#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:38:03 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133167.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_7133167
loop_
_publ_author_name
'Gupta, Himanshu'
'Vincenzini, Brett D.'
'Bacon, Alexandra M.'
'Schelter, Eric J.'
_publ_section_title
;
 Assembly of a trapped valent Ce<sup>III/IV</sup>-TCNQ complex through
 metal-ligand redox cooperativity.
;
_journal_issue                   54
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6909
_journal_page_last               6912
_journal_paper_doi               10.1039/d4cc01478b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C72 H64 Ce4 N4, 3(C7 H8)'
_chemical_formula_sum            'C93 H88 Ce4 N4'
_chemical_formula_weight         1822.15
_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             2024-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.09830(10)
_cell_length_b                   17.55890(10)
_cell_length_c                   27.1102(2)
_cell_measurement_reflns_used    33616
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.2760
_cell_measurement_theta_min      2.9780
_cell_volume                     3854.98(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  26.00   0.50    0.31    --  -47.54  38.00 -90.00  144
  2  ω    -30.00  29.00   0.50    0.31    --  -47.54  19.00-180.00  118
  3  ω   -121.00 -32.00   0.50    0.31    --  -47.54 -57.00 120.00  178
  4  ω    -71.00  26.00   0.50    0.31    --  -47.54  77.00  30.00  194
  5  ω    -26.00  40.00   0.50    0.31    --   47.54 -38.00 -90.00  132
  6  ω    -25.00 120.00   0.50    0.31    --   47.54   0.00 -90.00  290
  7  ω    -28.00  24.00   0.50    0.31    --   47.54 -19.00  60.00  104
  8  ω   -115.00 -16.00   0.50    1.23    --  -90.00  80.00 115.26  198
  9  ω   -115.00 -16.00   0.50    1.23    --  -90.00  80.00 115.26  198
 10  ω   -115.00 -16.00   0.50    1.23    --  -90.00  80.00 -37.72  198
 11  ω   -108.00 -64.00   0.50    1.23    --  -90.00  80.00 -37.72   88
 12  ω     42.00  68.00   0.50    1.23    --  113.25 -61.00  30.00   52
 13  ω     54.00 100.00   0.50    1.23    --  113.25 -80.00-114.18   92
 14  ω    100.00 177.00   0.50    1.23    --  113.25  30.00 150.00  154
 15  ω     56.00 138.00   0.50    1.23    --  113.25 -80.00 -88.11  164
 16  ω    100.00 178.00   0.50    1.23    --  113.25  61.00  30.00  156
 17  ω     65.00 137.00   0.50    1.23    --  113.25 -80.00 170.66  144
 18  ω     41.00 138.00   0.50    1.23    --  113.25 -80.00 -62.97  194
 19  ω    100.00 132.00   0.50    1.23    --  113.25  30.00 -60.00   64
 20  ω     41.00 117.00   0.50    1.23    --  113.25 -80.00-141.60  152
 21  ω     62.00  94.00   0.50    1.23    --  113.25 -77.00  30.00   64
 22  ω    153.00 178.00   0.50    1.23    --  113.25  30.00 -60.00   50
 23  ω    143.00 178.00   0.50    1.23    --  113.25  45.00 -30.00   70
 24  ω     41.00  68.00   0.50    1.23    --  113.25 -61.00 120.00   54
 25  ω     43.00  68.00   0.50    1.23    --  113.25 -61.00 -60.00   50
 26  ω     99.00 164.00   0.50    1.23    --  113.25  15.00-150.00  130
 27  ω    100.00 135.00   0.50    1.23    --  113.25  45.00 -30.00   70
 28  ω     95.00 128.00   0.50    1.23    --  113.25 -79.00 -27.25   66
 29  ω    110.00 144.00   0.50    1.23    --  113.25  61.00-120.00   68
 30  ω     42.00  70.00   0.50    1.23    --  113.25 -77.00 150.00   56
 31  ω    146.00 176.00   0.50    1.23    --  113.25  45.00   0.00   60
 32  ω     93.00 141.00   0.50    1.23    --  113.25  77.00   0.00   96
 33  ω    101.00 137.00   0.50    1.23    --  113.25  45.00   0.00   72
 34  ω     60.00  86.00   0.50    1.23    --  113.25 -79.00 -27.25   52
