#------------------------------------------------------------------------------
#$Date: 2016-07-01 13:49:42 +0300 (Fri, 01 Jul 2016) $
#$Revision: 184112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7119076
loop_
_publ_author_name
'Rong-Guo Shi'
'Xiao-Hua Wang'
'Ruzhang Liu'
'Chao-Guo Yan'
_publ_section_title
;
 Two-carbon ring expansion of isatin: a convenient construction of a
 dibenzo[b,d]azepinone scaffold
;
_journal_name_full               Chem.Commun.
_journal_page_first              6280
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C20 H12 F N O5'
_chemical_formula_sum            'C20 H12 F N O5'
_chemical_formula_weight         365.31
_chemical_name_systematic
; 
 ? 
;
_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_block_doi                 10.5517/cc1kkpzs
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-13 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.837(13)
_cell_angle_beta                 115.433(12)
_cell_angle_gamma                91.903(14)
_cell_formula_units_Z            4
_cell_length_a                   11.727(6)
_cell_length_b                   12.810(6)
_cell_length_c                   12.935(6)
_cell_measurement_reflns_used    1882
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.35
_cell_volume                     1683.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2849
_diffrn_reflns_av_sigmaI/netI    0.3311
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20671
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.2987
_refine_ls_R_factor_gt           0.0904
_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)+(0.0991P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                1863
_reflns_number_total             5833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00525j2.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        1683.3(13)
_cod_database_code               7119076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5082(6) 0.8015(5) 0.4287(5) 0.0369(16) Uani 1 1 d . . .
C2 C 0.4612(7) 0.8456(5) 0.5080(5) 0.0523(19) Uani 1 1 d . . .
H2 H 0.4953 0.8318 0.5821 0.063 Uiso 1 1 calc R . .
C3 C 0.3673(7) 0.9082(5) 0.4822(6) 0.0529(19) Uani 1 1 d . . .
H3 H 0.3352 0.9360 0.5359 0.063 Uiso 1 1 calc R . .
C4 C 0.3217(7) 0.9286(5) 0.3730(6) 0.0483(18) Uani 1 1 d . . .
C5 C 0.3635(6) 0.8881(5) 0.2909(5) 0.0437(17) Uani 1 1 d . . .
H5 H 0.3275 0.9030 0.2174 0.052 Uiso 1 1 calc R . .
C6 C 0.4599(6) 0.8247(5) 0.3168(5) 0.0376(16) Uani 1 1 d . . .
C7 C 0.6256(7) 0.6493(5) 0.4068(5) 0.0397(17) Uani 1 1 d . . .
C8 C 0.5244(6) 0.6025(5) 0.2780(5) 0.0362(16) Uani 1 1 d . . .
H8 H 0.5481 0.5338 0.2464 0.043 Uiso 1 1 calc R . .
C9 C 0.3930(8) 0.5771(5) 0.2619(6) 0.0490(19) Uani 1 1 d . . .
C10 C 0.2749(8) 0.5218(8) 0.3552(8) 0.120(4) Uani 1 1 d . . .
H10A H 0.2160 0.5662 0.3158 0.179 Uiso 1 1 calc R . .
H10B H 0.2848 0.5340 0.4350 0.179 Uiso 1 1 calc R . .
H10C H 0.2424 0.4465 0.3122 0.179 Uiso 1 1 calc R . .
C11 C 0.5366(6) 0.8590(5) 0.1681(5) 0.0462(18) Uani 1 1 d . . .
C12 C 0.5086(6) 0.7821(5) 0.2292(5) 0.0387(17) Uani 1 1 d . . .
C13 C 0.5384(6) 0.6811(5) 0.2095(5) 0.0401(17) Uani 1 1 d . . .
C14 C 0.5929(6) 0.6369(6) 0.1255(5) 0.0451(18) Uani 1 1 d . . .
C15 C 0.6123(6) 0.7113(5) 0.0597(5) 0.0450(18) Uani 1 1 d . . .
C16 C 0.6610(7) 0.6720(6) -0.0213(6) 0.063(2) Uani 1 1 d . . .
H16 H 0.6783 0.6010 -0.0347 0.076 Uiso 1 1 calc R . .
C17 C 0.6830(7) 0.7411(7) -0.0815(6) 0.075(2) Uani 1 1 d . . .
H17 H 0.7159 0.7161 -0.1352 0.090 Uiso 1 1 calc R . .
C18 C 0.6573(7) 0.8432(7) -0.0628(6) 0.068(2) Uani 1 1 d . . .
