# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_NU-351
_database_code_depnum_ccdc_archive 'CCDC 2167180'
loop_
_audit_author_name
_audit_author_address
'Haomiao Xie'
;Northwestern University
United States of America
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2022-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Ce5 N4 O34'
_chemical_formula_sum            'C72 H60 Ce5 N4 O34'
_chemical_formula_weight         2225.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce C O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.9994(2)
_cell_length_b                   15.2612(3)
_cell_length_c                   17.7824(3)
_cell_angle_alpha                89.9738(15)
_cell_angle_beta                 86.8717(14)
_cell_angle_gamma                89.3377(13)
_cell_volume                     3793.24(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28735
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      79.1000
_cell_measurement_theta_min      3.9210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2164
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45422
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.674
_diffrn_reflns_theta_min         3.819
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -48.00   0.50    2.50    --  -47.42 137.00 -56.00   84
  2  ω     34.00 102.00   0.50    2.50    --   47.42-137.00-120.00  136
  3  ω     69.00  95.00   0.50    2.50    --   47.42 132.00 126.00   52
  4  ω     68.00  93.00   0.50    2.50    --   47.42 137.00 -56.00   50
  5  ω    -99.00 -74.00   0.50   10.00    -- -106.00 132.00 126.00   50
  6  ω   -101.00 -76.00   0.50   10.00    -- -106.00 137.00 -56.00   50
  7  ω     90.00 121.00   0.50   10.00    --  113.25-137.00-120.00   62
  8  ω     95.00 134.00   0.50   10.00    --  113.25 132.00 126.00   78
  9  ω     92.00 117.00   0.50   10.00    --  113.25-132.00  56.00   50
 10  ω     67.00 155.00   0.50   10.00    --  113.25 137.00 -56.00  176
 11  ω   -115.00 -79.00   0.50    2.50    --  -47.42   0.00 -60.00   72
 12  ω   -115.00 -77.00   0.50    2.50    --  -47.42   0.00  90.00   76
 13  ω    -27.00  17.00   0.50    2.50    --   47.42 -19.00 -30.00   88
 14  ω    -27.00  13.00   0.50    2.50    --   47.42 -19.00 -60.00   80
 15  ω    -21.00  16.00   0.50    2.50    --   47.42 -19.00-120.00   74
 16  ω    -74.00 -34.00   0.50   10.00    -- -106.00  61.00 150.00   80
 17  ω    -66.00 -36.00   0.50   10.00    -- -106.00 103.00  77.07   60
 18  ω   -106.00 -70.00   0.50   10.00    -- -106.00 103.00  77.07   72
 19  ω   -134.00 -84.00   0.50   10.00    -- -106.00 -77.00 -30.00  100
 20  ω    101.00 178.00   0.50   10.00    --  113.25  30.00 -60.00  154
 21  ω     50.00 136.00   0.50   10.00    --  113.25 -77.00  30.00  172
 22  ω    152.00 178.00   0.50   10.00    --  113.25  30.00 120.00   52
 23  ω    107.00 133.00   0.50   10.00    --  113.25  30.00 120.00   52
 24  ω    101.00 176.00   0.50   10.00    --  113.25  30.00  60.00  150
 25  ω     42.00  69.00   0.50   10.00    --  113.25 -61.00-180.00   54
 26  ω     70.00 106.00   0.50   10.00    --  113.25 -94.00 120.00   72
 27  ω     42.00 102.00   0.50   10.00    --  113.25 -94.00  30.00  120
 28  ω     43.00  68.00   0.50   10.00    --  113.25 -61.00 -90.00   50
 29  ω     10.00  35.00   0.50    2.50    --    0.78   4.00 -70.00   50
 30  ω    -71.00 -34.00   0.50    2.50    --    0.78  -4.00 113.00   74
 31  ω    -12.00  14.00   0.50    2.50    --    0.78 -99.00-150.00   52
 32  ω    -23.00  26.00   0.50    2.50    --    0.78 -99.00  60.00   98
 33  ω   -128.00-102.00   0.50   10.00    --  -78.30 -57.00 150.00   52
 34  ω    -42.00 -17.00   0.50   10.00    --  -78.30  37.00   0.00   50
 35  ω    -95.00 -35.00   0.50   10.00    --  -78.30  77.00 -60.00  120
 36  ω   -101.00 -69.00   0.50   10.00    --  -78.30 -57.00 150.00   64
 37  ω    -66.00 -10.00   0.50   10.00    --  -78.30  57.00 -60.00  112
 38  ω    -42.00 -17.00   0.50   10.00    --  -78.30  37.00 -60.00   50
 39  ω    -42.00 -16.00   0.50   10.00    --  -78.30  37.00-150.00   52
 40  ω    -64.00 -27.00   0.50   10.00    --  -78.30  77.00-120.00   74
 41  ω    -64.00 -36.00   0.50   10.00    --  -78.30  57.00  30.00   56
 42  ω    111.00 152.00   0.50   10.00    --   79.86   0.00-120.00   82
 43  ω      7.00  36.00   0.50   10.00    --   79.86 -37.00-150.00   58
 44  ω     12.00  38.00   0.50   10.00    --   79.86 -37.00  60.00   52
 45  ω    111.00 142.00   0.50   10.00    --   79.86   0.00-150.00   62
 46  ω      9.00  35.00   0.50   10.00    --   79.86 -37.00 -30.00   52
 47  ω      8.00  38.00   0.50   10.00    --   79.86 -37.00   0.00   60
 48  ω   -116.00 -91.00   0.50   10.00    --  -78.30  -4.00 113.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1101715000
_diffrn_orient_matrix_UB_12      0.0016230000
_diffrn_orient_matrix_UB_13      -0.0041188000
_diffrn_orient_matrix_UB_21      0.0030588000
_diffrn_orient_matrix_UB_22      -0.1009230000
_diffrn_orient_matrix_UB_23      -0.0016975000
_diffrn_orient_matrix_UB_31      0.0007255000
_diffrn_orient_matrix_UB_32      0.0018838000
_diffrn_orient_matrix_UB_33      -0.0866512000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14035
_reflns_number_total             14925
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         7.856
_refine_diff_density_min         -5.860
_refine_diff_density_rms         0.476
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         14925
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.1205
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+623.2277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3275
_refine_ls_wR_factor_ref         0.3285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C12 \\sim O14 \\sim O13: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C12 \\sim O13 \\sim C6 \\sim C7 \\sim C11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C15 \\sim O16 \\sim O17 \\sim C9: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C24 \\sim C25 \\sim C28 \\sim C29 \\sim C27 \\sim C26 \\sim C33: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C94) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O96) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq, Uanis(O31) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C30) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O93) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C94) = Uanis(C30)
Uanis(O31) = Uanis(O96)
2.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C56(H56), C20(H20), C7(H7), C38(H38), C49(H49), C8(H8), C55(H55),
 C37(H37), C68(H68), C11(H11), C28(H28), C62(H62), C43(H43), C19(H19), C86(H86),
  C10(H10), C29(H29), C89(H89), C67(H67), C25(H25), C108(H108), C90(H90),
 C26(H26), C98(H98), C87(H87), C103(H103), C77(H77), C74(H74), C78(H78),
 C75(H75), C113(H113)
2.c Idealised Me refined as rotating group:
 C106(H10A,H10B,H10C), C105(H10D,H10E,H10F), C111(H11A,H11B,H11C), C110(H11D,
 H11E,H11F), C101(H10G,H10H,H10I), C100(H10J,H10K,H10L), C116(H11G,H11H,H11I),
 C115(H11J,H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.51509(8) 0.25067(7) 0.75294(6) 0.0106(2) Uani 1 1 d . . . . .
Ce2 Ce 0.74024(8) 1.07675(7) 0.76115(6) 0.0126(3) Uani 1 1 d . . . . .
Ce3 Ce 0.14356(9) 0.65918(8) 0.73755(7) 0.0180(3) Uani 1 1 d . . . . .
Ce4 Ce 0.30817(8) 0.42769(8) 0.77560(7) 0.0157(3) Uani 1 1 d . . . . .
Ce5 Ce 0.86907(8) 0.84412(8) 0.75428(7) 0.0174(3) Uani 1 1 d . . . . .
O13 O -0.3213(9) 0.2478(8) 0.7398(7) 0.009(2) Uani 1 1 d . U . . .
O23 O 0.4423(10) 1.1524(9) 0.8488(8) 0.015(3) Uani 1 1 d . . . . .
C30 C 0.2526(13) 0.2452(12) 0.7494(10) 0.0065(18) Uani 1 1 d . U . . .
O35 O 1.0343(13) 0.8595(12) 0.7546(9) 0.028(4) Uani 1 1 d . . . . .
O22 O 0.5975(10) 1.1340(10) 0.8382(8) 0.017(3) Uani 1 1 d . U . . .
O41 O 0.8874(10) 0.9978(11) 0.8178(8) 0.020(3) Uani 1 1 d . . . . .
O34 O 0.1873(12) 0.8201(11) 0.7362(10) 0.027(4) Uani 1 1 d . . . . .
O46 O 0.4588(10) 0.4109(10) 0.6955(9) 0.020(3) Uani 1 1 d . . . . .
O40 O 0.7912(10) 1.0719(10) 0.8983(9) 0.018(3) Uani 1 1 d . . . . .
O52 O 0.8369(11) 0.9703(12) 0.6701(9) 0.024(4) Uani 1 1 d . . . . .
O59 O 0.4237(11) 0.3508(10) 0.8527(8) 0.018(3) Uani 1 1 d . . . . .
O64 O 0.5215(11) 1.1258(9) 0.6730(9) 0.019(3) Uani 1 1 d . . . . .
O58 O 0.5793(11) 0.3375(11) 0.8578(9) 0.022(3) Uani 1 1 d . . . . .
O72 O 0.2238(12) 0.4319(12) 0.9013(10) 0.028(4) Uani 1 1 d . . . . .
O53 O 0.8727(11) 1.1098(11) 0.6604(9) 0.022(3) Uani 1 1 d . . . . .