 35  ω     41.00  67.00   0.50    1.23    --  113.25 -61.00  60.00   52
 36  ω    150.00 177.00   0.50    1.23    --  113.25  77.00   0.00   54
 37  ω     48.00  79.00   0.50    1.23    --  113.25 -77.00-180.00   62
 38  ω     53.00  91.00   0.50    1.23    --  113.25 -77.00  90.00   76
 39  ω    100.00 178.00   0.50    1.23    --  113.25  45.00  90.00  156
 40  ω    103.00 157.00   0.50    1.23    --  113.25  30.00 120.00  108
 41  ω     84.00 125.00   0.50    1.23    --  113.25 -79.00 107.65   82
 42  ω     70.00  96.00   0.50    1.23    --  113.25 -77.00 120.00   52
 43  ω    123.00 150.00   0.50    1.23    --  113.25  45.00  60.00   54
 44  ω     66.00 130.00   0.50    1.23    --  113.25 -80.00  61.73  128
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1490728000
_diffrn_orient_matrix_UB_12      -0.0245825000
_diffrn_orient_matrix_UB_13      0.0316726000
_diffrn_orient_matrix_UB_21      0.0321287000
_diffrn_orient_matrix_UB_22      0.0837999000
_diffrn_orient_matrix_UB_23      0.0138738000
_diffrn_orient_matrix_UB_31      -0.1137372000
_diffrn_orient_matrix_UB_32      -0.0085069000
_diffrn_orient_matrix_UB_33      0.0450866000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61439
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         2.998
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       plate
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7821
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0280
_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)+(0.0466P)²+4.6224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7312
_reflns_number_total             7821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01478b2.cif
_cod_data_source_block           40763_Cmpd1
_cod_depositor_comments          'Adding full bibliography for 7133167.cif.'
_cod_database_code               7133167
_shelx_shelxl_version_number     2019/3
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C44 \\sim C45 \\sim C48 \\sim C46 \\sim C47: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C44(0.5) C49(0.5) H49(0.5)
 C48(0.5) H48(0.5) C47(0.5) H47(0.5) C46(0.5) H46(0.5) C45(0.5) H45(0.5)
4.a Free rotating group:
 C50(C44,C49,C48,C47,C46,C45)
4.b Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C12(H12), C16(H16)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C49(H49), C48(H48), C47(H47), C46(H46), C45(H45)
4.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C50(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.554
_oxdiff_exptl_absorpt_empirical_full_min 0.568
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 0.52669(2) 0.80785(2) 0.40859(2) 0.01880(6) Uani 1 1 d . . . . .
Ce2 Ce 0.04930(2) 0.82389(2) 0.65148(2) 0.01884(6) Uani 1 1 d . . . . .
N1 N 0.3266(4) 0.71160(17) 0.44638(11) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.0807(4) 0.72969(16) 0.58731(11) 0.0342(7) Uani 1 1 d . . . . .
C1 C 0.2358(5) 0.68388(18) 0.47438(13) 0.0302(7) Uani 1 1 d . . . . .
C2 C 0.1043(4) 0.69434(18) 0.55137(13) 0.0297(7) Uani 1 1 d . . . . .
C3 C 0.1313(5) 0.6519(2) 0.50952(13) 0.0328(7) Uani 1 1 d . . . . .
C4 C 0.0629(5) 0.5748(2) 0.50483(13) 0.0384(9) Uani 1 1 d . . . . .
C5 C 0.0747(6) 0.5348(2) 0.46035(13) 0.0441(10) Uani 1 1 d . . . . .
H5 H 0.125798 0.558374 0.432788 0.053 Uiso 1 1 calc R U . . .
C6 C 0.0135(6) 0.4621(2) 0.45584(14) 0.0465(11) Uani 1 1 d . . . . .
H6 H 0.023533 0.436380 0.425173 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8055(4) 0.8404(3) 0.46699(13) 0.0373(8) Uani 1 1 d . . . . .
H7 H 0.908193 0.836705 0.450296 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7272(5) 0.7814(2) 0.49190(13) 0.0366(8) Uani 1 1 d . . . . .
