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#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126096.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_7126096
loop_
_publ_author_name
'Lapsheva, Ekaterina N.'
'Cheisson, Thibault'
'Álvarez Lamsfus, Carlos'
'Carroll, Patrick J.'
'Gau, Michael R.'
'Maron, Laurent'
'Schelter, Eric J.'
_publ_section_title
;
 Reactivity of Ce(iv) imido compounds with heteroallenes.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4781
_journal_page_last               4784
_journal_paper_doi               10.1039/c9cc10052k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C58 H71 Ce F12 K N6 O8'
_chemical_formula_sum            'C58 H71 Ce F12 K N6 O8'
_chemical_formula_weight         1387.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0707(10)
_cell_length_b                   15.4308(6)
_cell_length_c                   16.9537(6)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.541
_cell_measurement_theta_min      2.920
_cell_volume                     6307.1(4)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_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  0.0681
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            203202
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.920
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.909
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         14515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0058P)²+18.7323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                12166
_reflns_number_total             14515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc10052k2.cif
_cod_data_source_block           40281
_cod_depositor_comments
'Adding full bibliography for 7126096--7126098.cif.'
_cod_database_code               7126096
_shelx_shelxl_version_number     2017/1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.78629(2) 0.44568(2) 0.60515(2) 0.01177(4) Uani 1 1 d . . . . .
K1 K 0.66158(3) 0.42869(4) 0.38472(4) 0.02093(14) Uani 1 1 d . . . . .
F1 F 0.97537(7) 0.25804(14) 0.48509(11) 0.0328(5) Uani 1 1 d . . . . .
F2 F 1.01142(7) 0.27208(13) 0.61423(11) 0.0282(4) Uani 1 1 d . . . . .
F3 F 1.01474(7) 0.14973(12) 0.55634(13) 0.0334(5) Uani 1 1 d . . . . .
F4 F 0.86864(9) 0.03645(14) 0.75295(11) 0.0389(5) Uani 1 1 d . . . . .
F5 F 0.90297(9) -0.04202(14) 0.67395(16) 0.0474(6) Uani 1 1 d . . . . .
F6 F 0.81529(7) -0.01789(12) 0.64355(11) 0.0282(4) Uani 1 1 d . . . . .
F7 F 0.58217(8) -0.06925(12) 0.49617(12) 0.0344(5) Uani 1 1 d . . . . .
F8 F 0.60121(8) -0.04912(13) 0.38186(12) 0.0322(4) Uani 1 1 d . . . . .
F9 F 0.51872(8) -0.02384(13) 0.39340(14) 0.0421(5) Uani 1 1 d . . . . .
F10 F 0.53880(9) 0.35722(14) 0.52128(18) 0.0532(7) Uani 1 1 d . . . . .
F11 F 0.50642(10) 0.25276(17) 0.57881(15) 0.0547(7) Uani 1 1 d . . . . .
F12 F 0.47598(9) 0.27477(16) 0.45097(16) 0.0522(6) Uani 1 1 d . . . . .
O1 O 0.75174(8) 0.50107(12) 0.48087(12) 0.0167(4) Uani 1 1 d . . . . .
O2 O 0.73755(8) 0.41388(12) 0.68955(12) 0.0168(4) Uani 1 1 d . . . . .
O3 O 0.86923(8) 0.39304(12) 0.64505(11) 0.0145(4) Uani 1 1 d . . . . .
O4 O 0.70941(8) 0.35520(13) 0.52576(12) 0.0168(4) Uani 1 1 d . . . . .
O5 O 0.57308(10) 0.31718(16) 0.32119(14) 0.0363(6) Uani 1 1 d . . . . .
O6 O 0.55869(10) 0.49682(18) 0.33439(17) 0.0415(6) Uani 1 1 d . . . . .
O7 O 0.66165(10) 0.51974(18) 0.23931(14) 0.0386(6) Uani 1 1 d . . . . .
O8 O 0.70112(11) 0.34741(18) 0.27571(16) 0.0413(6) Uani 1 1 d . . . . .
N1 N 0.79134(9) 0.57003(15) 0.50255(14) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.72663(9) 0.50388(15) 0.69974(14) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.88454(9) 0.45134(14) 0.71290(13) 0.0121(4) Uani 1 1 d . . . . .
