#------------------------------------------------------------------------------
#$Date: 2018-11-22 01:52:04 +0200 (Thu, 22 Nov 2018) $
#$Revision: 212093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/18/7231851.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_7231851
loop_
_publ_author_name
'wang, tao'
'Huang, Kun'
'Peng, Mengni'
'Li, Xianglin'
'Han, Defang'
'jing, linhai'
'Qin, Dabin'
_publ_section_title
;
 Metal-Organic Frameworks Based on Tetraphenylpyrazine Derived
 Tetracarboxylic Acid for Electrocatalytic Hydrogen Evolution Reaction and
 NACs Sensing
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE01868E
_journal_year                    2018
_chemical_formula_moiety         'C32 H19 Ce N2 O9'
_chemical_formula_sum            'C32 H19 Ce N2 O9'
_chemical_formula_weight         715.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-04-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-05-29 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.448(4)
_cell_angle_beta                 108.756(7)
_cell_angle_gamma                98.885(7)
_cell_formula_units_Z            2
_cell_length_a                   10.124(2)
_cell_length_b                   11.220(2)
_cell_length_c                   15.330(3)
_cell_measurement_reflns_used    5631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_cell_volume                     1604.5(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         2.142
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.3108
_exptl_absorpt_correction_T_min  0.2133
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0220
_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)+(0.0383P)²+1.4672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6146
_reflns_number_total             6585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01868e2.cif
_cod_data_source_block           mo_20161103ce_0m-auto_sq
_cod_original_cell_volume        1604.4(6)
_cod_database_code               7231851
_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 O(H) groups, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_shelx_shelxl_version_number     2014/7
_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
Ce1 Ce 0.69937(2) 0.46827(2) 0.51079(2) 0.01810(6) Uani 1 1 d .
O1 O 0.9162(2) 0.3983(2) 0.60794(16) 0.0355(5) Uani 1 1 d .
O2 O 0.7330(3) 0.2467(2) 0.53319(15) 0.0366(5) Uani 1 1 d .
O3 O 0.9032(3) 0.6170(2) 0.49833(19) 0.0462(6) Uani 1 1 d .
H3A H 0.8792 0.6875 0.4893 0.069 Uiso 1 1 d GR
H3B H 0.9273 0.5886 0.4514 0.069 Uiso 1 1 d GR
O4 O 0.4442(2) 0.36999(17) 0.44422(13) 0.0245(4) Uani 1 1 d .
O5 O 0.2219(2) 0.3543(2) 0.35317(16) 0.0390(6) Uani 1 1 d .
O6 O 0.6179(2) 0.4027(2) -0.36156(15) 0.0330(5) Uani 1 1 d .
O7 O 0.4035(2) 0.4361(2) -0.36925(14) 0.0303(5) Uani 1 1 d .
O8 O 0.7151(3) 0.4751(3) 1.25771(18) 0.0534(7) Uani 1 1 d .
H8 H 0.6816 0.5134 1.2913 0.080 Uiso 1 1 calc GR
O9 O 0.7677(3) 0.3714(2) 1.37621(15) 0.0362(5) Uani 1 1 d .
N1 N 0.9523(3) 0.1037(2) 0.98379(16) 0.0243(5) Uani 1 1 d .
N2 N 0.4597(3) 0.1121(2) 0.00137(17) 0.0261(5) Uani 1 1 d .
C1 C 0.8469(3) 0.2901(3) 0.6011(2) 0.0286(6) Uani 1 1 d .
C2 C 0.8968(3) 0.2200(3) 0.6787(2) 0.0268(6) Uani 1 1 d .
C3 C 0.8273(4) 0.1008(3) 0.6716(2) 0.0351(7) Uani 1 1 d .
H3 H 0.7566 0.0611 0.6158 0.042 Uiso 1 1 calc R
C4 C 0.8632(4) 0.0405(3) 0.7478(2) 0.0341(7) Uani 1 1 d .
H4 H 0.8181 -0.0402 0.7421 0.041 Uiso 1 1 calc R
C5 C 0.9660(3) 0.0998(3) 0.83216(19) 0.0235(6) Uani 1 1 d .
C6 C 0.9895(3) 0.0421(3) 0.91871(19) 0.0239(6) Uani 1 1 d .
C7 C 0.9600(3) 0.0663(3) 1.06520(19) 0.0245(6) Uani 1 1 d .
C8 C 0.9124(3) 0.1463(3) 1.1287(2) 0.0268(6) Uani 1 1 d .
