#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/62/2226292.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_2226292
loop_
_publ_author_name
'Wang, Shi'
'He, Wenrui'
'Ding, Xuehua'
'Huang, Wei'
_publ_section_title
;
 Di-μ₂-cyanido-dicyanidobis{2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(1,4,8,11-tetraazacyclotetradecane)dichromium(III)nickel(II)
 methanol disolvate
;
_journal_coeditor_code           SJ2793
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m661
_journal_page_last               m662
_journal_paper_doi               10.1107/S1600536810016995
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cr2 Ni1 (C16 H14 N2 O2)2 (C N)4 (C10 H24 N4)], 2C H4 O'
_chemical_formula_moiety         'C46 H52 Cr2 N12 Ni O4, 2(C H4 O)'
_chemical_formula_sum            'C48 H60 Cr2 N12 Ni O6'
_chemical_formula_weight         1063.77
_chemical_name_systematic
;
Di-μ₂-cyanido-dicyanidobis{2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}(1,4,8,11-
tetraazacyclotetradecane)dichromium(III)nickel(II) methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5711(19)
_cell_length_b                   18.936(4)
_cell_length_c                   13.593(3)
_cell_measurement_reflns_used    7889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8955
_cell_measurement_theta_min      2.1845
_cell_volume                     2391.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0044
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5363
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0539
_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)+(0.0531P)²+5.7746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                5077
_reflns_number_total             5363
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2793.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226292
_cod_database_fobs_code          2226292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O O1 1.2639(2) 0.12757(10) 1.40979(14) 0.0198(4) Uani d . 1 . .
C C1 1.3690(3) 0.10694(14) 1.4854(2) 0.0196(5) Uani d . 1 . .
C C2 1.3393(3) 0.09542(15) 1.5811(2) 0.0238(6) Uani d . 1 . .
H H1 1.2466 0.1031 1.5889 0.029 Uiso calc R 1 . .
C C3 1.4453(4) 0.07288(16) 1.6633(2) 0.0292(6) Uani d . 1 . .
H H2 1.4231 0.0671 1.7258 0.035 Uiso calc R 1 . .
C C4 1.5836(4) 0.05875(17) 1.6546(2) 0.0302(7) Uani d . 1 . .
H H3 1.6532 0.0424 1.7100 0.036 Uiso calc R 1 . .
C C5 1.6166(3) 0.06930(15) 1.5626(2) 0.0249(6) Uani d . 1 . .
H H4 1.7095 0.0600 1.5563 0.030 Uiso calc R 1 . .
C C6 1.5121(3) 0.09400(14) 1.4777(2) 0.0205(5) Uani d . 1 . .
C C7 1.5585(3) 0.10267(15) 1.3849(2) 0.0211(5) Uani d . 1 . .
H H5 1.6503 0.0871 1.3840 0.025 Uiso calc R 1 . .
N N1 1.4815(2) 0.13043(12) 1.30349(17) 0.0181(4) Uani d . 1 . .
Cr Cr1 1.28346(4) 0.17173(2) 1.28585(3) 0.01505(12) Uani d . 1 . .
C C8 1.3751(3) 0.26188(15) 1.3624(2) 0.0211(5) Uani d . 1 . .
N N2 1.4268(3) 0.31239(15) 1.4018(2) 0.0315(6) Uani d . 1 . .
C C9 1.1978(3) 0.08685(13) 1.19052(19) 0.0150(5) Uani d . 1 . .
N N3 1.1395(3) 0.05280(14) 1.1224(2) 0.0262(5) Uani d . 1 . .
O O2 1.08976(19) 0.21092(10) 1.25226(14) 0.0174(4) Uani d . 1 . .
C C10 1.0208(3) 0.23457(13) 1.1621(2) 0.0171(5) Uani d . 1 . .
C C11 0.8713(3) 0.24589(14) 1.1438(2) 0.0201(5) Uani d . 1 . .
H H6 0.8254 0.2372 1.1955 0.024 Uiso calc R 1 . .
C C12 0.7910(3) 0.26948(15) 1.0515(2) 0.0230(6) Uani d . 1 . .
H H7 0.6924 0.2760 1.0420 0.028 Uiso calc R 1 . .
C C13 0.8559(3) 0.28365(16) 0.9720(2) 0.0263(6) Uani d . 1 . .
H H8 0.8013 0.2989 0.9095 0.032 Uiso calc R 1 . .
C C14 1.0025(3) 0.27454(15) 0.9879(2) 0.0226(5) Uani d . 1 . .
H H9 1.0469 0.2852 0.9359 0.027 Uiso calc R 1 . .
C C15 1.0869(3) 0.24956(14) 1.0807(2) 0.0183(5) Uani d . 1 . .
C C16 1.2394(3) 0.24080(14) 1.0865(2) 0.0205(5) Uani d . 1 . .
