#------------------------------------------------------------------------------
#$Date: 2025-08-20 16:06:16 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/26/4072696.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_4072696
loop_
_publ_author_name
'Cámpora, Juan'
'Pérez, Carmen M.'
'Rodríguez-Delgado, Antonio'
'Naz, A. Marcos'
'Palma, Pilar'
'Álvarez, Eleuterio'
_publ_section_title
;
 Selective Alkylation of 2,6-Diiminopyridine Ligands by Dialkylmanganese
 Reagents:  A “One-Pot” Synthetic Methodology
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1104
_journal_paper_doi               10.1021/om0609517
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C43 H55 N3, 0.5(C6 D6)'
_chemical_formula_sum            'C46 H55 D3 N3'
_chemical_formula_weight         655.97
_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                73.095(3)
_cell_angle_beta                 85.004(3)
_cell_angle_gamma                77.590(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6811(6)
_cell_length_b                   15.1172(14)
_cell_length_c                   16.2449(16)
_cell_measurement_reflns_used    2068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.54
_cell_volume                     1991.4(3)
_computing_cell_refinement       'SAINT+ v. 7.06 a (Bruker AXS, 2003)'
_computing_data_collection       'APEX-W2K-NT v. 1.0 (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT+ v. 7.06 a (Bruker AXS, 2001)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker-Nonius X8Apex2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16455
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. Bruker-AXS
 within v. 7.06 a (Bruker AXS, 2003).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0691
_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)+(0.0775P)²+0.1648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                4336
_reflns_number_total             8002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0609517si20061016_010301.cif
_cod_data_source_block           2a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072696
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
N1 N 0.2054(2) 0.20149(16) 0.24918(12) 0.0290(5) Uani 1 1 d .
N2 N 0.4602(2) 0.24152(17) 0.06472(13) 0.0318(5) Uani 1 1 d .
N3 N -0.0768(2) 0.23736(16) 0.41435(12) 0.0305(5) Uani 1 1 d .
C1 C 0.2759(3) 0.2519(2) 0.17987(15) 0.0288(6) Uani 1 1 d .
C2 C 0.2491(3) 0.3499(2) 0.15595(16) 0.0311(6) Uani 1 1 d .
H2 H 0.3037(3) 0.3824(2) 0.10722(16) 0.037 Uiso 1 1 d R
C3 C 0.1428(3) 0.40018(19) 0.20290(16) 0.0296(6) Uani 1 1 d .
C4 C 0.0690(3) 0.3477(2) 0.27411(16) 0.0302(6) Uani 1 1 d .
H4 H -0.0060(3) 0.3790(2) 0.30777(16) 0.036 Uiso 1 1 d R
C5 C 0.1036(3) 0.24966(19) 0.29621(15) 0.0272(6) Uani 1 1 d .
C6 C 0.3870(3) 0.1961(2) 0.12886(16) 0.0319(6) Uani 1 1 d .
C7 C 0.4012(3) 0.0907(2) 0.15788(19) 0.0469(8) Uani 1 1 d .
H7A H 0.4647(3) 0.0628(2) 0.11543(19) 0.070 Uiso 1 1 d R
H7B H 0.2957(3) 0.0757(2) 0.16331(19) 0.070 Uiso 1 1 d R
H7C H 0.4520(3) 0.0649(2) 0.21371(19) 0.070 Uiso 1 1 d R
C8 C 0.5696(3) 0.1933(2) 0.01347(16) 0.0320(6) Uani 1 1 d .
C9 C 0.7284(3) 0.1631(2) 0.03668(17) 0.0398(7) Uani 1 1 d .
C10 C 0.8329(3) 0.1174(2) -0.01450(18) 0.0432(7) Uani 1 1 d .
H10 H 0.9402(3) 0.0954(2) 0.00119(18) 0.052 Uiso 1 1 d R
C11 C 0.7852(3) 0.1036(2) -0.08740(18) 0.0439(7) Uani 1 1 d .
H11 H 0.8581(3) 0.0709(2) -0.12089(18) 0.053 Uiso 1 1 d R
C12 C 0.6304(3) 0.1375(2) -0.11145(18) 0.0445(8) Uani 1 1 d .
H12 H 0.5984(3) 0.1296(2) -0.16289(18) 0.053 Uiso 1 1 d R
C13 C 0.5201(3) 0.1829(2) -0.06232(16) 0.0362(7) Uani 1 1 d .