C9 C 0.8841(4) 0.1137(3) 1.2070(2) 0.0346(7) Uani 1 1 d .
H9 H 0.8944 0.0367 1.2219 0.042 Uiso 1 1 calc R
C10 C 0.8415(4) 0.1929(3) 1.2625(2) 0.0359(7) Uani 1 1 d .
H10 H 0.8272 0.1705 1.3159 0.043 Uiso 1 1 calc R
C11 C 0.8196(4) 0.3054(3) 1.2397(2) 0.0317(7) Uani 1 1 d .
C12 C 0.7659(4) 0.3865(3) 1.2980(2) 0.0320(7) Uani 1 1 d .
C13 C 0.8464(5) 0.3400(3) 1.1616(3) 0.0531(11) Uani 1 1 d .
H13 H 0.8321 0.4158 1.1458 0.064 Uiso 1 1 calc R
C14 C 0.8940(5) 0.2628(3) 1.1077(3) 0.0502(10) Uani 1 1 d .
H14 H 0.9142 0.2878 1.0567 0.060 Uiso 1 1 calc R
C15 C 1.0358(4) 0.2186(3) 0.8385(2) 0.0345(7) Uani 1 1 d .
H15 H 1.1046 0.2593 0.8947 0.041 Uiso 1 1 calc R
C16 C 1.0037(4) 0.2770(3) 0.7616(2) 0.0341(7) Uani 1 1 d .
H16 H 1.0544 0.3552 0.7657 0.041 Uiso 1 1 calc R
C17 C 0.3420(3) 0.3293(3) 0.3663(2) 0.0250(6) Uani 1 1 d .
C18 C 0.3704(3) 0.2529(3) 0.29071(19) 0.0238(6) Uani 1 1 d .
C19 C 0.4688(3) 0.1777(3) 0.3121(2) 0.0272(6) Uani 1 1 d .
H19 H 0.5186 0.1751 0.3742 0.033 Uiso 1 1 calc R
C20 C 0.4933(3) 0.1063(3) 0.2412(2) 0.0264(6) Uani 1 1 d .
H20 H 0.5571 0.0540 0.2562 0.032 Uiso 1 1 calc R
C21 C 0.4233(3) 0.1122(2) 0.14756(19) 0.0236(6) Uani 1 1 d .
C22 C 0.4595(3) 0.0486(3) 0.07037(19) 0.0234(6) Uani 1 1 d .
C23 C 0.5008(3) 0.0664(3) -0.06761(19) 0.0235(6) Uani 1 1 d .
C24 C 0.5041(3) 0.1486(3) -0.13784(19) 0.0236(6) Uani 1 1 d .
C25 C 0.6307(3) 0.1920(3) -0.1521(2) 0.0304(7) Uani 1 1 d .
H25 H 0.7141 0.1682 -0.1192 0.036 Uiso 1 1 calc R
C26 C 0.6322(3) 0.2705(3) -0.2154(2) 0.0305(7) Uani 1 1 d .
H26 H 0.7171 0.2995 -0.2245 0.037 Uiso 1 1 calc R
C27 C 0.5083(3) 0.3066(3) -0.26552(19) 0.0236(6) Uani 1 1 d .
C28 C 0.5115(3) 0.3878(3) -0.33685(19) 0.0240(6) Uani 1 1 d .
C29 C 0.3827(3) 0.2640(3) -0.2506(2) 0.0318(7) Uani 1 1 d .
H29 H 0.2990 0.2870 -0.2840 0.038 Uiso 1 1 calc R
C30 C 0.3816(3) 0.1874(3) -0.1861(2) 0.0330(7) Uani 1 1 d .
H30 H 0.2976 0.1615 -0.1749 0.040 Uiso 1 1 calc R
C31 C 0.3253(3) 0.1893(3) 0.1266(2) 0.0288(6) Uani 1 1 d .
H31 H 0.2791 0.1952 0.0645 0.035 Uiso 1 1 calc R
C32 C 0.2962(3) 0.2568(3) 0.1968(2) 0.0285(6) Uani 1 1 d .
H32 H 0.2276 0.3047 0.1819 0.034 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
O1 Ce1 Ce1 146.15(5) . 2_666
O1 Ce1 O2 50.96(7) . .
O1 Ce1 O4 131.24(7) . 2_666
O1 Ce1 O5 83.60(8) . 2_666
O1 Ce1 O7 144.81(7) . 2_665
O1 Ce1 O9 82.20(8) . 1_554
O1 Ce1 C1 26.24(8) . .
