# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_CeNDC
_database_code_depnum_ccdc_archive 'CCDC 2017725'
loop_
_audit_author_name
_audit_author_address
'Ken-ichi Otake'
;Kyoto Univ
Japan
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_CeNDC               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Diffraction spots from high angles were weak for this material despite several attempts at data collection. This may be because there is a large amount of disorder in the structure, especially for the coordinated solvent species.
;
_vrf_PLAT220_CeNDC               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.0 Ratio
RESPONSE: This may be because there is a large amount of disorder in the structure, especially for the coordinated solvent species.
;
# Added during the CSD deposition process: Friday 16 October 2020 05:50 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64.50 H59 Ce3 N4.50 O24.50'
_chemical_formula_weight         1709.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.2389(6)
_cell_length_b                   14.3168(7)
_cell_length_c                   19.9089(10)
_cell_angle_alpha                71.557(4)
_cell_angle_beta                 74.917(4)
_cell_angle_gamma                75.843(3)
_cell_volume                     3401.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4228
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      58.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             1695
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    15.943
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18978
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         59.296
_diffrn_reflns_theta_full        59.296
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             9628
_reflns_number_gt                7527
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0572P)²+18.5656P] 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         9628
_refine_ls_number_parameters     932
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.012
_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
C1 C -0.5197(7) 0.8762(9) 0.2618(6) 0.048(3) Uani 1 1 d . . . . .
C2 C -0.4010(6) 0.8456(7) 0.2579(5) 0.031(2) Uani 1 1 d . . . . .
C3 C -0.3506(7) 0.7541(7) 0.2488(6) 0.044(3) Uani 1 1 d . . . . .
H3 H -0.390838 0.708533 0.247176 0.053 Uiso 1 1 calc R U . . .
C4 C -0.2394(7) 0.7263(7) 0.2418(6) 0.038(2) Uani 1 1 d . . . . .
C5 C -0.1834(8) 0.6331(8) 0.2316(8) 0.067(4) Uani 1 1 d . . . . .
H5 H -0.221673 0.586750 0.228853 0.081 Uiso 1 1 calc R U . . .
C6 C -0.0757(8) 0.6073(7) 0.2256(7) 0.057(3) Uani 1 1 d . . . . .
H6 H -0.040255 0.542640 0.221132 0.069 Uiso 1 1 calc R U . . .
C7 C -0.0181(7) 0.6768(6) 0.2261(5) 0.033(2) Uani 1 1 d . . . . .
C8 C -0.0687(6) 0.7667(6) 0.2349(5) 0.030(2) Uani 1 1 d . . . . .
H8 H -0.028259 0.812506 0.235887 0.036 Uiso 1 1 calc R U . . .
C9 C -0.1807(6) 0.7958(6) 0.2427(5) 0.030(2) Uani 1 1 d . . . . .
C10 C -0.2357(7) 0.8888(6) 0.2537(5) 0.033(2) Uani 1 1 d . . . . .
H10 H -0.197321 0.935295 0.256178 0.040 Uiso 1 1 calc R U . . .
C11 C -0.3436(7) 0.9132(7) 0.2609(5) 0.033(2) Uani 1 1 d . . . . .
H11 H -0.379602 0.976447 0.268024 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1012(7) 0.6483(6) 0.2188(5) 0.029(2) Uani 1 1 d . . . . .
C13 C 0.4774(9) 0.2323(11) 0.2308(6) 0.062(3) Uani 1 1 d . . . . .
C14 C 0.5787(7) 0.2510(8) 0.2428(5) 0.042(3) Uani 1 1 d . . . . .
C15 C 0.6750(7) 0.1962(7) 0.2210(5) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.677451 0.145397 0.199084 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7707(7) 0.2127(7) 0.2298(5) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.8713(7) 0.1566(7) 0.2087(5) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.875844 0.104090 0.187869 0.043 Uiso 1 1 calc R U . . .
C18 C 0.9607(7) 0.1759(6) 0.2175(5) 0.031(2) Uani 1 1 d . . . . .
H18 H 1.027073 0.136620 0.202817 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9581(6) 0.2530(6) 0.2480(4) 0.0242(19) Uani 1 1 d . . . . .
C20 C 0.8618(7) 0.3089(6) 0.2698(5) 0.031(2) Uani 1 1 d . . . . .
H20 H 0.859512 0.360762 0.290647 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7658(7) 0.2907(7) 0.2616(5) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.6664(7) 0.3472(8) 0.2827(6) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.662445 0.399620 0.303398 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5737(7) 0.3278(9) 0.2738(6) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.507047 0.366455 0.288755 0.068 Uiso 1 1 calc R U . . .
C24 C 1.0583(7) 0.2746(7) 0.2561(5) 0.032(2) Uani 1 1 d . . . . .
C25 C -0.8038(7) 1.0053(7) 0.1208(5) 0.028(2) Uani 1 1 d . . . . .
C26 C -0.8826(6) 1.0194(6) 0.0750(4) 0.0252(19) Uani 1 1 d . . . . .
C27 C -0.9122(7) 0.9385(6) 0.0673(5) 0.028(2) Uani 1 1 d . . . . .
H27 H -0.886173 0.873108 0.094133 0.034 Uiso 1 1 calc R U . . .
C28 C -0.9809(7) 0.9510(6) 0.0201(4) 0.0263(19) Uani 1 1 d . . . . .
C29 C -1.0110(8) 0.8688(7) 0.0103(5) 0.038(2) Uani 1 1 d . . . . .
H29 H -0.986256 0.802866 0.036941 0.046 Uiso 1 1 calc R U . . .
C30 C -1.0758(7) 0.8834(6) -0.0375(5) 0.034(2) Uani 1 1 d . . . . .
H30 H -1.092599 0.827303 -0.045279 0.040 Uiso 1 1 calc R U . . .
C31 C -0.8826(7) 0.9400(7) 0.3111(5) 0.036(2) Uani 1 1 d . . . . .
C32 C -0.9460(7) 0.9653(8) 0.3788(5) 0.038(2) Uani 1 1 d . . . . .
C33 C -0.9064(9) 1.0106(10) 0.4134(6) 0.064(4) Uani 1 1 d . . . . .
H33 H -0.843522 1.037597 0.389854 0.077 Uiso 1 1 calc R U . . .
C34 C -0.9554(8) 1.0190(9) 0.4832(6) 0.053(3) Uani 1 1 d . . . . .
C37 C 1.4883(9) -0.0295(12) 0.0951(7) 0.075(4) Uani 1 1 d . . . . .
N6 N 1.5900(7) -0.0517(6) 0.0717(5) 0.049(2) Uani 1 1 d . . . . .
C39 C 1.6578(9) 0.0153(10) 0.0689(7) 0.063(3) Uani 1 1 d . . . . .
H39 H 1.679509 0.053294 0.018663 0.095 Uiso 1 1 calc R U . . .
H39A H 1.720947 -0.023545 0.088133 0.095 Uiso 1 1 calc R U . . .
H39B H 1.618809 0.061677 0.097890 0.095 Uiso 1 1 calc R U . . .
C40 C 1.6369(16) -0.1445(10) 0.0510(8) 0.130(8) Uani 1 1 d . . . . .
H40 H 1.581715 -0.184816 0.061488 0.195 Uiso 1 1 calc R U . . .
