#------------------------------------------------------------------------------
#$Date: 2022-11-15 01:49:33 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245817.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_7245817
loop_
_publ_author_name
'Hunter, L. R.'
'Sellars, J. D.'
'Probert, M. R.'
_publ_section_title
;
 A reversible pressure-induced bond rearrangement of flexible lanthanide
 2,5-bis(allyloxy)terephthalate coordination polymer networks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00499B
_journal_year                    2022
_chemical_formula_moiety         'C24 H34 Ce N3 O11'
_chemical_formula_sum            'C24 H34 Ce N3 O11'
_chemical_formula_weight         680.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-17 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                109.534(4)
_cell_angle_beta                 95.570(4)
_cell_angle_gamma                96.701(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9080(16)
_cell_length_b                   11.1776(18)
_cell_length_c                   13.939(2)
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.83
_cell_measurement_theta_min      5.27
_cell_volume                     1429.6(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42338
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.833
_diffrn_reflns_theta_min         3.400
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.835
_exptl_absorpt_correction_T_max  0.2956
_exptl_absorpt_correction_T_min  0.1565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1291 before and 0.1056 after correction.
The Ratio of minimum to maximum transmission is 0.5294.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0391
_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)+(0.0747P)²+2.1343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4909
_reflns_number_total             5030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00499b2.cif
_cod_data_source_block           022_r34
_cod_database_code               7245817
_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_max   0.628
_shelx_estimated_absorpt_t_min   0.183
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C22 \\sim N2-C24
 with sigma of 0.02
 C25-C24 \\sim C22-C23
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C24 \\sim C22 \\sim C23: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C24(0.57544) H24A(0.57544) H24B(0.57544) C25(0.57544)
 H25A(0.57544) H25B(0.57544) H25C(0.57544) C23(0.42456) H23A(0.42456)
 H23B(0.42456) H23C(0.42456) C22(0.42456) H22A(0.42456) H22B(0.42456)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B), C21(H21A,H21B), C17(H17A,H17B), C16(H16A,H16B),
 C24(H24A,H24B), C22(H22A,H22B)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C6(H6), C20(H20), C15(H15), C13(H13)
6.c X=CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.47987(2) 0.56676(2) 0.65414(2) 0.03337(11) Uani 1 1 d . . . . .
O2 O 0.3533(3) 0.4361(3) 0.4778(2) 0.0385(7) Uani 1 1 d . . . . .
O8 O 0.5813(3) 0.2850(3) 0.4330(2) 0.0415(7) Uani 1 1 d . . . . .
O10 O 0.6781(4) 0.1769(3) 0.6635(3) 0.0520(8) Uani 1 1 d . . . . .
O1 O 0.5395(4) 0.3494(3) 0.5956(2) 0.0451(7) Uani 1 1 d . . . . .
O9 O 0.2575(4) 0.4271(4) 0.3254(3) 0.0515(8) Uani 1 1 d . . . . .
O11 O -0.1197(4) 0.7016(4) 0.4776(3) 0.0629(10) Uani 1 1 d . . . . .
O4 O 0.6088(6) 0.8020(4) 0.7530(4) 0.0758(12) Uani 1 1 d . . . . .
O3 O 0.2699(4) 0.6405(4) 0.7135(3) 0.0612(10) Uani 1 1 d . . . . .
O6 O 0.3964(5) 0.4431(4) 0.7642(3) 0.0671(11) Uani 1 1 d . . . . .
C2 C 0.5311(5) 0.1278(4) 0.5073(3) 0.0371(9) Uani 1 1 d . . . . .
O5 O 0.5775(6) 0.6846(5) 0.8449(3) 0.0768(13) Uani 1 1 d . . . . .
N3 N 0.0975(5) 0.7494(5) 0.7644(4) 0.0585(11) Uani 1 1 d . . . . .
C9 C 0.1181(5) 0.4686(5) 0.4588(3) 0.0398(9) Uani 1 1 d . . . . .
