#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/19/2221913.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_2221913
loop_
_publ_author_name
'He, Qing-Peng'
'Li, Hong-Gang'
'Wang, Guang-Bo'
'Fu, Feng-Lian'
'Liu, Ming-Shi'
_publ_section_title
;
 1,2-Dibenzoylhydrazine--dimethylformamide (3/1)
;
_journal_coeditor_code           BI2365
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1267
_journal_paper_doi               10.1107/S1600536809016778
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '3C14 H12 N2 O2, C3 H7 N O'
_chemical_formula_moiety         '3(C14 H12 N2 O2), C3 H7 N O'
_chemical_formula_sum            'C45 H43 N7 O7'
_chemical_formula_weight         793.86
_chemical_name_systematic
;
1,2-Dibenzoylhydrazine--dimethylformamide (3/1)
;
_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                100.127(2)
_cell_angle_beta                 96.084(2)
_cell_angle_gamma                108.382(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7666(12)
_cell_length_b                   11.4615(13)
_cell_length_c                   18.100(2)
_cell_measurement_reflns_used    1452
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.31
_cell_volume                     2055.2(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1588
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6846
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1201
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3033
_refine_ls_wR_factor_ref         0.3586
_reflns_number_gt                2487
_reflns_number_total             4163
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2365.cif
_cod_data_source_block           I
_cod_database_code               2221913
_cod_database_fobs_code          2221913
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_disorder_assembly
_atom_site_disorder_group
N N1 0.1213(7) 0.7581(6) 0.2502(4) 0.0367(18) Uani d . 1 . .
H H1 0.0827 0.8132 0.2585 0.044 Uiso calc R 1 . .
N N2 0.1953(7) 0.7353(7) 0.3099(4) 0.0373(19) Uani d . 1 . .
H H2 0.1642 0.6671 0.3257 0.045 Uiso calc R 1 . .
N N3 0.1123(6) 0.3584(6) 0.2436(4) 0.0377(19) Uani d . 1 . .
H H3 0.0958 0.2827 0.2184 0.045 Uiso calc R 1 . .
N N4 0.2312(6) 0.4518(6) 0.2435(4) 0.0364(18) Uani d . 1 . .
H H4 0.2316 0.5089 0.2184 0.044 Uiso calc R 1 . .
N N5 0.1935(7) 0.1264(6) 0.3108(4) 0.0368(18) Uani d . 1 . .
H H5 0.2342 0.2062 0.3268 0.044 Uiso calc R 1 . .
N N6 0.2322(7) 0.0597(6) 0.2525(4) 0.0354(18) Uani d . 1 . .
H H6 0.2766 0.0117 0.2619 0.042 Uiso calc R 1 . .
N N7 0.380(3) 0.619(2) 0.8906(19) 0.200(10) Uani d . 1 . .
O O1 0.1675(7) 0.6159(6) 0.1659(3) 0.0541(18) Uani d . 1 . .
O O2 0.3604(6) 0.9179(6) 0.3238(3) 0.0472(17) Uani d . 1 . .
O O3 0.0421(6) 0.4918(6) 0.3186(4) 0.0495(17) Uani d . 1 . .
O O4 0.3487(5) 0.3746(6) 0.3198(3) 0.0460(16) Uani d . 1 . .
O O5 0.0327(6) -0.0487(6) 0.3225(3) 0.0491(17) Uani d . 1 . .
O O6 0.1339(7) 0.1356(6) 0.1664(3) 0.0550(18) Uani d . 1 . .
O O7 0.5384(19) 0.6803(19) 1.0039(13) 0.241(8) Uani d . 1 . .
C C1 0.1106(9) 0.6927(8) 0.1791(5) 0.036(2) Uani d . 1 . .
C C2 0.0228(9) 0.7136(8) 0.1180(5) 0.040(2) Uani d . 1 . .
C C3 0.0276(11) 0.6610(10) 0.0446(6) 0.062(3) Uani d . 1 . .