C14 C 0.7887(3) 0.1825(3) 0.1145(2) 0.0635(11) Uani 1 1 d .
H14 H 0.6964(3) 0.2116(3) 0.1457(2) 0.076 Uiso 1 1 d R
C15 C 0.9005(6) 0.2521(3) 0.0832(3) 0.1007(16) Uani 1 1 d .
H15A H 0.9940(6) 0.2236(3) 0.0547(3) 0.151 Uiso 1 1 d R
H15B H 0.9329(6) 0.2683(3) 0.1324(3) 0.151 Uiso 1 1 d R
H15C H 0.8456(6) 0.3094(3) 0.0424(3) 0.151 Uiso 1 1 d R
C16 C 0.8739(6) 0.0932(4) 0.1764(2) 0.1006(16) Uani 1 1 d .
H16A H 0.8069(6) 0.0460(4) 0.1913(2) 0.151 Uiso 1 1 d R
H16B H 0.8971(6) 0.1072(4) 0.2287(2) 0.151 Uiso 1 1 d R
H16C H 0.9727(6) 0.0687(4) 0.1492(2) 0.151 Uiso 1 1 d R
C17 C 0.3508(3) 0.2218(3) -0.09255(19) 0.0510(8) Uani 1 1 d .
H17 H 0.2941(3) 0.2599(3) -0.05403(19) 0.061 Uiso 1 1 d R
C18 C 0.3450(4) 0.2858(3) -0.1848(2) 0.0622(10) Uani 1 1 d .
H18A H 0.3981(4) 0.3380(3) -0.1888(2) 0.093 Uiso 1 1 d R
H18B H 0.2347(4) 0.3111(3) -0.2009(2) 0.093 Uiso 1 1 d R
H18C H 0.3980(4) 0.2495(3) -0.2239(2) 0.093 Uiso 1 1 d R
C19 C 0.2663(4) 0.1408(3) -0.0853(3) 0.0804(13) Uani 1 1 d .
H19A H 0.3167(4) 0.1044(3) -0.1249(3) 0.121 Uiso 1 1 d R
H19B H 0.1555(4) 0.1666(3) -0.1001(3) 0.121 Uiso 1 1 d R
H19C H 0.2722(4) 0.0996(3) -0.0262(3) 0.121 Uiso 1 1 d R
C20 C 0.0334(3) 0.19246(19) 0.37534(15) 0.0284(6) Uani 1 1 d .
C21 C 0.1011(3) 0.0896(2) 0.40418(18) 0.0415(7) Uani 1 1 d .
H21A H 0.0582(3) 0.0620(2) 0.46151(18) 0.062 Uiso 1 1 d R
H21B H 0.2161(3) 0.0801(2) 0.40635(18) 0.062 Uiso 1 1 d R
H21C H 0.0740(3) 0.0590(2) 0.36345(18) 0.062 Uiso 1 1 d R
C22 C -0.1460(3) 0.19148(19) 0.49411(15) 0.0307(6) Uani 1 1 d .
C23 C -0.2926(3) 0.1671(2) 0.49386(17) 0.0359(6) Uani 1 1 d .
C24 C -0.3665(3) 0.1323(2) 0.57245(19) 0.0444(7) Uani 1 1 d .
H24 H -0.4654(3) 0.1147(2) 0.57338(19) 0.053 Uiso 1 1 d R
C25 C -0.2988(4) 0.1231(2) 0.64918(18) 0.0478(8) Uani 1 1 d .
H25 H -0.3508(4) 0.0991(2) 0.70240(18) 0.057 Uiso 1 1 d R
C26 C -0.1555(4) 0.1485(2) 0.64780(18) 0.0459(8) Uani 1 1 d .
H26 H -0.1099(4) 0.1421(2) 0.70084(18) 0.055 Uiso 1 1 d R
C27 C -0.0755(3) 0.1833(2) 0.57186(17) 0.0378(7) Uani 1 1 d .
C28 C -0.3709(3) 0.1787(2) 0.41016(18) 0.0469(8) Uani 1 1 d .
H28 H -0.3149(3) 0.2193(2) 0.36246(18) 0.056 Uiso 1 1 d R
C29 C -0.3536(4) 0.0831(3) 0.3921(2) 0.0773(12) Uani 1 1 d .
