#------------------------------------------------------------------------------
#$Date: 2026-03-28 01:07:27 +0100 (Sat 28 de Mar de 2026) $
#$Revision: 305204 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720767.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_7720767
loop_
_publ_author_name
'Riedmaier, Jonas'
'Maichle-Moessmer, Caecilia'
'Anwander, Reiner'
_publ_section_title
;
 CO2 uptake potential of cerium(III) triazolates and tetrazolates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00453A
_journal_year                    2026
_chemical_formula_sum            'C31 H41 Ce N12 O'
_chemical_formula_weight         737.88
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-12 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3105(5)
_cell_length_b                   20.9901(12)
_cell_length_c                   19.3244(11)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.22
_cell_volume                     3294.7(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    Ortep/Mercury/Povray
_computing_publication_material  SHELXL/CIFTAB
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.969
_diffrn_reflns_theta_min         1.450
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadbas
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       needle
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   0.7463
_exptl_transmission_factor_min   0.5514
_refine_diff_density_max         2.559
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         10925
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0382
_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)+(0.0265P)²+3.5548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8061
_reflns_number_total             10925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00453a2.cif
_cod_data_source_block           6_mo_JR171_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720767
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.914
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
C1 C 0.9078(4) 0.6006(2) 0.7482(3) 0.0576(11) Uani 1 1 d . . . . .
H1A H 0.941772 0.625984 0.710504 0.069 Uiso 1 1 calc R U . . .
H1B H 0.993310 0.606698 0.791855 0.069 Uiso 1 1 calc R U . . .
C2 C 0.9105(4) 0.5345(2) 0.7285(3) 0.0584(12) Uani 1 1 d . . . . .
H2A H 0.926358 0.508665 0.772273 0.070 Uiso 1 1 calc R U . . .
H2B H 1.008237 0.527591 0.707646 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7539(5) 0.53488(19) 0.60633(19) 0.0516(11) Uani 1 1 d . . . . .
H3A H 0.847138 0.564574 0.607793 0.062 Uiso 1 1 calc R U . . .
H3B H 0.768961 0.499059 0.574970 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6050(5) 0.5676(2) 0.57435(18) 0.0513(11) Uani 1 1 d . . . . .
H4A H 0.520209 0.535182 0.556028 0.062 Uiso 1 1 calc R U . . .
H4B H 0.625981 0.591690 0.533095 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6393(5) 0.66884(17) 0.63801(19) 0.0461(9) Uani 1 1 d . . . . .
H5A H 0.736758 0.663964 0.616591 0.055 Uiso 1 1 calc R U . . .
H5B H 0.577183 0.706399 0.615659 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6969(6) 0.68242(18) 0.71290(19) 0.0531(11) Uani 1 1 d . . . . .
H6A H 0.606578 0.703913 0.729924 0.064 Uiso 1 1 calc R U . . .
H6B H 0.788817 0.713228 0.717697 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7777(5) 0.65346(18) 0.83388(17) 0.0457(9) Uani 1 1 d . . . . .
H7A H 0.863013 0.686460 0.840980 0.069 Uiso 1 1 calc R U . . .
H7B H 0.811743 0.618771 0.867751 0.069 Uiso 1 1 calc R U . . .
H7C H 0.674177 0.671816 0.841273 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7853(4) 0.43951(17) 0.6756(2) 0.0437(9) Uani 1 1 d . . . . .
H8A H 0.688209 0.420877 0.644492 0.066 Uiso 1 1 calc R U . . .
H8B H 0.797271 0.421801 0.723373 0.066 Uiso 1 1 calc R U . . .
H8C H 0.883597 0.429531 0.657258 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3723(4) 0.63166(16) 0.57794(16) 0.0323(7) Uani 1 1 d . . . . .
H9A H 0.385528 0.651109 0.533377 0.048 Uiso 1 1 calc R U . . .
