uiso 1 1 calc R . . . .
C63 C -0.0919(7) 0.0334(11) 0.3274(4) 0.054(3) Uani 1 1 d . . . . .
H63 H -0.1482 0.0795 0.3122 0.065 Uiso 1 1 calc R . . . .
C64 C -0.1077(8) -0.0745(12) 0.3250(5) 0.069(4) Uani 1 1 d . . . . .
H64 H -0.1747 -0.1026 0.3085 0.083 Uiso 1 1 calc R . . . .
C65 C -0.0278(9) -0.1418(10) 0.3462(5) 0.066(3) Uani 1 1 d . . . . .
H65 H -0.0378 -0.2167 0.3429 0.079 Uiso 1 1 calc R . . . .
C66 C 0.0697(8) -0.1007(8) 0.3731(5) 0.052(3) Uani 1 1 d . . . . .
H66 H 0.1244 -0.1467 0.3902 0.062 Uiso 1 1 calc R . . . .
O1W O -0.010(3) -0.001(3) 0.5478(16) 0.070(11) Uiso 0.2 1 d . . P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O7 2.308(5) . ?
Ce1 O8 2.304(5) . ?
Ce1 O9 2.413(4) . ?
Ce1 O10 2.260(5) . ?
Ce1 O17 2.305(4) . ?
Ce1 O18 2.441(5) . ?
Ce1 O19 2.316(5) . ?
Ce1 O20 2.343(5) . ?
Co1 P1 2.166(2) . ?
Co1 P2 2.167(2) . ?
Co1 P3 2.144(2) . ?
Co1 C1 2.072(9) . ?
Co1 C2 2.080(8) . ?
Co1 C3 2.083(7) . ?
Co1 C4 2.079(7) . ?
Co1 C5 2.094(8) . ?
Co2 P4 2.163(2) . ?
Co2 P5 2.174(2) . ?
Co2 P6 2.158(2) . ?
Co2 C6 2.082(7) . ?
Co2 C7 2.092(7) . ?
Co2 C8 2.096(8) . ?
Co2 C9 2.068(8) . ?
Co2 C10 2.075(8) . ?
I1 Cl1 2.743(2) . ?
I1 O10 1.894(5) . ?
I1 O21 1.793(5) . ?
I1 O22 2.734(5) . ?
I1 C51 2.121(7) . ?
I2 Cl2 2.764(2) . ?
I2 O20 1.851(5) . ?
I2 O22 1.793(5) . ?
I2 C61 2.110(8) . ?
P1 O1 1.599(5) . ?
P1 O2 1.595(6) . ?
P1 O7 1.513(5) . ?
P2 O3 1.596(6) . ?
P2 O4 1.602(6) . ?
P2 O8 1.519(5) . ?
P3 O5 1.600(6) . ?
P3 O6 1.603(6) . ?
P3 O9 1.512(5) . ?
P4 O11 1.619(9) . ?
P4 O11A 1.635(13) . ?
P4 O12 1.598(6) . ?
P4 O17 1.511(4) . ?
P5 O15 1.546(9) . ?
P5 O15A 1.710(13) . ?
P5 O16 1.554(11) . ?
P5 O16A 1.660(12) . ?
P5 O19 1.512(5) . ?
P6 O13 1.586(6) . ?
P6 O14 1.605(11) . ?
P6 O14A 1.585(11) . ?
P6 O18 1.522(5) . ?
O1 C11 1.443(9) . ?
O2 C13 1.462(10) . ?
O3 C15 1.489(12) . ?
O3 C15A 1.489(17) . ?
O4 C17 1.432(10) . ?
O5 C19 1.447(10) . ?
O6 C21 1.437(11) . ?
O11 C31 1.476(13) . ?
O11A C31A 1.470(16) . ?
O12 C33 1.446(15) . ?
O12 C33A 1.481(12) . ?
O13 C35 1.444(14) . ?
O13 C35A 1.456(13) . ?
O14 C37 1.504(14) . ?
O14A C37A 1.461(17) . ?
O15 C39 1.496(13) . ?
O15A C39A 1.498(17) . ?
O16 C41 1.474(13) . ?
O16A C41A 1.477(17) . ?
C1 C2 1.401(12) . ?
C1 C5 1.394(12) . ?
C2 C3 1.409(12) . ?
C3 C4 1.396(12) . ?
C4 C5 1.429(12) . ?
C6 C7 1.402(11) . ?
C6 C10 1.408(13) . ?
C7 C8 1.420(13) . ?
C8 C9 1.377(13) . ?
C9 C10 1.446(14) . ?
C11 C12 1.515(15) . ?
C13 C14 1.457(11) . ?
C15 C16 1.533(15) . ?
C15A C16A 1.52(2) . ?
C17 C18 1.498(12) . ?
C19 C20 1.501(11) . ?
C21 C22 1.508(17) . ?
C21 C22A 1.54(2) . ?
C31 C32 1.509(15) . ?
C31A C32A 1.445(18) . ?
C33 C34 1.497(17) . ?
C33A C34A 1.510(14) . ?
C35 C36 1.470(15) . ?
C35A C36A 1.479(17) . ?
C37 C38 1.512(13) . ?
C37A C38 1.492(17) . ?
C39 C40 1.504(15) . ?
C39A C40A 1.476(18) . ?
C41A C42A 1.506(19) . ?
C41 C42 1.525(15) . ?
C51 C52 1.386(11) . ?
C51 C56 1.378(11) . ?
C52 C53 1.383(10) . ?
C53 C54 1.386(14) . ?
C54 C55 1.398(14) . ?
C55 C56 1.374(11) . ?
C61 C62 1.373(11) . ?
C61 C66 1.363(12) . ?
C62 C63 1.380(13) . ?
C63 C64 1.366(16) . ?
C64 C65 1.358(15) . ?
C65 C66 1.407(13) . ?

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
O7 Ce1 O9 73.31(16) . . ?
O7 Ce1 O18 147.17(16) . . ?
O7 Ce1 O19 84.41(18) . . ?
O7 Ce1 O20 107.57(17) . . ?
O8 Ce1 O7 75.57(17) . . ?
O8 Ce1 O9 76.17(15) . . ?
O8 Ce1 O17 139.38(18) . . ?
O8 Ce1 O18 118.97(17) . . ?
O8 Ce1 O19 74.82(16) . . ?
O8 Ce1 O20 143.26(15) . . ?
O9 Ce1 O18 136.52(17) . . ?
O10 Ce1 O7 141.07(15) . . ?
O10 Ce1 O8 77.51(17) . . ?
O10 Ce1 O9 73.32(16) . . ?
O10 Ce1 O17 140.47(17) . . ?
O10 Ce1 O18 71.40(16) . . ?
O10 Ce1 O19 114.81(18) . . ?
O10 Ce1 O20 79.01(17) . . ?
O17 Ce1 O7 75.42(17) . . ?
O17 Ce1 O9 120.85(16) . . ?
O17 Ce1 O18 75.86(17) . . ?
O17 Ce1 O19 74.62(17) . . ?
O17 Ce1 O20 73.37(17) . . ?
O19 Ce1 O9 146.96(17) . . ?
O19 Ce1 O18 72.90(18) . . ?
O19 Ce1 O20 141.38(16) . . ?
O20 Ce1 O9 70.22(15) . . ?
O20 Ce1 O18 78.78(17) . . ?
P1 Co1 P2 94.44(8) . . ?
P3 Co1 P1 89.66(8) . . ?
P3 Co1 P2 90.46(8) . . ?
C1 Co1 P1 108.4(3) . . ?
C1 Co1 P2 97.2(3) . . ?
C1 Co1 P3 159.7(2) . . ?
C1 Co1 C2 39.4(3) . . ?
C1 Co1 C3 66.0(3) . . ?
C1 Co1 C4 66.4(4) . . ?
C1 Co1 C5 39.1(3) . . ?
C2 Co1 P1 147.7(3) . . ?
C2 Co1 P2 89.0(2) . . ?
C2 Co1 P3 122.5(3) . . ?
C2 Co1 C3 39.6(3) . . ?
C2 Co1 C5 66.2(3) . . ?
C3 Co1 P1 147.1(3) . . ?
C3 Co1 P2 118.2(3) . . ?
C3 Co1 P3 93.9(3) . . ?
C3 Co1 C5 66.1(3) . . ?
C4 Co1 P1 108.0(3) . . ?
C4 Co1 P2 155.3(3) . . ?
C4 Co1 P3 99.7(3) . . ?
C4 Co1 C2 66.5(3) . . ?
C4 Co1 C3 39.2(3) . . ?
C4 Co1 C5 40.1(3) . . ?
C5 Co1 P1 89.0(2) . . ?
C5 Co1 P2 133.6(3) . . ?
C5 Co1 P3 135.9(3) . . ?
P4 Co2 P5 93.35(8) . . ?
P6 Co2 P4 89.45(8) . . ?
P6 Co2 P5 90.69(8) . . ?
C6 Co2 P4 122.7(3) . . ?
C6 Co2 P5 144.0(3) . . ?
C6 Co2 P6 90.8(3) . . ?
C6 Co2 C7 39.2(3) . . ?
C6 Co2 C8 66.1(4) . . ?
C7 Co2 P4 158.6(2) . . ?
C7 Co2 P5 105.3(2) . . ?
C7 Co2 P6 100.5(3) . . ?
C7 Co2 C8 39.6(3) . . ?
C8 Co2 P4 132.6(3) . . ?
C8 Co2 P5 89.5(3) . . ?
C8 Co2 P6 137.8(3) . . ?
C9 Co2 P4 97.9(3) . . ?
C9 Co2 P5 110.8(3) . . ?
C9 Co2 P6 156.7(3) . . ?
C9 Co2 C6 66.6(4) . . ?
C9 Co2 C7 66.0(4) . . ?
C9 Co2 C8 38.6(4) . . ?
C9 Co2 C10 40.9(4) . . ?
C10 Co2 P4 91.9(3) . . ?
C10 Co2 P5 151.6(3) . . ?
C10 Co2 P6 117.2(3) . . ?
C10 Co2 C6 39.6(3) . . ?
C10 Co2 C7 66.6(3) . . ?
C10 Co2 C8 66.8(4) . . ?
O10 I1 Cl1 167.53(16) . . ?
O10 I1 O22 78.10(18) . . ?
O10 I1 C51 89.9(2) . . ?
O21 I1 Cl1 93.20(19) . . ?
O21 I1 O10 98.3(2) . . ?
O21 I1 O22 174.7(2) . . ?
O21 I1 C51 96.8(3) . . ?
O22 I1 Cl1 90.73(11) . . ?
C51 I1 Cl1 83.9(2) . . ?
C51 I1 O22 87.1(2) . . ?
O20 I2 Cl2 170.32(16) . . ?
O20 I2 C61 91.2(3) . . ?
O22 I2 Cl2 89.02(17) . . ?
O22 I2 O20 100.3(2) . . ?
O22 I2 C61 97.2(3) . . ?
C61 I2 Cl2 84.8(2) . . ?
O1 P1 Co1 106.5(2) . . ?
O2 P1 Co1 113.4(2) . . ?
O2 P1 O1 99.4(3) . . ?
O7 P1 Co1 118.6(2) . . ?
O7 P1 O1 109.5(3) . . ?
O7 P1 O2 107.7(3) . . ?
O3 P2 Co1 106.7(2) . . ?
O3 P2 O4 100.7(3) . . ?
O4 P2 Co1 112.2(2) . . ?
O8 P2 Co1 119.0(2) . . ?
O8 P2 O3 109.8(3) . . ?
O8 P2 O4 106.9(3) . . ?
O5 P3 Co1 106.9(2) . . ?
O5 P3 O6 101.0(3) . . ?
O6 P3 Co1 112.7(2) . . ?
O9 P3 Co1 117.9(2) . . ?
O9 P3 O5 109.5(3) . . ?
O9 P3 O6 107.4(3) . . ?
O11 P4 Co2 116.5(3) . . ?
O11A P4 Co2 100.6(5) . . ?
O12 P4 Co2 109.9(2) . . ?
O12 P4 O11 91.4(4) . . ?
O12 P4 O11A 114.0(6) . . ?
O17 P4 Co2 118.9(2) . . ?
O17 P4 O11 108.9(3) . . ?
O17 P4 O11A 106.2(5) . . ?
O17 P4 O12 107.4(3) . . ?
O15 P5 Co2 109.1(4) . . ?
O15 P5 O16 88.0(6) . . ?
O15A P5 Co2 112.6(5) . . ?
O16 P5 Co2 112.2(4) . . ?
O16A P5 Co2 102.1(4) . . ?
O16A P5 O15A 117.4(7) . . ?
O19 P5 Co2 119.6(2) . . ?
O19 P5 O15 113.5(4) . . ?
O19 P5 O15A 98.5(5) . . ?
O19 P5 O16 110.1(5) . . ?
O19 P5 O16A 107.5(5) . . ?
O13 P6 Co2 111.0(2) . . ?
O13 P6 O14 108.2(5) . . ?
O14 P6 Co2 99.6(4) . . ?
O14A P6 Co2 115.9(5) . . ?
O14A P6 O13 93.1(5) . . ?
O18 P6 Co2 116.9(2) . . ?
O18 P6 O13 109.1(3) . . ?
O18 P6 O14 111.5(5) . . ?
O18 P6 O14A 108.3(4) . . ?
C11 O1 P1 119.7(5) . . ?
C13 O2 P1 123.0(6) . . ?
C15 O3 P2 118.4(6) . . ?
C15A O3 P2 121.1(10) . . ?
C17 O4 P2 123.4(5) . . ?
C19 O5 P3 119.7(5) . . ?
C21 O6 P3 123.8(5) . . ?
P1 O7 Ce1 140.6(3) . . ?
P2 O8 Ce1 140.8(3) . . ?
P3 O9 Ce1 139.3(3) . . ?
I1 O10 Ce1 128.6(2) . . ?
C31 O11 P4 117.0(7) . . ?
C31A O11A P4 114.1(12) . . ?
C33 O12 P4 118.5(8) . . ?
C33A O12 P4 119.6(6) . . ?
C35 O13 P6 127.6(7) . . ?
C35A O13 P6 121.7(7) . . ?
C37 O14 P6 117.2(9) . . ?
C37A O14A P6 128.0(11) . . ?
