#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/61/2236109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2236109
loop_
_publ_author_name
'Leonarska, Agnieszka'
'Zubko, Maciej'
'Kuś, Piotr'
'Kusz, Joachim'
'Ratuszna, Alicja'
_publ_section_title
;
 meso-5,10,15,20-Tetrakis(4-hydroxy-3-methoxyphenyl)porphyrin
 propionic acid monosolvate
;
_journal_coeditor_code           BT5999
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2797
_journal_page_last               o2798
_journal_paper_doi               10.1107/S1600536812036495
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C48 H38 N4 O8, C3 H6 O2'
_chemical_formula_moiety         'C48 H38 N4 O8, C3 H6 O2'
_chemical_formula_sum            'C51 H44 N4 O10'
_chemical_formula_weight         872.90
_chemical_name_systematic
;
meso-5,10,15,20-Tetrakis(4-hydroxy-3-methoxyphenyl)porphyrin propionic
acid monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.850(6)
_cell_angle_beta                 98.560(5)
_cell_angle_gamma                97.480(5)
_cell_formula_units_Z            1
_cell_length_a                   6.8715(5)
_cell_length_b                   12.0783(7)
_cell_length_c                   14.3772(10)
_cell_measurement_reflns_used    4163
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      65.9308
_cell_measurement_theta_min      3.4154
_cell_volume                     1063.97(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae et al., 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9919
_diffrn_reflns_theta_full        66.04
_diffrn_reflns_theta_max         66.04
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.251
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0383
_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)+(0.0536P)²+0.3935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                3098
_reflns_number_total             3688
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5999.cif
_cod_data_source_block           I
_cod_original_cell_volume        1063.97(12)
_cod_database_code               2236109
_cod_database_fobs_code          2236109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 -0.28230(18) 0.01112(11) 0.33140(9) 0.0254(3) Uani d . 1 1 . .
H H1O -0.211(3) -0.042(2) 0.3180(17) 0.038 Uiso d . 1 1 . .
O O2 1.21357(17) 0.83439(12) 0.45275(9) 0.0294(3) Uani d . 1 1 . .
H H2O 1.190(3) 0.882(2) 0.5143(19) 0.044 Uiso d . 1 1 . .
O O3 -0.00783(17) -0.03851(10) 0.21636(8) 0.0237(3) Uani d . 1 1 . .
O O4 0.87195(16) 0.87779(11) 0.51416(8) 0.0256(3) Uani d . 1 1 . .
N N1 0.1653(2) 0.46061(12) 0.11394(10) 0.0188(3) Uani d . 1 1 . .
H H1N 0.101(3) 0.4735(17) 0.0650(15) 0.023 Uiso d . 1 1 . .
N N2 -0.24395(19) 0.37519(11) -0.01361(10) 0.0186(3) Uani d . 1 1 . .
C C1 -0.2385(2) 0.08075(14) 0.27810(12) 0.0216(4) Uani d . 1 1 . .
C C2 -0.3381(3) 0.17440(15) 0.28535(13) 0.0256(4) Uani d . 1 1 . .
H H2 -0.4365 0.1896 0.3262 0.031 Uiso calc R 1 1 . .
C C3 -0.2950(2) 0.24694(15) 0.23292(13) 0.0241(4) Uani d . 1 1 . .
H H3 -0.3647 0.3114 0.2381 0.029 Uiso calc R 1 1 . .
C C4 -0.1513(2) 0.22622(14) 0.17301(12) 0.0198(3) Uani d . 1 1 . .
C C5 -0.0510(2) 0.13016(14) 0.16546(12) 0.0205(3) Uani d . 1 1 . .
H H5 0.0473 0.1147 0.1246 0.025 Uiso calc R 1 1 . .
C C6 -0.0946(2) 0.05773(14) 0.21729(12) 0.0201(3) Uani d . 1 1 . .
C C7 -0.1047(2) 0.30658(14) 0.11882(11) 0.0188(3) Uani d . 1 1 . .
