#------------------------------------------------------------------------------
#$Date: 2017-03-04 07:24:33 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/57/4125794.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_4125794
loop_
_publ_author_name
'Solola, Lukman A.'
'Zabula, Alexander V.'
'Dorfner, Walter L.'
'Manor, Brian C.'
'Carroll, Patrick J.'
'Schelter, Eric J.'
_publ_section_title
;
 Cerium(IV) Imido Complexes: Structural, Computational, and Reactivity
 Studies.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2435
_journal_page_last               2442
_journal_paper_doi               10.1021/jacs.6b12369
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C49 H68 Ce Cs F6 N5 O7'
_chemical_formula_sum            'C49 H68 Ce Cs F6 N5 O7'
_chemical_formula_weight         1226.11
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.714(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1543(10)
_cell_length_b                   28.543(2)
_cell_length_c                   16.8906(14)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.37
_cell_volume                     5366.3(8)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            177706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         1.403
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         12339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0276P)²+8.4183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                9982
_reflns_number_total             12339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b12369_si_002.cif
_cod_data_source_block           Coumpound_2-CsDME
_cod_database_code               4125794
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
Ce1 Ce 0.71956(2) 0.12917(2) 0.73140(2) 0.01399(4) Uani 1 1 d .
O1 O 0.56526(17) 0.11500(6) 0.80671(12) 0.0192(4) Uani 1 1 d .
O2 O 0.90314(17) 0.14300(6) 0.78849(12) 0.0194(4) Uani 1 1 d .
O3 O 0.68014(17) 0.15321(6) 0.60440(11) 0.0163(4) Uani 1 1 d .
N1 N 0.6180(2) 0.07074(7) 0.82824(13) 0.0161(5) Uani 1 1 d .
N2 N 0.9507(2) 0.10937(8) 0.73573(14) 0.0163(5) Uani 1 1 d .
N3 N 0.6335(2) 0.10697(7) 0.58809(13) 0.0150(5) Uani 1 1 d .
N4 N 0.76627(19) 0.02278(7) 0.68990(13) 0.0135(4) Uani 1 1 d .
N5 N 0.6776(2) 0.19895(8) 0.76046(14) 0.0206(5) Uani 1 1 d .
C1 C 0.7226(2) -0.00900(9) 0.75161(16) 0.0163(5) Uani 1 1 d .
H1a H 0.7652 -0.0016 0.8033 0.022 Uiso 1 1 calc R
H1b H 0.7420 -0.0418 0.7381 0.022 Uiso 1 1 calc R
C2 C 0.5891(2) -0.00476(9) 0.75921(16) 0.0171(5) Uani 1 1 d .
C3 C 0.5118(3) -0.03937(10) 0.72693(18) 0.0237(6) Uani 1 1 d .
H3 H 0.5449 -0.0666 0.7044 0.032 Uiso 1 1 calc R
C4 C 0.3885(3) -0.03503(11) 0.7269(2) 0.0295(7) Uani 1 1 d .
H4 H 0.3377 -0.0592 0.7055 0.039 Uiso 1 1 calc R
C5 C 0.3396(3) 0.00491(12) 0.75838(19) 0.0295(7) Uani 1 1 d .
H5 H 0.2548 0.0086 0.7568 0.039 Uiso 1 1 calc R
C6 C 0.4137(3) 0.03947(11) 0.79209(18) 0.0238(6) Uani 1 1 d .
H6 H 0.3795 0.0667 0.8139 0.032 Uiso 1 1 calc R
C7 C 0.5387(2) 0.03448(9) 0.79411(16) 0.0173(6) Uani 1 1 d .
C8 C 0.6372(3) 0.06920(10) 0.91797(17) 0.0204(6) Uani 1 1 d .
C9 C 0.5203(3) 0.07625(12) 0.95887(19) 0.0308(7) Uani 1 1 d .
