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#$Date: 2023-04-20 02:48:05 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712818.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_7712818
loop_
_publ_author_name
'Gumbo, Maureen'
'Makhubela, Banothile C.E.'
'Mehlana, Gift'
_publ_section_title
;
 Two Novel Metal-Organic Frameworks functionalised with
 pentamethylcyclopentadienyl iridium(III) chloride for catalytic
 conversion of carbon dioxide to formate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00635B
_journal_year                    2023
_chemical_formula_sum            'C24 H29 Ce N5 O10'
_chemical_formula_weight         684.62
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_space_group_symop_operation_xyz 'x, y, z'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-10-05 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                68.7120(10)
_cell_angle_beta                 86.0230(10)
_cell_angle_gamma                74.3420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0554(4)
_cell_length_b                   11.1554(4)
_cell_length_c                   13.6202(5)
_cell_measurement_reflns_used    97080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.5124
_cell_volume                     1370.03(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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 0.996
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            96280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_min         2.031
_exptl_absorpt_coefficient_mu    1.725
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       Block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.937
_exptl_transmission_factor_min   0.856
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0280
_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)+(0.0156P)²+2.7337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6167
_reflns_number_total             6850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00635b2.cif
_cod_data_source_block           CSTRUCTJMS7CEcebpda
_cod_original_sg_number          2
_cod_original_sg_symbol_Hall     '-P 1'
_cod_original_sg_symbol_H-M      'P -1'
_cod_database_code               7712818
_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.
;
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
Ce01 Ce 0.76217(2) 0.46734(2) 0.49666(2) 0.01043(4) Uani 1 1 d . . . . .
O2B O 1.09239(18) 0.55091(18) 0.65518(13) 0.0150(4) Uani 1 1 d . . . . .
O1B O 0.91065(18) 0.49913(18) 0.61189(14) 0.0151(4) Uani 1 1 d . . . . .
O1E O 0.96060(18) 0.26131(17) 0.56835(14) 0.0161(4) Uani 1 1 d . . . . .
H1E1 H 0.972031 0.189435 0.544098 0.019 Uiso 1 1 calc R U . . .
H1E2 H 1.023791 0.255715 0.619555 0.019 Uiso 1 1 calc R U . . .
O1C O 0.70503(19) 0.29567(18) 0.43698(15) 0.0187(4) Uani 1 1 d . . . . .
O18A O 0.20488(17) 1.30878(17) -0.39191(14) 0.0150(4) Uani 1 1 d . . . . .
O2A O 0.33993(17) 0.65712(17) 0.34057(14) 0.0154(4) Uani 1 1 d . . . . .
O1D O 0.59259(18) 0.64585(17) 0.55554(14) 0.0156(4) Uani 1 1 d . . . . .
H1D1 H 0.507951 0.695769 0.517127 0.019 Uiso 1 1 calc R U . . .
H1D2 H 0.614762 0.661676 0.615643 0.019 Uiso 1 1 calc R U . . .
O17A O 0.40295(19) 1.15061(19) -0.37250(15) 0.0212(4) Uani 1 1 d . . . . .
O1A O 0.56569(18) 0.56457(17) 0.37518(14) 0.0156(4) Uani 1 1 d . . . . .
O1F O 1.1013(2) 0.0985(2) 0.46713(18) 0.0285(5) Uani 1 1 d . . . . .
N7A N 0.5497(2) 0.8199(2) -0.01336(17) 0.0173(4) Uani 1 1 d . . . . .
N3C N 0.7659(2) 0.2250(2) 0.29829(19) 0.0219(5) Uani 1 1 d . . . . .
N3F N 1.2662(2) 0.1078(2) 0.3429(2) 0.0243(5) Uani 1 1 d . . . . .
N15A N 0.1913(2) 0.9994(2) -0.01852(18) 0.0208(5) Uani 1 1 d . . . . .
C3B C 0.9814(2) 0.5170(2) 0.67547(19) 0.0119(5) Uani 1 1 d . . . . .
N7B N 0.8519(2) 0.4397(2) 0.99516(18) 0.0213(5) Uani 1 1 d . . . . .
C4A C 0.9315(3) 0.4939(2) 0.78613(19) 0.0137(5) Uani 1 1 d . . . . .
C9A C 0.3916(2) 0.8017(2) 0.12937(19) 0.0135(5) Uani 1 1 d . . . . .
H9A H 0.301397 0.829874 0.152804 0.016 Uiso 1 1 calc R U . . .
C3A C 0.4643(2) 0.6381(2) 0.31363(19) 0.0118(5) Uani 1 1 d . . . . .