N4 N 0.82661(9) 0.63748(15) 0.69323(14) 0.0138(5) Uani 1 1 d . . . . .
N5 N 0.79296(9) 0.30003(15) 0.54896(14) 0.0162(5) Uani 1 1 d . . . . .
N6 N 0.71695(9) 0.20384(15) 0.51138(14) 0.0166(5) Uani 1 1 d . . . . .
C1 C 0.83026(11) 0.70273(18) 0.63108(17) 0.0170(6) Uani 1 1 d . . . . .
H1a H 0.860848 0.686480 0.607457 0.020 Uiso 1 1 calc R . . . .
H1b H 0.839636 0.759562 0.658478 0.020 Uiso 1 1 calc R . . . .
C2 C 0.77756(12) 0.71215(19) 0.56223(18) 0.0186(6) Uani 1 1 d . . . . .
C3 C 0.74489(13) 0.7859(2) 0.5609(2) 0.0242(7) Uani 1 1 d . . . . .
H3 H 0.756461 0.828028 0.603044 0.029 Uiso 1 1 calc R . . . .
C4 C 0.69619(14) 0.7990(2) 0.4998(2) 0.0306(8) Uani 1 1 d . . . . .
H4 H 0.674961 0.850139 0.499304 0.037 Uiso 1 1 calc R . . . .
C5 C 0.67874(13) 0.7369(2) 0.4395(2) 0.0297(7) Uani 1 1 d . . . . .
H5 H 0.645193 0.745139 0.397416 0.036 Uiso 1 1 calc R . . . .
C6 C 0.70998(12) 0.6627(2) 0.44003(19) 0.0236(6) Uani 1 1 d . . . . .
H6 H 0.697417 0.620126 0.398629 0.028 Uiso 1 1 calc R . . . .
C7 C 0.75979(11) 0.64979(19) 0.50086(17) 0.0173(6) Uani 1 1 d . . . . .
C8 C 0.82793(11) 0.56793(19) 0.44365(17) 0.0178(6) Uani 1 1 d . . . . .
C9 C 0.87455(12) 0.6339(2) 0.47205(19) 0.0223(6) Uani 1 1 d . . . . .
H9a H 0.858639 0.691549 0.474214 0.033 Uiso 1 1 calc GR . . . .
H9b H 0.897352 0.634557 0.433449 0.033 Uiso 1 1 calc GR . . . .
H9c H 0.897618 0.617923 0.526728 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.85296(13) 0.4774(2) 0.44876(18) 0.0212(6) Uani 1 1 d . . . . .
H10a H 0.872967 0.464523 0.505807 0.032 Uiso 1 1 calc GR . . . .
H10b H 0.878710 0.474691 0.414552 0.032 Uiso 1 1 calc GR . . . .
H10c H 0.823283 0.434793 0.429206 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.79486(13) 0.5880(2) 0.35541(18) 0.0239(6) Uani 1 1 d . . . . .
H11a H 0.762995 0.548748 0.339017 0.036 Uiso 1 1 calc GR . . . .
H11b H 0.818669 0.579993 0.318783 0.036 Uiso 1 1 calc GR . . . .
H11c H 0.781747 0.648064 0.351919 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.78540(12) 0.66781(18) 0.73513(17) 0.0172(6) Uani 1 1 d . . . . .
H12a H 0.748870 0.673975 0.694248 0.021 Uiso 1 1 calc R . . . .
H12b H 0.796614 0.725635 0.759335 0.021 Uiso 1 1 calc R . . . .
C13 C 0.77990(11) 0.60670(18) 0.80173(17) 0.0163(6) Uani 1 1 d . . . . .
C14 C 0.80394(13) 0.6282(2) 0.88410(18) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.821277 0.683125 0.897106 0.028 Uiso 1 1 calc R . . . .
C15 C 0.80309(13) 0.5716(2) 0.94699(18) 0.0258(7) Uani 1 1 d . . . . .
H15 H 0.819999 0.587487 1.002346 0.031 Uiso 1 1 calc R . . . .
C16 C 0.77755(13) 0.4917(2) 0.92907(19) 0.0245(7) Uani 1 1 d . . . . .
H16 H 0.777104 0.452365 0.972028 0.029 Uiso 1 1 calc R . . . .