H8 H 0.778859 0.731547 0.500835 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5791(5) 0.8102(2) 0.51159(12) 0.0302(7) Uani 1 1 d . . . . .
H9 H 0.500818 0.782191 0.530300 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5676(4) 0.8871(2) 0.49876(11) 0.0273(7) Uani 1 1 d . . . . .
H10 H 0.480416 0.920687 0.507479 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7081(4) 0.9063(2) 0.47056(11) 0.0319(8) Uani 1 1 d . . . . .
H11 H 0.744339 0.959136 0.462030 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4032(4) 0.9272(2) 0.34976(12) 0.0308(7) Uani 1 1 d . . . . .
H12 H 0.469079 0.957304 0.325488 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2985(4) 0.8658(2) 0.33790(13) 0.0326(7) Uani 1 1 d . . . . .
H13 H 0.294155 0.839804 0.307185 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2025(4) 0.8499(2) 0.37912(14) 0.0333(7) Uani 1 1 d . . . . .
H14 H 0.121643 0.810863 0.381512 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2462(4) 0.9017(2) 0.41676(13) 0.0319(7) Uani 1 1 d . . . . .
H15 H 0.200197 0.903720 0.448931 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3689(4) 0.94951(19) 0.39823(12) 0.0290(7) Uani 1 1 d . . . . .
H16 H 0.406378 0.998141 0.413864 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7779(5) 0.7739(3) 0.34087(14) 0.0393(9) Uani 1 1 d . . . . .
H17 H 0.856961 0.813446 0.337083 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7864(5) 0.7132(3) 0.37469(15) 0.0424(9) Uani 1 1 d . . . . .
H18 H 0.873781 0.703822 0.397361 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6431(6) 0.6687(2) 0.36909(17) 0.0468(10) Uani 1 1 d . . . . .
H19 H 0.615850 0.624526 0.387585 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5474(5) 0.7013(3) 0.33120(15) 0.0437(10) Uani 1 1 d . . . . .
H20 H 0.443991 0.683004 0.319530 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6312(5) 0.7653(3) 0.31378(13) 0.0424(9) Uani 1 1 d . . . . .
H21 H 0.594859 0.797720 0.287865 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2134(4) 0.9567(2) 0.63938(13) 0.0316(7) Uani 1 1 d . . . . .
H22 H 0.260811 0.976844 0.668706 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2907(4) 0.9060(2) 0.60663(13) 0.0302(7) Uani 1 1 d . . . . .
H23 H 0.398758 0.885549 0.610081 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1802(5) 0.89079(19) 0.56803(12) 0.0311(7) Uani 1 1 d . . . . .
H24 H 0.200483 0.858771 0.540464 0.037 Uiso 1 1 calc R U . . .
C25 C 0.0341(4) 0.9313(2) 0.57727(13) 0.0313(7) Uani 1 1 d . . . . .
H25 H -0.062282 0.930909 0.557209 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0549(4) 0.97252(19) 0.62143(13) 0.0300(7) Uani 1 1 d . . . . .
H26 H -0.024206 1.005128 0.636303 0.036 Uiso 1 1 calc R U . . .
C27 C -0.2526(4) 0.8810(2) 0.67457(13) 0.0334(8) Uani 1 1 d . . . . .
H27 H -0.255518 0.933870 0.681967 0.040 Uiso 1 1 calc R U . . .
C28 C -0.2270(4) 0.8219(2) 0.70856(13) 0.0300(7) Uani 1 1 d . . . . .
H28 H -0.209592 0.827787 0.743024 0.036 Uiso 1 1 calc R U . . .
C29 C -0.2314(4) 0.7528(2) 0.68299(13) 0.0323(7) Uani 1 1 d . . . . .
H29 H -0.216521 0.703655 0.696905 0.039 Uiso 1 1 calc R U . . .
C30 C -0.2619(4) 0.7693(2) 0.63249(13) 0.0341(8) Uani 1 1 d . . . . .
H30 H -0.272721 0.733143 0.606601 0.041 Uiso 1 1 calc R U . . .
C31 C -0.2733(4) 0.8484(2) 0.62786(13) 0.0341(8) Uani 1 1 d . . . . .
H31 H -0.291893 0.875455 0.598013 0.041 Uiso 1 1 calc R U . . .