C C8 -0.2574(2) 0.30429(14) 0.04101(12) 0.0194(3) Uani d . 1 1 . .
C C9 -0.4521(2) 0.22058(15) 0.00422(12) 0.0228(4) Uani d . 1 1 . .
H H9 -0.4984 0.1625 0.0297 0.027 Uiso calc R 1 1 . .
C C10 -0.5542(2) 0.24117(15) -0.07284(12) 0.0224(4) Uani d . 1 1 . .
H H10 -0.689(3) 0.1991(18) -0.1155(15) 0.027 Uiso d . 1 1 . .
C C11 -0.4238(2) 0.33809(14) -0.08348(12) 0.0193(3) Uani d . 1 1 . .
C C12 0.4759(2) 0.61748(14) 0.15889(12) 0.0188(3) Uani d . 1 1 . .
C C13 0.3540(2) 0.52417(14) 0.17144(12) 0.0189(3) Uani d . 1 1 . .
C C14 0.3994(2) 0.48061(14) 0.24959(12) 0.0225(4) Uani d . 1 1 . .
H H14 0.5208 0.5076 0.3007 0.027 Uiso calc R 1 1 . .
C C15 0.2393(2) 0.39374(14) 0.23837(12) 0.0228(4) Uani d . 1 1 . .
H H15 0.2294 0.3494 0.2800 0.027 Uiso calc R 1 1 . .
C C16 0.0885(2) 0.38112(14) 0.15268(12) 0.0195(3) Uani d . 1 1 . .
C C17 0.6721(2) 0.67684(14) 0.23575(12) 0.0191(3) Uani d . 1 1 . .
C C18 0.8540(2) 0.65879(15) 0.20740(13) 0.0247(4) Uani d . 1 1 . .
H H18 0.8553 0.6091 0.1377 0.030 Uiso calc R 1 1 . .
C C19 1.0343(2) 0.71304(15) 0.28061(13) 0.0260(4) Uani d . 1 1 . .
H H19 1.1579 0.7003 0.2604 0.031 Uiso calc R 1 1 . .
C C20 1.0351(2) 0.78502(14) 0.38213(12) 0.0217(3) Uani d . 1 1 . .
C C21 0.8527(2) 0.80458(14) 0.41172(12) 0.0194(3) Uani d . 1 1 . .
C C22 0.6726(2) 0.75083(14) 0.33878(12) 0.0192(3) Uani d . 1 1 . .
H H22 0.5490 0.7643 0.3589 0.023 Uiso calc R 1 1 . .
C C23 0.6888(3) 0.8927(2) 0.54936(14) 0.0344(5) Uani d . 1 1 . .
H H23A 0.600(4) 0.933(2) 0.5120(19) 0.052 Uiso d . 1 1 . .
H H23B 0.729(4) 0.944(2) 0.624(2) 0.052 Uiso d . 1 1 . .
H H23C 0.608(4) 0.811(2) 0.5363(19) 0.052 Uiso d . 1 1 . .
C C24 0.1311(3) -0.07391(17) 0.15062(14) 0.0321(4) Uani d . 1 1 . .
H H24A 0.2460 -0.0054 0.1724 0.048 Uiso calc R 1 1 . .
H H24B 0.0641 -0.0956 0.0789 0.048 Uiso calc R 1 1 . .
H H24C 0.1785 -0.1450 0.1556 0.048 Uiso calc R 1 1 . .