O1 Ce1 C17 106.06(8) . 2_666
O2 Ce1 Ce1 114.67(6) . 2_666
O2 Ce1 O4 138.86(7) . 2_666
O2 Ce1 C1 25.87(8) . .
O2 Ce1 C17 131.93(8) . 2_666
O3 Ce1 Ce1 126.78(6) . 2_666
O3 Ce1 O1 76.60(8) . .
O3 Ce1 O2 118.51(8) . .
O3 Ce1 O4 98.11(8) . 2_666
O3 Ce1 O5 71.35(8) . 2_666
O3 Ce1 O7 73.64(8) . 2_665
O3 Ce1 O9 72.40(8) . 1_554
O3 Ce1 C1 101.06(9) . .
O3 Ce1 C17 87.14(8) . 2_666
O4 Ce1 Ce1 38.06(4) . 2_666
O4 Ce1 Ce1 34.97(4) 2_666 2_666
O4 Ce1 O1 132.61(7) . .
O4 Ce1 O2 83.47(7) . .
O4 Ce1 O3 147.95(8) . .
O4 Ce1 O4 73.03(7) . 2_666
O4 Ce1 O5 118.27(7) . 2_666
O4 Ce1 O6 70.83(7) . 1_556
O4 Ce1 O7 74.33(7) . 2_665
O4 Ce1 O9 96.04(7) . 1_554
O4 Ce1 C1 106.49(8) . .
O4 Ce1 C1 135.97(7) 2_666 .
O4 Ce1 C17 25.72(7) 2_666 2_666
O4 Ce1 C17 94.64(7) . 2_666
O5 Ce1 Ce1 82.53(5) 2_666 2_666
O5 Ce1 O2 122.62(8) 2_666 .
O5 Ce1 O4 50.06(7) 2_666 2_666
O5 Ce1 O9 143.21(8) 2_666 1_554
O5 Ce1 C1 100.29(9) 2_666 .
O5 Ce1 C17 24.84(8) 2_666 2_666
O6 Ce1 Ce1 66.75(5) 1_556 2_666
O6 Ce1 O1 79.55(7) 1_556 .
O6 Ce1 O2 68.40(7) 1_556 .
O6 Ce1 O3 136.91(8) 1_556 .
O6 Ce1 O4 72.11(7) 1_556 2_666
O6 Ce1 O5 70.75(8) 1_556 2_666
O6 Ce1 O7 135.57(7) 1_556 2_665
O6 Ce1 O9 138.44(7) 1_556 1_554
O6 Ce1 C1 66.79(7) 1_556 .
O6 Ce1 C17 65.78(8) 1_556 2_666
O7 Ce1 Ce1 68.82(5) 2_665 2_666
O7 Ce1 O2 133.44(7) 2_665 .
O7 Ce1 O4 71.97(6) 2_665 2_666
O7 Ce1 O5 103.93(8) 2_665 2_666
O7 Ce1 O9 71.26(7) 2_665 1_554
O7 Ce1 C1 151.76(7) 2_665 .
O7 Ce1 C17 90.88(8) 2_665 2_666
O9 Ce1 Ce1 125.41(6) 1_554 2_666
O9 Ce1 O2 71.06(7) 1_554 .
O9 Ce1 O4 143.22(6) 1_554 2_666
O9 Ce1 C1 80.65(8) 1_554 .
O9 Ce1 C17 155.75(8) 1_554 2_666
C1 Ce1 Ce1 129.31(6) . 2_666
C1 Ce1 C17 116.87(8) . 2_666
C17 Ce1 Ce1 57.84(6) 2_666 2_666
C1 O1 Ce1 93.31(18) . .
C1 O2 Ce1 89.74(18) . .
Ce1 O3 H3A 110.7 . .
Ce1 O3 H3B 110.5 . .
H3A O3 H3B 108.3 . .
Ce1 O4 Ce1 106.97(7) . 2_666
C17 O4 Ce1 90.18(16) . 2_666
C17 O4 Ce1 142.31(18) . .
C17 O5 Ce1 96.45(17) . 2_666
C28 O6 Ce1 142.16(19) . 1_554
C28 O7 Ce1 136.34(17) . 2_665
C12 O8 H8 109.5 . .
C12 O9 Ce1 140.0(2) . 1_556
C6 N1 C7 122.7(2) . .
