#------------------------------------------------------------------------------
#$Date: 2020-10-02 17:43:13 +0300 (Fri, 02 Oct 2020) $
#$Revision: 256941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/16/1501644.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_1501644
loop_
_publ_author_name
'Adam Duong'
'Marc-André Dubois'
'Thierry Maris'
'Valérie Métivaud'
'Ji-Hyun Yi'
'Antonio Nanci'
'Alain Rochefort'
'Wuest,James D'
_publ_section_title
;
 Engineering Homologous Molecular Organization in 2D and 3D.
 Cocrystallization of Pyridyl-Substituted Diaminotriazines with
 Alkanecarboxylic Acids
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              12908
_journal_page_last               12919
_journal_paper_doi               10.1021/jp201119g
_journal_volume                  115
_journal_year                    2011
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C9 H18 O2, C8 H8 N6'
_chemical_formula_sum            'C17 H26 N6 O2'
_chemical_formula_weight         346.44
_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                92.130(11)
_cell_angle_beta                 106.824(12)
_cell_angle_gamma                95.885(12)
_cell_formula_units_Z            4
_cell_length_a                   10.3277(19)
_cell_length_b                   13.405(2)
_cell_length_c                   13.648(2)
_cell_measurement_reflns_used    1398
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.69
_cell_measurement_theta_min      3.32
_cell_volume                     1794.6(5)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_av_sigmaI/netI    0.1200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20766
_diffrn_reflns_theta_full        67.86
_diffrn_reflns_theta_max         67.86
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0870
_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)+(0.1183P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                3085
_reflns_number_total             6368
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            COD_jp201119g_si_003.cif
_cod_data_source_block           adam14
_cod_depositor_comments
;
 Updated values of the _geom_bond_atom_site_label_* data items to establish
 relationships between loop packets from different data loops.

 Antanas Vaitkus,
 2020-10-02

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(50 times).

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (60 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501644
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
N3 N 0.7801(3) 0.2774(2) 0.4835(3) 0.0455(8) Uani 1 1 d .
N2 N 0.6901(3) 0.4101(2) 0.5548(3) 0.0464(8) Uani 1 1 d .
N4 N 0.6403(3) 0.2404(2) 0.5930(2) 0.0439(8) Uani 1 1 d .
C24 C 0.6293(4) 0.3395(3) 0.5985(3) 0.0426(9) Uani 1 1 d .
N1 N 0.4505(4) 0.5105(3) 0.7251(3) 0.0555(9) Uani 1 1 d .
N6 N 0.7317(4) 0.1160(2) 0.5230(3) 0.0507(9) Uani 1 1 d .
H6A H 0.6936 0.0714 0.5550 0.061 Uiso 1 1 calc R
H6B H 0.7806 0.0967 0.4842 0.061 Uiso 1 1 calc R
C22 C 0.5436(4) 0.3740(3) 0.6605(3) 0.0411(9) Uani 1 1 d .
C21 C 0.4764(4) 0.3075(3) 0.7098(3) 0.0504(10) Uani 1 1 d .
H21 H 0.4852 0.2377 0.7053 0.061 Uiso 1 1 calc R
C26 C 0.7153(4) 0.2133(3) 0.5334(3) 0.0430(9) Uani 1 1 d .
C20 C 0.3973(4) 0.3431(3) 0.7650(3) 0.0553(11) Uani 1 1 d .
H20 H 0.3507 0.2983 0.7993 0.066 Uiso 1 1 calc R
C23 C 0.5254(4) 0.4748(3) 0.6704(3) 0.0506(10) Uani 1 1 d .
H23 H 0.5693 0.5212 0.6358 0.061 Uiso 1 1 calc R
C25 C 0.7661(4) 0.3755(3) 0.4996(3) 0.0441(9) Uani 1 1 d .
N5 N 0.8363(4) 0.4427(2) 0.4596(3) 0.0540(9) Uani 1 1 d .
