#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/24/2222497.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_2222497
loop_
_publ_author_name
'Deng, Wu-Jian'
'Sun, Di'
'Su, Bing-Yuan'
'Wang, Shu-Ping'
'Zheng, Hong'
_publ_section_title
;
 3',6'-Bis(diethylamino)-2-phenylspiro[isoindoline-1,9'-xanthen]-3-one
;
_journal_coeditor_code           XU2519
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1464
_journal_paper_doi               10.1107/S1600536809020248
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C34 H35 N3 O2'
_chemical_formula_moiety         'C34 H35 N3 O2'
_chemical_formula_sum            'C34 H35 N3 O2'
_chemical_formula_weight         517.65
_chemical_name_systematic
;
3',6'-Bis(diethylamino)-2-phenylspiro[isoindoline-1,9'-xanthen]-3-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.456(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0213(5)
_cell_length_b                   12.6315(4)
_cell_length_c                   18.9700(7)
_cell_measurement_reflns_used    16600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.7285
_cell_measurement_theta_min      2.3626
_cell_volume                     2747.88(19)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire3 (Gemini ultra Mo)
detector
;
_diffrn_measurement_method       'φ and ω'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29794
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.4462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                4396
_reflns_number_total             5403
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2519.cif
_cod_data_source_block           I
_cod_original_cell_volume        2747.88(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222497
_cod_database_fobs_code          2222497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.71114(11) 0.71818(10) 0.15020(7) 0.0228(3) Uani d . 1 . .
C C2 0.82352(12) 0.71273(11) 0.14514(8) 0.0267(3) Uani d . 1 . .
H H2A 0.8558 0.7722 0.1277 0.032 Uiso calc R 1 . .
C C3 0.88993(11) 0.62080(11) 0.16541(7) 0.0247(3) Uani d . 1 . .
C C4 0.83537(12) 0.53371(10) 0.18815(7) 0.0240(3) Uani d . 1 . .
H H4A 0.8767 0.4690 0.2011 0.029 Uiso calc R 1 . .
C C5 0.72318(11) 0.54138(10) 0.19186(7) 0.0219(3) Uani d . 1 . .
H H5A 0.6893 0.4815 0.2077 0.026 Uiso calc R 1 . .
C C6 0.65727(11) 0.63372(10) 0.17327(7) 0.0192(3) Uani d . 1 . .
C C7 0.53398(11) 0.64059(10) 0.17788(7) 0.0192(3) Uani d . 1 . .
C C8 0.48969(11) 0.75350(9) 0.16449(7) 0.0192(3) Uani d . 1 . .
C C9 0.38198(11) 0.78341(10) 0.17203(7) 0.0212(3) Uani d . 1 . .
H H9A 0.3381 0.7321 0.1890 0.025 Uiso calc R 1 . .
C C10 0.33646(11) 0.88340(10) 0.15613(7) 0.0225(3) Uani d . 1 . .
H H10A 0.2624 0.8995 0.1617 0.027 Uiso calc R 1 . .
C C11 0.39947(11) 0.96252(10) 0.13143(7) 0.0219(3) Uani d . 1 . .
C C12 0.50750(12) 0.93349(10) 0.12374(7) 0.0235(3) Uani d . 1 . .
H H12A 0.5524 0.9844 0.1073 0.028 Uiso calc R 1 . .
C C13 0.54985(11) 0.83143(10) 0.13973(7) 0.0214(3) Uani d . 1 . .
C C14 0.44953(11) 0.56635(10) 0.12430(7) 0.0214(3) Uani d . 1 . .
C C15 0.41783(12) 0.56501(11) 0.04796(8) 0.0275(3) Uani d . 1 . .
H H15A 0.4507 0.6137 0.0216 0.033 Uiso calc R 1 . .
C C16 0.33642(13) 0.49019(12) 0.01089(8) 0.0340(4) Uani d . 1 . .
H H16A 0.3143 0.4871 -0.0415 0.041 Uiso calc R 1 . .
C C17 0.28681(13) 0.41981(12) 0.04928(9) 0.0349(4) Uani d . 1 . .
H H17A 0.2307 0.3698 0.0228 0.042 Uiso calc R 1 . .
C C18 0.31836(12) 0.42201(11) 0.12532(9) 0.0308(3) Uani d . 1 . .
