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#$Date: 2022-06-13 11:48:57 +0300 (Mon, 13 Jun 2022) $
#$Revision: 275992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/53/8105397.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_8105397
loop_
_publ_author_name
'Hu, Xu-Ze'
'Zhao, Yan'
_publ_section_title
;
 Crystal structure of
 4-(4′-(pyridin-4-yl)-[1,1′-biphenyl]-4-yl)pyridin-1-ium
 2-carboxy-4-(3,5-dicarboxyphenoxy)benzoate hydrate, C38H28N2O10
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1125
_journal_page_last               1127
_journal_paper_doi               10.1515/ncrs-2020-0198
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C22 H17 N2, H2 O, C16 H9 O9'
_chemical_formula_sum            'C38 H28 N2 O10'
_chemical_formula_weight         672.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.195(5)
_cell_angle_beta                 103.259(5)
_cell_angle_gamma                97.356(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3207(6)
_cell_length_b                   11.9296(6)
_cell_length_c                   13.6079(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1564.57(18)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0438
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18117
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9584
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0537
_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)+(0.0525P)²+0.5086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                4276
_reflns_number_total             5833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2020-0198_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1564.58(15)
_cod_database_code               8105397
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C4(H4), C6(H6), C8(H8A), C11(H11), C12(H12), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.224
_oxdiff_exptl_absorpt_empirical_full_min 0.595
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N -0.2875(2) 0.6847(2) 0.2081(2) 0.0573(6) Uani 1 d . . .
N2 N 0.71427(18) 1.24740(18) -0.19622(18) 0.0446(5) Uani 1 d . . .
H2 H 0.7707 1.2734 -0.2201 0.053 Uiso 1 calc . . R
O1 O 0.7567(2) 0.9469(2) 0.5283(3) 0.1092(9) Uani 1 d . . .
H1A H 0.6816 0.9089 0.5152 0.164 Uiso 1 d . . G
H1B H 0.7527 1.0205 0.5355 0.164 Uiso 1 d . . G
O2 O 0.12326(14) 0.36157(17) 0.34295(14) 0.0494(4) Uani 1 d . . .
O3 O -0.08200(18) 0.3501(2) 0.75002(17) 0.0628(5) Uani 1 d . . .
O4 O -0.21991(15) 0.20948(17) 0.58662(16) 0.0536(5) Uani 1 d . . .
O5 O 0.09728(19) 0.53173(19) 0.82137(15) 0.0654(5) Uani 1 d . . .
O6 O 0.2084(2) 0.62335(16) 0.75194(17) 0.0747(6) Uani 1 d . . .
O7 O 0.47847(16) 0.18561(18) 0.48554(18) 0.0633(5) Uani 1 d . . .
O8 O 0.63586(15) 0.26974(17) 0.44637(17) 0.0521(5) Uani 1 d . . .
H8 H 0.6758 0.2393 0.4827 0.078 Uiso 1 calc . . GR
O9 O 0.59516(16) 0.5628(2) 0.2899(2) 0.0708(6) Uani 1 d . . .
H9 H 0.6194 0.6029 0.2589 0.106 Uiso 1 calc . . GR
O10 O 0.40695(17) 0.54724(18) 0.18354(17) 0.0622(5) Uani 1 d . . .
C1 C 0.42198(19) 0.45077(18) 0.30505(18) 0.0319(5) Uani 1 d . . .
C2 C 0.49480(19) 0.39033(18) 0.35241(18) 0.0320(5) Uani 1 d . . .
H2A H 0.5778 0.3970 0.3533 0.038 Uiso 1 calc . . R
C3 C 0.44390(19) 0.31980(18) 0.39865(17) 0.0307(5) Uani 1 d . . .
C4 C 0.32082(19) 0.31191(19) 0.40015(18) 0.0342(5) Uani 1 d . . .
