#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100869.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_8100869
loop_
_publ_author_name
'Peters, E.-M.'
'Peters, K.'
'Librera, C. P.'
'Adam, W.'
_publ_section_title
;
Crystal structure of (3aα,8aα,13aβ)-3a,4,8a,9,13a,
14-hexamethyl-1,2,3, 3a,6,7,8,8a,11,12,13,13a-tris(cyclopenta[4,5:4',
5':4'',5'']pyrazolo) [1,5-a:1',5'-c:1'',5''-e]triazine, C₂₄H₃₆N₆
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              123
_journal_page_last               125
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C24 H36 N6'
_chemical_formula_weight         408.59
_chemical_melting_point          453
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7670(10)
_cell_length_b                   16.724(2)
_cell_length_c                   27.337(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4457.1(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.218
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100869
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_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
N1 N 0.3671(2) 0.76653(11) 0.11814(7) 0.0349(4) Uani 1 d . .
N2 N 0.3478(2) 0.73650(12) 0.16627(8) 0.0379(5) Uani 1 d . .
C3 C 0.2385(2) 0.76733(14) 0.18172(9) 0.0379(5) Uani 1 d . .
C4 C 0.1699(2) 0.82784(14) 0.14749(9) 0.0374(5) Uani 1 d . .
C5 C 0.0509(3) 0.78806(18) 0.11548(11) 0.0508(7) Uani 1 d . .
H5A H 0.0264 0.7371 0.1295 0.080 Uiso 1 calc R .
H5B H -0.0294 0.8223 0.1138 0.080 Uiso 1 calc R .
C6 C 0.1022(3) 0.77612(18) 0.06496(11) 0.0548(7) Uani 1 d . .
H6A H 0.0278 0.7810 0.0400 0.080 Uiso 1 calc R .
H6B H 0.1446 0.7240 0.0622 0.080 Uiso 1 calc R .
C7 C 0.2066(3) 0.84248(17) 0.06034(10) 0.0476(6) Uani 1 d . .
H7A H 0.1620 0.8936 0.0541 0.080 Uiso 1 calc R .
H7B H 0.2671 0.8313 0.0343 0.080 Uiso 1 calc R .
C8 C 0.2855(2) 0.84144(13) 0.11097(9) 0.0347(5) Uani 1 d . .
N9 N 0.3709(2) 0.91253(11) 0.12057(7) 0.0360(4) Uani 1 d . .
N10 N 0.3764(2) 0.96808(12) 0.08272(8) 0.0434(5) Uani 1 d . .
C11 C 0.4834(3) 1.01147(15) 0.08969(10) 0.0461(6) Uani 1 d . .
C12 C 0.5728(3) 0.99015(14) 0.13463(10) 0.0427(6) Uani 1 d . .
C13 C 0.5540(4) 1.04880(16) 0.17739(12) 0.0593(8) Uani 1 d . .
H13A H 0.6409 1.0580 0.1956 0.080 Uiso 1 calc R .
H13B H 0.5189 1.0996 0.1650 0.080 Uiso 1 calc R .
C14 C 0.4526(3) 1.01032(16) 0.21008(11) 0.0550(7) Uani 1 d . .
H14A H 0.3589 1.0230 0.1989 0.080 Uiso 1 calc R .
H14B H 0.4684 1.0279 0.2438 0.080 Uiso 1 calc R .
C15 C 0.4808(3) 0.92121(14) 0.20529(9) 0.0399(5) Uani 1 d . .
H15A H 0.4035 0.8898 0.2150 0.080 Uiso 1 calc R .
H15B H 0.5620 0.9058 0.2253 0.080 Uiso 1 calc R .
C16 C 0.5028(2) 0.91010(13) 0.15076(8) 0.0338(5) Uani 1 d . .
N17 N 0.5802(2) 0.83859(11) 0.13828(7) 0.0349(4) Uani 1 d . .
N18 N 0.6663(2) 0.80541(12) 0.17561(8) 0.0409(5) Uani 1 d . .
C19 C 0.6848(3) 0.73117(15) 0.16624(10) 0.0419(6) Uani 1 d . .
C20 C 0.6066(3) 0.70194(14) 0.12032(10) 0.0414(6) Uani 1 d . .
