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#$Date: 2023-03-29 02:00:25 +0300 (Wed, 29 Mar 2023) $
#$Revision: 282098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712684.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_7712684
loop_
_publ_author_name
'Cao, Qing-Wei'
'Yue, Tian-Cai'
'Dong, Qing-Wei'
'Ma, Qi-Chao'
'Xie, Ze-Bei'
'Wang, Duo-Zhi'
'Wang, Lu-Lu'
_publ_section_title
;
 Effective detection of Ag+, Hg2+ and dye adsorption properties studies of
 Ln-MOFs based on benzimidazole carboxylic acid ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00579H
_journal_year                    2023
_chemical_formula_sum            'C60 H36 Cl2 N8 O17 Pr2'
_chemical_formula_weight         1493.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-27 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.826(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.895(4)
_cell_length_b                   5.0867(6)
_cell_length_c                   16.067(2)
_cell_measurement_reflns_used    5904
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.48
_cell_volume                     2688.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.052
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         2.477
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+65.6269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1972
_reflns_number_total             2367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00579h2.cif
_cod_data_source_block           1_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712684
_shelx_shelxl_version_number     2014/7
_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   0.693
_shelx_estimated_absorpt_t_max   0.693
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O5 O 0.5000 0.691(4) 0.7500 0.039(3) Uani 0.5 2 d S TU P . .
C12 C 0.5644(3) 0.7035(18) 0.5753(5) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.5904(3) 0.4184(18) 0.4749(5) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.6287(3) 0.5227(19) 0.4851(5) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.5307(3) 0.8006(19) 0.6314(5) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.5580(3) 0.4961(17) 0.5223(5) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.5329 0.4120 0.5185 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6316(3) 0.208(2) 0.3893(5) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.6029(3) 0.8220(19) 0.5818(5) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.6060 0.9666 0.6167 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6478(3) 0.0365(19) 0.3253(5) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.5836(3) -0.2538(19) 0.2915(5) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.6273(3) -0.169(2) 0.2832(5) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.6360(3) 0.734(2) 0.5388(6) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.6616 0.8096 0.5451 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6480(3) -0.311(2) 0.2232(6) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.6350 -0.4520 0.1973 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6880(3) 0.090(2) 0.3019(7) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.7020 0.2248 0.3291 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7078(3) -0.048(3) 0.2399(7) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.7343 -0.0053 0.2253 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6874(3) -0.250(2) 0.2007(7) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.7001 -0.3463 0.1591 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.74203(16) 0.5132(13) 0.4540(4) 0.0585(16) Uani 0.5 1 d . . P . .
N1 N 0.6539(2) 0.3919(16) 0.4311(5) 0.036(2) Uani 1 1 d . . . . .
H1 H 0.6794 0.4216 0.4249 0.043 Uiso 1 1 calc R U . . .
N2 N 0.5937(2) 0.2223(15) 0.4151(4) 0.0327(18) Uani 1 1 d . . . . .
H2 H 0.5740 0.1250 0.3974 0.039 Uiso 1 1 calc R U . . .
O1 O 0.57215(18) -0.4595(13) 0.2524(4) 0.0363(16) Uani 1 1 d . . . . .
O2 O 0.5573(2) -0.1264(14) 0.3319(4) 0.0414(17) Uani 1 1 d . . . . .
O3 O 0.50279(18) 0.6357(12) 0.6468(4) 0.0321(14) Uani 1 1 d . U . . .
O4 O 0.5326(2) 1.0292(12) 0.6576(4) 0.0371(16) Uani 1 1 d . . . . .
Pr1 Pr 0.50354(14) -0.31602(15) 0.2522(5) 0.0127(5) Uani 0.5 1 d . U P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
O3 O5 O3 160.7(14) 2_656 . ?
O3 O5 Pr1 81.2(7) 2_656 5_656 ?
O3 O5 Pr1 79.5(7) . 5_656 ?
