# 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_wang115cult
_database_code_depnum_ccdc_archive 'CCDC 1006652'
_audit_update_record             
;
2016-01-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_audit_creation_date             2012-12-11
_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         'C34 H74 Ce2 Co2 O44 P6 Re6, 4(C2 H3 N)'
_chemical_formula_sum            'C42 H86 Ce2 Co2 N4 O44 P6 Re6'
_chemical_formula_weight         3052.27
_chemical_absolute_configuration ad
_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 0.0181 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'
Co Co -2.3653 3.6143 '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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   12.9080(2)
_cell_length_b                   24.6246(4)
_cell_length_c                   13.3941(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8540(10)
_cell_angle_gamma                90.00
_cell_volume                     4217.44(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.6058
_cell_measurement_theta_min      9.6031
_exptl_absorpt_coefficient_mu    29.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25100
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         9.61
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   62.60   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000 -125.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   73.00  109.00   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00  124.40   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000  -30.0000 113

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00  118.00   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000 -120.0000 110

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   85.00   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -77.0000  120.0000 125

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  148.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -180.0000 137

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   89.20   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   72.20   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  9 omega   93.00  122.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega  101.00  178.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   69.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   70.00   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   71.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   68.80   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00   69.80   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 16 omega   88.00  148.00   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
 17 omega   83.00  148.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 18 omega   44.00   69.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 19 omega   45.00   69.80   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 20 omega   48.00   80.00   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 21 omega   88.00  167.20   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   47.0000   34.0000 99

#__ type_ start__ end____ width___ exp.time_
 22 omega   84.00  178.40   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   38.0000  -30.0000 118