H9a H 0.4805 0.1049 0.9387 0.046 Uiso 1 1 calc GR
H9b H 0.5381 0.0791 1.0163 0.046 Uiso 1 1 calc GR
H9c H 0.4673 0.0493 0.9479 0.046 Uiso 1 1 calc GR
C10 C 0.7251(3) 0.10873(11) 0.94130(19) 0.0295(7) Uani 1 1 d .
H10a H 0.7974 0.1055 0.9117 0.044 Uiso 1 1 calc GR
H10b H 0.7474 0.1070 0.9983 0.044 Uiso 1 1 calc GR
H10c H 0.6871 0.1390 0.9289 0.044 Uiso 1 1 calc GR
C11 C 0.6938(3) 0.02244(10) 0.94358(18) 0.0254(6) Uani 1 1 d .
H11a H 0.6428 -0.0033 0.9227 0.038 Uiso 1 1 calc GR
H11b H 0.7013 0.0208 1.0016 0.038 Uiso 1 1 calc GR
H11c H 0.7735 0.0198 0.9228 0.038 Uiso 1 1 calc GR
C12 C 0.8968(2) 0.01375(9) 0.68467(16) 0.0166(5) Uani 1 1 d .
H12a H 0.9263 0.0329 0.6411 0.022 Uiso 1 1 calc R
H12b H 0.9082 -0.0196 0.6710 0.022 Uiso 1 1 calc R
C13 C 0.9718(2) 0.02462(9) 0.76017(16) 0.0173(6) Uani 1 1 d .
C14 C 1.0153(2) -0.01208(10) 0.80882(18) 0.0222(6) Uani 1 1 d .
H14 H 0.9993 -0.0435 0.7929 0.030 Uiso 1 1 calc R
C15 C 1.0808(3) -0.00370(11) 0.87937(18) 0.0271(7) Uani 1 1 d .
H15 H 1.1107 -0.0291 0.9111 0.036 Uiso 1 1 calc R
C16 C 1.1028(3) 0.04191(11) 0.90373(18) 0.0279(7) Uani 1 1 d .
H16 H 1.1472 0.0478 0.9526 0.037 Uiso 1 1 calc R
C17 C 1.0604(3) 0.07895(11) 0.85701(18) 0.0244(6) Uani 1 1 d .
H17 H 1.0743 0.1102 0.8746 0.032 Uiso 1 1 calc R
C18 C 0.9971(2) 0.07073(9) 0.78404(16) 0.0168(5) Uani 1 1 d .
C19 C 1.0425(2) 0.13344(10) 0.68664(17) 0.0196(6) Uani 1 1 d .
C20 C 1.1484(3) 0.15353(11) 0.7383(2) 0.0285(7) Uani 1 1 d .
H20a H 1.1180 0.1733 0.7799 0.043 Uiso 1 1 calc GR
H20b H 1.1992 0.1723 0.7052 0.043 Uiso 1 1 calc GR
H20c H 1.1958 0.1278 0.7626 0.043 Uiso 1 1 calc GR
C21 C 0.9773(3) 0.17308(11) 0.6416(2) 0.0296(7) Uani 1 1 d .
H21a H 0.9084 0.1604 0.6096 0.044 Uiso 1 1 calc GR
H21b H 1.0323 0.1884 0.6069 0.044 Uiso 1 1 calc GR
H21c H 0.9491 0.1960 0.6795 0.044 Uiso 1 1 calc GR
C22 C 1.0879(3) 0.09841(11) 0.62695(19) 0.0268(7) Uani 1 1 d .
H22a H 1.1247 0.0716 0.6554 0.040 Uiso 1 1 calc GR
H22b H 1.1477 0.1136 0.5956 0.040 Uiso 1 1 calc GR
H22c H 1.0204 0.0876 0.5916 0.040 Uiso 1 1 calc GR
C23 C 0.7050(2) 0.00943(9) 0.61278(16) 0.0157(5) Uani 1 1 d .