C23 N2 C22 119.3(2) . .
O1 C1 Ce1 60.46(15) . .
O1 C1 C2 118.8(3) . .
O2 C1 Ce1 64.40(15) . .
O2 C1 O1 120.5(3) . .
O2 C1 C2 120.5(3) . .
C2 C1 Ce1 154.56(19) . .
C3 C2 C1 120.1(3) . .
C16 C2 C1 120.3(3) . .
C16 C2 C3 119.3(3) . .
C2 C3 H3 120.0 . .
C2 C3 C4 120.1(3) . .
C4 C3 H3 120.0 . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.5(3) . .
C5 C4 H4 119.7 . .
C4 C5 C6 120.6(3) . .
C15 C5 C4 119.0(3) . .
C15 C5 C6 120.0(3) . .
N1 C6 C5 112.8(2) . .
N1 C6 C7 119.6(3) . 2_757
C7 C6 C5 127.6(2) 2_757 .
N1 C7 C6 117.7(3) . 2_757
N1 C7 C8 115.0(2) . .
C6 C7 C8 127.3(3) 2_757 .
C9 C8 C7 124.7(3) . .
C9 C8 C14 117.8(3) . .
C14 C8 C7 117.5(3) . .
C8 C9 H9 119.4 . .
C10 C9 C8 121.3(3) . .
C10 C9 H9 119.4 . .
C9 C10 H10 119.7 . .
C9 C10 C11 120.5(3) . .
C11 C10 H10 119.7 . .
C10 C11 C12 119.4(3) . .
C10 C11 C13 119.3(3) . .
C13 C11 C12 121.3(3) . .
O8 C12 C11 113.9(3) . .
O9 C12 O8 123.1(3) . .
O9 C12 C11 123.0(3) . .
C11 C13 H13 119.8 . .
C14 C13 C11 120.5(3) . .
C14 C13 H13 119.8 . .
C8 C14 H14 119.7 . .
C13 C14 C8 120.7(3) . .
C13 C14 H14 119.7 . .
C5 C15 H15 119.8 . .
C16 C15 C5 120.4(3) . .
C16 C15 H15 119.8 . .
C2 C16 C15 120.5(3) . .
C2 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
O4 C17 Ce1 64.10(14) . 2_666
O4 C17 C18 118.5(3) . .
O5 C17 Ce1 58.71(15) . 2_666
O5 C17 O4 120.9(3) . .
O5 C17 C18 120.6(3) . .
C18 C17 Ce1 165.11(19) . 2_666
C19 C18 C17 120.9(3) . .
C19 C18 C32 119.5(3) . .
C32 C18 C17 119.6(3) . .
C18 C19 H19 119.8 . .
C20 C19 C18 120.3(3) . .
C20 C19 H19 119.8 . .
C19 C20 H20 119.7 . .
C19 C20 C21 120.6(3) . .
C21 C20 H20 119.7 . .
C20 C21 C22 122.1(3) . .
C20 C21 C31 118.7(3) . .
C31 C21 C22 119.0(2) . .
N2 C22 C21 114.9(2) . .
N2 C22 C23 119.5(2) . 2_655
C23 C22 C21 125.5(2) 2_655 .
N2 C23 C22 121.2(2) . 2_655
N2 C23 C24 114.4(2) . .
C22 C23 C24 124.4(2) 2_655 .
C25 C24 C23 120.8(3) . .
C30 C24 C23 119.9(3) . .
C30 C24 C25 119.1(3) . .
C24 C25 H25 120.0 . .
C26 C25 C24 119.9(3) . .
C26 C25 H25 120.0 . .
C25 C26 H26 119.6 . .
C25 C26 C27 120.8(3) . .
C27 C26 H26 119.6 . .
C26 C27 C28 119.7(3) . .
C29 C27 C26 119.1(3) . .
C29 C27 C28 121.1(3) . .
O6 C28 O7 124.0(2) . .
O6 C28 C27 118.4(2) . .
O7 C28 C27 117.6(2) . .
C27 C29 H29 119.9 . .
C30 C29 C27 120.1(3) . .
C30 C29 H29 119.9 . .
C24 C30 H30 119.6 . .
C29 C30 C24 120.9(3) . .
C29 C30 H30 119.6 . .
C21 C31 H31 119.6 . .
C32 C31 C21 120.9(3) . .
C32 C31 H31 119.6 . .
C18 C32 H32 120.0 . .
C31 C32 C18 119.9(3) . .
