#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/83/2238371.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_2238371
loop_
_publ_author_name
'Denden, Zouhour'
'Bel Haj Hassen, Leila'
'Belkhiria, Mohamed Salah'
'Daran, Jean-Claude'
'Nasri, Habib'
_publ_section_title
;
 (5,10,15,20-Tetraphenylporphyrinato-κ⁴N)zinc--18-crown-6 (1/1)
;
_journal_coeditor_code           HY2633
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m444
_journal_page_last               m445
_journal_paper_doi               10.1107/S1600536813018126
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C44 H28 N4)], C12 H24 O6'
_chemical_formula_moiety         'C44 H28 N4 Zn, C12 H24 O6'
_chemical_formula_sum            'C56 H52 N4 O6 Zn'
_chemical_formula_weight         942.39
_chemical_name_common
;
(5,10,15,20-tetraphenylporphyrinato-κ⁴N)zinc (18-crown-6)
;
_chemical_name_systematic
;
(5,10,15,20-Tetraphenylporphyrinato-κ⁴N)zinc--18-crown-6 (1/1)
;
_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                104.384(3)
_cell_angle_beta                 105.912(3)
_cell_angle_gamma                108.096(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2170(3)
_cell_length_b                   11.1190(4)
_cell_length_c                   11.8243(3)
_cell_measurement_reflns_used    13909
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.067
_cell_measurement_theta_min      3.267
_cell_volume                     1143.23(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22963
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.669
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0388
_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)+(0.0591P)²+0.5621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                3774
_reflns_number_total             4503
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hy2633.cif
_cod_data_source_block           I
_cod_database_code               2238371
_cod_database_fobs_code          2238371
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
Zn Zn 1.0000 0.0000 0.5000 0.03274(14) Uani d S 1 2 . .
N N1 1.11054(18) -0.01373(18) 0.66650(15) 0.0230(4) Uani d . 1 1 . .
N N2 0.79951(17) -0.10495(17) 0.50470(15) 0.0213(3) Uani d . 1 1 . .
C C1 1.2617(2) 0.0346(2) 0.72913(18) 0.0219(4) Uani d . 1 1 . .
C C2 1.2919(2) -0.0065(2) 0.83665(19) 0.0248(4) Uani d . 1 1 . .
H H2 1.3854 0.0140 0.8949 0.030 Uiso calc R 1 1 . .
C C3 1.1598(2) -0.0801(2) 0.83723(18) 0.0243(4) Uani d . 1 1 . .
H H3 1.1450 -0.1199 0.8958 0.029 Uiso calc R 1 1 . .
C C4 1.0454(2) -0.0857(2) 0.72994(18) 0.0215(4) Uani d . 1 1 . .
C C5 0.8921(2) -0.1589(2) 0.69362(18) 0.0214(4) Uani d . 1 1 . .
C C6 0.7795(2) -0.1682(2) 0.58835(18) 0.0217(4) Uani d . 1 1 . .
C C7 0.6231(2) -0.2468(2) 0.5519(2) 0.0274(5) Uani d . 1 1 . .
H H7 0.5805 -0.2996 0.5927 0.033 Uiso calc R 1 1 . .
C C8 0.5497(2) -0.2298(2) 0.4477(2) 0.0270(4) Uani d . 1 1 . .
H H8 0.4471 -0.2677 0.4038 0.032 Uiso calc R 1 1 . .
C C9 0.6606(2) -0.1415(2) 0.41709(18) 0.0215(4) Uani d . 1 1 . .
C C10 1.3700(2) 0.1076(2) 0.69132(18) 0.0221(4) Uani d . 1 1 . .
C C11 0.8443(2) -0.2378(2) 0.77232(18) 0.0218(4) Uani d . 1 1 . .
C C12 0.8211(3) -0.3733(2) 0.7389(2) 0.0355(5) Uani d . 1 1 . .
H H12 0.8369 -0.4151 0.6684 0.043 Uiso calc R 1 1 . .