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00   72.20   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
 24 omega  -14.00   72.40   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000    0.0000 108
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0726998000
_diffrn_orient_matrix_UB_12      0.0278279000
_diffrn_orient_matrix_UB_13      -0.0858527000
_diffrn_orient_matrix_UB_21      -0.0658197000
_diffrn_orient_matrix_UB_22      0.0234162000
_diffrn_orient_matrix_UB_23      0.0774825000
_diffrn_orient_matrix_UB_31      0.0699200000
_diffrn_orient_matrix_UB_32      0.0508976000
_diffrn_orient_matrix_UB_33      0.0112144000
_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           35
_diffrn_source_power             1.75
_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                11959
_reflns_number_total             12659
_reflns_odcompleteness_completeness 99.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'J. Appl. Cryst. (2007). 40, 609-613'
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.004
_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)+(0.0958P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1357
_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 0.35060(6) 0.40841(4) 0.33759(5) 0.02902(18) Uani 1 1 d . . .
Ce2 Ce 0.09820(6) 0.63819(4) 0.14150(5) 0.02814(17) Uani 1 1 d . . .
Re1 Re 0.27406(5) 0.56794(3) 0.38632(4) 0.02949(15) Uani 1 1 d . . .
Re2 Re 0.18066(5) 0.47970(3) 0.08605(5) 0.03541(16) Uani 1 1 d . . .
Re3 Re 0.05618(5) 0.43074(3) 0.36264(6) 0.03635(16) Uani 1 1 d . . .
Re4 Re 0.40132(5) 0.61979(3) 0.12186(5) 0.03450(16) Uani 1 1 d . . .
Re5 Re 0.43263(7) 0.32961(4) 0.10660(6) 0.0475(2) Uani 1 1 d . . .
Re6 Re 0.12296(5) 0.71999(3) 0.39343(5) 0.03314(15) Uani 1 1 d . . .
Co1 Co 0.50136(17) 0.33455(10) 0.60659(16) 0.0281(5) Uani 1 1 d . A .
Co2 Co -0.03403(17) 0.72066(10) -0.12536(15) 0.0272(4) Uani 1 1 d . B .
P1 P 0.4151(3) 0.40993(16) 0.6039(2) 0.0287(7) Uani 1 1 d . . .
P2 P 0.5820(3) 0.36124(18) 0.4841(3) 0.0363(8) Uani 1 1 d D . .
P3 P 0.3775(3) 0.29664(16) 0.5065(3) 0.0308(7) Uani 1 1 d . . .
P4 P -0.1219(3) 0.69826(15) -0.0051(2) 0.0271(7) Uani 1 1 d . . .
P5 P 0.0440(3) 0.64276(16) -0.1247(2) 0.0279(7) Uani 1 1 d D . .
P6 P 0.0902(3) 0.75388(16) -0.0186(2) 0.0287(7) Uani 1 1 d . . .
O1 O 0.3229(9) 0.4043(5) 0.6694(8) 0.040(2) Uani 1 1 d . . .
O2 O 0.4831(10) 0.4580(5) 0.6609(8) 0.046(3) Uani 1 1 d . . .
O3 O 0.649(2) 0.4144(12) 0.502(2) 0.048(6) Uiso 0.50 1 d PD A 1
O3A O 0.673(2) 0.4009(11) 0.541(2) 0.044(6) Uiso 0.50 1 d PD A 2
O4 O 0.664(2) 0.3191(11) 0.4515(19) 0.038(8) Uiso 0.50 1 d PD A 1
O4A O 0.643(2) 0.3100(9) 0.4435(18) 0.031(7) Uiso 0.50 1 d PD A 2
O5 O 0.4021(15) 0.2380(6) 0.4703(10) 0.065(4) Uani 1 1 d . A .
O6 O 0.2863(10) 0.2827(7) 0.5686(9) 0.055(4) Uani 1 1 d . A .
O7 O 0.3697(9) 0.4313(5) 0.4991(7) 0.035(2) Uani 1 1 d . . .
O8 O 0.5164(10) 0.3830(7) 0.3891(10) 0.058(4) Uani 1 1 d . A .
O9 O 0.3330(9) 0.3285(5) 0.4125(7) 0.041(3) Uani 1 1 d . A .
O10 O 0.4724(10) 0.4717(6) 0.2818(11) 0.055(3) Uani 1 1 d . . .
H10A H 0.4446 0.4907 0.2323 0.066 Uiso 1 1 d R . .
H10B H 0.5267 0.4560 0.2667 0.066 Uiso 1 1 d R . .
O11 O -0.1840(8) 0.7484(5) 0.0311(8) 0.036(2) Uani 1 1 d . . .
O12 O -0.2142(9) 0.6593(5) -0.0503(8) 0.042(3) Uani 1 1 d . D .
O13A O -0.018(3) 0.5931(12) -0.181(3) 0.030(12) Uiso 0.40 1 d PD B 2
O13 O -0.0198(19) 0.5996(10) -0.1971(18) 0.034(8) Uiso 0.60 1 d PD B 1
O14 O 0.1436(8) 0.6491(4) -0.1816(7) 0.030(2) Uani 1 1 d . B .
O15 O 0.1887(8) 0.7748(5) -0.0673(8) 0.036(2) Uani 1 1 d . B .
O16 O 0.0515(10) 0.8085(5) 0.0252(9) 0.046(3) Uani 1 1 d . B .
O17 O -0.0612(8) 0.6714(5) 0.0889(7) 0.035(2) Uani 1 1 d . . .
O18 O 0.0796(9) 0.6169(5) -0.0210(7) 0.037(2) Uani 1 1 d . B .
O19 O 0.1335(8) 0.7167(5) 0.0706(7) 0.036(2) Uani 1 1 d . B .
O20 O -0.0315(10) 0.5794(6) 0.1942(10) 0.050(3) Uani 1 1 d . . .
H20A H -0.0754 0.5969 0.2236 0.060 Uiso 1 1 d R . .
H20B H -0.0041 0.5544 0.2330 0.060 Uiso 1 1 d R . .
O21 O 0.2801(10) 0.5004(5) 0.3508(8) 0.043(3) Uani 1 1 d . . .
O22 O 0.1715(8) 0.5990(4) 0.3096(7) 0.032(2) Uani 1 1 d . . .
O23 O 0.2517(10) 0.5712(6) 0.5091(8) 0.051(3) Uani 1 1 d . . .
O24 O 0.3888(10) 0.5974(7) 0.3721(12) 0.067(4) Uani 1 1 d . . .
O25 O 0.2695(9) 0.4453(5) 0.1714(8) 0.040(3) Uani 1 1 d . . .
O26 O 0.1545(10) 0.5445(5) 0.1286(9) 0.044(3) Uani 1 1 d . . .
O27 O 0.0651(15) 0.4451(8) 0.064(2) 0.108(8) Uani 1 1 d . . .
O28 O 0.2333(14) 0.4857(8) -0.0221(10) 0.072(5) Uani 1 1 d . . .
O29 O 0.1728(9) 0.4004(5) 0.3344(9) 0.045(3) Uani 1 1 d . . .
O30 O 0.0728(14) 0.4505(8) 0.4847(14) 0.085(6) Uani 1 1 d . . .
O31 O -0.0477(10) 0.3871(6) 0.3435(11) 0.056(3) Uani 1 1 d . . .
O32 O 0.0280(12) 0.4868(7) 0.2922(18) 0.094(7) Uani 1 1 d . . .
O33 O 0.2804(9) 0.6422(6) 0.1530(9) 0.044(3) Uani 1 1 d . . .
O34 O 0.5010(9) 0.6572(6) 0.1843(11) 0.056(3) Uani 1 1 d . . .
O35 O 0.4175(12) 0.5532(6) 0.1535(10) 0.056(3) Uani 1 1 d . . .
O36 O 0.4057(11) 0.6268(7) -0.0048(10) 0.061(4) Uani 1 1 d . . .
O37 O 0.3720(12) 0.3494(5) 0.2091(9) 0.052(3) Uani 1 1 d . . .
O38 O 0.4347(15) 0.2613(6) 0.1004(14) 0.078(5) Uani 1 1 d . . .
O39 O 0.3681(19) 0.3535(8) -0.0022(11) 0.088(6) Uani 1 1 d . . .
O40 O 0.5560(15) 0.3546(9) 0.1171(17) 0.097(7) Uani 1 1 d . . .
O41 O 0.0801(10) 0.6979(5) 0.2701(8) 0.042(3) Uani 1 1 d . . .
O42 O 0.0422(11) 0.6972(6) 0.4730(10) 0.055(3) Uani 1 1 d . . .
O43 O 0.2473(11) 0.6970(6) 0.4333(12) 0.064(4) Uani 1 1 d . . .
O44 O 0.1251(10) 0.7889(5) 0.3954(11) 0.053(3) Uani 1 1 d . . .
C1 C 0.5987(12) 0.3490(8) 0.7411(11) 0.040(4) Uani 1 1 d . . .
H1 H 0.6284 0.3830 0.7630 0.048 Uiso 1 1 calc R A .
C2 C 0.6446(13) 0.3101(8) 0.6822(12) 0.042(4) Uani 1 1 d . A .
H2 H 0.7099 0.3136 0.6576 0.051 Uiso 1 1 calc R . .
C3 C 0.5746(12) 0.2644(8) 0.6662(13) 0.044(4) Uani 1 1 d . . .
H3 H 0.5844 0.2322 0.6295 0.053 Uiso 1 1 calc R A .
C4 C 0.4877(14) 0.2772(9) 0.7166(13) 0.048(4) Uani 1 1 d . A .
H4 H 0.4290 0.2542 0.7193 0.058 Uiso 1 1 calc R . .
C5 C 0.5006(13) 0.3284(8) 0.7618(10) 0.040(4) Uani 1 1 d . A .
H5 H 0.4530 0.3461 0.7992 0.048 Uiso 1 1 calc R . .
C6 C -0.1320(15) 0.7125(8) -0.2613(10) 0.043(4) Uani 1 1 d . . .
H6 H -0.1647 0.6796 -0.2855 0.052 Uiso 1 1 calc R B .
C7 C -0.0311(13) 0.7309(7) -0.2794(11) 0.040(4) Uani 1 1 d . B .
H7 H 0.0142 0.7127 -0.3186 0.049 Uiso 1 1 calc R . .
C8 C -0.0113(16) 0.7794(8) -0.2302(12) 0.045(4) Uani 1 1 d . . .
H8 H 0.0498 0.8009 -0.2298 0.054 Uiso 1 1 calc R B .
C9 C -0.0993(19) 0.7918(8) -0.1796(13) 0.055(5) Uani 1 1 d . B .
H9 H -0.1051 0.8226 -0.1379 0.066 Uiso 1 1 calc R . .
C10 C -0.1749(13) 0.7517(8) -0.2015(12) 0.045(4) Uani 1 1 d . B .
H10 H -0.2452 0.7503 -0.1781 0.054 Uiso 1 1 calc R . .
C11 C 0.2583(12) 0.4515(8) 0.6847(14) 0.047(4) Uani 1 1 d D . .
H11A H 0.2299 0.4679 0.6191 0.057 Uiso 1 1 calc R . .
H11B H 0.3002 0.4793 0.7257 0.057 Uiso 1 1 calc R . .
C12 C 0.1700(18) 0.4316(10) 0.7393(18) 0.069(6) Uani 1 1 d D . .
H12A H 0.1253 0.4067 0.6954 0.104 Uiso 1 1 calc R . .
H12B H 0.1283 0.4626 0.7566 0.104 Uiso 1 1 calc R . .
H12C H 0.1992 0.4125 0.8010 0.104 Uiso 1 1 calc R . .
C13 C 0.5140(13) 0.5073(7) 0.6087(14) 0.046(4) Uani 1 1 d D . .
H13A H 0.4557 0.5337 0.5979 0.055 Uiso 1 1 calc R . .
H13B H 0.5359 0.4980 0.5429 0.055 Uiso 1 1 calc R . .
C14 C 0.6042(17) 0.5298(11) 0.6798(17) 0.069(6) Uani 1 1 d D . .
H14A H 0.6382 0.5588 0.6461 0.103 Uiso 1 1 calc R . .
H14B H 0.6548 0.5008 0.6998 0.103 Uiso 1 1 calc R . .
H14C H 0.5784 0.5445 0.7398 0.103 Uiso 1 1 calc R . .
C15 C 0.749(3) 0.4132(17) 0.558(3) 0.071(12) Uiso 0.50 1 d PD A 1
H15A H 0.7859 0.3790 0.5465 0.085 Uiso 0.50 1 calc PR A 1
H15B H 0.7446 0.4166 0.6312 0.085 Uiso 0.50 1 calc PR A 1
C15A C 0.755(3) 0.418(2) 0.489(3) 0.072(12) Uiso 0.50 1 d PD A 2
H15C H 0.7288 0.4445 0.4360 0.086 Uiso 0.50 1 calc PR A 2
H15D H 0.7842 0.3864 0.4560 0.086 Uiso 0.50 1 calc PR A 2
C16 C 0.807(3) 0.4619(14) 0.521(3) 0.044(8) Uiso 0.50 1 d PD A 1
H16A H 0.8273 0.4536 0.4551 0.066 Uiso 0.50 1 calc PR A 1
H16B H 0.8695 0.4696 0.5692 0.066 Uiso 0.50 1 calc PR A 1
H16C H 0.7607 0.4937 0.5156 0.066 Uiso 0.50 1 calc PR A 1
C16A C 0.838(4) 0.443(2) 0.565(4) 0.084(15) Uiso 0.50 1 d PD A 2
H16D H 0.9043 0.4444 0.5373 0.126 Uiso 0.50 1 calc PR A 2
H16E H 0.8463 0.4217 0.6270 0.126 Uiso 0.50 1 calc PR A 2
H16F H 0.8168 0.4803 0.5799 0.126 Uiso 0.50 1 calc PR A 2
C17 C 0.663(3) 0.3040(18) 0.347(2) 0.056(10) Uiso 0.50 1 d PD A 1
H17A H 0.6478 0.3359 0.3025 0.067 Uiso 0.50 1 calc PR A 1
H17B H 0.6100 0.2757 0.3272 0.067 Uiso 0.50 1 calc PR A 1
C17A C 0.707(3) 0.3218(15) 0.363(3) 0.059(10) Uiso 0.50 1 d PD A 2
H17C H 0.7681 0.3445 0.3881 0.071 Uiso 0.50 1 calc PR A 2
H17D H 0.6651 0.3402 0.3053 0.071 Uiso 0.50 1 calc PR A 2
C18 C 0.772(3) 0.2825(16) 0.339(3) 0.040(7) Uiso 0.50 1 d PD A 1
H18A H 0.7956 0.2963 0.2779 0.060 Uiso 0.50 1 calc PR A 1
H18B H 0.7700 0.2427 0.3375 0.060 Uiso 0.50 1 calc PR A 1
H18C H 0.8201 0.2945 0.3982 0.060 Uiso 0.50 1 calc PR A 1
C18A C 0.740(4) 0.2653(16) 0.335(3) 0.055(10) Uiso 0.50 1 d PD A 2
H18D H 0.7699 0.2671 0.2715 0.083 Uiso 0.50 1 calc PR A 2
H18E H 0.6787 0.2413 0.3262 0.083 Uiso 0.50 1 calc PR A 2
H18F H 0.7922 0.2511 0.3883 0.083 Uiso 0.50 1 calc PR A 2
C19 C 0.456(4) 0.2297(15) 0.389(3) 0.050(9) Uiso 0.50 1 d PD A 1
H19A H 0.5318 0.2358 0.4108 0.060 Uiso 0.50 1 calc PR A 1
H19B H 0.4327 0.2567 0.3358 0.060 Uiso 0.50 1 calc PR A 1
C19A C 0.416(4) 0.216(2) 0.378(4) 0.070(13) Uiso 0.50 1 d PD A 2
H19C H 0.4366 0.2456 0.3334 0.084 Uiso 0.50 1 calc PR A 2
H19D H 0.3498 0.2003 0.3453 0.084 Uiso 0.50 1 calc PR A 2
C20 C 0.441(5) 0.1733(17) 0.344(4) 0.078(14) Uiso 0.50 1 d PD A 1
H20C H 0.4715 0.1717 0.2811 0.116 Uiso 0.50 1 calc PR A 1
H20D H 0.3664 0.1650 0.3310 0.116 Uiso 0.50 1 calc PR A 1
H20E H 0.4762 0.1467 0.3919 0.116 Uiso 0.50 1 calc PR A 1
C20A C 0.501(5) 0.173(2) 0.392(5) 0.091(16) Uiso 0.50 1 d PD A 2
H20F H 0.5236 0.1648 0.3274 0.136 Uiso 0.50 1 calc PR A 2
H20G H 0.4729 0.1404 0.4202 0.136 Uiso 0.50 1 calc PR A 2
H20H H 0.5603 0.1867 0.4391 0.136 Uiso 0.50 1 calc PR A 2
C21 C 0.1854(14) 0.2613(10) 0.5246(18) 0.065(6) Uani 1 1 d D . .
H21A H 0.1660 0.2297 0.5638 0.078 Uiso 1 1 calc R A .
H21B H 0.1880 0.2496 0.4543 0.078 Uiso 1 1 calc R . .
C22 C 0.1072(19) 0.3061(11) 0.527(2) 0.092(10) Uani 1 1 d D A .
H22A H 0.0548 0.3039 0.4668 0.139 Uiso 1 1 calc R . .
H22B H 0.1429 0.3412 0.5283 0.139 Uiso 1 1 calc R . .
H22C H 0.0726 0.3024 0.5874 0.139 Uiso 1 1 calc R . .
C31 C -0.1606(13) 0.7773(9) 0.1253(12) 0.049(4) Uani 1 1 d D . .
H31A H -0.1550 0.8167 0.1128 0.058 Uiso 1 1 calc R . .
H31B H -0.0934 0.7645 0.1625 0.058 Uiso 1 1 calc R . .
C32 C -0.2492(19) 0.7661(13) 0.1855(16) 0.083(9) Uani 1 1 d D . .
H32A H -0.3149 0.7794 0.1483 0.125 Uiso 1 1 calc R . .
H32B H -0.2356 0.7847 0.2506 0.125 Uiso 1 1 calc R . .
H32C H -0.2544 0.7269 0.1966 0.125 Uiso 1 1 calc R . .
C33 C -0.2979(15) 0.6448(8) 0.0102(17) 0.057(5) Uani 1 1 d D . .
H33A H -0.2771 0.6558 0.0812 0.068 Uiso 0.67 1 d PR C 1
H33B H -0.3638 0.6633 -0.0170 0.068 Uiso 0.67 1 d PR C 1
H33C H -0.2698 0.6260 0.0735 0.068 Uiso 0.33 1 d PR C 2
H33D H -0.3390 0.6768 0.0259 0.068 Uiso 0.33 1 d PR C 2
C34 C -0.313(3) 0.5840(10) 0.005(3) 0.067(8) Uiso 0.67 1 d PD D 1
H34A H -0.3329 0.5731 -0.0658 0.101 Uiso 0.67 1 calc PR D 1
H34B H -0.3678 0.5734 0.0443 0.101 Uiso 0.67 1 calc PR D 1
H34C H -0.2472 0.5659 0.0315 0.101 Uiso 0.67 1 calc PR D 1
C34A C -0.361(6) 0.607(3) -0.063(5) 0.066(17) Uiso 0.33 1 d P D 2
H34D H -0.3826 0.6262 -0.1270 0.099 Uiso 0.33 1 calc PR D 2
H34E H -0.4231 0.5947 -0.0352 0.099 Uiso 0.33 1 calc PR D 2
H34F H -0.3182 0.5755 -0.0761 0.099 Uiso 0.33 1 calc PR D 2
C35 C -0.107(2) 0.5702(10) -0.168(2) 0.042(6) Uiso 0.60 1 d PD B 1
H35A H -0.1725 0.5841 -0.2067 0.050 Uiso 0.60 1 calc PR B 1
H35B H -0.1105 0.5764 -0.0956 0.050 Uiso 0.60 1 calc PR B 1
C35A C -0.081(4) 0.555(2) -0.134(4) 0.051(11) Uiso 0.40 1 d PD B 2
H35C H -0.1440 0.5777 -0.1328 0.061 Uiso 0.40 1 calc PR B 2
H35D H -0.0442 0.5577 -0.0640 0.061 Uiso 0.40 1 calc PR B 2
C36 C -0.098(3) 0.5099(11) -0.187(3) 0.092(10) Uiso 0.85 1 d PD B 1
H36A H -0.0861 0.5039 -0.2569 0.139 Uiso 0.85 1 calc PR B 1
H36B H -0.1631 0.4918 -0.1755 0.139 Uiso 0.85 1 calc PR B 1
H36C H -0.0396 0.4949 -0.1411 0.139 Uiso 0.85 1 calc PR B 1
C36A C -0.13(3) 0.500(7) -0.12(3) 0.16(13) Uiso 0.15 1 d PD B 2
H36D H -0.2058 0.5049 -0.1157 0.241 Uiso 0.15 1 calc PR B 2
H36E H -0.0961 0.4807 -0.0647 0.241 Uiso 0.15 1 calc PR B 2
H36F H -0.1272 0.4782 -0.1844 0.241 Uiso 0.15 1 calc PR B 2
C37 C 0.2088(14) 0.6008(7) -0.1944(13) 0.046(4) Uani 1 1 d D . .
H37A H 0.1674 0.5731 -0.2358 0.055 Uiso 1 1 calc R B .
H37B H 0.2350 0.5847 -0.1280 0.055 Uiso 1 1 calc R . .
C38 C 0.2992(13) 0.6199(9) -0.2464(14) 0.050(4) Uani 1 1 d D B .
H38A H 0.2728 0.6319 -0.3149 0.075 Uiso 1 1 calc R . .
H38B H 0.3486 0.5899 -0.2495 0.075 Uiso 1 1 calc R . .
H38C H 0.3348 0.6502 -0.2085 0.075 Uiso 1 1 calc R . .
C39 C 0.2891(12) 0.7477(8) -0.0527(11) 0.039(4) Uani 1 1 d D . .
H39A H 0.3249 0.7537 -0.1126 0.047 Uiso 1 1 calc R B .
H39B H 0.2782 0.7081 -0.0461 0.047 Uiso 1 1 calc R . .
C40 C 0.3578(12) 0.7682(8) 0.0400(10) 0.044(4) Uani 1 1 d D B .
H40A H 0.3353 0.8048 0.0564 0.066 Uiso 1 1 calc R . .
H40B H 0.4306 0.7693 0.0270 0.066 Uiso 1 1 calc R . .
H40C H 0.3518 0.7438 0.0967 0.066 Uiso 1 1 calc R . .
C41 C 0.125(2) 0.8315(14) 0.111(3) 0.037(7) Uiso 0.50 1 d PD B 1
H41A H 0.1882 0.8466 0.0864 0.044 Uiso 0.50 1 calc PR B 1
H41B H 0.1472 0.8030 0.1617 0.044 Uiso 0.50 1 calc PR B 1
C41A C 0.111(3) 0.8504(18) 0.080(3) 0.050(9) Uiso 0.50 1 d PD B 2
H41C H 0.0994 0.8855 0.0446 0.060 Uiso 0.50 1 calc PR B 2
H41D H 0.1866 0.8417 0.0869 0.060 Uiso 0.50 1 calc PR B 2
C42A C 0.077(4) 0.854(2) 0.184(3) 0.070(13) Uiso 0.50 1 d PD B 2
H42A H 0.0050 0.8684 0.1779 0.106 Uiso 0.50 1 calc PR B 2
H42B H 0.1235 0.8792 0.2264 0.106 Uiso 0.50 1 calc PR B 2
H42C H 0.0794 0.8184 0.2156 0.106 Uiso 0.50 1 calc PR B 2
C42 C 0.065(3) 0.8759(16) 0.156(3) 0.055(10) Uiso 0.50 1 d PD B 1
H42D H 0.0471 0.9046 0.1062 0.083 Uiso 0.50 1 calc PR B 1
H42E H 0.1082 0.8911 0.2155 0.083 Uiso 0.50 1 calc PR B 1
H42F H 0.0008 0.8607 0.1763 0.083 Uiso 0.50 1 calc PR B 1
N1S N 0.6785(15) 0.4627(11) 0.2368(19) 0.085(7) Uani 1 1 d . . .
C2S C 0.7361(17) 0.4473(9) 0.1900(17) 0.057(5) Uani 1 1 d . . .
C3S C 0.807(2) 0.4244(18) 0.129(2) 0.106(12) Uani 1 1 d . . .
H3SA H 0.7678 0.4014 0.0770 0.159 Uiso 1 1 calc R . .
H3SB H 0.8589 0.4025 0.1709 0.159 Uiso 1 1 calc R . .
H3SC H 0.8415 0.4536 0.0966 0.159 Uiso 1 1 calc R . .
N11S N 0.7927(15) 0.6061(10) 0.2790(16) 0.075(6) Uani 1 1 d . . .
C12S C 0.7258(14) 0.6082(12) 0.3243(16) 0.067(7) Uani 1 1 d . . .
C13S C 0.6393(16) 0.6094(18) 0.3843(18) 0.109(14) Uani 1 1 d . . .
H13C H 0.5854 0.6346 0.3536 0.164 Uiso 1 1 calc R . .
H13D H 0.6652 0.6215 0.4529 0.164 Uiso 1 1 calc R . .
H13E H 0.6094 0.5729 0.3867 0.164 Uiso 1 1 calc R . .
N21S N 0.654(2) 0.4466(11) 0.9132(15) 0.083(7) Uani 1 1 d . . .
C22S C 0.573(2) 0.4592(10) 0.9276(17) 0.064(6) Uani 1 1 d . . .
C23S C 0.467(3) 0.4752(14) 0.946(3) 0.102(11) Uani 1 1 d . . .
H23A H 0.4468 0.5090 0.9098 0.153 Uiso 1 1 calc R . .
H23B H 0.4668 0.4809 1.0185 0.153 Uiso 1 1 calc R . .
H23C H 0.4173 0.4464 0.9223 0.153 Uiso 1 1 calc R . .
N31S N 0.8227(19) 0.6080(10) 0.5723(14) 0.075(6) Uani 1 1 d . . .
C32S C 0.9060(16) 0.5942(9) 0.5596(15) 0.052(4) Uani 1 1 d . . .
C33S C 1.008(2) 0.5782(12) 0.542(2) 0.084(8) Uani 1 1 d . . .
H33E H 1.0073 0.5708 0.4700 0.126 Uiso 1 1 calc R . .
H33F H 1.0285 0.5453 0.5809 0.126 Uiso 1 1 calc R . .
H33G H 1.0575 0.6074 0.5629 0.126 Uiso 1 1 calc R . .


