# 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_ka13cult
_database_code_depnum_ccdc_archive 'CCDC 1452359'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_audit_creation_date             2014-05-12
_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 H70 Ce Co2 N6 O18 P6'
_chemical_formula_sum            'C34 H70 Ce Co2 N6 O18 P6'
_chemical_formula_weight         1294.76
_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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n


_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.57001(13)
_cell_length_b                   23.4809(3)
_cell_length_c                   19.3336(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8133(12)
_cell_angle_gamma                90.00
_cell_volume                     5251.91(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      75.3330
_cell_measurement_theta_min      4.8540
_exptl_absorpt_coefficient_mu    13.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25443
_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            red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23456
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.26
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector_area_resol_mean 10.3587

_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.980

_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   26.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega -126.00    4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453    0.0000   90.0000 130

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega -115.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
  8 omega -117.00  -15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -37.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega   80.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  120.0000 27
;
_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      -0.1200992000
_diffrn_orient_matrix_UB_12      -0.0019849000
_diffrn_orient_matrix_UB_13      -0.0353749000
_diffrn_orient_matrix_UB_21      -0.0229455000
_diffrn_orient_matrix_UB_22      0.0616730000
_diffrn_orient_matrix_UB_23      0.0233680000
_diffrn_orient_matrix_UB_31      0.0527451000
_diffrn_orient_matrix_UB_32      0.0223764000
_diffrn_orient_matrix_UB_33      -0.0674400000
_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                7432
_reflns_number_total             9243
_reflns_odcompleteness_completeness 88.36
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.267
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.171
_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     613
_refine_ls_number_reflns         9243
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.003
_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)+(0.0903P)²+24.6264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1596
_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 0.53270(3) 0.274272(14) 0.309880(19) 0.01174(12) Uani 1 1 d . A .
Co1 Co 0.54684(8) 0.10753(4) 0.20735(5) 0.0122(2) Uani 1 1 d . . .
Co2 Co 0.46919(8) 0.45767(4) 0.27341(5) 0.0126(2) Uani 1 1 d . . .
P1 P 0.39865(13) 0.16346(7) 0.20914(9) 0.0140(3) Uani 1 1 d . . .
P2 P 0.57869(14) 0.12096(7) 0.31612(9) 0.0138(3) Uani 1 1 d . B .
P3 P 0.66015(13) 0.17806(7) 0.18514(9) 0.0137(3) Uani 1 1 d . B .
P4 P 0.53471(15) 0.42244(7) 0.36924(9) 0.0158(4) Uani 1 1 d . B .
P5 P 0.33832(13) 0.39150(7) 0.26856(9) 0.0141(3) Uani 1 1 d . B .
P6 P 0.58952(14) 0.40544(7) 0.21715(9) 0.0140(3) Uani 1 1 d . B .
O1 O 0.3299(4) 0.1638(2) 0.1361(3) 0.0218(11) Uani 1 1 d . . .
O2 O 0.3023(4) 0.1340(2) 0.2554(3) 0.0182(10) Uani 1 1 d . . .
O3 O 0.5195(4) 0.0730(2) 0.3626(3) 0.0217(11) Uani 1 1 d . . .
O4 O 0.7122(4) 0.1075(2) 0.3309(2) 0.0190(10) Uani 1 1 d . . .
O5 O 0.7941(4) 0.1589(2) 0.1850(2) 0.0165(10) Uani 1 1 d . . .
O6 O 0.6374(4) 0.1932(2) 0.1062(3) 0.0185(10) Uani 1 1 d . . .
O7 O 0.4140(4) 0.22492(19) 0.2320(3) 0.0164(10) Uani 1 1 d . . .
O8 O 0.5462(4) 0.1784(2) 0.3450(3) 0.0215(11) Uani 1 1 d . . .
O9 O 0.6533(4) 0.23095(19) 0.2291(2) 0.0173(10) Uani 1 1 d . . .
O11 O 0.6484(4) 0.4551(2) 0.3967(3) 0.0221(11) Uani 1 1 d . . .
O12 O 0.4421(5) 0.4391(2) 0.4272(3) 0.0274(12) Uani 1 1 d . . .
O13 O 0.2275(4) 0.4100(2) 0.3115(3) 0.0205(11) Uani 1 1 d . . .
O14 O 0.2888(4) 0.3925(2) 0.1902(3) 0.0185(10) Uani 1 1 d . . .
O15 O 0.5895(4) 0.4198(2) 0.1354(3) 0.0227(11) Uani 1 1 d . . .
O16 O 0.7172(4) 0.4261(2) 0.2372(3) 0.0223(11) Uani 1 1 d . . .
O17 O 0.5602(4) 0.3599(2) 0.3721(3) 0.0236(11) Uani 1 1 d . . .
O18 O 0.3680(4) 0.33080(19) 0.2882(3) 0.0174(10) Uani 1 1 d . . .
O19 O 0.5818(4) 0.34208(19) 0.2243(2) 0.0165(10) Uani 1 1 d . . .
N1 N 0.4223(6) 0.2614(3) 0.4109(3) 0.0237(14) Uani 1 1 d . . .
N2 N 0.4334(5) 0.2311(3) 0.4596(3) 0.0241(14) Uani 1 1 d . B .
N3 N 0.4403(8) 0.2022(4) 0.5080(4) 0.055(2) Uani 1 1 d . . .
N4 N 0.7154(6) 0.2710(3) 0.3643(4) 0.0316(16) Uani 1 1 d . . .
N5 N 0.8138(11) 0.2808(6) 0.3708(7) 0.020(3) Uiso 0.50 1 d P A 1
N5A N 0.8079(11) 0.2597(6) 0.3822(7) 0.023(3) Uiso 0.50 1 d P A 2
N6A N 0.9003(17) 0.2454(9) 0.4009(11) 0.062(5) Uiso 0.50 1 d P A 2
N6 N 0.9101(17) 0.2893(9) 0.3779(11) 0.062(5) Uiso 0.50 1 d P A 1
C1 C 0.6219(7) 0.0275(3) 0.2072(4) 0.0266(18) Uani 1 1 d . . .
H1 H 0.6781 0.0148 0.2400 0.032 Uiso 1 1 calc R . .
C2 C 0.6437(6) 0.0554(3) 0.1443(4) 0.0240(16) Uani 1 1 d U . .
H2 H 0.7179 0.0642 0.1267 0.029 Uiso 1 1 calc R . .
C3 C 0.5360(6) 0.0684(3) 0.1113(4) 0.0213(15) Uani 1 1 d . . .
H3 H 0.5251 0.0878 0.0685 0.026 Uiso 1 1 calc R . .
C4 C 0.4481(6) 0.0468(3) 0.1544(4) 0.0239(17) Uani 1 1 d . . .
H4 H 0.3674 0.0490 0.1453 0.029 Uiso 1 1 calc R . .
C5 C 0.4996(6) 0.0218(3) 0.2125(4) 0.0242(16) Uani 1 1 d U . .
H5 H 0.4599 0.0039 0.2493 0.029 Uiso 1 1 calc R . .
C6 C 0.5100(6) 0.5400(3) 0.3039(4) 0.0198(15) Uani 1 1 d . . .
H6 H 0.5636 0.5497 0.3396 0.024 Uiso 1 1 calc R . .
C7 C 0.3906(6) 0.5298(3) 0.3122(4) 0.0205(15) Uani 1 1 d U . .
H7 H 0.3498 0.5313 0.3544 0.025 Uiso 1 1 calc R . .
C8 C 0.3434(6) 0.5170(3) 0.2469(4) 0.0200(15) Uani 1 1 d . . .
H8 H 0.2644 0.5087 0.2374 0.024 Uiso 1 1 calc R . .
C9 C 0.4319(7) 0.5185(3) 0.1978(4) 0.0254(16) Uani 1 1 d . . .
H9 H 0.4239 0.5110 0.1496 0.030 Uiso 1 1 calc R . .
C10 C 0.5356(6) 0.5332(3) 0.2337(4) 0.0205(15) Uani 1 1 d U . .
H10 H 0.6095 0.5377 0.2136 0.025 Uiso 1 1 calc R . .
C11 C 0.3440(7) 0.2070(4) 0.0838(4) 0.0281(17) Uani 1 1 d . . .
H11A H 0.4047 0.1955 0.0510 0.034 Uiso 1 1 calc R . .
H11B H 0.3672 0.2435 0.1054 0.034 Uiso 1 1 calc R . .
C12 C 0.2300(8) 0.2134(4) 0.0466(5) 0.043(2) Uani 1 1 d . . .
H12A H 0.2366 0.2427 0.0107 0.065 Uiso 1 1 calc R . .
H12B H 0.1707 0.2247 0.0796 0.065 Uiso 1 1 calc R . .
H12C H 0.2083 0.1771 0.0251 0.065 Uiso 1 1 calc R . .
C13 C 0.1942(5) 0.1648(3) 0.2650(4) 0.0220(16) Uani 1 1 d . . .
H13A H 0.1297 0.1431 0.2435 0.026 Uiso 1 1 calc R . .
H13B H 0.1984 0.2023 0.2419 0.026 Uiso 1 1 calc R . .
C14 C 0.1722(7) 0.1728(5) 0.3396(5) 0.041(2) Uani 1 1 d . . .
H14A H 0.1004 0.1943 0.3453 0.062 Uiso 1 1 calc R . .
H14B H 0.2366 0.1939 0.3609 0.062 Uiso 1 1 calc R . .
H14C H 0.1651 0.1356 0.3620 0.062 Uiso 1 1 calc R . .
C15 C 0.4372(16) 0.0883(8) 0.4151(10) 0.033(4) Uiso 0.50 1 d P B 1
H15A H 0.3888 0.1207 0.3992 0.039 Uiso 0.50 1 calc PR B 1
H15B H 0.4779 0.0995 0.4584 0.039 Uiso 0.50 1 calc PR B 1
C16 C 0.3624(15) 0.0359(7) 0.4272(10) 0.033(4) Uiso 0.50 1 d P B 1
H16A H 0.3228 0.0253 0.3839 0.049 Uiso 0.50 1 calc PR B 1
H16B H 0.3050 0.0444 0.4625 0.049 Uiso 0.50 1 calc PR B 1
H16C H 0.4114 0.0042 0.4429 0.049 Uiso 0.50 1 calc PR B 1
C17 C 0.7587(7) 0.1146(4) 0.4005(4) 0.0304(18) Uani 1 1 d . B .
H17A H 0.7052 0.1380 0.4282 0.036 Uiso 1 1 calc R . .
H17B H 0.8340 0.1344 0.3988 0.036 Uiso 1 1 calc R . .
C18 C 0.7741(7) 0.0566(4) 0.4342(4) 0.0337(19) Uani 1 1 d . . .
H18A H 0.8298 0.0342 0.4079 0.051 Uiso 1 1 calc R B .
H18B H 0.6996 0.0367 0.4346 0.051 Uiso 1 1 calc R . .
H18C H 0.8028 0.0615 0.4817 0.051 Uiso 1 1 calc R . .
C19 C 0.8776(6) 0.1840(3) 0.2337(4) 0.0206(15) Uani 1 1 d . . .
H19A H 0.9350 0.1548 0.2478 0.025 Uiso 1 1 calc R . .
H19B H 0.8370 0.1969 0.2756 0.025 Uiso 1 1 calc R . .
C20 C 0.9388(7) 0.2338(3) 0.2013(5) 0.033(2) Uani 1 1 d . . .
H20A H 0.9775 0.2211 0.1592 0.050 Uiso 1 1 calc R . .
H20B H 0.9964 0.2490 0.2341 0.050 Uiso 1 1 calc R . .
H20C H 0.8825 0.2635 0.1896 0.050 Uiso 1 1 calc R . .
C21 C 0.6938(6) 0.2429(3) 0.0773(4) 0.0232(16) Uani 1 1 d . . .
H21A H 0.7787 0.2374 0.0778 0.028 Uiso 1 1 calc R . .
H21B H 0.6759 0.2771 0.1051 0.028 Uiso 1 1 calc R . .
C22 C 0.6503(8) 0.2507(4) 0.0037(4) 0.036(2) Uani 1 1 d . . .
H22A H 0.6696 0.2169 -0.0236 0.054 Uiso 1 1 calc R . .
H22B H 0.6870 0.2843 -0.0166 0.054 Uiso 1 1 calc R . .
H22C H 0.5663 0.2559 0.0036 0.054 Uiso 1 1 calc R . .
C31 C 0.7555(6) 0.4265(3) 0.4113(4) 0.0281(18) Uani 1 1 d . . .
H31A H 0.8124 0.4356 0.3752 0.034 Uiso 1 1 calc R . .
H31B H 0.7432 0.3847 0.4115 0.034 Uiso 1 1 calc R . .
C32 C 0.8004(9) 0.4457(5) 0.4811(5) 0.051(3) Uani 1 1 d . . .
H32A H 0.8073 0.4873 0.4815 0.077 Uiso 1 1 calc R . .
H32B H 0.8764 0.4287 0.4901 0.077 Uiso 1 1 calc R . .
H32C H 0.7466 0.4337 0.5170 0.077 Uiso 1 1 calc R . .
C33 C 0.4618(8) 0.4225(4) 0.4986(4) 0.036(2) Uani 1 1 d U . .
H33A H 0.5418 0.4080 0.5039 0.043 Uiso 1 1 calc R . .
H33B H 0.4541 0.4565 0.5285 0.043 Uiso 1 1 calc R . .
C34 C 0.3828(12) 0.3796(5) 0.5210(5) 0.065(3) Uani 1 1 d . . .
H34A H 0.3914 0.3455 0.4923 0.097 Uiso 1 1 calc R . .
H34B H 0.3035 0.3939 0.5166 0.097 Uiso 1 1 calc R . .
H34C H 0.3995 0.3700 0.5695 0.097 Uiso 1 1 calc R . .
C35 C 0.1757(8) 0.3716(4) 0.3613(5) 0.042(2) Uani 1 1 d . . .
H35A H 0.1375 0.3398 0.3363 0.050 Uiso 1 1 calc R . .
H35B H 0.2372 0.3553 0.3914 0.050 Uiso 1 1 calc R . .
C36 C 0.0932(11) 0.3998(6) 0.4030(7) 0.083(5) Uani 1 1 d . . .
H36A H 0.0342 0.4176 0.3733 0.124 Uiso 1 1 calc R . .
H36B H 0.1321 0.4292 0.4309 0.124 Uiso 1 1 calc R . .
H36C H 0.0567 0.3721 0.4337 0.124 Uiso 1 1 calc R . .
C37 C 0.2014(6) 0.3522(3) 0.1700(4) 0.0251(17) Uani 1 1 d . . .
H37A H 0.1305 0.3582 0.1972 0.030 Uiso 1 1 calc R . .
H37B H 0.2291 0.3128 0.1784 0.030 Uiso 1 1 calc R . .
C38 C 0.1762(7) 0.3611(4) 0.0940(5) 0.036(2) Uani 1 1 d . . .
H38A H 0.2424 0.3483 0.0671 0.054 Uiso 1 1 calc R . .
H38B H 0.1623 0.4016 0.0852 0.054 Uiso 1 1 calc R . .
H38C H 0.1075 0.3391 0.0804 0.054 Uiso 1 1 calc R . .
C39 C 0.5142(7) 0.3911(4) 0.0864(4) 0.0312(18) Uani 1 1 d . . .
H39A H 0.4346 0.4062 0.0893 0.037 Uiso 1 1 calc R . .
H39B H 0.5124 0.3497 0.0962 0.037 Uiso 1 1 calc R . .
C40 C 0.5613(8) 0.4016(4) 0.0164(4) 0.040(2) Uani 1 1 d . . .
H40A H 0.5145 0.3811 -0.0182 0.060 Uiso 1 1 calc R . .
H40B H 0.6414 0.3880 0.0148 0.060 Uiso 1 1 calc R . .
H40C H 0.5593 0.4425 0.0064 0.060 Uiso 1 1 calc R . .
C41 C 0.8150(6) 0.3910(3) 0.2197(5) 0.034(2) Uani 1 1 d . . .
H41A H 0.7900 0.3508 0.2161 0.040 Uiso 1 1 calc R . .
H41B H 0.8743 0.3937 0.2569 0.040 Uiso 1 1 calc R . .
C42 C 0.8671(8) 0.4094(6) 0.1519(5) 0.056(3) Uani 1 1 d . . .
H42A H 0.8098 0.4047 0.1145 0.084 Uiso 1 1 calc R . .
H42B H 0.9350 0.3858 0.1423 0.084 Uiso 1 1 calc R . .
H42C H 0.8902 0.4494 0.1549 0.084 Uiso 1 1 calc R . .
C16A C 0.4015(19) 0.0464(10) 0.4567(12) 0.051(5) Uiso 0.50 1 d P B 2
H16D H 0.4160 0.0059 0.4484 0.076 Uiso 0.50 1 calc PR B 2
H16E H 0.3252 0.0511 0.4773 0.076 Uiso 0.50 1 calc PR B 2
H16F H 0.4609 0.0616 0.4882 0.076 Uiso 0.50 1 calc PR B 2
C15A C 0.4048(13) 0.0770(6) 0.3917(8) 0.019(3) Uiso 0.50 1 d P B 2
H15C H 0.3848 0.1175 0.3993 0.022 Uiso 0.50 1 calc PR B 2
H15D H 0.3472 0.0606 0.3589 0.022 Uiso 0.50 1 calc PR B 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 2.331(4) . ?
Ce1 O8 2.355(5) . ?
Ce1 O9 2.341(5) . ?
Ce1 O17 2.363(5) . ?
Ce1 O18 2.355(4) . ?
Ce1 O19 2.371(5) . ?
Ce1 N1 2.369(6) . ?
Ce1 N4 2.349(6) . ?
Co1 P1 2.1603(18) . ?
Co1 P2 2.153(2) . ?
Co1 P3 2.1590(19) . ?
Co1 C1 2.070(7) . ?
Co1 C2 2.068(7) . ?
Co1 C3 2.075(7) . ?
Co1 C4 2.086(7) . ?
Co1 C5 2.090(7) . ?
Co2 P4 2.157(2) . ?
Co2 P5 2.1706(19) . ?
Co2 P6 2.161(2) . ?
Co2 C6 2.073(7) . ?
Co2 C7 2.067(6) . ?
Co2 C8 2.074(7) . ?
Co2 C9 2.085(7) . ?
Co2 C10 2.084(7) . ?
P1 O1 1.611(5) . ?
P1 O2 1.597(5) . ?
P1 O7 1.519(5) . ?
P2 O3 1.600(5) . ?
P2 O4 1.599(5) . ?
P2 O8 1.511(5) . ?
P3 O5 1.614(4) . ?
P3 O6 1.585(5) . ?
P3 O9 1.508(5) . ?
P4 O11 1.606(5) . ?
P4 O12 1.610(5) . ?
P4 O17 1.498(5) . ?
P5 O13 1.598(5) . ?
P5 O14 1.612(5) . ?
P5 O18 1.513(5) . ?
P6 O15 1.617(5) . ?
P6 O16 1.597(5) . ?
P6 O19 1.497(5) . ?
O1 C11 1.442(9) . ?
O2 C13 1.458(7) . ?
O3 C15 1.448(19) . ?
O3 C15A 1.453(15) . ?
O4 C17 1.451(9) . ?
O5 C19 1.462(8) . ?
O6 C21 1.452(8) . ?
O11 C31 1.434(9) . ?
O12 C33 1.449(10) . ?
O13 C35 1.454(10) . ?
O14 C37 1.436(8) . ?
O15 C39 1.445(9) . ?
O16 C41 1.443(8) . ?
N1 N2 1.185(9) . ?
N2 N3 1.159(10) . ?
N4 N5 1.167(14) . ?
N4 N5A 1.151(15) . ?
N5 N6 1.14(2) . ?
N5A N6A 1.17(2) . ?
C1 C2 1.408(12) . ?
C1 C5 1.427(10) . ?
C2 C3 1.425(10) . ?
C3 C4 1.419(11) . ?
C4 C5 1.393(11) . ?
C6 C7 1.414(10) . ?
C6 C10 1.401(11) . ?
C7 C8 1.400(10) . ?
C8 C9 1.408(11) . ?
C9 C10 1.420(10) . ?
C11 C12 1.501(11) . ?
C13 C14 1.480(12) . ?
C15 C16 1.52(2) . ?
C17 C18 1.517(12) . ?
C19 C20 1.507(10) . ?
C21 C22 1.513(11) . ?
C31 C32 1.509(12) . ?
C33 C34 1.431(13) . ?
C35 C36 1.422(13) . ?
C37 C38 1.509(11) . ?
C39 C40 1.487(12) . ?
C41 C42 1.513(14) . ?
C16A C15A 1.45(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 75.36(17) . . ?
O7 Ce1 O9 72.82(16) . . ?
O7 Ce1 O17 145.65(16) . . ?
O7 Ce1 O18 72.38(15) . . ?
O7 Ce1 O19 91.61(16) . . ?
O7 Ce1 N1 98.6(2) . . ?
O7 Ce1 N4 142.3(2) . . ?
O8 Ce1 O17 131.18(17) . . ?
O8 Ce1 O18 129.79(16) . . ?
O8 Ce1 O19 145.83(16) . . ?
O8 Ce1 N1 71.00(19) . . ?
O9 Ce1 O8 74.91(17) . . ?
O9 Ce1 O17 129.23(17) . . ?
O9 Ce1 O18 127.89(17) . . ?
O9 Ce1 O19 71.06(16) . . ?
O9 Ce1 N1 145.91(19) . . ?
O9 Ce1 N4 75.1(2) . . ?
O17 Ce1 O19 75.64(17) . . ?
O17 Ce1 N1 76.0(2) . . ?
O18 Ce1 O17 73.37(16) . . ?
O18 Ce1 O19 72.44(16) . . ?
O18 Ce1 N1 77.0(2) . . ?
N1 Ce1 O19 142.99(18) . . ?
N4 Ce1 O8 77.5(2) . . ?
N4 Ce1 O17 71.7(2) . . ?
N4 Ce1 O18 145.0(2) . . ?
N4 Ce1 O19 96.4(2) . . ?
N4 Ce1 N1 96.8(2) . . ?
P2 Co1 P1 91.16(7) . . ?
P2 Co1 P3 89.20(7) . . ?
P3 Co1 P1 91.22(7) . . ?
C1 Co1 P1 152.2(2) . . ?
C1 Co1 P2 93.9(2) . . ?
C1 Co1 P3 116.1(2) . . ?
C1 Co1 C3 67.5(3) . . ?
C1 Co1 C4 66.8(3) . . ?
C1 Co1 C5 40.1(3) . . ?
C2 Co1 P1 143.7(2) . . ?
C2 Co1 P2 125.2(2) . . ?
C2 Co1 P3 90.0(2) . . ?
C2 Co1 C1 39.8(3) . . ?
C2 Co1 C3 40.2(3) . . ?
C2 Co1 C4 66.7(3) . . ?
C2 Co1 C5 66.6(3) . . ?
C3 Co1 P1 104.2(2) . . ?
C3 Co1 P2 161.2(2) . . ?
C3 Co1 P3 101.0(2) . . ?
C3 Co1 C4 39.9(3) . . ?
C3 Co1 C5 66.6(3) . . ?
C4 Co1 P1 89.7(2) . . ?
C4 Co1 P2 131.6(2) . . ?
C4 Co1 P3 139.2(2) . . ?
C4 Co1 C5 39.0(3) . . ?
C5 Co1 P1 112.1(2) . . ?
C5 Co1 P2 97.8(2) . . ?
C5 Co1 P3 155.3(2) . . ?
P4 Co2 P5 89.94(7) . . ?
P4 Co2 P6 89.63(7) . . ?
P6 Co2 P5 91.49(7) . . ?
C6 Co2 P4 92.2(2) . . ?
C6 Co2 P5 146.7(2) . . ?
C6 Co2 P6 121.8(2) . . ?
C6 Co2 C8 66.4(3) . . ?
C6 Co2 C9 66.7(3) . . ?
C6 Co2 C10 39.4(3) . . ?
C7 Co2 P4 98.9(2) . . ?
C7 Co2 P5 107.0(2) . . ?
C7 Co2 P6 159.6(2) . . ?
C7 Co2 C6 39.9(3) . . ?
C7 Co2 C8 39.5(3) . . ?
C7 Co2 C9 66.8(3) . . ?
C7 Co2 C10 66.6(3) . . ?
C8 Co2 P4 135.0(2) . . ?
C8 Co2 P5 89.1(2) . . ?
C8 Co2 P6 135.4(2) . . ?
C8 Co2 C9 39.6(3) . . ?
C8 Co2 C10 66.3(3) . . ?
C9 Co2 P4 158.8(2) . . ?
C9 Co2 P5 108.8(2) . . ?
C9 Co2 P6 99.4(2) . . ?
C10 Co2 P4 121.1(2) . . ?
C10 Co2 P5 148.6(2) . . ?
C10 Co2 P6 93.1(2) . . ?
C10 Co2 C9 39.8(3) . . ?
O1 P1 Co1 111.82(19) . . ?
O2 P1 Co1 107.86(18) . . ?
O2 P1 O1 98.8(3) . . ?
O7 P1 Co1 119.52(19) . . ?
O7 P1 O1 107.7(3) . . ?
O7 P1 O2 109.1(3) . . ?
O3 P2 Co1 112.1(2) . . ?
O4 P2 Co1 107.32(19) . . ?
O4 P2 O3 100.4(3) . . ?
O8 P2 Co1 116.9(2) . . ?
O8 P2 O3 108.1(3) . . ?
O8 P2 O4 110.8(3) . . ?
O5 P3 Co1 111.89(19) . . ?
O6 P3 Co1 105.71(19) . . ?
O6 P3 O5 102.0(3) . . ?
O9 P3 Co1 118.9(2) . . ?
O9 P3 O5 106.7(3) . . ?
O9 P3 O6 110.4(3) . . ?
O11 P4 Co2 112.2(2) . . ?
O11 P4 O12 101.8(3) . . ?
O12 P4 Co2 106.0(2) . . ?
O17 P4 Co2 118.3(2) . . ?
O17 P4 O11 107.2(3) . . ?
O17 P4 O12 110.2(3) . . ?
O13 P5 Co2 110.3(2) . . ?
O13 P5 O14 101.9(3) . . ?
O14 P5 Co2 105.57(19) . . ?
O18 P5 Co2 120.51(18) . . ?
O18 P5 O13 107.9(3) . . ?
O18 P5 O14 109.0(3) . . ?
O15 P6 Co2 112.5(2) . . ?
O16 P6 Co2 107.8(2) . . ?
O16 P6 O15 99.3(3) . . ?
O19 P6 Co2 118.5(2) . . ?
O19 P6 O15 107.4(3) . . ?
O19 P6 O16 109.6(3) . . ?
C11 O1 P1 124.0(5) . . ?
C13 O2 P1 117.6(4) . . ?
C15 O3 P2 120.6(8) . . ?
C15 O3 C15A 25.5(8) . . ?
C15A O3 P2 124.9(6) . . ?
C17 O4 P2 119.2(5) . . ?
C19 O5 P3 120.9(4) . . ?
C21 O6 P3 118.8(4) . . ?
P1 O7 Ce1 136.5(3) . . ?
P2 O8 Ce1 139.7(3) . . ?
P3 O9 Ce1 140.4(3) . . ?
C31 O11 P4 122.8(5) . . ?
C33 O12 P4 120.0(5) . . ?
C35 O13 P5 121.0(5) . . ?
C37 O14 P5 119.0(4) . . ?
C39 O15 P6 122.4(5) . . ?
C41 O16 P6 119.7(5) . . ?
P4 O17 Ce1 142.2(3) . . ?
P5 O18 Ce1 139.1(3) . . ?
P6 O19 Ce1 138.3(3) . . ?
N2 N1 Ce1 132.6(5) . . ?
N3 N2 N1 177.4(8) . . ?
N5 N4 Ce1 155.8(9) . . ?
N5A N4 Ce1 165.8(9) . . ?
N5A N4 N5 27.3(8) . . ?
N6 N5 N4 178(2) . . ?
N4 N5A N6A 176.4(19) . . ?
C2 C1 Co1 70.0(4) . . ?
C2 C1 C5 107.2(6) . . ?
C5 C1 Co1 70.7(4) . . ?
C1 C2 Co1 70.2(4) . . ?
C1 C2 C3 108.7(7) . . ?
C3 C2 Co1 70.1(4) . . ?
C2 C3 Co1 69.6(4) . . ?
C4 C3 Co1 70.5(4) . . ?
C4 C3 C2 106.8(7) . . ?
C3 C4 Co1 69.6(4) . . ?
C5 C4 Co1 70.7(4) . . ?
C5 C4 C3 108.9(7) . . ?
C1 C5 Co1 69.2(4) . . ?
C4 C5 Co1 70.4(4) . . ?
C4 C5 C1 108.4(7) . . ?
C7 C6 Co2 69.8(4) . . ?
C10 C6 Co2 70.7(4) . . ?
C10 C6 C7 108.1(6) . . ?
C6 C7 Co2 70.3(4) . . ?
C8 C7 Co2 70.5(4) . . ?
C8 C7 C6 107.7(6) . . ?
C7 C8 Co2 70.0(4) . . ?
C7 C8 C9 108.9(6) . . ?
C9 C8 Co2 70.6(4) . . ?
C8 C9 Co2 69.8(4) . . ?
C8 C9 C10 107.0(7) . . ?
C10 C9 Co2 70.0(4) . . ?
C6 C10 Co2 69.9(4) . . ?
C6 C10 C9 108.2(6) . . ?
C9 C10 Co2 70.1(4) . . ?
O1 C11 C12 107.4(7) . . ?
O2 C13 C14 110.2(6) . . ?
O3 C15 C16 106.7(14) . . ?
O4 C17 C18 109.6(6) . . ?
O5 C19 C20 110.8(6) . . ?
O6 C21 C22 108.3(6) . . ?
O11 C31 C32 108.7(8) . . ?
C34 C33 O12 112.7(8) . . ?
C36 C35 O13 111.8(8) . . ?
O14 C37 C38 107.4(6) . . ?
O15 C39 C40 107.1(7) . . ?
O16 C41 C42 111.3(7) . . ?
C16A C15A O3 109.8(13) . . ?