H18 H 0.6712 0.8875 -0.1049 0.082 Uiso 1 1 calc R . .
C19 C 0.6105(7) 0.8841(6) 0.0182(6) 0.064(2) Uani 1 1 d . . .
H19 H 0.5963 0.9560 0.0321 0.077 Uiso 1 1 calc R . .
C20 C 0.5842(6) 0.8160(5) 0.0797(5) 0.0448(17) Uani 1 1 d . . .
C21 C 0.9504(7) 0.2608(5) 0.3410(5) 0.0370(17) Uani 1 1 d . . .
C22 C 0.9180(7) 0.3623(5) 0.3694(5) 0.0528(19) Uani 1 1 d . . .
H22 H 0.9770 0.4240 0.3928 0.063 Uiso 1 1 calc R . .
C23 C 0.8002(9) 0.3734(6) 0.3635(6) 0.061(2) Uani 1 1 d . . .
H23 H 0.7771 0.4416 0.3819 0.074 Uiso 1 1 calc R . .
C24 C 0.7172(8) 0.2796(7) 0.3294(6) 0.0568(19) Uani 1 1 d . . .
C25 C 0.7445(7) 0.1774(5) 0.3030(5) 0.0470(18) Uani 1 1 d . . .
H25 H 0.6848 0.1166 0.2814 0.056 Uiso 1 1 calc R . .
C26 C 0.8637(7) 0.1669(5) 0.3095(5) 0.0368(16) Uani 1 1 d . . .
C27 C 1.1062(8) 0.1955(5) 0.2642(5) 0.0386(17) Uani 1 1 d . . .
C28 C 0.9959(6) 0.1152(5) 0.1591(5) 0.0430(17) Uani 1 1 d . . .
H28 H 1.0298 0.0780 0.1054 0.052 Uiso 1 1 calc R . .
C29 C 0.8853(8) 0.1669(6) 0.0867(5) 0.0455(18) Uani 1 1 d . . .
C30 C 0.8307(8) 0.3288(6) 0.0310(7) 0.104(3) Uani 1 1 d . . .
H30A H 0.7894 0.2867 -0.0512 0.156 Uiso 1 1 calc R . .
H30B H 0.8715 0.3980 0.0377 0.156 Uiso 1 1 calc R . .
H30C H 0.7684 0.3397 0.0605 0.156 Uiso 1 1 calc R . .
C31 C 0.8722(6) -0.0275(5) 0.3337(5) 0.0453(17) Uani 1 1 d . . .
C32 C 0.8975(6) 0.0570(5) 0.2790(5) 0.0423(17) Uani 1 1 d . . .
C33 C 0.9546(6) 0.0291(5) 0.2052(5) 0.0389(16) Uani 1 1 d . . .
C34 C 0.9818(6) -0.0812(5) 0.1693(6) 0.0446(17) Uani 1 1 d . . .
C35 C 0.9581(6) -0.1641(5) 0.2234(5) 0.0470(18) Uani 1 1 d . . .
C36 C 0.9878(7) -0.2673(5) 0.1972(6) 0.064(2) Uani 1 1 d . . .
H36 H 1.0230 -0.2856 0.1444 0.076 Uiso 1 1 calc R . .
C37 C 0.9657(8) -0.3434(6) 0.2484(7) 0.076(2) Uani 1 1 d . . .
H37 H 0.9843 -0.4133 0.2292 0.091 Uiso 1 1 calc R . .
C38 C 0.9154(7) -0.3148(6) 0.3292(7) 0.068(2) Uani 1 1 d . . .
H38 H 0.9011 -0.3662 0.3641 0.081 Uiso 1 1 calc R . .
C39 C 0.8868(7) -0.2136(6) 0.3579(6) 0.061(2) Uani 1 1 d . . .
H39 H 0.8534 -0.1961 0.4123 0.073 Uiso 1 1 calc R . .
C40 C 0.9075(6) -0.1351(5) 0.3057(5) 0.0437(18) Uani 1 1 d . . .
F1 F 0.2291(4) 0.9950(3) 0.3482(3) 0.0681(12) Uani 1 1 d . . .
F2 F 0.5970(4) 0.2908(3) 0.3223(4) 0.0822(13) Uani 1 1 d . . .
N1 N 0.6108(5) 0.7423(4) 0.4670(4) 0.0417(14) Uani 1 1 d . . .
H1 H 0.6708 0.7701 0.5382 0.050 Uiso 1 1 calc R . .
