#------------------------------------------------------------------------------
#$Date: 2017-07-25 07:41:23 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/37/7043774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7043774
loop_
_publ_author_name
'Werner, Daniel'
'Deacon, Glen B.'
'Junk, Peter C.'
'Anwander, Reiner'
_publ_section_title
;
 Pyrazolates advance cerium chemistry: a Ce(III)/Ce(IV) redox equilibrium
 with benzoquinone.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00635g
_journal_year                    2017
_chemical_formula_moiety         'C65 H87 Ce3 N18 O6, 3.5(C4 H8 O)'
_chemical_formula_sum            'C79 H115 Ce3 N18 O9.5'
_chemical_formula_weight         1889.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6971(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9544(4)
_cell_length_b                   18.6568(4)
_cell_length_c                   26.6336(6)
_cell_measurement_reflns_used    8156
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.456
_cell_measurement_theta_min      2.434
_cell_volume                     8499.3(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.999
_diffrn_reflns_theta_max         19.999
_diffrn_reflns_theta_min         1.355
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1088 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.5702.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             3860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         7931
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5140
_reflns_number_total             7931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00635g2.cif
_cod_data_source_block           5a3thf
_cod_original_formula_sum        'C79 H115 Ce3 N18 O9.50'
_cod_database_code               7043774
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2Aa,H2Ab} of C2AA, {H1Ba,H1Bb} of C1BA, {H85a,H85b} of
  C85, {H87a,H87b} of C87, {H14a,H14b} of C142, {H14c,H14d} of C144, {H17d,
  H17e} of C175, {H18a,H18b} of C183, {H2Sa,H2Sb} of C2S, {H3Sa,H3Sb} of C3S,
  {H4Sa,H4Sb} of C4S, {H5Sa,H5Sb} of C5S, {H7Sa,H7Sb} of C7S, {H8Sa,H8Sb} of
  C8S, {H9Sa,H9Sb} of C9S, {H10a,H10b} of C10S, {H12d,H12e} of C12S, {H13a,
  H13b} of C13S, {H14e,H14f} of C14S, {H15a,H15b} of C15S
 At 1.5 times of:
  All C(H,H,H) groups, {H17f,H17g} of C17S, {H18c,H18d} of C18S
 At 1.3 times of:
  {H19a,H19b} of C19S
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O16S(0.5) C17S(0.5) H17f(0.5) H17g(0.5) C19S(0.5) H19a(0.5)
 H19b(0.5)
4.a Riding coordinates:
 C17S(H17f,H17g), C19S(H19a,H19b), C18S(H18c,H18d)
4.b Secondary CH2 refined with riding coordinates:
 C1BA(H1Ba,H1Bb), C2AA(H2Aa,H2Ab), C85(H85a,H85b), C87(H87a,H87b), C142(H14a,
 H14b), C144(H14c,H14d), C175(H17d,H17e), C183(H18a,H18b), C2S(H2Sa,H2Sb),
 C3S(H3Sa,H3Sb), C4S(H4Sa,H4Sb), C5S(H5Sa,H5Sb), C7S(H7Sa,H7Sb), C8S(H8Sa,H8Sb),
  C9S(H9Sa,H9Sb), C10S(H10a,H10b), C12S(H12d,H12e), C13S(H13a,H13b), C14S(H14e,
 H14f), C15S(H15a,H15b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C19(H19), C23(H23),
 C24(H24), C25(H25), C26(H26), C30(H30), C35(H35), C40(H40), C45(H45), C50(H50),
  C55(H55)
4.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C12(H12a,H12b,H12c), C16(H16a,H16b,H16c),
 C17(H17a,H17b,H17c), C21(H21a,H21b,H21c), C28(H28a,H28b,H28c), C32(H32a,H32b,
 H32c), C33(H33a,H33b,H33c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C42(H42a,
 H42b,H42c), C43(H43a,H43b,H43c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c),
 C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C57(H57a,H57b,H57c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.63184(4) 0.22932(3) 0.23889(3) 0.0128(2) Uani 1 1 d . U . . .
Ce2 Ce 0.52034(4) 0.29682(3) 0.33874(3) 0.0134(2) Uani 1 1 d . U . . .
Ce3 Ce 0.31005(4) 0.25796(3) 0.34689(3) 0.0157(2) Uani 1 1 d . U . . .
O1 O 0.5386(4) 0.3171(4) 0.2535(3) 0.016(2) Uiso 1 1 d . U . . .
O2 O 0.3836(4) 0.3243(4) 0.2974(3) 0.017(2) Uiso 1 1 d . U . . .
O3 O 0.5908(4) 0.1979(4) 0.3165(3) 0.017(2) Uiso 1 1 d . U . . .
O4 O 0.4422(4) 0.2091(4) 0.3676(3) 0.016(2) Uiso 1 1 d . U . . .
O5 O 0.7008(5) 0.3147(4) 0.3166(3) 0.023(2) Uiso 1 1 d . U . . .
O6 O 0.4360(5) 0.3422(4) 0.4056(3) 0.029(2) Uiso 1 1 d . U . . .
N1 N 0.5924(5) 0.3437(5) 0.1729(4) 0.017(3) Uiso 1 1 d . U . . .
N2 N 0.5299(6) 0.3839(5) 0.1774(4) 0.016(3) Uiso 1 1 d . U . . .
N3 N 0.2753(5) 0.3916(5) 0.2504(4) 0.013(2) Uiso 1 1 d . U . . .
N4 N 0.2349(5) 0.3506(5) 0.2758(4) 0.015(2) Uiso 1 1 d . U . . .
N5 N 0.7044(6) 0.1184(5) 0.3002(4) 0.017(3) Uiso 1 1 d . U . . .
N6 N 0.6552(5) 0.0862(5) 0.3247(4) 0.017(3) Uiso 1 1 d . U . . .
N7 N 0.4097(6) 0.1052(5) 0.4060(4) 0.021(3) Uiso 1 1 d . U . . .
N8 N 0.3398(6) 0.1381(5) 0.4010(4) 0.021(3) Uiso 1 1 d . U . . .
N9 N 0.7191(5) 0.1982(5) 0.1886(4) 0.019(3) Uiso 1 1 d . U . . .
N10 N 0.7637(5) 0.2468(5) 0.2236(3) 0.017(2) Uiso 1 1 d . U . . .
N11 N 0.5550(5) 0.1237(5) 0.1937(4) 0.018(3) Uiso 1 1 d . U . . .
N12 N 0.5269(5) 0.1826(4) 0.1618(4) 0.015(2) Uiso 1 1 d . U . . .
N13 N 0.5853(5) 0.4080(5) 0.3797(4) 0.017(3) Uiso 1 1 d . U . . .
N14 N 0.6207(6) 0.3542(5) 0.4139(4) 0.020(3) Uiso 1 1 d . U . . .
N15 N 0.2675(5) 0.1764(5) 0.2700(4) 0.019(3) Uiso 1 1 d . U . . .
N16 N 0.2023(6) 0.1820(5) 0.2882(4) 0.021(3) Uiso 1 1 d . U . . .
N17 N 0.2748(5) 0.2868(5) 0.4300(4) 0.020(3) Uiso 1 1 d . U . . .
N18 N 0.2489(6) 0.3427(5) 0.3960(4) 0.025(3) Uiso 1 1 d . U . . .
C1 C 0.6692(7) 0.3352(6) 0.1105(5) 0.027(4) Uani 1 1 d . U . . .
H1A H 0.7172 0.3292 0.1399 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.6793 0.3669 0.0839 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.6515 0.2884 0.0946 0.040 Uiso 1 1 calc GR . . . .
C1BA C 0.4145(9) 0.4183(6) 0.4059(6) 0.053(4) Uani 1 1 d . U . . .
H1BA H 0.3605 0.4272 0.3830 0.064 Uiso 1 1 calc R . . . .
H1BB H 0.4512 0.4495 0.3947 0.064 Uiso 1 1 calc R . . . .
C2 C 0.6071(7) 0.3675(6) 0.1303(4) 0.012(3) Uiso 1 1 d . U . . .
C2AA C 0.7644(7) 0.2876(6) 0.3613(5) 0.030(3) Uani 1 1 d . U . . .
H2AA H 0.7866 0.2432 0.3513 0.035 Uiso 1 1 calc R . . . .
H2AB H 0.7450 0.2768 0.3915 0.035 Uiso 1 1 calc R . . . .
C3 C 0.5548(7) 0.4229(6) 0.1066(5) 0.021(3) Uiso 1 1 d . U . . .
H3 H 0.5533 0.4488 0.0756 0.026 Uiso 1 1 calc R . . . .