C C13 0.7744(3) -0.4473(2) 0.8098(2) 0.0382(6) Uani d . 1 1 . .
H H13 0.7593 -0.5383 0.7867 0.046 Uiso calc R 1 1 . .
C C14 0.7504(2) -0.3870(2) 0.9138(2) 0.0318(5) Uani d . 1 1 . .
H H14 0.7190 -0.4368 0.9611 0.038 Uiso calc R 1 1 . .
C C15 0.7733(3) -0.2519(2) 0.9478(2) 0.0338(5) Uani d . 1 1 . .
H H15 0.7569 -0.2105 1.0181 0.041 Uiso calc R 1 1 . .
C C16 0.8207(2) -0.1776(2) 0.8774(2) 0.0288(5) Uani d . 1 1 . .
H H16 0.8366 -0.0864 0.9013 0.035 Uiso calc R 1 1 . .
C C17 1.5297(2) 0.1524(2) 0.77206(18) 0.0228(4) Uani d . 1 1 . .
C C18 1.6208(2) 0.1016(2) 0.7256(2) 0.0303(5) Uani d . 1 1 . .
H H18 1.5813 0.0383 0.6437 0.036 Uiso calc R 1 1 . .
C C19 1.7692(3) 0.1441(3) 0.7995(2) 0.0373(5) Uani d . 1 1 . .
H H19 1.8287 0.1094 0.7672 0.045 Uiso calc R 1 1 . .
C C20 1.8297(2) 0.2382(3) 0.9214(2) 0.0366(6) Uani d . 1 1 . .
H H20 1.9298 0.2674 0.9706 0.044 Uiso calc R 1 1 . .
C C21 1.7406(2) 0.2884(2) 0.9696(2) 0.0337(5) Uani d . 1 1 . .
H H21 1.7805 0.3507 1.0519 0.040 Uiso calc R 1 1 . .
C C22 1.59147(13) 0.24577(12) 0.89529(11) 0.0270(4) Uani d . 1 1 . .
H H22 1.5321 0.2801 0.9283 0.032 Uiso calc R 1 1 . .
O O1 0.99283(13) -0.23197(12) 0.38069(11) 0.0414(4) Uani d R 1 1 . .
C C23 0.88485(13) -0.30609(12) 0.25589(11) 0.0415(6) Uani d R 1 1 . .
H H23A 0.9247 -0.3582 0.2072 0.050 Uiso calc R 1 1 . .
H H23B 0.8669 -0.2424 0.2171 0.050 Uiso calc R 1 1 . .
C C24 0.7397(3) -0.4009(3) 0.2491(2) 0.0423(6) Uani d . 1 1 . .
H H24A 0.7125 -0.3563 0.3149 0.051 Uiso calc R 1 1 . .
H H24B 0.6622 -0.4252 0.1681 0.051 Uiso calc R 1 1 . .
O O2 0.7523(2) -0.51824(18) 0.26441(18) 0.0450(4) Uani d . 1 1 . .
C C25 0.6304(3) -0.6046(3) 0.2816(3) 0.0473(6) Uani d . 1 1 . .
H H25A 0.5470 -0.6566 0.2012 0.057 Uiso calc R 1 1 . .
H H25B 0.5991 -0.5509 0.3380 0.057 Uiso calc R 1 1 . .
C C26 0.6787(3) -0.6981(3) 0.3367(3) 0.0510(7) Uani d . 1 1 A .
H H26A 0.5923 -0.7734 0.3282 0.061 Uiso calc R 1 1 . .
H H26B 0.7329 -0.7344 0.2921 0.061 Uiso calc R 1 1 . .
O O3 0.7692(2) -0.6263(2) 0.4630(2) 0.0602(5) Uani d U 1 1 . .
