# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_Co2La_sq
_database_code_depnum_ccdc_archive 'CCDC 1515474'
loop_
_audit_author_name
_audit_author_address
'Naushad Ahmed'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2018-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Co2 La N5 O15, 2(N O3)'
_chemical_formula_sum            'C60 H56 Co2 La N7 O21'
_chemical_formula_weight         1467.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.704(2)
_cell_length_b                   13.2508(19)
_cell_length_c                   21.871(4)
_cell_angle_alpha                85.942(7)
_cell_angle_beta                 87.626(7)
_cell_angle_gamma                61.386(4)
_cell_volume                     3223.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Orange Red'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.193
_diffrn_reflns_theta_min         3.078
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   MicroMax003_Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15459
_reflns_number_total             17267
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         17267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+5.2193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C44(H44A,H44B), C64(H64A,H64B), C84(H84A,H84B)
2.b Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C65(H65A,H65B,H65C)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C14(H14A), C17(H17A), C19(H19A), C20(H20A), C21(H21A),
 C22(H22A), O13(H13), C32(H32A), C33(H33A), C34(H34A), C37(H37A), C39(H39A),
 C40(H40A), C41(H41A), C42(H42A), O33(H33), C52(H52A), C53(H53A), C54(H54A),
 C57(H57A), C59(H59A), C60(H60A), C61(H61A), C62(H62A), O53(H53), C72(H72A),
 C73(H73A), C74(H74A), C77(H77A), C79(H79A), C80(H80A), C81(H81A), C82(H82A),
 O73(H73)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C85(H85A,H85B,H85C)
;
_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
La La 0.39140(2) 0.38624(2) 0.26138(2) 0.01525(5) Uani 1 1 d . . . . .
Co1 Co 0.57524(3) 0.52512(3) 0.21068(2) 0.01585(8) Uani 1 1 d . . . . .
Co2 Co 0.25128(3) 0.20419(3) 0.31181(2) 0.01604(8) Uani 1 1 d . . . . .
C11 C 0.5632(3) 0.5974(2) 0.35684(12) 0.0176(5) Uani 1 1 d . . . . .
C12 C 0.5469(3) 0.6448(2) 0.41458(13) 0.0212(6) Uani 1 1 d . . . . .
H12A H 0.5901 0.6837 0.4238 0.025 Uiso 1 1 calc R . . . .
C13 C 0.4697(3) 0.6356(2) 0.45755(13) 0.0227(6) Uani 1 1 d . . . . .
H13A H 0.4594 0.6683 0.4961 0.027 Uiso 1 1 calc R . . . .
C14 C 0.4060(3) 0.5777(2) 0.44449(12) 0.0200(6) Uani 1 1 d . . . . .
H14A H 0.3513 0.5725 0.4738 0.024 Uiso 1 1 calc R . . . .
C15 C 0.4229(3) 0.5286(2) 0.38909(12) 0.0170(5) Uani 1 1 d . . . . .
C16 C 0.5019(3) 0.5353(2) 0.34344(12) 0.0166(5) Uani 1 1 d . . . . .
C17 C 0.6427(3) 0.6181(2) 0.31462(13) 0.0181(5) Uani 1 1 d . . . . .
H17A H 0.6847 0.6540 0.3299 0.022 Uiso 1 1 calc R . . . .
C18 C 0.7435(3) 0.6184(2) 0.22240(13) 0.0194(6) Uani 1 1 d . . . . .
C19 C 0.7253(3) 0.7305(3) 0.21282(14) 0.0238(6) Uani 1 1 d . . . . .
H19A H 0.6616 0.7916 0.2331 0.029 Uiso 1 1 calc R . . . .
C20 C 0.8017(3) 0.7520(3) 0.17309(15) 0.0300(7) Uani 1 1 d . . . . .
H20A H 0.7911 0.8280 0.1667 0.036 Uiso 1 1 calc R . . . .
C21 C 0.8932(3) 0.6628(3) 0.14292(16) 0.0328(8) Uani 1 1 d . . . . .
H21A H 0.9438 0.6781 0.1150 0.039 Uiso 1 1 calc R . . . .
C22 C 0.9115(3) 0.5510(3) 0.15334(16) 0.0295(7) Uani 1 1 d . . . . .
H22A H 0.9757 0.4902 0.1330 0.035 Uiso 1 1 calc R . . . .
C23 C 0.8372(3) 0.5267(3) 0.19313(14) 0.0231(6) Uani 1 1 d . . . . .
C24 C 0.8578(3) 0.4056(3) 0.20766(16) 0.0266(7) Uani 1 1 d . . . . .
H24A H 0.9301 0.3514 0.1853 0.032 Uiso 1 1 calc R . . . .
H24B H 0.8731 0.3862 0.2521 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2735(3) 0.4716(3) 0.41588(14) 0.0235(6) Uani 1 1 d . . . . .
H25A H 0.3101 0.4352 0.4555 0.035 Uiso 1 1 calc GR . . . .
H25B H 0.2353 0.4299 0.3999 0.035 Uiso 1 1 calc GR . . . .
H25C H 0.2130 0.5518 0.4211 0.035 Uiso 1 1 calc GR . . . .
N11 N 0.6613(2) 0.59211(19) 0.25802(11) 0.0177(5) Uani 1 1 d . . . . .
O11 O 0.51457(18) 0.48362(16) 0.29182(8) 0.0169(4) Uani 1 1 d . . . . .
O13 O 0.75725(19) 0.39034(17) 0.19141(10) 0.0224(4) Uani 1 1 d . . . . .
H13 H 0.7701 0.3228 0.1727 0.027 Uiso 1 1 calc R . . . .
O12 O 0.36472(18) 0.46839(16) 0.37338(9) 0.0188(4) Uani 1 1 d . . . . .
C31 C 0.5910(3) 0.4034(2) 0.07916(13) 0.0186(5) Uani 1 1 d . . . . .
C32 C 0.6296(3) 0.3371(2) 0.02688(13) 0.0212(6) Uani 1 1 d . . . . .
H32A H 0.6518 0.3669 -0.0092 0.025 Uiso 1 1 calc R . . . .
C33 C 0.6358(3) 0.2306(3) 0.02694(14) 0.0250(6) Uani 1 1 d . . . . .
H33A H 0.6629 0.1873 -0.0086 0.030 Uiso 1 1 calc R . . . .
C34 C 0.6019(3) 0.1861(3) 0.07972(14) 0.0246(6) Uani 1 1 d . . . . .
H34A H 0.6054 0.1128 0.0800 0.030 Uiso 1 1 calc R . . . .
C35 C 0.5636(3) 0.2494(2) 0.13104(12) 0.0184(5) Uani 1 1 d . . . . .
C36 C 0.5581(3) 0.3590(2) 0.13227(12) 0.0162(5) Uani 1 1 d . . . . .
C37 C 0.5813(3) 0.5173(2) 0.07402(13) 0.0183(5) Uani 1 1 d . . . . .
H37A H 0.5918 0.5456 0.0344 0.022 Uiso 1 1 calc R . . . .
C38 C 0.5441(3) 0.6971(2) 0.10430(13) 0.0192(6) Uani 1 1 d . . . . .
C39 C 0.6247(3) 0.7149(3) 0.06561(13) 0.0218(6) Uani 1 1 d . . . . .
H39A H 0.6929 0.6510 0.0497 0.026 Uiso 1 1 calc R . . . .
C40 C 0.6049(3) 0.8263(3) 0.05051(14) 0.0241(6) Uani 1 1 d . . . . .
H40A H 0.6592 0.8387 0.0239 0.029 Uiso 1 1 calc R . . . .
C41 C 0.5064(3) 0.9190(3) 0.07404(14) 0.0252(6) Uani 1 1 d . . . . .
H41A H 0.4920 0.9951 0.0628 0.030 Uiso 1 1 calc R . . . .
C42 C 0.4280(3) 0.9012(2) 0.11421(13) 0.0229(6) Uani 1 1 d . . . . .
H42A H 0.3616 0.9654 0.1311 0.027 Uiso 1 1 calc R . . . .
C43 C 0.4459(3) 0.7903(2) 0.13000(13) 0.0186(5) Uani 1 1 d . . . . .
C44 C 0.3535(3) 0.7738(2) 0.16900(13) 0.0207(6) Uani 1 1 d . . . . .
H44A H 0.2936 0.8487 0.1845 0.025 Uiso 1 1 calc R . . . .
H44B H 0.3111 0.7459 0.1436 0.025 Uiso 1 1 calc R . . . .
C45 C 0.5320(3) 0.1052(2) 0.18847(15) 0.0302(7) Uani 1 1 d . . . . .
H45A H 0.5044 0.0904 0.2290 0.045 Uiso 1 1 calc R . . . .
H45B H 0.4801 0.1041 0.1569 0.045 Uiso 1 1 calc R . . . .
H45C H 0.6147 0.0454 0.1815 0.045 Uiso 1 1 calc R . . . .
N31 N 0.5595(2) 0.58370(19) 0.11885(10) 0.0168(5) Uani 1 1 d . . . . .
O31 O 0.51893(18) 0.41463(16) 0.18334(9) 0.0176(4) Uani 1 1 d . . . . .
O32 O 0.52727(19) 0.21577(16) 0.18564(9) 0.0207(4) Uani 1 1 d . . . . .
O33 O 0.40868(18) 0.69272(16) 0.21981(9) 0.0197(4) Uani 1 1 d . . . . .
H33 H 0.3726 0.7112 0.2592 0.024 Uiso 1 1 calc R . . . .
C51 C 0.4016(3) 0.1698(2) 0.44146(13) 0.0186(5) Uani 1 1 d . . . . .
C52 C 0.4808(3) 0.1254(2) 0.49146(13) 0.0216(6) Uani 1 1 d . . . . .
H52A H 0.4542 0.1067 0.5297 0.026 Uiso 1 1 calc R . . . .
C53 C 0.5959(3) 0.1089(2) 0.48546(14) 0.0229(6) Uani 1 1 d . . . . .
H53A H 0.6490 0.0762 0.5192 0.027 Uiso 1 1 calc R . . . .
C54 C 0.6362(3) 0.1397(2) 0.43027(14) 0.0219(6) Uani 1 1 d . . . . .
H54A H 0.7167 0.1258 0.4259 0.026 Uiso 1 1 calc R . . . .
C55 C 0.5574(3) 0.1904(2) 0.38249(13) 0.0178(5) Uani 1 1 d . . . . .
C56 C 0.4399(3) 0.2046(2) 0.38635(12) 0.0170(5) Uani 1 1 d . . . . .
C57 C 0.2823(3) 0.1810(2) 0.44933(13) 0.0199(6) Uani 1 1 d . . . . .
H57A H 0.2567 0.1725 0.4899 0.024 Uiso 1 1 calc R . . . .
C58 C 0.0910(3) 0.2157(3) 0.42104(13) 0.0206(6) Uani 1 1 d . . . . .
C59 C 0.0758(3) 0.1349(3) 0.45897(14) 0.0275(7) Uani 1 1 d . . . . .
H59A H 0.1436 0.0673 0.4745 0.033 Uiso 1 1 calc R . . . .
C60 C -0.0404(3) 0.1540(3) 0.47411(16) 0.0317(7) Uani 1 1 d . . . . .
H60A H -0.0514 0.0996 0.5004 0.038 Uiso 1 1 calc R . . . .
C61 C -0.1385(3) 0.2513(3) 0.45095(16) 0.0303(7) Uani 1 1 d . . . . .
H61A H -0.2172 0.2644 0.4615 0.036 Uiso 1 1 calc R . . . .
C62 C -0.1222(3) 0.3307(3) 0.41194(15) 0.0265(7) Uani 1 1 d . . . . .
H62A H -0.1903 0.3970 0.3955 0.032 Uiso 1 1 calc R . . . .
C63 C -0.0086(3) 0.3148(3) 0.39670(14) 0.0224(6) Uani 1 1 d . . . . .
C64 C 0.0065(3) 0.4072(2) 0.35924(14) 0.0230(6) Uani 1 1 d . . . . .
H64A H -0.0732 0.4703 0.3467 0.028 Uiso 1 1 calc R . . . .
H64B H 0.0447 0.4394 0.3846 0.028 Uiso 1 1 calc R . . . .
C65 C 0.7032(3) 0.2023(3) 0.31246(16) 0.0310(7) Uani 1 1 d . . . . .
H65A H 0.7077 0.2365 0.2719 0.046 Uiso 1 1 calc R . . . .
H65B H 0.7335 0.2320 0.3433 0.046 Uiso 1 1 calc R . . . .
H65C H 0.7521 0.1184 0.3126 0.046 Uiso 1 1 calc R . . . .
N51 N 0.2082(2) 0.2015(2) 0.40536(11) 0.0190(5) Uani 1 1 d . . . . .
O51 O 0.36955(18) 0.25376(16) 0.33778(9) 0.0169(4) Uani 1 1 d . . . . .
O52 O 0.58087(18) 0.23164(17) 0.32657(9) 0.0192(4) Uani 1 1 d . . . . .
O53 O 0.07888(18) 0.36154(17) 0.30573(9) 0.0207(4) Uani 1 1 d . . . . .
H53 H 0.0513 0.4006 0.2668 0.025 Uiso 1 1 calc R . . . .
C71 C 0.1811(3) 0.2208(2) 0.16106(12) 0.0176(5) Uani 1 1 d . . . . .
C72 C 0.1403(3) 0.2319(3) 0.10050(13) 0.0212(6) Uani 1 1 d . . . . .
H72A H 0.1086 0.1839 0.0891 0.025 Uiso 1 1 calc R . . . .
C73 C 0.1454(3) 0.3107(3) 0.05786(13) 0.0233(6) Uani 1 1 d . . . . .
H73A H 0.1179 0.3167 0.0174 0.028 Uiso 1 1 calc R . . . .
C74 C 0.1917(3) 0.3825(3) 0.07438(13) 0.0213(6) Uani 1 1 d . . . . .
H74A H 0.1926 0.4393 0.0457 0.026 Uiso 1 1 calc R . . . .
C75 C 0.2355(3) 0.3695(2) 0.13253(13) 0.0189(5) Uani 1 1 d . . . . .
C76 C 0.2334(3) 0.2882(2) 0.17780(12) 0.0168(5) Uani 1 1 d . . . . .
C77 C 0.1638(3) 0.1396(2) 0.20277(13) 0.0190(5) Uani 1 1 d . . . . .
H77A H 0.1334 0.0948 0.1859 0.023 Uiso 1 1 calc R . . . .
C78 C 0.1661(3) 0.0368(2) 0.29481(13) 0.0178(5) Uani 1 1 d . . . . .
C79 C 0.0517(3) 0.0498(3) 0.30346(14) 0.0231(6) Uani 1 1 d . . . . .
H79A H -0.0153 0.1153 0.2856 0.028 Uiso 1 1 calc R . . . .
C80 C 0.0355(3) -0.0335(3) 0.33849(16) 0.0279(7) Uani 1 1 d . . . . .
H80A H -0.0426 -0.0256 0.3443 0.034 Uiso 1 1 calc R . . . .
C81 C 0.1344(3) -0.1288(3) 0.36499(14) 0.0263(7) Uani 1 1 d . . . . .
H81A H 0.1237 -0.1859 0.3890 0.032 Uiso 1 1 calc R . . . .
C82 C 0.2482(3) -0.1401(3) 0.35619(14) 0.0240(6) Uani 1 1 d . . . . .
H82A H 0.3151 -0.2055 0.3743 0.029 Uiso 1 1 calc R . . . .
C83 C 0.2664(3) -0.0579(2) 0.32154(13) 0.0201(6) Uani 1 1 d . . . . .
C84 C 0.3904(3) -0.0730(2) 0.30968(14) 0.0223(6) Uani 1 1 d . . . . .
H84A H 0.4493 -0.1428 0.3331 0.027 Uiso 1 1 calc R . . . .
H84B H 0.4102 -0.0837 0.2655 0.027 Uiso 1 1 calc R . . . .
C85 C 0.2740(3) 0.5288(3) 0.11183(14) 0.0235(6) Uani 1 1 d . . . . .
H85A H 0.3155 0.4979 0.0733 0.035 Uiso 1 1 calc GR . . . .
H85B H 0.3109 0.5693 0.1303 0.035 Uiso 1 1 calc GR . . . .
H85C H 0.1893 0.5825 0.1036 0.035 Uiso 1 1 calc GR . . . .
N71 N 0.1862(2) 0.12292(19) 0.26086(11) 0.0174(5) Uani 1 1 d . . . . .
O71 O 0.28125(18) 0.27898(16) 0.23169(9) 0.0179(4) Uani 1 1 d . . . . .
O72 O 0.28304(19) 0.43600(17) 0.15323(9) 0.0199(4) Uani 1 1 d . . . . .
O73 O 0.39883(19) 0.02568(17) 0.32736(10) 0.0217(4) Uani 1 1 d . . . . .
H73 H 0.4701 0.0138 0.3463 0.026 Uiso 1 1 calc R . . . .
N91 N 0.1631(3) 0.6054(2) 0.26582(14) 0.0345(7) Uani 1 1 d . . . . .
O91 O 0.0448(3) 0.7167(3) 0.26422(19) 0.0776(11) Uani 1 1 d . . . . .
O92 O 0.25949(19) 0.60573(17) 0.24867(10) 0.0231(4) Uani 1 1 d . . . . .
O93 O 0.16510(19) 0.51099(17) 0.28393(10) 0.0234(4) Uani 1 1 d . . . . .
N101 N 0.7063(3) -0.1039(2) 0.35125(14) 0.0307(6) Uani 1 1 d . . . . .
O101 O 0.6734(3) -0.1717(2) 0.37800(12) 0.0426(7) Uani 1 1 d . . . . .
O102 O 0.8050(2) -0.1120(2) 0.36175(15) 0.0494(7) Uani 1 1 d . . . . .
O103 O 0.6347(2) -0.0267(2) 0.31457(12) 0.0376(6) Uani 1 1 d . . . . .
N111 N 0.8759(3) 0.3244(3) 0.04349(13) 0.0325(6) Uani 1 1 d . . . . .
O111 O 0.8272(2) 0.4305(2) 0.04363(12) 0.0386(6) Uani 1 1 d . . . . .
O112 O 0.8727(2) 0.2666(2) 0.09213(12) 0.0368(6) Uani 1 1 d . . . . .
O113 O 0.9276(3) 0.2743(3) -0.00312(12) 0.0462(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
La O11 2.588(2) . ?
La O12 2.693(2) . ?
La O31 2.4380(19) . ?
La O32 2.717(2) . ?
La O51 2.4420(18) . ?
La O52 2.678(2) . ?
La O71 2.552(2) . ?
La O72 2.666(2) . ?
La N91 2.967(3) . ?
La O92 2.569(2) . ?
La O93 2.586(2) . ?
Co1 N11 2.052(2) . ?
Co1 O11 2.0494(19) . ?
Co1 O13 2.187(2) . ?
Co1 N31 2.083(2) . ?
Co1 O31 2.043(2) . ?
Co1 O33 2.231(2) . ?
Co2 N51 2.098(2) . ?
Co2 O51 2.020(2) . ?
Co2 O53 2.185(2) . ?
Co2 N71 2.045(2) . ?
Co2 O71 2.0635(19) . ?
Co2 O73 2.217(2) . ?
C11 C12 1.414(4) . ?
C11 C16 1.427(4) . ?
C11 C17 1.450(4) . ?
C12 H12A 0.9500 . ?
C12 C13 1.372(4) . ?
C13 H13A 0.9500 . ?
C13 C14 1.403(4) . ?
C14 H14A 0.9500 . ?
C14 C15 1.376(4) . ?
C15 C16 1.415(4) . ?
C15 O12 1.387(3) . ?
C16 O11 1.326(3) . ?
C17 H17A 0.9500 . ?
C17 N11 1.290(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.402(4) . ?
C18 N11 1.435(4) . ?
C19 H19A 0.9500 . ?
C19 C20 1.392(4) . ?
C20 H20A 0.9500 . ?
C20 C21 1.384(5) . ?
C21 H21A 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22A 0.9500 . ?
C22 C23 1.392(4) . ?
C23 C24 1.509(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O13 1.447(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 O12 1.442(3) . ?
O13 H13 0.9500 . ?
C31 C32 1.416(4) . ?
C31 C36 1.404(4) . ?
C31 C37 1.451(4) . ?
C32 H32A 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33A 0.9500 . ?
C33 C34 1.404(4) . ?
C34 H34A 0.9500 . ?
C34 C35 1.378(4) . ?
C35 C36 1.422(4) . ?
C35 O32 1.384(3) . ?
C36 O31 1.326(3) . ?
C37 H37A 0.9500 . ?
C37 N31 1.295(3) . ?
C38 C39 1.396(4) . ?
C38 C43 1.401(4) . ?
C38 N31 1.434(3) . ?
C39 H39A 0.9500 . ?
C39 C40 1.391(4) . ?
C40 H40A 0.9500 . ?
C40 C41 1.379(4) . ?
C41 H41A 0.9500 . ?
C41 C42 1.393(4) . ?
C42 H42A 0.9500 . ?
C42 C43 1.395(4) . ?
C43 C44 1.513(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O33 1.434(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 O32 1.435(3) . ?
O33 H33 0.9500 . ?
C51 C52 1.409(4) . ?
C51 C56 1.410(4) . ?
C51 C57 1.455(4) . ?
C52 H52A 0.9500 . ?
C52 C53 1.374(4) . ?
C53 H53A 0.9500 . ?
C53 C54 1.401(4) . ?
C54 H54A 0.9500 . ?
C54 C55 1.374(4) . ?
C55 C56 1.412(4) . ?
C55 O52 1.384(3) . ?
C56 O51 1.332(3) . ?
C57 H57A 0.9500 . ?
C57 N51 1.296(4) . ?
C58 C59 1.389(4) . ?
C58 C63 1.405(4) . ?
C58 N51 1.438(4) . ?
C59 H59A 0.9500 . ?
C59 C60 1.402(5) . ?
C60 H60A 0.9500 . ?
C60 C61 1.376(5) . ?
C61 H61A 0.9500 . ?
C61 C62 1.394(4) . ?
C62 H62A 0.9500 . ?
C62 C63 1.384(4) . ?
C63 C64 1.509(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 O53 1.435(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 O52 1.436(4) . ?
O53 H53 0.9500 . ?
C71 C72 1.415(4) . ?
C71 C76 1.417(4) . ?
C71 C77 1.451(4) . ?
C72 H72A 0.9500 . ?
C72 C73 1.374(4) . ?
C73 H73A 0.9500 . ?
C73 C74 1.407(4) . ?
C74 H74A 0.9500 . ?
C74 C75 1.376(4) . ?
C75 C76 1.420(4) . ?
C75 O72 1.391(3) . ?
C76 O71 1.320(3) . ?
C77 H77A 0.9500 . ?
C77 N71 1.294(4) . ?
C78 C79 1.386(4) . ?
C78 C83 1.403(4) . ?
C78 N71 1.436(3) . ?
C79 H79A 0.9500 . ?
C79 C80 1.391(4) . ?
C80 H80A 0.9500 . ?
C80 C81 1.395(5) . ?
C81 H81A 0.9500 . ?
C81 C82 1.388(4) . ?
C82 H82A 0.9500 . ?
C82 C83 1.387(4) . ?
C83 C84 1.504(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 O73 1.442(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 O72 1.436(3) . ?
O73 H73 0.9500 . ?
N91 O91 1.519(4) . ?
N91 O92 1.268(4) . ?
N91 O93 1.274(3) . ?
N101 O101 1.261(4) . ?
N101 O102 1.236(4) . ?
N101 O103 1.253(4) . ?
N111 O111 1.235(4) . ?
N111 O112 1.277(4) . ?
N111 O113 1.239(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 La O12 59.53(6) . . ?
O11 La O32 108.74(6) . . ?
O11 La O52 71.35(6) . . ?
O11 La O72 121.56(6) . . ?
O11 La N91 92.02(7) . . ?
O12 La O32 147.25(6) . . ?
O12 La N91 70.91(7) . . ?
O31 La O11 61.99(6) . . ?
O31 La O12 121.34(6) . . ?
O31 La O32 59.84(6) . . ?
O31 La O51 146.87(7) . . ?
O31 La O52 92.19(6) . . ?
O31 La O71 117.15(6) . . ?
O31 La O72 71.01(7) . . ?
O31 La N91 107.53(8) . . ?
O31 La O92 84.96(6) . . ?
O31 La O93 130.13(6) . . ?
O32 La N91 141.83(7) . . ?
O51 La O11 117.35(6) . . ?
O51 La O12 70.56(6) . . ?
O51 La O32 93.07(6) . . ?
O51 La O52 59.80(6) . . ?
O51 La O71 61.36(6) . . ?
O51 La O72 121.02(6) . . ?
O51 La N91 105.60(8) . . ?
O51 La O92 127.47(7) . . ?
O51 La O93 82.29(6) . . ?
O52 La O12 73.80(6) . . ?
O52 La O32 73.46(6) . . ?
O52 La N91 144.66(7) . . ?
O71 La O11 176.65(6) . . ?
O71 La O12 121.51(6) . . ?
O71 La O32 68.60(6) . . ?
O71 La O52 105.66(6) . . ?
O71 La O72 59.99(6) . . ?
O71 La N91 91.32(8) . . ?
O71 La O92 112.05(7) . . ?
O71 La O93 71.21(7) . . ?
O72 La O12 141.37(6) . . ?
O72 La O32 71.37(6) . . ?
O72 La O52 144.82(6) . . ?
O72 La N91 70.46(7) . . ?
O92 La O11 71.25(7) . . ?
O92 La O12 72.99(6) . . ?
O92 La O32 135.57(6) . . ?
O92 La O52 138.90(7) . . ?
O92 La O72 72.00(7) . . ?
O92 La N91 25.18(7) . . ?
O92 La O93 50.51(6) . . ?
O93 La O11 111.93(6) . . ?
O93 La O12 71.23(7) . . ?
O93 La O32 136.26(7) . . ?
O93 La O52 135.07(6) . . ?
O93 La O72 74.14(7) . . ?
O93 La N91 25.34(7) . . ?
N11 Co1 O13 83.89(9) . . ?
N11 Co1 N31 109.92(9) . . ?
N11 Co1 O33 87.23(9) . . ?
O11 Co1 N11 89.88(9) . . ?
O11 Co1 O13 109.85(8) . . ?
O11 Co1 N31 154.25(9) . . ?
O11 Co1 O33 82.32(7) . . ?
O13 Co1 O33 164.84(8) . . ?
N31 Co1 O13 89.12(9) . . ?
N31 Co1 O33 82.38(8) . . ?
O31 Co1 N11 161.45(9) . . ?
O31 Co1 O11 78.57(8) . . ?
O31 Co1 O13 86.43(8) . . ?
O31 Co1 N31 85.66(8) . . ?
O31 Co1 O33 105.30(8) . . ?
N51 Co2 O53 84.21(9) . . ?
N51 Co2 O73 88.15(9) . . ?
O51 Co2 N51 85.59(9) . . ?
O51 Co2 O53 105.34(8) . . ?
O51 Co2 N71 156.92(9) . . ?
O51 Co2 O71 77.26(8) . . ?
O51 Co2 O73 85.79(8) . . ?
O53 Co2 O73 165.92(8) . . ?
N71 Co2 N51 113.20(9) . . ?
N71 Co2 O53 90.40(9) . . ?
N71 Co2 O71 88.91(9) . . ?
N71 Co2 O73 81.74(8) . . ?
O71 Co2 N51 153.52(9) . . ?
O71 Co2 O53 81.13(8) . . ?
O71 Co2 O73 110.22(8) . . ?
C12 C11 C16 119.9(3) . . ?
C12 C11 C17 115.5(3) . . ?
C16 C11 C17 124.7(2) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 H13A 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C16 122.4(3) . . ?
C14 C15 O12 123.1(3) . . ?
O12 C15 C16 114.5(2) . . ?
C15 C16 C11 116.9(2) . . ?
O11 C16 C11 124.6(2) . . ?
O11 C16 C15 118.4(2) . . ?
C11 C17 H17A 117.2 . . ?
N11 C17 C11 125.6(3) . . ?
N11 C17 H17A 117.2 . . ?
C19 C18 C23 121.5(3) . . ?
C19 C18 N11 121.9(3) . . ?
C23 C18 N11 116.4(2) . . ?
C18 C19 H19A 120.4 . . ?
C18 C19 C20 119.2(3) . . ?
C20 C19 H19A 120.4 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 H21A 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 H22A 119.5 . . ?
C21 C22 C23 120.9(3) . . ?
C23 C22 H22A 119.5 . . ?
C18 C23 C24 119.6(3) . . ?
C22 C23 C18 118.0(3) . . ?
C22 C23 C24 122.3(3) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O13 C24 C23 112.9(2) . . ?
O13 C24 H24A 109.0 . . ?
O13 C24 H24B 109.0 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
C17 N11 Co1 126.0(2) . . ?
C17 N11 C18 118.6(2) . . ?
C18 N11 Co1 115.25(18) . . ?
Co1 O11 La 105.22(8) . . ?
C16 O11 La 125.67(17) . . ?
C16 O11 Co1 124.40(17) . . ?
Co1 O13 H13 120.5 . . ?
C24 O13 Co1 119.00(17) . . ?
C24 O13 H13 120.5 . . ?
C15 O12 La 121.46(15) . . ?
C15 O12 C25 115.7(2) . . ?
C25 O12 La 121.91(17) . . ?
C32 C31 C37 118.0(2) . . ?
C36 C31 C32 118.9(2) . . ?
C36 C31 C37 123.0(2) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32A 119.1 . . ?
C32 C33 H33A 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34A 120.2 . . ?
C34 C35 C36 121.7(3) . . ?
C34 C35 O32 125.2(2) . . ?
O32 C35 C36 113.1(2) . . ?
C31 C36 C35 118.5(2) . . ?
O31 C36 C31 123.8(2) . . ?
O31 C36 C35 117.8(2) . . ?
C31 C37 H37A 117.2 . . ?
N31 C37 C31 125.6(3) . . ?
N31 C37 H37A 117.2 . . ?
C39 C38 C43 120.6(2) . . ?
C39 C38 N31 121.2(3) . . ?
C43 C38 N31 118.2(2) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39A 120.1 . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 H42A 119.6 . . ?
C41 C42 C43 120.8(3) . . ?
C43 C42 H42A 119.6 . . ?
C38 C43 C44 121.5(2) . . ?
C42 C43 C38 118.5(3) . . ?
C42 C43 C44 119.8(3) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O33 C44 C43 111.1(2) . . ?
O33 C44 H44A 109.4 . . ?
O33 C44 H44B 109.4 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
C37 N31 Co1 123.12(18) . . ?
C37 N31 C38 117.7(2) . . ?
C38 N31 Co1 118.31(18) . . ?
Co1 O31 La 110.96(8) . . ?
C36 O31 La 126.03(16) . . ?
C36 O31 Co1 122.70(17) . . ?
C35 O32 La 116.18(15) . . ?
C35 O32 C45 116.5(2) . . ?
C45 O32 La 124.31(17) . . ?
Co1 O33 H33 118.5 . . ?
C44 O33 Co1 123.09(16) . . ?
C44 O33 H33 118.5 . . ?
C52 C51 C56 118.8(3) . . ?
C52 C51 C57 118.6(3) . . ?
C56 C51 C57 122.5(3) . . ?
C51 C52 H52A 119.6 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C52 C53 C54 120.9(3) . . ?
C54 C53 H53A 119.6 . . ?
C53 C54 H54A 120.5 . . ?
C55 C54 C53 119.0(3) . . ?
C55 C54 H54A 120.5 . . ?
C54 C55 C56 121.5(3) . . ?
C54 C55 O52 126.1(3) . . ?
O52 C55 C56 112.4(2) . . ?
C51 C56 C55 118.9(3) . . ?
O51 C56 C51 123.4(3) . . ?
O51 C56 C55 117.6(2) . . ?
C51 C57 H57A 117.4 . . ?
N51 C57 C51 125.1(3) . . ?
N51 C57 H57A 117.4 . . ?
C59 C58 C63 120.7(3) . . ?
C59 C58 N51 121.6(3) . . ?
C63 C58 N51 117.6(3) . . ?
C58 C59 H59A 120.3 . . ?
C58 C59 C60 119.5(3) . . ?
C60 C59 H59A 120.3 . . ?
C59 C60 H60A 119.9 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60A 119.9 . . ?
C60 C61 H61A 120.1 . . ?
C60 C61 C62 119.8(3) . . ?
C62 C61 H61A 120.1 . . ?
C61 C62 H62A 119.4 . . ?
C63 C62 C61 121.3(3) . . ?
C63 C62 H62A 119.4 . . ?
C58 C63 C64 121.1(3) . . ?
C62 C63 C58 118.5(3) . . ?
C62 C63 C64 120.2(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.0 . . ?
O53 C64 C63 110.9(2) . . ?
O53 C64 H64A 109.5 . . ?
O53 C64 H64B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O52 C65 H65A 109.5 . . ?
O52 C65 H65B 109.5 . . ?
O52 C65 H65C 109.5 . . ?
C57 N51 Co2 124.3(2) . . ?
C57 N51 C58 118.3(2) . . ?
C58 N51 Co2 117.19(19) . . ?
Co2 O51 La 112.24(8) . . ?
C56 O51 La 124.60(17) . . ?
C56 O51 Co2 122.35(17) . . ?
C55 O52 La 116.96(16) . . ?
C55 O52 C65 117.6(2) . . ?
C65 O52 La 124.75(17) . . ?
Co2 O53 H53 119.3 . . ?
C64 O53 Co2 121.38(17) . . ?
C64 O53 H53 119.3 . . ?
C72 C71 C76 119.8(3) . . ?
C72 C71 C77 116.0(3) . . ?
C76 C71 C77 124.2(3) . . ?
C71 C72 H72A 119.4 . . ?
C73 C72 C71 121.3(3) . . ?
C73 C72 H72A 119.4 . . ?
C72 C73 H73A 120.1 . . ?
C72 C73 C74 119.8(3) . . ?
C74 C73 H73A 120.1 . . ?
C73 C74 H74A 120.3 . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 H74A 120.3 . . ?
C74 C75 C76 122.7(3) . . ?
C74 C75 O72 123.7(2) . . ?
O72 C75 C76 113.5(2) . . ?
C71 C76 C75 116.9(2) . . ?
O71 C76 C71 124.5(2) . . ?
O71 C76 C75 118.5(2) . . ?
C71 C77 H77A 117.1 . . ?
N71 C77 C71 125.9(3) . . ?
N71 C77 H77A 117.1 . . ?
C79 C78 C83 121.4(3) . . ?
C79 C78 N71 121.4(3) . . ?
C83 C78 N71 117.1(3) . . ?
C78 C79 H79A 120.2 . . ?
C78 C79 C80 119.6(3) . . ?
C80 C79 H79A 120.2 . . ?
C79 C80 H80A 120.1 . . ?
C79 C80 C81 119.7(3) . . ?
C81 C80 H80A 120.1 . . ?
C80 C81 H81A 120.0 . . ?
C82 C81 C80 119.9(3) . . ?
C82 C81 H81A 120.0 . . ?
C81 C82 H82A 119.3 . . ?
C83 C82 C81 121.3(3) . . ?
C83 C82 H82A 119.3 . . ?
C78 C83 C84 120.7(3) . . ?
C82 C83 C78 118.0(3) . . ?
C82 C83 C84 121.3(3) . . ?
C83 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
O73 C84 C83 111.0(2) . . ?
O73 C84 H84A 109.4 . . ?
O73 C84 H84B 109.4 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O72 C85 H85A 109.5 . . ?
O72 C85 H85B 109.5 . . ?
O72 C85 H85C 109.5 . . ?
C77 N71 Co2 127.41(19) . . ?
C77 N71 C78 118.1(2) . . ?
C78 N71 Co2 114.45(18) . . ?
Co2 O71 La 106.61(8) . . ?
C76 O71 La 125.85(16) . . ?
C76 O71 Co2 126.40(17) . . ?
C75 O72 La 121.23(16) . . ?
C75 O72 C85 115.8(2) . . ?
C85 O72 La 122.91(17) . . ?
Co2 O73 H73 118.8 . . ?
C84 O73 Co2 122.33(17) . . ?
C84 O73 H73 118.8 . . ?
O91 N91 La 176.6(2) . . ?
O92 N91 La 59.56(15) . . ?
O92 N91 O91 120.4(3) . . ?
O92 N91 O93 119.8(3) . . ?
O93 N91 La 60.34(16) . . ?
O93 N91 O91 119.7(3) . . ?
N91 O92 La 95.25(17) . . ?
N91 O93 La 94.31(18) . . ?
O102 N101 O101 121.1(3) . . ?
O102 N101 O103 121.2(3) . . ?
O103 N101 O101 117.7(3) . . ?
O111 N111 O112 119.2(3) . . ?
O111 N111 O113 120.6(3) . . ?
O113 N111 O112 120.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C52 H52A O101 0.95 2.47 3.316(4) 148.9 2_656
C74 H74A O111 0.95 2.45 3.382(4) 166.9 2_665