H H10 1.2736 0.2560 1.0316 0.025 Uiso calc R 1 . .
N N4 1.3299(2) 0.21365(12) 1.16162(17) 0.0179(4) Uani d . 1 . .
C C17 1.4833(3) 0.20758(16) 1.1619(2) 0.0231(6) Uani d . 1 . .
H H11 1.5374 0.2463 1.1997 0.028 Uiso calc R 1 . .
H H12 1.4956 0.2089 1.0932 0.028 Uiso calc R 1 . .
C C18 1.5359(3) 0.13719(16) 1.2118(2) 0.0222(5) Uani d . 1 . .
H H13 1.5006 0.0986 1.1656 0.027 Uiso calc R 1 . .
H H14 1.6403 0.1358 1.2294 0.027 Uiso calc R 1 . .
Ni Ni1 1.0000 0.0000 1.0000 0.01755(13) Uani d S 1 . .
C C19 1.2881(3) -0.00106(16) 0.9439(2) 0.0234(6) Uani d . 1 . .
H H15 1.3293 0.0285 1.0019 0.028 Uiso calc R 1 . .
H H16 1.3413 0.0073 0.8926 0.028 Uiso calc R 1 . .
N N5 1.1361(2) 0.01852(13) 0.90325(18) 0.0207(5) Uani d . 1 . .
H H17 1.1026 -0.0078 0.8465 0.025 Uiso calc R 1 . .
C C20 1.1149(3) 0.09359(15) 0.8731(2) 0.0240(6) Uani d . 1 . .
H H18 1.1485 0.1018 0.8122 0.029 Uiso calc R 1 . .
H H19 1.1698 0.1235 0.9265 0.029 Uiso calc R 1 . .
C C21 0.9557(3) 0.11151(16) 0.8536(2) 0.0250(6) Uani d . 1 . .
H H20 0.9409 0.1611 0.8361 0.030 Uiso calc R 1 . .
H H21 0.9014 0.0837 0.7973 0.030 Uiso calc R 1 . .
N N6 0.9049(3) 0.09605(13) 0.94632(17) 0.0211(5) Uani d . 1 . .
H H22 0.9418 0.1298 0.9931 0.025 Uiso calc R 1 . .
C C22 0.7465(3) 0.09755(16) 0.9297(2) 0.0239(6) Uani d . 1 . .
H H23 0.7045 0.0646 0.8762 0.029 Uiso calc R 1 . .
H H24 0.7118 0.1444 0.9074 0.029 Uiso calc R 1 . .
C C23 0.6967(3) 0.07874(16) 1.0240(2) 0.0251(6) Uani d . 1 . .
H H25 0.5962 0.0919 1.0131 0.030 Uiso calc R 1 . .
H H26 0.7507 0.1071 1.0797 0.030 Uiso calc R 1 . .
C C24 0.9633(4) 0.04217(18) 0.3659(3) 0.0322(7) Uani d . 1 . .
H H27 1.0537 0.0235 0.3590 0.048 Uiso calc R 1 . .
H H28 0.8967 0.0041 0.3649 0.048 Uiso calc R 1 . .
H H29 0.9773 0.0672 0.4289 0.048 Uiso calc R 1 . .
O O3 0.9074(2) 0.08903(12) 0.28438(17) 0.0290(5) Uani d . 1 . .
H H30 0.9666 0.1201 0.2830 0.044 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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
C1 O1 Cr1 . . 126.52(18) ?
O1 C1 C2 . . 118.7(3) ?
O1 C1 C6 . . 124.3(2) ?
C2 C1 C6 . . 117.0(3) ?
C3 C2 C1 . . 121.3(3) ?
C3 C2 H1 . . 119.4 ?
C1 C2 H1 . . 119.4 ?
C4 C3 C2 . . 121.4(3) ?
C4 C3 H2 . . 119.3 ?
C2 C3 H2 . . 119.3 ?
C5 C4 C3 . . 118.9(3) ?
C5 C4 H3 . . 120.6 ?
C3 C4 H3 . . 120.6 ?
C4 C5 C6 . . 121.2(3) ?
C4 C5 H4 . . 119.4 ?
C6 C5 H4 . . 119.4 ?
C5 C6 C1 . . 120.1(3) ?
C5 C6 C7 . . 116.4(3) ?
C1 C6 C7 . . 123.4(2) ?
N1 C7 C6 . . 124.4(3) ?
N1 C7 H5 . . 117.8 ?
C6 C7 H5 . . 117.8 ?
C7 N1 C18 . . 121.3(2) ?
C7 N1 Cr1 . . 126.18(19) ?
C18 N1 Cr1 . . 112.47(17) ?
O1 Cr1 O2 . . 94.74(8) ?
O1 Cr1 N4 . . 172.76(9) ?
