#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/69/2016925.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_2016925
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Hydrogen-bonded assemblies of
 5,10,15,20-tetrakis(4-hydroxyphenyl)porphyrin with dimethylformamide,
 dimethylacetamide and water
;
_journal_coeditor_code           GD3260
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o3
_journal_page_last               o7
_journal_paper_doi               10.1107/S0108270108040018
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C44 H30 N4 O4 , 6C4 H9 N O , 2H2 O'
_chemical_formula_moiety         'C44 H30 N4 O4 , 6C4 H9 N O , 2H2 O'
_chemical_formula_sum            'C68 H88 N10 O12'
_chemical_formula_weight         1237.48
_chemical_name_systematic
;
5,10,15,20-tetrakis(4-hydroxyphenyl)porphyrin
N,N'-dimethylformamide hexasolvate dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2713(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.5243(8)
_cell_length_b                   6.5265(2)
_cell_length_c                   29.2172(9)
_cell_measurement_reflns_used    5086
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      1.41
_cell_volume                     6619.2(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '1 deg. φ and ω 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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16577
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0425P)²+19.1457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                4359
_reflns_number_total             6116
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3260.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016925
_cod_database_fobs_code          2016925
loop_
_symmetry_equiv_pos_as_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_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_disorder_assembly
_atom_site_disorder_group
C C1 0.21114(7) -0.1110(4) 1.07824(8) 0.0190(5) Uani d . 1 . .
C C2 0.18595(7) 0.0466(4) 1.09006(9) 0.0228(6) Uani d . 1 . .
H H2 0.1772 0.0579 1.1185 0.027 Uiso calc R 1 . .
C C3 0.17734(7) 0.1731(4) 1.05305(9) 0.0228(6) Uani d . 1 . .
H H3 0.1614 0.2911 1.0502 0.027 Uiso calc R 1 . .
C C4 0.19723(7) 0.0944(4) 1.01820(8) 0.0190(5) Uani d . 1 . .
C C5 0.19437(7) 0.1876(4) 0.97390(8) 0.0187(5) Uani d . 1 . .
C C6 0.21534(7) 0.1279(4) 0.94078(8) 0.0200(6) Uani d . 1 . .
C C7 0.21310(7) 0.2141(4) 0.89528(8) 0.0208(6) Uani d . 1 . .
H H7 0.1980 0.3290 0.8826 0.025 Uiso calc R 1 . .
C C8 0.23633(7) 0.1027(4) 0.87340(9) 0.0221(6) Uani d . 1 . .
H H8 0.2406 0.1284 0.8429 0.026 Uiso calc R 1 . .
C C9 0.25316(7) -0.0591(4) 0.90362(8) 0.0192(5) Uani d . 1 . .
C C10 0.27562(7) -0.2215(4) 0.89262(8) 0.0193(5) Uani d . 1 . .
N N11 0.21785(6) -0.0769(3) 1.03433(7) 0.0193(5) Uani d . 1 . .
H H11 0.2324 -0.1501 1.0196 0.023 Uiso calc PR 0.50 . .
N N12 0.24047(6) -0.0356(3) 0.94474(7) 0.0180(5) Uani d . 1 . .
H H12 0.2474 -0.1131 0.9698 0.022 Uiso calc PR 0.50 . .
C C13 0.16497(7) 0.3524(4) 0.95977(8) 0.0201(6) Uani d . 1 . .
C C14 0.12583(7) 0.3075(4) 0.95262(9) 0.0271(6) Uani d . 1 . .
H H14 0.1180 0.1713 0.9572 0.033 Uiso calc R 1 . .
C C15 0.09809(8) 0.4570(4) 0.93896(10) 0.0306(7) Uani d . 1 . .
H H15 0.0716 0.4221 0.9338 0.037 Uiso calc R 1 . .
C C16 0.10887(8) 0.6570(4) 0.93277(9) 0.0271(6) Uani d . 1 . .
C C17 0.14775(7) 0.7045(4) 0.93893(9) 0.0272(6) Uani d . 1 . .
H H17 0.1555 0.8408 0.9341 0.033 Uiso calc R 1 . .
C C18 0.17518(7) 0.5537(4) 0.95200(9) 0.0241(6) Uani d . 1 . .
H H18 0.2017 0.5879 0.9558 0.029 Uiso calc R 1 . .
O O19 0.08300(5) 0.8139(3) 0.92116(8) 0.0384(5) Uani d . 1 . .
H H19 0.0605 0.7686 0.9187 0.058 Uiso calc R 1 . .