H29A H -0.2414(4) 0.0553(3) 0.3877(2) 0.116 Uiso 1 1 d R
H29B H -0.4042(4) 0.0917(3) 0.3380(2) 0.116 Uiso 1 1 d R
H29C H -0.4041(4) 0.0412(3) 0.4393(2) 0.116 Uiso 1 1 d R
C30 C -0.5429(4) 0.2265(3) 0.4101(2) 0.0677(11) Uani 1 1 d .
H30A H -0.6049(4) 0.1816(3) 0.4458(2) 0.102 Uiso 1 1 d R
H30B H -0.5807(4) 0.2483(3) 0.3511(2) 0.102 Uiso 1 1 d R
H30C H -0.5547(4) 0.2806(3) 0.4335(2) 0.102 Uiso 1 1 d R
C31 C 0.0816(3) 0.2137(2) 0.56981(19) 0.0478(8) Uani 1 1 d .
H31 H 0.1500(3) 0.1907(2) 0.52451(19) 0.057 Uiso 1 1 d R
C32 C 0.0598(4) 0.3205(3) 0.5435(2) 0.0666(10) Uani 1 1 d .
H32A H -0.0122(4) 0.3458(3) 0.5848(2) 0.100 Uiso 1 1 d R
H32B H 0.0153(4) 0.3462(3) 0.4860(2) 0.100 Uiso 1 1 d R
H32C H 0.1621(4) 0.3383(3) 0.5426(2) 0.100 Uiso 1 1 d R
C33 C 0.1693(4) 0.1713(3) 0.6539(2) 0.0731(12) Uani 1 1 d .
H33A H 0.2756(4) 0.1853(3) 0.6455(2) 0.110 Uiso 1 1 d R
H33B H 0.1768(4) 0.1028(3) 0.6720(2) 0.110 Uiso 1 1 d R
H33C H 0.1118(4) 0.1986(3) 0.6982(2) 0.110 Uiso 1 1 d R
C34 C 0.1123(3) 0.5060(2) 0.18128(18) 0.0369(7) Uani 1 1 d .
H34A H 0.0007(3) 0.5288(2) 0.19622(18) 0.044 Uiso 1 1 d R
H34B H 0.1270(3) 0.5317(2) 0.11835(18) 0.044 Uiso 1 1 d R
C35 C 0.2190(3) 0.5464(2) 0.22756(18) 0.0403(7) Uani 1 1 d .
C36 C 0.1928(4) 0.5108(3) 0.3246(2) 0.0564(9) Uani 1 1 d .
H36A H 0.2242(4) 0.4419(3) 0.3429(2) 0.085 Uiso 1 1 d R
H36B H 0.0810(4) 0.5294(3) 0.3394(2) 0.085 Uiso 1 1 d R
H36C H 0.2564(4) 0.5382(3) 0.3538(2) 0.085 Uiso 1 1 d R
C37 C 0.1709(4) 0.6542(2) 0.1998(3) 0.0623(10) Uani 1 1 d .
H37A H 0.0623(4) 0.6730(2) 0.2198(3) 0.093 Uiso 1 1 d R
H37B H 0.1777(4) 0.6776(2) 0.1370(3) 0.093 Uiso 1 1 d R
H37C H 0.2418(4) 0.6810(2) 0.2252(3) 0.093 Uiso 1 1 d R
C38 C 0.3911(3) 0.5176(2) 0.19955(17) 0.0371(7) Uani 1 1 d .
C39 C 0.5021(3) 0.4563(2) 0.2555(2) 0.0524(9) Uani 1 1 d .
H39 H 0.4714(3) 0.4320(2) 0.3139(2) 0.063 Uiso 1 1 d R
C40 C 0.6565(4) 0.4291(3) 0.2294(2) 0.0653(10) Uani 1 1 d .
H40 H 0.7297(4) 0.3862(3) 0.2697(2) 0.078 Uiso 1 1 d R
C41 C 0.7047(4) 0.4636(3) 0.1459(2) 0.0633(10) Uani 1 1 d .
H41 H 0.8108(4) 0.4456(3) 0.1276(2) 0.076 Uiso 1 1 d R
C42 C 0.5955(4) 0.5253(3) 0.0887(2) 0.0592(10) Uani 1 1 d .
H42 H 0.6265(4) 0.5496(3) 0.0304(2) 0.071 Uiso 1 1 d R
C43 C 0.4413(3) 0.5519(2) 0.11541(19) 0.0487(8) Uani 1 1 d .