H9B H 0.322067 0.662535 0.605018 0.048 Uiso 1 1 calc R U . . .
H9C H 0.301278 0.594074 0.567742 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7336(3) 0.40880(13) 0.86138(14) 0.0226(5) Uani 1 1 d . . . . .
C11 C 0.7496(3) 0.34322(14) 0.85199(15) 0.0272(6) Uani 1 1 d . . . . .
H11 H 0.693122 0.322286 0.810303 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8505(4) 0.31044(15) 0.90559(16) 0.0320(7) Uani 1 1 d . . . . .
H12 H 0.863809 0.265806 0.900912 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9353(4) 0.34150(15) 0.96772(15) 0.0305(6) Uani 1 1 d . . . . .
H13 H 1.004489 0.317037 1.003445 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9211(3) 0.40538(15) 0.97798(14) 0.0275(6) Uani 1 1 d . . . . .
H14 H 0.978470 0.425809 1.019841 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8171(3) 0.43962(14) 0.92355(14) 0.0233(5) Uani 1 1 d . . . . .
C16 C 0.1690(3) 0.42317(13) 0.57025(13) 0.0207(5) Uani 1 1 d . . . . .
C17 C 0.0710(4) 0.38458(15) 0.51793(16) 0.0293(6) Uani 1 1 d . . . . .
H17 H -0.028407 0.399820 0.488990 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1269(4) 0.32411(15) 0.51111(17) 0.0339(7) Uani 1 1 d . . . . .
H18 H 0.063915 0.296664 0.476611 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2747(5) 0.30108(15) 0.55351(17) 0.0376(8) Uani 1 1 d . . . . .
H19 H 0.308167 0.258667 0.546717 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3716(4) 0.33810(14) 0.60424(15) 0.0332(7) Uani 1 1 d . . . . .
H20 H 0.470846 0.322313 0.632810 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3168(3) 0.40061(13) 0.61194(13) 0.0221(5) Uani 1 1 d . . . . .
C28 C 0.2928(4) 0.50048(15) 0.87773(15) 0.0312(6) Uani 1 1 d . . . . .
H28A H 0.185917 0.519525 0.881439 0.037 Uiso 1 1 calc R U . . .
H28B H 0.381779 0.531042 0.896897 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3196(4) 0.43841(16) 0.91713(17) 0.0362(7) Uani 1 1 d . . . . .
H29A H 0.274289 0.439449 0.960543 0.043 Uiso 1 1 calc R U . . .
H29B H 0.437828 0.427016 0.929757 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2226(5) 0.39265(18) 0.86158(19) 0.0469(9) Uani 1 1 d . . . . .
H30A H 0.260997 0.348200 0.870806 0.056 Uiso 1 1 calc R U . . .
H30B H 0.103133 0.394681 0.860673 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2598(4) 0.41705(14) 0.79404(16) 0.0288(6) Uani 1 1 d . . . . .
H31A H 0.356462 0.394677 0.783237 0.035 Uiso 1 1 calc R U . . .
H31B H 0.164544 0.410228 0.754293 0.035 Uiso 1 1 calc R U . . .
Ce1 Ce 0.50314(2) 0.54129(2) 0.73637(2) 0.01815(5) Uani 1 1 d D . . . .
N1 N 0.7535(3) 0.62824(12) 0.76067(13) 0.0281(5) Uani 1 1 d . . . . .
N2 N 0.7653(3) 0.50925(12) 0.67829(13) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.5349(3) 0.61249(11) 0.61962(12) 0.0238(5) Uani 1 1 d . . . . .
N4 N 0.7795(3) 0.50304(12) 0.91807(12) 0.0265(5) Uani 1 1 d . . . . .
N5 N 0.6785(3) 0.50959(12) 0.85529(12) 0.0243(5) Uani 1 1 d . . . . .
N6 N 0.6479(3) 0.45467(11) 0.81906(11) 0.0218(4) Uani 1 1 d . . . . .