O2 Cr1 N4 . . 92.47(9) ?
O1 Cr1 N1 . . 90.82(9) ?
O2 Cr1 N1 . . 173.49(9) ?
N4 Cr1 N1 . . 82.02(10) ?
O1 Cr1 C8 . . 92.10(10) ?
O2 Cr1 C8 . . 93.88(10) ?
N4 Cr1 C8 . . 86.81(10) ?
N1 Cr1 C8 . . 89.29(10) ?
O1 Cr1 C9 . . 95.82(9) ?
O2 Cr1 C9 . . 86.51(9) ?
N4 Cr1 C9 . . 85.20(10) ?
N1 Cr1 C9 . . 89.57(9) ?
C8 Cr1 C9 . . 172.01(11) ?
N2 C8 Cr1 . . 177.7(3) ?
N3 C9 Cr1 . . 164.0(2) ?
C9 N3 Ni1 . . 170.0(2) ?
C10 O2 Cr1 . . 125.54(16) ?
O2 C10 C11 . . 118.3(2) ?
O2 C10 C15 . . 124.7(2) ?
C11 C10 C15 . . 117.0(2) ?
C12 C11 C10 . . 122.0(3) ?
C12 C11 H6 . . 119.0 ?
C10 C11 H6 . . 119.0 ?
C11 C12 C13 . . 120.8(3) ?
C11 C12 H7 . . 119.6 ?
C13 C12 H7 . . 119.6 ?
C14 C13 C12 . . 118.7(3) ?
C14 C13 H8 . . 120.6 ?
C12 C13 H8 . . 120.6 ?
C13 C14 C15 . . 121.7(3) ?
C13 C14 H9 . . 119.1 ?
C15 C14 H9 . . 119.1 ?
C14 C15 C10 . . 119.7(2) ?
C14 C15 C16 . . 116.1(2) ?
C10 C15 C16 . . 124.2(2) ?
N4 C16 C15 . . 124.6(2) ?
N4 C16 H10 . . 117.7 ?
C15 C16 H10 . . 117.7 ?
C16 N4 C17 . . 121.2(2) ?
C16 N4 Cr1 . . 125.90(19) ?
C17 N4 Cr1 . . 112.89(17) ?
N4 C17 C18 . . 107.0(2) ?
N4 C17 H11 . . 110.3 ?
C18 C17 H11 . . 110.3 ?
N4 C17 H12 . . 110.3 ?
C18 C17 H12 . . 110.3 ?
H11 C17 H12 . . 108.6 ?
N1 C18 C17 . . 107.9(2) ?
N1 C18 H13 . . 110.1 ?
C17 C18 H13 . . 110.1 ?
N1 C18 H14 . . 110.1 ?
C17 C18 H14 . . 110.1 ?
H13 C18 H14 . . 108.4 ?
N6 Ni1 N6 3_757 . 180.0000(10) ?
N6 Ni1 N5 3_757 3_757 85.37(9) ?
N6 Ni1 N5 . 3_757 94.63(9) ?
N6 Ni1 N5 3_757 . 94.63(9) ?
N6 Ni1 N5 . . 85.37(9) ?
N5 Ni1 N5 3_757 . 180.0 ?
N6 Ni1 N3 3_757 3_757 90.15(10) ?
N6 Ni1 N3 . 3_757 89.85(10) ?
N5 Ni1 N3 3_757 3_757 92.54(10) ?
N5 Ni1 N3 . 3_757 87.46(9) ?
N6 Ni1 N3 3_757 . 89.85(10) ?
N6 Ni1 N3 . . 90.15(10) ?
N5 Ni1 N3 3_757 . 87.46(9) ?
N5 Ni1 N3 . . 92.54(10) ?
N3 Ni1 N3 3_757 . 180.0 ?
N5 C19 C23 . 3_757 111.5(2) ?
N5 C19 H15 . . 109.3 ?
C23 C19 H15 3_757 . 109.3 ?
N5 C19 H16 . . 109.3 ?
C23 C19 H16 3_757 . 109.3 ?
H15 C19 H16 . . 108.0 ?
C19 N5 C20 . . 113.8(2) ?
C19 N5 Ni1 . . 115.47(18) ?
C20 N5 Ni1 . . 105.70(17) ?
C19 N5 H17 . . 107.2 ?
C20 N5 H17 . . 107.2 ?
Ni1 N5 H17 . . 107.2 ?
N5 C20 C21 . . 109.1(2) ?
N5 C20 H18 . . 109.9 ?
C21 C20 H18 . . 109.9 ?
N5 C20 H19 . . 109.9 ?
C21 C20 H19 . . 109.9 ?
H18 C20 H19 . . 108.3 ?
N6 C21 C20 . . 109.1(2) ?
N6 C21 H20 . . 109.9 ?
C20 C21 H20 . . 109.9 ?