C21 C 0.7006(3) 0.69684(19) 0.07646(11) 0.0560(7) Uani 1 d . .
H21A H 0.7960 0.6921 0.0882 0.080 Uiso 1 calc R .
H21B H 0.6764 0.6507 0.0562 0.080 Uiso 1 calc R .
C22 C 0.6782(3) 0.7730(2) 0.04749(12) 0.0596(8) Uani 1 d . .
H22A H 0.6954 0.7649 0.0133 0.080 Uiso 1 calc R .
H22B H 0.7374 0.8155 0.0606 0.080 Uiso 1 calc R .
C23 C 0.5284(3) 0.79250(18) 0.05351(9) 0.0483(6) Uani 1 d . .
H23A H 0.4687 0.7587 0.0328 0.080 Uiso 1 calc R .
H23B H 0.5088 0.8481 0.0457 0.080 Uiso 1 calc R .
C24 C 0.5113(2) 0.77531(13) 0.10800(9) 0.0353(5) Uani 1 d . .
C25 C 0.1833(3) 0.7419(2) 0.22905(11) 0.0587(8) Uani 1 d . .
H25A H 0.1016 0.7717 0.2345 0.080 Uiso 1 calc R .
H25B H 0.2507 0.7518 0.2554 0.080 Uiso 1 calc R .
H25C H 0.1621 0.6859 0.2277 0.080 Uiso 1 calc R .
C26 C 0.1194(3) 0.90250(17) 0.17229(12) 0.0555(7) Uani 1 d . .
H26A H 0.1935 0.9259 0.1921 0.080 Uiso 1 calc R .
H26B H 0.0463 0.8886 0.1926 0.080 Uiso 1 calc R .
H26C H 0.0866 0.9402 0.1478 0.080 Uiso 1 calc R .
C27 C 0.5142(4) 1.07717(19) 0.05498(13) 0.0697(9) Uani 1 d . .
H27A H 0.5982 1.1030 0.0660 0.080 Uiso 1 calc R .
H27B H 0.4407 1.1154 0.0538 0.080 Uiso 1 calc R .
H27C H 0.5233 1.0553 0.0229 0.080 Uiso 1 calc R .
C28 C 0.7230(3) 0.98211(19) 0.12406(15) 0.0658(9) Uani 1 d . .
H28A H 0.7755 0.9686 0.1537 0.080 Uiso 1 calc R .
H28B H 0.7553 1.0319 0.1116 0.080 Uiso 1 calc R .
H28C H 0.7331 0.9408 0.1002 0.080 Uiso 1 calc R .
C29 C 0.7805(3) 0.68095(19) 0.19776(12) 0.0591(8) Uani 1 d . .
H29A H 0.7802 0.6273 0.1853 0.080 Uiso 1 calc R .
H29B H 0.7515 0.6807 0.2307 0.080 Uiso 1 calc R .
H29C H 0.8716 0.7026 0.1976 0.080 Uiso 1 calc R .
C30 C 0.5387(3) 0.62106(16) 0.12743(15) 0.0662(9) Uani 1 d . .
H30A H 0.4810 0.6240 0.1546 0.080 Uiso 1 calc R .
H30B H 0.6081 0.5812 0.1340 0.080 Uiso 1 calc R .
H30C H 0.4844 0.6071 0.0983 0.080 Uiso 1 calc R .
N31 N 0.8647(2) 0.40858(11) 0.10674(8) 0.0374(4) Uani 1 d . .
N32 N 0.8428(2) 0.43841(12) 0.15467(8) 0.0402(5) Uani 1 d . .
C33 C 0.7328(3) 0.40747(14) 0.16937(10) 0.0403(5) Uani 1 d . .
C34 C 0.6666(2) 0.34747(15) 0.13456(10) 0.0437(6) Uani 1 d . .
C35 C 0.5499(3) 0.3868(2) 0.10189(12) 0.0581(8) Uani 1 d . .
H35A H 0.4689 0.3530 0.1003 0.080 Uiso 1 calc R .
H35B H 0.5259 0.4383 0.1152 0.080 Uiso 1 calc R .
