#------------------------------------------------------------------------------
#$Date: 2022-08-16 00:34:33 +0200 (Tue 16 de Aug de 2022) $
#$Revision: 277248 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/53/7245313.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_7245313
loop_
_publ_author_name
'Wang, Xiong'
'Xu, Qi-Wei'
'Wei, Ming Ming'
'Chen, Jingyao'
'Wang, Honghao'
'Li, Xia'
_publ_section_title
;
 Lanthanide ternary mixed-ligand coordination polymers as fluorescent
 sensors for the sensitive and selective detection of chlorogenic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00954D
_journal_year                    2022
_chemical_formula_moiety         'C29 H19 Ce N5 O7'
_chemical_formula_sum            'C29 H19 Ce N5 O7'
_chemical_formula_weight         689.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0169(2)
_cell_length_b                   17.3406(5)
_cell_length_c                   18.8595(6)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.769
_cell_measurement_theta_min      3.023
_cell_volume                     2621.08(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41491
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.980
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0755 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8843.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0365
_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)+(0.0380P)²+2.4790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4586
_reflns_number_total             6040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00954d2.cif
_cod_data_source_block           222_CCDC2
_cod_database_code               7245313
_shelx_shelxl_version_number     2016/6
_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   0.662
_shelx_estimated_absorpt_t_min   0.633
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C14(H14), C4(H4), C11(H11), C12(H12), C19(H19), C7(H7), C3(H3),
 C6(H6), C15(H15), C28(H28), C17(H17), C24(H24), C27(H27), C26(H26), C25(H25),
 C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.18474(2) 0.45821(2) 0.39936(2) 0.02060(7) Uani 1 1 d . . . . .
O7 O -0.1076(3) 0.51233(18) 0.36386(14) 0.0350(7) Uani 1 1 d . . . . .
H7A H -0.138502 0.493164 0.324088 0.053 Uiso 1 1 d GR . . . .
H7B H -0.100283 0.560569 0.355989 0.053 Uiso 1 1 d GR . . . .
O5 O 0.4741(3) 0.50736(17) 0.40801(13) 0.0323(6) Uani 1 1 d . . . . .
O3 O 0.6605(4) -0.33466(16) 0.57936(16) 0.0453(8) Uani 1 1 d . . . . .
O1 O -0.0089(3) 0.38770(16) 0.46957(16) 0.0406(7) Uani 1 1 d . . . . .
O6 O 0.3054(3) 0.46432(15) 0.52289(13) 0.0296(6) Uani 1 1 d . . . . .
O2 O -0.1615(4) 0.40609(15) 0.56413(15) 0.0378(7) Uani 1 1 d . . . . .
O4 O 0.5905(3) -0.36912(15) 0.68668(14) 0.0313(6) Uani 1 1 d . . . . .
N5 N 0.2278(4) 0.51723(17) 0.27106(16) 0.0251(7) Uani 1 1 d . . . . .
N2 N 0.1938(4) -0.00699(17) 0.72758(16) 0.0243(7) Uani 1 1 d . . . . .
N3 N 0.1853(4) 0.01113(17) 0.60848(16) 0.0236(7) Uani 1 1 d . . . . .
N1 N 0.1124(4) 0.05914(16) 0.71054(16) 0.0236(7) Uani 1 1 d . . . . .
H1 H 0.068912 0.090016 0.740626 0.028 Uiso 1 1 calc R . . . .
C14 C 0.4027(6) -0.2162(2) 0.5852(2) 0.0370(10) Uani 1 1 d . . . . .
H14 H 0.401825 -0.241198 0.541622 0.044 Uiso 1 1 calc R . . . .
C16 C 0.5840(5) -0.3228(2) 0.6356(2) 0.0278(9) Uani 1 1 d . . . . .
C2 C -0.0435(4) 0.2834(2) 0.54881(18) 0.0215(8) Uani 1 1 d . . . . .
N4 N 0.0462(4) 0.38536(18) 0.28694(17) 0.0304(8) Uani 1 1 d . . . . .
C4 C -0.0761(5) 0.1844(2) 0.6372(2) 0.0266(8) Uani 1 1 d . . . . .
H4 H -0.128576 0.166508 0.677485 0.032 Uiso 1 1 calc R . . . .
C9 C 0.2344(4) -0.03407(19) 0.66442(19) 0.0216(8) Uani 1 1 d . . . . .
C1 C -0.0749(4) 0.3647(2) 0.5256(2) 0.0245(8) Uani 1 1 d . . . . .
C11 C 0.4086(5) -0.1410(2) 0.7131(2) 0.0299(9) Uani 1 1 d . . . . .
