#------------------------------------------------------------------------------
#$Date: 2016-11-18 12:01:33 +0200 (Fri, 18 Nov 2016) $
#$Revision: 188564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/92/1519259.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_1519259
loop_
_publ_author_name
'Bell, Norman A.'
'Light, Mark E.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C20H24N4
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              736
_journal_year                    2000
_chemical_formula_sum            'C20 H24 N4'
_chemical_formula_weight         320.43
_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
_cell_angle_alpha                95.5550(10)
_cell_angle_beta                 101.9900(10)
_cell_angle_gamma                104.5180(10)
_cell_formula_units_Z            4
_cell_length_a                   8.71760(10)
_cell_length_b                   13.4265(2)
_cell_length_c                   16.1511(4)
_cell_measurement_reflns_used    7201
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1767.88(6)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17542
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9784
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (R.H. Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0144(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0408
_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)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                4400
_reflns_number_total             6236
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-736.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Bell, Norman A. and Light, Mark E. and Hursthouse, Michael B. (2000) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/736/

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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1767.88(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519259
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
N8 N 0.16261(15) 0.75243(10) 0.03030(8) 0.0259(3) Uani 1 1 d . . .
N7 N 0.31657(15) 0.68409(9) -0.05034(8) 0.0250(3) Uani 1 1 d . . .
C30 C 0.24357(18) 0.75721(11) -0.03120(9) 0.0246(4) Uani 1 1 d . . .
C28 C 0.22472(18) 0.82607(12) -0.16942(9) 0.0246(4) Uani 1 1 d . . .
C26 C 0.29857(18) 0.94731(12) -0.03889(10) 0.0256(4) Uani 1 1 d . . .
C29 C 0.23968(18) 0.90726(12) -0.21556(10) 0.0240(4) Uani 1 1 d . . .
C24 C 0.28625(17) 1.01142(11) -0.17514(9) 0.0236(4) Uani 1 1 d . . .
C25 C 0.31485(18) 1.02833(12) -0.08509(10) 0.0252(4) Uani 1 1 d . . .
N6 N 0.38631(19) 1.28298(11) -0.14135(9) 0.0431(4) Uani 1 1 d . . .
C23 C 0.30523(19) 1.09685(12) -0.22290(9) 0.0271(4) Uani 1 1 d . . .
C22 C 0.3497(2) 1.19988(13) -0.18025(10) 0.0302(4) Uani 1 1 d . . .
C21 C 0.2890(2) 1.08022(12) -0.31234(11) 0.0309(4) Uani 1 1 d . . .
C27 C 0.25446(18) 0.84408(11) -0.07996(9) 0.0235(3) Uani 1 1 d . . .
C36 C 0.0224(2) 0.79623(14) 0.02762(11) 0.0312(4) Uani 1 1 d . . .
N5 N 0.2750(2) 1.06509(11) -0.38559(10) 0.0452(4) Uani 1 1 d . . .
C31 C 0.46728(19) 0.70805(13) -0.08164(10) 0.0281(4) Uani 1 1 d . . .
C33 C 0.3945(2) 0.52446(14) -0.15461(12) 0.0368(4) Uani 1 1 d . . .
C32 C 0.4503(2) 0.63816(13) -0.16440(11) 0.0326(4) Uani 1 1 d . . .
C35 C 0.2622(2) 0.57463(12) -0.03765(11) 0.0317(4) Uani 1 1 d . . .
C40 C 0.1971(2) 0.69953(15) 0.10497(11) 0.0357(4) Uani 1 1 d . . .
C34 C 0.2423(2) 0.50291(14) -0.12047(12) 0.0358(4) Uani 1 1 d . . .
C39 C 0.2243(3) 0.77432(18) 0.18655(11) 0.0442(5) Uani 1 1 d . . .
C37 C 0.0461(2) 0.87091(15) 0.10902(11) 0.0360(4) Uani 1 1 d . . .
C38 C 0.0803(2) 0.81871(17) 0.18756(12) 0.0402(5) Uani 1 1 d . . .
N4 N 0.86631(15) 0.74492(10) 0.48592(7) 0.0255(3) Uani 1 1 d . . .