H H18A 0.2847 0.3743 0.1519 0.037 Uiso calc R 1 . .
C C19 0.40063(11) 0.49595(10) 0.16190(8) 0.0235(3) Uani d . 1 . .
C C20 0.45099(12) 0.51313(10) 0.24234(8) 0.0237(3) Uani d . 1 . .
C C21 0.60912(11) 0.62493(10) 0.31955(7) 0.0219(3) Uani d . 1 . .
C C22 0.66767(14) 0.54632(12) 0.36746(8) 0.0341(3) Uani d . 1 . .
H H22A 0.6536 0.4739 0.3542 0.041 Uiso calc R 1 . .
C C23 0.74656(14) 0.57334(13) 0.43449(8) 0.0393(4) Uani d . 1 . .
H H23A 0.7852 0.5192 0.4676 0.047 Uiso calc R 1 . .
C C24 0.76971(14) 0.67813(13) 0.45384(8) 0.0385(4) Uani d . 1 . .
H H24A 0.8240 0.6965 0.4999 0.046 Uiso calc R 1 . .
C C25 0.71330(15) 0.75539(13) 0.40563(9) 0.0439(4) Uani d . 1 . .
H H25A 0.7297 0.8277 0.4182 0.053 Uiso calc R 1 . .
C C26 0.63245(14) 0.72939(11) 0.33859(8) 0.0360(4) Uani d . 1 . .
H H26A 0.5933 0.7838 0.3059 0.043 Uiso calc R 1 . .
C C27 0.41811(13) 1.14312(11) 0.08587(8) 0.0327(3) Uani d . 1 . .
H H27A 0.3609 1.1947 0.0563 0.039 Uiso calc R 1 . .
H H27B 0.4559 1.1081 0.0523 0.039 Uiso calc R 1 . .
C C28 0.51015(15) 1.20246(12) 0.14500(10) 0.0418(4) Uani d . 1 . .
H H28A 0.5487 1.2541 0.1216 0.063 Uiso calc R 1 . .
H H28B 0.5681 1.1522 0.1740 0.063 Uiso calc R 1 . .
H H28C 0.4732 1.2394 0.1776 0.063 Uiso calc R 1 . .
C C29 0.25151(14) 1.09900(12) 0.13220(9) 0.0372(4) Uani d . 1 . .
H H29A 0.2611 1.1744 0.1470 0.045 Uiso calc R 1 . .
H H29B 0.2431 1.0579 0.1747 0.045 Uiso calc R 1 . .
C C30 0.14156(16) 1.08697(19) 0.06812(11) 0.0630(6) Uani d . 1 . .
H H30A 0.0747 1.1124 0.0827 0.094 Uiso calc R 1 . .
H H30B 0.1302 1.0122 0.0540 0.094 Uiso calc R 1 . .
H H30C 0.1485 1.1285 0.0260 0.094 Uiso calc R 1 . .
C C31 1.06594(13) 0.70793(12) 0.15060(10) 0.0379(4) Uani d . 1 . .
H H31A 1.1479 0.7048 0.1825 0.045 Uiso calc R 1 . .
H H31B 1.0301 0.7720 0.1646 0.045 Uiso calc R 1 . .
C C32 1.06523(17) 0.71910(15) 0.07113(10) 0.0540(5) Uani d . 1 . .
H H32A 1.1085 0.7829 0.0659 0.081 Uiso calc R 1 . .
H H32B 0.9846 0.7248 0.0391 0.081 Uiso calc R 1 . .
H H32C 1.1022 0.6569 0.0569 0.081 Uiso calc R 1 . .
C C33 1.06374(13) 0.51390(12) 0.17186(8) 0.0319(3) Uani d . 1 . .
H H33A 1.0513 0.4745 0.2140 0.038 Uiso calc R 1 . .
H H33B 1.1485 0.5266 0.1831 0.038 Uiso calc R 1 . .
C C34 1.02314(13) 0.44583(12) 0.10308(9) 0.0364(4) Uani d . 1 . .
H H34A 1.0664 0.3789 0.1113 0.055 Uiso calc R 1 . .
H H34B 1.0372 0.4833 0.0613 0.055 Uiso calc R 1 . .