C8 C 0.2500(5) 0.4405(4) 0.4167(4) 0.0391(9) Uani 1 1 d . . . . .
C3 C 0.5886(5) 0.0865(4) 0.5836(4) 0.0402(9) Uani 1 1 d . . . . .
N2 N 0.4099(6) 0.3156(6) 0.8597(4) 0.0702(15) Uani 1 1 d D . . . .
N1 N 0.6320(6) 0.7905(6) 0.8378(4) 0.0700(14) Uani 1 1 d . . . . .
C10 C 0.0583(5) 0.5663(5) 0.4424(4) 0.0469(11) Uani 1 1 d . . . . .
H10 H 0.098082 0.611256 0.402407 0.056 Uiso 1 1 calc R U . . .
C1 C 0.5545(5) 0.2655(4) 0.5126(4) 0.0383(9) Uani 1 1 d . . . . .
C4 C 0.5570(5) -0.0401(4) 0.5766(4) 0.0406(10) Uani 1 1 d . . . . .
H4 H 0.595773 -0.067254 0.629428 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7674(6) 0.1316(5) 0.7256(4) 0.0506(11) Uani 1 1 d . . . . .
H5A H 0.819522 0.069717 0.681773 0.061 Uiso 1 1 calc R U . . .
H5B H 0.713387 0.087538 0.763716 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8621(6) 0.2429(6) 0.7979(4) 0.0535(12) Uani 1 1 d . . . . .
H6 H 0.929424 0.225142 0.842483 0.064 Uiso 1 1 calc R U . . .
C11 C -0.0602(5) 0.6000(5) 0.4839(4) 0.0473(11) Uani 1 1 d . . . . .
C20 C 0.4519(6) 0.3675(6) 0.7949(4) 0.0524(12) Uani 1 1 d . . . . .
H20 H 0.533863 0.344428 0.768632 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8646(6) 0.3628(6) 0.8081(5) 0.0583(13) Uani 1 1 d . . . . .
H7A H 0.799711 0.386361 0.765568 0.070 Uiso 1 1 calc R U . . .
H7B H 0.931224 0.427169 0.857972 0.070 Uiso 1 1 calc R U . . .
C12 C -0.0905(7) 0.7524(6) 0.3993(5) 0.0609(14) Uani 1 1 d . . . . .
H12A H -0.102903 0.682433 0.331545 0.073 Uiso 1 1 calc R U . . .
H12B H 0.005339 0.797754 0.414401 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1965(6) 0.7206(6) 0.7091(5) 0.0570(13) Uani 1 1 d . . . . .
H15 H 0.212770 0.764490 0.662581 0.068 Uiso 1 1 calc R U . . .
O7 O 0.7035(8) 0.8723(7) 0.9111(5) 0.121(2) Uani 1 1 d . . . . .
C21 C 0.4893(9) 0.2351(8) 0.8975(6) 0.081(2) Uani 1 1 d . . . . .
H21A H 0.490207 0.261292 0.972840 0.098 Uiso 1 1 calc R U . . .
H21B H 0.585326 0.251776 0.885280 0.098 Uiso 1 1 calc R U . . .
C13 C -0.1885(7) 0.8432(7) 0.3990(5) 0.0651(15) Uani 1 1 d . . . . .
H13 H -0.282894 0.814188 0.397918 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0059(7) 0.8388(7) 0.7545(5) 0.0692(16) Uani 1 1 d . . . . .
H17A H -0.089977 0.793461 0.738394 0.083 Uiso 1 1 calc R U . . .
H17B H 0.025661 0.865699 0.695774 0.083 Uiso 1 1 calc R U . . .
C16 C 0.0653(9) 0.6777(9) 0.8324(7) 0.089(2) Uani 1 1 d . . . . .
H16A H 0.072402 0.586026 0.797982 0.107 Uiso 1 1 calc R U . . .
H16B H -0.030096 0.683113 0.846955 0.107 Uiso 1 1 calc R U . . .