O3 O5 Pr1 79.5(7) 2_656 6_556 ?
O3 O5 Pr1 81.2(7) . 6_556 ?
Pr1 O5 Pr1 7.3(3) 5_656 6_556 ?
C11 C12 C13 120.6(8) . . ?
C11 C12 C15 120.6(8) . . ?
C13 C12 C15 118.8(8) . . ?
C9 C10 C11 122.7(9) . . ?
C9 C10 N2 106.2(8) . . ?
C11 C10 N2 131.0(9) . . ?
C10 C9 N1 107.3(8) . . ?
C10 C9 C14 121.4(8) . . ?
N1 C9 C14 131.2(8) . . ?
O4 C15 O3 126.0(8) . . ?
O4 C15 C12 118.1(9) . . ?
O3 C15 C12 115.9(8) . . ?
C12 C11 C10 116.7(9) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
N2 C8 N1 108.2(8) . . ?
N2 C8 C7 127.7(9) . . ?
N1 C8 C7 124.0(8) . . ?
C14 C13 C12 122.9(9) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C6 C7 C2 117.4(8) . . ?
C6 C7 C8 115.3(8) . . ?
C2 C7 C8 127.2(8) . . ?
O2 C1 O1 118.2(9) . . ?
O2 C1 C2 123.9(8) . . ?
O1 C1 C2 117.8(8) . . ?
O2 C1 Pr1 60.8(5) . . ?
O1 C1 Pr1 60.8(5) . . ?
C2 C1 Pr1 159.1(6) . . ?
O2 C1 Pr1 60.6(5) . 2_655 ?
O1 C1 Pr1 61.1(5) . 2_655 ?
C2 C1 Pr1 158.5(6) . 2_655 ?
Pr1 C1 Pr1 0.61(15) . 2_655 ?
C3 C2 C7 118.8(9) . . ?
C3 C2 C1 112.9(8) . . ?
C7 C2 C1 128.2(8) . . ?
C13 C14 C9 115.4(9) . . ?
C13 C14 H14 122.3 . . ?
C9 C14 H14 122.3 . . ?
C4 C3 C2 122.3(10) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C6 C7 123.0(10) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C4 C5 C6 118.5(10) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C8 N1 C9 108.5(7) . . ?
C8 N1 H1 125.8 . . ?
C9 N1 H1 125.8 . . ?
C8 N2 C10 109.8(8) . . ?
C8 N2 H2 125.1 . . ?
C10 N2 H2 125.1 . . ?
C1 O1 Pr1 91.3(6) . . ?
C1 O1 Pr1 93.4(6) . 2_655 ?
Pr1 O1 Pr1 2.2(2) . 2_655 ?
C1 O2 Pr1 91.4(5) . . ?
C1 O2 Pr1 94.1(5) . 2_655 ?
Pr1 O2 Pr1 2.72(19) . 2_655 ?
C15 O3 O5 97.5(7) . . ?
C15 O3 Pr1 132.5(6) . 5_656 ?
O5 O3 Pr1 54.6(7) . 5_656 ?
C15 O3 Pr1 126.7(5) . 6_556 ?
O5 O3 Pr1 53.6(7) . 6_556 ?
Pr1 O3 Pr1 5.9(2) 5_656 6_556 ?
C15 O4 Pr1 139.3(6) . 5_666 ?
C15 O4 Pr1 142.5(6) . 6_566 ?
Pr1 O4 Pr1 5.7(3) 5_666 6_566 ?
Pr1 Pr1 O5 86.37(16) 2_655 5_656 ?
Pr1 Pr1 O3 96(2) 2_655 5_656 ?
O5 Pr1 O3 45.89(18) 5_656 5_656 ?
Pr1 Pr1 O4 72(3) 2_655 5_666 ?
O5 Pr1 O4 126.2(3) 5_656 5_666 ?
O3 Pr1 O4 87.3(3) 5_656 5_666 ?
Pr1 Pr1 O2 150(2) 2_655 . ?