O O6 0.3201(9) 0.5783(3) 0.5140(3) 0.1001(17) Uani d P 0.50 1 A -1
O O5 0.2982(10) 0.3840(4) 0.4875(3) 0.0992(17) Uani d P 0.50 1 A -1
H H5A 0.4195 0.4002 0.4851 0.149 Uiso calc PR 0.50 1 A -1
C C25 0.2215(14) 0.4812(6) 0.5036(4) 0.078(2) Uani d PU 0.50 1 A -1
C C26 0.0013(18) 0.4670(7) 0.5103(7) 0.086(3) Uani d PU 0.50 1 A -1
H H26A -0.0735 0.3851 0.4583 0.103 Uiso calc PR 0.50 1 A -1
H H26B -0.0093 0.4716 0.5796 0.103 Uiso calc PR 0.50 1 A -1
C C27 -0.0933(19) 0.5642(10) 0.4919(9) 0.099(4) Uani d PU 0.50 1 A -1
H H27A -0.2359 0.5497 0.4941 0.148 Uiso calc PR 0.50 1 A -1
H H27B -0.0808 0.5611 0.4240 0.148 Uiso calc PR 0.50 1 A -1
H H27C -0.0250 0.6452 0.5458 0.148 Uiso calc PR 0.50 1 A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 O1 H1O . . 107.0(15)
C20 O2 H2O . . 108.6(15)
C6 O3 C24 . . 117.77(13)
C21 O4 C23 . . 116.35(12)
C16 N1 C13 . . 110.09(13)
C16 N1 H1N . . 124.7(13)
C13 N1 H1N . . 124.9(13)
C11 N2 C8 . . 105.46(12)
O1 C1 C2 . . 118.99(15)
O1 C1 C6 . . 121.02(15)
C2 C1 C6 . . 119.99(15)
C1 C2 C3 . . 120.07(15)
C1 C2 H2 . . 120.0
C3 C2 H2 . . 120.0
C4 C3 C2 . . 120.75(15)
C4 C3 H3 . . 119.6
C2 C3 H3 . . 119.6
C3 C4 C5 . . 118.91(15)
C3 C4 C7 . . 119.91(14)
C5 C4 C7 . . 121.18(14)
C6 C5 C4 . . 120.30(15)
C6 C5 H5 . . 119.9
C4 C5 H5 . . 119.9
O3 C6 C5 . . 126.06(14)
O3 C6 C1 . . 113.96(13)
C5 C6 C1 . . 119.98(15)
C16 C7 C8 . . 125.43(14)
C16 C7 C4 . . 116.49(14)
C8 C7 C4 . . 118.05(13)
N2 C8 C7 . . 125.96(14)
N2 C8 C9 . . 110.38(13)
C7 C8 C9 . . 123.62(14)
C10 C9 C8 . . 106.76(14)
C10 C9 H9 . . 126.6
C8 C9 H9 . . 126.6
C9 C10 C11 . . 106.70(14)
C9 C10 H10 . . 128.0(11)
C11 C10 H10 . . 125.3(11)
N2 C11 C12 . 2_565 125.73(14)
N2 C11 C10 . . 110.70(14)
C12 C11 C10 2_565 . 123.52(14)
C13 C12 C11 . 2_565 125.08(14)
C13 C12 C17 . . 116.23(14)
C11 C12 C17 2_565 . 118.62(13)
N1 C13 C12 . . 126.83(14)
N1 C13 C14 . . 106.81(13)
C12 C13 C14 . . 126.31(14)
C15 C14 C13 . . 108.34(14)
C15 C14 H14 . . 125.8
C13 C14 H14 . . 125.8
C14 C15 C16 . . 107.86(14)
C14 C15 H15 . . 126.1
C16 C15 H15 . . 126.1
N1 C16 C7 . . 126.76(14)
N1 C16 C15 . . 106.89(13)
C7 C16 C15 . . 126.26(14)
C18 C17 C22 . . 119.17(14)
C18 C17 C12 . . 121.39(14)
C22 C17 C12 . . 119.44(14)
C17 C18 C19 . . 120.38(15)
C17 C18 H18 . . 119.8
C19 C18 H18 . . 119.8
C20 C19 C18 . . 120.56(15)