N7 N 0.3827(3) 0.44941(11) 0.65530(11) 0.0222(5) Uani 1 1 d . . . . .
N8 N 0.2761(3) 0.49809(11) 0.63945(11) 0.0213(4) Uani 1 1 d . . . . .
N9 N 0.1472(3) 0.48490(11) 0.58874(12) 0.0227(5) Uani 1 1 d . . . . .
O1 O 0.2940(2) 0.48465(10) 0.80432(10) 0.0244(4) Uani 1 1 d . . . . .
C22 C 0.2052(10) 0.7185(4) 0.7741(4) 0.0218(13) Uani 0.579(11) 1 d . U P A 1
C23 C 0.1154(9) 0.7721(3) 0.7889(4) 0.0294(14) Uani 0.579(11) 1 d . U P A 1
H23 H 0.050598 0.796880 0.752188 0.035 Uiso 0.579(11) 1 calc R U P A 1
C24 C 0.1263(11) 0.7868(3) 0.8595(4) 0.0365(18) Uani 0.579(11) 1 d . U P A 1
H24 H 0.068553 0.822825 0.871501 0.044 Uiso 0.579(11) 1 calc R U P A 1
C25 C 0.2211(13) 0.7498(4) 0.9140(5) 0.0365(19) Uani 0.579(11) 1 d . U P A 1
H25 H 0.225238 0.761766 0.961699 0.044 Uiso 0.579(11) 1 calc R U P A 1
C26 C 0.3074(10) 0.6972(3) 0.9010(3) 0.0298(14) Uani 0.579(11) 1 d . U P A 1
H26 H 0.370017 0.672337 0.938238 0.036 Uiso 0.579(11) 1 calc R U P A 1
C27 C 0.2979(10) 0.6821(4) 0.8285(4) 0.0212(13) Uani 0.579(11) 1 d . U P A 1
N10 N 0.367(2) 0.6309(7) 0.7957(5) 0.0207(16) Uani 0.579(11) 1 d D U P A 1
N11 N 0.311(3) 0.6378(9) 0.7263(6) 0.021(2) Uani 0.579(11) 1 d D U P A 1
N12 N 0.2139(18) 0.6900(6) 0.7106(4) 0.0241(16) Uani 0.579(11) 1 d . U P A 1
C22A C 0.2457(14) 0.7101(5) 0.7977(6) 0.0196(17) Uani 0.421(11) 1 d . U P A 2
C23A C 0.1726(11) 0.7649(4) 0.8232(6) 0.0296(19) Uani 0.421(11) 1 d . U P A 2
H23A H 0.103441 0.793359 0.792080 0.035 Uiso 0.421(11) 1 calc R U P A 2
C24A C 0.2081(16) 0.7738(5) 0.8947(7) 0.033(2) Uani 0.421(11) 1 d . U P A 2
H24A H 0.161136 0.809327 0.913583 0.040 Uiso 0.421(11) 1 calc R U P A 2
C25A C 0.3104(15) 0.7329(4) 0.9413(6) 0.037(2) Uani 0.421(11) 1 d . U P A 2
H25A H 0.330469 0.741777 0.990579 0.044 Uiso 0.421(11) 1 calc R U P A 2
C26A C 0.3836(14) 0.6801(4) 0.9187(4) 0.0287(19) Uani 0.421(11) 1 d . U P A 2
H26A H 0.454038 0.652681 0.950616 0.034 Uiso 0.421(11) 1 calc R U P A 2
C27A C 0.3465(13) 0.6696(5) 0.8444(5) 0.0180(17) Uani 0.421(11) 1 d . U P A 2
N10A N 0.391(3) 0.6244(10) 0.8089(7) 0.023(2) Uani 0.421(11) 1 d D U P A 2
N11A N 0.319(4) 0.6380(12) 0.7402(9) 0.017(2) Uani 0.421(11) 1 d D U P A 2
N12A N 0.233(2) 0.6889(9) 0.7300(6) 0.023(2) Uani 0.421(11) 1 d . U P A 2
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
_geom_angle_publ_flag
C2 C1 N1 119.1(3) . . ?