H23a H 0.6172 0.0132 0.6161 0.021 Uiso 1 1 calc R
H23b H 0.7210 -0.0241 0.6026 0.021 Uiso 1 1 calc R
C24 C 0.7441(2) 0.03792(9) 0.54419(16) 0.0161(5) Uani 1 1 d .
C25 C 0.8188(2) 0.01721(10) 0.49012(17) 0.0203(6) Uani 1 1 d .
H25 H 0.8405 -0.0148 0.4962 0.027 Uiso 1 1 calc R
C26 C 0.8610(3) 0.04274(11) 0.42815(18) 0.0231(6) Uani 1 1 d .
H26 H 0.9092 0.0280 0.3911 0.031 Uiso 1 1 calc R
C27 C 0.8330(3) 0.08972(10) 0.42012(17) 0.0225(6) Uani 1 1 d .
H27 H 0.8645 0.1076 0.3787 0.030 Uiso 1 1 calc R
C28 C 0.7590(2) 0.11077(10) 0.47255(17) 0.0193(6) Uani 1 1 d .
H28 H 0.7403 0.1431 0.4670 0.026 Uiso 1 1 calc R
C29 C 0.7117(2) 0.08506(9) 0.53341(16) 0.0150(5) Uani 1 1 d .
C30 C 0.5033(2) 0.11153(9) 0.55726(17) 0.0179(6) Uani 1 1 d .
C31 C 0.4902(3) 0.13954(10) 0.48020(18) 0.0258(7) Uani 1 1 d .
H31a H 0.5312 0.1697 0.4876 0.039 Uiso 1 1 calc GR
H31b H 0.4048 0.1449 0.4656 0.039 Uiso 1 1 calc GR
H31c H 0.5261 0.1220 0.4379 0.039 Uiso 1 1 calc GR
C32 C 0.4357(3) 0.13569(10) 0.62178(18) 0.0219(6) Uani 1 1 d .
H32a H 0.4487 0.1184 0.6717 0.033 Uiso 1 1 calc GR
H32b H 0.3496 0.1364 0.6059 0.033 Uiso 1 1 calc GR
H32c H 0.4654 0.1678 0.6291 0.033 Uiso 1 1 calc GR
C33 C 0.4496(3) 0.06273(10) 0.5431(2) 0.0250(7) Uani 1 1 d .
H33a H 0.4976 0.0455 0.5062 0.038 Uiso 1 1 calc GR
H33b H 0.3669 0.0656 0.5204 0.038 Uiso 1 1 calc GR
H33c H 0.4500 0.0458 0.5935 0.038 Uiso 1 1 calc GR
C34 C 0.6230(3) 0.23072(9) 0.80446(16) 0.0189(6) Uani 1 1 d .
C35 C 0.5239(3) 0.21832(10) 0.84981(17) 0.0205(6) Uani 1 1 d .
H35 H 0.4939 0.1872 0.8470 0.027 Uiso 1 1 calc R
C36 C 0.4709(3) 0.25047(9) 0.89752(17) 0.0198(6) Uani 1 1 d .
C37 C 0.5104(3) 0.29724(9) 0.90421(17) 0.0196(6) Uani 1 1 d .
H37 H 0.4747 0.3189 0.9384 0.026 Uiso 1 1 calc R
C38 C 0.6042(3) 0.31031(9) 0.85841(16) 0.0179(6) Uani 1 1 d .
C39 C 0.6591(3) 0.27879(9) 0.80996(16) 0.0185(6) Uani 1 1 d .
H39 H 0.7224 0.2894 0.7795 0.025 Uiso 1 1 calc R
C40 C 0.3680(3) 0.23589(11) 0.9438(2) 0.0287(7) Uani 1 1 d .
C41 C 0.6429(3) 0.36021(10) 0.85949(17) 0.0218(6) Uani 1 1 d .
F1 F 0.2700(2) 0.26254(8) 0.92852(17) 0.0634(8) Uani 1 1 d .