H H3A 0.0873 0.6187 0.0359 0.074 Uiso calc R 1 . .
C C4 -0.0520(15) 0.6694(11) -0.0146(6) 0.077(4) Uani d . 1 . .
H H4A -0.0452 0.6346 -0.0638 0.093 Uiso calc R 1 . .
C C5 -0.1417(14) 0.7274(14) -0.0044(7) 0.082(4) Uani d . 1 . .
H H5A -0.1977 0.7307 -0.0462 0.099 Uiso calc R 1 . .
C C6 -0.1506(11) 0.7816(12) 0.0676(8) 0.080(4) Uani d . 1 . .
H H6A -0.2132 0.8208 0.0753 0.095 Uiso calc R 1 . .
C C7 -0.0630(10) 0.7770(10) 0.1300(6) 0.059(3) Uani d . 1 . .
H H7 -0.0642 0.8173 0.1791 0.071 Uiso calc R 1 . .
C C8 0.3152(9) 0.8189(8) 0.3433(4) 0.032(2) Uani d . 1 . .
C C9 0.3875(8) 0.7849(8) 0.4068(4) 0.034(2) Uani d . 1 . .
C C10 0.3335(9) 0.6761(9) 0.4323(5) 0.042(2) Uani d . 1 . .
H H10 0.2486 0.6210 0.4099 0.050 Uiso calc R 1 . .
C C11 0.4055(10) 0.6491(11) 0.4910(5) 0.058(3) Uani d . 1 . .
H H11 0.3709 0.5739 0.5066 0.070 Uiso calc R 1 . .
C C12 0.5278(11) 0.7334(12) 0.5261(6) 0.069(3) Uani d . 1 . .
H H12 0.5746 0.7186 0.5676 0.083 Uiso calc R 1 . .
C C13 0.5791(11) 0.8381(12) 0.4996(7) 0.079(4) Uani d . 1 . .
H H13 0.6642 0.8930 0.5217 0.095 Uiso calc R 1 . .
C C14 0.5094(9) 0.8667(10) 0.4404(5) 0.059(3) Uani d . 1 . .
H H14 0.5459 0.9409 0.4242 0.071 Uiso calc R 1 . .
C C15 0.0250(8) 0.3862(9) 0.2823(5) 0.034(2) Uani d . 1 . .
C C16 -0.1008(8) 0.2810(8) 0.2787(5) 0.037(2) Uani d . 1 . .
C C17 -0.1390(9) 0.1684(10) 0.2308(6) 0.061(3) Uani d . 1 . .
H H17 -0.0848 0.1536 0.1962 0.073 Uiso calc R 1 . .
C C18 -0.2547(12) 0.0737(11) 0.2306(8) 0.088(4) Uani d . 1 . .
H H18 -0.2788 -0.0021 0.1949 0.106 Uiso calc R 1 . .
C C19 -0.3312(12) 0.0886(12) 0.2797(7) 0.079(4) Uani d . 1 . .
H H19 -0.4076 0.0225 0.2805 0.094 Uiso calc R 1 . .
C C20 -0.2992(11) 0.2016(14) 0.3301(7) 0.096(5) Uani d . 1 . .
H H20 -0.3558 0.2150 0.3635 0.115 Uiso calc R 1 . .
C C21 -0.1791(10) 0.2973(11) 0.3306(6) 0.072(3) Uani d . 1 . .
H H21 -0.1532 0.3726 0.3669 0.086 Uiso calc R 1 . .
C C22 0.3466(8) 0.4540(8) 0.2825(5) 0.028(2) Uani d . 1 . .
C C23 0.4680(8) 0.5553(8) 0.2778(5) 0.035(2) Uani d . 1 . .
C C24 0.5759(9) 0.5837(11) 0.3321(6) 0.060(3) Uani d . 1 . .
H H24 0.5733 0.5376 0.3697 0.073 Uiso calc R 1 . .
C C25 0.6887(10) 0.6805(12) 0.3313(7) 0.075(3) Uani d . 1 . .