N2 N 1.0750(5) 0.2555(4) 0.3486(4) 0.0427(14) Uani 1 1 d . . .
H2A H 1.1376 0.2944 0.4136 0.051 Uiso 1 1 calc R . .
O1 O 0.7201(4) 0.6035(3) 0.4490(3) 0.0505(12) Uani 1 1 d . . .
O2 O 0.2946(5) 0.5781(4) 0.1808(4) 0.0655(15) Uani 1 1 d . . .
O3 O 0.3955(5) 0.5498(4) 0.3590(4) 0.0749(16) Uani 1 1 d . . .
O4 O 0.5232(5) 0.9533(4) 0.1935(4) 0.0639(14) Uani 1 1 d . . .
O5 O 0.6217(5) 0.5454(4) 0.1149(4) 0.0651(14) Uani 1 1 d . . .
O6 O 1.2152(5) 0.2040(3) 0.2774(4) 0.0518(13) Uani 1 1 d . . .
O7 O 0.7785(5) 0.1222(4) 0.0240(4) 0.0682(15) Uani 1 1 d . . .
O8 O 0.9261(4) 0.2711(4) 0.1004(3) 0.0613(14) Uani 1 1 d . . .
O9 O 0.8292(5) -0.0017(4) 0.4054(4) 0.0768(16) Uani 1 1 d . . .
O10 O 1.0196(5) -0.1047(3) 0.0932(4) 0.0654(15) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 N1 117.9(5) . .
C2 C1 C6 119.3(6) . .
N1 C1 C6 122.6(5) . .
C3 C2 C1 122.6(6) . .
C3 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
C2 C3 C4 116.8(6) . .
C2 C3 H3 121.6 . .
C4 C3 H3 121.6 . .
C5 C4 C3 123.8(6) . .
C5 C4 F1 119.4(6) . .
C3 C4 F1 116.8(6) . .
C4 C5 C6 119.8(6) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 117.7(6) . .
C5 C6 C12 120.4(5) . .
C1 C6 C12 121.9(6) . .
O1 C7 N1 122.8(6) . .
O1 C7 C8 120.4(5) . .
N1 C7 C8 116.7(6) . .
C9 C8 C7 115.2(5) . .
C9 C8 C13 114.2(5) . .
C7 C8 C13 106.4(5) . .
C9 C8 H8 106.8 . .
C7 C8 H8 106.8 . .
C13 C8 H8 106.8 . .
O2 C9 O3 120.6(7) . .
O2 C9 C8 129.1(6) . .
O3 C9 C8 110.3(6) . .
O3 C10 H10A 109.5 . .
O3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 C11 C20 121.5(6) . .
O4 C11 C12 120.4(6) . .
C20 C11 C12 118.0(6) . .
C13 C12 C6 122.7(6) . .
C13 C12 C11 119.0(6) . .
C6 C12 C11 118.1(5) . .
C12 C13 C14 124.2(6) . .
C12 C13 C8 121.7(6) . .
C14 C13 C8 114.1(5) . .
O5 C14 C15 123.0(6) . .
O5 C14 C13 120.7(6) . .
C15 C14 C13 116.3(6) . .
C20 C15 C16 121.5(6) . .
C20 C15 C14 120.7(6) . .
C16 C15 C14 117.8(6) . .
C17 C16 C15 118.8(7) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C18 C17 C16 120.7(8) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 121.4(7) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C20 119.9(7) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C15 C20 C19 117.7(6) . .
C15 C20 C11 121.6(6) . .
C19 C20 C11 120.6(6) . .
C22 C21 C26 120.2(7) . .
C22 C21 N2 117.6(6) . .
C26 C21 N2 122.2(6) . .
C23 C22 C21 120.7(7) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 117.2(7) . .
C22 C23 H23 121.4 . .
C24 C23 H23 121.4 . .
C25 C24 C23 124.8(7) . .
C25 C24 F2 118.0(7) . .
C23 C24 F2 117.2(7) . .
C24 C25 C26 117.6(7) . .
C24 C25 H25 121.2 . .
C26 C25 H25 121.2 . .
C25 C26 C21 119.4(6) . .
C25 C26 C32 119.8(6) . .
C21 C26 C32 120.8(6) . .
O6 C27 N2 121.2(6) . .
O6 C27 C28 124.0(6) . .
N2 C27 C28 114.7(6) . .
C27 C28 C29 114.6(5) . .
C27 C28 C33 108.2(5) . .