C24 C 0.2629(10) 0.3200(10) 0.8826(8) 0.054(2) Uani 0.5754 1 d D U P A 1
H24A H 0.204749 0.328859 0.824261 0.065 Uiso 0.5754 1 calc R U P A 1
H24B H 0.225322 0.239014 0.891651 0.065 Uiso 0.5754 1 calc R U P A 1
C19 C 0.0179(9) 0.9542(8) 0.8469(8) 0.102(3) Uani 1 1 d . . . . .
H19A H -0.043672 1.011271 0.833810 0.153 Uiso 1 1 calc R U . . .
H19B H 0.112838 0.999202 0.864116 0.153 Uiso 1 1 calc R U . . .
H19C H -0.007439 0.928972 0.904516 0.153 Uiso 1 1 calc R U . . .
C14 C -0.1542(9) 0.9599(8) 0.4002(7) 0.088(2) Uani 1 1 d . . . . .
H14A H -0.060751 0.992069 0.401355 0.106 Uiso 1 1 calc R U . . .
H14B H -0.222575 1.012700 0.399945 0.106 Uiso 1 1 calc R U . . .
C26 C 0.4395(11) 0.0957(10) 0.8509(9) 0.102(3) Uani 1 1 d . . . . .
H26A H 0.434033 0.068887 0.775972 0.153 Uiso 1 1 calc R U . . .
H26B H 0.348182 0.076403 0.868762 0.153 Uiso 1 1 calc R U . . .
H26C H 0.503110 0.049129 0.877117 0.153 Uiso 1 1 calc R U . . .
C18 C 0.1610(15) 0.7311(16) 0.9292(8) 0.159(6) Uani 1 1 d . . . . .
H18A H 0.247585 0.772027 0.917181 0.238 Uiso 1 1 calc R U . . .
H18B H 0.178705 0.661785 0.954679 0.238 Uiso 1 1 calc R U . . .
H18C H 0.120693 0.795066 0.980350 0.238 Uiso 1 1 calc R U . . .
C25 C 0.2614(19) 0.4293(18) 0.9765(10) 0.095(5) Uani 0.5754 1 d D U P A 1
H25A H 0.288605 0.509654 0.964549 0.142 Uiso 0.5754 1 calc R U P A 1
H25B H 0.325862 0.424354 1.032513 0.142 Uiso 0.5754 1 calc R U P A 1
H25C H 0.168592 0.426951 0.995362 0.142 Uiso 0.5754 1 calc R U P A 1
C23 C 0.2095(17) 0.341(2) 0.939(2) 0.096(6) Uani 0.4246 1 d D U P A 2
H23A H 0.156899 0.337475 0.874575 0.144 Uiso 0.4246 1 calc R U P A 2
H23B H 0.164912 0.387791 0.997117 0.144 Uiso 0.4246 1 calc R U P A 2
H23C H 0.213342 0.253968 0.938556 0.144 Uiso 0.4246 1 calc R U P A 2
C22 C 0.3470(16) 0.4076(16) 0.9496(11) 0.069(3) Uani 0.4246 1 d D U P A 2
H22A H 0.399746 0.420088 1.017190 0.083 Uiso 0.4246 1 calc R U P A 2
H22B H 0.345677 0.492466 0.941999 0.083 Uiso 0.4246 1 calc R 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 0.0181 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'
O O 0.0492 0.0322 '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
O2 Ce1 O2 71.90(11) . 2_666 ?
O2 Ce1 O9 115.18(10) . 2_666 ?
O2 Ce1 O4 138.17(12) . . ?
O2 Ce1 O4 84.67(14) 2_666 . ?
O2 Ce1 O6 103.30(14) . . ?
O2 Ce1 O5 170.95(13) . . ?
O8 Ce1 O2 71.66(11) 2_666 . ?
O8 Ce1 O2 72.10(10) 2_666 2_666 ?
O8 Ce1 O9 109.51(12) 2_666 2_666 ?
O8 Ce1 O4 68.29(13) 2_666 . ?