H40A H 1.692567 -0.182102 0.078370 0.195 Uiso 1 1 calc R U . . .
H40B H 1.667773 -0.128846 -0.000820 0.195 Uiso 1 1 calc R U . . .
C41 C 1.2907(7) 0.1672(7) 0.3778(5) 0.033(2) Uani 1 1 d . . . . .
C42 C 1.3624(7) 0.1149(6) 0.4312(5) 0.028(2) Uani 1 1 d . . . . .
C43 C 1.4388(7) 0.0374(7) 0.4187(5) 0.035(2) Uani 1 1 d . . . . .
H43 H 1.446234 0.017229 0.376284 0.042 Uiso 1 1 calc R U . . .
C44 C 1.3462(7) 0.1469(7) 0.4945(5) 0.035(2) Uani 1 1 d . . . . .
H44 H 1.291910 0.201646 0.502776 0.042 Uiso 1 1 calc R U . . .
C45 C 1.4108(8) 0.0967(7) 0.5435(5) 0.039(2) Uani 1 1 d . . . . .
H45 H 1.400788 0.117884 0.585751 0.047 Uiso 1 1 calc R U . . .
C46 C 1.4917(7) 0.0147(6) 0.5329(5) 0.031(2) Uani 1 1 d . . . . .
C47 C 0.3488(7) 0.5287(7) 0.3420(5) 0.034(2) Uani 1 1 d . . . . .
C48 C 0.4057(7) 0.5017(6) 0.4046(5) 0.031(2) Uani 1 1 d . . . . .
C49 C 0.4488(8) 0.5720(7) 0.4150(5) 0.037(2) Uani 1 1 d . . . . .
H49 H 0.446553 0.636494 0.381704 0.045 Uiso 1 1 calc R U . . .
C50 C 0.4131(8) 0.4052(7) 0.4516(6) 0.044(3) Uani 1 1 d . . . . .
H50 H 0.386248 0.355834 0.442123 0.053 Uiso 1 1 calc R U . . .
C51 C 0.4587(9) 0.3801(7) 0.5115(6) 0.049(3) Uani 1 1 d . . . . .
H51 H 0.460446 0.315100 0.544124 0.058 Uiso 1 1 calc R U . . .
C52 C 0.5020(8) 0.4516(6) 0.5233(5) 0.036(2) Uani 1 1 d . . . . .
C53A C -0.721(3) 0.795(2) 0.4191(10) 0.054(15) Uiso 0.5 1 d D . P A 1
H100 H -0.682316 0.847773 0.394342 0.065 Uiso 0.5 1 calc R U P A 1
C61 C 0.2300(13) 0.3573(12) 0.1141(9) 0.024(3) Uani 0.5 1 d . U P B 1
C62 C 0.1520(13) 0.3997(11) 0.0642(8) 0.023(3) Uani 0.5 1 d D U P B 1
C63 C 0.1555(12) 0.3594(11) 0.0076(8) 0.022(3) Uani 0.5 1 d D U P B 1
H57 H 0.209869 0.304620 -0.000496 0.026 Uiso 0.5 1 calc R U P B 1
C64 C 0.0820(11) 0.3974(10) -0.0363(8) 0.021(3) Uani 0.5 1 d D U P B 1
H58 H 0.082186 0.364990 -0.071313 0.026 Uiso 0.5 1 calc R U P B 1
C65 C 0.0725(13) 0.4804(13) 0.0726(9) 0.026(3) Uani 0.5 1 d D U P B 1
H59 H 0.070687 0.512746 0.107948 0.031 Uiso 0.5 1 calc R U P B 1
C66 C -0.0064(10) 0.5160(11) 0.0297(7) 0.027(3) Uani 0.5 1 d D U P B 1
C67 C 0.2492(14) 0.4805(13) 0.0856(9) 0.032(4) Uiso 0.5 1 d . . P B 2
H99 H 0.306838 0.516042 0.068502 0.038 Uiso 0.5 1 calc R U P B 2
N3 N 0.1603(16) 0.5012(14) 0.0451(10) 0.059(5) Uiso 0.5 1 d . . P B 2
C69 C 0.087(2) 0.4374(19) 0.0647(13) 0.049(6) Uiso 0.5 1 d . . P B 2
H78 H 0.047018 0.435456 0.113951 0.074 Uiso 0.5 1 calc R U P B 2
H79 H 0.124160 0.369965 0.062623 0.074 Uiso 0.5 1 calc R U P B 2
H80 H 0.037314 0.462049 0.031263 0.074 Uiso 0.5 1 calc R U P B 2
C70 C 0.1522(18) 0.5850(16) -0.0178(12) 0.054(6) Uiso 0.5 1 d . . P B 2
H81 H 0.209943 0.572344 -0.057862 0.081 Uiso 0.5 1 calc R U P B 2
H82 H 0.157534 0.645595 -0.006911 0.081 Uiso 0.5 1 calc R U P B 2
H83 H 0.083659 0.594171 -0.031330 0.081 Uiso 0.5 1 calc R U P B 2
C71B C -0.6014(15) 0.6353(13) 0.1416(12) 0.060(6) Uiso 0.5 1 d D . P C 2
H97 H -0.664909 0.608499 0.154198 0.072 Uiso 0.5 1 calc R U P C 2
N4B N -0.5125(11) 0.5802(10) 0.1189(9) 0.045(4) Uiso 0.5 1 d D . P C 2
C73B C -0.4111(14) 0.6054(18) 0.1104(14) 0.070(7) Uiso 0.5 1 d D . P C 2
H60 H -0.390421 0.646616 0.061076 0.105 Uiso 0.5 1 calc R U P C 2
H61 H -0.358123 0.543974 0.119371 0.105 Uiso 0.5 1 calc R U P C 2
H62 H -0.415193 0.642746 0.144897 0.105 Uiso 0.5 1 calc R U P C 2
C74B C -0.5141(17) 0.4959(14) 0.0954(12) 0.060(6) Uiso 0.5 1 d D . P C 2
H63 H -0.587846 0.487574 0.102577 0.089 Uiso 0.5 1 calc R U P C 2
H64 H -0.474572 0.435456 0.123536 0.089 Uiso 0.5 1 calc R U P C 2
H65 H -0.481107 0.506909 0.044067 0.089 Uiso 0.5 1 calc R U P C 2
C71A C -0.6389(15) 0.7375(16) 0.0874(9) 0.056(6) Uiso 0.5 1 d D . P C 1
H98 H -0.711319 0.766873 0.086612 0.067 Uiso 0.5 1 calc R U P C 1
N4A N -0.5814(12) 0.7169(13) 0.0273(8) 0.053(5) Uiso 0.5 1 d D . P C 1
C73A C -0.4740(15) 0.666(2) 0.0257(14) 0.085(8) Uiso 0.5 1 d D . P C 1
H66 H -0.468904 0.597198 0.024008 0.128 Uiso 0.5 1 calc R U P C 1
H67 H -0.451530 0.664728 0.069141 0.128 Uiso 0.5 1 calc R U P C 1
H68 H -0.427897 0.700813 -0.017271 0.128 Uiso 0.5 1 calc R U P C 1
Ce1 Ce -0.73252(4) 0.78581(4) 0.24871(3) 0.02928(16) Uani 1 1 d . . . . .