C17 C 0.75263(12) 0.4692(2) 0.84814(18) 0.0203(6) Uani 1 1 d . . . . .
H17 H 0.735103 0.414369 0.835803 0.024 Uiso 1 1 calc R . . . .
C18 C 0.75307(11) 0.52649(19) 0.78472(17) 0.0168(6) Uani 1 1 d . . . . .
C19 C 0.66373(11) 0.5177(2) 0.67379(18) 0.0197(6) Uani 1 1 d . . . . .
C20 C 0.64961(13) 0.6067(2) 0.7025(2) 0.0318(8) Uani 1 1 d . . . . .
H20a H 0.663957 0.610639 0.762273 0.048 Uiso 1 1 calc GR . . . .
H20b H 0.609265 0.614391 0.686704 0.048 Uiso 1 1 calc GR . . . .
H20c H 0.666573 0.652043 0.676869 0.048 Uiso 1 1 calc GR . . . .
C21 C 0.63426(12) 0.4474(2) 0.7091(2) 0.0282(7) Uani 1 1 d . . . . .
H21a H 0.645858 0.390268 0.694702 0.042 Uiso 1 1 calc GR . . . .
H21b H 0.594057 0.453586 0.686444 0.042 Uiso 1 1 calc GR . . . .
H21c H 0.643939 0.453125 0.768955 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.64513(12) 0.5146(2) 0.58039(19) 0.0253(7) Uani 1 1 d . . . . .
H22a H 0.664260 0.560031 0.558239 0.038 Uiso 1 1 calc GR . . . .
H22b H 0.604979 0.524053 0.561237 0.038 Uiso 1 1 calc GR . . . .
H22c H 0.654185 0.457851 0.561619 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.88175(11) 0.63402(18) 0.75437(17) 0.0168(6) Uani 1 1 d . . . . .
H23a H 0.879216 0.597704 0.801348 0.020 Uiso 1 1 calc R . . . .
H23b H 0.892656 0.693190 0.775201 0.020 Uiso 1 1 calc R . . . .
C24 C 0.92554(11) 0.59752(18) 0.71842(16) 0.0147(5) Uani 1 1 d . . . . .
C25 C 0.96637(11) 0.65201(19) 0.70371(18) 0.0189(6) Uani 1 1 d . . . . .
H25 H 0.967505 0.711080 0.719885 0.023 Uiso 1 1 calc R . . . .
C26 C 1.00522(12) 0.6214(2) 0.66595(19) 0.0225(6) Uani 1 1 d . . . . .
H26 H 1.033448 0.658814 0.658119 0.027 Uiso 1 1 calc R . . . .
C27 C 1.00267(11) 0.5362(2) 0.63972(18) 0.0215(6) Uani 1 1 d . . . . .
H27 H 1.028066 0.515658 0.611464 0.026 Uiso 1 1 calc R . . . .
C28 C 0.96309(11) 0.48079(19) 0.65468(17) 0.0173(6) Uani 1 1 d . . . . .
H28 H 0.961502 0.422269 0.636772 0.021 Uiso 1 1 calc R . . . .
C29 C 0.92542(11) 0.51056(18) 0.69603(16) 0.0136(5) Uani 1 1 d . . . . .
C30 C 0.90632(11) 0.39698(18) 0.79007(17) 0.0161(6) Uani 1 1 d . . . . .
C31 C 0.91775(13) 0.4560(2) 0.86544(17) 0.0222(6) Uani 1 1 d . . . . .
H31a H 0.944599 0.500738 0.861242 0.033 Uiso 1 1 calc GR . . . .
H31b H 0.932859 0.421538 0.915090 0.033 Uiso 1 1 calc GR . . . .
H31c H 0.883103 0.483616 0.868232 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.95940(12) 0.3488(2) 0.78910(19) 0.0216(6) Uani 1 1 d . . . . .
H32a H 0.952600 0.313554 0.739224 0.032 Uiso 1 1 calc GR . . . .
H32b H 0.970720 0.311103 0.837356 0.032 Uiso 1 1 calc GR . . . .
H32c H 0.988904 0.390762 0.790099 0.032 Uiso 1 1 calc GR . . . .
C33 C 0.86169(12) 0.33187(19) 0.79411(18) 0.0210(6) Uani 1 1 d . . . . .