C4 C 0.5064(7) 0.4320(6) 0.1372(5) 0.016(3) Uiso 1 1 d . U . . .
C5 C 0.4392(8) 0.4823(6) 0.1300(5) 0.035(4) Uani 1 1 d . U . . .
H5A H 0.3913 0.4547 0.1260 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.4332 0.5114 0.0984 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.4491 0.5136 0.1609 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.4891(7) 0.3632(6) 0.2164(4) 0.012(3) Uiso 1 1 d . U . . .
C7 C 0.4151(7) 0.3233(6) 0.1875(5) 0.016(3) Uiso 1 1 d . U . . .
H7 H 0.4125 0.2968 0.1566 0.020 Uiso 1 1 calc R . . . .
C8 C 0.4718(7) 0.4281(6) 0.2439(4) 0.013(3) Uiso 1 1 d . U . . .
H8 H 0.5059 0.4682 0.2488 0.015 Uiso 1 1 calc R . . . .
C9 C 0.3540(7) 0.3254(6) 0.2054(4) 0.017(3) Uiso 1 1 d . U . . .
H9 H 0.3083 0.2992 0.1876 0.021 Uiso 1 1 calc R . . . .
C10 C 0.4107(7) 0.4313(6) 0.2616(4) 0.018(3) Uiso 1 1 d . U . . .
H10 H 0.4016 0.4729 0.2795 0.022 Uiso 1 1 calc R . . . .
C11 C 0.3553(7) 0.3683(5) 0.2533(4) 0.012(3) Uiso 1 1 d . U . . .
C12 C 0.2578(7) 0.4916(6) 0.1848(5) 0.031(4) Uani 1 1 d . U . . .
H12A H 0.3050 0.5166 0.2058 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.2168 0.5266 0.1690 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.2697 0.4639 0.1569 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.2303(7) 0.4419(6) 0.2197(5) 0.020(3) Uiso 1 1 d . U . . .
C14 C 0.1584(8) 0.4337(6) 0.2260(5) 0.026(3) Uiso 1 1 d . U . . .
H14 H 0.1134 0.4615 0.2094 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1621(7) 0.3777(6) 0.2609(5) 0.019(3) Uiso 1 1 d . U . . .
C16 C 0.1006(7) 0.3456(6) 0.2798(5) 0.029(4) Uani 1 1 d . U . . .
H16A H 0.0932 0.2953 0.2688 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.0515 0.3718 0.2649 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.1162 0.3483 0.3184 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.8203(7) 0.0811(6) 0.2753(5) 0.033(4) Uani 1 1 d . U . . .
H17A H 0.8050 0.0662 0.2382 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.8670 0.0544 0.2952 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.8318 0.1326 0.2777 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.7554(7) 0.0661(6) 0.2975(5) 0.021(3) Uiso 1 1 d . U . . .
C19 C 0.7372(7) 0.0033(7) 0.3192(5) 0.028(4) Uiso 1 1 d . U . . .
H19 H 0.7643 -0.0409 0.3218 0.034 Uiso 1 1 calc R . . . .
C20 C 0.6736(7) 0.0156(6) 0.3363(5) 0.024(3) Uiso 1 1 d . U . . .
C21 C 0.6320(8) -0.0330(6) 0.3624(5) 0.037(4) Uani 1 1 d . U . . .
H21A H 0.6323 -0.0125 0.3963 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.6581 -0.0797 0.3682 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.5778 -0.0390 0.3400 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.5900(7) 0.1288(6) 0.3350(5) 0.018(3) Uiso 1 1 d . U . . .
C23 C 0.6069(7) 0.1329(6) 0.3947(5) 0.019(3) Uiso 1 1 d . U . . .
H23 H 0.6592 0.1321 0.4173 0.023 Uiso 1 1 calc R . . . .
C24 C 0.5122(7) 0.0944(6) 0.3070(5) 0.014(3) Uiso 1 1 d . U . . .
H24 H 0.5055 0.0689 0.2751 0.017 Uiso 1 1 calc R . . . .
C25 C 0.4532(7) 0.0999(6) 0.3271(4) 0.017(3) Uiso 1 1 d . U . . .
H25 H 0.4039 0.0798 0.3086 0.020 Uiso 1 1 calc R . . . .
C26 C 0.5472(7) 0.1375(5) 0.4149(5) 0.017(3) Uiso 1 1 d . U . . .
H26 H 0.5573 0.1408 0.4520 0.020 Uiso 1 1 calc R . . . .
C27 C 0.4633(7) 0.1375(6) 0.3785(5) 0.021(3) Uiso 1 1 d . U . . .
C28 C 0.4810(8) -0.0110(6) 0.4348(5) 0.039(4) Uani 1 1 d . U . . .
H28A H 0.4866 -0.0202 0.3999 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.4705 -0.0562 0.4502 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.5294 0.0102 0.4577 0.059 Uiso 1 1 calc GR . . . .
C29 C 0.4143(8) 0.0399(6) 0.4296(5) 0.026(4) Uiso 1 1 d . U . . .
C30 C 0.3465(7) 0.0337(6) 0.4428(5) 0.029(4) Uiso 1 1 d . U . . .
H30 H 0.3324 -0.0050 0.4612 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3023(7) 0.0946(6) 0.4244(5) 0.019(3) Uiso 1 1 d . U . . .
C32 C 0.2218(7) 0.1100(6) 0.4244(5) 0.027(4) Uani 1 1 d . U . . .
H32A H 0.2160 0.1616 0.4290 0.040 Uiso 1 1 calc GR . . . .
H32B H 0.2110 0.0840 0.4534 0.040 Uiso 1 1 calc GR . . . .
H32C H 0.1849 0.0946 0.3908 0.040 Uiso 1 1 calc GR . . . .
C33 C 0.7223(8) 0.1219(6) 0.1133(5) 0.031(4) Uani 1 1 d . U . . .
H33A H 0.7488 0.0755 0.1218 0.046 Uiso 1 1 calc GR . . . .
H33B H 0.7269 0.1393 0.0797 0.046 Uiso 1 1 calc GR . . . .
H33C H 0.6669 0.1162 0.1106 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.7597(7) 0.1750(6) 0.1563(5) 0.018(3) Uiso 1 1 d . U . . .
C35 C 0.8296(7) 0.2106(6) 0.1700(5) 0.024(3) Uiso 1 1 d . U . . .
H35 H 0.8696 0.2056 0.1537 0.028 Uiso 1 1 calc R . . . .
C36 C 0.8319(7) 0.2556(6) 0.2122(4) 0.019(3) Uiso 1 1 d . U . . .
C37 C 0.8937(7) 0.3062(7) 0.2431(5) 0.033(4) Uani 1 1 d . U . . .
H37A H 0.8690 0.3489 0.2524 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.9272 0.3203 0.2218 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.9255 0.2825 0.2754 0.049 Uiso 1 1 calc GR . . . .
C38 C 0.5449(8) -0.0086(6) 0.1891(5) 0.033(4) Uani 1 1 d . U . . .
H38A H 0.5960 -0.0064 0.2162 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.5473 -0.0427 0.1616 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.5052 -0.0241 0.2051 0.050 Uiso 1 1 calc GR . . . .
C39 C 0.5237(7) 0.0655(6) 0.1646(5) 0.019(3) Uiso 1 1 d . U . . .
C40 C 0.4773(7) 0.0849(6) 0.1162(5) 0.026(3) Uiso 1 1 d . U . . .
H40 H 0.4485 0.0541 0.0888 0.032 Uiso 1 1 calc R . . . .
C41 C 0.4805(7) 0.1583(6) 0.1152(5) 0.017(3) Uiso 1 1 d . U . . .
C42 C 0.4439(7) 0.2108(6) 0.0726(5) 0.030(4) Uani 1 1 d . U . . .
H42A H 0.3913 0.2229 0.0738 0.045 Uiso 1 1 calc GR . . . .
H42B H 0.4404 0.1896 0.0383 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.4759 0.2543 0.0777 0.045 Uiso 1 1 calc GR . . . .
C43 C 0.5813(8) 0.5413(6) 0.3765(5) 0.038(4) Uani 1 1 d . U . . .
H43A H 0.6012 0.5487 0.3465 0.057 Uiso 1 1 calc GR . . . .
H43B H 0.5986 0.5807 0.4016 0.057 Uiso 1 1 calc GR . . . .
H43C H 0.5240 0.5399 0.3640 0.057 Uiso 1 1 calc GR . . . .
C44 C 0.6118(7) 0.4719(6) 0.4029(5) 0.025(3) Uiso 1 1 d . U . . .
C45 C 0.6647(7) 0.4583(6) 0.4515(5) 0.030(4) Uiso 1 1 d . U . . .