N3 N 0.70826(14) 0.80855(10) 0.56665(7) 0.0256(3) Uani 1 1 d . . .
C10 C 0.72090(18) 0.74530(11) 0.50014(9) 0.0242(4) Uani 1 1 d . . .
C6 C 0.54930(19) 0.65864(12) 0.35474(10) 0.0262(4) Uani 1 1 d . . .
C8 C 0.45102(19) 0.61632(12) 0.47887(10) 0.0264(4) Uani 1 1 d . . .
C7 C 0.57236(18) 0.67381(11) 0.44423(9) 0.0248(4) Uani 1 1 d . . .
C9 C 0.31376(19) 0.54513(12) 0.42707(10) 0.0275(4) Uani 1 1 d . . .
C5 C 0.41207(19) 0.58821(12) 0.30311(10) 0.0279(4) Uani 1 1 d . . .
C4 C 0.29097(18) 0.52846(12) 0.33731(10) 0.0274(4) Uani 1 1 d . . .
C2 C 0.14939(19) 0.45279(12) 0.28330(10) 0.0305(4) Uani 1 1 d . . .
C19 C 1.0986(2) 0.85889(14) 0.44480(11) 0.0339(4) Uani 1 1 d . . .
C17 C 0.9821(2) 0.67557(14) 0.37228(10) 0.0330(4) Uani 1 1 d . . .
C11 C 0.5740(2) 0.85806(14) 0.55974(11) 0.0307(4) Uani 1 1 d . . .
C16 C 0.8981(2) 0.65133(13) 0.44416(10) 0.0285(4) Uani 1 1 d . . .
C20 C 1.01223(19) 0.83532(13) 0.51598(11) 0.0299(4) Uani 1 1 d . . .
C15 C 0.8315(2) 0.84111(15) 0.64897(10) 0.0326(4) Uani 1 1 d . . .
N2 N 0.12560(18) 0.41194(12) 0.12157(10) 0.0474(4) Uani 1 1 d . . .
N1 N -0.0799(2) 0.35758(13) 0.34852(10) 0.0506(4) Uani 1 1 d . . .
C12 C 0.4905(2) 0.84347(15) 0.63316(11) 0.0371(4) Uani 1 1 d . . .
C18 C 1.1382(2) 0.76353(14) 0.40598(11) 0.0349(4) Uani 1 1 d . . .
C1 C 0.0234(2) 0.39983(13) 0.31800(11) 0.0356(4) Uani 1 1 d . . .
C3 C 0.13392(19) 0.42923(13) 0.19432(11) 0.0344(4) Uani 1 1 d . . .
C13 C 0.6149(2) 0.87770(17) 0.71921(12) 0.0432(5) Uani 1 1 d . . .
C14 C 0.7475(2) 0.82243(17) 0.72214(12) 0.0414(5) Uani 1 1 d . . .
H5 H 0.4000(19) 0.5780(12) 0.2387(11) 0.036(4) Uiso 1 1 d . . .
H35A H 0.1570(19) 0.5632(11) -0.0208(9) 0.025(4) Uiso 1 1 d . . .
H28 H 0.1930(17) 0.7537(12) -0.1987(9) 0.026(4) Uiso 1 1 d . . .
H31B H 0.4962(19) 0.7828(13) -0.0882(10) 0.031(4) Uiso 1 1 d . . .
H31A H 0.5516(19) 0.6954(11) -0.0352(10) 0.027(4) Uiso 1 1 d . . .
H8 H 0.4694(19) 0.6248(12) 0.5421(10) 0.030(4) Uiso 1 1 d . . .
H20B H 0.9773(19) 0.8973(13) 0.5358(10) 0.037(4) Uiso 1 1 d . . .
H29 H 0.2185(17) 0.8925(11) -0.2785(9) 0.021(4) Uiso 1 1 d . . .
H20A H 1.0916(19) 0.8196(11) 0.5648(10) 0.027(4) Uiso 1 1 d . . .
H25 H 0.3505(17) 1.1010(12) -0.0535(9) 0.024(4) Uiso 1 1 d . . .
H36A H 0.0066(18) 0.8272(12) -0.0274(10) 0.031(4) Uiso 1 1 d . . .