C29 C28 C33 112.9(5) . .
C27 C28 H28 106.9 . .
C29 C28 H28 106.9 . .
C33 C28 H28 106.9 . .
O7 C29 O8 124.2(6) . .
O7 C29 C28 125.6(6) . .
O8 C29 C28 110.2(6) . .
O8 C30 H30A 109.5 . .
O8 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O8 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O9 C31 C40 121.7(6) . .
O9 C31 C32 118.8(6) . .
C40 C31 C32 119.4(6) . .
C33 C32 C26 122.7(6) . .
C33 C32 C31 118.1(6) . .
C26 C32 C31 119.2(6) . .
C32 C33 C34 123.0(6) . .
C32 C33 C28 120.0(5) . .
C34 C33 C28 117.0(6) . .
O10 C34 C33 120.3(6) . .
O10 C34 C35 120.8(6) . .
C33 C34 C35 118.9(6) . .
C36 C35 C40 119.8(6) . .
C36 C35 C34 121.2(6) . .
C40 C35 C34 119.0(6) . .
C37 C36 C35 120.6(7) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 119.5(7) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C39 C38 C37 121.3(7) . .
C39 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C38 C39 C40 120.1(7) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C39 C40 C35 118.7(6) . .
C39 C40 C31 119.9(6) . .
C35 C40 C31 121.4(6) . .
C7 N1 C1 127.8(5) . .
C7 N1 H1 116.1 . .
C1 N1 H1 116.1 . .
C27 N2 C21 127.4(5) . .
C27 N2 H2A 116.3 . .
C21 N2 H2A 116.3 . .
C9 O3 C10 116.5(6) . .
C29 O8 C30 115.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.381(8) .
C1 N1 1.413(7) .
C1 C6 1.420(7) .
C2 C3 1.356(8) .
C2 H2 0.9300 .
C3 C4 1.374(8) .
C3 H3 0.9300 .
C4 C5 1.355(8) .
C4 F1 1.378(6) .
C5 C6 1.385(8) .
C5 H5 0.9300 .
C6 C12 1.479(8) .
C7 O1 1.245(7) .
C7 N1 1.319(7) .
C7 C8 1.523(8) .
C8 C9 1.478(9) .
C8 C13 1.539(8) .
C8 H8 0.9800 .
C9 O2 1.183(7) .
C9 O3 1.371(7) .
C10 O3 1.425(8) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O4 1.209(6) .
C11 C20 1.479(8) .
C11 C12 1.508(8) .
C12 C13 1.345(8) .
C13 C14 1.495(8) .
C14 O5 1.224(7) .
C14 C15 1.492(8) .
C15 C20 1.383(8) .
C15 C16 1.399(8) .
C16 C17 1.395(9) .
C16 H16 0.9300 .
C17 C18 1.341(9) .
C17 H17 0.9300 .
C18 C19 1.387(9) .
C18 H18 0.9300 .
C19 C20 1.419(8) .
C19 H19 0.9300 .
C21 C22 1.376(8) .
C21 C26 1.405(8) .
C21 N2 1.427(7) .
C22 C23 1.365(9) .
C22 H22 0.9300 .
C23 C24 1.373(9) .
C23 H23 0.9300 .
C24 C25 1.356(9) .
C24 F2 1.387(8) .
C25 C26 1.378(8) .
C25 H25 0.9300 .
C26 C32 1.484(8) .
C27 O6 1.212(7) .
C27 N2 1.371(7) .
C27 C28 1.520(8) .
C28 C29 1.520(8) .
C28 C33 1.527(8) .
C28 H28 0.9800 .
C29 O7 1.188(7) .
C29 O8 1.346(7) .
C30 O8 1.454(7) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O9 1.220(7) .
C31 C40 1.460(8) .
C31 C32 1.511(8) .
C32 C33 1.375(8) .
C33 C34 1.468(8) .
C34 O10 1.223(7) .
C34 C35 1.483(8) .
C35 C36 1.379(8) .
C35 C40 1.412(8) .
C36 C37 1.378(9) .
C36 H36 0.9300 .
C37 C38 1.390(10) .
C37 H37 0.9300 .
C38 C39 1.356(9) .
C38 H38 0.9300 .
C39 C40 1.405(8) .
C39 H39 0.9300 .
N1 H1 0.8600 .
N2 H2A 0.8600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O6 0.86 2.11 2.931(6) 160.2 2_766
N2 H2A O1 0.86 1.96 2.817(7) 172.9 2_766
