#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/03/7050304.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_7050304
loop_
_publ_author_name
'Boldog, Ishtvan'
'Rusanov, Eduard B.'
'Sieler, Joachim'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 Cooperative association of pyrazoles and phenols: A versatile binary
 systemElectronic supplementary information (ESI) available: Details
 for crystal structure determination and refinement and geometry of
 hydrogen bonding in structures. See
 http://www.rsc.org/suppdata/nj/b3/b317104c/
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              756
_journal_paper_doi               10.1039/b317104c
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C16 H20 N4 O2'
_chemical_formula_weight         300.36
_chemical_name_systematic
;
3,3',5,5'-tetramethyl-4,4'-bipyrazole 1:1 adduct with hydroquinone
;
_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
_cell_angle_alpha                98.782(2)
_cell_angle_beta                 94.460(2)
_cell_angle_gamma                103.055(2)
_cell_formula_units_Z            4
_cell_length_a                   7.3717(7)
_cell_length_b                   14.1921(14)
_cell_length_c                   16.4357(16)
_cell_measurement_temperature    223(2)
_cell_volume                     1644.1(3)
_computing_data_reduction        'Brucker Saint'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9068
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       Shelxl-92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0896P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                3748
_reflns_number_total             6141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317104c.txt
_cod_data_source_block           c1010
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050304
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4579(2) 0.29516(13) 0.04291(11) 0.0520(5) Uani 1 d . . .
O2 O 1.1126(2) 0.20012(13) -0.04398(11) 0.0533(5) Uani 1 d . . .
O3 O -0.1768(2) 0.80548(11) 0.44027(11) 0.0486(4) Uani 1 d . . .
O4 O 0.3596(2) 0.29907(10) 0.45999(11) 0.0553(5) Uani 1 d . . .
N1 N -0.0616(3) 0.67431(13) 0.32265(12) 0.0409(5) Uani 1 d . . .
N2 N -0.1318(2) 0.66554(12) 0.24233(12) 0.0397(5) Uani 1 d . . .
N3 N 0.3410(2) 0.39708(13) 0.18546(12) 0.0392(5) Uani 1 d . . .
N4 N 0.2409(2) 0.33711(13) 0.23165(11) 0.0387(4) Uani 1 d . . .
N5 N 0.4619(2) 0.18754(12) 0.33707(11) 0.0378(4) Uani 1 d . . .
N6 N 0.4034(2) 0.17665(13) 0.25537(12) 0.0376(5) Uani 1 d . . .
N7 N 0.8383(2) -0.10765(13) 0.19198(11) 0.0391(5) Uani 1 d . . .
N8 N 0.7193(2) -0.16280(13) 0.23495(11) 0.0361(4) Uani 1 d . . .
C1 C 0.0426(3) 0.60993(15) 0.33431(14) 0.0368(5) Uani 1 d . . .
C2 C 0.0429(3) 0.55532(14) 0.25698(13) 0.0322(5) Uani 1 d . . .
C3 C -0.0678(3) 0.59292(14) 0.20158(14) 0.0355(5) Uani 1 d . . .
C4 C -0.1163(3) 0.56191(17) 0.11021(14) 0.0495(6) Uani 1 d . . .
H4A H -0.1854 0.6054 0.0890 0.074 Uiso 1 calc R . .
H4B H -0.1929 0.4951 0.0982 0.074 Uiso 1 calc R . .
H4C H -0.0022 0.5651 0.0840 0.074 Uiso 1 calc R . .
C5 C 0.1333(4) 0.60695(19) 0.41750(15) 0.0583(7) Uani 1 d . . .
H5A H 0.2026 0.5562 0.4128 0.087 Uiso 1 calc R . .
H5B H 0.0380 0.5926 0.4543 0.087 Uiso 1 calc R . .
H5C H 0.2185 0.6701 0.4397 0.087 Uiso 1 calc R . .
C6 C 0.2852(3) 0.48144(14) 0.18604(13) 0.0358(5) Uani 1 d . . .
C7 C 0.1437(3) 0.47786(14) 0.23645(13) 0.0318(5) Uani 1 d . . .
C8 C 0.1217(3) 0.38674(14) 0.26395(12) 0.0337(5) Uani 1 d . . .
C9 C -0.0144(4) 0.34359(17) 0.31842(15) 0.0534(7) Uani 1 d . . .
H9A H -0.0483 0.2726 0.3025 0.080 Uiso 1 calc R . .