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
C11 C12 C13 C14 0.4(4) . . . . ?
C11 C16 O11 La -174.03(19) . . . . ?
C11 C16 O11 Co1 -22.0(4) . . . . ?
C11 C17 N11 Co1 4.7(4) . . . . ?
C11 C17 N11 C18 -179.8(3) . . . . ?
C12 C11 C16 C15 2.5(4) . . . . ?
C12 C11 C16 O11 -177.2(3) . . . . ?
C12 C11 C17 N11 -173.2(3) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C13 C14 C15 O12 178.9(3) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
C14 C15 C16 O11 178.8(3) . . . . ?
C14 C15 O12 La 176.0(2) . . . . ?
C14 C15 O12 C25 7.1(4) . . . . ?
C15 C16 O11 La 6.3(3) . . . . ?
C15 C16 O11 Co1 158.34(19) . . . . ?
C16 C11 C12 C13 -2.2(4) . . . . ?
C16 C11 C17 N11 6.0(4) . . . . ?
C16 C15 O12 La -4.2(3) . . . . ?
C16 C15 O12 C25 -173.1(2) . . . . ?
C17 C11 C12 C13 177.0(3) . . . . ?
C17 C11 C16 C15 -176.8(3) . . . . ?
C17 C11 C16 O11 3.6(4) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C18 C23 C24 O13 62.4(4) . . . . ?
C19 C18 C23 C22 -0.7(5) . . . . ?
C19 C18 C23 C24 176.5(3) . . . . ?
C19 C18 N11 Co1 116.0(3) . . . . ?
C19 C18 N11 C17 -60.0(4) . . . . ?
C19 C20 C21 C22 -1.8(5) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C21 C22 C23 C24 -177.2(3) . . . . ?
C22 C23 C24 O13 -120.5(3) . . . . ?
C23 C18 C19 C20 0.2(5) . . . . ?
C23 C18 N11 Co1 -58.4(3) . . . . ?
C23 C18 N11 C17 125.6(3) . . . . ?
C23 C24 O13 Co1 -41.5(3) . . . . ?
N11 C18 C19 C20 -173.9(3) . . . . ?
N11 C18 C23 C22 173.7(3) . . . . ?
N11 C18 C23 C24 -9.0(4) . . . . ?
O12 C15 C16 C11 179.3(2) . . . . ?
O12 C15 C16 O11 -1.0(4) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C31 C36 O31 La 155.1(2) . . . . ?
C31 C36 O31 Co1 -31.8(4) . . . . ?
C31 C37 N31 Co1 15.6(4) . . . . ?
C31 C37 N31 C38 -175.4(3) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
C32 C31 C36 O31 -178.9(3) . . . . ?
C32 C31 C37 N31 -172.5(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C33 C34 C35 O32 179.6(3) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C34 C35 C36 O31 179.3(3) . . . . ?
C34 C35 O32 La -160.4(3) . . . . ?
C34 C35 O32 C45 0.9(4) . . . . ?
C35 C36 O31 La -23.2(3) . . . . ?
C35 C36 O31 Co1 149.9(2) . . . . ?
C36 C31 C32 C33 -0.2(5) . . . . ?
C36 C31 C37 N31 11.0(5) . . . . ?
C36 C35 O32 La 19.6(3) . . . . ?
C36 C35 O32 C45 -179.1(3) . . . . ?
C37 C31 C32 C33 -176.9(3) . . . . ?
C37 C31 C36 C35 175.9(3) . . . . ?
C37 C31 C36 O31 -2.4(5) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C38 C43 C44 O33 56.4(4) . . . . ?
C39 C38 C43 C42 2.4(4) . . . . ?
C39 C38 C43 C44 176.4(3) . . . . ?
C39 C38 N31 Co1 122.0(3) . . . . ?
C39 C38 N31 C37 -47.5(4) . . . . ?
C39 C40 C41 C42 1.6(5) . . . . ?
C40 C41 C42 C43 -1.7(5) . . . . ?
C41 C42 C43 C38 -0.3(5) . . . . ?
C41 C42 C43 C44 -174.4(3) . . . . ?
C42 C43 C44 O33 -129.7(3) . . . . ?
C43 C38 C39 C40 -2.5(5) . . . . ?
C43 C38 N31 Co1 -57.9(3) . . . . ?
C43 C38 N31 C37 132.6(3) . . . . ?
C43 C44 O33 Co1 -45.5(3) . . . . ?
N31 C38 C39 C40 177.6(3) . . . . ?
N31 C38 C43 C42 -177.7(3) . . . . ?
N31 C38 C43 C44 -3.7(4) . . . . ?
O32 C35 C36 C31 -179.1(3) . . . . ?
O32 C35 C36 O31 -0.7(4) . . . . ?
C51 C52 C53 C54 2.4(4) . . . . ?
C51 C56 O51 La 152.5(2) . . . . ?
C51 C56 O51 Co2 -38.5(3) . . . . ?
C51 C57 N51 Co2 7.5(4) . . . . ?
C51 C57 N51 C58 -177.0(3) . . . . ?
C52 C51 C56 C55 2.0(4) . . . . ?
C52 C51 C56 O51 -175.9(2) . . . . ?
C52 C51 C57 N51 -167.7(3) . . . . ?
C52 C53 C54 C55 2.1(4) . . . . ?
C53 C54 C55 C56 -4.5(4) . . . . ?
C53 C54 C55 O52 176.1(3) . . . . ?
C54 C55 C56 C51 2.5(4) . . . . ?
C54 C55 C56 O51 -179.5(2) . . . . ?
C54 C55 O52 La -159.3(2) . . . . ?
C54 C55 O52 C65 11.3(4) . . . . ?
C55 C56 O51 La -25.4(3) . . . . ?
C55 C56 O51 Co2 143.5(2) . . . . ?
C56 C51 C52 C53 -4.4(4) . . . . ?
C56 C51 C57 N51 14.1(4) . . . . ?
C56 C55 O52 La 21.2(3) . . . . ?
C56 C55 O52 C65 -168.1(3) . . . . ?
C57 C51 C52 C53 177.3(3) . . . . ?
C57 C51 C56 C55 -179.8(2) . . . . ?
C57 C51 C56 O51 2.3(4) . . . . ?
C58 C59 C60 C61 0.8(5) . . . . ?
C58 C63 C64 O53 60.0(4) . . . . ?
C59 C58 C63 C62 0.7(4) . . . . ?
C59 C58 C63 C64 175.5(3) . . . . ?
C59 C58 N51 Co2 124.0(3) . . . . ?
C59 C58 N51 C57 -51.8(4) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C60 C61 C62 C63 -1.2(5) . . . . ?
C61 C62 C63 C58 0.6(5) . . . . ?
C61 C62 C63 C64 -174.3(3) . . . . ?
C62 C63 C64 O53 -125.3(3) . . . . ?
C63 C58 C59 C60 -1.4(5) . . . . ?
C63 C58 N51 Co2 -56.1(3) . . . . ?
C63 C58 N51 C57 128.0(3) . . . . ?
C63 C64 O53 Co2 -49.7(3) . . . . ?
N51 C58 C59 C60 178.5(3) . . . . ?
N51 C58 C63 C62 -179.2(3) . . . . ?
N51 C58 C63 C64 -4.3(4) . . . . ?
O52 C55 C56 C51 -178.1(2) . . . . ?
O52 C55 C56 O51 0.0(3) . . . . ?
C71 C72 C73 C74 -0.3(4) . . . . ?
C71 C76 O71 La 174.7(2) . . . . ?
C71 C76 O71 Co2 -19.1(4) . . . . ?
C71 C77 N71 Co2 0.2(4) . . . . ?
C71 C77 N71 C78 -178.6(3) . . . . ?
C72 C71 C76 C75 3.5(4) . . . . ?
C72 C71 C76 O71 -175.3(3) . . . . ?
C72 C71 C77 N71 -174.5(3) . . . . ?
C72 C73 C74 C75 2.6(4) . . . . ?
C73 C74 C75 C76 -1.8(4) . . . . ?
C73 C74 C75 O72 180.0(3) . . . . ?
C74 C75 C76 C71 -1.2(4) . . . . ?
C74 C75 C76 O71 177.7(3) . . . . ?
C74 C75 O72 La -171.9(2) . . . . ?
C74 C75 O72 C85 5.7(4) . . . . ?
C75 C76 O71 La -4.1(3) . . . . ?
C75 C76 O71 Co2 162.06(19) . . . . ?
C76 C71 C72 C73 -2.8(4) . . . . ?
C76 C71 C77 N71 4.6(5) . . . . ?
C76 C75 O72 La 9.7(3) . . . . ?
C76 C75 O72 C85 -172.7(2) . . . . ?
C77 C71 C72 C73 176.2(3) . . . . ?
C77 C71 C76 C75 -175.5(3) . . . . ?
C77 C71 C76 O71 5.6(4) . . . . ?
C78 C79 C80 C81 0.5(5) . . . . ?
C78 C83 C84 O73 57.5(4) . . . . ?
C79 C78 C83 C82 1.2(4) . . . . ?
C79 C78 C83 C84 177.6(3) . . . . ?
C79 C78 N71 Co2 114.4(3) . . . . ?
C79 C78 N71 C77 -66.6(4) . . . . ?
C79 C80 C81 C82 -0.1(5) . . . . ?
C80 C81 C82 C83 0.3(5) . . . . ?
C81 C82 C83 C78 -0.8(4) . . . . ?
C81 C82 C83 C84 -177.2(3) . . . . ?
C82 C83 C84 O73 -126.3(3) . . . . ?
C83 C78 C79 C80 -1.1(4) . . . . ?
C83 C78 N71 Co2 -62.4(3) . . . . ?
C83 C78 N71 C77 116.7(3) . . . . ?
C83 C84 O73 Co2 -38.7(3) . . . . ?
N71 C78 C79 C80 -177.7(3) . . . . ?
N71 C78 C83 C82 177.9(3) . . . . ?
N71 C78 C83 C84 -5.7(4) . . . . ?
O72 C75 C76 C71 177.1(2) . . . . ?
O72 C75 C76 O71 -3.9(4) . . . . ?
O91 N91 O92 La -176.1(3) . . . . ?
O91 N91 O93 La 176.1(3) . . . . ?
O92 N91 O93 La -3.2(3) . . . . ?
O93 N91 O92 La 3.2(3) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.826
0 1 0 1.754
1 1 0 1.831
-1 -1 1 2.108
0 -1 1 2.034
-1 0 1 2.058
0 0 1 0.933
1 0 1 2.044
0 1 1 1.938
1 1 1 2.001
1 -3 2 6.704
-1 -1 2 2.698
0 -1 2 2.635
-1 0 2 2.623
0 0 2 1.867
1 0 2 2.601
0 1 2 2.487
1 1 2 2.530
0 0 3 2.801
0 1 3 3.218
4 4 5 8.456