_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 2.217(10) . ?
Ce1 O8 2.246(11) . ?
Ce1 O9 2.234(12) . ?
Ce1 O10 2.404(12) . ?
Ce1 O21 2.456(12) . ?
Ce1 O25 2.498(10) . ?
Ce1 O29 2.298(11) . ?
Ce1 O37 2.299(12) . ?
Ce2 O17 2.236(10) . ?
Ce2 O18 2.220(10) . ?
Ce2 O19 2.229(11) . ?
Ce2 O20 2.392(12) . ?
Ce2 O22 2.513(10) . ?
Ce2 O26 2.431(12) . ?
Ce2 O33 2.338(11) . ?
Ce2 O41 2.301(11) . ?
Re1 O21 1.735(12) . ?
Re1 O22 1.739(10) . ?
Re1 O23 1.709(11) . ?
Re1 O24 1.683(14) . ?
Re2 O25 1.727(10) . ?
Re2 O26 1.744(12) . ?
Re2 O27 1.709(19) . ?
Re2 O28 1.689(14) . ?
Re3 O29 1.767(12) . ?
Re3 O30 1.691(17) . ?
Re3 O31 1.710(15) . ?
Re3 O32 1.685(15) . ?
Re4 O33 1.759(11) . ?
Re4 O34 1.706(13) . ?
Re4 O35 1.700(13) . ?
Re4 O36 1.714(13) . ?
Re5 O37 1.739(12) . ?
Re5 O38 1.684(15) . ?
Re5 O39 1.682(17) . ?
Re5 O40 1.696(18) . ?
Re6 O41 1.755(11) . ?
Re6 O42 1.686(12) . ?
Re6 O43 1.716(14) . ?
Re6 O44 1.698(12) . ?
Co1 P1 2.162(5) . ?
Co1 P2 2.162(4) . ?
Co1 P3 2.154(4) . ?
Co1 C1 2.082(15) . ?
Co1 C2 2.072(16) . ?
Co1 C3 2.077(18) . ?
Co1 C4 2.066(17) . ?
Co1 C5 2.086(13) . ?
Co2 P4 2.164(4) . ?
Co2 P5 2.166(4) . ?
Co2 P6 2.159(4) . ?
Co2 C6 2.080(15) . ?
Co2 C7 2.084(14) . ?
Co2 C8 2.064(16) . ?
Co2 C9 2.035(18) . ?
Co2 C10 2.103(15) . ?
P1 O1 1.579(12) . ?
P1 O2 1.604(11) . ?
P1 O7 1.537(10) . ?
P2 O3 1.57(3) . ?
P2 O3A 1.63(3) . ?
P2 O4 1.587(16) . ?
P2 O4A 1.621(16) . ?
P2 O8 1.526(12) . ?
P3 O5 1.569(14) . ?
P3 O6 1.569(13) . ?
P3 O9 1.528(10) . ?
P4 O11 1.584(11) . ?
P4 O12 1.584(12) . ?
P4 O17 1.539(10) . ?
P5 O13A 1.597(16) . ?
P5 O13 1.591(14) . ?
P5 O14 1.590(10) . ?
P5 O18 1.540(10) . ?
P6 O15 1.592(11) . ?
P6 O16 1.576(13) . ?
P6 O19 1.547(10) . ?
O1 C11 1.461(19) . ?
O2 C13 1.48(2) . ?
O3 C15 1.41(2) . ?
O3A C15A 1.40(2) . ?
O4 C17 1.448(17) . ?
O4A C17A 1.47(2) . ?
O5 C19 1.39(4) . ?
O5 C19A 1.38(5) . ?
O6 C21 1.45(2) . ?
O11 C31 1.44(2) . ?
O12 C33 1.480(19) . ?
O13A C35A 1.45(2) . ?
O13 C35 1.435(17) . ?
O14 C37 1.48(2) . ?
O15 C39 1.448(19) . ?
O16 C41 1.50(3) . ?
O16 C41A 1.43(4) . ?
C1 C2 1.42(3) . ?
C1 C5 1.43(2) . ?
C2 C3 1.44(3) . ?
C3 C4 1.42(2) . ?
C4 C5 1.40(3) . ?
C6 C7 1.43(3) . ?
C6 C10 1.41(3) . ?
C7 C8 1.37(3) . ?
C8 C9 1.43(3) . ?
C9 C10 1.39(3) . ?
C11 C12 1.517(17) . ?
C13 C14 1.505(16) . ?
C15 C16 1.53(2) . ?
C15A C16A 1.51(2) . ?
C17 C18 1.513(19) . ?
C17A C18A 1.52(2) . ?
C19 C20 1.51(2) . ?
C19A C20A 1.52(2) . ?
C21 C22 1.497(18) . ?
C31 C32 1.512(17) . ?
C33 C34 1.510(18) . ?
C33 C34A 1.51(7) . ?
C35 C36 1.515(19) . ?
C35A C36A 1.52(2) . ?
C37 C38 1.514(15) . ?
C39 C40 1.510(14) . ?
C41 C42 1.516(19) . ?
C41A C42A 1.52(2) . ?
N1S C2S 1.10(3) . ?
C2S C3S 1.42(4) . ?
N11S C12S 1.12(3) . ?
C12S C13S 1.46(2) . ?
N21S C22S 1.13(3) . ?
C22S C23S 1.48(4) . ?
N31S C32S 1.16(3) . ?
C32S C33S 1.42(3) . ?