H45 H 0.6927 0.4930 0.4762 0.036 Uiso 1 1 calc R . . . .
C46 C 0.6696(8) 0.3851(6) 0.4577(5) 0.028(4) Uiso 1 1 d . U . . .
C47 C 0.7178(9) 0.3407(8) 0.5024(6) 0.064(5) Uani 1 1 d . U . . .
H47A H 0.6983 0.2913 0.4984 0.096 Uiso 1 1 calc GR . . . .
H47B H 0.7144 0.3604 0.5357 0.096 Uiso 1 1 calc GR . . . .
H47C H 0.7724 0.3413 0.5024 0.096 Uiso 1 1 calc GR . . . .
C48 C 0.3034(8) 0.1244(6) 0.1959(5) 0.040(4) Uani 1 1 d . U . . .
H48A H 0.3192 0.0740 0.2008 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.3495 0.1550 0.2097 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.2795 0.1341 0.1583 0.059 Uiso 1 1 calc GR . . . .
C49 C 0.2459(8) 0.1397(6) 0.2247(5) 0.026(3) Uiso 1 1 d . U . . .
C50 C 0.1682(8) 0.1226(6) 0.2132(5) 0.032(4) Uiso 1 1 d . U . . .
H50 H 0.1384 0.0964 0.1832 0.039 Uiso 1 1 calc R . . . .
C51 C 0.1413(8) 0.1492(6) 0.2515(5) 0.027(3) Uiso 1 1 d . U . . .
C52 C 0.0632(8) 0.1461(7) 0.2602(6) 0.048(4) Uani 1 1 d . U . . .
H52A H 0.0242 0.1689 0.2305 0.071 Uiso 1 1 calc GR . . . .
H52B H 0.0654 0.1714 0.2929 0.071 Uiso 1 1 calc GR . . . .
H52C H 0.0486 0.0959 0.2629 0.071 Uiso 1 1 calc GR . . . .
C53 C 0.2869(8) 0.2532(6) 0.5209(5) 0.039(4) Uani 1 1 d . U . . .
H53A H 0.3122 0.2112 0.5111 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.2417 0.2378 0.5315 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.3242 0.2781 0.5503 0.059 Uiso 1 1 calc GR . . . .
C54 C 0.2606(7) 0.3023(6) 0.4751(5) 0.024(3) Uiso 1 1 d . U . . .
C55 C 0.2246(7) 0.3686(6) 0.4701(5) 0.025(3) Uiso 1 1 d . U . . .
H55 H 0.2083 0.3929 0.4963 0.030 Uiso 1 1 calc R . . . .
C56 C 0.2170(7) 0.3921(6) 0.4210(5) 0.026(3) Uiso 1 1 d . U . . .
C57 C 0.1847(9) 0.4597(7) 0.3941(5) 0.053(5) Uani 1 1 d . U . . .
H57A H 0.2061 0.4685 0.3650 0.080 Uiso 1 1 calc GR . . . .
H57B H 0.1988 0.4995 0.4193 0.080 Uiso 1 1 calc GR . . . .
H57C H 0.1276 0.4561 0.3803 0.080 Uiso 1 1 calc GR . . . .
C85 C 0.7777(7) 0.4143(7) 0.3548(5) 0.037(4) Uani 1 1 d . U . . .
H85A H 0.7529 0.4328 0.3807 0.044 Uiso 1 1 calc R . . . .
H85B H 0.8103 0.4525 0.3465 0.044 Uiso 1 1 calc R . . . .
C87 C 0.8268(8) 0.3469(7) 0.3760(6) 0.044(4) Uani 1 1 d . U . . .
H87A H 0.8676 0.3394 0.3585 0.053 Uiso 1 1 calc R . . . .
H87B H 0.8516 0.3496 0.4146 0.053 Uiso 1 1 calc R . . . .
C142 C 0.4217(11) 0.4299(10) 0.4647(7) 0.083(5) Uani 1 1 d . U . . .
H14A H 0.4372 0.4799 0.4752 0.100 Uiso 1 1 calc R . . . .
H14B H 0.3711 0.4202 0.4710 0.100 Uiso 1 1 calc R . . . .
C144 C 0.7169(7) 0.3880(6) 0.3055(5) 0.029(3) Uani 1 1 d . U . . .
H14C H 0.6690 0.4176 0.2978 0.034 Uiso 1 1 calc R . . . .
H14D H 0.7373 0.3901 0.2749 0.034 Uiso 1 1 calc R . . . .
C175 C 0.4689(9) 0.3170(8) 0.4590(5) 0.049(4) Uani 1 1 d . U . . .
H17D H 0.5194 0.2926 0.4631 0.058 Uiso 1 1 calc R . . . .
H17E H 0.4329 0.2824 0.4678 0.058 Uiso 1 1 calc R . . . .
C183 C 0.4810(11) 0.3805(9) 0.4949(7) 0.079(5) Uani 1 1 d . U . . .
H18A H 0.4724 0.3680 0.5288 0.094 Uiso 1 1 calc R . . . .
H18B H 0.5341 0.4007 0.5018 0.094 Uiso 1 1 calc R . . . .
O1S O 0.7763(7) 0.0607(5) 0.5034(4) 0.070(3) Uani 1 1 d . U . . .
C2S C 0.8213(10) 0.0316(8) 0.4736(6) 0.058(4) Uani 1 1 d . U . . .
H2SA H 0.7905 -0.0041 0.4481 0.069 Uiso 1 1 calc R . . . .
H2SB H 0.8685 0.0078 0.4968 0.069 Uiso 1 1 calc R . . . .
C3S C 0.8434(10) 0.0936(7) 0.4452(6) 0.060(4) Uani 1 1 d . U . . .
H3SA H 0.8934 0.0844 0.4379 0.072 Uiso 1 1 calc R . . . .
H3SB H 0.8022 0.1038 0.4117 0.072 Uiso 1 1 calc R . . . .
C4S C 0.8511(10) 0.1522(8) 0.4829(6) 0.066(5) Uani 1 1 d . U . . .
H4SA H 0.8328 0.1978 0.4642 0.079 Uiso 1 1 calc R . . . .
H4SB H 0.9063 0.1580 0.5046 0.079 Uiso 1 1 calc R . . . .
C5S C 0.8022(10) 0.1327(8) 0.5165(7) 0.068(5) Uani 1 1 d . U . . .
H5SA H 0.8330 0.1360 0.5542 0.081 Uiso 1 1 calc R . . . .
H5SB H 0.7569 0.1654 0.5098 0.081 Uiso 1 1 calc R . . . .
O6S O 0.5661(7) 0.1850(6) 0.5495(4) 0.076(3) Uani 1 1 d . U . . .
C7S C 0.6391(11) 0.1819(11) 0.5917(6) 0.093(6) Uani 1 1 d . U . . .
H7SA H 0.6525 0.1316 0.6025 0.111 Uiso 1 1 calc R . . . .
H7SB H 0.6819 0.2025 0.5800 0.111 Uiso 1 1 calc R . . . .
C8S C 0.6294(10) 0.2218(10) 0.6342(6) 0.077(5) Uani 1 1 d . U . . .
H8SA H 0.6424 0.2729 0.6314 0.092 Uiso 1 1 calc R . . . .
H8SB H 0.6629 0.2028 0.6683 0.092 Uiso 1 1 calc R . . . .
C9S C 0.5431(10) 0.2128(11) 0.6294(6) 0.088(6) Uani 1 1 d . U . . .
H9SA H 0.5351 0.1709 0.6500 0.105 Uiso 1 1 calc R . . . .
H9SB H 0.5225 0.2561 0.6420 0.105 Uiso 1 1 calc R . . . .
C10S C 0.5052(11) 0.2018(10) 0.5734(6) 0.080(5) Uani 1 1 d . U . . .
H10A H 0.4768 0.2457 0.5573 0.096 Uiso 1 1 calc R . . . .
H10B H 0.4673 0.1618 0.5678 0.096 Uiso 1 1 calc R . . . .
O11S O 0.0185(7) 0.1365(6) 0.4274(5) 0.085(4) Uani 1 1 d . U . . .
C12S C 0.0575(10) 0.1763(8) 0.4725(7) 0.071(5) Uani 1 1 d . U . . .
H12D H 0.1137 0.1635 0.4845 0.085 Uiso 1 1 calc R . . . .
H12E H 0.0351 0.1655 0.5014 0.085 Uiso 1 1 calc R . . . .
C13S C 0.0479(9) 0.2535(8) 0.4588(6) 0.059(4) Uani 1 1 d . U . . .
H13A H 0.0006 0.2732 0.4654 0.071 Uiso 1 1 calc R . . . .