C39 O15 P5 120.6(8) . . ?
C39A O15A P5 120.9(12) . . ?
C41 O16 P5 124.4(9) . . ?
C41A O16A P5 120.9(13) . . ?
P4 O17 Ce1 142.1(3) . . ?
P6 O18 Ce1 138.7(3) . . ?
P5 O19 Ce1 139.7(3) . . ?
I2 O20 Ce1 121.1(2) . . ?
I2 O22 I1 114.0(2) . . ?
C2 C1 Co1 70.6(5) . . ?
C5 C1 Co1 71.3(5) . . ?
C5 C1 C2 109.2(8) . . ?
C1 C2 Co1 70.0(5) . . ?
C1 C2 C3 107.2(8) . . ?
C3 C2 Co1 70.3(5) . . ?
C2 C3 Co1 70.1(4) . . ?
C4 C3 Co1 70.2(4) . . ?
C4 C3 C2 108.8(8) . . ?
C3 C4 Co1 70.6(4) . . ?
C3 C4 C5 107.4(8) . . ?
C5 C4 Co1 70.5(4) . . ?
C1 C5 Co1 69.6(5) . . ?
C1 C5 C4 107.3(8) . . ?
C4 C5 Co1 69.4(5) . . ?
C7 C6 Co2 70.8(4) . . ?
C7 C6 C10 109.1(9) . . ?
C10 C6 Co2 69.9(5) . . ?
C6 C7 Co2 70.0(4) . . ?
C6 C7 C8 107.8(9) . . ?
C8 C7 Co2 70.3(5) . . ?
C7 C8 Co2 70.0(5) . . ?
C9 C8 Co2 69.6(5) . . ?
C9 C8 C7 108.2(9) . . ?
C8 C9 Co2 71.8(5) . . ?
C8 C9 C10 108.9(9) . . ?
C10 C9 Co2 69.8(5) . . ?
C6 C10 Co2 70.5(4) . . ?
C6 C10 C9 106.0(9) . . ?
C9 C10 Co2 69.3(5) . . ?
O1 C11 C12 111.0(9) . . ?
C14 C13 O2 110.2(7) . . ?
O3 C15 C16 104.8(10) . . ?
O3 C15A C16A 110.9(17) . . ?
O4 C17 C18 111.6(8) . . ?
O5 C19 C20 107.9(7) . . ?
O6 C21 C22 111.1(12) . . ?
O6 C21 C22A 98.4(16) . . ?
O11 C31 C32 103.9(11) . . ?
C32A C31A O11A 123.9(18) . . ?
O12 C33 C34 100.6(14) . . ?
O12 C33A C34A 111.7(10) . . ?
O13 C35 C36 116.7(14) . . ?
O13 C35A C36A 109.0(13) . . ?
O14 C37 C38 110.8(10) . . ?
O14A C37A C38 106.8(13) . . ?
O15 C39 C40 107.3(11) . . ?
C40A C39A O15A 107.7(15) . . ?
O16A C41A C42A 112.6(18) . . ?
O16 C41 C42 109.0(11) . . ?
C52 C51 I1 121.8(6) . . ?
C56 C51 I1 115.3(6) . . ?
C56 C51 C52 122.8(7) . . ?
C53 C52 C51 118.0(8) . . ?
C52 C53 C54 119.8(9) . . ?
C53 C54 C55 121.0(8) . . ?
C56 C55 C54 119.3(9) . . ?
C55 C56 C51 118.9(9) . . ?
C62 C61 I2 117.6(7) . . ?
C66 C61 I2 119.3(6) . . ?
C66 C61 C62 122.9(8) . . ?
C61 C62 C63 117.6(10) . . ?
C64 C63 C62 121.3(10) . . ?
C65 C64 C63 120.2(10) . . ?
C64 C65 C66 120.2(11) . . ?
C61 C66 C65 117.7(10) . . ?

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
Co1 P1 O1 C11 174.8(6) . . . . ?
Co1 P1 O2 C13 80.3(6) . . . . ?
Co1 P1 O7 Ce1 15.8(6) . . . . ?
Co1 P2 O3 C15 179.1(7) . . . . ?
Co1 P2 O3 C15A -150.8(13) . . . . ?
Co1 P2 O4 C17 117.4(6) . . . . ?
Co1 P2 O8 Ce1 -2.2(6) . . . . ?
Co1 P3 O5 C19 -174.0(6) . . . . ?
Co1 P3 O6 C21 114.8(8) . . . . ?
Co1 P3 O9 Ce1 14.0(5) . . . . ?
Co1 C1 C2 C3 -60.8(5) . . . . ?
Co1 C1 C5 C4 59.4(5) . . . . ?
Co1 C2 C3 C4 -59.8(5) . . . . ?
Co1 C3 C4 C5 -61.2(5) . . . . ?
Co1 C4 C5 C1 -59.6(5) . . . . ?
Co2 P4 O11 C31 -87.5(8) . . . . ?
Co2 P4 O11A C31A -173.0(12) . . . . ?
Co2 P4 O12 C33 137.5(13) . . . . ?
Co2 P4 O12 C33A 164.8(8) . . . . ?
Co2 P4 O17 Ce1 -0.1(6) . . . . ?
Co2 P5 O15 C39 -96.3(8) . . . . ?
Co2 P5 O15A C39A -137.2(15) . . . . ?
Co2 P5 O16 C41 170.0(10) . . . . ?
Co2 P5 O16A C41A -179.9(12) . . . . ?
Co2 P5 O19 Ce1 18.4(6) . . . . ?
Co2 P6 O13 C35 -127.3(11) . . . . ?
Co2 P6 O13 C35A -159.5(10) . . . . ?
Co2 P6 O14 C37 -158.0(8) . . . . ?
Co2 P6 O14A C37A 80.2(14) . . . . ?
Co2 P6 O18 Ce1 24.2(6) . . . . ?
Co2 C6 C7 C8 -60.5(5) . . . . ?
Co2 C6 C10 C9 60.6(5) . . . . ?
Co2 C7 C8 C9 -59.3(5) . . . . ?
Co2 C8 C9 C10 -60.3(5) . . . . ?
Co2 C9 C10 C6 -61.4(5) . . . . ?
I1 C51 C52 C53 -175.0(6) . . . . ?
I1 C51 C56 C55 176.6(7) . . . . ?
I2 C61 C62 C63 176.1(6) . . . . ?
I2 C61 C66 C65 -173.9(8) . . . . ?
Cl1 I1 O10 Ce1 -117.9(6) . . . . ?
Cl2 I2 O22 I1 -122.49(19) . . . . ?
P1 O1 C11 C12 97.2(9) . . . . ?
P1 O2 C13 C14 112.0(9) . . . . ?
P2 O3 C15 C16 -176.9(7) . . . . ?
P2 O3 C15A C16A -144.1(18) . . . . ?
P2 O4 C17 C18 101.7(9) . . . . ?
P3 O5 C19 C20 -161.3(6) . . . . ?
P3 O6 C21 C22 124.5(11) . . . . ?
P3 O6 C21 C22A 150.0(18) . . . . ?
P4 O11 C31 C32 -175.4(9) . . . . ?
P4 O11A C31A C32A -173.8(18) . . . . ?
P4 O12 C33 C34 -175.2(13) . . . . ?
P4 O12 C33A C34A 179.3(9) . . . . ?
P5 O15 C39 C40 -106.1(12) . . . . ?
P5 O15A C39A C40A -169.2(16) . . . . ?
P5 O16 C41 C42 98.4(13) . . . . ?
P5 O16A C41A C42A 81(2) . . . . ?
P6 O13 C35 C36 -157.5(13) . . . . ?
P6 O13 C35A C36A -147.8(13) . . . . ?
P6 O14 C37 C38 -146.3(9) . . . . ?
P6 O14A C37A C38 156.1(10) . . . . ?
O1 P1 O2 C13 -167.1(6) . . . . ?
O1 P1 O7 Ce1 -106.5(5) . . . . ?
O2 P1 O1 C11 56.9(7) . . . . ?
O2 P1 O7 Ce1 146.4(4) . . . . ?
O3 P2 O4 C17 -129.5(6) . . . . ?
O3 P2 O8 Ce1 -125.5(5) . . . . ?
O4 P2 O3 C15 61.8(7) . . . . ?
O4 P2 O3 C15A 91.9(13) . . . . ?
O4 P2 O8 Ce1 126.1(5) . . . . ?
O5 P3 O6 C21 -131.4(8) . . . . ?
O5 P3 O9 Ce1 -108.5(4) . . . . ?
O6 P3 O5 C19 67.9(7) . . . . ?
O6 P3 O9 Ce1 142.6(4) . . . . ?
O7 P1 O1 C11 -55.8(7) . . . . ?
O7 P1 O2 C13 -53.0(7) . . . . ?
O8 P2 O3 C15 -50.7(8) . . . . ?
O8 P2 O3 C15A -20.5(14) . . . . ?
O8 P2 O4 C17 -14.7(7) . . . . ?
O9 P3 O5 C19 -45.2(7) . . . . ?
O9 P3 O6 C21 -16.8(9) . . . . ?
O11 P4 O12 C33 -103.5(13) . . . . ?
O11 P4 O17 Ce1 -136.9(5) . . . . ?
O11A P4 O12 C33A -83.2(10) . . . . ?
O11A P4 O17 Ce1 -112.4(7) . . . . ?
O12 P4 O11 C31 159.4(9) . . . . ?
O12 P4 O11A C31A 69.5(13) . . . . ?
O12 P4 O17 Ce1 125.3(5) . . . . ?
O13 P6 O14 C37 -42.0(10) . . . . ?
O13 P6 O14A C37A -164.6(14) . . . . ?
O13 P6 O18 Ce1 -102.8(5) . . . . ?
O14 P6 O13 C35 124.4(12) . . . . ?
O14 P6 O18 Ce1 137.8(6) . . . . ?
O14A P6 O13 C35A 81.2(11) . . . . ?
O14A P6 O18 Ce1 157.2(6) . . . . ?
O15 P5 O16 C41 -80.2(12) . . . . ?
O15 P5 O19 Ce1 -112.8(6) . . . . ?
O15A P5 O16A C41A -56.3(15) . . . . ?
O15A P5 O19 Ce1 -103.7(7) . . . . ?
O16 P5 O15 C39 150.9(9) . . . . ?
O16 P5 O19 Ce1 150.4(6) . . . . ?
O16A P5 O15A C39A 104.7(17) . . . . ?
O16A P5 O19 Ce1 133.9(6) . . . . ?
O17 P4 O11 C31 50.5(9) . . . . ?
O17 P4 O11A C31A -48.5(14) . . . . ?
O17 P4 O12 C33 6.9(13) . . . . ?
O17 P4 O12 C33A 34.1(9) . . . . ?
O18 P6 O13 C35 2.9(12) . . . . ?
O18 P6 O13 C35A -29.3(11) . . . . ?
O18 P6 O14 C37 78.0(9) . . . . ?
O18 P6 O14A C37A -53.4(15) . . . . ?
O19 P5 O15 C39 39.8(10) . . . . ?
O19 P5 O15A C39A -10.2(17) . . . . ?
O19 P5 O16 C41 34.1(13) . . . . ?
O19 P5 O16A C41A 53.5(14) . . . . ?
O20 I2 O22 I1 60.3(2) . . . . ?
O21 I1 O10 Ce1 85.1(3) . . . . ?
O22 I1 O10 Ce1 -91.1(3) . . . . ?
O22 I2 O20 Ce1 -85.0(3) . . . . ?
C1 C2 C3 Co1 60.6(5) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C1 C5 Co1 -60.7(6) . . . . ?
C2 C1 C5 C4 -1.2(9) . . . . ?
C2 C3 C4 Co1 59.7(5) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C3 C4 C5 Co1 61.3(5) . . . . ?
C3 C4 C5 C1 1.7(9) . . . . ?
C5 C1 C2 Co1 61.1(6) . . . . ?
C5 C1 C2 C3 0.3(9) . . . . ?
C6 C7 C8 Co2 60.3(5) . . . . ?
C6 C7 C8 C9 1.0(8) . . . . ?
C7 C6 C10 Co2 -60.1(5) . . . . ?
C7 C6 C10 C9 0.5(8) . . . . ?
C7 C8 C9 Co2 59.6(5) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C8 C9 C10 Co2 61.5(5) . . . . ?
C8 C9 C10 C6 0.1(8) . . . . ?
C10 C6 C7 Co2 59.6(5) . . . . ?
C10 C6 C7 C8 -0.9(8) . . . . ?
C51 I1 O10 Ce1 -178.1(4) . . . . ?
C51 C52 C53 C54 -2.3(13) . . . . ?
C52 C51 C56 C55 -1.0(13) . . . . ?
C52 C53 C54 C55 1.0(15) . . . . ?
C53 C54 C55 C56 0.3(15) . . . . ?
C54 C55 C56 C51 -0.4(14) . . . . ?
C56 C51 C52 C53 2.3(12) . . . . ?
C61 I2 O20 Ce1 177.4(3) . . . . ?
C61 I2 O22 I1 152.8(3) . . . . ?
C61 C62 C63 C64 -0.9(14) . . . . ?
C62 C61 C66 C65 2.2(15) . . . . ?
C62 C63 C64 C65 -0.4(16) . . . . ?
C63 C64 C65 C66 2.7(18) . . . . ?
C64 C65 C66 C61 -3.5(17) . . . . ?