O8 Ce1 O6 144.09(13) 2_666 . ?
O8 Ce1 O5 112.33(15) 2_666 . ?
O1 Ce1 O2 73.90(10) . 2_666 ?
O1 Ce1 O2 69.06(11) . . ?
O1 Ce1 O8 134.11(10) . 2_666 ?
O1 Ce1 O9 68.59(12) . 2_666 ?
O1 Ce1 O4 137.07(15) . . ?
O1 Ce1 O6 69.21(12) . . ?
O1 Ce1 O5 110.13(15) . . ?
O9 Ce1 O2 50.58(10) 2_666 2_666 ?
O9 Ce1 O4 69.04(15) 2_666 . ?
O3 Ce1 O2 91.66(13) . . ?
O3 Ce1 O2 144.51(11) . 2_666 ?
O3 Ce1 O8 72.91(12) . 2_666 ?
O3 Ce1 O1 130.19(14) . . ?
O3 Ce1 O9 152.71(14) . 2_666 ?
O3 Ce1 O4 87.91(17) . . ?
O3 Ce1 O6 71.72(13) . . ?
O3 Ce1 O5 82.11(16) . . ?
O6 Ce1 O2 141.70(11) . 2_666 ?
O6 Ce1 O9 104.72(14) . 2_666 ?
O6 Ce1 O4 116.09(16) . . ?
O6 Ce1 O5 68.56(17) . . ?
O5 Ce1 O2 116.86(14) . 2_666 ?
O5 Ce1 O9 71.77(14) . 2_666 ?
O5 Ce1 O4 48.57(16) . . ?
Ce1 O2 Ce1 108.10(11) . 2_666 ?
C8 O2 Ce1 138.5(3) . . ?
C8 O2 Ce1 92.9(3) . 2_666 ?
C1 O8 Ce1 135.5(3) . 2_666 ?
C3 O10 C5 117.7(4) . . ?
C1 O1 Ce1 138.2(3) . . ?
C8 O9 Ce1 94.0(3) . 2_666 ?
C11 O11 C12 119.0(4) . . ?
N1 O4 Ce1 96.6(4) . . ?
C15 O3 Ce1 140.0(4) . . ?
C20 O6 Ce1 129.3(4) . . ?
C3 C2 C1 123.4(4) . . ?
C4 C2 C3 119.3(4) 2_656 . ?
C4 C2 C1 117.2(4) 2_656 . ?
N1 O5 Ce1 98.1(3) . . ?
C15 N3 C17 124.0(5) . . ?
C15 N3 C16 118.7(5) . . ?
C17 N3 C16 116.9(5) . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 C11 120.6(4) . 2_566 ?
C11 C9 C8 120.9(4) 2_566 . ?
O2 C8 Ce1 61.3(2) . 2_666 ?
O2 C8 C9 118.7(4) . . ?
O9 C8 Ce1 61.0(2) . 2_666 ?
O9 C8 O2 121.9(4) . . ?
O9 C8 C9 119.4(4) . . ?
C9 C8 Ce1 170.3(3) . 2_666 ?
O10 C3 C2 116.8(4) . . ?
O10 C3 C4 122.8(4) . . ?
C4 C3 C2 120.5(4) . . ?
C20 N2 C21 122.1(5) . . ?
C20 N2 C24 118.9(6) . . ?
C20 N2 C22 114.3(8) . . ?
C21 N2 C24 118.1(6) . . ?
C21 N2 C22 110.2(8) . . ?
O4 N1 Ce1 59.5(3) . . ?
O4 N1 O5 116.3(5) . . ?
O5 N1 Ce1 57.1(3) . . ?
O7 N1 Ce1 173.2(6) . . ?
O7 N1 O4 123.1(7) . . ?
O7 N1 O5 120.5(7) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
O8 C1 O1 126.3(4) . . ?
O8 C1 C2 116.9(4) . . ?
O1 C1 C2 116.7(4) . . ?
C2 C4 H4 119.9 2_656 . ?