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 O8 78.3(5) . . ?
O7 Ce1 O9 77.9(4) . . ?
O7 Ce1 O10 98.5(5) . . ?
O7 Ce1 O21 71.9(4) . . ?
O7 Ce1 O25 139.0(4) . . ?
O7 Ce1 O29 91.0(4) . . ?
O7 Ce1 O37 152.0(4) . . ?
O8 Ce1 O10 68.9(5) . . ?
O8 Ce1 O21 125.6(5) . . ?
O8 Ce1 O25 129.9(4) . . ?
O8 Ce1 O29 152.8(5) . . ?
O8 Ce1 O37 81.2(5) . . ?
O9 Ce1 O8 76.6(5) . . ?
O9 Ce1 O10 145.2(4) . . ?
O9 Ce1 O21 135.9(4) . . ?
O9 Ce1 O25 131.6(4) . . ?
O9 Ce1 O29 76.7(5) . . ?
O9 Ce1 O37 79.0(4) . . ?
O10 Ce1 O21 71.9(5) . . ?
O10 Ce1 O25 72.5(4) . . ?
O21 Ce1 O25 67.3(4) . . ?
O29 Ce1 O10 138.0(5) . . ?
O29 Ce1 O21 72.6(5) . . ?
O29 Ce1 O25 73.7(4) . . ?
O29 Ce1 O37 98.8(5) . . ?
O37 Ce1 O10 91.5(5) . . ?
O37 Ce1 O21 136.1(4) . . ?
O37 Ce1 O25 69.0(4) . . ?
O17 Ce2 O20 70.3(4) . . ?
O17 Ce2 O22 129.8(3) . . ?
O17 Ce2 O26 126.5(4) . . ?
O17 Ce2 O33 151.5(4) . . ?
O17 Ce2 O41 79.6(4) . . ?
O18 Ce2 O17 78.8(4) . . ?
O18 Ce2 O19 77.8(4) . . ?
O18 Ce2 O20 99.2(5) . . ?
O18 Ce2 O22 139.9(4) . . ?
O18 Ce2 O26 72.5(4) . . ?
O18 Ce2 O33 92.7(4) . . ?
O18 Ce2 O41 151.2(4) . . ?
O19 Ce2 O17 77.4(4) . . ?
O19 Ce2 O20 147.5(4) . . ?
O19 Ce2 O22 129.9(4) . . ?
O19 Ce2 O26 135.4(4) . . ?
O19 Ce2 O33 74.3(4) . . ?
O19 Ce2 O41 79.2(4) . . ?
O20 Ce2 O22 72.3(4) . . ?
O20 Ce2 O26 71.0(4) . . ?
O26 Ce2 O22 67.7(4) . . ?
O33 Ce2 O20 138.1(4) . . ?
O33 Ce2 O22 72.8(4) . . ?
O33 Ce2 O26 74.8(5) . . ?
O41 Ce2 O20 91.1(5) . . ?
O41 Ce2 O22 68.8(4) . . ?
O41 Ce2 O26 136.2(4) . . ?
O41 Ce2 O33 97.3(5) . . ?
O21 Re1 O22 108.6(5) . . ?
O23 Re1 O21 109.1(6) . . ?
O23 Re1 O22 109.4(5) . . ?
O24 Re1 O21 108.0(7) . . ?
O24 Re1 O22 110.7(7) . . ?
O24 Re1 O23 110.8(7) . . ?
O25 Re2 O26 111.9(5) . . ?
O27 Re2 O25 110.9(8) . . ?
O27 Re2 O26 108.1(9) . . ?
O28 Re2 O25 107.6(7) . . ?
O28 Re2 O26 108.6(7) . . ?
O28 Re2 O27 109.6(12) . . ?
O30 Re3 O29 109.2(8) . . ?
O30 Re3 O31 108.6(8) . . ?
O31 Re3 O29 112.1(6) . . ?
O32 Re3 O29 110.6(8) . . ?
O32 Re3 O30 107.2(11) . . ?
O32 Re3 O31 109.0(8) . . ?
O34 Re4 O33 110.4(7) . . ?
O34 Re4 O36 107.9(7) . . ?
O35 Re4 O33 109.1(7) . . ?
O35 Re4 O34 109.9(7) . . ?
O35 Re4 O36 108.9(7) . . ?
O36 Re4 O33 110.7(6) . . ?
O38 Re5 O37 109.3(7) . . ?
O38 Re5 O40 110.2(10) . . ?
O39 Re5 O37 111.3(9) . . ?
O39 Re5 O38 108.4(10) . . ?
O39 Re5 O40 107.1(11) . . ?
O40 Re5 O37 110.6(9) . . ?
O42 Re6 O41 110.5(7) . . ?
O42 Re6 O43 109.0(8) . . ?
O42 Re6 O44 109.5(7) . . ?
O43 Re6 O41 110.6(6) . . ?
O44 Re6 O41 109.0(7) . . ?
O44 Re6 O43 108.2(7) . . ?
P2 Co1 P1 91.52(17) . . ?
P3 Co1 P1 91.43(16) . . ?
P3 Co1 P2 93.04(17) . . ?
C1 Co1 P1 96.7(5) . . ?
C1 Co1 P2 108.0(5) . . ?
C1 Co1 P3 157.2(5) . . ?
C1 Co1 C5 40.0(7) . . ?
C2 Co1 P1 132.9(6) . . ?
C2 Co1 P2 88.2(5) . . ?
C2 Co1 P3 135.6(6) . . ?
C2 Co1 C1 40.0(7) . . ?
C2 Co1 C3 40.7(7) . . ?
C2 Co1 C5 67.5(7) . . ?
C3 Co1 P1 158.0(5) . . ?
C3 Co1 P2 107.7(5) . . ?
C3 Co1 P3 98.0(5) . . ?
C3 Co1 C1 67.7(7) . . ?
C3 Co1 C5 67.7(7) . . ?
C4 Co1 P1 120.3(6) . . ?
C4 Co1 P2 147.8(6) . . ?
C4 Co1 P3 91.1(6) . . ?
C4 Co1 C1 66.4(8) . . ?
C4 Co1 C2 67.1(7) . . ?
C4 Co1 C3 40.1(7) . . ?
C4 Co1 C5 39.3(8) . . ?
C5 Co1 P1 90.4(5) . . ?
C5 Co1 P2 147.9(5) . . ?
C5 Co1 P3 119.0(5) . . ?
P4 Co2 P5 93.55(16) . . ?
P6 Co2 P4 91.18(15) . . ?
P6 Co2 P5 91.72(16) . . ?
C6 Co2 P4 108.0(5) . . ?
C6 Co2 P5 98.3(5) . . ?
C6 Co2 P6 157.6(5) . . ?
C6 Co2 C7 40.2(7) . . ?
C6 Co2 C10 39.5(7) . . ?
C7 Co2 P4 148.2(5) . . ?
C7 Co2 P5 92.3(5) . . ?
C7 Co2 P6 119.9(5) . . ?
C7 Co2 C10 66.9(7) . . ?
C8 Co2 P4 145.3(6) . . ?
C8 Co2 P5 120.9(6) . . ?
C8 Co2 P6 91.4(5) . . ?
C8 Co2 C6 66.3(7) . . ?
C8 Co2 C7 38.6(7) . . ?
C8 Co2 C10 67.0(8) . . ?
C9 Co2 P4 104.6(7) . . ?
C9 Co2 P5 159.0(6) . . ?
C9 Co2 P6 98.3(6) . . ?
C9 Co2 C6 66.3(8) . . ?
C9 Co2 C7 66.7(7) . . ?
C9 Co2 C8 40.9(8) . . ?
C9 Co2 C10 39.3(9) . . ?
C10 Co2 P4 87.0(5) . . ?
C10 Co2 P5 134.0(6) . . ?
C10 Co2 P6 134.3(6) . . ?
O1 P1 Co1 110.0(5) . . ?
O1 P1 O2 101.8(7) . . ?
O2 P1 Co1 112.3(5) . . ?
O7 P1 Co1 116.1(5) . . ?
O7 P1 O1 108.3(6) . . ?
O7 P1 O2 107.3(7) . . ?
O3 P2 Co1 117.0(10) . . ?
O3 P2 O3A 23.7(11) . . ?
O3 P2 O4 102.2(16) . . ?
O3 P2 O4A 114.6(14) . . ?
O3A P2 Co1 102.8(9) . . ?
O4 P2 Co1 114.8(11) . . ?
O4 P2 O3A 93.0(15) . . ?
O4 P2 O4A 12.7(14) . . ?
O4A P2 Co1 109.0(9) . . ?
O4A P2 O3A 105.5(15) . . ?
O8 P2 Co1 118.0(5) . . ?
O8 P2 O3 93.6(13) . . ?
O8 P2 O3A 117.4(12) . . ?
O8 P2 O4 108.4(11) . . ?
O8 P2 O4A 103.5(11) . . ?
O5 P3 Co1 115.2(7) . . ?
O5 P3 O6 99.3(9) . . ?
O6 P3 Co1 108.1(5) . . ?
O9 P3 Co1 117.0(5) . . ?
O9 P3 O5 106.7(7) . . ?
O9 P3 O6 108.9(8) . . ?
O11 P4 Co2 111.6(5) . . ?
O11 P4 O12 101.7(7) . . ?
O12 P4 Co2 108.2(4) . . ?
O17 P4 Co2 117.3(4) . . ?
O17 P4 O11 107.9(6) . . ?
O17 P4 O12 109.0(7) . . ?
O13A P5 Co2 118.1(15) . . ?
O13 P5 Co2 112.8(11) . . ?
O13 P5 O13A 9.4(18) . . ?
O14 P5 Co2 108.5(4) . . ?
O14 P5 O13A 103.7(14) . . ?
O14 P5 O13 99.2(10) . . ?
O18 P5 Co2 116.8(4) . . ?
O18 P5 O13A 100.4(16) . . ?
O18 P5 O13 109.8(11) . . ?
O18 P5 O14 108.1(6) . . ?
O15 P6 Co2 114.4(4) . . ?
O16 P6 Co2 109.0(5) . . ?
O16 P6 O15 100.8(7) . . ?
O19 P6 Co2 116.4(5) . . ?
O19 P6 O15 106.5(6) . . ?
O19 P6 O16 108.5(7) . . ?
C11 O1 P1 119.8(11) . . ?
C13 O2 P1 123.0(10) . . ?
C15 O3 P2 121(3) . . ?
C15A O3A P2 119(2) . . ?
C17 O4 P2 121(2) . . ?
C17A O4A P2 116(2) . . ?
C19 O5 P3 121.6(19) . . ?
C19A O5 P3 133(2) . . ?
C19A O5 C19 26(2) . . ?
C21 O6 P3 124.0(13) . . ?
P1 O7 Ce1 141.4(7) . . ?
P2 O8 Ce1 138.6(7) . . ?
P3 O9 Ce1 140.6(7) . . ?
C31 O11 P4 126.7(10) . . ?
C33 O12 P4 120.3(11) . . ?
C35A O13A P5 124(3) . . ?
C35 O13 P5 122.1(19) . . ?
C37 O14 P5 119.1(9) . . ?
C39 O15 P6 123.1(11) . . ?
C41 O16 P6 114.0(14) . . ?
C41A O16 P6 129.2(19) . . ?
C41A O16 C41 24.7(17) . . ?
P4 O17 Ce2 139.3(6) . . ?
P5 O18 Ce2 139.9(7) . . ?
P6 O19 Ce2 140.3(6) . . ?
Re1 O21 Ce1 159.2(7) . . ?
Re1 O22 Ce2 149.5(6) . . ?
Re2 O25 Ce1 158.2(6) . . ?
Re2 O26 Ce2 164.8(7) . . ?
Re3 O29 Ce1 146.9(7) . . ?
Re4 O33 Ce2 152.7(8) . . ?
Re5 O37 Ce1 151.7(9) . . ?
Re6 O41 Ce2 148.4(6) . . ?
C2 C1 Co1 69.6(9) . . ?
C2 C1 C5 108.4(16) . . ?
C5 C1 Co1 70.1(8) . . ?
C1 C2 Co1 70.4(9) . . ?
C1 C2 C3 108.0(15) . . ?
C3 C2 Co1 69.8(9) . . ?
C2 C3 Co1 69.5(10) . . ?
C4 C3 Co1 69.6(10) . . ?
C4 C3 C2 106.0(18) . . ?
C3 C4 Co1 70.3(10) . . ?
C5 C4 Co1 71.1(10) . . ?
C5 C4 C3 110.5(17) . . ?
C1 C5 Co1 69.9(8) . . ?
C4 C5 Co1 69.6(9) . . ?
C4 C5 C1 107.1(16) . . ?
C7 C6 Co2 70.0(9) . . ?
C10 C6 Co2 71.1(8) . . ?
C10 C6 C7 108.4(16) . . ?
C6 C7 Co2 69.8(8) . . ?
C8 C7 Co2 69.9(9) . . ?
C8 C7 C6 108.0(15) . . ?
C7 C8 Co2 71.5(9) . . ?
C7 C8 C9 107.8(17) . . ?
C9 C8 Co2 68.5(10) . . ?
C8 C9 Co2 70.6(10) . . ?
C10 C9 Co2 73.0(10) . . ?
C10 C9 C8 109.0(17) . . ?
C6 C10 Co2 69.4(9) . . ?
C9 C10 Co2 67.7(10) . . ?
C9 C10 C6 106.7(17) . . ?
O1 C11 C12 106.9(16) . . ?
O2 C13 C14 103.8(15) . . ?
O3 C15 C16 105(3) . . ?
O3A C15A C16A 107(4) . . ?
O4 C17 C18 106(2) . . ?
O4A C17A C18A 102(3) . . ?
O5 C19 C20 113(4) . . ?
O5 C19A C20A 109(4) . . ?
O6 C21 C22 107.1(19) . . ?
O11 C31 C32 107.0(16) . . ?
O12 C33 C34 108(2) . . ?
O12 C33 C34A 99(3) . . ?
C34 C33 C34A 46(3) . . ?
O13 C35 C36 112(2) . . ?
O13A C35A C36A 153(10) . . ?
O14 C37 C38 106.9(14) . . ?
O15 C39 C40 111.8(13) . . ?
O16 C41 C42 106(3) . . ?
O16 C41A C42A 108(3) . . ?
N1S C2S C3S 176(3) . . ?
N11S C12S C13S 178(3) . . ?
N21S C22S C23S 180(3) . . ?
N31S C32S C33S 179(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10A O35 0.85 1.87 2.673(18) 156.7 .
O10 H10B N1S 0.85 2.06 2.82(2) 148.0 .
O20 H20A N11S 0.85 1.96 2.75(2) 154.4 1_455
O20 H20B O32 0.85 1.87 2.689(19) 162.7 .

####################################################################### 
# 
# 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_colin7a
_database_code_depnum_ccdc_archive 'CCDC 1451006'
_audit_update_record             
;
2016-01-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_audit_creation_date             2015-07-22
_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         
'C68 H140 Ce4 Co4 O53 P12 V4, 0.33(C6 H14), 0.67(C6 H12), 0.5(O H2)'
_chemical_formula_sum            'C74 H153.67 Ce4 Co4 O53.50 P12 V4'
_chemical_formula_weight         3271.23
_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 0.0181 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'
Co Co -2.3653 3.6143 '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'
V V 0.0687 2.1097 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.0185(8)
_cell_length_b                   17.4325(4)
_cell_length_c                   24.4487(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.710(3)
_cell_angle_gamma                90
_cell_volume                     12999.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13179
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      73.9200
_cell_measurement_theta_min      4.4070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78083
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow

_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6551
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0503

_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35670

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         4.893
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   57.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega -108.00  -22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000 -150.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega  -94.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  125.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   96.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00  135.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  120.0000 99

#__ type_ start__ end____ width___ exp.time_
 10 omega   67.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   58.00  166.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000 -120.0000 108