Ce2 Ce 0.22378(4) 0.39327(3) 0.27466(3) 0.03206(16) Uani 1 1 d . . . . .
Ce3 Ce 1.31211(4) 0.10587(4) 0.21308(3) 0.03401(17) Uani 1 1 d . . . . .
O1 O 1.2917(5) 0.1220(5) 0.3332(3) 0.0467(18) Uani 1 1 d . . . . .
O2 O 0.2394(5) 0.4074(4) 0.1479(4) 0.0406(17) Uani 1 1 d . . . . .
O3 O 0.3383(6) 0.6137(5) 0.3025(4) 0.056(2) Uani 1 1 d . . . . .
O4 O -0.9136(5) 0.8838(5) 0.2859(4) 0.0436(17) Uani 1 1 d . . . . .
O5 O 0.3172(6) 0.4583(5) 0.3342(4) 0.056(2) Uani 1 1 d . . . . .
O6 O 1.0511(5) 0.3482(5) 0.2805(4) 0.0480(18) Uani 1 1 d . . . . .
O7 O -0.5666(5) 0.8135(6) 0.2554(5) 0.062(2) Uani 1 1 d . . . . .
O8 O 0.3926(5) 0.2931(7) 0.2455(4) 0.074(3) Uani 1 1 d . U . . .
O9 O -0.7592(6) 0.7619(6) 0.3835(4) 0.061(2) Uani 1 1 d D . . . .
O10 O -0.7924(5) 0.9670(5) 0.2831(3) 0.0400(16) Uani 1 1 d . . . . .
O11 O -0.6085(6) 0.7226(5) 0.1478(4) 0.0532(19) Uani 1 1 d D . . . .
O12 O -0.5639(5) 0.9588(7) 0.2726(5) 0.066(2) Uani 1 1 d . . . . .
O13 O 0.0887(6) 0.4612(6) 0.3735(4) 0.059(2) Uani 1 1 d D . . . .
C74A C -0.6237(18) 0.7384(18) -0.0360(10) 0.066(7) Uiso 0.5 1 d D . P C 1
H114 H -0.697625 0.728058 -0.022081 0.099 Uiso 0.5 1 calc R U P C 1
H115 H -0.581602 0.693799 -0.065710 0.099 Uiso 0.5 1 calc R U P C 1
H116 H -0.620921 0.808062 -0.063799 0.099 Uiso 0.5 1 calc R U P C 1
O14 O 1.4438(6) 0.0440(8) 0.1158(5) 0.083(3) Uani 1 1 d . U . . .
O15 O -0.7933(5) 1.0799(4) 0.1350(3) 0.0352(15) Uani 1 1 d . . . . .
O16 O -0.7505(4) 0.9174(4) 0.1412(3) 0.0304(14) Uani 1 1 d . . . . .
O17 O 0.1513(5) 0.7137(5) 0.2151(4) 0.0424(17) Uani 1 1 d . . . . .
O18 O 1.2362(5) 0.2501(4) 0.3805(3) 0.0350(15) Uani 1 1 d . . . . .
O19 O 0.1428(5) 0.5604(4) 0.2180(4) 0.0426(17) Uani 1 1 d . . . . .
O20 O 1.1458(5) 0.2218(5) 0.2374(4) 0.0396(16) Uani 1 1 d . . . . .
O21 O 0.4820(6) 0.1580(8) 0.2089(5) 0.082(3) Uani 1 1 d . U . . .
O23 O 0.3845(9) 0.4965(9) 0.1869(7) 0.037(3) Uani 0.5 1 d . . P . .
O25 O 0.2903(10) 0.2751(10) 0.1107(6) 0.021(3) Uani 0.5 1 d . U P B 1
O26 O 1.3386(12) 0.2326(10) 0.1065(7) 0.029(3) Uani 0.5 1 d . . P D 2
C35A C -0.931(2) 1.094(2) 0.5089(14) 0.056(6) Uani 0.5 1 d . U P E 1
H84 H -0.888166 1.141902 0.477680 0.068 Uiso 0.5 1 calc R U P E 1
C35B C -0.8994(17) 1.0380(18) 0.5312(11) 0.038(5) Uani 0.5 1 d . U P E 2
H85 H -0.827065 1.045961 0.515275 0.045 Uiso 0.5 1 calc R U P E 2
C36A C -0.971(2) 1.0936(19) 0.5803(14) 0.043(6) Uani 0.5 1 d . U P E 1
H86 H -0.945696 1.130706 0.602398 0.052 Uiso 0.5 1 calc R U P E 1
C36B C -0.953(2) 1.0440(19) 0.5988(14) 0.044(6) Uani 0.5 1 d . U P E 2
H87 H -0.916394 1.054985 0.630213 0.053 Uiso 0.5 1 calc R U P E 2
C57A C 0.0020(13) 0.4857(13) 0.3867(9) 0.032(4) Uiso 0.5 1 d D . P F 1
H94 H -0.042819 0.446748 0.381632 0.038 Uiso 0.5 1 calc R U P F 1
N2A N -0.0431(14) 0.5666(15) 0.4093(13) 0.064(7) Uiso 0.5 1 d D . P F 1
C59A C -0.1571(19) 0.598(3) 0.436(2) 0.100(11) Uiso 0.5 1 d D . P F 1
H88 H -0.171956 0.579575 0.489131 0.150 Uiso 0.5 1 calc R U P F 1
H89 H -0.198654 0.564466 0.419737 0.150 Uiso 0.5 1 calc R U P F 1
H90 H -0.176753 0.670552 0.417613 0.150 Uiso 0.5 1 calc R U P F 1
C60A C 0.0225(19) 0.6294(18) 0.4192(13) 0.066(7) Uiso 0.5 1 d D . P F 1
H75 H 0.015525 0.621071 0.470923 0.100 Uiso 1 1 calc R U . F 1
H76 H -0.001703 0.699744 0.395434 0.100 Uiso 1 1 calc R U . F 1
H77 H 0.097107 0.609078 0.397870 0.100 Uiso 1 1 calc R U . F 1
C57B C 0.052(2) 0.529(2) 0.3926(19) 0.116(12) Uiso 0.5 1 d D . P F 2
H95 H 0.110646 0.561212 0.385163 0.139 Uiso 0.5 1 calc R U P F 2
N2B N -0.0305(14) 0.5891(15) 0.4204(11) 0.049(6) Uiso 0.5 1 d D . P F 2
C59B C -0.132(3) 0.558(4) 0.427(3) 0.19(3) Uiso 0.5 1 d D . P F 2
H72 H -0.169979 0.546259 0.477370 0.280 Uiso 1 1 calc R U . F 2
H73 H -0.117114 0.496200 0.412130 0.280 Uiso 1 1 calc R U . F 2
H74 H -0.175098 0.610745 0.396009 0.280 Uiso 1 1 calc R U . F 2
C60B C -0.046(3) 0.685(2) 0.437(2) 0.131(14) Uiso 0.5 1 d D . P F 2
H91 H -0.078858 0.738854 0.400488 0.196 Uiso 0.5 1 calc R U P F 2
H92 H 0.022394 0.698635 0.438098 0.196 Uiso 0.5 1 calc R U P F 2
H93 H -0.093214 0.682024 0.484798 0.196 Uiso 0.5 1 calc R U P F 2