H H25 0.7604 0.7021 0.3706 0.091 Uiso calc R 1 . .
C C26 0.7002(11) 0.7455(12) 0.2764(8) 0.078(4) Uani d . 1 . .
H H26 0.7796 0.8080 0.2755 0.093 Uiso calc R 1 . .
C C27 0.5919(13) 0.7169(12) 0.2219(8) 0.090(4) Uani d . 1 . .
H H27 0.5964 0.7615 0.1834 0.108 Uiso calc R 1 . .
C C28 0.4764(10) 0.6236(11) 0.2228(6) 0.064(3) Uani d . 1 . .
H H28 0.4027 0.6064 0.1856 0.077 Uiso calc R 1 . .
C C29 0.0926(8) 0.0672(9) 0.3427(5) 0.034(2) Uani d . 1 . .
C C30 0.0563(8) 0.1458(8) 0.4058(4) 0.031(2) Uani d . 1 . .
C C31 0.1238(9) 0.2727(9) 0.4328(5) 0.043(2) Uani d . 1 . .
H H31 0.1956 0.3129 0.4112 0.052 Uiso calc R 1 . .
C C32 0.0865(10) 0.3404(11) 0.4910(6) 0.060(3) Uani d . 1 . .
H H32 0.1310 0.4268 0.5074 0.072 Uiso calc R 1 . .
C C33 -0.0139(11) 0.2833(13) 0.5246(6) 0.069(3) Uani d . 1 . .
H H33 -0.0357 0.3295 0.5656 0.082 Uiso calc R 1 . .
C C34 -0.0833(14) 0.1591(14) 0.4992(7) 0.090(4) Uani d . 1 . .
H H34 -0.1546 0.1204 0.5217 0.108 Uiso calc R 1 . .
C C35 -0.0472(10) 0.0886(10) 0.4387(6) 0.063(3) Uani d . 1 . .
H H35 -0.0943 0.0029 0.4212 0.076 Uiso calc R 1 . .
C C36 0.2001(9) 0.0699(8) 0.1802(5) 0.036(2) Uani d . 1 . .
C C37 0.2514(9) 0.0059(8) 0.1209(5) 0.040(2) Uani d . 1 . .
C C38 0.3468(10) -0.0487(10) 0.1344(6) 0.060(3) Uani d . 1 . .
H H38 0.3815 -0.0460 0.1842 0.072 Uiso calc R 1 . .
C C39 0.3899(14) -0.1055(13) 0.0763(9) 0.097(4) Uani d . 1 . .
H H39 0.4526 -0.1435 0.0861 0.116 Uiso calc R 1 . .
C C40 0.342(2) -0.1079(14) 0.0027(10) 0.109(5) Uani d . 1 . .
H H40 0.3763 -0.1423 -0.0373 0.131 Uiso calc R 1 . .
C C41 0.2433(19) -0.0595(15) -0.0117(7) 0.103(5) Uani d . 1 . .
H H41 0.2061 -0.0657 -0.0617 0.123 Uiso calc R 1 . .
C C42 0.2011(12) -0.0039(10) 0.0458(6) 0.065(3) Uani d . 1 . .
H H42 0.1351 0.0300 0.0352 0.079 Uiso calc R 1 . .
C C43 0.410(3) 0.596(3) 0.962(2) 0.211(14) Uani d . 1 . .
H H43 0.3533 0.5326 0.9804 0.253 Uiso calc R 1 . .
C C44 0.486(3) 0.704(2) 0.8626(15) 0.210(11) Uani d . 1 . .
H H44A 0.4908 0.7890 0.8813 0.315 Uiso calc R 1 . .
H H44B 0.4685 0.6839 0.8079 0.315 Uiso calc R 1 . .
H H44C 0.5690 0.6944 0.8802 0.315 Uiso calc R 1 . .
C C45 0.252(3) 0.556(2) 0.8505(16) 0.214(12) Uani d . 1 . .
H H45A 0.2029 0.4992 0.8783 0.321 Uiso calc R 1 . .