C32 C 0.1945(6) 0.8149(3) 0.74147(16) 0.0518(12) Uani 1 1 d . . . . .
H32 H 0.163650 0.854867 0.763189 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3280(5) 0.8155(3) 0.70862(18) 0.0509(12) Uani 1 1 d . . . . .
H33 H 0.406256 0.855384 0.704997 0.061 Uiso 1 1 calc R U . . .
C34 C 0.3260(5) 0.7482(3) 0.68253(16) 0.0497(11) Uani 1 1 d . . . . .
H34 H 0.401792 0.734007 0.657485 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1944(6) 0.7045(2) 0.69902(17) 0.0459(10) Uani 1 1 d . . . . .
H35 H 0.163980 0.655721 0.686856 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1148(5) 0.7442(3) 0.73628(14) 0.0443(10) Uani 1 1 d . . . . .
H36 H 0.023157 0.726695 0.754918 0.053 Uiso 1 1 calc R U . . .
C37 C -0.2705(5) 0.5239(2) 0.70693(13) 0.0400(8) Uani 1 1 d . . . . .
C38 C -0.1694(6) 0.5522(2) 0.74405(15) 0.0484(10) Uani 1 1 d . . . . .
H38 H -0.215616 0.584182 0.768666 0.058 Uiso 1 1 calc R U . . .
C39 C -0.0044(6) 0.5350(3) 0.74604(18) 0.0570(13) Uani 1 1 d . . . . .
H39 H 0.062326 0.555120 0.771831 0.068 Uiso 1 1 calc R U . . .
C40 C 0.0649(6) 0.4887(3) 0.7107(2) 0.0629(15) Uani 1 1 d . . . . .
H40 H 0.178870 0.476182 0.712211 0.075 Uiso 1 1 calc R U . . .
C41 C -0.0327(6) 0.4607(3) 0.67302(17) 0.0561(12) Uani 1 1 d . . . . .
H41 H 0.014732 0.429588 0.648127 0.067 Uiso 1 1 calc R U . . .
C42 C -0.2000(5) 0.4778(3) 0.67142(14) 0.0460(10) Uani 1 1 d . . . . .
H42 H -0.266664 0.457706 0.645641 0.055 Uiso 1 1 calc R U . . .
C43 C -0.4523(6) 0.5414(4) 0.7061(2) 0.0647(14) Uani 1 1 d . . . . .
H43A H -0.503258 0.522927 0.736539 0.097 Uiso 1 1 calc R U . . .
H43B H -0.503742 0.516152 0.677671 0.097 Uiso 1 1 calc R U . . .
H43C H -0.468412 0.596576 0.703391 0.097 Uiso 1 1 calc R U . . .
C50 C 0.4768(16) 0.4286(8) 0.4512(3) 0.106(5) Uani 0.5 1 d G U P A -1
H50A H 0.364197 0.423317 0.438363 0.159 Uiso 0.5 1 calc R U P A -1
H50B H 0.517379 0.378736 0.462103 0.159 Uiso 0.5 1 calc R U P A -1
H50C H 0.548909 0.448410 0.425261 0.159 Uiso 0.5 1 calc R U P A -1
C44 C 0.4768(11) 0.4829(6) 0.4943(3) 0.102(4) Uani 0.5 1 d G U P A -1
C49 C 0.5784(13) 0.5468(6) 0.4948(4) 0.098(4) Uani 0.5 1 d G U P A -1
H49 H 0.648273 0.556340 0.467396 0.117 Uiso 0.5 1 calc R U P A -1
C48 C 0.5801(14) 0.5966(6) 0.5340(5) 0.106(4) Uani 0.5 1 d G U P A -1
H48 H 0.650372 0.639938 0.533597 0.127 Uiso 0.5 1 calc R U P A -1
C47 C 0.4783(14) 0.5831(6) 0.5743(4) 0.099(4) Uani 0.5 1 d G U P A -1
H47 H 0.478920 0.616988 0.601567 0.119 Uiso 0.5 1 calc R U P A -1
C46 C 0.3763(13) 0.5200(7) 0.5744(3) 0.102(3) Uani 0.5 1 d G U P A -1
H46 H 0.306133 0.510844 0.601784 0.123 Uiso 0.5 1 calc R U P A -1
C45 C 0.3755(10) 0.4703(6) 0.5350(3) 0.098(3) Uani 0.5 1 d G U P A -1
H45 H 0.305178 0.427000 0.535574 0.118 Uiso 0.5 1 calc R U P 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Ce1 C7 114.67(11) . . ?