C56B C -0.825(2) 0.722(2) 0.5326(15) 0.086(9) Uiso 0.5 1 d D . P A 2
H101 H -0.895598 0.744902 0.520656 0.130 Uiso 0.5 1 calc R U P A 2
H102 H -0.830536 0.714841 0.584055 0.130 Uiso 0.5 1 calc R U P A 2
H103 H -0.793637 0.657454 0.522197 0.130 Uiso 0.5 1 calc R U P A 2
N1B N -0.7584(15) 0.7938(14) 0.4903(8) 0.040(5) Uiso 0.5 1 d D . P A 2
C56A C -0.7792(18) 0.6763(15) 0.5307(11) 0.051(6) Uiso 0.5 1 d D . P A 1
H104 H -0.777244 0.636174 0.498472 0.076 Uiso 0.5 1 calc R U P A 1
H105 H -0.853199 0.698396 0.552367 0.076 Uiso 0.5 1 calc R U P A 1
H106 H -0.740276 0.635843 0.568962 0.076 Uiso 0.5 1 calc R U P A 1
C55A C -0.689(2) 0.805(2) 0.5307(13) 0.070(8) Uiso 0.5 1 d D . P A 1
H107 H -0.652925 0.858746 0.497522 0.106 Uiso 0.5 1 calc R U P A 1
H108 H -0.638696 0.753301 0.556950 0.106 Uiso 0.5 1 calc R U P A 1
H109 H -0.747490 0.831585 0.565153 0.106 Uiso 0.5 1 calc R U P A 1
N1A N -0.7311(16) 0.7614(14) 0.4905(8) 0.043(6) Uiso 0.5 1 d D . P A 1
C55B C -0.725(2) 0.8448(17) 0.5298(12) 0.053(6) Uiso 0.5 1 d D . P A 2
H110 H -0.673264 0.885711 0.497134 0.079 Uiso 0.5 1 calc R U P A 2
H111 H -0.692307 0.795653 0.568576 0.079 Uiso 0.5 1 calc R U P A 2
H112 H -0.786805 0.887852 0.550680 0.079 Uiso 0.5 1 calc R U P A 2
C53B C -0.737(3) 0.807(3) 0.4191(10) 0.059(17) Uiso 0.5 1 d D . P A 2
H113 H -0.698751 0.859834 0.391833 0.071 Uiso 0.5 1 calc R U P A 2
O50S O 0.3180(12) 0.5380(11) 0.0609(8) 0.055(4) Uiso 0.5 1 d . . P G 1
O51S O 0.318(2) 0.580(2) -0.0858(15) 0.141(9) Uiso 0.5 1 d . . P H 1
O52S O -0.5387(14) 0.7225(12) -0.0405(9) 0.029(4) Uiso 0.3333 1 d . . P I 2
O53S O -0.6638(17) 0.6486(15) -0.0490(11) 0.048(5) Uiso 0.3333 1 d . . P J 2
O54S O -0.561(2) 0.6676(19) -0.0635(14) 0.069(7) Uiso 0.3333 1 d . . P K 3


_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
C1 O12 1.243(12) . ?
C1 O7 1.262(13) . ?
C1 C2 1.514(12) . ?
C2 C3 1.361(13) . ?
C2 C11 1.392(12) . ?
C3 C4 1.410(12) . ?
C4 C5 1.407(13) . ?
C4 C9 1.411(12) . ?
C5 C6 1.366(14) . ?
C6 C7 1.398(13) . ?
C7 C8 1.339(12) . ?
C7 C12 1.512(12) . ?
C8 C9 1.420(11) . ?
C9 C10 1.408(12) . ?
C10 C11 1.365(12) . ?
C12 O19 1.247(10) . ?
C12 O17 1.248(10) . ?
C13 O21 1.254(15) . ?
C13 O8 1.272(15) . ?
C13 C14 1.520(14) . ?
C14 C15 1.367(13) . ?
C14 C23 1.402(15) . ?
C15 C16 1.406(12) . ?
C16 C17 1.413(12) . ?
C16 C21 1.429(12) . ?
C17 C18 1.344(12) . ?
C18 C19 1.408(11) . ?
C19 C20 1.375(12) . ?
C19 C24 1.492(11) . ?
C20 C21 1.416(12) . ?
C21 C22 1.404(12) . ?
C22 C23 1.386(14) . ?
C24 O20 1.256(11) . ?
C24 O6 1.266(11) . ?
C25 O15 1.235(10) . ?
C25 O16 1.280(10) . ?
C25 C26 1.495(11) . ?
C26 C27 1.372(11) . ?
C26 C30 1.406(12) 2_375 ?
C27 C28 1.414(11) . ?
C28 C29 1.413(12) . ?
C28 C28 1.421(16) 2_375 ?
C29 C30 1.378(12) . ?
C31 O4 1.261(11) . ?
C31 O10 1.276(11) . ?
C31 C32 1.492(12) . ?
C31 Ce1 2.944(9) . ?
C32 C36B 1.33(3) 2_376 ?
C32 C33 1.343(13) . ?
C32 C36A 1.46(3) 2_376 ?
C33 C34 1.403(15) . ?
C34 C34 1.35(2) 2_376 ?
C34 C35A 1.46(3) . ?
C34 C35B 1.47(2) . ?
C37 O14 1.211(15) . ?
C37 N6 1.300(14) . ?
N6 C39 1.446(13) . ?
N6 C40 1.459(14) . ?
C41 O18 1.238(11) . ?
C41 O1 1.250(11) . ?
C41 C42 1.505(12) . ?
C42 C43 1.345(12) . ?
C42 C44 1.422(12) . ?
C43 C46 1.416(12) 2_856 ?
C44 C45 1.375(12) . ?
C45 C46 1.411(12) . ?
C46 C46 1.448(17) 2_856 ?
C47 O3 1.221(11) . ?
C47 O5 1.247(11) . ?
C47 C48 1.518(12) . ?
C48 C49 1.363(12) . ?
C48 C50 1.399(13) . ?
C49 C52 1.447(12) 2_666 ?
C50 C51 1.384(13) . ?
C51 C52 1.393(13) . ?
C52 C52 1.401(18) 2_666 ?
C53A O9 1.222(14) . ?
C53A N1A 1.330(16) . ?
C61 O2 1.173(17) . ?
C61 O25 1.26(2) . ?
C61 C62 1.51(2) . ?
C62 C65 1.380(17) . ?
C62 C63 1.407(16) . ?
C63 C64 1.375(19) . ?
C64 C66 1.409(15) 2_565 ?
C65 C66 1.42(2) . ?
C66 C66 1.358(18) 2_565 ?
C67 O2 1.346(18) . ?
C67 N3 1.52(2) . ?
N3 C69 1.39(3) . ?
N3 C70 1.44(3) . ?
C71B O11 1.274(15) . ?
C71B N4B 1.31(2) . ?
N4B C73B 1.428(15) . ?
N4B C74B 1.432(15) . ?
C71A O11 1.305(15) . ?
C71A N4A 1.32(2) . ?
N4A C74A 1.427(15) . ?
N4A C73A 1.427(15) . ?
Ce1 O7 2.369(7) . ?
Ce1 O17 2.373(6) 1_455 ?
Ce1 O16 2.383(6) . ?