H H45B 0.2558 0.5102 0.8015 0.321 Uiso calc R 1 . .
H H45C 0.2096 0.6168 0.8438 0.321 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
C1 N1 N2 . . 118.9(7) ?
C1 N1 H1 . . 120.5 ?
N2 N1 H1 . . 120.5 ?
C8 N2 N1 . . 120.5(7) ?
C8 N2 H2 . . 119.7 ?
N1 N2 H2 . . 119.7 ?
C15 N3 N4 . . 119.7(6) ?
C15 N3 H3 . . 120.1 ?
N4 N3 H3 . . 120.1 ?
C22 N4 N3 . . 120.8(7) ?
C22 N4 H4 . . 119.6 ?
N3 N4 H4 . . 119.6 ?
C29 N5 N6 . . 119.9(7) ?
C29 N5 H5 . . 120.1 ?
N6 N5 H5 . . 120.1 ?
C36 N6 N5 . . 119.5(7) ?
C36 N6 H6 . . 120.2 ?
N5 N6 H6 . . 120.2 ?
C43 N7 C45 . . 118(3) ?
C43 N7 C44 . . 118(3) ?
C45 N7 C44 . . 125(3) ?
O1 C1 N1 . . 121.5(8) ?
O1 C1 C2 . . 121.5(8) ?
N1 C1 C2 . . 117.0(8) ?
C7 C2 C3 . . 118.9(8) ?
C7 C2 C1 . . 124.6(9) ?
C3 C2 C1 . . 116.4(9) ?
C4 C3 C2 . . 121.2(11) ?
C4 C3 H3A . . 119.4 ?
C2 C3 H3A . . 119.4 ?
C3 C4 C5 . . 121.2(11) ?
C3 C4 H4A . . 119.4 ?
C5 C4 H4A . . 119.4 ?
C4 C5 C6 . . 119.9(11) ?
C4 C5 H5A . . 120.0 ?
C6 C5 H5A . . 120.0 ?
C5 C6 C7 . . 118.9(11) ?
C5 C6 H6A . . 120.5 ?
C7 C6 H6A . . 120.5 ?
C2 C7 C6 . . 119.7(10) ?
C2 C7 H7 . . 120.2 ?
C6 C7 H7 . . 120.2 ?
O2 C8 N2 . . 121.4(7) ?
O2 C8 C9 . . 122.3(8) ?
N2 C8 C9 . . 116.3(8) ?
C14 C9 C10 . . 120.1(8) ?
C14 C9 C8 . . 117.3(9) ?
C10 C9 C8 . . 122.6(8) ?
C9 C10 C11 . . 120.1(8) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 119.8(10) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C13 C12 C11 . . 119.0(9) ?
C13 C12 H12 . . 120.5 ?
C11 C12 H12 . . 120.5 ?
C12 C13 C14 . . 122.2(10) ?
C12 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
C9 C14 C13 . . 118.8(10) ?
C9 C14 H14 . . 120.6 ?
C13 C14 H14 . . 120.6 ?
O3 C15 N3 . . 123.3(7) ?
O3 C15 C16 . . 120.3(8) ?
N3 C15 C16 . . 116.4(8) ?
C17 C16 C21 . . 117.0(9) ?
C17 C16 C15 . . 124.9(8) ?
C21 C16 C15 . . 118.0(8) ?
C16 C17 C18 . . 122.8(11) ?
C16 C17 H17 . . 118.6 ?
C18 C17 H17 . . 118.6 ?
C19 C18 C17 . . 120.7(12) ?
C19 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C18 C19 C20 . . 119.9(11) ?
C18 C19 H19 . . 120.1 ?
C20 C19 H19 . . 120.1 ?
C19 C20 C21 . . 118.8(12) ?
C19 C20 H20 . . 120.6 ?
C21 C20 H20 . . 120.6 ?
C16 C21 C20 . . 120.7(11) ?
C16 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
O4 C22 N4 . . 121.0(7) ?