C C27A 0.9180(7) -0.6327(7) 0.5200(6) 0.0541(7) Uani d PU 0.50 1 A 1
H H27A 0.9569 -0.6576 0.4558 0.065 Uiso calc PR 0.50 1 A 1
H H27B 0.9902 -0.5461 0.5848 0.065 Uiso calc PR 0.50 1 A 1
C C28A 0.8820(7) -0.7408(7) 0.5755(6) 0.0492(8) Uani d PU 0.50 1 . 1
H H28A 0.8521 -0.7103 0.6447 0.059 Uiso calc PR 0.50 1 . 1
H H28B 0.7999 -0.8229 0.5118 0.059 Uiso calc PR 0.50 1 . 1
C C27B 0.8033(15) -0.7226(13) 0.5251(14) 0.0541(7) Uani d P 0.25 1 A 2
H H27C 0.7839 -0.7096 0.6022 0.065 Uiso calc PR 0.25 1 A 2
H H27D 0.7453 -0.8165 0.4685 0.065 Uiso calc PR 0.25 1 A 2
C C28B 0.9557(13) -0.6854(13) 0.5508(13) 0.0492(8) Uani d P 0.25 1 . 2
H H28C 1.0109 -0.5895 0.6021 0.059 Uiso calc PR 0.25 1 . 2
H H28D 0.9724 -0.7018 0.4725 0.059 Uiso calc PR 0.25 1 . 2
C C27C 0.8191(15) -0.7395(13) 0.4715(13) 0.0541(7) Uani d P 0.25 1 A 3
H H27E 0.7387 -0.8215 0.4604 0.065 Uiso calc PR 0.25 1 A 3
H H27F 0.8663 -0.7600 0.4127 0.065 Uiso calc PR 0.25 1 A 3
C C28C 0.9287(15) -0.6667(14) 0.6059(12) 0.0492(8) Uani d P 0.25 1 . 3
H H28E 0.8790 -0.6567 0.6645 0.059 Uiso calc PR 0.25 1 . 3
H H28F 0.9991 -0.5779 0.6184 0.059 Uiso calc PR 0.25 1 . 3
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'
Mg Mg 0.0486 0.0363 '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
N2 Zn N2 . 2_756 180.0
N2 Zn N1 . 2_756 89.28(6)
N2 Zn N1 2_756 2_756 90.72(6)
N2 Zn N1 . . 90.72(6)
N2 Zn N1 2_756 . 89.28(6)
N1 Zn N1 2_756 . 180.0
C1 N1 C4 . . 106.75(16)
C1 N1 Zn . . 127.32(13)
C4 N1 Zn . . 125.65(13)
C9 N2 C6 . . 106.67(16)
C9 N2 Zn . . 127.28(13)
C6 N2 Zn . . 125.51(13)
N1 C1 C10 . . 125.32(18)
N1 C1 C2 . . 109.25(17)
C10 C1 C2 . . 125.37(18)
C3 C2 C1 . . 107.45(17)
C3 C2 H2 . . 126.3
C1 C2 H2 . . 126.3
C2 C3 C4 . . 107.10(17)
C2 C3 H3 . . 126.5
C4 C3 H3 . . 126.5
N1 C4 C5 . . 125.70(17)
N1 C4 C3 . . 109.43(17)
C5 C4 C3 . . 124.81(18)
C6 C5 C4 . . 125.74(18)
C6 C5 C11 . . 116.99(17)
C4 C5 C11 . . 117.24(17)
N2 C6 C5 . . 126.10(18)
N2 C6 C7 . . 109.46(17)
C5 C6 C7 . . 124.44(18)
C8 C7 C6 . . 107.41(18)
C8 C7 H7 . . 126.3
C6 C7 H7 . . 126.3
C7 C8 C9 . . 107.03(18)
C7 C8 H8 . . 126.5
C9 C8 H8 . . 126.5
N2 C9 C10 . 2_756 125.72(18)
N2 C9 C8 . . 109.42(17)
C10 C9 C8 2_756 . 124.69(18)
C1 C10 C9 . 2_756 124.99(18)