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 N1 N2 N3 -174(100) . . . . ?
Ce1 N4 N5 N6 -146(75) . . . . ?
Ce1 N4 N5A N6A -49(32) . . . . ?
Co1 P1 O1 C11 -98.2(5) . . . . ?
Co1 P1 O2 C13 179.1(4) . . . . ?
Co1 P1 O7 Ce1 -32.4(5) . . . . ?
Co1 P2 O3 C15 -122.1(10) . . . . ?
Co1 P2 O3 C15A -92.1(9) . . . . ?
Co1 P2 O4 C17 178.4(5) . . . . ?
Co1 P2 O8 Ce1 -30.6(5) . . . . ?
Co1 P3 O5 C19 -119.1(5) . . . . ?
Co1 P3 O6 C21 174.4(4) . . . . ?
Co1 P3 O9 Ce1 -14.4(5) . . . . ?
Co1 C1 C2 C3 -59.8(5) . . . . ?
Co1 C1 C5 C4 59.7(5) . . . . ?
Co1 C2 C3 C4 -61.1(5) . . . . ?
Co1 C3 C4 C5 -60.0(5) . . . . ?
Co1 C4 C5 C1 -59.0(5) . . . . ?
Co2 P4 O11 C31 -124.1(5) . . . . ?
Co2 P4 O12 C33 -178.8(5) . . . . ?
Co2 P4 O17 Ce1 -11.4(6) . . . . ?
Co2 P5 O13 C35 -131.3(6) . . . . ?
Co2 P5 O14 C37 178.6(5) . . . . ?
Co2 P5 O18 Ce1 -12.8(5) . . . . ?
Co2 P6 O15 C39 -90.3(5) . . . . ?
Co2 P6 O16 C41 166.2(5) . . . . ?
Co2 P6 O19 Ce1 -33.0(5) . . . . ?
Co2 C6 C7 C8 -60.9(5) . . . . ?
Co2 C6 C10 C9 59.9(5) . . . . ?
Co2 C7 C8 C9 -60.1(5) . . . . ?
Co2 C8 C9 C10 -60.5(5) . . . . ?
Co2 C9 C10 C6 -59.7(5) . . . . ?
P1 Co1 P2 O3 94.1(2) . . . . ?
P1 Co1 P2 O4 -156.6(2) . . . . ?
P1 Co1 P2 O8 -31.5(2) . . . . ?
P1 Co1 P3 O5 174.7(2) . . . . ?
P1 Co1 P3 O6 -75.1(2) . . . . ?
P1 Co1 P3 O9 49.5(2) . . . . ?
P1 Co1 C1 C2 114.9(6) . . . . ?
P1 Co1 C1 C5 -2.5(8) . . . . ?
P1 Co1 C2 C1 -134.5(4) . . . . ?
P1 Co1 C2 C3 -15.0(6) . . . . ?
P1 Co1 C3 C2 170.9(4) . . . . ?
P1 Co1 C3 C4 -71.8(4) . . . . ?
P1 Co1 C4 C3 112.9(4) . . . . ?
P1 Co1 C4 C5 -127.3(4) . . . . ?
P1 Co1 C5 C1 178.7(4) . . . . ?
P1 Co1 C5 C4 59.2(5) . . . . ?
P1 O1 C11 C12 -148.3(6) . . . . ?
P1 O2 C13 C14 -123.7(6) . . . . ?
P2 Co1 P1 O1 -174.1(2) . . . . ?
P2 Co1 P1 O2 -66.5(2) . . . . ?
P2 Co1 P1 O7 58.8(2) . . . . ?
P2 Co1 P3 O5 83.6(2) . . . . ?
P2 Co1 P3 O6 -166.2(2) . . . . ?
P2 Co1 P3 O9 -41.6(2) . . . . ?
P2 Co1 C1 C2 -145.1(4) . . . . ?
P2 Co1 C1 C5 97.5(4) . . . . ?
P2 Co1 C2 C1 44.3(5) . . . . ?
P2 Co1 C2 C3 163.8(4) . . . . ?
P2 Co1 C3 C2 -45.0(9) . . . . ?
P2 Co1 C3 C4 72.3(8) . . . . ?
P2 Co1 C4 C3 -155.8(3) . . . . ?
P2 Co1 C4 C5 -36.0(5) . . . . ?
P2 Co1 C5 C1 -86.8(4) . . . . ?
P2 Co1 C5 C4 153.6(4) . . . . ?
P2 O3 C15 C16 156.6(10) . . . . ?
P2 O3 C15A C16A -148.6(12) . . . . ?
P2 O4 C17 C18 103.9(7) . . . . ?
P3 Co1 P1 O1 96.6(2) . . . . ?
P3 Co1 P1 O2 -155.8(2) . . . . ?
P3 Co1 P1 O7 -30.5(2) . . . . ?
P3 Co1 P2 O3 -174.7(2) . . . . ?
P3 Co1 P2 O4 -65.4(2) . . . . ?
P3 Co1 P2 O8 59.7(2) . . . . ?
P3 Co1 C1 C2 -54.0(4) . . . . ?
P3 Co1 C1 C5 -171.5(4) . . . . ?
P3 Co1 C2 C1 133.4(4) . . . . ?
P3 Co1 C2 C3 -107.1(4) . . . . ?
P3 Co1 C3 C2 76.8(4) . . . . ?
P3 Co1 C3 C4 -165.9(4) . . . . ?
P3 Co1 C4 C3 21.4(5) . . . . ?
P3 Co1 C4 C5 141.2(4) . . . . ?
P3 Co1 C5 C1 18.5(8) . . . . ?
P3 Co1 C5 C4 -101.0(6) . . . . ?
P3 O5 C19 C20 -94.3(7) . . . . ?
P3 O6 C21 C22 -175.3(5) . . . . ?
P4 Co2 P5 O13 85.9(2) . . . . ?
P4 Co2 P5 O14 -164.7(2) . . . . ?
P4 Co2 P5 O18 -40.9(2) . . . . ?
P4 Co2 P6 O15 -173.4(2) . . . . ?
P4 Co2 P6 O16 -65.0(2) . . . . ?
P4 Co2 P6 O19 60.2(2) . . . . ?
P4 Co2 C6 C7 -101.2(4) . . . . ?
P4 Co2 C6 C10 140.1(4) . . . . ?
P4 Co2 C7 C6 82.7(4) . . . . ?
P4 Co2 C7 C8 -159.3(4) . . . . ?
P4 Co2 C8 C7 29.6(5) . . . . ?
P4 Co2 C8 C9 149.2(4) . . . . ?
P4 Co2 C9 C8 -87.1(7) . . . . ?
P4 Co2 C9 C10 30.7(9) . . . . ?
P4 Co2 C10 C6 -48.4(5) . . . . ?
P4 Co2 C10 C9 -167.5(4) . . . . ?
P4 O11 C31 C32 -132.3(6) . . . . ?
P4 O12 C33 C34 -110.6(9) . . . . ?
P5 Co2 P4 O11 175.9(2) . . . . ?
P5 Co2 P4 O12 -73.9(2) . . . . ?
P5 Co2 P4 O17 50.3(3) . . . . ?
P5 Co2 P6 O15 96.6(2) . . . . ?
P5 Co2 P6 O16 -154.9(2) . . . . ?
P5 Co2 P6 O19 -29.8(2) . . . . ?
P5 Co2 C6 C7 -8.1(6) . . . . ?
P5 Co2 C6 C10 -126.7(4) . . . . ?
P5 Co2 C7 C6 175.4(4) . . . . ?
P5 Co2 C7 C8 -66.6(4) . . . . ?
P5 Co2 C8 C7 118.6(4) . . . . ?
P5 Co2 C8 C9 -121.8(4) . . . . ?
P5 Co2 C9 C8 63.9(4) . . . . ?
P5 Co2 C9 C10 -178.3(4) . . . . ?
P5 Co2 C10 C6 122.2(4) . . . . ?
P5 Co2 C10 C9 3.0(7) . . . . ?
P5 O13 C35 C36 168.6(9) . . . . ?
P5 O14 C37 C38 -177.3(5) . . . . ?
P6 Co2 P4 O11 84.4(2) . . . . ?
P6 Co2 P4 O12 -165.4(2) . . . . ?
P6 Co2 P4 O17 -41.2(3) . . . . ?
P6 Co2 P5 O13 175.5(2) . . . . ?
P6 Co2 P5 O14 -75.1(2) . . . . ?
P6 Co2 P5 O18 48.8(2) . . . . ?
P6 Co2 C6 C7 167.9(4) . . . . ?
P6 Co2 C6 C10 49.2(5) . . . . ?
P6 Co2 C7 C6 -30.8(8) . . . . ?
P6 Co2 C7 C8 87.2(7) . . . . ?
P6 Co2 C8 C7 -150.2(4) . . . . ?
P6 Co2 C8 C9 -30.6(5) . . . . ?
P6 Co2 C9 C8 158.8(4) . . . . ?
P6 Co2 C9 C10 -83.5(4) . . . . ?
P6 Co2 C10 C6 -139.8(4) . . . . ?
P6 Co2 C10 C9 101.0(4) . . . . ?
P6 O15 C39 C40 -163.1(6) . . . . ?
P6 O16 C41 C42 95.3(7) . . . . ?
O1 P1 O2 C13 -64.5(5) . . . . ?
O1 P1 O7 Ce1 -161.4(4) . . . . ?
O2 P1 O1 C11 148.4(5) . . . . ?
O2 P1 O7 Ce1 92.2(4) . . . . ?
O3 P2 O4 C17 -64.3(5) . . . . ?
O3 P2 O8 Ce1 -158.2(4) . . . . ?
O4 P2 O3 C15 124.2(10) . . . . ?
O4 P2 O3 C15A 154.3(9) . . . . ?
O4 P2 O8 Ce1 92.8(5) . . . . ?
O5 P3 O6 C21 -68.5(5) . . . . ?
O5 P3 O9 Ce1 -142.0(4) . . . . ?
O6 P3 O5 C19 128.4(5) . . . . ?
O6 P3 O9 Ce1 107.9(4) . . . . ?
O7 Ce1 O8 P2 56.8(4) . . . . ?
O7 Ce1 O9 P3 -33.0(4) . . . . ?
O7 Ce1 O17 P4 -28.8(7) . . . . ?
O7 Ce1 O18 P5 -130.6(5) . . . . ?
O7 Ce1 O19 P6 132.5(4) . . . . ?
O7 Ce1 N1 N2 103.4(7) . . . . ?
O7 Ce1 N4 N5 93(2) . . . . ?
O7 Ce1 N4 N5A 5(4) . . . . ?
O7 P1 O1 C11 35.0(6) . . . . ?
O7 P1 O2 C13 47.8(5) . . . . ?
O8 Ce1 O7 P1 -18.0(4) . . . . ?
O8 Ce1 O9 P3 46.0(4) . . . . ?
O8 Ce1 O17 P4 -162.1(4) . . . . ?
O8 Ce1 O18 P5 177.0(4) . . . . ?
O8 Ce1 O19 P6 -161.7(3) . . . . ?
O8 Ce1 N1 N2 32.2(7) . . . . ?
O8 Ce1 N4 N5 138(2) . . . . ?
O8 Ce1 N4 N5A 50(4) . . . . ?
O8 P2 O3 C15 8.1(10) . . . . ?
O8 P2 O3 C15A 38.2(10) . . . . ?
O8 P2 O4 C17 49.8(6) . . . . ?
O9 Ce1 O7 P1 60.4(4) . . . . ?
O9 Ce1 O8 P2 -19.0(4) . . . . ?
O9 Ce1 O17 P4 92.4(5) . . . . ?
O9 Ce1 O18 P5 -80.4(5) . . . . ?
O9 Ce1 O19 P6 -156.3(4) . . . . ?
O9 Ce1 N1 N2 31.5(9) . . . . ?
O9 Ce1 N4 N5 60(2) . . . . ?
O9 Ce1 N4 N5A -27(4) . . . . ?
O9 P3 O5 C19 12.5(6) . . . . ?
O9 P3 O6 C21 44.7(5) . . . . ?
O11 P4 O12 C33 -61.4(6) . . . . ?
O11 P4 O17 Ce1 -139.4(5) . . . . ?
O12 P4 O11 C31 123.1(6) . . . . ?
O12 P4 O17 Ce1 110.6(5) . . . . ?
O13 P5 O14 C37 -66.1(5) . . . . ?
O13 P5 O18 Ce1 -140.6(4) . . . . ?
O14 P5 O13 C35 116.9(6) . . . . ?
O14 P5 O18 Ce1 109.4(4) . . . . ?
O15 P6 O16 C41 -76.5(6) . . . . ?
O15 P6 O19 Ce1 -161.8(4) . . . . ?
O16 P6 O15 C39 155.9(5) . . . . ?
O16 P6 O19 Ce1 91.3(4) . . . . ?
O17 Ce1 O7 P1 -163.5(3) . . . . ?
O17 Ce1 O8 P2 -148.3(4) . . . . ?
O17 Ce1 O9 P3 177.3(4) . . . . ?
O17 Ce1 O18 P5 46.8(4) . . . . ?
O17 Ce1 O19 P6 -15.2(4) . . . . ?
O17 Ce1 N1 N2 -111.2(8) . . . . ?
O17 Ce1 N4 N5 -81(2) . . . . ?
O17 Ce1 N4 N5A -168(4) . . . . ?
O17 P4 O11 C31 7.4(6) . . . . ?
O17 P4 O12 C33 52.1(6) . . . . ?
O18 Ce1 O7 P1 -159.0(5) . . . . ?
O18 Ce1 O8 P2 108.1(4) . . . . ?
O18 Ce1 O9 P3 -83.1(5) . . . . ?
O18 Ce1 O17 P4 -33.3(5) . . . . ?
O18 Ce1 O19 P6 61.5(4) . . . . ?
O18 Ce1 N1 N2 173.0(8) . . . . ?
O18 Ce1 N4 N5 -77(2) . . . . ?
O18 Ce1 N4 N5A -164(4) . . . . ?
O18 P5 O13 C35 2.2(7) . . . . ?
O18 P5 O14 C37 47.8(6) . . . . ?
O19 Ce1 O7 P1 130.0(4) . . . . ?
O19 Ce1 O8 P2 -13.7(6) . . . . ?
O19 Ce1 O9 P3 -130.9(5) . . . . ?
O19 Ce1 O17 P4 42.3(5) . . . . ?
O19 Ce1 O18 P5 -33.0(4) . . . . ?
O19 Ce1 N1 N2 -152.2(6) . . . . ?
O19 Ce1 N4 N5 -8(2) . . . . ?
O19 Ce1 N4 N5A -96(4) . . . . ?
O19 P6 O15 C39 41.9(6) . . . . ?
O19 P6 O16 C41 35.8(7) . . . . ?
N1 Ce1 O7 P1 -85.7(4) . . . . ?
N1 Ce1 O8 P2 161.5(5) . . . . ?
N1 Ce1 O9 P3 46.7(6) . . . . ?
N1 Ce1 O17 P4 -113.6(6) . . . . ?
N1 Ce1 O18 P5 125.9(5) . . . . ?
N1 Ce1 O19 P6 25.9(6) . . . . ?
N1 Ce1 N4 N5 -154(2) . . . . ?
N1 Ce1 N4 N5A 119(4) . . . . ?
N4 Ce1 O7 P1 27.4(6) . . . . ?
N4 Ce1 O8 P2 -96.7(5) . . . . ?
N4 Ce1 O9 P3 126.8(5) . . . . ?
N4 Ce1 O17 P4 144.2(6) . . . . ?
N4 Ce1 O18 P5 42.7(7) . . . . ?
N4 Ce1 O19 P6 -84.5(4) . . . . ?
N4 Ce1 N1 N2 -42.0(8) . . . . ?
N5 N4 N5A N6A -165(32) . . . . ?
N5A N4 N5 N6 2(75) . . . . ?
C1 Co1 P1 O1 -73.5(6) . . . . ?
C1 Co1 P1 O2 34.1(6) . . . . ?
C1 Co1 P1 O7 159.4(5) . . . . ?
C1 Co1 P2 O3 -58.6(3) . . . . ?
C1 Co1 P2 O4 50.7(3) . . . . ?
C1 Co1 P2 O8 175.8(3) . . . . ?
C1 Co1 P3 O5 -10.4(3) . . . . ?
C1 Co1 P3 O6 99.8(3) . . . . ?
C1 Co1 P3 O9 -135.6(3) . . . . ?
C1 Co1 C2 C3 119.5(6) . . . . ?
C1 Co1 C3 C2 -37.1(5) . . . . ?
C1 Co1 C3 C4 80.2(5) . . . . ?
C1 Co1 C4 C3 -82.2(5) . . . . ?
C1 Co1 C4 C5 37.6(5) . . . . ?
C1 Co1 C5 C4 -119.6(7) . . . . ?
C1 C2 C3 Co1 59.8(5) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C2 Co1 P1 O1 4.9(4) . . . . ?
C2 Co1 P1 O2 112.5(4) . . . . ?
C2 Co1 P1 O7 -122.2(4) . . . . ?
C2 Co1 P2 O3 -85.3(3) . . . . ?
C2 Co1 P2 O4 24.0(3) . . . . ?
C2 Co1 P2 O8 149.2(3) . . . . ?
C2 Co1 P3 O5 -41.6(3) . . . . ?
C2 Co1 P3 O6 68.6(3) . . . . ?
C2 Co1 P3 O9 -166.8(3) . . . . ?
C2 Co1 C1 C5 -117.5(6) . . . . ?
C2 Co1 C3 C4 117.3(6) . . . . ?
C2 Co1 C4 C3 -38.7(4) . . . . ?
C2 Co1 C4 C5 81.1(5) . . . . ?
C2 Co1 C5 C1 38.2(5) . . . . ?
C2 Co1 C5 C4 -81.3(5) . . . . ?
C2 C1 C5 Co1 -60.8(5) . . . . ?
C2 C1 C5 C4 -1.1(8) . . . . ?
C2 C3 C4 Co1 60.5(5) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 Co1 P1 O1 -5.0(3) . . . . ?
C3 Co1 P1 O2 102.6(3) . . . . ?
C3 Co1 P1 O7 -132.1(3) . . . . ?
C3 Co1 P2 O3 -51.3(7) . . . . ?
C3 Co1 P2 O4 58.0(7) . . . . ?
C3 Co1 P2 O8 -176.9(7) . . . . ?
C3 Co1 P3 O5 -80.6(3) . . . . ?
C3 Co1 P3 O6 29.7(3) . . . . ?
C3 Co1 P3 O9 154.3(3) . . . . ?
C3 Co1 C1 C2 37.5(4) . . . . ?
C3 Co1 C1 C5 -80.0(5) . . . . ?
C3 Co1 C2 C1 -119.5(6) . . . . ?
C3 Co1 C4 C5 119.8(6) . . . . ?
C3 Co1 C5 C1 82.2(5) . . . . ?
C3 Co1 C5 C4 -37.3(5) . . . . ?
C3 C4 C5 Co1 59.3(5) . . . . ?
C3 C4 C5 C1 0.4(8) . . . . ?
C4 Co1 P1 O1 -42.5(3) . . . . ?
C4 Co1 P1 O2 65.1(3) . . . . ?
C4 Co1 P1 O7 -169.6(3) . . . . ?
C4 Co1 P2 O3 3.5(3) . . . . ?
C4 Co1 P2 O4 112.8(3) . . . . ?
C4 Co1 P2 O8 -122.1(3) . . . . ?
C4 Co1 P3 O5 -94.4(4) . . . . ?
C4 Co1 P3 O6 15.9(4) . . . . ?
C4 Co1 P3 O9 140.5(4) . . . . ?
C4 Co1 C1 C2 80.9(5) . . . . ?
C4 Co1 C1 C5 -36.5(5) . . . . ?
C4 Co1 C2 C1 -81.2(5) . . . . ?
C4 Co1 C2 C3 38.3(4) . . . . ?
C4 Co1 C3 C2 -117.3(6) . . . . ?
C4 Co1 C5 C1 119.6(7) . . . . ?
C5 Co1 P1 O1 -75.2(3) . . . . ?
C5 Co1 P1 O2 32.4(3) . . . . ?
C5 Co1 P1 O7 157.7(3) . . . . ?
C5 Co1 P2 O3 -18.5(3) . . . . ?
C5 Co1 P2 O4 90.8(3) . . . . ?
C5 Co1 P2 O8 -144.0(3) . . . . ?
C5 Co1 P3 O5 -23.6(6) . . . . ?
C5 Co1 P3 O6 86.6(6) . . . . ?
C5 Co1 P3 O9 -148.8(6) . . . . ?
C5 Co1 C1 C2 117.5(6) . . . . ?
C5 Co1 C2 C1 -38.5(4) . . . . ?
C5 Co1 C2 C3 81.0(5) . . . . ?
C5 Co1 C3 C2 -80.8(5) . . . . ?
C5 Co1 C3 C4 36.5(4) . . . . ?
C5 Co1 C4 C3 -119.8(6) . . . . ?
C5 C1 C2 Co1 61.2(5) . . . . ?
C5 C1 C2 C3 1.5(8) . . . . ?
C6 Co2 P4 O11 -37.4(3) . . . . ?
C6 Co2 P4 O12 72.9(3) . . . . ?
C6 Co2 P4 O17 -163.0(3) . . . . ?
C6 Co2 P5 O13 -7.9(4) . . . . ?
C6 Co2 P5 O14 101.5(4) . . . . ?
C6 Co2 P5 O18 -134.7(4) . . . . ?
C6 Co2 P6 O15 -81.1(3) . . . . ?
C6 Co2 P6 O16 27.3(3) . . . . ?
C6 Co2 P6 O19 152.5(3) . . . . ?
C6 Co2 C7 C8 118.0(6) . . . . ?
C6 Co2 C8 C7 -38.2(4) . . . . ?
C6 Co2 C8 C9 81.4(5) . . . . ?
C6 Co2 C9 C8 -80.6(4) . . . . ?
C6 Co2 C9 C10 37.1(4) . . . . ?
C6 Co2 C10 C9 -119.1(6) . . . . ?
C6 C7 C8 Co2 60.7(5) . . . . ?
C6 C7 C8 C9 0.6(8) . . . . ?
C7 Co2 P4 O11 -77.0(3) . . . . ?
C7 Co2 P4 O12 33.3(3) . . . . ?
C7 Co2 P4 O17 157.4(3) . . . . ?
C7 Co2 P5 O13 -13.3(3) . . . . ?
C7 Co2 P5 O14 96.1(3) . . . . ?
C7 Co2 P5 O18 -140.1(3) . . . . ?
C7 Co2 P6 O15 -58.3(7) . . . . ?
C7 Co2 P6 O16 50.1(7) . . . . ?
C7 Co2 P6 O19 175.3(6) . . . . ?
C7 Co2 C6 C10 -118.6(6) . . . . ?
C7 Co2 C8 C9 119.6(6) . . . . ?
C7 Co2 C9 C8 -37.0(4) . . . . ?
C7 Co2 C9 C10 80.8(5) . . . . ?
C7 Co2 C10 C6 37.9(4) . . . . ?
C7 Co2 C10 C9 -81.3(5) . . . . ?
C7 C6 C10 Co2 -60.1(5) . . . . ?
C7 C6 C10 C9 -0.2(8) . . . . ?
C7 C8 C9 Co2 59.7(5) . . . . ?
C7 C8 C9 C10 -0.8(8) . . . . ?
C8 Co2 P4 O11 -95.5(4) . . . . ?
C8 Co2 P4 O12 14.7(4) . . . . ?
C8 Co2 P4 O17 138.9(4) . . . . ?
C8 Co2 P5 O13 -49.1(3) . . . . ?
C8 Co2 P5 O14 60.3(3) . . . . ?
C8 Co2 P5 O18 -175.8(3) . . . . ?
C8 Co2 P6 O15 6.5(4) . . . . ?
C8 Co2 P6 O16 114.9(4) . . . . ?
C8 Co2 P6 O19 -119.9(4) . . . . ?
C8 Co2 C6 C7 37.8(4) . . . . ?
C8 Co2 C6 C10 -80.8(5) . . . . ?
C8 Co2 C7 C6 -118.0(6) . . . . ?
C8 Co2 C9 C10 117.8(6) . . . . ?
C8 Co2 C10 C6 81.1(4) . . . . ?
C8 Co2 C10 C9 -38.0(4) . . . . ?
C8 C9 C10 Co2 60.3(5) . . . . ?
C8 C9 C10 C6 0.6(8) . . . . ?
C9 Co2 P4 O11 -31.5(7) . . . . ?
C9 Co2 P4 O12 78.8(7) . . . . ?
C9 Co2 P4 O17 -157.1(7) . . . . ?
C9 Co2 P5 O13 -84.0(3) . . . . ?
C9 Co2 P5 O14 25.4(3) . . . . ?
C9 Co2 P5 O18 149.3(3) . . . . ?
C9 Co2 P6 O15 -12.7(3) . . . . ?
C9 Co2 P6 O16 95.7(3) . . . . ?
C9 Co2 P6 O19 -139.1(3) . . . . ?
C9 Co2 C6 C7 81.1(5) . . . . ?
C9 Co2 C6 C10 -37.5(4) . . . . ?
C9 Co2 C7 C6 -80.9(5) . . . . ?
C9 Co2 C7 C8 37.0(4) . . . . ?
C9 Co2 C8 C7 -119.6(6) . . . . ?
C9 Co2 C10 C6 119.1(6) . . . . ?
C10 Co2 P4 O11 -9.0(3) . . . . ?
C10 Co2 P4 O12 101.2(3) . . . . ?
C10 Co2 P4 O17 -134.6(3) . . . . ?
C10 Co2 P5 O13 -86.0(5) . . . . ?
C10 Co2 P5 O14 23.4(5) . . . . ?
C10 Co2 P5 O18 147.2(5) . . . . ?
C10 Co2 P6 O15 -52.3(3) . . . . ?
C10 Co2 P6 O16 56.1(3) . . . . ?
C10 Co2 P6 O19 -178.7(3) . . . . ?
C10 Co2 C6 C7 118.6(6) . . . . ?
C10 Co2 C7 C6 -37.4(4) . . . . ?
C10 Co2 C7 C8 80.6(5) . . . . ?
C10 Co2 C8 C7 -81.4(5) . . . . ?
C10 Co2 C8 C9 38.3(4) . . . . ?
C10 Co2 C9 C8 -117.8(6) . . . . ?
C10 C6 C7 Co2 60.6(5) . . . . ?
C10 C6 C7 C8 -0.3(8) . . . . ?
C15 O3 C15A C16A -60(2) . . . . ?
C15A O3 C15 C16 49(2) . . . . ?
####################################################################### 
# 
# 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_ka17a
_database_code_depnum_ccdc_archive 'CCDC 1452360'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_audit_creation_date             2014-08-29
_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         'C72 H100 B2 Ce Co2 N2 O18 P6, 0.5(C4 H10 O)'
_chemical_formula_sum            'C74 H105 B2 Ce Co2 N2 O18.50 P6'
_chemical_formula_weight         1784.02
_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'
B B 0.0090 0.0039 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   53.8313(8)
_cell_length_b                   13.75432(14)
_cell_length_c                   22.3077(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16516.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22562
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.4860
_cell_measurement_theta_min      4.1180
_exptl_absorpt_coefficient_mu    8.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48515
_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            orange