H9B H -0.1259 0.3686 0.3126 0.080 Uiso 1 calc R . .
H9C H 0.0422 0.3614 0.3756 0.080 Uiso 1 calc R . .
C10 C 0.3743(3) 0.55834(18) 0.13940(18) 0.0573(7) Uani 1 d . . .
H10A H 0.3279 0.6167 0.1540 0.086 Uiso 1 calc R . .
H10B H 0.3437 0.5339 0.0804 0.086 Uiso 1 calc R . .
H10C H 0.5092 0.5745 0.1535 0.086 Uiso 1 calc R . .
C11 C 0.5498(3) 0.11583(15) 0.34400(13) 0.0357(5) Uani 1 d . . .
C12 C 0.5472(3) 0.05920(13) 0.26557(13) 0.0314(5) Uani 1 d . . .
C13 C 0.4516(3) 0.10048(14) 0.21041(13) 0.0329(5) Uani 1 d . . .
C14 C 0.4032(3) 0.07367(17) 0.11886(14) 0.0467(6) Uani 1 d . . .
H14A H 0.3356 0.0052 0.1044 0.070 Uiso 1 calc R . .
H14B H 0.5173 0.0836 0.0923 0.070 Uiso 1 calc R . .
H14C H 0.3252 0.1147 0.1003 0.070 Uiso 1 calc R . .
C15 C 0.6346(4) 0.10539(18) 0.42638(15) 0.0559(7) Uani 1 d . . .
H15A H 0.6980 0.0523 0.4195 0.084 Uiso 1 calc R . .
H15B H 0.5368 0.0909 0.4620 0.084 Uiso 1 calc R . .
H15C H 0.7242 0.1662 0.4513 0.084 Uiso 1 calc R . .
C16 C 0.7886(3) -0.02234(14) 0.19807(13) 0.0362(5) Uani 1 d . . .
C17 C 0.6383(3) -0.02289(14) 0.24521(12) 0.0313(5) Uani 1 d . . .
C18 C 0.5977(3) -0.11486(14) 0.26806(12) 0.0328(5) Uani 1 d . . .
C19 C 0.4498(3) -0.16052(17) 0.31655(15) 0.0503(6) Uani 1 d . . .
H19A H 0.4029 -0.2296 0.2930 0.075 Uiso 1 calc R . .
H19B H 0.3477 -0.1278 0.3145 0.075 Uiso 1 calc R . .
H19C H 0.5024 -0.1539 0.3737 0.075 Uiso 1 calc R . .
C20 C 0.8904(4) 0.05843(18) 0.15778(19) 0.0639(8) Uani 1 d . . .
H20A H 0.8590 0.1194 0.1797 0.096 Uiso 1 calc R . .
H20B H 0.8539 0.0424 0.0984 0.096 Uiso 1 calc R . .
H20C H 1.0245 0.0658 0.1691 0.096 Uiso 1 calc R . .
C21 C 0.6160(3) 0.26748(15) 0.01829(13) 0.0359(5) Uani 1 d . . .
C22 C 0.7731(3) 0.29222(15) 0.07510(14) 0.0408(5) Uani 1 d . . .
H22A H 0.7692 0.3253 0.1288 0.049 Uiso 1 calc R . .
C23 C 0.9374(3) 0.26865(16) 0.05354(14) 0.0424(6) Uani 1 d . . .
H23A H 1.0442 0.2853 0.0929 0.051 Uiso 1 calc R . .
C24 C 0.9452(3) 0.22077(15) -0.02557(13) 0.0356(5) Uani 1 d . . .
C25 C 0.7863(3) 0.19552(15) -0.08211(13) 0.0398(5) Uani 1 d . . .
H25A H 0.7898 0.1624 -0.1358 0.048 Uiso 1 calc R . .
C26 C 0.6217(3) 0.21857(15) -0.06030(14) 0.0398(5) Uani 1 d . . .
H26A H 0.5139 0.2009 -0.0991 0.048 Uiso 1 calc R . .
C27 C -0.1047(3) 0.94564(14) 0.55126(13) 0.0342(5) Uani 1 d . . .
H27A H -0.1760 0.9089 0.5858 0.041 Uiso 1 calc R . .
C28 C -0.0894(3) 0.90264(14) 0.47150(13) 0.0331(5) Uani 1 d . . .
C29 C 0.0141(3) 0.95660(14) 0.42005(13) 0.0353(5) Uani 1 d . . .