C1 C10 C17 . . 117.65(17)
C9 C10 C17 2_756 . 117.36(18)
C16 C11 C12 . . 118.84(19)
C16 C11 C5 . . 120.98(18)
C12 C11 C5 . . 120.17(18)
C11 C12 C13 . . 120.5(2)
C11 C12 H12 . . 119.8
C13 C12 H12 . . 119.8
C14 C13 C12 . . 120.3(2)
C14 C13 H13 . . 119.8
C12 C13 H13 . . 119.8
C13 C14 C15 . . 119.6(2)
C13 C14 H14 . . 120.2
C15 C14 H14 . . 120.2
C14 C15 C16 . . 120.2(2)
C14 C15 H15 . . 119.9
C16 C15 H15 . . 119.9
C11 C16 C15 . . 120.6(2)
C11 C16 H16 . . 119.7
C15 C16 H16 . . 119.7
C22 C17 C18 . . 118.35(17)
C22 C17 C10 . . 121.02(17)
C18 C17 C10 . . 120.63(18)
C19 C18 C17 . . 120.8(2)
C19 C18 H18 . . 119.6
C17 C18 H18 . . 119.6
C18 C19 C20 . . 120.3(2)
C18 C19 H19 . . 119.9
C20 C19 H19 . . 119.9
C21 C20 C19 . . 119.7(2)
C21 C20 H20 . . 120.1
C19 C20 H20 . . 120.1
C20 C21 C22 . . 120.0(2)
C20 C21 H21 . . 120.0
C22 C21 H21 . . 120.0
C21 C22 C17 . . 120.83(16)
C21 C22 H22 . . 119.6
C17 C22 H22 . . 119.6
C28A O1 C23 2_746 . 121.4(3)
C23 O1 C28B . 2_746 115.6(5)
C23 O1 C28C . 2_746 99.7(5)
O1 C23 C24 . . 113.75(11)
O1 C23 H23A . . 108.8
C24 C23 H23A . . 108.8
O1 C23 H23B . . 108.8
C24 C23 H23B . . 108.8
H23A C23 H23B . . 107.7
O2 C24 C23 . . 109.77(19)
O2 C24 H24A . . 109.7
C23 C24 H24A . . 109.7
O2 C24 H24B . . 109.7
C23 C24 H24B . . 109.7
H24A C24 H24B . . 108.2
C24 O2 C25 . . 114.6(2)
O2 C25 C26 . . 108.3(2)
O2 C25 H25A . . 110.0
C26 C25 H25A . . 110.0
O2 C25 H25B . . 110.0
C26 C25 H25B . . 110.0
H25A C25 H25B . . 108.4
O3 C26 C25 . . 108.8(2)
O3 C26 H26A . . 109.9
C25 C26 H26A . . 109.9
O3 C26 H26B . . 109.9
C25 C26 H26B . . 109.9
H26A C26 H26B . . 108.3
C26 O3 C27C . . 91.8(5)
C26 O3 C27B . . 109.8(6)
C26 O3 C27A . . 121.5(3)
C28A C27A O3 . . 103.6(5)
C28A C27A H27A . . 111.0
O3 C27A H27A . . 111.0
C28A C27A H27B . . 111.0
O3 C27A H27B . . 111.0
H27A C27A H27B . . 109.0
O1 C28A C27A 2_746 . 109.5(5)
O1 C28A H28A 2_746 . 109.8
C27A C28A H28A . . 109.8
O1 C28A H28B 2_746 . 109.8
C27A C28A H28B . . 109.8
H28A C28A H28B . . 108.2
C28B C27B O3 . . 102.5(10)
C28B C27B H27C . . 111.3
O3 C27B H27C . . 111.3
C28B C27B H27D . . 111.3
O3 C27B H27D . . 111.3
H27C C27B H27D . . 109.2
C27B C28B O1 . 2_746 108.4(10)
C27B C28B H28C . . 110.0
O1 C28B H28C 2_746 . 110.0