_platon_squeeze_details          
;
TITL MS-NA-CO-LA-H2L-RE
CELL   12.7040   13.2508   21.8710     85.94     87.63     61.39
SPGR P-1
# Solvent Accessible Volume =       412
# Electrons Found in S.A.V. =       107
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.848 0.639 0.446 !      10.02 eA-3
C102 0.963 0.645 0.436 !       7.70 eA-3
C103 0.878 0.029 0.172 !       3.95 eA-3
Q104 0.984 0.049 0.129 !       3.62 eA-3
C105 0.853 0.937 0.024 !       3.45 eA-3
C106 0.139 0.896 0.054 !       2.99 eA-3
C107 0.141 0.948 0.105 !       2.96 eA-3
C108 0.892 0.950 0.149 !       2.89 eA-3
C109 0.013 0.980 0.155 !       1.91 eA-3
C110 0.037 0.015 0.106 !       1.88 eA-3
C111 0.118 0.984 0.040 !       1.78 eA-3
C112 0.061 0.981 0.144 !       1.64 eA-3
C113 0.926 0.580 0.473 !       1.50 eA-3
Q114 0.103 0.822 0.094 !       1.21 eA-3
C115 0.039 0.905 0.142 !       1.12 eA-3
Q116 0.864 0.189 0.155 !       1.11 eA-3
Q117 0.391 0.420 0.234 !       1.06 eA-3
Q118 0.065 0.490 0.484 !       1.06 eA-3
Q119 0.049 0.719 0.265 !       1.04 eA-3
C120 0.999 0.561 0.477 !       1.02 eA-3
Q121 0.386 0.358 0.286 !       0.98 eA-3
Q122 0.047 0.767 0.305 !       0.96 eA-3
C123 0.060 0.938 0.085 !       0.94 eA-3
Q124 0.465 0.345 0.257 !       0.91 eA-3
Q125 0.030 0.578 0.417 !       0.91 eA-3
Q126 0.583 0.515 0.211 !       0.88 eA-3
Q127 0.254 0.203 0.313 !       0.86 eA-3
Q128 0.047 0.612 0.452 !       0.85 eA-3
C129 0.072 1.000 0.002 !       0.82 eA-3
Q130 0.615 0.917 0.343 !       0.82 eA-3
Q131 0.421 0.467 0.273 !       0.81 eA-3
Q132 0.498 0.422 0.210 !       0.81 eA-3
Q133 0.112 0.034 0.290 !       0.80 eA-3
Q134 0.333 0.672 0.225 !       0.80 eA-3
Q135 0.063 0.783 0.262 !       0.79 eA-3
Q136 0.774 0.718 0.428 !       0.77 eA-3
Q137 0.794 0.355 0.155 !       0.76 eA-3
C138 0.940 0.030 0.040 !       0.76 eA-3
Q139 0.524 0.629 0.439 !       0.76 eA-3
Q140 0.755 0.675 0.224 !       0.74 eA-3
Q141 0.786 0.893 0.220 !       0.73 eA-3
Q142 0.661 0.189 0.062 !       0.73 eA-3
Q143 0.319 0.409 0.288 !       0.72 eA-3
Q144 0.332 0.469 0.217 !       0.72 eA-3
Q145 0.498 0.453 0.274 !       0.72 eA-3
Q146 0.980 0.107 0.006 !       0.71 eA-3
Q147 0.920 0.113 0.118 !       0.70 eA-3
Q148 0.970 0.066 0.023 !       0.70 eA-3
Q149 0.916 0.188 0.049 !       0.70 eA-3
Q150 0.618 0.107 0.463 !       0.70 eA-3
Q151 0.390 0.344 0.243 !       0.69 eA-3
Q152 0.889 0.822 0.391 !       0.69 eA-3
Q153 0.919 0.875 0.016 !       0.68 eA-3
Q154 0.415 0.440 0.217 !       0.67 eA-3
Q155 0.079 0.420 0.297 !       0.67 eA-3
Q156 0.166 0.223 0.132 !       0.66 eA-3
Q157 0.463 0.312 0.227 !       0.65 eA-3
Q158 0.477 1.003 0.314 !       0.64 eA-3
Q159 0.934 0.306 0.429 !       0.64 eA-3
Q160 0.361 0.294 0.256 !       0.64 eA-3
Q161 0.288 0.328 0.224 !       0.64 eA-3
Q162 0.088 0.721 0.209 !       0.64 eA-3
C163 0.884 0.924 0.115 !       0.64 eA-3
Q164 0.193 0.887 0.087 !       0.63 eA-3
Q165 0.316 0.374 0.249 !       0.63 eA-3
Q166 0.968 0.920 0.024 !       0.63 eA-3
Q167 0.784 0.905 0.275 !       0.63 eA-3
Q168 0.817 0.141 0.055 !       0.62 eA-3
Q169 0.933 0.504 0.470 !       0.61 eA-3
Q170 0.453 0.408 0.445 !       0.61 eA-3
Q171 0.962 0.733 0.240 !       0.61 eA-3
Q172 0.921 0.889 0.178 !       0.61 eA-3
Q173 0.083 0.454 0.280 !       0.60 eA-3
C174 0.020 0.876 0.108 !       0.60 eA-3
Q175 0.235 0.454 0.256 !       0.60 eA-3
Q176 0.423 0.188 0.423 !       0.60 eA-3
Q177 0.543 0.558 0.350 !       0.60 eA-3
Q178 0.704 0.717 0.088 !       0.60 eA-3
Q179 0.594 0.217 0.053 !       0.60 eA-3
Q180 0.102 0.050 0.077 !       0.60 eA-3
Q181 0.992 0.156 0.001 !       0.60 eA-3
Q182 0.798 0.035 0.015 !       0.60 eA-3
Q183 0.996 0.656 0.256 !       0.60 eA-3
Q184 0.747 0.928 0.321 !       0.59 eA-3
Q185 0.079 0.781 0.035 !       0.59 eA-3
Q186 0.017 0.748 0.209 !       0.59 eA-3
Q187 0.030 0.019 0.312 !       0.59 eA-3
Q188 0.868 0.316 0.440 !       0.59 eA-3
C189 1.000 1.000 0.000 !       0.59 eA-3
Q190 0.881 0.887 0.063 !       0.59 eA-3
Q191 0.279 0.311 0.275 !       0.59 eA-3
Q192 0.193 0.263 0.181 !       0.58 eA-3
Q193 0.472 0.338 0.305 !       0.58 eA-3
Q194 0.945 0.082 0.077 !       0.58 eA-3
Q195 0.846 0.087 0.210 !       0.57 eA-3
Q196 0.900 0.596 0.143 !       0.57 eA-3
Q197 0.118 0.154 0.367 !       0.57 eA-3
Q198 0.862 0.548 0.174 !       0.57 eA-3
Q199 0.843 0.467 0.205 !       0.57 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 294 73 ' '
2 0.000 0.500 0.500 118 34 ' '

_platon_squeeze_void_probe_radius 1.20

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

data_Co2Ce
_database_code_depnum_ccdc_archive 'CCDC 1515473'
loop_
_audit_author_name
_audit_author_address
'Naushad Ahmed'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H56 Ce Co2 N7 O23.25'
_chemical_formula_weight         1529.11

