#------------------------------------------------------------------------------
#$Date: 2023-02-09 11:47:06 +0200 (Thu, 09 Feb 2023) $
#$Revision: 280840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106737.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_8106737
loop_
_publ_author_name
'Li, Dong-Mi'
'Li, Shi-Hui'
_publ_section_title
;
 Crystal structure of 4,4′-(1,4-phenylene)bis(pyridin-1-ium)
 catena-poly[diaqua-bis(μ2-3′,5′-dicarboxy-[1,1′-biphenyl]-2,5-dicarboxylato-κ2
 O:O′] dihydrate, C48H42O22N2Ca
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              971
_journal_page_last               973
_journal_paper_doi               10.1515/ncrs-2017-0104
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C48 H42 Ca N2 O22'
_chemical_formula_weight         1038.92
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.687(3)
_cell_angle_beta                 82.667(2)
_cell_angle_gamma                73.303(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2548(2)
_cell_length_b                   11.7056(4)
_cell_length_c                   14.6024(4)
_cell_measurement_reflns_used    1150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.34
_cell_volume                     1132.76(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13169
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9380
_exptl_absorpt_correction_T_min  0.9111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.6298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                3588
_reflns_number_total             4209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0104_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106737
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 1.0000 0.0000 0.0000 0.02588(15) Uani 1 2 d S . .
N1 N 0.2888(3) 1.01816(15) 0.45096(12) 0.0345(4) Uani 1 1 d . . .
H1 H 0.2532 1.0972 0.4424 0.041 Uiso 1 1 calc R . .
O1 O 0.4591(3) 0.18976(17) 0.83379(12) 0.0547(5) Uani 1 1 d . . .
H1W H 0.4119 0.2740 0.8305 0.082 Uiso 1 1 d R . .
H2W H 0.5978 0.1585 0.8399 0.082 Uiso 1 1 d R . .
O2 O 0.2174(3) 0.11264(16) 0.17397(13) 0.0566(5) Uani 1 1 d . . .
H3W H 0.1683 0.0445 0.1937 0.085 Uiso 1 1 d R . .
H4W H 0.1453 0.1591 0.2146 0.085 Uiso 1 1 d R . .
O3 O 0.8053(3) -0.13190(19) 0.01694(13) 0.0672(6) Uani 1 1 d . . .
H5W H 0.6933 -0.1436 0.0546 0.101 Uiso 1 1 d R . .
H6W H 0.7656 -0.1347 -0.0415 0.101 Uiso 1 1 d R . .
O4 O 0.6941(2) 0.12995(13) 0.22316(9) 0.0355(4) Uani 1 1 d . . .
H4 H 0.7710 0.0613 0.2332 0.053 Uiso 1 1 calc R . .
O5 O 0.7544(2) 0.12476(14) 0.07079(10) 0.0426(4) Uani 1 1 d . . .
O6 O 0.3233(2) 0.44671(14) -0.17993(10) 0.0420(4) Uani 1 1 d . . .
O7 O 0.1378(2) 0.61116(13) -0.13538(10) 0.0333(3) Uani 1 1 d . . .
H7 H 0.0994 0.6317 -0.1899 0.050 Uiso 1 1 calc R . .
O8 O 0.0341(2) 0.27860(12) 0.29264(9) 0.0309(3) Uani 1 1 d . . .
O9 O 0.1961(2) 0.26086(13) 0.41699(10) 0.0406(4) Uani 1 1 d . . .
O10 O -0.0899(2) 0.91697(13) 0.28802(10) 0.0425(4) Uani 1 1 d . . .
O11 O 0.1001(2) 0.90262(12) 0.15765(9) 0.0322(3) Uani 1 1 d . . .
C1 C 0.6625(3) 0.17342(17) 0.13190(14) 0.0265(4) Uani 1 1 d . . .
C2 C 0.5037(2) 0.28865(16) 0.10597(13) 0.0216(4) Uani 1 1 d . . .
C3 C 0.4078(2) 0.34745(16) 0.17488(13) 0.0216(4) Uani 1 1 d . . .
H3 H 0.4418 0.3134 0.2385 0.026 Uiso 1 1 calc R . .
C4 C 0.2618(2) 0.45656(16) 0.14985(12) 0.0206(4) Uani 1 1 d . . .
C5 C 0.2147(2) 0.50630(17) 0.05356(13) 0.0224(4) Uani 1 1 d . . .
H5 H 0.1187 0.5800 0.0355 0.027 Uiso 1 1 calc R . .
C6 C 0.3090(2) 0.44742(17) -0.01549(13) 0.0227(4) Uani 1 1 d . . .
C7 C 0.4535(3) 0.33835(17) 0.01096(13) 0.0242(4) Uani 1 1 d . . .