F2 F 0.3905(2) 0.23996(11) 1.02158(14) 0.0734(9) Uani 1 1 d .
F3 F 0.3315(2) 0.19257(7) 0.93166(16) 0.0612(7) Uani 1 1 d .
F4 F 0.57129(16) 0.38684(6) 0.80912(11) 0.0307(4) Uani 1 1 d .
F5 F 0.6387(2) 0.38062(6) 0.93075(11) 0.0377(5) Uani 1 1 d .
F6 F 0.75472(16) 0.36670(6) 0.83675(11) 0.0302(4) Uani 1 1 d .
Cs1 Cs 0.63180(2) 0.25465(2) 0.60448(2) 0.02113(5) Uani 1 1 d .
O4 O 0.3534(2) 0.26761(10) 0.63669(15) 0.0450(7) Uani 1 1 d .
O5 O 0.4154(2) 0.27107(9) 0.48076(14) 0.0403(6) Uani 1 1 d .
C42 C 0.3230(4) 0.28783(17) 0.7094(2) 0.0507(11) Uani 1 1 d .
H42a H 0.3087 0.3215 0.7019 0.076 Uiso 1 1 calc GR
H42b H 0.3891 0.2831 0.7497 0.076 Uiso 1 1 calc GR
H42c H 0.2501 0.2729 0.7268 0.076 Uiso 1 1 calc GR
C43 C 0.2669(3) 0.27650(14) 0.5752(2) 0.0389(8) Uani 1 1 d .
H43a H 0.2568 0.3108 0.5686 0.052 Uiso 1 1 calc R
H43b H 0.1889 0.2633 0.5890 0.052 Uiso 1 1 calc R
C44 C 0.3010(3) 0.25589(12) 0.5000(2) 0.0341(8) Uani 1 1 d .
H44a H 0.3008 0.2213 0.5044 0.045 Uiso 1 1 calc R
H44b H 0.2410 0.2649 0.4569 0.045 Uiso 1 1 calc R
C45 C 0.4395(3) 0.26375(13) 0.4000(2) 0.0377(8) Uani 1 1 d .
H45a H 0.4304 0.2304 0.3870 0.057 Uiso 1 1 calc GR
H45b H 0.5218 0.2737 0.3915 0.057 Uiso 1 1 calc GR
H45c H 0.3828 0.2821 0.3657 0.057 Uiso 1 1 calc GR
O6 O 0.8353(2) 0.32887(8) 0.66556(14) 0.0348(5) Uani 1 1 d .
O7 O 0.6379(2) 0.36086(7) 0.56197(14) 0.0342(5) Uani 1 1 d .
C46 C 0.9535(4) 0.31413(16) 0.6888(3) 0.0566(12) Uani 1 1 d .
H46a H 0.9992 0.3102 0.6417 0.085 Uiso 1 1 calc GR
H46b H 0.9504 0.2842 0.7172 0.085 Uiso 1 1 calc GR
H46c H 0.9927 0.3378 0.7238 0.085 Uiso 1 1 calc GR
C47 C 0.8330(4) 0.37217(12) 0.6243(2) 0.0401(9) Uani 1 1 d .
H47a H 0.8643 0.3679 0.5713 0.053 Uiso 1 1 calc R
H47b H 0.8846 0.3953 0.6541 0.053 Uiso 1 1 calc R
C48 C 0.7071(3) 0.38976(11) 0.6157(2) 0.0360(8) Uani 1 1 d .
H48a H 0.6719 0.3896 0.6680 0.048 Uiso 1 1 calc R
H48b H 0.7064 0.4224 0.5957 0.048 Uiso 1 1 calc R
C49 C 0.5154(3) 0.37407(12) 0.5561(2) 0.0437(9) Uani 1 1 d .