_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            91912
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.86
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.8890
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00   31.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   57.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00   10.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  109.0000   42.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   35.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   35.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   31.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   97.00  170.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
  8 omega   83.00  171.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   80.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00  122.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 13 omega   49.00  138.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  -90.0000 89
;
_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      -0.0277433000
_diffrn_orient_matrix_UB_12      0.0274337000
_diffrn_orient_matrix_UB_13      -0.0015488000
_diffrn_orient_matrix_UB_21      0.0028543000
_diffrn_orient_matrix_UB_22      0.0533682000
_diffrn_orient_matrix_UB_23      0.0603091000
_diffrn_orient_matrix_UB_31      0.0064116000
_diffrn_orient_matrix_UB_32      0.0945932000
_diffrn_orient_matrix_UB_33      -0.0335982000
_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                21744
_reflns_number_total             26902
_reflns_odcompleteness_completeness 99.91
_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  
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         2.664
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(3)
_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     1910
_refine_ls_number_reflns         26902
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0576
_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     
'calc w=1/[σ²(Fo²)+(0.0370P)²+79.6102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1304
_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     iterative
_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 0.443234(6) 0.24522(3) 0.47553(3) 0.01419(8) Uani 1 1 d . A .
Co1 Co 0.51125(2) 0.37999(10) 0.53521(6) 0.0185(3) Uani 1 1 d . . .
Co2 Co 0.39888(2) 0.18059(10) 0.31847(6) 0.0189(3) Uani 1 1 d . . .
P1 P 0.47800(4) 0.45850(15) 0.50962(10) 0.0175(4) Uani 1 1 d . A .
P2 P 0.49031(4) 0.27784(16) 0.58872(9) 0.0191(4) Uani 1 1 d . A .
P3 P 0.50905(4) 0.28299(15) 0.45968(9) 0.0177(4) Uani 1 1 d . A .
P4 P 0.41718(4) 0.31768(15) 0.33460(10) 0.0204(4) Uani 1 1 d . . .
P5 P 0.38450(4) 0.18773(17) 0.40854(10) 0.0215(5) Uani 1 1 d . . .
P6 P 0.43186(4) 0.10107(16) 0.34477(10) 0.0201(4) Uani 1 1 d . . .
O1 O 0.35991(11) 0.2543(5) 0.4111(3) 0.0306(15) Uani 1 1 d . . .
O2 O 0.37420(11) 0.0846(4) 0.4279(3) 0.0278(14) Uani 1 1 d . . .
O3 O 0.42902(11) -0.0132(4) 0.3409(3) 0.0240(13) Uani 1 1 d . . .
O4 O 0.45222(11) 0.1183(5) 0.2932(3) 0.0260(14) Uani 1 1 d . . .
O5 O 0.43051(11) 0.3590(5) 0.2755(3) 0.0289(15) Uani 1 1 d . . .
O6 O 0.39619(11) 0.3967(4) 0.3449(3) 0.0252(13) Uani 1 1 d . . .
O7 O 0.40215(10) 0.2268(4) 0.4576(2) 0.0200(12) Uani 1 1 d U . .
O8 O 0.44363(10) 0.1230(4) 0.4058(3) 0.0219(13) Uani 1 1 d . . .
O9 O 0.43615(11) 0.3250(4) 0.3846(3) 0.0242(13) Uani 1 1 d . . .
O11 O 0.50640(11) 0.1955(4) 0.6199(3) 0.0282(14) Uani 1 1 d . . .
O12 O 0.48057(11) 0.3366(4) 0.6462(3) 0.0246(13) Uani 1 1 d . . .
O13 O 0.46975(11) 0.5397(4) 0.5569(3) 0.0240(13) Uani 1 1 d . . .
O14 O 0.48593(11) 0.5258(4) 0.4547(3) 0.0233(13) Uani 1 1 d . . .
O15 O 0.52422(11) 0.3201(5) 0.4022(3) 0.0275(14) Uani 1 1 d . . .
O16 O 0.52500(9) 0.1887(3) 0.4735(3) 0.0191(11) Uani 1 1 d . . .
O17 O 0.46866(10) 0.2263(4) 0.5575(3) 0.0212(12) Uani 1 1 d U . .
O18 O 0.45462(9) 0.4002(4) 0.4935(2) 0.0151(11) Uani 1 1 d U . .
O19 O 0.48275(9) 0.2514(4) 0.4385(2) 0.0163(11) Uani 1 1 d . . .
N1 N 0.41768(14) 0.3002(6) 0.5646(3) 0.0283(18) Uani 1 1 d . . .
N2 N 0.43531(14) 0.0847(5) 0.5288(3) 0.0249(17) Uani 1 1 d . . .
B1 B 0.3818(2) 0.3136(8) 0.6543(5) 0.031(3) Uani 1 1 d . . .
B2 B 0.44301(18) -0.1003(7) 0.5765(4) 0.022(2) Uani 1 1 d . . .
C1 C 0.38195(18) 0.2410(7) 0.2429(4) 0.031(2) Uani 1 1 d . . .
H1 H 0.3817 0.3077 0.2319 0.037 Uiso 1 1 calc R . .
C2 C 0.36412(17) 0.1915(7) 0.2797(4) 0.025(2) Uani 1 1 d U . .
H2 H 0.3501 0.2209 0.2980 0.030 Uiso 1 1 calc R . .
C3 C 0.37053(19) 0.0932(8) 0.2844(4) 0.035(2) Uani 1 1 d . . .
H3 H 0.3618 0.0450 0.3064 0.043 Uiso 1 1 calc R . .
C4 C 0.39250(19) 0.0785(7) 0.2504(4) 0.032(2) Uani 1 1 d . . .
H4 H 0.4008 0.0183 0.2447 0.039 Uiso 1 1 calc R . .
C5 C 0.39993(19) 0.1710(7) 0.2261(4) 0.033(2) Uani 1 1 d . . .
H5 H 0.4144 0.1831 0.2029 0.039 Uiso 1 1 calc R . .
C6 C 0.52628(17) 0.4655(8) 0.6037(4) 0.035(2) Uani 1 1 d . . .
H6 H 0.5175 0.4863 0.6384 0.041 Uiso 1 1 calc R . .
C7 C 0.52826(16) 0.5158(7) 0.5484(5) 0.033(2) Uani 1 1 d . . .
H7 H 0.5213 0.5777 0.5396 0.039 Uiso 1 1 calc R . .
C8 C 0.54238(15) 0.4581(7) 0.5087(4) 0.028(2) Uani 1 1 d . . .
H8 H 0.5460 0.4738 0.4682 0.033 Uiso 1 1 calc R . .
C9 C 0.55023(16) 0.3723(8) 0.5392(5) 0.034(2) Uani 1 1 d . . .
H9 H 0.5604 0.3219 0.5235 0.040 Uiso 1 1 calc R . .
C10 C 0.54010(17) 0.3770(7) 0.5970(5) 0.032(2) Uani 1 1 d . . .
H10 H 0.5421 0.3289 0.6271 0.038 Uiso 1 1 calc R . .
C11 C 0.35637(19) 0.3308(8) 0.4535(5) 0.044(3) Uani 1 1 d . . .
H11A H 0.3698 0.3797 0.4496 0.053 Uiso 1 1 calc R . .
H11B H 0.3567 0.3045 0.4948 0.053 Uiso 1 1 calc R . .
C12 C 0.3314(2) 0.3768(10) 0.4407(7) 0.068(4) Uani 1 1 d . . .
H12A H 0.3322 0.4114 0.4023 0.102 Uiso 1 1 calc R . .
H12B H 0.3273 0.4228 0.4727 0.102 Uiso 1 1 calc R . .
H12C H 0.3187 0.3262 0.4386 0.102 Uiso 1 1 calc R . .
C13 C 0.36144(18) 0.0750(7) 0.4861(4) 0.037(2) Uani 1 1 d . . .
H13A H 0.3656 0.1313 0.5120 0.044 Uiso 1 1 calc R . .
H13B H 0.3671 0.0151 0.5066 0.044 Uiso 1 1 calc R . .
C14 C 0.33382(19) 0.0707(9) 0.4765(6) 0.056(3) Uani 1 1 d . . .
H14A H 0.3299 0.0173 0.4489 0.084 Uiso 1 1 calc R . .
H14B H 0.3281 0.1323 0.4592 0.084 Uiso 1 1 calc R . .
H14C H 0.3255 0.0596 0.5149 0.084 Uiso 1 1 calc R . .
C15 C 0.41722(18) -0.0683(6) 0.3889(4) 0.028(2) Uani 1 1 d . . .
H15A H 0.3990 -0.0604 0.3869 0.033 Uiso 1 1 calc R . .
H15B H 0.4230 -0.0446 0.4283 0.033 Uiso 1 1 calc R . .
C16 C 0.42410(19) -0.1740(7) 0.3810(5) 0.034(2) Uani 1 1 d . . .
H16A H 0.4169 -0.1986 0.3436 0.051 Uiso 1 1 calc R . .
H16B H 0.4177 -0.2117 0.4149 0.051 Uiso 1 1 calc R . .
H16C H 0.4422 -0.1803 0.3794 0.051 Uiso 1 1 calc R . .
C17 C 0.4781(2) 0.0963(10) 0.3018(5) 0.058(4) Uani 1 1 d D . .
H17A H 0.4845 0.1397 0.3337 0.070 Uiso 1 1 calc R . .
H17B H 0.4870 0.1138 0.2644 0.070 Uiso 1 1 calc R . .
C18 C 0.4852(3) -0.0033(12) 0.3174(9) 0.097(6) Uani 1 1 d D . .
H18A H 0.4794 -0.0479 0.2861 0.146 Uiso 1 1 calc R . .
H18B H 0.4776 -0.0210 0.3558 0.146 Uiso 1 1 calc R . .
H18C H 0.5033 -0.0076 0.3209 0.146 Uiso 1 1 calc R . .
C19 C 0.45708(19) 0.3593(8) 0.2677(5) 0.036(2) Uani 1 1 d U . .
H19A H 0.4648 0.3154 0.2975 0.044 Uiso 1 1 calc R . .
H19B H 0.4636 0.4257 0.2746 0.044 Uiso 1 1 calc R . .
C20 C 0.4640(2) 0.3266(10) 0.2056(5) 0.054(3) Uani 1 1 d . . .
H20A H 0.4559 0.3689 0.1761 0.081 Uiso 1 1 calc R . .
H20B H 0.4584 0.2594 0.1996 0.081 Uiso 1 1 calc R . .
H20C H 0.4820 0.3300 0.2007 0.081 Uiso 1 1 calc R . .
C21 C 0.4029(2) 0.4951(6) 0.3627(5) 0.034(2) Uani 1 1 d . . .
H21A H 0.4170 0.5182 0.3380 0.041 Uiso 1 1 calc R . .
H21B H 0.4082 0.4954 0.4052 0.041 Uiso 1 1 calc R . .
C22 C 0.3817(2) 0.5600(8) 0.3548(6) 0.050(3) Uani 1 1 d . . .
H22A H 0.3764 0.5592 0.3127 0.075 Uiso 1 1 calc R . .
H22B H 0.3864 0.6263 0.3661 0.075 Uiso 1 1 calc R . .
H22C H 0.3679 0.5382 0.3802 0.075 Uiso 1 1 calc R . .
C31 C 0.5033(4) 0.0931(13) 0.6004(8) 0.022(4) Uiso 0.50 1 d P A 1
H31A H 0.5009 0.0901 0.5564 0.026 Uiso 0.50 1 calc PR A 1
H31B H 0.4886 0.0639 0.6199 0.026 Uiso 0.50 1 calc PR A 1
C32B C 0.5182(3) 0.0371(13) 0.6512(8) 0.024(4) Uiso 0.50 1 d P A 2
H32A H 0.5170 -0.0305 0.6376 0.036 Uiso 0.50 1 calc PR A 2
H32B H 0.5057 0.0494 0.6821 0.036 Uiso 0.50 1 calc PR A 2
H32C H 0.5348 0.0485 0.6679 0.036 Uiso 0.50 1 calc PR A 2
C33 C 0.46567(19) 0.2883(7) 0.6918(4) 0.032(2) Uani 1 1 d . A .
H33A H 0.4599 0.2244 0.6768 0.039 Uiso 1 1 calc R . .
H33B H 0.4509 0.3282 0.7013 0.039 Uiso 1 1 calc R . .
C34 C 0.4813(2) 0.2747(11) 0.7476(5) 0.065(4) Uani 1 1 d . . .
H34A H 0.4955 0.2325 0.7383 0.098 Uiso 1 1 calc R A .
H34B H 0.4712 0.2446 0.7791 0.098 Uiso 1 1 calc R . .
H34C H 0.4874 0.3380 0.7614 0.098 Uiso 1 1 calc R . .
C35 C 0.45089(17) 0.5190(6) 0.6025(4) 0.027(2) Uani 1 1 d . . .
H35A H 0.4490 0.4480 0.6081 0.032 Uiso 1 1 calc R . .
H35B H 0.4346 0.5465 0.5906 0.032 Uiso 1 1 calc R . .
C36 C 0.4600(2) 0.5661(8) 0.6596(5) 0.040(3) Uani 1 1 d . . .
H36A H 0.4636 0.6349 0.6520 0.060 Uiso 1 1 calc R . .
H36B H 0.4752 0.5333 0.6732 0.060 Uiso 1 1 calc R . .
H36C H 0.4472 0.5607 0.6906 0.060 Uiso 1 1 calc R . .
C37 C 0.46839(17) 0.5944(7) 0.4298(5) 0.035(2) Uani 1 1 d . . .
H37A H 0.4658 0.6491 0.4579 0.042 Uiso 1 1 calc R . .
H37B H 0.4522 0.5623 0.4227 0.042 Uiso 1 1 calc R . .
C38 C 0.47903(19) 0.6312(7) 0.3714(5) 0.037(2) Uani 1 1 d U . .
H38A H 0.4792 0.5784 0.3419 0.055 Uiso 1 1 calc R . .
H38B H 0.4960 0.6543 0.3780 0.055 Uiso 1 1 calc R . .
H38C H 0.4688 0.6848 0.3564 0.055 Uiso 1 1 calc R . .
C39 C 0.5138(2) 0.3904(8) 0.3620(5) 0.040(3) Uani 1 1 d . . .
H39A H 0.5189 0.4565 0.3744 0.047 Uiso 1 1 calc R . .
H39B H 0.4954 0.3870 0.3636 0.047 Uiso 1 1 calc R . .
C40 C 0.5223(2) 0.3719(12) 0.3003(5) 0.074(5) Uani 1 1 d . . .
H40A H 0.5160 0.4232 0.2738 0.111 Uiso 1 1 calc R . .
H40B H 0.5159 0.3088 0.2868 0.111 Uiso 1 1 calc R . .
H40C H 0.5405 0.3713 0.2993 0.111 Uiso 1 1 calc R . .
C41 C 0.52409(16) 0.1085(7) 0.4311(4) 0.028(2) Uani 1 1 d . . .
H41A H 0.5275 0.1327 0.3901 0.033 Uiso 1 1 calc R . .
H41B H 0.5073 0.0788 0.4314 0.033 Uiso 1 1 calc R . .
C42 C 0.54323(17) 0.0334(6) 0.4482(5) 0.032(2) Uani 1 1 d . . .
H42A H 0.5429 -0.0201 0.4192 0.048 Uiso 1 1 calc R . .
H42B H 0.5395 0.0083 0.4883 0.048 Uiso 1 1 calc R . .
H42C H 0.5598 0.0633 0.4482 0.048 Uiso 1 1 calc R . .
C50 C 0.40282(17) 0.3094(7) 0.6026(4) 0.028(2) Uani 1 1 d U A .
C51 C 0.37058(19) 0.2055(7) 0.6542(4) 0.031(2) Uani 1 1 d . A .
C52 C 0.38613(18) 0.1222(7) 0.6581(4) 0.031(2) Uani 1 1 d . . .
H52 H 0.4035 0.1319 0.6614 0.037 Uiso 1 1 calc R A .
C53 C 0.3773(2) 0.0284(7) 0.6574(4) 0.035(2) Uani 1 1 d . A .
H53 H 0.3885 -0.0248 0.6601 0.042 Uiso 1 1 calc R . .
C54 C 0.3522(2) 0.0120(7) 0.6526(4) 0.036(2) Uani 1 1 d . . .
H54 H 0.3459 -0.0525 0.6519 0.043 Uiso 1 1 calc R A .
C55 C 0.33636(19) 0.0903(8) 0.6490(5) 0.039(3) Uani 1 1 d . A .
H55 H 0.3190 0.0794 0.6460 0.047 Uiso 1 1 calc R . .
C56 C 0.34527(18) 0.1846(8) 0.6497(4) 0.034(2) Uani 1 1 d . . .
H56 H 0.3338 0.2369 0.6471 0.041 Uiso 1 1 calc R A .
C57 C 0.3623(2) 0.3976(7) 0.6381(4) 0.035(2) Uani 1 1 d . A .
C58 C 0.3423(2) 0.4173(7) 0.6784(5) 0.042(3) Uani 1 1 d . . .
H58 H 0.3408 0.3792 0.7137 0.050 Uiso 1 1 calc R A .
C59 C 0.3251(2) 0.4891(7) 0.6680(5) 0.046(3) Uani 1 1 d . A .
H59 H 0.3117 0.4984 0.6952 0.055 Uiso 1 1 calc R . .
C60 C 0.3272(3) 0.5470(8) 0.6188(6) 0.061(4) Uani 1 1 d . . .
H60 H 0.3154 0.5971 0.6116 0.074 Uiso 1 1 calc R A .
C61 C 0.3469(3) 0.5323(9) 0.5788(6) 0.070(5) Uani 1 1 d . A .
H61 H 0.3485 0.5726 0.5445 0.085 Uiso 1 1 calc R . .
C62 C 0.3639(2) 0.4587(7) 0.5893(5) 0.048(3) Uani 1 1 d . . .
H62 H 0.3772 0.4500 0.5619 0.057 Uiso 1 1 calc R A .
C63 C 0.39659(19) 0.3456(8) 0.7161(5) 0.039(3) Uani 1 1 d . A .
C64 C 0.4028(2) 0.4430(8) 0.7263(5) 0.045(3) Uani 1 1 d . . .
H64 H 0.3981 0.4898 0.6970 0.054 Uiso 1 1 calc R A .
C65 C 0.4152(3) 0.4744(10) 0.7765(6) 0.065(4) Uani 1 1 d . A .
H65 H 0.4190 0.5414 0.7811 0.079 Uiso 1 1 calc R . .
C66 C 0.4221(2) 0.4099(11) 0.8198(6) 0.066(5) Uani 1 1 d . . .
H66 H 0.4307 0.4318 0.8545 0.080 Uiso 1 1 calc R A .
C67 C 0.4166(2) 0.3120(10) 0.8129(5) 0.057(4) Uani 1 1 d . A .
H67 H 0.4212 0.2662 0.8427 0.068 Uiso 1 1 calc R . .
C68 C 0.4039(2) 0.2816(9) 0.7611(4) 0.042(3) Uani 1 1 d . . .
H68 H 0.4002 0.2145 0.7566 0.050 Uiso 1 1 calc R A .
C70 C 0.43822(15) 0.0082(6) 0.5490(4) 0.0176(17) Uani 1 1 d U A .
C71 C 0.47043(16) -0.1325(6) 0.5522(4) 0.0235(19) Uani 1 1 d . A .
C72 C 0.48729(17) -0.1829(6) 0.5876(5) 0.030(2) Uani 1 1 d . . .
H72 H 0.4836 -0.1922 0.6288 0.036 Uiso 1 1 calc R A .
C73 C 0.50935(17) -0.2201(7) 0.5650(5) 0.035(2) Uani 1 1 d . A .
H73 H 0.5202 -0.2554 0.5905 0.042 Uiso 1 1 calc R . .
C74 C 0.51546(17) -0.2062(7) 0.5058(5) 0.034(2) Uani 1 1 d . . .
H74 H 0.5304 -0.2323 0.4901 0.041 Uiso 1 1 calc R A .
C75 C 0.49974(17) -0.1543(7) 0.4698(6) 0.038(2) Uani 1 1 d . A .
H75 H 0.5040 -0.1431 0.4290 0.045 Uiso 1 1 calc R . .
C76 C 0.47773(17) -0.1181(6) 0.4922(4) 0.028(2) Uani 1 1 d . . .
H76 H 0.4671 -0.0823 0.4663 0.034 Uiso 1 1 calc R A .
C77 C 0.42179(17) -0.1697(6) 0.5479(4) 0.0235(19) Uani 1 1 d . A .
C78 C 0.42611(18) -0.2662(6) 0.5343(4) 0.030(2) Uani 1 1 d . . .
H78 H 0.4423 -0.2917 0.5412 0.036 Uiso 1 1 calc R A .
C79 C 0.40796(19) -0.3281(7) 0.5110(5) 0.038(3) Uani 1 1 d . A .
H79 H 0.4117 -0.3942 0.5026 0.046 Uiso 1 1 calc R . .
C80 C 0.3843(2) -0.2915(9) 0.5002(5) 0.051(3) Uani 1 1 d . . .
H80 H 0.3718 -0.3320 0.4838 0.061 Uiso 1 1 calc R A .
C81 C 0.3794(2) -0.1961(9) 0.5135(7) 0.059(4) Uani 1 1 d . A .
H81 H 0.3633 -0.1702 0.5062 0.070 Uiso 1 1 calc R . .
C82 C 0.39777(19) -0.1374(8) 0.5377(6) 0.044(3) Uani 1 1 d . . .
H82 H 0.3937 -0.0721 0.5476 0.053 Uiso 1 1 calc R A .
C83 C 0.44114(16) -0.0918(6) 0.6489(4) 0.0218(18) Uani 1 1 d . A .
C84 C 0.43374(18) -0.1708(7) 0.6835(5) 0.034(2) Uani 1 1 d . . .
H84 H 0.4294 -0.2297 0.6639 0.041 Uiso 1 1 calc R A .
C85 C 0.43248(19) -0.1668(8) 0.7460(5) 0.037(2) Uani 1 1 d . A .
H85 H 0.4272 -0.2221 0.7681 0.044 Uiso 1 1 calc R . .
C86 C 0.4388(2) -0.0834(9) 0.7755(4) 0.042(3) Uani 1 1 d . . .
H86 H 0.4383 -0.0805 0.8181 0.051 Uiso 1 1 calc R A .
C87 C 0.4461(2) -0.0025(8) 0.7421(5) 0.048(3) Uani 1 1 d . A .
H87 H 0.4504 0.0563 0.7619 0.057 Uiso 1 1 calc R . .
C88 C 0.44704(19) -0.0080(7) 0.6802(4) 0.034(2) Uani 1 1 d . . .
H88 H 0.4519 0.0481 0.6582 0.041 Uiso 1 1 calc R A .
Ce1A Ce 0.679008(7) 0.22766(3) 0.47745(2) 0.01255(8) Uani 1 1 d . . .
Co1A Co 0.73662(2) 0.43654(9) 0.43171(6) 0.0170(3) Uani 1 1 d . . .
Co2A Co 0.63905(2) -0.00919(9) 0.39229(6) 0.0151(3) Uani 1 1 d . . .
P1A P 0.74282(4) 0.28553(15) 0.45288(10) 0.0178(4) Uani 1 1 d . . .
P2A P 0.71122(4) 0.45139(15) 0.50548(10) 0.0169(4) Uani 1 1 d . . .
P3A P 0.70529(4) 0.40351(14) 0.37515(10) 0.0166(4) Uani 1 1 d . . .
P4A P 0.63234(4) 0.14415(14) 0.37498(9) 0.0154(4) Uani 1 1 d . . .
P5A P 0.63775(4) 0.01998(13) 0.48768(9) 0.0151(4) Uani 1 1 d . . .
P6A P 0.67895(4) 0.00443(14) 0.39495(10) 0.0170(4) Uani 1 1 d . . .
O1A O 0.75234(11) 0.2347(4) 0.3931(3) 0.0256(14) Uani 1 1 d . . .
O2A O 0.76628(10) 0.2684(4) 0.4954(3) 0.0274(14) Uani 1 1 d . C .
O3A O 0.72771(10) 0.4484(4) 0.5647(3) 0.0216(13) Uani 1 1 d . . .
O4A O 0.69867(10) 0.5559(4) 0.5079(3) 0.0214(13) Uani 1 1 d . . .
O5A O 0.68769(10) 0.4969(4) 0.3748(2) 0.0181(12) Uani 1 1 d . . .
O6A O 0.71116(10) 0.3978(4) 0.3052(3) 0.0192(12) Uani 1 1 d U . .
O7A O 0.72194(8) 0.2258(3) 0.4793(3) 0.0152(10) Uani 1 1 d U . .
O8A O 0.69042(10) 0.3773(4) 0.5109(2) 0.0158(11) Uani 1 1 d U . .
O9A O 0.69038(10) 0.3130(4) 0.3916(2) 0.0176(12) Uani 1 1 d . . .
O11A O 0.63712(11) 0.1615(4) 0.3050(3) 0.0199(12) Uani 1 1 d . . .
O12A O 0.60360(10) 0.1702(4) 0.3811(3) 0.0209(12) Uani 1 1 d . . .
O13A O 0.60912(10) 0.0383(4) 0.5014(3) 0.0199(12) Uani 1 1 d . . .
O14A O 0.64325(10) -0.0748(4) 0.5268(3) 0.0184(12) Uani 1 1 d . . .
O15A O 0.68985(10) -0.0851(4) 0.4309(3) 0.0219(13) Uani 1 1 d . . .
O16A O 0.69225(11) -0.0140(4) 0.3312(3) 0.0235(13) Uani 1 1 d . . .
O17A O 0.64627(9) 0.2195(4) 0.4122(3) 0.0189(12) Uani 1 1 d . . .
O18A O 0.65347(9) 0.1009(3) 0.5119(2) 0.0129(11) Uani 1 1 d U . .
O19A O 0.68979(10) 0.0964(4) 0.4203(3) 0.0179(12) Uani 1 1 d . . .
N1A N 0.69292(12) 0.1813(5) 0.5847(3) 0.0202(15) Uani 1 1 d U . .
N2A N 0.64391(11) 0.3087(4) 0.5369(3) 0.0136(13) Uani 1 1 d U . .
B1A B 0.70551(19) 0.1100(7) 0.6974(5) 0.026(2) Uani 1 1 d . . .
B2A B 0.61845(17) 0.4303(6) 0.6145(4) 0.0156(19) Uani 1 1 d . . .
C1A C 0.76949(14) 0.4939(6) 0.4630(4) 0.025(2) Uani 1 1 d . . .
H1A H 0.7770 0.4762 0.4999 0.030 Uiso 1 1 calc R . .
C2A C 0.75210(15) 0.5706(6) 0.4544(4) 0.025(2) Uani 1 1 d . . .
H2A H 0.7463 0.6145 0.4841 0.030 Uiso 1 1 calc R . .
C3A C 0.74513(16) 0.5692(6) 0.3934(4) 0.0241(19) Uani 1 1 d . . .
H3A H 0.7333 0.6112 0.3753 0.029 Uiso 1 1 calc R . .
C4A C 0.75871(16) 0.4947(6) 0.3633(4) 0.027(2) Uani 1 1 d . . .
H4A H 0.7578 0.4791 0.3218 0.033 Uiso 1 1 calc R . .
C5A C 0.77363(16) 0.4486(6) 0.4066(4) 0.0238(19) Uani 1 1 d U . .
H5A H 0.7846 0.3959 0.3994 0.029 Uiso 1 1 calc R . .
C6A C 0.62086(18) -0.1418(6) 0.4049(4) 0.029(2) Uani 1 1 d . . .
H6A H 0.6185 -0.1745 0.4420 0.035 Uiso 1 1 calc R . .
C7A C 0.64111(17) -0.1538(6) 0.3659(4) 0.029(2) Uani 1 1 d . . .
H7A H 0.6551 -0.1946 0.3727 0.035 Uiso 1 1 calc R . .
C8A C 0.63721(18) -0.0950(7) 0.3151(4) 0.030(2) Uani 1 1 d U . .
H8A H 0.6480 -0.0900 0.2815 0.035 Uiso 1 1 calc R . .
C9A C 0.61491(17) -0.0455(6) 0.3227(4) 0.028(2) Uani 1 1 d . . .
H9A H 0.6077 -0.0013 0.2950 0.034 Uiso 1 1 calc R . .
C10A C 0.60463(16) -0.0723(6) 0.3791(4) 0.0250(19) Uani 1 1 d U . .
H10A H 0.5897 -0.0481 0.3962 0.030 Uiso 1 1 calc R . .
C11A C 0.75337(17) 0.1300(6) 0.3885(4) 0.028(2) Uani 1 1 d U . .
H11C H 0.7366 0.1036 0.3810 0.033 Uiso 1 1 calc R . .
H11D H 0.7597 0.1019 0.4264 0.033 Uiso 1 1 calc R . .
C12A C 0.76998(18) 0.1044(7) 0.3389(5) 0.035(2) Uani 1 1 d . . .
H12D H 0.7637 0.1328 0.3016 0.053 Uiso 1 1 calc R . .
H12E H 0.7707 0.0335 0.3349 0.053 Uiso 1 1 calc R . .
H12F H 0.7867 0.1297 0.3470 0.053 Uiso 1 1 calc R . .
C13A C 0.76325(19) 0.2484(8) 0.5592(5) 0.039(3) Uani 1 1 d D . .
H13C H 0.7555 0.1839 0.5650 0.047 Uiso 0.67 1 calc PR B 1
H13D H 0.7524 0.2982 0.5777 0.047 Uiso 0.67 1 calc PR B 1
H13E H 0.7461 0.2270 0.5680 0.047 Uiso 0.33 1 calc PR B 2
H13F H 0.7670 0.3070 0.5833 0.047 Uiso 0.33 1 calc PR B 2
C14A C 0.7878(4) 0.2503(18) 0.5870(11) 0.080(7) Uiso 0.67 1 d PD C 1
H14D H 0.7991 0.2075 0.5647 0.120 Uiso 0.67 1 calc PR C 1
H14E H 0.7865 0.2278 0.6286 0.120 Uiso 0.67 1 calc PR C 1
H14F H 0.7943 0.3169 0.5864 0.120 Uiso 0.67 1 calc PR C 1
C15A C 0.71612(17) 0.4565(7) 0.6232(4) 0.027(2) Uani 1 1 d . . .
H15C H 0.7104 0.3919 0.6371 0.033 Uiso 1 1 calc R . .
H15D H 0.7016 0.5004 0.6212 0.033 Uiso 1 1 calc R . .
C16A C 0.73508(19) 0.4964(8) 0.6654(4) 0.036(2) Uani 1 1 d . . .
H16D H 0.7404 0.5607 0.6516 0.055 Uiso 1 1 calc R . .
H16E H 0.7494 0.4527 0.6668 0.055 Uiso 1 1 calc R . .
H16F H 0.7278 0.5021 0.7056 0.055 Uiso 1 1 calc R . .
C17A C 0.67217(15) 0.5668(6) 0.5118(4) 0.0218(18) Uani 1 1 d . . .
H17C H 0.6658 0.5314 0.5473 0.026 Uiso 1 1 calc R . .
H17D H 0.6642 0.5392 0.4756 0.026 Uiso 1 1 calc R . .
C18A C 0.66611(17) 0.6727(6) 0.5169(4) 0.027(2) Uani 1 1 d . . .
H18D H 0.6728 0.7074 0.4821 0.041 Uiso 1 1 calc R . .
H18E H 0.6736 0.6990 0.5536 0.041 Uiso 1 1 calc R . .
H18F H 0.6480 0.6811 0.5184 0.041 Uiso 1 1 calc R . .
C19A C 0.66373(16) 0.4934(6) 0.3437(4) 0.026(2) Uani 1 1 d . . .
H19C H 0.6524 0.4472 0.3640 0.032 Uiso 1 1 calc R . .
H19D H 0.6661 0.4718 0.3017 0.032 Uiso 1 1 calc R . .
C20A C 0.65299(18) 0.5946(7) 0.3451(4) 0.033(2) Uani 1 1 d . . .
H20D H 0.6372 0.5956 0.3231 0.049 Uiso 1 1 calc R . .
H20E H 0.6647 0.6400 0.3264 0.049 Uiso 1 1 calc R . .
H20F H 0.6501 0.6141 0.3868 0.049 Uiso 1 1 calc R . .
C21A C 0.72367(16) 0.3141(6) 0.2803(4) 0.0232(19) Uani 1 1 d . . .
H21C H 0.7180 0.2539 0.3005 0.028 Uiso 1 1 calc R . .
H21D H 0.7419 0.3201 0.2858 0.028 Uiso 1 1 calc R . .
C22A C 0.71721(18) 0.3109(7) 0.2135(4) 0.030(2) Uani 1 1 d . . .
H22D H 0.7233 0.3700 0.1939 0.045 Uiso 1 1 calc R . .
H22E H 0.6991 0.3068 0.2087 0.045 Uiso 1 1 calc R . .
H22F H 0.7250 0.2539 0.1951 0.045 Uiso 1 1 calc R . .
C31A C 0.63730(17) 0.2598(6) 0.2814(4) 0.0254(19) Uani 1 1 d U . .
H31E H 0.6518 0.2958 0.2970 0.030 Uiso 1 1 calc R . .
H31F H 0.6220 0.2946 0.2937 0.030 Uiso 1 1 calc R . .
C32A C 0.63862(19) 0.2530(7) 0.2139(4) 0.034(2) Uani 1 1 d . . .
H32G H 0.6379 0.3185 0.1966 0.052 Uiso 1 1 calc R . .
H32H H 0.6246 0.2144 0.1991 0.052 Uiso 1 1 calc R . .
H32I H 0.6542 0.2218 0.2021 0.052 Uiso 1 1 calc R . .
C33A C 0.59428(14) 0.2374(5) 0.4260(4) 0.0188(17) Uani 1 1 d . . .
H33C H 0.6060 0.2397 0.4602 0.023 Uiso 1 1 calc R . .
H33D H 0.5780 0.2140 0.4411 0.023 Uiso 1 1 calc R . .
C34A C 0.59130(17) 0.3372(6) 0.4005(4) 0.027(2) Uani 1 1 d . . .
H34D H 0.5802 0.3347 0.3657 0.041 Uiso 1 1 calc R . .
H34E H 0.6076 0.3621 0.3880 0.041 Uiso 1 1 calc R . .
H34F H 0.5842 0.3804 0.4310 0.041 Uiso 1 1 calc R . .
C35A C 0.59928(16) 0.0376(6) 0.5621(4) 0.0238(19) Uani 1 1 d . . .
H35C H 0.5870 0.0908 0.5666 0.029 Uiso 1 1 calc R . .
H35D H 0.6130 0.0496 0.5909 0.029 Uiso 1 1 calc R . .
C36A C 0.58710(17) -0.0574(7) 0.5768(4) 0.030(2) Uani 1 1 d . . .
H36D H 0.5739 -0.0704 0.5477 0.044 Uiso 1 1 calc R . .
H36E H 0.5800 -0.0542 0.6172 0.044 Uiso 1 1 calc R . .
H36F H 0.5995 -0.1096 0.5751 0.044 Uiso 1 1 calc R . .
C37A C 0.66361(15) -0.0819(5) 0.5701(4) 0.0168(17) Uani 1 1 d . . .
H37C H 0.6706 -0.0166 0.5782 0.020 Uiso 1 1 calc R . .
H37D H 0.6770 -0.1236 0.5539 0.020 Uiso 1 1 calc R . .
C38A C 0.65337(17) -0.1255(6) 0.6272(4) 0.025(2) Uani 1 1 d . . .
H38D H 0.6462 -0.1896 0.6186 0.038 Uiso 1 1 calc R . .
H38E H 0.6405 -0.0828 0.6435 0.038 Uiso 1 1 calc R . .
H38F H 0.6668 -0.1325 0.6566 0.038 Uiso 1 1 calc R . .
C39A C 0.71595(16) -0.0905(6) 0.4442(5) 0.032(2) Uani 1 1 d . . .
H39C H 0.7198 -0.0486 0.4790 0.039 Uiso 1 1 calc R . .
H39D H 0.7256 -0.0669 0.4094 0.039 Uiso 1 1 calc R . .
C40A C 0.72285(18) -0.1917(7) 0.4576(6) 0.051(4) Uani 1 1 d . . .
H40D H 0.7182 -0.2335 0.4238 0.077 Uiso 1 1 calc R . .
H40E H 0.7141 -0.2133 0.4938 0.077 Uiso 1 1 calc R . .
H40F H 0.7408 -0.1958 0.4641 0.077 Uiso 1 1 calc R . .
C41A C 0.68930(17) 0.0595(6) 0.2842(4) 0.0235(19) Uani 1 1 d . . .
H41C H 0.6905 0.1257 0.3012 0.028 Uiso 1 1 calc R . .
H41D H 0.6730 0.0525 0.2642 0.028 Uiso 1 1 calc R . .
C42A C 0.71033(18) 0.0410(8) 0.2400(5) 0.034(2) Uani 1 1 d . . .
H42D H 0.7083 0.0833 0.2050 0.052 Uiso 1 1 calc R . .
H42E H 0.7100 -0.0271 0.2272 0.052 Uiso 1 1 calc R . .
H42F H 0.7263 0.0550 0.2594 0.052 Uiso 1 1 calc R . .
C50A C 0.69857(15) 0.1533(6) 0.6319(4) 0.0202(18) Uani 1 1 d . . .
C51A C 0.73112(16) 0.1626(6) 0.7217(4) 0.0235(19) Uani 1 1 d . . .
C52A C 0.75377(16) 0.1155(7) 0.7253(4) 0.026(2) Uani 1 1 d . . .
H52A H 0.7550 0.0507 0.7108 0.031 Uiso 1 1 calc R . .
C53A C 0.77514(17) 0.1597(7) 0.7495(5) 0.034(2) Uani 1 1 d . . .
H53A H 0.7903 0.1242 0.7519 0.041 Uiso 1 1 calc R . .
C54A C 0.77413(18) 0.2540(8) 0.7697(5) 0.035(2) Uani 1 1 d . . .
H54A H 0.7884 0.2841 0.7867 0.042 Uiso 1 1 calc R . .
C55A C 0.75195(19) 0.3040(7) 0.7648(5) 0.034(2) Uani 1 1 d . . .
H55A H 0.7510 0.3699 0.7774 0.040 Uiso 1 1 calc R . .
C56A C 0.73098(18) 0.2584(7) 0.7416(5) 0.034(2) Uani 1 1 d . . .
H56A H 0.7159 0.2943 0.7393 0.041 Uiso 1 1 calc R . .
C57A C 0.70912(16) -0.0057(6) 0.6916(5) 0.028(2) Uani 1 1 d . . .
C58A C 0.72032(17) -0.0483(7) 0.6407(5) 0.032(2) Uani 1 1 d . . .
H58A H 0.7252 -0.0080 0.6083 0.039 Uiso 1 1 calc R . .
C59A C 0.72440(19) -0.1500(8) 0.6371(5) 0.042(3) Uani 1 1 d . . .