Ce1 O3 2.413(7) 1_455 ?
Ce1 O11 2.501(6) . ?
Ce1 O4 2.521(6) . ?
Ce1 O9 2.535(6) . ?
Ce1 O10 2.769(6) . ?
Ce2 O8 2.381(7) . ?
Ce2 O19 2.410(6) . ?
Ce2 O5 2.414(6) . ?
Ce2 O2 2.424(6) . ?
Ce2 O18 2.440(6) 1_455 ?
Ce2 O6 2.488(6) 1_455 ?
Ce2 O13 2.558(8) . ?
Ce2 O23 2.781(12) . ?
Ce3 O26 2.325(14) . ?
Ce3 O1 2.413(6) . ?
Ce3 O20 2.450(6) . ?
Ce3 O14 2.480(7) . ?
Ce3 O15 2.500(5) 1_745 ?
Ce3 O12 2.505(8) 1_745 ?
Ce3 O21 2.511(7) 1_655 ?
Ce3 O10 2.529(6) 1_745 ?
Ce3 O25 2.636(12) 1_655 ?
O9 C53B 1.226(14) . ?
O13 C57A 1.103(16) . ?
O13 C57B 1.110(18) . ?
C35A C36A 1.38(3) . ?
C35B C36B 1.37(3) . ?
C57A N2A 1.32(2) . ?
N2A C59A 1.473(18) . ?
N2A C60A 1.478(17) . ?
C57B N2B 1.33(2) . ?
N2B C60B 1.471(18) . ?
N2B C59B 1.475(18) . ?
C56B N1B 1.429(13) . ?
N1B C53B 1.331(16) . ?
N1B C55B 1.430(12) . ?
C56A N1A 1.424(12) . ?
C55A N1A 1.429(12) . ?

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
O12 C1 O7 125.1(9) . . ?
O12 C1 C2 118.4(9) . . ?
O7 C1 C2 116.4(9) . . ?
C3 C2 C11 120.6(8) . . ?
C3 C2 C1 120.0(8) . . ?
C11 C2 C1 119.4(8) . . ?
C2 C3 C4 120.7(8) . . ?
C5 C4 C3 122.9(8) . . ?
C5 C4 C9 118.1(8) . . ?
C3 C4 C9 118.9(8) . . ?
C6 C5 C4 122.0(9) . . ?
C5 C6 C7 119.4(9) . . ?
C8 C7 C6 120.2(8) . . ?
C8 C7 C12 120.6(8) . . ?
C6 C7 C12 119.2(8) . . ?
C7 C8 C9 122.2(8) . . ?
C10 C9 C4 118.8(7) . . ?
C10 C9 C8 123.1(8) . . ?
C4 C9 C8 118.1(8) . . ?
C11 C10 C9 120.8(8) . . ?
C10 C11 C2 120.2(8) . . ?
O19 C12 O17 124.3(8) . . ?
O19 C12 C7 117.8(8) . . ?
O17 C12 C7 117.9(7) . . ?
O21 C13 O8 124.5(10) . . ?
O21 C13 C14 118.9(11) . . ?
O8 C13 C14 116.6(12) . . ?
C15 C14 C23 119.8(8) . . ?
C15 C14 C13 120.4(10) . . ?
C23 C14 C13 119.8(9) . . ?
C14 C15 C16 122.1(9) . . ?
C15 C16 C17 123.5(8) . . ?
C15 C16 C21 118.3(8) . . ?
C17 C16 C21 118.2(7) . . ?
C18 C17 C16 121.4(8) . . ?
C17 C18 C19 121.5(8) . . ?
C20 C19 C18 119.0(7) . . ?
C20 C19 C24 120.2(7) . . ?
C18 C19 C24 120.8(7) . . ?
C19 C20 C21 121.2(7) . . ?
C22 C21 C20 122.5(8) . . ?
C22 C21 C16 118.8(8) . . ?
C20 C21 C16 118.7(8) . . ?
C23 C22 C21 121.2(9) . . ?
C22 C23 C14 119.9(9) . . ?
O20 C24 O6 122.6(8) . . ?
O20 C24 C19 119.7(8) . . ?
O6 C24 C19 117.7(8) . . ?
O15 C25 O16 124.6(7) . . ?
O15 C25 C26 117.5(8) . . ?
O16 C25 C26 117.8(7) . . ?
C27 C26 C30 119.6(7) . 2_375 ?
C27 C26 C25 120.8(7) . . ?
C30 C26 C25 119.5(7) 2_375 . ?
C26 C27 C28 121.1(7) . . ?
C29 C28 C27 122.1(8) . . ?
C29 C28 C28 118.7(9) . 2_375 ?
C27 C28 C28 119.2(9) . 2_375 ?
C30 C29 C28 120.7(8) . . ?
C29 C30 C26 120.6(8) . 2_375 ?
O4 C31 O10 120.3(8) . . ?
O4 C31 C32 119.6(8) . . ?
O10 C31 C32 119.7(8) . . ?
O4 C31 Ce1 58.3(4) . . ?
O10 C31 Ce1 69.5(5) . . ?
C32 C31 Ce1 145.7(7) . . ?
C36B C32 C33 117.8(14) 2_376 . ?
C33 C32 C36A 118.8(13) . 2_376 ?
C36B C32 C31 120.9(14) 2_376 . ?
C33 C32 C31 120.8(9) . . ?
C36A C32 C31 116.1(12) 2_376 . ?
C32 C33 C34 121.8(10) . . ?
C34 C34 C33 119.4(11) 2_376 . ?
C34 C34 C35A 118.8(14) 2_376 . ?
C33 C34 C35A 119.0(13) . . ?
C34 C34 C35B 114.9(14) 2_376 . ?
C33 C34 C35B 122.9(12) . . ?
O14 C37 N6 125.3(12) . . ?
C37 N6 C39 119.0(10) . . ?
C37 N6 C40 121.2(12) . . ?
C39 N6 C40 119.8(11) . . ?
O18 C41 O1 124.9(8) . . ?
O18 C41 C42 119.2(8) . . ?
O1 C41 C42 115.9(8) . . ?
C43 C42 C44 121.5(8) . . ?
C43 C42 C41 119.2(8) . . ?
C44 C42 C41 119.2(8) . . ?
C42 C43 C46 121.7(8) . 2_856 ?
C45 C44 C42 118.4(8) . . ?
C44 C45 C46 122.1(8) . . ?
C45 C46 C43 123.7(8) . 2_856 ?
C45 C46 C46 118.3(10) . 2_856 ?
C43 C46 C46 117.8(10) 2_856 2_856 ?
O3 C47 O5 124.1(8) . . ?
O3 C47 C48 120.5(8) . . ?
O5 C47 C48 115.3(9) . . ?
C49 C48 C50 120.1(8) . . ?
C49 C48 C47 119.7(8) . . ?
C50 C48 C47 120.1(8) . . ?
C48 C49 C52 120.0(8) . 2_666 ?
C51 C50 C48 121.4(8) . . ?
C50 C51 C52 119.0(9) . . ?
C51 C52 C52 121.2(10) . 2_666 ?
C51 C52 C49 120.7(8) . 2_666 ?
C52 C52 C49 118.1(9) 2_666 2_666 ?
O9 C53A N1A 123.9(17) . . ?
O2 C61 O25 123.4(15) . . ?