C66 C61 C62 C63 -0.1(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ka40molt
_database_code_depnum_ccdc_archive 'CCDC 1451299'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_audit_creation_date             2015-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H80 Ce Cl2 Co2 I2 O20 P6, C H2 Cl2'
_chemical_formula_sum            'C47 H82 Ce Cl4 Co2 I2 O20 P6'
_chemical_formula_weight         1806.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cp2 Co2 Et12 O18 P6 Ce1 Cl2 I2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   24.8983(5)
_cell_length_b                   12.6591(2)
_cell_length_c                   44.0778(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.574(2)
_cell_angle_gamma                90
_cell_volume                     13445.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14865
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      28.7590
_cell_measurement_theta_min      3.3420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            78433
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   54.50   0.7500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0886  -57.0000   90.0000 142

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   65.50   0.7500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0886  -99.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   96.00   0.7500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0886   57.0000   30.0000 148
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0000229000
_diffrn_orient_matrix_UB_12      -0.0211869000
_diffrn_orient_matrix_UB_13      0.0148926000
_diffrn_orient_matrix_UB_21      -0.0283247000
_diffrn_orient_matrix_UB_22      0.0141388000
_diffrn_orient_matrix_UB_23      -0.0023854000
_diffrn_orient_matrix_UB_31      -0.0080117000
_diffrn_orient_matrix_UB_32      -0.0499126000
_diffrn_orient_matrix_UB_33      -0.0069961000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16680
_reflns_number_total             26334
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         26334
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.008
_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)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C14A-C13A
 1.52 with sigma of 0.02
 C14A-C13A
 1.52 with sigma of 0.02
 C33-C33B = C33B-C34B
 1.52 with sigma of 0.02
 C36B-C35B = C36-C35
 1.52 with sigma of 0.02
 C16-C15 = C15B-C16B
 1.52 with sigma of 0.02
 C16-C15 = C15B-C16B
 1.52 with sigma of 0.02
 C16-C15 = C15B-C16B
 1.52 with sigma of 0.02
 C16-C15 = C15B-C16B
 1.52 with sigma of 0.02
 C39-C40 = C40B-C39B
 1.52 with sigma of 0.02
 C39-C40 = C40B-C39B
 1.52 with sigma of 0.02
 C22C-C21A = C21A-C22A
 1.52 with sigma of 0.02
 C22C-C21A = C21A-C22A
 1.52 with sigma of 0.02
 C14A-C13A
 1.52 with sigma of 0.02
 C38-C37 = C37B-C38B
 1.52 with sigma of 0.02
 C42A-C41A
 1.52 with sigma of 0.02
 C42A-C41A = C42C-C41A
 1.52 with sigma of 0.02
 C22-C21
 1.52 with sigma of 0.02
 C22-C21 = C22B-C21
 1.52 with sigma of 0.02
 Cl4S-C2S = Cl5S-C2SA = C2S-Cl3S = C2SA-Cl3S
 1.72 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.002
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.002
Uanis(C35A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.003
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C5A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O15B(0.45) O15(0.55) C15(0.6) H15A(0.6) H15B(0.6) C15B(0.4)
 H15C(0.4) H15D(0.4) C16B(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C16(0.5) H16D(0.5)
 H16E(0.5) H16F(0.5) C22(0.7) H22A(0.7) H22B(0.7) H22C(0.7) C22B(0.3) H22D(0.3)
 H22E(0.3) H22F(0.3) C33(0.7) H33A(0.7) H33B(0.7) C33B(0.3) H33C(0.3) H33D(0.3)
 C34(0.6) H34A(0.6) H34B(0.6) H34C(0.6) C34B(0.4) H34D(0.4) H34E(0.4) H34F(0.4)
 C35B(0.4) H35A(0.4) H35B(0.4) C35(0.6) H35C(0.6) H35D(0.6) C36B(0.4) H36A(0.4)
 H36B(0.4) H36C(0.4) C36(0.6) H36D(0.6) H36E(0.6) H36F(0.6) C37B(0.4) H37A(0.4)
 H37B(0.4) C37(0.6) H37C(0.6) H37D(0.6) C38(0.6) H38A(0.6) H38B(0.6) H38C(0.6)
 C38B(0.4) H38D(0.4) H38E(0.4) H38F(0.4) C39(0.6) H39A(0.6) H39B(0.6) C39B(0.4)
 H39C(0.4) H39D(0.4) C40(0.6) H40A(0.6) H40B(0.6) H40C(0.6) C40B(0.4) H40D(0.4)
 H40E(0.4) H40F(0.4) O1C(0.3) O1A(0.7) O6A(0.7) O6C(0.3) C11A(0.7) H11C(0.7)
 H11D(0.7) C11C(0.3) H11E(0.3) H11F(0.3) C12A(0.7) H12D(0.7) H12E(0.7)
 H12F(0.7) C12C(0.3) H12G(0.3) H12H(0.3) H12I(0.3) C15A(0.73) H15E(0.73)
 H15F(0.73) C15C(0.27) H15G(0.27) H15H(0.27) H16G(0.73) H16H(0.73) H16I(0.73)
 H16J(0.27) H16K(0.27) H16L(0.27) C17C(0.4) H17C(0.4) H17D(0.4) C17A(0.6)
 H17E(0.6) H17F(0.6) C18C(0.25) H18D(0.25) H18E(0.25) H18F(0.25) C18A(0.75)
 H18G(0.75) H18H(0.75) H18I(0.75) H21C(0.7) H21D(0.7) H21E(0.3) H21F(0.3)
 C22A(0.7) H22G(0.7) H22H(0.7) H22I(0.7) C22C(0.3) H22J(0.3) H22K(0.3)
 H22L(0.3) H41C(0.58) H41D(0.58) H41E(0.42) H41F(0.42) C42A(0.58) H42D(0.58)
 H42E(0.58) H42F(0.58) C42C(0.42) H42G(0.42) H42H(0.42) H42I(0.42) C2S(0.8)
 H2SA(0.8) H2SB(0.8) Cl4S(0.5) Cl5S(0.5) C2SA(0.2) H2SC(0.2) H2SD(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C15B(H15C,H15D), C17(H17A,
 H17B), C19(H19A,H19B), C21(H21A,H21B), C31(H31A,H31B), C33(H33A,H33B),
 C33B(H33C,H33D), C35B(H35A,H35B), C35(H35C,H35D), C37B(H37A,H37B), C37(H37C,
 H37D), C39(H39A,H39B), C39B(H39C,H39D), C41(H41A,H41B), C11A(H11C,H11D),
 C11C(H11E,H11F), C13A(H13C,H13D), C15A(H15E,H15F), C15C(H15G,H15H), C17C(H17C,
 H17D), C17A(H17E,H17F), C19A(H19C,H19D), C21A(H21C,H21D), C21A(H21E,H21F),
 C31A(H31C,H31D), C33A(H33E,H33F), C35A(H35E,H35F), C37A(H37E,H37F), C39A(H39E,
 H39F), C41A(H41C,H41D), C41A(H41E,H41F), C1S(H1SA,H1SB), C2S(H2SA,H2SB),
 C2SA(H2SC,H2SD)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A),
 C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C52A(H52A),
 C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A), C62A(H62A), C63A(H63A),
 C64A(H64A), C65A(H65A), C66A(H66A)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16B(H16A,H16B,H16C), C16(H16D,H16E,
 H16F), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C22B(H22D,H22E,H22F), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C34B(H34D,H34E,
 H34F), C36B(H36A,H36B,H36C), C36(H36D,H36E,H36F), C38(H38A,H38B,H38C),
 C38B(H38D,H38E,H38F), C40(H40A,H40B,H40C), C40B(H40D,H40E,H40F), C42(H42A,H42B,
 H42C), C12A(H12D,H12E,H12F), C12C(H12G,H12H,H12I), C14A(H14D,H14E,H14F),
 C16A(H16G,H16H,H16I), C16A(H16J,H16K,H16L), C18C(H18D,H18E,H18F), C18A(H18G,
 H18H,H18I), C20A(H20D,H20E,H20F), C22A(H22G,H22H,H22I), C22C(H22J,H22K,H22L),
 C32A(H32D,H32E,H32F), C34A(H34G,H34H,H34I), C36A(H36G,H36H,H36I), C38A(H38G,
 H38H,H38I), C40A(H40G,H40H,H40I), C42A(H42D,H42E,H42F), C42C(H42G,H42H,H42I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.43860(2) 0.49337(3) 0.37127(2) 0.01188(10) Uani 1 1 d . . . . .
I1 I 0.48411(2) 0.71991(3) 0.42302(2) 0.01575(12) Uani 1 1 d . . . . .
I2 I 0.44870(2) 0.73533(4) 0.32376(2) 0.01987(13) Uani 1 1 d . . . . .
Co1 Co 0.26363(4) 0.44876(7) 0.31605(2) 0.0135(2) Uani 1 1 d . . . . .
Co2 Co 0.58525(4) 0.29349(7) 0.40903(2) 0.0157(2) Uani 1 1 d . . . . .
Cl1 Cl 0.56773(8) 0.87202(14) 0.44449(5) 0.0262(5) Uani 1 1 d . . . . .
Cl2 Cl 0.40842(10) 0.89805(17) 0.28429(6) 0.0456(7) Uani 1 1 d . . . . .
P1 P 0.30797(8) 0.59576(14) 0.31865(4) 0.0127(4) Uani 1 1 d . . . . .
P2 P 0.29375(8) 0.42935(15) 0.36631(4) 0.0152(5) Uani 1 1 d . . . . .
P3 P 0.33509(8) 0.36295(14) 0.30946(4) 0.0159(5) Uani 1 1 d . . . . .
P4 P 0.55745(8) 0.34201(15) 0.36071(4) 0.0153(4) Uani 1 1 d . . . A 1
P5 P 0.50133(8) 0.25829(15) 0.41172(5) 0.0178(5) Uani 1 1 d . . . . .
P6 P 0.57824(8) 0.45323(16) 0.42435(5) 0.0239(5) Uani 1 1 d . . . . .
O1 O 0.2944(2) 0.6619(4) 0.28647(11) 0.0191(12) Uani 1 1 d . . . . .
O2 O 0.2823(2) 0.6767(3) 0.33909(11) 0.0168(12) Uani 1 1 d . . . . .
O3 O 0.2524(2) 0.4860(4) 0.38358(11) 0.0262(14) Uani 1 1 d . . . . .
O4 O 0.2863(2) 0.3078(4) 0.37384(12) 0.0316(16) Uani 1 1 d . . . . .
O5 O 0.3188(2) 0.2412(4) 0.30360(13) 0.0337(18) Uani 1 1 d . . . . .
O6 O 0.3472(2) 0.3981(4) 0.27667(11) 0.0223(13) Uani 1 1 d . . . B 2
O7 O 0.37060(19) 0.5912(3) 0.33145(10) 0.0133(11) Uani 1 1 d . . . . .
O8 O 0.35200(19) 0.4638(3) 0.38249(10) 0.0130(11) Uani 1 1 d . . . . .
O9 O 0.3889(2) 0.3683(3) 0.33468(11) 0.0187(13) Uani 1 1 d . . . . .
O10 O 0.42706(18) 0.6197(3) 0.40542(11) 0.0149(12) Uani 1 1 d . . . . .
O11 O 0.6029(2) 0.4156(5) 0.35164(15) 0.0463(19) Uani 1 1 d . . . A 1
O12 O 0.5587(2) 0.2462(4) 0.33779(14) 0.0416(18) Uani 1 1 d . . . . .
O13 O 0.4794(2) 0.1562(5) 0.39116(14) 0.0413(17) Uani 1 1 d . . . . .
O14 O 0.5028(2) 0.2173(4) 0.44590(12) 0.0275(14) Uani 1 1 d . . . . .
O15B O 0.5923(5) 0.4773(9) 0.4585(3) 0.020(3) Uiso 0.45 1 d . . P C 1
O15 O 0.5805(4) 0.4270(7) 0.4631(2) 0.015(2) Uiso 0.55 1 d . . P C 2
O16 O 0.6316(2) 0.5193(4) 0.42218(16) 0.046(2) Uani 1 1 d . . . . .
O17 O 0.50119(19) 0.3957(3) 0.35063(11) 0.0158(12) Uani 1 1 d . . . . .
O18 O 0.4561(2) 0.3414(4) 0.40309(11) 0.0173(12) Uani 1 1 d . . . . .
O19 O 0.52656(19) 0.5173(4) 0.40897(11) 0.0199(13) Uani 1 1 d . . . . .
O20 O 0.48065(19) 0.6216(3) 0.35250(12) 0.0192(12) Uani 1 1 d . . . . .
C1 C 0.1923(3) 0.3607(6) 0.3136(2) 0.027(2) Uani 1 1 d . U . . .
H1 H 0.1892 0.3065 0.3280 0.033 Uiso 1 1 calc R . . . .
C2 C 0.2093(3) 0.3487(7) 0.2863(2) 0.037(2) Uani 1 1 d . U . . .
H2 H 0.2198 0.2840 0.2785 0.045 Uiso 1 1 calc R . . . .
C3 C 0.2084(3) 0.4469(7) 0.2721(2) 0.033(2) Uani 1 1 d . U . . .
H3 H 0.2182 0.4607 0.2529 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1909(3) 0.5203(6) 0.29037(19) 0.026(2) Uani 1 1 d . U . . .
H4 H 0.1866 0.5938 0.2861 0.031 Uiso 1 1 calc R . . . .
C5 C 0.1806(3) 0.4694(6) 0.31614(18) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.1680 0.5015 0.3326 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6633(3) 0.2528(7) 0.4043(2) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.6802 0.2817 0.3892 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6285(4) 0.1604(7) 0.4007(2) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.6182 0.1171 0.3825 0.048 Uiso 1 1 calc R . . . .
C8 C 0.6125(3) 0.1460(6) 0.4285(2) 0.032(2) Uani 1 1 d . U . . .
H8 H 0.5898 0.0904 0.4327 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6360(3) 0.2285(6) 0.44941(19) 0.027(2) Uani 1 1 d . U . . .
H9 H 0.6313 0.2388 0.4699 0.033 Uiso 1 1 calc R . . . .
C10 C 0.6673(3) 0.2915(6) 0.4344(2) 0.027(2) Uani 1 1 d . U . . .
H10 H 0.6882 0.3517 0.4433 0.033 Uiso 1 1 calc R . . . .
C11 C 0.3175(3) 0.6375(6) 0.26014(18) 0.028(2) Uani 1 1 d . . . . .
H11A H 0.3067 0.5652 0.2524 0.034 Uiso 1 1 calc R . . . .
H11B H 0.3586 0.6411 0.2668 0.034 Uiso 1 1 calc R . . . .
C12 C 0.2959(4) 0.7160(6) 0.23477(18) 0.033(2) Uani 1 1 d . . . . .
H12A H 0.3060 0.6941 0.2156 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.3119 0.7856 0.2413 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.2554 0.7200 0.2307 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.3114(3) 0.7771(5) 0.34845(18) 0.0192(18) Uani 1 1 d . . . . .
H13A H 0.3189 0.8130 0.3300 0.023 Uiso 1 1 calc R . . . .