H59A H 0.7319 -0.1769 0.6023 0.051 Uiso 1 1 calc R . .
C60A C 0.7176(2) -0.2097(7) 0.6834(6) 0.041(3) Uani 1 1 d . . .
H60A H 0.7203 -0.2779 0.6811 0.049 Uiso 1 1 calc R . .
C61A C 0.70682(18) -0.1688(8) 0.7336(6) 0.042(3) Uani 1 1 d . . .
H61A H 0.7021 -0.2095 0.7661 0.051 Uiso 1 1 calc R . .
C62A C 0.70276(17) -0.0701(6) 0.7374(5) 0.029(2) Uani 1 1 d . . .
H62A H 0.6953 -0.0448 0.7727 0.035 Uiso 1 1 calc R . .
C63A C 0.68219(17) 0.1350(6) 0.7430(4) 0.027(2) Uani 1 1 d . . .
C64A C 0.6858(2) 0.1414(7) 0.8052(5) 0.038(2) Uani 1 1 d . . .
H64A H 0.7021 0.1334 0.8207 0.045 Uiso 1 1 calc R . .
C65A C 0.6665(2) 0.1591(8) 0.8451(6) 0.052(3) Uani 1 1 d . . .
H65A H 0.6697 0.1618 0.8870 0.062 Uiso 1 1 calc R . .
C66A C 0.6426(2) 0.1725(7) 0.8240(6) 0.047(3) Uani 1 1 d . . .
H66A H 0.6295 0.1866 0.8509 0.056 Uiso 1 1 calc R . .
C67A C 0.63817(19) 0.1650(7) 0.7623(6) 0.043(3) Uani 1 1 d . . .
H67A H 0.6218 0.1726 0.7471 0.052 Uiso 1 1 calc R . .
C68A C 0.65774(16) 0.1465(6) 0.7236(5) 0.030(2) Uani 1 1 d . . .
H68A H 0.6543 0.1413 0.6819 0.036 Uiso 1 1 calc R . .
C70A C 0.63331(15) 0.3590(6) 0.5692(4) 0.0167(17) Uani 1 1 d U . .
C71A C 0.63986(14) 0.4726(6) 0.6599(3) 0.0154(16) Uani 1 1 d . . .
C72A C 0.65178(16) 0.4093(7) 0.7007(4) 0.027(2) Uani 1 1 d . . .
H72A H 0.6474 0.3424 0.7012 0.032 Uiso 1 1 calc R . .
C73A C 0.66971(18) 0.4429(9) 0.7400(5) 0.040(3) Uani 1 1 d . . .
H73A H 0.6777 0.3990 0.7667 0.048 Uiso 1 1 calc R . .
C74A C 0.67597(18) 0.5386(9) 0.7406(5) 0.042(3) Uani 1 1 d . . .
H74A H 0.6880 0.5613 0.7685 0.051 Uiso 1 1 calc R . .
C75A C 0.66518(17) 0.6031(8) 0.7013(5) 0.036(2) Uani 1 1 d . . .
H75A H 0.6700 0.6696 0.7011 0.043 Uiso 1 1 calc R . .
C76A C 0.64718(15) 0.5694(6) 0.6618(4) 0.026(2) Uani 1 1 d . . .
H76A H 0.6396 0.6142 0.6351 0.031 Uiso 1 1 calc R . .
C77A C 0.60544(14) 0.5141(6) 0.5744(4) 0.0196(18) Uani 1 1 d . . .
C78A C 0.60862(15) 0.5235(6) 0.5130(4) 0.0223(18) Uani 1 1 d . . .
H78A H 0.6180 0.4756 0.4923 0.027 Uiso 1 1 calc R . .
C79A C 0.59856(15) 0.6004(6) 0.4802(4) 0.0265(18) Uani 1 1 d . . .
H79A H 0.6012 0.6034 0.4381 0.032 Uiso 1 1 calc R . .
C80A C 0.58488(15) 0.6721(7) 0.5079(5) 0.030(2) Uani 1 1 d . . .
H80A H 0.5781 0.7248 0.4857 0.036 Uiso 1 1 calc R . .
C81A C 0.58134(17) 0.6648(7) 0.5690(5) 0.031(2) Uani 1 1 d . . .
H81A H 0.5719 0.7131 0.5891 0.037 Uiso 1 1 calc R . .
C82A C 0.59135(15) 0.5882(6) 0.6015(4) 0.0220(18) Uani 1 1 d . . .
H82A H 0.5886 0.5857 0.6436 0.026 Uiso 1 1 calc R . .
C83A C 0.59885(14) 0.3643(5) 0.6526(4) 0.0148(16) Uani 1 1 d . . .
C84A C 0.58608(17) 0.4018(7) 0.7026(4) 0.026(2) Uani 1 1 d . . .
H84A H 0.5885 0.4680 0.7134 0.031 Uiso 1 1 calc R . .
C85A C 0.57017(19) 0.3452(7) 0.7364(4) 0.033(2) Uani 1 1 d . . .
H85A H 0.5623 0.3728 0.7705 0.039 Uiso 1 1 calc R . .
C86A C 0.56539(16) 0.2495(7) 0.7219(4) 0.030(2) Uani 1 1 d . . .
H86A H 0.5540 0.2118 0.7447 0.036 Uiso 1 1 calc R . .
C87A C 0.57761(17) 0.2104(6) 0.6737(4) 0.028(2) Uani 1 1 d . . .
H87A H 0.5749 0.1445 0.6629 0.033 Uiso 1 1 calc R . .
C88A C 0.59400(15) 0.2669(6) 0.6404(4) 0.026(2) Uani 1 1 d . . .
H88A H 0.6023 0.2374 0.6075 0.032 Uiso 1 1 calc R . .
C1S C 0.2989(3) 0.8399(11) 0.5719(7) 0.073(4) Uiso 1 1 d . D .
C2S C 0.3041(3) 0.7836(10) 0.5179(7) 0.072(4) Uiso 1 1 d D . .
O3S O 0.2879(3) 0.6951(11) 0.5329(8) 0.077(4) Uiso 0.67 1 d P D 1
C4S C 0.2910(5) 0.6091(19) 0.4911(13) 0.095(8) Uiso 0.67 1 d PD D 1
C5S C 0.2781(6) 0.522(2) 0.5211(16) 0.130(12) Uiso 0.67 1 d PD D 1
O3B O 0.2891(4) 0.7210(16) 0.4889(11) 0.056(6) Uiso 0.33 1 d PD D 2
C4B C 0.3016(8) 0.676(3) 0.4405(16) 0.078(13) Uiso 0.33 1 d PD D 2
C5B C 0.2894(11) 0.586(4) 0.419(3) 0.12(2) Uiso 0.33 1 d PD D 2
C14C C 0.7817(7) 0.168(3) 0.572(2) 0.064(11) Uiso 0.33 1 d PD C 2
H14G H 0.7794 0.1147 0.5437 0.096 Uiso 0.33 1 calc PR C 2
H14H H 0.7790 0.1435 0.6132 0.096 Uiso 0.33 1 calc PR C 2
H14I H 0.7987 0.1933 0.5689 0.096 Uiso 0.33 1 calc PR C 2
C32 C 0.5264(4) 0.0393(16) 0.6182(11) 0.043(5) Uiso 0.50 1 d P A 1
H32D H 0.5404 0.0616 0.5936 0.065 Uiso 0.50 1 calc PR A 1
H32E H 0.5239 -0.0306 0.6121 0.065 Uiso 0.50 1 calc PR A 1
H32F H 0.5300 0.0518 0.6605 0.065 Uiso 0.50 1 calc PR A 1
C31B C 0.5140(4) 0.1043(13) 0.5991(9) 0.025(4) Uiso 0.50 1 d P A 2
H31C H 0.5296 0.1112 0.5758 0.030 Uiso 0.50 1 calc PR A 2
H31D H 0.5011 0.0768 0.5723 0.030 Uiso 0.50 1 calc PR A 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 2.262(5) . ?
Ce1 O8 2.291(6) . ?
Ce1 O9 2.339(6) . ?
Ce1 O17 2.299(5) . ?
Ce1 O18 2.254(5) . ?
Ce1 O19 2.283(5) . ?
Ce1 N1 2.532(7) . ?
Ce1 N2 2.543(7) . ?
Co1 P1 2.167(2) . ?
Co1 P2 2.161(3) . ?
Co1 P3 2.152(2) . ?
Co1 C6 2.091(9) . ?
Co1 C7 2.101(9) . ?
Co1 C8 2.076(9) . ?
Co1 C9 2.103(9) . ?
Co1 C10 2.076(9) . ?
Co2 P4 2.157(3) . ?
Co2 P5 2.156(3) . ?
Co2 P6 2.166(3) . ?
Co2 C1 2.089(8) . ?
Co2 C2 2.067(9) . ?
Co2 C3 2.086(10) . ?
Co2 C4 2.097(9) . ?
Co2 C5 2.065(9) . ?
P1 O13 1.598(6) . ?
P1 O14 1.595(6) . ?
P1 O18 1.535(5) . ?
P2 O11 1.587(6) . ?
P2 O12 1.604(6) . ?
P2 O17 1.531(6) . ?
P3 O15 1.603(6) . ?
P3 O16 1.586(5) . ?
P3 O19 1.554(5) . ?
P4 O5 1.605(6) . ?
P4 O6 1.584(6) . ?
P4 O9 1.515(6) . ?
P5 O1 1.610(6) . ?
P5 O2 1.583(6) . ?
P5 O7 1.545(5) . ?
P6 O3 1.581(6) . ?
P6 O4 1.607(6) . ?
P6 O8 1.531(6) . ?
O1 C11 1.428(12) . ?
O2 C13 1.475(11) . ?
O3 C15 1.457(10) . ?
O4 C17 1.441(12) . ?
O5 C19 1.441(11) . ?
O6 C21 1.456(10) . ?
O11 C31 1.484(18) . ?
O11 C31B 1.400(19) . ?
O12 C33 1.455(11) . ?
O13 C35 1.466(10) . ?
O14 C37 1.445(10) . ?
O15 C39 1.434(12) . ?
O16 C41 1.454(10) . ?
N1 C50 1.173(12) . ?
N2 C70 1.155(11) . ?
B1 C50 1.617(13) . ?
B1 C51 1.605(14) . ?
B1 C57 1.603(16) . ?
B1 C63 1.653(16) . ?
B2 C70 1.635(11) . ?
B2 C71 1.633(13) . ?
B2 C77 1.618(13) . ?
B2 C83 1.623(12) . ?
C1 C2 1.434(13) . ?
C1 C5 1.415(14) . ?
C2 C3 1.398(13) . ?
C3 C4 1.419(14) . ?
C4 C5 1.440(14) . ?
C6 C7 1.418(14) . ?
C6 C10 1.434(14) . ?
C7 C8 1.412(14) . ?
C8 C9 1.426(13) . ?
C9 C10 1.400(14) . ?
C11 C12 1.511(14) . ?
C13 C14 1.504(13) . ?
C15 C16 1.511(12) . ?
C17 C18 1.464(14) . ?
C19 C20 1.501(15) . ?
C21 C22 1.461(14) . ?
C31 C32 1.50(3) . ?
C32B C31B 1.50(3) . ?
C33 C34 1.514(14) . ?
C35 C36 1.511(13) . ?
C37 C38 1.510(14) . ?
C39 C40 1.471(16) . ?
C41 C42 1.508(11) . ?
C51 C52 1.421(14) . ?
C51 C56 1.396(13) . ?
C52 C53 1.375(13) . ?
C53 C54 1.373(14) . ?
C54 C55 1.377(15) . ?
C55 C56 1.383(14) . ?
C57 C58 1.427(13) . ?
C57 C62 1.378(15) . ?
C58 C59 1.374(15) . ?
C59 C60 1.361(16) . ?
C60 C61 1.399(17) . ?
C61 C62 1.386(17) . ?
C63 C64 1.398(14) . ?
C63 C68 1.392(16) . ?
C64 C65 1.375(17) . ?
C65 C66 1.36(2) . ?
C66 C67 1.388(18) . ?
C67 C68 1.405(15) . ?
C71 C72 1.388(13) . ?
C71 C76 1.410(13) . ?
C72 C73 1.389(13) . ?
C73 C74 1.374(15) . ?
C74 C75 1.368(14) . ?
C75 C76 1.379(13) . ?
C77 C78 1.381(12) . ?
C77 C82 1.386(13) . ?
C78 C79 1.397(13) . ?
C79 C80 1.388(15) . ?
C80 C81 1.372(16) . ?
C81 C82 1.386(15) . ?
C83 C84 1.392(12) . ?
C83 C88 1.384(13) . ?
C84 C85 1.397(14) . ?
C85 C86 1.366(16) . ?
C86 C87 1.395(15) . ?
C87 C88 1.385(14) . ?
Ce1A O7A 2.312(4) . ?
Ce1A O8A 2.274(5) . ?
Ce1A O9A 2.328(6) . ?
Ce1A O17A 2.289(6) . ?
Ce1A O18A 2.349(5) . ?
Ce1A O19A 2.285(5) . ?
Ce1A N1A 2.587(7) . ?
Ce1A N2A 2.564(6) . ?
Co1A P1A 2.156(2) . ?
Co1A P2A 2.150(2) . ?
Co1A P3A 2.155(2) . ?
Co1A C1A 2.059(8) . ?
Co1A C2A 2.086(8) . ?
Co1A C3A 2.066(9) . ?
Co1A C4A 2.094(9) . ?
Co1A C5A 2.075(8) . ?
Co2A P4A 2.174(2) . ?
Co2A P5A 2.167(2) . ?
Co2A P6A 2.157(2) . ?
Co2A C6A 2.089(8) . ?
Co2A C7A 2.077(9) . ?
Co2A C8A 2.090(9) . ?
Co2A C9A 2.084(9) . ?
Co2A C10A 2.067(8) . ?
P1A O1A 1.591(6) . ?
P1A O2A 1.596(6) . ?
P1A O7A 1.512(5) . ?
P2A O3A 1.592(6) . ?
P2A O4A 1.589(6) . ?
P2A O8A 1.519(5) . ?
P3A O5A 1.596(6) . ?
P3A O6A 1.594(6) . ?
P3A O9A 1.526(6) . ?
P4A O11A 1.599(6) . ?
P4A O12A 1.594(6) . ?
P4A O17A 1.525(6) . ?
P5A O13A 1.591(6) . ?
P5A O14A 1.596(5) . ?
P5A O18A 1.500(5) . ?
P6A O15A 1.583(6) . ?
P6A O16A 1.612(6) . ?
P6A O19A 1.503(5) . ?
O1A C11A 1.445(10) . ?
O2A C13A 1.459(12) . ?
O3A C15A 1.452(10) . ?
O4A C17A 1.437(10) . ?
O5A C19A 1.465(10) . ?
O6A C21A 1.444(9) . ?
O11A C31A 1.451(10) . ?
O12A C33A 1.452(9) . ?
O13A C35A 1.454(10) . ?
O14A C37A 1.465(9) . ?
O15A C39A 1.438(10) . ?
O16A C41A 1.465(10) . ?
N1A C50A 1.160(11) . ?
N2A C70A 1.150(10) . ?
B1A C50A 1.622(14) . ?
B1A C51A 1.648(13) . ?
B1A C57A 1.609(13) . ?
B1A C63A 1.651(14) . ?
B2A C70A 1.620(11) . ?
B2A C71A 1.641(12) . ?
B2A C77A 1.619(12) . ?
B2A C83A 1.631(12) . ?
C1A C2A 1.423(12) . ?
C1A C5A 1.421(12) . ?
C2A C3A 1.411(13) . ?
C3A C4A 1.428(12) . ?
C4A C5A 1.408(13) . ?
C6A C7A 1.404(13) . ?
C6A C10A 1.418(13) . ?
C7A C8A 1.408(13) . ?
C8A C9A 1.391(13) . ?
C9A C10A 1.422(13) . ?
C11A C12A 1.466(12) . ?
C13A C14A 1.460(19) . ?
C13A C14C 1.52(2) . ?
C15A C16A 1.493(12) . ?
C17A C18A 1.498(10) . ?
C19A C20A 1.508(12) . ?
C21A C22A 1.531(12) . ?
C31A C32A 1.511(12) . ?
C33A C34A 1.495(11) . ?
C35A C36A 1.498(12) . ?
C37A C38A 1.512(11) . ?
C39A C40A 1.471(12) . ?
C41A C42A 1.521(12) . ?
C51A C52A 1.383(12) . ?
C51A C56A 1.391(13) . ?
C52A C53A 1.409(12) . ?
C53A C54A 1.375(14) . ?
C54A C55A 1.382(14) . ?
C55A C56A 1.391(13) . ?
C57A C58A 1.412(14) . ?
C57A C62A 1.395(14) . ?
C58A C59A 1.419(13) . ?
C59A C60A 1.370(16) . ?
C60A C61A 1.381(17) . ?
C61A C62A 1.378(13) . ?
C63A C64A 1.405(14) . ?
C63A C68A 1.395(12) . ?
C64A C65A 1.390(14) . ?
C65A C66A 1.381(17) . ?
C66A C67A 1.401(17) . ?
C67A C68A 1.386(14) . ?
C71A C72A 1.415(12) . ?
C71A C76A 1.389(11) . ?
C72A C73A 1.384(13) . ?
C73A C74A 1.359(16) . ?
C74A C75A 1.376(16) . ?
C75A C76A 1.389(13) . ?
C77A C78A 1.386(12) . ?
C77A C82A 1.407(11) . ?
C78A C79A 1.395(11) . ?
C79A C80A 1.377(13) . ?
C80A C81A 1.379(14) . ?
C81A C82A 1.389(12) . ?
C83A C84A 1.409(11) . ?
C83A C88A 1.392(11) . ?
C84A C85A 1.382(12) . ?
C85A C86A 1.379(13) . ?
C86A C87A 1.371(13) . ?
C87A C88A 1.390(12) . ?
C1S C2S 1.46(2) . ?
C2S O3S 1.53(2) . ?
C2S O3B 1.345(16) . ?
O3S C4S 1.52(3) . ?
C4S C5S 1.540(18) . ?
O3B C4B 1.415(19) . ?
C4B C5B 1.48(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
O7 Ce1 O8 78.9(2) . . ?
O7 Ce1 O9 74.9(2) . . ?
O7 Ce1 O17 135.3(2) . . ?
O7 Ce1 O19 148.3(2) . . ?
O7 Ce1 N1 69.0(2) . . ?
O7 Ce1 N2 79.7(2) . . ?
O8 Ce1 O9 75.9(2) . . ?
O8 Ce1 O17 116.9(2) . . ?
O8 Ce1 N1 139.2(2) . . ?
O8 Ce1 N2 71.5(2) . . ?
O9 Ce1 N1 116.9(2) . . ?
O9 Ce1 N2 141.8(2) . . ?
O17 Ce1 O9 147.2(2) . . ?
O17 Ce1 N1 74.5(2) . . ?
O17 Ce1 N2 68.3(2) . . ?
O18 Ce1 O7 113.77(19) . . ?
O18 Ce1 O8 144.3(2) . . ?
O18 Ce1 O9 75.8(2) . . ?
O18 Ce1 O17 78.69(19) . . ?
O18 Ce1 O19 77.06(19) . . ?
O18 Ce1 N1 74.1(2) . . ?
O18 Ce1 N2 141.6(2) . . ?
O19 Ce1 O8 76.9(2) . . ?
O19 Ce1 O9 79.7(2) . . ?
O19 Ce1 O17 74.8(2) . . ?
O19 Ce1 N1 141.1(2) . . ?
O19 Ce1 N2 110.9(2) . . ?
N1 Ce1 N2 78.5(2) . . ?
P2 Co1 P1 92.21(9) . . ?
P3 Co1 P1 93.28(9) . . ?
P3 Co1 P2 90.04(9) . . ?
C6 Co1 P1 103.4(3) . . ?
C6 Co1 P2 99.4(3) . . ?
C6 Co1 P3 160.4(3) . . ?
C6 Co1 C7 39.6(4) . . ?
C6 Co1 C9 67.1(4) . . ?
C7 Co1 P1 87.4(3) . . ?
C7 Co1 P2 136.7(3) . . ?
C7 Co1 P3 133.2(3) . . ?
C7 Co1 C9 66.7(4) . . ?
C8 Co1 P1 109.5(3) . . ?
C8 Co1 P2 156.2(3) . . ?
C8 Co1 P3 98.2(3) . . ?
C8 Co1 C6 66.7(4) . . ?
C8 Co1 C7 39.5(4) . . ?
C8 Co1 C9 39.9(4) . . ?
C9 Co1 P1 149.4(3) . . ?
C9 Co1 P2 117.7(3) . . ?
C9 Co1 P3 93.3(3) . . ?
C10 Co1 P1 143.4(3) . . ?
C10 Co1 P2 90.6(3) . . ?
C10 Co1 P3 123.3(3) . . ?
C10 Co1 C6 40.2(4) . . ?
C10 Co1 C7 66.3(4) . . ?
C10 Co1 C8 66.1(4) . . ?
C10 Co1 C9 39.1(4) . . ?
P4 Co2 P6 91.27(10) . . ?
P5 Co2 P4 88.21(10) . . ?
P5 Co2 P6 93.72(10) . . ?
C1 Co2 P4 89.2(3) . . ?
C1 Co2 P5 125.3(3) . . ?
C1 Co2 P6 141.0(3) . . ?
C1 Co2 C4 67.1(4) . . ?
C2 Co2 P4 114.8(3) . . ?
C2 Co2 P5 93.5(3) . . ?
C2 Co2 P6 153.1(3) . . ?
C2 Co2 C1 40.4(4) . . ?
C2 Co2 C3 39.3(4) . . ?
C2 Co2 C4 66.2(4) . . ?
C3 Co2 P4 153.9(3) . . ?
C3 Co2 P5 95.9(3) . . ?
C3 Co2 P6 114.0(3) . . ?
C3 Co2 C1 67.4(4) . . ?
C3 Co2 C4 39.7(4) . . ?
C4 Co2 P4 141.4(3) . . ?
C4 Co2 P5 130.3(3) . . ?
C4 Co2 P6 89.6(3) . . ?
C5 Co2 P4 102.1(3) . . ?
C5 Co2 P5 160.5(3) . . ?
C5 Co2 P6 102.5(3) . . ?
C5 Co2 C1 39.8(4) . . ?
C5 Co2 C2 67.1(4) . . ?
C5 Co2 C3 67.6(4) . . ?
C5 Co2 C4 40.5(4) . . ?
O13 P1 Co1 113.8(2) . . ?
O14 P1 Co1 105.7(2) . . ?
O14 P1 O13 100.1(3) . . ?
O18 P1 Co1 118.6(2) . . ?
O18 P1 O13 107.0(3) . . ?
O18 P1 O14 110.0(3) . . ?
O11 P2 Co1 114.9(3) . . ?
O11 P2 O12 100.8(3) . . ?
O12 P2 Co1 106.5(2) . . ?
O17 P2 Co1 116.5(2) . . ?
O17 P2 O11 106.6(3) . . ?
O17 P2 O12 110.3(3) . . ?
O15 P3 Co1 113.6(3) . . ?
O16 P3 Co1 109.0(2) . . ?
O16 P3 O15 98.0(3) . . ?
O19 P3 Co1 117.5(2) . . ?
O19 P3 O15 108.1(3) . . ?
O19 P3 O16 108.9(3) . . ?
O5 P4 Co2 112.1(3) . . ?
O6 P4 Co2 107.3(3) . . ?
O6 P4 O5 101.2(3) . . ?
O9 P4 Co2 119.3(2) . . ?
O9 P4 O5 106.2(3) . . ?
O9 P4 O6 109.2(3) . . ?
O1 P5 Co2 110.7(3) . . ?
O2 P5 Co2 109.9(3) . . ?
O2 P5 O1 102.2(3) . . ?
O7 P5 Co2 117.0(2) . . ?
O7 P5 O1 106.4(3) . . ?
O7 P5 O2 109.5(3) . . ?
O3 P6 Co2 114.1(2) . . ?
O3 P6 O4 100.0(3) . . ?
O4 P6 Co2 106.9(3) . . ?
O8 P6 Co2 118.7(2) . . ?
O8 P6 O3 106.5(3) . . ?
O8 P6 O4 109.0(3) . . ?
C11 O1 P5 123.5(6) . . ?
C13 O2 P5 118.9(6) . . ?
C15 O3 P6 121.3(5) . . ?
C17 O4 P6 122.3(6) . . ?
C19 O5 P4 123.0(6) . . ?
C21 O6 P4 120.0(6) . . ?
P5 O7 Ce1 140.0(3) . . ?
P6 O8 Ce1 138.1(3) . . ?
P4 O9 Ce1 135.8(4) . . ?
C31 O11 P2 119.1(8) . . ?
C31B O11 P2 130.8(9) . . ?
C31B O11 C31 23.8(9) . . ?
C33 O12 P2 120.6(5) . . ?
C35 O13 P1 121.0(5) . . ?
C37 O14 P1 119.9(5) . . ?
C39 O15 P3 121.1(6) . . ?
C41 O16 P3 118.4(5) . . ?
P2 O17 Ce1 139.7(3) . . ?
P1 O18 Ce1 139.3(3) . . ?
P3 O19 Ce1 138.5(3) . . ?
C50 N1 Ce1 166.0(7) . . ?
C70 N2 Ce1 161.8(7) . . ?
C50 B1 C63 105.4(8) . . ?
C51 B1 C50 103.2(8) . . ?
C51 B1 C63 115.4(9) . . ?
C57 B1 C50 108.9(8) . . ?
C57 B1 C51 114.9(8) . . ?
C57 B1 C63 108.2(9) . . ?
C71 B2 C70 105.4(7) . . ?
C77 B2 C70 106.2(7) . . ?
C77 B2 C71 110.4(7) . . ?
C77 B2 C83 113.0(7) . . ?
C83 B2 C70 107.3(7) . . ?
C83 B2 C71 113.9(7) . . ?
C2 C1 Co2 69.0(5) . . ?
C5 C1 Co2 69.2(5) . . ?
C5 C1 C2 106.6(8) . . ?
C1 C2 Co2 70.6(5) . . ?
C3 C2 Co2 71.1(6) . . ?
C3 C2 C1 109.7(9) . . ?
C2 C3 Co2 69.6(5) . . ?
C2 C3 C4 107.6(9) . . ?
C4 C3 Co2 70.6(5) . . ?
C3 C4 Co2 69.8(5) . . ?
C3 C4 C5 107.8(9) . . ?
C5 C4 Co2 68.6(5) . . ?
C1 C5 Co2 71.0(5) . . ?
C1 C5 C4 108.2(9) . . ?
C4 C5 Co2 71.0(5) . . ?
C7 C6 Co1 70.6(5) . . ?
C7 C6 C10 106.5(8) . . ?
C10 C6 Co1 69.3(5) . . ?
C6 C7 Co1 69.8(5) . . ?
C8 C7 Co1 69.3(5) . . ?
C8 C7 C6 108.2(8) . . ?
C7 C8 Co1 71.2(5) . . ?
C7 C8 C9 108.9(9) . . ?
C9 C8 Co1 71.1(5) . . ?
C8 C9 Co1 69.0(5) . . ?
C10 C9 Co1 69.4(5) . . ?
C10 C9 C8 106.6(9) . . ?
C6 C10 Co1 70.4(5) . . ?
C9 C10 Co1 71.5(5) . . ?
C9 C10 C6 109.8(9) . . ?
O1 C11 C12 107.6(10) . . ?
O2 C13 C14 109.7(9) . . ?
O3 C15 C16 108.0(7) . . ?
O4 C17 C18 118.7(12) . . ?
O5 C19 C20 110.8(8) . . ?
O6 C21 C22 110.0(9) . . ?
O11 C31 C32 107.2(16) . . ?
O12 C33 C34 108.9(9) . . ?
O13 C35 C36 106.1(7) . . ?
O14 C37 C38 107.6(8) . . ?
O15 C39 C40 110.3(9) . . ?
O16 C41 C42 109.4(7) . . ?
N1 C50 B1 175.7(10) . . ?
C52 C51 B1 121.7(9) . . ?
C56 C51 B1 123.8(9) . . ?
C56 C51 C52 114.4(8) . . ?
C53 C52 C51 123.5(9) . . ?
C54 C53 C52 119.7(10) . . ?
C53 C54 C55 119.1(9) . . ?
C54 C55 C56 121.2(10) . . ?
C55 C56 C51 122.1(10) . . ?
C58 C57 B1 119.3(9) . . ?
C62 C57 B1 125.1(9) . . ?
C62 C57 C58 115.5(10) . . ?
C59 C58 C57 122.5(10) . . ?
C60 C59 C58 120.0(11) . . ?
C59 C60 C61 119.6(12) . . ?
C62 C61 C60 119.9(12) . . ?
C57 C62 C61 122.4(10) . . ?
C64 C63 B1 120.3(11) . . ?
C68 C63 B1 124.7(9) . . ?
C68 C63 C64 115.0(11) . . ?
C65 C64 C63 123.2(13) . . ?
C66 C65 C64 120.4(12) . . ?
C65 C66 C67 119.6(12) . . ?
C66 C67 C68 118.9(13) . . ?
C63 C68 C67 122.8(11) . . ?
N2 C70 B2 178.5(9) . . ?
C72 C71 B2 122.5(8) . . ?
C72 C71 C76 115.4(9) . . ?
C76 C71 B2 121.9(8) . . ?
C73 C72 C71 122.4(10) . . ?
C74 C73 C72 120.2(9) . . ?
C75 C74 C73 119.3(9) . . ?
C74 C75 C76 120.4(11) . . ?
C75 C76 C71 122.2(9) . . ?
C78 C77 B2 122.2(8) . . ?
C78 C77 C82 115.4(9) . . ?
C82 C77 B2 122.3(8) . . ?
C77 C78 C79 123.4(9) . . ?
C80 C79 C78 119.0(9) . . ?
C81 C80 C79 119.2(10) . . ?
C80 C81 C82 120.2(11) . . ?
C77 C82 C81 122.9(10) . . ?
C84 C83 B2 120.9(8) . . ?
C88 C83 B2 123.2(8) . . ?
C88 C83 C84 115.9(9) . . ?
C83 C84 C85 122.4(10) . . ?
C86 C85 C84 120.2(10) . . ?
C85 C86 C87 118.8(10) . . ?
C88 C87 C86 120.0(10) . . ?
C83 C88 C87 122.7(9) . . ?
O7A Ce1A O9A 76.0(2) . . ?
O7A Ce1A O18A 124.82(17) . . ?
O7A Ce1A N1A 72.0(2) . . ?
O7A Ce1A N2A 137.1(2) . . ?
O8A Ce1A O7A 74.58(18) . . ?
O8A Ce1A O9A 75.04(19) . . ?
O8A Ce1A O17A 117.46(19) . . ?
O8A Ce1A O18A 136.24(19) . . ?
O8A Ce1A O19A 146.06(19) . . ?
O8A Ce1A N1A 80.9(2) . . ?
O8A Ce1A N2A 68.64(19) . . ?
O9A Ce1A O18A 142.89(18) . . ?
O9A Ce1A N1A 144.0(2) . . ?
O9A Ce1A N2A 113.57(19) . . ?
O17A Ce1A O7A 141.3(2) . . ?
O17A Ce1A O9A 72.79(19) . . ?
O17A Ce1A O18A 73.82(19) . . ?
O17A Ce1A N1A 143.1(2) . . ?
O17A Ce1A N2A 77.47(19) . . ?
O18A Ce1A N1A 71.6(2) . . ?
O18A Ce1A N2A 73.85(18) . . ?
O19A Ce1A O7A 75.36(19) . . ?
O19A Ce1A O9A 82.73(19) . . ?
O19A Ce1A O17A 78.6(2) . . ?
O19A Ce1A O18A 75.22(18) . . ?
O19A Ce1A N1A 104.3(2) . . ?
O19A Ce1A N2A 145.02(19) . . ?
N2A Ce1A N1A 80.9(2) . . ?
P2A Co1A P1A 91.27(9) . . ?
P2A Co1A P3A 88.30(9) . . ?
P3A Co1A P1A 92.64(9) . . ?
C1A Co1A P1A 99.3(2) . . ?
C1A Co1A P2A 104.5(3) . . ?
C1A Co1A P3A 162.1(3) . . ?
C1A Co1A C2A 40.2(3) . . ?
C1A Co1A C3A 67.1(3) . . ?
C1A Co1A C4A 67.2(4) . . ?
C1A Co1A C5A 40.2(3) . . ?
C2A Co1A P1A 137.5(3) . . ?
C2A Co1A P2A 89.1(2) . . ?
C2A Co1A P3A 129.9(3) . . ?
C2A Co1A C4A 67.2(3) . . ?
C3A Co1A P1A 155.1(3) . . ?
C3A Co1A P2A 111.9(3) . . ?
C3A Co1A P3A 96.8(3) . . ?
C3A Co1A C2A 39.7(3) . . ?
C3A Co1A C4A 40.2(3) . . ?
C3A Co1A C5A 66.8(3) . . ?
C4A Co1A P1A 116.1(3) . . ?
C4A Co1A P2A 152.0(3) . . ?
C4A Co1A P3A 95.6(3) . . ?
C5A Co1A P1A 89.3(2) . . ?
C5A Co1A P2A 144.0(3) . . ?
C5A Co1A P3A 127.6(3) . . ?
C5A Co1A C2A 67.2(3) . . ?
C5A Co1A C4A 39.5(3) . . ?
P5A Co2A P4A 89.40(9) . . ?
P6A Co2A P4A 94.93(9) . . ?
P6A Co2A P5A 89.37(9) . . ?
C6A Co2A P4A 142.5(3) . . ?
C6A Co2A P5A 90.8(3) . . ?
C6A Co2A P6A 122.6(3) . . ?
C6A Co2A C8A 66.2(4) . . ?
C7A Co2A P4A 152.6(3) . . ?
C7A Co2A P5A 117.2(3) . . ?
C7A Co2A P6A 92.2(3) . . ?
C7A Co2A C6A 39.4(4) . . ?
C7A Co2A C8A 39.5(4) . . ?
C7A Co2A C9A 66.0(4) . . ?
C8A Co2A P4A 113.2(3) . . ?
C8A Co2A P5A 155.8(3) . . ?
C8A Co2A P6A 96.8(3) . . ?
C9A Co2A P4A 89.8(3) . . ?
C9A Co2A P5A 139.1(3) . . ?
C9A Co2A P6A 131.4(3) . . ?
C9A Co2A C6A 66.4(4) . . ?
C9A Co2A C8A 38.9(4) . . ?
C10A Co2A P4A 103.5(3) . . ?
C10A Co2A P5A 100.9(3) . . ?
C10A Co2A P6A 158.9(3) . . ?
C10A Co2A C6A 39.9(4) . . ?
C10A Co2A C7A 66.8(3) . . ?
C10A Co2A C8A 66.6(4) . . ?
C10A Co2A C9A 40.1(4) . . ?
O1A P1A Co1A 106.8(2) . . ?
O1A P1A O2A 100.3(3) . . ?
O2A P1A Co1A 113.2(2) . . ?
O7A P1A Co1A 119.6(2) . . ?
O7A P1A O1A 109.1(3) . . ?
O7A P1A O2A 106.0(3) . . ?
O3A P2A Co1A 106.1(2) . . ?
O4A P2A Co1A 112.5(2) . . ?
O4A P2A O3A 103.4(3) . . ?
O8A P2A Co1A 117.8(2) . . ?
O8A P2A O3A 109.1(3) . . ?
O8A P2A O4A 106.9(3) . . ?
O5A P3A Co1A 107.3(2) . . ?
O6A P3A Co1A 115.4(2) . . ?
O6A P3A O5A 98.8(3) . . ?
O9A P3A Co1A 116.3(2) . . ?
O9A P3A O5A 110.2(3) . . ?
O9A P3A O6A 107.5(3) . . ?
O11A P4A Co2A 107.0(2) . . ?
O12A P4A Co2A 111.3(2) . . ?
O12A P4A O11A 101.9(3) . . ?
O17A P4A Co2A 118.8(2) . . ?
O17A P4A O11A 110.5(3) . . ?
O17A P4A O12A 106.1(3) . . ?
O13A P5A Co2A 104.5(2) . . ?
O13A P5A O14A 101.8(3) . . ?
O14A P5A Co2A 112.3(2) . . ?
O18A P5A Co2A 118.3(2) . . ?
O18A P5A O13A 111.1(3) . . ?
O18A P5A O14A 107.7(3) . . ?
O15A P6A Co2A 108.4(2) . . ?
O15A P6A O16A 99.2(3) . . ?
O16A P6A Co2A 113.9(2) . . ?
O19A P6A Co2A 118.0(2) . . ?
O19A P6A O15A 108.6(3) . . ?
O19A P6A O16A 107.0(3) . . ?
C11A O1A P1A 120.6(6) . . ?
C13A O2A P1A 121.2(6) . . ?
C15A O3A P2A 120.3(5) . . ?
C17A O4A P2A 121.2(5) . . ?
C19A O5A P3A 119.9(5) . . ?
C21A O6A P3A 120.5(5) . . ?
P1A O7A Ce1A 136.9(3) . . ?
P2A O8A Ce1A 141.3(3) . . ?
P3A O9A Ce1A 138.4(3) . . ?
C31A O11A P4A 119.7(5) . . ?
C33A O12A P4A 122.5(5) . . ?
C35A O13A P5A 122.1(5) . . ?
C37A O14A P5A 123.6(5) . . ?
C39A O15A P6A 120.4(5) . . ?
C41A O16A P6A 118.4(5) . . ?
P4A O17A Ce1A 139.3(3) . . ?
P5A O18A Ce1A 139.7(3) . . ?
P6A O19A Ce1A 140.9(3) . . ?
C50A N1A Ce1A 174.7(6) . . ?
C70A N2A Ce1A 162.0(6) . . ?
C50A B1A C51A 109.1(7) . . ?
C50A B1A C63A 107.7(7) . . ?
C51A B1A C63A 110.0(8) . . ?
C57A B1A C50A 108.6(8) . . ?
C57A B1A C51A 111.1(7) . . ?
C57A B1A C63A 110.3(8) . . ?
C70A B2A C71A 104.7(6) . . ?
C70A B2A C83A 107.9(6) . . ?
C77A B2A C70A 107.4(7) . . ?
C77A B2A C71A 113.1(7) . . ?
C77A B2A C83A 113.9(7) . . ?
C83A B2A C71A 109.3(7) . . ?
C2A C1A Co1A 70.9(5) . . ?
C5A C1A Co1A 70.5(5) . . ?
C5A C1A C2A 108.0(8) . . ?
C1A C2A Co1A 68.9(5) . . ?
C3A C2A Co1A 69.4(5) . . ?
C3A C2A C1A 107.2(8) . . ?
C2A C3A Co1A 70.9(5) . . ?
C2A C3A C4A 109.1(8) . . ?
C4A C3A Co1A 70.9(5) . . ?
C3A C4A Co1A 68.9(5) . . ?
C5A C4A Co1A 69.6(5) . . ?
C5A C4A C3A 107.0(8) . . ?
C1A C5A Co1A 69.3(5) . . ?
C4A C5A Co1A 71.0(5) . . ?
C4A C5A C1A 108.7(8) . . ?
C7A C6A Co2A 69.8(5) . . ?
C7A C6A C10A 107.8(8) . . ?
C10A C6A Co2A 69.2(5) . . ?
C6A C7A Co2A 70.8(5) . . ?
C6A C7A C8A 108.4(8) . . ?
C8A C7A Co2A 70.7(5) . . ?
C7A C8A Co2A 69.7(5) . . ?
C9A C8A Co2A 70.3(5) . . ?
C9A C8A C7A 108.1(9) . . ?
C8A C9A Co2A 70.7(5) . . ?
C8A C9A C10A 108.5(8) . . ?
C10A C9A Co2A 69.3(5) . . ?
C6A C10A Co2A 70.9(5) . . ?
C6A C10A C9A 107.1(8) . . ?
C9A C10A Co2A 70.6(5) . . ?
O1A C11A C12A 108.4(8) . . ?
O2A C13A C14A 108.1(13) . . ?
O2A C13A C14C 104.7(18) . . ?
C14A C13A C14C 48.5(17) . . ?
O3A C15A C16A 107.6(7) . . ?
O4A C17A C18A 108.8(7) . . ?
O5A C19A C20A 107.3(7) . . ?
O6A C21A C22A 106.9(7) . . ?
O11A C31A C32A 107.8(7) . . ?
O12A C33A C34A 111.1(7) . . ?
O13A C35A C36A 111.6(7) . . ?
O14A C37A C38A 108.1(7) . . ?
O15A C39A C40A 109.7(7) . . ?
O16A C41A C42A 105.6(7) . . ?
N1A C50A B1A 177.3(9) . . ?
C52A C51A B1A 123.4(8) . . ?
C52A C51A C56A 115.5(8) . . ?
C56A C51A B1A 121.1(8) . . ?
C51A C52A C53A 122.7(9) . . ?
C54A C53A C52A 120.0(9) . . ?
C53A C54A C55A 118.5(9) . . ?
C54A C55A C56A 120.4(9) . . ?
C55A C56A C51A 122.8(9) . . ?
C58A C57A B1A 121.8(9) . . ?
C62A C57A B1A 122.7(9) . . ?
C62A C57A C58A 115.4(9) . . ?
C57A C58A C59A 121.5(10) . . ?
C60A C59A C58A 120.4(11) . . ?
C59A C60A C61A 118.7(9) . . ?
C62A C61A C60A 121.1(11) . . ?
C61A C62A C57A 122.9(11) . . ?
C64A C63A B1A 121.1(9) . . ?
C68A C63A B1A 123.4(9) . . ?
C68A C63A C64A 115.5(9) . . ?
C65A C64A C63A 122.8(11) . . ?
C66A C65A C64A 120.0(12) . . ?
C65A C66A C67A 119.1(10) . . ?
C68A C67A C66A 119.7(10) . . ?
C67A C68A C63A 123.0(11) . . ?
N2A C70A B2A 179.7(10) . . ?
C72A C71A B2A 119.8(7) . . ?
C76A C71A B2A 123.9(8) . . ?
C76A C71A C72A 116.3(8) . . ?
C73A C72A C71A 121.2(9) . . ?
C74A C73A C72A 120.2(10) . . ?
C73A C74A C75A 121.0(9) . . ?
C74A C75A C76A 118.9(10) . . ?
C71A C76A C75A 122.5(10) . . ?
C78A C77A B2A 124.0(7) . . ?
C78A C77A C82A 115.1(8) . . ?
C82A C77A B2A 120.7(8) . . ?
C77A C78A C79A 122.7(8) . . ?
C80A C79A C78A 121.1(9) . . ?
C79A C80A C81A 117.7(8) . . ?
C80A C81A C82A 121.2(9) . . ?
C81A C82A C77A 122.2(9) . . ?
C84A C83A B2A 121.6(7) . . ?
C88A C83A B2A 123.7(7) . . ?
C88A C83A C84A 114.6(7) . . ?
C85A C84A C83A 121.9(8) . . ?
C86A C85A C84A 121.7(9) . . ?
C87A C86A C85A 117.9(8) . . ?
C86A C87A C88A 120.4(8) . . ?
C87A C88A C83A 123.5(8) . . ?
C1S C2S O3S 97.5(13) . . ?
O3B C2S C1S 128.5(17) . . ?
O3B C2S O3S 42.0(12) . . ?
C4S O3S C2S 114.9(16) . . ?
O3S C4S C5S 107(2) . . ?
C2S O3B C4B 111(2) . . ?
O3B C4B C5B 114(4) . . ?
O11 C31B C32B 109.7(15) . . ?