H4 H 0.2872 0.2666 0.4328 0.041 Uiso 1 calc . . R
C5 C 0.24928(19) 0.37217(19) 0.35258(18) 0.0335(5) Uani 1 d . . .
C6 C 0.2983(2) 0.44027(19) 0.30412(18) 0.0334(5) Uani 1 d . . .
H6 H 0.2483 0.4790 0.2709 0.040 Uiso 1 calc . . R
C7 C 0.07899(19) 0.3430(2) 0.42363(19) 0.0350(5) Uani 1 d . . .
C8 C 0.12058(19) 0.4346(2) 0.5367(2) 0.0360(5) Uani 1 d . . .
H8A H 0.1864 0.5053 0.5611 0.043 Uiso 1 calc . . R
C9 C 0.06694(19) 0.42424(18) 0.61558(19) 0.0321(5) Uani 1 d . . .
C10 C -0.03566(19) 0.31775(19) 0.57623(19) 0.0332(5) Uani 1 d . . .
C11 C -0.0720(2) 0.2258(2) 0.4616(2) 0.0410(6) Uani 1 d . . .
H11 H -0.1374 0.1540 0.4354 0.049 Uiso 1 calc . . R
C12 C -0.0156(2) 0.2363(2) 0.3855(2) 0.0420(6) Uani 1 d . . .
H12 H -0.0411 0.1724 0.3097 0.050 Uiso 1 calc . . R
C13 C -0.1165(2) 0.2919(2) 0.6433(2) 0.0415(6) Uani 1 d . . .
C14 C 0.1288(2) 0.5346(2) 0.7357(2) 0.0462(6) Uani 1 d . . .
C15 C 0.5192(2) 0.2515(2) 0.44782(19) 0.0365(5) Uani 1 d . . .
C16 C 0.4735(2) 0.5256(2) 0.2526(2) 0.0378(5) Uani 1 d . . .
C17 C -0.2871(2) 0.6301(3) 0.1005(3) 0.0585(7) Uani 1 d . . .
H17 H -0.3475 0.5541 0.0480 0.070 Uiso 1 calc . . R
C18 C -0.2021(2) 0.6800(2) 0.0627(2) 0.0508(6) Uani 1 d . . .
H18 H -0.2057 0.6378 -0.0137 0.061 Uiso 1 calc . . R
C19 C -0.1105(2) 0.7938(2) 0.1384(2) 0.0386(5) Uani 1 d . . .
C20 C -0.1131(2) 0.8507(2) 0.2503(2) 0.0535(7) Uani 1 d . . .
H20 H -0.0553 0.9279 0.3045 0.064 Uiso 1 calc . . R
C21 C -0.2005(3) 0.7937(3) 0.2814(3) 0.0600(8) Uani 1 d . . .
H21 H -0.1989 0.8331 0.3573 0.072 Uiso 1 calc . . R
C22 C -0.0146(2) 0.84990(19) 0.1021(2) 0.0353(5) Uani 1 d . . .
C23 C -0.0270(2) 0.8068(2) -0.0134(2) 0.0428(6) Uani 1 d . . .
H23 H -0.0973 0.7426 -0.0687 0.051 Uiso 1 calc . . R
C24 C 0.0622(2) 0.8571(2) -0.0472(2) 0.0401(5) Uani 1 d . . .
H24 H 0.0512 0.8256 -0.1250 0.048 Uiso 1 calc . . R
C25 C 0.16870(19) 0.95420(18) 0.03195(19) 0.0324(5) Uani 1 d . . .
C26 C 0.1809(2) 0.99723(19) 0.14722(19) 0.0391(5) Uani 1 d . . .
H26 H 0.2511 1.0617 0.2025 0.047 Uiso 1 calc . . R
C27 C 0.0918(2) 0.9466(2) 0.1813(2) 0.0407(6) Uani 1 d . . .
H27 H 0.1029 0.9779 0.2590 0.049 Uiso 1 calc . . R
C28 C 0.26451(19) 1.00712(18) -0.00595(19) 0.0328(5) Uani 1 d . . .