H11 H 0.412474 -0.115724 0.756581 0.036 Uiso 1 1 calc R . . . .
C12 C 0.4887(5) -0.2105(2) 0.7059(2) 0.0307(9) Uani 1 1 d . . . . .
H12 H 0.544226 -0.232071 0.744922 0.037 Uiso 1 1 calc R . . . .
C19 C -0.0668(6) 0.3009(3) 0.1692(3) 0.0531(13) Uani 1 1 d . . . . .
H19 H -0.102891 0.271893 0.130351 0.064 Uiso 1 1 calc R . . . .
C13 C 0.4882(5) -0.2488(2) 0.6421(2) 0.0246(8) Uani 1 1 d . . . . .
C8 C 0.1093(4) 0.0696(2) 0.64021(19) 0.0206(8) Uani 1 1 d . . . . .
C7 C 0.0712(5) 0.2370(2) 0.5156(2) 0.0305(9) Uani 1 1 d . . . . .
H7 H 0.120140 0.253787 0.474117 0.037 Uiso 1 1 calc R . . . .
C29 C 0.5477(5) 0.5121(2) 0.46660(19) 0.0248(8) Uani 1 1 d . . . . .
C3 C -0.1186(5) 0.2555(2) 0.6091(2) 0.0276(9) Uani 1 1 d . . . . .
H3 H -0.199075 0.285134 0.631024 0.033 Uiso 1 1 calc R . . . .
C6 C 0.1135(5) 0.1660(2) 0.5436(2) 0.0309(9) Uani 1 1 d . . . . .
H6 H 0.189847 0.135203 0.520348 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3225(4) -0.10813(19) 0.65650(19) 0.0215(8) Uani 1 1 d . . . . .
C5 C 0.0445(4) 0.13980(19) 0.60566(18) 0.0206(8) Uani 1 1 d . . . . .
C22 C 0.1707(5) 0.4799(2) 0.2115(2) 0.0269(9) Uani 1 1 d . . . . .
C15 C 0.3185(5) -0.1472(2) 0.5917(2) 0.0357(10) Uani 1 1 d . . . . .
H15 H 0.259209 -0.126888 0.553035 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0758(5) 0.4104(2) 0.2203(2) 0.0284(9) Uani 1 1 d . . . . .
C28 C 0.3183(5) 0.5801(2) 0.2632(2) 0.0327(9) Uani 1 1 d . . . . .
H28 H 0.357864 0.605581 0.303530 0.039 Uiso 1 1 calc R . . . .
C17 C -0.0404(5) 0.3209(3) 0.2941(3) 0.0438(11) Uani 1 1 d . . . . .
H17 H -0.064558 0.304288 0.339643 0.053 Uiso 1 1 calc R . . . .
C20 C 0.0196(5) 0.3702(3) 0.1594(2) 0.0396(11) Uani 1 1 d . . . . .
C23 C 0.2056(5) 0.5061(3) 0.1433(2) 0.0357(10) Uani 1 1 d . . . . .
C24 C 0.1435(6) 0.4641(3) 0.0831(2) 0.0499(13) Uani 1 1 d . . . . .
H24 H 0.165066 0.482071 0.037789 0.060 Uiso 1 1 calc R . . . .
C27 C 0.3572(6) 0.6099(3) 0.1967(3) 0.0452(12) Uani 1 1 d . . . . .
H27 H 0.420898 0.654517 0.193133 0.054 Uiso 1 1 calc R . . . .
C26 C 0.3010(6) 0.5732(3) 0.1379(2) 0.0453(12) Uani 1 1 d . . . . .
H26 H 0.325916 0.592563 0.093401 0.054 Uiso 1 1 calc R . . . .
C25 C 0.0553(6) 0.3995(3) 0.0906(2) 0.0495(13) Uani 1 1 d . . . . .
H25 H 0.016393 0.373286 0.050468 0.059 Uiso 1 1 calc R . . . .
C18 C -0.0976(6) 0.2765(3) 0.2363(3) 0.0599(15) Uani 1 1 d . . . . .
H18 H -0.155761 0.230879 0.243669 0.072 Uiso 1 1 calc R . . . .
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
O7 Ce1 O4 128.11(8) . 3_656 ?
O7 Ce1 N5 76.22(9) . . ?
O7 Ce1 C16 140.00(10) . 3_656 ?
O7 Ce1 N4 67.21(9) . . ?
O5 Ce1 O7 137.03(10) . . ?
O5 Ce1 O3 79.84(10) . 3_656 ?
O5 Ce1 O6 65.34(8) . . ?
O5 Ce1 O4 68.04(8) . 3_656 ?