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 N1 C50 B1 20(17) . . . . ?
Ce1 N2 C70 B2 -15(46) . . . . ?
Co1 P1 O13 C35 -96.2(6) . . . . ?
Co1 P1 O14 C37 -174.8(6) . . . . ?
Co1 P1 O18 Ce1 -10.2(6) . . . . ?
Co1 P2 O11 C31 -112.9(10) . . . . ?
Co1 P2 O11 C31B -87.5(13) . . . . ?
Co1 P2 O12 C33 180.0(6) . . . . ?
Co1 P2 O17 Ce1 -20.3(6) . . . . ?
Co1 P3 O15 C39 -81.7(7) . . . . ?
Co1 P3 O16 C41 173.7(5) . . . . ?
Co1 P3 O19 Ce1 -19.4(6) . . . . ?
Co1 C6 C7 C8 -58.9(6) . . . . ?
Co1 C6 C10 C9 60.9(7) . . . . ?
Co1 C7 C8 C9 -61.4(6) . . . . ?
Co1 C8 C9 C10 -59.5(6) . . . . ?
Co1 C9 C10 C6 -60.3(6) . . . . ?
Co2 P4 O5 C19 -107.2(7) . . . . ?
Co2 P4 O6 C21 174.0(6) . . . . ?
Co2 P4 O9 Ce1 -27.1(6) . . . . ?
Co2 P5 O1 C11 -130.2(7) . . . . ?
Co2 P5 O2 C13 -174.7(6) . . . . ?
Co2 P5 O7 Ce1 -22.6(6) . . . . ?
Co2 P6 O3 C15 -82.1(7) . . . . ?
Co2 P6 O4 C17 164.8(8) . . . . ?
Co2 P6 O8 Ce1 -19.5(6) . . . . ?
Co2 C1 C2 C3 -60.6(7) . . . . ?
Co2 C1 C5 C4 61.6(6) . . . . ?
Co2 C2 C3 C4 -60.6(7) . . . . ?
Co2 C3 C4 C5 -58.2(6) . . . . ?
Co2 C4 C5 C1 -61.6(6) . . . . ?
P1 Co1 P2 O11 178.9(3) . . . . ?
P1 Co1 P2 O12 -70.4(3) . . . . ?
P1 Co1 P2 O17 53.2(3) . . . . ?
P1 Co1 P3 O15 91.8(3) . . . . ?
P1 Co1 P3 O16 -160.0(2) . . . . ?
P1 Co1 P3 O19 -35.7(3) . . . . ?
P1 Co1 C6 C7 -68.7(5) . . . . ?
P1 Co1 C6 C10 174.3(5) . . . . ?
P1 Co1 C7 C6 114.9(5) . . . . ?
P1 Co1 C7 C8 -125.5(5) . . . . ?
P1 Co1 C8 C7 59.6(6) . . . . ?
P1 Co1 C8 C9 178.2(5) . . . . ?
P1 Co1 C9 C8 -3.3(10) . . . . ?
P1 Co1 C9 C10 114.8(7) . . . . ?
P1 Co1 C10 C6 -9.4(8) . . . . ?
P1 Co1 C10 C9 -129.2(6) . . . . ?
P1 O13 C35 C36 139.1(7) . . . . ?
P1 O14 C37 C38 -168.2(6) . . . . ?
P2 Co1 P1 O13 85.6(3) . . . . ?
P2 Co1 P1 O14 -165.5(2) . . . . ?
P2 Co1 P1 O18 -41.6(3) . . . . ?
P2 Co1 P3 O15 -176.0(3) . . . . ?
P2 Co1 P3 O16 -67.8(2) . . . . ?
P2 Co1 P3 O19 56.5(3) . . . . ?
P2 Co1 C6 C7 -163.3(5) . . . . ?
P2 Co1 C6 C10 79.7(5) . . . . ?
P2 Co1 C7 C6 24.4(7) . . . . ?
P2 Co1 C7 C8 144.0(5) . . . . ?
P2 Co1 C8 C7 -95.0(8) . . . . ?
P2 Co1 C8 C9 23.7(11) . . . . ?
P2 Co1 C9 C8 -169.4(5) . . . . ?
P2 Co1 C9 C10 -51.3(7) . . . . ?
P2 Co1 C10 C6 -103.9(5) . . . . ?
P2 Co1 C10 C9 136.2(6) . . . . ?
P2 O11 C31 C32 158.5(12) . . . . ?
P2 O11 C31B C32B -154.0(10) . . . . ?
P2 O12 C33 C34 107.7(9) . . . . ?
P3 Co1 P1 O13 175.7(3) . . . . ?
P3 Co1 P1 O14 -75.4(3) . . . . ?
P3 Co1 P1 O18 48.6(3) . . . . ?
P3 Co1 P2 O11 85.6(3) . . . . ?
P3 Co1 P2 O12 -163.7(3) . . . . ?
P3 Co1 P2 O17 -40.1(3) . . . . ?
P3 Co1 C6 C7 78.8(11) . . . . ?
P3 Co1 C6 C10 -38.2(13) . . . . ?
P3 Co1 C7 C6 -153.1(5) . . . . ?
P3 Co1 C7 C8 -33.5(7) . . . . ?
P3 Co1 C8 C7 156.0(5) . . . . ?
P3 Co1 C8 C9 -85.4(6) . . . . ?
P3 Co1 C9 C8 98.8(6) . . . . ?
P3 Co1 C9 C10 -143.1(6) . . . . ?
P3 Co1 C10 C6 165.6(5) . . . . ?
P3 Co1 C10 C9 45.8(7) . . . . ?
P3 O15 C39 C40 -146.6(9) . . . . ?
P3 O16 C41 C42 171.9(6) . . . . ?
P4 Co2 P5 O1 82.8(3) . . . . ?
P4 Co2 P5 O2 -165.0(3) . . . . ?
P4 Co2 P5 O7 -39.3(3) . . . . ?
P4 Co2 P6 O3 -179.5(3) . . . . ?
P4 Co2 P6 O4 -70.0(3) . . . . ?
P4 Co2 P6 O8 53.6(3) . . . . ?
P4 Co2 C1 C2 -131.6(5) . . . . ?
P4 Co2 C1 C5 110.1(6) . . . . ?
P4 Co2 C2 C1 55.4(6) . . . . ?
P4 Co2 C2 C3 175.3(5) . . . . ?
P4 Co2 C3 C2 -9.7(11) . . . . ?
P4 Co2 C3 C4 108.6(8) . . . . ?
P4 Co2 C4 C3 -138.2(5) . . . . ?
P4 Co2 C4 C5 -18.5(8) . . . . ?
P4 Co2 C5 C1 -73.8(6) . . . . ?
P4 Co2 C5 C4 168.3(5) . . . . ?
P4 O5 C19 C20 136.4(8) . . . . ?
P4 O6 C21 C22 165.8(7) . . . . ?
P5 Co2 P4 O5 -174.7(3) . . . . ?
P5 Co2 P4 O6 -64.4(3) . . . . ?
P5 Co2 P4 O9 60.4(3) . . . . ?
P5 Co2 P6 O3 92.2(3) . . . . ?
P5 Co2 P6 O4 -158.3(3) . . . . ?
P5 Co2 P6 O8 -34.7(3) . . . . ?
P5 Co2 C1 C2 -44.4(6) . . . . ?
P5 Co2 C1 C5 -162.7(5) . . . . ?
P5 Co2 C2 C1 145.1(5) . . . . ?
P5 Co2 C2 C3 -95.0(6) . . . . ?
P5 Co2 C3 C2 88.4(5) . . . . ?
P5 Co2 C3 C4 -153.3(5) . . . . ?
P5 Co2 C4 C3 35.9(7) . . . . ?
P5 Co2 C4 C5 155.5(5) . . . . ?
P5 Co2 C5 C1 46.8(12) . . . . ?
P5 Co2 C5 C4 -71.1(11) . . . . ?
P5 O1 C11 C12 178.9(8) . . . . ?
P5 O2 C13 C14 102.6(8) . . . . ?
P6 Co2 P4 O5 91.6(3) . . . . ?
P6 Co2 P4 O6 -158.1(3) . . . . ?
P6 Co2 P4 O9 -33.3(3) . . . . ?
P6 Co2 P5 O1 174.0(3) . . . . ?
P6 Co2 P5 O2 -73.8(3) . . . . ?
P6 Co2 P5 O7 51.8(3) . . . . ?
P6 Co2 C1 C2 137.3(5) . . . . ?
P6 Co2 C1 C5 19.0(8) . . . . ?
P6 Co2 C2 C1 -109.5(7) . . . . ?
P6 Co2 C2 C3 10.4(10) . . . . ?
P6 Co2 C3 C2 -174.9(5) . . . . ?
P6 Co2 C3 C4 -56.5(6) . . . . ?
P6 Co2 C4 C3 130.4(6) . . . . ?
P6 Co2 C4 C5 -110.0(6) . . . . ?
P6 Co2 C5 C1 -167.9(5) . . . . ?
P6 Co2 C5 C4 74.3(6) . . . . ?
P6 O3 C15 C16 -163.4(6) . . . . ?
P6 O4 C17 C18 58.4(15) . . . . ?
O1 P5 O2 C13 -57.0(7) . . . . ?
O1 P5 O7 Ce1 -147.0(5) . . . . ?
O2 P5 O1 C11 112.8(8) . . . . ?
O2 P5 O7 Ce1 103.2(5) . . . . ?
O3 P6 O4 C17 -76.1(9) . . . . ?
O3 P6 O8 Ce1 -149.9(5) . . . . ?
O4 P6 O3 C15 164.2(6) . . . . ?
O4 P6 O8 Ce1 103.1(5) . . . . ?
O5 P4 O6 C21 -68.4(7) . . . . ?
O5 P4 O9 Ce1 -154.8(5) . . . . ?
O6 P4 O5 C19 138.6(7) . . . . ?
O6 P4 O9 Ce1 96.7(5) . . . . ?
O7 Ce1 O8 P6 47.8(5) . . . . ?
O7 Ce1 O9 P4 -25.0(5) . . . . ?
O7 Ce1 O17 P2 -137.4(5) . . . . ?
O7 Ce1 O18 P1 177.8(4) . . . . ?
O7 Ce1 O19 P3 166.4(4) . . . . ?
O7 Ce1 N1 C50 38(3) . . . . ?
O7 Ce1 N2 C70 151(2) . . . . ?
O7 P5 O1 C11 -2.0(8) . . . . ?
O7 P5 O2 C13 55.5(7) . . . . ?
O8 Ce1 O7 P5 -22.7(5) . . . . ?
O8 Ce1 O9 P4 57.1(5) . . . . ?
O8 Ce1 O17 P2 120.9(5) . . . . ?
O8 Ce1 O18 P1 -77.7(6) . . . . ?
O8 Ce1 O19 P3 -152.7(5) . . . . ?
O8 Ce1 N1 C50 -3(3) . . . . ?
O8 Ce1 N2 C70 70(2) . . . . ?
O8 P6 O3 C15 50.9(7) . . . . ?
O8 P6 O4 C17 35.4(9) . . . . ?
O9 Ce1 O7 P5 55.5(5) . . . . ?
O9 Ce1 O8 P6 -29.3(5) . . . . ?
O9 Ce1 O17 P2 14.6(8) . . . . ?
O9 Ce1 O18 P1 -116.1(5) . . . . ?
O9 Ce1 O19 P3 129.5(5) . . . . ?
O9 Ce1 N1 C50 97(3) . . . . ?
O9 Ce1 N2 C70 102(2) . . . . ?
O9 P4 O5 C19 24.6(8) . . . . ?
O9 P4 O6 C21 43.4(7) . . . . ?
O11 P2 O12 C33 -59.7(7) . . . . ?
O11 P2 O17 Ce1 -150.1(5) . . . . ?
O12 P2 O11 C31 133.0(10) . . . . ?
O12 P2 O11 C31B 158.4(13) . . . . ?
O12 P2 O17 Ce1 101.4(5) . . . . ?
O13 P1 O14 C37 -56.4(7) . . . . ?
O13 P1 O18 Ce1 -140.5(5) . . . . ?
O14 P1 O13 C35 151.6(6) . . . . ?
O14 P1 O18 Ce1 111.6(5) . . . . ?
O15 P3 O16 C41 -67.9(6) . . . . ?
O15 P3 O19 Ce1 -149.5(4) . . . . ?
O16 P3 O15 C39 163.4(7) . . . . ?
O16 P3 O19 Ce1 105.0(5) . . . . ?
O17 Ce1 O7 P5 -139.8(5) . . . . ?
O17 Ce1 O8 P6 -176.9(5) . . . . ?
O17 Ce1 O9 P4 175.1(4) . . . . ?
O17 Ce1 O18 P1 43.1(5) . . . . ?
O17 Ce1 O19 P3 -29.7(5) . . . . ?
O17 Ce1 N1 C50 -116(3) . . . . ?
O17 Ce1 N2 C70 -61(2) . . . . ?
O17 P2 O11 C31 17.8(11) . . . . ?
O17 P2 O11 C31B 43.2(13) . . . . ?
O17 P2 O12 C33 52.6(7) . . . . ?
O18 Ce1 O7 P5 122.1(5) . . . . ?
O18 Ce1 O8 P6 -67.7(6) . . . . ?
O18 Ce1 O9 P4 -144.9(6) . . . . ?
O18 Ce1 O17 P2 -24.9(5) . . . . ?
O18 Ce1 O19 P3 51.9(5) . . . . ?
O18 Ce1 N1 C50 162(3) . . . . ?
O18 Ce1 N2 C70 -93(2) . . . . ?
O18 P1 O13 C35 36.8(7) . . . . ?
O18 P1 O14 C37 56.0(7) . . . . ?
O19 Ce1 O7 P5 17.8(8) . . . . ?
O19 Ce1 O8 P6 -111.7(5) . . . . ?
O19 Ce1 O9 P4 136.0(5) . . . . ?
O19 Ce1 O17 P2 54.6(5) . . . . ?
O19 Ce1 O18 P1 -33.7(5) . . . . ?
O19 Ce1 N1 C50 -155(3) . . . . ?
O19 Ce1 N2 C70 2(2) . . . . ?
O19 P3 O15 C39 50.5(8) . . . . ?
O19 P3 O16 C41 44.5(6) . . . . ?
N1 Ce1 O7 P5 -177.2(6) . . . . ?
N1 Ce1 O8 P6 85.7(6) . . . . ?
N1 Ce1 O9 P4 -81.4(5) . . . . ?
N1 Ce1 O17 P2 -101.3(6) . . . . ?
N1 Ce1 O18 P1 120.0(5) . . . . ?
N1 Ce1 O19 P3 9.1(7) . . . . ?
N1 Ce1 N2 C70 -138(2) . . . . ?
N2 Ce1 O7 P5 -95.6(5) . . . . ?
N2 Ce1 O8 P6 130.5(6) . . . . ?
N2 Ce1 O9 P4 25.1(7) . . . . ?
N2 Ce1 O17 P2 175.1(6) . . . . ?
N2 Ce1 O18 P1 73.8(6) . . . . ?
N2 Ce1 O19 P3 -88.7(5) . . . . ?
N2 Ce1 N1 C50 -46(3) . . . . ?
B1 C51 C52 C53 -179.1(9) . . . . ?
B1 C51 C56 C55 179.2(10) . . . . ?
B1 C57 C58 C59 178.9(10) . . . . ?
B1 C57 C62 C61 -177.7(12) . . . . ?
B1 C63 C64 C65 -179.6(10) . . . . ?
B1 C63 C68 C67 179.8(10) . . . . ?
B2 C71 C72 C73 172.3(8) . . . . ?
B2 C71 C76 C75 -172.9(8) . . . . ?
B2 C77 C78 C79 178.5(9) . . . . ?
B2 C77 C82 C81 -179.7(11) . . . . ?
B2 C83 C84 C85 178.5(9) . . . . ?
B2 C83 C88 C87 -177.9(10) . . . . ?
C1 Co2 P4 O5 -49.4(4) . . . . ?
C1 Co2 P4 O6 61.0(4) . . . . ?
C1 Co2 P4 O9 -174.3(4) . . . . ?
C1 Co2 P5 O1 -4.9(4) . . . . ?
C1 Co2 P5 O2 107.2(4) . . . . ?
C1 Co2 P5 O7 -127.1(4) . . . . ?
C1 Co2 P6 O3 -89.2(5) . . . . ?
C1 Co2 P6 O4 20.3(5) . . . . ?
C1 Co2 P6 O8 144.0(5) . . . . ?
C1 Co2 C2 C3 119.9(8) . . . . ?
C1 Co2 C3 C2 -37.5(6) . . . . ?
C1 Co2 C3 C4 80.8(6) . . . . ?
C1 Co2 C4 C3 -81.7(6) . . . . ?
C1 Co2 C4 C5 37.9(6) . . . . ?
C1 Co2 C5 C4 -117.9(8) . . . . ?
C1 C2 C3 Co2 60.3(6) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C2 Co2 P4 O5 -81.6(4) . . . . ?
C2 Co2 P4 O6 28.7(4) . . . . ?
C2 Co2 P4 O9 153.5(4) . . . . ?
C2 Co2 P5 O1 -31.9(4) . . . . ?
C2 Co2 P5 O2 80.3(4) . . . . ?
C2 Co2 P5 O7 -154.1(4) . . . . ?
C2 Co2 P6 O3 -13.2(7) . . . . ?
C2 Co2 P6 O4 96.3(7) . . . . ?
C2 Co2 P6 O8 -140.1(6) . . . . ?
C2 Co2 C1 C5 -118.3(8) . . . . ?
C2 Co2 C3 C4 118.3(8) . . . . ?
C2 Co2 C4 C3 -37.6(6) . . . . ?
C2 Co2 C4 C5 82.1(6) . . . . ?
C2 Co2 C5 C1 38.2(6) . . . . ?
C2 Co2 C5 C4 -79.6(6) . . . . ?
C2 C1 C5 Co2 -59.1(6) . . . . ?
C2 C1 C5 C4 2.5(10) . . . . ?
C2 C3 C4 Co2 60.0(7) . . . . ?
C2 C3 C4 C5 1.8(11) . . . . ?
C3 Co2 P4 O5 -74.9(8) . . . . ?
C3 Co2 P4 O6 35.5(8) . . . . ?
C3 Co2 P4 O9 160.2(7) . . . . ?
C3 Co2 P5 O1 -71.3(4) . . . . ?
C3 Co2 P5 O2 40.8(4) . . . . ?
C3 Co2 P5 O7 166.5(4) . . . . ?
C3 Co2 P6 O3 -6.0(4) . . . . ?
C3 Co2 P6 O4 103.5(4) . . . . ?
C3 Co2 P6 O8 -132.8(4) . . . . ?
C3 Co2 C1 C2 36.5(6) . . . . ?
C3 Co2 C1 C5 -81.7(6) . . . . ?
C3 Co2 C2 C1 -119.9(8) . . . . ?
C3 Co2 C4 C5 119.7(8) . . . . ?
C3 Co2 C5 C1 81.0(6) . . . . ?
C3 Co2 C5 C4 -36.9(6) . . . . ?
C3 C4 C5 Co2 58.9(7) . . . . ?
C3 C4 C5 C1 -2.7(10) . . . . ?
C4 Co2 P4 O5 0.8(5) . . . . ?
C4 Co2 P4 O6 111.1(5) . . . . ?
C4 Co2 P4 O9 -124.2(5) . . . . ?
C4 Co2 P5 O1 -93.4(4) . . . . ?
C4 Co2 P5 O2 18.8(5) . . . . ?
C4 Co2 P5 O7 144.4(4) . . . . ?
C4 Co2 P6 O3 -38.2(4) . . . . ?
C4 Co2 P6 O4 71.4(4) . . . . ?
C4 Co2 P6 O8 -165.0(4) . . . . ?
C4 Co2 C1 C2 79.7(6) . . . . ?
C4 Co2 C1 C5 -38.6(6) . . . . ?
C4 Co2 C2 C1 -82.0(6) . . . . ?
C4 Co2 C2 C3 37.9(6) . . . . ?
C4 Co2 C3 C2 -118.3(8) . . . . ?
C4 Co2 C5 C1 117.9(8) . . . . ?
C5 Co2 P4 O5 -11.4(4) . . . . ?
C5 Co2 P4 O6 98.9(4) . . . . ?
C5 Co2 P4 O9 -136.3(4) . . . . ?
C5 Co2 P5 O1 -39.8(10) . . . . ?
C5 Co2 P5 O2 72.4(9) . . . . ?
C5 Co2 P5 O7 -162.0(9) . . . . ?
C5 Co2 P6 O3 -76.9(4) . . . . ?
C5 Co2 P6 O4 32.7(4) . . . . ?
C5 Co2 P6 O8 156.3(4) . . . . ?
C5 Co2 C1 C2 118.3(8) . . . . ?
C5 Co2 C2 C1 -37.7(6) . . . . ?
C5 Co2 C2 C3 82.2(6) . . . . ?
C5 Co2 C3 C2 -80.7(6) . . . . ?
C5 Co2 C3 C4 37.6(6) . . . . ?
C5 Co2 C4 C3 -119.7(8) . . . . ?
C5 C1 C2 Co2 59.2(6) . . . . ?
C5 C1 C2 C3 -1.4(10) . . . . ?
C6 Co1 P1 O13 -14.7(4) . . . . ?
C6 Co1 P1 O14 94.2(4) . . . . ?
C6 Co1 P1 O18 -141.8(4) . . . . ?
C6 Co1 P2 O11 -77.1(4) . . . . ?
C6 Co1 P2 O12 33.6(4) . . . . ?
C6 Co1 P2 O17 157.2(4) . . . . ?
C6 Co1 P3 O15 -56.7(10) . . . . ?
C6 Co1 P3 O16 51.5(10) . . . . ?
C6 Co1 P3 O19 175.8(10) . . . . ?
C6 Co1 C7 C8 119.6(8) . . . . ?
C6 Co1 C8 C7 -37.1(6) . . . . ?
C6 Co1 C8 C9 81.6(6) . . . . ?
C6 Co1 C9 C8 -80.6(6) . . . . ?
C6 Co1 C9 C10 37.5(6) . . . . ?
C6 Co1 C10 C9 -119.8(9) . . . . ?
C6 C7 C8 Co1 59.2(6) . . . . ?
C6 C7 C8 C9 -2.1(10) . . . . ?
C7 Co1 P1 O13 -51.1(4) . . . . ?
C7 Co1 P1 O14 57.8(4) . . . . ?
C7 Co1 P1 O18 -178.3(4) . . . . ?
C7 Co1 P2 O11 -92.6(5) . . . . ?
C7 Co1 P2 O12 18.1(5) . . . . ?
C7 Co1 P2 O17 141.7(5) . . . . ?
C7 Co1 P3 O15 2.3(5) . . . . ?
C7 Co1 P3 O16 110.5(4) . . . . ?
C7 Co1 P3 O19 -125.2(4) . . . . ?
C7 Co1 C6 C10 -117.0(8) . . . . ?
C7 Co1 C8 C9 118.6(8) . . . . ?
C7 Co1 C9 C8 -37.5(6) . . . . ?
C7 Co1 C9 C10 80.6(7) . . . . ?
C7 Co1 C10 C6 38.3(6) . . . . ?
C7 Co1 C10 C9 -81.6(7) . . . . ?
C7 C6 C10 Co1 -61.2(6) . . . . ?
C7 C6 C10 C9 -0.3(10) . . . . ?
C7 C8 C9 Co1 61.4(6) . . . . ?
C7 C8 C9 C10 1.9(10) . . . . ?
C8 Co1 P1 O13 -84.4(4) . . . . ?
C8 Co1 P1 O14 24.5(4) . . . . ?
C8 Co1 P1 O18 148.4(4) . . . . ?
C8 Co1 P2 O11 -25.0(8) . . . . ?
C8 Co1 P2 O12 85.7(7) . . . . ?
C8 Co1 P2 O17 -150.7(7) . . . . ?
C8 Co1 P3 O15 -18.5(4) . . . . ?
C8 Co1 P3 O16 89.7(3) . . . . ?
C8 Co1 P3 O19 -146.0(4) . . . . ?
C8 Co1 C6 C7 37.0(5) . . . . ?
C8 Co1 C6 C10 -80.0(6) . . . . ?
C8 Co1 C7 C6 -119.6(8) . . . . ?
C8 Co1 C9 C10 118.1(9) . . . . ?
C8 Co1 C10 C6 81.6(6) . . . . ?
C8 Co1 C10 C9 -38.2(6) . . . . ?
C8 C9 C10 Co1 59.3(6) . . . . ?
C8 C9 C10 C6 -1.0(10) . . . . ?
C9 Co1 P1 O13 -82.2(7) . . . . ?
C9 Co1 P1 O14 26.7(7) . . . . ?
C9 Co1 P1 O18 150.7(6) . . . . ?
C9 Co1 P2 O11 -8.1(4) . . . . ?
C9 Co1 P2 O12 102.6(4) . . . . ?
C9 Co1 P2 O17 -133.8(4) . . . . ?
C9 Co1 P3 O15 -58.3(4) . . . . ?
C9 Co1 P3 O16 49.9(4) . . . . ?
C9 Co1 P3 O19 174.2(4) . . . . ?
C9 Co1 C6 C7 80.6(6) . . . . ?
C9 Co1 C6 C10 -36.5(6) . . . . ?
C9 Co1 C7 C6 -81.8(6) . . . . ?
C9 Co1 C7 C8 37.8(6) . . . . ?
C9 Co1 C8 C7 -118.6(8) . . . . ?
C9 Co1 C10 C6 119.8(9) . . . . ?
C10 Co1 P1 O13 -8.5(6) . . . . ?
C10 Co1 P1 O14 100.4(5) . . . . ?
C10 Co1 P1 O18 -135.6(5) . . . . ?
C10 Co1 P2 O11 -37.6(4) . . . . ?
C10 Co1 P2 O12 73.1(4) . . . . ?
C10 Co1 P2 O17 -163.3(4) . . . . ?
C10 Co1 P3 O15 -85.2(4) . . . . ?
C10 Co1 P3 O16 23.0(4) . . . . ?
C10 Co1 P3 O19 147.3(4) . . . . ?
C10 Co1 C6 C7 117.0(8) . . . . ?
C10 Co1 C7 C6 -38.9(6) . . . . ?
C10 Co1 C7 C8 80.7(6) . . . . ?
C10 Co1 C8 C7 -81.1(6) . . . . ?
C10 Co1 C8 C9 37.5(6) . . . . ?
C10 Co1 C9 C8 -118.1(9) . . . . ?
C10 C6 C7 Co1 60.4(6) . . . . ?
C10 C6 C7 C8 1.5(10) . . . . ?
C31 O11 C31B C32B -86(3) . . . . ?
C50 B1 C51 C52 51.3(12) . . . . ?
C50 B1 C51 C56 -128.0(10) . . . . ?
C50 B1 C57 C58 -178.0(9) . . . . ?
C50 B1 C57 C62 -2.5(14) . . . . ?
C50 B1 C63 C64 79.5(11) . . . . ?
C50 B1 C63 C68 -100.3(11) . . . . ?
C51 B1 C50 N1 0(15) . . . . ?
C51 B1 C57 C58 66.8(12) . . . . ?
C51 B1 C57 C62 -117.7(11) . . . . ?
C51 B1 C63 C64 -167.3(9) . . . . ?
C51 B1 C63 C68 12.9(14) . . . . ?
C51 C52 C53 C54 0.0(15) . . . . ?
C52 C51 C56 C55 -0.2(14) . . . . ?
C52 C53 C54 C55 -0.3(15) . . . . ?
C53 C54 C55 C56 0.4(15) . . . . ?
C54 C55 C56 C51 -0.2(16) . . . . ?
C56 C51 C52 C53 0.3(14) . . . . ?
C57 B1 C50 N1 -123(14) . . . . ?
C57 B1 C51 C52 169.8(9) . . . . ?
C57 B1 C51 C56 -9.6(14) . . . . ?
C57 B1 C63 C64 -36.9(12) . . . . ?
C57 B1 C63 C68 143.3(10) . . . . ?
C57 C58 C59 C60 -2.3(19) . . . . ?
C58 C57 C62 C61 -2.1(18) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C60 C61 C62 C57 0(2) . . . . ?
C62 C57 C58 C59 3.0(16) . . . . ?
C63 B1 C50 N1 121(14) . . . . ?
C63 B1 C51 C52 -63.2(12) . . . . ?
C63 B1 C51 C56 117.5(10) . . . . ?
C63 B1 C57 C58 -63.9(11) . . . . ?
C63 B1 C57 C62 111.6(11) . . . . ?
C63 C64 C65 C66 -0.3(19) . . . . ?
C64 C63 C68 C67 -0.1(15) . . . . ?
C64 C65 C66 C67 0(2) . . . . ?
C65 C66 C67 C68 0.1(19) . . . . ?
C66 C67 C68 C63 -0.1(18) . . . . ?
C68 C63 C64 C65 0.2(16) . . . . ?
C70 B2 C71 C72 140.8(8) . . . . ?
C70 B2 C71 C76 -44.7(10) . . . . ?
C70 B2 C77 C78 145.9(9) . . . . ?
C70 B2 C77 C82 -36.7(12) . . . . ?
C70 B2 C83 C84 152.1(8) . . . . ?
C70 B2 C83 C88 -29.1(11) . . . . ?
C71 B2 C70 N2 6(45) . . . . ?
C71 B2 C77 C78 32.2(12) . . . . ?
C71 B2 C77 C82 -150.4(9) . . . . ?
C71 B2 C83 C84 -91.6(10) . . . . ?
C71 B2 C83 C88 87.2(10) . . . . ?
C71 C72 C73 C74 1.3(15) . . . . ?
C72 C71 C76 C75 2.0(13) . . . . ?
C72 C73 C74 C75 0.8(14) . . . . ?
C73 C74 C75 C76 -1.4(14) . . . . ?
C74 C75 C76 C71 0.0(15) . . . . ?
C76 C71 C72 C73 -2.6(13) . . . . ?
C77 B2 C70 N2 -111(44) . . . . ?
C77 B2 C71 C72 -105.0(10) . . . . ?
C77 B2 C71 C76 69.5(10) . . . . ?
C77 B2 C83 C84 35.4(11) . . . . ?
C77 B2 C83 C88 -145.8(9) . . . . ?
C77 C78 C79 C80 0.5(16) . . . . ?
C78 C77 C82 C81 -2.1(17) . . . . ?
C78 C79 C80 C81 -0.9(18) . . . . ?
C79 C80 C81 C82 0(2) . . . . ?
C80 C81 C82 C77 2(2) . . . . ?
C82 C77 C78 C79 0.9(15) . . . . ?
C83 B2 C70 N2 128(44) . . . . ?
C83 B2 C71 C72 23.4(12) . . . . ?
C83 B2 C71 C76 -162.1(8) . . . . ?
C83 B2 C77 C78 -96.7(10) . . . . ?
C83 B2 C77 C82 80.7(11) . . . . ?
C83 C84 C85 C86 -0.6(16) . . . . ?
C84 C83 C88 C87 1.0(15) . . . . ?
C84 C85 C86 C87 1.1(16) . . . . ?
C85 C86 C87 C88 -0.6(17) . . . . ?
C86 C87 C88 C83 -0.4(18) . . . . ?
C88 C83 C84 C85 -0.5(14) . . . . ?
Ce1A N1A C50A B1A -24(27) . . . . ?
Ce1A N2A C70A B2A 38(100) . . . . ?
Co1A P1A O1A C11A -167.3(6) . . . . ?
Co1A P1A O2A C13A 102.7(7) . . . . ?
Co1A P1A O7A Ce1A 26.8(6) . . . . ?
Co1A P2A O3A C15A -179.9(6) . . . . ?
Co1A P2A O4A C17A 128.2(6) . . . . ?
Co1A P2A O8A Ce1A 17.0(6) . . . . ?
Co1A P3A O5A C19A -175.2(5) . . . . ?
Co1A P3A O6A C21A 75.9(6) . . . . ?
Co1A P3A O9A Ce1A 32.7(5) . . . . ?
Co1A C1A C2A C3A -59.1(6) . . . . ?
Co1A C1A C5A C4A 60.2(6) . . . . ?
Co1A C2A C3A C4A -60.9(6) . . . . ?
Co1A C3A C4A C5A -59.4(6) . . . . ?
Co1A C4A C5A C1A -59.2(6) . . . . ?
Co2A P4A O11A C31A -171.8(5) . . . . ?
Co2A P4A O12A C33A 117.0(5) . . . . ?
Co2A P4A O17A Ce1A 12.6(6) . . . . ?
Co2A P5A O13A C35A 165.0(5) . . . . ?
Co2A P5A O14A C37A 121.4(6) . . . . ?
Co2A P5A O18A Ce1A 7.5(6) . . . . ?
Co2A P6A O15A C39A -174.7(6) . . . . ?
Co2A P6A O16A C41A 71.2(6) . . . . ?
Co2A P6A O19A Ce1A 16.5(7) . . . . ?
Co2A C6A C7A C8A -61.1(6) . . . . ?
Co2A C6A C10A C9A 61.7(6) . . . . ?
Co2A C7A C8A C9A -60.1(6) . . . . ?
Co2A C8A C9A C10A -59.2(6) . . . . ?
Co2A C9A C10A C6A -61.9(6) . . . . ?
P1A Co1A P2A O3A 71.8(2) . . . . ?
P1A Co1A P2A O4A -175.7(2) . . . . ?
P1A Co1A P2A O8A -50.7(3) . . . . ?
P1A Co1A P3A O5A 153.6(2) . . . . ?
P1A Co1A P3A O6A -97.4(3) . . . . ?
P1A Co1A P3A O9A 29.8(3) . . . . ?
P1A Co1A C1A C2A -164.4(5) . . . . ?
P1A Co1A C1A C5A 77.6(5) . . . . ?
P1A Co1A C2A C1A 23.1(7) . . . . ?
P1A Co1A C2A C3A 142.0(5) . . . . ?
P1A Co1A C3A C2A -98.3(7) . . . . ?
P1A Co1A C3A C4A 20.8(9) . . . . ?
P1A Co1A C4A C3A -170.4(4) . . . . ?
P1A Co1A C4A C5A -51.9(6) . . . . ?
P1A Co1A C5A C1A -105.4(5) . . . . ?
P1A Co1A C5A C4A 135.0(5) . . . . ?
P1A O1A C11A C12A -161.5(7) . . . . ?
P1A O2A C13A C14A -171.9(11) . . . . ?
P1A O2A C13A C14C 137.5(18) . . . . ?
P2A Co1A P1A O1A 157.2(3) . . . . ?
P2A Co1A P1A O2A -93.4(3) . . . . ?
P2A Co1A P1A O7A 32.8(3) . . . . ?
P2A Co1A P3A O5A 62.4(2) . . . . ?
P2A Co1A P3A O6A 171.4(3) . . . . ?
P2A Co1A P3A O9A -61.4(3) . . . . ?
P2A Co1A C1A C2A -70.6(5) . . . . ?
P2A Co1A C1A C5A 171.4(4) . . . . ?
P2A Co1A C2A C1A 114.0(5) . . . . ?
P2A Co1A C2A C3A -127.1(5) . . . . ?
P2A Co1A C3A C2A 59.3(5) . . . . ?
P2A Co1A C3A C4A 178.4(5) . . . . ?
P2A Co1A C4A C3A -3.2(9) . . . . ?
P2A Co1A C4A C5A 115.4(6) . . . . ?
P2A Co1A C5A C1A -14.3(7) . . . . ?
P2A Co1A C5A C4A -133.8(5) . . . . ?
P2A O3A C15A C16A -154.4(6) . . . . ?
P2A O4A C17A C18A 176.8(6) . . . . ?
P3A Co1A P1A O1A 68.9(3) . . . . ?
P3A Co1A P1A O2A 178.3(3) . . . . ?
P3A Co1A P1A O7A -55.6(3) . . . . ?
P3A Co1A P2A O3A 164.4(2) . . . . ?
P3A Co1A P2A O4A -83.1(2) . . . . ?
P3A Co1A P2A O8A 41.9(3) . . . . ?
P3A Co1A C1A C2A 64.1(10) . . . . ?
P3A Co1A C1A C5A -53.9(10) . . . . ?
P3A Co1A C2A C1A -158.9(4) . . . . ?
P3A Co1A C2A C3A -40.1(6) . . . . ?
P3A Co1A C3A C2A 150.2(5) . . . . ?
P3A Co1A C3A C4A -90.7(5) . . . . ?
P3A Co1A C4A C3A 93.8(5) . . . . ?
P3A Co1A C4A C5A -147.7(5) . . . . ?
P3A Co1A C5A C1A 161.8(4) . . . . ?
P3A Co1A C5A C4A 42.2(6) . . . . ?
P3A O5A C19A C20A -173.4(6) . . . . ?
P3A O6A C21A C22A 157.5(6) . . . . ?
P4A Co2A P5A O13A 73.4(2) . . . . ?
P4A Co2A P5A O14A -177.2(2) . . . . ?
P4A Co2A P5A O18A -50.7(3) . . . . ?
P4A Co2A P6A O15A 158.4(3) . . . . ?
P4A Co2A P6A O16A -92.2(3) . . . . ?
P4A Co2A P6A O19A 34.5(3) . . . . ?
P4A Co2A C6A C7A 135.3(5) . . . . ?
P4A Co2A C6A C10A 16.0(8) . . . . ?
P4A Co2A C7A C6A -111.5(7) . . . . ?
P4A Co2A C7A C8A 6.9(9) . . . . ?
P4A Co2A C8A C7A -176.5(5) . . . . ?
P4A Co2A C8A C9A -57.6(6) . . . . ?
P4A Co2A C9A C8A 129.1(5) . . . . ?
P4A Co2A C9A C10A -111.5(5) . . . . ?
P4A Co2A C10A C6A -170.0(5) . . . . ?
P4A Co2A C10A C9A 73.1(5) . . . . ?
P4A O11A C31A C32A -172.3(6) . . . . ?
P4A O12A C33A C34A 96.2(7) . . . . ?
P5A Co2A P4A O11A 169.0(2) . . . . ?
P5A Co2A P4A O12A -80.5(2) . . . . ?
P5A Co2A P4A O17A 43.1(3) . . . . ?
P5A Co2A P6A O15A 69.1(3) . . . . ?
P5A Co2A P6A O16A 178.5(3) . . . . ?
P5A Co2A P6A O19A -54.9(3) . . . . ?
P5A Co2A C6A C7A -134.7(5) . . . . ?
P5A Co2A C6A C10A 106.1(5) . . . . ?
P5A Co2A C7A C6A 53.1(6) . . . . ?
P5A Co2A C7A C8A 171.5(5) . . . . ?
P5A Co2A C8A C7A -18.7(10) . . . . ?
P5A Co2A C8A C9A 100.2(8) . . . . ?
P5A Co2A C9A C8A -142.0(5) . . . . ?
P5A Co2A C9A C10A -22.6(7) . . . . ?
P5A Co2A C10A C6A -78.0(5) . . . . ?
P5A Co2A C10A C9A 165.1(5) . . . . ?
P5A O13A C35A C36A -99.7(8) . . . . ?
P5A O14A C37A C38A 133.5(6) . . . . ?
P6A Co2A P4A O11A 79.6(2) . . . . ?
P6A Co2A P4A O12A -169.8(2) . . . . ?
P6A Co2A P4A O17A -46.2(3) . . . . ?
P6A Co2A P5A O13A 168.3(2) . . . . ?
P6A Co2A P5A O14A -82.3(2) . . . . ?
P6A Co2A P5A O18A 44.2(3) . . . . ?
P6A Co2A C6A C7A -44.9(6) . . . . ?
P6A Co2A C6A C10A -164.1(4) . . . . ?
P6A Co2A C7A C6A 143.5(5) . . . . ?
P6A Co2A C7A C8A -98.1(5) . . . . ?
P6A Co2A C8A C7A 85.1(5) . . . . ?
P6A Co2A C8A C9A -155.9(5) . . . . ?
P6A Co2A C9A C8A 32.7(7) . . . . ?
P6A Co2A C9A C10A 152.1(4) . . . . ?
P6A Co2A C10A C6A 39.8(11) . . . . ?
P6A Co2A C10A C9A -77.0(9) . . . . ?
P6A O15A C39A C40A -159.8(8) . . . . ?
P6A O16A C41A C42A 160.7(6) . . . . ?
O1A P1A O2A C13A -143.9(7) . . . . ?
O1A P1A O7A Ce1A -96.5(5) . . . . ?
O2A P1A O1A C11A 74.5(7) . . . . ?
O2A P1A O7A Ce1A 156.3(5) . . . . ?
O3A P2A O4A C17A -117.7(6) . . . . ?
O3A P2A O8A Ce1A -104.0(5) . . . . ?
O4A P2A O3A C15A 61.5(7) . . . . ?
O4A P2A O8A Ce1A 144.7(5) . . . . ?
O5A P3A O6A C21A -170.1(6) . . . . ?
O5A P3A O9A Ce1A -89.6(5) . . . . ?
O6A P3A O5A C19A 64.6(6) . . . . ?
O6A P3A O9A Ce1A 163.8(4) . . . . ?
O7A Ce1A O8A P2A 30.2(5) . . . . ?
O7A Ce1A O9A P3A -59.0(5) . . . . ?
O7A Ce1A O17A P4A 76.1(6) . . . . ?
O7A Ce1A O18A P5A -103.8(5) . . . . ?
O7A Ce1A O19A P6A 162.4(6) . . . . ?
O7A Ce1A N1A C50A -107(7) . . . . ?
O7A Ce1A N2A C70A 13(2) . . . . ?
O7A P1A O1A C11A -36.6(7) . . . . ?
O7A P1A O2A C13A -30.4(8) . . . . ?
O8A Ce1A O7A P1A -55.7(5) . . . . ?
O8A Ce1A O9A P3A 18.4(4) . . . . ?
O8A Ce1A O17A P4A 175.8(4) . . . . ?
O8A Ce1A O18A P5A 151.2(4) . . . . ?
O8A Ce1A O19A P6A -169.3(4) . . . . ?
O8A Ce1A N1A C50A 176(100) . . . . ?
O8A Ce1A N2A C70A -20(2) . . . . ?
O8A P2A O3A C15A -52.0(7) . . . . ?
O8A P2A O4A C17A -2.5(7) . . . . ?
O9A Ce1A O7A P1A 22.3(5) . . . . ?
O9A Ce1A O8A P2A -49.0(5) . . . . ?
O9A Ce1A O17A P4A 113.6(5) . . . . ?
O9A Ce1A O18A P5A 11.6(7) . . . . ?
O9A Ce1A O19A P6A -120.2(6) . . . . ?
O9A Ce1A N1A C50A -135(7) . . . . ?
O9A Ce1A N2A C70A -82(2) . . . . ?
O9A P3A O5A C19A -47.7(7) . . . . ?
O9A P3A O6A C21A -55.6(7) . . . . ?
O11A P4A O12A C33A -129.3(6) . . . . ?
O11A P4A O17A Ce1A -111.5(5) . . . . ?
O12A P4A O11A C31A 71.2(6) . . . . ?
O12A P4A O17A Ce1A 138.8(5) . . . . ?
O13A P5A O14A C37A -127.4(6) . . . . ?
O13A P5A O18A Ce1A -113.2(5) . . . . ?
O14A P5A O13A C35A 48.1(6) . . . . ?
O14A P5A O18A Ce1A 136.1(4) . . . . ?
O15A P6A O16A C41A -173.9(6) . . . . ?
O15A P6A O19A Ce1A -107.4(5) . . . . ?
O16A P6A O15A C39A 66.3(7) . . . . ?
O16A P6A O19A Ce1A 146.4(5) . . . . ?
O17A Ce1A O7A P1A 59.1(6) . . . . ?
O17A Ce1A O8A P2A -110.1(5) . . . . ?
O17A Ce1A O9A P3A 144.1(5) . . . . ?
O17A Ce1A O18A P5A 38.2(5) . . . . ?
O17A Ce1A O19A P6A -46.4(5) . . . . ?
O17A Ce1A N1A C50A 52(7) . . . . ?
O17A Ce1A N2A C70A -147(2) . . . . ?
O17A P4A O11A C31A -41.2(7) . . . . ?
O17A P4A O12A C33A -13.6(7) . . . . ?
O18A Ce1A O7A P1A 168.1(4) . . . . ?
O18A Ce1A O8A P2A 154.9(4) . . . . ?
O18A Ce1A O9A P3A 170.8(4) . . . . ?
O18A Ce1A O17A P4A -50.0(5) . . . . ?
O18A Ce1A O19A P6A 29.7(5) . . . . ?
O18A Ce1A N1A C50A 31(7) . . . . ?
O18A Ce1A N2A C70A 137(2) . . . . ?
O18A P5A O13A C35A -66.4(6) . . . . ?
O18A P5A O14A C37A -10.5(7) . . . . ?
O19A Ce1A O7A P1A 108.3(5) . . . . ?
O19A Ce1A O8A P2A 1.8(8) . . . . ?
O19A Ce1A O9A P3A -135.7(5) . . . . ?
O19A Ce1A O17A P4A 27.7(5) . . . . ?
O19A Ce1A O18A P5A -43.9(5) . . . . ?
O19A Ce1A N1A C50A -38(7) . . . . ?
O19A Ce1A N2A C70A 165.4(19) . . . . ?
O19A P6A O15A C39A -45.3(7) . . . . ?
O19A P6A O16A C41A -61.1(7) . . . . ?
N1A Ce1A O7A P1A -140.9(6) . . . . ?
N1A Ce1A O8A P2A 104.0(6) . . . . ?
N1A Ce1A O9A P3A -31.3(7) . . . . ?
N1A Ce1A O17A P4A -71.0(6) . . . . ?
N1A Ce1A O18A P5A -154.9(5) . . . . ?
N1A Ce1A O19A P6A 95.8(6) . . . . ?
N1A Ce1A N2A C70A 63(2) . . . . ?
N2A Ce1A O7A P1A -87.3(6) . . . . ?
N2A Ce1A O8A P2A -172.3(6) . . . . ?
N2A Ce1A O9A P3A 76.6(5) . . . . ?
N2A Ce1A O17A P4A -126.6(5) . . . . ?
N2A Ce1A O18A P5A 119.5(5) . . . . ?
N2A Ce1A O19A P6A 1.2(8) . . . . ?
N2A Ce1A N1A C50A 107(7) . . . . ?
B1A C51A C52A C53A -176.1(9) . . . . ?
B1A C51A C56A C55A 177.1(9) . . . . ?
B1A C57A C58A C59A 177.3(8) . . . . ?
B1A C57A C62A C61A -177.1(9) . . . . ?
B1A C63A C64A C65A -177.8(9) . . . . ?
B1A C63A C68A C67A 178.4(9) . . . . ?
B2A C71A C72A C73A -179.3(8) . . . . ?
B2A C71A C76A C75A 179.3(8) . . . . ?
B2A C77A C78A C79A -175.4(8) . . . . ?
B2A C77A C82A C81A 175.6(8) . . . . ?
B2A C83A C84A C85A -177.5(9) . . . . ?
B2A C83A C88A C87A 178.8(8) . . . . ?
C1A Co1A P1A O1A -97.8(4) . . . . ?
C1A Co1A P1A O2A 11.6(4) . . . . ?
C1A Co1A P1A O7A 137.7(4) . . . . ?
C1A Co1A P2A O3A -28.1(3) . . . . ?
C1A Co1A P2A O4A 84.3(3) . . . . ?
C1A Co1A P2A O8A -150.7(3) . . . . ?
C1A Co1A P3A O5A -74.1(9) . . . . ?
C1A Co1A P3A O6A 34.9(9) . . . . ?
C1A Co1A P3A O9A 162.1(8) . . . . ?
C1A Co1A C2A C3A 118.9(7) . . . . ?
C1A Co1A C3A C2A -37.8(5) . . . . ?
C1A Co1A C3A C4A 81.3(6) . . . . ?
C1A Co1A C4A C3A -81.0(6) . . . . ?
C1A Co1A C4A C5A 37.5(5) . . . . ?
C1A Co1A C5A C4A -119.6(7) . . . . ?
C1A C2A C3A Co1A 58.8(6) . . . . ?
C1A C2A C3A C4A -2.2(9) . . . . ?
C2A Co1A P1A O1A -112.7(4) . . . . ?
C2A Co1A P1A O2A -3.3(5) . . . . ?
C2A Co1A P1A O7A 122.8(5) . . . . ?
C2A Co1A P2A O3A -65.6(3) . . . . ?
C2A Co1A P2A O4A 46.8(3) . . . . ?
C2A Co1A P2A O8A 171.8(4) . . . . ?
C2A Co1A P3A O5A -25.0(4) . . . . ?
C2A Co1A P3A O6A 84.0(4) . . . . ?
C2A Co1A P3A O9A -148.8(4) . . . . ?
C2A Co1A C1A C5A -118.0(7) . . . . ?
C2A Co1A C3A C4A 119.1(7) . . . . ?
C2A Co1A C4A C3A -37.3(5) . . . . ?
C2A Co1A C4A C5A 81.2(6) . . . . ?
C2A Co1A C5A C1A 38.2(5) . . . . ?
C2A Co1A C5A C4A -81.4(6) . . . . ?
C2A C1A C5A Co1A -61.4(6) . . . . ?
C2A C1A C5A C4A -1.1(9) . . . . ?
C2A C3A C4A Co1A 60.9(6) . . . . ?
C2A C3A C4A C5A 1.5(10) . . . . ?
C3A Co1A P1A O1A -43.5(7) . . . . ?
C3A Co1A P1A O2A 65.9(7) . . . . ?
C3A Co1A P1A O7A -167.9(7) . . . . ?
C3A Co1A P2A O3A -98.9(4) . . . . ?
C3A Co1A P2A O4A 13.5(4) . . . . ?
C3A Co1A P2A O8A 138.5(4) . . . . ?
C3A Co1A P3A O5A -49.5(3) . . . . ?
C3A Co1A P3A O6A 59.5(3) . . . . ?
C3A Co1A P3A O9A -173.3(3) . . . . ?
C3A Co1A C1A C2A 37.4(5) . . . . ?
C3A Co1A C1A C5A -80.6(5) . . . . ?
C3A Co1A C2A C1A -118.9(7) . . . . ?
C3A Co1A C4A C5A 118.5(8) . . . . ?
C3A Co1A C5A C1A 81.5(5) . . . . ?
C3A Co1A C5A C4A -38.1(5) . . . . ?
C3A C4A C5A Co1A 59.0(6) . . . . ?
C3A C4A C5A C1A -0.2(9) . . . . ?
C4A Co1A P1A O1A -28.7(4) . . . . ?
C4A Co1A P1A O2A 80.7(4) . . . . ?
C4A Co1A P1A O7A -153.1(4) . . . . ?
C4A Co1A P2A O3A -96.8(6) . . . . ?
C4A Co1A P2A O4A 15.7(7) . . . . ?
C4A Co1A P2A O8A 140.7(6) . . . . ?
C4A Co1A P3A O5A -89.9(3) . . . . ?
C4A Co1A P3A O6A 19.1(4) . . . . ?
C4A Co1A P3A O9A 146.3(3) . . . . ?
C4A Co1A C1A C2A 81.1(6) . . . . ?
C4A Co1A C1A C5A -36.9(5) . . . . ?
C4A Co1A C2A C1A -81.2(6) . . . . ?
C4A Co1A C2A C3A 37.7(5) . . . . ?
C4A Co1A C3A C2A -119.1(7) . . . . ?
C4A Co1A C5A C1A 119.6(7) . . . . ?
C5A Co1A P1A O1A -58.7(4) . . . . ?
C5A Co1A P1A O2A 50.7(4) . . . . ?
C5A Co1A P1A O7A 176.8(4) . . . . ?
C5A Co1A P2A O3A -18.7(5) . . . . ?
C5A Co1A P2A O4A 93.7(5) . . . . ?
C5A Co1A P2A O8A -141.2(5) . . . . ?
C5A Co1A P3A O5A -115.3(4) . . . . ?
C5A Co1A P3A O6A -6.3(4) . . . . ?
C5A Co1A P3A O9A 120.9(4) . . . . ?
C5A Co1A C1A C2A 118.0(7) . . . . ?
C5A Co1A C2A C1A -38.2(5) . . . . ?
C5A Co1A C2A C3A 80.7(5) . . . . ?
C5A Co1A C3A C2A -81.7(5) . . . . ?
C5A Co1A C3A C4A 37.4(5) . . . . ?
C5A Co1A C4A C3A -118.5(8) . . . . ?
C5A C1A C2A Co1A 61.1(6) . . . . ?
C5A C1A C2A C3A 2.0(9) . . . . ?
C6A Co2A P4A O11A -100.5(5) . . . . ?
C6A Co2A P4A O12A 10.1(5) . . . . ?
C6A Co2A P4A O17A 133.7(5) . . . . ?
C6A Co2A P5A O13A -69.1(4) . . . . ?
C6A Co2A P5A O14A 40.3(4) . . . . ?
C6A Co2A P5A O18A 166.8(4) . . . . ?
C6A Co2A P6A O15A -21.5(4) . . . . ?
C6A Co2A P6A O16A 87.9(4) . . . . ?
C6A Co2A P6A O19A -145.4(4) . . . . ?
C6A Co2A C7A C8A 118.4(8) . . . . ?
C6A Co2A C8A C7A -37.6(5) . . . . ?
C6A Co2A C8A C9A 81.3(6) . . . . ?
C6A Co2A C9A C8A -80.8(6) . . . . ?
C6A Co2A C9A C10A 38.7(5) . . . . ?
C6A Co2A C10A C9A -116.8(8) . . . . ?
C6A C7A C8A Co2A 61.1(6) . . . . ?
C6A C7A C8A C9A 1.0(10) . . . . ?
C7A Co2A P4A O11A -24.7(6) . . . . ?
C7A Co2A P4A O12A 85.8(6) . . . . ?
C7A Co2A P4A O17A -150.5(6) . . . . ?
C7A Co2A P5A O13A -99.6(4) . . . . ?
C7A Co2A P5A O14A 9.8(4) . . . . ?
C7A Co2A P5A O18A 136.3(4) . . . . ?
C7A Co2A P6A O15A -48.1(4) . . . . ?
C7A Co2A P6A O16A 61.3(4) . . . . ?
C7A Co2A P6A O19A -172.1(4) . . . . ?
C7A Co2A C6A C10A -119.2(8) . . . . ?
C7A Co2A C8A C9A 118.9(8) . . . . ?
C7A Co2A C9A C8A -37.6(6) . . . . ?
C7A Co2A C9A C10A 81.9(6) . . . . ?
C7A Co2A C10A C6A 37.1(6) . . . . ?
C7A Co2A C10A C9A -79.8(6) . . . . ?
C7A C6A C10A Co2A -59.4(6) . . . . ?
C7A C6A C10A C9A 2.4(10) . . . . ?
C7A C8A C9A Co2A 59.7(6) . . . . ?
C7A C8A C9A C10A 0.5(10) . . . . ?
C8A Co2A P4A O11A -19.9(4) . . . . ?
C8A Co2A P4A O12A 90.6(4) . . . . ?
C8A Co2A P4A O17A -145.8(4) . . . . ?
C8A Co2A P5A O13A -86.3(7) . . . . ?
C8A Co2A P5A O14A 23.1(7) . . . . ?
C8A Co2A P5A O18A 149.6(7) . . . . ?
C8A Co2A P6A O15A -87.5(4) . . . . ?
C8A Co2A P6A O16A 21.9(4) . . . . ?
C8A Co2A P6A O19A 148.6(4) . . . . ?
C8A Co2A C6A C7A 37.7(6) . . . . ?
C8A Co2A C6A C10A -81.5(6) . . . . ?
C8A Co2A C7A C6A -118.4(8) . . . . ?
C8A Co2A C9A C10A 119.4(8) . . . . ?
C8A Co2A C10A C6A 80.2(6) . . . . ?
C8A Co2A C10A C9A -36.6(5) . . . . ?
C8A C9A C10A Co2A 60.1(6) . . . . ?
C8A C9A C10A C6A -1.8(10) . . . . ?
C9A Co2A P4A O11A -52.0(4) . . . . ?
C9A Co2A P4A O12A 58.6(4) . . . . ?
C9A Co2A P4A O17A -177.8(4) . . . . ?
C9A Co2A P5A O13A -15.7(4) . . . . ?
C9A Co2A P5A O14A 93.8(4) . . . . ?
C9A Co2A P5A O18A -139.7(4) . . . . ?
C9A Co2A P6A O15A -107.4(4) . . . . ?
C9A Co2A P6A O16A 1.9(4) . . . . ?
C9A Co2A P6A O19A 128.6(4) . . . . ?
C9A Co2A C6A C7A 80.4(6) . . . . ?
C9A Co2A C6A C10A -38.8(5) . . . . ?
C9A Co2A C7A C6A -81.4(6) . . . . ?
C9A Co2A C7A C8A 37.0(6) . . . . ?
C9A Co2A C8A C7A -118.9(8) . . . . ?
C9A Co2A C10A C6A 116.8(8) . . . . ?
C10A Co2A P4A O11A -90.0(4) . . . . ?
C10A Co2A P4A O12A 20.5(4) . . . . ?
C10A Co2A P4A O17A 144.2(4) . . . . ?
C10A Co2A P5A O13A -30.3(3) . . . . ?
C10A Co2A P5A O14A 79.2(3) . . . . ?
C10A Co2A P5A O18A -154.3(4) . . . . ?
C10A Co2A P6A O15A -50.6(8) . . . . ?
C10A Co2A P6A O16A 58.7(8) . . . . ?
C10A Co2A P6A O19A -174.6(8) . . . . ?
C10A Co2A C6A C7A 119.2(8) . . . . ?
C10A Co2A C7A C6A -37.5(6) . . . . ?
C10A Co2A C7A C8A 80.9(6) . . . . ?
C10A Co2A C8A C7A -81.3(6) . . . . ?
C10A Co2A C8A C9A 37.6(5) . . . . ?
C10A Co2A C9A C8A -119.4(8) . . . . ?
C10A C6A C7A Co2A 59.0(6) . . . . ?
C10A C6A C7A C8A -2.1(10) . . . . ?
C50A B1A C51A C52A -108.2(10) . . . . ?
C50A B1A C51A C56A 73.5(11) . . . . ?
C50A B1A C57A C58A 37.3(11) . . . . ?
C50A B1A C57A C62A -146.4(8) . . . . ?
C50A B1A C63A C64A -155.5(8) . . . . ?
C50A B1A C63A C68A 27.5(11) . . . . ?
C51A B1A C50A N1A 167(100) . . . . ?
C51A B1A C57A C58A -82.8(11) . . . . ?
C51A B1A C57A C62A 93.6(10) . . . . ?
C51A B1A C63A C64A -36.7(12) . . . . ?
C51A B1A C63A C68A 146.4(8) . . . . ?
C51A C52A C53A C54A -1.3(16) . . . . ?
C52A C51A C56A C55A -1.3(15) . . . . ?
C52A C53A C54A C55A -0.9(16) . . . . ?
C53A C54A C55A C56A 2.0(16) . . . . ?
C54A C55A C56A C51A -0.8(16) . . . . ?
C56A C51A C52A C53A 2.3(14) . . . . ?
C57A B1A C50A N1A 46(21) . . . . ?
C57A B1A C51A C52A 11.4(13) . . . . ?
C57A B1A C51A C56A -166.8(9) . . . . ?
C57A B1A C63A C64A 86.2(11) . . . . ?
C57A B1A C63A C68A -90.8(10) . . . . ?
C57A C58A C59A C60A -0.3(15) . . . . ?
C58A C57A C62A C61A -0.5(13) . . . . ?
C58A C59A C60A C61A -0.2(15) . . . . ?
C59A C60A C61A C62A 0.4(15) . . . . ?
C60A C61A C62A C57A 0.0(14) . . . . ?
C62A C57A C58A C59A 0.6(13) . . . . ?
C63A B1A C50A N1A -73(21) . . . . ?
C63A B1A C51A C52A 133.8(9) . . . . ?
C63A B1A C51A C56A -44.4(12) . . . . ?
C63A B1A C57A C58A 155.0(8) . . . . ?
C63A B1A C57A C62A -28.6(12) . . . . ?
C63A C64A C65A C66A -1.0(17) . . . . ?
C64A C63A C68A C67A 1.3(14) . . . . ?
C64A C65A C66A C67A 2.0(16) . . . . ?
C65A C66A C67A C68A -1.4(15) . . . . ?
C66A C67A C68A C63A -0.3(15) . . . . ?
C68A C63A C64A C65A -0.6(15) . . . . ?
C70A B2A C71A C72A -67.5(9) . . . . ?
C70A B2A C71A C76A 113.3(8) . . . . ?
C70A B2A C77A C78A -4.2(11) . . . . ?
C70A B2A C77A C82A -179.2(7) . . . . ?
C70A B2A C83A C84A 169.3(8) . . . . ?
C70A B2A C83A C88A -8.2(11) . . . . ?
C71A B2A C70A N2A -56(100) . . . . ?
C71A B2A C77A C78A 110.8(9) . . . . ?
C71A B2A C77A C82A -64.2(10) . . . . ?
C71A B2A C83A C84A 56.0(10) . . . . ?
C71A B2A C83A C88A -121.6(8) . . . . ?
C71A C72A C73A C74A 0.9(15) . . . . ?
C72A C71A C76A C75A 0.0(12) . . . . ?
C72A C73A C74A C75A -1.8(16) . . . . ?
C73A C74A C75A C76A 1.7(15) . . . . ?
C74A C75A C76A C71A -0.8(14) . . . . ?
C76A C71A C72A C73A -0.1(13) . . . . ?
C77A B2A C70A N2A 64(100) . . . . ?
C77A B2A C71A C72A 175.9(7) . . . . ?
C77A B2A C71A C76A -3.3(11) . . . . ?
C77A B2A C83A C84A -71.6(10) . . . . ?
C77A B2A C83A C88A 110.9(9) . . . . ?
C77A C78A C79A C80A 0.4(13) . . . . ?
C78A C77A C82A C81A 0.2(12) . . . . ?
C78A C79A C80A C81A -0.4(13) . . . . ?
C79A C80A C81A C82A 0.4(14) . . . . ?
C80A C81A C82A C77A -0.3(14) . . . . ?
C82A C77A C78A C79A -0.2(12) . . . . ?
C83A B2A C70A N2A -173(100) . . . . ?
C83A B2A C71A C72A 47.9(9) . . . . ?
C83A B2A C71A C76A -131.3(8) . . . . ?
C83A B2A C77A C78A -123.7(8) . . . . ?
C83A B2A C77A C82A 61.4(10) . . . . ?
C83A C84A C85A C86A -1.9(16) . . . . ?
C84A C83A C88A C87A 1.1(13) . . . . ?
C84A C85A C86A C87A 2.1(15) . . . . ?
C85A C86A C87A C88A -0.8(14) . . . . ?
C86A C87A C88A C83A -0.8(15) . . . . ?
C88A C83A C84A C85A 0.2(13) . . . . ?
C1S C2S O3S C4S -171.1(17) . . . . ?
C1S C2S O3B C4B -176(3) . . . . ?
C2S O3S C4S C5S 167.4(19) . . . . ?
C2S O3B C4B C5B 162(4) . . . . ?
O3S C2S O3B C4B -125(3) . . . . ?
O3B C2S O3S C4S 47(2) . . . . ?
C31B O11 C31 C32 32(3) . . . . ?
####################################################################### 
# 
# 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_ka22cult
_database_code_depnum_ccdc_archive 'CCDC 1452361'
_audit_update_record             
;
2016-10-11 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_audit_creation_date             2014-10-17
_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         
'C36 H70 Ce Co2 N2 O18 P6 S2, 2(C H2 Cl2), C H Cl2'
_chemical_formula_sum            'C39 H75 Ce Cl6 Co2 N2 O18 P6 S2'
_chemical_formula_weight         1580.63
_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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