C36 C 0.6030(4) 0.3968(2) 0.05117(13) 0.0697(9) Uani 1 d . .
H36A H 0.6443 0.4491 0.0476 0.080 Uiso 1 calc R .
H36B H 0.5297 0.3902 0.0259 0.080 Uiso 1 calc R .
C37 C 0.7097(3) 0.33092(19) 0.04818(11) 0.0556(7) Uani 1 d . .
H37A H 0.7720 0.3420 0.0227 0.080 Uiso 1 calc R .
H37B H 0.6666 0.2794 0.0420 0.080 Uiso 1 calc R .
C38 C 0.7847(2) 0.33350(14) 0.09927(9) 0.0400(5) Uani 1 d . .
N39 N 0.8713(2) 0.26341(11) 0.11001(8) 0.0397(5) Uani 1 d . .
N40 N 0.8757(2) 0.20452(13) 0.07394(8) 0.0480(6) Uani 1 d . .
C41 C 0.9820(3) 0.16110(15) 0.08271(10) 0.0478(6) Uani 1 d . .
C42 C 1.0718(3) 0.18598(14) 0.12680(10) 0.0419(6) Uani 1 d . .
C43 C 1.0555(3) 0.13015(16) 0.17059(11) 0.0553(7) Uani 1 d . .
H43A H 1.1426 0.1237 0.1892 0.080 Uiso 1 calc R .
H43B H 1.0238 0.0779 0.1594 0.080 Uiso 1 calc R .
C44 C 0.9506(3) 0.16874(16) 0.20221(11) 0.0537(7) Uani 1 d . .
H44A H 0.8578 0.1543 0.1908 0.080 Uiso 1 calc R .
H44B H 0.9659 0.1531 0.2363 0.080 Uiso 1 calc R .
C45 C 0.9755(3) 0.25788(14) 0.19573(9) 0.0405(5) Uani 1 d . .
H45A H 1.0548 0.2754 0.2160 0.080 Uiso 1 calc R .
H45B H 0.8962 0.2887 0.2042 0.080 Uiso 1 calc R .
C46 C 1.0008(2) 0.26709(13) 0.14098(9) 0.0348(5) Uani 1 d . .
N47 N 1.0789(2) 0.33810(11) 0.12808(7) 0.0361(4) Uani 1 d . .
N48 N 1.1637(2) 0.37195(13) 0.16581(8) 0.0418(5) Uani 1 d . .
C49 C 1.1802(3) 0.44587(15) 0.15704(10) 0.0434(6) Uani 1 d . .
C50 C 1.1027(3) 0.47536(15) 0.11055(10) 0.0419(6) Uani 1 d . .
C51 C 1.1996(3) 0.48137(19) 0.06745(11) 0.0559(7) Uani 1 d . .
H51A H 1.1762 0.5277 0.0473 0.080 Uiso 1 calc R .
H51B H 1.2943 0.4864 0.0800 0.080 Uiso 1 calc R .
C52 C 1.1805(3) 0.4064(2) 0.03811(12) 0.0638(8) Uani 1 d . .
H52A H 1.2409 0.3644 0.0510 0.080 Uiso 1 calc R .
H52B H 1.1982 0.4156 0.0040 0.080 Uiso 1 calc R .
C53 C 1.0317(3) 0.38451(19) 0.04335(10) 0.0514(7) Uani 1 d . .
H53A H 1.0153 0.3287 0.0354 0.080 Uiso 1 calc R .
H53B H 0.9714 0.4174 0.0222 0.080 Uiso 1 calc R .
C54 C 1.0099(2) 0.40093(14) 0.09767(9) 0.0373(5) Uani 1 d . .
C55 C 0.6771(3) 0.4320(2) 0.21700(11) 0.0586(8) Uani 1 d . .
H55A H 0.5948 0.4024 0.2220 0.080 Uiso 1 calc R .
H55B H 0.6567 0.4881 0.2162 0.080 Uiso 1 calc R .
H55C H 0.7439 0.4211 0.2433 0.080 Uiso 1 calc R .
C56 C 0.6153(3) 0.27230(18) 0.15924(13) 0.0624(8) Uani 1 d . .
H56A H 0.5740 0.2371 0.1348 0.080 Uiso 1 calc R .