O81 O -0.0647(13) 0.2900(13) 0.3730(10) 0.033(4) Uani 1 1 d . . . . .
O84 O 0.1123(15) 0.5281(13) 0.6627(10) 0.039(5) Uani 1 1 d . . . . .
O47 O 0.5350(13) 0.3126(12) 0.6220(9) 0.030(4) Uani 1 1 d . . . . .
O70 O 0.1487(11) 0.5151(10) 0.8216(9) 0.022(3) Uani 1 1 d . . . . .
O14 O -0.1788(12) 0.2151(11) 0.7938(9) 0.023(3) Uani 1 1 d . U . . .
O92 O 0.7174(12) 0.9057(12) 0.8116(10) 0.030(4) Uani 1 1 d . . . . .
O32 O 0.1961(11) 0.2980(10) 0.7710(11) 0.030(4) Uani 1 1 d . . . . .
O97 O 0.1536(12) 0.7057(12) 0.8725(10) 0.031(4) Uani 1 1 d . . . . .
O102 O 0.2595(13) 0.6727(13) 0.6287(10) 0.033(4) Uani 1 1 d . . . . .
O16 O -0.0166(13) 0.6507(11) 0.7713(10) 0.030(3) Uani 1 1 d . U . . .
O83 O 0.2467(13) 0.4473(13) 0.6582(10) 0.032(4) Uani 1 1 d . . . . .
O80 O 0.0708(13) 0.2143(13) 0.3628(10) 0.033(4) Uani 1 1 d . . . . .
O107 O 0.8814(13) 0.8093(12) 0.8883(10) 0.033(4) Uani 1 1 d . . . . .
O65 O 0.6675(11) 1.0808(12) 0.6355(9) 0.027(4) Uani 1 1 d . . . . .
O96 O 0.3070(12) 0.6099(11) 0.7675(9) 0.026(3) Uani 1 1 d . U . . .
C51 C 0.8817(14) 1.0360(15) 0.6368(11) 0.016(4) Uani 1 1 d . . . . .
C39 C 0.8664(16) 1.0261(13) 0.8828(13) 0.018(4) Uani 1 1 d . . . . .
O95 O 0.4215(13) 0.5359(12) 0.8229(12) 0.036(4) Uani 1 1 d . . . . .
O93 O 0.5975(11) 0.9745(10) 0.7575(9) 0.022(3) Uani 1 1 d . U . . .
C42 C 0.4979(16) 0.4466(15) 0.5642(13) 0.021(5) Uani 1 1 d . . . . .
C36 C 0.9352(14) 1.0136(13) 0.9442(12) 0.014(4) Uani 1 1 d . . . . .
C21 C 0.5146(15) 1.1148(14) 0.8722(12) 0.016(4) Uani 1 1 d . U . . .
C54 C 0.5002(16) 0.4366(13) 0.9436(12) 0.017(4) Uani 1 1 d . . . . .
C44 C 0.4452(16) 0.5243(16) 0.5655(14) 0.024(5) Uani 1 1 d . . . . .
H44 H 0.408152 0.541677 0.609424 0.029 Uiso 1 1 calc R U . . .
N109 N 0.8980(16) 0.7861(16) 1.0124(12) 0.034(5) Uani 1 1 d . . . . .
C56 C 0.5844(15) 0.4823(16) 0.9561(13) 0.022(5) Uani 1 1 d . . . . .
H56 H 0.641975 0.469845 0.927128 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5782(16) 0.9579(17) 1.0253(13) 0.024(5) Uani 1 1 d . . . . .
H20 H 0.633962 0.930367 1.042930 0.028 Uiso 1 1 calc R U . . .
O17 O -0.1768(13) 0.6897(11) 0.7713(10) 0.030(3) Uani 1 1 d . U . . .
C7 C -0.2686(16) 0.4319(16) 0.7531(13) 0.022(4) Uani 1 1 d . U . . .
H7 H -0.333750 0.419297 0.745661 0.027 Uiso 1 1 calc R U . . .
O112 O 0.7301(13) 0.8082(14) 0.6743(12) 0.040(5) Uani 1 1 d . . . . .
C38 C 0.9096(15) 1.0357(16) 1.0169(13) 0.021(5) Uani 1 1 d . . . . .
H38 H 0.848205 1.060706 1.028744 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5085(15) 1.0552(14) 0.9364(12) 0.014(4) Uani 1 1 d . . . . .
C49 C 0.9320(19) 0.9395(18) 0.5253(14) 0.031(6) Uani 1 1 d . . . . .
H49 H 0.885055 0.898443 0.542155 0.037 Uiso 1 1 calc R U . . .
C6 C -0.2043(15) 0.3655(15) 0.7606(12) 0.018(3) Uani 1 1 d . U . . .
C8 C -0.2385(15) 0.5189(14) 0.7565(15) 0.023(5) Uani 1 1 d . . . . .
H8 H -0.284381 0.564836 0.753102 0.028 Uiso 1 1 calc R U . . .
N99 N 0.2555(16) 0.7387(15) 0.9632(13) 0.033(5) Uani 1 1 d . . . . .
C15 C -0.1131(17) 0.6366(16) 0.7664(14) 0.024(3) Uani 1 1 d . U . . .
C24 C 1.2247(16) 1.1469(16) 0.7393(14) 0.023(3) Uani 1 1 d . U . . .
C94 C 0.3916(13) 0.6067(12) 0.7971(10) 0.0065(18) Uani 1 1 d . U . . .
C55 C 0.4187(17) 0.4539(15) 0.9881(12) 0.020(5) Uani 1 1 d . . . . .
H55 H 0.362760 0.421117 0.980371 0.024 Uiso 1 1 calc R U . . .
C37 C 1.0278(16) 0.9781(17) 0.9262(12) 0.022(5) Uani 1 1 d . . . . .
H37 H 1.046847 0.963771 0.875585 0.026 Uiso 1 1 calc R U . . .
C68 C 0.0768(17) 0.4430(15) 1.0110(13) 0.023(5) Uani 1 1 d . . . . .
H68 H 0.128930 0.404336 1.019031 0.027 Uiso 1 1 calc R U . . .
C66 C 0.0750(16) 0.4908(15) 0.9451(13) 0.021(5) Uani 1 1 d . . . . .
C69 C 0.1538(14) 0.4794(14) 0.8857(11) 0.015(4) Uani 1 1 d . U . . .
C11 C -0.1066(16) 0.3868(15) 0.7684(13) 0.021(4) Uani 1 1 d . U . . .
H11 H -0.060856 0.340774 0.772355 0.025 Uiso 1 1 calc R U . . .
C28 C 1.0948(16) 1.0439(15) 0.7402(14) 0.022(3) Uani 1 1 d . U . . .
H28 H 1.028032 1.033071 0.741873 0.027 Uiso 1 1 calc R U . . .
C62 C 0.5986(16) 1.0026(16) 0.5076(13) 0.023(5) Uani 1 1 d . . . . .
H62 H 0.665880 1.004364 0.512070 0.027 Uiso 1 1 calc R U . . .
C45 C 0.4983(16) 0.3867(16) 0.6316(13) 0.021(5) Uani 1 1 d . U . . .
C63 C 0.5780(17) 1.0881(15) 0.6300(13) 0.022(5) Uani 1 1 d . . . . .
C60 C 0.5386(16) 1.0410(15) 0.5623(12) 0.019(4) Uani 1 1 d . . . . .
C61 C 0.5618(17) 0.9610(15) 0.4454(13) 0.022(5) Uani 1 1 d . . . . .
H61A H 0.585112 0.899519 0.445366 0.026 Uiso 1 1 calc R U . . .
H61B H 0.590752 0.989056 0.399611 0.026 Uiso 1 1 calc R U . . .
C43 C 0.5523(18) 0.4238(16) 0.4989(14) 0.025(5) Uani 1 1 d . . . . .
H43 H 0.588920 0.370977 0.498458 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5861(16) 1.0100(16) 0.9622(14) 0.025(5) Uani 1 1 d . . . . .
H19 H 0.646613 1.014985 0.935723 0.029 Uiso 1 1 calc R U . . .
C12 C -0.2268(14) 0.2680(13) 0.7611(11) 0.014(3) Uani 1 1 d . U . . .
C88 C 0.4487(17) 0.6878(15) 0.7982(15) 0.027(5) Uani 1 1 d . . . . .
C86 C 0.4801(17) 0.8360(17) 0.7597(14) 0.026(5) Uani 1 1 d . . . . .
H86 H 0.464219 0.886934 0.732088 0.031 Uiso 1 1 calc R U . . .
C10 C -0.0774(16) 0.4705(17) 0.7704(13) 0.025(5) Uani 1 1 d . . . . .
H10 H -0.011683 0.482380 0.775656 0.030 Uiso 1 1 calc R U . . .
C48 C 0.9433(16) 1.0152(15) 0.5657(13) 0.021(5) Uani 1 1 d . . . . .
C27 C 1.1598(16) 0.9734(15) 0.7380(13) 0.021(3) Uani 1 1 d . U . . .
C29 C 1.1263(15) 1.1273(15) 0.7401(13) 0.021(3) Uani 1 1 d . U . . .
H29 H 1.080937 1.174090 0.740512 0.025 Uiso 1 1 calc R U . . .
C89 C 0.5346(18) 0.6842(16) 0.8370(15) 0.027(5) Uani 1 1 d . . . . .
H89 H 0.552628 0.632475 0.862674 0.032 Uiso 1 1 calc R U . . .
C91 C 0.6264(16) 0.9112(16) 0.7886(14) 0.024(5) Uani 1 1 d . . . . .
C57 C 0.5030(15) 0.3724(13) 0.8823(11) 0.013(4) Uani 1 1 d . . . . .
C67 C 0.0016(16) 0.4513(15) 1.0662(14) 0.022(5) Uani 1 1 d . . . . .
H67 H 0.002598 0.417852 1.111192 0.027 Uiso 1 1 calc R U . . .