H49a H 0.4823 0.3713 0.6083 0.066 Uiso 1 1 calc GR
H49b H 0.4707 0.3535 0.5183 0.066 Uiso 1 1 calc GR
H49c H 0.5082 0.4066 0.5377 0.066 Uiso 1 1 calc GR
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 O3 118.83(7) . .
O1 Ce1 N1 32.77(6) . .
O1 Ce1 N2 136.97(7) . .
O1 Ce1 N3 103.39(7) . .
O2 Ce1 O1 120.08(7) . .
O2 Ce1 O3 118.00(7) . .
O2 Ce1 N1 105.16(7) . .
O2 Ce1 N2 32.97(7) . .
O2 Ce1 N3 135.15(7) . .
O3 Ce1 N1 135.38(7) . .
O3 Ce1 N2 102.74(7) . .
O3 Ce1 N3 33.21(6) . .
N2 Ce1 N1 107.79(7) . .
N3 Ce1 N1 105.83(7) . .
N3 Ce1 N2 105.81(7) . .
N5 Ce1 O1 81.29(8) . .
N5 Ce1 O2 86.78(8) . .
N5 Ce1 O3 84.39(8) . .
N5 Ce1 N1 109.95(8) . .
N5 Ce1 N2 115.28(8) . .
N5 Ce1 N3 111.66(8) . .
N1 O1 Ce1 89.18(13) . .
N2 O2 Ce1 88.82(13) . .
Ce1 O3 Cs1 108.73(7) . .
N3 O3 Ce1 87.09(12) . .
N3 O3 Cs1 146.94(14) . .
O1 N1 Ce1 58.05(11) . .
O1 N1 C7 107.3(2) . .
O1 N1 C8 107.97(19) . .
C7 N1 Ce1 118.52(16) . .
C7 N1 C8 114.7(2) . .
C8 N1 Ce1 126.72(16) . .
O2 N2 Ce1 58.22(11) . .
O2 N2 C18 107.0(2) . .
O2 N2 C19 108.97(19) . .
C18 N2 Ce1 119.50(16) . .
C18 N2 C19 115.0(2) . .
C19 N2 Ce1 125.39(16) . .
O3 N3 Ce1 59.71(10) . .
O3 N3 C29 107.02(19) . .
O3 N3 C30 108.26(18) . .
C29 N3 Ce1 119.49(16) . .
C29 N3 C30 114.8(2) . .
C30 N3 Ce1 125.53(16) . .
C12 N4 C1 107.6(2) . .
C23 N4 C1 107.8(2) . .
C23 N4 C12 107.5(2) . .
Ce1 N5 Cs1 108.30(9) . .
C34 N5 Ce1 151.7(2) . .
C34 N5 Cs1 93.93(16) . .
N4 C1 C2 112.4(2) . .
C3 C2 C1 119.9(3) . .
C3 C2 C7 118.3(3) . .
C7 C2 C1 121.7(2) . .
C4 C3 C2 121.7(3) . .
C3 C4 C5 119.4(3) . .
C4 C5 C6 120.3(3) . .
C5 C6 C7 120.3(3) . .
C2 C7 N1 119.0(2) . .
C6 C7 N1 121.0(2) . .
C6 C7 C2 119.9(3) . .
N1 C8 C9 112.2(2) . .
N1 C8 C10 106.4(2) . .
N1 C8 C11 109.7(2) . .
C9 C8 C10 109.8(3) . .
C11 C8 C9 109.6(2) . .
C11 C8 C10 109.0(3) . .
N4 C12 C13 113.9(2) . .
C14 C13 C12 119.6(2) . .
C14 C13 C18 118.6(3) . .
C18 C13 C12 121.8(2) . .
C15 C14 C13 121.5(3) . .
C14 C15 C16 119.7(3) . .
C15 C16 C17 120.1(3) . .
C16 C17 C18 120.6(3) . .
C13 C18 N2 119.7(2) . .
C17 C18 N2 120.7(2) . .
C17 C18 C13 119.5(3) . .
N2 C19 C20 112.3(2) . .