H13B H 0.0941 0.2813 0.4793 0.071 Uiso 1 1 calc R . . . .
C14S C 0.0405(10) 0.2543(9) 0.4027(7) 0.073(5) Uani 1 1 d . U . . .
H14E H 0.0919 0.2509 0.3963 0.088 Uiso 1 1 calc R . . . .
H14F H 0.0124 0.2974 0.3849 0.088 Uiso 1 1 calc R . . . .
C15S C -0.0071(11) 0.1873(9) 0.3865(7) 0.080(5) Uani 1 1 d . U . . .
H15A H -0.0632 0.1979 0.3802 0.097 Uiso 1 1 calc R . . . .
H15B H -0.0003 0.1681 0.3535 0.097 Uiso 1 1 calc R . . . .
O16S O 0.4489(10) 0.0735(9) -0.0138(7) 0.035(5) Uiso 0.5 1 d . U P A -1
C17S C 0.546(2) -0.014(2) 0.0239(15) 0.052(12) Uiso 0.5 1 d . U P . .
H17F H 0.5320 -0.0102 0.0567 0.079 Uiso 0.5 1 d R . P A .
H17G H 0.6013 -0.0259 0.0321 0.079 Uiso 0.5 1 d R . P . .
C19S C 0.419(2) 0.0049(16) -0.0293(14) 0.041(11) Uiso 0.5 1 d . U P . .
H19A H 0.4011 0.0027 -0.0679 0.054 Uiso 0.5 1 d R . P A .
H19B H 0.3749 -0.0008 -0.0156 0.054 Uiso 0.5 1 d R . P . .
C18S C 0.5325(8) 0.0567(7) -0.0021(6) 0.042(4) Uani 1 1 d . U . A -1
H18C H 0.5425 0.0607 -0.0362 0.063 Uiso 1 1 d R . . A -1
H18D H 0.5397 0.1022 0.0222 0.063 Uiso 1 1 d R . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Ce1 Ce2 34.84(17) . .
O1 Ce1 O3 68.5(2) . .
O1 Ce1 O5 69.4(2) . .
O1 Ce1 N1 61.5(3) . .
O1 Ce1 N5 129.7(3) . .
O1 Ce1 N10 130.7(2) . .
O1 Ce1 N11 107.4(3) . .
O1 Ce1 N12 89.0(3) . .
O3 Ce1 Ce2 34.69(16) . .
O3 Ce1 O5 70.7(2) . .
O3 Ce1 N1 130.0(3) . .
O3 Ce1 N5 61.6(3) . .
O3 Ce1 N10 134.0(3) . .
O3 Ce1 N11 87.4(3) . .
O3 Ce1 N12 105.4(3) . .
O5 Ce1 Ce2 59.39(17) . .
O5 Ce1 N1 90.1(3) . .
O5 Ce1 N5 87.9(3) . .
N1 Ce1 Ce2 95.64(19) . .
N5 Ce1 Ce2 94.9(2) . .
N5 Ce1 N1 166.4(3) . .
N9 Ce1 Ce2 170.1(2) . .
N9 Ce1 O1 146.6(3) . .
N9 Ce1 O3 144.6(3) . .
N9 Ce1 O5 110.8(3) . .
N9 Ce1 N1 85.2(3) . .
N9 Ce1 N5 83.0(3) . .
N9 Ce1 N10 31.9(3) . .
N9 Ce1 N11 84.2(3) . .
N9 Ce1 N12 85.1(3) . .
N10 Ce1 Ce2 138.3(2) . .
N10 Ce1 O5 79.0(3) . .
N10 Ce1 N1 82.4(3) . .
N10 Ce1 N5 84.0(3) . .
N11 Ce1 Ce2 104.8(2) . .
N11 Ce1 O5 157.7(3) . .
N11 Ce1 N1 108.1(3) . .
N11 Ce1 N5 77.4(3) . .
N11 Ce1 N10 115.4(3) . .
N12 Ce1 Ce2 104.7(2) . .
N12 Ce1 O5 158.2(3) . .
N12 Ce1 N1 76.0(3) . .
N12 Ce1 N5 109.6(3) . .
N12 Ce1 N10 114.9(3) . .
N12 Ce1 N11 32.4(3) . .
Ce3 Ce2 Ce1 131.80(2) . .
O1 Ce2 Ce1 35.40(17) . .
O1 Ce2 Ce3 119.28(17) . .
O1 Ce2 O2 87.0(2) . .
O1 Ce2 O4 131.2(2) . .
O1 Ce2 O6 143.5(2) . .
O1 Ce2 N13 95.9(3) . .
O1 Ce2 N14 114.5(3) . .
O2 Ce2 Ce1 114.11(17) . .
O2 Ce2 Ce3 37.12(17) . .
O2 Ce2 O4 71.5(2) . .
O2 Ce2 O6 63.6(2) . .
O2 Ce2 N13 107.6(3) . .
O2 Ce2 N14 131.4(3) . .
O3 Ce2 Ce1 35.63(17) . .
O3 Ce2 Ce3 117.30(17) . .
O3 Ce2 O1 70.0(2) . .
O3 Ce2 O2 125.8(2) . .
O3 Ce2 O4 87.6(2) . .
O3 Ce2 O6 144.5(2) . .
O3 Ce2 N13 122.7(3) . .
O3 Ce2 N14 102.8(3) . .
O4 Ce2 Ce1 116.99(16) . .
O4 Ce2 Ce3 36.65(17) . .
O4 Ce2 O6 61.7(2) . .
O4 Ce2 N13 131.9(3) . .
O4 Ce2 N14 112.4(3) . .
O6 Ce2 Ce1 177.49(17) . .
O6 Ce2 Ce3 45.79(17) . .
N13 Ce2 Ce1 107.1(2) . .
N13 Ce2 Ce3 117.8(2) . .
N13 Ce2 O6 74.8(3) . .
N13 Ce2 N14 32.2(3) . .
N14 Ce2 Ce1 106.5(2) . .
N14 Ce2 Ce3 120.6(2) . .
N14 Ce2 O6 76.0(3) . .
O2 Ce3 Ce2 36.37(17) . .
O2 Ce3 O6 63.0(2) . .
O2 Ce3 N4 61.5(3) . .
O2 Ce3 N8 132.0(3) . .
O2 Ce3 N15 86.9(3) . .
O2 Ce3 N16 112.7(3) . .
O2 Ce3 N17 132.6(3) . .
O2 Ce3 N18 110.7(3) . .
O4 Ce3 Ce2 36.37(16) . .
O4 Ce3 O2 70.5(2) . .
O4 Ce3 O6 61.3(2) . .
O4 Ce3 N4 131.4(3) . .
O4 Ce3 N8 62.4(3) . .
O4 Ce3 N15 89.5(3) . .
O4 Ce3 N16 116.1(3) . .
O4 Ce3 N17 111.4(3) . .
O4 Ce3 N18 131.8(3) . .
O6 Ce3 Ce2 45.58(16) . .
N4 Ce3 Ce2 97.5(2) . .
N4 Ce3 O6 100.6(3) . .
N4 Ce3 N8 159.1(3) . .
N8 Ce3 Ce2 98.6(2) . .
N8 Ce3 O6 100.2(3) . .
N15 Ce3 Ce2 97.4(2) . .
N15 Ce3 O6 142.9(3) . .
N15 Ce3 N4 81.1(3) . .
N15 Ce3 N8 83.7(3) . .
N15 Ce3 N16 32.5(3) . .
N15 Ce3 N17 139.0(3) . .
N15 Ce3 N18 138.1(3) . .
N16 Ce3 Ce2 129.9(2) . .
N16 Ce3 O6 175.3(3) . .
N16 Ce3 N4 78.1(3) . .
N16 Ce3 N8 81.4(3) . .
N16 Ce3 N17 108.2(3) . .
N17 Ce3 Ce2 120.6(2) . .
N17 Ce3 O6 76.5(3) . .
N17 Ce3 N4 106.3(3) . .
N17 Ce3 N8 76.4(3) . .
N18 Ce3 Ce2 119.7(2) . .
N18 Ce3 O6 76.3(3) . .
N18 Ce3 N4 75.5(3) . .
N18 Ce3 N8 107.4(3) . .
N18 Ce3 N16 107.6(3) . .
N18 Ce3 N17 31.4(3) . .
Ce2 O1 Ce1 109.8(3) . .
C6 O1 Ce1 127.9(6) . .
C6 O1 Ce2 121.1(6) . .
Ce2 O2 Ce3 106.5(3) . .
C11 O2 Ce2 124.5(6) . .
C11 O2 Ce3 129.0(6) . .
Ce2 O3 Ce1 109.7(3) . .
C22 O3 Ce1 123.9(6) . .