C29 C 0.2829(2) 0.9330(2) -0.10978(19) 0.0382(5) Uani 1 d . . .
H29 H 0.2353 0.8486 -0.1553 0.046 Uiso 1 calc . . R
C30 C 0.3699(2) 0.9823(2) -0.14636(19) 0.0391(5) Uani 1 d . . .
H30 H 0.3791 0.9311 -0.2167 0.047 Uiso 1 calc . . R
C31 C 0.44468(19) 1.10763(19) -0.07978(19) 0.0338(5) Uani 1 d . . .
C32 C 0.4289(2) 1.1806(2) 0.02509(19) 0.0394(6) Uani 1 d . . .
H32 H 0.4788 1.2638 0.0719 0.047 Uiso 1 calc . . R
C33 C 0.3405(2) 1.13191(19) 0.06118(19) 0.0386(5) Uani 1 d . . .
H33 H 0.3314 1.1832 0.1316 0.046 Uiso 1 calc . . R
C34 C 0.5378(2) 1.15933(19) -0.12028(19) 0.0348(5) Uani 1 d . . .
C35 C 0.5175(2) 1.1191(2) -0.2365(2) 0.0444(6) Uani 1 d . . .
H35 H 0.4428 1.0608 -0.2899 0.053 Uiso 1 calc . . R
C36 C 0.6068(2) 1.1649(2) -0.2723(2) 0.0487(6) Uani 1 d . . .
H36 H 0.5923 1.1384 -0.3499 0.058 Uiso 1 calc . . R
C37 C 0.7371(2) 1.2907(2) -0.0843(2) 0.0431(6) Uani 1 d . . .
H37 H 0.8124 1.3499 -0.0332 0.052 Uiso 1 calc . . R
C38 C 0.6506(2) 1.2488(2) -0.0441(2) 0.0384(5) Uani 1 d . . .
H38 H 0.6669 1.2800 0.0343 0.046 Uiso 1 calc . . R
H3 H 0.017(4) 0.449(4) 0.796(3) 0.120(13) Uiso 1 d . . .
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'
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'
H H 0.0000 0.0000 '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
C17 N1 C21 117.1(2) . .
C36 N2 H2 119.1 . .
C36 N2 C37 121.90(19) . .
C37 N2 H2 119.1 . .
H1A O1 H1B 104.5 . .
C5 O2 C7 119.21(17) . .
C13 O3 H3 113.6(15) . .
C14 O5 H3 114.2(18) . .
C15 O8 H8 109.5 . .
C16 O9 H9 109.5 . .
C2 C1 C6 119.59(18) . .
C2 C1 C16 121.30(18) . .
C6 C1 C16 119.1(2) . .
C1 C2 H2A 120.0 . .
C1 C2 C3 120.03(19) . .
C3 C2 H2A 120.0 . .
C2 C3 C4 120.3(2) . .
C2 C3 C15 121.16(18) . .
C4 C3 C15 118.52(18) . .
C3 C4 H4 120.5 . .
C5 C4 C3 119.10(18) . .
C5 C4 H4 120.5 . .
C4 C5 O2 122.88(18) . .
C4 C5 C6 120.99(19) . .
C6 C5 O2 115.98(19) . .
C1 C6 H6 120.0 . .
C5 C6 C1 119.9(2) . .
C5 C6 H6 120.0 . .
C8 C7 O2 121.14(19) . .
C12 C7 O2 117.9(2) . .
C12 C7 C8 120.65(19) . .
C7 C8 H8A 119.1 . .
C7 C8 C9 121.75(19) . .
C9 C8 H8A 119.1 . .
C8 C9 C10 118.3(2) . .
C8 C9 C14 112.89(19) . .
C10 C9 C14 128.77(19) . .
C9 C10 C13 127.9(2) . .
C11 C10 C9 117.71(18) . .
C11 C10 C13 114.32(19) . .