C2C C 0.7813(3) 0.2198(3) 0.3952(2) 0.0212(6) Uani 1 1 d . . . . .
H2C H 0.856748 0.152722 0.436926 0.025 Uiso 1 1 calc R U . . .
C16A C 0.2922(3) 1.2002(2) -0.3387(2) 0.0149(5) Uani 1 1 d . . . . .
C1 C 0.4937(2) 0.7037(2) 0.19954(19) 0.0124(5) Uani 1 1 d . . . . .
C9B C 1.0036(3) 0.5177(2) 0.85702(19) 0.0138(5) Uani 1 1 d . . . . .
H9B H 1.081084 0.553300 0.835137 0.017 Uiso 1 1 calc R U . . .
C2F C 1.1916(3) 0.1482(3) 0.4149(2) 0.0230(6) Uani 1 1 d . . . . .
H2F H 1.208908 0.221197 0.427366 0.028 Uiso 1 1 calc R U . . .
C12A C 0.2554(3) 1.1297(2) -0.2269(2) 0.0139(5) Uani 1 1 d . . . . .
C5A C 0.6246(3) 0.6659(3) 0.1617(2) 0.0154(5) Uani 1 1 d . . . . .
H5A H 0.697481 0.600785 0.207628 0.018 Uiso 1 1 calc R U . . .
C8A C 0.4236(3) 0.8580(2) 0.0240(2) 0.0144(5) Uani 1 1 d . . . . .
C13A C 0.1233(3) 1.1649(3) -0.1907(2) 0.0166(5) Uani 1 1 d . . . . .
H13A H 0.052694 1.234244 -0.236160 0.020 Uiso 1 1 calc R U . . .
C6A C 0.6460(3) 0.7257(3) 0.0552(2) 0.0170(5) Uani 1 1 d . . . . .
H6A H 0.734840 0.697837 0.029612 0.020 Uiso 1 1 calc R U . . .
C11A C 0.3551(3) 1.0280(2) -0.1567(2) 0.0143(5) Uani 1 1 d . . . . .
H11A H 0.446398 1.001204 -0.178867 0.017 Uiso 1 1 calc R U . . .
C5F C 1.3739(3) 0.1709(3) 0.2887(3) 0.0316(7) Uani 1 1 d . . . . .
H5F1 H 1.370661 0.247931 0.308248 0.047 Uiso 1 1 calc R U . . .
H5F2 H 1.358695 0.200522 0.212273 0.047 Uiso 1 1 calc R U . . .
H5F3 H 1.464558 0.106606 0.309157 0.047 Uiso 1 1 calc R U . . .
C10A C 0.3195(3) 0.9661(3) -0.0537(2) 0.0150(5) Uani 1 1 d . . . . .
C5B C 0.8168(3) 0.4436(3) 0.8209(2) 0.0203(6) Uani 1 1 d . . . . .
H5B H 0.764277 0.427040 0.774253 0.024 Uiso 1 1 calc R U . . .
C8B C 0.9616(3) 0.4890(3) 0.9605(2) 0.0157(5) Uani 1 1 d . . . . .
C4C C 0.6554(3) 0.3233(3) 0.2261(2) 0.0270(6) Uani 1 1 d . . . . .
H4C1 H 0.596051 0.378869 0.262116 0.040 Uiso 1 1 calc R U . . .
H4C2 H 0.600366 0.277660 0.202775 0.040 Uiso 1 1 calc R U . . .
H4C3 H 0.695153 0.379688 0.164853 0.040 Uiso 1 1 calc R U . . .
C4F C 1.2525(3) -0.0054(3) 0.3189(3) 0.0299(7) Uani 1 1 d . . . . .
H4F1 H 1.178408 -0.040128 0.360149 0.045 Uiso 1 1 calc R U . . .
H4F2 H 1.339692 -0.075497 0.336809 0.045 Uiso 1 1 calc R U . . .
H4F3 H 1.230212 0.023134 0.243558 0.045 Uiso 1 1 calc R U . . .
C14A C 0.0966(3) 1.0966(3) -0.0869(2) 0.0213(6) Uani 1 1 d . . . . .
H14A H 0.005578 1.120509 -0.063189 0.026 Uiso 1 1 calc R U . . .
C6B C 0.7814(3) 0.4186(3) 0.9255(2) 0.0252(6) Uani 1 1 d . . . . .
C5C C 0.8661(3) 0.1362(3) 0.2558(3) 0.0353(8) Uani 1 1 d . . . . .