#__ type_ start__ end____ width___ exp.time_
 13 omega   80.00  173.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -60.0000 93
;
_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      0.0089467000
_diffrn_orient_matrix_UB_12      0.0844291000
_diffrn_orient_matrix_UB_13      -0.0111829000
_diffrn_orient_matrix_UB_21      -0.0179715000
_diffrn_orient_matrix_UB_22      0.0251287000
_diffrn_orient_matrix_UB_23      0.0489975000
_diffrn_orient_matrix_UB_31      0.0463449000
_diffrn_orient_matrix_UB_32      -0.0068970000
_diffrn_orient_matrix_UB_33      0.0429815000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9229
_reflns_number_total             11528
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.36.32 (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    '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         1.353
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.114
_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     706
_refine_ls_number_reflns         11528
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1222
_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
 C3S-C2S = C1S-C2S
 1.5 with sigma of 0.02
 C13S-C14S \\sim C14S-C15S \\sim C15S-C11S \\sim C12S-C11S \\sim C13S-C12S
 with sigma of 0.02
3. Others
 Fixed Sof: C19(0.55) H19A(0.55) H19B(0.55) C19A(0.45) H19C(0.45) H19D(0.45)
 C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C1S(0.33333) H1SA(0.33333) H1SB(0.33333) H1SC(0.33333) C2S(0.33333)
 H2SA(0.33333) H2SB(0.33333) C3S(0.33333) H3SA(0.33333) H3SB(0.33333)
 C11S(0.33333) C12S(0.33333) C13S(0.33333) C14S(0.33333) C15S(0.33333)
 C16S(0.33333) O1W(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,
 H19B), C19A(H19C,H19D), C21(H21A,H21B), C31(H31A,H31B), C33(H33A,H33B),
 C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C2S(H2SA,H2SB),
  C3S(H3SA,H3SB)
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)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C22(H22A,H22B,H22C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C1S(H1SA,H1SB,H1SC)
;
_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 0.05451(2) 0.53303(2) 0.23824(2) 0.02926(9) Uani 1 1 d . . . . .
Ce2 Ce 0.05676(2) 0.72820(2) 0.29728(2) 0.03044(9) Uani 1 1 d . . . . .
Co1 Co 0.14882(3) 0.36400(5) 0.20822(4) 0.0368(2) Uani 1 1 d . . . . .
Co2 Co 0.16114(3) 0.89318(6) 0.38907(4) 0.0424(2) Uani 1 1 d . . . . .
V1 V 0.02906(3) 0.69200(5) 0.16139(4) 0.0330(2) Uani 1 1 d . . . . .
V2 V 0.03742(3) 0.57089(6) 0.36104(4) 0.0328(2) Uani 1 1 d . . . . .
P1 P 0.14835(5) 0.48588(9) 0.19045(7) 0.0395(3) Uani 1 1 d . . . . .
P2 P 0.07929(5) 0.36266(9) 0.16378(7) 0.0405(3) Uani 1 1 d . . . . .
P3 P 0.13710(5) 0.38412(9) 0.28960(7) 0.0411(3) Uani 1 1 d . . . . .
P4 P 0.09521(6) 0.89191(10) 0.39467(7) 0.0474(4) Uani 1 1 d . . . . .
P5 P 0.13851(5) 0.87640(9) 0.29695(6) 0.0385(3) Uani 1 1 d . . . . .
P6 P 0.16557(5) 0.77068(9) 0.40044(6) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.19660(13) 0.5218(3) 0.20080(19) 0.0496(11) Uani 1 1 d . . . . .
O2 O 0.13012(14) 0.4971(3) 0.12281(18) 0.0485(10) Uani 1 1 d . . . . .
O3 O 0.06947(14) 0.3546(3) 0.09637(19) 0.0508(11) Uani 1 1 d . . . . .
O4 O 0.06173(15) 0.2823(3) 0.1800(2) 0.0602(13) Uani 1 1 d . . . . .
O5 O 0.1373(2) 0.3045(3) 0.3211(3) 0.0717(16) Uani 1 1 d . . . . .
O6 O 0.18009(15) 0.4224(3) 0.33305(19) 0.0594(13) Uani 1 1 d . . . . .
O7 O 0.12413(12) 0.5371(2) 0.22099(18) 0.0389(9) Uani 1 1 d . . . . .
O8 O 0.05217(13) 0.4277(2) 0.17502(18) 0.0460(10) Uani 1 1 d . . . . .
O9 O 0.09687(14) 0.4282(3) 0.29219(18) 0.0487(11) Uani 1 1 d . . . . .
O10 O 0.0000 0.6296(3) 0.2500 0.0404(13) Uani 1 2 d S T P . .
O11 O 0.09805(19) 0.8857(4) 0.4607(2) 0.0780(17) Uani 1 1 d . . . . .
O12 O 0.07247(19) 0.9737(3) 0.3801(3) 0.0744(16) Uani 1 1 d . . . . .
O13 O 0.13096(18) 0.9591(3) 0.2689(2) 0.0624(14) Uani 1 1 d . . . . .
O14 O 0.17779(14) 0.8457(3) 0.27423(19) 0.0486(11) Uani 1 1 d . . . . .
O15 O 0.21221(13) 0.7470(3) 0.39405(19) 0.0473(10) Uani 1 1 d . . . . .
O16 O 0.17168(16) 0.7461(3) 0.46546(19) 0.0585(13) Uani 1 1 d . . . . .
O17 O 0.06390(15) 0.8327(3) 0.3616(2) 0.0539(12) Uani 1 1 d . . . . .
O18 O 0.09880(13) 0.8282(2) 0.27037(16) 0.0400(9) Uani 1 1 d . . . . .
O19 O 0.13044(12) 0.7208(2) 0.36171(17) 0.0416(10) Uani 1 1 d . . . . .
O20 O 0.02340(11) 0.5838(2) 0.14787(14) 0.0301(8) Uani 1 1 d . . . . .
O21 O 0.07548(11) 0.6653(2) 0.22501(15) 0.0305(8) Uani 1 1 d . . . . .
O22 O 0.01537(12) 0.7666(2) 0.20499(15) 0.0324(8) Uani 1 1 d . . . . .
O23 O 0.04812(15) 0.7314(3) 0.11485(18) 0.0469(10) Uani 1 1 d . . . . .
O24 O 0.01975(11) 0.4943(2) 0.30651(15) 0.0303(8) Uani 1 1 d . . . . .
O25 O 0.07982(11) 0.5951(2) 0.32658(15) 0.0313(8) Uani 1 1 d . . . . .
O26 O 0.03361(12) 0.6792(2) 0.37096(15) 0.0319(8) Uani 1 1 d . . . . .
O27 O 0.06024(13) 0.5314(3) 0.42216(16) 0.0439(10) Uani 1 1 d . . . . .
C1 C 0.2132(2) 0.3461(4) 0.2075(3) 0.0538(17) Uani 1 1 d . . . . .
H1 H 0.2362 0.3829 0.2156 0.065 Uiso 1 1 calc R . . . .
C2 C 0.1832(2) 0.3309(5) 0.1534(3) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.1817 0.3569 0.1187 0.074 Uiso 1 1 calc R . . . .
C3 C 0.1561(2) 0.2710(5) 0.1595(4) 0.068(2) Uani 1 1 d . . . . .
H3 H 0.1336 0.2484 0.1291 0.082 Uiso 1 1 calc R . . . .
C4 C 0.1671(3) 0.2494(4) 0.2174(4) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.1533 0.2110 0.2334 0.080 Uiso 1 1 calc R . . . .
C5 C 0.2034(2) 0.2972(5) 0.2475(3) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.2182 0.2959 0.2876 0.073 Uiso 1 1 calc R . . . .
C6 C 0.1734(3) 1.0015(4) 0.4277(3) 0.0587(19) Uani 1 1 d . . . . .
H6 H 0.1515 1.0371 0.4298 0.070 Uiso 1 1 calc R . . . .
C7 C 0.1925(3) 0.9980(5) 0.3843(4) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.1866 1.0305 0.3516 0.085 Uiso 1 1 calc R . . . .
C8 C 0.2233(3) 0.9354(6) 0.3981(5) 0.090(4) Uani 1 1 d . . . . .
H8 H 0.2412 0.9185 0.3758 0.109 Uiso 1 1 calc R . . . .
C9 C 0.2221(3) 0.9032(5) 0.4513(4) 0.079(3) Uani 1 1 d . . . . .
H9 H 0.2392 0.8615 0.4711 0.095 Uiso 1 1 calc R . . . .
C10 C 0.1915(3) 0.9437(5) 0.4686(3) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.1838 0.9345 0.5026 0.072 Uiso 1 1 calc R . . . .
C11 C 0.2232(2) 0.5413(5) 0.2581(3) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.2253 0.4971 0.2842 0.078 Uiso 1 1 calc R . . . .
H11B H 0.2101 0.5851 0.2729 0.078 Uiso 1 1 calc R . . . .
C12 C 0.2677(3) 0.5623(6) 0.2546(4) 0.087(3) Uani 1 1 d . . . . .
H12A H 0.2647 0.6007 0.2245 0.130 Uiso 1 1 calc GR . . . .
H12B H 0.2821 0.5164 0.2456 0.130 Uiso 1 1 calc GR . . . .
H12C H 0.2854 0.5833 0.2916 0.130 Uiso 1 1 calc GR . . . .
C13 C 0.1176(3) 0.5738(4) 0.0991(3) 0.0578(18) Uani 1 1 d . . . . .
H13A H 0.1367 0.6128 0.1241 0.069 Uiso 1 1 calc R . . . .
H13B H 0.0869 0.5846 0.0973 0.069 Uiso 1 1 calc R . . . .
C14 C 0.1223(3) 0.5776(5) 0.0409(4) 0.078(3) Uani 1 1 d . . . . .
H14A H 0.1026 0.5402 0.0160 0.117 Uiso 1 1 calc GR . . . .
H14B H 0.1527 0.5657 0.0429 0.117 Uiso 1 1 calc GR . . . .
H14C H 0.1149 0.6292 0.0252 0.117 Uiso 1 1 calc GR . . . .
C15 C 0.0432(2) 0.4086(5) 0.0539(3) 0.0608(19) Uani 1 1 d . . . . .
H15A H 0.0624 0.4357 0.0353 0.073 Uiso 1 1 calc R . . . .
H15B H 0.0302 0.4473 0.0735 0.073 Uiso 1 1 calc R . . . .
C16 C 0.0080(3) 0.3690(7) 0.0098(4) 0.107(4) Uani 1 1 d . . . . .
H16A H -0.0081 0.4061 -0.0190 0.160 Uiso 1 1 calc GR . . . .
H16B H -0.0121 0.3449 0.0279 0.160 Uiso 1 1 calc GR . . . .
H16C H 0.0208 0.3295 -0.0088 0.160 Uiso 1 1 calc GR . . . .
C17 C 0.0155(3) 0.2675(6) 0.1615(6) 0.105(4) Uani 1 1 d . . . . .
H17A H 0.0023 0.2842 0.1212 0.127 Uiso 1 1 calc R . . . .
H17B H 0.0010 0.2956 0.1859 0.127 Uiso 1 1 calc R . . . .
C18 C 0.0101(4) 0.1856(8) 0.1665(8) 0.149(6) Uani 1 1 d . . . . .
H18A H 0.0283 0.1584 0.1469 0.223 Uiso 1 1 calc GR . . . .
H18B H -0.0207 0.1718 0.1487 0.223 Uiso 1 1 calc GR . . . .
H18C H 0.0192 0.1711 0.2071 0.223 Uiso 1 1 calc GR . . . .
C19 C 0.1071(7) 0.2567(12) 0.3200(9) 0.095(6) Uiso 0.55 1 d . . . A 1
H19A H 0.0887 0.2499 0.2796 0.114 Uiso 0.55 1 calc R . . A 1
H19B H 0.0882 0.2787 0.3414 0.114 Uiso 0.55 1 calc R . . A 1
C19A C 0.1166(10) 0.2892(17) 0.3642(13) 0.116(9) Uiso 0.45 1 d . . . A 2
H19C H 0.0856 0.3057 0.3514 0.139 Uiso 0.45 1 calc R . . A 2
H19D H 0.1320 0.3160 0.4005 0.139 Uiso 0.45 1 calc R . . A 2
C20 C 0.1230(9) 0.1772(15) 0.3453(11) 0.106(8) Uiso 0.5 1 d . . . A 1
H20A H 0.1374 0.1509 0.3205 0.159 Uiso 0.5 1 calc GR . . A 1
H20B H 0.0979 0.1467 0.3477 0.159 Uiso 0.5 1 calc GR . . A 1
H20C H 0.1439 0.1834 0.3837 0.159 Uiso 0.5 1 calc GR . . A 1
C20A C 0.1203(8) 0.1976(14) 0.3725(10) 0.094(7) Uiso 0.5 1 d . . . A 2
H20D H 0.0936 0.1734 0.3479 0.142 Uiso 0.5 1 calc GR . . A 2