H H34C 0.9396 0.4313 0.0922 0.055 Uiso calc R 1 . .
N N1 0.35614(10) 1.06343(9) 0.11526(7) 0.0306(3) Uani d . 1 . .
N N2 1.00455(10) 0.61526(10) 0.16542(7) 0.0332(3) Uani d . 1 . .
N N3 0.52732(9) 0.59642(8) 0.25021(6) 0.0205(2) Uani d . 1 . .
O O1 0.65733(8) 0.81453(7) 0.12950(6) 0.0307(2) Uani d . 1 . .
O O2 0.42961(9) 0.46357(8) 0.29198(6) 0.0345(3) Uani d . 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
O1 C1 C2 . . 114.10(11) ?
O1 C1 C6 . . 123.08(12) ?
C2 C1 C6 . . 122.81(12) ?
C1 C2 C3 . . 120.76(12) ?
C1 C2 H2A . . 119.6 ?
C3 C2 H2A . . 119.6 ?
N2 C3 C2 . . 122.06(13) ?
N2 C3 C4 . . 121.03(12) ?
C2 C3 C4 . . 116.88(12) ?
C5 C4 C3 . . 120.87(12) ?
C5 C4 H4A . . 119.6 ?
C3 C4 H4A . . 119.6 ?
C4 C5 C6 . . 122.52(12) ?
C4 C5 H5A . . 118.7 ?
C6 C5 H5A . . 118.7 ?
C1 C6 C5 . . 116.11(12) ?
C1 C6 C7 . . 122.20(11) ?
C5 C6 C7 . . 121.69(11) ?
N3 C7 C6 . . 110.63(10) ?
N3 C7 C8 . . 112.90(10) ?
C6 C7 C8 . . 110.18(10) ?
N3 C7 C14 . . 99.96(10) ?
C6 C7 C14 . . 113.21(10) ?
C8 C7 C14 . . 109.67(10) ?
C13 C8 C9 . . 115.92(11) ?
C13 C8 C7 . . 122.18(12) ?
C9 C8 C7 . . 121.79(11) ?
C10 C9 C8 . . 123.15(12) ?
C10 C9 H9A . . 118.4 ?
C8 C9 H9A . . 118.4 ?
C9 C10 C11 . . 120.28(12) ?
C9 C10 H10A . . 119.9 ?
C11 C10 H10A . . 119.9 ?
N1 C11 C12 . . 121.39(12) ?
N1 C11 C10 . . 121.54(12) ?
C12 C11 C10 . . 117.07(11) ?
C13 C12 C11 . . 120.85(12) ?
C13 C12 H12A . . 119.6 ?
C11 C12 H12A . . 119.6 ?
O1 C13 C8 . . 122.99(11) ?
O1 C13 C12 . . 114.28(11) ?
C8 C13 C12 . . 122.73(12) ?
C19 C14 C15 . . 120.55(12) ?
C19 C14 C7 . . 110.74(11) ?
C15 C14 C7 . . 128.69(12) ?
C14 C15 C16 . . 117.98(14) ?
C14 C15 H15A . . 121.0 ?
C16 C15 H15A . . 121.0 ?
C15 C16 C17 . . 121.11(14) ?
C15 C16 H16A . . 119.4 ?
C17 C16 H16A . . 119.4 ?
C18 C17 C16 . . 120.57(13) ?
C18 C17 H17A . . 119.7 ?
C16 C17 H17A . . 119.7 ?
C17 C18 C19 . . 117.97(14) ?
C17 C18 H18A . . 121.0 ?
C19 C18 H18A . . 121.0 ?
C14 C19 C18 . . 121.81(13) ?
C14 C19 C20 . . 109.47(11) ?
C18 C19 C20 . . 128.71(13) ?
O2 C20 N3 . . 126.65(13) ?
O2 C20 C19 . . 127.22(13) ?
N3 C20 C19 . . 106.13(11) ?
C26 C21 C22 . . 119.45(13) ?
C26 C21 N3 . . 120.83(12) ?
C22 C21 N3 . . 119.70(12) ?
C23 C22 C21 . . 119.97(14) ?
C23 C22 H22A . . 120.0 ?
C21 C22 H22A . . 120.0 ?
C24 C23 C22 . . 120.65(14) ?
C24 C23 H23A . . 119.7 ?