N104 N 0.2382(18) 0.7310(19) 0.5135(14) 0.044(6) Uani 1 1 d . . . . .
C79 C 0.0157(17) 0.2676(16) 0.3919(15) 0.027(5) Uani 1 1 d . . . . .
C50 C 0.9895(18) 0.9220(18) 0.4592(14) 0.029(5) Uani 1 1 d . . . . .
H50A H 1.024490 0.866273 0.466886 0.035 Uiso 1 1 calc R U . . .
H50B H 0.946188 0.912062 0.417854 0.035 Uiso 1 1 calc R U . . .
C25 C 1.2876(16) 1.0795(16) 0.7371(14) 0.026(4) Uani 1 1 d . U . . .
H25 H 1.354003 1.091641 0.736599 0.031 Uiso 1 1 calc R U . . .
C85 C 0.5665(16) 0.8301(15) 0.7998(14) 0.023(5) Uani 1 1 d . . . . .
C73 C 0.0507(18) 0.3148(17) 0.4612(13) 0.027(5) Uani 1 1 d . . . . .
C108 C 0.929(2) 0.7875(17) 0.9416(16) 0.035(6) Uani 1 1 d . . . . .
H108 H 0.993710 0.770323 0.930344 0.042 Uiso 1 1 calc R U . . .
N114 N 0.6094(16) 0.7596(15) 0.6069(13) 0.034(5) Uani 1 1 d . . . . .
C90 C 0.5906(17) 0.7569(16) 0.8367(16) 0.029(6) Uani 1 1 d . . . . .
H90 H 0.647825 0.755726 0.863096 0.035 Uiso 1 1 calc R U . . .
C26 C 1.2580(16) 0.9905(16) 0.7355(13) 0.022(3) Uani 1 1 d . U . . .
H26 H 1.303753 0.943974 0.732735 0.027 Uiso 1 1 calc R U . . .
C9 C -0.1420(17) 0.5401(16) 0.7648(13) 0.024(4) Uani 1 1 d . U . . .
C82 C 0.1626(18) 0.4652(17) 0.6381(14) 0.027(5) Uani 1 1 d . . . . .
C98 C 0.2232(19) 0.7482(19) 0.8967(15) 0.032(6) Uani 1 1 d . . . . .
H98 H 0.253588 0.789662 0.863793 0.039 Uiso 1 1 calc R U . . .
C87 C 0.4211(19) 0.7633(19) 0.7636(15) 0.032(6) Uani 1 1 d . . . . .
H87 H 0.360668 0.766065 0.741774 0.039 Uiso 1 1 calc R U . . .
C76 C 0.1233(19) 0.408(2) 0.5784(14) 0.033(6) Uani 1 1 d . . . . .
C106 C 0.238(3) 0.817(2) 0.536(2) 0.053(9) Uani 1 1 d . . . . .
H10A H 0.225140 0.820464 0.590441 0.080 Uiso 1 1 calc R U . . .
H10B H 0.188182 0.849539 0.510475 0.080 Uiso 1 1 calc R U . . .
H10C H 0.300506 0.842662 0.522385 0.080 Uiso 1 1 calc R U . . .
C103 C 0.244(2) 0.666(2) 0.5602(17) 0.039(7) Uani 1 1 d . . . . .
H103 H 0.236430 0.608340 0.540938 0.047 Uiso 1 1 calc R U . . .
C77 C 0.028(2) 0.421(2) 0.5602(16) 0.044(8) Uani 1 1 d . . . . .
H77 H -0.012087 0.460779 0.588310 0.053 Uiso 1 1 calc R U . . .
C74 C 0.147(2) 0.299(2) 0.4835(18) 0.041(7) Uani 1 1 d . . . . .
H74 H 0.186852 0.256527 0.458166 0.049 Uiso 1 1 calc R U . . .
C105 C 0.223(3) 0.713(3) 0.4322(18) 0.066(11) Uani 1 1 d . . . . .
H10D H 0.168429 0.747823 0.416408 0.098 Uiso 1 1 calc R U . . .
H10E H 0.211073 0.650853 0.425303 0.098 Uiso 1 1 calc R U . . .
H10F H 0.280735 0.729806 0.401699 0.098 Uiso 1 1 calc R U . . .
C78 C -0.0052(19) 0.375(2) 0.5009(16) 0.040(7) Uani 1 1 d . . . . .
H78 H -0.068829 0.385899 0.486886 0.048 Uiso 1 1 calc R U . . .
C111 C 0.958(3) 0.763(2) 1.0731(19) 0.053(9) Uani 1 1 d . . . . .
H11A H 1.022394 0.746524 1.052285 0.080 Uiso 1 1 calc R U . . .
H11B H 0.930592 0.712773 1.101011 0.080 Uiso 1 1 calc R U . . .
H11C H 0.962825 0.812660 1.107224 0.080 Uiso 1 1 calc R U . . .
C75 C 0.178(2) 0.346(2) 0.5422(17) 0.041(7) Uani 1 1 d . . . . .
H75 H 0.240898 0.335610 0.558021 0.050 Uiso 1 1 calc R U . . .
C110 C 0.799(2) 0.807(2) 1.0346(19) 0.049(8) Uani 1 1 d . . . . .
H11D H 0.796452 0.862381 1.063001 0.073 Uiso 1 1 calc R U . . .
H11E H 0.772110 0.760203 1.066229 0.073 Uiso 1 1 calc R U . . .
H11F H 0.762423 0.813722 0.989556 0.073 Uiso 1 1 calc R U . . .
C101 C 0.215(3) 0.679(3) 1.019(2) 0.065(11) Uani 1 1 d . . . . .
H10G H 0.159413 0.650009 0.998863 0.097 Uiso 1 1 calc R U . . .
H10H H 0.195084 0.710999 1.064680 0.097 Uiso 1 1 calc R U . . .
H10I H 0.263100 0.634243 1.030444 0.097 Uiso 1 1 calc R U . . .
C100 C 0.339(2) 0.788(3) 0.9848(19) 0.052(9) Uani 1 1 d . . . . .
H10J H 0.360659 0.826654 0.943453 0.078 Uiso 1 1 calc R U . . .
H10K H 0.391144 0.746780 0.995689 0.078 Uiso 1 1 calc R U . . .
H10L H 0.322266 0.822974 1.029816 0.078 Uiso 1 1 calc R U . . .
C116 C 0.628(2) 0.671(2) 0.6226(19) 0.044(7) Uani 1 1 d . . . . .
H11G H 0.686978 0.665322 0.649464 0.066 Uiso 1 1 calc R U . . .
H11H H 0.634862 0.637523 0.575366 0.066 Uiso 1 1 calc R U . . .
H11I H 0.574508 0.646890 0.654063 0.066 Uiso 1 1 calc R U . . .
C113 C 0.658(2) 0.8244(19) 0.6338(15) 0.033(6) Uani 1 1 d . . . . .
H113 H 0.640778 0.883290 0.623445 0.039 Uiso 1 1 calc R U . . .
C115 C 0.520(3) 0.782(3) 0.567(2) 0.063(11) Uani 1 1 d . . . . .
H11J H 0.529274 0.765284 0.513317 0.095 Uiso 1 1 calc R U . . .
H11K H 0.506718 0.844774 0.570459 0.095 Uiso 1 1 calc R U . . .
H11L H 0.465809 0.749372 0.589589 0.095 Uiso 1 1 calc R U . . .
O31 O 0.3528(12) 0.2583(11) 0.7320(9) 0.026(3) Uani 1 1 d . U . . .
C33 C 1.1306(15) 0.8735(16) 0.7437(13) 0.021(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O13 2.290(13) 1_655 ?
Ce1 O23 2.457(14) 1_545 ?
Ce1 O22 2.635(15) 1_545 ?
Ce1 O46 2.772(15) . ?
Ce1 O59 2.614(15) . ?
Ce1 O64 2.377(14) 1_545 ?
Ce1 O58 2.501(15) . ?
Ce1 O47 2.516(16) . ?
Ce1 C21 2.96(2) 1_545 ?
Ce1 C45 3.01(2) . ?
Ce1 C57 2.954(19) . ?
Ce1 O31 2.323(18) . ?
Ce2 O13 2.773(13) 1_665 ?
Ce2 O22 2.508(15) . ?
Ce2 O41 2.623(15) . ?
Ce2 O40 2.579(15) . ?
Ce2 O52 2.609(17) . ?
Ce2 O53 2.561(15) . ?
Ce2 O14 2.491(16) 1_665 ?
Ce2 O92 2.776(17) . ?
Ce2 O65 2.507(16) . ?
Ce2 C51 2.95(2) . ?
Ce2 C39 2.96(2) . ?
Ce2 O93 2.553(16) . ?
Ce3 O34 2.537(17) . ?
Ce3 O81 2.429(18) 2_566 ?
Ce3 O84 2.460(19) . ?
Ce3 O70 2.661(16) . ?
Ce3 O97 2.515(18) . ?
Ce3 O102 2.467(17) . ?
Ce3 O16 2.294(19) . ?
Ce3 O96 2.485(18) . ?
Ce4 C30 2.945(18) . ?
Ce4 O46 2.491(15) . ?
Ce4 O59 2.464(15) . ?
Ce4 O72 2.472(16) . ?
Ce4 O70 2.677(16) . ?
Ce4 O32 2.544(16) . ?
Ce4 O83 2.319(18) . ?
Ce4 O96 2.785(16) . ?
Ce4 O95 2.482(18) . ?
Ce4 C94 3.016(18) . ?
Ce4 C69 2.94(2) . ?
Ce4 O31 2.755(17) . ?
Ce5 O35 2.328(18) . ?
Ce5 O41 2.625(16) . ?
Ce5 O52 2.490(17) . ?
Ce5 O92 2.480(19) . ?
Ce5 O80 2.374(18) 2_666 ?
Ce5 O107 2.456(19) . ?
Ce5 O17 2.464(17) 1_655 ?
Ce5 O112 2.537(18) . ?
O13 C12 1.43(2) . ?