_space_group_IT_number           62

_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   24.4099(3)
_cell_length_b                   19.09733(18)
_cell_length_c                   13.83242(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6448.18(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12523
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.4200
_cell_measurement_theta_min      4.3050
_exptl_absorpt_coefficient_mu    14.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03919
_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            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1552
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34924
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.30
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9893
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   55.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega -120.00   -9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -77.0000 -180.0000 111

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453 -125.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega  119.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00  112.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00  141.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00  115.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega   54.00  172.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000   30.0000 118

#__ type_ start__ end____ width___ exp.time_
 12 omega   84.00  166.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 13 omega   34.00  115.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  150.0000 81
;
_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      0.0340215000
_diffrn_orient_matrix_UB_12      -0.0171257000
_diffrn_orient_matrix_UB_13      0.0907931000
_diffrn_orient_matrix_UB_21      0.0108692000
_diffrn_orient_matrix_UB_22      -0.0742032000
_diffrn_orient_matrix_UB_23      -0.0393075000
_diffrn_orient_matrix_UB_31      0.0520516000
_diffrn_orient_matrix_UB_32      0.0266288000
_diffrn_orient_matrix_UB_33      -0.0510687000
_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                4407
_reflns_number_total             5878
_reflns_odcompleteness_completeness 99.89
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.129
_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     379
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0543
_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)+(0.0679P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1288
_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     iterative
_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 0.625263(17) 0.7500 0.28795(3) 0.01521(12) Uani 1 2 d S . .
Co1 Co 0.60441(4) 0.52793(5) 0.23990(6) 0.0209(2) Uani 1 1 d . . .
S1 S 0.56158(14) 0.7500 0.65200(19) 0.0547(8) Uani 1 2 d S . .
S2 S 0.83747(10) 0.7500 0.2222(2) 0.0446(6) Uani 1 2 d S . .
P1 P 0.63436(6) 0.60107(7) 0.13340(10) 0.0196(3) Uani 1 1 d . . .
P2 P 0.53798(6) 0.59862(7) 0.27612(11) 0.0197(3) Uani 1 1 d . . .
P3 P 0.65365(6) 0.57238(7) 0.35459(10) 0.0189(3) Uani 1 1 d . . .
O1 O 0.69707(16) 0.5842(2) 0.1116(3) 0.0247(9) Uani 1 1 d . . .
O2 O 0.60791(18) 0.5873(2) 0.0286(3) 0.0272(9) Uani 1 1 d . . .
O3 O 0.49656(17) 0.5962(2) 0.1871(3) 0.0276(9) Uani 1 1 d . . .
O4 O 0.50063(17) 0.5692(2) 0.3620(3) 0.0270(9) Uani 1 1 d . . .
O5 O 0.62489(17) 0.5517(2) 0.4539(3) 0.0247(9) Uani 1 1 d . . .
O6 O 0.71140(16) 0.53416(19) 0.3682(3) 0.0242(9) Uani 1 1 d . . .
O7 O 0.62782(15) 0.67848(18) 0.1548(3) 0.0204(8) Uani 1 1 d . . .
O8 O 0.55193(14) 0.67437(18) 0.2997(3) 0.0187(8) Uani 1 1 d . . .
O9 O 0.66457(16) 0.65088(19) 0.3509(3) 0.0213(8) Uani 1 1 d . . .
N1 N 0.6038(3) 0.7500 0.4653(5) 0.0208(14) Uani 1 2 d S . .
N2 N 0.7242(3) 0.7500 0.2460(5) 0.0257(16) Uani 1 2 d S . .
C1 C 0.5644(3) 0.4527(3) 0.1584(6) 0.0398(17) Uani 1 1 d . . .
H1 H 0.5384 0.4624 0.1090 0.048 Uiso 1 1 calc R . .
C2 C 0.5527(3) 0.4422(3) 0.2585(6) 0.043(2) Uani 1 1 d . . .
H2 H 0.5176 0.4438 0.2883 0.051 Uiso 1 1 calc R . .
C3 C 0.6027(4) 0.4292(3) 0.3043(6) 0.046(2) Uani 1 1 d . . .
H3 H 0.6074 0.4200 0.3712 0.056 Uiso 1 1 calc R . .
C4 C 0.6446(4) 0.4319(3) 0.2360(6) 0.049(2) Uani 1 1 d . . .
H4 H 0.6824 0.4252 0.2488 0.058 Uiso 1 1 calc R . .
C5 C 0.6218(3) 0.4461(3) 0.1462(5) 0.0422(19) Uani 1 1 d . . .
H5 H 0.6413 0.4505 0.0870 0.051 Uiso 1 1 calc R . .
C6 C 0.5856(3) 0.7500 0.5430(7) 0.027(2) Uani 1 2 d S . .
C7 C 0.7714(3) 0.7500 0.2365(6) 0.0197(17) Uani 1 2 d S . .
C11 C 0.7263(2) 0.6307(3) 0.0454(4) 0.0260(13) Uani 1 1 d . . .
H11A H 0.7245 0.6795 0.0695 0.031 Uiso 1 1 calc R . .
H11B H 0.7090 0.6291 -0.0193 0.031 Uiso 1 1 calc R . .
C12 C 0.7850(3) 0.6077(3) 0.0385(6) 0.0373(16) Uani 1 1 d . . .
H12A H 0.8044 0.6377 -0.0077 0.056 Uiso 1 1 calc R . .
H12B H 0.7865 0.5590 0.0164 0.056 Uiso 1 1 calc R . .
H12C H 0.8023 0.6115 0.1021 0.056 Uiso 1 1 calc R . .
C13 C 0.5658(3) 0.6299(4) -0.0135(5) 0.048(2) Uani 1 1 d . . .
H13A H 0.5691 0.6787 0.0101 0.058 Uiso 1 1 calc R . .
H13B H 0.5292 0.6119 0.0050 0.058 Uiso 1 1 calc R . .
C14 C 0.5721(4) 0.6280(7) -0.1195(6) 0.086(4) Uani 1 1 d . . .
H14A H 0.5546 0.6694 -0.1479 0.128 Uiso 1 1 calc R . .
H14B H 0.5547 0.5857 -0.1450 0.128 Uiso 1 1 calc R . .
H14C H 0.6111 0.6278 -0.1360 0.128 Uiso 1 1 calc R . .
C15 C 0.4465(3) 0.6375(4) 0.1919(5) 0.0369(16) Uani 1 1 d . . .
H15A H 0.4546 0.6851 0.2162 0.044 Uiso 1 1 calc R . .
H15B H 0.4199 0.6152 0.2362 0.044 Uiso 1 1 calc R . .
C16 C 0.4230(3) 0.6413(6) 0.0903(6) 0.075(3) Uani 1 1 d . . .
H16A H 0.4477 0.6685 0.0489 0.112 Uiso 1 1 calc R . .
H16B H 0.3870 0.6640 0.0923 0.112 Uiso 1 1 calc R . .
H16C H 0.4192 0.5939 0.0642 0.112 Uiso 1 1 calc R . .
C17 C 0.4967(3) 0.6038(3) 0.4556(5) 0.0288(14) Uani 1 1 d . . .
H17A H 0.5303 0.6314 0.4674 0.035 Uiso 1 1 calc R . .
H17B H 0.4936 0.5682 0.5073 0.035 Uiso 1 1 calc R . .
C18 C 0.4483(3) 0.6508(4) 0.4588(5) 0.0419(18) Uani 1 1 d . . .
H18A H 0.4528 0.6884 0.4111 0.063 Uiso 1 1 calc R . .
H18B H 0.4449 0.6712 0.5235 0.063 Uiso 1 1 calc R . .
H18C H 0.4151 0.6239 0.4438 0.063 Uiso 1 1 calc R . .
C19 C 0.6480(3) 0.5769(3) 0.5442(4) 0.0258(13) Uani 1 1 d . . .
H19A H 0.6475 0.6288 0.5457 0.031 Uiso 1 1 calc R . .
H19B H 0.6865 0.5611 0.5507 0.031 Uiso 1 1 calc R . .
C20 C 0.6137(3) 0.5478(4) 0.6256(5) 0.0462(19) Uani 1 1 d . . .
H20A H 0.5752 0.5603 0.6153 0.069 Uiso 1 1 calc R . .
H20B H 0.6262 0.5675 0.6872 0.069 Uiso 1 1 calc R . .
H20C H 0.6173 0.4967 0.6272 0.069 Uiso 1 1 calc R . .
C21 C 0.7599(3) 0.5556(3) 0.3151(5) 0.0321(15) Uani 1 1 d . . .
H21A H 0.7643 0.6071 0.3186 0.039 Uiso 1 1 calc R . .
H21B H 0.7565 0.5420 0.2463 0.039 Uiso 1 1 calc R . .
C22 C 0.8078(3) 0.5203(5) 0.3595(7) 0.058(2) Uani 1 1 d . . .
H22A H 0.8412 0.5343 0.3254 0.088 Uiso 1 1 calc R . .
H22B H 0.8032 0.4694 0.3547 0.088 Uiso 1 1 calc R . .
H22C H 0.8106 0.5338 0.4277 0.088 Uiso 1 1 calc R . .
C1S C 0.7067(9) 0.7289(8) 0.7324(13) 0.073(6) Uani 0.50 1 d P A -1
H1SA H 0.6693 0.7322 0.7051 0.087 Uiso 0.50 1 calc PR A -1
H1SB H 0.7333 0.7429 0.6819 0.087 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.7128(3) 0.7846(4) 0.8341(5) 0.118(3) Uani 0.50 1 d P A -1
Cl2 Cl 0.7197(2) 0.6450(3) 0.7693(3) 0.0773(14) Uani 0.50 1 d P A -1
C2S C 0.5744(5) 0.2500 0.2688(8) 0.049(3) Uani 1 2 d S . .
H2S H 0.5545 0.2919 0.2919 0.059 Uiso 1 1 d R . .
Cl3 Cl 0.64239(13) 0.2500 0.3189(3) 0.0609(8) Uani 1 2 d S . .
Cl4 Cl 0.57563(16) 0.2500 0.1430(3) 0.0720(9) Uani 1 2 d S . .
C3S C 0.7573(6) 0.7500 0.4827(10) 0.075(4) Uani 1 2 d S . .
H3S H 0.7700 0.7500 0.4147 0.090 Uiso 1 2 d SR . .
Cl5 Cl 0.78223(9) 0.67425(11) 0.5387(2) 0.0703(7) 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 O7 2.293(4) 8_575 ?
Ce1 O7 2.293(4) . ?
Ce1 O8 2.306(3) . ?
Ce1 O8 2.306(3) 8_575 ?
Ce1 O9 2.294(4) 8_575 ?
Ce1 O9 2.294(4) . ?
Ce1 N1 2.509(6) . ?
Ce1 N2 2.484(8) . ?
Co1 P1 2.1577(17) . ?
Co1 P2 2.1685(17) . ?
Co1 P3 2.1638(17) . ?
Co1 C1 2.071(6) . ?
Co1 C2 2.083(6) . ?
Co1 C3 2.085(7) . ?
Co1 C4 2.080(7) . ?
Co1 C5 2.075(6) . ?
S1 C6 1.618(10) . ?
S2 C7 1.624(8) . ?
P1 O1 1.593(4) . ?
P1 O2 1.609(4) . ?
P1 O7 1.516(4) . ?
P2 O3 1.594(4) . ?
P2 O4 1.600(4) . ?
P2 O8 1.522(4) . ?
P3 O5 1.592(4) . ?
P3 O6 1.599(4) . ?
P3 O9 1.523(4) . ?
O1 C11 1.461(7) . ?
O2 C13 1.435(8) . ?
O3 C15 1.457(8) . ?
O4 C17 1.457(7) . ?
O5 C19 1.454(7) . ?
O6 C21 1.452(7) . ?
N1 C6 1.163(11) . ?
N2 C7 1.160(11) . ?
C1 C2 1.429(11) . ?
C1 C5 1.419(10) . ?
C2 C3 1.398(11) . ?
C3 C4 1.392(12) . ?
C4 C5 1.387(11) . ?
C11 C12 1.501(8) . ?
C13 C14 1.475(11) . ?
C15 C16 1.520(10) . ?
C17 C18 1.485(8) . ?
C19 C20 1.511(9) . ?
C21 C22 1.484(9) . ?
C1S Cl1 1.770(18) . ?
C1S Cl2 1.710(17) . ?
C2S Cl3 1.798(13) . ?
C2S Cl4 1.740(11) . ?
C3S Cl5 1.750(7) . ?
C3S Cl5 1.750(7) 8_575 ?