H5C1 H 0.917810 0.188097 0.200745 0.053 Uiso 1 1 calc R U . . .
H5C2 H 0.817588 0.091656 0.225605 0.053 Uiso 1 1 calc R U . . .
H5C3 H 0.930299 0.069103 0.312393 0.053 Uiso 1 1 calc R U . . .
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'
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'
Ce Ce -0.2486 2.6331 '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
O1A Ce01 O1B 147.23(6) . . ?
O1A Ce01 O2A 101.46(6) . 2_666 ?
O1B Ce01 O2A 86.08(6) . 2_666 ?
O1A Ce01 O18A 77.71(6) . 2_675 ?
O1B Ce01 O18A 77.42(6) . 2_675 ?
O2A Ce01 O18A 142.95(6) 2_666 2_675 ?
O1A Ce01 O2B 87.40(6) . 2_766 ?
O1B Ce01 O2B 104.60(6) . 2_766 ?
O2A Ce01 O2B 145.12(6) 2_666 2_766 ?
O18A Ce01 O2B 71.78(6) 2_675 2_766 ?
O1A Ce01 O1E 142.61(6) . . ?
O1B Ce01 O1E 69.91(6) . . ?
O2A Ce01 O1E 79.94(6) 2_666 . ?
O18A Ce01 O1E 123.13(6) 2_675 . ?
O2B Ce01 O1E 73.19(6) 2_766 . ?
O1A Ce01 O1C 68.30(6) . . ?
O1B Ce01 O1C 144.33(6) . . ?
O2A Ce01 O1C 80.55(6) 2_666 . ?
O18A Ce01 O1C 130.27(6) 2_675 . ?
O2B Ce01 O1C 71.49(6) 2_766 . ?
O1E Ce01 O1C 75.24(6) . . ?
O1A Ce01 O1D 72.73(6) . . ?
O1B Ce01 O1D 78.96(6) . . ?
O2A Ce01 O1D 74.26(6) 2_666 . ?
O18A Ce01 O1D 70.16(6) 2_675 . ?
O2B Ce01 O1D 139.91(6) 2_766 . ?
O1E Ce01 O1D 140.58(6) . . ?
O1C Ce01 O1D 127.58(6) . . ?
C3B O2B Ce01 124.40(15) . 2_766 ?
C3B O1B Ce01 176.31(16) . . ?
Ce01 O1E H1E1 120.0 . . ?
Ce01 O1E H1E2 120.0 . . ?
H1E1 O1E H1E2 120.0 . . ?
C2C O1C Ce01 129.04(17) . . ?
C16A O18A Ce01 130.58(15) . 2_675 ?
C3A O2A Ce01 129.38(15) . 2_666 ?
Ce01 O1D H1D1 120.0 . . ?
Ce01 O1D H1D2 120.0 . . ?
H1D1 O1D H1D2 120.0 . . ?
C3A O1A Ce01 167.78(16) . . ?
C6A N7A C8A 117.3(2) . . ?
C2C N3C C4C 122.7(2) . . ?
C2C N3C C5C 120.8(3) . . ?
C4C N3C C5C 116.4(2) . . ?
C2F N3F C4F 122.7(3) . . ?
C2F N3F C5F 120.5(2) . . ?
C4F N3F C5F 116.7(2) . . ?
C14A N15A C10A 117.3(2) . . ?
O2B C3B O1B 125.4(2) . . ?
O2B C3B C4A 116.5(2) . . ?
O1B C3B C4A 118.1(2) . . ?
C6B N7B C8B 117.6(2) . . ?
C9B C4A C5B 118.6(2) . . ?
C9B C4A C3B 119.7(2) . . ?
C5B C4A C3B 121.7(2) . . ?
C1 C9A C8A 119.0(2) . . ?
C1 C9A H9A 120.5 . . ?
C8A C9A H9A 120.5 . . ?
O1A C3A O2A 124.4(2) . . ?
O1A C3A C1 117.4(2) . . ?
O2A C3A C1 118.1(2) . . ?
O1C C2C N3C 125.6(3) . . ?
O1C C2C H2C 117.2 . . ?
N3C C2C H2C 117.2 . . ?
O17A C16A O18A 124.7(2) . . ?
O17A C16A C12A 118.8(2) . . ?
O18A C16A C12A 116.5(2) . . ?
C9A C1 C5A 118.5(2) . . ?
C9A C1 C3A 121.2(2) . . ?
C5A C1 C3A 120.3(2) . . ?
C4A C9B C8B 119.4(2) . . ?
C4A C9B H9B 120.3 . . ?