H13B H 0.3471 0.7645 0.3640 0.023 Uiso 1 1 calc R . . . .
C14 C 0.2736(3) 0.8440(6) 0.36260(18) 0.026(2) Uani 1 1 d . . . . .
H14A H 0.2416 0.8670 0.3460 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.2939 0.9060 0.3728 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.2607 0.8023 0.3781 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.2654(6) 0.5703(11) 0.4039(3) 0.025(3) Uiso 0.6 1 d D . P D 1
H15A H 0.2341 0.6208 0.3995 0.030 Uiso 0.6 1 calc R . P D 1
H15B H 0.2983 0.6071 0.4003 0.030 Uiso 0.6 1 calc R . P D 1
C15B C 0.2730(8) 0.5267(15) 0.4164(5) 0.026(5) Uiso 0.4 1 d D . P D 2
H15C H 0.3108 0.5561 0.4192 0.032 Uiso 0.4 1 calc R . P D 2
H15D H 0.2751 0.4678 0.4314 0.032 Uiso 0.4 1 calc R . P D 2
C16B C 0.2348(7) 0.6112(13) 0.4230(4) 0.045(5) Uiso 0.5 1 d D . P D 2
H16A H 0.1962 0.5878 0.4156 0.067 Uiso 0.5 1 calc GR . P D 2
H16B H 0.2401 0.6764 0.4122 0.067 Uiso 0.5 1 calc GR . P D 2
H16C H 0.2432 0.6242 0.4457 0.067 Uiso 0.5 1 calc GR . P D 2
C16 C 0.2774(9) 0.5360(16) 0.4376(4) 0.057(6) Uiso 0.5 1 d D . P D 1
H16D H 0.2484 0.4873 0.4403 0.085 Uiso 0.5 1 calc GR . P D 1
H16E H 0.2782 0.5980 0.4510 0.085 Uiso 0.5 1 calc GR . P D 1
H16F H 0.3135 0.5003 0.4434 0.085 Uiso 0.5 1 calc GR . P D 1
C17 C 0.3117(4) 0.2635(7) 0.4034(2) 0.048(3) Uani 1 1 d . . . . .
H17A H 0.3021 0.3064 0.4201 0.057 Uiso 1 1 calc R . . . .
H17B H 0.3526 0.2653 0.4067 0.057 Uiso 1 1 calc R . . . .
C18 C 0.2935(4) 0.1529(6) 0.4057(2) 0.046(3) Uani 1 1 d . . . . .
H18A H 0.3095 0.1076 0.3923 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.2529 0.1492 0.3990 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.3061 0.1288 0.4275 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.3515(4) 0.1544(6) 0.3159(2) 0.037(2) Uani 1 1 d . U . . .
H19A H 0.3754 0.1719 0.3368 0.044 Uiso 1 1 calc R . . . .
H19B H 0.3757 0.1353 0.3020 0.044 Uiso 1 1 calc R . . . .
C20 C 0.3145(4) 0.0643(7) 0.3183(2) 0.053(3) Uani 1 1 d . . . . .
H20A H 0.2912 0.0473 0.2974 0.079 Uiso 1 1 calc GR . . . .
H20B H 0.2909 0.0837 0.3322 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.3371 0.0027 0.3269 0.079 Uiso 1 1 calc GR . . . .
C21 C 0.3980(3) 0.3639(7) 0.2693(2) 0.035(2) Uani 1 1 d D . . . .
H21A H 0.4280 0.3633 0.2889 0.042 Uiso 1 1 calc R . . B 2
H21B H 0.3928 0.2902 0.2615 0.042 Uiso 1 1 calc R . . B 2
C22 C 0.4366(5) 0.4562(9) 0.2705(3) 0.038(3) Uiso 0.7 1 d D . P B 1
H22A H 0.4167 0.5140 0.2577 0.058 Uiso 0.7 1 calc GR . P B 1
H22B H 0.4681 0.4346 0.2623 0.058 Uiso 0.7 1 calc GR . P B 1
H22C H 0.4502 0.4800 0.2922 0.058 Uiso 0.7 1 calc GR . P B 1
C22B C 0.4162(11) 0.427(2) 0.2465(5) 0.029(7) Uiso 0.3 1 d D . P B 2
H22D H 0.3861 0.4324 0.2274 0.043 Uiso 0.3 1 calc GR . P B 2
H22E H 0.4484 0.3926 0.2415 0.043 Uiso 0.3 1 calc GR . P B 2
H22F H 0.4267 0.4972 0.2550 0.043 Uiso 0.3 1 calc GR . P B 2
C31 C 0.5911(4) 0.4950(8) 0.3297(3) 0.064(3) Uani 1 1 d . . . A 1
H31A H 0.5643 0.5447 0.3352 0.076 Uiso 1 1 calc R . . A 1
H31B H 0.5734 0.4641 0.3089 0.076 Uiso 1 1 calc R . . A 1
C32 C 0.6410(5) 0.5532(8) 0.3276(3) 0.068(4) Uani 1 1 d . . . A 1
H32A H 0.6310 0.6068 0.3111 0.102 Uiso 1 1 calc GR . . A 1
H32B H 0.6679 0.5040 0.3227 0.102 Uiso 1 1 calc GR . . A 1
H32C H 0.6573 0.5877 0.3478 0.102 Uiso 1 1 calc GR . . A 1
C33 C 0.5153(5) 0.1816(9) 0.3264(3) 0.034(3) Uiso 0.7 1 d D . P A 1
H33A H 0.4802 0.2196 0.3255 0.041 Uiso 0.7 1 calc R . P A 1
H33B H 0.5173 0.1198 0.3404 0.041 Uiso 0.7 1 calc R . P A 1
C33B C 0.5373(11) 0.2276(17) 0.3036(5) 0.038(8) Uiso 0.3 1 d D . P A 2
H33C H 0.5669 0.2405 0.2927 0.046 Uiso 0.3 1 calc R . P A 2
H33D H 0.5060 0.2758 0.2948 0.046 Uiso 0.3 1 calc R . P A 2
C34 C 0.5165(8) 0.1448(15) 0.2938(4) 0.042(5) Uiso 0.6 1 d . . P A 1
H34A H 0.5129 0.2059 0.2798 0.063 Uiso 0.6 1 calc GR . P A 1
H34B H 0.4856 0.0959 0.2858 0.063 Uiso 0.6 1 calc GR . P A 1
H34C H 0.5517 0.1087 0.2947 0.063 Uiso 0.6 1 calc GR . P A 1
C34B C 0.5178(10) 0.1112(16) 0.2992(6) 0.030(7) Uiso 0.4 1 d D . P A 2
H34D H 0.5169 0.0882 0.2779 0.045 Uiso 0.4 1 calc GR . P A 2
H34E H 0.4806 0.1053 0.3027 0.045 Uiso 0.4 1 calc GR . P A 2
H34F H 0.5436 0.0665 0.3143 0.045 Uiso 0.4 1 calc GR . P A 2
C35B C 0.4922(9) 0.0665(16) 0.3887(5) 0.037(6) Uiso 0.4 1 d D . P E 2
H35A H 0.5088 0.0386 0.4100 0.044 Uiso 0.4 1 calc R . P E 2
H35B H 0.5215 0.0652 0.3771 0.044 Uiso 0.4 1 calc R . P E 2
C35 C 0.4350(6) 0.0864(9) 0.3960(3) 0.030(3) Uiso 0.6 1 d D . P E 1
H35C H 0.3984 0.1203 0.3877 0.036 Uiso 0.6 1 calc R . P E 1
H35D H 0.4399 0.0737 0.4187 0.036 Uiso 0.6 1 calc R . P E 1
C36B C 0.4458(9) -0.0080(18) 0.3723(6) 0.024(7) Uiso 0.4 1 d D . P E 2
H36A H 0.4351 0.0079 0.3499 0.036 Uiso 0.4 1 calc GR . P E 2
H36B H 0.4137 0.0014 0.3812 0.036 Uiso 0.4 1 calc GR . P E 2
H36C H 0.4589 -0.0812 0.3755 0.036 Uiso 0.4 1 calc GR . P E 2
C36 C 0.4371(7) -0.0165(11) 0.3796(4) 0.022(4) Uiso 0.6 1 d D . P E 1
H36D H 0.4346 -0.0032 0.3574 0.032 Uiso 0.6 1 calc GR . P E 1
H36E H 0.4059 -0.0610 0.3815 0.032 Uiso 0.6 1 calc GR . P E 1
H36F H 0.4721 -0.0526 0.3891 0.032 Uiso 0.6 1 calc GR . P E 1
C37B C 0.4590(8) 0.1776(15) 0.4538(4) 0.023(5) Uiso 0.4 1 d D . P F 2
H37A H 0.4693 0.1121 0.4662 0.027 Uiso 0.4 1 calc R . P F 2
H37B H 0.4294 0.1606 0.4349 0.027 Uiso 0.4 1 calc R . P F 2
C37 C 0.4845(5) 0.2849(10) 0.4702(3) 0.022(3) Uiso 0.6 1 d D . P F 1
H37C H 0.5140 0.2855 0.4901 0.027 Uiso 0.6 1 calc R . P F 1
H37D H 0.4782 0.3585 0.4626 0.027 Uiso 0.6 1 calc R . P F 1
C38 C 0.4324(7) 0.2415(16) 0.4760(5) 0.029(6) Uiso 0.6 1 d D . P F 1
H38A H 0.4023 0.2481 0.4569 0.043 Uiso 0.6 1 calc GR . P F 1
H38B H 0.4228 0.2809 0.4930 0.043 Uiso 0.6 1 calc GR . P F 1
H38C H 0.4378 0.1668 0.4818 0.043 Uiso 0.6 1 calc GR . P F 1
C38B C 0.4391(16) 0.261(3) 0.4733(9) 0.057(13) Uiso 0.4 1 d D . P F 2
H38D H 0.4225 0.3199 0.4597 0.085 Uiso 0.4 1 calc GR . P F 2
H38E H 0.4706 0.2866 0.4897 0.085 Uiso 0.4 1 calc GR . P F 2
H38F H 0.4113 0.2299 0.4829 0.085 Uiso 0.4 1 calc GR . P F 2
C39 C 0.5851(7) 0.5178(11) 0.4838(3) 0.039(4) Uiso 0.6 1 d D . P C 2
H39A H 0.5482 0.5500 0.4818 0.046 Uiso 0.6 1 calc R . P C 2
H39B H 0.6099 0.5716 0.4782 0.046 Uiso 0.6 1 calc R . P C 2
C39B C 0.5508(8) 0.4680(16) 0.4747(4) 0.024(5) Uiso 0.4 1 d D . P C 1
H39C H 0.5246 0.4114 0.4651 0.029 Uiso 0.4 1 calc R . P C 1
H39D H 0.5298 0.5350 0.4730 0.029 Uiso 0.4 1 calc R . P C 1
C40 C 0.6089(7) 0.4785(14) 0.5170(3) 0.051(5) Uiso 0.6 1 d D . P C 2
H40A H 0.6465 0.4515 0.5190 0.077 Uiso 0.6 1 calc GR . P C 2
H40B H 0.5854 0.4218 0.5216 0.077 Uiso 0.6 1 calc GR . P C 2
H40C H 0.6101 0.5369 0.5317 0.077 Uiso 0.6 1 calc GR . P C 2
C40B C 0.5757(11) 0.4426(19) 0.5090(4) 0.047(7) Uiso 0.4 1 d D . P C 1
H40D H 0.6056 0.3908 0.5107 0.071 Uiso 0.4 1 calc GR . P C 1
H40E H 0.5470 0.4132 0.5181 0.071 Uiso 0.4 1 calc GR . P C 1
H40F H 0.5907 0.5072 0.5202 0.071 Uiso 0.4 1 calc GR . P C 1
C41 C 0.6305(4) 0.6262(7) 0.4157(2) 0.038(2) Uani 1 1 d . . . . .
H41A H 0.6162 0.6656 0.4314 0.046 Uiso 1 1 calc R . . . .
H41B H 0.6056 0.6399 0.3947 0.046 Uiso 1 1 calc R . . . .
C42 C 0.6883(4) 0.6625(7) 0.4165(3) 0.054(3) Uani 1 1 d . . . . .
H42A H 0.7025 0.6221 0.4012 0.081 Uiso 1 1 calc GR . . . .
H42B H 0.7124 0.6513 0.4375 0.081 Uiso 1 1 calc GR . . . .
H42C H 0.6876 0.7378 0.4113 0.081 Uiso 1 1 calc GR . . . .
C51 C 0.4308(3) 0.8068(5) 0.44461(15) 0.0136(17) Uani 1 1 d . . . . .
C52 C 0.4502(3) 0.8820(6) 0.46712(19) 0.028(2) Uani 1 1 d . . . . .
H52 H 0.4884 0.9009 0.4727 0.033 Uiso 1 1 calc R . . . .
C53 C 0.4133(3) 0.9298(6) 0.48163(18) 0.025(2) Uani 1 1 d . . . . .
H53 H 0.4265 0.9820 0.4972 0.030 Uiso 1 1 calc R . . . .
C54 C 0.3579(3) 0.9031(6) 0.47391(19) 0.030(2) Uani 1 1 d . . . . .
H54 H 0.3331 0.9362 0.4843 0.035 Uiso 1 1 calc R . . . .
C55 C 0.3386(3) 0.8285(6) 0.45118(19) 0.027(2) Uani 1 1 d . . . . .
H55 H 0.3003 0.8111 0.4453 0.032 Uiso 1 1 calc R . . . .
C56 C 0.3756(3) 0.7781(6) 0.43659(18) 0.025(2) Uani 1 1 d . . . . .
H56 H 0.3627 0.7247 0.4213 0.030 Uiso 1 1 calc R . . . .
C61 C 0.5277(3) 0.8014(6) 0.3270(2) 0.025(2) Uani 1 1 d . . . . .
C62 C 0.5462(4) 0.8155(6) 0.3004(2) 0.032(2) Uani 1 1 d . . . . .
H62 H 0.5228 0.8000 0.2803 0.039 Uiso 1 1 calc R . . . .
C63 C 0.5994(4) 0.8525(7) 0.3035(3) 0.044(3) Uani 1 1 d . . . . .
H63 H 0.6132 0.8609 0.2854 0.053 Uiso 1 1 calc R . . . .