H33a H 0.826547 0.362271 0.788659 0.032 Uiso 1 1 calc GR . . . .
H33b H 0.872585 0.301482 0.846870 0.032 Uiso 1 1 calc GR . . . .
H33c H 0.857165 0.289844 0.749416 0.032 Uiso 1 1 calc GR . . . .
C34 C 0.73750(11) 0.28330(18) 0.52831(16) 0.0148(5) Uani 1 1 d . . . . .
C35 C 0.83335(11) 0.23541(18) 0.56684(16) 0.0139(5) Uani 1 1 d . . . . .
C36 C 0.88388(11) 0.25176(18) 0.54959(16) 0.0145(5) Uani 1 1 d . . . . .
H36 H 0.888405 0.303820 0.522209 0.017 Uiso 1 1 calc R . . . .
C37 C 0.92747(11) 0.19336(18) 0.57172(16) 0.0150(5) Uani 1 1 d . . . . .
C38 C 0.92294(11) 0.11595(19) 0.61149(17) 0.0171(6) Uani 1 1 d . . . . .
H38 H 0.952975 0.076243 0.626821 0.021 Uiso 1 1 calc R . . . .
C39 C 0.87245(12) 0.09930(18) 0.62781(17) 0.0171(6) Uani 1 1 d . . . . .
C40 C 0.82869(11) 0.15760(19) 0.60651(16) 0.0168(6) Uani 1 1 d . . . . .
H40 H 0.794956 0.144345 0.619134 0.020 Uiso 1 1 calc R . . . .
C41 C 0.98185(11) 0.21760(19) 0.55671(17) 0.0176(6) Uani 1 1 d . . . . .
C42 C 0.86550(12) 0.0194(2) 0.67348(19) 0.0237(6) Uani 1 1 d . . . . .
C43 C 0.66110(11) 0.18638(18) 0.49826(17) 0.0166(6) Uani 1 1 d . . . . .
C44 C 0.64358(11) 0.10238(19) 0.46950(17) 0.0177(6) Uani 1 1 d . . . . .
H44 H 0.669943 0.062800 0.459292 0.021 Uiso 1 1 calc R . . . .
C45 C 0.58868(12) 0.07607(19) 0.45572(17) 0.0192(6) Uani 1 1 d . . . . .
C46 C 0.54870(12) 0.1318(2) 0.46888(18) 0.0207(6) Uani 1 1 d . . . . .
H46 H 0.511132 0.114074 0.458695 0.025 Uiso 1 1 calc R . . . .
C47 C 0.56542(12) 0.2143(2) 0.49743(19) 0.0215(6) Uani 1 1 d . . . . .
C48 C 0.62007(12) 0.24130(19) 0.51365(18) 0.0185(6) Uani 1 1 d . . . . .
H48 H 0.630050 0.297576 0.535435 0.022 Uiso 1 1 calc R . . . .
C49 C 0.57289(12) -0.0152(2) 0.4310(2) 0.0245(7) Uani 1 1 d . . . . .
C50 C 0.52243(13) 0.2746(2) 0.5125(2) 0.0297(7) Uani 1 1 d . . . . .
C51 C 0.53037(15) 0.3619(3) 0.2661(2) 0.0424(10) Uani 1 1 d . . . . .
H51a H 0.498245 0.322906 0.245246 0.051 Uiso 1 1 calc R . . . .
H51b H 0.543097 0.382074 0.218894 0.051 Uiso 1 1 calc R . . . .
C52 C 0.51332(14) 0.4383(3) 0.3086(2) 0.0409(9) Uani 1 1 d . . . . .
H52a H 0.481532 0.468163 0.270590 0.049 Uiso 1 1 calc R . . . .
H52b H 0.501562 0.418287 0.356682 0.049 Uiso 1 1 calc R . . . .
C53 C 0.58682(18) 0.2398(3) 0.2866(2) 0.0456(10) Uani 1 1 d . . . . .
H53a H 0.599879 0.253790 0.238612 0.068 Uiso 1 1 calc GR . . . .
H53b H 0.553945 0.202654 0.269752 0.068 Uiso 1 1 calc GR . . . .
H53c H 0.616166 0.209359 0.327307 0.068 Uiso 1 1 calc GR . . . .