C C20 0.28576(7) -0.2143(4) 0.84547(8) 0.0199(6) Uani d . 1 . .
C C21 0.30836(7) -0.0564(4) 0.83368(8) 0.0217(6) Uani d . 1 . .
H H21 0.3162 0.0521 0.8553 0.026 Uiso calc R 1 . .
C C22 0.31965(7) -0.0542(4) 0.79092(9) 0.0239(6) Uani d . 1 . .
H H22 0.3350 0.0548 0.7835 0.029 Uiso calc R 1 . .
C C23 0.30832(7) -0.2122(4) 0.75902(9) 0.0245(6) Uani d . 1 . .
C C24 0.28455(7) -0.3669(4) 0.76948(9) 0.0246(6) Uani d . 1 . .
H H24 0.2758 -0.4723 0.7473 0.029 Uiso calc R 1 . .
C C25 0.27360(7) -0.3670(4) 0.81223(9) 0.0231(6) Uani d . 1 . .
H H25 0.2574 -0.4736 0.8191 0.028 Uiso calc R 1 . .
O O26 0.31952(6) -0.2234(3) 0.71726(6) 0.0317(5) Uani d . 1 . .
H H26 0.3364 -0.1343 0.7165 0.048 Uiso calc R 1 . .
O O27 0.00849(6) 0.7389(4) 0.90642(9) 0.0627(8) Uani d . 1 . .
H H27A -0.0099 0.6688 0.9173 0.094 Uiso d R 1 . .
H H27B -0.0045 0.8158 0.8798 0.094 Uiso d R 1 . .
O O28 -0.04741(6) 0.5393(4) 0.93692(9) 0.0519(6) Uani d . 1 . .
C C29 -0.04581(9) 0.3544(5) 0.94799(11) 0.0392(8) Uani d . 1 . .
C C30 -0.00757(9) 0.2453(6) 0.96095(14) 0.0538(10) Uani d . 1 . .
H H30A 0.0131 0.3389 0.9571 0.081 Uiso calc R 1 . .
H H30B -0.0078 0.1259 0.9406 0.081 Uiso calc R 1 . .
H H30C -0.0032 0.2003 0.9937 0.081 Uiso calc R 1 . .
N N31 -0.07745(7) 0.2487(4) 0.94935(9) 0.0360(6) Uani d . 1 . .
C C32 -0.11481(8) 0.3509(5) 0.93940(12) 0.0423(8) Uani d . 1 . .
H H32A -0.1112 0.4977 0.9349 0.063 Uiso calc R 1 . .
H H32B -0.1275 0.3308 0.9658 0.063 Uiso calc R 1 . .
H H32C -0.1309 0.2928 0.9109 0.063 Uiso calc R 1 . .
C C33 -0.07684(9) 0.0330(5) 0.96300(13) 0.0480(9) Uani d . 1 . .
H H33A -0.0663 0.0207 0.9967 0.072 Uiso calc R 1 . .
H H33B -0.0607 -0.0446 0.9458 0.072 Uiso calc R 1 . .
H H33C -0.1031 -0.0218 0.9557 0.072 Uiso calc R 1 . .
O O34 -0.03218(8) 0.9012(4) 0.82393(10) 0.0709(8) Uani d . 1 . .
C C35 -0.05666(16) 1.0450(9) 0.82158(14) 0.0814(14) Uani d . 1 . .
C C36 -0.09979(11) 1.0061(7) 0.81677(17) 0.0787(14) Uani d . 1 . .
H H36A -0.1143 1.0830 0.7899 0.118 Uiso calc R 1 . .
H H36B -0.1076 1.0511 0.8454 0.118 Uiso calc R 1 . .
H H36C -0.1051 0.8594 0.8120 0.118 Uiso calc R 1 . .
N N37 -0.04804(13) 1.2275(6) 0.82317(12) 0.0833(12) Uani d . 1 . .
C C38 -0.07399(12) 1.4063(6) 0.81956(14) 0.0619(11) Uani d . 1 . .
H H38A -0.0929 1.3834 0.8390 0.093 Uiso calc R 1 . .
H H38B -0.0874 1.4248 0.7869 0.093 Uiso calc R 1 . .
H H38C -0.0589 1.5292 0.8304 0.093 Uiso calc R 1 . .
C C39 -0.00403(12) 1.2764(8) 0.8273(2) 0.0993(18) Uani d . 1 . .
H H39A 0.0007 1.3070 0.7962 0.149 Uiso calc R 1 . .