O5 Ce1 N5 77.63(9) . . ?
O5 Ce1 C16 73.00(10) . 3_656 ?
O5 Ce1 N4 125.73(9) . . ?
O3 Ce1 O7 142.31(10) 3_656 . ?
O3 Ce1 O6 73.02(9) 3_656 . ?
O3 Ce1 O4 47.26(8) 3_656 3_656 ?
O3 Ce1 N5 113.65(9) 3_656 . ?
O3 Ce1 C16 23.23(9) 3_656 3_656 ?
O3 Ce1 N4 85.31(10) 3_656 . ?
O1 Ce1 O7 74.63(9) . . ?
O1 Ce1 O5 139.23(9) . . ?
O1 Ce1 O3 78.47(9) . 3_656 ?
O1 Ce1 O6 75.45(9) . . ?
O1 Ce1 O2 106.19(10) . 3_566 ?
O1 Ce1 O4 117.14(9) . 3_656 ?
O1 Ce1 N5 142.99(10) . . ?
O1 Ce1 C16 97.49(10) . 3_656 ?
O1 Ce1 N4 86.28(10) . . ?
O6 Ce1 O7 123.43(8) . . ?
O6 Ce1 O4 108.17(8) . 3_656 ?
O6 Ce1 N5 140.85(9) . . ?
O6 Ce1 C16 90.57(9) . 3_656 ?
O6 Ce1 N4 153.90(9) . . ?
O2 Ce1 O7 69.68(10) 3_566 . ?
O2 Ce1 O5 74.28(10) 3_566 . ?
O2 Ce1 O3 144.51(10) 3_566 3_656 ?
O2 Ce1 O6 74.29(9) 3_566 . ?
O2 Ce1 O4 135.94(9) 3_566 3_656 ?
O2 Ce1 N5 84.19(9) 3_566 . ?
O2 Ce1 C16 147.24(10) 3_566 3_656 ?
O2 Ce1 N4 129.66(9) 3_566 . ?
O4 Ce1 C16 24.03(8) 3_656 3_656 ?
N5 Ce1 O4 66.41(8) . 3_656 ?
N5 Ce1 C16 90.42(10) . 3_656 ?
N5 Ce1 N4 61.47(10) . . ?
N4 Ce1 O4 63.80(8) . 3_656 ?
N4 Ce1 C16 73.25(10) . 3_656 ?
Ce1 O7 H7A 109.2 . . ?
Ce1 O7 H7B 109.6 . . ?
H7A O7 H7B 104.4 . . ?
C29 O5 Ce1 120.4(2) . . ?
C16 O3 Ce1 104.8(2) . 3_656 ?
C1 O1 Ce1 156.4(3) . . ?
C29 O6 Ce1 120.0(2) 3_666 . ?
C1 O2 Ce1 139.6(3) . 3_566 ?
C16 O4 Ce1 85.8(2) . 3_656 ?
C22 N5 Ce1 121.2(2) . . ?
C28 N5 Ce1 120.3(3) . . ?
C28 N5 C22 118.2(3) . . ?
C9 N2 N1 102.3(3) . . ?
C8 N3 C9 102.5(3) . . ?
N2 N1 H1 124.8 . . ?
C8 N1 N2 110.3(3) . . ?
C8 N1 H1 124.8 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.5(4) . . ?
O3 C16 Ce1 51.96(18) . 3_656 ?
O3 C16 O4 122.1(3) . . ?
O3 C16 C13 118.1(3) . . ?
O4 C16 Ce1 70.18(19) . 3_656 ?
O4 C16 C13 119.7(3) . . ?
C13 C16 Ce1 169.3(3) . 3_656 ?
C7 C2 C1 121.6(3) . . ?
C7 C2 C3 118.4(3) . . ?
C3 C2 C1 119.7(3) . . ?
C21 N4 Ce1 120.2(2) . . ?
C17 N4 Ce1 121.6(3) . . ?
C17 N4 C21 118.0(4) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
N2 C9 N3 114.7(3) . . ?
N2 C9 C10 121.8(3) . . ?
N3 C9 C10 123.5(3) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 O1 124.0(4) . . ?
O2 C1 C2 117.7(3) . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(5) . . ?
C14 C13 C16 122.1(3) . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C16 119.6(3) . . ?
N3 C8 N1 110.1(3) . . ?
N3 C8 C5 126.3(3) . . ?
N1 C8 C5 123.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
O5 C29 O6 125.8(3) . 3_666 ?
O5 C29 C29 118.2(4) . 3_666 ?
O6 C29 C29 116.0(4) 3_666 3_666 ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 C15 118.5(3) . . ?