O5 Pr1 O2 117.4(3) 5_656 . ?
O3 Pr1 O2 88.9(3) 5_656 . ?
O4 Pr1 O2 78.3(3) 5_666 . ?
Pr1 Pr1 O4 102(3) 2_655 6_565 ?
O5 Pr1 O4 129.8(4) 5_656 6_565 ?
O3 Pr1 O4 160.8(3) 5_656 6_565 ?
O4 Pr1 O4 103.1(3) 5_666 6_565 ?
O2 Pr1 O4 77.7(3) . 6_565 ?
Pr1 Pr1 O1 156(2) 2_655 . ?
O5 Pr1 O1 75.6(2) 5_656 . ?
O3 Pr1 O1 83.0(3) 5_656 . ?
O4 Pr1 O1 132.0(3) 5_666 . ?
O2 Pr1 O1 54.8(2) . . ?
O4 Pr1 O1 78.1(3) 6_565 . ?
Pr1 Pr1 O3 78(2) 2_655 6 ?
O5 Pr1 O3 45.19(18) 5_656 6 ?
O3 Pr1 O3 91.1(3) 5_656 6 ?
O4 Pr1 O3 149.5(3) 5_666 6 ?
O2 Pr1 O3 132.2(3) . 6 ?
O4 Pr1 O3 87.9(3) 6_565 6 ?
O1 Pr1 O3 77.8(3) . 6 ?
Pr1 Pr1 O1 22(2) 2_655 2_655 ?
O5 Pr1 O1 70.16(19) 5_656 2_655 ?
O3 Pr1 O1 74.1(2) 5_656 2_655 ?
O4 Pr1 O1 72.7(3) 5_666 2_655 ?
O2 Pr1 O1 146.8(4) . 2_655 ?
O4 Pr1 O1 124.2(3) 6_565 2_655 ?
O1 Pr1 O1 145.7(3) . 2_655 ?
O3 Pr1 O1 77.5(2) 6 2_655 ?
Pr1 Pr1 O2 28(2) 2_655 2_655 ?
O5 Pr1 O2 108.4(3) 5_656 2_655 ?
O3 Pr1 O2 123.6(3) 5_656 2_655 ?
O4 Pr1 O2 72.6(2) 5_666 2_655 ?
O2 Pr1 O2 134.1(3) . 2_655 ?
O4 Pr1 O2 75.3(3) 6_565 2_655 ?
O1 Pr1 O2 147.7(4) . 2_655 ?
O3 Pr1 O2 83.2(3) 6 2_655 ?
O1 Pr1 O2 49.8(2) 2_655 2_655 ?
Pr1 Pr1 C1 172.5(18) 2_655 . ?
O5 Pr1 C1 100.3(3) 5_656 . ?
O3 Pr1 C1 90.9(3) 5_656 . ?
O4 Pr1 C1 106.1(3) 5_666 . ?
O2 Pr1 C1 27.8(2) . . ?
O4 Pr1 C1 70.9(3) 6_565 . ?
O1 Pr1 C1 28.0(2) . . ?
O3 Pr1 C1 104.4(3) 6 . ?
O1 Pr1 C1 164.9(3) 2_655 . ?
O2 Pr1 C1 144.9(3) 2_655 . ?
Pr1 Pr1 C1 6.9(16) 2_655 2_655 ?
O5 Pr1 C1 92.5(2) 5_656 2_655 ?
O3 Pr1 C1 98.4(3) 5_656 2_655 ?
O4 Pr1 C1 65.8(3) 5_666 2_655 ?
O2 Pr1 C1 142.8(3) . 2_655 ?
O4 Pr1 C1 100.6(3) 6_565 2_655 ?
O1 Pr1 C1 162.2(3) . 2_655 ?
O3 Pr1 C1 84.4(3) 6 2_655 ?
O1 Pr1 C1 25.5(2) 2_655 2_655 ?
O2 Pr1 C1 25.3(2) 2_655 2_655 ?