H29A H 0.0230 0.9270 0.3658 0.042 Uiso 1 calc R . .
C30 C 0.4044(3) 0.44876(15) 0.55456(13) 0.0397(5) Uani 1 d . . .
H30A H 0.3387 0.4138 0.5917 0.048 Uiso 1 calc R . .
C31 C 0.4307(3) 0.39946(14) 0.47869(13) 0.0340(5) Uani 1 d . . .
C32 C 0.5255(3) 0.45054(14) 0.42401(13) 0.0360(5) Uani 1 d . . .
H32A H 0.5427 0.4172 0.3723 0.043 Uiso 1 calc R . .
H1 H -0.087(4) 0.7223(19) 0.3606(17) 0.077(9) Uiso 1 d . . .
H2 H 0.424(3) 0.3712(17) 0.1443(15) 0.063(7) Uiso 1 d . . .
H3 H 0.340(4) 0.2167(18) 0.2406(16) 0.069(8) Uiso 1 d . . .
H4 H 0.733(3) -0.2248(18) 0.2370(15) 0.061(7) Uiso 1 d . . .
H5 H 0.360(4) 0.2633(19) 0.0105(17) 0.076(10) Uiso 1 d . . .
H6 H 1.104(5) 0.163(2) -0.110(2) 0.135(13) Uiso 1 d . . .
H7 H -0.240(4) 0.772(2) 0.4821(19) 0.104(12) Uiso 1 d . . .
H8 H 0.392(4) 0.266(2) 0.407(2) 0.100(10) Uiso 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'
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
_geom_angle_publ_flag
C21 O1 H5 111.3(19) . . ?
C24 O2 H6 112.0(18) . . ?
C28 O3 H7 112.2(16) . . ?
C31 O4 H8 115.5(17) . . ?
C1 N1 N2 113.11(18) . . ?
C1 N1 H1 128.8(17) . . ?
N2 N1 H1 118.1(17) . . ?
C3 N2 N1 104.73(16) . . ?
C6 N3 N4 112.44(17) . . ?
C6 N3 H2 125.0(13) . . ?
N4 N3 H2 120.8(13) . . ?
C8 N4 N3 105.00(16) . . ?
C11 N5 N6 105.60(17) . . ?
C13 N6 N5 112.13(17) . . ?
C13 N6 H3 130.7(17) . . ?
N5 N6 H3 117.2(17) . . ?
C16 N7 N8 105.15(17) . . ?
C18 N8 N7 112.39(17) . . ?
C18 N8 H4 130.6(15) . . ?
N7 N8 H4 117.0(15) . . ?
N1 C1 C2 106.29(19) . . ?
N1 C1 C5 122.0(2) . . ?
C2 C1 C5 131.67(19) . . ?
C1 C2 C3 105.20(17) . . ?
C1 C2 C7 127.21(18) . . ?
C3 C2 C7 127.54(18) . . ?
N2 C3 C2 110.67(19) . . ?
N2 C3 C4 120.41(18) . . ?
C2 C3 C4 128.92(18) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 106.53(19) . . ?
N3 C6 C10 122.02(19) . . ?
C7 C6 C10 131.45(18) . . ?
C6 C7 C8 105.38(17) . . ?
C6 C7 C2 125.82(18) . . ?
C8 C7 C2 128.79(19) . . ?
N4 C8 C7 110.62(19) . . ?
N4 C8 C9 120.84(19) . . ?
C7 C8 C9 128.50(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 110.23(18) . . ?
N5 C11 C15 120.60(19) . . ?
C12 C11 C15 129.16(18) . . ?
C13 C12 C11 105.42(16) . . ?
C13 C12 C17 126.94(19) . . ?
C11 C12 C17 127.52(18) . . ?
N6 C13 C12 106.62(18) . . ?
N6 C13 C14 122.27(18) . . ?
C12 C13 C14 131.11(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 C17 110.82(18) . . ?
N7 C16 C20 120.64(19) . . ?
C17 C16 C20 128.54(18) . . ?
C18 C17 C16 105.25(17) . . ?
C18 C17 C12 128.79(18) . . ?
C16 C17 C12 125.95(18) . . ?
N8 C18 C17 106.39(18) . . ?
N8 C18 C19 122.69(18) . . ?
C17 C18 C19 130.89(18) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.83(19) . . ?
C22 C21 O1 117.45(19) . . ?