O2 C61 C62 118.2(14) . . ?
O25 C61 C62 117.9(14) . . ?
C65 C62 C63 116.7(15) . . ?
C65 C62 C61 121.0(13) . . ?
C63 C62 C61 122.3(13) . . ?
C64 C63 C62 121.6(12) . . ?
C63 C64 C66 120.4(11) . 2_565 ?
C62 C65 C66 121.6(13) . . ?
C66 C66 C64 118.1(17) 2_565 2_565 ?
C66 C66 C65 119.7(12) 2_565 . ?
C64 C66 C65 120.0(11) 2_565 . ?
O2 C67 N3 114.2(15) . . ?
C69 N3 C70 117.4(19) . . ?
C69 N3 C67 121.6(18) . . ?
C70 N3 C67 120.8(18) . . ?
O11 C71B N4B 124.1(15) . . ?
C71B N4B C73B 122.4(11) . . ?
C71B N4B C74B 120.2(11) . . ?
C73B N4B C74B 117.2(14) . . ?
O11 C71A N4A 127.9(14) . . ?
C71A N4A C74A 122.6(11) . . ?
C71A N4A C73A 119.6(11) . . ?
C74A N4A C73A 117.7(15) . . ?
O7 Ce1 O17 156.2(2) . 1_455 ?
O7 Ce1 O16 95.0(3) . . ?
O17 Ce1 O16 85.9(2) 1_455 . ?
O7 Ce1 O3 83.3(3) . 1_455 ?
O17 Ce1 O3 83.4(2) 1_455 1_455 ?
O16 Ce1 O3 147.7(2) . 1_455 ?
O7 Ce1 O11 77.6(3) . . ?
O17 Ce1 O11 79.9(2) 1_455 . ?
O16 Ce1 O11 74.1(2) . . ?
O3 Ce1 O11 74.1(2) 1_455 . ?
O7 Ce1 O4 127.1(2) . . ?
O17 Ce1 O4 76.4(2) 1_455 . ?
O16 Ce1 O4 78.2(2) . . ?
O3 Ce1 O4 127.9(3) 1_455 . ?
O11 Ce1 O4 144.5(2) . . ?
O7 Ce1 O9 79.7(3) . . ?
O17 Ce1 O9 114.5(3) 1_455 . ?
O16 Ce1 O9 139.4(2) . . ?
O3 Ce1 O9 72.2(3) 1_455 . ?
O11 Ce1 O9 141.1(2) . . ?
O4 Ce1 O9 73.6(2) . . ?
O7 Ce1 O10 79.0(2) . . ?
O17 Ce1 O10 123.27(19) 1_455 . ?
O16 Ce1 O10 71.04(18) . . ?
O3 Ce1 O10 139.0(2) 1_455 . ?
O11 Ce1 O10 135.6(2) . . ?
O4 Ce1 O10 48.90(19) . . ?
O9 Ce1 O10 68.4(2) . . ?
O7 Ce1 C31 101.9(3) . . ?
O17 Ce1 C31 101.6(2) 1_455 . ?
O16 Ce1 C31 80.1(2) . . ?
O3 Ce1 C31 131.9(3) 1_455 . ?
O11 Ce1 C31 154.0(2) . . ?
O4 Ce1 C31 25.2(2) . . ?
O9 Ce1 C31 62.1(2) . . ?
O10 Ce1 C31 25.6(2) . . ?
O8 Ce2 O19 132.9(2) . . ?
O8 Ce2 O5 83.9(3) . . ?
O19 Ce2 O5 90.8(2) . . ?
O8 Ce2 O2 77.1(2) . . ?
O19 Ce2 O2 71.7(2) . . ?
O5 Ce2 O2 131.2(2) . . ?
O8 Ce2 O18 74.8(2) . 1_455 ?
O19 Ce2 O18 150.8(2) . 1_455 ?
O5 Ce2 O18 82.3(2) . 1_455 ?
O2 Ce2 O18 132.8(2) . 1_455 ?
O8 Ce2 O6 124.1(3) . 1_455 ?
O19 Ce2 O6 84.6(2) . 1_455 ?
O5 Ce2 O6 144.4(3) . 1_455 ?
O2 Ce2 O6 80.6(2) . 1_455 ?
O18 Ce2 O6 84.7(2) 1_455 1_455 ?
O8 Ce2 O13 145.7(2) . . ?
O19 Ce2 O13 72.6(2) . . ?
O5 Ce2 O13 71.7(3) . . ?
O2 Ce2 O13 137.2(2) . . ?
O18 Ce2 O13 78.2(2) 1_455 . ?
O6 Ce2 O13 73.2(2) 1_455 . ?
O8 Ce2 O23 64.1(3) . . ?
O19 Ce2 O23 71.8(3) . . ?
O5 Ce2 O23 63.4(3) . . ?
O2 Ce2 O23 67.8(3) . . ?
O18 Ce2 O23 127.8(3) 1_455 . ?
O6 Ce2 O23 145.0(3) 1_455 . ?
O13 Ce2 O23 121.0(3) . . ?
O26 Ce3 O1 125.6(4) . . ?
O26 Ce3 O20 81.9(4) . . ?
O1 Ce3 O20 72.4(2) . . ?
O26 Ce3 O14 68.1(4) . . ?
O1 Ce3 O14 142.4(2) . . ?
O20 Ce3 O14 143.5(3) . . ?
O1 Ce3 O15 140.2(2) . 1_745 ?
O20 Ce3 O15 78.9(2) . 1_745 ?
O14 Ce3 O15 73.9(2) . 1_745 ?
O1 Ce3 O12 75.0(2) . 1_745 ?
O20 Ce3 O12 143.1(2) . 1_745 ?
O14 Ce3 O12 72.7(3) . 1_745 ?
O15 Ce3 O12 118.4(2) 1_745 1_745 ?
O1 Ce3 O21 76.6(3) . 1_655 ?
O20 Ce3 O21 117.5(3) . 1_655 ?
O14 Ce3 O21 74.7(3) . 1_655 ?
O15 Ce3 O21 142.5(2) 1_745 1_655 ?
O12 Ce3 O21 70.0(3) 1_745 1_655 ?
O1 Ce3 O10 81.1(2) . 1_745 ?
O20 Ce3 O10 86.4(2) . 1_745 ?
O14 Ce3 O10 106.1(3) . 1_745 ?
O15 Ce3 O10 69.9(2) 1_745 1_745 ?
O12 Ce3 O10 71.8(2) 1_745 1_745 ?
O21 Ce3 O10 139.5(3) 1_655 1_745 ?
O1 Ce3 O25 115.8(3) . 1_655 ?
O20 Ce3 O25 65.5(3) . 1_655 ?
O14 Ce3 O25 83.8(4) . 1_655 ?
O15 Ce3 O25 74.4(3) 1_745 1_655 ?
O12 Ce3 O25 147.4(3) 1_745 1_655 ?
O21 Ce3 O25 82.4(4) 1_655 1_655 ?
O10 Ce3 O25 138.1(3) 1_745 1_655 ?
C41 O1 Ce3 154.3(7) . . ?
C61 O2 Ce2 136.4(9) . . ?
C67 O2 Ce2 136.4(8) . . ?
C47 O3 Ce1 163.0(7) . 1_655 ?