C8B C9B H9B 120.3 . . ?
O1F C2F N3F 125.2(3) . . ?
O1F C2F H2F 117.4 . . ?
N3F C2F H2F 117.4 . . ?
C13A C12A C11A 118.2(2) . . ?
C13A C12A C16A 121.5(2) . . ?
C11A C12A C16A 120.3(2) . . ?
C6A C5A C1 118.4(2) . . ?
C6A C5A H5A 120.8 . . ?
C1 C5A H5A 120.8 . . ?
N7A C8A C9A 122.7(2) . . ?
N7A C8A C10A 116.1(2) . . ?
C9A C8A C10A 121.2(2) . . ?
C14A C13A C12A 118.7(2) . . ?
C14A C13A H13A 120.7 . . ?
C12A C13A H13A 120.7 . . ?
N7A C6A C5A 124.1(2) . . ?
N7A C6A H6A 117.9 . . ?
C5A C6A H6A 117.9 . . ?
C10A C11A C12A 119.2(2) . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A H11A 120.4 . . ?
N3F C5F H5F1 109.5 . . ?
N3F C5F H5F2 109.5 . . ?
H5F1 C5F H5F2 109.5 . . ?
N3F C5F H5F3 109.5 . . ?
H5F1 C5F H5F3 109.5 . . ?
H5F2 C5F H5F3 109.5 . . ?
N15A C10A C11A 122.7(2) . . ?
N15A C10A C8A 116.5(2) . . ?
C11A C10A C8A 120.8(2) . . ?
C6B C5B C4A 118.3(2) . . ?
C6B C5B H5B 120.8 . . ?
C4A C5B H5B 120.8 . . ?
N7B C8B C9B 122.6(2) . . ?
N7B C8B C8B 116.6(3) . 2_767 ?
C9B C8B C8B 120.8(3) . 2_767 ?
N3C C4C H4C1 109.5 . . ?
N3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
N3C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
N3F C4F H4F1 109.5 . . ?
N3F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
N3F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
N15A C14A C13A 123.8(2) . . ?
N15A C14A H14A 118.1 . . ?
C13A C14A H14A 118.1 . . ?
N7B C6B C5B 123.5(3) . . ?
N3C C5C H5C1 109.5 . . ?
N3C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
N3C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
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
Ce01 O1A 2.4105(17) . ?
Ce01 O1B 2.4153(17) . ?
Ce01 O2A 2.4730(17) 2_666 ?
Ce01 O18A 2.4853(17) 2_675 ?
Ce01 O2B 2.4865(17) 2_766 ?
Ce01 O1E 2.5264(17) . ?
Ce01 O1C 2.5391(18) . ?
Ce01 O1D 2.5794(17) . ?
O2B C3B 1.255(3) . ?
O1B C3B 1.258(3) . ?
O1E H1E1 0.9500 . ?
O1E H1E2 0.9500 . ?
O1C C2C 1.252(3) . ?
O18A C16A 1.280(3) . ?
O2A C3A 1.262(3) . ?
O1D H1D1 0.9500 . ?
O1D H1D2 0.9500 . ?
O17A C16A 1.241(3) . ?
O1A C3A 1.259(3) . ?
O1F C2F 1.239(3) . ?
N7A C6A 1.333(3) . ?
N7A C8A 1.350(3) . ?
N3C C2C 1.318(4) . ?
N3C C4C 1.454(4) . ?
N3C C5C 1.459(4) . ?
N3F C2F 1.329(4) . ?
N3F C4F 1.456(4) . ?
N3F C5F 1.462(4) . ?
N15A C14A 1.335(3) . ?
N15A C10A 1.348(3) . ?
C3B C4A 1.507(3) . ?
N7B C6B 1.342(3) . ?
N7B C8B 1.345(3) . ?
C4A C9B 1.384(3) . ?
C4A C5B 1.397(4) . ?
C9A C1 1.391(3) . ?
C9A C8A 1.396(3) . ?
C9A H9A 0.9500 . ?
C3A C1 1.505(3) . ?
C2C H2C 0.9500 . ?
C16A C12A 1.511(3) . ?
C1 C5A 1.393(3) . ?
C9B C8B 1.390(3) . ?
C9B H9B 0.9500 . ?
C2F H2F 0.9500 . ?
C12A C13A 1.389(3) . ?
C12A C11A 1.392(3) . ?
C5A C6A 1.388(4) . ?
C5A H5A 0.9500 . ?
C8A C10A 1.488(3) . ?
C13A C14A 1.388(4) . ?
C13A H13A 0.9500 . ?