N2 C19 C22 109.1(2) . .
C21 C19 N2 106.9(2) . .
C21 C19 C20 109.4(2) . .
C21 C19 C22 109.0(3) . .
C22 C19 C20 110.1(2) . .
N4 C23 C24 113.5(2) . .
C25 C24 C23 119.1(2) . .
C29 C24 C23 122.3(2) . .
C29 C24 C25 118.6(3) . .
C26 C25 C24 121.0(3) . .
C27 C26 C25 120.0(3) . .
C26 C27 C28 119.9(3) . .
C27 C28 C29 120.8(3) . .
C24 C29 N3 119.4(2) . .
C28 C29 N3 120.9(2) . .
C28 C29 C24 119.6(2) . .
N3 C30 C31 112.0(2) . .
N3 C30 C32 107.4(2) . .
N3 C30 C33 109.4(2) . .
C31 C30 C32 110.3(2) . .
C31 C30 C33 109.2(2) . .
C33 C30 C32 108.5(2) . .
N5 C34 C35 121.6(3) . .
N5 C34 C39 123.2(3) . .
C35 C34 C39 115.2(2) . .
C36 C35 C34 121.6(3) . .
C35 C36 C37 122.2(3) . .
C35 C36 C40 119.7(3) . .
C37 C36 C40 118.1(3) . .
C38 C37 C36 116.9(3) . .
C37 C38 C41 118.5(2) . .
C39 C38 C37 122.1(3) . .
C39 C38 C41 119.3(3) . .
C38 C39 C34 121.9(3) . .
C36 C40 Cs1 157.11(19) . 4_566
F1 C40 C36 112.7(3) . .
F1 C40 Cs1 61.17(16) . 4_566
F2 C40 C36 113.1(3) . .
F2 C40 F1 103.9(3) . .
F2 C40 Cs1 53.12(16) . 4_566
F3 C40 C36 115.0(3) . .
F3 C40 F1 105.3(3) . .
F3 C40 F2 105.9(3) . .
F3 C40 Cs1 87.54(17) . 4_566
F4 C41 C38 111.7(2) . .
F5 C41 C38 113.6(2) . .
F5 C41 F4 105.4(2) . .
F5 C41 F6 106.5(2) . .
F6 C41 C38 113.8(2) . .
F6 C41 F4 105.2(2) . .
C40 F1 Cs1 99.02(18) . 4_566
C40 F2 Cs1 108.1(2) . 4_566
O3 Cs1 N5 58.30(6) . .
O3 Cs1 F1 76.65(6) . 4_665
O3 Cs1 F2 83.12(7) . 4_665
O3 Cs1 O4 107.01(6) . .
O3 Cs1 O5 106.30(6) . .
O3 Cs1 O6 121.39(6) . .
O3 Cs1 O7 161.67(6) . .
N5 Cs1 F1 126.80(6) . 4_665
N5 Cs1 F2 106.59(6) . 4_665
N5 Cs1 O4 91.33(6) . .
N5 Cs1 O5 136.48(7) . .
N5 Cs1 O6 89.49(6) . .
N5 Cs1 O7 133.76(6) . .
F2 Cs1 F1 36.10(6) 4_665 4_665
O4 Cs1 F1 130.54(6) . 4_665
O4 Cs1 F2 162.08(6) . 4_665
O4 Cs1 O6 122.61(7) . .
O5 Cs1 F1 79.35(7) . 4_665
O5 Cs1 F2 111.66(6) . 4_665
O5 Cs1 O4 51.81(6) . .
O5 Cs1 O6 127.79(6) . .
O6 Cs1 F1 91.39(6) . 4_665
O6 Cs1 F2 59.14(7) . 4_665
O7 Cs1 F1 85.57(6) . 4_665
O7 Cs1 F2 79.84(7) . 4_665
O7 Cs1 O4 87.87(7) . .
O7 Cs1 O5 74.19(6) . .