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.691(3)
_cell_length_b                   13.200(3)
_cell_length_c                   21.832(5)
_cell_angle_alpha                86.095(10)
_cell_angle_beta                 87.771(9)
_cell_angle_gamma                61.324(5)
_cell_volume                     3201.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8502
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      29.2

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Red Orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.297
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            43736
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         29.154
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17092
_reflns_number_gt                14301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+6.6450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17092
_refine_ls_number_parameters     858
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ce Ce 0.89096(2) 0.38613(2) 0.26099(2) 0.01613(7) Uani 1 1 d . . . . .
Co1 Co 1.07407(5) 0.52486(5) 0.21089(3) 0.01666(12) Uani 1 1 d . . . . .
Co2 Co 0.75138(5) 0.20475(5) 0.31124(3) 0.01710(12) Uani 1 1 d . . . . .
C11 C 1.0909(4) 0.4020(4) 0.07949(19) 0.0199(8) Uani 1 1 d . . . . .
C12 C 1.1304(4) 0.3348(4) 0.0272(2) 0.0237(9) Uani 1 1 d . . . . .
H12A H 1.1526 0.3643 -0.0091 0.028 Uiso 1 1 calc R U . . .
C13 C 1.1373(5) 0.2272(4) 0.0281(2) 0.0284(10) Uani 1 1 d . . . . .
H13A H 1.1650 0.1828 -0.0071 0.034 Uiso 1 1 calc R U . . .
C14 C 1.1035(4) 0.1833(4) 0.0808(2) 0.0267(10) Uani 1 1 d . . . . .
H14A H 1.1081 0.1092 0.0814 0.032 Uiso 1 1 calc R U . . .
C15 C 1.0633(4) 0.2481(4) 0.1321(2) 0.0194(8) Uani 1 1 d . . . . .
C16 C 1.0570(4) 0.3581(3) 0.13256(19) 0.0177(8) Uani 1 1 d . . . . .
C17 C 1.0804(4) 0.5162(4) 0.0740(2) 0.0197(8) Uani 1 1 d . . . . .
H17A H 1.0904 0.5446 0.0343 0.024 Uiso 1 1 calc R U . . .
C18 C 1.0426(4) 0.6970(4) 0.10407(19) 0.0196(8) Uani 1 1 d . . . . .
C19 C 1.1240(4) 0.7143(4) 0.0654(2) 0.0234(9) Uani 1 1 d . . . . .
H19A H 1.1927 0.6498 0.0500 0.028 Uiso 1 1 calc R U . . .
C20 C 1.1044(4) 0.8255(4) 0.0497(2) 0.0267(10) Uani 1 1 d . . . . .
H20A H 1.1584 0.8374 0.0226 0.032 Uiso 1 1 calc R U . . .
C21 C 1.0060(4) 0.9191(4) 0.0736(2) 0.0259(10) Uani 1 1 d . . . . .
H21A H 0.9921 0.9954 0.0627 0.031 Uiso 1 1 calc R U . . .
C22 C 0.9266(4) 0.9015(4) 0.1139(2) 0.0242(9) Uani 1 1 d . . . . .
H22A H 0.8599 0.9661 0.1305 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9444(4) 0.7909(4) 0.12979(19) 0.0208(9) Uani 1 1 d . . . . .
C24 C 0.8522(4) 0.7751(4) 0.1685(2) 0.0229(9) Uani 1 1 d . . . . .
H24A H 0.7920 0.8506 0.1836 0.027 Uiso 1 1 calc R U . . .
H24B H 0.8100 0.7467 0.1430 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0335(5) 0.1030(4) 0.1902(2) 0.0319(11) Uani 1 1 d . . . . .
H25A H 1.0055 0.0889 0.2307 0.048 Uiso 1 1 calc R U . . .
H25B H 0.9829 0.1000 0.1583 0.048 Uiso 1 1 calc R U . . .
H25C H 1.1169 0.0436 0.1839 0.048 Uiso 1 1 calc R U . . .
N11 N 1.0585(3) 0.5828(3) 0.11890(17) 0.0189(7) Uani 1 1 d . . . . .
O11 O 1.0172(3) 0.4143(2) 0.18349(13) 0.0187(6) Uani 1 1 d . . . . .
O12 O 1.0268(3) 0.2149(2) 0.18659(14) 0.0203(6) Uani 1 1 d . . . . .
O13 O 0.9073(3) 0.6940(2) 0.22004(13) 0.0206(6) Uani 1 1 d . . . . .
H13 H 0.8712 0.7132 0.2595 0.025 Uiso 1 1 calc R U . . .
C31 C 1.0615(4) 0.5973(3) 0.35687(19) 0.0186(8) Uani 1 1 d . . . . .
C32 C 1.0459(4) 0.6440(3) 0.4150(2) 0.0221(9) Uani 1 1 d . . . . .
H32A H 1.0900 0.6820 0.4247 0.027 Uiso 1 1 calc R U . . .
C33 C 0.9674(4) 0.6352(4) 0.4581(2) 0.0236(9) Uani 1 1 d . . . . .
H33A H 0.9573 0.6677 0.4968 0.028 Uiso 1 1 calc R U . . .
C34 C 0.9035(4) 0.5788(4) 0.4445(2) 0.0223(9) Uani 1 1 d . . . . .
H34A H 0.8482 0.5743 0.4737 0.027 Uiso 1 1 calc R U . . .
C35 C 0.9202(4) 0.5294(3) 0.38913(19) 0.0177(8) Uani 1 1 d . . . . .
C36 C 1.0001(4) 0.5351(3) 0.34384(19) 0.0184(8) Uani 1 1 d . . . . .
C37 C 1.1411(4) 0.6177(3) 0.31521(19) 0.0179(8) Uani 1 1 d . . . . .
H37A H 1.1834 0.6531 0.3310 0.021 Uiso 1 1 calc R U . . .
C38 C 1.2416(4) 0.6181(4) 0.2231(2) 0.0202(8) Uani 1 1 d . . . . .
C39 C 1.2247(4) 0.7294(4) 0.2135(2) 0.0250(9) Uani 1 1 d . . . . .
H39A H 1.1610 0.7913 0.2337 0.030 Uiso 1 1 calc R U . . .
C40 C 1.3015(5) 0.7502(4) 0.1741(2) 0.0307(11) Uani 1 1 d . . . . .
H40A H 1.2910 0.8264 0.1677 0.037 Uiso 1 1 calc R U . . .
C41 C 1.3930(5) 0.6607(5) 0.1440(2) 0.0335(11) Uani 1 1 d . . . . .
H41A H 1.4437 0.6761 0.1160 0.040 Uiso 1 1 calc R U . . .
C42 C 1.4114(4) 0.5487(5) 0.1543(2) 0.0313(11) Uani 1 1 d . . . . .
H42A H 1.4756 0.4875 0.1340 0.038 Uiso 1 1 calc R U . . .
C43 C 1.3368(4) 0.5249(4) 0.1941(2) 0.0237(9) Uani 1 1 d . . . . .
C44 C 1.3574(4) 0.4037(4) 0.2081(2) 0.0270(10) Uani 1 1 d . . . . .
H44A H 1.4295 0.3494 0.1854 0.032 Uiso 1 1 calc R U . . .
H44B H 1.3732 0.3836 0.2525 0.032 Uiso 1 1 calc R U . . .
C45 C 0.7700(4) 0.4726(4) 0.4155(2) 0.0267(10) Uani 1 1 d . . . . .
H45A H 0.8062 0.4360 0.4553 0.040 Uiso 1 1 calc R U . . .
H45B H 0.7319 0.4309 0.3992 0.040 Uiso 1 1 calc R U . . .
H45C H 0.7095 0.5532 0.4207 0.040 Uiso 1 1 calc R U . . .
N31 N 1.1602(3) 0.5923(3) 0.25865(16) 0.0191(7) Uani 1 1 d . . . . .
O31 O 1.0124(3) 0.4835(2) 0.29209(13) 0.0177(6) Uani 1 1 d . . . . .
O32 O 0.8625(3) 0.4691(3) 0.37317(13) 0.0202(6) Uani 1 1 d . . . . .
O33 O 1.2564(3) 0.3892(3) 0.19171(15) 0.0225(6) Uani 1 1 d . . . . .
H33 H 1.2691 0.3214 0.1728 0.027 Uiso 1 1 calc R U . . .
C51 C 0.9027(4) 0.1709(4) 0.4409(2) 0.0207(9) Uani 1 1 d . . . . .
C52 C 0.9828(4) 0.1258(4) 0.4905(2) 0.0221(9) Uani 1 1 d . . . . .
H52A H 0.9565 0.1068 0.5288 0.027 Uiso 1 1 calc R U . . .
C53 C 1.0977(4) 0.1089(4) 0.4847(2) 0.0246(9) Uani 1 1 d . . . . .
H53A H 1.1512 0.0760 0.5184 0.030 Uiso 1 1 calc R U . . .
C54 C 1.1367(4) 0.1398(4) 0.4292(2) 0.0234(9) Uani 1 1 d . . . . .
H54A H 1.2173 0.1258 0.4248 0.028 Uiso 1 1 calc R U . . .
C55 C 1.0581(4) 0.1906(3) 0.38118(19) 0.0178(8) Uani 1 1 d . . . . .
C56 C 0.9404(4) 0.2056(3) 0.38592(19) 0.0178(8) Uani 1 1 d . . . . .
C57 C 0.7832(4) 0.1827(4) 0.4488(2) 0.0242(9) Uani 1 1 d . . . . .
H57A H 0.7577 0.1746 0.4895 0.029 Uiso 1 1 calc R U . . .
C58 C 0.5906(4) 0.2177(4) 0.4204(2) 0.0225(9) Uani 1 1 d . . . . .
C59 C 0.5772(5) 0.1362(5) 0.4590(2) 0.0309(11) Uani 1 1 d . . . . .
H59A H 0.6455 0.0689 0.4749 0.037 Uiso 1 1 calc R U . . .
C60 C 0.4608(5) 0.1553(5) 0.4741(3) 0.0349(12) Uani 1 1 d . . . . .
H60A H 0.4502 0.1014 0.5011 0.042 Uiso 1 1 calc R U . . .
C61 C 0.3621(5) 0.2511(5) 0.4502(2) 0.0325(11) Uani 1 1 d . . . . .
H61A H 0.2837 0.2628 0.4602 0.039 Uiso 1 1 calc R U . . .
C62 C 0.3771(4) 0.3317(4) 0.4109(2) 0.0275(10) Uani 1 1 d . . . . .
H62A H 0.3085 0.3978 0.3944 0.033 Uiso 1 1 calc R U . . .
C63 C 0.4911(4) 0.3161(4) 0.3958(2) 0.0228(9) Uani 1 1 d . . . . .
C64 C 0.5045(4) 0.4097(4) 0.3574(2) 0.0250(9) Uani 1 1 d . . . . .
H64A H 0.4243 0.4718 0.3443 0.030 Uiso 1 1 calc R U . . .
H64B H 0.5414 0.4439 0.3825 0.030 Uiso 1 1 calc R U . . .
C65 C 1.2029(4) 0.2028(5) 0.3110(2) 0.0325(11) Uani 1 1 d . . . . .
H65A H 1.2065 0.2375 0.2703 0.049 Uiso 1 1 calc R U . . .
H65B H 1.2336 0.2325 0.3418 0.049 Uiso 1 1 calc R U . . .
H65C H 1.2520 0.1186 0.3109 0.049 Uiso 1 1 calc R U . . .
N51 N 0.7085(3) 0.2034(3) 0.40482(17) 0.0214(7) Uani 1 1 d . . . . .
O51 O 0.8700(3) 0.2548(2) 0.33716(13) 0.0178(6) Uani 1 1 d . . . . .
O52 O 1.0811(3) 0.2318(3) 0.32553(14) 0.0207(6) Uani 1 1 d . . . . .
O53 O 0.5782(3) 0.3625(3) 0.30425(14) 0.0222(6) Uani 1 1 d . . . . .
H53 H 0.5511 0.4009 0.2651 0.027 Uiso 1 1 calc R U . . .
C71 C 0.6812(4) 0.2217(4) 0.16038(19) 0.0195(8) Uani 1 1 d . . . . .
C72 C 0.6395(4) 0.2332(4) 0.0994(2) 0.0222(9) Uani 1 1 d . . . . .
H72A H 0.6077 0.1852 0.0879 0.027 Uiso 1 1 calc R U . . .
C73 C 0.6444(4) 0.3122(4) 0.0570(2) 0.0238(9) Uani 1 1 d . . . . .
H73A H 0.6162 0.3188 0.0165 0.029 Uiso 1 1 calc R U . . .
C74 C 0.6913(4) 0.3834(4) 0.0737(2) 0.0222(9) Uani 1 1 d . . . . .
H74A H 0.6925 0.4402 0.0450 0.027 Uiso 1 1 calc R U . . .
C75 C 0.7354(4) 0.3703(4) 0.1317(2) 0.0190(8) Uani 1 1 d . . . . .
C76 C 0.7344(4) 0.2884(3) 0.17718(19) 0.0175(8) Uani 1 1 d . . . . .
C77 C 0.6639(4) 0.1406(3) 0.20212(19) 0.0180(8) Uani 1 1 d . . . . .
H77A H 0.6328 0.0961 0.1851 0.022 Uiso 1 1 calc R U . . .
C78 C 0.6664(4) 0.0372(4) 0.2944(2) 0.0189(8) Uani 1 1 d . . . . .
C79 C 0.5509(4) 0.0506(4) 0.3030(2) 0.0262(10) Uani 1 1 d . . . . .
H79A H 0.4839 0.1163 0.2849 0.031 Uiso 1 1 calc R U . . .
C80 C 0.5343(4) -0.0326(4) 0.3381(2) 0.0286(10) Uani 1 1 d . . . . .
H80A H 0.4562 -0.0246 0.3439 0.034 Uiso 1 1 calc R U . . .
C81 C 0.6330(4) -0.1274(4) 0.3646(2) 0.0284(10) Uani 1 1 d . . . . .
H81A H 0.6220 -0.1842 0.3888 0.034 Uiso 1 1 calc R U . . .
C82 C 0.7483(4) -0.1402(4) 0.3561(2) 0.0262(10) Uani 1 1 d . . . . .
H82A H 0.8151 -0.2062 0.3741 0.031 Uiso 1 1 calc R U . . .
C83 C 0.7660(4) -0.0572(4) 0.3215(2) 0.0205(8) Uani 1 1 d . . . . .
C84 C 0.8904(4) -0.0731(4) 0.3099(2) 0.0224(9) Uani 1 1 d . . . . .
H84A H 0.9490 -0.1432 0.3336 0.027 Uiso 1 1 calc R U . . .
H84B H 0.9105 -0.0842 0.2658 0.027 Uiso 1 1 calc R U . . .
C85 C 0.7741(5) 0.5293(4) 0.1113(2) 0.0263(10) Uani 1 1 d . . . . .
H85A H 0.8155 0.4983 0.0727 0.039 Uiso 1 1 calc R U . . .
H85B H 0.8111 0.5701 0.1298 0.039 Uiso 1 1 calc R U . . .
H85C H 0.6892 0.5831 0.1032 0.039 Uiso 1 1 calc R U . . .
N71 N 0.6865(3) 0.1230(3) 0.26020(17) 0.0190(7) Uani 1 1 d . . . . .
O71 O 0.7821(3) 0.2796(2) 0.23079(13) 0.0178(6) Uani 1 1 d . . . . .
O72 O 0.7838(3) 0.4359(3) 0.15281(13) 0.0208(6) Uani 1 1 d . . . . .
O73 O 0.8991(3) 0.0253(2) 0.32758(15) 0.0217(6) Uani 1 1 d . . . . .
H73 H 0.9703 0.0133 0.3469 0.026 Uiso 1 1 calc R U . . .
N91 N 0.6633(4) 0.6045(4) 0.2654(2) 0.0344(10) Uani 1 1 d . . . . .
O91 O 0.5454(5) 0.7159(5) 0.2650(3) 0.0829(18) Uani 1 1 d . . . . .
O92 O 0.7595(3) 0.6051(3) 0.24818(15) 0.0242(7) Uani 1 1 d . . . . .
O93 O 0.6663(3) 0.5093(3) 0.28268(15) 0.0246(7) Uani 1 1 d . . . . .
N101 N 1.2084(4) -0.1063(4) 0.3528(2) 0.0329(10) Uani 1 1 d . . . . .
O101 O 1.1743(4) -0.1728(4) 0.3793(2) 0.0558(12) Uani 1 1 d . . . . .
O102 O 1.3066(4) -0.1144(4) 0.3636(3) 0.0601(13) Uani 1 1 d . . . . .
O103 O 1.1354(4) -0.0296(4) 0.3160(2) 0.0459(10) Uani 1 1 d . . . . .
N111 N 1.3751(4) 0.3244(4) 0.0437(2) 0.0346(10) Uani 1 1 d . . . . .
O111 O 1.4268(4) 0.2734(4) -0.00272(19) 0.0486(11) Uani 1 1 d . . . . .
O112 O 1.3728(4) 0.2654(3) 0.09288(19) 0.0404(9) Uani 1 1 d . . . . .
O113 O 1.3255(4) 0.4306(3) 0.04427(19) 0.0412(9) Uani 1 1 d . . . . .
O1S O 0.6484(6) 0.3646(6) 0.5547(3) 0.106(2) Uiso 1 1 d D U . . .
C1S C 0.5388(7) 0.3567(7) 0.5608(4) 0.066(2) Uiso 1 1 d D U . . .
C2S C 1.380(2) -0.045(2) 0.1327(11) 0.072(6) Uiso 0.3333 1 d D U P A 1
O2S O 1.3904(14) 0.0248(13) 0.1718(7) 0.062(4) Uiso 0.3333 1 d D U P A 1
O3S O 1.605(2) -0.025(2) 0.1003(12) 0.130(8) Uiso 0.3333 1 d D U P B 2
C3S C 1.635(3) -0.113(2) 0.0618(13) 0.091(8) Uiso 0.3333 1 d D U P B 2
O4S O 1.5019(19) 0.0201(17) 0.1356(10) 0.094(6) Uiso 0.3333 1 d D U P C 3
C4S C 1.450(3) -0.052(3) 0.1375(19) 0.119(11) Uiso 0.3333 1 d D U P C 3
O1WS O 1.358(2) -0.0605(18) 0.0222(10) 0.070(6) Uiso 0.25 1 d . . P . .