H5A H 0.8318 0.5073 0.4699 0.065 Uiso 1 1 calc R
H5B H 0.8873 0.4226 0.4228 0.065 Uiso 1 1 calc R
C19 C 0.3858(4) 0.4440(3) 0.7705(3) 0.0534(11) Uani 1 1 d .
H19 H 0.3295 0.4676 0.8082 0.064 Uiso 1 1 calc R
N9 N 0.5221(3) 0.1099(2) 0.2746(2) 0.0447(8) Uani 1 1 d .
N10 N 0.3902(3) 0.0737(2) 0.3889(2) 0.0448(8) Uani 1 1 d .
N8 N 0.4308(3) 0.2420(2) 0.3456(2) 0.0458(8) Uani 1 1 d .
N7 N 0.1770(3) 0.3377(2) 0.5070(3) 0.0504(9) Uani 1 1 d .
C30 C 0.2878(4) 0.2058(3) 0.4541(3) 0.0434(9) Uani 1 1 d .
C29 C 0.2296(4) 0.1388(3) 0.5095(3) 0.0522(11) Uani 1 1 d .
H29 H 0.2475 0.0706 0.5105 0.063 Uiso 1 1 calc R
C32 C 0.3751(4) 0.1716(3) 0.3927(3) 0.0431(9) Uani 1 1 d .
N12 N 0.4850(4) -0.0500(2) 0.3210(3) 0.0527(9) Uani 1 1 d .
H12A H 0.4494 -0.0945 0.3545 0.063 Uiso 1 1 calc R
H12B H 0.5339 -0.0689 0.2820 0.063 Uiso 1 1 calc R
C34 C 0.5043(4) 0.2075(3) 0.2879(3) 0.0434(9) Uani 1 1 d .
C33 C 0.4650(4) 0.0458(3) 0.3292(3) 0.0448(9) Uani 1 1 d .
N11 N 0.5634(3) 0.2744(2) 0.2394(3) 0.0511(9) Uani 1 1 d .
H11A H 0.5534 0.3385 0.2460 0.061 Uiso 1 1 calc R
H11B H 0.6123 0.2545 0.2009 0.061 Uiso 1 1 calc R
C31 C 0.2591(4) 0.3047(3) 0.4573(3) 0.0461(10) Uani 1 1 d .
H31 H 0.3008 0.3515 0.4218 0.055 Uiso 1 1 calc R
C27 C 0.1216(4) 0.2712(3) 0.5579(3) 0.0503(11) Uani 1 1 d .
H27 H 0.0617 0.2933 0.5932 0.060 Uiso 1 1 calc R
C28 C 0.1464(4) 0.1721(3) 0.5624(3) 0.0533(11) Uani 1 1 d .
H28 H 0.1065 0.1279 0.6014 0.064 Uiso 1 1 calc R
O2 O 0.8809(3) 0.2188(2) 0.3270(2) 0.0552(8) Uani 1 1 d .
H2 H 0.8398 0.2287 0.3707 0.083 Uiso 1 1 calc .
O1 O 0.8702(3) 0.0622(2) 0.3777(2) 0.0595(8) Uani 1 1 d .
C8 C 0.9781(4) 0.0988(3) 0.2481(3) 0.0475(10) Uani 1 1 d .
H8A H 1.0641 0.1446 0.2636 0.057 Uiso 1 1 calc R
H8B H 0.9211 0.1116 0.1789 0.057 Uiso 1 1 calc R
C9 C 0.9053(4) 0.1232(3) 0.3246(3) 0.0481(10) Uani 1 1 d .
C4 C 1.1927(4) -0.1634(3) 0.0888(3) 0.0520(11) Uani 1 1 d .
H4A H 1.1425 -0.1420 0.0210 0.062 Uiso 1 1 calc R
H4B H 1.2828 -0.1224 0.1113 0.062 Uiso 1 1 calc R
C5 C 1.1152(4) -0.1415(3) 0.1646(3) 0.0510(10) Uani 1 1 d .