H7A H 0.5168 0.2984 -0.0350 0.029 Uiso 1 1 calc R . .
C8 C 0.1599(2) 0.52225(16) 0.22214(12) 0.0212(4) Uani 1 1 d . . .
C9 C 0.0900(3) 0.46126(16) 0.31216(12) 0.0218(4) Uani 1 1 d . . .
C10 C -0.0050(3) 0.52967(17) 0.37542(13) 0.0273(4) Uani 1 1 d . . .
H10 H -0.0523 0.4892 0.4347 0.033 Uiso 1 1 calc R . .
C11 C -0.0309(3) 0.65637(17) 0.35245(13) 0.0278(4) Uani 1 1 d . . .
H11 H -0.0953 0.7005 0.3957 0.033 Uiso 1 1 calc R . .
C12 C 0.0403(3) 0.71765(17) 0.26370(13) 0.0243(4) Uani 1 1 d . . .
C13 C 0.1340(3) 0.64953(16) 0.20039(13) 0.0233(4) Uani 1 1 d . . .
H13 H 0.1811 0.6905 0.1413 0.028 Uiso 1 1 calc R . .
C14 C 0.1083(3) 0.32310(17) 0.34219(13) 0.0236(4) Uani 1 1 d . . .
C15 C 0.0143(3) 0.85504(17) 0.23481(13) 0.0274(4) Uani 1 1 d . . .
C16 C 0.2583(3) 0.50040(18) -0.11864(13) 0.0265(4) Uani 1 1 d . . .
C17 C 0.3978(3) 0.76490(18) 0.47631(14) 0.0291(4) Uani 1 1 d . . .
C18 C 0.2905(3) 0.81753(19) 0.54730(15) 0.0344(5) Uani 1 1 d . . .
H18 H 0.2548 0.7665 0.6049 0.041 Uiso 1 1 calc R . .
C19 C 0.2377(3) 0.94354(19) 0.53270(15) 0.0353(5) Uani 1 1 d . . .
H19 H 0.1655 0.9774 0.5803 0.042 Uiso 1 1 calc R . .
C20 C 0.3946(3) 0.9715(2) 0.38244(15) 0.0388(5) Uani 1 1 d . . .
H20 H 0.4306 1.0250 0.3263 0.047 Uiso 1 1 calc R . .
C21 C 0.4512(3) 0.84654(19) 0.39320(15) 0.0364(5) Uani 1 1 d . . .
H21 H 0.5258 0.8159 0.3447 0.044 Uiso 1 1 calc R . .
C22 C 0.4509(3) 0.62914(18) 0.48863(14) 0.0292(4) Uani 1 1 d . . .
C23 C 0.4801(3) 0.58160(19) 0.40948(15) 0.0357(5) Uani 1 1 d . . .
H23 H 0.4665 0.6360 0.3481 0.043 Uiso 1 1 calc R . .
C24 C 0.4716(3) 0.54417(19) 0.57991(15) 0.0355(5) Uani 1 1 d . . .
H24 H 0.4523 0.5732 0.6341 0.043 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'
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'
Ca Ca 0.2262 0.3064 '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
O5 Ca1 O5 180.00(10) . 2_755
O5 Ca1 O3 91.12(7) . 2_755
O5 Ca1 O3 88.88(7) 2_755 2_755
O5 Ca1 O3 88.88(7) . .
O5 Ca1 O3 91.12(7) 2_755 .
O3 Ca1 O3 180.00(7) 2_755 .
O5 Ca1 O11 95.63(5) . 2_665
O5 Ca1 O11 84.37(5) 2_755 2_665
O3 Ca1 O11 90.95(6) 2_755 2_665
O3 Ca1 O11 89.05(6) . 2_665
O5 Ca1 O11 84.37(5) . 1_645
O5 Ca1 O11 95.63(5) 2_755 1_645
O3 Ca1 O11 89.05(6) 2_755 1_645
O3 Ca1 O11 90.95(6) . 1_645
O11 Ca1 O11 180.00(8) 2_665 1_645
C20 N1 C19 120.65(18) . .
C20 N1 H1 119.7 . .
C19 N1 H1 119.7 . .
H1W O1 H2W 113.8 . .
H3W O2 H4W 100.2 . .
Ca1 O3 H5W 134.3 . .
Ca1 O3 H6W 114.8 . .
H5W O3 H6W 97.3 . .
C1 O4 H4 109.5 . .
C1 O5 Ca1 159.61(14) . .
C16 O7 H7 109.5 . .
C15 O11 Ca1 132.64(13) . 1_465
O5 C1 O4 123.75(17) . .
O5 C1 C2 121.40(17) . .
O4 C1 C2 114.85(15) . .