C10 C11 H11 118.5 . .
C12 C11 C10 123.0(2) . .
C12 C11 H11 118.5 . .
C7 C12 C11 118.5(2) . .
C7 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
O3 C13 O4 121.2(2) . .
O3 C13 C10 121.6(2) . .
O4 C13 C10 117.2(2) . .
O5 C14 C9 120.0(2) . .
O6 C14 O5 120.3(2) . .
O6 C14 C9 119.7(2) . .
O7 C15 O8 122.7(2) . .
O7 C15 C3 123.87(19) . .
O8 C15 C3 113.46(17) . .
O9 C16 C1 112.6(2) . .
O10 C16 O9 125.0(2) . .
O10 C16 C1 122.4(2) . .
N1 C17 H17 118.3 . .
N1 C17 C18 123.3(3) . .
C18 C17 H17 118.3 . .
C17 C18 H18 119.9 . .
C17 C18 C19 120.1(3) . .
C19 C18 H18 119.9 . .
C18 C19 C22 122.1(2) . .
C20 C19 C18 115.9(2) . .
C20 C19 C22 122.0(2) . .
C19 C20 H20 119.9 . .
C21 C20 C19 120.3(2) . .
C21 C20 H20 119.9 . .
N1 C21 C20 123.2(3) . .
N1 C21 H21 118.4 . .
C20 C21 H21 118.4 . .
C23 C22 C19 121.3(2) . .
C27 C22 C19 121.7(2) . .
C27 C22 C23 116.97(19) . .
C22 C23 H23 119.3 . .
C24 C23 C22 121.5(2) . .
C24 C23 H23 119.3 . .
C23 C24 H24 119.2 . .
C23 C24 C25 121.6(2) . .
C25 C24 H24 119.2 . .
C24 C25 C28 121.0(2) . .
C26 C25 C24 116.81(18) . .
C26 C25 C28 122.17(19) . .
C25 C26 H26 119.2 . .
C27 C26 C25 121.6(2) . .
C27 C26 H26 119.2 . .
C22 C27 H27 119.3 . .
C26 C27 C22 121.5(2) . .
C26 C27 H27 119.3 . .
C29 C28 C25 120.99(18) . .
C29 C28 C33 117.48(18) . .
C33 C28 C25 121.53(18) . .
C28 C29 H29 119.4 . .
C30 C29 C28 121.24(19) . .
C30 C29 H29 119.4 . .
C29 C30 H30 119.4 . .
C29 C30 C31 121.2(2) . .
C31 C30 H30 119.4 . .
C30 C31 C34 120.53(19) . .
C32 C31 C30 117.69(18) . .
C32 C31 C34 121.77(18) . .
C31 C32 H32 119.4 . .
C33 C32 C31 121.23(19) . .
C33 C32 H32 119.4 . .
C28 C33 H33 119.4 . .
C32 C33 C28 121.16(19) . .
C32 C33 H33 119.4 . .
C35 C34 C31 121.4(2) . .
C35 C34 C38 117.14(19) . .
C38 C34 C31 121.5(2) . .
C34 C35 H35 119.8 . .
C36 C35 C34 120.4(2) . .
C36 C35 H35 119.8 . .
N2 C36 C35 120.0(2) . .
N2 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
N2 C37 H37 119.8 . .
N2 C37 C38 120.4(2) . .
C38 C37 H37 119.8 . .
C34 C38 H38 119.9 . .
C37 C38 C34 120.1(2) . .
C37 C38 H38 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C17 1.327(3) .
N1 C21 1.331(3) .
N2 H2 0.8600 .
N2 C36 1.330(3) .
N2 C37 1.330(3) .
O1 H1A 0.8501 .
O1 H1B 0.8498 .
O2 C5 1.387(2) .
O2 C7 1.391(2) .
O3 C13 1.247(3) .
O3 H3 1.32(4) .
O4 C13 1.256(3) .