H40A H 0.297(2) 0.6810(13) 0.1036(10) 0.040(5) Uiso 1 1 d . . .
H26 H 0.3234(18) 0.9617(11) 0.0244(10) 0.028(4) Uiso 1 1 d . . .
H16A H 0.9684(17) 0.6290(11) 0.4898(9) 0.019(4) Uiso 1 1 d . . .
H19A H 1.032(2) 0.8841(12) 0.4001(10) 0.035(4) Uiso 1 1 d . . .
H19B H 1.202(2) 0.9188(13) 0.4721(10) 0.034(4) Uiso 1 1 d . . .
H16B H 0.7922(19) 0.5960(12) 0.4249(9) 0.024(4) Uiso 1 1 d . . .
H6 H 0.6349(18) 0.7016(11) 0.3279(9) 0.023(4) Uiso 1 1 d . . .
H9 H 0.2282(19) 0.5034(12) 0.4518(9) 0.027(4) Uiso 1 1 d . . .
H17A H 0.9078(19) 0.6965(12) 0.3252(10) 0.031(4) Uiso 1 1 d . . .
H12A H 0.427(2) 0.7698(14) 0.6273(10) 0.034(4) Uiso 1 1 d . . .
H18B H 1.194(2) 0.7774(13) 0.3597(11) 0.044(5) Uiso 1 1 d . . .
H14A H 0.834(2) 0.8483(13) 0.7754(11) 0.043(5) Uiso 1 1 d . . .
H15A H 0.890(2) 0.9139(14) 0.6547(10) 0.034(5) Uiso 1 1 d . . .
H11B H 0.622(2) 0.9348(14) 0.5616(10) 0.038(5) Uiso 1 1 d . . .
H18A H 1.213(2) 0.7404(13) 0.4504(11) 0.040(5) Uiso 1 1 d . . .
H32A H 0.557(2) 0.6516(13) -0.1803(10) 0.041(5) Uiso 1 1 d . . .
H32B H 0.370(2) 0.6536(12) -0.2135(11) 0.037(4) Uiso 1 1 d . . .
H34A H 0.150(2) 0.5095(13) -0.1659(11) 0.046(5) Uiso 1 1 d . . .
H33A H 0.484(2) 0.5098(13) -0.1162(10) 0.037(5) Uiso 1 1 d . . .
H15B H 0.911(2) 0.7986(12) 0.6468(10) 0.035(4) Uiso 1 1 d . . .
H35B H 0.350(2) 0.5625(12) 0.0111(10) 0.035(4) Uiso 1 1 d . . .
H11A H 0.496(2) 0.8307(12) 0.5030(11) 0.036(4) Uiso 1 1 d . . .
H36B H -0.076(2) 0.7349(14) 0.0218(10) 0.041(5) Uiso 1 1 d . . .
H38A H -0.024(2) 0.7606(14) 0.1836(11) 0.046(5) Uiso 1 1 d . . .
H33B H 0.373(2) 0.4784(14) -0.2119(11) 0.044(5) Uiso 1 1 d . . .
H37A H -0.056(2) 0.8938(13) 0.1050(11) 0.045(5) Uiso 1 1 d . . .
H13B H 0.560(2) 0.8626(13) 0.7654(12) 0.047(5) Uiso 1 1 d . . .
H17B H 1.0051(19) 0.6096(13) 0.3484(10) 0.039(5) Uiso 1 1 d . . .
H13A H 0.666(2) 0.9561(16) 0.7257(12) 0.054(6) Uiso 1 1 d . . .
H37B H 0.139(2) 0.9343(15) 0.1107(11) 0.053(6) Uiso 1 1 d . . .
H12B H 0.413(2) 0.8884(13) 0.6295(10) 0.036(4) Uiso 1 1 d . . .
H34B H 0.213(2) 0.4285(14) -0.1087(10) 0.044(5) Uiso 1 1 d . . .
H14B H 0.697(2) 0.7448(15) 0.7162(11) 0.044(5) Uiso 1 1 d . . .
H39A H 0.248(2) 0.7392(14) 0.2350(12) 0.053(5) Uiso 1 1 d . . .