C7 C2 C3 120.05(16) . .
C7 C2 C1 118.90(16) . .
C3 C2 C1 121.04(16) . .
C2 C3 C4 120.77(17) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 118.46(16) . .
C3 C4 C8 121.64(16) . .
C5 C4 C8 119.88(15) . .
C6 C5 C4 121.01(16) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C5 119.68(17) . .
C7 C6 C16 119.24(16) . .
C5 C6 C16 121.07(16) . .
C6 C7 C2 120.02(16) . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
C13 C8 C9 118.30(16) . .
C13 C8 C4 118.70(16) . .
C9 C8 C4 122.99(16) . .
C10 C9 C8 119.40(17) . .
C10 C9 C14 118.17(16) . .
C8 C9 C14 122.39(16) . .
C11 C10 C9 121.61(17) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 119.45(17) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 118.93(17) . .
C13 C12 C15 119.45(16) . .
C11 C12 C15 121.61(16) . .
C12 C13 C8 122.30(17) . .
C12 C13 H13 118.8 . .
C8 C13 H13 118.8 . .
O9 C14 O8 124.25(18) . .
O9 C14 C9 116.69(17) . .
O8 C14 C9 119.06(16) . .
O10 C15 O11 123.44(18) . .
O10 C15 C12 118.48(17) . .
O11 C15 C12 118.08(16) . .
O6 C16 O7 123.94(18) . .
O6 C16 C6 123.46(18) . .
O7 C16 C6 112.59(16) . .
C21 C17 C18 116.58(19) . .
C21 C17 C22 121.66(18) . .
C18 C17 C22 121.76(18) . .
C19 C18 C17 120.56(19) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
N1 C19 C18 120.63(19) . .
N1 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
N1 C20 C21 121.2(2) . .
N1 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C17 120.4(2) . .
C20 C21 H21 119.8 . .
C17 C21 H21 119.8 . .
C23 C22 C24 117.58(19) . .
C23 C22 C17 120.98(18) . .
C24 C22 C17 121.44(18) . .
C24 C23 C22 121.47(19) 2_666 .
C24 C23 H23 119.3 2_666 .
C22 C23 H23 119.3 . .
C23 C24 C22 120.96(19) 2_666 .
C23 C24 H24 119.5 2_666 .
C22 C24 H24 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O5 2.3040(13) .
Ca1 O5 2.3040(13) 2_755
Ca1 O3 2.3186(18) 2_755
Ca1 O3 2.3186(18) .
Ca1 O11 2.3486(13) 2_665
Ca1 O11 2.3486(13) 1_645
N1 C20 1.333(3) .
N1 C19 1.333(3) .
N1 H1 0.8600 .
O1 H1W 0.9345 .
O1 H2W 0.9733 .
O2 H3W 0.9195 .
O2 H4W 0.9337 .
O3 H5W 0.9416 .
O3 H6W 0.9478 .
O4 C1 1.302(2) .
O4 H4 0.8200 .
O5 C1 1.224(2) .
O6 C16 1.215(2) .
O7 C16 1.311(2) .
O7 H7 0.8200 .
O8 C14 1.253(2) .
O9 C14 1.252(2) .
O10 C15 1.253(2) .
O11 C15 1.271(2) .
O11 Ca1 2.3486(13) 1_465
C1 C2 1.485(2) .
C2 C7 1.387(3) .
C2 C3 1.389(2) .
C3 C4 1.389(2) .
C3 H3 0.9300 .
C4 C5 1.398(3) .
C4 C8 1.486(2) .
C5 C6 1.388(3) .
C5 H5 0.9300 .
C6 C7 1.385(3) .
C6 C16 1.498(3) .
C7 H7A 0.9300 .
C8 C13 1.389(2) .
C8 C9 1.405(2) .
C9 C10 1.389(3) .
C9 C14 1.515(2) .
C10 C11 1.381(3) .
C10 H10 0.9300 .
C11 C12 1.396(3) .
C11 H11 0.9300 .
C12 C13 1.385(3) .
C12 C15 1.497(3) .
C13 H13 0.9300 .
C17 C21 1.392(3) .
C17 C18 1.399(3) .
C17 C22 1.484(3) .
C18 C19 1.370(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.367(3) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.394(3) .
C22 C24 1.402(3) .
C23 C24 1.377(3) 2_666
C23 H23 0.9300 .
C24 C23 1.377(3) 2_666
C24 H24 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O8 0.82 1.77 2.5564(18) 159.4 2_565
O4 H4 O10 0.82 1.71 2.5094(18) 163.3 1_645
O3 H6W O2 0.95 1.87 2.752(3) 154.5 2_655
O3 H5W O1 0.94 1.88 2.773(2) 157.7 2_656
O2 H4W O8 0.93 1.99 2.912(2) 167.7 .