C22 C23 H23A . . 119.7 ?
C25 C24 C23 . . 119.08(14) ?
C25 C24 H24A . . 120.5 ?
C23 C24 H24A . . 120.5 ?
C24 C25 C26 . . 120.88(15) ?
C24 C25 H25A . . 119.6 ?
C26 C25 H25A . . 119.6 ?
C21 C26 C25 . . 119.95(13) ?
C21 C26 H26A . . 120.0 ?
C25 C26 H26A . . 120.0 ?
N1 C27 C28 . . 113.66(13) ?
N1 C27 H27A . . 108.8 ?
C28 C27 H27A . . 108.8 ?
N1 C27 H27B . . 108.8 ?
C28 C27 H27B . . 108.8 ?
H27A C27 H27B . . 107.7 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N1 C29 C30 . . 113.30(15) ?
N1 C29 H29A . . 108.9 ?
C30 C29 H29A . . 108.9 ?
N1 C29 H29B . . 108.9 ?
C30 C29 H29B . . 108.9 ?
H29A C29 H29B . . 107.7 ?
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 ?
N2 C31 C32 . . 114.59(13) ?
N2 C31 H31A . . 108.6 ?
C32 C31 H31A . . 108.6 ?
N2 C31 H31B . . 108.6 ?
C32 C31 H31B . . 108.6 ?
H31A C31 H31B . . 107.6 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N2 C33 C34 . . 113.87(12) ?
N2 C33 H33A . . 108.8 ?
C34 C33 H33A . . 108.8 ?
N2 C33 H33B . . 108.8 ?
C34 C33 H33B . . 108.8 ?
H33A C33 H33B . . 107.7 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C11 N1 C27 . . 121.45(12) ?
C11 N1 C29 . . 121.98(12) ?
C27 N1 C29 . . 116.38(11) ?
C3 N2 C33 . . 120.59(12) ?
C3 N2 C31 . . 121.56(12) ?
C33 N2 C31 . . 117.48(12) ?
C20 N3 C21 . . 122.99(11) ?
C20 N3 C7 . . 113.63(10) ?
C21 N3 C7 . . 122.30(10) ?
C1 O1 C13 . . 118.40(10) ?
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 O1 . 1.3789(15) ?
C1 C2 . 1.3846(19) ?
C1 C6 . 1.3854(18) ?
C2 C3 . 1.3961(19) ?
C2 H2A . 0.9500 ?
C3 N2 . 1.3796(18) ?
C3 C4 . 1.413(2) ?
C4 C5 . 1.3749(19) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.3945(18) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.5131(18) ?
C7 N3 . 1.5054(16) ?
C7 C8 . 1.5170(17) ?
C7 C14 . 1.5245(17) ?
C8 C13 . 1.3842(18) ?
C8 C9 . 1.3967(18) ?
C9 C10 . 1.3735(18) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.4161(19) ?
C10 H10A . 0.9500 ?
C11 N1 . 1.3763(17) ?
C11 C12 . 1.3985(19) ?
C12 C13 . 1.3858(18) ?
C12 H12A . 0.9500 ?
C13 O1 . 1.3795(16) ?
C14 C19 . 1.3773(19) ?
C14 C15 . 1.3826(19) ?
C15 C16 . 1.390(2) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.392(2) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.377(2) ?
C17 H17A . 0.9500 ?
C18 C19 . 1.3858(19) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.4790(19) ?
C20 O2 . 1.2207(16) ?
C20 N3 . 1.3744(17) ?
C21 C26 . 1.3744(19) ?
C21 C22 . 1.3870(19) ?
C21 N3 . 1.4320(16) ?
C22 C23 . 1.382(2) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.380(2) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.370(2) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.389(2) ?
C25 H25A . 0.9500 ?
C26 H26A . 0.9500 ?
C27 N1 . 1.4588(19) ?
C27 C28 . 1.516(2) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 N1 . 1.4593(19) ?
C29 C30 . 1.511(3) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 N2 . 1.4555(19) ?
C31 C32 . 1.512(3) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 N2 . 1.4520(18) ?
C33 C34 . 1.516(2) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 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
_geom_hbond_publ_flag
C31 H31B O2 2_655 0.99 2.56 3.4032(19) 144 y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 87084