C64 C 0.6328(4) 0.8774(7) 0.3325(3) 0.047(3) Uani 1 1 d . . . . .
H64 H 0.6695 0.9019 0.3343 0.057 Uiso 1 1 calc R . . . .
C65 C 0.6135(4) 0.8671(7) 0.3588(2) 0.042(3) Uani 1 1 d . . . . .
H65 H 0.6364 0.8868 0.3786 0.050 Uiso 1 1 calc R . . . .
C66 C 0.5599(3) 0.8275(6) 0.3565(2) 0.028(2) Uani 1 1 d . . . . .
H66 H 0.5462 0.8190 0.3746 0.034 Uiso 1 1 calc R . . . .
Ce1A Ce 0.93716(2) 0.10352(3) 0.36787(2) 0.01126(10) Uani 1 1 d . . . . .
I1A I 0.94515(2) -0.14119(4) 0.32139(2) 0.01686(12) Uani 1 1 d . . . . .
I2A I 0.97992(2) -0.12717(4) 0.41794(2) 0.01833(13) Uani 1 1 d . . . . .
Co1A Co 1.08461(4) 0.29827(7) 0.40825(2) 0.0160(2) Uani 1 1 d . . . . .
Co2A Co 0.76198(4) 0.15187(7) 0.31338(2) 0.0135(2) Uani 1 1 d . . . . .
Cl1A Cl 0.90365(9) -0.30726(15) 0.28406(5) 0.0354(6) Uani 1 1 d . . . . .
Cl2A Cl 1.06157(9) -0.28057(15) 0.43843(5) 0.0333(6) Uani 1 1 d . . . . .
P1A P 1.00181(8) 0.32867(15) 0.41372(5) 0.0194(5) Uani 1 1 d . . . . .
P2A P 1.05633(8) 0.25797(15) 0.35904(5) 0.0167(5) Uani 1 1 d . . . . .
P3A P 1.07867(8) 0.13456(15) 0.42029(5) 0.0193(5) Uani 1 1 d . . . . .
P4A P 0.79346(8) 0.17388(15) 0.36337(4) 0.0157(5) Uani 1 1 d . . . . .
P5A P 0.80511(8) 0.00321(14) 0.31645(4) 0.0118(4) Uani 1 1 d . . . . .
P6A P 0.83405(8) 0.23346(14) 0.30584(4) 0.0151(5) Uani 1 1 d . . . . .
O1C O 0.9988(7) 0.3684(14) 0.4453(4) 0.017(4) Uiso 0.3 1 d . . P G 1
O1A O 1.0090(3) 0.3226(6) 0.45217(18) 0.0197(19) Uiso 0.7 1 d . . P G 2
O2A O 0.9829(3) 0.4455(5) 0.40611(15) 0.0422(16) Uiso 1 1 d . . . H 1
O3A O 1.0535(2) 0.3655(4) 0.33957(13) 0.0327(14) Uiso 1 1 d . . . . .
O4A O 1.1020(2) 0.1963(5) 0.34709(14) 0.0382(17) Uani 1 1 d . . . . .
O5A O 1.1285(2) 0.0726(4) 0.41197(16) 0.048(2) Uani 1 1 d . . . . .
O6A O 1.1002(4) 0.1071(7) 0.4563(2) 0.028(2) Uiso 0.7 1 d . . P I 1
O6C O 1.0845(8) 0.1449(14) 0.4593(4) 0.019(4) Uiso 0.3 1 d . . P I 2
O7A O 0.9548(2) 0.2558(3) 0.39890(11) 0.0165(12) Uani 1 1 d . . . . .
O8A O 1.00202(19) 0.1994(3) 0.34825(10) 0.0148(12) Uani 1 1 d . . . . .
O9A O 1.02448(19) 0.0778(3) 0.40665(11) 0.0169(12) Uani 1 1 d . . . . .
O10A O 0.97819(19) -0.0241(3) 0.34870(11) 0.0164(12) Uani 1 1 d . . . . .
O11A O 0.7893(2) 0.2978(4) 0.36972(12) 0.0254(15) Uani 1 1 d . . . . .
O12A O 0.7511(2) 0.1273(4) 0.38166(11) 0.0249(13) Uani 1 1 d . . . . .
O13A O 0.77957(19) -0.0750(3) 0.33783(11) 0.0141(11) Uani 1 1 d . . . . .
O14A O 0.7904(2) -0.0653(4) 0.28494(11) 0.0166(12) Uani 1 1 d . . . . .
O15A O 0.8443(2) 0.1945(4) 0.27306(11) 0.0184(12) Uani 1 1 d . . . . .
O16A O 0.8203(2) 0.3555(4) 0.29822(12) 0.0297(16) Uani 1 1 d . . . . .
O17A O 0.85048(19) 0.1337(3) 0.37951(11) 0.0172(12) Uani 1 1 d . . . . .
O18A O 0.86783(18) 0.0064(3) 0.32842(10) 0.0115(11) Uani 1 1 d . . . . .
O19A O 0.88844(19) 0.2278(3) 0.33079(11) 0.0177(12) Uani 1 1 d . . . . .
O20A O 0.92440(19) -0.0237(4) 0.40129(11) 0.0189(13) Uani 1 1 d . . . . .
C1A C 1.1668(3) 0.2992(7) 0.4324(2) 0.036(3) Uani 1 1 d . . . . .
H1A H 1.1877 0.2373 0.4396 0.043 Uiso 1 1 calc R . . . .
C2A C 1.1357(4) 0.3567(8) 0.4488(2) 0.043(3) Uani 1 1 d . . . . .
H2A H 1.1316 0.3410 0.4691 0.051 Uiso 1 1 calc R . . . .
C3A C 1.1115(3) 0.4412(6) 0.4300(2) 0.039(3) Uani 1 1 d . . . . .
H3A H 1.0884 0.4942 0.4354 0.047 Uiso 1 1 calc R . . . .
C4A C 1.1273(4) 0.4336(7) 0.4022(2) 0.043(3) Uani 1 1 d . . . . .
H4A H 1.1161 0.4799 0.3848 0.051 Uiso 1 1 calc R . . . .
C5A C 1.1619(3) 0.3481(7) 0.4038(2) 0.037(2) Uani 1 1 d . U . . .
H5A H 1.1795 0.3263 0.3880 0.045 Uiso 1 1 calc R . . . .
C6A C 0.7074(4) 0.1626(7) 0.2695(2) 0.038(2) Uani 1 1 d . U . . .
H6A H 0.7179 0.1528 0.2504 0.045 Uiso 1 1 calc R . . . .
C7A C 0.7073(3) 0.2571(7) 0.2849(2) 0.036(2) Uani 1 1 d . U . . .
H7A H 0.7172 0.3239 0.2781 0.044 Uiso 1 1 calc R . . . .
C8A C 0.6902(3) 0.2382(6) 0.3120(2) 0.033(3) Uani 1 1 d . . . . .
H8A H 0.6868 0.2897 0.3270 0.040 Uiso 1 1 calc R . . . .
C9A C 0.6788(3) 0.1288(6) 0.31339(19) 0.026(2) Uani 1 1 d . U . . .
H9A H 0.6664 0.0935 0.3294 0.031 Uiso 1 1 calc R . . . .
C10A C 0.6893(3) 0.0835(6) 0.2867(2) 0.036(3) Uani 1 1 d . . . . .
H10A H 0.6850 0.0109 0.2812 0.043 Uiso 1 1 calc R . . . .
C11A C 0.9585(6) 0.3478(12) 0.4636(4) 0.041(4) Uiso 0.7 1 d . . P G 2
H11C H 0.9691 0.3913 0.4829 0.050 Uiso 0.7 1 calc R . P G 2
H11D H 0.9316 0.3884 0.4475 0.050 Uiso 0.7 1 calc R . P G 2
C11C C 0.9781(13) 0.292(2) 0.4661(7) 0.028(7) Uiso 0.3 1 d . . P G 1
H11E H 1.0090 0.2577 0.4815 0.034 Uiso 0.3 1 calc R . P G 1
H11F H 0.9532 0.2381 0.4539 0.034 Uiso 0.3 1 calc R . P G 1
C12A C 0.9335(6) 0.2503(10) 0.4702(3) 0.049(4) Uiso 0.7 1 d . . P G 2
H12D H 0.9232 0.2075 0.4511 0.073 Uiso 0.7 1 calc GR . P G 2
H12E H 0.9003 0.2661 0.4775 0.073 Uiso 0.7 1 calc GR . P G 2
H12F H 0.9601 0.2112 0.4865 0.073 Uiso 0.7 1 calc GR . P G 2
C12C C 0.9463(14) 0.373(2) 0.4820(8) 0.047(9) Uiso 0.3 1 d . . P G 1
H12G H 0.9631 0.3739 0.5046 0.070 Uiso 0.3 1 calc GR . P G 1
H12H H 0.9073 0.3511 0.4781 0.070 Uiso 0.3 1 calc GR . P G 1
H12I H 0.9484 0.4432 0.4733 0.070 Uiso 0.3 1 calc GR . P G 1
C13A C 0.9693(4) 0.4857(7) 0.3786(3) 0.067(4) Uani 1 1 d D . . H 1
H13C H 0.9476 0.4325 0.3641 0.080 Uiso 1 1 calc R . . H 1
H13D H 1.0037 0.4993 0.3718 0.080 Uiso 1 1 calc R . . H 1
C14A C 0.9352(4) 0.5898(7) 0.3747(2) 0.041(3) Uani 1 1 d D . . H 1
H14D H 0.9009 0.5781 0.3813 0.062 Uiso 1 1 calc GR . . H 1
H14E H 0.9260 0.6117 0.3527 0.062 Uiso 1 1 calc GR . . H 1
H14F H 0.9571 0.6452 0.3877 0.062 Uiso 1 1 calc GR . . H 1
C15A C 1.0314(5) 0.3766(8) 0.3071(3) 0.027(3) Uiso 0.73 1 d . . P J 1
H15E H 0.9976 0.3324 0.3008 0.033 Uiso 0.73 1 calc R . P J 1
H15F H 1.0587 0.3488 0.2962 0.033 Uiso 0.73 1 calc R . P J 1
C15C C 1.0163(11) 0.417(2) 0.3243(6) 0.016(6) Uiso 0.27 1 d . . P J 2
H15G H 1.0056 0.4664 0.3392 0.019 Uiso 0.27 1 calc R . P J 2
H15H H 0.9848 0.3680 0.3173 0.019 Uiso 0.27 1 calc R . P J 2
C16A C 1.0177(5) 0.4809(8) 0.2969(2) 0.066(4) Uani 1 1 d . . . . .
H16G H 0.9877 0.5067 0.3057 0.099 Uiso 0.73 1 calc GR . P J 1
H16H H 1.0055 0.4822 0.2739 0.099 Uiso 0.73 1 calc GR . P J 1
H16I H 1.0503 0.5263 0.3039 0.099 Uiso 0.73 1 calc GR . P J 1
H16J H 1.0549 0.5106 0.2995 0.099 Uiso 0.27 1 calc GR . P J 2
H16K H 0.9906 0.5384 0.2947 0.099 Uiso 0.27 1 calc GR . P J 2
H16L H 1.0084 0.4364 0.2781 0.099 Uiso 0.27 1 calc GR . P J 2
C17C C 1.0901(9) 0.1080(17) 0.3236(5) 0.017(5) Uiso 0.4 1 d . . P K 2
H17C H 1.0695 0.0521 0.3316 0.021 Uiso 0.4 1 calc R . P K 2
H17D H 1.0654 0.1353 0.3039 0.021 Uiso 0.4 1 calc R . P K 2
C17A C 1.0936(6) 0.0962(12) 0.3351(4) 0.024(4) Uiso 0.6 1 d . . P K 1
H17E H 1.0636 0.0969 0.3155 0.029 Uiso 0.6 1 calc R . P K 1
H17F H 1.0820 0.0493 0.3503 0.029 Uiso 0.6 1 calc R . P K 1
C18C C 1.1369(16) 0.062(3) 0.3164(9) 0.027(10) Uiso 0.25 1 d . . P K 2
H18D H 1.1567 0.1151 0.3073 0.041 Uiso 0.25 1 calc GR . P K 2
H18E H 1.1248 0.0042 0.3013 0.041 Uiso 0.25 1 calc GR . P K 2
H18F H 1.1616 0.0333 0.3356 0.041 Uiso 0.25 1 calc GR . P K 2
C18A C 1.1470(6) 0.0546(12) 0.3285(3) 0.040(4) Uiso 0.75 1 d . . P K 1
H18G H 1.1599 0.1041 0.3148 0.060 Uiso 0.75 1 calc GR . P K 1
H18H H 1.1399 -0.0145 0.3182 0.060 Uiso 0.75 1 calc GR . P K 1
H18I H 1.1755 0.0472 0.3483 0.060 Uiso 0.75 1 calc GR . P K 1
C19A C 1.1302(4) -0.0402(7) 0.4115(3) 0.045(3) Uani 1 1 d . . . . .
H19C H 1.1058 -0.0668 0.3917 0.054 Uiso 1 1 calc R . . . .
H19D H 1.1167 -0.0690 0.4291 0.054 Uiso 1 1 calc R . . . .
C20A C 1.1876(4) -0.0750(7) 0.4143(3) 0.058(3) Uani 1 1 d . . . . .
H20D H 1.1988 -0.0555 0.3952 0.086 Uiso 1 1 calc GR . . . .
H20E H 1.1898 -0.1519 0.4169 0.086 Uiso 1 1 calc GR . . . .
H20F H 1.2123 -0.0410 0.4325 0.086 Uiso 1 1 calc GR . . . .
C21A C 1.0630(4) 0.0934(8) 0.4768(2) 0.051(3) Uani 1 1 d D . . . .