H20E H 0.1240 0.1849 0.4127 0.142 Uiso 0.5 1 calc GR . . A 2
H20F H 0.1457 0.1789 0.3620 0.142 Uiso 0.5 1 calc GR . . A 2
C21 C 0.1769(3) 0.4637(6) 0.3818(4) 0.085(3) Uani 1 1 d . . . . .
H21A H 0.1683 0.5173 0.3705 0.101 Uiso 1 1 calc R . . . .
H21B H 0.1538 0.4403 0.3956 0.101 Uiso 1 1 calc R . . . .
C22 C 0.2166(5) 0.4632(7) 0.4261(5) 0.134(6) Uani 1 1 d . . . . .
H22A H 0.2388 0.4908 0.4137 0.200 Uiso 1 1 calc GR . . . .
H22B H 0.2261 0.4102 0.4356 0.200 Uiso 1 1 calc GR . . . .
H22C H 0.2127 0.4884 0.4600 0.200 Uiso 1 1 calc GR . . . .
C31 C 0.0586(4) 0.8752(8) 0.4763(4) 0.107(4) Uani 1 1 d . . . . .
H31A H 0.0406 0.8345 0.4522 0.128 Uiso 1 1 calc R . . . .
H31B H 0.0414 0.9233 0.4693 0.128 Uiso 1 1 calc R . . . .
C32 C 0.0693(5) 0.8538(9) 0.5373(5) 0.135(5) Uani 1 1 d . . . . .
H32A H 0.0827 0.8027 0.5431 0.203 Uiso 1 1 calc GR . . . .
H32B H 0.0424 0.8531 0.5485 0.203 Uiso 1 1 calc GR . . . .
H32C H 0.0899 0.8912 0.5608 0.203 Uiso 1 1 calc GR . . . .
C33 C 0.0404(5) 0.9872(9) 0.3273(6) 0.144(6) Uani 1 1 d . . . . .
H33A H 0.0469 0.9570 0.2965 0.173 Uiso 1 1 calc R . . . .
H33B H 0.0398 1.0423 0.3171 0.173 Uiso 1 1 calc R . . . .
C34 C -0.0072(6) 0.9613(12) 0.3342(7) 0.219(12) Uani 1 1 d . . . . .
H34A H -0.0051 0.9086 0.3489 0.329 Uiso 1 1 calc GR . . . .
H34B H -0.0297 0.9638 0.2968 0.329 Uiso 1 1 calc GR . . . .
H34C H -0.0150 0.9959 0.3612 0.329 Uiso 1 1 calc GR . . . .
C35 C 0.1177(5) 0.9658(6) 0.2071(4) 0.123(5) Uani 1 1 d . . . . .
H35A H 0.0904 0.9367 0.1896 0.148 Uiso 1 1 calc R . . . .
H35B H 0.1409 0.9457 0.1918 0.148 Uiso 1 1 calc R . . . .
C36 C 0.1104(4) 1.0510(6) 0.1940(5) 0.112(4) Uani 1 1 d . . . . .
H36A H 0.0970 1.0581 0.1526 0.169 Uiso 1 1 calc GR . . . .
H36B H 0.1386 1.0778 0.2064 0.169 Uiso 1 1 calc GR . . . .
H36C H 0.0910 1.0717 0.2145 0.169 Uiso 1 1 calc GR . . . .
C37 C 0.1803(3) 0.7644(6) 0.2556(4) 0.079(3) Uani 1 1 d . . . . .
H37A H 0.2106 0.7448 0.2715 0.094 Uiso 1 1 calc R . . . .
H37B H 0.1606 0.7314 0.2697 0.094 Uiso 1 1 calc R . . . .
C38 C 0.1678(3) 0.7634(7) 0.1965(5) 0.103(4) Uani 1 1 d . . . . .
H38A H 0.1367 0.7770 0.1813 0.154 Uiso 1 1 calc GR . . . .
H38B H 0.1724 0.7120 0.1833 0.154 Uiso 1 1 calc GR . . . .
H38C H 0.1853 0.8006 0.1829 0.154 Uiso 1 1 calc GR . . . .
C39 C 0.2234(2) 0.6664(4) 0.3949(3) 0.0537(17) Uani 1 1 d . . . . .
H39A H 0.2038 0.6401 0.3608 0.064 Uiso 1 1 calc R . . . .
H39B H 0.2203 0.6416 0.4298 0.064 Uiso 1 1 calc R . . . .
C40 C 0.2702(2) 0.6620(4) 0.3943(3) 0.0496(16) Uani 1 1 d . . . . .
H40A H 0.2727 0.6859 0.3591 0.074 Uiso 1 1 calc GR . . . .
H40B H 0.2792 0.6081 0.3955 0.074 Uiso 1 1 calc GR . . . .
H40C H 0.2892 0.6890 0.4278 0.074 Uiso 1 1 calc GR . . . .
C41 C 0.1386(2) 0.7050(5) 0.4840(3) 0.063(2) Uani 1 1 d . . . . .
H41A H 0.1095 0.7114 0.4550 0.075 Uiso 1 1 calc R . . . .
H41B H 0.1370 0.7269 0.5207 0.075 Uiso 1 1 calc R . . . .
C42 C 0.1492(2) 0.6232(5) 0.4917(4) 0.069(2) Uani 1 1 d . . . . .
H42A H 0.1502 0.6013 0.4553 0.104 Uiso 1 1 calc GR . . . .
H42B H 0.1268 0.5968 0.5044 0.104 Uiso 1 1 calc GR . . . .
H42C H 0.1779 0.6169 0.5208 0.104 Uiso 1 1 calc GR . . . .
C1S C 0.2408(6) 0.6687(11) 0.1113(6) 0.041(4) Uiso 0.3333 1 d D . . . .
H1SA H 0.2315 0.6176 0.1196 0.062 Uiso 0.3333 1 calc GR . . . .
H1SB H 0.2209 0.7074 0.1186 0.062 Uiso 0.3333 1 calc GR . . . .
H1SC H 0.2707 0.6786 0.1360 0.062 Uiso 0.3333 1 calc GR . . . .
C2S C 0.2396(6) 0.6724(9) 0.0507(6) 0.040(4) Uiso 0.3333 1 d D . . . .
H2SA H 0.2592 0.6319 0.0440 0.048 Uiso 0.3333 1 calc R . . . .
H2SB H 0.2095 0.6600 0.0265 0.048 Uiso 0.3333 1 calc R . . . .
C3S C 0.2523(6) 0.7453(9) 0.0309(7) 0.040(4) Uiso 0.3333 1 d D . . . .
H3SA H 0.2835 0.7547 0.0527 0.048 Uiso 0.3333 1 calc R . . . .
H3SB H 0.2349 0.7862 0.0418 0.048 Uiso 0.3333 1 calc R . . . .
C11S C 0.1217(14) 0.887(2) 0.0524(18) 0.133(15) Uiso 0.3333 1 d D . . . .
C12S C 0.0768(13) 0.914(3) 0.0450(18) 0.139(15) Uiso 0.3333 1 d D . . . .
C13S C 0.0561(14) 0.865(2) -0.0039(18) 0.139(15) Uiso 0.3333 1 d D . . . .
C14S C 0.0849(9) 0.798(2) 0.0018(14) 0.098(10) Uiso 0.3333 1 d D . . . .
C15S C 0.1314(9) 0.8123(17) 0.0320(12) 0.085(8) Uiso 0.3333 1 d D . . . .
C16S C 0.1683(13) 0.925(2) 0.0789(16) 0.110(11) Uiso 0.3333 1 d . . . . .
O1W O 0.0736(5) 0.3733(9) 0.3949(6) 0.037(3) Uiso 0.25 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 V1 3.3079(10) . ?
Ce1 V2 3.2784(10) . ?
Ce1 V2 3.2626(9) 2 ?
Ce1 O7 2.392(4) . ?
Ce1 O8 2.386(4) . ?
Ce1 O9 2.414(4) . ?
Ce1 O10 2.503(4) . ?
Ce1 O20 2.306(3) . ?
Ce1 O21 2.451(4) . ?
Ce1 O24 2.393(3) 2 ?
Ce1 O24 2.369(4) . ?
Ce1 O25 2.330(4) . ?
Ce2 V1 3.2295(10) . ?
Ce2 V1 3.2648(10) 2 ?
Ce2 V2 3.3046(10) . ?
Ce2 O10 2.513(4) . ?
Ce2 O17 2.373(4) . ?
Ce2 O18 2.413(4) . ?
Ce2 O19 2.409(4) . ?
Ce2 O21 2.308(4) . ?
Ce2 O22 2.340(3) . ?
Ce2 O22 2.389(4) 2 ?
Ce2 O25 2.473(4) . ?
Ce2 O26 2.310(4) . ?
Co1 P1 2.1679(19) . ?
Co1 P2 2.1599(17) . ?
Co1 P3 2.1625(19) . ?
Co1 C1 2.092(6) . ?
Co1 C2 2.059(7) . ?
Co1 C3 2.065(7) . ?
Co1 C4 2.074(7) . ?
Co1 C5 2.076(6) . ?
Co2 P4 2.157(2) . ?
Co2 P5 2.1658(17) . ?
Co2 P6 2.1526(19) . ?
Co2 C6 2.094(7) . ?
Co2 C7 2.106(7) . ?
Co2 C8 2.069(8) . ?
Co2 C9 2.084(7) . ?
Co2 C10 2.086(6) . ?
V1 Ce2 3.2649(10) 2 ?
V1 V2 2.9292(13) 2 ?
V1 O20 1.915(4) . ?
V1 O21 1.854(3) . ?
V1 O22 1.817(4) . ?
V1 O23 1.600(4) . ?
V1 O26 1.933(4) 2 ?
V2 Ce1 3.2626(9) 2 ?
V2 V1 2.9292(13) 2 ?
V2 O20 1.906(4) 2 ?
V2 O24 1.850(4) . ?
V2 O25 1.851(4) . ?
V2 O26 1.912(4) . ?
V2 O27 1.606(4) . ?
P1 O1 1.614(4) . ?
P1 O2 1.590(4) . ?
P1 O7 1.520(4) . ?
P2 O3 1.587(5) . ?
P2 O4 1.603(5) . ?
P2 O8 1.504(4) . ?
P3 O5 1.587(5) . ?
P3 O6 1.606(5) . ?
P3 O9 1.518(4) . ?
P4 O11 1.593(6) . ?
P4 O12 1.592(6) . ?
P4 O17 1.493(4) . ?
P5 O13 1.583(5) . ?
P5 O14 1.613(5) . ?
P5 O18 1.498(4) . ?
P6 O15 1.602(5) . ?
P6 O16 1.600(5) . ?
P6 O19 1.506(4) . ?
O1 C11 1.442(8) . ?
O2 C13 1.464(8) . ?
O3 C15 1.463(8) . ?
O4 C17 1.434(10) . ?
O5 C19 1.27(2) . ?
O5 C19A 1.43(3) . ?
O6 C21 1.421(10) . ?
O10 Ce1 2.503(4) 2 ?
O10 Ce2 2.513(4) 2 ?
O11 C31 1.436(11) . ?
O12 C33 1.404(13) . ?
O13 C35 1.445(10) . ?
O14 C37 1.498(11) . ?
O15 C39 1.448(8) . ?
O16 C41 1.461(9) . ?
O20 V2 1.906(4) 2 ?
O22 Ce2 2.389(4) 2 ?
O24 Ce1 2.393(3) 2 ?
O26 V1 1.933(4) 2 ?
C1 C2 1.403(10) . ?
C1 C5 1.403(11) . ?
C2 C3 1.395(12) . ?
C3 C4 1.401(12) . ?
C4 C5 1.439(11) . ?
C6 C7 1.380(11) . ?
C6 C10 1.413(10) . ?
C7 C8 1.439(14) . ?
C8 C9 1.429(14) . ?
C9 C10 1.372(13) . ?
C11 C12 1.499(10) . ?
C13 C14 1.476(11) . ?
C15 C16 1.474(11) . ?
C17 C18 1.448(15) . ?
C19 C20 1.54(3) . ?
C19A C20A 1.61(3) . ?
C21 C22 1.397(13) . ?
C31 C32 1.473(13) . ?
C33 C34 1.65(2) . ?
C35 C36 1.521(13) . ?
C37 C38 1.377(13) . ?
C39 C40 1.506(9) . ?
C41 C42 1.464(11) . ?
C1S C2S 1.473(15) . ?
C2S C3S 1.460(16) . ?
C3S C3S 1.48(3) 7_565 ?
C11S C12S 1.47(2) . ?
C11S C15S 1.47(2) . ?
C11S C16S 1.57(5) . ?
C12S C13S 1.46(2) . ?
C13S C14S 1.46(2) . ?
C14S C15S 1.47(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
V2 Ce1 V1 52.94(2) 2 . ?
V2 Ce1 V1 105.70(2) . . ?
V2 Ce1 V2 106.05(2) 2 . ?
O7 Ce1 V1 87.51(10) . . ?
O7 Ce1 V2 125.41(10) . . ?
O7 Ce1 V2 122.75(10) . 2 ?
O7 Ce1 O9 73.75(15) . . ?
O7 Ce1 O10 136.03(14) . . ?
O7 Ce1 O21 68.98(13) . . ?
O7 Ce1 O24 141.03(13) . 2 ?
O8 Ce1 V1 108.84(11) . . ?
O8 Ce1 V2 80.23(9) . 2 ?
O8 Ce1 V2 140.07(12) . . ?
O8 Ce1 O7 75.89(14) . . ?
O8 Ce1 O9 70.94(15) . . ?
O8 Ce1 O10 134.91(11) . . ?
O8 Ce1 O21 126.47(15) . . ?
O8 Ce1 O24 69.85(13) . 2 ?
O9 Ce1 V1 160.84(11) . . ?
O9 Ce1 V2 82.79(10) . . ?
O9 Ce1 V2 142.12(12) . 2 ?
O9 Ce1 O10 137.86(11) . . ?
O9 Ce1 O21 130.78(14) . . ?
O10 Ce1 V1 56.09(8) . . ?
O10 Ce1 V2 56.16(3) . . ?
O10 Ce1 V2 56.40(3) . 2 ?
O20 Ce1 V1 34.36(9) . . ?
O20 Ce1 V2 131.03(9) . . ?
O20 Ce1 V2 34.98(9) . 2 ?
O20 Ce1 O7 88.49(13) . . ?
O20 Ce1 O8 75.83(14) . . ?
O20 Ce1 O9 145.17(14) . . ?
O20 Ce1 O10 74.88(9) . . ?
O20 Ce1 O21 64.44(12) . . ?
O20 Ce1 O24 65.84(12) . 2 ?
O20 Ce1 O24 128.76(12) . . ?
O20 Ce1 O25 129.58(13) . . ?
O21 Ce1 V1 33.56(8) . . ?
O21 Ce1 V2 93.45(9) . . ?
O21 Ce1 V2 86.15(8) . 2 ?
O21 Ce1 O10 67.11(13) . . ?
O24 Ce1 V1 86.45(9) 2 . ?
O24 Ce1 V1 123.50(9) . . ?
O24 Ce1 V2 33.98(9) 2 2 ?
O24 Ce1 V2 93.22(9) 2 . ?
O24 Ce1 V2 94.07(8) . 2 ?
O24 Ce1 V2 33.60(9) . . ?
O24 Ce1 O7 142.69(13) . . ?
O24 Ce1 O8 107.94(15) . . ?
O24 Ce1 O9 72.87(13) . . ?
O24 Ce1 O9 110.56(15) 2 . ?
O24 Ce1 O10 67.51(12) . . ?
O24 Ce1 O10 67.16(12) 2 . ?
O24 Ce1 O21 118.65(12) 2 . ?
O24 Ce1 O21 124.59(12) . . ?
O24 Ce1 O24 68.10(14) . 2 ?
O25 Ce1 V1 95.36(9) . . ?
O25 Ce1 V2 33.43(9) . . ?
O25 Ce1 V2 125.19(9) . 2 ?
O25 Ce1 O7 93.99(13) . . ?
O25 Ce1 O8 153.05(13) . . ?
O25 Ce1 O9 82.30(14) . . ?
O25 Ce1 O10 68.85(9) . . ?