N6 C21 H21 . . 109.9 ?
C20 C21 H21 . . 109.9 ?
H20 C21 H21 . . 108.3 ?
C22 N6 C21 . . 113.6(2) ?
C22 N6 Ni1 . . 114.53(18) ?
C21 N6 Ni1 . . 105.33(17) ?
C22 N6 H22 . . 107.7 ?
C21 N6 H22 . . 107.7 ?
Ni1 N6 H22 . . 107.7 ?
N6 C22 C23 . . 112.8(2) ?
N6 C22 H23 . . 109.0 ?
C23 C22 H23 . . 109.0 ?
N6 C22 H24 . . 109.0 ?
C23 C22 H24 . . 109.0 ?
H23 C22 H24 . . 107.8 ?
C22 C23 C19 . 3_757 116.1(2) ?
C22 C23 H25 . . 108.3 ?
C19 C23 H25 3_757 . 108.3 ?
C22 C23 H26 . . 108.3 ?
C19 C23 H26 3_757 . 108.3 ?
H25 C23 H26 . . 107.4 ?
O3 C24 H27 . . 109.5 ?
O3 C24 H28 . . 109.5 ?
H27 C24 H28 . . 109.5 ?
O3 C24 H29 . . 109.5 ?
H27 C24 H29 . . 109.5 ?
H28 C24 H29 . . 109.5 ?
C24 O3 H30 . . 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
O1 C1 . 1.313(3) ?
O1 Cr1 . 1.930(2) ?
C1 C2 . 1.413(4) ?
C1 C6 . 1.420(4) ?
C2 C3 . 1.384(4) ?
C2 H1 . 0.9300 ?
C3 C4 . 1.383(5) ?
C3 H2 . 0.9300 ?
C4 C5 . 1.376(5) ?
C4 H3 . 0.9300 ?
C5 C6 . 1.413(4) ?
C5 H4 . 0.9300 ?
C6 C7 . 1.443(4) ?
C7 N1 . 1.285(4) ?
C7 H5 . 0.9300 ?
N1 C18 . 1.467(3) ?
N1 Cr1 . 2.011(2) ?
Cr1 O2 . 1.9464(19) ?
Cr1 N4 . 2.010(2) ?
Cr1 C8 . 2.080(3) ?
Cr1 C9 . 2.103(2) ?
C8 N2 . 1.148(4) ?
C9 N3 . 1.156(4) ?
N3 Ni1 . 2.117(3) ?
O2 C10 . 1.322(3) ?
C10 C11 . 1.408(4) ?
C10 C15 . 1.429(4) ?
C11 C12 . 1.379(4) ?
C11 H6 . 0.9300 ?
C12 C13 . 1.396(4) ?
C12 H7 . 0.9300 ?
C13 C14 . 1.378(4) ?
C13 H8 . 0.9300 ?
C14 C15 . 1.406(4) ?
C14 H9 . 0.9300 ?
C15 C16 . 1.453(4) ?
C16 N4 . 1.277(4) ?
C16 H10 . 0.9300 ?
N4 C17 . 1.472(3) ?
C17 C18 . 1.525(4) ?
C17 H11 . 0.9700 ?
C17 H12 . 0.9700 ?
C18 H13 . 0.9700 ?
C18 H14 . 0.9700 ?
Ni1 N6 3_757 2.086(2) ?
Ni1 N6 . 2.086(2) ?
Ni1 N5 3_757 2.092(2) ?
Ni1 N5 . 2.092(2) ?
Ni1 N3 3_757 2.117(3) ?
C19 N5 . 1.473(4) ?
C19 C23 3_757 1.531(4) ?
C19 H15 . 0.9700 ?
C19 H16 . 0.9700 ?
N5 C20 . 1.480(4) ?
N5 H17 . 0.9100 ?
C20 C21 . 1.521(4) ?
C20 H18 . 0.9700 ?
C20 H19 . 0.9700 ?
C21 N6 . 1.485(4) ?
C21 H20 . 0.9700 ?
C21 H21 . 0.9700 ?
N6 C22 . 1.478(4) ?
N6 H22 . 0.9100 ?
C22 C23 . 1.513(4) ?
C22 H23 . 0.9700 ?
C22 H24 . 0.9700 ?
C23 C19 3_757 1.531(4) ?
C23 H25 . 0.9700 ?
C23 H26 . 0.9700 ?
C24 O3 . 1.420(4) ?
C24 H27 . 0.9600 ?
C24 H28 . 0.9600 ?
C24 H29 . 0.9600 ?
O3 H30 . 0.8200 ?
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
O3 H30 O2 1_554 0.82 2.18 2.989(3) 168.0
N5 H17 O3 3_756 0.91 2.34 3.212(3) 161.4
C17 H12 N2 4_565 0.97 2.56 3.467(4) 156.2