C1 Pr1 C1 167.2(4) . 2_655 ?
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
O5 O3 1.686(7) 2_656 ?
O5 O3 1.686(7) . ?
O5 Pr1 1.91(2) 5_656 ?
O5 Pr1 1.91(2) 6_556 ?
C12 C11 1.371(12) . ?
C12 C13 1.402(13) . ?
C12 C15 1.523(12) . ?
C10 C9 1.374(13) . ?
C10 C11 1.377(12) . ?
C10 N2 1.391(11) . ?
C9 N1 1.380(11) . ?
C9 C14 1.397(13) . ?
C15 O4 1.238(11) . ?
C15 O3 1.269(11) . ?
C11 H11 0.9300 . ?
C8 N2 1.321(11) . ?
C8 N1 1.360(12) . ?
C8 C7 1.457(13) . ?
C13 C14 1.374(13) . ?
C13 H13 0.9300 . ?
C7 C6 1.408(13) . ?
C7 C2 1.410(13) . ?
C1 O2 1.268(11) . ?
C1 O1 1.274(11) . ?
C1 C2 1.510(13) . ?
C1 Pr1 2.717(11) . ?
C1 Pr1 2.958(11) 2_655 ?
C2 C3 1.392(13) . ?
C14 H14 0.9300 . ?
C3 C4 1.385(14) . ?
C3 H3 0.9300 . ?
C6 C5 1.389(14) . ?
C6 H6 0.9300 . ?
C5 C4 1.377(16) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
O1 Pr1 2.372(8) . ?
O1 Pr1 2.595(8) 2_655 ?
O2 Pr1 2.372(8) . ?
O2 Pr1 2.584(8) 2_655 ?
O3 Pr1 2.309(8) 5_656 ?
O3 Pr1 2.348(8) 6_556 ?
O4 Pr1 2.385(8) 5_666 ?
O4 Pr1 2.322(8) 6_566 ?
Pr1 Pr1 0.243(10) 2_655 ?
Pr1 O5 1.91(2) 5_656 ?
Pr1 O3 2.309(8) 5_656 ?
Pr1 O4 2.385(8) 5_666 ?
Pr1 O4 2.322(8) 6_565 ?
Pr1 O3 2.348(8) 6 ?
Pr1 O1 2.594(8) 2_655 ?
Pr1 O2 2.584(8) 2_655 ?
Pr1 C1 2.958(11) 2_655 ?
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
C11 C10 C9 N1 177.0(8) . . . . ?
N2 C10 C9 N1 0.8(10) . . . . ?
C11 C10 C9 C14 -6.5(14) . . . . ?
N2 C10 C9 C14 177.3(8) . . . . ?
C11 C12 C15 O4 -157.5(8) . . . . ?
C13 C12 C15 O4 25.5(12) . . . . ?
C11 C12 C15 O3 22.5(12) . . . . ?
C13 C12 C15 O3 -154.5(8) . . . . ?
C13 C12 C11 C10 -1.9(13) . . . . ?
C15 C12 C11 C10 -178.9(8) . . . . ?
C9 C10 C11 C12 6.3(14) . . . . ?
N2 C10 C11 C12 -178.5(9) . . . . ?
C11 C12 C13 C14 -2.5(14) . . . . ?
C15 C12 C13 C14 174.5(8) . . . . ?
N2 C8 C7 C6 170.9(10) . . . . ?
N1 C8 C7 C6 -6.5(14) . . . . ?
N2 C8 C7 C2 -7.0(16) . . . . ?
N1 C8 C7 C2 175.6(9) . . . . ?
C6 C7 C2 C3 1.8(14) . . . . ?
C8 C7 C2 C3 179.7(9) . . . . ?
C6 C7 C2 C1 -175.2(10) . . . . ?
C8 C7 C2 C1 2.7(16) . . . . ?
O2 C1 C2 C3 -168.1(9) . . . . ?