H5C H 1.1678 -0.1591 0.2334 0.061 Uiso 1 1 calc R
H5D H 1.0269 -0.1850 0.1443 0.061 Uiso 1 1 calc R
C7 C 1.0109(4) -0.0091(3) 0.2470(3) 0.0499(10) Uani 1 1 d .
H7A H 0.9247 -0.0549 0.2294 0.060 Uiso 1 1 calc R
H7B H 1.0657 -0.0225 0.3167 0.060 Uiso 1 1 calc R
C6 C 1.0885(4) -0.0325(3) 0.1713(3) 0.0507(10) Uani 1 1 d .
H6D H 1.0362 -0.0151 0.1024 0.061 Uiso 1 1 calc R
H6E H 1.1769 0.0108 0.1914 0.061 Uiso 1 1 calc R
C3 C 1.2141(4) -0.2729(3) 0.0766(3) 0.0525(11) Uani 1 1 d .
H3A H 1.1243 -0.3136 0.0487 0.063 Uiso 1 1 calc R
H3B H 1.2583 -0.2960 0.1451 0.063 Uiso 1 1 calc R
C2 C 1.3013(5) -0.2910(4) 0.0062(4) 0.0642(13) Uani 1 1 d .
H2A H 1.2564 -0.2685 -0.0624 0.077 Uiso 1 1 calc R
H2B H 1.3906 -0.2495 0.0337 0.077 Uiso 1 1 calc R
C1 C 1.3247(5) -0.3996(4) -0.0055(4) 0.0752(15) Uani 1 1 d .
H1A H 1.2378 -0.4402 -0.0402 0.113 Uiso 1 1 calc R
H1B H 1.3634 -0.4239 0.0625 0.113 Uiso 1 1 calc R
H1C H 1.3881 -0.4051 -0.0462 0.113 Uiso 1 1 calc R
O4 O 0.6335(3) 0.0510(2) 0.1272(2) 0.0567(8) Uani 1 1 d .
H4 H 0.6023 0.0625 0.1763 0.085 Uiso 1 1 calc .
O3 O 0.6094(3) -0.1071(2) 0.1711(2) 0.0665(9) Uani 1 1 d .
C15 C 0.7834(4) -0.2085(3) -0.0619(3) 0.0494(10) Uani 1 1 d .
H15A H 0.8748 -0.1694 -0.0423 0.059 Uiso 1 1 calc R
H15B H 0.7305 -0.1863 -0.1286 0.059 Uiso 1 1 calc R
C16 C 0.7131(4) -0.1846(3) 0.0184(3) 0.0512(11) Uani 1 1 d .
H16A H 0.6219 -0.2240 -0.0007 0.061 Uiso 1 1 calc R
H16B H 0.7665 -0.2057 0.0854 0.061 Uiso 1 1 calc R
C17 C 0.6974(5) -0.0740(3) 0.0295(3) 0.0518(11) Uani 1 1 d .
H17A H 0.7873 -0.0343 0.0403 0.062 Uiso 1 1 calc R
H17B H 0.6354 -0.0550 -0.0353 0.062 Uiso 1 1 calc R
C12 C 0.9012(5) -0.4490(3) -0.1631(3) 0.0530(11) Uani 1 1 d .
H12C H 0.9533 -0.4680 -0.0947 0.064 Uiso 1 1 calc R
H12D H 0.8133 -0.4929 -0.1847 0.064 Uiso 1 1 calc R
C18 C 0.6428(4) -0.0467(3) 0.1167(3) 0.0499(10) Uani 1 1 d .
C14 C 0.7992(5) -0.3193(3) -0.0757(3) 0.0544(11) Uani 1 1 d .
H14A H 0.8499 -0.3423 -0.0088 0.065 Uiso 1 1 calc R
H14B H 0.7078 -0.3585 -0.0977 0.065 Uiso 1 1 calc R
C11 C 0.9797(5) -0.4685(3) -0.2384(4) 0.0591(12) Uani 1 1 d .