C20 C19 H19 . . 119.7
C18 C19 H19 . . 119.7
O2 C20 C19 . . 119.30(15)
O2 C20 C21 . . 121.01(14)
C19 C20 C21 . . 119.68(14)
O4 C21 C22 . . 125.60(14)
O4 C21 C20 . . 114.51(13)
C22 C21 C20 . . 119.88(14)
C21 C22 C17 . . 120.32(15)
C21 C22 H22 . . 119.8
C17 C22 H22 . . 119.8
O4 C23 H23A . . 112.4(14)
O4 C23 H23B . . 105.9(14)
H23A C23 H23B . . 111.4(19)
O4 C23 H23C . . 109.9(14)
H23A C23 H23C . . 108(2)
H23B C23 H23C . . 109(2)
O3 C24 H24A . . 109.5
O3 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
O3 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
C25 O5 H5A . . 109.5
O6 C25 O5 . . 122.2(9)
O6 C25 C26 . . 121.8(7)
O5 C25 C26 . . 116.0(7)
C27 C26 C25 . . 112.1(6)
C27 C26 H26A . . 109.2
C25 C26 H26A . . 109.2
C27 C26 H26B . . 109.2
C25 C26 H26B . . 109.2
H26A C26 H26B . . 107.9
C26 C27 H27A . . 109.5
C26 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C26 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C1 . 1.3742(19)
O1 H1O . 0.84(2)
O2 C20 . 1.3637(19)
O2 H2O . 0.90(2)
O3 C6 . 1.3704(19)
O3 C24 . 1.431(2)
O4 C21 . 1.3670(19)
O4 C23 . 1.432(2)
N1 C16 . 1.372(2)
N1 C13 . 1.372(2)
N1 H1N . 0.85(2)
N2 C11 . 1.369(2)
N2 C8 . 1.372(2)
C1 C2 . 1.375(2)
C1 C6 . 1.400(2)
C2 C3 . 1.391(2)
C2 H2 . 0.9500
C3 C4 . 1.389(2)
C3 H3 . 0.9500
C4 C5 . 1.402(2)
C4 C7 . 1.494(2)
C5 C6 . 1.384(2)
C5 H5 . 0.9500
C7 C16 . 1.402(2)
C7 C8 . 1.405(2)
C8 C9 . 1.454(2)
C9 C10 . 1.345(2)
C9 H9 . 0.9500
C10 C11 . 1.450(2)
C10 H10 . 0.98(2)
C11 C12 2_565 1.406(2)
C12 C13 . 1.401(2)
C12 C11 2_565 1.406(2)
C12 C17 . 1.497(2)
C13 C14 . 1.426(2)
C14 C15 . 1.361(2)
C14 H14 . 0.9500
C15 C16 . 1.431(2)
C15 H15 . 0.9500
C17 C18 . 1.389(2)
C17 C22 . 1.401(2)
C18 C19 . 1.392(2)
C18 H18 . 0.9500
C19 C20 . 1.377(2)
C19 H19 . 0.9500
C20 C21 . 1.402(2)
C21 C22 . 1.389(2)
C22 H22 . 0.9500
C23 H23A . 1.04(3)
C23 H23B . 0.99(3)
C23 H23C . 1.00(3)
C24 H24A . 0.9800
C24 H24B . 0.9800
C24 H24C . 0.9800
O6 C25 . 1.218(8)
O5 C25 . 1.303(9)
O5 H5A . 0.8400
C25 C26 . 1.522(16)
C26 C27 . 1.503(13)
C26 H26A . 0.9900
C26 H26B . 0.9900
C27 H27A . 0.9800
C27 H27B . 0.9800
C27 H27C . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N N2 . 0.85(2) 2.392(19) 2.9286(19) 121.4(15)
N1 H1N N2 2_565 0.85(2) 2.377(19) 2.9121(19) 121.2(15)
O1 H1O O3 . 0.84(2) 2.17(2) 2.6655(17) 117.4(19)
O2 H2O O4 . 0.90(2) 2.18(2) 2.6726(16) 113.8(18)