H56B H 0.5485 0.2868 0.1820 0.080 Uiso 1 calc R .
H56C H 0.6910 0.2457 0.1764 0.080 Uiso 1 calc R .
C57 C 1.0119(4) 0.09059(19) 0.05140(12) 0.0710(10) Uani 1 d . .
H57A H 1.0957 0.0657 0.0637 0.080 Uiso 1 calc R .
H57B H 1.0212 0.1080 0.0183 0.080 Uiso 1 calc R .
H57C H 0.9380 0.0528 0.0521 0.080 Uiso 1 calc R .
C58 C 1.2221(3) 0.19408(19) 0.11536(14) 0.0653(9) Uani 1 d . .
H58A H 1.2752 0.2101 0.1444 0.080 Uiso 1 calc R .
H58B H 1.2306 0.2336 0.0903 0.080 Uiso 1 calc R .
H58C H 1.2551 0.1436 0.1042 0.080 Uiso 1 calc R .
C59 C 1.2740(3) 0.4967(2) 0.18857(12) 0.0634(9) Uani 1 d . .
H59A H 1.2722 0.5504 0.1762 0.080 Uiso 1 calc R .
H59B H 1.3656 0.4760 0.1885 0.080 Uiso 1 calc R .
H59C H 1.2447 0.4966 0.2215 0.080 Uiso 1 calc R .
C60 C 1.0330(3) 0.55531(17) 0.11746(15) 0.0681(10) Uani 1 d . .
H60A H 0.9743 0.5517 0.1443 0.080 Uiso 1 calc R .
H60B H 0.9793 0.5691 0.0881 0.080 Uiso 1 calc R .
H60C H 1.1013 0.5957 0.1244 0.080 Uiso 1 calc R .
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
N1 N2 1.431(3) . ?
N1 C24 1.459(3) . ?
N1 C8 1.492(3) . ?
N2 C3 1.280(3) . ?
C3 C25 1.493(4) . ?
C3 C4 1.507(3) . ?
C4 C26 1.517(4) . ?
C4 C5 1.560(3) . ?
C4 C8 1.568(3) . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.518(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.543(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N9 1.467(3) . ?
N9 N10 1.394(3) . ?
N9 C16 1.488(3) . ?
N10 C11 1.277(3) . ?
C11 C27 1.494(4) . ?
C11 C12 1.507(4) . ?
C12 C28 1.518(4) . ?
C12 C13 1.546(4) . ?
C12 C16 1.578(3) . ?
C13 C14 1.517(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.523(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.530(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N17 1.466(3) . ?
N17 N18 1.398(3) . ?
N17 C24 1.480(3) . ?
N18 C19 1.283(3) . ?
C19 C29 1.492(4) . ?
C19 C20 1.510(4) . ?
C20 C30 1.524(4) . ?
C20 C21 1.556(4) . ?
C20 C24 1.564(3) . ?
C21 C22 1.509(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.536(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N31 N32 1.430(3) . ?
N31 C54 1.461(3) . ?
N31 C38 1.486(3) . ?
N32 C33 1.280(3) . ?
C33 C55 1.498(4) . ?
C33 C34 1.502(4) . ?
C34 C56 1.525(4) . ?
C34 C35 1.551(4) . ?
C34 C38 1.565(4) . ?
C35 C36 1.519(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.522(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.538(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N39 1.465(3) . ?
N39 N40 1.396(3) . ?
N39 C46 1.480(3) . ?
N40 C41 1.278(3) . ?
C41 C57 1.496(4) . ?
C41 C42 1.506(4) . ?
C42 C43 1.534(4) . ?
C42 C58 1.526(4) . ?
C42 C46 1.582(3) . ?
C43 C44 1.524(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.523(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.539(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N47 1.466(3) . ?
N47 N48 1.403(3) . ?
N47 C54 1.477(3) . ?
N48 C49 1.272(3) . ?
C49 C59 1.486(4) . ?
C49 C50 1.522(4) . ?
C50 C60 1.517(4) . ?
C50 C51 1.559(4) . ?
C50 C54 1.567(3) . ?
C51 C52 1.494(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.513(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.538(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