H H39B 0.0114 1.1575 0.8404 0.149 Uiso calc R 1 . .
H H39C 0.0032 1.3950 0.8478 0.149 Uiso calc R 1 . .
O O40 0.37692(6) 0.0156(3) 0.70913(7) 0.0357(5) Uani d . 1 . .
C C41 0.37196(8) 0.1965(5) 0.69484(10) 0.0312(7) Uani d . 1 . .
C C42 0.33209(9) 0.2814(5) 0.68095(12) 0.0423(8) Uani d . 1 . .
H H42A 0.3137 0.1820 0.6885 0.063 Uiso calc R 1 . .
H H42B 0.3260 0.3088 0.6472 0.063 Uiso calc R 1 . .
H H42C 0.3304 0.4092 0.6980 0.063 Uiso calc R 1 . .
N N43 0.40173(7) 0.3143(4) 0.69138(9) 0.0402(7) Uani d . 1 . .
C C44 0.39836(11) 0.5285(5) 0.67616(15) 0.0582(11) Uani d . 1 . .
H H44A 0.3712 0.5700 0.6700 0.087 Uiso calc R 1 . .
H H44B 0.4082 0.5434 0.6475 0.087 Uiso calc R 1 . .
H H44C 0.4133 0.6154 0.7008 0.087 Uiso calc R 1 . .
C C45 0.44083(9) 0.2311(6) 0.70293(13) 0.0538(10) Uani d . 1 . .
H H45A 0.4397 0.0811 0.7021 0.081 Uiso calc R 1 . .
H H45B 0.4537 0.2766 0.7343 0.081 Uiso calc R 1 . .
H H45C 0.4553 0.2799 0.6801 0.081 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
_geom_angle_publ_flag
N11 C1 C10 . 7_547 126.2(2) ?
N11 C1 C2 . . 110.2(2) ?
C10 C1 C2 7_547 . 123.4(2) ?
C3 C2 C1 . . 106.9(2) ?
C3 C2 H2 . . 126.6 ?
C1 C2 H2 . . 126.6 ?
C2 C3 C4 . . 106.6(2) ?
C2 C3 H3 . . 126.7 ?
C4 C3 H3 . . 126.7 ?
N11 C4 C5 . . 126.7(2) ?
N11 C4 C3 . . 110.7(2) ?
C5 C4 C3 . . 122.6(2) ?
C6 C5 C4 . . 124.7(2) ?
C6 C5 C13 . . 117.0(2) ?
C4 C5 C13 . . 118.2(2) ?
N12 C6 C5 . . 126.0(2) ?
N12 C6 C7 . . 106.8(2) ?
C5 C6 C7 . . 127.0(2) ?
C8 C7 C6 . . 107.9(2) ?
C8 C7 H7 . . 126.0 ?
C6 C7 H7 . . 126.0 ?
C7 C8 C9 . . 108.8(2) ?
C7 C8 H8 . . 125.6 ?
C9 C8 H8 . . 125.6 ?
N12 C9 C10 . . 126.2(2) ?
N12 C9 C8 . . 106.6(2) ?
C10 C9 C8 . . 127.0(2) ?
C9 C10 C1 . 7_547 125.6(2) ?
C9 C10 C20 . . 116.5(2) ?
C1 C10 C20 7_547 . 117.9(2) ?
C4 N11 C1 . . 105.6(2) ?
C4 N11 H11 . . 127.2 ?
C1 N11 H11 . . 127.2 ?
C9 N12 C6 . . 109.8(2) ?
C9 N12 H12 . . 125.1 ?
C6 N12 H12 . . 125.1 ?
C14 C13 C18 . . 117.4(2) ?
C14 C13 C5 . . 120.4(2) ?
C18 C13 C5 . . 122.2(2) ?
C15 C14 C13 . . 121.5(3) ?
C15 C14 H14 . . 119.3 ?
C13 C14 H14 . . 119.3 ?
C14 C15 C16 . . 120.2(3) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
O19 C16 C15 . . 123.2(2) ?
O19 C16 C17 . . 117.5(2) ?
C15 C16 C17 . . 119.3(2) ?
C18 C17 C16 . . 120.1(3) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C13 . . 121.6(2) ?
C17 C18 H18 . . 119.2 ?
C13 C18 H18 . . 119.2 ?
C16 O19 H19 . . 109.5 ?
C25 C20 C21 . . 117.8(2) ?
C25 C20 C10 . . 121.3(2) ?
C21 C20 C10 . . 121.0(2) ?