H40B H 0.098(2) 0.6376(15) 0.0991(11) 0.047(5) Uiso 1 1 d . . .
H39B H 0.323(3) 0.8320(16) 0.1929(12) 0.060(7) Uiso 1 1 d . . .
H38B H 0.099(2) 0.8685(15) 0.2411(12) 0.056(5) Uiso 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'
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
C30 N8 C40 124.16(12) . .
C30 N8 C36 122.45(13) . .
C40 N8 C36 113.33(13) . .
C30 N7 C35 124.23(13) . .
C30 N7 C31 122.39(13) . .
C35 N7 C31 113.29(12) . .
N8 C30 N7 121.80(13) . .
N8 C30 C27 119.82(12) . .
N7 C30 C27 118.38(13) . .
C29 C28 C27 121.07(14) . .
C29 C28 H28 120.5(9) . .
C27 C28 H28 118.4(9) . .
C25 C26 C27 120.80(14) . .
C25 C26 H26 120.0(9) . .
C27 C26 H26 119.2(9) . .
C28 C29 C24 121.59(14) . .
C28 C29 H29 119.5(8) . .
C24 C29 H29 118.9(8) . .
C29 C24 C25 116.71(14) . .
C29 C24 C23 121.89(13) . .
C25 C24 C23 121.40(13) . .
C26 C25 C24 121.82(14) . .
C26 C25 H25 118.6(8) . .
C24 C25 H25 119.6(8) . .
C22 C23 C21 118.38(14) . .
C22 C23 C24 120.19(13) . .
C21 C23 C24 121.33(13) . .
N6 C22 C23 176.66(17) . .
N5 C21 C23 179.02(18) . .
C26 C27 C28 118.01(14) . .
C26 C27 C30 121.36(13) . .
C28 C27 C30 120.62(13) . .
N8 C36 C37 111.48(13) . .
N8 C36 H36A 106.4(8) . .
C37 C36 H36A 115.3(8) . .
N8 C36 H36B 105.9(9) . .
C37 C36 H36B 109.8(9) . .
H36A C36 H36B 107.6(13) . .
N7 C31 C32 112.21(14) . .
N7 C31 H31B 108.5(9) . .
C32 C31 H31B 111.6(9) . .
N7 C31 H31A 104.5(9) . .
C32 C31 H31A 109.9(8) . .
H31B C31 H31A 109.9(12) . .
C34 C33 C32 110.84(13) . .
C34 C33 H33A 111.5(10) . .
C32 C33 H33A 106.9(10) . .
C34 C33 H33B 110.1(10) . .
C32 C33 H33B 110.0(10) . .
H33A C33 H33B 107.3(13) . .
C31 C32 C33 110.61(15) . .
C31 C32 H32A 109.9(9) . .
C33 C32 H32A 108.8(10) . .
C31 C32 H32B 110.9(9) . .
C33 C32 H32B 109.8(9) . .
H32A C32 H32B 106.7(13) . .
N7 C35 C34 109.50(14) . .
N7 C35 H35A 108.7(8) . .
C34 C35 H35A 110.3(8) . .
N7 C35 H35B 107.6(9) . .
C34 C35 H35B 110.8(8) . .
H35A C35 H35B 109.8(12) . .
N8 C40 C39 109.49(14) . .
N8 C40 H40A 106.1(10) . .
C39 C40 H40A 109.1(10) . .
N8 C40 H40B 107.0(10) . .
C39 C40 H40B 110.6(10) . .
H40A C40 H40B 114.2(14) . .
C33 C34 C35 112.89(15) . .
C33 C34 H34A 108.3(10) . .
C35 C34 H34A 110.8(9) . .
C33 C34 H34B 109.8(10) . .
C35 C34 H34B 107.8(10) . .
H34A C34 H34B 107.2(14) . .
C40 C39 C38 112.15(16) . .
C40 C39 H39A 108.8(11) . .
C38 C39 H39A 111.7(11) . .
C40 C39 H39B 109.9(12) . .
C38 C39 H39B 108.8(11) . .
H39A C39 H39B 105.2(16) . .
C36 C37 C38 110.78(15) . .
C36 C37 H37A 107.5(10) . .
C38 C37 H37A 110.9(10) . .