N1 Ce1 C8 86.24(11) . . ?
N1 Ce1 C9 72.96(10) . . ?
N1 Ce1 C11 119.74(9) . . ?
N1 Ce1 C12 119.61(10) . . ?
N1 Ce1 C15 80.97(11) . . ?
N1 Ce1 C16 109.66(10) . . ?
N1 Ce1 C17 125.64(12) . . ?
N1 Ce1 C19 78.07(12) . . ?
N1 Ce1 C20 84.18(12) . . ?
N1 Ce1 C21 112.56(12) . . ?
C7 Ce1 C8 28.61(12) . . ?
C7 Ce1 C9 47.34(11) . . ?
C7 Ce1 C11 28.87(12) . . ?
C7 Ce1 C12 116.81(12) . . ?
C7 Ce1 C15 118.91(11) . . ?
C7 Ce1 C19 96.93(13) . . ?
C7 Ce1 C20 120.32(12) . . ?
C8 Ce1 C9 28.90(11) . . ?
C8 Ce1 C11 47.57(11) . . ?
C8 Ce1 C19 88.24(12) . . ?
C8 Ce1 C20 116.91(12) . . ?
C9 Ce1 C19 109.71(12) . . ?
C11 Ce1 C9 47.60(10) . . ?
C11 Ce1 C19 125.52(13) . . ?
C12 Ce1 C8 141.27(11) . . ?
C12 Ce1 C9 127.00(10) . . ?
C12 Ce1 C11 93.72(11) . . ?
C12 Ce1 C15 47.43(10) . . ?
C12 Ce1 C19 123.11(12) . . ?
C12 Ce1 C20 95.40(12) . . ?
C15 Ce1 C8 119.79(11) . . ?
C15 Ce1 C9 91.88(11) . . ?
C15 Ce1 C11 90.77(11) . . ?
C15 Ce1 C19 143.58(12) . . ?
C15 Ce1 C20 119.81(12) . . ?
C16 Ce1 C7 103.91(11) . . ?
C16 Ce1 C8 119.14(10) . . ?
C16 Ce1 C9 98.81(10) . . ?
C16 Ce1 C11 75.69(10) . . ?
C16 Ce1 C12 28.82(10) . . ?
C16 Ce1 C15 28.73(10) . . ?
C16 Ce1 C19 151.42(12) . . ?
C16 Ce1 C20 122.79(12) . . ?
C17 Ce1 C7 80.16(11) . . ?
C17 Ce1 C8 94.15(11) . . ?
C17 Ce1 C9 122.85(11) . . ?
C17 Ce1 C11 98.18(11) . . ?
C17 Ce1 C12 92.54(11) . . ?
C17 Ce1 C15 139.61(11) . . ?
C17 Ce1 C16 116.90(12) . . ?
C17 Ce1 C19 47.68(13) . . ?
C17 Ce1 C20 47.72(12) . . ?
C17 Ce1 C21 28.92(11) . . ?
C20 Ce1 C9 137.49(12) . . ?
C20 Ce1 C11 144.97(11) . . ?
C20 Ce1 C19 28.85(13) . . ?
C21 Ce1 C7 108.99(11) . . ?
C21 Ce1 C8 121.02(11) . . ?
C21 Ce1 C9 149.74(11) . . ?
C21 Ce1 C11 123.37(11) . . ?
C21 Ce1 C12 77.70(12) . . ?
C21 Ce1 C15 118.21(11) . . ?
C21 Ce1 C16 106.37(12) . . ?
C21 Ce1 C19 47.38(14) . . ?
C21 Ce1 C20 28.73(14) . . ?
N2 Ce2 C22 116.78(10) . . ?
N2 Ce2 C23 87.91(11) . . ?
N2 Ce2 C26 115.94(10) . . ?
N2 Ce2 C27 121.03(11) . . ?
N2 Ce2 C28 119.26(11) . . ?
N2 Ce2 C29 90.12(11) . . ?