C3 C4 C2 120.2(4) . 2_656 ?
C3 C4 H4 119.9 . . ?
O10 C5 H5A 110.1 . . ?
O10 C5 H5B 110.1 . . ?
O10 C5 C6 108.0(4) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C5 C6 H6 116.3 . . ?
C7 C6 C5 127.5(5) . . ?
C7 C6 H6 116.3 . . ?
O11 C11 C9 117.0(4) . 2_566 ?
O11 C11 C10 124.1(5) . . ?
C10 C11 C9 118.8(5) . 2_566 ?
O6 C20 N2 126.5(5) . . ?
O6 C20 H20 116.7 . . ?
N2 C20 H20 116.7 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
O11 C12 H12A 110.5 . . ?
O11 C12 H12B 110.5 . . ?
O11 C12 C13 106.4(5) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
O3 C15 N3 124.4(5) . . ?
O3 C15 H15 117.8 . . ?
N3 C15 H15 117.8 . . ?
N2 C21 H21A 108.4 . . ?
N2 C21 H21B 108.4 . . ?
N2 C21 C26 115.3(8) . . ?
H21A C21 H21B 107.5 . . ?
C26 C21 H21A 108.4 . . ?
C26 C21 H21B 108.4 . . ?
C12 C13 H13 117.7 . . ?
C14 C13 C12 124.6(7) . . ?
C14 C13 H13 117.7 . . ?
N3 C17 H17A 108.8 . . ?
N3 C17 H17B 108.8 . . ?
N3 C17 C19 114.0(6) . . ?
H17A C17 H17B 107.7 . . ?
C19 C17 H17A 108.8 . . ?
C19 C17 H17B 108.8 . . ?
N3 C16 H16A 109.7 . . ?
N3 C16 H16B 109.7 . . ?
N3 C16 C18 110.0(9) . . ?
H16A C16 H16B 108.2 . . ?
C18 C16 H16A 109.7 . . ?
C18 C16 H16B 109.7 . . ?
N2 C24 H24A 109.8 . . ?
N2 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 N2 109.4(10) . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
N2 C22 H22A 111.0 . . ?
N2 C22 H22B 111.0 . . ?
C23 C22 N2 103.6(14) . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
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 O2 2.584(3) 2_666 ?
Ce1 O2 2.514(3) . ?
Ce1 O8 2.454(3) 2_666 ?
Ce1 O1 2.454(3) . ?
Ce1 O9 2.581(4) 2_666 ?
Ce1 O4 2.626(5) . ?
Ce1 O3 2.443(4) . ?
Ce1 O6 2.519(4) . ?
Ce1 O5 2.569(5) . ?
O2 C8 1.282(6) . ?
O8 C1 1.246(6) . ?
O10 C3 1.376(6) . ?
O10 C5 1.428(6) . ?
O1 C1 1.257(6) . ?
O9 C8 1.242(6) . ?
O11 C11 1.363(6) . ?
O11 C12 1.426(6) . ?
O4 N1 1.235(7) . ?
O3 C15 1.230(7) . ?
O6 C20 1.227(7) . ?
C2 C3 1.394(6) . ?
C2 C1 1.505(6) . ?
C2 C4 1.388(7) 2_656 ?
O5 N1 1.281(8) . ?
N3 C15 1.309(7) . ?
N3 C17 1.455(7) . ?
N3 C16 1.466(8) . ?
C9 C8 1.507(6) . ?
C9 C10 1.374(7) . ?
C9 C11 1.397(7) 2_566 ?
C3 C4 1.382(7) . ?
N2 C20 1.302(7) . ?
N2 C21 1.452(8) . ?
N2 C24 1.523(10) . ?
N2 C22 1.567(14) . ?
N1 O7 1.211(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(7) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.466(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.297(8) . ?
C20 H20 0.9500 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.485(8) . ?
C15 H15 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C26 1.475(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.303(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C19 1.471(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C18 1.470(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.465(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.442(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O2 C8 Ce1 121.7(4) . . . 2_666 ?