C15 C10 C9 120.6(3) . . ?
C4 C5 C8 121.0(3) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C8 120.2(3) . . ?
N5 C22 C21 118.1(3) . . ?
N5 C22 C23 122.2(4) . . ?
C23 C22 C21 119.7(4) . . ?
C14 C15 C10 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
N4 C21 C22 118.7(3) . . ?
N4 C21 C20 122.5(4) . . ?
C20 C21 C22 118.8(4) . . ?
N5 C28 H28 118.6 . . ?
N5 C28 C27 122.8(4) . . ?
C27 C28 H28 118.6 . . ?
N4 C17 H17 118.5 . . ?
N4 C17 C18 123.1(5) . . ?
C18 C17 H17 118.5 . . ?
C19 C20 C21 117.7(4) . . ?
C19 C20 C25 122.4(4) . . ?
C21 C20 C25 119.8(4) . . ?
C22 C23 C24 119.4(4) . . ?
C26 C23 C22 117.3(4) . . ?
C26 C23 C24 123.2(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C28 C27 H27 120.5 . . ?
C26 C27 C28 119.0(4) . . ?
C26 C27 H27 120.5 . . ?
C23 C26 H26 119.8 . . ?
C27 C26 C23 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
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 O7 2.597(3) . ?
Ce1 O5 2.474(3) . ?
Ce1 O3 2.503(3) 3_656 ?
Ce1 O1 2.399(3) . ?
Ce1 O6 2.504(2) . ?
Ce1 O2 2.460(3) 3_566 ?
Ce1 O4 2.899(3) 3_656 ?
Ce1 N5 2.657(3) . ?
Ce1 C16 3.073(4) 3_656 ?
Ce1 N4 2.686(3) . ?
O7 H7A 0.8520 . ?
O7 H7B 0.8519 . ?
O5 C29 1.243(4) . ?
O3 C16 1.254(4) . ?
O1 C1 1.258(4) . ?
O6 C29 1.258(4) 3_666 ?
O2 C1 1.245(4) . ?
O4 C16 1.255(4) . ?
N5 C22 1.365(5) . ?
N5 C28 1.319(5) . ?
N2 N1 1.354(4) . ?
N2 C9 1.328(4) . ?
N3 C9 1.365(4) . ?
N3 C8 1.332(4) . ?
N1 H1 0.8600 . ?
N1 C8 1.338(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(5) . ?
C14 C15 1.379(5) . ?
C16 C13 1.502(5) . ?
C2 C1 1.496(5) . ?
C2 C7 1.383(5) . ?
C2 C3 1.386(5) . ?
N4 C21 1.356(5) . ?
N4 C17 1.325(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(5) . ?
C4 C5 1.383(5) . ?
C9 C10 1.475(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C11 C10 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.401(7) . ?
C19 C18 1.362(7) . ?
C8 C5 1.470(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.379(5) . ?
C29 C29 1.547(7) 3_666 ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(5) . ?
C10 C15 1.398(5) . ?
C22 C21 1.437(6) . ?
C22 C23 1.399(5) . ?
C15 H15 0.9300 . ?
C21 C20 1.410(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.398(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(7) . ?
C20 C25 1.429(6) . ?
C23 C24 1.429(6) . ?
C23 C26 1.397(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.333(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.348(6) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C18 H18 0.9300 . ?
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 O5 C29 O6 179.6(3) . . . 3_666 ?
Ce1 O5 C29 C29 -1.1(6) . . . 3_666 ?
Ce1 O3 C16 O4 -2.0(5) 3_656 . . . ?
Ce1 O3 C16 C13 175.3(3) 3_656 . . . ?
Ce1 O1 C1 O2 71.3(8) . . . . ?
Ce1 O1 C1 C2 -106.7(6) . . . . ?
Ce1 O2 C1 O1 -31.4(6) 3_566 . . . ?
Ce1 O2 C1 C2 146.6(3) 3_566 . . . ?
Ce1 O4 C16 O3 1.7(4) 3_656 . . . ?
Ce1 O4 C16 C13 -175.6(3) 3_656 . . . ?
Ce1 N5 C22 C21 4.5(4) . . . . ?
Ce1 N5 C22 C23 -173.8(3) . . . . ?
Ce1 N5 C28 C27 174.3(3) . . . . ?
Ce1 C16 C13 C14 57.4(16) 3_656 . . . ?
Ce1 C16 C13 C12 -120.6(14) 3_656 . . . ?
Ce1 N4 C21 C22 -5.0(4) . . . . ?
Ce1 N4 C21 C20 173.8(3) . . . . ?