O5 C14 1.307(3) .
O5 H3 1.12(4) .
O6 C14 1.203(3) .
O7 C15 1.205(2) .
O8 H8 0.8200 .
O8 C15 1.317(2) .
O9 H9 0.8200 .
O9 C16 1.297(3) .
O10 C16 1.204(3) .
C1 C2 1.385(3) .
C1 C6 1.386(3) .
C1 C16 1.499(3) .
C2 H2A 0.9300 .
C2 C3 1.389(3) .
C3 C4 1.390(3) .
C3 C15 1.490(3) .
C4 H4 0.9300 .
C4 C5 1.377(3) .
C5 C6 1.382(3) .
C6 H6 0.9300 .
C7 C8 1.374(3) .
C7 C12 1.367(3) .
C8 H8A 0.9300 .
C8 C9 1.388(3) .
C9 C10 1.417(3) .
C9 C14 1.517(3) .
C10 C11 1.392(3) .
C10 C13 1.522(3) .
C11 H11 0.9300 .
C11 C12 1.376(3) .
C12 H12 0.9300 .
C17 H17 0.9300 .
C17 C18 1.375(3) .
C18 H18 0.9300 .
C18 C19 1.392(3) .
C19 C20 1.387(3) .
C19 C22 1.487(3) .
C20 H20 0.9300 .
C20 C21 1.374(3) .
C21 H21 0.9300 .
C22 C23 1.395(3) .
C22 C27 1.390(3) .
C23 H23 0.9300 .
C23 C24 1.373(3) .
C24 H24 0.9300 .
C24 C25 1.393(3) .
C25 C26 1.393(3) .
C25 C28 1.483(3) .
C26 H26 0.9300 .
C26 C27 1.377(3) .
C27 H27 0.9300 .
C28 C29 1.393(3) .
C28 C33 1.394(3) .
C29 H29 0.9300 .
C29 C30 1.375(3) .
C30 H30 0.9300 .
C30 C31 1.394(3) .
C31 C32 1.388(3) .
C31 C34 1.478(3) .
C32 H32 0.9300 .
C32 C33 1.378(3) .
C33 H33 0.9300 .
C34 C35 1.393(3) .
C34 C38 1.396(3) .
C35 H35 0.9300 .
C35 C36 1.367(3) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C37 C38 1.364(3) .
C38 H38 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
N1 C17 C18 C19 -0.2(4) . . . .
N2 C37 C38 C34 0.5(3) . . . .
O2 C5 C6 C1 -177.05(18) . . . .
O2 C7 C8 C9 172.39(18) . . . .
O2 C7 C12 C11 -171.10(19) . . . .
C1 C2 C3 C4 -1.5(3) . . . .
C1 C2 C3 C15 178.64(19) . . . .
C2 C1 C6 C5 1.4(3) . . . .
C2 C1 C16 O9 -21.9(3) . . . .
C2 C1 C16 O10 158.0(2) . . . .
C2 C3 C4 C5 1.7(3) . . . .
C2 C3 C15 O7 -177.5(2) . . . .
C2 C3 C15 O8 2.5(3) . . . .
C3 C4 C5 O2 175.20(19) . . . .
C3 C4 C5 C6 -0.2(3) . . . .
C4 C3 C15 O7 2.7(3) . . . .
C4 C3 C15 O8 -177.29(19) . . . .
C4 C5 C6 C1 -1.3(3) . . . .
C5 O2 C7 C8 64.0(3) . . . .
C5 O2 C7 C12 -121.9(2) . . . .
C6 C1 C2 C3 0.0(3) . . . .
C6 C1 C16 O9 159.3(2) . . . .
C6 C1 C16 O10 -20.9(3) . . . .
C7 O2 C5 C4 30.1(3) . . . .
C7 O2 C5 C6 -154.28(19) . . . .
C7 C8 C9 C10 -1.8(3) . . . .
C7 C8 C9 C14 179.0(2) . . . .