_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
Ce O11 2.417(3) . ?
Ce O51 2.420(3) . ?
Ce O71 2.527(3) . ?
Ce O92 2.552(3) . ?
Ce O93 2.559(3) . ?
Ce O31 2.567(3) . ?
Ce O72 2.654(3) . ?
Ce O52 2.667(3) . ?
Ce O32 2.692(3) . ?
Ce O12 2.695(3) . ?
Ce N91 2.948(5) . ?
Co1 O11 2.043(3) . ?
Co1 O31 2.055(3) . ?
Co1 N31 2.055(4) . ?
Co1 N11 2.082(4) . ?
Co1 O33 2.188(3) . ?
Co1 O13 2.236(3) . ?
Co2 O51 2.024(3) . ?
Co2 N71 2.043(4) . ?
Co2 O71 2.072(3) . ?
Co2 N51 2.095(4) . ?
Co2 O53 2.187(3) . ?
Co2 O73 2.220(3) . ?
C11 C16 1.405(6) . ?
C11 C12 1.417(6) . ?
C11 C17 1.445(6) . ?
C12 C13 1.380(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(6) . ?
C14 H14A 0.9500 . ?
C15 O12 1.380(5) . ?
C15 C16 1.416(5) . ?
C16 O11 1.323(5) . ?
C17 N11 1.293(5) . ?
C17 H17A 0.9500 . ?
C18 C23 1.401(6) . ?
C18 C19 1.401(6) . ?
C18 N11 1.438(5) . ?
C19 C20 1.387(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.404(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.503(6) . ?
C24 O13 1.443(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O12 1.434(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O13 H13 0.9500 . ?
C31 C32 1.415(6) . ?
C31 C36 1.423(6) . ?
C31 C37 1.440(6) . ?
C32 C33 1.382(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.389(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.374(5) . ?
C34 H34A 0.9500 . ?
C35 O32 1.382(5) . ?
C35 C36 1.413(6) . ?
C36 O31 1.325(5) . ?
C37 N31 1.285(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.382(6) . ?
C38 C43 1.413(6) . ?
C38 N31 1.422(5) . ?
C39 C40 1.387(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.381(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.386(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.391(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.504(6) . ?
C44 O33 1.445(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O32 1.450(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O33 H33 0.9500 . ?
C51 C56 1.404(6) . ?
C51 C52 1.406(6) . ?
C51 C57 1.453(6) . ?
C52 C53 1.368(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.400(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.374(6) . ?
C54 H54A 0.9500 . ?
C55 O52 1.376(5) . ?
C55 C56 1.409(6) . ?
C56 O51 1.333(5) . ?
C57 N51 1.298(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.392(6) . ?
C58 C63 1.398(7) . ?
C58 N51 1.445(6) . ?
C59 C60 1.403(7) . ?
C59 H59A 0.9500 . ?
C60 C61 1.371(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.399(7) . ?
C61 H61A 0.9500 . ?
C62 C63 1.390(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.518(7) . ?
C64 O53 1.437(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O52 1.431(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O53 H53 0.9500 . ?
C71 C76 1.414(6) . ?
C71 C72 1.424(6) . ?
C71 C77 1.450(6) . ?
C72 C73 1.368(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.404(6) . ?
C73 H73A 0.9500 . ?
C74 C75 1.370(6) . ?
C74 H74A 0.9500 . ?
C75 O72 1.387(5) . ?
C75 C76 1.421(6) . ?
C76 O71 1.311(5) . ?
C77 N71 1.292(5) . ?
C77 H77A 0.9500 . ?
C78 C83 1.396(6) . ?
C78 C79 1.396(6) . ?
C78 N71 1.433(5) . ?
C79 C80 1.390(6) . ?
C79 H79A 0.9500 . ?
C80 C81 1.386(7) . ?
C80 H80A 0.9500 . ?
C81 C82 1.396(7) . ?
C81 H81A 0.9500 . ?
C82 C83 1.391(6) . ?
C82 H82A 0.9500 . ?
C83 C84 1.503(6) . ?
C84 O73 1.434(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 O72 1.438(5) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O73 H73 0.9500 . ?
N91 O92 1.267(5) . ?
N91 O93 1.271(5) . ?
N91 O91 1.513(7) . ?
N101 O102 1.228(6) . ?
N101 O101 1.253(6) . ?
N101 O103 1.256(6) . ?
N111 O113 1.231(6) . ?
N111 O111 1.236(6) . ?
N111 O112 1.291(6) . ?
O1S C1S 1.445(7) . ?
C2S O2S 1.351(10) . ?
O3S C3S 1.374(10) . ?
O4S C4S 1.384(10) . ?

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
O11 Ce O51 146.91(10) . . ?
O11 Ce O71 116.80(9) . . ?
O51 Ce O71 61.97(9) . . ?
O11 Ce O92 84.89(10) . . ?
O51 Ce O92 127.46(10) . . ?
O71 Ce O92 111.95(10) . . ?
O11 Ce O93 130.09(10) . . ?
O51 Ce O93 82.28(10) . . ?
O71 Ce O93 70.87(10) . . ?
O92 Ce O93 50.78(10) . . ?
O11 Ce O31 62.45(9) . . ?
O51 Ce O31 116.75(9) . . ?
O71 Ce O31 176.81(9) . . ?
O92 Ce O31 71.21(10) . . ?
O93 Ce O31 112.09(10) . . ?
O11 Ce O72 70.61(10) . . ?
O51 Ce O72 121.62(9) . . ?
O71 Ce O72 59.97(9) . . ?
O92 Ce O72 71.88(10) . . ?
O93 Ce O72 74.06(10) . . ?
O31 Ce O72 121.55(9) . . ?
O11 Ce O52 91.87(10) . . ?
O51 Ce O52 59.98(9) . . ?
O71 Ce O52 106.00(9) . . ?
O92 Ce O52 138.93(10) . . ?
O93 Ce O52 135.60(10) . . ?
O31 Ce O52 71.11(9) . . ?
O72 Ce O52 144.52(9) . . ?
O11 Ce O32 121.79(9) . . ?
O51 Ce O32 70.08(9) . . ?
O71 Ce O32 121.40(9) . . ?
O92 Ce O32 72.97(10) . . ?
O93 Ce O32 71.21(10) . . ?
O31 Ce O32 59.54(9) . . ?
O72 Ce O32 141.19(9) . . ?
O52 Ce O32 74.29(9) . . ?
O11 Ce O12 60.13(9) . . ?
O51 Ce O12 92.83(9) . . ?
O71 Ce O12 68.42(9) . . ?
O92 Ce O12 135.97(10) . . ?
O93 Ce O12 136.00(10) . . ?
O31 Ce O12 109.08(9) . . ?
O72 Ce O12 71.70(9) . . ?
O52 Ce O12 72.82(9) . . ?
O32 Ce O12 147.10(9) . . ?
O11 Ce N91 107.60(12) . . ?
O51 Ce N91 105.49(12) . . ?
O71 Ce N91 91.19(11) . . ?
O92 Ce N91 25.34(11) . . ?
O93 Ce N91 25.45(11) . . ?
O31 Ce N91 91.98(11) . . ?
O72 Ce N91 70.54(11) . . ?
O52 Ce N91 144.90(11) . . ?
O32 Ce N91 70.65(11) . . ?
O12 Ce N91 142.21(11) . . ?
O11 Co1 O31 78.27(11) . . ?
O11 Co1 N31 161.48(14) . . ?
O31 Co1 N31 90.03(13) . . ?
O11 Co1 N11 85.54(13) . . ?
O31 Co1 N11 153.94(13) . . ?
N31 Co1 N11 110.14(14) . . ?
O11 Co1 O33 86.57(12) . . ?
O31 Co1 O33 110.00(12) . . ?
N31 Co1 O33 84.00(13) . . ?
N11 Co1 O33 89.02(13) . . ?
O11 Co1 O13 105.34(12) . . ?
O31 Co1 O13 82.26(11) . . ?
N31 Co1 O13 86.98(13) . . ?
N11 Co1 O13 82.52(12) . . ?
O33 Co1 O13 164.71(12) . . ?
O51 Co2 N71 156.79(13) . . ?
O51 Co2 O71 76.94(12) . . ?
N71 Co2 O71 89.02(13) . . ?
O51 Co2 N51 85.42(13) . . ?
N71 Co2 N51 113.58(15) . . ?
O71 Co2 N51 153.12(13) . . ?
O51 Co2 O53 105.64(12) . . ?
N71 Co2 O53 90.01(13) . . ?
O71 Co2 O53 81.03(12) . . ?
N51 Co2 O53 84.47(13) . . ?
O51 Co2 O73 85.81(12) . . ?
N71 Co2 O73 81.86(13) . . ?
O71 Co2 O73 110.44(12) . . ?
N51 Co2 O73 87.98(13) . . ?
O53 Co2 O73 165.67(12) . . ?
C16 C11 C12 118.9(4) . . ?
C16 C11 C17 123.2(4) . . ?
C12 C11 C17 117.8(4) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
O12 C15 C14 125.3(4) . . ?
O12 C15 C16 113.5(4) . . ?
C14 C15 C16 121.2(4) . . ?
O11 C16 C11 123.9(4) . . ?
O11 C16 C15 117.2(4) . . ?
C11 C16 C15 119.0(4) . . ?
N11 C17 C11 125.2(4) . . ?
N11 C17 H17A 117.4 . . ?
C11 C17 H17A 117.4 . . ?
C23 C18 C19 120.6(4) . . ?
C23 C18 N11 118.4(4) . . ?
C19 C18 N11 121.0(4) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C18 118.4(4) . . ?
C22 C23 C24 119.7(4) . . ?
C18 C23 C24 121.5(4) . . ?
O13 C24 C23 111.1(4) . . ?
O13 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
O13 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 N11 C18 117.4(4) . . ?
C17 N11 Co1 123.4(3) . . ?
C18 N11 Co1 118.4(3) . . ?
C16 O11 Co1 122.4(3) . . ?
C16 O11 Ce 126.2(2) . . ?
Co1 O11 Ce 111.05(12) . . ?
C15 O12 C25 116.8(3) . . ?
C15 O12 Ce 115.9(2) . . ?
C25 O12 Ce 124.6(3) . . ?
C24 O13 Co1 122.6(2) . . ?
C24 O13 H13 118.7 . . ?
Co1 O13 H13 118.7 . . ?
C32 C31 C36 119.3(4) . . ?
C32 C31 C37 115.4(4) . . ?
C36 C31 C37 125.3(4) . . ?
C33 C32 C31 121.1(4) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 O32 123.4(4) . . ?
C34 C35 C36 122.2(4) . . ?
O32 C35 C36 114.4(3) . . ?
O31 C36 C35 118.3(4) . . ?
O31 C36 C31 124.3(4) . . ?
C35 C36 C31 117.4(4) . . ?
N31 C37 C31 126.0(4) . . ?
N31 C37 H37A 117.0 . . ?
C31 C37 H37A 117.0 . . ?
C39 C38 C43 121.0(4) . . ?
C39 C38 N31 122.3(4) . . ?
C43 C38 N31 116.5(4) . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C42 C43 C38 118.2(4) . . ?
C42 C43 C44 121.9(4) . . ?
C38 C43 C44 119.9(4) . . ?
O33 C44 C43 112.7(4) . . ?
O33 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
O33 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 N31 C38 119.5(4) . . ?
C37 N31 Co1 125.5(3) . . ?
C38 N31 Co1 114.9(3) . . ?
C36 O31 Co1 124.3(3) . . ?
C36 O31 Ce 126.1(3) . . ?
Co1 O31 Ce 105.11(11) . . ?
C35 O32 C45 115.8(3) . . ?
C35 O32 Ce 121.3(2) . . ?
C45 O32 Ce 122.0(2) . . ?
C44 O33 Co1 119.3(2) . . ?
C44 O33 H33 120.4 . . ?
Co1 O33 H33 120.4 . . ?
C56 C51 C52 118.6(4) . . ?
C56 C51 C57 122.4(4) . . ?
C52 C51 C57 119.0(4) . . ?
C53 C52 C51 121.3(4) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C54 C55 O52 126.4(4) . . ?
C54 C55 C56 120.6(4) . . ?
O52 C55 C56 113.0(4) . . ?
O51 C56 C51 123.6(4) . . ?
O51 C56 C55 116.9(4) . . ?
C51 C56 C55 119.4(4) . . ?
N51 C57 C51 125.3(4) . . ?
N51 C57 H57A 117.4 . . ?
C51 C57 H57A 117.4 . . ?
C59 C58 C63 121.4(4) . . ?
C59 C58 N51 120.8(4) . . ?
C63 C58 N51 117.8(4) . . ?
C58 C59 C60 118.7(5) . . ?
C58 C59 H59A 120.7 . . ?
C60 C59 H59A 120.7 . . ?
C61 C60 C59 120.7(5) . . ?
C61 C60 H60A 119.6 . . ?
C59 C60 H60A 119.6 . . ?
C60 C61 C62 119.9(5) . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C63 C62 C61 120.8(5) . . ?
C63 C62 H62A 119.6 . . ?
C61 C62 H62A 119.6 . . ?
C62 C63 C58 118.4(4) . . ?
C62 C63 C64 119.7(4) . . ?
C58 C63 C64 121.7(4) . . ?
O53 C64 C63 110.6(3) . . ?
O53 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
O53 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
O52 C65 H65A 109.5 . . ?
O52 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O52 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C57 N51 C58 118.6(4) . . ?
C57 N51 Co2 124.3(3) . . ?
C58 N51 Co2 116.9(3) . . ?
C56 O51 Co2 122.2(3) . . ?
C56 O51 Ce 124.9(2) . . ?
Co2 O51 Ce 112.09(12) . . ?
C55 O52 C65 117.9(4) . . ?
C55 O52 Ce 116.7(2) . . ?
C65 O52 Ce 124.7(3) . . ?
C64 O53 Co2 121.6(3) . . ?
C64 O53 H53 119.2 . . ?
Co2 O53 H53 119.2 . . ?
C76 C71 C72 120.0(4) . . ?
C76 C71 C77 124.1(4) . . ?
C72 C71 C77 116.0(4) . . ?
C73 C72 C71 121.2(4) . . ?
C73 C72 H72A 119.4 . . ?
C71 C72 H72A 119.4 . . ?
C72 C73 C74 119.7(4) . . ?
C72 C73 H73A 120.2 . . ?
C74 C73 H73A 120.2 . . ?
C75 C74 C73 119.6(4) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C74 C75 O72 124.2(4) . . ?
C74 C75 C76 123.1(4) . . ?
O72 C75 C76 112.7(4) . . ?
O71 C76 C71 124.8(4) . . ?
O71 C76 C75 118.8(4) . . ?
C71 C76 C75 116.4(4) . . ?
N71 C77 C71 126.3(4) . . ?
N71 C77 H77A 116.8 . . ?
C71 C77 H77A 116.8 . . ?
C83 C78 C79 121.3(4) . . ?
C83 C78 N71 117.3(4) . . ?
C79 C78 N71 121.3(4) . . ?
C80 C79 C78 119.7(4) . . ?
C80 C79 H79A 120.1 . . ?
C78 C79 H79A 120.1 . . ?
C81 C80 C79 119.3(4) . . ?
C81 C80 H80A 120.3 . . ?
C79 C80 H80A 120.3 . . ?
C80 C81 C82 120.8(4) . . ?
C80 C81 H81A 119.6 . . ?
C82 C81 H81A 119.6 . . ?
C83 C82 C81 120.5(4) . . ?
C83 C82 H82A 119.8 . . ?
C81 C82 H82A 119.8 . . ?
C82 C83 C78 118.3(4) . . ?
C82 C83 C84 120.7(4) . . ?
C78 C83 C84 120.8(4) . . ?
O73 C84 C83 111.0(3) . . ?
O73 C84 H84A 109.4 . . ?
C83 C84 H84A 109.4 . . ?
O73 C84 H84B 109.4 . . ?
C83 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
O72 C85 H85A 109.5 . . ?
O72 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O72 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C77 N71 C78 118.9(4) . . ?
C77 N71 Co2 126.9(3) . . ?
C78 N71 Co2 114.2(3) . . ?
C76 O71 Co2 126.2(3) . . ?
C76 O71 Ce 126.2(3) . . ?
Co2 O71 Ce 106.41(11) . . ?
C75 O72 C85 115.2(3) . . ?
C75 O72 Ce 121.6(2) . . ?
C85 O72 Ce 123.3(2) . . ?
C84 O73 Co2 122.1(3) . . ?
C84 O73 H73 119.0 . . ?
Co2 O73 H73 119.0 . . ?
O92 N91 O93 119.5(4) . . ?
O92 N91 O91 120.5(4) . . ?
O93 N91 O91 120.0(4) . . ?
O92 N91 Ce 59.6(2) . . ?
O93 N91 Ce 59.9(2) . . ?
O91 N91 Ce 177.6(3) . . ?
N91 O92 Ce 95.1(3) . . ?
N91 O93 Ce 94.6(3) . . ?
O102 N101 O101 121.6(5) . . ?
O102 N101 O103 122.3(5) . . ?
O101 N101 O103 116.1(5) . . ?
O113 N111 O111 121.7(5) . . ?
O113 N111 O112 118.9(4) . . ?
O111 N111 O112 119.5(5) . . ?