C1 C2 N2 117.5(3) . . ?
C4 C3 N2 117.2(3) . . ?
C3 C4 N3 117.4(3) . . ?
C6 C5 N3 117.0(3) . . ?
C5 C6 N1 117.8(3) . . ?
N6 C10 C11 132.0(2) . . ?
N6 C10 C15 106.7(2) . . ?
C11 C10 C15 121.2(2) . . ?
C12 C11 C10 117.1(3) . . ?
C11 C12 C13 121.6(3) . . ?
C14 C13 C12 122.2(3) . . ?
C13 C14 C15 116.8(3) . . ?
N4 C15 C14 130.5(3) . . ?
N4 C15 C10 108.5(2) . . ?
C14 C15 C10 121.0(3) . . ?
N9 C16 C21 108.6(2) . . ?
N9 C16 C17 130.0(3) . . ?
C21 C16 C17 121.4(3) . . ?
C18 C17 C16 116.5(3) . . ?
C17 C18 C19 122.3(3) . . ?
C20 C19 C18 121.9(3) . . ?
C19 C20 C21 116.7(3) . . ?
N7 C21 C16 106.8(2) . . ?
N7 C21 C20 132.0(3) . . ?
C16 C21 C20 121.2(3) . . ?
O1 C28 C29 105.3(2) . . ?
C28 C29 C30 100.9(3) . . ?
C31 C30 C29 102.8(3) . . ?
O1 C31 C30 106.6(2) . . ?
N8 Ce1 N10A 110.7(5) . . ?
N8 Ce1 N5 140.61(8) . . ?
N10A Ce1 N5 83.5(3) . . ?
N8 Ce1 N6 112.83(7) . . ?
N10A Ce1 N6 108.9(3) . . ?
N5 Ce1 N6 30.67(7) . . ?
N8 Ce1 N11A 87.1(6) . . ?
N10A Ce1 N11A 31.2(3) . . ?
N5 Ce1 N11A 114.5(4) . . ?
N6 Ce1 N11A 139.1(4) . . ?
N8 Ce1 N7 30.68(7) . . ?
N10A Ce1 N7 135.8(7) . . ?
N5 Ce1 N7 115.70(7) . . ?
N6 Ce1 N7 85.28(7) . . ?
N11A Ce1 N7 117.4(7) . . ?
N8 Ce1 N11 82.6(5) . . ?
N5 Ce1 N11 120.4(3) . . ?
N6 Ce1 N11 144.7(3) . . ?
N7 Ce1 N11 113.2(5) . . ?
N8 Ce1 N10 105.1(4) . . ?
N5 Ce1 N10 90.6(2) . . ?
N6 Ce1 N10 115.7(2) . . ?
N7 Ce1 N10 132.0(4) . . ?
N11 Ce1 N10 29.9(2) . . ?
N8 Ce1 O1 75.12(7) . . ?
N10A Ce1 O1 71.4(7) . . ?
N5 Ce1 O1 75.33(7) . . ?
N6 Ce1 O1 69.15(7) . . ?
N11A Ce1 O1 83.3(8) . . ?
N7 Ce1 O1 75.74(7) . . ?
N11 Ce1 O1 85.9(6) . . ?
N10 Ce1 O1 73.3(5) . . ?
N8 Ce1 N1 142.04(7) . . ?
N10A Ce1 N1 78.5(7) . . ?
N5 Ce1 N1 75.44(7) . . ?
N6 Ce1 N1 97.31(7) . . ?
N11A Ce1 N1 84.4(8) . . ?
N7 Ce1 N1 142.73(7) . . ?
N11 Ce1 N1 85.7(7) . . ?