H43 H 0.3685(3) 0.5950(2) 0.07504(19) 0.058 Uiso 1 1 d R
C44 C 0.6229(5) 0.4423(4) 0.4715(4) 0.0910(15) Uani 1 1 d .
D44 D 0.7094 0.4032 0.4512 0.109 Uiso 1 1 d R
C45 C 0.5885(6) 0.5372(5) 0.4322(3) 0.0932(15) Uani 1 1 d .
D45 D 0.6505 0.5631 0.3837 0.112 Uiso 1 1 d R
C46 C 0.4677(8) 0.5946(3) 0.4608(4) 0.0887(15) Uani 1 1 d .
D46 D 0.4471 0.6605 0.4335 0.106 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
D D 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
C1 N1 C5 117.5(2) .
C6 N2 C8 120.9(2) .
C20 N3 C22 121.9(2) .
N1 C1 C2 122.8(2) .
N1 C1 C6 115.9(2) .
C2 C1 C6 121.3(2) .
C3 C2 C1 120.3(2) .
C2 C3 C4 116.7(2) .
C2 C3 C34 122.5(2) .
C4 C3 C34 120.7(2) .
C3 C4 C5 120.4(2) .
N1 C5 C4 122.3(2) .
N1 C5 C20 116.6(2) .
C4 C5 C20 121.1(2) .
N2 C6 C1 117.5(2) .
N2 C6 C7 125.6(2) .
C1 C6 C7 116.9(2) .
H7C C7 H7B 109.5 .
H7C C7 H7A 109.5 .
H7B C7 H7A 109.5 .
C13 C8 C9 120.8(2) .
C13 C8 N2 119.8(2) .
C9 C8 N2 119.3(2) .
C10 C9 C8 118.3(2) .
C10 C9 C14 119.9(2) .
C8 C9 C14 121.7(2) .
C11 C10 C9 121.7(3) .
C10 C11 C12 119.3(3) .
C11 C12 C13 121.6(2) .
C12 C13 C8 118.2(2) .
C12 C13 C17 119.9(2) .
C8 C13 C17 121.8(2) .
C16 C14 C15 109.4(3) .
C16 C14 C9 112.1(3) .
C15 C14 C9 109.4(3) .
C13 C17 C18 111.8(2) .
C13 C17 C19 110.2(3) .
C18 C17 C19 110.1(3) .
N3 C20 C21 125.8(2) .
N3 C20 C5 116.6(2) .
C21 C20 C5 117.5(2) .
C23 C22 C27 121.3(2) .
C23 C22 N3 119.0(2) .
C27 C22 N3 119.1(2) .
C24 C23 C22 118.3(2) .
C24 C23 C28 120.3(2) .
C22 C23 C28 121.4(2) .
C25 C24 C23 121.2(3) .
C26 C25 C24 119.5(3) .
C25 C26 C27 122.3(3) .
C26 C27 C22 117.4(2) .
C26 C27 C31 122.5(2) .
C22 C27 C31 120.0(2) .
C30 C28 C23 112.2(2) .
C30 C28 C29 110.4(3) .
C23 C28 C29 110.5(3) .
C32 C31 C33 110.3(3) .
C32 C31 C27 111.0(3) .
C33 C31 C27 113.7(3) .
C3 C34 C35 115.1(2) .
C36 C35 C38 112.4(2) .
C36 C35 C37 108.9(3) .
C38 C35 C37 109.1(2) .
C36 C35 C34 109.2(2) .
C38 C35 C34 108.8(2) .
C37 C35 C34 108.4(2) .
C39 C38 C43 116.8(3) .
C39 C38 C35 122.4(3) .
C43 C38 C35 120.8(3) .
C38 C39 C40 122.2(3) .
C41 C40 C39 120.4(3) .
C40 C41 C42 118.4(3) .
C41 C42 C43 120.7(3) .
C38 C43 C42 121.5(3) .
C46 C44 C45 119.1(5) 2_666
C46 C44 D44 120.7 2_666
C45 C44 D44 120.2 .
C46 C45 C44 121.4(5) .
C46 C45 D45 119.4 .
C44 C45 D45 119.2 .
C44 C46 C45 119.6(5) 2_666
C44 C46 D46 120.3 2_666
C45 C46 D46 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.343(3) .
N1 C5 1.351(3) .
N2 C6 1.272(3) .
N2 C8 1.430(3) .
N3 C20 1.281(3) .
N3 C22 1.429(3) .
C1 C2 1.390(4) .
C1 C6 1.499(3) .