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 O7 73.10(18) . 8_575 ?
O7 Ce1 O8 116.80(14) 8_575 . ?
O7 Ce1 O8 72.82(13) . . ?
O7 Ce1 O8 116.80(14) . 8_575 ?
O7 Ce1 O8 72.82(13) 8_575 8_575 ?
O7 Ce1 O9 78.59(13) 8_575 8_575 ?
O7 Ce1 O9 78.59(13) . . ?
O7 Ce1 O9 141.72(14) 8_575 . ?
O7 Ce1 O9 141.72(14) . 8_575 ?
O7 Ce1 N1 142.27(10) 8_575 . ?
O7 Ce1 N1 142.27(10) . . ?
O7 Ce1 N2 77.64(16) 8_575 . ?
O7 Ce1 N2 77.64(16) . . ?
O8 Ce1 O8 77.57(18) . 8_575 ?
O8 Ce1 N1 76.65(15) . . ?
O8 Ce1 N1 76.65(15) 8_575 . ?
O8 Ce1 N2 140.47(10) 8_575 . ?
O8 Ce1 N2 140.47(9) . . ?
O9 Ce1 O8 144.56(13) 8_575 . ?
O9 Ce1 O8 77.35(13) . . ?
O9 Ce1 O8 77.35(13) 8_575 8_575 ?
O9 Ce1 O8 144.56(13) . 8_575 ?
O9 Ce1 O9 111.20(19) 8_575 . ?
O9 Ce1 N1 73.49(13) . . ?
O9 Ce1 N1 73.49(13) 8_575 . ?
O9 Ce1 N2 71.47(13) . . ?
O9 Ce1 N2 71.47(13) 8_575 . ?
N2 Ce1 N1 115.6(2) . . ?
P1 Co1 P2 90.46(6) . . ?
P1 Co1 P3 93.35(6) . . ?
P3 Co1 P2 90.10(6) . . ?
C1 Co1 P1 103.7(2) . . ?
C1 Co1 P2 101.8(2) . . ?
C1 Co1 P3 159.0(2) . . ?
C1 Co1 C2 40.2(3) . . ?
C1 Co1 C3 66.2(3) . . ?
C1 Co1 C4 66.2(3) . . ?
C1 Co1 C5 40.0(3) . . ?
C2 Co1 P1 143.0(2) . . ?
C2 Co1 P2 90.4(2) . . ?
C2 Co1 P3 123.7(2) . . ?
C2 Co1 C3 39.2(3) . . ?
C3 Co1 P1 152.0(2) . . ?
C3 Co1 P2 116.7(2) . . ?
C3 Co1 P3 93.0(2) . . ?
C4 Co1 P1 113.2(3) . . ?
C4 Co1 P2 155.1(3) . . ?
C4 Co1 P3 95.9(2) . . ?
C4 Co1 C2 66.2(3) . . ?
C4 Co1 C3 39.0(3) . . ?
C5 Co1 P1 89.5(2) . . ?
C5 Co1 P2 140.1(2) . . ?
C5 Co1 P3 129.8(2) . . ?
C5 Co1 C2 67.0(3) . . ?
C5 Co1 C3 65.8(3) . . ?
C5 Co1 C4 39.0(3) . . ?
O1 P1 Co1 108.91(16) . . ?
O1 P1 O2 100.5(2) . . ?
O2 P1 Co1 111.91(17) . . ?
O7 P1 Co1 117.51(17) . . ?
O7 P1 O1 109.6(2) . . ?
O7 P1 O2 107.1(2) . . ?
O3 P2 Co1 106.10(17) . . ?
O3 P2 O4 101.7(2) . . ?
O4 P2 Co1 112.27(17) . . ?
O8 P2 Co1 118.30(16) . . ?
O8 P2 O3 109.6(2) . . ?
O8 P2 O4 107.6(2) . . ?
O5 P3 Co1 106.85(16) . . ?
O5 P3 O6 100.0(2) . . ?
O6 P3 Co1 113.41(17) . . ?
O9 P3 Co1 117.31(17) . . ?
O9 P3 O5 110.5(2) . . ?
O9 P3 O6 107.4(2) . . ?
C11 O1 P1 117.7(4) . . ?
C13 O2 P1 124.0(4) . . ?
C15 O3 P2 118.7(4) . . ?
C17 O4 P2 122.5(4) . . ?
C19 O5 P3 119.2(4) . . ?
C21 O6 P3 122.0(4) . . ?
P1 O7 Ce1 137.8(2) . . ?
P2 O8 Ce1 139.0(2) . . ?
P3 O9 Ce1 138.7(2) . . ?
C6 N1 Ce1 169.5(7) . . ?
C7 N2 Ce1 173.0(7) . . ?
C2 C1 Co1 70.3(4) . . ?
C5 C1 Co1 70.1(4) . . ?
C5 C1 C2 107.4(7) . . ?
C1 C2 Co1 69.4(4) . . ?
C3 C2 Co1 70.5(4) . . ?
C3 C2 C1 106.8(7) . . ?
C2 C3 Co1 70.3(4) . . ?
C4 C3 Co1 70.3(4) . . ?
C4 C3 C2 109.1(7) . . ?
C3 C4 Co1 70.7(4) . . ?
C5 C4 Co1 70.3(4) . . ?
C5 C4 C3 108.7(8) . . ?
C1 C5 Co1 69.9(4) . . ?
C4 C5 Co1 70.7(4) . . ?
C4 C5 C1 107.9(7) . . ?
N1 C6 S1 178.7(8) . . ?
N2 C7 S2 179.5(8) . . ?
O1 C11 C12 109.2(5) . . ?
O2 C13 C14 108.3(7) . . ?
O3 C15 C16 107.4(6) . . ?
O4 C17 C18 110.7(5) . . ?
O5 C19 C20 107.6(5) . . ?
O6 C21 C22 107.7(5) . . ?
Cl2 C1S Cl1 108.1(11) . . ?
Cl4 C2S Cl3 111.7(6) . . ?
Cl5 C3S Cl5 111.5(7) 8_575 . ?

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 N1 C6 S1 180.00(4) . . . . ?
Ce1 N2 C7 S2 180.00(12) . . . . ?
Co1 P1 O1 C11 -176.3(4) . . . . ?
Co1 P1 O2 C13 104.5(5) . . . . ?
Co1 P1 O7 Ce1 30.4(4) . . . . ?
Co1 P2 O3 C15 178.3(4) . . . . ?
Co1 P2 O4 C17 115.3(4) . . . . ?
Co1 P2 O8 Ce1 12.6(4) . . . . ?
Co1 P3 O5 C19 -177.7(4) . . . . ?
Co1 P3 O6 C21 88.7(5) . . . . ?
Co1 P3 O9 Ce1 24.9(4) . . . . ?
Co1 C1 C2 C3 -60.9(4) . . . . ?
Co1 C1 C5 C4 60.8(5) . . . . ?
Co1 C2 C3 C4 -59.8(5) . . . . ?
Co1 C3 C4 C5 -60.3(5) . . . . ?
Co1 C4 C5 C1 -60.2(4) . . . . ?
P1 Co1 P2 O3 72.07(18) . . . . ?
P1 Co1 P2 O4 -177.73(18) . . . . ?
P1 Co1 P2 O8 -51.45(19) . . . . ?
P1 Co1 P3 O5 157.41(17) . . . . ?
P1 Co1 P3 O6 -93.39(18) . . . . ?
P1 Co1 P3 O9 32.79(19) . . . . ?
P1 Co1 C1 C2 -169.8(4) . . . . ?
P1 Co1 C1 C5 72.3(4) . . . . ?
P1 Co1 C2 C1 16.6(7) . . . . ?
P1 Co1 C2 C3 134.0(4) . . . . ?
P1 Co1 C3 C2 -112.6(6) . . . . ?
P1 Co1 C3 C4 7.3(8) . . . . ?
P1 Co1 C4 C3 -176.3(4) . . . . ?
P1 Co1 C4 C5 -57.2(5) . . . . ?
P1 Co1 C5 C1 -112.2(4) . . . . ?
P1 Co1 C5 C4 129.4(5) . . . . ?
P1 O1 C11 C12 177.4(4) . . . . ?
P1 O2 C13 C14 150.1(6) . . . . ?
P2 Co1 P1 O1 159.39(17) . . . . ?
P2 Co1 P1 O2 -90.45(18) . . . . ?
P2 Co1 P1 O7 34.07(19) . . . . ?
P2 Co1 P3 O5 66.94(17) . . . . ?
P2 Co1 P3 O6 176.14(17) . . . . ?
P2 Co1 P3 O9 -57.68(19) . . . . ?
P2 Co1 C1 C2 -76.4(5) . . . . ?
P2 Co1 C1 C5 165.7(4) . . . . ?
P2 Co1 C2 C1 107.9(4) . . . . ?
P2 Co1 C2 C3 -134.6(4) . . . . ?
P2 Co1 C3 C2 52.8(5) . . . . ?
P2 Co1 C3 C4 172.7(4) . . . . ?
P2 Co1 C4 C3 -15.7(9) . . . . ?
P2 Co1 C4 C5 103.5(7) . . . . ?
P2 Co1 C5 C1 -22.1(6) . . . . ?
P2 Co1 C5 C4 -140.4(4) . . . . ?
P2 O3 C15 C16 165.1(6) . . . . ?
P2 O4 C17 C18 95.3(6) . . . . ?
P3 Co1 P1 O1 69.26(18) . . . . ?
P3 Co1 P1 O2 179.42(18) . . . . ?
P3 Co1 P1 O7 -56.1(2) . . . . ?
P3 Co1 P2 O3 165.42(18) . . . . ?
P3 Co1 P2 O4 -84.38(18) . . . . ?
P3 Co1 P2 O8 41.90(19) . . . . ?
P3 Co1 C1 C2 46.9(8) . . . . ?
P3 Co1 C1 C5 -71.0(8) . . . . ?
P3 Co1 C2 C1 -161.7(4) . . . . ?
P3 Co1 C2 C3 -44.2(5) . . . . ?
P3 Co1 C3 C2 144.5(4) . . . . ?
P3 Co1 C3 C4 -95.7(5) . . . . ?
P3 Co1 C4 C3 87.5(5) . . . . ?
P3 Co1 C4 C5 -153.4(4) . . . . ?
P3 Co1 C5 C1 153.8(4) . . . . ?
P3 Co1 C5 C4 35.5(6) . . . . ?
P3 O5 C19 C20 -178.4(4) . . . . ?
P3 O6 C21 C22 168.1(5) . . . . ?
O1 P1 O2 C13 -140.0(6) . . . . ?
O1 P1 O7 Ce1 -94.6(3) . . . . ?
O2 P1 O1 C11 66.1(4) . . . . ?
O2 P1 O7 Ce1 157.3(3) . . . . ?
O3 P2 O4 C17 -131.7(5) . . . . ?
O3 P2 O8 Ce1 -109.2(3) . . . . ?
O4 P2 O3 C15 60.8(5) . . . . ?
O4 P2 O8 Ce1 141.1(3) . . . . ?
O5 P3 O6 C21 -157.9(5) . . . . ?
O5 P3 O9 Ce1 -97.9(4) . . . . ?
O6 P3 O5 C19 64.0(4) . . . . ?
O6 P3 O9 Ce1 154.0(3) . . . . ?
O7 Ce1 O7 P1 171.6(3) 8_575 . . . ?
O7 Ce1 O8 P2 35.7(3) . . . . ?
O7 Ce1 O8 P2 95.9(4) 8_575 . . . ?
O7 Ce1 O9 P3 -51.1(4) . . . . ?
O7 Ce1 O9 P3 -93.9(4) 8_575 . . . ?
O7 Ce1 N1 C6 76.7(3) 8_575 . . . ?
O7 Ce1 N1 C6 -76.7(3) . . . . ?
O7 Ce1 N2 C7 -142.43(10) . . . . ?
O7 Ce1 N2 C7 142.43(10) 8_575 . . . ?
O7 P1 O1 C11 -46.4(5) . . . . ?
O7 P1 O2 C13 -25.6(6) . . . . ?
O8 Ce1 O7 P1 -62.5(3) . . . . ?
O8 Ce1 O7 P1 -128.4(3) 8_575 . . . ?
O8 Ce1 O8 P2 159.1(3) 8_575 . . . ?
O8 Ce1 O9 P3 23.6(3) . . . . ?
O8 Ce1 O9 P3 69.5(4) 8_575 . . . ?
O8 Ce1 N1 C6 40.08(10) 8_575 . . . ?
O8 Ce1 N1 C6 -40.08(10) . . . . ?
O8 Ce1 N2 C7 100.2(3) 8_575 . . . ?
O8 Ce1 N2 C7 -100.2(3) . . . . ?
O8 P2 O3 C15 -52.9(5) . . . . ?
O8 P2 O4 C17 -16.5(5) . . . . ?
O9 Ce1 O7 P1 127.5(3) 8_575 . . . ?
O9 Ce1 O7 P1 17.6(3) . . . . ?
O9 Ce1 O8 P2 -46.1(3) . . . . ?
O9 Ce1 O8 P2 -155.0(3) 8_575 . . . ?
O9 Ce1 O9 P3 167.6(2) 8_575 . . . ?
O9 Ce1 N1 C6 120.61(10) 8_575 . . . ?
O9 Ce1 N1 C6 -120.61(11) . . . . ?
O9 Ce1 N2 C7 60.49(11) 8_575 . . . ?
O9 Ce1 N2 C7 -60.49(11) . . . . ?
O9 P3 O5 C19 -49.0(5) . . . . ?
O9 P3 O6 C21 -42.6(5) . . . . ?
N1 Ce1 O7 P1 -25.1(5) . . . . ?
N1 Ce1 O8 P2 -121.9(4) . . . . ?
N1 Ce1 O9 P3 103.2(4) . . . . ?
N1 Ce1 N2 C7 0.000(4) . . . . ?
N2 Ce1 O7 P1 90.9(3) . . . . ?
N2 Ce1 O8 P2 -7.7(5) . . . . ?
N2 Ce1 O9 P3 -131.8(4) . . . . ?
N2 Ce1 N1 C6 180.000(6) . . . . ?
C1 Co1 P1 O1 -98.3(3) . . . . ?
C1 Co1 P1 O2 11.8(3) . . . . ?
C1 Co1 P1 O7 136.3(3) . . . . ?
C1 Co1 P2 O3 -32.0(3) . . . . ?
C1 Co1 P2 O4 78.2(3) . . . . ?
C1 Co1 P2 O8 -155.6(3) . . . . ?
C1 Co1 P3 O5 -58.2(6) . . . . ?
C1 Co1 P3 O6 51.0(6) . . . . ?
C1 Co1 P3 O9 177.2(6) . . . . ?
C1 Co1 C2 C3 117.4(6) . . . . ?
C1 Co1 C3 C2 -38.8(4) . . . . ?
C1 Co1 C3 C4 81.1(5) . . . . ?
C1 Co1 C4 C3 -81.0(5) . . . . ?
C1 Co1 C4 C5 38.2(4) . . . . ?
C1 Co1 C5 C4 -118.3(6) . . . . ?
C1 C2 C3 Co1 60.2(4) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C2 Co1 P1 O1 -109.3(4) . . . . ?
C2 Co1 P1 O2 0.9(4) . . . . ?
C2 Co1 P1 O7 125.4(4) . . . . ?
C2 Co1 P2 O3 -70.9(3) . . . . ?
C2 Co1 P2 O4 39.3(3) . . . . ?
C2 Co1 P2 O8 165.6(3) . . . . ?
C2 Co1 P3 O5 -23.6(3) . . . . ?
C2 Co1 P3 O6 85.6(3) . . . . ?
C2 Co1 P3 O9 -148.3(3) . . . . ?
C2 Co1 C1 C5 -117.9(7) . . . . ?
C2 Co1 C3 C4 119.9(7) . . . . ?
C2 Co1 C4 C3 -36.8(5) . . . . ?
C2 Co1 C4 C5 82.3(5) . . . . ?
C2 Co1 C5 C1 38.3(5) . . . . ?
C2 Co1 C5 C4 -80.0(5) . . . . ?
C2 C1 C5 Co1 -60.7(4) . . . . ?
C2 C1 C5 C4 0.0(7) . . . . ?
C2 C3 C4 Co1 59.8(5) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 Co1 P1 O1 -33.6(5) . . . . ?
C3 Co1 P1 O2 76.6(5) . . . . ?
C3 Co1 P1 O7 -158.9(5) . . . . ?
C3 Co1 P2 O3 -101.2(3) . . . . ?
C3 Co1 P2 O4 9.0(3) . . . . ?
C3 Co1 P2 O8 135.3(3) . . . . ?
C3 Co1 P3 O5 -49.8(3) . . . . ?
C3 Co1 P3 O6 59.4(3) . . . . ?
C3 Co1 P3 O9 -174.5(3) . . . . ?
C3 Co1 C1 C2 37.8(5) . . . . ?
C3 Co1 C1 C5 -80.1(5) . . . . ?
C3 Co1 C2 C1 -117.4(6) . . . . ?
C3 Co1 C4 C5 119.1(7) . . . . ?
C3 Co1 C5 C1 81.2(5) . . . . ?
C3 Co1 C5 C4 -37.1(5) . . . . ?
C3 C4 C5 Co1 60.5(4) . . . . ?
C3 C4 C5 C1 0.3(7) . . . . ?
C4 Co1 P1 O1 -28.6(3) . . . . ?
C4 Co1 P1 O2 81.5(3) . . . . ?
C4 Co1 P1 O7 -153.9(3) . . . . ?
C4 Co1 P2 O3 -90.2(6) . . . . ?
C4 Co1 P2 O4 20.0(6) . . . . ?
C4 Co1 P2 O8 146.3(6) . . . . ?
C4 Co1 P3 O5 -88.9(3) . . . . ?
C4 Co1 P3 O6 20.3(3) . . . . ?
C4 Co1 P3 O9 146.5(3) . . . . ?
C4 Co1 C1 C2 80.6(5) . . . . ?
C4 Co1 C1 C5 -37.2(4) . . . . ?
C4 Co1 C2 C1 -80.8(5) . . . . ?
C4 Co1 C2 C3 36.7(5) . . . . ?
C4 Co1 C3 C2 -119.9(7) . . . . ?
C4 Co1 C5 C1 118.3(6) . . . . ?
C5 Co1 P1 O1 -60.6(3) . . . . ?
C5 Co1 P1 O2 49.6(3) . . . . ?
C5 Co1 P1 O7 174.1(3) . . . . ?
C5 Co1 P2 O3 -17.7(4) . . . . ?
C5 Co1 P2 O4 92.5(4) . . . . ?
C5 Co1 P2 O8 -141.3(3) . . . . ?
C5 Co1 P3 O5 -110.4(3) . . . . ?
C5 Co1 P3 O6 -1.2(3) . . . . ?
C5 Co1 P3 O9 125.0(3) . . . . ?
C5 Co1 C1 C2 117.9(7) . . . . ?
C5 Co1 C2 C1 -38.1(5) . . . . ?
C5 Co1 C2 C3 79.3(5) . . . . ?
C5 Co1 C3 C2 -82.8(5) . . . . ?
C5 Co1 C3 C4 37.1(5) . . . . ?
C5 Co1 C4 C3 -119.1(7) . . . . ?
C5 C1 C2 Co1 60.6(4) . . . . ?
C5 C1 C2 C3 -0.3(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_ka35molt
_database_code_depnum_ccdc_archive 'CCDC 1483453'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_audit_creation_date             2016-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 Ce4 Co4 N18 O39 P12, 0.5(C6 H14)'
_chemical_formula_sum            'C71 H147 Ce4 Co4 N18 O39 P12'
_chemical_formula_weight         3044.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce4 O3 N18 Co4 Cp4 Et24 P12 O36 '
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   23.9797(3)
_cell_length_b                   20.7737(2)
_cell_length_c                   24.0697(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11990.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20847
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      28.9000
_cell_measurement_theta_min      3.6150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63226
_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    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6124
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67634
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.177
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   54.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9324  -57.0000  -30.0000 214

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   60.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9324  -99.0000  120.0000 160

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   99.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9324   77.0000 -120.0000 222
;
_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      0.0183839000
_diffrn_orient_matrix_UB_12      0.0215052000
_diffrn_orient_matrix_UB_13      -0.0137035000
_diffrn_orient_matrix_UB_21      -0.0155422000
_diffrn_orient_matrix_UB_22      0.0265141000
_diffrn_orient_matrix_UB_23      0.0102599000
_diffrn_orient_matrix_UB_31      0.0171859000
_diffrn_orient_matrix_UB_32      0.0009539000
_diffrn_orient_matrix_UB_33      0.0239787000
_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                9152
_reflns_number_total             11701
_reflns_odcompleteness_completeness 99.68
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.135
_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     663
_refine_ls_number_reflns         11701
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²+35.9092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C17 = C18A-C17A
 1.52 with sigma of 0.02
 C18A-C17A = C18-C17
 1.52 with sigma of 0.02
 C16-C15 = C16A-C15A
 1.52 with sigma of 0.02
 C14A-C13A = C14-C13
 1.52 with sigma of 0.02
 C20A-C19A
 1.52 with sigma of 0.02
 C20A-C19A
 1.52 with sigma of 0.02
 C22-C21 = C22A-C21A
 1.52 with sigma of 0.02
 C12-C11A = C12A-C11A
 1.52 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 O5A-C19A \\sim O5-C19
 with sigma of 0.02
 C20A-C19A \\sim C20-C19
 with sigma of 0.02
 N2A-N1 \\sim N2-N1
 with sigma of 0.02
 N3A-N2A \\sim N3-N2
 with sigma of 0.02
 C22A-C21A \\sim C22-C21 \\sim C22B-C21A
 with sigma of 0.02
 C12A-C11A \\sim C12B-C11A
 with sigma of 0.02
 C32A-C31A \\sim C32-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of
0.003
4. Others
 Fixed Sof: N2(0.9) N2A(0.1) N3A(0.2) N3(0.8) N5A(0.4) N5(0.6) N6A(0.6)
 N6(0.4) N9(0.6) N9A(0.4) O1(0.6) O1A(0.4) O2(0.5) O2A(0.5) O3(0.55) O3A(0.45)
 O4(0.7) O4A(0.3) O5(0.7) O5A(0.3) O6(0.7) O6A(0.3) O13A(0.75) O13(0.25)
 O14A(0.4) O14(0.6) O15A(0.5) O15(0.5) O16A(0.5) O16(0.5) C11(0.5) C11A(0.5)
 C12(0.32) C12A(0.35) C12B(0.33) C13(0.3) C13A(0.7) C14(0.3) C14A(0.7) C15(0.4)
 C15A(0.6) C16(0.4) C16A(0.6) C17(0.7) C17A(0.3) C18A(0.3) C18(0.7) C19A(0.4)
 C19(0.6) C20A(0.4) C20(0.6) C21(0.5) C21A(0.5) C22(0.25) C22A(0.4) C22B(0.35)
 C31(0.66667) C31A(0.33333) C32(0.66667) C32A(0.18333) C32B(0.15) C33(0.75)
 C33A(0.25) C34(0.75) C34A(0.25) C35A(0.4) C35(0.6) C36A(0.4) C36(0.6) C37(0.7)
 C37A(0.3) C38(0.6) C38A(0.25) C38B(0.15) C39(0.45) C39B(0.12) C39A(0.43)
 C40(0.66667) C40A(0.33333) C41A(0.3) C41(0.7) C42(0.7) C42A(0.3) C1S(0.5)
 H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5)
 H3SC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
5.b Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.57109(2) 0.88123(2) 0.71868(2) 0.02205(9) Uani 1 1 d . . . . .
Ce2 Ce 0.48356(2) 0.75297(2) 0.67367(2) 0.02685(10) Uani 1 1 d . . . . .
Co1 Co 0.72179(3) 0.98615(4) 0.67082(4) 0.0422(2) Uani 1 1 d . . . . .
Co2 Co 0.43080(3) 0.64173(4) 0.52693(3) 0.02994(18) Uani 1 1 d . . . . .
P1 P 0.64230(7) 0.99548(8) 0.62930(6) 0.0380(4) Uani 1 1 d . . . . .
P2 P 0.68155(7) 0.99720(9) 0.75045(7) 0.0431(4) Uani 1 1 d . . . . .
P3 P 0.71413(7) 0.88236(9) 0.67361(8) 0.0458(4) Uani 1 1 d . . . . .
P4 P 0.50891(6) 0.62864(6) 0.57121(6) 0.0277(3) Uani 1 1 d . . . . .
P5 P 0.43819(6) 0.74586(7) 0.53124(6) 0.0321(3) Uani 1 1 d . . . . .
P6 P 0.38726(6) 0.63939(7) 0.60533(7) 0.0344(3) Uani 1 1 d . . . . .
N1 N 0.48139(19) 0.9351(2) 0.6977(2) 0.0334(10) Uani 1 1 d D . . . .
N2 N 0.4614(3) 0.9442(3) 0.6527(3) 0.0429(16) Uiso 0.9 1 d D . . A 1
N2A N 0.467(2) 0.969(2) 0.6592(16) 0.036(13) Uiso 0.1 1 d D . . A 2
N3A N 0.4398(12) 0.9805(17) 0.6196(11) 0.051(8) Uiso 0.2 1 d D . . A 2
N3 N 0.4416(4) 0.9499(5) 0.6088(4) 0.066(2) Uiso 0.8 1 d D . . A 1
N4 N 0.5539(2) 0.7000(2) 0.7340(2) 0.0379(11) Uani 1 1 d . . . . .
N5A N 0.5975(7) 0.6870(8) 0.7207(7) 0.022(4) Uiso 0.4 1 d . . . B 2
N5 N 0.6054(6) 0.6905(7) 0.7301(6) 0.041(4) Uiso 0.6 1 d . . . B 1
N6A N 0.6448(7) 0.6744(8) 0.7130(7) 0.067(5) Uiso 0.6 1 d . . . B 2
N6 N 0.6532(8) 0.6792(9) 0.7247(8) 0.036(5) Uiso 0.4 1 d . . . B 1
N7 N 0.40147(18) 0.8173(2) 0.69938(19) 0.0313(10) Uani 1 1 d . . . . .
N8 N 0.3574(3) 0.8209(3) 0.6752(3) 0.0569(16) Uani 1 1 d . . . . .
N9 N 0.3192(7) 0.8340(8) 0.6444(7) 0.088(5) Uiso 0.6 1 d . . . C 1
N9A N 0.3122(7) 0.8159(9) 0.6579(7) 0.048(4) Uiso 0.4 1 d . . . C 2
O1 O 0.6560(3) 0.9744(4) 0.5648(3) 0.0417(19) Uiso 0.6 1 d . . . D 1
O1A O 0.6438(5) 0.9999(7) 0.5656(5) 0.048(3) Uiso 0.4 1 d . . . D 2
O2 O 0.6243(4) 1.0717(5) 0.6419(4) 0.040(2) Uiso 0.5 1 d . . . D 1
O2A O 0.6246(4) 1.0656(5) 0.6188(5) 0.048(3) Uiso 0.5 1 d . . . D 2
O3 O 0.6707(4) 1.0680(4) 0.7662(4) 0.043(2) Uiso 0.55 1 d . . . E 1
O3A O 0.6554(5) 1.0761(6) 0.7502(6) 0.057(3) Uiso 0.45 1 d . . . E 2
O4 O 0.7243(3) 0.9945(4) 0.7997(3) 0.0492(18) Uiso 0.7 1 d . . . E 1
O4A O 0.7321(6) 0.9672(9) 0.7978(6) 0.042(4) Uiso 0.3 1 d . . . E 2
O5 O 0.7652(3) 0.8555(4) 0.7134(4) 0.057(2) Uiso 0.7 1 d D . . F 1
O5A O 0.7671(7) 0.8498(8) 0.6875(8) 0.052(4) Uiso 0.3 1 d D . . F 2
O6 O 0.7296(3) 0.8488(4) 0.6174(3) 0.0500(18) Uiso 0.7 1 d . . . F 1
O6A O 0.7116(8) 0.8626(9) 0.6030(7) 0.052(4) Uiso 0.3 1 d . . . F 2
O7 O 0.63052(17) 0.9576(2) 0.76301(17) 0.0407(10) Uani 1 1 d . . . . .
O8 O 0.66170(16) 0.85192(19) 0.6956(2) 0.0432(10) Uani 1 1 d . . . . .
O9 O 0.59336(16) 0.95558(19) 0.64825(16) 0.0365(9) Uani 1 1 d . . . . .
O10 O 0.5000 0.8177(2) 0.7500 0.0202(10) Uani 1 2 d S T P . .
O11 O 0.50966(16) 0.56074(18) 0.60399(17) 0.0363(9) Uani 1 1 d . . . . .
O12 O 0.55755(16) 0.61781(19) 0.52642(16) 0.0360(9) Uani 1 1 d . . . . .
O13A O 0.4832(3) 0.7713(3) 0.4897(3) 0.0380(17) Uiso 0.75 1 d . . . G 1
O13 O 0.4983(8) 0.7570(9) 0.4939(7) 0.029(4) Uiso 0.25 1 d . . . G 2
O14A O 0.3951(5) 0.7813(6) 0.4923(5) 0.042(3) Uiso 0.4 1 d . . . G 2
O14 O 0.3801(3) 0.7731(3) 0.5064(3) 0.0283(16) Uiso 0.6 1 d . . . G 1
O15A O 0.3260(5) 0.6590(6) 0.6008(5) 0.040(3) Uiso 0.5 1 d . . . H 2
O15 O 0.3265(5) 0.6728(6) 0.5895(5) 0.042(3) Uiso 0.5 1 d . . . H 1
O16A O 0.3812(4) 0.5614(5) 0.6235(4) 0.029(3) Uiso 0.5 1 d . . . H 1
O16 O 0.3698(5) 0.5708(6) 0.6188(5) 0.039(3) Uiso 0.5 1 d . . . H 2
O17 O 0.52766(15) 0.68029(17) 0.61116(16) 0.0322(8) Uani 1 1 d . . . . .
O18 O 0.44567(16) 0.77838(17) 0.58702(16) 0.0333(9) Uani 1 1 d . . . . .
O19 O 0.41350(17) 0.67177(18) 0.65480(17) 0.0367(9) Uani 1 1 d . . . . .
O20 O 0.54723(15) 0.81749(17) 0.65436(15) 0.0290(8) Uani 1 1 d . . . . .
C1 C 0.7566(3) 1.0718(4) 0.6413(4) 0.075(2) Uani 1 1 d . U . . .
C2 C 0.7796(3) 1.0572(5) 0.6934(4) 0.075(2) Uani 1 1 d . U . . .
C3 C 0.8061(3) 0.9982(4) 0.6933(4) 0.065(2) Uani 1 1 d . U . . .
C4 C 0.8016(3) 0.9732(4) 0.6377(3) 0.060(2) Uani 1 1 d . U . . .
C5 C 0.7712(3) 1.0159(5) 0.6052(4) 0.073(2) Uani 1 1 d . U . . .
C6 C 0.3746(3) 0.5741(3) 0.4956(3) 0.0465(16) Uani 1 1 d . . . . .
C7 C 0.4303(3) 0.5527(3) 0.4874(3) 0.0426(15) Uani 1 1 d . . . . .
C8 C 0.4580(3) 0.5992(3) 0.4526(3) 0.0449(15) Uani 1 1 d . . . . .
C9 C 0.4198(3) 0.6486(3) 0.4410(3) 0.0480(16) Uani 1 1 d . . . . .
C10 C 0.3681(3) 0.6337(3) 0.4676(3) 0.0481(17) Uani 1 1 d . . . . .
C11 C 0.6174(10) 0.9553(12) 0.5308(10) 0.079(7) Uiso 0.5 1 d . . . D 1
C11A C 0.6050(8) 0.9719(11) 0.5253(8) 0.067(6) Uiso 0.5 1 d D . . D 2
C12 C 0.5438(10) 0.9851(17) 0.5187(14) 0.095(10) Uiso 0.32 1 d D . . D 1
C12A C 0.6433(15) 0.9574(19) 0.4756(12) 0.096(12) Uiso 0.35 1 d D . . D 2
C12B C 0.6249(16) 0.9454(18) 0.4701(11) 0.087(12) Uiso 0.33 1 d D . . D 2
C13 C 0.5822(17) 1.0905(15) 0.6495(17) 0.084(10) Uiso 0.3 1 d D . . D 1
C13A C 0.5672(5) 1.0918(5) 0.6263(5) 0.054(3) Uiso 0.7 1 d D . . D 2
C14 C 0.5853(17) 1.1639(15) 0.6502(18) 0.094(11) Uiso 0.3 1 d D . . D 1
C14A C 0.5633(6) 1.1628(6) 0.6325(6) 0.070(4) Uiso 0.7 1 d D . . D 2
C15 C 0.6275(9) 1.0947(12) 0.8026(11) 0.074(6) Uiso 0.4 1 d D . . E 1
C15A C 0.6105(7) 1.0983(8) 0.7684(6) 0.072(4) Uiso 0.6 1 d D . . E 2
C16 C 0.5662(9) 1.1044(14) 0.7872(11) 0.089(7) Uiso 0.4 1 d D . . E 1
C16A C 0.5912(6) 1.1026(7) 0.8263(5) 0.063(3) Uiso 0.6 1 d D . . E 2
C17 C 0.7054(5) 0.9880(7) 0.8570(6) 0.072(4) Uiso 0.7 1 d D . . E 1
C17A C 0.7177(13) 0.9608(14) 0.8534(11) 0.066(8) Uiso 0.3 1 d D . . E 2
C18A C 0.7260(11) 1.0124(12) 0.8984(10) 0.062(7) Uiso 0.3 1 d D . . E 2
C18 C 0.7538(5) 0.9695(7) 0.8945(6) 0.085(4) Uiso 0.7 1 d D . . E 1
C19A C 0.7698(12) 0.7985(13) 0.7366(10) 0.084(9) Uiso 0.4 1 d D . . F 2
C19 C 0.7633(8) 0.7802(9) 0.7227(9) 0.091(7) Uiso 0.6 1 d D . . F 1
C20A C 0.8004(16) 0.7439(16) 0.7064(16) 0.109(12) Uiso 0.4 1 d D . . F 2
C20 C 0.8130(11) 0.7558(13) 0.6874(12) 0.124(10) Uiso 0.6 1 d D . . F 1
C21 C 0.6899(9) 0.7992(12) 0.5949(9) 0.076(6) Uiso 0.5 1 d D . . F 1
C21A C 0.6867(7) 0.8201(8) 0.5789(7) 0.057(4) Uiso 0.5 1 d D . . F 2
C22 C 0.7224(15) 0.7656(19) 0.5504(15) 0.081(10) Uiso 0.25 1 d D . . F 1
C22A C 0.7065(12) 0.7959(15) 0.5236(10) 0.104(9) Uiso 0.4 1 d D . . F 2
C22B C 0.6884(14) 0.7491(11) 0.5895(14) 0.093(9) Uiso 0.35 1 d D . . F 2
C31 C 0.5407(5) 0.5575(6) 0.6600(6) 0.061(3) Uiso 0.6667 1 d D . . I 1
C31A C 0.5581(9) 0.5442(10) 0.6350(9) 0.048(5) Uiso 0.3333 1 d D . . I 2
C32 C 0.5423(6) 0.4877(6) 0.6761(5) 0.049(4) Uiso 0.6667 1 d D . . I 1
C32A C 0.5447(15) 0.5276(19) 0.6940(11) 0.047(8) Uiso 0.1833 1 d D . . I 2
C32B C 0.558(2) 0.495(3) 0.669(2) 0.040(13) Uiso 0.15 1 d . . . I 1
C33 C 0.6139(4) 0.6081(5) 0.5439(4) 0.050(2) Uiso 0.75 1 d D . . J 1
C33A C 0.5994(12) 0.6618(15) 0.5133(13) 0.061(8) Uiso 0.25 1 d D . . J 2
C34 C 0.6504(4) 0.6070(6) 0.4925(4) 0.050(3) Uiso 0.75 1 d D . . J 1
C34A C 0.6487(10) 0.6280(14) 0.4854(11) 0.033(7) Uiso 0.25 1 d D . . J 2
C35A C 0.5216(8) 0.8251(10) 0.5008(8) 0.051(4) Uiso 0.4 1 d . . . G 1
C35 C 0.5370(7) 0.7977(8) 0.5082(6) 0.069(4) Uiso 0.6 1 d . . . G 2
C36A C 0.5619(10) 0.8302(13) 0.4468(11) 0.083(7) Uiso 0.4 1 d . . . G 1
C36 C 0.5785(8) 0.7891(10) 0.4638(8) 0.097(5) Uiso 0.6 1 d . . . G 2
C37 C 0.3699(4) 0.8428(5) 0.5117(4) 0.045(2) Uiso 0.7 1 d . . . G 1
C37A C 0.3430(14) 0.8041(16) 0.5193(14) 0.081(9) Uiso 0.3 1 d . . . G 2
C38 C 0.3128(7) 0.8536(8) 0.4862(8) 0.062(5) Uiso 0.6 1 d . . . G 1
C38A C 0.3086(15) 0.8542(17) 0.5041(17) 0.048(9) Uiso 0.25 1 d . . . G 2
C38B C 0.338(2) 0.868(2) 0.528(2) 0.048(11) Uiso 0.15 1 d . . . G 2
C39 C 0.2892(8) 0.6602(10) 0.6479(9) 0.053(5) Uiso 0.45 1 d . . . H 2
C39B C 0.297(2) 0.718(3) 0.616(2) 0.047(13) Uiso 0.12 1 d . . . H 1
C39A C 0.2841(9) 0.6732(11) 0.6312(9) 0.054(5) Uiso 0.43 1 d . . . . .
C40 C 0.2336(6) 0.6910(7) 0.6224(7) 0.076(4) Uiso 0.6667 1 d . . . H .
C40A C 0.2325(13) 0.7143(16) 0.5970(14) 0.082(8) Uiso 0.3333 1 d . . . H 1
C41A C 0.3663(14) 0.5467(15) 0.6722(12) 0.062(8) Uiso 0.3 1 d . . . H 2
C41 C 0.3913(5) 0.5399(5) 0.6774(4) 0.043(2) Uiso 0.7 1 d . . . H 1
C42 C 0.3922(5) 0.4681(6) 0.6705(4) 0.054(3) Uiso 0.7 1 d . . . H 1
C42A C 0.3635(15) 0.4656(16) 0.6713(13) 0.073(9) Uiso 0.3 1 d . . . H 2
C1S C 0.5308(5) 0.6958(6) 0.2574(5) 0.038(3) Uani 0.5 1 d . U . . .
H1SA H 0.5482 0.6577 0.2397 0.046 Uiso 0.5 1 calc R . . . .
H1SB H 0.5480 0.7345 0.2407 0.046 Uiso 0.5 1 calc R . . . .
C2S C 0.5451(6) 0.6948(6) 0.3184(7) 0.057(4) Uani 0.5 1 d . . . . .
H2SA H 0.5245 0.7299 0.3372 0.069 Uiso 0.5 1 calc R . . . .
H2SB H 0.5322 0.6536 0.3345 0.069 Uiso 0.5 1 calc R . . . .
C3S C 0.6061(7) 0.7024(7) 0.3305(7) 0.067(5) Uani 0.5 1 d . . . . .
H3SA H 0.6275 0.6726 0.3073 0.100 Uiso 0.5 1 calc GR . . . .
H3SB H 0.6131 0.6930 0.3698 0.100 Uiso 0.5 1 calc GR . . . .
H3SC H 0.6176 0.7467 0.3223 0.100 Uiso 0.5 1 calc GR . . . .