C31 C32 H32 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 Ce1 4.1224(10) 2_666
Ce1 O1 2.518(2) .
Ce1 O2 2.606(2) .
Ce1 O3 2.518(2) .
Ce1 O4 2.657(2) 2_666
Ce1 O4 2.470(2) .
Ce1 O5 2.541(2) 2_666
Ce1 O6 2.4954(19) 1_556
Ce1 O7 2.5220(19) 2_665
Ce1 O9 2.562(2) 1_554
Ce1 C1 2.890(3) .
Ce1 C17 2.954(3) 2_666
O1 C1 1.280(4) .
O2 C1 1.261(4) .
O3 H3A 0.8752 .
O3 H3B 0.8750 .
O4 Ce1 2.657(2) 2_666
O4 C17 1.282(3) .
O5 Ce1 2.541(2) 2_666
O5 C17 1.249(4) .
O6 Ce1 2.4954(19) 1_554
O6 C28 1.246(3) .
O7 Ce1 2.5219(19) 2_665
O7 C28 1.276(3) .
O8 H8 0.8200 .
O8 C12 1.314(4) .
O9 Ce1 2.562(2) 1_556
O9 C12 1.224(4) .
N1 C6 1.335(4) .
N1 C7 1.343(4) .
N2 C22 1.340(4) .
N2 C23 1.335(4) .
C1 C2 1.496(4) .
C2 C3 1.387(4) .
C2 C16 1.383(5) .
C3 H3 0.9300 .
C3 C4 1.391(4) .
C4 H4 0.9300 .
C4 C5 1.387(4) .
C5 C6 1.507(4) .
C5 C15 1.386(4) .
C6 C7 1.407(4) 2_757
C7 C6 1.407(4) 2_757
C7 C8 1.493(4) .
C8 C9 1.394(4) .
C8 C14 1.406(5) .
C9 H9 0.9300 .
C9 C10 1.373(4) .
C10 H10 0.9300 .
C10 C11 1.379(4) .
C11 C12 1.485(4) .
C11 C13 1.392(5) .
C13 H13 0.9300 .
C13 C14 1.374(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C15 C16 1.385(4) .
C16 H16 0.9300 .
C17 Ce1 2.954(3) 2_666
C17 C18 1.492(4) .
C18 C19 1.387(4) .
C18 C32 1.402(4) .
C19 H19 0.9300 .
C19 C20 1.387(4) .
C20 H20 0.9300 .
C20 C21 1.396(4) .
C21 C22 1.488(4) .
C21 C31 1.400(4) .
C22 C23 1.409(4) 2_655
C23 C22 1.409(4) 2_655
C23 C24 1.499(4) .
C24 C25 1.392(4) .
C24 C30 1.387(4) .
C25 H25 0.9300 .
C25 C26 1.383(4) .
C26 H26 0.9300 .
C26 C27 1.391(4) .
C27 C28 1.505(4) .
C27 C29 1.386(4) .
C29 H29 0.9300 .
C29 C30 1.383(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C31 C32 1.381(4) .
C32 H32 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_4
Ce1 O1 C1 O2 24.3(3) . .
Ce1 O1 C1 C2 -150.8(2) . .
Ce1 O2 C1 O1 -23.4(3) . .
Ce1 O2 C1 C2 151.6(2) . .
Ce1 O4 C17 Ce1 -118.8(3) . 2_666
Ce1 O4 C17 O5 -134.2(3) . .
Ce1 O4 C17 O5 -15.4(3) 2_666 .
Ce1 O4 C17 C18 44.7(4) . .
Ce1 O4 C17 C18 163.5(2) 2_666 .
Ce1 O5 C17 O4 16.2(3) 2_666 .
Ce1 O5 C17 C18 -162.6(2) 2_666 .
Ce1 O6 C28 O7 -18.6(5) 1_554 .
Ce1 O6 C28 C27 160.4(2) 1_554 .
Ce1 O7 C28 O6 18.0(5) 2_665 .
Ce1 O7 C28 C27 -161.1(2) 2_665 .
Ce1 O9 C12 O8 -1.2(6) 1_556 .
Ce1 O9 C12 C11 179.5(2) 1_556 .
Ce1 C1 C2 C3 101.4(5) . .
Ce1 C1 C2 C16 -72.5(6) . .
Ce1 C17 C18 C19 127.8(7) 2_666 .
Ce1 C17 C18 C32 -52.4(9) 2_666 .