O23 C21 1.25(3) . ?
C30 O32 1.17(2) . ?
C30 C24 1.57(3) 1_445 ?
C30 O31 1.44(2) . ?
O35 C33 1.37(3) . ?
O22 C21 1.32(3) . ?
O41 C39 1.25(3) . ?
O34 C33 1.13(3) 1_455 ?
O46 C45 1.29(3) . ?
O40 C39 1.27(3) . ?
O52 C51 1.31(3) . ?
O59 C57 1.30(2) . ?
O64 C63 1.21(3) . ?
O58 C57 1.25(3) . ?
O72 C69 1.26(3) . ?
O53 C51 1.20(3) . ?
O81 C79 1.24(3) . ?
O84 C82 1.25(3) . ?
O47 C45 1.24(3) . ?
O70 C69 1.27(3) . ?
O14 C12 1.21(3) . ?
O92 C91 1.36(3) . ?
O97 C98 1.27(3) . ?
O102 C103 1.25(3) . ?
O16 C15 1.38(3) . ?
O83 C82 1.28(3) . ?
O80 C79 1.21(3) . ?
O107 C108 1.23(3) . ?
O65 C63 1.27(3) . ?
O96 C94 1.32(3) . ?
C51 C48 1.52(3) . ?
C39 C36 1.51(3) . ?
O95 C94 1.25(3) . ?
O93 C91 1.19(3) . ?
C42 C44 1.39(3) . ?
C42 C45 1.51(3) . ?
C42 C43 1.40(3) . ?
C36 C38 1.36(3) . ?
C36 C37 1.42(3) . ?
C21 C18 1.46(3) . ?
C54 C56 1.40(3) . ?
C54 C55 1.37(3) . ?
C54 C57 1.46(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.39(3) 2_666 ?
N109 C108 1.31(4) . ?
N109 C111 1.45(4) . ?
N109 C110 1.45(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.39(3) 2_667 ?
C20 H20 0.9500 . ?
C20 C18 1.38(3) 2_677 ?
C20 C19 1.38(3) . ?
O17 C15 1.20(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.36(3) . ?
C7 C8 1.40(3) . ?
O112 C113 1.29(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.39(3) 2_777 ?
C18 C19 1.38(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.38(3) . ?
C49 C50 1.41(3) . ?
C6 C11 1.42(3) . ?
C6 C12 1.52(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.41(3) . ?
N99 C98 1.30(3) . ?
N99 C101 1.44(5) . ?
N99 C100 1.47(4) . ?
C15 C9 1.53(3) . ?
C24 C29 1.41(3) . ?
C24 C25 1.35(4) . ?
C94 C88 1.48(3) . ?
C55 H55 0.9500 . ?
C37 H37 0.9500 . ?
C68 H68 0.9500 . ?
C68 C66 1.38(3) . ?
C68 C67 1.40(3) . ?
C66 C69 1.49(3) . ?
C66 C67 1.40(3) 2_567 ?
C11 H11 0.9500 . ?
C11 C10 1.35(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.40(3) . ?
C28 C29 1.35(3) . ?
C62 H62 0.9500 . ?
C62 C60 1.38(3) . ?
C62 C61 1.40(3) . ?
C63 C60 1.53(3) . ?
C60 C61 1.42(3) 2_676 ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C43 H43 0.9500 . ?
C19 H19 0.9500 . ?
C88 C89 1.42(3) . ?
C88 C87 1.37(4) . ?
C86 H86 0.9500 . ?
C86 C85 1.44(3) . ?
C86 C87 1.39(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.39(4) . ?
C48 C50 1.41(3) 2_776 ?
C27 C26 1.40(3) . ?
C27 C33 1.58(3) . ?
C29 H29 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.37(3) . ?
C91 C85 1.51(3) . ?
C67 H67 0.9500 . ?
N104 C106 1.37(4) . ?
N104 C103 1.30(4) . ?
N104 C105 1.50(4) . ?
C79 C73 1.53(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.43(3) . ?
C85 C90 1.34(3) . ?
C73 C74 1.44(4) . ?
C73 C78 1.37(4) . ?
C108 H108 0.9500 . ?
N114 C116 1.41(4) . ?
N114 C113 1.32(4) . ?
N114 C115 1.51(4) . ?
C90 H90 0.9500 . ?
C26 H26 0.9500 . ?
C82 C76 1.50(3) . ?
C98 H98 0.9500 . ?
C87 H87 0.9500 . ?
C76 C77 1.40(4) . ?
C76 C75 1.35(4) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C103 H103 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.37(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.37(4) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C78 H78 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C75 H75 0.9500 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C100 H10J 0.9800 . ?
C100 H10K 0.9800 . ?
C100 H10L 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C113 H113 0.9500 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?

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
O13 Ce1 O23 116.2(5) 1_655 1_545 ?
O13 Ce1 O22 65.6(5) 1_655 1_545 ?
O13 Ce1 O46 105.8(4) 1_655 . ?
O13 Ce1 O59 121.6(4) 1_655 . ?
O13 Ce1 O64 85.9(5) 1_655 1_545 ?
O13 Ce1 O58 71.4(5) 1_655 . ?
O13 Ce1 O47 81.3(5) 1_655 . ?
O13 Ce1 C21 91.8(5) 1_655 1_545 ?
O13 Ce1 C45 92.8(5) 1_655 . ?
O13 Ce1 C57 95.7(5) 1_655 . ?
O13 Ce1 O31 164.8(5) 1_655 . ?
O23 Ce1 O22 50.7(5) 1_545 1_545 ?
O23 Ce1 O46 132.9(4) 1_545 . ?
O23 Ce1 O59 73.5(5) 1_545 . ?
O23 Ce1 O58 87.9(5) 1_545 . ?
O23 Ce1 O47 153.5(6) 1_545 . ?
O23 Ce1 C21 24.4(5) 1_545 1_545 ?
O23 Ce1 C45 151.0(5) 1_545 . ?
O23 Ce1 C57 80.9(5) 1_545 . ?
O22 Ce1 O46 160.6(5) 1_545 . ?
O22 Ce1 C21 26.3(5) 1_545 1_545 ?
O22 Ce1 C45 158.1(5) 1_545 . ?
O22 Ce1 C57 88.9(5) 1_545 . ?
O46 Ce1 C21 152.7(5) . 1_545 ?
O46 Ce1 C45 25.3(5) . . ?
O46 Ce1 C57 74.3(5) . . ?
O59 Ce1 O22 102.2(5) . 1_545 ?
O59 Ce1 O46 66.6(5) . . ?
O59 Ce1 C21 86.4(5) . 1_545 ?
O59 Ce1 C45 91.9(5) . . ?
O59 Ce1 C57 26.1(5) . . ?
O64 Ce1 O23 85.6(5) 1_545 1_545 ?
O64 Ce1 O22 78.7(5) 1_545 1_545 ?
O64 Ce1 O46 119.1(5) 1_545 . ?
O64 Ce1 O59 150.7(5) 1_545 . ?
O64 Ce1 O58 150.6(5) 1_545 . ?
O64 Ce1 O47 75.5(6) 1_545 . ?
O64 Ce1 C21 82.3(5) 1_545 1_545 ?
O64 Ce1 C45 97.2(6) 1_545 . ?
O64 Ce1 C57 165.6(6) 1_545 . ?
O58 Ce1 O22 75.1(5) . 1_545 ?
O58 Ce1 O46 85.8(5) . . ?
O58 Ce1 O59 50.7(5) . . ?
O58 Ce1 O47 117.6(6) . . ?
O58 Ce1 C21 80.0(6) . 1_545 ?
O58 Ce1 C45 102.3(6) . . ?
O58 Ce1 C57 24.6(5) . . ?
O47 Ce1 O22 139.1(5) . 1_545 ?
O47 Ce1 O46 49.2(5) . . ?
O47 Ce1 O59 115.8(5) . . ?
O47 Ce1 C21 157.1(6) . 1_545 ?
O47 Ce1 C45 23.9(6) . . ?
O47 Ce1 C57 118.9(6) . . ?
C21 Ce1 C45 175.4(6) 1_545 . ?
C57 Ce1 C21 83.4(6) . 1_545 ?
C57 Ce1 C45 97.0(6) . . ?
O31 Ce1 O23 76.3(5) . 1_545 ?
O31 Ce1 O22 125.5(5) . 1_545 ?
O31 Ce1 O46 66.9(5) . . ?
O31 Ce1 O59 68.9(5) . . ?
O31 Ce1 O64 86.6(6) . 1_545 ?
O31 Ce1 O58 119.6(5) . . ?
O31 Ce1 O47 84.1(6) . . ?
O31 Ce1 C21 100.2(6) . 1_545 ?
O31 Ce1 C45 75.1(6) . . ?
O31 Ce1 C57 94.9(6) . . ?
O13 Ce2 O92 153.7(5) 1_665 . ?
O13 Ce2 C51 106.8(5) 1_665 . ?
O13 Ce2 C39 122.7(5) 1_665 . ?
O22 Ce2 O13 60.8(4) . 1_665 ?
O22 Ce2 O41 124.2(5) . . ?
O22 Ce2 O40 75.3(5) . . ?
O22 Ce2 O52 156.8(5) . . ?
O22 Ce2 O53 146.8(5) . . ?
O22 Ce2 O92 93.9(5) . . ?
O22 Ce2 C51 163.9(5) . . ?
O22 Ce2 C39 100.2(5) . . ?
O22 Ce2 O93 67.9(5) . . ?
O41 Ce2 O13 137.0(4) . 1_665 ?
O41 Ce2 O92 62.0(5) . . ?
O41 Ce2 C51 71.8(5) . . ?
O41 Ce2 C39 25.0(5) . . ?
O40 Ce2 O13 104.9(4) . 1_665 ?
O40 Ce2 O41 50.3(4) . . ?
O40 Ce2 O52 114.2(5) . . ?
O40 Ce2 O92 72.8(5) . . ?
O40 Ce2 C51 119.7(5) . . ?
O40 Ce2 C39 25.4(5) . . ?