O25 Ce1 O21 69.71(12) . . ?
O25 Ce1 O24 124.90(12) . 2 ?
O25 Ce1 O24 65.47(12) . . ?
V1 Ce2 V1 106.68(2) . 2 ?
V1 Ce2 V2 106.91(2) . . ?
V1 Ce2 V2 52.96(2) 2 . ?
O10 Ce2 V1 56.72(3) . 2 ?
O10 Ce2 V1 57.27(3) . . ?
O10 Ce2 V2 55.69(7) . . ?
O17 Ce2 V1 140.64(13) . . ?
O17 Ce2 V1 82.16(11) . 2 ?
O17 Ce2 V2 108.57(13) . . ?
O17 Ce2 O10 137.79(12) . . ?
O17 Ce2 O18 71.15(16) . . ?
O17 Ce2 O19 74.31(16) . . ?
O17 Ce2 O22 72.41(14) . 2 ?
O17 Ce2 O25 124.62(15) . . ?
O18 Ce2 V1 144.68(10) . 2 ?
O18 Ce2 V1 82.07(9) . . ?
O18 Ce2 V2 158.15(9) . . ?
O18 Ce2 O10 138.94(10) . . ?
O18 Ce2 O25 127.90(13) . . ?
O19 Ce2 V1 124.76(11) . . ?
O19 Ce2 V1 122.44(11) . 2 ?
O19 Ce2 V2 86.22(10) . . ?
O19 Ce2 O10 133.76(14) . . ?
O19 Ce2 O18 72.55(13) . . ?
O19 Ce2 O25 67.29(13) . . ?
O21 Ce2 V1 125.75(9) . 2 ?
O21 Ce2 V1 34.28(8) . . ?
O21 Ce2 V2 95.54(9) . . ?
O21 Ce2 O10 69.08(9) . . ?
O21 Ce2 O17 151.32(15) . . ?
O21 Ce2 O18 80.67(14) . . ?
O21 Ce2 O19 92.55(13) . . ?
O21 Ce2 O22 66.44(13) . . ?
O21 Ce2 O22 126.13(12) . 2 ?
O21 Ce2 O25 69.64(12) . . ?
O21 Ce2 O26 129.86(13) . . ?
O22 Ce2 V1 33.50(9) . . ?
O22 Ce2 V1 33.12(9) 2 2 ?
O22 Ce2 V1 94.05(9) . 2 ?
O22 Ce2 V1 94.01(9) 2 . ?
O22 Ce2 V2 124.03(9) . . ?
O22 Ce2 V2 85.69(9) 2 . ?
O22 Ce2 O10 67.80(12) 2 . ?
O22 Ce2 O10 68.53(12) . . ?
O22 Ce2 O17 109.39(16) . . ?
O22 Ce2 O18 74.32(12) . . ?
O22 Ce2 O18 114.02(13) 2 . ?
O22 Ce2 O19 143.17(14) . . ?
O22 Ce2 O19 141.05(14) 2 . ?
O22 Ce2 O22 68.76(16) . 2 ?
O22 Ce2 O25 118.08(12) 2 . ?
O22 Ce2 O25 125.38(12) . . ?
O25 Ce2 V1 94.54(8) . . ?
O25 Ce2 V1 86.23(9) . 2 ?
O25 Ce2 V2 33.63(9) . . ?
O25 Ce2 O10 66.55(12) . . ?
O26 Ce2 V1 132.62(9) . . ?
O26 Ce2 V1 35.64(9) . 2 ?
O26 Ce2 V2 34.38(9) . . ?
O26 Ce2 O10 75.35(9) . . ?
O26 Ce2 O17 75.87(15) . . ?
O26 Ce2 O18 144.86(13) . . ?
O26 Ce2 O19 87.31(14) . . ?
O26 Ce2 O22 129.48(13) . . ?
O26 Ce2 O22 65.44(13) . 2 ?
O26 Ce2 O25 64.25(13) . . ?
P2 Co1 P1 88.09(6) . . ?
P2 Co1 P3 91.37(7) . . ?
P3 Co1 P1 91.88(7) . . ?
C1 Co1 P1 95.2(2) . . ?
C1 Co1 P2 149.6(2) . . ?
C1 Co1 P3 118.7(2) . . ?
C2 Co1 P1 96.7(3) . . ?
C2 Co1 P2 110.1(2) . . ?
C2 Co1 P3 157.1(2) . . ?
C2 Co1 C1 39.5(3) . . ?
C2 Co1 C3 39.5(3) . . ?
C2 Co1 C4 67.1(3) . . ?
C2 Co1 C5 66.6(3) . . ?
C3 Co1 P1 130.4(3) . . ?
C3 Co1 P2 88.9(2) . . ?
C3 Co1 P3 137.7(3) . . ?
C3 Co1 C1 66.0(3) . . ?
C3 Co1 C4 39.6(3) . . ?
C3 Co1 C5 66.4(3) . . ?
C4 Co1 P1 161.8(2) . . ?
C4 Co1 P2 104.9(2) . . ?
C4 Co1 P3 100.3(3) . . ?
C4 Co1 C1 67.1(3) . . ?
C4 Co1 C5 40.6(3) . . ?
C5 Co1 P1 126.6(3) . . ?
C5 Co1 P2 145.1(3) . . ?
C5 Co1 P3 91.3(2) . . ?
C5 Co1 C1 39.4(3) . . ?
P4 Co2 P5 92.31(7) . . ?
P6 Co2 P4 90.52(7) . . ?
P6 Co2 P5 89.33(7) . . ?
C6 Co2 P4 91.9(2) . . ?
C6 Co2 P5 123.2(2) . . ?
C6 Co2 P6 147.2(2) . . ?
C6 Co2 C7 38.4(3) . . ?
C7 Co2 P4 120.4(3) . . ?
C7 Co2 P5 94.2(2) . . ?
C7 Co2 P6 148.7(3) . . ?
C8 Co2 P4 157.6(3) . . ?
C8 Co2 P5 99.5(3) . . ?
C8 Co2 P6 108.4(3) . . ?
C8 Co2 C6 65.7(3) . . ?
C8 Co2 C7 40.3(4) . . ?
C8 Co2 C9 40.2(4) . . ?
C8 Co2 C10 65.8(3) . . ?
C9 Co2 P4 132.1(3) . . ?
C9 Co2 P5 135.5(3) . . ?
C9 Co2 P6 88.8(3) . . ?
C9 Co2 C6 65.8(3) . . ?
C9 Co2 C7 67.1(4) . . ?
C9 Co2 C10 38.4(3) . . ?
C10 Co2 P4 97.7(3) . . ?
C10 Co2 P5 160.0(2) . . ?
C10 Co2 P6 107.8(2) . . ?
C10 Co2 C6 39.5(3) . . ?
C10 Co2 C7 65.8(3) . . ?
Ce2 V1 Ce1 68.671(19) . . ?
Ce2 V1 Ce1 94.08(2) 2 . ?
Ce2 V1 Ce2 68.74(2) . 2 ?
V2 V1 Ce1 62.73(3) 2 . ?
V2 V1 Ce2 64.22(3) 2 2 ?
V2 V1 Ce2 106.85(3) 2 . ?
O20 V1 Ce1 42.82(10) . . ?
O20 V1 Ce2 101.51(11) . 2 ?
O20 V1 Ce2 110.62(11) . . ?
O20 V1 V2 39.84(11) . 2 ?
O20 V1 O26 77.49(15) . 2 ?
O21 V1 Ce1 46.95(11) . . ?
O21 V1 Ce2 44.51(11) . . ?
O21 V1 Ce2 108.92(12) . 2 ?
O21 V1 V2 109.13(12) . 2 ?
O21 V1 O20 84.68(15) . . ?
O21 V1 O26 141.41(17) . 2 ?
O22 V1 Ce1 109.14(12) . . ?
O22 V1 Ce2 45.30(11) . . ?
O22 V1 Ce2 45.92(11) . 2 ?
O22 V1 V2 109.52(12) . 2 ?
O22 V1 O20 141.19(17) . . ?
O22 V1 O21 87.84(16) . . ?
O22 V1 O26 85.24(16) . 2 ?
O23 V1 Ce1 133.00(17) . . ?
O23 V1 Ce2 127.07(17) . . ?
O23 V1 Ce2 132.53(17) . 2 ?
O23 V1 V2 126.07(17) . 2 ?
O23 V1 O20 109.7(2) . . ?
O23 V1 O21 108.8(2) . . ?
O23 V1 O22 108.8(2) . . ?
O23 V1 O26 109.4(2) . 2 ?
O26 V1 Ce1 100.44(11) 2 . ?
O26 V1 Ce2 44.13(11) 2 2 ?
O26 V1 Ce2 111.69(11) 2 . ?
O26 V1 V2 40.11(11) 2 2 ?
Ce1 V2 Ce1 69.03(2) 2 . ?
Ce1 V2 Ce2 68.140(19) . . ?
Ce1 V2 Ce2 94.19(2) 2 . ?
V1 V2 Ce1 64.32(2) 2 2 ?
V1 V2 Ce1 106.73(3) 2 . ?
V1 V2 Ce2 62.83(3) 2 . ?
O20 V2 Ce1 111.62(11) 2 . ?
O20 V2 Ce1 43.91(11) 2 2 ?
O20 V2 Ce2 100.36(11) 2 . ?
O20 V2 V1 40.05(11) 2 2 ?
O20 V2 O26 78.21(16) 2 . ?
O24 V2 Ce1 46.29(11) . 2 ?
O24 V2 Ce1 45.12(11) . . ?
O24 V2 Ce2 108.62(12) . . ?
O24 V2 V1 109.88(11) . 2 ?
O24 V2 O20 85.69(16) . 2 ?
O24 V2 O25 86.71(16) . . ?
O24 V2 O26 141.90(16) . . ?
O25 V2 Ce1 43.90(11) . . ?
O25 V2 Ce1 109.16(11) . 2 ?
O25 V2 Ce2 47.73(11) . . ?
O25 V2 V1 110.00(12) . 2 ?
O25 V2 O20 141.85(16) . 2 ?
O25 V2 O26 85.20(16) . . ?
O26 V2 Ce1 110.48(11) . . ?
O26 V2 Ce1 102.48(11) . 2 ?
O26 V2 Ce2 43.02(11) . . ?
O26 V2 V1 40.64(11) . 2 ?
O27 V2 Ce1 127.63(17) . . ?
O27 V2 Ce1 131.13(16) . 2 ?
O27 V2 Ce2 134.25(16) . . ?
O27 V2 V1 125.64(18) . 2 ?
O27 V2 O20 108.5(2) . 2 ?
O27 V2 O24 108.3(2) . . ?
O27 V2 O25 109.42(19) . . ?
O27 V2 O26 109.5(2) . . ?
O1 P1 Co1 113.61(19) . . ?
O2 P1 Co1 107.90(19) . . ?
O2 P1 O1 98.4(2) . . ?
O7 P1 Co1 116.82(18) . . ?
O7 P1 O1 107.6(2) . . ?
O7 P1 O2 111.0(2) . . ?
O3 P2 Co1 111.82(18) . . ?
O3 P2 O4 101.9(3) . . ?
O4 P2 Co1 105.68(19) . . ?
O8 P2 Co1 117.65(17) . . ?
O8 P2 O3 108.3(2) . . ?
O8 P2 O4 110.3(3) . . ?
O5 P3 Co1 109.2(2) . . ?
O5 P3 O6 99.6(3) . . ?
O6 P3 Co1 108.8(2) . . ?
O9 P3 Co1 120.49(18) . . ?
O9 P3 O5 107.5(3) . . ?
O9 P3 O6 109.2(3) . . ?
O11 P4 Co2 108.0(2) . . ?
O12 P4 Co2 111.5(2) . . ?
O12 P4 O11 99.7(4) . . ?
O17 P4 Co2 118.8(2) . . ?
O17 P4 O11 108.9(3) . . ?
O17 P4 O12 108.2(3) . . ?
O13 P5 Co2 106.6(2) . . ?
O13 P5 O14 100.7(3) . . ?
O14 P5 Co2 110.71(17) . . ?
O18 P5 Co2 119.89(18) . . ?
O18 P5 O13 109.0(2) . . ?
O18 P5 O14 108.2(2) . . ?
O15 P6 Co2 105.66(18) . . ?
O16 P6 Co2 112.1(2) . . ?
O16 P6 O15 101.1(3) . . ?
O19 P6 Co2 118.94(17) . . ?
O19 P6 O15 109.3(2) . . ?
O19 P6 O16 108.2(3) . . ?
C11 O1 P1 119.8(4) . . ?
C13 O2 P1 119.6(4) . . ?
C15 O3 P2 124.7(4) . . ?
C17 O4 P2 119.0(5) . . ?
C19 O5 P3 132.2(11) . . ?
C19A O5 P3 126.0(13) . . ?
C21 O6 P3 119.9(5) . . ?
P1 O7 Ce1 135.3(2) . . ?
P2 O8 Ce1 142.4(2) . . ?
P3 O9 Ce1 134.7(3) . . ?
Ce1 O10 Ce1 95.5(2) . 2 ?
Ce1 O10 Ce2 147.028(11) 2 . ?
Ce1 O10 Ce2 94.637(10) 2 2 ?
Ce1 O10 Ce2 94.639(10) . . ?
Ce1 O10 Ce2 147.028(11) . 2 ?
Ce2 O10 Ce2 93.68(19) . 2 ?
C31 O11 P4 119.6(6) . . ?
C33 O12 P4 120.9(7) . . ?
C35 O13 P5 119.0(5) . . ?
C37 O14 P5 122.6(4) . . ?
C39 O15 P6 118.9(4) . . ?
C41 O16 P6 124.0(4) . . ?
P4 O17 Ce2 143.4(3) . . ?
P5 O18 Ce2 139.3(2) . . ?
P6 O19 Ce2 140.9(2) . . ?
V1 O20 Ce1 102.82(14) . . ?
V2 O20 Ce1 101.11(16) 2 . ?
V2 O20 V1 100.11(17) 2 . ?
Ce2 O21 Ce1 101.57(14) . . ?
V1 O21 Ce1 99.49(14) . . ?
V1 O21 Ce2 101.21(15) . . ?
Ce2 O22 Ce2 101.67(14) . 2 ?
V1 O22 Ce2 101.20(16) . . ?
V1 O22 Ce2 100.96(15) . 2 ?
Ce1 O24 Ce1 102.23(13) . 2 ?
V2 O24 Ce1 101.28(15) . . ?
V2 O24 Ce1 99.74(15) . 2 ?
Ce1 O25 Ce2 100.27(12) . . ?
V2 O25 Ce1 102.68(15) . . ?
V2 O25 Ce2 98.64(15) . . ?
V1 O26 Ce2 100.22(15) 2 . ?
V2 O26 Ce2 102.60(16) . . ?
V2 O26 V1 99.24(16) . 2 ?
C2 C1 Co1 69.0(4) . . ?
C2 C1 C5 107.9(7) . . ?
C5 C1 Co1 69.7(4) . . ?
C1 C2 Co1 71.5(4) . . ?
C3 C2 Co1 70.5(4) . . ?
C3 C2 C1 108.1(7) . . ?
C2 C3 Co1 70.0(4) . . ?
C2 C3 C4 109.7(7) . . ?
C4 C3 Co1 70.6(4) . . ?
C3 C4 Co1 69.9(4) . . ?
C3 C4 C5 106.1(7) . . ?
C5 C4 Co1 69.8(4) . . ?
C1 C5 Co1 70.9(4) . . ?
C1 C5 C4 108.2(7) . . ?
C4 C5 Co1 69.6(4) . . ?
C7 C6 Co2 71.3(4) . . ?
C7 C6 C10 109.3(8) . . ?
C10 C6 Co2 69.9(4) . . ?
C6 C7 Co2 70.4(4) . . ?
C6 C7 C8 106.6(8) . . ?
C8 C7 Co2 68.5(5) . . ?
C7 C8 Co2 71.2(4) . . ?
C9 C8 Co2 70.5(5) . . ?
C9 C8 C7 107.8(8) . . ?
C8 C9 Co2 69.3(4) . . ?
C10 C9 Co2 70.9(4) . . ?
C10 C9 C8 107.3(8) . . ?
C6 C10 Co2 70.5(4) . . ?
C9 C10 Co2 70.7(4) . . ?
C9 C10 C6 109.1(8) . . ?
O1 C11 C12 107.0(6) . . ?
O2 C13 C14 109.1(6) . . ?
O3 C15 C16 111.3(7) . . ?
O4 C17 C18 106.8(8) . . ?
O5 C19 C20 115.0(19) . . ?
O5 C19A C20A 104(2) . . ?
C22 C21 O6 111.5(10) . . ?
O11 C31 C32 110.4(9) . . ?
O12 C33 C34 107.5(11) . . ?
O13 C35 C36 106.1(9) . . ?
C38 C37 O14 107.7(9) . . ?
O15 C39 C40 107.0(5) . . ?
O16 C41 C42 110.8(7) . . ?
C3S C2S C1S 116.5(15) . . ?
C2S C3S C3S 118.7(18) . 7_565 ?
C12S C11S C16S 134(3) . . ?
C15S C11S C12S 123(3) . . ?
C15S C11S C16S 104(3) . . ?
C13S C12S C11S 96(3) . . ?
C12S C13S C14S 106(3) . . ?
C13S C14S C15S 115(3) . . ?
C11S C15S C14S 92(3) . . ?