C22 O3 Ce2 124.3(6) . .
Ce2 O4 Ce3 107.0(3) . .
C27 O4 Ce2 124.5(6) . .
C27 O4 Ce3 126.0(7) . .
C2AA O5 Ce1 119.8(6) . .
C144 O5 Ce1 119.4(7) . .
C144 O5 C2AA 109.7(9) . .
Ce2 O6 Ce3 88.6(2) . .
C1BA O6 Ce2 119.3(7) . .
C1BA O6 Ce3 112.1(7) . .
C175 O6 Ce2 113.0(7) . .
C175 O6 Ce3 112.7(7) . .
C175 O6 C1BA 109.8(10) . .
N2 N1 Ce1 115.4(6) . .
C2 N1 Ce1 137.8(7) . .
C2 N1 N2 105.7(9) . .
N1 N2 C6 120.1(9) . .
C4 N2 N1 110.8(9) . .
C4 N2 C6 128.1(9) . .
N4 N3 C11 117.6(8) . .
C13 N3 N4 112.4(9) . .
C13 N3 C11 129.2(10) . .
N3 N4 Ce3 119.6(7) . .
C15 N4 Ce3 134.7(8) . .
C15 N4 N3 105.0(9) . .
N6 N5 Ce1 110.9(6) . .
C18 N5 Ce1 136.5(8) . .
C18 N5 N6 104.6(9) . .
N5 N6 C22 120.0(8) . .
C20 N6 N5 112.3(9) . .
C20 N6 C22 127.7(9) . .
N8 N7 C27 118.5(9) . .
C29 N7 N8 111.8(10) . .
C29 N7 C27 128.9(10) . .
N7 N8 Ce3 117.6(7) . .
C31 N8 Ce3 137.1(8) . .
C31 N8 N7 105.1(9) . .
N10 N9 Ce1 79.0(5) . .
C34 N9 Ce1 172.0(8) . .
C34 N9 N10 109.1(9) . .
N9 N10 Ce1 69.1(5) . .
C36 N10 Ce1 176.5(8) . .
C36 N10 N9 108.0(9) . .
N12 N11 Ce1 73.4(5) . .
C39 N11 Ce1 169.4(8) . .
C39 N11 N12 105.9(9) . .
N11 N12 Ce1 74.2(5) . .
C41 N12 Ce1 169.0(8) . .
C41 N12 N11 107.8(8) . .
N14 N13 Ce2 75.0(5) . .
C44 N13 Ce2 172.4(8) . .
C44 N13 N14 108.2(9) . .
N13 N14 Ce2 72.9(6) . .
C46 N14 Ce2 173.8(8) . .
C46 N14 N13 107.9(9) . .
N16 N15 Ce3 75.4(5) . .
C49 N15 Ce3 172.4(8) . .
C49 N15 N16 107.9(9) . .
N15 N16 Ce3 72.0(5) . .
C51 N16 Ce3 171.6(8) . .
C51 N16 N15 106.9(9) . .
N18 N17 Ce3 73.1(6) . .
C54 N17 Ce3 176.8(8) . .
C54 N17 N18 108.2(9) . .
N17 N18 Ce3 75.5(6) . .
C56 N18 Ce3 176.4(8) . .
C56 N18 N17 107.6(9) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
O6 C1BA H1BA 111.5 . .
O6 C1BA H1BB 111.5 . .
O6 C1BA C142 101.4(12) . .
H1BA C1BA H1BB 109.3 . .
C142 C1BA H1BA 111.5 . .
C142 C1BA H1BB 111.5 . .
N1 C2 C1 122.2(10) . .
N1 C2 C3 110.6(10) . .
C3 C2 C1 127.1(10) . .
O5 C2AA H2AA 110.4 . .
O5 C2AA H2AB 110.4 . .
O5 C2AA C87 106.6(10) . .
H2AA C2AA H2AB 108.6 . .
C87 C2AA H2AA 110.4 . .
C87 C2AA H2AB 110.4 . .
C2 C3 H3 126.9 . .
C4 C3 C2 106.3(10) . .
C4 C3 H3 126.9 . .
N2 C4 C3 106.6(10) . .
N2 C4 C5 124.1(10) . .
C3 C4 C5 129.3(11) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O1 C6 N2 107.9(9) . .
O1 C6 C7 109.1(8) . .
O1 C6 C8 109.5(9) . .
N2 C6 C7 108.3(9) . .
N2 C6 C8 110.5(9) . .
C8 C6 C7 111.5(9) . .
C6 C7 H7 120.0 . .
C9 C7 C6 119.9(11) . .
C9 C7 H7 120.0 . .
C6 C8 H8 119.0 . .
C10 C8 C6 122.0(11) . .
C10 C8 H8 119.0 . .
C7 C9 H9 119.3 . .
C7 C9 C11 121.5(11) . .
C11 C9 H9 119.3 . .
C8 C10 H10 120.2 . .
C8 C10 C11 119.6(11) . .
C11 C10 H10 120.2 . .
O2 C11 N3 108.4(9) . .
O2 C11 C9 107.9(8) . .
O2 C11 C10 106.2(9) . .
N3 C11 C9 110.4(9) . .
N3 C11 C10 111.4(9) . .
C9 C11 C10 112.2(9) . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
N3 C13 C12 124.0(11) . .
N3 C13 C14 105.3(10) . .
C14 C13 C12 130.7(12) . .
C13 C14 H14 125.8 . .
C13 C14 C15 108.3(12) . .
C15 C14 H14 125.8 . .
N4 C15 C14 109.0(11) . .
N4 C15 C16 120.6(10) . .
C14 C15 C16 130.4(11) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
N5 C18 C17 120.7(10) . .
N5 C18 C19 109.6(11) . .
C19 C18 C17 129.6(11) . .
C18 C19 H19 125.6 . .
C20 C19 C18 108.8(11) . .
C20 C19 H19 125.6 . .
N6 C20 C21 125.1(11) . .
C19 C20 N6 104.7(11) . .
C19 C20 C21 130.2(11) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O3 C22 N6 109.5(9) . .
O3 C22 C23 107.7(9) . .
O3 C22 C24 109.1(9) . .
N6 C22 C23 107.3(9) . .
N6 C22 C24 109.8(9) . .
C24 C22 C23 113.3(10) . .
C22 C23 H23 120.3 . .
C26 C23 C22 119.5(11) . .
C26 C23 H23 120.3 . .
C22 C24 H24 120.0 . .
C25 C24 C22 120.0(11) . .
C25 C24 H24 120.0 . .
C24 C25 H25 119.5 . .
C24 C25 C27 120.9(11) . .
C27 C25 H25 119.5 . .
C23 C26 H26 120.0 . .
C23 C26 C27 120.1(11) . .
C27 C26 H26 120.0 . .
O4 C27 N7 108.3(9) . .
O4 C27 C25 107.9(9) . .
O4 C27 C26 106.6(9) . .
N7 C27 C25 109.9(9) . .
N7 C27 C26 110.3(9) . .
C25 C27 C26 113.7(10) . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
N7 C29 C28 122.8(11) . .
N7 C29 C30 105.0(11) . .
C30 C29 C28 132.1(11) . .
C29 C30 H30 126.3 . .
C29 C30 C31 107.3(11) . .
C31 C30 H30 126.3 . .
N8 C31 C30 110.6(11) . .
N8 C31 C32 121.2(11) . .
C30 C31 C32 127.9(11) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
N9 C34 C33 119.3(10) . .
N9 C34 C35 107.6(10) . .
C35 C34 C33 133.0(11) . .
C34 C35 H35 126.1 . .
C34 C35 C36 107.9(11) . .
C36 C35 H35 126.1 . .
N10 C36 C35 107.5(10) . .
N10 C36 C37 121.4(10) . .
C35 C36 C37 131.1(11) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
N11 C39 C38 118.4(10) . .
N11 C39 C40 111.0(10) . .
C40 C39 C38 130.5(11) . .
C39 C40 H40 127.2 . .
C39 C40 C41 105.5(11) . .
C41 C40 H40 127.2 . .
N12 C41 C40 109.6(11) . .
N12 C41 C42 119.2(10) . .
C40 C41 C42 131.2(11) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
N13 C44 C43 121.2(11) . .
N13 C44 C45 108.1(11) . .
C45 C44 C43 130.7(12) . .
C44 C45 H45 126.3 . .
C46 C45 C44 107.3(12) . .
C46 C45 H45 126.3 . .
N14 C46 C45 108.5(11) . .
N14 C46 C47 121.1(11) . .
C45 C46 C47 130.4(12) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C49 C48 H48A 109.5 . .
C49 C48 H48B 109.5 . .