H11D H 0.9253 -0.4533 -0.3076 0.071 Uiso 1 1 calc R
H11E H 1.0655 -0.4222 -0.2190 0.071 Uiso 1 1 calc R
C13 C 0.8731(5) -0.3406(3) -0.1536(3) 0.0547(11) Uani 1 1 d .
H13A H 0.9610 -0.2966 -0.1347 0.066 Uiso 1 1 calc R
H13B H 0.8182 -0.3226 -0.2215 0.066 Uiso 1 1 calc R
C10 C 1.0132(5) -0.5750(4) -0.2429(4) 0.0677(14) Uani 1 1 d .
H10A H 0.9287 -0.6213 -0.2643 0.102 Uiso 1 1 calc R
H10B H 1.0684 -0.5904 -0.1749 0.102 Uiso 1 1 calc R
H10C H 1.0645 -0.5825 -0.2924 0.102 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 '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_publ_flag
C25 N3 C26 114.5(3) y
C24 N2 C25 114.7(3) y
C26 N4 C24 114.3(3) y
N2 C24 N4 126.1(3) y
N2 C24 C22 116.8(3) y
N4 C24 C22 117.0(3) y
C23 N1 C19 117.2(4) y
C26 N6 H6A 120 ?
C26 N6 H6B 120 ?
H6A N6 H6B 120 ?
C21 C22 C23 116.9(3) y
C21 C22 C24 121.7(3) y
C23 C22 C24 121.3(4) y
C20 C21 C22 119.4(4) y
C20 C21 H21 120.3 ?
C22 C21 H21 120.3 ?
N4 C26 N6 118.6(4) y
N4 C26 N3 125.1(3) y
N6 C26 N3 116.3(3) y
C21 C20 C19 119.5(4) y
C21 C20 H20 120.3 ?
C19 C20 H20 120.3 ?
N1 C23 C22 124.2(4) y
N1 C23 H23 117.9 ?
C22 C23 H23 117.9 ?
N5 C25 N2 117.6(3) y
N5 C25 N3 117.3(3) y
N2 C25 N3 125.1(4) y
C25 N5 H5A 120 ?
C25 N5 H5B 120 ?
H5A N5 H5B 120 ?
N1 C19 C20 122.8(4) y
N1 C19 H19 118.6 ?
C20 C19 H19 118.6 ?
C34 N9 C33 115.1(3) y
C32 N10 C33 115.4(3) y
C32 N8 C34 114.7(3) y
C31 N7 C27 117.0(3) y
C31 C30 C29 117.3(3) y
C31 C30 C32 121.8(4) y
C29 C30 C32 120.9(4) y
C28 C29 C30 119.4(4) y
C28 C29 H29 120.3 ?
C30 C29 H29 120.3 ?
N8 C32 N10 125.8(3) y
N8 C32 C30 116.6(3) y
N10 C32 C30 117.6(3) y
C33 N12 H12A 120 ?
C33 N12 H12B 120 ?
H12A N12 H12B 120 ?
N11 C34 N8 117.5(3) y
N11 C34 N9 117.6(3) y
N8 C34 N9 124.9(4) y
N12 C33 N10 119.4(4) y
N12 C33 N9 116.6(3) y
N10 C33 N9 124.0(3) y
C34 N11 H11A 120 ?
C34 N11 H11B 120 ?
H11A N11 H11B 120 ?
N7 C31 C30 124.0(4) y
N7 C31 H31 118 ?
C30 C31 H31 118 ?
N7 C27 C28 123.8(3) y
N7 C27 H27 118.1 ?
C28 C27 H27 118.1 ?
C29 C28 C27 118.5(4) y
C29 C28 H28 120.7 ?
C27 C28 H28 120.7 ?
C9 O2 H2 109.5 ?
C9 C8 C7 113.7(3) y
C9 C8 H8A 108.8 ?
C7 C8 H8A 108.8 ?
C9 C8 H8B 108.8 ?
C7 C8 H8B 108.8 ?
H8A C8 H8B 107.7 ?