N2 Ce2 C31 92.39(12) . . ?
N2 Ce2 C32 124.22(13) . . ?
N2 Ce2 C33 106.40(15) . . ?
N2 Ce2 C34 78.51(14) . . ?
N2 Ce2 C35 76.56(13) . . ?
C22 Ce2 C23 30.05(11) . . ?
C22 Ce2 C26 29.81(11) . . ?
C22 Ce2 C27 98.78(11) . . ?
C22 Ce2 C28 119.00(11) . . ?
C22 Ce2 C29 147.27(11) . . ?
C22 Ce2 C31 107.87(11) . . ?
C22 Ce2 C32 86.98(14) . . ?
C22 Ce2 C33 73.17(12) . . ?
C22 Ce2 C34 93.10(14) . . ?
C22 Ce2 C35 120.61(13) . . ?
C23 Ce2 C26 49.33(10) . . ?
C23 Ce2 C28 148.62(11) . . ?
C23 Ce2 C29 169.10(10) . . ?
C23 Ce2 C31 120.13(10) . . ?
C23 Ce2 C33 71.88(12) . . ?
C23 Ce2 C34 78.81(12) . . ?
C23 Ce2 C35 108.04(12) . . ?
C26 Ce2 C33 101.87(12) . . ?
C26 Ce2 C34 122.77(13) . . ?
C27 Ce2 C23 123.79(11) . . ?
C27 Ce2 C26 74.47(11) . . ?
C27 Ce2 C28 29.88(10) . . ?
C27 Ce2 C29 49.19(12) . . ?
C27 Ce2 C31 29.82(12) . . ?
C27 Ce2 C33 129.07(14) . . ?
C27 Ce2 C34 147.67(11) . . ?
C27 Ce2 C35 124.18(13) . . ?
C28 Ce2 C26 101.30(10) . . ?
C28 Ce2 C29 29.66(11) . . ?
C28 Ce2 C33 110.78(13) . . ?
C28 Ce2 C34 119.47(11) . . ?
C28 Ce2 C35 94.30(12) . . ?
C29 Ce2 C26 122.93(11) . . ?
C29 Ce2 C33 118.92(12) . . ?
C29 Ce2 C34 111.29(13) . . ?
C31 Ce2 C26 78.23(11) . . ?
C31 Ce2 C28 49.20(10) . . ?
C31 Ce2 C29 49.23(10) . . ?
C31 Ce2 C33 158.53(14) . . ?
C31 Ce2 C34 159.00(14) . . ?
C31 Ce2 C35 130.16(13) . . ?
C32 Ce2 C23 97.05(15) . . ?
C32 Ce2 C26 108.44(13) . . ?
C32 Ce2 C27 101.68(13) . . ?
C32 Ce2 C28 80.95(14) . . ?
C32 Ce2 C29 92.92(14) . . ?
C32 Ce2 C31 129.39(13) . . ?
C32 Ce2 C33 29.84(15) . . ?
C32 Ce2 C34 48.84(14) . . ?
C32 Ce2 C35 49.01(14) . . ?
C34 Ce2 C33 29.16(15) . . ?
C35 Ce2 C26 150.17(13) . . ?
C35 Ce2 C29 81.88(13) . . ?
C35 Ce2 C33 48.50(14) . . ?
C35 Ce2 C34 29.43(14) . . ?
C1 N1 Ce1 159.9(3) . . ?
C2 N2 Ce2 168.6(3) . . ?
N1 C1 C3 177.6(4) . . ?
N2 C2 C3 179.2(4) . . ?
C1 C3 C4 122.8(3) . . ?
C2 C3 C1 116.4(3) . . ?
C2 C3 C4 120.7(3) . . ?
C5 C4 C3 120.7(3) . . ?
C6 C4 C3 122.0(3) 3_566 . ?
C6 C4 C5 117.3(3) 3_566 . ?
C6 C5 C4 121.1(3) . . ?
C5 C6 C4 121.6(3) . 3_566 ?
C8 C7 Ce1 75.8(2) . . ?
C8 C7 C11 108.9(3) . . ?
C11 C7 Ce1 75.88(19) . . ?
C7 C8 Ce1 75.6(2) . . ?
C7 C8 C9 107.9(3) . . ?