C49 C48 H48C 109.5 . .
N15 C49 C48 120.4(11) . .
N15 C49 C50 108.4(12) . .
C50 C49 C48 131.2(12) . .
C49 C50 H50 125.7 . .
C51 C50 C49 108.6(13) . .
C51 C50 H50 125.7 . .
N16 C51 C52 119.4(11) . .
C50 C51 N16 108.2(12) . .
C50 C51 C52 132.3(13) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C54 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
C54 C53 H53C 109.5 . .
N17 C54 C53 120.4(11) . .
N17 C54 C55 108.6(11) . .
C55 C54 C53 130.8(11) . .
C54 C55 H55 126.6 . .
C56 C55 C54 106.9(12) . .
C56 C55 H55 126.6 . .
N18 C56 C57 120.2(11) . .
C55 C56 N18 108.7(11) . .
C55 C56 C57 131.0(12) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
H85A C85 H85B 109.0 . .
C87 C85 H85A 111.0 . .
C87 C85 H85B 111.0 . .
C144 C85 H85A 111.0 . .
C144 C85 H85B 111.0 . .
C144 C85 C87 103.6(10) . .
C2AA C87 C85 101.7(10) . .
C2AA C87 H87A 111.4 . .
C2AA C87 H87B 111.4 . .
C85 C87 H87A 111.4 . .
C85 C87 H87B 111.4 . .
H87A C87 H87B 109.3 . .
C1BA C142 H14A 110.3 . .
C1BA C142 H14B 110.3 . .
H14A C142 H14B 108.6 . .
C183 C142 C1BA 107.1(14) . .
C183 C142 H14A 110.3 . .
C183 C142 H14B 110.3 . .
O5 C144 C85 105.4(10) . .
O5 C144 H14C 110.7 . .
O5 C144 H14D 110.7 . .
C85 C144 H14C 110.7 . .
C85 C144 H14D 110.7 . .
H14C C144 H14D 108.8 . .
O6 C175 H17D 110.1 . .
O6 C175 H17E 110.1 . .
O6 C175 C183 107.9(13) . .
H17D C175 H17E 108.4 . .
C183 C175 H17D 110.1 . .
C183 C175 H17E 110.1 . .
C142 C183 C175 102.1(14) . .
C142 C183 H18A 111.3 . .
C142 C183 H18B 111.3 . .
C175 C183 H18A 111.3 . .
C175 C183 H18B 111.3 . .
H18A C183 H18B 109.2 . .
C2S O1S C5S 107.5(12) . .
O1S C2S H2SA 110.6 . .
O1S C2S H2SB 110.6 . .
O1S C2S C3S 105.9(12) . .
H2SA C2S H2SB 108.7 . .
C3S C2S H2SA 110.6 . .
C3S C2S H2SB 110.6 . .
C2S C3S H3SA 111.3 . .
C2S C3S H3SB 111.3 . .
H3SA C3S H3SB 109.2 . .
C4S C3S C2S 102.4(13) . .
C4S C3S H3SA 111.3 . .
C4S C3S H3SB 111.3 . .
C3S C4S H4SA 110.5 . .
C3S C4S H4SB 110.5 . .
C3S C4S C5S 106.4(13) . .
H4SA C4S H4SB 108.6 . .
C5S C4S H4SA 110.5 . .
C5S C4S H4SB 110.5 . .
O1S C5S C4S 107.1(13) . .
O1S C5S H5SA 110.3 . .
O1S C5S H5SB 110.3 . .
C4S C5S H5SA 110.3 . .
C4S C5S H5SB 110.3 . .
H5SA C5S H5SB 108.5 . .
C7S O6S C10S 107.1(12) . .
O6S C7S H7SA 110.2 . .
O6S C7S H7SB 110.2 . .
H7SA C7S H7SB 108.5 . .
C8S C7S O6S 107.4(15) . .
C8S C7S H7SA 110.2 . .
C8S C7S H7SB 110.2 . .
C7S C8S H8SA 110.9 . .
C7S C8S H8SB 110.9 . .
C7S C8S C9S 104.1(15) . .
H8SA C8S H8SB 108.9 . .
C9S C8S H8SA 110.9 . .
C9S C8S H8SB 110.9 . .
C8S C9S H9SA 110.9 . .
C8S C9S H9SB 110.9 . .
H9SA C9S H9SB 108.9 . .
C10S C9S C8S 104.5(15) . .
C10S C9S H9SA 110.9 . .
C10S C9S H9SB 110.9 . .
O6S C10S H10A 110.2 . .
O6S C10S H10B 110.2 . .
C9S C10S O6S 107.3(15) . .
C9S C10S H10A 110.2 . .
C9S C10S H10B 110.2 . .
H10A C10S H10B 108.5 . .
C12S O11S C15S 105.4(12) . .
O11S C12S H12D 110.1 . .
O11S C12S H12E 110.1 . .
O11S C12S C13S 108.2(14) . .
H12D C12S H12E 108.4 . .
C13S C12S H12D 110.1 . .
C13S C12S H12E 110.1 . .
C12S C13S H13A 111.1 . .
C12S C13S H13B 111.1 . .
H13A C13S H13B 109.1 . .
C14S C13S C12S 103.3(14) . .
C14S C13S H13A 111.1 . .
C14S C13S H13B 111.1 . .
C13S C14S H14E 112.0 . .
C13S C14S H14F 112.0 . .
C13S C14S C15S 98.7(14) . .
H14E C14S H14F 109.7 . .
C15S C14S H14E 112.0 . .
C15S C14S H14F 112.0 . .
O11S C15S C14S 108.3(14) . .
O11S C15S H15A 110.0 . .
O11S C15S H15B 110.0 . .
C14S C15S H15A 110.0 . .
C14S C15S H15B 110.0 . .
H15A C15S H15B 108.4 . .
C19S O16S C18S 97.9(19) . .
C17S C17S H17F 100.5 3_655 .
C17S C17S H17G 149.4 3_655 .
H17F C17S H17G 109.5 . .
C19S C17S C17S 135(7) 3_655 3_655
C19S C17S H17F 106.0 3_655 .
C19S C17S H17G 29.2 3_655 .
C19S C17S C18S 82(6) 3_655 .
C18S C17S C17S 55.2(19) . 3_655
C18S C17S H17F 107.4 . .
C18S C17S H17G 108.0 . .
O16S C19S H19A 108.9 . .
O16S C19S H19B 105.5 . .
C17S C19S O16S 54(5) 3_655 .
C17S C19S H19A 104.5 3_655 .
C17S C19S H19B 144.9 3_655 .
H19A C19S H19B 109.5 . .
O16S C18S C17S 107(2) . .
O16S C18S H18C 104.5 . .
O16S C18S H18D 83.4 . .
C17S C18S H18C 116.9 . .
C17S C18S H18D 117.5 . .
H18C C18S H18D 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 Ce2 3.9878(10) .
Ce1 O1 2.455(7) .
Ce1 O3 2.467(7) .
Ce1 O5 2.608(8) .
Ce1 N1 2.718(9) .
Ce1 N5 2.712(9) .
Ce1 N9 2.421(9) .
Ce1 N10 2.543(9) .
Ce1 N11 2.495(9) .
Ce1 N12 2.485(9) .
Ce2 Ce3 3.9148(10) .
Ce2 O1 2.421(7) .
Ce2 O2 2.421(7) .
Ce2 O3 2.410(7) .
Ce2 O4 2.427(7) .
Ce2 O6 2.797(8) .
Ce2 N13 2.465(9) .
Ce2 N14 2.491(10) .
Ce3 O2 2.464(7) .
Ce3 O4 2.443(7) .
Ce3 O6 2.807(8) .
Ce3 N4 2.616(9) .
Ce3 N8 2.626(9) .
Ce3 N15 2.478(9) .
Ce3 N16 2.522(9) .
Ce3 N17 2.537(9) .
Ce3 N18 2.507(10) .
O1 C6 1.405(12) .
O2 C11 1.396(12) .
O3 C22 1.383(12) .
O4 C27 1.394(12) .
O5 C2AA 1.466(13) .
O5 C144 1.447(13) .
O6 C1BA 1.472(14) .
O6 C175 1.444(14) .
N1 N2 1.384(12) .
N1 C2 1.318(13) .
N2 C4 1.361(13) .
N2 C6 1.494(13) .
N3 N4 1.364(11) .
N3 C11 1.479(14) .
N3 C13 1.343(13) .
N4 C15 1.344(14) .
N5 N6 1.382(12) .
N5 C18 1.357(13) .
N6 C20 1.371(13) .
N6 C22 1.508(14) .
N7 N8 1.368(12) .
N7 C27 1.500(14) .