C36 C37 H37B 108.1(10) . .
C38 C37 H37B 111.4(10) . .
H37A C37 H37B 108.0(14) . .
C37 C38 C39 109.68(15) . .
C37 C38 H38A 106.0(10) . .
C39 C38 H38A 110.9(9) . .
C37 C38 H38B 110.7(11) . .
C39 C38 H38B 111.9(10) . .
H38A C38 H38B 107.5(15) . .
C10 N4 C20 122.88(13) . .
C10 N4 C16 122.88(13) . .
C20 N4 C16 114.10(12) . .
C10 N3 C15 123.76(12) . .
C10 N3 C11 121.64(12) . .
C15 N3 C11 114.42(12) . .
N4 C10 N3 121.18(13) . .
N4 C10 C7 119.85(13) . .
N3 C10 C7 118.95(13) . .
C5 C6 C7 120.77(16) . .
C5 C6 H6 119.8(8) . .
C7 C6 H6 119.4(8) . .
C9 C8 C7 121.14(15) . .
C9 C8 H8 120.7(9) . .
C7 C8 H8 118.1(9) . .
C8 C7 C6 118.08(14) . .
C8 C7 C10 120.55(13) . .
C6 C7 C10 121.34(14) . .
C8 C9 C4 121.06(16) . .
C8 C9 H9 121.2(9) . .
C4 C9 H9 117.8(9) . .
C6 C5 C4 121.63(15) . .
C6 C5 H5 118.9(10) . .
C4 C5 H5 119.4(10) . .
C5 C4 C9 117.30(14) . .
C5 C4 C2 121.56(14) . .
C9 C4 C2 121.14(15) . .
C1 C2 C3 118.25(14) . .
C1 C2 C4 120.67(14) . .
C3 C2 C4 121.08(16) . .
C20 C19 C18 111.58(15) . .
C20 C19 H19A 110.4(10) . .
C18 C19 H19A 109.4(9) . .
C20 C19 H19B 105.9(9) . .
C18 C19 H19B 112.0(8) . .
H19A C19 H19B 107.4(13) . .
C16 C17 C18 109.86(14) . .
C16 C17 H17A 109.8(9) . .
C18 C17 H17A 109.5(9) . .
C16 C17 H17B 107.9(10) . .
C18 C17 H17B 111.5(9) . .
H17A C17 H17B 108.3(12) . .
N3 C11 C12 112.20(13) . .
N3 C11 H11B 107.5(9) . .
C12 C11 H11B 108.4(9) . .
N3 C11 H11A 109.0(9) . .
C12 C11 H11A 112.0(10) . .
H11B C11 H11A 107.6(13) . .
N4 C16 C17 111.81(14) . .
N4 C16 H16A 105.1(8) . .
C17 C16 H16A 110.6(8) . .
N4 C16 H16B 107.7(8) . .
C17 C16 H16B 113.2(8) . .
H16A C16 H16B 108.1(12) . .
N4 C20 C19 110.98(13) . .
N4 C20 H20B 108.7(9) . .
C19 C20 H20B 109.5(10) . .
N4 C20 H20A 109.6(9) . .
C19 C20 H20A 108.0(9) . .
H20B C20 H20A 110.1(12) . .
N3 C15 C14 109.36(15) . .
N3 C15 H15A 109.9(9) . .
C14 C15 H15A 110.5(9) . .
N3 C15 H15B 106.4(9) . .
C14 C15 H15B 112.2(9) . .
H15A C15 H15B 108.4(13) . .
C11 C12 C13 110.83(16) . .
C11 C12 H12A 109.7(9) . .
C13 C12 H12A 110.8(9) . .
C11 C12 H12B 107.8(9) . .
C13 C12 H12B 108.8(9) . .
H12A C12 H12B 108.8(13) . .
C17 C18 C19 109.56(14) . .
C17 C18 H18B 109.6(10) . .
C19 C18 H18B 112.6(10) . .
C17 C18 H18A 108.5(10) . .
C19 C18 H18A 109.8(9) . .
H18B C18 H18A 106.5(14) . .
N1 C1 C2 178.41(18) . .
N2 C3 C2 178.01(19) . .
C14 C13 C12 110.26(15) . .