C54 C 0.54346(17) 0.5719(3) 0.3706(3) 0.0536(12) Uani 1 1 d . . . . .
H54a H 0.528869 0.555192 0.416437 0.080 Uiso 1 1 calc GR . . . .
H54b H 0.514897 0.603543 0.329659 0.080 Uiso 1 1 calc GR . . . .
H54c H 0.576057 0.609057 0.390814 0.080 Uiso 1 1 calc GR . . . .
C55 C 0.66436(18) 0.4604(3) 0.1768(2) 0.0518(12) Uani 1 1 d . . . . .
H55a H 0.671269 0.492284 0.129937 0.062 Uiso 1 1 calc R . . . .
H55b H 0.628447 0.429783 0.157208 0.062 Uiso 1 1 calc R . . . .
C56 C 0.70980(16) 0.3957(3) 0.2084(2) 0.0442(10) Uani 1 1 d . . . . .
H56a H 0.711377 0.355385 0.163644 0.053 Uiso 1 1 calc R . . . .
H56b H 0.745818 0.426309 0.226190 0.053 Uiso 1 1 calc R . . . .
C57 C 0.6245(2) 0.5880(3) 0.2085(3) 0.0565(12) Uani 1 1 d . . . . .
H57a H 0.587666 0.564274 0.182198 0.085 Uiso 1 1 calc GR . . . .
H57b H 0.637676 0.621148 0.168233 0.085 Uiso 1 1 calc GR . . . .
H57c H 0.622315 0.626236 0.253717 0.085 Uiso 1 1 calc GR . . . .
C58 C 0.7422(2) 0.2833(3) 0.3039(3) 0.0623(14) Uani 1 1 d . . . . .
H58a H 0.778970 0.310135 0.316689 0.093 Uiso 1 1 calc GR . . . .
H58b H 0.739125 0.239306 0.261233 0.093 Uiso 1 1 calc GR . . . .
H58c H 0.736848 0.256014 0.353415 0.093 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
_geom_angle_publ_flag
O1 Ce1 K1 34.07(5) . . ?
O1 Ce1 O4 69.86(7) . . ?
O1 Ce1 N1 33.20(7) . . ?
O1 Ce1 N2 107.95(7) . . ?
O1 Ce1 N3 133.87(7) . . ?
O1 Ce1 N5 91.97(7) . . ?
O1 Ce1 C34 84.30(7) . . ?
O2 Ce1 K1 99.02(5) . . ?
O2 Ce1 O1 124.60(7) . . ?
O2 Ce1 O4 74.63(7) . . ?
O2 Ce1 N1 137.77(7) . . ?
O2 Ce1 N2 33.02(7) . . ?
O2 Ce1 N3 97.95(7) . . ?
O2 Ce1 N5 99.11(7) . . ?
O2 Ce1 C34 81.87(7) . . ?
O3 Ce1 K1 132.63(5) . . ?
O3 Ce1 O1 122.26(7) . . ?
O3 Ce1 O2 112.02(7) . . ?
O3 Ce1 O4 120.01(7) . . ?
O3 Ce1 N1 105.42(7) . . ?
O3 Ce1 N2 126.60(7) . . ?
O3 Ce1 N3 32.77(7) . . ?
O3 Ce1 N5 67.46(7) . . ?
O3 Ce1 C34 93.80(7) . . ?
O4 Ce1 K1 36.10(5) . . ?
O4 Ce1 N1 103.06(7) . . ?
O4 Ce1 N2 92.07(7) . . ?
O4 Ce1 N3 147.27(7) . . ?
O4 Ce1 N5 52.92(7) . . ?
O4 Ce1 C34 26.27(7) . . ?
N1 Ce1 K1 67.14(5) . . ?
N1 Ce1 N2 107.10(7) . . ?
N1 Ce1 N3 103.30(7) . . ?
N1 Ce1 C34 114.94(7) . . ?
N2 Ce1 K1 98.96(5) . . ?
N2 Ce1 N3 98.38(7) . . ?
N2 Ce1 C34 108.95(7) . . ?
N3 Ce1 K1 162.10(5) . . ?
N3 Ce1 C34 122.21(7) . . ?
N5 Ce1 K1 73.15(5) . . ?
N5 Ce1 N1 113.02(8) . . ?
N5 Ce1 N2 131.05(7) . . ?