O1 C9 O2 123.3(4) y
O1 C9 C8 123.6(4) y
O2 C9 C8 113.0(4) y
C3 C4 C5 114.5(3) y
C3 C4 H4A 108.6 ?
C5 C4 H4A 108.6 ?
C3 C4 H4B 108.6 ?
C5 C4 H4B 108.6 ?
H4A C4 H4B 107.6 ?
C4 C5 C6 113.5(3) y
C4 C5 H5C 108.9 ?
C6 C5 H5C 108.9 ?
C4 C5 H5D 108.9 ?
C6 C5 H5D 108.9 ?
H5C C5 H5D 107.7 ?
C8 C7 C6 113.5(3) y
C8 C7 H7A 108.9 ?
C6 C7 H7A 108.9 ?
C8 C7 H7B 108.9 ?
C6 C7 H7B 108.9 ?
H7A C7 H7B 107.7 ?
C5 C6 C7 114.2(3) y
C5 C6 H6D 108.7 ?
C7 C6 H6D 108.7 ?
C5 C6 H6E 108.7 ?
C7 C6 H6E 108.7 ?
H6D C6 H6E 107.6 ?
C4 C3 C2 113.1(4) y
C4 C3 H3A 109 ?
C2 C3 H3A 109 ?
C4 C3 H3B 109 ?
C2 C3 H3B 109 ?
H3A C3 H3B 107.8 ?
C1 C2 C3 113.6(4) y
C1 C2 H2A 108.9 ?
C3 C2 H2A 108.9 ?
C1 C2 H2B 108.9 ?
C3 C2 H2B 108.9 ?
H2A C2 H2B 107.7 ?
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C18 O4 H4 109.5 ?
C16 C15 C14 114.1(3) y
C16 C15 H15A 108.7 ?
C14 C15 H15A 108.7 ?
C16 C15 H15B 108.7 ?
C14 C15 H15B 108.7 ?
H15A C15 H15B 107.6 ?
C17 C16 C15 112.9(3) y
C17 C16 H16A 109 ?
C15 C16 H16A 109 ?
C17 C16 H16B 109 ?
C15 C16 H16B 109 ?
H16A C16 H16B 107.8 ?
C18 C17 C16 113.8(4) y
C18 C17 H17A 108.8 ?
C16 C17 H17A 108.8 ?
C18 C17 H17B 108.8 ?
C16 C17 H17B 108.8 ?
H17A C17 H17B 107.7 ?
C11 C12 C13 114.1(4) y
C11 C12 H12C 108.7 ?
C13 C12 H12C 108.7 ?
C11 C12 H12D 108.7 ?
C13 C12 H12D 108.7 ?
H12C C12 H12D 107.6 ?
O3 C18 O4 123.2(3) y
O3 C18 C17 123.8(4) y
O4 C18 C17 113.0(4) y
C13 C14 C15 113.1(3) y
C13 C14 H14A 109 ?
C15 C14 H14A 109 ?
C13 C14 H14B 109 ?
C15 C14 H14B 109 ?
H14A C14 H14B 107.8 ?
C10 C11 C12 113.5(4) y
C10 C11 H11D 108.9 ?
C12 C11 H11D 108.9 ?
C10 C11 H11E 108.9 ?
C12 C11 H11E 108.9 ?
H11D C11 H11E 107.7 ?
C14 C13 C12 114.6(4) y
C14 C13 H13A 108.6 ?
C12 C13 H13A 108.6 ?
C14 C13 H13B 108.6 ?
C12 C13 H13B 108.6 ?
H13A C13 H13B 107.6 ?
C11 C10 H10A 109.5 ?
C11 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C11 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N3 C25 1.354(5) y
N3 C26 1.356(5) y
N2 C24 1.334(5) y
N2 C25 1.337(5) y
N4 C26 1.340(5) y
N4 C24 1.346(5) y
C24 C22 1.485(5) y
N1 C23 1.330(5) y
N1 C19 1.336(5) y
N6 C26 1.341(5) y
N6 H6A 0.88 ?