C26 C21 O1 122.71(19) . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
O2 C24 C25 122.96(19) . . ?
O2 C24 C23 117.96(19) . . ?
C25 C24 C23 119.09(19) . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 120.0(2) . . ?
C21 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C29 119.56(19) . 2_576 ?
C28 C27 H27A 120.2 . . ?
C29 C27 H27A 120.2 2_576 . ?
O3 C28 C27 121.63(19) . . ?
O3 C28 C29 117.85(19) . . ?
C27 C28 C29 120.52(18) . . ?
C28 C29 C27 119.92(19) . 2_576 ?
C28 C29 H29A 120.0 . . ?
C27 C29 H29A 120.0 2_576 . ?
C31 C30 C32 120.3(2) . 2_666 ?
C31 C30 H30A 119.9 . . ?
C32 C30 H30A 119.9 2_666 . ?
C32 C31 O4 121.61(19) . . ?
C32 C31 C30 120.00(18) . . ?
O4 C31 C30 118.39(19) . . ?
C31 C32 C30 119.74(19) . 2_666 ?
C31 C32 H32A 120.1 . . ?
C30 C32 H32A 120.1 2_666 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.382(2) . ?
O1 H5 0.85(3) . ?
O2 C24 1.376(2) . ?
O2 H6 1.12(4) . ?
O3 C28 1.382(2) . ?
O3 H7 0.98(3) . ?
O4 C31 1.379(2) . ?
O4 H8 1.00(3) . ?
N1 C1 1.345(3) . ?
N1 N2 1.357(3) . ?
N1 H1 0.91(3) . ?
N2 C3 1.338(2) . ?
N3 C6 1.350(2) . ?
N3 N4 1.359(2) . ?
N3 H2 1.03(2) . ?
N4 C8 1.337(2) . ?
N5 C11 1.338(2) . ?
N5 N6 1.353(2) . ?
N6 C13 1.346(2) . ?
N6 H3 0.86(3) . ?
N7 C16 1.334(2) . ?
N7 N8 1.355(2) . ?
N8 C18 1.342(2) . ?
N8 H4 0.91(2) . ?
C1 C2 1.384(3) . ?
C1 C5 1.485(3) . ?
C2 C3 1.417(3) . ?
C2 C7 1.473(2) . ?
C3 C4 1.490(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.378(3) . ?
C6 C10 1.490(3) . ?
C7 C8 1.414(3) . ?
C8 C9 1.488(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.407(3) . ?
C11 C15 1.489(3) . ?
C12 C13 1.383(3) . ?
C12 C17 1.480(2) . ?
C13 C14 1.489(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.400(3) . ?
C16 C20 1.495(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.489(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.373(3) . ?
C21 C26 1.378(3) . ?
C22 C23 1.385(3) . ?
C22 H22A 0.9400 . ?
C23 C24 1.384(3) . ?
C23 H23A 0.9400 . ?
C24 C25 1.379(3) . ?
C25 C26 1.386(3) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 C28 1.383(3) . ?
C27 C29 1.388(3) 2_576 ?
C27 H27A 0.9400 . ?
C28 C29 1.385(3) . ?
C29 C27 1.388(3) 2_576 ?
C29 H29A 0.9400 . ?
C30 C31 1.384(3) . ?
C30 C32 1.385(3) 2_666 ?
C30 H30A 0.9400 . ?
C31 C32 1.374(3) . ?
C32 C30 1.385(3) 2_666 ?
C32 H32A 0.9400 . ?
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 O3 0.91(3) 1.89(3) 2.792(2) 170(2) .
N3 H2 O1 1.03(2) 1.91(2) 2.858(2) 152(2) .
N6 H3 N4 0.86(3) 2.02(3) 2.864(2) 164(2) .
N8 H4 N2 0.91(2) 2.04(2) 2.904(2) 158(2) 1_645
O1 H5 O2 0.85(3) 1.92(3) 2.763(3) 168(3) 1_455
O2 H6 N7 1.12(4) 1.59(4) 2.674(2) 160(3) 2_755
O2 H6 N8 1.12(4) 2.52(4) 3.473(2) 143(2) 2_755
O3 H7 O4 0.98(3) 1.65(3) 2.624(2) 171(3) 2_566
O4 H8 N5 1.00(3) 1.67(3) 2.638(2) 162(3) .
O4 H8 N6 1.00(3) 2.63(3) 3.615(3) 168(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652840