N5 Ce1 N3 98.54(7) . . ?
N5 Ce1 C34 27.54(7) . . ?
C34 Ce1 K1 55.21(5) . . ?
O1 K1 O5 163.02(7) . . ?
O1 K1 O6 127.72(8) . . ?
O1 K1 O7 97.02(7) . . ?
O4 K1 O1 61.35(6) . . ?
O4 K1 O5 101.68(7) . . ?
O4 K1 O6 128.00(8) . . ?
O4 K1 O7 153.85(7) . . ?
O4 K1 O8 105.50(8) . . ?
O5 K1 O7 99.23(7) . . ?
O6 K1 O5 61.74(8) . . ?
O6 K1 O7 76.16(8) . . ?
O8 K1 O1 102.15(8) . . ?
O8 K1 O5 81.25(8) . . ?
O8 K1 O6 118.26(9) . . ?
O8 K1 O7 62.45(8) . . ?
Ce1 O1 K1 117.90(8) . . ?
N1 O1 Ce1 88.85(13) . . ?
N1 O1 K1 152.47(15) . . ?
N2 O2 Ce1 91.20(13) . . ?
N3 O3 Ce1 92.20(12) . . ?
Ce1 O4 K1 110.33(7) . . ?
C34 O4 Ce1 97.43(15) . . ?
C34 O4 K1 120.30(16) . . ?
C51 O5 K1 109.7(2) . . ?
C51 O5 C53 111.7(3) . . ?
C53 O5 K1 115.1(2) . . ?
C52 O6 K1 117.6(2) . . ?
C54 O6 K1 122.1(2) . . ?
C54 O6 C52 111.4(3) . . ?
C55 O7 K1 110.0(2) . . ?
C57 O7 K1 122.3(2) . . ?
C57 O7 C55 111.7(3) . . ?
C56 O8 K1 118.7(2) . . ?
C58 O8 K1 118.3(2) . . ?
C58 O8 C56 112.3(3) . . ?
O1 N1 Ce1 57.95(11) . . ?
O1 N1 C7 106.7(2) . . ?
O1 N1 C8 108.3(2) . . ?
C7 N1 Ce1 120.46(16) . . ?
C7 N1 C8 115.1(2) . . ?
C8 N1 Ce1 124.42(16) . . ?
O2 N2 Ce1 55.78(11) . . ?
O2 N2 C18 107.5(2) . . ?
O2 N2 C19 108.4(2) . . ?
C18 N2 Ce1 120.32(16) . . ?
C18 N2 C19 113.9(2) . . ?
C19 N2 Ce1 125.80(17) . . ?
O3 N3 Ce1 55.02(10) . . ?
O3 N3 C29 106.55(19) . . ?
O3 N3 C30 107.39(19) . . ?
C29 N3 Ce1 117.27(15) . . ?
C29 N3 C30 114.1(2) . . ?
C30 N3 Ce1 128.58(15) . . ?
C1 N4 C12 108.3(2) . . ?
C1 N4 C23 107.1(2) . . ?
C12 N4 C23 108.4(2) . . ?
C34 N5 Ce1 95.70(16) . . ?
C34 N5 C35 123.3(2) . . ?
C35 N5 Ce1 133.68(17) . . ?
C34 N6 C43 122.0(2) . . ?
N4 C1 C2 113.8(2) . . ?
C3 C2 C1 118.3(3) . . ?
C7 C2 C1 122.8(3) . . ?
C7 C2 C3 118.9(3) . . ?
C4 C3 C2 121.6(3) . . ?
C3 C4 C5 119.2(3) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C7 120.8(3) . . ?
C2 C7 N1 120.4(2) . . ?
C2 C7 C6 119.3(3) . . ?
C6 C7 N1 120.3(3) . . ?
C9 C8 N1 108.9(2) . . ?
C9 C8 C11 109.7(2) . . ?
C10 C8 N1 107.1(2) . . ?
C10 C8 C9 109.0(2) . . ?
C10 C8 C11 110.2(2) . . ?
C11 C8 N1 111.9(2) . . ?
N4 C12 C13 112.4(2) . . ?
C14 C13 C12 119.7(3) . . ?
C18 C13 C12 122.5(2) . . ?
C18 C13 C14 117.8(3) . . ?