N6 H6B 0.88 ?
C22 C21 1.385(5) y
C22 C23 1.389(5) y
C21 C20 1.369(5) y
C21 H21 0.95 ?
C20 C19 1.370(6) y
C20 H20 0.95 ?
C23 H23 0.95 ?
C25 N5 1.329(5) y
N5 H5A 0.88 ?
N5 H5B 0.88 ?
C19 H19 0.95 ?
N9 C34 1.352(5) y
N9 C33 1.356(5) y
N10 C32 1.338(5) y
N10 C33 1.343(5) y
N8 C32 1.335(5) y
N8 C34 1.342(5) y
N7 C31 1.327(5) y
N7 C27 1.333(5) y
C30 C31 1.389(5) y
C30 C29 1.394(6) y
C30 C32 1.489(5) y
C29 C28 1.369(6) y
C29 H29 0.95 ?
N12 C33 1.327(5) y
N12 H12A 0.88 ?
N12 H12B 0.88 ?
C34 N11 1.334(5) y
N11 H11A 0.88 ?
N11 H11B 0.88 ?
C31 H31 0.95 ?
C27 C28 1.379(6) y
C27 H27 0.95 ?
C28 H28 0.95 ?
O2 C9 1.333(5) y
O2 H2 0.84 ?
O1 C9 1.208(5) y
C8 C9 1.497(6) y
C8 C7 1.520(5) y
C8 H8A 0.99 ?
C8 H8B 0.99 ?
C4 C3 1.517(6) y
C4 C5 1.517(5) y
C4 H4A 0.99 ?
C4 H4B 0.99 ?
C5 C6 1.518(6) y
C5 H5C 0.99 ?
C5 H5D 0.99 ?
C7 C6 1.522(5) y
C7 H7A 0.99 ?
C7 H7B 0.99 ?
C6 H6D 0.99 ?
C6 H6E 0.99 ?
C3 C2 1.524(6) y
C3 H3A 0.99 ?
C3 H3B 0.99 ?
C2 C1 1.510(6) y
C2 H2A 0.99 ?
C2 H2B 0.99 ?
C1 H1A 0.98 ?
C1 H1B 0.98 ?
C1 H1C 0.98 ?
O4 C18 1.328(5) y
O4 H4 0.84 ?
O3 C18 1.208(5) y
C15 C16 1.521(5) y
C15 C14 1.521(5) y
C15 H15A 0.99 ?
C15 H15B 0.99 ?
C16 C17 1.515(5) y
C16 H16A 0.99 ?
C16 H16B 0.99 ?
C17 C18 1.506(5) y
C17 H17A 0.99 ?
C17 H17B 0.99 ?
C12 C11 1.512(6) y
C12 C13 1.519(6) y
C12 H12C 0.99 ?
C12 H12D 0.99 ?
C14 C13 1.512(5) y
C14 H14A 0.99 ?
C14 H14B 0.99 ?
C11 C10 1.506(6) y
C11 H11D 0.99 ?
C11 H11E 0.99 ?
C13 H13A 0.99 ?
C13 H13B 0.99 ?
C10 H10A 0.98 ?
C10 H10B 0.98 ?
C10 H10C 0.98 ?
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
N6 H6A N10 0.88 2.29 3.153(5) 165.1 2_656
N6 H6A N10 0.88 2.29 3.153(5) 165.1 2_656
N6 H6B O1 0.88 2 2.872(4) 170.8 .
N5 H5A N7 0.88 2.11 2.986(5) 179.1 2_666
N12 H12A N4 0.88 2.31 3.162(5) 164.5 2_656
N12 H12B O3 0.88 1.97 2.833(4) 167.9 .
N11 H11A N1 0.88 2.05 2.930(5) 173.6 2_666
O2 H2 N3 0.84 1.93 2.756(4) 166.2 .
O4 H4 N9 0.84 1.89 2.720(4) 169.4 .