C22 C21 C20 . . 121.4(2) ?
C22 C21 H21 . . 119.3 ?
C20 C21 H21 . . 119.3 ?
C23 C22 C21 . . 119.8(2) ?
C23 C22 H22 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
O26 C23 C22 . . 122.8(2) ?
O26 C23 C24 . . 117.6(2) ?
C22 C23 C24 . . 119.6(2) ?
C25 C24 C23 . . 119.9(2) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C24 C25 C20 . . 121.5(2) ?
C24 C25 H25 . . 119.2 ?
C20 C25 H25 . . 119.2 ?
C23 O26 H26 . . 109.5 ?
H27A O27 H27B . . 107.0 ?
O28 C29 N31 . . 121.2(3) ?
O28 C29 C30 . . 120.7(3) ?
N31 C29 C30 . . 118.1(3) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 N31 C32 . . 119.8(3) ?
C29 N31 C33 . . 123.0(3) ?
C32 N31 C33 . . 117.1(3) ?
N31 C32 H32A . . 109.5 ?
N31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
N31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N31 C33 H33A . . 109.5 ?
N31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
N31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
N37 C35 O34 . . 123.5(5) ?
N37 C35 C36 . . 113.6(5) ?
O34 C35 C36 . . 122.9(5) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 N37 C38 . . 128.1(5) ?
C35 N37 C39 . . 115.8(5) ?
C38 N37 C39 . . 116.1(4) ?
N37 C38 H38A . . 109.5 ?
N37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
N37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
N37 C39 H39A . . 109.5 ?
N37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
N37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
O40 C41 N43 . . 120.9(3) ?
O40 C41 C42 . . 119.9(3) ?
N43 C41 C42 . . 119.2(3) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 N43 C45 . . 120.0(3) ?
C41 N43 C44 . . 124.1(3) ?
C45 N43 C44 . . 115.9(3) ?
N43 C44 H44A . . 109.5 ?
N43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
N43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
N43 C45 H45A . . 109.5 ?
N43 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
N43 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N11 . 1.372(3) ?
C1 C10 7_547 1.404(4) ?
C1 C2 . 1.452(4) ?
C2 C3 . 1.343(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.451(3) ?
C3 H3 . 0.9500 ?
C4 N11 . 1.365(3) ?
C4 C5 . 1.414(3) ?
C5 C6 . 1.396(3) ?
C5 C13 . 1.495(4) ?
C6 N12 . 1.380(3) ?
C6 C7 . 1.430(3) ?
C7 C8 . 1.357(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.424(4) ?
C8 H8 . 0.9500 ?
C9 N12 . 1.379(3) ?
C9 C10 . 1.404(4) ?
C10 C1 7_547 1.404(4) ?
C10 C20 . 1.497(3) ?
N11 H11 . 0.8800 ?
N12 H12 . 0.8800 ?
C13 C14 . 1.393(4) ?
C13 C18 . 1.394(4) ?
C14 C15 . 1.384(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.383(4) ?
C15 H15 . 0.9500 ?
C16 O19 . 1.370(3) ?
C16 C17 . 1.389(4) ?
C17 C18 . 1.380(4) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
O19 H19 . 0.8400 ?
C20 C25 . 1.395(4) ?
C20 C21 . 1.394(4) ?
C21 C22 . 1.391(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.391(4) ?
C22 H22 . 0.9500 ?
C23 O26 . 1.364(3) ?
C23 C24 . 1.391(4) ?
C24 C25 . 1.385(3) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
O26 H26 . 0.8400 ?
O27 H27A . 0.9074 ?
O27 H27B . 0.9569 ?
O28 C29 . 1.248(4) ?
C29 N31 . 1.327(4) ?
C29 C30 . 1.509(4) ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
N31 C32 . 1.458(4) ?
N31 C33 . 1.462(4) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
O34 C35 . 1.271(6) ?
C35 N37 . 1.228(6) ?
C35 C36 . 1.530(6) ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
N37 C38 . 1.477(5) ?
N37 C39 . 1.575(6) ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
O40 C41 . 1.252(3) ?
C41 N43 . 1.329(4) ?
C41 C42 . 1.494(4) ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
N43 C45 . 1.463(4) ?
N43 C44 . 1.464(4) ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 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
O19 H19 O27 . 0.84 1.82 2.636(3) 164
O26 H26 O40 . 0.84 1.79 2.618(3) 168
O27 H27A O28 . 0.91 1.77 2.681(3) 177
O27 H27B O34 . 0.96 1.81 2.745(4) 166