N10 Ce1 N1 80.1(5) . . ?
O1 Ce1 N1 139.85(7) . . ?
N8 Ce1 N2 98.17(7) . . ?
N10A Ce1 N2 144.4(7) . . ?
N5 Ce1 N2 87.26(7) . . ?
N6 Ce1 N2 76.73(7) . . ?
N11A Ce1 N2 137.8(7) . . ?
N7 Ce1 N2 78.79(8) . . ?
N11 Ce1 N2 134.5(6) . . ?
N10 Ce1 N2 145.3(5) . . ?
O1 Ce1 N2 138.58(7) . . ?
N1 Ce1 N2 65.88(8) . . ?
N8 Ce1 N3 76.97(7) . . ?
N10A Ce1 N3 100.9(5) . . ?
N5 Ce1 N3 138.20(7) . . ?
N6 Ce1 N3 141.57(7) . . ?
N11A Ce1 N3 75.8(6) . . ?
N7 Ce1 N3 90.02(7) . . ?
N11 Ce1 N3 71.1(5) . . ?
N10 Ce1 N3 95.5(3) . . ?
O1 Ce1 N3 145.75(6) . . ?
N1 Ce1 N3 65.08(7) . . ?
N2 Ce1 N3 64.95(7) . . ?
C1 N1 C6 112.0(3) . . ?
C1 N1 C7 110.5(3) . . ?
C6 N1 C7 106.4(3) . . ?
C1 N1 Ce1 111.5(2) . . ?
C6 N1 Ce1 106.0(2) . . ?
C7 N1 Ce1 110.27(18) . . ?
C8 N2 C3 108.3(3) . . ?
C8 N2 C2 107.2(3) . . ?
C3 N2 C2 111.6(3) . . ?
C8 N2 Ce1 111.30(17) . . ?
C3 N2 Ce1 113.52(18) . . ?
C2 N2 Ce1 104.7(2) . . ?
C5 N3 C9 109.8(2) . . ?
C5 N3 C4 111.6(3) . . ?
C9 N3 C4 106.2(2) . . ?
C5 N3 Ce1 113.09(18) . . ?
C9 N3 Ce1 111.00(17) . . ?
C4 N3 Ce1 104.76(18) . . ?
N5 N4 C15 105.2(2) . . ?
N4 N5 N6 113.6(2) . . ?
N4 N5 Ce1 170.3(2) . . ?
N6 N5 Ce1 75.16(13) . . ?
N5 N6 C10 106.0(2) . . ?
N5 N6 Ce1 74.17(14) . . ?
C10 N6 Ce1 176.43(18) . . ?
N8 N7 C21 105.8(2) . . ?
N8 N7 Ce1 73.71(14) . . ?
C21 N7 Ce1 179.41(19) . . ?
N9 N8 N7 113.7(2) . . ?
N9 N8 Ce1 170.67(18) . . ?
N7 N8 Ce1 75.61(14) . . ?
N8 N9 C16 105.2(2) . . ?
C31 O1 C28 108.3(2) . . ?
C31 O1 Ce1 119.77(15) . . ?
C28 O1 Ce1 121.06(16) . . ?
N12 C22 C27 108.0(6) . . ?
N12 C22 C23 130.9(7) . . ?
C27 C22 C23 121.0(6) . . ?
C24 C23 C22 116.8(6) . . ?
C23 C24 C25 121.6(6) . . ?
C26 C25 C24 122.8(6) . . ?
C25 C26 C27 116.0(7) . . ?
C22 C27 C26 121.8(6) . . ?
C22 C27 N10 106.7(6) . . ?
C26 C27 N10 131.5(7) . . ?
N11 N10 C27 106.2(7) . . ?
N11 N10 Ce1 74.0(5) . . ?
C27 N10 Ce1 177.3(13) . . ?
N10 N11 N12 112.2(8) . . ?
N10 N11 Ce1 76.0(5) . . ?