C15 C14 C13 121.7(3) . . ?
C14 C15 C16 119.9(3) . . ?
C15 C16 C17 119.7(3) . . ?
C16 C17 C18 120.5(3) . . ?
C13 C18 N2 118.6(2) . . ?
C17 C18 N2 120.9(3) . . ?
C17 C18 C13 120.4(3) . . ?
C20 C19 N2 110.1(2) . . ?
C21 C19 N2 111.1(2) . . ?
C21 C19 C20 109.5(3) . . ?
C22 C19 N2 107.0(2) . . ?
C22 C19 C20 109.1(3) . . ?
C22 C19 C21 110.0(3) . . ?
N4 C23 C24 112.0(2) . . ?
C25 C24 C23 119.9(3) . . ?
C29 C24 C23 121.6(2) . . ?
C29 C24 C25 118.5(3) . . ?
C26 C25 C24 121.3(3) . . ?
C27 C26 C25 119.7(3) . . ?
C28 C27 C26 120.0(3) . . ?
C27 C28 C29 120.3(3) . . ?
C24 C29 N3 119.9(2) . . ?
C24 C29 C28 120.1(3) . . ?
C28 C29 N3 120.0(2) . . ?
N3 C30 C31 109.3(2) . . ?
N3 C30 C32 111.5(2) . . ?
C32 C30 C31 109.5(2) . . ?
C33 C30 N3 107.9(2) . . ?
C33 C30 C31 109.1(2) . . ?
C33 C30 C32 109.4(2) . . ?
Ce1 C34 K1 80.84(7) . . ?
O4 C34 Ce1 56.31(13) . . ?
O4 C34 K1 40.70(12) . . ?
O4 C34 N5 110.5(2) . . ?
O4 C34 N6 127.0(2) . . ?
N5 C34 Ce1 56.76(14) . . ?
N5 C34 K1 112.49(17) . . ?
N6 C34 Ce1 166.7(2) . . ?
N6 C34 K1 109.82(17) . . ?
N6 C34 N5 122.5(2) . . ?
N5 C35 C36 118.1(2) . . ?
N5 C35 C40 124.6(2) . . ?
C40 C35 C36 117.1(2) . . ?
C37 C36 C35 121.2(3) . . ?
C36 C37 C38 121.7(3) . . ?
C36 C37 C41 118.5(3) . . ?
C38 C37 C41 119.6(2) . . ?
C37 C38 C39 117.0(3) . . ?
C38 C39 C42 119.9(3) . . ?
C40 C39 C38 121.7(3) . . ?
C40 C39 C42 118.3(3) . . ?
C39 C40 C35 121.2(3) . . ?
F1 C41 F2 105.8(2) . . ?
F1 C41 C37 112.4(2) . . ?
F2 C41 C37 112.2(2) . . ?
F3 C41 F1 106.5(2) . . ?
F3 C41 F2 106.0(2) . . ?
F3 C41 C37 113.4(2) . . ?
F4 C42 C39 111.9(3) . . ?
F5 C42 F4 106.5(3) . . ?
F5 C42 F6 106.4(3) . . ?
F5 C42 C39 114.1(2) . . ?
F6 C42 F4 104.5(2) . . ?
F6 C42 C39 112.8(2) . . ?
N6 C43 C44 116.1(2) . . ?
N6 C43 C48 127.6(3) . . ?
C48 C43 C44 116.2(3) . . ?
C45 C44 C43 121.7(3) . . ?
C44 C45 C49 119.8(3) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 C49 118.9(3) . . ?
C45 C46 C47 117.6(3) . . ?
C46 C47 C48 122.3(3) . . ?
C46 C47 C50 117.9(3) . . ?
C48 C47 C50 119.8(3) . . ?
C47 C48 C43 120.9(3) . . ?
F7 C49 C45 112.3(3) . . ?
F8 C49 F7 105.3(3) . . ?
F8 C49 C45 113.5(3) . . ?
F9 C49 F7 104.6(3) . . ?
F9 C49 F8 107.8(3) . . ?
F9 C49 C45 112.6(3) . . ?
F10 C50 F11 107.5(3) . . ?
F10 C50 C47 113.5(3) . . ?
F11 C50 C47 112.5(3) . . ?
F12 C50 F10 105.1(3) . . ?