O52 Ce2 O13 130.4(5) . 1_665 ?
O52 Ce2 O41 64.5(5) . . ?
O52 Ce2 O92 70.5(5) . . ?
O52 Ce2 C51 26.4(6) . . ?
O52 Ce2 C39 89.2(5) . . ?
O53 Ce2 O13 86.0(5) . 1_665 ?
O53 Ce2 O41 78.9(5) . . ?
O53 Ce2 O40 116.1(5) . . ?
O53 Ce2 O52 50.3(5) . . ?
O53 Ce2 O92 119.0(5) . . ?
O53 Ce2 C51 24.0(5) . . ?
O53 Ce2 C39 97.2(6) . . ?
O14 Ce2 O13 51.7(4) 1_665 1_665 ?
O14 Ce2 O22 86.7(5) 1_665 . ?
O14 Ce2 O41 85.3(5) 1_665 . ?
O14 Ce2 O40 69.4(5) 1_665 . ?
O14 Ce2 O52 116.3(5) 1_665 . ?
O14 Ce2 O53 70.6(5) 1_665 . ?
O14 Ce2 O92 140.6(5) 1_665 . ?
O14 Ce2 O65 113.8(6) 1_665 . ?
O14 Ce2 C51 93.0(6) 1_665 . ?
O14 Ce2 C39 75.5(5) 1_665 . ?
O14 Ce2 O93 154.4(5) 1_665 . ?
O92 Ce2 C51 96.4(6) . . ?
O92 Ce2 C39 65.7(5) . . ?
O65 Ce2 O13 73.4(5) . 1_665 ?
O65 Ce2 O22 97.5(5) . . ?
O65 Ce2 O41 135.8(5) . . ?
O65 Ce2 O40 172.1(5) . . ?
O65 Ce2 O52 71.4(5) . . ?
O65 Ce2 O53 71.7(5) . . ?
O65 Ce2 O92 105.2(6) . . ?
O65 Ce2 C51 67.9(5) . . ?
O65 Ce2 C39 160.6(6) . . ?
O65 Ce2 O93 68.4(5) . . ?
C51 Ce2 C39 95.3(6) . . ?
O93 Ce2 O13 109.2(5) . 1_665 ?
O93 Ce2 O41 111.3(5) . . ?
O93 Ce2 O40 105.4(5) . . ?
O93 Ce2 O52 88.9(5) . . ?
O93 Ce2 O53 130.3(5) . . ?
O93 Ce2 O92 49.3(5) . . ?
O93 Ce2 C51 110.4(6) . . ?
O93 Ce2 C39 111.1(5) . . ?
O34 Ce3 O70 142.4(5) . . ?
O81 Ce3 O34 78.9(6) 2_566 . ?
O81 Ce3 O84 73.5(7) 2_566 . ?
O81 Ce3 O70 137.8(6) 2_566 . ?
O81 Ce3 O97 137.3(6) 2_566 . ?
O81 Ce3 O102 69.2(6) 2_566 . ?
O81 Ce3 O96 136.9(6) 2_566 . ?
O84 Ce3 O34 146.7(6) . . ?
O84 Ce3 O70 69.0(6) . . ?
O84 Ce3 O97 140.2(6) . . ?
O84 Ce3 O102 77.2(7) . . ?
O84 Ce3 O96 94.1(6) . . ?
O97 Ce3 O34 73.0(6) . . ?
O97 Ce3 O70 72.1(6) . . ?
O102 Ce3 O34 75.9(6) . . ?
O102 Ce3 O70 118.6(6) . . ?
O102 Ce3 O97 130.9(6) . . ?
O102 Ce3 O96 67.7(6) . . ?
O16 Ce3 O34 107.5(6) . . ?
O16 Ce3 O81 75.6(6) . 2_566 ?
O16 Ce3 O84 83.5(6) . . ?
O16 Ce3 O70 81.6(6) . . ?
O16 Ce3 O97 82.8(6) . . ?
O16 Ce3 O102 143.4(6) . . ?
O16 Ce3 O96 145.3(6) . . ?
O96 Ce3 O34 93.5(5) . . ?
O96 Ce3 O70 65.5(5) . . ?
O96 Ce3 O97 77.2(6) . . ?
C30 Ce4 C94 172.5(5) . . ?
O46 Ce4 C30 92.5(5) . . ?
O46 Ce4 O70 152.4(5) . . ?
O46 Ce4 O32 114.4(5) . . ?
O46 Ce4 O96 94.1(5) . . ?
O46 Ce4 C94 80.6(5) . . ?
O46 Ce4 C69 167.1(5) . . ?
O46 Ce4 O31 65.1(5) . . ?
O59 Ce4 C30 80.3(5) . . ?
O59 Ce4 O46 73.4(5) . . ?
O59 Ce4 O72 78.6(5) . . ?
O59 Ce4 O70 128.3(5) . . ?
O59 Ce4 O32 94.3(5) . . ?
O59 Ce4 O96 120.2(5) . . ?
O59 Ce4 O95 71.0(6) . . ?
O59 Ce4 C94 94.9(5) . . ?
O59 Ce4 C69 103.4(5) . . ?
O59 Ce4 O31 64.7(5) . . ?
O72 Ce4 C30 92.6(5) . . ?
O72 Ce4 O46 150.2(5) . . ?
O72 Ce4 O70 50.5(5) . . ?
O72 Ce4 O32 77.3(6) . . ?
O72 Ce4 O96 91.2(5) . . ?
O72 Ce4 O95 87.8(6) . . ?
O72 Ce4 C94 92.0(5) . . ?
O72 Ce4 C69 25.0(6) . . ?
O72 Ce4 O31 111.4(5) . . ?
O70 Ce4 C30 106.8(5) . . ?
O70 Ce4 O96 61.3(5) . . ?
O70 Ce4 C94 80.7(5) . . ?
O70 Ce4 C69 25.5(6) . . ?
O70 Ce4 O31 135.8(5) . . ?
O32 Ce4 C30 23.2(5) . . ?
O32 Ce4 O70 83.6(5) . . ?
O32 Ce4 O96 141.0(5) . . ?
O32 Ce4 C94 164.3(5) . . ?
O32 Ce4 C69 78.1(6) . . ?
O32 Ce4 O31 52.2(5) . . ?
O83 Ce4 C30 82.0(6) . . ?
O83 Ce4 O46 80.8(6) . . ?
O83 Ce4 O59 147.8(6) . . ?
O83 Ce4 O72 129.0(6) . . ?
O83 Ce4 O70 82.5(6) . . ?
O83 Ce4 O32 79.0(6) . . ?
O83 Ce4 O96 80.0(6) . . ?
O83 Ce4 O95 119.8(6) . . ?
O83 Ce4 C94 99.6(6) . . ?
O83 Ce4 C69 105.8(6) . . ?
O83 Ce4 O31 87.3(6) . . ?
O96 Ce4 C30 159.6(5) . . ?
O96 Ce4 C94 26.0(5) . . ?
O96 Ce4 C69 76.6(5) . . ?
O95 Ce4 C30 150.7(6) . . ?
O95 Ce4 O46 73.8(6) . . ?
O95 Ce4 O70 96.0(6) . . ?
O95 Ce4 O32 161.1(6) . . ?
O95 Ce4 O96 49.5(6) . . ?
O95 Ce4 C94 23.8(6) . . ?
O95 Ce4 C69 93.4(6) . . ?
O95 Ce4 O31 125.9(6) . . ?
C69 Ce4 C30 99.3(5) . . ?
C69 Ce4 C94 87.4(5) . . ?
O31 Ce4 C30 29.0(5) . . ?
O31 Ce4 O96 157.2(5) . . ?
O31 Ce4 C94 143.5(5) . . ?
O31 Ce4 C69 125.4(5) . . ?
O35 Ce5 Ce2 110.5(4) . . ?
O35 Ce5 O41 77.2(5) . . ?
O35 Ce5 O52 97.3(5) . . ?
O35 Ce5 O92 141.8(6) . . ?
O35 Ce5 O80 74.9(6) . 2_666 ?
O35 Ce5 O107 84.2(6) . . ?
O35 Ce5 O17 111.1(6) . 1_655 ?
O35 Ce5 O112 145.0(6) . . ?
O41 Ce5 Ce2 41.0(3) . . ?
O52 Ce5 Ce2 40.1(4) . . ?
O52 Ce5 O41 66.1(5) . . ?
O52 Ce5 O112 70.6(6) . . ?
O92 Ce5 Ce2 44.0(4) . . ?
O92 Ce5 O41 66.1(5) . . ?
O92 Ce5 O52 77.5(5) . . ?
O92 Ce5 O112 69.4(6) . . ?
O80 Ce5 Ce2 119.8(5) 2_666 . ?
O80 Ce5 O41 132.3(6) 2_666 . ?
O80 Ce5 O52 80.0(6) 2_666 . ?
O80 Ce5 O92 138.8(6) 2_666 . ?
O80 Ce5 O107 137.0(6) 2_666 . ?
O80 Ce5 O17 80.1(7) 2_666 1_655 ?
O80 Ce5 O112 70.8(7) 2_666 . ?
O107 Ce5 Ce2 102.6(4) . . ?
O107 Ce5 O41 76.2(6) . . ?
O107 Ce5 O52 140.7(6) . . ?
O107 Ce5 O92 77.6(6) . . ?
O107 Ce5 O17 72.9(6) . 1_655 ?
O107 Ce5 O112 126.3(6) . . ?
O17 Ce5 Ce2 137.4(4) 1_655 . ?
O17 Ce5 O41 146.8(5) 1_655 . ?
O17 Ce5 O52 139.4(6) 1_655 . ?
O17 Ce5 O92 95.3(6) 1_655 . ?
O17 Ce5 O112 69.5(6) 1_655 . ?
O112 Ce5 Ce2 81.7(5) . . ?
O112 Ce5 O41 122.6(6) . . ?
Ce1 O13 Ce2 108.0(5) 1_455 1_445 ?