N7 C29 1.363(14) .
N8 C31 1.324(13) .
N9 N10 1.370(11) .
N9 C34 1.356(13) .
N10 C36 1.357(13) .
N11 N12 1.388(11) .
N11 C39 1.352(13) .
N12 C41 1.345(13) .
N13 N14 1.374(12) .
N13 C44 1.361(14) .
N14 C46 1.358(15) .
N15 N16 1.401(12) .
N15 C49 1.339(14) .
N16 C51 1.370(14) .
N17 N18 1.366(12) .
N17 C54 1.333(14) .
N18 C56 1.362(14) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C2 1.497(15) .
C1BA H1BA 0.9900 .
C1BA H1BB 0.9900 .
C1BA C142 1.55(2) .
C2 C3 1.411(15) .
C2AA H2AA 0.9900 .
C2AA H2AB 0.9900 .
C2AA C87 1.537(17) .
C3 H3 0.9500 .
C3 C4 1.370(15) .
C4 C5 1.494(15) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.512(15) .
C6 C8 1.495(15) .
C7 H7 0.9500 .
C7 C9 1.322(14) .
C8 H8 0.9500 .
C8 C10 1.321(14) .
C9 H9 0.9500 .
C9 C11 1.500(15) .
C10 H10 0.9500 .
C10 C11 1.511(15) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C12 C13 1.498(15) .
C13 C14 1.360(16) .
C14 H14 0.9500 .
C14 C15 1.385(15) .
C15 C16 1.474(15) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C17 C18 1.485(16) .
C18 C19 1.389(15) .
C19 H19 0.9500 .
C19 C20 1.370(16) .
C20 C21 1.477(16) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.526(16) .
C22 C24 1.512(15) .
C23 H23 0.9500 .
C23 C26 1.340(15) .
C24 H24 0.9500 .
C24 C25 1.327(14) .
C25 H25 0.9500 .
C25 C27 1.500(15) .
C26 H26 0.9500 .
C26 C27 1.524(16) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 C29 1.500(16) .
C29 C30 1.371(16) .
C30 H30 0.9500 .
C30 C31 1.386(15) .
C31 C32 1.475(15) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 C34 1.510(16) .
C34 C35 1.368(15) .
C35 H35 0.9500 .
C35 C36 1.393(15) .
C36 C37 1.499(15) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C38 C39 1.525(15) .
C39 C40 1.355(16) .
C40 H40 0.9500 .
C40 C41 1.372(15) .
C41 C42 1.491(15) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C43 C44 1.495(16) .
C44 C45 1.377(16) .
C45 H45 0.9500 .
C45 C46 1.374(15) .
C46 C47 1.491(18) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C48 C49 1.488(17) .
C49 C50 1.372(16) .
C50 H50 0.9500 .
C50 C51 1.349(16) .
C51 C52 1.491(17) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53 C54 1.484(16) .
C54 C55 1.383(16) .
C55 H55 0.9500 .
C55 C56 1.347(16) .
C56 C57 1.479(16) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C85 C87 1.540(17) .
C85 C144 1.511(17) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C142 H14A 0.9900 .
C142 H14B 0.9900 .
C142 C183 1.45(2) .
C144 H14C 0.9900 .
C144 H14D 0.9900 .
C175 H17D 0.9900 .
C175 H17E 0.9900 .
C175 C183 1.495(18) .
C183 H18A 0.9900 .
C183 H18B 0.9900 .
O1S C2S 1.403(16) .
O1S C5S 1.429(16) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.500(18) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.463(19) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C4S C5S 1.475(19) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
O6S C7S 1.445(19) .
O6S C10S 1.456(19) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C7S C8S 1.41(2) .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
C8S C9S 1.52(2) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C9S C10S 1.45(2) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
O11S C12S 1.406(18) .
O11S C15S 1.410(19) .
C12S H12D 0.9900 .
C12S H12E 0.9900 .
C12S C13S 1.483(19) .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C13S C14S 1.46(2) .
C14S H14E 0.9900 .
C14S H14F 0.9900 .
C14S C15S 1.50(2) .
C15S H15A 0.9900 .
C15S H15B 0.9900 .
O16S C19S 1.40(4) .
O16S C18S 1.47(2) .
C17S C17S 1.82(8) 3_655
C17S H17F 0.9799 .
C17S H17G 0.9800 .
C17S C19S 0.62(5) 3_655
C17S C18S 1.48(4) .
C19S C17S 0.62(5) 3_655
C19S H19A 0.9799 .
C19S H19B 0.9800 .
C18S H18C 0.9796 .
C18S H18D 1.0513 .
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_4
Ce1 O1 C6 N2 -33.2(11) . .
Ce1 O1 C6 C7 84.3(10) . .
Ce1 O1 C6 C8 -153.4(7) . .
Ce1 O3 C22 N6 32.3(11) . .
Ce1 O3 C22 C23 148.7(7) . .
Ce1 O3 C22 C24 -87.9(10) . .
Ce1 O5 C2AA C87 139.6(8) . .
Ce1 O5 C144 C85 -162.4(7) . .
Ce1 N1 N2 C4 -169.7(7) . .
Ce1 N1 N2 C6 -0.2(11) . .
Ce1 N1 C2 C1 -10.8(17) . .
Ce1 N1 C2 C3 166.5(8) . .
Ce1 N5 N6 C20 153.4(7) . .
Ce1 N5 N6 C22 -26.1(11) . .
Ce1 N5 C18 C17 38.6(17) . .
Ce1 N5 C18 C19 -143.3(9) . .
Ce1 N9 N10 C36 -177.9(8) . .
Ce1 N11 N12 C41 168.8(8) . .
Ce1 N11 C39 C38 94(4) . .
Ce1 N11 C39 C40 -85(4) . .
Ce1 N12 C41 C40 100(4) . .
Ce1 N12 C41 C42 -79(4) . .
Ce2 O1 C6 N2 160.9(6) . .
Ce2 O1 C6 C7 -81.6(9) . .
Ce2 O1 C6 C8 40.6(10) . .
Ce2 O2 C11 N3 -161.4(6) . .
Ce2 O2 C11 C9 79.0(10) . .
Ce2 O2 C11 C10 -41.5(10) . .
Ce2 O3 C22 N6 -165.7(6) . .
Ce2 O3 C22 C23 -49.3(11) . .
Ce2 O3 C22 C24 74.0(10) . .
Ce2 O4 C27 N7 167.9(6) . .
Ce2 O4 C27 C25 -73.2(11) . .
Ce2 O4 C27 C26 49.3(11) . .
Ce2 O6 C1BA C142 -144.4(9) . .
Ce2 O6 C175 C183 126.8(10) . .
Ce2 N13 N14 C46 -173.5(9) . .
Ce3 O2 C11 N3 20.1(11) . .
Ce3 O2 C11 C9 -99.5(9) . .
Ce3 O2 C11 C10 140.0(7) . .
Ce3 O4 C27 N7 -32.7(12) . .
Ce3 O4 C27 C25 86.2(10) . .
Ce3 O4 C27 C26 -151.4(7) . .
Ce3 O6 C1BA C142 114.2(10) . .
Ce3 O6 C175 C183 -134.6(10) . .
Ce3 N4 C15 C14 170.9(7) . .
Ce3 N4 C15 C16 -11.5(17) . .
Ce3 N8 C31 C30 173.8(8) . .
Ce3 N8 C31 C32 -1.0(18) . .
Ce3 N15 N16 C51 171.3(8) . .
Ce3 N17 N18 C56 -178.1(9) . .
O1 C6 C7 C9 91.4(12) . .
O1 C6 C8 C10 -91.3(13) . .
O3 C22 C23 C26 92.0(12) . .
O3 C22 C24 C25 -90.2(12) . .
O5 C2AA C87 C85 24.4(13) . .
O6 C1BA C142 C183 29.4(17) . .
O6 C175 C183 C142 27.0(17) . .
N1 N2 C4 C3 -0.4(12) . .
N1 N2 C4 C5 178.5(10) . .
N1 N2 C6 O1 18.1(12) . .
N1 N2 C6 C7 -99.9(11) . .
N1 N2 C6 C8 137.7(9) . .
N1 C2 C3 C4 -0.1(13) . .
N2 N1 C2 C1 -177.4(10) . .
N2 N1 C2 C3 -0.2(12) . .
N2 C6 C7 C9 -151.4(10) . .
N2 C6 C8 C10 150.0(11) . .
N3 N4 C15 C14 1.1(12) . .
N3 N4 C15 C16 178.7(10) . .
N3 C13 C14 C15 0.0(13) . .
N4 N3 C11 O2 -22.0(12) . .
N4 N3 C11 C9 96.0(11) . .