O1 C1 C2 C3 -177.4(3) . .
O1 C1 C2 C16 8.6(4) . .
O2 C1 C2 C3 7.5(4) . .
O2 C1 C2 C16 -166.5(3) . .
O4 C17 C18 C19 31.7(4) . .
O4 C17 C18 C32 -148.5(3) . .
O5 C17 C18 C19 -149.4(3) . .
O5 C17 C18 C32 30.4(4) . .
N1 C7 C8 C9 166.5(3) . .
N1 C7 C8 C14 -13.1(4) . .
N2 C23 C24 C25 118.9(3) . .
N2 C23 C24 C30 -57.8(4) . .
C1 C2 C3 C4 -172.8(3) . .
C1 C2 C16 C15 170.3(3) . .
C2 C3 C4 C5 1.7(5) . .
C3 C2 C16 C15 -3.7(5) . .
C3 C4 C5 C6 170.7(3) . .
C3 C4 C5 C15 -2.2(5) . .
C4 C5 C6 N1 -112.8(3) . .
C4 C5 C6 C7 65.2(4) . 2_757
C4 C5 C15 C16 -0.2(5) . .
C5 C15 C16 C2 3.2(5) . .
C6 N1 C7 C6 0.3(5) . 2_757
C6 N1 C7 C8 -179.4(3) . .
C6 C5 C15 C16 -173.1(3) . .
C6 C7 C8 C9 -13.2(5) 2_757 .
C6 C7 C8 C14 167.2(3) 2_757 .
C7 N1 C6 C5 177.8(3) . .
C7 N1 C6 C7 -0.3(5) . 2_757
C7 C8 C9 C10 179.6(3) . .
C7 C8 C14 C13 178.1(4) . .
C8 C9 C10 C11 2.8(6) . .
C9 C8 C14 C13 -1.5(6) . .
C9 C10 C11 C12 176.7(3) . .
C9 C10 C11 C13 -2.4(6) . .
C10 C11 C12 O8 -163.5(3) . .
C10 C11 C12 O9 15.8(5) . .
C10 C11 C13 C14 0.1(7) . .
C11 C13 C14 C8 1.9(7) . .
C12 C11 C13 C14 -179.0(4) . .
C13 C11 C12 O8 15.5(5) . .
C13 C11 C12 O9 -165.1(4) . .
C14 C8 C9 C10 -0.8(5) . .
C15 C5 C6 N1 60.0(4) . .
C15 C5 C6 C7 -122.0(3) . 2_757
C16 C2 C3 C4 1.3(5) . .
C17 C18 C19 C20 179.4(3) . .
C17 C18 C32 C31 177.9(3) . .
C18 C19 C20 C21 2.3(5) . .
C19 C18 C32 C31 -2.3(4) . .
C19 C20 C21 C22 172.5(3) . .
C19 C20 C21 C31 -1.6(4) . .
C20 C21 C22 N2 -140.3(3) . .
C20 C21 C22 C23 36.3(4) . 2_655
C20 C21 C31 C32 -1.1(5) . .
C21 C31 C32 C18 3.0(5) . .
C22 N2 C23 C22 1.6(5) . 2_655
C22 N2 C23 C24 -176.8(3) . .
C22 C21 C31 C32 -175.4(3) . .
C22 C23 C24 C25 -59.5(4) 2_655 .
C22 C23 C24 C30 123.8(3) 2_655 .
C23 N2 C22 C21 175.2(3) . .
C23 N2 C22 C23 -1.6(5) . 2_655
C23 C24 C25 C26 -178.2(3) . .
C23 C24 C30 C29 179.5(3) . .
C24 C25 C26 C27 -0.3(5) . .
C25 C24 C30 C29 2.7(5) . .
C25 C26 C27 C28 -177.4(3) . .
C25 C26 C27 C29 0.8(5) . .
C26 C27 C28 O6 12.9(4) . .
C26 C27 C28 O7 -168.0(3) . .
C26 C27 C29 C30 0.5(5) . .
C27 C29 C30 C24 -2.2(5) . .
C28 C27 C29 C30 178.6(3) . .
C29 C27 C28 O6 -165.3(3) . .
C29 C27 C28 O7 13.8(4) . .
C30 C24 C25 C26 -1.4(5) . .
C31 C21 C22 N2 33.8(4) . .
C31 C21 C22 C23 -149.6(3) . 2_655
C32 C18 C19 C20 -0.3(4) . .