C2 H2 0.9499 .
C2 C3 1.387(3) .
C3 C4 1.391(3) .
C3 C34 1.504(4) .
C4 H4 0.9499 .
C4 C5 1.391(4) .
C5 C20 1.489(3) .
C6 C7 1.505(4) .
C7 H7C 0.9797 .
C7 H7B 0.9799 .
C7 H7A 0.9799 .
C8 C13 1.400(3) .
C8 C9 1.404(4) .
C9 C10 1.387(4) .
C9 C14 1.535(4) .
C10 H10 0.9498 .
C10 C11 1.373(4) .
C11 H11 0.9499 .
C11 C12 1.379(4) .
C12 H12 0.9498 .
C12 C13 1.389(4) .
C13 C17 1.528(4) .
C14 H14 1.0000 .
C14 C16 1.513(6) .
C14 C15 1.533(6) .
C15 H15C 0.9796 .
C15 H15B 0.9798 .
C15 H15A 0.9800 .
C16 H16B 0.9798 .
C16 H16A 0.9798 .
C16 H16C 0.9800 .
C17 H17 0.9999 .
C17 C18 1.528(4) .
C17 C19 1.528(5) .
C18 H18A 0.9797 .
C18 H18B 0.9798 .
C18 H18C 0.9799 .
C19 H19C 0.9797 .
C19 H19B 0.9798 .
C19 H19A 0.9799 .
C20 C21 1.488(4) .
C21 H21C 0.9798 .
C21 H21B 0.9799 .
C21 H21A 0.9799 .
C22 C23 1.399(3) .
C22 C27 1.413(3) .
C23 C24 1.389(4) .
C23 C28 1.521(4) .
C24 H24 0.9499 .
C24 C25 1.382(4) .
C25 H25 0.9499 .
C25 C26 1.376(4) .
C26 H26 0.9497 .
C26 C27 1.382(4) .
C27 C31 1.525(4) .
C28 H28 0.9999 .
C28 C30 1.513(4) .
C28 C29 1.529(5) .
C29 H29B 0.9797 .
C29 H29A 0.9799 .
C29 H29C 0.9799 .
C30 H30C 0.9797 .
C30 H30B 0.9797 .
C30 H30A 0.9799 .
C31 H31 1.0000 .
C31 C32 1.518(5) .
C31 C33 1.522(4) .
C32 H32B 0.9797 .
C32 H32C 0.9799 .
C32 H32A 0.9800 .
C33 H33B 0.9796 .
C33 H33C 0.9799 .
C33 H33A 0.9799 .
C34 H34B 0.9898 .
C34 H34A 0.9900 .
C34 C35 1.558(4) .
C35 C36 1.524(4) .
C35 C38 1.531(4) .
C35 C37 1.532(4) .
C36 H36A 0.9796 .
C36 H36C 0.9798 .
C36 H36B 0.9800 .
C37 H37C 0.9798 .
C37 H37B 0.9798 .
C37 H37A 0.9800 .
C38 C39 1.376(4) .
C38 C43 1.382(4) .
C39 H39 0.9499 .
C39 C40 1.382(4) .
C40 H40 0.9496 .
C40 C41 1.368(5) .
C41 H41 0.9500 .
C41 C42 1.378(5) .
C42 H42 0.9499 .
C42 C43 1.382(4) .
C43 H43 0.9496 .
C44 C46 1.349(7) 2_666
C44 C45 1.367(7) .
C44 D44 0.9499 .
C45 C46 1.351(7) .
C45 D45 0.9500 .
C46 C44 1.349(7) 2_666
C46 D46 0.9496 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 0.6(3) . .
C5 N1 C1 C6 -179.51(18) . .
N1 C1 C2 C3 -1.6(4) . .
C6 C1 C2 C3 178.4(2) . .
C1 C2 C3 C4 0.9(3) . .
C1 C2 C3 C34 178.4(2) . .
C2 C3 C4 C5 0.7(3) . .
C34 C3 C4 C5 -176.8(2) . .
C1 N1 C5 C4 1.2(3) . .
C1 N1 C5 C20 -176.82(18) . .
C3 C4 C5 N1 -1.8(3) . .
C3 C4 C5 C20 176.08(19) . .
C8 N2 C6 C1 179.25(19) . .
C8 N2 C6 C7 -1.3(4) . .
N1 C1 C6 N2 -177.4(2) . .
C2 C1 C6 N2 2.5(3) . .