C9 C8 Ce1 75.8(2) . . ?
C8 C9 Ce1 75.26(19) . . ?
C10 C9 Ce1 76.00(18) . . ?
C10 C9 C8 108.0(3) . . ?
C9 C10 Ce1 75.36(19) . . ?
C9 C10 C11 108.2(3) . . ?
C11 C10 Ce1 75.09(18) . . ?
C7 C11 Ce1 75.3(2) . . ?
C7 C11 C10 107.1(3) . . ?
C10 C11 Ce1 75.94(18) . . ?
C13 C12 Ce1 76.8(2) . . ?
C16 C12 Ce1 75.38(19) . . ?
C16 C12 C13 107.9(3) . . ?
C12 C13 Ce1 74.37(18) . . ?
C14 C13 Ce1 75.56(19) . . ?
C14 C13 C12 107.9(3) . . ?
C13 C14 Ce1 76.11(19) . . ?
C13 C14 C15 108.2(3) . . ?
C15 C14 Ce1 74.63(19) . . ?
C14 C15 Ce1 76.5(2) . . ?
C16 C15 Ce1 75.40(19) . . ?
C16 C15 C14 107.7(3) . . ?
C12 C16 Ce1 75.80(19) . . ?
C15 C16 Ce1 75.88(19) . . ?
C15 C16 C12 108.2(3) . . ?
C18 C17 Ce1 76.7(2) . . ?
C21 C17 Ce1 75.6(2) . . ?
C21 C17 C18 107.4(4) . . ?
C17 C18 Ce1 74.5(2) . . ?
C19 C18 Ce1 75.4(2) . . ?
C19 C18 C17 108.1(4) . . ?
C18 C19 Ce1 75.9(2) . . ?
C18 C19 C20 107.8(4) . . ?
C20 C19 Ce1 75.0(2) . . ?
C19 C20 Ce1 76.1(2) . . ?
C21 C20 Ce1 75.4(2) . . ?
C21 C20 C19 107.9(4) . . ?
C17 C21 Ce1 75.5(2) . . ?
C20 C21 Ce1 75.9(2) . . ?
C20 C21 C17 108.8(4) . . ?
C23 C22 Ce2 75.51(19) . . ?
C26 C22 Ce2 76.27(19) . . ?
C26 C22 C23 108.4(3) . . ?
C22 C23 Ce2 74.44(19) . . ?
C24 C23 Ce2 76.97(18) . . ?
C24 C23 C22 107.9(3) . . ?
C23 C24 Ce2 73.44(18) . . ?
C23 C24 C25 107.9(3) . . ?
C25 C24 Ce2 75.14(18) . . ?
C24 C25 Ce2 75.42(19) . . ?
C24 C25 C26 108.3(3) . . ?
C26 C25 Ce2 74.16(19) . . ?
C22 C26 Ce2 73.92(19) . . ?
C22 C26 C25 107.5(3) . . ?
C25 C26 Ce2 76.13(19) . . ?
C28 C27 Ce2 75.3(2) . . ?
C31 C27 Ce2 75.3(2) . . ?
C31 C27 C28 108.0(3) . . ?
C27 C28 Ce2 74.79(19) . . ?
C29 C28 Ce2 75.46(19) . . ?
C29 C28 C27 108.2(3) . . ?
C28 C29 Ce2 74.87(19) . . ?
C28 C29 C30 107.8(3) . . ?
C30 C29 Ce2 75.44(18) . . ?
C29 C30 Ce2 74.50(18) . . ?
C31 C30 Ce2 74.32(19) . . ?
C31 C30 C29 107.4(3) . . ?
C27 C31 Ce2 74.92(19) . . ?
C30 C31 Ce2 76.06(19) . . ?
C30 C31 C27 108.5(3) . . ?
C33 C32 Ce2 76.2(2) . . ?
C33 C32 C36 107.3(4) . . ?
C36 C32 Ce2 76.3(2) . . ?
C32 C33 Ce2 74.0(2) . . ?
C34 C33 Ce2 75.4(2) . . ?
C34 C33 C32 108.2(4) . . ?
C33 C34 Ce2 75.5(2) . . ?
C33 C34 C35 108.5(4) . . ?