H21C H 1.0247 0.0830 0.4639 0.061 Uiso 0.7 1 calc R . P I 1
H21D H 1.0635 0.1584 0.4894 0.061 Uiso 0.7 1 calc R . P I 1
H21E H 1.0245 0.0752 0.4655 0.061 Uiso 0.3 1 calc R . P I 2
H21F H 1.0612 0.1379 0.4950 0.061 Uiso 0.3 1 calc R . P I 2
C22A C 1.0790(7) 0.0016(10) 0.4984(4) 0.048(5) Uiso 0.7 1 d D . P I 1
H22G H 1.0817 -0.0619 0.4861 0.072 Uiso 0.7 1 calc GR . P I 1
H22H H 1.0508 -0.0092 0.5101 0.072 Uiso 0.7 1 calc GR . P I 1
H22I H 1.1149 0.0155 0.5131 0.072 Uiso 0.7 1 calc GR . P I 1
C22C C 1.0944(17) -0.008(2) 0.4888(11) 0.070(15) Uiso 0.3 1 d D . P I 2
H22J H 1.1042 -0.0448 0.4713 0.105 Uiso 0.3 1 calc GR . P I 2
H22K H 1.0708 -0.0541 0.4979 0.105 Uiso 0.3 1 calc GR . P I 2
H22L H 1.1283 0.0091 0.5048 0.105 Uiso 0.3 1 calc GR . P I 2
C31A C 0.8151(4) 0.3383(6) 0.40084(19) 0.037(2) Uani 1 1 d . U . . .
H31C H 0.8559 0.3400 0.4042 0.045 Uiso 1 1 calc R . . . .
H31D H 0.8060 0.2923 0.4170 0.045 Uiso 1 1 calc R . . . .
C32A C 0.7933(4) 0.4481(7) 0.4030(2) 0.041(3) Uani 1 1 d . . . . .
H32D H 0.7952 0.4885 0.3844 0.061 Uiso 1 1 calc GR . . . .
H32E H 0.8157 0.4831 0.4218 0.061 Uiso 1 1 calc GR . . . .
H32F H 0.7546 0.4442 0.4043 0.061 Uiso 1 1 calc GR . . . .
C33A C 0.7629(3) 0.0391(7) 0.40202(18) 0.031(2) Uani 1 1 d . . . . .
H33E H 0.7917 -0.0049 0.3963 0.037 Uiso 1 1 calc R . . . .
H33F H 0.7291 -0.0044 0.3995 0.037 Uiso 1 1 calc R . . . .
C34A C 0.7826(4) 0.0727(7) 0.43519(19) 0.045(3) Uani 1 1 d . . . . .
H34G H 0.8187 0.1076 0.4384 0.067 Uiso 1 1 calc GR . . . .
H34H H 0.7863 0.0106 0.4489 0.067 Uiso 1 1 calc GR . . . .
H34I H 0.7558 0.1220 0.4403 0.067 Uiso 1 1 calc GR . . . .
C35A C 0.8088(3) -0.1737(5) 0.34809(18) 0.0204(18) Uani 1 1 d . U . . .
H35E H 0.8442 -0.1592 0.3638 0.024 Uiso 1 1 calc R . . . .
H35F H 0.8172 -0.2106 0.3300 0.024 Uiso 1 1 calc R . . . .
C36A C 0.7718(3) -0.2411(5) 0.36236(19) 0.0217(19) Uani 1 1 d . . . . .
H36G H 0.7638 -0.2039 0.3802 0.033 Uiso 1 1 calc GR . . . .
H36H H 0.7906 -0.3080 0.3695 0.033 Uiso 1 1 calc GR . . . .
H36I H 0.7370 -0.2553 0.3466 0.033 Uiso 1 1 calc GR . . . .
C37A C 0.8114(3) -0.0426(6) 0.25814(18) 0.025(2) Uani 1 1 d . . . . .
H37E H 0.8525 -0.0440 0.2642 0.030 Uiso 1 1 calc R . . . .
H37F H 0.7994 0.0288 0.2501 0.030 Uiso 1 1 calc R . . . .
C38A C 0.7901(3) -0.1234(6) 0.23313(17) 0.026(2) Uani 1 1 d . . . . .
H38G H 0.8035 -0.1935 0.2409 0.039 Uiso 1 1 calc GR . . . .
H38H H 0.8034 -0.1065 0.2146 0.039 Uiso 1 1 calc GR . . . .
H38I H 0.7494 -0.1228 0.2275 0.039 Uiso 1 1 calc GR . . . .
C39A C 0.8950(3) 0.2270(7) 0.2647(2) 0.031(2) Uani 1 1 d . . . . .
H39E H 0.9125 0.2859 0.2785 0.038 Uiso 1 1 calc R . . . .
H39F H 0.8857 0.2526 0.2428 0.038 Uiso 1 1 calc R . . . .
C40A C 0.9345(4) 0.1385(8) 0.2681(2) 0.055(3) Uani 1 1 d . . . . .
H40G H 0.9540 0.1301 0.2902 0.082 Uiso 1 1 calc GR . . . .
H40H H 0.9614 0.1531 0.2558 0.082 Uiso 1 1 calc GR . . . .
H40I H 0.9143 0.0734 0.2605 0.082 Uiso 1 1 calc GR . . . .
C41A C 0.8448(3) 0.4418(6) 0.3162(2) 0.039(3) Uani 1 1 d D . . . .
H41C H 0.8772 0.4650 0.3088 0.047 Uiso 0.58 1 calc R . P L 1
H41D H 0.8587 0.4183 0.3382 0.047 Uiso 0.58 1 calc R . P L 1
H41E H 0.8688 0.4826 0.3057 0.047 Uiso 0.42 1 calc R . P M 2
H41F H 0.8666 0.4197 0.3373 0.047 Uiso 0.42 1 calc R . P M 2
C42A C 0.8075(7) 0.5343(12) 0.3156(5) 0.039(5) Uiso 0.58 1 d D . P N 1
H42D H 0.7949 0.5609 0.2941 0.059 Uiso 0.58 1 calc GR . P N 1
H42E H 0.8278 0.5902 0.3292 0.059 Uiso 0.58 1 calc GR . P N 1
H42F H 0.7753 0.5128 0.3231 0.059 Uiso 0.58 1 calc GR . P N 1
C42C C 0.7927(9) 0.505(2) 0.3180(7) 0.047(8) Uiso 0.42 1 d D . P N 2
H42G H 0.7718 0.5239 0.2968 0.071 Uiso 0.42 1 calc GR . P N 2
H42H H 0.8039 0.5688 0.3304 0.071 Uiso 0.42 1 calc GR . P N 2
H42I H 0.7694 0.4610 0.3279 0.071 Uiso 0.42 1 calc GR . P N 2
C51A C 1.0237(3) -0.2069(6) 0.32426(18) 0.0212(19) Uani 1 1 d . . . . .
C52A C 1.0549(3) -0.2417(6) 0.3533(2) 0.033(2) Uani 1 1 d . . . . .
H52A H 1.0397 -0.2410 0.3711 0.040 Uiso 1 1 calc R . . . .
C53A C 1.1083(4) -0.2773(7) 0.3559(3) 0.044(3) Uani 1 1 d . . . . .
H53A H 1.1301 -0.3021 0.3755 0.053 Uiso 1 1 calc R . . . .
C54A C 1.1298(4) -0.2767(7) 0.3304(3) 0.048(3) Uani 1 1 d . . . . .
H54A H 1.1672 -0.2979 0.3325 0.057 Uiso 1 1 calc R . . . .
C55A C 1.0978(4) -0.2456(7) 0.3015(2) 0.042(3) Uani 1 1 d . . . . .
H55A H 1.1128 -0.2491 0.2837 0.050 Uiso 1 1 calc R . . . .
C56A C 1.0438(4) -0.2091(6) 0.2981(2) 0.034(2) Uani 1 1 d . . . . .
H56A H 1.0218 -0.1866 0.2783 0.041 Uiso 1 1 calc R . . . .
C61A C 0.9242(3) -0.2133(6) 0.43796(16) 0.0176(18) Uani 1 1 d . . . . .
C62A C 0.8739(3) -0.1676(6) 0.43685(18) 0.026(2) Uani 1 1 d . . . . .
H62A H 0.8649 -0.1009 0.4270 0.031 Uiso 1 1 calc R . . . .
C63A C 0.8367(4) -0.2180(7) 0.4500(2) 0.036(2) Uani 1 1 d . . . . .
H63A H 0.8019 -0.1856 0.4492 0.043 Uiso 1 1 calc R . . . .
C64A C 0.8484(3) -0.3135(7) 0.46411(18) 0.028(2) Uani 1 1 d . . . . .
H64A H 0.8223 -0.3473 0.4733 0.034 Uiso 1 1 calc R . . . .
C65A C 0.8979(4) -0.3603(7) 0.4651(2) 0.041(3) Uani 1 1 d . . . . .
H65A H 0.9059 -0.4277 0.4746 0.049 Uiso 1 1 calc R . . . .
C66A C 0.9378(4) -0.3098(6) 0.45207(19) 0.032(2) Uani 1 1 d . . . . .
H66A H 0.9727 -0.3417 0.4531 0.038 Uiso 1 1 calc R . . . .
C1S C 0.3031(5) 0.1759(8) 0.5035(3) 0.072(4) Uani 1 1 d . . . . .
H1SA H 0.3188 0.1682 0.5263 0.086 Uiso 1 1 calc R . . . .
H1SB H 0.3312 0.1495 0.4929 0.086 Uiso 1 1 calc R . . . .
Cl1S Cl 0.24537(12) 0.0967(2) 0.49269(7) 0.0634(8) Uani 1 1 d . . . . .
Cl2S Cl 0.29275(12) 0.3071(2) 0.49517(7) 0.0643(9) Uani 1 1 d . . . . .
C2S C 0.8142(6) 0.3376(9) 0.5145(4) 0.078(5) Uiso 0.8 1 d D . P O 1
H2SA H 0.8083 0.3691 0.5340 0.094 Uiso 0.8 1 calc R . P O 1
H2SB H 0.8540 0.3190 0.5186 0.094 Uiso 0.8 1 calc R . P O 1
Cl3S Cl 0.77598(16) 0.2228(3) 0.50691(7) 0.0903(13) Uani 1 1 d D . . . .
Cl4S Cl 0.8008(3) 0.4255(5) 0.48761(14) 0.0606(16) Uiso 0.5 1 d D . P O 1
Cl5S Cl 0.7725(3) 0.4489(5) 0.49478(16) 0.0758(19) Uiso 0.5 1 d D . P O 2
C2SA C 0.8071(19) 0.3282(17) 0.4932(16) 0.10(2) Uiso 0.2 1 d D . P O 2
H2SC H 0.8079 0.3142 0.4712 0.116 Uiso 0.2 1 calc R . P O 2
H2SD H 0.8460 0.3345 0.5058 0.116 Uiso 0.2 1 calc R . P O 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O7 2.446(4) . ?
Ce1 O8 2.360(5) . ?
Ce1 O9 2.373(4) . ?
Ce1 O10 2.263(5) . ?
Ce1 O17 2.345(5) . ?
Ce1 O18 2.356(4) . ?
Ce1 O19 2.412(4) . ?
Ce1 O20 2.202(5) . ?
I1 Cl1 2.8190(18) . ?
I1 O10 1.917(4) . ?
I1 C51 2.125(7) . ?
I2 Cl2 2.720(2) . ?
I2 O20 1.950(4) . ?
I2 C61 2.109(8) . ?
Co1 P1 2.152(2) . ?
Co1 P2 2.167(2) . ?
Co1 P3 2.166(2) . ?
Co1 C1 2.076(8) . ?
Co1 C2 2.065(7) . ?
Co1 C3 2.076(7) . ?
Co1 C4 2.085(7) . ?
Co1 C5 2.084(8) . ?
Co2 P4 2.157(2) . ?
Co2 P5 2.169(2) . ?
Co2 P6 2.153(2) . ?
Co2 C6 2.070(9) . ?
Co2 C7 2.081(8) . ?
Co2 C8 2.095(8) . ?
Co2 C9 2.077(7) . ?
Co2 C10 2.068(7) . ?
P1 O1 1.608(5) . ?
P1 O2 1.600(5) . ?
P1 O7 1.520(5) . ?
P2 O3 1.597(6) . ?
P2 O4 1.595(5) . ?
P2 O8 1.510(4) . ?
P3 O5 1.598(5) . ?
P3 O6 1.611(6) . ?
P3 O9 1.512(4) . ?
P4 O11 1.593(6) . ?
P4 O12 1.584(5) . ?
P4 O17 1.519(5) . ?
P5 O13 1.594(5) . ?
P5 O14 1.585(6) . ?
P5 O18 1.519(5) . ?
P6 O15B 1.490(12) . ?
P6 O15 1.727(10) . ?
P6 O16 1.592(6) . ?
P6 O19 1.528(5) . ?
O1 C11 1.453(10) . ?
O2 C13 1.468(8) . ?
O3 C15 1.378(13) . ?
O3 C15B 1.50(2) . ?
O4 C17 1.414(9) . ?
O5 C19 1.393(8) . ?
O6 C21 1.450(10) . ?
O11 C31 1.375(10) . ?
O12 C33 1.346(12) . ?
O12 C33B 1.49(2) . ?
O13 C35B 1.19(2) . ?
O13 C35 1.473(15) . ?
O14 C37B 1.33(2) . ?
O14 C37 1.530(14) . ?
O15B C39B 1.40(2) . ?
O15 C39 1.452(17) . ?
O16 C41 1.382(9) . ?
C1 C2 1.381(13) . ?
C1 C5 1.416(10) . ?
C2 C3 1.389(12) . ?
C3 C4 1.372(11) . ?
C4 C5 1.386(11) . ?
C6 C7 1.440(12) . ?
C6 C10 1.393(12) . ?
C7 C8 1.391(13) . ?
C8 C9 1.420(11) . ?
C9 C10 1.393(12) . ?
C11 C12 1.492(10) . ?
C13 C14 1.512(11) . ?
C15 C16 1.504(9) . ?
C15B C16B 1.509(10) . ?
C17 C18 1.483(11) . ?
C19 C20 1.487(12) . ?
C21 C22 1.505(10) . ?
C21 C22B 1.441(17) . ?
C31 C32 1.466(13) . ?
C33 C34 1.52(2) . ?
C33B C34B 1.548(18) . ?
C35B C36B 1.526(17) . ?
C35 C36 1.497(14) . ?
C37B C38B 1.519(19) . ?
C37 C38 1.487(16) . ?
C39 C40 1.518(12) . ?
C39B C40B 1.514(13) . ?
C41 C42 1.502(12) . ?
C51 C52 1.372(9) . ?
C51 C56 1.379(10) . ?
C52 C53 1.383(12) . ?
C53 C54 1.379(11) . ?
C54 C55 1.372(10) . ?