C31 O4 Ce1 96.5(5) . . ?
C47 O5 Ce2 151.4(6) . . ?
C24 O6 Ce2 115.0(6) . 1_655 ?
C1 O7 Ce1 144.2(7) . . ?
C13 O8 Ce2 173.9(9) . . ?
C53A O9 Ce1 132.5(11) . . ?
C53B O9 Ce1 132.8(11) . . ?
C31 O10 Ce3 148.6(6) . 1_365 ?
C31 O10 Ce1 84.9(5) . . ?
Ce3 O10 Ce1 119.2(2) 1_365 . ?
C71B O11 Ce1 123.1(10) . . ?
C71A O11 Ce1 120.2(9) . . ?
C1 O12 Ce3 135.1(6) . 1_365 ?
C57A O13 Ce2 137.4(10) . . ?
C57B O13 Ce2 145(2) . . ?
C37 O14 Ce3 144.9(10) . . ?
C25 O15 Ce3 133.5(5) . 1_365 ?
C25 O16 Ce1 139.9(5) . . ?
C12 O17 Ce1 156.7(6) . 1_655 ?
C41 O18 Ce2 123.5(6) . 1_655 ?
C12 O19 Ce2 151.9(6) . . ?
C24 O20 Ce3 173.9(6) . . ?
C13 O21 Ce3 119.0(7) . 1_455 ?
C61 O25 Ce3 129.2(10) . 1_455 ?
C36A C35A C34 117(2) . . ?
C36B C35B C34 119.2(19) . . ?
C35A C36A C32 119(2) . 2_376 ?
C32 C36B C35B 121(2) 2_376 . ?
O13 C57A N2A 123.5(17) . . ?
C57A N2A C59A 127(2) . . ?
C57A N2A C60A 120.7(18) . . ?
C59A N2A C60A 112(2) . . ?
O13 C57B N2B 152(3) . . ?
C57B N2B C60B 135(3) . . ?
C57B N2B C59B 112(3) . . ?
C60B N2B C59B 112(2) . . ?
C53B N1B C56B 116.8(16) . . ?
C53B N1B C55B 127.5(15) . . ?
C56B N1B C55B 115.7(12) . . ?
C53A N1A C56A 121.4(15) . . ?
C53A N1A C55A 122.3(16) . . ?
C56A N1A C55A 116.1(12) . . ?
O9 C53B N1B 129.6(18) . . ?

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
O12 C1 C2 C3 177.6(10) . . . . ?
O7 C1 C2 C3 -0.7(15) . . . . ?
O12 C1 C2 C11 -4.9(15) . . . . ?
O7 C1 C2 C11 176.8(9) . . . . ?
C11 C2 C3 C4 -0.4(16) . . . . ?
C1 C2 C3 C4 177.1(10) . . . . ?
C2 C3 C4 C5 -179.4(11) . . . . ?
C2 C3 C4 C9 -1.5(16) . . . . ?
C3 C4 C5 C6 -179.4(13) . . . . ?
C9 C4 C5 C6 3(2) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C5 C6 C7 C8 2.2(18) . . . . ?
C5 C6 C7 C12 -179.4(11) . . . . ?
C6 C7 C8 C9 -1.0(15) . . . . ?
C12 C7 C8 C9 -179.4(8) . . . . ?
C5 C4 C9 C10 -179.2(10) . . . . ?
C3 C4 C9 C10 2.8(15) . . . . ?
C5 C4 C9 C8 -1.4(15) . . . . ?
C3 C4 C9 C8 -179.4(9) . . . . ?
C7 C8 C9 C10 178.4(9) . . . . ?
C7 C8 C9 C4 0.6(14) . . . . ?
C4 C9 C10 C11 -2.3(14) . . . . ?
C8 C9 C10 C11 -180.0(9) . . . . ?
C9 C10 C11 C2 0.4(14) . . . . ?
C3 C2 C11 C10 1.0(15) . . . . ?
C1 C2 C11 C10 -176.6(9) . . . . ?
C8 C7 C12 O19 173.0(9) . . . . ?
C6 C7 C12 O19 -5.4(14) . . . . ?
C8 C7 C12 O17 -5.8(13) . . . . ?
C6 C7 C12 O17 175.8(10) . . . . ?
O21 C13 C14 C15 8.8(17) . . . . ?
O8 C13 C14 C15 -172.7(10) . . . . ?
O21 C13 C14 C23 -173.9(11) . . . . ?
O8 C13 C14 C23 4.7(16) . . . . ?
C23 C14 C15 C16 1.3(16) . . . . ?
C13 C14 C15 C16 178.7(10) . . . . ?
C14 C15 C16 C17 179.1(10) . . . . ?
C14 C15 C16 C21 -1.1(15) . . . . ?
C15 C16 C17 C18 179.2(10) . . . . ?
C21 C16 C17 C18 -0.6(15) . . . . ?
C16 C17 C18 C19 -0.1(15) . . . . ?
C17 C18 C19 C20 0.6(14) . . . . ?
C17 C18 C19 C24 -178.9(9) . . . . ?
C18 C19 C20 C21 -0.4(13) . . . . ?
C24 C19 C20 C21 179.1(8) . . . . ?
C19 C20 C21 C22 -179.3(9) . . . . ?
C19 C20 C21 C16 -0.3(14) . . . . ?
C15 C16 C21 C22 0.1(14) . . . . ?
C17 C16 C21 C22 179.9(9) . . . . ?
C15 C16 C21 C20 -179.0(9) . . . . ?
C17 C16 C21 C20 0.8(14) . . . . ?
C20 C21 C22 C23 179.8(10) . . . . ?
C16 C21 C22 C23 0.7(16) . . . . ?
C21 C22 C23 C14 -0.5(18) . . . . ?
C15 C14 C23 C22 -0.5(17) . . . . ?
C13 C14 C23 C22 -177.9(11) . . . . ?
C20 C19 C24 O20 178.6(8) . . . . ?
C18 C19 C24 O20 -1.8(13) . . . . ?
C20 C19 C24 O6 -3.1(13) . . . . ?
C18 C19 C24 O6 176.4(8) . . . . ?
O15 C25 C26 C27 -168.6(8) . . . . ?
O16 C25 C26 C27 12.9(13) . . . . ?
O15 C25 C26 C30 13.5(12) . . . 2_375 ?
O16 C25 C26 C30 -165.1(8) . . . 2_375 ?
C30 C26 C27 C28 2.5(13) 2_375 . . . ?
C25 C26 C27 C28 -175.5(8) . . . . ?
C26 C27 C28 C29 178.8(9) . . . . ?
C26 C27 C28 C28 0.3(16) . . . 2_375 ?
C27 C28 C29 C30 -178.3(9) . . . . ?
C28 C28 C29 C30 0.2(16) 2_375 . . . ?
C28 C29 C30 C26 -3.0(15) . . . 2_375 ?
O4 C31 C32 C36B -20.2(19) . . . 2_376 ?
O10 C31 C32 C36B 166.7(15) . . . 2_376 ?
Ce1 C31 C32 C36B -96.4(17) . . . 2_376 ?
O4 C31 C32 C33 168.8(11) . . . . ?
O10 C31 C32 C33 -4.3(15) . . . . ?
Ce1 C31 C32 C33 92.6(15) . . . . ?