C12 O13 Ce1 154.7(12) . 1_455 ?
C12 O13 Ce2 82.9(10) . 1_445 ?
C21 O23 Ce1 101.2(12) . 1_565 ?
O32 C30 Ce4 58.8(11) . . ?
O32 C30 C24 121.5(17) . 1_445 ?
O32 C30 O31 127.0(17) . . ?
C24 C30 Ce4 177.2(14) 1_445 . ?
O31 C30 Ce4 68.2(9) . . ?
O31 C30 C24 111.5(15) . 1_445 ?
C33 O35 Ce5 171.2(14) . . ?
Ce2 O22 Ce1 105.9(5) . 1_565 ?
C21 O22 Ce1 91.0(12) . 1_565 ?
C21 O22 Ce2 146.0(13) . . ?
Ce2 O41 Ce5 98.1(5) . . ?
C39 O41 Ce2 92.9(13) . . ?
C39 O41 Ce5 132.9(14) . . ?
C33 O34 Ce3 121.5(16) 1_455 . ?
Ce4 O46 Ce1 96.9(5) . . ?
C45 O46 Ce1 87.8(13) . . ?
C45 O46 Ce4 147.2(14) . . ?
C39 O40 Ce2 94.4(13) . . ?
Ce5 O52 Ce2 102.0(5) . . ?
C51 O52 Ce2 91.3(13) . . ?
C51 O52 Ce5 140.1(13) . . ?
Ce4 O59 Ce1 101.8(5) . . ?
C57 O59 Ce1 91.7(12) . . ?
C57 O59 Ce4 134.7(13) . . ?
C63 O64 Ce1 139.0(14) . 1_565 ?
C57 O58 Ce1 98.5(12) . . ?
C69 O72 Ce4 98.7(13) . . ?
C51 O53 Ce2 96.3(13) . . ?
C79 O81 Ce3 139.9(17) . 2_566 ?
C82 O84 Ce3 134.2(17) . . ?
C45 O47 Ce1 100.9(14) . . ?
Ce3 O70 Ce4 106.2(5) . . ?
C69 O70 Ce3 149.7(14) . . ?
C69 O70 Ce4 88.7(12) . . ?
C12 O14 Ce2 100.3(13) . 1_445 ?
Ce5 O92 Ce2 97.7(6) . . ?
C91 O92 Ce2 87.0(13) . . ?
C91 O92 Ce5 133.6(16) . . ?
C30 O32 Ce4 97.9(13) . . ?
C98 O97 Ce3 123.6(16) . . ?
C103 O102 Ce3 127.9(18) . . ?
C15 O16 Ce3 160.4(15) . . ?
C82 O83 Ce4 132.1(17) . . ?
C79 O80 Ce5 144.0(19) . 2_666 ?
C108 O107 Ce5 150.8(19) . . ?
C63 O65 Ce2 121.5(14) . . ?
Ce3 O96 Ce4 108.1(6) . . ?
C94 O96 Ce3 161.5(13) . . ?
C94 O96 Ce4 86.8(11) . . ?
O52 C51 Ce2 62.2(11) . . ?
O52 C51 C48 117(2) . . ?
O53 C51 Ce2 59.7(11) . . ?
O53 C51 O52 122(2) . . ?
O53 C51 C48 121.5(19) . . ?
C48 C51 Ce2 172.2(14) . . ?
O41 C39 Ce2 62.1(12) . . ?
O41 C39 O40 122(2) . . ?
O41 C39 C36 120(2) . . ?
O40 C39 Ce2 60.2(11) . . ?
O40 C39 C36 117.4(19) . . ?
C36 C39 Ce2 171.8(14) . . ?
C94 O95 Ce4 102.8(13) . . ?
C91 O93 Ce2 101.7(14) . . ?
C44 C42 C45 122(2) . . ?
C44 C42 C43 119(2) . . ?
C43 C42 C45 119(2) . . ?
C38 C36 C39 120.9(19) . . ?
C38 C36 C37 119.5(19) . . ?
C37 C36 C39 119.6(19) . . ?
O23 C21 Ce1 54.4(10) . 1_565 ?
O23 C21 O22 117.0(19) . . ?
O23 C21 C18 121.8(19) . . ?
O22 C21 Ce1 62.7(11) . 1_565 ?
O22 C21 C18 121.2(19) . . ?
C18 C21 Ce1 173.5(15) . 1_565 ?
C56 C54 C57 118(2) . . ?
C55 C54 C56 119.6(19) . . ?
C55 C54 C57 122.5(19) . . ?
C42 C44 H44 120.7 . . ?
C42 C44 C43 119(2) . 2_666 ?
C43 C44 H44 120.7 2_666 . ?
C108 N109 C111 123(3) . . ?
C108 N109 C110 121(3) . . ?
C111 N109 C110 116(3) . . ?
C54 C56 H56 120.9 . . ?
C55 C56 C54 118(2) 2_667 . ?
C55 C56 H56 120.9 2_667 . ?
C18 C20 H20 119.2 2_677 . ?
C19 C20 H20 119.2 . . ?
C19 C20 C18 122(2) . 2_677 ?
C15 O17 Ce5 116.3(16) . 1_455 ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 120(2) . . ?
C8 C7 H7 120.2 . . ?
C113 O112 Ce5 156.5(19) . . ?
C36 C38 H38 119.6 . . ?
C36 C38 C37 121(2) . 2_777 ?
C37 C38 H38 119.6 2_777 . ?
C20 C18 C21 120(2) 2_677 . ?
C20 C18 C19 117(2) 2_677 . ?
C19 C18 C21 124(2) . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 121(2) . . ?
C50 C49 H49 119.6 . . ?
C7 C6 C11 119(2) . . ?
C7 C6 C12 125.8(19) . . ?
C11 C6 C12 116(2) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 122(2) . . ?
C9 C8 H8 119.1 . . ?
C98 N99 C101 123(3) . . ?
C98 N99 C100 120(3) . . ?
C101 N99 C100 116(3) . . ?
O16 C15 C9 115(2) . . ?
O17 C15 O16 128(2) . . ?
O17 C15 C9 117(2) . . ?
C29 C24 C30 118(2) . 1_665 ?
C25 C24 C30 124.3(19) . 1_665 ?
C25 C24 C29 118(2) . . ?
O96 C94 Ce4 67.2(10) . . ?
O96 C94 C88 118.5(17) . . ?
O95 C94 Ce4 53.4(11) . . ?
O95 C94 O96 119.6(17) . . ?
O95 C94 C88 121.8(18) . . ?
C88 C94 Ce4 168.7(15) . . ?
C54 C55 C56 122(2) . 2_667 ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 2_667 . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 120(2) 2_777 . ?
C38 C37 H37 120.2 2_777 . ?
C66 C68 H68 119.9 . . ?
C66 C68 C67 120(2) . . ?
C67 C68 H68 119.9 . . ?
C68 C66 C69 120(2) . . ?
C68 C66 C67 120(2) . 2_567 ?
C67 C66 C69 120(2) 2_567 . ?
O72 C69 Ce4 56.3(11) . . ?
O72 C69 O70 121.8(19) . . ?
O72 C69 C66 117.3(19) . . ?
O70 C69 Ce4 65.7(11) . . ?
O70 C69 C66 120.9(19) . . ?
C66 C69 Ce4 171.0(15) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 122(2) . . ?
C10 C11 H11 119.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 121(2) . . ?
C60 C62 H62 119.6 . . ?
C60 C62 C61 121(2) . . ?
C61 C62 H62 119.6 . . ?
O46 C45 Ce1 66.9(12) . . ?
O46 C45 C42 121(2) . . ?
O47 C45 Ce1 55.1(12) . . ?
O47 C45 O46 122(2) . . ?
O47 C45 C42 117(2) . . ?
C42 C45 Ce1 172.4(16) . . ?
O64 C63 O65 127(2) . . ?
O64 C63 C60 118(2) . . ?
O65 C63 C60 115(2) . . ?
C62 C60 C63 121(2) . . ?
C62 C60 C61 119(2) . 2_676 ?
C61 C60 C63 119(2) 2_676 . ?
C62 C61 C60 120(2) . 2_676 ?
C62 C61 H61A 107.3 . . ?
C62 C61 H61B 107.3 . . ?
C60 C61 H61A 107.3 2_676 . ?
C60 C61 H61B 107.3 2_676 . ?
H61A C61 H61B 106.9 . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122(2) 2_666 . ?
C44 C43 H43 118.8 2_666 . ?
C20 C19 C18 122(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
O13 C12 Ce2 68.3(9) . 1_445 ?
O13 C12 C6 114.4(17) . . ?
O14 C12 Ce2 55.9(11) . 1_445 ?
O14 C12 O13 121.4(18) . . ?
O14 C12 C6 121.9(18) . . ?
C6 C12 Ce2 177.1(14) . 1_445 ?
C89 C88 C94 117(2) . . ?
C87 C88 C94 122(2) . . ?
C87 C88 C89 121(2) . . ?
C85 C86 H86 121.8 . . ?
C87 C86 H86 121.8 . . ?
C87 C86 C85 116(2) . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C9 121(2) . . ?
C9 C10 H10 119.4 . . ?
C49 C48 C51 122(2) . . ?
C49 C48 C50 121(2) . 2_776 ?
C50 C48 C51 117(2) 2_776 . ?
C28 C27 C26 119(2) . . ?
C28 C27 C33 124.6(19) . . ?
C26 C27 C33 116(2) . . ?
C24 C29 H29 119.0 . . ?
C28 C29 C24 122(2) . . ?
C28 C29 H29 119.0 . . ?
C88 C89 H89 120.8 . . ?
C90 C89 C88 118(2) . . ?
C90 C89 H89 120.8 . . ?
O92 C91 Ce2 66.3(12) . . ?
O92 C91 C85 116(2) . . ?
O93 C91 Ce2 55.7(12) . . ?
O93 C91 O92 122(2) . . ?
O93 C91 C85 122(2) . . ?
C85 C91 Ce2 177.5(17) . . ?