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
C16 C11 C12 C13 -0.8(7) . . . . ?
C17 C11 C12 C13 -177.0(5) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C14 C15 O12 179.5(4) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C12 C11 C16 O11 -179.0(4) . . . . ?
C17 C11 C16 O11 -3.1(7) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C17 C11 C16 C15 175.9(4) . . . . ?
O12 C15 C16 O11 -0.4(6) . . . . ?
C14 C15 C16 O11 179.8(4) . . . . ?
O12 C15 C16 C11 -179.5(4) . . . . ?
C14 C15 C16 C11 0.8(6) . . . . ?
C16 C11 C17 N11 12.0(7) . . . . ?
C12 C11 C17 N11 -172.0(4) . . . . ?
C23 C18 C19 C20 -3.4(7) . . . . ?
N11 C18 C19 C20 177.4(4) . . . . ?
C18 C19 C20 C21 1.7(7) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C21 C22 C23 C18 -0.8(7) . . . . ?
C21 C22 C23 C24 -174.5(4) . . . . ?
C19 C18 C23 C22 2.9(7) . . . . ?
N11 C18 C23 C22 -177.8(4) . . . . ?
C19 C18 C23 C24 176.5(4) . . . . ?
N11 C18 C23 C24 -4.2(6) . . . . ?
C22 C23 C24 O13 -129.5(4) . . . . ?
C18 C23 C24 O13 57.0(5) . . . . ?
C11 C17 N11 C18 -175.7(4) . . . . ?
C11 C17 N11 Co1 15.2(6) . . . . ?
C23 C18 N11 C17 132.8(4) . . . . ?
C19 C18 N11 C17 -47.9(6) . . . . ?
C23 C18 N11 Co1 -57.5(5) . . . . ?
C19 C18 N11 Co1 121.8(4) . . . . ?
C11 C16 O11 Co1 -31.9(5) . . . . ?
C15 C16 O11 Co1 149.1(3) . . . . ?
C11 C16 O11 Ce 155.7(3) . . . . ?
C15 C16 O11 Ce -23.3(5) . . . . ?
C14 C15 O12 C25 1.3(6) . . . . ?
C16 C15 O12 C25 -178.5(4) . . . . ?
C14 C15 O12 Ce -161.1(4) . . . . ?
C16 C15 O12 Ce 19.1(4) . . . . ?
C23 C24 O13 Co1 -45.8(4) . . . . ?
C36 C31 C32 C33 -3.4(6) . . . . ?
C37 C31 C32 C33 176.9(4) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C32 C33 C34 C35 1.5(7) . . . . ?
C33 C34 C35 O32 178.1(4) . . . . ?
C33 C34 C35 C36 -0.9(7) . . . . ?
C34 C35 C36 O31 178.9(4) . . . . ?
O32 C35 C36 O31 -0.2(5) . . . . ?
C34 C35 C36 C31 -1.7(6) . . . . ?
O32 C35 C36 C31 179.2(4) . . . . ?
C32 C31 C36 O31 -176.8(4) . . . . ?
C37 C31 C36 O31 2.9(7) . . . . ?
C32 C31 C36 C35 3.8(6) . . . . ?
C37 C31 C36 C35 -176.5(4) . . . . ?
C32 C31 C37 N31 -173.5(4) . . . . ?
C36 C31 C37 N31 6.8(7) . . . . ?
C43 C38 C39 C40 0.9(7) . . . . ?
N31 C38 C39 C40 -174.4(4) . . . . ?
C38 C39 C40 C41 0.9(8) . . . . ?
C39 C40 C41 C42 -2.0(8) . . . . ?
C40 C41 C42 C43 1.2(8) . . . . ?
C41 C42 C43 C38 0.6(7) . . . . ?
C41 C42 C43 C44 -177.6(5) . . . . ?
C39 C38 C43 C42 -1.7(7) . . . . ?
N31 C38 C43 C42 173.9(4) . . . . ?
C39 C38 C43 C44 176.6(4) . . . . ?
N31 C38 C43 C44 -7.9(6) . . . . ?
C42 C43 C44 O33 -120.5(5) . . . . ?
C38 C43 C44 O33 61.4(6) . . . . ?
C31 C37 N31 C38 179.8(4) . . . . ?
C31 C37 N31 Co1 4.0(6) . . . . ?
C39 C38 N31 C37 -59.8(6) . . . . ?
C43 C38 N31 C37 124.7(4) . . . . ?
C39 C38 N31 Co1 116.5(4) . . . . ?
C43 C38 N31 Co1 -59.0(5) . . . . ?
C35 C36 O31 Co1 158.1(3) . . . . ?
C31 C36 O31 Co1 -21.3(6) . . . . ?
C35 C36 O31 Ce 5.4(5) . . . . ?
C31 C36 O31 Ce -173.9(3) . . . . ?
C34 C35 O32 C45 7.6(6) . . . . ?
C36 C35 O32 C45 -173.3(4) . . . . ?
C34 C35 O32 Ce 176.4(3) . . . . ?
C36 C35 O32 Ce -4.5(5) . . . . ?
C43 C44 O33 Co1 -41.1(5) . . . . ?
C56 C51 C52 C53 -4.1(6) . . . . ?
C57 C51 C52 C53 177.5(4) . . . . ?
C51 C52 C53 C54 2.0(6) . . . . ?
C52 C53 C54 C55 2.0(6) . . . . ?
C53 C54 C55 O52 175.8(4) . . . . ?
C53 C54 C55 C56 -3.8(6) . . . . ?
C52 C51 C56 O51 -176.4(4) . . . . ?
C57 C51 C56 O51 2.0(6) . . . . ?
C52 C51 C56 C55 2.2(6) . . . . ?
C57 C51 C56 C55 -179.3(4) . . . . ?
C54 C55 C56 O51 -179.6(4) . . . . ?
O52 C55 C56 O51 0.8(5) . . . . ?
C54 C55 C56 C51 1.6(6) . . . . ?
O52 C55 C56 C51 -178.0(3) . . . . ?
C56 C51 C57 N51 14.3(7) . . . . ?
C52 C51 C57 N51 -167.3(4) . . . . ?
C63 C58 C59 C60 -1.2(7) . . . . ?
N51 C58 C59 C60 178.4(4) . . . . ?
C58 C59 C60 C61 1.4(8) . . . . ?
C59 C60 C61 C62 -0.8(8) . . . . ?
C60 C61 C62 C63 -0.1(7) . . . . ?
C61 C62 C63 C58 0.4(7) . . . . ?
C61 C62 C63 C64 -174.9(4) . . . . ?
C59 C58 C63 C62 0.3(7) . . . . ?
N51 C58 C63 C62 -179.3(4) . . . . ?
C59 C58 C63 C64 175.5(4) . . . . ?
N51 C58 C63 C64 -4.1(6) . . . . ?
C62 C63 C64 O53 -125.6(4) . . . . ?
C58 C63 C64 O53 59.2(5) . . . . ?
C51 C57 N51 C58 -177.4(4) . . . . ?
C51 C57 N51 Co2 7.8(6) . . . . ?
C59 C58 N51 C57 -51.0(6) . . . . ?
C63 C58 N51 C57 128.6(4) . . . . ?
C59 C58 N51 Co2 124.3(4) . . . . ?
C63 C58 N51 Co2 -56.1(5) . . . . ?
C51 C56 O51 Co2 -38.5(5) . . . . ?
C55 C56 O51 Co2 142.8(3) . . . . ?
C51 C56 O51 Ce 152.6(3) . . . . ?
C55 C56 O51 Ce -26.1(5) . . . . ?
C54 C55 O52 C65 11.6(6) . . . . ?
C56 C55 O52 C65 -168.8(4) . . . . ?
C54 C55 O52 Ce -159.3(3) . . . . ?
C56 C55 O52 Ce 20.3(4) . . . . ?
C63 C64 O53 Co2 -48.8(4) . . . . ?
C76 C71 C72 C73 -3.2(6) . . . . ?
C77 C71 C72 C73 176.0(4) . . . . ?
C71 C72 C73 C74 0.0(7) . . . . ?
C72 C73 C74 C75 2.2(7) . . . . ?
C73 C74 C75 O72 179.9(4) . . . . ?
C73 C74 C75 C76 -1.2(7) . . . . ?
C72 C71 C76 O71 -175.8(4) . . . . ?
C77 C71 C76 O71 5.1(7) . . . . ?
C72 C71 C76 C75 4.1(6) . . . . ?
C77 C71 C76 C75 -175.1(4) . . . . ?
C74 C75 C76 O71 177.9(4) . . . . ?
O72 C75 C76 O71 -3.1(5) . . . . ?
C74 C75 C76 C71 -2.0(6) . . . . ?
O72 C75 C76 C71 177.1(3) . . . . ?
C76 C71 C77 N71 4.7(7) . . . . ?
C72 C71 C77 N71 -174.5(4) . . . . ?
C83 C78 C79 C80 -1.4(7) . . . . ?
N71 C78 C79 C80 -177.9(4) . . . . ?
C78 C79 C80 C81 0.6(7) . . . . ?
C79 C80 C81 C82 -0.4(7) . . . . ?
C80 C81 C82 C83 0.9(7) . . . . ?
C81 C82 C83 C78 -1.6(7) . . . . ?
C81 C82 C83 C84 -177.4(4) . . . . ?
C79 C78 C83 C82 1.8(6) . . . . ?
N71 C78 C83 C82 178.5(4) . . . . ?
C79 C78 C83 C84 177.6(4) . . . . ?
N71 C78 C83 C84 -5.7(6) . . . . ?
C82 C83 C84 O73 -126.5(4) . . . . ?
C78 C83 C84 O73 57.8(5) . . . . ?
C71 C77 N71 C78 -178.6(4) . . . . ?
C71 C77 N71 Co2 0.9(6) . . . . ?
C83 C78 N71 C77 117.3(4) . . . . ?
C79 C78 N71 C77 -66.0(6) . . . . ?
C83 C78 N71 Co2 -62.3(4) . . . . ?
C79 C78 N71 Co2 114.4(4) . . . . ?
C71 C76 O71 Co2 -18.7(6) . . . . ?
C75 C76 O71 Co2 161.5(3) . . . . ?
C71 C76 O71 Ce 175.4(3) . . . . ?
C75 C76 O71 Ce -4.4(5) . . . . ?
C74 C75 O72 C85 6.1(6) . . . . ?
C76 C75 O72 C85 -172.9(4) . . . . ?
C74 C75 O72 Ce -172.3(3) . . . . ?
C76 C75 O72 Ce 8.7(4) . . . . ?
C83 C84 O73 Co2 -38.8(5) . . . . ?
O93 N91 O92 Ce 2.3(4) . . . . ?
O91 N91 O92 Ce -177.2(4) . . . . ?
O92 N91 O93 Ce -2.3(4) . . . . ?
O91 N91 O93 Ce 177.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C52 H52A O101 0.95 2.48 3.324(6) 148.5 2_756
C74 H74A O113 0.95 2.44 3.375(6) 166.9 2_765

_refine_diff_density_max         1.571
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_Co2Pr_sq
_database_code_depnum_ccdc_archive 'CCDC 1515472'
loop_
_audit_author_name
_audit_author_address
'Naushad Ahmed'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H56 Co2 N7 O21 Pr'
_chemical_formula_weight         1469.88

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'
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.746(3)
_cell_length_b                   13.250(3)
_cell_length_c                   21.758(6)
_cell_angle_alpha                92.052(11)
_cell_angle_beta                 92.0120(10)
_cell_angle_gamma                118.729(16)
_cell_volume                     3214.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10046
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      29.3