O4 C31 C32 C36A 12.2(17) . . . 2_376 ?
O10 C31 C32 C36A -160.9(14) . . . 2_376 ?
Ce1 C31 C32 C36A -63.9(18) . . . 2_376 ?
C36B C32 C33 C34 20(2) 2_376 . . . ?
C36A C32 C33 C34 -12(2) 2_376 . . . ?
C31 C32 C33 C34 -168.3(11) . . . . ?
C32 C33 C34 C34 0(2) . . . 2_376 ?
C32 C33 C34 C35A -160.7(17) . . . . ?
C32 C33 C34 C35B 160.0(15) . . . . ?
O14 C37 N6 C39 0(2) . . . . ?
O14 C37 N6 C40 177.2(14) . . . . ?
O18 C41 C42 C43 -164.8(8) . . . . ?
O1 C41 C42 C43 14.9(13) . . . . ?
O18 C41 C42 C44 16.7(13) . . . . ?
O1 C41 C42 C44 -163.5(8) . . . . ?
C44 C42 C43 C46 -1.4(14) . . . 2_856 ?
C41 C42 C43 C46 -179.8(8) . . . 2_856 ?
C43 C42 C44 C45 0.1(14) . . . . ?
C41 C42 C44 C45 178.5(9) . . . . ?
C42 C44 C45 C46 -0.4(15) . . . . ?
C44 C45 C46 C43 178.6(9) . . . 2_856 ?
C44 C45 C46 C46 2.0(17) . . . 2_856 ?
O3 C47 C48 C49 -2.5(14) . . . . ?
O5 C47 C48 C49 176.1(9) . . . . ?
O3 C47 C48 C50 177.1(10) . . . . ?
O5 C47 C48 C50 -4.4(13) . . . . ?
C50 C48 C49 C52 -2.9(15) . . . 2_666 ?
C47 C48 C49 C52 176.7(8) . . . 2_666 ?
C49 C48 C50 C51 3.5(16) . . . . ?
C47 C48 C50 C51 -176.0(10) . . . . ?
C48 C50 C51 C52 -2.7(17) . . . . ?
C50 C51 C52 C52 1.4(19) . . . 2_666 ?
C50 C51 C52 C49 -179.5(10) . . . 2_666 ?
O2 C61 C62 C65 -19(2) . . . . ?
O25 C61 C62 C65 169.5(16) . . . . ?
O2 C61 C62 C63 161.8(15) . . . . ?
O25 C61 C62 C63 -10(2) . . . . ?
C65 C62 C63 C64 -1(2) . . . . ?
C61 C62 C63 C64 178.3(15) . . . . ?
C62 C63 C64 C66 6(2) . . . 2_565 ?
C63 C62 C65 C66 5(3) . . . . ?
C61 C62 C65 C66 -175.0(16) . . . . ?
C62 C65 C66 C66 -13(3) . . . 2_565 ?
C62 C65 C66 C64 -175.7(16) . . . 2_565 ?
O2 C67 N3 C69 -11(3) . . . . ?
O2 C67 N3 C70 172.4(16) . . . . ?
O11 C71B N4B C73B 11(3) . . . . ?
O11 C71B N4B C74B -163.4(18) . . . . ?
O11 C71A N4A C74A -179(2) . . . . ?
O11 C71A N4A C73A 5(3) . . . . ?
O18 C41 O1 Ce3 54.9(19) . . . . ?
C42 C41 O1 Ce3 -124.8(12) . . . . ?
O25 C61 O2 Ce2 -65(2) . . . . ?
C62 C61 O2 Ce2 123.4(12) . . . . ?
N3 C67 O2 Ce2 -120.1(13) . . . . ?
O5 C47 O3 Ce1 87(2) . . . 1_655 ?
C48 C47 O3 Ce1 -95(2) . . . 1_655 ?
O10 C31 O4 Ce1 33.1(9) . . . . ?
C32 C31 O4 Ce1 -140.0(8) . . . . ?
O3 C47 O5 Ce2 -6(2) . . . . ?
C48 C47 O5 Ce2 175.8(10) . . . . ?
O20 C24 O6 Ce2 7.0(11) . . . 1_655 ?
C19 C24 O6 Ce2 -171.2(6) . . . 1_655 ?
O12 C1 O7 Ce1 5(2) . . . . ?
C2 C1 O7 Ce1 -176.6(8) . . . . ?
N1A C53A O9 Ce1 -168(2) . . . . ?
O4 C31 O10 Ce3 112.8(11) . . . 1_365 ?
C32 C31 O10 Ce3 -74.1(13) . . . 1_365 ?
Ce1 C31 O10 Ce3 142.5(10) . . . 1_365 ?
O4 C31 O10 Ce1 -29.7(8) . . . . ?
C32 C31 O10 Ce1 143.3(8) . . . . ?
N4B C71B O11 Ce1 -142.5(17) . . . . ?
N4A C71A O11 Ce1 173.8(17) . . . . ?
O7 C1 O12 Ce3 -52.7(18) . . . 1_365 ?
C2 C1 O12 Ce3 129.2(8) . . . 1_365 ?
N6 C37 O14 Ce3 -132.2(12) . . . . ?
O16 C25 O15 Ce3 -6.3(13) . . . 1_365 ?
C26 C25 O15 Ce3 175.2(5) . . . 1_365 ?
O15 C25 O16 Ce1 69.1(12) . . . . ?
C26 C25 O16 Ce1 -112.4(8) . . . . ?
O19 C12 O17 Ce1 -55(2) . . . 1_655 ?
C7 C12 O17 Ce1 123.6(13) . . . 1_655 ?
O1 C41 O18 Ce2 -47.0(12) . . . 1_655 ?
C42 C41 O18 Ce2 132.7(7) . . . 1_655 ?
O17 C12 O19 Ce2 74.8(16) . . . . ?
C7 C12 O19 Ce2 -103.9(12) . . . . ?
O8 C13 O21 Ce3 -10.9(16) . . . 1_455 ?
C14 C13 O21 Ce3 167.5(7) . . . 1_455 ?
O2 C61 O25 Ce3 67(2) . . . 1_455 ?
C62 C61 O25 Ce3 -121.8(13) . . . 1_455 ?
C34 C34 C35A C36A 26(3) 2_376 . . . ?
C33 C34 C35A C36A -173(2) . . . . ?
C34 C34 C35B C36B -18(3) 2_376 . . . ?
C33 C34 C35B C36B -179.2(19) . . . . ?
C34 C35A C36A C32 -13(4) . . . 2_376 ?
C34 C35B C36B C32 -1(4) . . . 2_376 ?
Ce2 O13 C57A N2A -137.1(17) . . . . ?
O13 C57A N2A C59A -172(3) . . . . ?
O13 C57A N2A C60A -1(3) . . . . ?
Ce2 O13 C57B N2B 138(6) . . . . ?
O13 C57B N2B C60B -178(6) . . . . ?
O13 C57B N2B C59B -7(9) . . . . ?
O9 C53A N1A C56A 6(6) . . . . ?
O9 C53A N1A C55A -177(3) . . . . ?
Ce1 O9 C53B N1B 176(3) . . . . ?
C56B N1B C53B O9 -6(6) . . . . ?
C55B N1B C53B O9 176(3) . . . . ?

_refine_diff_density_max         1.899
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.126