O59 C57 Ce1 62.2(10) . . ?
O59 C57 C54 119.2(19) . . ?
O58 C57 Ce1 56.9(10) . . ?
O58 C57 O59 118.9(18) . . ?
O58 C57 C54 121.9(19) . . ?
C54 C57 Ce1 176.5(15) . . ?
C68 C67 C66 120(2) . 2_567 ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 2_567 . ?
C106 N104 C105 117(3) . . ?
C103 N104 C106 123(3) . . ?
C103 N104 C105 120(3) . . ?
O81 C79 C73 115(2) . . ?
O80 C79 O81 129(3) . . ?
O80 C79 C73 116(2) . . ?
C49 C50 H50A 107.7 . . ?
C49 C50 H50B 107.7 . . ?
C48 C50 C49 118(2) 2_776 . ?
C48 C50 H50A 107.7 2_776 . ?
C48 C50 H50B 107.7 2_776 . ?
H50A C50 H50B 107.1 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122(2) . . ?
C26 C25 H25 118.8 . . ?
C86 C85 C91 111(2) . . ?
C90 C85 C86 122(2) . . ?
C90 C85 C91 127(2) . . ?
C74 C73 C79 119(2) . . ?
C78 C73 C79 122(2) . . ?
C78 C73 C74 118(2) . . ?
O107 C108 N109 125(3) . . ?
O107 C108 H108 117.3 . . ?
N109 C108 H108 117.3 . . ?
C116 N114 C115 118(2) . . ?
C113 N114 C116 123(2) . . ?
C113 N114 C115 118(3) . . ?
C89 C90 H90 119.3 . . ?
C85 C90 C89 121(2) . . ?
C85 C90 H90 119.3 . . ?
C27 C26 C25 118(2) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C8 C9 C15 119(2) . . ?
C10 C9 C8 117(2) . . ?
C10 C9 C15 124(2) . . ?
O84 C82 O83 125(2) . . ?
O84 C82 C76 118(2) . . ?
O83 C82 C76 117(2) . . ?
O97 C98 N99 124(3) . . ?
O97 C98 H98 117.8 . . ?
N99 C98 H98 117.8 . . ?
C88 C87 C86 121(2) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C77 C76 C82 119(3) . . ?
C75 C76 C82 121(3) . . ?
C75 C76 C77 120(3) . . ?
N104 C106 H10A 109.5 . . ?
N104 C106 H10B 109.5 . . ?
N104 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
O102 C103 N104 125(3) . . ?
O102 C103 H103 117.5 . . ?
N104 C103 H103 117.5 . . ?
C76 C77 H77 120.5 . . ?
C78 C77 C76 119(3) . . ?
C78 C77 H77 120.5 . . ?
C73 C74 H74 120.9 . . ?
C75 C74 C73 118(3) . . ?
C75 C74 H74 120.9 . . ?
N104 C105 H10D 109.5 . . ?
N104 C105 H10E 109.5 . . ?
N104 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C73 C78 H78 119.1 . . ?
C77 C78 C73 122(3) . . ?
C77 C78 H78 119.1 . . ?
N109 C111 H11A 109.5 . . ?
N109 C111 H11B 109.5 . . ?
N109 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C76 C75 C74 122(3) . . ?
C76 C75 H75 118.8 . . ?
C74 C75 H75 118.8 . . ?
N109 C110 H11D 109.5 . . ?
N109 C110 H11E 109.5 . . ?
N109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
N99 C101 H10G 109.5 . . ?
N99 C101 H10H 109.5 . . ?
N99 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
N99 C100 H10J 109.5 . . ?
N99 C100 H10K 109.5 . . ?
N99 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
N114 C116 H11G 109.5 . . ?
N114 C116 H11H 109.5 . . ?
N114 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
O112 C113 N114 120(3) . . ?
O112 C113 H113 119.9 . . ?
N114 C113 H113 119.9 . . ?
N114 C115 H11J 109.5 . . ?
N114 C115 H11K 109.5 . . ?
N114 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
Ce1 O31 Ce4 101.5(6) . . ?
C30 O31 Ce1 155.7(13) . . ?
C30 O31 Ce4 82.9(10) . . ?
O35 C33 C27 114.7(19) . . ?
O34 C33 O35 125(2) 1_655 . ?
O34 C33 C27 120(2) 1_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O13 C12 Ce2 118(3) 1_455 . . 1_445 ?
Ce1 O13 C12 O14 100(3) 1_455 . . . ?
Ce1 O13 C12 C6 -63(3) 1_455 . . . ?
Ce1 O23 C21 O22 -4(2) 1_565 . . . ?
Ce1 O23 C21 C18 173.7(16) 1_565 . . . ?
Ce1 O22 C21 O23 3.4(19) 1_565 . . . ?
Ce1 O22 C21 C18 -174.0(17) 1_565 . . . ?
Ce1 O46 C45 O47 3(2) . . . . ?
Ce1 O46 C45 C42 -179.5(19) . . . . ?
Ce1 O59 C57 O58 -4(2) . . . . ?
Ce1 O59 C57 C54 176.3(17) . . . . ?
Ce1 O64 C63 O65 34(4) 1_565 . . . ?
Ce1 O64 C63 C60 -148.4(17) 1_565 . . . ?
Ce1 O58 C57 O59 4(2) . . . . ?
Ce1 O58 C57 C54 -176.1(17) . . . . ?
Ce1 O47 C45 O46 -4(2) . . . . ?
Ce1 O47 C45 C42 179.0(16) . . . . ?
Ce2 O13 C12 O14 -18.3(19) 1_445 . . . ?
Ce2 O13 C12 C6 178.8(16) 1_445 . . . ?
Ce2 O22 C21 Ce1 -121(2) . . . 1_565 ?
Ce2 O22 C21 O23 -118(2) . . . . ?
Ce2 O22 C21 C18 65(3) . . . . ?
Ce2 O41 C39 O40 3(2) . . . . ?
Ce2 O41 C39 C36 -171.0(16) . . . . ?
Ce2 O40 C39 O41 -3(2) . . . . ?
Ce2 O40 C39 C36 171.1(15) . . . . ?
Ce2 O52 C51 O53 7(2) . . . . ?
Ce2 O52 C51 C48 -171.3(16) . . . . ?
Ce2 O53 C51 O52 -7(2) . . . . ?
Ce2 O53 C51 C48 171.0(17) . . . . ?
Ce2 O14 C12 O13 21(2) 1_445 . . . ?
Ce2 O14 C12 C6 -177.7(17) 1_445 . . . ?
Ce2 O92 C91 O93 3(2) . . . . ?
Ce2 O92 C91 C85 179(2) . . . . ?
Ce2 O65 C63 O64 31(3) . . . . ?
Ce2 O65 C63 C60 -147.2(15) . . . . ?
Ce2 O93 C91 O92 -4(3) . . . . ?
Ce2 O93 C91 C85 -179(2) . . . . ?
Ce3 O81 C79 O80 -52(4) 2_566 . . . ?
Ce3 O81 C79 C73 127(2) 2_566 . . . ?
Ce3 O84 C82 O83 12(4) . . . . ?
Ce3 O84 C82 C76 -165.4(17) . . . . ?
Ce3 O70 C69 Ce4 -121(3) . . . . ?
Ce3 O70 C69 O72 -116(3) . . . . ?
Ce3 O70 C69 C66 66(3) . . . . ?
Ce3 O97 C98 N99 -146(2) . . . . ?
Ce3 O102 C103 N104 104(3) . . . . ?
Ce3 O16 C15 O17 -115(4) . . . . ?
Ce3 O16 C15 C9 74(5) . . . . ?
Ce3 O96 C94 Ce4 144(4) . . . . ?
Ce3 O96 C94 O95 134(4) . . . . ?
Ce3 O96 C94 C88 -46(5) . . . . ?
Ce4 C30 O31 Ce1 102(3) . . . . ?
Ce4 O46 C45 Ce1 -99(2) . . . . ?
Ce4 O46 C45 O47 -96(3) . . . . ?
Ce4 O46 C45 C42 81(3) . . . . ?
Ce4 O59 C57 Ce1 -108.6(15) . . . . ?
Ce4 O59 C57 O58 -112(2) . . . . ?
Ce4 O59 C57 C54 68(3) . . . . ?
Ce4 O72 C69 O70 -6(2) . . . . ?
Ce4 O72 C69 C66 172.6(16) . . . . ?
Ce4 O70 C69 O72 6(2) . . . . ?
Ce4 O70 C69 C66 -173.0(18) . . . . ?
Ce4 O83 C82 O84 52(4) . . . . ?
Ce4 O83 C82 C76 -130(2) . . . . ?
Ce4 O96 C94 O95 -10.6(19) . . . . ?
Ce4 O96 C94 C88 169.2(17) . . . . ?
Ce4 O95 C94 O96 12(2) . . . . ?
Ce4 O95 C94 C88 -167.6(17) . . . . ?
Ce4 C94 C88 C89 -68(8) . . . . ?
Ce4 C94 C88 C87 112(7) . . . . ?
Ce5 O41 C39 Ce2 -103.8(15) . . . . ?
Ce5 O41 C39 O40 -101(2) . . . . ?
Ce5 O41 C39 C36 85(2) . . . . ?
Ce5 O52 C51 Ce2 -111(2) . . . . ?
Ce5 O52 C51 O53 -104(3) . . . . ?
Ce5 O52 C51 C48 78(3) . . . . ?
Ce5 O92 C91 Ce2 -97.8(16) . . . . ?
Ce5 O92 C91 O93 -94(3) . . . . ?
Ce5 O92 C91 C85 81(3) . . . . ?
Ce5 O80 C79 O81 37(5) 2_666 . . . ?
Ce5 O80 C79 C73 -142(2) 2_666 . . . ?
Ce5 O107 C108 N109 172(2) . . . . ?
Ce5 O17 C15 O16 18(3) 1_455 . . . ?
Ce5 O17 C15 C9 -170.9(15) 1_455 . . . ?
Ce5 O112 C113 N114 -178(3) . . . . ?