_exptl_crystal_description       Needle
_exptl_crystal_colour            'orange Red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.336
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            55892
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17178
_reflns_number_gt                15342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+8.2359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17178
_refine_ls_number_parameters     822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pr Pr 0.22428(2) 0.11453(2) 0.26092(2) 0.01419(6) Uani 1 1 d . . . . .
Co2 Co -0.09648(4) -0.02217(4) 0.21215(2) 0.01426(10) Uani 1 1 d . . . . .
Co1 Co 0.54359(4) 0.29493(4) 0.31096(2) 0.01485(10) Uani 1 1 d . . . . .
C11 C -0.1538(3) -0.0954(3) 0.35860(15) 0.0161(7) Uani 1 1 d . . . . .
C12 C -0.1839(3) -0.1433(3) 0.41676(16) 0.0180(7) Uani 1 1 d . . . . .
H12A H -0.2655 -0.1816 0.4267 0.022 Uiso 1 1 calc R U . . .
C13 C -0.0974(3) -0.1355(3) 0.45899(16) 0.0206(8) Uani 1 1 d . . . . .
H13A H -0.1193 -0.1690 0.4975 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0232(3) -0.0782(3) 0.44506(16) 0.0191(7) Uani 1 1 d . . . . .
H14A H 0.0832 -0.0739 0.4738 0.023 Uiso 1 1 calc R U . . .
C15 C 0.0547(3) -0.0279(3) 0.38965(16) 0.0161(7) Uani 1 1 d . . . . .
C16 C -0.0318(3) -0.0339(3) 0.34448(15) 0.0145(7) Uani 1 1 d . . . . .
C17 C -0.2541(3) -0.1152(3) 0.31727(16) 0.0178(7) Uani 1 1 d . . . . .
H17A H -0.3314 -0.1511 0.3333 0.021 Uiso 1 1 calc R U . . .
C18 C -0.3560(3) -0.1138(3) 0.22524(17) 0.0190(7) Uani 1 1 d . . . . .
C19 C -0.4509(3) -0.2255(3) 0.21608(18) 0.0225(8) Uani 1 1 d . . . . .
H19A H -0.4498 -0.2870 0.2367 0.027 Uiso 1 1 calc R U . . .
C20 C -0.5477(4) -0.2456(4) 0.17613(19) 0.0270(9) Uani 1 1 d . . . . .
H20A H -0.6130 -0.3216 0.1693 0.032 Uiso 1 1 calc R U . . .
C21 C -0.5495(4) -0.1560(4) 0.14624(19) 0.0294(9) Uani 1 1 d . . . . .
H21A H -0.6152 -0.1710 0.1185 0.035 Uiso 1 1 calc R U . . .
C22 C -0.4557(3) -0.0443(4) 0.15665(19) 0.0268(9) Uani 1 1 d . . . . .
H22A H -0.4582 0.0169 0.1364 0.032 Uiso 1 1 calc R U . . .
C23 C -0.3572(3) -0.0212(3) 0.19696(18) 0.0217(8) Uani 1 1 d . . . . .
C24 C -0.2559(3) 0.0998(3) 0.21111(19) 0.0232(8) Uani 1 1 d . . . . .
H24A H -0.2742 0.1544 0.1895 0.028 Uiso 1 1 calc R U . . .
H24B H -0.2500 0.1192 0.2559 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2615(3) 0.0308(4) 0.41548(18) 0.0251(8) Uani 1 1 d . . . . .
H25A H 0.2593 0.0645 0.4559 0.038 Uiso 1 1 calc R U . . .
H25B H 0.3413 0.0755 0.3998 0.038 Uiso 1 1 calc R U . . .
H25C H 0.2443 -0.0491 0.4193 0.038 Uiso 1 1 calc R U . . .
N11 N -0.2480(3) -0.0885(3) 0.26075(14) 0.0176(6) Uani 1 1 d . . . . .
O11 O 0.0072(2) 0.0189(2) 0.29262(11) 0.0160(5) Uani 1 1 d . . . . .
O12 O 0.1725(2) 0.0331(2) 0.37314(11) 0.0175(5) Uani 1 1 d . . . . .
O13 O -0.1420(2) 0.1138(2) 0.19285(12) 0.0185(5) Uani 1 1 d . . . . .
H13 H -0.0882 0.1803 0.1729 0.022 Uiso 1 1 calc R U . . .
C31 C 0.0094(3) 0.0988(3) 0.08009(16) 0.0161(7) Uani 1 1 d . . . . .
C32 C 0.0370(3) 0.1658(3) 0.02748(16) 0.0179(7) Uani 1 1 d . . . . .
H32A H -0.0152 0.1367 -0.0086 0.021 Uiso 1 1 calc R U . . .
C33 C 0.1372(3) 0.2714(3) 0.02789(17) 0.0200(7) Uani 1 1 d . . . . .
H33A H 0.1537 0.3150 -0.0076 0.024 Uiso 1 1 calc R U . . .
C34 C 0.2158(3) 0.3155(3) 0.08050(17) 0.0198(7) Uani 1 1 d . . . . .
H34A H 0.2855 0.3888 0.0808 0.024 Uiso 1 1 calc R U . . .
C35 C 0.1907(3) 0.2513(3) 0.13187(15) 0.0154(7) Uani 1 1 d . . . . .
C36 C 0.0874(3) 0.1426(3) 0.13320(15) 0.0130(6) Uani 1 1 d . . . . .
C37 C -0.0946(3) -0.0158(3) 0.07523(16) 0.0164(7) Uani 1 1 d . . . . .
H37A H -0.1325 -0.0448 0.0354 0.020 Uiso 1 1 calc R U . . .
C38 C -0.2384(3) -0.1950(3) 0.10502(16) 0.0171(7) Uani 1 1 d . . . . .
C39 C -0.3360(3) -0.2120(3) 0.06665(16) 0.0186(7) Uani 1 1 d . . . . .
H39A H -0.3400 -0.1477 0.0513 0.022 Uiso 1 1 calc R U . . .
C40 C -0.4275(3) -0.3229(3) 0.05085(17) 0.0215(8) Uani 1 1 d . . . . .
H40A H -0.4931 -0.3346 0.0239 0.026 Uiso 1 1 calc R U . . .
C41 C -0.4230(3) -0.4168(3) 0.07455(17) 0.0238(8) Uani 1 1 d . . . . .
H41A H -0.4848 -0.4928 0.0633 0.029 Uiso 1 1 calc R U . . .
C42 C -0.3272(3) -0.3992(3) 0.11500(17) 0.0210(8) Uani 1 1 d . . . . .
H42A H -0.3256 -0.4636 0.1319 0.025 Uiso 1 1 calc R U . . .
C43 C -0.2344(3) -0.2889(3) 0.13087(16) 0.0186(7) Uani 1 1 d . . . . .
C44 C -0.1263(3) -0.2729(3) 0.17033(17) 0.0193(7) Uani 1 1 d . . . . .
H44A H -0.1422 -0.3481 0.1856 0.023 Uiso 1 1 calc R U . . .
H44B H -0.0561 -0.2455 0.1448 0.023 Uiso 1 1 calc R U . . .
C45 C 0.3660(4) 0.3962(3) 0.18989(19) 0.0255(9) Uani 1 1 d . . . . .
H45A H 0.4086 0.4107 0.2303 0.038 Uiso 1 1 calc R U . . .
H45B H 0.4187 0.3985 0.1576 0.038 Uiso 1 1 calc R U . . .
H45C H 0.3421 0.4554 0.1838 0.038 Uiso 1 1 calc R U . . .
N31 N -0.1398(3) -0.0815(2) 0.12009(13) 0.0149(6) Uani 1 1 d . . . . .
O31 O 0.0714(2) 0.0861(2) 0.18456(11) 0.0155(5) Uani 1 1 d . . . . .
O32 O 0.2605(2) 0.2840(2) 0.18685(11) 0.0188(5) Uani 1 1 d . . . . .
O33 O -0.0995(2) -0.1920(2) 0.22164(11) 0.0175(5) Uani 1 1 d . . . . .
H33 H -0.0823 -0.2107 0.2611 0.021 Uiso 1 1 calc R U . . .
C51 C 0.5964(3) 0.2771(3) 0.15939(16) 0.0165(7) Uani 1 1 d . . . . .
C52 C 0.6251(3) 0.2642(3) 0.09834(16) 0.0194(7) Uani 1 1 d . . . . .
H52A H 0.7042 0.3121 0.0863 0.023 Uiso 1 1 calc R U . . .
C53 C 0.5411(3) 0.1838(3) 0.05600(16) 0.0204(8) Uani 1 1 d . . . . .
H53A H 0.5626 0.1761 0.0154 0.025 Uiso 1 1 calc R U . . .
C54 C 0.4235(3) 0.1130(3) 0.07294(16) 0.0179(7) Uani 1 1 d . . . . .
H54A H 0.3657 0.0556 0.0444 0.022 Uiso 1 1 calc R U . . .
C55 C 0.3929(3) 0.1278(3) 0.13148(16) 0.0155(7) Uani 1 1 d . . . . .
C56 C 0.4766(3) 0.2102(3) 0.17648(15) 0.0155(7) Uani 1 1 d . . . . .
C57 C 0.6947(3) 0.3578(3) 0.20104(16) 0.0171(7) Uani 1 1 d . . . . .
H57A H 0.7701 0.4015 0.1840 0.020 Uiso 1 1 calc R U . . .
C58 C 0.7957(3) 0.4612(3) 0.29338(16) 0.0172(7) Uani 1 1 d . . . . .
C59 C 0.8969(3) 0.4473(3) 0.30165(18) 0.0214(8) Uani 1 1 d . . . . .
H59A H 0.8979 0.3816 0.2834 0.026 Uiso 1 1 calc R U . . .
C60 C 0.9956(3) 0.5297(3) 0.33653(18) 0.0243(8) Uani 1 1 d . . . . .
H60A H 1.0652 0.5212 0.3419 0.029 Uiso 1 1 calc R U . . .
C61 C 0.9934(3) 0.6252(3) 0.36393(18) 0.0235(8) Uani 1 1 d . . . . .
H61A H 1.0612 0.6814 0.3882 0.028 Uiso 1 1 calc R U . . .
C62 C 0.8915(3) 0.6383(3) 0.35568(18) 0.0228(8) Uani 1 1 d . . . . .
H62A H 0.8909 0.7042 0.3739 0.027 Uiso 1 1 calc R U . . .
C63 C 0.7910(3) 0.5557(3) 0.32099(16) 0.0174(7) Uani 1 1 d . . . . .
C64 C 0.6829(3) 0.5730(3) 0.30941(18) 0.0211(8) Uani 1 1 d . . . . .
H64A H 0.6952 0.6436 0.3329 0.025 Uiso 1 1 calc R U . . .
H64B H 0.6735 0.5831 0.2651 0.025 Uiso 1 1 calc R U . . .
C65 C 0.1953(3) -0.0309(3) 0.11095(17) 0.0221(8) Uani 1 1 d . . . . .
H65A H 0.1814 0.0000 0.0731 0.033 Uiso 1 1 calc R U . . .
H65B H 0.1194 -0.0741 0.1306 0.033 Uiso 1 1 calc R U . . .
H65C H 0.2282 -0.0824 0.1008 0.033 Uiso 1 1 calc R U . . .
N51 N 0.6891(3) 0.3757(3) 0.25919(13) 0.0157(6) Uani 1 1 d . . . . .
O51 O 0.4378(2) 0.2198(2) 0.23085(10) 0.0159(5) Uani 1 1 d . . . . .
O52 O 0.2793(2) 0.0630(2) 0.15270(11) 0.0177(5) Uani 1 1 d . . . . .
O53 O 0.5762(2) 0.4751(2) 0.32800(12) 0.0195(5) Uani 1 1 d . . . . .
H53 H 0.5180 0.4876 0.3481 0.023 Uiso 1 1 calc R U . . .
C71 C 0.4270(3) 0.3298(3) 0.44075(16) 0.0173(7) Uani 1 1 d . . . . .
C72 C 0.3918(3) 0.3744(3) 0.49111(16) 0.0192(7) Uani 1 1 d . . . . .
H72A H 0.4365 0.3932 0.5296 0.023 Uiso 1 1 calc R U . . .
C73 C 0.2928(3) 0.3907(3) 0.48493(17) 0.0214(8) Uani 1 1 d . . . . .
H73A H 0.2719 0.4233 0.5188 0.026 Uiso 1 1 calc R U . . .
C74 C 0.2228(3) 0.3598(3) 0.42912(17) 0.0202(7) Uani 1 1 d . . . . .
H74A H 0.1566 0.3738 0.4247 0.024 Uiso 1 1 calc R U . . .
C75 C 0.2514(3) 0.3090(3) 0.38097(16) 0.0166(7) Uani 1 1 d . . . . .
C76 C 0.3547(3) 0.2947(3) 0.38547(15) 0.0152(7) Uani 1 1 d . . . . .
C77 C 0.5340(3) 0.3176(3) 0.44878(16) 0.0196(7) Uani 1 1 d . . . . .
H77A H 0.5672 0.3259 0.4896 0.023 Uiso 1 1 calc R U . . .
C78 C 0.6903(3) 0.2824(3) 0.42089(17) 0.0210(8) Uani 1 1 d . . . . .
C79 C 0.7857(4) 0.3632(4) 0.45973(18) 0.0255(8) Uani 1 1 d . . . . .
H79A H 0.7845 0.4301 0.4761 0.031 Uiso 1 1 calc R U . . .
C80 C 0.8827(4) 0.3454(4) 0.4744(2) 0.0303(10) Uani 1 1 d . . . . .
H80A H 0.9472 0.3999 0.5012 0.036 Uiso 1 1 calc R U . . .
C81 C 0.8857(4) 0.2488(4) 0.4500(2) 0.0297(9) Uani 1 1 d . . . . .
H81A H 0.9517 0.2367 0.4603 0.036 Uiso 1 1 calc R U . . .
C82 C 0.7917(3) 0.1697(4) 0.41062(19) 0.0259(8) Uani 1 1 d . . . . .
H82A H 0.7945 0.1041 0.3935 0.031 Uiso 1 1 calc R U . . .
C83 C 0.6928(3) 0.1852(3) 0.39564(17) 0.0211(8) Uani 1 1 d . . . . .
C84 C 0.5870(3) 0.0919(3) 0.35761(18) 0.0231(8) Uani 1 1 d . . . . .
H84A H 0.6054 0.0301 0.3445 0.028 Uiso 1 1 calc R U . . .
H84B H 0.5165 0.0579 0.3830 0.028 Uiso 1 1 calc R U . . .
C85 C 0.0956(4) 0.2976(4) 0.3102(2) 0.0309(9) Uani 1 1 d . . . . .
H85A H 0.0579 0.2637 0.2693 0.046 Uiso 1 1 calc R U . . .
H85B H 0.0351 0.2677 0.3410 0.046 Uiso 1 1 calc R U . . .
H85C H 0.1307 0.3817 0.3106 0.046 Uiso 1 1 calc R U . . .
N71 N 0.5874(3) 0.2965(3) 0.40503(13) 0.0170(6) Uani 1 1 d . . . . .
O71 O 0.3751(2) 0.2444(2) 0.33659(11) 0.0156(5) Uani 1 1 d . . . . .
O72 O 0.1884(2) 0.2681(2) 0.32466(11) 0.0181(5) Uani 1 1 d . . . . .
O73 O 0.5592(2) 0.1375(2) 0.30393(12) 0.0190(5) Uani 1 1 d . . . . .
H73 H 0.5475 0.0984 0.2648 0.023 Uiso 1 1 calc R U . . .
N91 N 0.2327(3) -0.1019(3) 0.26568(17) 0.0319(8) Uani 1 1 d . . . . .
O91 O 0.2383(5) -0.2143(4) 0.2658(2) 0.0800(15) Uani 1 1 d . . . . .
O92 O 0.1357(2) -0.1025(2) 0.24841(12) 0.0210(5) Uani 1 1 d . . . . .
O93 O 0.3250(2) -0.0079(2) 0.28246(12) 0.0208(5) Uani 1 1 d . . . . .
N101 N -0.1990(3) 0.1761(3) 0.04549(15) 0.0248(7) Uani 1 1 d . . . . .
O101 O -0.1377(3) 0.2346(2) 0.09424(13) 0.0267(6) Uani 1 1 d . . . . .
O102 O -0.2545(3) 0.0688(2) 0.04602(14) 0.0289(6) Uani 1 1 d . . . . .
O103 O -0.2016(3) 0.2263(3) -0.00131(14) 0.0351(7) Uani 1 1 d . . . . .
N111 N 0.3994(3) 0.6072(3) 0.35280(17) 0.0297(8) Uani 1 1 d . . . . .
O111 O 0.3955(3) 0.5301(3) 0.31567(16) 0.0411(8) Uani 1 1 d . . . . .
O113 O 0.4998(3) 0.6740(3) 0.37961(17) 0.0504(10) Uani 1 1 d . . . . .
O112 O 0.3099(3) 0.6159(3) 0.3630(2) 0.0577(11) 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
Pr O31 2.392(2) . ?
Pr O71 2.400(2) . ?
Pr O51 2.515(3) . ?
Pr O92 2.534(3) . ?
Pr O93 2.552(3) . ?
Pr O11 2.562(2) . ?
Pr O52 2.639(3) . ?
Pr O72 2.648(3) . ?
Pr O32 2.677(3) . ?
Pr O12 2.679(2) . ?
Pr N91 2.926(4) . ?
Co2 O11 2.046(2) . ?
Co2 O31 2.049(2) . ?
Co2 N11 2.049(3) . ?
Co2 N31 2.080(3) . ?
Co2 O13 2.191(3) . ?
Co2 O33 2.249(3) . ?
Co1 O71 2.025(2) . ?
Co1 N51 2.044(3) . ?
Co1 O51 2.066(2) . ?
Co1 N71 2.099(3) . ?
Co1 O73 2.190(3) . ?
Co1 O53 2.231(3) . ?
C11 C16 1.418(5) . ?
C11 C12 1.418(5) . ?
C11 C17 1.447(5) . ?
C12 C13 1.372(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14A 0.9500 . ?
C15 O12 1.389(4) . ?
C15 C16 1.422(5) . ?
C16 O11 1.331(4) . ?
C17 N11 1.286(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(5) . ?
C18 C23 1.399(5) . ?
C18 N11 1.438(5) . ?
C19 C20 1.393(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.405(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.509(6) . ?
C24 O13 1.445(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O12 1.449(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O13 H13 0.9500 . ?
C31 C36 1.407(5) . ?
C31 C32 1.422(5) . ?
C31 C37 1.455(5) . ?
C32 C33 1.367(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.401(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H34A 0.9500 . ?
C35 O32 1.389(4) . ?
C35 C36 1.411(5) . ?
C36 O31 1.334(4) . ?
C37 N31 1.289(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.393(5) . ?
C38 C43 1.405(5) . ?
C38 N31 1.438(4) . ?
C39 C40 1.387(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.389(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.398(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.518(5) . ?
C44 O33 1.431(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O32 1.444(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O33 H33 0.9500 . ?
C51 C52 1.416(5) . ?
C51 C56 1.421(5) . ?
C51 C57 1.448(5) . ?
C52 C53 1.376(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.405(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.380(5) . ?
C54 H54A 0.9500 . ?
C55 O52 1.387(4) . ?
C55 C56 1.421(5) . ?
C56 O51 1.323(4) . ?
C57 N51 1.290(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.394(5) . ?
C58 C63 1.398(5) . ?
C58 N51 1.439(4) . ?
C59 C60 1.380(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.392(6) . ?
C60 H60A 0.9500 . ?
C61 C62 1.397(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.391(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.515(5) . ?
C64 O53 1.441(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O52 1.446(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O53 H53 0.9500 . ?
C71 C76 1.408(5) . ?
C71 C72 1.412(5) . ?
C71 C77 1.454(5) . ?
C72 C73 1.381(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.406(5) . ?
C73 H73A 0.9500 . ?
C74 C75 1.377(5) . ?
C74 H74A 0.9500 . ?
C75 O72 1.380(4) . ?
C75 C76 1.418(5) . ?
C76 O71 1.334(4) . ?
C77 N71 1.287(5) . ?
C77 H77A 0.9500 . ?
C78 C83 1.397(6) . ?
C78 C79 1.397(5) . ?
C78 N71 1.442(5) . ?
C79 C80 1.394(6) . ?
C79 H79A 0.9500 . ?
C80 C81 1.386(6) . ?
C80 H80A 0.9500 . ?
C81 C82 1.388(6) . ?
C81 H81A 0.9500 . ?
C82 C83 1.401(5) . ?
C82 H82A 0.9500 . ?
C83 C84 1.508(5) . ?
C84 O73 1.442(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 O72 1.441(4) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O73 H73 0.9500 . ?
N91 O93 1.263(4) . ?
N91 O92 1.276(4) . ?
N91 O91 1.526(6) . ?
N101 O103 1.244(4) . ?
N101 O102 1.247(4) . ?
N101 O101 1.280(4) . ?
N111 O112 1.226(5) . ?
N111 O113 1.258(5) . ?
N111 O111 1.261(5) . ?