Ce1 N4 C17 C18 -172.2(3) . . . . ?
O3 C16 C13 C14 37.1(6) . . . . ?
O3 C16 C13 C12 -140.9(4) . . . . ?
O4 C16 C13 C14 -145.5(4) . . . . ?
O4 C16 C13 C12 36.5(5) . . . . ?
N5 C22 C21 N4 0.4(5) . . . . ?
N5 C22 C21 C20 -178.4(3) . . . . ?
N5 C22 C23 C24 179.4(4) . . . . ?
N5 C22 C23 C26 -0.5(6) . . . . ?
N5 C28 C27 C26 -0.3(7) . . . . ?
N2 N1 C8 N3 0.9(4) . . . . ?
N2 N1 C8 C5 -173.8(3) . . . . ?
N2 C9 C10 C11 -19.2(5) . . . . ?
N2 C9 C10 C15 159.8(4) . . . . ?
N3 C9 C10 C11 162.2(4) . . . . ?
N3 C9 C10 C15 -18.8(5) . . . . ?
N3 C8 C5 C4 159.1(4) . . . . ?
N3 C8 C5 C6 -26.4(6) . . . . ?
N1 N2 C9 N3 0.6(4) . . . . ?
N1 N2 C9 C10 -178.2(3) . . . . ?
N1 C8 C5 C4 -27.1(5) . . . . ?
N1 C8 C5 C6 147.4(4) . . . . ?
C2 C7 C6 C5 -0.8(6) . . . . ?
N4 C21 C20 C19 -1.3(6) . . . . ?
N4 C21 C20 C25 -179.8(4) . . . . ?
N4 C17 C18 C19 -1.6(7) . . . . ?
C9 N2 N1 C8 -0.9(4) . . . . ?
C9 N3 C8 N1 -0.4(4) . . . . ?
C9 N3 C8 C5 174.0(3) . . . . ?
C9 C10 C15 C14 179.5(4) . . . . ?
C1 C2 C7 C6 171.6(4) . . . . ?
C1 C2 C3 C4 -171.6(3) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C11 C12 C13 C16 177.1(4) . . . . ?
C11 C10 C15 C14 -1.4(6) . . . . ?
C12 C11 C10 C9 179.1(4) . . . . ?
C12 C11 C10 C15 0.1(6) . . . . ?
C19 C20 C25 C24 -177.3(4) . . . . ?
C13 C14 C15 C10 1.7(7) . . . . ?
C8 N3 C9 N2 -0.1(4) . . . . ?
C8 N3 C9 C10 178.6(3) . . . . ?
C7 C2 C1 O1 8.2(5) . . . . ?
C7 C2 C1 O2 -169.9(4) . . . . ?
C7 C2 C3 C4 2.4(6) . . . . ?
C7 C6 C5 C4 3.8(6) . . . . ?
C7 C6 C5 C8 -170.9(4) . . . . ?
C3 C2 C1 O1 -178.0(4) . . . . ?
C3 C2 C1 O2 3.9(5) . . . . ?
C3 C2 C7 C6 -2.3(6) . . . . ?
C3 C4 C5 C8 171.0(3) . . . . ?
C3 C4 C5 C6 -3.6(6) . . . . ?
C10 C11 C12 C13 1.2(6) . . . . ?
C5 C4 C3 C2 0.6(6) . . . . ?
C22 N5 C28 C27 0.3(6) . . . . ?
C22 C21 C20 C19 177.4(4) . . . . ?
C22 C21 C20 C25 -1.1(6) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C22 C23 C26 C27 0.5(6) . . . . ?
C15 C14 C13 C16 -178.5(4) . . . . ?
C15 C14 C13 C12 -0.4(6) . . . . ?
C21 N4 C17 C18 2.2(6) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C21 C22 C23 C26 -178.8(4) . . . . ?
C21 C20 C25 C24 1.1(7) . . . . ?
C28 N5 C22 C21 178.5(3) . . . . ?
C28 N5 C22 C23 0.1(5) . . . . ?
C28 C27 C26 C23 -0.1(7) . . . . ?
C17 N4 C21 C22 -179.5(3) . . . . ?
C17 N4 C21 C20 -0.7(5) . . . . ?
C20 C19 C18 C17 -0.6(7) . . . . ?
C23 C22 C21 N4 178.8(3) . . . . ?
C23 C22 C21 C20 0.0(5) . . . . ?
C23 C24 C25 C20 0.0(7) . . . . ?
C24 C23 C26 C27 -179.4(4) . . . . ?
C26 C23 C24 C25 178.8(4) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C18 C19 C20 C25 -179.6(4) . . . . ?