O2 H2O O1 2_666 0.90(2) 2.03(2) 2.8588(17) 151(2)
C10 H10 O3 2_455 0.98(2) 2.46(2) 3.4085(19) 162.0(16)
C23 H23B O3 2_666 0.99(3) 2.51(3) 3.383(2) 147.3(19)
C23 H23C O5 2_666 1.00(3) 2.43(3) 3.189(5) 132.3(19)
O5 H5A O6 2_666 0.84 1.77 2.608(9) 173.4
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 C1 C2 C3 . . 179.38(14)
C6 C1 C2 C3 . . -0.5(2)
C1 C2 C3 C4 . . -0.1(2)
C2 C3 C4 C5 . . 0.5(2)
C2 C3 C4 C7 . . -178.92(14)
C3 C4 C5 C6 . . -0.2(2)
C7 C4 C5 C6 . . 179.19(14)
C24 O3 C6 C5 . . -4.5(2)
C24 O3 C6 C1 . . 175.86(14)
C4 C5 C6 O3 . . -179.98(13)
C4 C5 C6 C1 . . -0.4(2)
O1 C1 C6 O3 . . 0.5(2)
C2 C1 C6 O3 . . -179.61(14)
O1 C1 C6 C5 . . -179.11(13)
C2 C1 C6 C5 . . 0.8(2)
C3 C4 C7 C16 . . 113.71(17)
C5 C4 C7 C16 . . -65.69(19)
C3 C4 C7 C8 . . -64.5(2)
C5 C4 C7 C8 . . 116.09(16)
C11 N2 C8 C7 . . 177.38(15)
C11 N2 C8 C9 . . -0.18(17)
C16 C7 C8 N2 . . -0.8(3)
C4 C7 C8 N2 . . 177.23(14)
C16 C7 C8 C9 . . 176.43(15)
C4 C7 C8 C9 . . -5.5(2)
N2 C8 C9 C10 . . 0.38(18)
C7 C8 C9 C10 . . -177.25(15)
C8 C9 C10 C11 . . -0.40(18)
C8 N2 C11 C12 . 2_565 -177.59(15)
C8 N2 C11 C10 . . -0.07(17)
C9 C10 C11 N2 . . 0.31(18)
C9 C10 C11 C12 . 2_565 177.89(15)
C16 N1 C13 C12 . . -176.62(15)
C16 N1 C13 C14 . . 1.00(17)
C11 C12 C13 N1 2_565 . -0.2(3)
C17 C12 C13 N1 . . 176.90(14)
C11 C12 C13 C14 2_565 . -177.37(15)
C17 C12 C13 C14 . . -0.3(2)
N1 C13 C14 C15 . . -0.45(18)
C12 C13 C14 C15 . . 177.19(15)
C13 C14 C15 C16 . . -0.24(18)
C13 N1 C16 C7 . . 175.63(15)
C13 N1 C16 C15 . . -1.14(17)
C8 C7 C16 N1 . . -2.8(3)
C4 C7 C16 N1 . . 179.17(14)
C8 C7 C16 C15 . . 173.42(15)
C4 C7 C16 C15 . . -4.7(2)
C14 C15 C16 N1 . . 0.84(18)
C14 C15 C16 C7 . . -175.96(15)
C13 C12 C17 C18 . . 110.22(18)
C11 C12 C17 C18 2_565 . -72.5(2)
C13 C12 C17 C22 . . -68.89(19)
C11 C12 C17 C22 2_565 . 108.39(17)
C22 C17 C18 C19 . . 0.3(2)
C12 C17 C18 C19 . . -178.78(15)
C17 C18 C19 C20 . . 0.2(3)
C18 C19 C20 O2 . . 178.29(16)
C18 C19 C20 C21 . . -0.5(3)
C23 O4 C21 C22 . . 4.4(2)
C23 O4 C21 C20 . . -175.46(16)
O2 C20 C21 O4 . . 1.4(2)
C19 C20 C21 O4 . . -179.76(15)
O2 C20 C21 C22 . . -178.45(15)
C19 C20 C21 C22 . . 0.4(2)
O4 C21 C22 C17 . . -179.70(14)
C20 C21 C22 C17 . . 0.2(2)
C18 C17 C22 C21 . . -0.5(2)
C12 C17 C22 C21 . . 178.62(14)
O6 C25 C26 C27 . . 20.7(8)
O5 C25 C26 C27 . . -160.2(5)