O4 C22 C23 . . 122.2(7) ?
N4 C22 C23 . . 116.8(8) ?
C24 C23 C28 . . 118.5(9) ?
C24 C23 C22 . . 117.9(8) ?
C28 C23 C22 . . 123.6(8) ?
C23 C24 C25 . . 119.5(10) ?
C23 C24 H24 . . 120.2 ?
C25 C24 H24 . . 120.2 ?
C26 C25 C24 . . 122.7(11) ?
C26 C25 H25 . . 118.6 ?
C24 C25 H25 . . 118.6 ?
C25 C26 C27 . . 117.6(11) ?
C25 C26 H26 . . 121.2 ?
C27 C26 H26 . . 121.2 ?
C26 C27 C28 . . 120.9(12) ?
C26 C27 H27 . . 119.6 ?
C28 C27 H27 . . 119.6 ?
C23 C28 C27 . . 120.7(10) ?
C23 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
O5 C29 N5 . . 122.2(7) ?
O5 C29 C30 . . 120.9(8) ?
N5 C29 C30 . . 116.9(8) ?
C35 C30 C31 . . 118.7(8) ?
C35 C30 C29 . . 118.3(8) ?
C31 C30 C29 . . 123.0(8) ?
C32 C31 C30 . . 120.7(9) ?
C32 C31 H31 . . 119.6 ?
C30 C31 H31 . . 119.6 ?
C33 C32 C31 . . 120.5(10) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C32 C33 C34 . . 120.4(10) ?
C32 C33 H33 . . 119.8 ?
C34 C33 H33 . . 119.8 ?
C33 C34 C35 . . 119.6(10) ?
C33 C34 H34 . . 120.2 ?
C35 C34 H34 . . 120.2 ?
C30 C35 C34 . . 120.0(10) ?
C30 C35 H35 . . 120.0 ?
C34 C35 H35 . . 120.0 ?
O6 C36 N6 . . 120.5(8) ?
O6 C36 C37 . . 121.5(8) ?
N6 C36 C37 . . 118.0(9) ?
C42 C37 C38 . . 117.1(9) ?
C42 C37 C36 . . 118.7(9) ?
C38 C37 C36 . . 124.2(9) ?
C39 C38 C37 . . 120.6(11) ?
C39 C38 H38 . . 119.7 ?
C37 C38 H38 . . 119.7 ?
C38 C39 C40 . . 120.4(13) ?
C38 C39 H39 . . 119.8 ?
C40 C39 H39 . . 119.8 ?
C41 C40 C39 . . 119.7(13) ?
C41 C40 H40 . . 120.2 ?
C39 C40 H40 . . 120.2 ?
C42 C41 C40 . . 119.5(13) ?
C42 C41 H41 . . 120.3 ?
C40 C41 H41 . . 120.3 ?
C41 C42 C37 . . 122.6(12) ?
C41 C42 H42 . . 118.7 ?
C37 C42 H42 . . 118.7 ?
N7 C43 O7 . . 113(4) ?
N7 C43 H43 . . 123.4 ?
O7 C43 H43 . . 123.4 ?
N7 C44 H44A . . 109.5 ?
N7 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
N7 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
N7 C45 H45A . . 109.5 ?
N7 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
N7 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
N1 C1 . 1.344(10) ?
N1 N2 . 1.385(9) ?
N1 H1 . 0.860 ?
N2 C8 . 1.342(10) ?
N2 H2 . 0.860 ?
N3 C15 . 1.313(10) ?
N3 N4 . 1.385(9) ?
N3 H3 . 0.860 ?
N4 C22 . 1.353(10) ?
N4 H4 . 0.860 ?
N5 C29 . 1.333(10) ?
N5 N6 . 1.372(9) ?
N5 H5 . 0.860 ?
N6 C36 . 1.352(10) ?
N6 H6 . 0.860 ?
N7 C43 . 1.38(3) ?
N7 C45 . 1.39(3) ?
N7 C44 . 1.45(3) ?