C55 C56 1.402(11) . ?
C61 C62 1.375(12) . ?
C61 C66 1.383(10) . ?
C62 C63 1.381(12) . ?
C63 C64 1.374(12) . ?
C64 C65 1.366(14) . ?
C65 C66 1.405(12) . ?
Ce1A I2A 3.6538(6) . ?
Ce1A O7A 2.340(4) . ?
Ce1A O8A 2.352(5) . ?
Ce1A O9A 2.426(4) . ?
Ce1A O10A 2.191(5) . ?
Ce1A O17A 2.372(5) . ?
Ce1A O18A 2.450(4) . ?
Ce1A O19A 2.370(4) . ?
Ce1A O20A 2.258(5) . ?
I1A Cl1A 2.7089(19) . ?
I1A O10A 1.956(4) . ?
I1A C51A 2.100(8) . ?
I2A Cl2A 2.7921(19) . ?
I2A O20A 1.912(4) . ?
I2A C61A 2.124(8) . ?
Co1A P1A 2.170(2) . ?
Co1A P2A 2.166(2) . ?
Co1A P3A 2.154(2) . ?
Co1A C1A 2.055(7) . ?
Co1A C2A 2.051(7) . ?
Co1A C3A 2.078(7) . ?
Co1A C4A 2.068(9) . ?
Co1A C5A 2.081(9) . ?
Co2A P4A 2.163(2) . ?
Co2A P5A 2.154(2) . ?
Co2A P6A 2.167(2) . ?
Co2A C6A 2.071(7) . ?
Co2A C7A 2.085(7) . ?
Co2A C8A 2.082(8) . ?
Co2A C9A 2.092(8) . ?
Co2A C10A 2.081(7) . ?
P1A O1C 1.499(18) . ?
P1A O1A 1.661(8) . ?
P1A O2A 1.562(6) . ?
P1A O7A 1.503(5) . ?
P2A O3A 1.601(6) . ?
P2A O4A 1.575(6) . ?
P2A O8A 1.510(5) . ?
P3A O5A 1.588(7) . ?
P3A O6A 1.582(8) . ?
P3A O6C 1.69(2) . ?
P3A O9A 1.513(5) . ?
P4A O11A 1.602(5) . ?
P4A O12A 1.594(6) . ?
P4A O17A 1.507(5) . ?
P5A O13A 1.604(5) . ?
P5A O14A 1.600(5) . ?
P5A O18A 1.518(5) . ?
P6A O15A 1.606(6) . ?
P6A O16A 1.599(5) . ?
P6A O19A 1.516(4) . ?
O1C C11C 1.51(4) . ?
O1A C11A 1.504(18) . ?
O2A C13A 1.282(11) . ?
O3A C15A 1.405(11) . ?
O3A C15C 1.19(2) . ?
O4A C17C 1.50(2) . ?
O4A C17A 1.368(15) . ?
O5A C19A 1.429(9) . ?
O6A C21A 1.459(14) . ?
O6C C21A 1.23(2) . ?
O11A C31A 1.454(8) . ?
O12A C33A 1.416(9) . ?
O13A C35A 1.460(8) . ?
O14A C37A 1.436(9) . ?
O15A C39A 1.461(10) . ?
O16A C41A 1.397(8) . ?
C1A C2A 1.389(13) . ?
C1A C5A 1.381(12) . ?
C2A C3A 1.393(12) . ?
C3A C4A 1.382(14) . ?
C4A C5A 1.375(13) . ?
C6A C7A 1.377(12) . ?
C6A C10A 1.399(12) . ?
C7A C8A 1.384(13) . ?
C8A C9A 1.419(11) . ?
C9A C10A 1.390(12) . ?
C11A C12A 1.443(19) . ?
C11C C12C 1.56(5) . ?
C13A C14A 1.554(9) . ?
C15A C16A 1.409(13) . ?
C15C C16A 1.46(3) . ?
C17C C18C 1.41(4) . ?
C17A C18A 1.53(2) . ?
C19A C20A 1.470(12) . ?
C21A C22A 1.490(11) . ?
C21A C22C 1.528(14) . ?
C31A C32A 1.505(11) . ?
C33A C34A 1.482(10) . ?
C35A C36A 1.504(10) . ?
C37A C38A 1.499(9) . ?
C39A C40A 1.473(12) . ?
C41A C42A 1.490(12) . ?
C41A C42C 1.538(17) . ?
C51A C52A 1.393(10) . ?
C51A C56A 1.369(12) . ?
C52A C53A 1.382(12) . ?
C53A C54A 1.364(15) . ?
C54A C55A 1.377(12) . ?
C55A C56A 1.394(12) . ?
C61A C62A 1.370(11) . ?
C61A C66A 1.374(10) . ?
C62A C63A 1.369(12) . ?
C63A C64A 1.358(11) . ?
C64A C65A 1.357(12) . ?
C65A C66A 1.417(12) . ?
C1S Cl1S 1.718(10) . ?
C1S Cl2S 1.707(10) . ?
C2S Cl3S 1.724(12) . ?
C2S Cl4S 1.600(12) . ?
Cl3S C2SA 1.73(2) . ?
Cl5S C2SA 1.76(2) . ?

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
O8 Ce1 O7 74.14(16) . . ?
O8 Ce1 O9 71.89(17) . . ?
O8 Ce1 O19 126.48(17) . . ?
O9 Ce1 O7 72.64(14) . . ?
O9 Ce1 O19 141.21(16) . . ?
O10 Ce1 O7 86.50(15) . . ?
O10 Ce1 O8 72.37(16) . . ?
O10 Ce1 O9 142.32(17) . . ?
O10 Ce1 O17 146.98(15) . . ?
O10 Ce1 O18 102.48(17) . . ?
O10 Ce1 O19 72.44(16) . . ?
O17 Ce1 O7 113.33(16) . . ?
O17 Ce1 O8 136.81(15) . . ?
O17 Ce1 O9 70.63(17) . . ?
O17 Ce1 O18 76.08(17) . . ?
O17 Ce1 O19 75.91(16) . . ?
O18 Ce1 O7 146.21(15) . . ?
O18 Ce1 O8 77.71(16) . . ?
O18 Ce1 O9 81.18(15) . . ?
O18 Ce1 O19 72.11(16) . . ?
O19 Ce1 O7 140.84(15) . . ?
O20 Ce1 O7 70.50(16) . . ?
O20 Ce1 O8 137.84(16) . . ?
O20 Ce1 O9 116.87(18) . . ?
O20 Ce1 O10 83.17(18) . . ?
O20 Ce1 O17 79.50(18) . . ?
O20 Ce1 O18 142.32(17) . . ?
O20 Ce1 O19 74.41(17) . . ?
O10 I1 Cl1 175.90(15) . . ?
O10 I1 C51 92.4(2) . . ?
C51 I1 Cl1 89.31(19) . . ?
O20 I2 Cl2 177.57(15) . . ?
O20 I2 C61 91.5(2) . . ?
C61 I2 Cl2 86.1(2) . . ?
P1 Co1 P2 90.15(7) . . ?
P1 Co1 P3 90.75(8) . . ?
P3 Co1 P2 89.74(8) . . ?
C1 Co1 P1 152.6(2) . . ?
C1 Co1 P2 93.6(2) . . ?
C1 Co1 P3 116.4(2) . . ?
C1 Co1 C3 65.7(3) . . ?
C1 Co1 C4 65.9(3) . . ?
C1 Co1 C5 39.8(3) . . ?
C2 Co1 P1 144.1(3) . . ?
C2 Co1 P2 125.7(3) . . ?
C2 Co1 P3 92.1(3) . . ?
C2 Co1 C1 39.0(3) . . ?
C2 Co1 C3 39.2(3) . . ?
C2 Co1 C4 65.2(3) . . ?
C2 Co1 C5 65.6(3) . . ?
C3 Co1 P1 105.7(3) . . ?
C3 Co1 P2 158.6(3) . . ?
C3 Co1 P3 104.0(3) . . ?
C3 Co1 C4 38.5(3) . . ?
C3 Co1 C5 65.1(3) . . ?
C4 Co1 P1 91.0(2) . . ?
C4 Co1 P2 129.4(3) . . ?
C4 Co1 P3 140.8(3) . . ?
C5 Co1 P1 112.8(2) . . ?
C5 Co1 P2 95.8(2) . . ?
C5 Co1 P3 155.7(2) . . ?
C5 Co1 C4 38.8(3) . . ?
P4 Co2 P5 92.19(8) . . ?
P6 Co2 P4 90.64(8) . . ?
P6 Co2 P5 91.18(9) . . ?
C6 Co2 P4 92.8(3) . . ?
C6 Co2 P5 153.6(3) . . ?
C6 Co2 P6 114.7(3) . . ?
C6 Co2 C7 40.6(3) . . ?
C6 Co2 C8 66.6(4) . . ?
C6 Co2 C9 66.6(4) . . ?
C7 Co2 P4 96.2(3) . . ?
C7 Co2 P5 113.0(3) . . ?
C7 Co2 P6 154.5(3) . . ?
C7 Co2 C8 38.9(3) . . ?
C8 Co2 P4 130.4(3) . . ?
C8 Co2 P5 90.7(3) . . ?
C8 Co2 P6 138.8(3) . . ?
C9 Co2 P4 159.1(3) . . ?
C9 Co2 P5 105.0(3) . . ?
C9 Co2 P6 100.6(2) . . ?
C9 Co2 C7 66.4(3) . . ?
C9 Co2 C8 39.8(3) . . ?
C10 Co2 P4 124.4(3) . . ?
C10 Co2 P5 143.4(3) . . ?
C10 Co2 P6 89.4(2) . . ?
C10 Co2 C6 39.3(3) . . ?
C10 Co2 C7 66.5(3) . . ?
C10 Co2 C8 66.0(3) . . ?
C10 Co2 C9 39.3(3) . . ?
O1 P1 Co1 114.30(19) . . ?
O2 P1 Co1 108.2(2) . . ?
O2 P1 O1 97.9(3) . . ?
O7 P1 Co1 116.82(18) . . ?
O7 P1 O1 108.4(3) . . ?
O7 P1 O2 109.4(3) . . ?
O3 P2 Co1 109.74(18) . . ?
O4 P2 Co1 107.1(2) . . ?
O4 P2 O3 102.2(3) . . ?
O8 P2 Co1 119.6(2) . . ?
O8 P2 O3 107.7(3) . . ?
O8 P2 O4 109.2(3) . . ?
O5 P3 Co1 108.8(2) . . ?
O5 P3 O6 102.6(3) . . ?
O6 P3 Co1 109.1(2) . . ?
O9 P3 Co1 119.0(2) . . ?
O9 P3 O5 107.7(3) . . ?
O9 P3 O6 108.4(3) . . ?
O11 P4 Co2 110.0(2) . . ?
O12 P4 Co2 111.0(2) . . ?
O12 P4 O11 99.1(4) . . ?
O17 P4 Co2 117.3(2) . . ?
O17 P4 O11 109.0(3) . . ?
O17 P4 O12 108.7(3) . . ?
O13 P5 Co2 109.4(3) . . ?
O14 P5 Co2 109.1(2) . . ?
O14 P5 O13 101.4(3) . . ?
O18 P5 Co2 120.6(2) . . ?
O18 P5 O13 107.0(3) . . ?
O18 P5 O14 107.7(3) . . ?
O15B P6 Co2 119.5(5) . . ?
O15B P6 O16 88.1(6) . . ?
O15B P6 O19 107.3(5) . . ?
O15 P6 Co2 98.3(3) . . ?
O16 P6 Co2 109.9(2) . . ?
O16 P6 O15 109.9(4) . . ?
O19 P6 Co2 119.01(19) . . ?
O19 P6 O15 110.8(4) . . ?
O19 P6 O16 108.5(3) . . ?
C11 O1 P1 123.8(4) . . ?
C13 O2 P1 118.3(5) . . ?
C15 O3 P2 125.6(7) . . ?
C15B O3 P2 120.6(7) . . ?
C17 O4 P2 121.7(5) . . ?
C19 O5 P3 126.7(5) . . ?
C21 O6 P3 119.3(5) . . ?
P1 O7 Ce1 138.2(3) . . ?
P2 O8 Ce1 140.0(3) . . ?
P3 O9 Ce1 138.0(3) . . ?
I1 O10 Ce1 122.1(2) . . ?
C31 O11 P4 124.4(6) . . ?
C33 O12 P4 124.0(7) . . ?
C35B O13 P5 139.7(10) . . ?
C35 O13 P5 124.5(7) . . ?
C37B O14 P5 123.4(9) . . ?
C37 O14 P5 122.9(6) . . ?
C39B O15B P6 118.9(10) . . ?
C39 O15 P6 116.5(8) . . ?
C41 O16 P6 123.7(5) . . ?
P4 O17 Ce1 140.9(3) . . ?
P5 O18 Ce1 136.8(3) . . ?
P6 O19 Ce1 139.2(3) . . ?
I2 O20 Ce1 129.3(2) . . ?
C2 C1 Co1 70.1(5) . . ?
C2 C1 C5 106.8(8) . . ?
C5 C1 Co1 70.4(4) . . ?
C1 C2 Co1 71.0(4) . . ?
C1 C2 C3 108.8(8) . . ?
C3 C2 Co1 70.8(4) . . ?
C2 C3 Co1 70.0(4) . . ?
C4 C3 Co1 71.1(4) . . ?
C4 C3 C2 108.2(9) . . ?
C3 C4 Co1 70.4(4) . . ?
C3 C4 C5 108.6(7) . . ?
C5 C4 Co1 70.6(4) . . ?
C1 C5 Co1 69.8(5) . . ?
C4 C5 Co1 70.6(5) . . ?
C4 C5 C1 107.7(8) . . ?
C7 C6 Co2 70.1(5) . . ?
C10 C6 Co2 70.3(5) . . ?
C10 C6 C7 106.9(9) . . ?
C6 C7 Co2 69.3(5) . . ?
C8 C7 Co2 71.1(5) . . ?
C8 C7 C6 107.8(8) . . ?
C7 C8 Co2 70.0(5) . . ?
C7 C8 C9 108.3(9) . . ?
C9 C8 Co2 69.4(4) . . ?
C8 C9 Co2 70.8(4) . . ?
C10 C9 Co2 70.0(4) . . ?