O23 C21 C18 C20 -3(3) . . . 2_677 ?
O23 C21 C18 C19 178(2) . . . . ?
C30 C24 C29 C28 -173(2) 1_665 . . . ?
C30 C24 C25 C26 174(2) 1_665 . . . ?
O22 C21 C18 C20 175(2) . . . 2_677 ?
O22 C21 C18 C19 -5(3) . . . . ?
O41 C39 C36 C38 -173(2) . . . . ?
O41 C39 C36 C37 7(3) . . . . ?
O40 C39 C36 C38 12(3) . . . . ?
O40 C39 C36 C37 -167.9(19) . . . . ?
O52 C51 C48 C49 19(3) . . . . ?
O52 C51 C48 C50 -164(2) . . . 2_776 ?
O64 C63 C60 C62 175(2) . . . . ?
O64 C63 C60 C61 -3(3) . . . 2_676 ?
O53 C51 C48 C49 -160(2) . . . . ?
O53 C51 C48 C50 18(3) . . . 2_776 ?
O81 C79 C73 C74 -174(3) . . . . ?
O81 C79 C73 C78 2(4) . . . . ?
O84 C82 C76 C77 -8(4) . . . . ?
O84 C82 C76 C75 171(3) . . . . ?
O92 C91 C85 C86 -168(2) . . . . ?
O92 C91 C85 C90 7(4) . . . . ?
O32 C30 O31 Ce1 103(3) . . . . ?
O32 C30 O31 Ce4 0(2) . . . . ?
O16 C15 C9 C8 -177(2) . . . . ?
O16 C15 C9 C10 2(3) . . . . ?
O83 C82 C76 C77 174(3) . . . . ?
O83 C82 C76 C75 -7(4) . . . . ?
O80 C79 C73 C74 5(4) . . . . ?
O80 C79 C73 C78 -178(3) . . . . ?
O65 C63 C60 C62 -7(3) . . . . ?
O65 C63 C60 C61 175(2) . . . 2_676 ?
O96 C94 C88 C89 174(2) . . . . ?
O96 C94 C88 C87 -6(4) . . . . ?
C39 C36 C38 C37 178(2) . . . 2_777 ?
C39 C36 C37 C38 -178(2) . . . 2_777 ?
O95 C94 C88 C89 -6(3) . . . . ?
O95 C94 C88 C87 173(2) . . . . ?
O93 C91 C85 C86 8(4) . . . . ?
O93 C91 C85 C90 -177(3) . . . . ?
C21 C18 C19 C20 177(2) . . . . ?
C44 C42 C45 O46 -8(3) . . . . ?
C44 C42 C45 O47 169(2) . . . . ?
C44 C42 C43 C44 -1(4) . . . 2_666 ?
C56 C54 C55 C56 2(4) . . . 2_667 ?
C56 C54 C57 O59 -157(2) . . . . ?
C56 C54 C57 O58 23(3) . . . . ?
C20 C18 C19 C20 -3(4) 2_677 . . . ?
O17 C15 C9 C8 10(3) . . . . ?
O17 C15 C9 C10 -170(2) . . . . ?
C7 C6 C11 C10 2(3) . . . . ?
C7 C6 C12 O13 10(3) . . . . ?
C7 C6 C12 O14 -153(2) . . . . ?
C7 C8 C9 C15 179(2) . . . . ?
C7 C8 C9 C10 -1(4) . . . . ?
C38 C36 C37 C38 1(4) . . . 2_777 ?
C18 C20 C19 C18 3(4) 2_677 . . . ?
C6 C7 C8 C9 2(4) . . . . ?
C6 C11 C10 C9 0(4) . . . . ?
C8 C7 C6 C11 -3(3) . . . . ?
C8 C7 C6 C12 178(2) . . . . ?
C24 C30 O32 Ce4 176.7(16) 1_445 . . . ?
C24 C30 O31 Ce1 -75(3) 1_445 . . . ?
C24 C30 O31 Ce4 -177.0(14) 1_445 . . . ?
C24 C25 C26 C27 -1(4) . . . . ?
C94 C88 C89 C90 178(2) . . . . ?
C94 C88 C87 C86 -174(2) . . . . ?
C55 C54 C56 C55 -2(4) . . . 2_667 ?
C55 C54 C57 O59 22(3) . . . . ?
C55 C54 C57 O58 -158(2) . . . . ?
C37 C36 C38 C37 -1(4) . . . 2_777 ?
C68 C66 C69 O72 -6(3) . . . . ?
C68 C66 C69 O70 172(2) . . . . ?
C66 C68 C67 C66 -1(4) . . . 2_567 ?
C11 C6 C12 O13 -169.4(18) . . . . ?
C11 C6 C12 O14 28(3) . . . . ?
C11 C10 C9 C8 0(4) . . . . ?
C11 C10 C9 C15 -180(2) . . . . ?
C28 C27 C26 C25 2(3) . . . . ?
C28 C27 C33 O35 -3(3) . . . . ?
C28 C27 C33 O34 174(2) . . . 1_655 ?
C45 C42 C44 C43 -180(2) . . . 2_666 ?
C45 C42 C43 C44 180(2) . . . 2_666 ?
C60 C62 C61 C60 1(4) . . . 2_676 ?
C61 C62 C60 C63 -179(2) . . . . ?
C61 C62 C60 C61 -1(4) . . . 2_676 ?
C43 C42 C44 C43 1(4) . . . 2_666 ?
C43 C42 C45 O46 171(2) . . . . ?
C43 C42 C45 O47 -11(3) . . . . ?
C12 C6 C11 C10 -179(2) . . . . ?
C88 C89 C90 C85 -1(4) . . . . ?
C86 C85 C90 C89 1(4) . . . . ?
C48 C49 C50 C48 -2(4) . . . 2_776 ?
C27 C28 C29 C24 -1(4) . . . . ?
C29 C24 C25 C26 0(4) . . . . ?
C29 C28 C27 C26 0(4) . . . . ?
C29 C28 C27 C33 176(2) . . . . ?
C89 C88 C87 C86 6(4) . . . . ?
C91 C85 C90 C89 -174(3) . . . . ?
C57 C54 C56 C55 177(2) . . . 2_667 ?
C57 C54 C55 C56 -177(2) . . . 2_667 ?
C67 C68 C66 C69 -178(2) . . . . ?
C67 C68 C66 C67 1(4) . . . 2_567 ?
C67 C66 C69 O72 175(2) 2_567 . . . ?
C67 C66 C69 O70 -7(3) 2_567 . . . ?
C79 C73 C74 C75 175(3) . . . . ?
C79 C73 C78 C77 -176(3) . . . . ?
C50 C49 C48 C51 179(2) . . . . ?
C50 C49 C48 C50 2(4) . . . 2_776 ?
C25 C24 C29 C28 1(4) . . . . ?
C85 C86 C87 C88 -6(4) . . . . ?
C73 C74 C75 C76 -1(5) . . . . ?
C26 C27 C33 O35 173(2) . . . . ?
C26 C27 C33 O34 -10(3) . . . 1_655 ?
C82 C76 C77 C78 174(3) . . . . ?
C82 C76 C75 C74 -174(3) . . . . ?
C87 C88 C89 C90 -2(4) . . . . ?
C87 C86 C85 C91 178(2) . . . . ?
C87 C86 C85 C90 2(4) . . . . ?
C76 C77 C78 C73 3(5) . . . . ?
C106 N104 C103 O102 -7(5) . . . . ?
C77 C76 C75 C74 5(5) . . . . ?
C74 C73 C78 C77 1(5) . . . . ?
C105 N104 C103 O102 178(3) . . . . ?
C78 C73 C74 C75 -1(5) . . . . ?
C111 N109 C108 O107 -178(3) . . . . ?
C75 C76 C77 C78 -5(5) . . . . ?
C110 N109 C108 O107 3(4) . . . . ?
C101 N99 C98 O97 -1(4) . . . . ?
C100 N99 C98 O97 177(3) . . . . ?
C116 N114 C113 O112 3(4) . . . . ?
C115 N114 C113 O112 174(3) . . . . ?
O31 C30 O32 Ce4 -1(2) . . . . ?
C33 C27 C26 C25 -175(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.387
_oxdiff_exptl_absorpt_empirical_full_min 0.385

# start Validation Reply Form
_vrf_DIFMN02_NU-351              
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The high difference density is due to the large Q peaks
around Ce which is caused heavy atom effect of Ce and the relatively large
sorption of X-ray beam as Cu-source X-ray beam was used.
;
_vrf_PLAT097_NU-351              
;
PROBLEM: Large Reported Max. (Positive) Residual Density 7.86 eA-3
RESPONSE: Author Response: The high difference density is due to the large Q peaks
around Ce which is caused heavy atom effect of Ce and the relatively large
sorption of X-ray beam as Cu-source X-ray beam was used.
;
_vrf_PLAT098_NU-351              
;
PROBLEM: Large Reported Min. (Negative) Residual Density -5.86 eA-3
RESPONSE: Author Response: The high difference density is due to the large Q peaks
around Ce which is caused heavy atom effect of Ce and the relatively large
sorption of X-ray beam as Cu-source X-ray beam was used.
;
_vrf_PLAT213_NU-351              
;
PROBLEM: Atom O35 has ADP max/min Ratio ..... 4.2 prolat
RESPONSE: The ADP max/min Ratio of O35 is affected by the large Q
peaks residual around Ce.
;
_vrf_PLAT220_NU-351              
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: The ADP max/min Ratio of Carbon is affected by the
large Q peaks residual around Ce.
;
_vrf_PLAT342_NU-351              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03217 Ang.
RESPONSE: The low bond precision is caused by the large residual
electron density near Ce atom.
;
_vrf_PLAT369_NU-351              
;
PROBLEM: Long C(sp2)-C(sp2) Bond C24 - C30_f . 1.57 Ang.
RESPONSE:  It is caused by the Low Bond Precision on C-C Bonds that
mentioned above.
;
# end Validation Reply Form