F12 C50 F11 105.0(3) . . ?
F12 C50 C47 112.5(3) . . ?
O5 C51 K1 48.29(17) . . ?
O5 C51 C52 109.6(3) . . ?
C52 C51 K1 80.8(2) . . ?
O6 C52 C51 109.7(3) . . ?
O7 C55 C56 110.6(3) . . ?
O8 C56 C55 111.4(3) . . ?
O8 C58 K1 41.12(17) . . ?
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 K1 4.1713(6) . ?
Ce1 O1 2.2179(19) . ?
Ce1 O2 2.1773(19) . ?
Ce1 O3 2.1608(18) . ?
Ce1 O4 2.4602(19) . ?
Ce1 N1 2.616(2) . ?
Ce1 N2 2.633(2) . ?
Ce1 N3 2.635(2) . ?
Ce1 N5 2.465(2) . ?
Ce1 C34 2.932(3) . ?
K1 O1 2.644(2) . ?
K1 O4 2.621(2) . ?
K1 O5 2.781(3) . ?
K1 O6 2.698(2) . ?
K1 O7 2.838(3) . ?
K1 O8 2.641(2) . ?
F1 C41 1.335(3) . ?
F2 C41 1.346(3) . ?
F3 C41 1.334(3) . ?
F4 C42 1.354(4) . ?
F5 C42 1.333(4) . ?
F6 C42 1.350(3) . ?
F7 C49 1.353(4) . ?
F8 C49 1.340(4) . ?
F9 C49 1.339(3) . ?
F10 C50 1.335(4) . ?
F11 C50 1.337(4) . ?
F12 C50 1.333(4) . ?
O1 N1 1.433(3) . ?
O2 N2 1.435(3) . ?
O3 N3 1.428(3) . ?
O4 C34 1.309(3) . ?
O5 C51 1.395(4) . ?
O5 C53 1.414(4) . ?
O6 C52 1.424(5) . ?
O6 C54 1.412(5) . ?
O7 C55 1.416(5) . ?
O7 C57 1.409(5) . ?
O8 C56 1.429(5) . ?
O8 C58 1.413(5) . ?
N1 C7 1.459(4) . ?
N1 C8 1.530(3) . ?
N2 C18 1.454(4) . ?
N2 C19 1.531(3) . ?
N3 C29 1.459(3) . ?
N3 C30 1.524(3) . ?
N4 C1 1.478(3) . ?
N4 C12 1.481(3) . ?
N4 C23 1.484(3) . ?
N5 C34 1.362(3) . ?
N5 C35 1.394(3) . ?
N6 C34 1.330(4) . ?
N6 C43 1.383(3) . ?
C1 C2 1.511(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.397(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.383(5) . ?
C5 C6 1.386(4) . ?
C6 C7 1.399(4) . ?
C8 C9 1.525(4) . ?
C8 C10 1.524(4) . ?
C8 C11 1.530(4) . ?
C12 C13 1.506(4) . ?
C13 C14 1.401(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.384(5) . ?
C16 C17 1.387(4) . ?
C17 C18 1.394(4) . ?
C19 C20 1.530(4) . ?
C19 C21 1.525(4) . ?
C19 C22 1.524(4) . ?
C23 C24 1.504(4) . ?
C24 C25 1.399(4) . ?
C24 C29 1.394(4) . ?
C25 C26 1.387(4) . ?
C26 C27 1.385(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.399(4) . ?
C30 C31 1.531(4) . ?
C30 C32 1.529(4) . ?
C30 C33 1.519(4) . ?
C35 C36 1.399(4) . ?
C35 C40 1.396(4) . ?
C36 C37 1.386(4) . ?
C37 C38 1.392(4) . ?
C37 C41 1.501(4) . ?
C38 C39 1.392(4) . ?
C39 C40 1.388(4) . ?
C39 C42 1.491(4) . ?
C43 C44 1.412(4) . ?
C43 C48 1.411(4) . ?
C44 C45 1.392(4) . ?
C45 C46 1.384(4) . ?
C45 C49 1.491(4) . ?
C46 C47 1.385(4) . ?
C47 C48 1.386(4) . ?
C47 C50 1.498(4) . ?
C51 C52 1.503(5) . ?
C55 C56 1.499(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351777