O7 Cs1 O6 53.80(6) . .
C42 O4 Cs1 118.8(2) . .
C43 O4 Cs1 121.7(2) . .
C43 O4 C42 112.2(3) . .
C44 O5 Cs1 118.24(19) . .
C44 O5 C45 114.0(3) . .
C45 O5 Cs1 115.7(2) . .
O4 C43 C44 111.4(3) . .
O5 C44 C43 111.4(3) . .
C46 O6 Cs1 121.1(2) . .
C46 O6 C47 112.5(3) . .
C47 O6 Cs1 115.16(19) . .
C48 O7 Cs1 115.96(19) . .
C49 O7 Cs1 103.87(18) . .
C49 O7 C48 111.9(3) . .
O6 C47 C48 109.2(3) . .
O7 C48 C47 109.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.2421(19) .
Ce1 O2 2.2412(19) .
Ce1 O3 2.2680(19) .
Ce1 N1 2.642(2) .
Ce1 N2 2.636(2) .
Ce1 N3 2.623(2) .
Ce1 N5 2.111(2) .
O1 N1 1.430(3) .
O2 N2 1.435(3) .
O3 N3 1.438(3) .
O3 Cs1 2.9453(17) .
N1 C7 1.456(3) .
N1 C8 1.518(4) .
N2 C18 1.448(3) .
N2 C19 1.522(3) .
N3 C29 1.452(3) .
N3 C30 1.517(3) .
N4 C1 1.487(3) .
N4 C12 1.487(3) .
N4 C23 1.481(3) .
N5 C34 1.343(4) .
N5 Cs1 3.091(2) .
C1 C2 1.507(4) .
C2 C3 1.399(4) .
C2 C7 1.401(4) .
C3 C4 1.380(4) .
C4 C5 1.385(5) .
C5 C6 1.386(4) .
C6 C7 1.400(4) .
C8 C9 1.528(4) .
C8 C10 1.530(4) .
C8 C11 1.527(4) .
C12 C13 1.511(4) .
C13 C14 1.399(4) .
C13 C18 1.400(4) .
C14 C15 1.378(4) .
C15 C16 1.382(4) .
C16 C17 1.384(4) .
C17 C18 1.400(4) .
C19 C20 1.533(4) .
C19 C21 1.522(4) .
C19 C22 1.529(4) .
C23 C24 1.503(4) .
C24 C25 1.405(4) .
C24 C29 1.402(4) .
C25 C26 1.383(4) .
C26 C27 1.382(4) .
C27 C28 1.386(4) .
C28 C29 1.395(4) .
C30 C31 1.526(4) .
C30 C32 1.529(4) .
C30 C33 1.529(4) .
C34 C35 1.430(4) .
C34 C39 1.431(4) .
C35 C36 1.380(4) .
C36 C37 1.408(4) .
C36 C40 1.489(4) .
C37 C38 1.392(4) .
C38 C39 1.385(4) .
C38 C41 1.488(4) .
C40 F1 1.342(4) .
C40 F2 1.327(4) .
C40 F3 1.313(4) .
C40 Cs1 3.912(3) 4_566
C41 F4 1.361(3) .
C41 F5 1.341(3) .
C41 F6 1.342(3) .
F1 Cs1 3.471(2) 4_566
F2 Cs1 3.292(3) 4_566
Cs1 F1 3.471(2) 4_665
Cs1 F2 3.292(3) 4_665
Cs1 O4 3.209(3) .
Cs1 O5 3.124(2) .
Cs1 O6 3.225(2) .
Cs1 O7 3.117(2) .
O4 C42 1.418(4) .
O4 C43 1.395(4) .
O5 C44 1.406(4) .
O5 C45 1.423(4) .
C43 C44 1.472(5) .
O6 C46 1.415(5) .
O6 C47 1.418(4) .
O7 C48 1.417(4) .
O7 C49 1.415(4) .
C47 C48 1.489(5) .