O1 C1 C2 C3 8.5(12) . . . . ?
Pr1 C1 C2 C3 -72(2) . . . . ?
Pr1 C1 C2 C3 -73(2) 2_655 . . . ?
O2 C1 C2 C7 9.0(15) . . . . ?
O1 C1 C2 C7 -174.3(9) . . . . ?
Pr1 C1 C2 C7 105.3(18) . . . . ?
Pr1 C1 C2 C7 104.4(17) 2_655 . . . ?
C12 C13 C14 C9 2.5(14) . . . . ?
C10 C9 C14 C13 1.9(14) . . . . ?
N1 C9 C14 C13 177.5(9) . . . . ?
C7 C2 C3 C4 -3.0(15) . . . . ?
C1 C2 C3 C4 174.5(10) . . . . ?
C2 C7 C6 C5 0.2(16) . . . . ?
C8 C7 C6 C5 -177.9(10) . . . . ?
C7 C6 C5 C4 -1.2(18) . . . . ?
C6 C5 C4 C3 0.1(18) . . . . ?
C2 C3 C4 C5 2.0(17) . . . . ?
N2 C8 N1 C9 0.5(11) . . . . ?
C7 C8 N1 C9 178.3(8) . . . . ?
C10 C9 N1 C8 -0.8(10) . . . . ?
C14 C9 N1 C8 -176.9(10) . . . . ?
N1 C8 N2 C10 0.0(11) . . . . ?
C7 C8 N2 C10 -177.7(9) . . . . ?
C9 C10 N2 C8 -0.5(10) . . . . ?
C11 C10 N2 C8 -176.2(10) . . . . ?
O2 C1 O1 Pr1 20.7(9) . . . . ?
C2 C1 O1 Pr1 -156.2(7) . . . . ?
Pr1 C1 O1 Pr1 -0.6(3) 2_655 . . . ?
O2 C1 O1 Pr1 21.3(9) . . . 2_655 ?
C2 C1 O1 Pr1 -155.6(7) . . . 2_655 ?
Pr1 C1 O1 Pr1 0.6(3) . . . 2_655 ?
O1 C1 O2 Pr1 -20.7(8) . . . . ?
C2 C1 O2 Pr1 156.0(8) . . . . ?
Pr1 C1 O2 Pr1 0.7(2) 2_655 . . . ?
O1 C1 O2 Pr1 -21.4(9) . . . 2_655 ?
C2 C1 O2 Pr1 155.3(8) . . . 2_655 ?
Pr1 C1 O2 Pr1 -0.7(2) . . . 2_655 ?
O4 C15 O3 O5 -45.1(11) . . . . ?
C12 C15 O3 O5 134.9(8) . . . . ?
O4 C15 O3 Pr1 -92.9(11) . . . 5_656 ?
C12 C15 O3 Pr1 87.1(9) . . . 5_656 ?
O4 C15 O3 Pr1 -94.7(10) . . . 6_556 ?
C12 C15 O3 Pr1 85.3(8) . . . 6_556 ?
O3 O5 O3 C15 -134.3(5) 2_656 . . . ?
Pr1 O5 O3 C15 -137.9(5) 5_656 . . . ?
Pr1 O5 O3 C15 -130.7(5) 6_556 . . . ?
O3 O5 O3 Pr1 3.60(15) 2_656 . . 5_656 ?
Pr1 O5 O3 Pr1 7.2(3) 6_556 . . 5_656 ?
O3 O5 O3 Pr1 -3.58(15) 2_656 . . 6_556 ?
Pr1 O5 O3 Pr1 -7.2(3) 5_656 . . 6_556 ?
O3 C15 O4 Pr1 3.4(15) . . . 5_666 ?
C12 C15 O4 Pr1 -176.6(6) . . . 5_666 ?
O3 C15 O4 Pr1 10.9(16) . . . 6_566 ?
C12 C15 O4 Pr1 -169.1(7) . . . 6_566 ?