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
O31 Pr O71 147.08(9) . . ?
O31 Pr O51 117.25(8) . . ?
O71 Pr O51 61.72(8) . . ?
O31 Pr O92 84.54(8) . . ?
O71 Pr O92 127.54(8) . . ?
O51 Pr O92 112.51(8) . . ?
O31 Pr O93 130.20(8) . . ?
O71 Pr O93 82.06(8) . . ?
O51 Pr O93 70.79(8) . . ?
O92 Pr O93 51.27(8) . . ?
O31 Pr O11 62.24(8) . . ?
O71 Pr O11 116.65(8) . . ?
O51 Pr O11 176.60(8) . . ?
O92 Pr O11 70.88(8) . . ?
O93 Pr O11 112.24(8) . . ?
O31 Pr O52 70.60(8) . . ?
O71 Pr O52 121.91(8) . . ?
O51 Pr O52 60.53(8) . . ?
O92 Pr O52 71.91(8) . . ?
O93 Pr O52 74.12(8) . . ?
O11 Pr O52 121.35(8) . . ?
O31 Pr O72 91.33(8) . . ?
O71 Pr O72 60.49(8) . . ?
O51 Pr O72 106.01(8) . . ?
O92 Pr O72 138.54(8) . . ?
O93 Pr O72 135.98(8) . . ?
O11 Pr O72 70.79(8) . . ?
O52 Pr O72 144.37(8) . . ?
O31 Pr O32 60.55(8) . . ?
O71 Pr O32 92.76(8) . . ?
O51 Pr O32 68.25(8) . . ?
O92 Pr O32 136.09(8) . . ?
O93 Pr O32 135.77(8) . . ?
O11 Pr O32 109.27(8) . . ?
O52 Pr O32 71.79(8) . . ?
O72 Pr O32 72.59(8) . . ?
O31 Pr O12 122.02(8) . . ?
O71 Pr O12 69.76(8) . . ?
O51 Pr O12 120.71(7) . . ?
O92 Pr O12 72.73(8) . . ?
O93 Pr O12 70.72(8) . . ?
O11 Pr O12 60.01(7) . . ?
O52 Pr O12 140.74(8) . . ?
O72 Pr O12 74.89(8) . . ?
O32 Pr O12 147.44(8) . . ?
O31 Pr N91 107.68(10) . . ?
O71 Pr N91 105.24(10) . . ?
O51 Pr N91 91.34(10) . . ?
O92 Pr N91 25.77(9) . . ?
O93 Pr N91 25.51(9) . . ?
O11 Pr N91 91.99(9) . . ?
O52 Pr N91 70.64(9) . . ?
O72 Pr N91 144.98(9) . . ?
O32 Pr N91 142.37(9) . . ?
O12 Pr N91 70.11(9) . . ?
O11 Co2 O31 77.55(9) . . ?
O11 Co2 N11 90.15(11) . . ?
O31 Co2 N11 161.70(11) . . ?
O11 Co2 N31 153.44(11) . . ?
O31 Co2 N31 85.88(10) . . ?
N11 Co2 N31 110.19(12) . . ?
O11 Co2 O13 110.41(10) . . ?
O31 Co2 O13 87.16(10) . . ?
N11 Co2 O13 84.48(11) . . ?
N31 Co2 O13 89.07(11) . . ?
O11 Co2 O33 81.82(10) . . ?
O31 Co2 O33 104.70(10) . . ?
N11 Co2 O33 86.61(11) . . ?
N31 Co2 O33 82.51(10) . . ?
O13 Co2 O33 164.83(10) . . ?
O71 Co1 N51 156.51(11) . . ?
O71 Co1 O51 76.15(10) . . ?
N51 Co1 O51 89.11(11) . . ?
O71 Co1 N71 85.68(11) . . ?
N51 Co1 N71 113.94(12) . . ?
O51 Co1 N71 152.74(11) . . ?
O71 Co1 O73 105.48(10) . . ?
N51 Co1 O73 89.90(11) . . ?
O51 Co1 O73 81.24(10) . . ?
N71 Co1 O73 84.31(11) . . ?
O71 Co1 O53 86.26(10) . . ?
N51 Co1 O53 81.95(11) . . ?
O51 Co1 O53 110.74(10) . . ?
N71 Co1 O53 87.77(11) . . ?
O73 Co1 O53 165.25(10) . . ?
C16 C11 C12 119.6(3) . . ?
C16 C11 C17 124.8(3) . . ?
C12 C11 C17 115.5(3) . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 O12 123.3(3) . . ?
C14 C15 C16 122.3(3) . . ?
O12 C15 C16 114.4(3) . . ?
O11 C16 C11 124.9(3) . . ?
O11 C16 C15 118.1(3) . . ?
C11 C16 C15 117.0(3) . . ?
N11 C17 C11 125.8(3) . . ?
N11 C17 H17A 117.1 . . ?
C11 C17 H17A 117.1 . . ?
C19 C18 C23 121.8(3) . . ?
C19 C18 N11 121.8(3) . . ?
C23 C18 N11 116.3(3) . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 H19A 120.6 . . ?
C20 C19 H19A 120.6 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C18 C23 C22 118.1(4) . . ?
C18 C23 C24 120.1(3) . . ?
C22 C23 C24 121.8(4) . . ?
O13 C24 C23 112.6(3) . . ?
O13 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
O13 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 N11 C18 119.4(3) . . ?
C17 N11 Co2 125.7(3) . . ?
C18 N11 Co2 114.7(2) . . ?
C16 O11 Co2 123.8(2) . . ?
C16 O11 Pr 125.8(2) . . ?
Co2 O11 Pr 105.54(9) . . ?
C15 O12 C25 115.5(3) . . ?
C15 O12 Pr 121.2(2) . . ?
C25 O12 Pr 122.3(2) . . ?
C24 O13 Co2 118.4(2) . . ?
C24 O13 H13 120.8 . . ?
Co2 O13 H13 120.8 . . ?
C36 C31 C32 118.9(3) . . ?
C36 C31 C37 122.6(3) . . ?
C32 C31 C37 118.3(3) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 O32 125.4(3) . . ?
C34 C35 C36 121.9(3) . . ?
O32 C35 C36 112.7(3) . . ?
O31 C36 C31 123.9(3) . . ?
O31 C36 C35 117.7(3) . . ?
C31 C36 C35 118.4(3) . . ?
N31 C37 C31 125.9(3) . . ?
N31 C37 H37A 117.0 . . ?
C31 C37 H37A 117.0 . . ?
C39 C38 C43 120.6(3) . . ?
C39 C38 N31 121.4(3) . . ?
C43 C38 N31 118.0(3) . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C42 C43 C38 118.5(3) . . ?
C42 C43 C44 119.8(3) . . ?
C38 C43 C44 121.5(3) . . ?
O33 C44 C43 111.8(3) . . ?
O33 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
O33 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 N31 C38 117.3(3) . . ?
C37 N31 Co2 122.9(2) . . ?
C38 N31 Co2 118.9(2) . . ?
C36 O31 Co2 121.6(2) . . ?
C36 O31 Pr 126.1(2) . . ?
Co2 O31 Pr 111.79(10) . . ?
C35 O32 C45 116.0(3) . . ?
C35 O32 Pr 116.2(2) . . ?
C45 O32 Pr 125.2(2) . . ?
C44 O33 Co2 122.4(2) . . ?
C44 O33 H33 118.8 . . ?
Co2 O33 H33 118.8 . . ?
C52 C51 C56 119.4(3) . . ?
C52 C51 C57 116.4(3) . . ?
C56 C51 C57 124.3(3) . . ?
C53 C52 C51 121.5(3) . . ?
C53 C52 H52A 119.2 . . ?
C51 C52 H52A 119.2 . . ?
C52 C53 C54 119.9(3) . . ?
C52 C53 H53A 120.1 . . ?
C54 C53 H53A 120.1 . . ?
C55 C54 C53 119.3(3) . . ?
C55 C54 H54A 120.3 . . ?
C53 C54 H54A 120.3 . . ?
C54 C55 O52 123.9(3) . . ?
C54 C55 C56 122.6(3) . . ?
O52 C55 C56 113.4(3) . . ?
O51 C56 C55 118.1(3) . . ?
O51 C56 C51 124.7(3) . . ?
C55 C56 C51 117.2(3) . . ?
N51 C57 C51 125.9(3) . . ?
N51 C57 H57A 117.0 . . ?
C51 C57 H57A 117.0 . . ?
C59 C58 C63 121.3(3) . . ?
C59 C58 N51 121.6(3) . . ?
C63 C58 N51 117.0(3) . . ?
C60 C59 C58 119.6(4) . . ?
C60 C59 H59A 120.2 . . ?
C58 C59 H59A 120.2 . . ?
C59 C60 C61 120.1(4) . . ?
C59 C60 H60A 119.9 . . ?
C61 C60 H60A 119.9 . . ?
C60 C61 C62 120.0(4) . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C63 C62 C61 120.6(4) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C62 C63 C58 118.4(3) . . ?
C62 C63 C64 120.5(3) . . ?
C58 C63 C64 120.9(3) . . ?
O53 C64 C63 110.3(3) . . ?
O53 C64 H64A 109.6 . . ?
C63 C64 H64A 109.6 . . ?
O53 C64 H64B 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
O52 C65 H65A 109.5 . . ?
O52 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O52 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C57 N51 C58 118.4(3) . . ?
C57 N51 Co1 127.4(3) . . ?
C58 N51 Co1 114.2(2) . . ?
C56 O51 Co1 125.9(2) . . ?
C56 O51 Pr 126.0(2) . . ?
Co1 O51 Pr 106.92(10) . . ?
C55 O52 C65 115.2(3) . . ?
C55 O52 Pr 121.2(2) . . ?
C65 O52 Pr 123.6(2) . . ?
C64 O53 Co1 121.8(2) . . ?
C64 O53 H53 119.1 . . ?
Co1 O53 H53 119.1 . . ?
C76 C71 C72 118.8(3) . . ?
C76 C71 C77 122.5(3) . . ?
C72 C71 C77 118.7(3) . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72A 119.7 . . ?
C71 C72 H72A 119.7 . . ?
C72 C73 C74 120.8(3) . . ?
C72 C73 H73A 119.6 . . ?
C74 C73 H73A 119.6 . . ?
C75 C74 C73 119.2(4) . . ?
C75 C74 H74A 120.4 . . ?
C73 C74 H74A 120.4 . . ?
C74 C75 O72 126.4(3) . . ?
C74 C75 C76 121.0(3) . . ?
O72 C75 C76 112.6(3) . . ?
O71 C76 C71 123.7(3) . . ?
O71 C76 C75 116.8(3) . . ?
C71 C76 C75 119.4(3) . . ?
N71 C77 C71 125.3(3) . . ?
N71 C77 H77A 117.4 . . ?
C71 C77 H77A 117.4 . . ?
C83 C78 C79 120.3(4) . . ?
C83 C78 N71 117.9(3) . . ?
C79 C78 N71 121.8(4) . . ?
C80 C79 C78 119.8(4) . . ?
C80 C79 H79A 120.1 . . ?
C78 C79 H79A 120.1 . . ?
C81 C80 C79 120.4(4) . . ?
C81 C80 H80A 119.8 . . ?
C79 C80 H80A 119.8 . . ?
C82 C81 C80 119.6(4) . . ?
C82 C81 H81A 120.2 . . ?
C80 C81 H81A 120.2 . . ?
C81 C82 C83 121.0(4) . . ?
C81 C82 H82A 119.5 . . ?
C83 C82 H82A 119.5 . . ?
C78 C83 C82 118.8(4) . . ?
C78 C83 C84 121.5(3) . . ?
C82 C83 C84 119.5(4) . . ?
O73 C84 C83 111.0(3) . . ?
O73 C84 H84A 109.4 . . ?
C83 C84 H84A 109.4 . . ?
O73 C84 H84B 109.4 . . ?
C83 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
O72 C85 H85A 109.5 . . ?
O72 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O72 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C77 N71 C78 118.5(3) . . ?
C77 N71 Co1 124.1(3) . . ?
C78 N71 Co1 117.2(2) . . ?
C76 O71 Co1 121.4(2) . . ?
C76 O71 Pr 125.0(2) . . ?
Co1 O71 Pr 112.71(10) . . ?
C75 O72 C85 117.4(3) . . ?
C75 O72 Pr 116.5(2) . . ?
C85 O72 Pr 125.2(2) . . ?
C84 O73 Co1 121.3(2) . . ?
C84 O73 H73 119.3 . . ?
Co1 O73 H73 119.3 . . ?
O93 N91 O92 120.1(4) . . ?
O93 N91 O91 119.7(4) . . ?
O92 N91 O91 120.2(4) . . ?
O93 N91 Pr 60.4(2) . . ?
O92 N91 Pr 59.68(19) . . ?
O91 N91 Pr 178.0(3) . . ?
N91 O92 Pr 94.6(2) . . ?
N91 O93 Pr 94.0(2) . . ?
O103 N101 O102 121.4(4) . . ?
O103 N101 O101 119.9(3) . . ?
O102 N101 O101 118.7(3) . . ?
O112 N111 O113 121.7(4) . . ?
O112 N111 O111 121.9(4) . . ?
O113 N111 O111 116.4(4) . . ?

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
C16 C11 C12 C13 -2.7(6) . . . . ?
C17 C11 C12 C13 176.8(3) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
C13 C14 C15 O12 178.2(3) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C12 C11 C16 O11 -176.9(3) . . . . ?
C17 C11 C16 O11 3.7(6) . . . . ?
C12 C11 C16 C15 2.5(5) . . . . ?
C17 C11 C16 C15 -176.9(3) . . . . ?
C14 C15 C16 O11 178.9(3) . . . . ?
O12 C15 C16 O11 -0.7(5) . . . . ?
C14 C15 C16 C11 -0.6(5) . . . . ?
O12 C15 C16 C11 179.9(3) . . . . ?
C16 C11 C17 N11 6.0(6) . . . . ?
C12 C11 C17 N11 -173.4(4) . . . . ?
C23 C18 C19 C20 2.0(6) . . . . ?
N11 C18 C19 C20 -173.5(3) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C19 C18 C23 C22 -2.4(6) . . . . ?
N11 C18 C23 C22 173.4(3) . . . . ?
C19 C18 C23 C24 176.3(3) . . . . ?
N11 C18 C23 C24 -7.9(5) . . . . ?
C21 C22 C23 C18 0.9(6) . . . . ?
C21 C22 C23 C24 -177.7(4) . . . . ?
C18 C23 C24 O13 62.6(5) . . . . ?
C22 C23 C24 O13 -118.8(4) . . . . ?
C11 C17 N11 C18 180.0(3) . . . . ?
C11 C17 N11 Co2 5.0(5) . . . . ?
C19 C18 N11 C17 -58.6(5) . . . . ?
C23 C18 N11 C17 125.6(4) . . . . ?
C19 C18 N11 Co2 116.9(3) . . . . ?
C23 C18 N11 Co2 -58.9(4) . . . . ?
C11 C16 O11 Co2 -22.3(5) . . . . ?
C15 C16 O11 Co2 158.3(2) . . . . ?
C11 C16 O11 Pr -173.9(3) . . . . ?
C15 C16 O11 Pr 6.7(4) . . . . ?
C14 C15 O12 C25 6.4(5) . . . . ?
C16 C15 O12 C25 -174.0(3) . . . . ?
C14 C15 O12 Pr 175.4(3) . . . . ?
C16 C15 O12 Pr -5.0(4) . . . . ?
C23 C24 O13 Co2 -42.7(4) . . . . ?
C36 C31 C32 C33 -0.2(5) . . . . ?
C37 C31 C32 C33 -176.2(3) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C34 C35 O32 179.7(3) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C32 C31 C36 O31 -178.6(3) . . . . ?
C37 C31 C36 O31 -2.9(5) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
C37 C31 C36 C35 175.4(3) . . . . ?
C34 C35 C36 O31 179.2(3) . . . . ?
O32 C35 C36 O31 -1.1(5) . . . . ?
C34 C35 C36 C31 0.8(5) . . . . ?
O32 C35 C36 C31 -179.5(3) . . . . ?
C36 C31 C37 N31 13.0(6) . . . . ?
C32 C31 C37 N31 -171.2(3) . . . . ?
C43 C38 C39 C40 -3.5(5) . . . . ?
N31 C38 C39 C40 177.3(3) . . . . ?
C38 C39 C40 C41 1.5(6) . . . . ?
C39 C40 C41 C42 1.0(6) . . . . ?
C40 C41 C42 C43 -1.6(6) . . . . ?
C41 C42 C43 C38 -0.4(6) . . . . ?
C41 C42 C43 C44 -174.6(3) . . . . ?
C39 C38 C43 C42 3.0(5) . . . . ?
N31 C38 C43 C42 -177.9(3) . . . . ?
C39 C38 C43 C44 177.1(3) . . . . ?
N31 C38 C43 C44 -3.8(5) . . . . ?
C42 C43 C44 O33 -129.5(4) . . . . ?
C38 C43 C44 O33 56.4(4) . . . . ?
C31 C37 N31 C38 -176.1(3) . . . . ?
C31 C37 N31 Co2 14.3(5) . . . . ?
C39 C38 N31 C37 -48.4(5) . . . . ?
C43 C38 N31 C37 132.5(4) . . . . ?
C39 C38 N31 Co2 121.6(3) . . . . ?
C43 C38 N31 Co2 -57.6(4) . . . . ?
C31 C36 O31 Co2 -32.7(4) . . . . ?
C35 C36 O31 Co2 149.0(3) . . . . ?
C31 C36 O31 Pr 156.0(3) . . . . ?
C35 C36 O31 Pr -22.3(4) . . . . ?
C34 C35 O32 C45 1.7(5) . . . . ?
C36 C35 O32 C45 -178.0(3) . . . . ?
C34 C35 O32 Pr -161.0(3) . . . . ?
C36 C35 O32 Pr 19.3(4) . . . . ?
C43 C44 O33 Co2 -45.4(4) . . . . ?
C56 C51 C52 C53 -3.6(6) . . . . ?
C57 C51 C52 C53 175.0(3) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C52 C53 C54 C55 2.0(5) . . . . ?
C53 C54 C55 O52 179.7(3) . . . . ?
C53 C54 C55 C56 -1.7(5) . . . . ?
C54 C55 C56 O51 178.4(3) . . . . ?
O52 C55 C56 O51 -2.9(5) . . . . ?
C54 C55 C56 C51 -1.3(5) . . . . ?
O52 C55 C56 C51 177.5(3) . . . . ?
C52 C51 C56 O51 -175.8(3) . . . . ?
C57 C51 C56 O51 5.6(6) . . . . ?
C52 C51 C56 C55 3.9(5) . . . . ?
C57 C51 C56 C55 -174.7(3) . . . . ?
C52 C51 C57 N51 -174.7(4) . . . . ?
C56 C51 C57 N51 3.9(6) . . . . ?
C63 C58 C59 C60 -1.5(6) . . . . ?
N51 C58 C59 C60 -177.8(3) . . . . ?
C58 C59 C60 C61 0.8(6) . . . . ?
C59 C60 C61 C62 -0.6(6) . . . . ?
C60 C61 C62 C63 1.0(6) . . . . ?
C61 C62 C63 C58 -1.7(5) . . . . ?
C61 C62 C63 C64 -176.9(3) . . . . ?
C59 C58 C63 C62 1.9(5) . . . . ?
N51 C58 C63 C62 178.4(3) . . . . ?
C59 C58 C63 C64 177.2(3) . . . . ?
N51 C58 C63 C64 -6.4(5) . . . . ?
C62 C63 C64 O53 -126.1(4) . . . . ?
C58 C63 C64 O53 58.8(4) . . . . ?
C51 C57 N51 C58 -178.8(3) . . . . ?
C51 C57 N51 Co1 1.5(5) . . . . ?
C59 C58 N51 C57 -65.6(5) . . . . ?
C63 C58 N51 C57 118.0(4) . . . . ?
C59 C58 N51 Co1 114.2(3) . . . . ?
C63 C58 N51 Co1 -62.2(4) . . . . ?
C55 C56 O51 Co1 161.4(2) . . . . ?
C51 C56 O51 Co1 -19.0(5) . . . . ?
C55 C56 O51 Pr -4.5(4) . . . . ?
C51 C56 O51 Pr 175.1(2) . . . . ?
C54 C55 O52 C65 5.8(5) . . . . ?
C56 C55 O52 C65 -172.9(3) . . . . ?
C54 C55 O52 Pr -172.9(3) . . . . ?
C56 C55 O52 Pr 8.4(4) . . . . ?
C63 C64 O53 Co1 -39.6(4) . . . . ?
C76 C71 C72 C73 -4.5(5) . . . . ?
C77 C71 C72 C73 178.0(3) . . . . ?
C71 C72 C73 C74 2.2(5) . . . . ?
C72 C73 C74 C75 2.3(5) . . . . ?
C73 C74 C75 O72 176.3(3) . . . . ?
C73 C74 C75 C76 -4.3(5) . . . . ?
C72 C71 C76 O71 -175.3(3) . . . . ?
C77 C71 C76 O71 2.1(5) . . . . ?
C72 C71 C76 C75 2.4(5) . . . . ?
C77 C71 C76 C75 179.8(3) . . . . ?
C74 C75 C76 O71 179.9(3) . . . . ?
O72 C75 C76 O71 -0.7(4) . . . . ?
C74 C75 C76 C71 2.0(5) . . . . ?
O72 C75 C76 C71 -178.6(3) . . . . ?
C76 C71 C77 N71 14.5(6) . . . . ?
C72 C71 C77 N71 -168.1(4) . . . . ?
C83 C78 C79 C80 -1.3(6) . . . . ?
N71 C78 C79 C80 179.3(4) . . . . ?
C78 C79 C80 C81 0.7(6) . . . . ?
C79 C80 C81 C82 0.4(6) . . . . ?
C80 C81 C82 C83 -0.9(6) . . . . ?
C79 C78 C83 C82 0.8(5) . . . . ?
N71 C78 C83 C82 -179.8(3) . . . . ?
C79 C78 C83 C84 175.2(3) . . . . ?
N71 C78 C83 C84 -5.4(5) . . . . ?
C81 C82 C83 C78 0.3(6) . . . . ?
C81 C82 C83 C84 -174.1(3) . . . . ?
C78 C83 C84 O73 60.1(5) . . . . ?
C82 C83 C84 O73 -125.6(4) . . . . ?
C71 C77 N71 C78 -177.6(3) . . . . ?
C71 C77 N71 Co1 7.8(5) . . . . ?
C83 C78 N71 C77 129.8(4) . . . . ?
C79 C78 N71 C77 -50.8(5) . . . . ?
C83 C78 N71 Co1 -55.3(4) . . . . ?
C79 C78 N71 Co1 124.1(3) . . . . ?
C71 C76 O71 Co1 -38.9(4) . . . . ?
C75 C76 O71 Co1 143.4(3) . . . . ?
C71 C76 O71 Pr 152.8(3) . . . . ?
C75 C76 O71 Pr -24.9(4) . . . . ?
C74 C75 O72 C85 11.1(5) . . . . ?
C76 C75 O72 C85 -168.3(3) . . . . ?
C74 C75 O72 Pr -159.1(3) . . . . ?
C76 C75 O72 Pr 21.5(4) . . . . ?
C83 C84 O73 Co1 -48.4(4) . . . . ?
O93 N91 O92 Pr 1.9(4) . . . . ?
O91 N91 O92 Pr -177.6(3) . . . . ?
O92 N91 O93 Pr -1.9(4) . . . . ?
O91 N91 O93 Pr 177.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C54 H54A O102 0.95 2.43 3.364(5) 166.3 2
C72 H72A O113 0.95 2.46 3.308(5) 148.1 2_666

_refine_diff_density_max         1.411
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.130