_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 Ce1 3.7278(5) 4_656 ?
Ce1 Ce2 3.5607(4) . ?
Ce1 Ce2 3.9409(4) 4_656 ?
Ce1 N1 2.477(5) . ?
Ce1 N1 2.624(5) 4_656 ?
Ce1 N7 2.467(4) 4_656 ?
Ce1 O7 2.385(4) . ?
Ce1 O8 2.324(4) . ?
Ce1 O9 2.355(4) . ?
Ce1 O10 2.284(3) . ?
Ce1 O20 2.116(4) . ?
Ce2 Ce1 3.9409(4) 4_656 ?
Ce2 Ce2 3.7583(6) 4_656 ?
Ce2 N4 2.637(5) 4_656 ?
Ce2 N4 2.483(5) . ?
Ce2 N7 2.458(4) . ?
Ce2 O10 2.310(3) . ?
Ce2 O17 2.379(4) . ?
Ce2 O18 2.335(4) . ?
Ce2 O19 2.424(4) . ?
Ce2 O20 2.084(3) . ?
Co1 P1 2.1609(19) . ?
Co1 P2 2.1580(19) . ?
Co1 P3 2.165(2) . ?
Co1 C1 2.091(7) . ?
Co1 C2 2.096(8) . ?
Co1 C3 2.108(7) . ?
Co1 C4 2.092(7) . ?
Co1 C5 2.070(7) . ?
Co2 P4 2.1722(16) . ?
Co2 P5 2.1729(16) . ?
Co2 P6 2.1570(17) . ?
Co2 C6 2.087(6) . ?
Co2 C7 2.081(6) . ?
Co2 C8 2.099(6) . ?
Co2 C9 2.090(7) . ?
Co2 C10 2.080(6) . ?
P1 O1 1.647(8) . ?
P1 O1A 1.536(12) . ?
P1 O2 1.670(10) . ?
P1 O2A 1.537(10) . ?
P1 O9 1.507(4) . ?
P2 O3 1.541(9) . ?
P2 O3A 1.755(13) . ?
P2 O4 1.568(7) . ?
P2 O4A 1.777(16) . ?
P2 O7 1.505(4) . ?
P3 O5 1.651(8) . ?
P3 O5A 1.477(17) . ?
P3 O6 1.566(7) . ?
P3 O6A 1.749(18) . ?
P3 O8 1.503(4) . ?
P4 O11 1.616(4) . ?
P4 O12 1.604(4) . ?
P4 O17 1.509(4) . ?
P5 O13A 1.563(7) . ?
P5 O13 1.714(18) . ?
P5 O14A 1.577(12) . ?
P5 O14 1.618(7) . ?
P5 O18 1.514(4) . ?
P6 O15A 1.528(11) . ?
P6 O15 1.658(11) . ?
P6 O16A 1.685(11) . ?
P6 O16 1.520(12) . ?
P6 O19 1.505(4) . ?
N1 Ce1 2.624(5) 4_656 ?
N1 N2 1.199(7) . ?
N1 N2A 1.214(19) . ?
N2 N3 1.166(9) . ?
N2A N3A 1.175(19) . ?
N4 Ce2 2.637(5) 4_656 ?
N4 N5A 1.127(17) . ?
N4 N5 1.253(15) . ?
N5A N6A 1.18(2) . ?
N5 N6 1.18(2) . ?
N7 Ce1 2.467(4) 4_656 ?
N7 N8 1.210(7) . ?
N8 N9 1.208(17) . ?
N8 N9A 1.165(18) . ?
O1 C11 1.30(2) . ?
O1A C11A 1.46(2) . ?
O2 C13 1.10(4) . ?
O2A C13A 1.493(15) . ?
O3 C15 1.47(2) . ?
O3A C15A 1.250(18) . ?
O4 C17 1.460(15) . ?
O4A C17A 1.39(3) . ?
O5 C19 1.581(17) . ?
O5A C19A 1.592(19) . ?
O6 C21 1.51(2) . ?
O6A C21A 1.21(2) . ?
O10 Ce1 2.284(3) 4_656 ?
O10 Ce2 2.310(3) 4_656 ?
O11 C31 1.541(13) . ?
O11 C31A 1.42(2) . ?
O12 C33 1.430(10) . ?
O12 C33A 1.39(3) . ?
O13A C35A 1.47(2) . ?
O13 C35 1.30(2) . ?
O14A C37A 1.49(4) . ?
O14 C37 1.474(12) . ?
O15A C39 1.44(2) . ?
O15A C39A 1.28(2) . ?
O15 C39B 1.34(6) . ?
O15 C39A 1.43(2) . ?
O16A C41 1.394(14) . ?
O16 C41A 1.38(3) . ?
C1 C2 1.405(13) . ?
C1 C5 1.493(13) . ?
C2 C3 1.381(12) . ?
C3 C4 1.439(11) . ?
C4 C5 1.390(12) . ?
C6 C7 1.422(9) . ?
C6 C10 1.417(10) . ?
C7 C8 1.440(10) . ?
C8 C9 1.403(10) . ?
C9 C10 1.432(10) . ?
C11 C12 1.89(4) . ?
C11A C12A 1.538(17) . ?
C11A C12B 1.51(2) . ?
C12A C12B 0.52(5) . ?
C13 C14 1.526(19) . ?
C13A C14A 1.485(13) . ?
C15 C16 1.531(18) . ?
C15A C16A 1.473(14) . ?
C17 C18 1.519(12) . ?
C17A C18A 1.536(14) . ?
C19A C20A 1.534(13) . ?
C19 C20 1.548(19) . ?
C21 C22 1.497(14) . ?
C21A C22A 1.501(14) . ?
C21A C22B 1.498(18) . ?
C22A C22B 1.91(4) . ?
C31 C32 1.502(16) . ?
C31 C32B 1.38(6) . ?
C31A C32A 1.49(2) . ?
C33 C34 1.517(13) . ?
C33A C34A 1.53(2) . ?
C35A C36A 1.62(3) . ?
C35 C36 1.47(2) . ?
C37 C38 1.518(19) . ?
C37A C38A 1.38(5) . ?
C37A C38B 1.36(6) . ?
C38A C38B 0.95(5) . ?
C39 C39A 0.50(3) . ?
C39 C40 1.60(3) . ?
C39B C39A 1.06(6) . ?
C39B C40 1.64(6) . ?
C39B C40A 1.62(6) . ?
C39A C40 1.28(2) . ?
C39A C40A 1.71(4) . ?
C40 C40A 0.78(3) . ?
C41A C42A 1.69(4) . ?
C41 C42 1.501(15) . ?
C1S C1S 1.52(2) 4_655 ?
C1S C2S 1.51(2) . ?
C2S C3S 1.50(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
Ce1 Ce1 Ce2 55.250(7) 4_656 4_656 ?
Ce2 Ce1 Ce1 65.415(7) . 4_656 ?
Ce2 Ce1 Ce2 59.878(10) . 4_656 ?
N1 Ce1 Ce1 41.53(10) 4_656 4_656 ?
N1 Ce1 Ce1 44.61(11) . 4_656 ?
N1 Ce1 Ce2 98.67(11) . 4_656 ?
N1 Ce1 Ce2 76.38(11) . . ?
N1 Ce1 Ce2 67.98(10) 4_656 4_656 ?
N1 Ce1 Ce2 105.67(10) 4_656 . ?
N1 Ce1 N1 63.04(19) . 4_656 ?
N7 Ce1 Ce1 85.45(10) 4_656 4_656 ?
N7 Ce1 Ce2 36.78(10) 4_656 4_656 ?
N7 Ce1 Ce2 89.85(11) 4_656 . ?
N7 Ce1 N1 129.63(15) 4_656 . ?
N7 Ce1 N1 75.22(15) 4_656 4_656 ?
O7 Ce1 Ce1 111.44(10) . 4_656 ?
O7 Ce1 Ce2 110.76(10) . 4_656 ?
O7 Ce1 Ce2 170.51(10) . . ?
O7 Ce1 N1 108.00(16) . . ?
O7 Ce1 N1 70.09(14) . 4_656 ?
O7 Ce1 N7 80.88(15) . 4_656 ?
O8 Ce1 Ce1 162.14(10) . 4_656 ?
O8 Ce1 Ce2 106.92(10) . 4_656 ?
O8 Ce1 Ce2 106.40(11) . . ?
O8 Ce1 N1 151.84(16) . . ?
O8 Ce1 N1 138.04(15) . 4_656 ?
O8 Ce1 N7 78.51(15) . 4_656 ?
O8 Ce1 O7 73.90(15) . . ?
O8 Ce1 O9 77.74(15) . . ?
O9 Ce1 Ce1 119.91(10) . 4_656 ?
O9 Ce1 Ce2 172.87(9) . 4_656 ?
O9 Ce1 Ce2 113.92(10) . . ?
O9 Ce1 N1 75.75(14) . . ?
O9 Ce1 N1 112.38(15) . 4_656 ?
O9 Ce1 N7 150.25(14) . 4_656 ?
O9 Ce1 O7 75.52(14) . . ?
O10 Ce1 Ce1 35.32(9) . 4_656 ?
O10 Ce1 Ce2 39.46(5) . . ?
O10 Ce1 Ce2 31.13(4) . 4_656 ?
O10 Ce1 N1 71.37(13) . . ?
O10 Ce1 N1 68.65(13) . 4_656 ?
O10 Ce1 N7 67.91(11) . 4_656 ?
O10 Ce1 O7 133.08(10) . . ?
O10 Ce1 O8 128.70(13) . . ?
O10 Ce1 O9 141.82(10) . . ?
O20 Ce1 Ce1 92.79(9) . 4_656 ?
O20 Ce1 Ce2 88.17(10) . 4_656 ?
O20 Ce1 Ce2 31.76(9) . . ?
O20 Ce1 N1 84.21(15) . . ?
O20 Ce1 N1 134.30(14) . 4_656 ?
O20 Ce1 N7 108.66(15) . 4_656 ?
O20 Ce1 O7 154.86(13) . . ?
O20 Ce1 O8 85.06(15) . . ?
O20 Ce1 O9 86.85(14) . . ?
O20 Ce1 O10 71.21(11) . . ?
Ce1 Ce2 Ce1 59.338(9) . 4_656 ?
Ce1 Ce2 Ce2 65.090(8) . 4_656 ?
Ce2 Ce2 Ce1 55.035(7) 4_656 4_656 ?
N4 Ce2 Ce1 67.34(11) 4_656 4_656 ?
N4 Ce2 Ce1 75.70(12) . . ?
N4 Ce2 Ce1 98.10(11) . 4_656 ?
N4 Ce2 Ce1 104.87(11) 4_656 . ?
N4 Ce2 Ce2 44.40(11) . 4_656 ?
N4 Ce2 Ce2 41.21(11) 4_656 4_656 ?
N4 Ce2 N4 63.5(2) . 4_656 ?
N7 Ce2 Ce1 36.94(10) . 4_656 ?
N7 Ce2 Ce1 89.36(10) . . ?
N7 Ce2 Ce2 85.52(11) . 4_656 ?
N7 Ce2 N4 129.60(16) . . ?
N7 Ce2 N4 75.03(16) . 4_656 ?
O10 Ce2 Ce1 30.74(4) . 4_656 ?
O10 Ce2 Ce1 38.93(5) . . ?
O10 Ce2 Ce2 35.57(9) . 4_656 ?
O10 Ce2 N4 71.13(14) . . ?
O10 Ce2 N4 68.33(13) . 4_656 ?
O10 Ce2 N7 67.69(11) . . ?
O10 Ce2 O17 142.77(9) . . ?
O10 Ce2 O18 130.18(12) . . ?
O10 Ce2 O19 132.24(10) . . ?
O17 Ce2 Ce1 173.01(9) . 4_656 ?
O17 Ce2 Ce1 113.91(9) . . ?
O17 Ce2 Ce2 121.67(9) . 4_656 ?
O17 Ce2 N4 77.69(14) . . ?
O17 Ce2 N4 114.80(15) . 4_656 ?
O17 Ce2 N7 149.31(14) . . ?
O17 Ce2 O19 75.40(13) . . ?
O18 Ce2 Ce1 107.76(9) . 4_656 ?
O18 Ce2 Ce1 109.39(9) . . ?
O18 Ce2 Ce2 162.71(9) . 4_656 ?
O18 Ce2 N4 135.57(15) . 4_656 ?
O18 Ce2 N4 152.48(15) . . ?
O18 Ce2 N7 77.91(14) . . ?
O18 Ce2 O17 75.62(13) . . ?
O18 Ce2 O19 73.75(14) . . ?
O19 Ce2 Ce1 170.55(9) . . ?
O19 Ce2 Ce1 111.30(9) . 4_656 ?
O19 Ce2 Ce2 109.19(10) . 4_656 ?
O19 Ce2 N4 105.80(16) . . ?
O19 Ce2 N4 68.37(14) . 4_656 ?
O19 Ce2 N7 82.54(14) . . ?
O20 Ce2 Ce1 32.31(10) . . ?
O20 Ce2 Ce1 87.44(10) . 4_656 ?
O20 Ce2 Ce2 93.69(10) . 4_656 ?
O20 Ce2 N4 134.89(15) . 4_656 ?
O20 Ce2 N4 85.28(16) . . ?
O20 Ce2 N7 107.06(15) . . ?
O20 Ce2 O10 71.23(11) . . ?
O20 Ce2 O17 86.65(13) . . ?
O20 Ce2 O18 86.59(14) . . ?
O20 Ce2 O19 156.01(14) . . ?
P1 Co1 P3 91.66(7) . . ?
P2 Co1 P1 90.39(7) . . ?
P2 Co1 P3 92.32(7) . . ?
C1 Co1 P1 96.8(3) . . ?
C1 Co1 P2 113.0(3) . . ?
C1 Co1 P3 153.2(3) . . ?
C1 Co1 C2 39.2(3) . . ?
C1 Co1 C3 66.7(4) . . ?
C1 Co1 C4 67.3(3) . . ?
C2 Co1 P1 129.8(3) . . ?
C2 Co1 P2 89.4(3) . . ?
C2 Co1 P3 138.5(3) . . ?
C2 Co1 C3 38.4(3) . . ?
C3 Co1 P1 162.6(3) . . ?
C3 Co1 P2 100.9(2) . . ?
C3 Co1 P3 101.0(3) . . ?
C4 Co1 P1 130.0(2) . . ?
C4 Co1 P2 139.6(2) . . ?
C4 Co1 P3 87.8(2) . . ?
C4 Co1 C2 65.4(3) . . ?
C4 Co1 C3 40.1(3) . . ?
C5 Co1 P1 97.2(3) . . ?
C5 Co1 P2 154.5(3) . . ?
C5 Co1 P3 111.7(3) . . ?
C5 Co1 C1 42.1(3) . . ?
C5 Co1 C2 67.0(4) . . ?
C5 Co1 C3 67.1(4) . . ?
C5 Co1 C4 39.0(3) . . ?
P4 Co2 P5 91.77(6) . . ?
P6 Co2 P4 89.16(6) . . ?
P6 Co2 P5 91.15(6) . . ?
C6 Co2 P4 130.5(2) . . ?
C6 Co2 P5 137.7(2) . . ?
C6 Co2 P6 89.33(19) . . ?
C6 Co2 C8 67.0(3) . . ?
C6 Co2 C9 66.9(3) . . ?
C7 Co2 P4 96.79(18) . . ?
C7 Co2 P5 155.2(2) . . ?
C7 Co2 P6 112.2(2) . . ?
C7 Co2 C6 39.9(2) . . ?
C7 Co2 C8 40.3(3) . . ?
C7 Co2 C9 66.9(3) . . ?
C8 Co2 P4 95.62(18) . . ?
C8 Co2 P5 115.7(2) . . ?
C8 Co2 P6 152.4(2) . . ?
C9 Co2 P4 127.1(2) . . ?
C9 Co2 P5 89.4(2) . . ?
C9 Co2 P6 143.7(2) . . ?
C9 Co2 C8 39.1(3) . . ?
C10 Co2 P4 161.83(19) . . ?
C10 Co2 P5 99.9(2) . . ?
C10 Co2 P6 104.4(2) . . ?
C10 Co2 C6 39.8(3) . . ?
C10 Co2 C7 67.1(2) . . ?
C10 Co2 C8 66.8(3) . . ?
C10 Co2 C9 40.1(3) . . ?
O1 P1 Co1 103.7(3) . . ?
O1 P1 O2 118.4(5) . . ?
O1A P1 Co1 116.5(5) . . ?
O1A P1 O2A 77.6(7) . . ?
O2 P1 Co1 103.2(3) . . ?
O2A P1 Co1 113.9(4) . . ?
O9 P1 Co1 119.83(17) . . ?
O9 P1 O1 107.1(3) . . ?
O9 P1 O1A 110.7(5) . . ?
O9 P1 O2 105.4(4) . . ?
O9 P1 O2A 110.8(4) . . ?
O3 P2 Co1 113.3(4) . . ?
O3 P2 O4 87.5(5) . . ?
O3A P2 Co1 104.8(4) . . ?
O3A P2 O4A 125.0(7) . . ?
O4 P2 Co1 112.0(3) . . ?
O4A P2 Co1 103.2(5) . . ?
O7 P2 Co1 118.94(17) . . ?
O7 P2 O3 109.6(4) . . ?
O7 P2 O3A 102.7(5) . . ?
O7 P2 O4 111.2(3) . . ?
O7 P2 O4A 103.5(5) . . ?
O5 P3 Co1 107.0(3) . . ?
O5A P3 Co1 113.0(7) . . ?
O5A P3 O6A 98.1(10) . . ?
O5A P3 O8 116.5(7) . . ?
O6 P3 Co1 113.4(3) . . ?
O6 P3 O5 100.0(4) . . ?
O6A P3 Co1 101.9(6) . . ?
O8 P3 Co1 120.05(18) . . ?
O8 P3 O5 105.9(3) . . ?
O8 P3 O6 108.4(3) . . ?
O8 P3 O6A 102.4(6) . . ?
O11 P4 Co2 111.00(16) . . ?
O12 P4 Co2 108.35(16) . . ?
O12 P4 O11 101.4(2) . . ?
O17 P4 Co2 118.71(16) . . ?
O17 P4 O11 107.8(2) . . ?
O17 P4 O12 108.1(2) . . ?
O13A P5 Co2 111.3(3) . . ?
O13A P5 O14 103.9(4) . . ?
O13 P5 Co2 100.3(6) . . ?
O14A P5 Co2 112.5(5) . . ?
O14A P5 O13 100.2(8) . . ?
O14 P5 Co2 105.1(3) . . ?
O18 P5 Co2 119.76(16) . . ?
O18 P5 O13A 109.5(3) . . ?
O18 P5 O13 107.7(6) . . ?
O18 P5 O14A 113.4(5) . . ?
O18 P5 O14 105.8(3) . . ?
O15A P6 Co2 113.4(4) . . ?
O15 P6 Co2 102.4(4) . . ?
O15 P6 O16A 112.7(6) . . ?
O16A P6 Co2 106.9(4) . . ?
O16 P6 Co2 109.9(4) . . ?
O16 P6 O15A 90.0(6) . . ?
O19 P6 Co2 118.66(17) . . ?
O19 P6 O15A 109.8(5) . . ?
O19 P6 O15 111.3(4) . . ?
O19 P6 O16A 105.1(4) . . ?
O19 P6 O16 111.5(5) . . ?
Ce1 N1 Ce1 93.86(15) . 4_656 ?
N2 N1 Ce1 124.6(4) . 4_656 ?
N2 N1 Ce1 126.9(4) . . ?
N2A N1 Ce1 134(3) . 4_656 ?
N2A N1 Ce1 132(3) . . ?
N3 N2 N1 176.8(9) . . ?
N3A N2A N1 154(5) . . ?
Ce2 N4 Ce2 94.39(16) . 4_656 ?
N5A N4 Ce2 131.0(9) . 4_656 ?
N5A N4 Ce2 124.8(9) . . ?
N5 N4 Ce2 134.0(7) . . ?
N5 N4 Ce2 117.7(7) . 4_656 ?
N4 N5A N6A 172(2) . . ?
N6 N5 N4 176.8(17) . . ?
Ce2 N7 Ce1 106.28(16) . 4_656 ?
N8 N7 Ce1 125.7(4) . 4_656 ?
N8 N7 Ce2 127.8(4) . . ?
N9 N8 N7 166.3(11) . . ?
N9A N8 N7 168.2(12) . . ?
C11 O1 P1 122.3(12) . . ?
C11A O1A P1 128.5(11) . . ?
C13 O2 P1 127.3(18) . . ?
C13A O2A P1 125.5(8) . . ?
C15 O3 P2 128.9(11) . . ?
C15A O3A P2 130.6(12) . . ?
C17 O4 P2 121.0(7) . . ?
C17A O4A P2 118.9(17) . . ?
C19 O5 P3 113.3(9) . . ?
P3 O5A C19A 120.7(15) . . ?
C21 O6 P3 117.8(9) . . ?
C21A O6A P3 130.7(16) . . ?
P2 O7 Ce1 139.4(2) . . ?
P3 O8 Ce1 139.1(2) . . ?
P1 O9 Ce1 139.0(2) . . ?
Ce1 O10 Ce1 109.37(18) . 4_656 ?
Ce1 O10 Ce2 118.123(11) 4_656 . ?
Ce1 O10 Ce2 101.609(10) 4_656 4_656 ?
Ce1 O10 Ce2 101.607(10) . . ?
Ce1 O10 Ce2 118.123(10) . 4_656 ?
Ce2 O10 Ce2 108.86(18) . 4_656 ?
C31 O11 P4 118.0(5) . . ?
C31A O11 P4 118.4(9) . . ?
C33 O12 P4 120.6(5) . . ?
C33A O12 P4 125.7(11) . . ?
C35A O13A P5 124.9(9) . . ?
C35 O13 P5 123.3(14) . . ?
C37A O14A P5 116.2(16) . . ?
C37 O14 P5 117.0(6) . . ?
C39 O15A P6 122.7(12) . . ?
C39A O15A P6 141.1(14) . . ?
C39A O15A C39 20.2(12) . . ?
C39B O15 P6 131(3) . . ?
C39B O15 C39A 45(2) . . ?
C39A O15 P6 117.8(12) . . ?
C41 O16A P6 122.4(8) . . ?
C41A O16 P6 123.6(15) . . ?
P4 O17 Ce2 136.2(2) . . ?
P5 O18 Ce2 137.5(2) . . ?
P6 O19 Ce2 138.5(2) . . ?
Ce2 O20 Ce1 115.93(16) . . ?
C2 C1 Co1 70.6(4) . . ?
C2 C1 C5 105.0(9) . . ?
C5 C1 Co1 68.2(4) . . ?
C1 C2 Co1 70.2(4) . . ?
C3 C2 Co1 71.3(5) . . ?
C3 C2 C1 111.8(9) . . ?
C2 C3 Co1 70.3(5) . . ?
C2 C3 C4 106.7(8) . . ?
C4 C3 Co1 69.3(4) . . ?
C3 C4 Co1 70.6(4) . . ?
C5 C4 Co1 69.6(4) . . ?
C5 C4 C3 109.4(8) . . ?
C1 C5 Co1 69.7(4) . . ?
C4 C5 Co1 71.3(4) . . ?
C4 C5 C1 107.0(8) . . ?
C7 C6 Co2 69.8(3) . . ?
C10 C6 Co2 69.9(3) . . ?
C10 C6 C7 108.1(6) . . ?
C6 C7 Co2 70.3(3) . . ?
C6 C7 C8 107.6(6) . . ?
C8 C7 Co2 70.5(3) . . ?
C7 C8 Co2 69.2(3) . . ?
C9 C8 Co2 70.1(4) . . ?
C9 C8 C7 107.9(6) . . ?
C8 C9 Co2 70.8(4) . . ?
C8 C9 C10 108.5(6) . . ?
C10 C9 Co2 69.5(4) . . ?
C6 C10 Co2 70.4(3) . . ?
C6 C10 C9 107.8(6) . . ?
C9 C10 Co2 70.3(4) . . ?
O1 C11 C12 131(2) . . ?
O1A C11A C12A 102(2) . . ?
O1A C11A C12B 122(2) . . ?
C12B C11A C12A 20(2) . . ?
C12B C12A C11A 78(2) . . ?
C12A C12B C11A 83(2) . . ?
O2 C13 C14 108(3) . . ?
C14A C13A O2A 115.7(10) . . ?
O3 C15 C16 126(2) . . ?
O3A C15A C16A 128.7(15) . . ?
O4 C17 C18 110.3(11) . . ?
O4A C17A C18A 125(2) . . ?
C20A C19A O5A 99(2) . . ?
C20 C19 O5 103.0(15) . . ?
C22 C21 O6 104(2) . . ?
O6A C21A C22A 120.7(19) . . ?
O6A C21A C22B 128(2) . . ?
C22B C21A C22A 79.2(19) . . ?
C21A C22A C22B 50.4(11) . . ?
C21A C22B C22A 50.5(10) . . ?
C32 C31 O11 106.3(9) . . ?
C32B C31 O11 109(2) . . ?
C32B C31 C32 17(2) . . ?
O11 C31A C32A 112(2) . . ?
O12 C33 C34 107.9(8) . . ?
O12 C33A C34A 111(2) . . ?
O13A C35A C36A 106.0(15) . . ?
O13 C35 C36 102.2(15) . . ?
O14 C37 C38 105.0(9) . . ?
C38A C37A O14A 129(3) . . ?
C38B C37A O14A 117(3) . . ?
C38B C37A C38A 41(2) . . ?
C38B C38A C37A 69(4) . . ?
C38A C38B C37A 71(4) . . ?
O15A C39 C40 102.5(15) . . ?
C39A C39 O15A 62(4) . . ?
C39A C39 C40 43(4) . . ?
O15 C39B C40 107(4) . . ?
O15 C39B C40A 110(4) . . ?
C39A C39B O15 72(4) . . ?
C39A C39B C40 52(3) . . ?
C39A C39B C40A 76(4) . . ?
C40A C39B C40 27.7(15) . . ?
O15A C39A C40 136(2) . . ?
O15 C39A C40A 100.4(17) . . ?
C39 C39A O15A 98(4) . . ?
C39 C39A C40 121(5) . . ?
C39B C39A O15 63(3) . . ?
C39B C39A C40 88(4) . . ?
C39B C39A C40A 67(3) . . ?
C40 C39A O15 124(2) . . ?
C40 C39A C40A 25.3(13) . . ?
C39A C40 C39 15.5(13) . . ?
C39A C40 C39B 40(2) . . ?
C40A C40 C39B 75(3) . . ?
C40A C40 C39A 110(3) . . ?
C39B C40A C39A 37(2) . . ?
C40 C40A C39B 77(4) . . ?
C40 C40A C39A 45(2) . . ?
O16 C41A C42A 111(2) . . ?
O16A C41 C42 102.6(9) . . ?
C2S C1S C1S 116.7(13) . 4_655 ?
C3S C2S C1S 114.2(13) . . ?

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

#==END