N12 N11 Ce1 171.0(11) . . ?
N11 N12 C22 107.0(7) . . ?
N12A C22A C27A 109.9(9) . . ?
N12A C22A C23A 129.6(10) . . ?
C27A C22A C23A 120.5(9) . . ?
C24A C23A C22A 116.2(9) . . ?
C23A C24A C25A 122.8(9) . . ?
C26A C25A C24A 122.6(9) . . ?
C25A C26A C27A 115.4(8) . . ?
N10A C27A C22A 108.2(9) . . ?
N10A C27A C26A 129.4(9) . . ?
C22A C27A C26A 122.4(8) . . ?
C27A N10A N11A 104.5(10) . . ?
C27A N10A Ce1 174(2) . . ?
N11A N10A Ce1 75.1(6) . . ?
N12A N11A N10A 116.2(12) . . ?
N12A N11A Ce1 168.6(16) . . ?
N10A N11A Ce1 73.8(7) . . ?
N11A N12A C22A 101.3(10) . . ?
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
C1 C2 1.441(6) . ?
C1 N1 1.473(4) . ?
C2 N2 1.477(5) . ?
C3 C4 1.436(5) . ?
C3 N2 1.475(4) . ?
C4 N3 1.486(4) . ?
C5 C6 1.453(5) . ?
C5 N3 1.465(4) . ?
C6 N1 1.477(4) . ?
C7 N1 1.484(4) . ?
C8 N2 1.475(4) . ?
C9 N3 1.475(3) . ?
C10 N6 1.363(3) . ?
C10 C11 1.398(4) . ?
C10 C15 1.411(4) . ?
C11 C12 1.372(4) . ?
C12 C13 1.416(4) . ?
C13 C14 1.364(4) . ?
C14 C15 1.409(4) . ?
C15 N4 1.366(4) . ?
C16 N9 1.366(3) . ?
C16 C21 1.401(4) . ?
C16 C17 1.412(4) . ?
C17 C18 1.367(4) . ?
C18 C19 1.410(5) . ?
C19 C20 1.371(5) . ?
C20 C21 1.407(4) . ?
C21 N7 1.363(3) . ?
C28 O1 1.459(3) . ?
C28 C29 1.502(4) . ?
C29 C30 1.536(5) . ?
C30 C31 1.494(4) . ?
C31 O1 1.452(4) . ?
Ce1 N8 2.529(2) . ?
Ce1 N10A 2.534(11) . ?
Ce1 N5 2.536(2) . ?
Ce1 N6 2.548(2) . ?
Ce1 N11A 2.550(11) . ?
Ce1 N7 2.552(2) . ?
Ce1 N11 2.562(9) . ?
Ce1 N10 2.587(8) . ?
Ce1 O1 2.6693(19) . ?
Ce1 N1 2.733(2) . ?
Ce1 N2 2.737(2) . ?
Ce1 N3 2.765(2) . ?
N4 N5 1.328(3) . ?
N5 N6 1.345(3) . ?
N7 N8 1.344(3) . ?
N8 N9 1.319(3) . ?
C22 N12 1.380(9) . ?
C22 C27 1.393(8) . ?
C22 C23 1.414(9) . ?
C23 C24 1.381(9) . ?
C24 C25 1.409(11) . ?
C25 C26 1.367(10) . ?
C26 C27 1.422(9) . ?
C27 N10 1.426(10) . ?
N10 N11 1.331(10) . ?
N11 N12 1.355(13) . ?
C22A N12A 1.364(13) . ?
C22A C27A 1.385(11) . ?
C22A C23A 1.437(12) . ?
C23A C24A 1.362(15) . ?
C24A C25A 1.396(14) . ?
C25A C26A 1.378(12) . ?
C26A C27A 1.420(12) . ?
C27A N10A 1.273(14) . ?
N10A N11A 1.366(15) . ?
N11A N12A 1.281(18) . ?