C10 C9 C8 107.5(8) . . ?
C6 C10 Co2 70.4(4) . . ?
C9 C10 Co2 70.7(4) . . ?
C9 C10 C6 109.6(8) . . ?
O1 C11 C12 108.4(6) . . ?
O2 C13 C14 106.7(6) . . ?
O3 C15 C16 111.9(13) . . ?
O3 C15B C16B 110.6(15) . . ?
O4 C17 C18 111.3(7) . . ?
O5 C19 C20 108.7(7) . . ?
C22B C21 O6 116.0(13) . . ?
O11 C31 C32 112.1(8) . . ?
O12 C33 C34 109.5(13) . . ?
O12 C33B C34B 107.4(16) . . ?
O13 C35B C36B 116.3(18) . . ?
O13 C35 C36 109.4(12) . . ?
O14 C37B C38B 107.0(19) . . ?
C38 C37 O14 109.9(10) . . ?
O15 C39 C40 107.2(11) . . ?
O15B C39B C40B 110.9(17) . . ?
O16 C41 C42 109.1(7) . . ?
C52 C51 I1 122.4(6) . . ?
C52 C51 C56 121.0(8) . . ?
C56 C51 I1 116.3(5) . . ?
C51 C52 C53 118.9(7) . . ?
C54 C53 C52 121.3(7) . . ?
C55 C54 C53 119.5(9) . . ?
C54 C55 C56 120.0(8) . . ?
C51 C56 C55 119.3(7) . . ?
C62 C61 I2 119.9(6) . . ?
C62 C61 C66 122.1(8) . . ?
C66 C61 I2 117.9(7) . . ?
C61 C62 C63 118.6(8) . . ?
C64 C63 C62 120.6(10) . . ?
C65 C64 C63 120.5(9) . . ?
C64 C65 C66 120.3(9) . . ?
C61 C66 C65 117.8(9) . . ?
O7A Ce1A I2A 108.78(11) . . ?
O7A Ce1A O8A 75.18(18) . . ?
O7A Ce1A O9A 72.25(15) . . ?
O7A Ce1A O17A 77.79(17) . . ?
O7A Ce1A O18A 145.41(15) . . ?
O7A Ce1A O19A 81.07(15) . . ?
O8A Ce1A I2A 120.79(10) . . ?
O8A Ce1A O9A 75.62(15) . . ?
O8A Ce1A O17A 137.97(16) . . ?
O8A Ce1A O18A 115.10(15) . . ?
O8A Ce1A O19A 71.56(16) . . ?
O9A Ce1A I2A 52.69(11) . . ?
O9A Ce1A O18A 141.19(15) . . ?
O10A Ce1A I2A 63.28(13) . . ?
O10A Ce1A O7A 142.67(17) . . ?
O10A Ce1A O8A 78.98(18) . . ?
O10A Ce1A O9A 75.56(16) . . ?
O10A Ce1A O17A 137.75(16) . . ?
O10A Ce1A O18A 70.74(16) . . ?
O10A Ce1A O19A 115.51(17) . . ?
O10A Ce1A O20A 83.19(19) . . ?
O17A Ce1A I2A 98.10(11) . . ?
O17A Ce1A O9A 124.91(16) . . ?
O17A Ce1A O18A 73.59(16) . . ?
O18A Ce1A I2A 94.24(10) . . ?
O19A Ce1A I2A 165.38(11) . . ?
O19A Ce1A O9A 141.93(15) . . ?
O19A Ce1A O17A 72.94(17) . . ?
O19A Ce1A O18A 72.34(14) . . ?
O20A Ce1A I2A 26.29(12) . . ?
O20A Ce1A O7A 104.06(17) . . ?
O20A Ce1A O8A 146.11(15) . . ?
O20A Ce1A O9A 72.12(16) . . ?
O20A Ce1A O17A 71.87(17) . . ?
O20A Ce1A O18A 85.16(15) . . ?
O20A Ce1A O19A 142.32(17) . . ?
O10A I1A Cl1A 177.59(15) . . ?
O10A I1A C51A 91.3(2) . . ?
C51A I1A Cl1A 86.4(2) . . ?
Cl2A I2A Ce1A 146.00(5) . . ?
O20A I2A Ce1A 31.55(16) . . ?
O20A I2A Cl2A 176.40(17) . . ?
O20A I2A C61A 91.5(3) . . ?
C61A I2A Ce1A 122.68(19) . . ?
C61A I2A Cl2A 90.4(2) . . ?
P2A Co1A P1A 94.26(8) . . ?
P3A Co1A P1A 90.98(9) . . ?
P3A Co1A P2A 89.71(8) . . ?
C1A Co1A P1A 142.3(3) . . ?
C1A Co1A P2A 123.4(3) . . ?
C1A Co1A P3A 90.0(2) . . ?
C1A Co1A C3A 66.0(3) . . ?
C1A Co1A C4A 65.5(3) . . ?
C1A Co1A C5A 39.0(3) . . ?
C2A Co1A P1A 103.7(3) . . ?
C2A Co1A P2A 158.5(3) . . ?
C2A Co1A P3A 101.4(3) . . ?
C2A Co1A C1A 39.5(4) . . ?
C2A Co1A C3A 39.4(3) . . ?
C2A Co1A C4A 65.6(3) . . ?
C2A Co1A C5A 65.6(4) . . ?
C3A Co1A P1A 89.9(3) . . ?
C3A Co1A P2A 130.8(3) . . ?
C3A Co1A P3A 139.3(3) . . ?
C3A Co1A C5A 65.3(4) . . ?
C4A Co1A P1A 113.6(3) . . ?
C4A Co1A P2A 96.6(3) . . ?
C4A Co1A P3A 153.9(3) . . ?
C4A Co1A C3A 38.9(4) . . ?
C4A Co1A C5A 38.7(4) . . ?
C5A Co1A P1A 152.1(3) . . ?
C5A Co1A P2A 93.0(3) . . ?
C5A Co1A P3A 115.9(3) . . ?
P4A Co2A P6A 89.60(8) . . ?
P5A Co2A P4A 90.08(8) . . ?
P5A Co2A P6A 90.41(8) . . ?
C6A Co2A P4A 158.1(3) . . ?
C6A Co2A P5A 108.4(3) . . ?
C6A Co2A P6A 101.5(3) . . ?
C6A Co2A C7A 38.7(3) . . ?
C6A Co2A C8A 65.2(4) . . ?
C6A Co2A C9A 65.9(4) . . ?
C6A Co2A C10A 39.4(3) . . ?
C7A Co2A P4A 123.1(3) . . ?
C7A Co2A P5A 146.7(3) . . ?
C7A Co2A P6A 92.5(3) . . ?
C7A Co2A C9A 65.9(3) . . ?
C8A Co2A P4A 92.9(3) . . ?
C8A Co2A P5A 150.6(3) . . ?
C8A Co2A P6A 118.9(3) . . ?
C8A Co2A C7A 38.8(4) . . ?
C8A Co2A C9A 39.7(3) . . ?
C9A Co2A P4A 97.1(2) . . ?
C9A Co2A P5A 110.9(2) . . ?
C9A Co2A P6A 157.6(2) . . ?
C10A Co2A P4A 132.0(3) . . ?
C10A Co2A P5A 91.2(2) . . ?
C10A Co2A P6A 138.4(3) . . ?
C10A Co2A C7A 65.3(3) . . ?
C10A Co2A C8A 65.4(3) . . ?
C10A Co2A C9A 38.9(3) . . ?
O1C P1A Co1A 115.7(7) . . ?
O1C P1A O2A 78.4(7) . . ?
O1C P1A O7A 113.2(7) . . ?
O1A P1A Co1A 104.1(3) . . ?
O2A P1A Co1A 112.8(3) . . ?
O7A P1A Co1A 120.0(2) . . ?
O7A P1A O1A 106.7(4) . . ?
O7A P1A O2A 109.2(3) . . ?
O3A P2A Co1A 107.2(2) . . ?
O4A P2A Co1A 111.8(2) . . ?
O4A P2A O3A 100.4(4) . . ?
O8A P2A Co1A 118.1(2) . . ?
O8A P2A O3A 109.5(3) . . ?
O8A P2A O4A 108.4(3) . . ?
O5A P3A Co1A 108.2(2) . . ?
O5A P3A O6C 113.6(7) . . ?
O6A P3A Co1A 115.6(3) . . ?
O6A P3A O5A 92.0(4) . . ?
O6C P3A Co1A 100.5(6) . . ?
O9A P3A Co1A 117.94(19) . . ?
O9A P3A O5A 110.2(3) . . ?
O9A P3A O6A 109.8(4) . . ?
O9A P3A O6C 106.3(7) . . ?
O11A P4A Co2A 106.34(19) . . ?
O12A P4A Co2A 110.58(19) . . ?
O12A P4A O11A 101.1(3) . . ?
O17A P4A Co2A 119.6(2) . . ?
O17A P4A O11A 110.1(3) . . ?
O17A P4A O12A 107.5(3) . . ?
O13A P5A Co2A 108.1(2) . . ?
O14A P5A Co2A 114.70(18) . . ?
O14A P5A O13A 97.9(3) . . ?
O18A P5A Co2A 116.83(19) . . ?
O18A P5A O13A 109.7(2) . . ?
O18A P5A O14A 107.8(3) . . ?
O15A P6A Co2A 108.43(19) . . ?
O16A P6A Co2A 110.6(2) . . ?
O16A P6A O15A 100.5(3) . . ?
O19A P6A Co2A 119.3(2) . . ?
O19A P6A O15A 108.9(3) . . ?
O19A P6A O16A 107.6(3) . . ?
P1A O1C C11C 117.1(16) . . ?
C11A O1A P1A 116.7(7) . . ?
C13A O2A P1A 125.0(6) . . ?
C15A O3A P2A 125.7(6) . . ?
C15C O3A P2A 133.9(14) . . ?
C17C O4A P2A 124.5(9) . . ?
C17A O4A P2A 122.3(8) . . ?
C19A O5A P3A 121.6(6) . . ?
C21A O6A P3A 122.7(7) . . ?
C21A O6C P3A 131.0(13) . . ?
P1A O7A Ce1A 140.4(3) . . ?
P2A O8A Ce1A 141.3(3) . . ?
P3A O9A Ce1A 140.2(3) . . ?
I1A O10A Ce1A 129.2(2) . . ?
C31A O11A P4A 118.5(4) . . ?
C33A O12A P4A 123.6(5) . . ?
C35A O13A P5A 118.0(5) . . ?
C37A O14A P5A 123.7(4) . . ?
C39A O15A P6A 118.8(5) . . ?
C41A O16A P6A 126.6(4) . . ?
P4A O17A Ce1A 138.8(3) . . ?
P5A O18A Ce1A 137.7(3) . . ?
P6A O19A Ce1A 137.8(3) . . ?
I2A O20A Ce1A 122.2(3) . . ?
C2A C1A Co1A 70.1(5) . . ?
C5A C1A Co1A 71.5(5) . . ?
C5A C1A C2A 107.9(8) . . ?
C1A C2A Co1A 70.4(4) . . ?
C1A C2A C3A 108.0(9) . . ?
C3A C2A Co1A 71.3(4) . . ?
C2A C3A Co1A 69.3(4) . . ?
C4A C3A Co1A 70.1(5) . . ?
C4A C3A C2A 107.2(9) . . ?
C3A C4A Co1A 70.9(5) . . ?
C5A C4A Co1A 71.2(5) . . ?
C5A C4A C3A 108.9(8) . . ?
C1A C5A Co1A 69.5(5) . . ?
C4A C5A Co1A 70.1(5) . . ?
C4A C5A C1A 108.0(9) . . ?
C7A C6A Co2A 71.2(4) . . ?
C7A C6A C10A 108.2(9) . . ?
C10A C6A Co2A 70.7(4) . . ?
C6A C7A Co2A 70.1(4) . . ?
C6A C7A C8A 108.3(8) . . ?
C8A C7A Co2A 70.5(5) . . ?
C7A C8A Co2A 70.7(5) . . ?
C7A C8A C9A 108.4(8) . . ?
C9A C8A Co2A 70.5(5) . . ?
C8A C9A Co2A 69.7(5) . . ?
C10A C9A Co2A 70.1(5) . . ?
C10A C9A C8A 106.4(8) . . ?
C6A C10A Co2A 69.9(4) . . ?
C9A C10A Co2A 71.0(4) . . ?
C9A C10A C6A 108.6(7) . . ?
C12A C11A O1A 109.0(13) . . ?
O1C C11C C12C 98(2) . . ?
O2A C13A C14A 116.6(9) . . ?
O3A C15A C16A 114.9(9) . . ?
O3A C15C C16A 126(2) . . ?
C18C C17C O4A 116(2) . . ?
O4A C17A C18A 109.7(12) . . ?
O5A C19A C20A 109.2(7) . . ?
O6A C21A C22A 112.3(11) . . ?
O6C C21A C22C 113(2) . . ?
O11A C31A C32A 107.7(6) . . ?
O12A C33A C34A 111.3(7) . . ?
O13A C35A C36A 107.8(6) . . ?
O14A C37A C38A 109.5(6) . . ?
O15A C39A C40A 111.0(7) . . ?
O16A C41A C42A 115.1(9) . . ?
O16A C41A C42C 100.4(12) . . ?
C52A C51A I1A 118.4(6) . . ?
C56A C51A I1A 119.3(5) . . ?
C56A C51A C52A 122.2(8) . . ?
C53A C52A C51A 118.8(10) . . ?
C54A C53A C52A 119.9(9) . . ?
C53A C54A C55A 120.6(9) . . ?
C54A C55A C56A 120.8(10) . . ?
C51A C56A C55A 117.6(8) . . ?
C62A C61A I2A 117.1(5) . . ?
C62A C61A C66A 120.7(8) . . ?
C66A C61A I2A 122.2(6) . . ?
C63A C62A C61A 119.9(7) . . ?
C64A C63A C62A 121.2(9) . . ?
C65A C64A C63A 119.5(9) . . ?
C64A C65A C66A 120.9(8) . . ?
C61A C66A C65A 117.8(8) . . ?
Cl2S C1S Cl1S 116.0(6) . . ?
Cl4S C2S Cl3S 116.1(8) . . ?
Cl3S C2SA Cl5S 112.8(14) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