C27B C28B H28D . . 110.0
O1 C28B H28D 2_746 . 110.0
H28C C28B H28D . . 108.4
C28C C27C O3 . . 96.2(9)
C28C C27C H27E . . 112.5
O3 C27C H27E . . 112.5
C28C C27C H27F . . 112.5
O3 C27C H27F . . 112.5
H27E C27C H27F . . 110.0
C27C C28C O1 . 2_746 100.7(9)
C27C C28C H28E . . 111.6
O1 C28C H28E 2_746 . 111.6
C27C C28C H28F . . 111.6
O1 C28C H28F 2_746 . 111.6
H28E C28C H28F . . 109.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn N2 . 2.0421(16)
Zn N1 . 2.0524(16)
N1 C1 . 1.372(2)
N1 C4 . 1.374(2)
N2 C9 . 1.371(2)
N2 C6 . 1.372(2)
C1 C10 . 1.405(3)
C1 C2 . 1.443(3)
C2 C3 . 1.347(3)
C2 H2 . 0.9300
C3 C4 . 1.443(3)
C3 H3 . 0.9300
C4 C5 . 1.402(3)
C5 C6 . 1.400(3)
C5 C11 . 1.504(3)
C6 C7 . 1.439(3)
C7 C8 . 1.346(3)
C7 H7 . 0.9300
C8 C9 . 1.445(3)
C8 H8 . 0.9300
C9 C10 2_756 1.406(3)
C10 C9 2_756 1.406(3)
C10 C17 . 1.493(3)
C11 C16 . 1.379(3)
C11 C12 . 1.384(3)
C12 C13 . 1.388(3)
C12 H12 . 0.9300
C13 C14 . 1.370(3)
C13 H13 . 0.9300
C14 C15 . 1.380(3)
C14 H14 . 0.9300
C15 C16 . 1.386(3)
C15 H15 . 0.9300
C16 H16 . 0.9300
C17 C22 . 1.392(2)
C17 C18 . 1.393(3)
C18 C19 . 1.382(3)
C18 H18 . 0.9300
C19 C20 . 1.383(4)
C19 H19 . 0.9300
C20 C21 . 1.381(4)
C20 H20 . 0.9300
C21 C22 . 1.389(2)
C21 H21 . 0.9300
C22 H22 . 0.9300
O1 C28A 2_746 1.397(6)
O1 C23 . 1.4185
O1 C28B 2_746 1.487(13)
O1 C28C 2_746 1.587(12)
C23 C24 . 1.496(3)
C23 H23A . 0.9700
C23 H23B . 0.9700
C24 O2 . 1.400(3)
C24 H24A . 0.9700
C24 H24B . 0.9700
O2 C25 . 1.417(3)
C25 C26 . 1.492(4)
C25 H25A . 0.9700
C25 H25B . 0.9700
C26 O3 . 1.384(4)
C26 H26A . 0.9700
C26 H26B . 0.9700
O3 C27C . 1.513(12)
O3 C27B . 1.513(13)
O3 C27A . 1.517(6)
C27A C28A . 1.504(9)
C27A H27A . 0.9700
C27A H27B . 0.9700
C28A O1 2_746 1.397(6)
C28A H28A . 0.9700
C28A H28B . 0.9700
C27B C28B . 1.403(18)
C27B H27C . 0.9700
C27B H27D . 0.9700
C28B O1 2_746 1.487(12)
C28B H28C . 0.9700
C28B H28D . 0.9700
C27C C28C . 1.502(18)
C27C H27E . 0.9700
C27C H27F . 0.9700
C28C O1 2_746 1.587(12)
C28C H28E . 0.9700
C28C H28F . 0.9700
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
_geom_hbond_publ_flag
C15 H15 Cg1 2_757 0.93 2.98 3.824(2) 152 yes
C20 H20 Cg3 2_857 0.93 2.84 3.746(2) 164 yes
C24 H24A Cg2 . 0.97 2.73 3.686(3) 167 yes