N4 N3 C11 C10 -138.5(9) . .
N4 N3 C13 C12 -176.2(10) . .
N4 N3 C13 C14 0.7(13) . .
N5 N6 C20 C19 0.8(13) . .
N5 N6 C20 C21 179.9(11) . .
N5 N6 C22 O3 0.3(13) . .
N5 N6 C22 C23 -116.3(10) . .
N5 N6 C22 C24 120.1(10) . .
N5 C18 C19 C20 -0.2(15) . .
N6 N5 C18 C17 -177.5(10) . .
N6 N5 C18 C19 0.6(13) . .
N6 C22 C23 C26 -150.2(10) . .
N6 C22 C24 C25 149.8(10) . .
N7 N8 C31 C30 -1.6(13) . .
N7 N8 C31 C32 -176.4(10) . .
N7 C29 C30 C31 2.6(14) . .
N8 N7 C27 O4 20.2(13) . .
N8 N7 C27 C25 -97.4(11) . .
N8 N7 C27 C26 136.5(10) . .
N8 N7 C29 C28 173.3(11) . .
N8 N7 C29 C30 -3.7(13) . .
N9 N10 C36 C35 -1.0(12) . .
N9 N10 C36 C37 179.4(9) . .
N9 C34 C35 C36 0.9(13) . .
N10 N9 C34 C33 -178.8(9) . .
N10 N9 C34 C35 -1.6(12) . .
N11 N12 C41 C40 0.4(13) . .
N11 N12 C41 C42 -178.4(10) . .
N11 C39 C40 C41 0.4(14) . .
N12 N11 C39 C38 179.1(10) . .
N12 N11 C39 C40 -0.2(13) . .
N13 N14 C46 C45 0.5(14) . .
N13 N14 C46 C47 -179.2(12) . .
N13 C44 C45 C46 -0.4(14) . .
N14 N13 C44 C43 -177.1(10) . .
N14 N13 C44 C45 0.7(13) . .
N15 N16 C51 C50 1.8(12) . .
N15 N16 C51 C52 179.6(10) . .
N15 C49 C50 C51 0.3(14) . .
N16 N15 C49 C48 -179.4(10) . .
N16 N15 C49 C50 0.8(13) . .
N17 N18 C56 C55 1.5(14) . .
N17 N18 C56 C57 179.0(12) . .
N17 C54 C55 C56 0.4(14) . .
N18 N17 C54 C53 -176.3(10) . .
N18 N17 C54 C55 0.5(13) . .
C1 C2 C3 C4 177.0(11) . .
C1BA O6 C175 C183 -9.0(15) . .
C1BA C142 C183 C175 -34.6(18) . .
C2 N1 N2 C4 0.4(12) . .
C2 N1 N2 C6 169.9(9) . .
C2 C3 C4 N2 0.3(12) . .
C2 C3 C4 C5 -178.5(12) . .
C2AA O5 C144 C85 -18.5(12) . .
C4 N2 C6 O1 -174.4(9) . .
C4 N2 C6 C7 67.6(13) . .
C4 N2 C6 C8 -54.8(14) . .
C6 N2 C4 C3 -168.9(10) . .
C6 N2 C4 C5 10.1(17) . .
C6 C7 C9 C11 1.7(16) . .
C6 C8 C10 C11 -1.0(17) . .
C7 C6 C8 C10 29.5(15) . .
C7 C9 C11 O2 -89.7(12) . .
C7 C9 C11 N3 152.0(10) . .
C7 C9 C11 C10 27.1(15) . .
C8 C6 C7 C9 -29.7(14) . .
C8 C10 C11 O2 90.4(12) . .
C8 C10 C11 N3 -151.7(10) . .
C8 C10 C11 C9 -27.3(15) . .
C11 N3 N4 Ce3 16.5(11) . .
C11 N3 N4 C15 -171.8(9) . .
C11 N3 C13 C12 -6.9(18) . .
C11 N3 C13 C14 170.0(10) . .
C12 C13 C14 C15 176.6(12) . .
C13 N3 N4 Ce3 -172.8(7) . .
C13 N3 N4 C15 -1.1(12) . .
C13 N3 C11 O2 169.2(10) . .
C13 N3 C11 C9 -72.8(13) . .
C13 N3 C11 C10 52.7(15) . .
C13 C14 C15 N4 -0.7(14) . .
C13 C14 C15 C16 -178.0(12) . .
C17 C18 C19 C20 177.7(12) . .
C18 N5 N6 C20 -0.9(12) . .
C18 N5 N6 C22 179.6(10) . .
C18 C19 C20 N6 -0.4(14) . .
C18 C19 C20 C21 -179.5(13) . .
C20 N6 C22 O3 -179.0(10) . .
C20 N6 C22 C23 64.3(14) . .
C20 N6 C22 C24 -59.2(14) . .
C22 N6 C20 C19 -179.8(10) . .
C22 N6 C20 C21 -0.7(19) . .
C22 C23 C26 C27 0.9(16) . .
C22 C24 C25 C27 -2.4(16) . .
C23 C22 C24 C25 29.8(14) . .
C23 C26 C27 O4 -92.3(12) . .
C23 C26 C27 N7 150.3(10) . .
C23 C26 C27 C25 26.4(15) . .
C24 C22 C23 C26 -28.8(14) . .
C24 C25 C27 O4 92.2(12) . .
C24 C25 C27 N7 -149.9(10) . .
C24 C25 C27 C26 -25.8(15) . .
C27 N7 N8 Ce3 -2.6(12) . .
C27 N7 N8 C31 173.8(10) . .
C27 N7 C29 C28 4.0(19) . .
C27 N7 C29 C30 -173.0(11) . .
C28 C29 C30 C31 -174.1(13) . .
C29 N7 N8 Ce3 -173.1(7) . .
C29 N7 N8 C31 3.4(12) . .
C29 N7 C27 O4 -171.1(11) . .
C29 N7 C27 C25 71.2(15) . .
C29 N7 C27 C26 -54.8(15) . .
C29 C30 C31 N8 -0.6(14) . .
C29 C30 C31 C32 173.7(12) . .
C33 C34 C35 C36 177.6(12) . .
C34 N9 N10 Ce1 179.5(8) . .
C34 N9 N10 C36 1.6(11) . .
C34 C35 C36 N10 0.0(13) . .
C34 C35 C36 C37 179.5(12) . .
C38 C39 C40 C41 -178.7(12) . .
C39 N11 N12 Ce1 -168.9(8) . .
C39 N11 N12 C41 -0.2(12) . .
C39 C40 C41 N12 -0.5(13) . .
C39 C40 C41 C42 178.1(13) . .
C43 C44 C45 C46 177.1(13) . .
C44 N13 N14 Ce2 172.8(9) . .
C44 N13 N14 C46 -0.7(13) . .
C44 C45 C46 N14 0.0(14) . .
C44 C45 C46 C47 179.6(15) . .
C48 C49 C50 C51 -179.5(12) . .
C49 N15 N16 Ce3 -172.9(8) . .
C49 N15 N16 C51 -1.6(11) . .
C49 C50 C51 N16 -1.3(14) . .
C49 C50 C51 C52 -178.8(13) . .
C53 C54 C55 C56 176.8(13) . .
C54 N17 N18 Ce3 176.9(9) . .
C54 N17 N18 C56 -1.2(13) . .
C54 C55 C56 N18 -1.2(14) . .
C54 C55 C56 C57 -178.4(14) . .
C87 C85 C144 O5 33.6(13) . .
C144 O5 C2AA C87 -4.2(12) . .
C144 C85 C87 C2AA -35.0(13) . .
C175 O6 C1BA C142 -11.8(14) . .
O1S C2S C3S C4S 33.1(17) . .
C2S O1S C5S C4S 13.6(17) . .
C2S C3S C4S C5S -24.3(18) . .
C3S C4S C5S O1S 7.8(19) . .
C5S O1S C2S C3S -29.2(17) . .
O6S C7S C8S C9S 31(2) . .
C7S O6S C10S C9S 3(2) . .
C7S C8S C9S C10S -28(2) . .
C8S C9S C10S O6S 15(2) . .
C10S O6S C7S C8S -22(2) . .
O11S C12S C13S C14S -28.9(18) . .
C12S O11S C15S C14S 19.9(18) . .
C12S C13S C14S C15S 37.8(17) . .
C13S C14S C15S O11S -36.7(18) . .
C15S O11S C12S C13S 5.4(18) . .
C17S C17S C18S O16S 29(3) 3_655 .
C19S O16S C18S C17S -40(2) . .
C19S C17S C18S O16S -166(6) 3_655 .
C18S O16S C19S C17S -6(7) . 3_655