O2 H3W O11 0.92 2.08 2.903(2) 147.7 1_545
O1 H2W O11 0.97 2.10 3.073(2) 175.8 2_666
O1 H1W O6 0.93 1.90 2.837(2) 177.8 1_556
N1 H1 O9 0.86 1.77 2.630(2) 175.1 1_565
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
O5 Ca1 O5 C1 57(100) 2_755 . . .
O3 Ca1 O5 C1 -75.1(4) 2_755 . . .
O3 Ca1 O5 C1 104.9(4) . . . .
O11 Ca1 O5 C1 -166.2(4) 2_665 . . .
O11 Ca1 O5 C1 13.8(4) 1_645 . . .
Ca1 O5 C1 O4 -17.4(6) . . . .
Ca1 O5 C1 C2 162.6(3) . . . .
O5 C1 C2 C7 3.1(3) . . . .
O4 C1 C2 C7 -176.88(17) . . . .
O5 C1 C2 C3 -176.04(19) . . . .
O4 C1 C2 C3 4.0(3) . . . .
C7 C2 C3 C4 -0.3(3) . . . .
C1 C2 C3 C4 178.75(17) . . . .
C2 C3 C4 C5 -0.5(3) . . . .
C2 C3 C4 C8 -178.83(17) . . . .
C3 C4 C5 C6 1.0(3) . . . .
C8 C4 C5 C6 179.36(17) . . . .
C4 C5 C6 C7 -0.6(3) . . . .
C4 C5 C6 C16 179.80(17) . . . .
C5 C6 C7 C2 -0.2(3) . . . .
C16 C6 C7 C2 179.34(17) . . . .
C3 C2 C7 C6 0.7(3) . . . .
C1 C2 C7 C6 -178.40(17) . . . .
C3 C4 C8 C13 132.79(19) . . . .
C5 C4 C8 C13 -45.5(2) . . . .
C3 C4 C8 C9 -46.6(3) . . . .
C5 C4 C8 C9 135.14(19) . . . .
C13 C8 C9 C10 1.1(3) . . . .
C4 C8 C9 C10 -179.52(17) . . . .
C13 C8 C9 C14 179.03(16) . . . .
C4 C8 C9 C14 -1.6(3) . . . .
C8 C9 C10 C11 -0.7(3) . . . .
C14 C9 C10 C11 -178.68(17) . . . .
C9 C10 C11 C12 -0.2(3) . . . .
C10 C11 C12 C13 0.6(3) . . . .
C10 C11 C12 C15 179.35(18) . . . .
C11 C12 C13 C8 -0.1(3) . . . .
C15 C12 C13 C8 -178.91(17) . . . .
C9 C8 C13 C12 -0.7(3) . . . .
C4 C8 C13 C12 179.87(17) . . . .
C10 C9 C14 O9 -60.0(2) . . . .
C8 C9 C14 O9 122.1(2) . . . .
C10 C9 C14 O8 119.0(2) . . . .
C8 C9 C14 O8 -58.9(2) . . . .
Ca1 O11 C15 O10 -83.5(2) 1_465 . . .
Ca1 O11 C15 C12 96.85(19) 1_465 . . .
C13 C12 C15 O10 171.79(18) . . . .
C11 C12 C15 O10 -7.0(3) . . . .
C13 C12 C15 O11 -8.6(3) . . . .
C11 C12 C15 O11 172.66(18) . . . .
C7 C6 C16 O6 7.7(3) . . . .
C5 C6 C16 O6 -172.77(19) . . . .
C7 C6 C16 O7 -171.73(17) . . . .
C5 C6 C16 O7 7.8(3) . . . .
C21 C17 C18 C19 1.9(3) . . . .
C22 C17 C18 C19 -177.71(19) . . . .
C20 N1 C19 C18 -1.0(3) . . . .
C17 C18 C19 N1 -0.5(3) . . . .
C19 N1 C20 C21 1.0(3) . . . .
N1 C20 C21 C17 0.5(3) . . . .
C18 C17 C21 C20 -1.9(3) . . . .
C22 C17 C21 C20 177.8(2) . . . .
C21 C17 C22 C23 -27.6(3) . . . .
C18 C17 C22 C23 152.0(2) . . . .
C21 C17 C22 C24 153.2(2) . . . .
C18 C17 C22 C24 -27.3(3) . . . .
C24 C22 C23 C24 -0.4(4) . . . 2_666
C17 C22 C23 C24 -179.7(2) . . . 2_666
C23 C22 C24 C23 0.4(4) . . . 2_666
C17 C22 C24 C23 179.7(2) . . . 2_666