Ce1 O2 C8 O9 130.0(4) . . . . ?
Ce1 O2 C8 O9 8.3(5) 2_666 . . . ?
Ce1 O2 C8 C9 -47.2(6) . . . . ?
Ce1 O2 C8 C9 -168.9(4) 2_666 . . . ?
Ce1 O8 C1 O1 -35.4(8) 2_666 . . . ?
Ce1 O8 C1 C2 141.4(3) 2_666 . . . ?
Ce1 O1 C1 O8 23.2(8) . . . . ?
Ce1 O1 C1 C2 -153.6(3) . . . . ?
Ce1 O9 C8 O2 -8.3(5) 2_666 . . . ?
Ce1 O9 C8 C9 168.9(4) 2_666 . . . ?
Ce1 O4 N1 O5 -6.3(6) . . . . ?
Ce1 O4 N1 O7 172.6(7) . . . . ?
Ce1 O3 C15 N3 -169.0(5) . . . . ?
Ce1 O6 C20 N2 173.0(5) . . . . ?
Ce1 O5 N1 O4 6.4(6) . . . . ?
Ce1 O5 N1 O7 -172.5(7) . . . . ?
O10 C3 C4 C2 -178.3(4) . . . 2_656 ?
O10 C5 C6 C7 2.0(9) . . . . ?
O11 C12 C13 C14 131.1(8) . . . . ?
C2 C3 C4 C2 0.8(8) . . . 2_656 ?
C9 C10 C11 O11 174.9(5) . . . . ?
C9 C10 C11 C9 -1.0(9) . . . 2_566 ?
C8 C9 C10 C11 -177.0(5) . . . . ?
C3 O10 C5 C6 174.1(4) . . . . ?
C3 C2 C1 O8 134.8(5) . . . . ?
C3 C2 C1 O1 -48.0(6) . . . . ?
C10 C9 C8 O2 127.5(5) . . . . ?
C10 C9 C8 O9 -49.7(7) . . . . ?
C1 C2 C3 O10 -4.4(7) . . . . ?
C1 C2 C3 C4 176.5(4) . . . . ?
C4 C2 C3 O10 178.3(4) 2_656 . . . ?
C4 C2 C3 C4 -0.8(8) 2_656 . . . ?
C4 C2 C1 O8 -47.9(6) 2_656 . . . ?
C4 C2 C1 O1 129.3(5) 2_656 . . . ?
C5 O10 C3 C2 -162.3(5) . . . . ?
C5 O10 C3 C4 16.8(7) . . . . ?
C11 O11 C12 C13 169.5(5) . . . . ?
C11 C9 C8 O2 -50.4(6) 2_566 . . . ?
C11 C9 C8 O9 132.3(5) 2_566 . . . ?
C11 C9 C10 C11 1.0(9) 2_566 . . . ?
C20 N2 C21 C26 -103.3(9) . . . . ?
C20 N2 C24 C25 -96.3(11) . . . . ?
C20 N2 C22 C23 121.3(14) . . . . ?
C12 O11 C11 C9 -163.1(5) . . . 2_566 ?
C12 O11 C11 C10 21.0(9) . . . . ?
C15 N3 C17 C19 -116.0(8) . . . . ?
C15 N3 C16 C18 81.9(9) . . . . ?
C21 N2 C20 O6 -174.8(7) . . . . ?
C21 N2 C24 C25 94.0(11) . . . . ?
C21 N2 C22 C23 -96.7(15) . . . . ?
C17 N3 C15 O3 -176.2(6) . . . . ?
C17 N3 C16 C18 -104.9(8) . . . . ?
C16 N3 C15 O3 -3.5(11) . . . . ?
C16 N3 C17 C19 71.1(9) . . . . ?
C24 N2 C20 O6 15.9(11) . . . . ?
C24 N2 C21 C26 66.1(9) . . . . ?
C22 N2 C20 O6 -37.9(11) . . . . ?
C22 N2 C21 C26 118.2(9) . . . . ?