O1 C1 . 1.226(10) ?
O2 C8 . 1.215(9) ?
O3 C15 . 1.219(10) ?
O4 C22 . 1.229(9) ?
O5 C29 . 1.247(10) ?
O6 C36 . 1.227(10) ?
O7 C43 . 1.45(3) ?
C1 C2 . 1.480(12) ?
C2 C7 . 1.356(13) ?
C2 C3 . 1.372(13) ?
C3 C4 . 1.337(14) ?
C3 H3A . 0.930 ?
C4 C5 . 1.345(16) ?
C4 H4A . 0.930 ?
C5 C6 . 1.368(16) ?
C5 H5A . 0.930 ?
C6 C7 . 1.412(15) ?
C6 H6A . 0.930 ?
C7 H7 . 0.930 ?
C8 C9 . 1.497(12) ?
C9 C14 . 1.351(12) ?
C9 C10 . 1.380(12) ?
C10 C11 . 1.386(12) ?
C10 H10 . 0.930 ?
C11 C12 . 1.369(14) ?
C11 H11 . 0.930 ?
C12 C13 . 1.347(15) ?
C12 H12 . 0.930 ?
C13 C14 . 1.389(14) ?
C13 H13 . 0.930 ?
C14 H14 . 0.930 ?
C15 C16 . 1.488(12) ?
C16 C17 . 1.335(13) ?
C16 C21 . 1.354(12) ?
C17 C18 . 1.369(14) ?
C17 H17 . 0.930 ?
C18 C19 . 1.298(16) ?
C18 H18 . 0.930 ?
C19 C20 . 1.366(17) ?
C19 H19 . 0.930 ?
C20 C21 . 1.405(15) ?
C20 H20 . 0.930 ?
C21 H21 . 0.930 ?
C22 C23 . 1.472(12) ?
C23 C24 . 1.352(12) ?
C23 C28 . 1.363(12) ?
C24 C25 . 1.366(14) ?
C24 H24 . 0.930 ?
C25 C26 . 1.337(16) ?
C25 H25 . 0.930 ?
C26 C27 . 1.357(15) ?
C26 H26 . 0.930 ?
C27 C28 . 1.365(15) ?
C27 H27 . 0.930 ?
C28 H28 . 0.930 ?
C29 C30 . 1.492(11) ?
C30 C35 . 1.357(12) ?
C30 C31 . 1.375(11) ?
C31 C32 . 1.369(13) ?
C31 H31 . 0.930 ?
C32 C33 . 1.341(14) ?
C32 H32 . 0.930 ?
C33 C34 . 1.350(16) ?
C33 H33 . 0.930 ?
C34 C35 . 1.408(15) ?
C34 H34 . 0.930 ?
C35 H35 . 0.930 ?
C36 C37 . 1.450(12) ?
C37 C42 . 1.381(13) ?
C37 C38 . 1.383(13) ?
C38 C39 . 1.340(15) ?
C38 H38 . 0.930 ?
C39 C40 . 1.369(19) ?
C39 H39 . 0.930 ?
C40 C41 . 1.37(2) ?
C40 H40 . 0.930 ?
C41 C42 . 1.321(18) ?
C41 H41 . 0.930 ?
C42 H42 . 0.930 ?
C43 H43 . 0.930 ?
C44 H44A . 0.960 ?
C44 H44B . 0.960 ?
C44 H44C . 0.960 ?
C45 H45A . 0.960 ?
C45 H45B . 0.960 ?
C45 H45C . 0.960 ?
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
N1 H1 O5 1_565 0.86 2.04 2.846(9) 155.9
N6 H6 O2 1_545 0.86 2.01 2.826(9) 157.4
N2 H2 O3 . 0.86 2.00 2.800(9) 155.1
N3 H3 O6 . 0.86 1.96 2.778(10) 157.5
N4 H4 O1 . 0.86 1.92 2.743(9) 159.6
N5 H5 O4 . 0.86 1.97 2.774(9) 155.2