C8 C7 C12 C11 3.0(3) . . . .
C8 C9 C10 C11 3.6(3) . . . .
C8 C9 C10 C13 -174.1(2) . . . .
C8 C9 C14 O5 -173.0(2) . . . .
C8 C9 C14 O6 5.7(3) . . . .
C9 C10 C11 C12 -2.2(3) . . . .
C9 C10 C13 O3 -16.6(3) . . . .
C9 C10 C13 O4 163.1(2) . . . .
C10 C9 C14 O5 7.9(4) . . . .
C10 C9 C14 O6 -173.4(2) . . . .
C10 C11 C12 C7 -1.2(4) . . . .
C11 C10 C13 O3 165.6(2) . . . .
C11 C10 C13 O4 -14.6(3) . . . .
C12 C7 C8 C9 -1.6(3) . . . .
C13 C10 C11 C12 175.9(2) . . . .
C14 C9 C10 C11 -177.4(2) . . . .
C14 C9 C10 C13 4.9(4) . . . .
C15 C3 C4 C5 -178.51(19) . . . .
C16 C1 C2 C3 -178.91(19) . . . .
C16 C1 C6 C5 -179.66(19) . . . .
C17 N1 C21 C20 0.5(4) . . . .
C17 C18 C19 C20 -0.6(4) . . . .
C17 C18 C19 C22 178.5(2) . . . .
C18 C19 C20 C21 1.4(4) . . . .
C18 C19 C22 C23 13.6(3) . . . .
C18 C19 C22 C27 -165.9(2) . . . .
C19 C20 C21 N1 -1.3(4) . . . .
C19 C22 C23 C24 -179.0(2) . . . .
C19 C22 C27 C26 179.23(19) . . . .
C20 C19 C22 C23 -167.3(2) . . . .
C20 C19 C22 C27 13.3(3) . . . .
C21 N1 C17 C18 0.3(4) . . . .
C22 C19 C20 C21 -177.8(2) . . . .
C22 C23 C24 C25 -0.5(4) . . . .
C23 C22 C27 C26 -0.2(3) . . . .
C23 C24 C25 C26 0.5(3) . . . .
C23 C24 C25 C28 179.70(19) . . . .
C24 C25 C26 C27 -0.3(3) . . . .
C24 C25 C28 C29 -27.6(3) . . . .
C24 C25 C28 C33 153.2(2) . . . .
C25 C26 C27 C22 0.2(3) . . . .
C25 C28 C29 C30 178.8(2) . . . .
C25 C28 C33 C32 -179.7(2) . . . .
C26 C25 C28 C29 151.6(2) . . . .
C26 C25 C28 C33 -27.6(3) . . . .
C27 C22 C23 C24 0.4(3) . . . .
C28 C25 C26 C27 -179.5(2) . . . .
C28 C29 C30 C31 1.2(4) . . . .
C29 C28 C33 C32 1.1(3) . . . .
C29 C30 C31 C32 0.5(3) . . . .
C29 C30 C31 C34 -179.9(2) . . . .
C30 C31 C32 C33 -1.4(3) . . . .
C30 C31 C34 C35 31.7(3) . . . .
C30 C31 C34 C38 -147.2(2) . . . .
C31 C32 C33 C28 0.6(4) . . . .
C31 C34 C35 C36 -177.8(2) . . . .
C31 C34 C38 C37 177.21(19) . . . .
C32 C31 C34 C35 -148.8(2) . . . .
C32 C31 C34 C38 32.3(3) . . . .
C33 C28 C29 C30 -2.0(3) . . . .
C34 C31 C32 C33 179.1(2) . . . .
C34 C35 C36 N2 0.7(4) . . . .
C35 C34 C38 C37 -1.8(3) . . . .
C36 N2 C37 C38 1.5(3) . . . .
C37 N2 C36 C35 -2.1(4) . . . .
C38 C34 C35 C36 1.2(3) . . . .