C14 C13 H13B 110.5(10) . .
C12 C13 H13B 109.5(11) . .
C14 C13 H13A 109.0(10) . .
C12 C13 H13A 108.0(10) . .
H13B C13 H13A 109.6(14) . .
C13 C14 C15 111.79(16) . .
C13 C14 H14A 111.3(9) . .
C15 C14 H14A 106.0(10) . .
C13 C14 H14B 109.2(10) . .
C15 C14 H14B 107.4(10) . .
H14A C14 H14B 111.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N8 C30 1.3304(19) .
N8 C40 1.474(2) .
N8 C36 1.4783(18) .
N7 C30 1.3419(17) .
N7 C35 1.475(2) .
N7 C31 1.477(2) .
C30 C27 1.464(2) .
C28 C29 1.374(2) .
C28 C27 1.399(2) .
C28 H28 0.983(15) .
C26 C25 1.373(2) .
C26 C27 1.399(2) .
C26 H26 0.989(15) .
C29 C24 1.405(2) .
C29 H29 0.985(14) .
C24 C25 1.409(2) .
C24 C23 1.438(2) .
C25 H25 0.997(15) .
N6 C22 1.159(2) .
C23 C22 1.405(2) .
C23 C21 1.412(2) .
C21 N5 1.156(2) .
C36 C37 1.518(2) .
C36 H36A 1.016(16) .
C36 H36B 1.008(19) .
C31 C32 1.515(2) .
C31 H31B 0.994(17) .
C31 H31A 0.995(15) .
C33 C34 1.514(2) .
C33 C32 1.516(2) .
C33 H33A 0.966(16) .
C33 H33B 1.017(17) .
C32 H32A 0.996(18) .
C32 H32B 1.017(16) .
C35 C34 1.522(2) .
C35 H35A 0.990(15) .
C35 H35B 1.034(16) .
C40 C39 1.515(2) .
C40 H40A 0.970(17) .
C40 H40B 1.02(2) .
C34 H34A 0.999(17) .
C34 H34B 1.013(18) .
C39 C38 1.521(2) .
C39 H39A 0.96(2) .
C39 H39B 0.98(2) .
C37 C38 1.520(2) .
C37 H37A 1.005(17) .
C37 H37B 1.01(2) .
C38 H38A 1.023(19) .
C38 H38B 0.997(19) .
N4 C10 1.3355(19) .
N4 C20 1.477(2) .
N4 C16 1.4830(18) .
N3 C10 1.3443(18) .
N3 C15 1.473(2) .
N3 C11 1.4745(18) .
C10 C7 1.462(2) .
C6 C5 1.374(2) .
C6 C7 1.405(2) .
C6 H6 1.022(16) .
C8 C9 1.379(2) .
C8 C7 1.396(2) .
C8 H8 0.992(16) .
C9 C4 1.409(2) .
C9 H9 0.993(17) .
C5 C4 1.402(2) .
C5 H5 1.015(16) .
C4 C2 1.438(2) .
C2 C1 1.403(3) .
C2 C3 1.412(2) .
C19 C20 1.516(2) .
C19 C18 1.519(2) .
C19 H19A 0.972(16) .
C19 H19B 1.028(17) .
C17 C16 1.515(2) .
C17 C18 1.518(3) .
C17 H17A 1.002(16) .
C17 H17B 1.014(16) .
C11 C12 1.519(2) .
C11 H11B 1.006(18) .
C11 H11A 0.993(17) .
C16 H16A 0.977(14) .
C16 H16B 0.997(16) .
C20 H20B 1.002(16) .
C20 H20A 1.011(15) .
C15 C14 1.523(2) .
C15 H15A 0.967(18) .
C15 H15B 1.009(16) .
N2 C3 1.159(2) .
N1 C1 1.165(2) .
C12 C13 1.523(3) .
C12 H12A 0.988(18) .
C12 H12B 1.013(16) .
C18 H18B 0.982(19) .
C18 H18A 0.992(17) .
C13 C14 1.517(2) .
C13 H13B 0.979(19) .
C13 H13A 1.02(2) .
C14 H14A 0.987(18) .
C14 H14B 1.011(19) .