N1 C1 C6 C7 3.0(3) . .
C2 C1 C6 C7 -177.0(2) . .
C6 N2 C8 C13 95.9(3) . .
C6 N2 C8 C9 -88.8(3) . .
C13 C8 C9 C10 -4.0(4) . .
N2 C8 C9 C10 -179.2(3) . .
C13 C8 C9 C14 173.8(3) . .
N2 C8 C9 C14 -1.5(4) . .
C8 C9 C10 C11 1.6(5) . .
C9 C10 C11 C12 1.3(5) . .
C11 C12 C13 C8 -0.4(5) . .
C11 C12 C13 C17 178.4(3) . .
C9 C8 C13 C12 3.4(4) . .
N2 C8 C13 C12 178.6(3) . .
C9 C8 C13 C17 -175.3(3) . .
N2 C8 C13 C17 -0.1(4) . .
C10 C9 C14 C16 -56.2(4) . .
C8 C9 C14 C16 126.1(3) . .
C10 C9 C14 C15 65.2(4) . .
C8 C9 C14 C15 -112.5(3) . .
C12 C13 C17 C18 -52.7(4) . .
C8 C13 C17 C18 126.0(3) . .
C12 C13 C17 C19 70.1(4) . .
C8 C13 C17 C19 -111.2(3) . .
C22 N3 C20 C21 1.6(4) . .
C22 N3 C20 C5 -175.61(19) . .
N1 C5 C20 N3 -172.02(19) . .
C4 C5 C20 N3 9.9(3) . .
N1 C5 C20 C21 10.5(3) . .
C4 C5 C20 C21 -167.5(2) . .
C20 N3 C22 C23 -101.1(3) . .
C20 N3 C22 C27 87.3(3) . .
C27 C22 C23 C24 -1.4(4) . .
N3 C22 C23 C24 -172.9(3) . .
C27 C22 C23 C28 178.2(3) . .
N3 C22 C23 C28 6.7(4) . .
C22 C23 C24 C25 0.9(4) . .
C28 C23 C24 C25 -178.7(3) . .
H24 C24 C25 C26 180.0(2) . .
C23 C24 C25 C26 -0.2(5) . .
H25 C25 C26 C27 179.7(2) . .
C24 C25 C26 C27 -0.1(5) . .
H26 C26 C27 C22 179.66(18) . .
C25 C26 C27 C22 -0.4(5) . .
C25 C26 C27 C31 178.6(3) . .
C23 C22 C27 C26 1.2(4) . .
N3 C22 C27 C26 172.6(3) . .
C23 C22 C27 C31 -177.8(3) . .
N3 C22 C27 C31 -6.4(4) . .
C24 C23 C28 C30 46.8(4) . .
C22 C23 C28 C30 -132.8(3) . .
C24 C23 C28 C29 -76.9(4) . .
C22 C23 C28 C29 103.5(3) . .
C26 C27 C31 C32 -104.3(3) . .
C22 C27 C31 C32 74.6(3) . .
C26 C27 C31 C33 20.8(4) . .
C22 C27 C31 C33 -160.3(3) . .
C2 C3 C34 C35 -90.8(3) . .
C4 C3 C34 C35 86.5(3) . .
C3 C34 C35 C36 -60.5(3) . .
C3 C34 C35 C38 62.5(3) . .
C3 C34 C35 C37 -179.0(2) . .
C36 C35 C38 C39 7.9(4) . .
C37 C35 C38 C39 128.7(3) . .
C34 C35 C38 C39 -113.2(3) . .
C36 C35 C38 C43 -172.9(3) . .
C37 C35 C38 C43 -52.1(4) . .
C34 C35 C38 C43 66.0(3) . .
C43 C38 C39 C40 -0.6(5) . .
C35 C38 C39 C40 178.7(3) . .
C38 C39 C40 C41 0.7(5) . .
H40 C40 C41 C42 179.6(2) . .
C39 C40 C41 C42 -0.6(5) . .
H41 C41 C42 C43 -179.6(2) . .
C40 C41 C42 C43 0.5(5) . .
C39 C38 C43 C42 0.4(5) . .
C35 C38 C43 C42 -178.8(3) . .
H42 C42 C43 C38 179.5(2) . .
C41 C42 C43 C38 -0.4(5) . .
C46 C44 C45 C46 1.0(7) 2_666 .
C44 C45 C46 C44 -1.0(7) . 2_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139103798