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
Ce1 V1 O21 Ce2 -103.91(17) . . . . ?
Ce1 V1 O22 Ce2 27.74(15) . . . . ?
Ce1 V1 O22 Ce2 -76.64(12) . . . 2 ?
Ce1 V2 O24 Ce1 104.67(17) 2 . . . ?
Ce1 V2 O24 Ce1 -104.67(17) . . . 2 ?
Ce1 V2 O25 Ce1 -24.84(15) 2 . . . ?
Ce1 V2 O25 Ce2 102.65(16) . . . . ?
Ce1 V2 O25 Ce2 77.80(12) 2 . . . ?
Ce2 V1 O21 Ce1 77.46(12) 2 . . . ?
Ce2 V1 O21 Ce1 103.91(17) . . . . ?
Ce2 V1 O21 Ce2 -26.45(15) 2 . . . ?
Ce2 V1 O22 Ce2 -104.38(18) . . . 2 ?
Ce2 V1 O22 Ce2 104.38(18) 2 . . . ?
Ce2 V2 O24 Ce1 27.12(14) . . . . ?
Ce2 V2 O24 Ce1 -77.55(12) . . . 2 ?
Ce2 V2 O25 Ce1 -102.65(16) . . . . ?
Co1 P1 O1 C11 -80.7(6) . . . . ?
Co1 P1 O2 C13 167.3(4) . . . . ?
Co1 P1 O7 Ce1 -46.0(4) . . . . ?
Co1 P2 O3 C15 -123.4(5) . . . . ?
Co1 P2 O4 C17 173.8(8) . . . . ?
Co1 P2 O8 Ce1 -13.0(6) . . . . ?
Co1 P3 O5 C19 -89.6(15) . . . . ?
Co1 P3 O5 C19A -157.0(16) . . . . ?
Co1 P3 O6 C21 159.6(6) . . . . ?
Co1 P3 O9 Ce1 -33.5(5) . . . . ?
Co1 C1 C2 C3 -61.3(5) . . . . ?
Co1 C1 C5 C4 59.9(4) . . . . ?
Co1 C2 C3 C4 -59.6(5) . . . . ?
Co1 C3 C4 C5 -60.8(5) . . . . ?
Co1 C4 C5 C1 -60.7(5) . . . . ?
Co2 P4 O11 C31 -173.1(8) . . . . ?
Co2 P4 O12 C33 105.1(9) . . . . ?
Co2 P4 O17 Ce2 -1.0(6) . . . . ?
Co2 P5 O13 C35 177.0(8) . . . . ?
Co2 P5 O14 C37 106.3(5) . . . . ?
Co2 P5 O18 Ce2 -21.7(5) . . . . ?
Co2 P6 O15 C39 -174.9(4) . . . . ?
Co2 P6 O16 C41 112.2(6) . . . . ?
Co2 P6 O19 Ce2 -17.8(5) . . . . ?
Co2 C6 C7 C8 -59.2(5) . . . . ?
Co2 C6 C10 C9 60.5(5) . . . . ?
Co2 C7 C8 C9 -61.3(5) . . . . ?
Co2 C8 C9 C10 -61.0(5) . . . . ?
Co2 C9 C10 C6 -60.4(5) . . . . ?
V1 V2 O24 Ce1 94.13(11) 2 . . . ?
V1 V2 O24 Ce1 -10.55(15) 2 . . 2 ?
V1 V2 O25 Ce1 -93.64(13) 2 . . . ?
V1 V2 O25 Ce2 9.01(14) 2 . . . ?
V2 V1 O21 Ce1 9.04(15) 2 . . . ?
V2 V1 O21 Ce2 -94.87(12) 2 . . . ?
V2 V1 O22 Ce2 94.69(12) 2 . . . ?
V2 V1 O22 Ce2 -9.68(15) 2 . . 2 ?
P1 O1 C11 C12 172.2(6) . . . . ?
P1 O2 C13 C14 153.2(5) . . . . ?
P2 O3 C15 C16 -126.9(7) . . . . ?
P2 O4 C17 C18 163.3(9) . . . . ?
P3 O5 C19 C20 165.5(13) . . . . ?
P3 O5 C19A C20A 170.7(12) . . . . ?
P3 O6 C21 C22 153.6(8) . . . . ?
P4 O11 C31 C32 167.3(9) . . . . ?
P4 O12 C33 C34 86.6(12) . . . . ?
P5 O13 C35 C36 176.4(7) . . . . ?
P5 O14 C37 C38 103.9(7) . . . . ?
P6 O15 C39 C40 -174.3(4) . . . . ?
P6 O16 C41 C42 100.6(7) . . . . ?
O1 P1 O2 C13 -74.4(5) . . . . ?
O1 P1 O7 Ce1 -175.2(3) . . . . ?
O2 P1 O1 C11 165.5(6) . . . . ?
O2 P1 O7 Ce1 78.2(4) . . . . ?
O3 P2 O4 C17 -69.2(8) . . . . ?
O3 P2 O8 Ce1 -140.9(4) . . . . ?
O4 P2 O3 C15 124.2(6) . . . . ?
O4 P2 O8 Ce1 108.4(5) . . . . ?
O5 P3 O6 C21 -86.2(7) . . . . ?
O5 P3 O9 Ce1 -159.3(4) . . . . ?
O6 P3 O5 C19 156.5(15) . . . . ?
O6 P3 O5 C19A 89.1(17) . . . . ?
O6 P3 O9 Ce1 93.5(4) . . . . ?
O7 P1 O1 C11 50.3(6) . . . . ?
O7 P1 O2 C13 38.2(5) . . . . ?
O8 P2 O3 C15 7.8(6) . . . . ?
O8 P2 O4 C17 45.6(8) . . . . ?
O9 P3 O5 C19 42.7(16) . . . . ?
O9 P3 O5 C19A -24.6(17) . . . . ?
O9 P3 O6 C21 26.3(7) . . . . ?
O11 P4 O12 C33 -141.0(9) . . . . ?
O11 P4 O17 Ce2 -125.2(5) . . . . ?
O12 P4 O11 C31 70.3(8) . . . . ?
O12 P4 O17 Ce2 127.4(5) . . . . ?
O13 P5 O14 C37 -141.2(5) . . . . ?
O13 P5 O18 Ce2 -144.9(4) . . . . ?
O14 P5 O13 C35 61.4(8) . . . . ?
O14 P5 O18 Ce2 106.5(4) . . . . ?
O15 P6 O16 C41 -135.6(6) . . . . ?
O15 P6 O19 Ce2 -139.2(4) . . . . ?
O16 P6 O15 C39 68.1(5) . . . . ?
O16 P6 O19 Ce2 111.6(4) . . . . ?
O17 P4 O11 C31 -42.9(9) . . . . ?
O17 P4 O12 C33 -27.3(10) . . . . ?
O18 P5 O13 C35 -52.3(9) . . . . ?
O18 P5 O14 C37 -26.9(6) . . . . ?
O19 P6 O15 C39 -45.8(5) . . . . ?
O19 P6 O16 C41 -20.9(7) . . . . ?
O20 V1 O21 Ce1 -22.91(15) . . . . ?
O20 V1 O21 Ce2 -126.82(16) . . . . ?
O20 V1 O22 Ce2 -40.5(3) . . . 2 ?
O20 V1 O22 Ce2 63.9(3) . . . . ?
O20 V2 O24 Ce1 126.62(15) 2 . . . ?
O20 V2 O24 Ce1 21.95(14) 2 . . 2 ?
O20 V2 O25 Ce1 -62.4(3) 2 . . . ?
O20 V2 O25 Ce2 40.2(3) 2 . . . ?
O21 V1 O22 Ce2 -14.85(16) . . . . ?
O21 V1 O22 Ce2 -119.22(16) . . . 2 ?
O22 V1 O21 Ce1 118.97(16) . . . . ?
O22 V1 O21 Ce2 15.06(16) . . . . ?
O23 V1 O21 Ce1 -131.9(2) . . . . ?
O23 V1 O21 Ce2 124.2(2) . . . . ?
O23 V1 O22 Ce2 -124.0(2) . . . . ?
O23 V1 O22 Ce2 131.6(2) . . . 2 ?
O24 V2 O25 Ce1 16.33(16) . . . . ?
O24 V2 O25 Ce2 118.97(14) . . . . ?
O25 V2 O24 Ce1 -120.64(15) . . . 2 ?
O25 V2 O24 Ce1 -15.97(15) . . . . ?
O26 V1 O21 Ce1 39.4(3) 2 . . . ?
O26 V1 O21 Ce2 -64.6(3) 2 . . . ?
O26 V1 O22 Ce2 22.78(15) 2 . . 2 ?
O26 V1 O22 Ce2 127.16(16) 2 . . . ?
O26 V2 O24 Ce1 62.0(3) . . . . ?
O26 V2 O24 Ce1 -42.7(3) . . . 2 ?
O26 V2 O25 Ce1 -126.41(16) . . . . ?
O26 V2 O25 Ce2 -23.76(14) . . . . ?
O27 V2 O24 Ce1 -125.35(19) . . . . ?
O27 V2 O24 Ce1 129.98(19) . . . 2 ?
O27 V2 O25 Ce1 124.6(2) . . . . ?
O27 V2 O25 Ce2 -132.79(19) . . . . ?
C1 C2 C3 Co1 62.0(5) . . . . ?
C1 C2 C3 C4 2.4(8) . . . . ?
C2 C1 C5 Co1 -58.6(5) . . . . ?
C2 C1 C5 C4 1.3(7) . . . . ?
C2 C3 C4 Co1 59.2(5) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
C3 C4 C5 Co1 60.8(5) . . . . ?
C3 C4 C5 C1 0.1(7) . . . . ?
C5 C1 C2 Co1 59.1(5) . . . . ?
C5 C1 C2 C3 -2.3(8) . . . . ?
C6 C7 C8 Co2 60.4(5) . . . . ?
C6 C7 C8 C9 -0.9(8) . . . . ?
C7 C6 C10 Co2 -60.7(5) . . . . ?
C7 C6 C10 C9 -0.2(8) . . . . ?
C7 C8 C9 Co2 61.8(5) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C8 C9 C10 Co2 60.0(5) . . . . ?
C8 C9 C10 C6 -0.4(8) . . . . ?
C10 C6 C7 Co2 59.9(5) . . . . ?
C10 C6 C7 C8 0.7(8) . . . . ?
C1S C2S C3S C3S -174(2) . . . 7_565 ?
C11S C12S C13S C14S 27(5) . . . . ?
C12S C11S C15S C14S 8(5) . . . . ?
C12S C13S C14S C15S -28(5) . . . . ?
C13S C14S C15S C11S 12(4) . . . . ?
C15S C11S C12S C13S -23(6) . . . . ?
C16S C11S C12S C13S 155(5) . . . . ?
C16S C11S C15S C14S -170(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2014-11-06
_olex2_submission_special_instructions 'No special instructions were received'