C35 C34 Ce2 74.9(2) . . ?
C34 C35 Ce2 75.7(2) . . ?
C36 C35 Ce2 76.0(2) . . ?
C36 C35 C34 108.4(4) . . ?
C32 C36 Ce2 73.8(2) . . ?
C35 C36 Ce2 74.6(2) . . ?
C35 C36 C32 107.6(4) . . ?
C38 C37 C43 120.9(4) . . ?
C42 C37 C38 118.1(4) . . ?
C42 C37 C43 121.0(4) . . ?
C39 C38 C37 121.5(5) . . ?
C38 C39 C40 120.1(4) . . ?
C39 C40 C41 119.5(4) . . ?
C40 C41 C42 120.1(5) . . ?
C37 C42 C41 120.7(4) . . ?
C49 C44 C50 121.1 . . ?
C49 C44 C45 117.9 . . ?
C45 C44 C50 120.9 . . ?
C48 C49 C44 121.7 . . ?
C49 C48 C47 119.5 . . ?
C46 C47 C48 119.7 . . ?
C45 C46 C47 120.4 . . ?
C46 C45 C44 120.8 . . ?
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 N1 2.558(3) . ?
Ce1 C7 2.813(3) . ?
Ce1 C8 2.816(3) . ?
Ce1 C9 2.823(3) . ?
Ce1 C11 2.821(3) . ?
Ce1 C12 2.815(3) . ?
Ce1 C15 2.816(3) . ?
Ce1 C16 2.810(3) . ?
Ce1 C17 2.809(3) . ?
Ce1 C19 2.831(4) . ?
Ce1 C20 2.817(4) . ?
Ce1 C21 2.810(3) . ?
Ce2 N2 2.414(3) . ?
Ce2 C22 2.705(3) . ?
Ce2 C23 2.718(3) . ?
Ce2 C26 2.734(3) . ?
Ce2 C27 2.718(3) . ?
Ce2 C28 2.724(3) . ?
Ce2 C29 2.732(3) . ?
Ce2 C31 2.722(3) . ?
Ce2 C32 2.710(4) . ?
Ce2 C33 2.738(4) . ?
Ce2 C34 2.736(4) . ?
Ce2 C35 2.725(4) . ?
N1 C1 1.165(5) . ?
N2 C2 1.171(5) . ?
C1 C3 1.394(5) . ?
C2 C3 1.375(5) . ?
C3 C4 1.469(5) . ?
C4 C5 1.398(5) . ?
C4 C6 1.394(5) 3_566 ?
C5 C6 1.375(5) . ?
C7 C8 1.391(6) . ?
C7 C11 1.404(6) . ?
C8 C9 1.407(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.414(5) . ?
C12 C13 1.408(5) . ?
C12 C16 1.400(5) . ?
C13 C14 1.391(5) . ?
C14 C15 1.412(5) . ?
C15 C16 1.396(5) . ?
C17 C18 1.408(6) . ?
C17 C21 1.403(5) . ?
C18 C19 1.406(6) . ?
C19 C20 1.407(6) . ?
C20 C21 1.396(7) . ?
C22 C23 1.406(5) . ?
C22 C26 1.399(5) . ?
C23 C24 1.401(5) . ?
C24 C25 1.403(5) . ?
C25 C26 1.409(5) . ?
C27 C28 1.403(5) . ?
C27 C31 1.400(5) . ?
C28 C29 1.397(5) . ?
C29 C30 1.420(5) . ?
C30 C31 1.397(6) . ?
C32 C33 1.403(7) . ?
C32 C36 1.407(7) . ?
C33 C34 1.378(7) . ?
C34 C35 1.388(7) . ?
C35 C36 1.387(7) . ?
C37 C38 1.388(6) . ?
C37 C42 1.382(6) . ?
C37 C43 1.504(6) . ?
C38 C39 1.371(7) . ?
C39 C40 1.378(8) . ?
C40 C41 1.380(8) . ?
C41 C42 1.388(6) . ?
C50 C44 1.5058 . ?
C44 C49 1.3922 . ?
C44 C45 1.3948 . ?
C49 C48 1.3772 . ?
C48 C47 1.3899 . ?
C47 C46 1.3815 . ?
C46 C45 1.3801 . ?