C6A H6A 0.9500 . ?
C11A C10A 1.390(3) . ?
C11A H11A 0.9500 . ?
C5F H5F1 0.9800 . ?
C5F H5F2 0.9800 . ?
C5F H5F3 0.9800 . ?
C5B C6B 1.389(4) . ?
C5B H5B 0.9500 . ?
C8B C8B 1.490(5) 2_767 ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C14A H14A 0.9500 . ?
C5C H5C1 0.9800 . ?
C5C H5C2 0.9800 . ?
C5C H5C3 0.9800 . ?
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
Ce01 O2B C3B O1B -17.7(3) 2_766 . . . ?
Ce01 O2B C3B C4A 161.23(15) 2_766 . . . ?
O2B C3B C4A C9B 3.6(3) . . . . ?
O1B C3B C4A C9B -177.4(2) . . . . ?
O2B C3B C4A C5B -173.8(2) . . . . ?
O1B C3B C4A C5B 5.2(4) . . . . ?
Ce01 O1A C3A O2A -94.7(8) . . . . ?
Ce01 O1A C3A C1 87.6(8) . . . . ?
Ce01 O2A C3A O1A -13.9(4) 2_666 . . . ?
Ce01 O2A C3A C1 163.83(15) 2_666 . . . ?
Ce01 O1C C2C N3C -113.9(3) . . . . ?
C4C N3C C2C O1C 0.4(4) . . . . ?
C5C N3C C2C O1C 176.4(3) . . . . ?
Ce01 O18A C16A O17A -50.2(4) 2_675 . . . ?
Ce01 O18A C16A C12A 129.63(19) 2_675 . . . ?
C8A C9A C1 C5A 0.3(4) . . . . ?
C8A C9A C1 C3A -179.1(2) . . . . ?
O1A C3A C1 C9A -170.2(2) . . . . ?
O2A C3A C1 C9A 11.9(3) . . . . ?
O1A C3A C1 C5A 10.5(3) . . . . ?
O2A C3A C1 C5A -167.4(2) . . . . ?
C5B C4A C9B C8B 1.1(4) . . . . ?
C3B C4A C9B C8B -176.4(2) . . . . ?
C4F N3F C2F O1F -2.0(5) . . . . ?
C5F N3F C2F O1F -177.7(3) . . . . ?
O17A C16A C12A C13A -167.5(2) . . . . ?
O18A C16A C12A C13A 12.7(4) . . . . ?
O17A C16A C12A C11A 13.4(4) . . . . ?
O18A C16A C12A C11A -166.4(2) . . . . ?
C9A C1 C5A C6A -1.5(4) . . . . ?
C3A C1 C5A C6A 177.9(2) . . . . ?
C6A N7A C8A C9A -0.9(4) . . . . ?
C6A N7A C8A C10A 178.2(2) . . . . ?
C1 C9A C8A N7A 1.0(4) . . . . ?
C1 C9A C8A C10A -178.1(2) . . . . ?
C11A C12A C13A C14A -0.5(4) . . . . ?
C16A C12A C13A C14A -179.6(2) . . . . ?
C8A N7A C6A C5A -0.4(4) . . . . ?
C1 C5A C6A N7A 1.6(4) . . . . ?
C13A C12A C11A C10A -0.3(4) . . . . ?
C16A C12A C11A C10A 178.9(2) . . . . ?
C14A N15A C10A C11A -0.3(4) . . . . ?
C14A N15A C10A C8A 179.7(2) . . . . ?
C12A C11A C10A N15A 0.7(4) . . . . ?
C12A C11A C10A C8A -179.3(2) . . . . ?
N7A C8A C10A N15A 176.3(2) . . . . ?
C9A C8A C10A N15A -4.5(4) . . . . ?
N7A C8A C10A C11A -3.7(4) . . . . ?
C9A C8A C10A C11A 175.5(2) . . . . ?
C9B C4A C5B C6B -0.7(4) . . . . ?
C3B C4A C5B C6B 176.7(3) . . . . ?
C6B N7B C8B C9B -0.2(4) . . . . ?
C6B N7B C8B C8B -179.7(3) . . . 2_767 ?
C4A C9B C8B N7B -0.6(4) . . . . ?
C4A C9B C8B C8B 178.8(3) . . . 2_767 ?
C10A N15A C14A C13A -0.5(4) . . . . ?
C12A C13A C14A N15A 0.9(4) . . . . ?
C8B N7B C6B C5B 0.6(5) . . . . ?
C4A C5B C6B N7B -0.2(5) . . . . ?
