#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052015.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_7052015
loop_
_publ_author_name
'Zheng, Zhanjiang'
'Elmkaddem, Mohammed Kamal'
'Fischmeister, Cédric'
'Roisnel, Thierry'
'Thomas, Christophe M.'
'Carpentier, Jean-François'
'Renaud, Jean-Luc'
_publ_section_title
;
 Synthesis of new dipyridinylamine and dipyridinylmethane ligands and
 their coordination chemistry with Mg(ii) and Zn(ii)
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2150
_journal_paper_doi               10.1039/b807258b
_journal_volume                  32
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H53 N3'
_chemical_formula_sum            'C40 H53 N3'
_chemical_formula_weight         575.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-09-07T18:18:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.069(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0788(16)
_cell_length_b                   16.3324(17)
_cell_length_c                   14.8509(17)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.78
_cell_measurement_wavelength     0.71073
_cell_volume                     3372.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34835
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0523P)²+0.2331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.153
_reflns_number_gt                4676
_reflns_number_total             7758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807258b.txt
_cod_data_source_block           job3
_cod_original_cell_volume        3372.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7052015
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.34827(12) 0.09982(10) 0.25686(11) 0.0172(4) Uani 1 1 d . . .
N2 N 0.60152(12) -0.03925(10) 0.34665(11) 0.0182(4) Uani 1 1 d . . .
N3 N 0.47073(13) 0.03900(10) 0.36043(12) 0.0199(4) Uani 1 1 d . . .
HN3 H 0.4862(19) 0.0197(16) 0.4200(18) 0.05 Uiso 1 1 d . . .
C4 C 0.22580(14) 0.15668(12) 0.14210(13) 0.0156(4) Uani 1 1 d . . .
C5 C 0.16838(15) 0.20204(13) -0.04150(13) 0.0190(5) Uani 1 1 d . . .
C6 C 0.88101(15) -0.23500(12) 0.43819(13) 0.0170(4) Uani 1 1 d . . .
C7 C 0.90460(15) -0.15668(12) 0.41065(13) 0.0173(4) Uani 1 1 d . . .
H7 H 0.9697 -0.1392 0.4229 0.021 Uiso 1 1 calc R . .
C8 C 0.78565(15) -0.25787(12) 0.42002(13) 0.0191(5) Uani 1 1 d . . .
H8 H 0.7684 -0.3107 0.4389 0.023 Uiso 1 1 calc R . .
C9 C 0.17414(15) 0.12017(12) -0.01555(13) 0.0192(5) Uani 1 1 d . . .
H9 H 0.1579 0.0793 -0.0609 0.023 Uiso 1 1 calc R . .
C10 C 0.19051(15) 0.26069(12) 0.02653(13) 0.0191(5) Uani 1 1 d . . .
H10 H 0.1861 0.317 0.0102 0.023 Uiso 1 1 calc R . .
C11 C 0.21906(15) 0.23974(12) 0.11813(13) 0.0165(4) Uani 1 1 d . . .
C12 C 0.61039(15) -0.23811(12) 0.35837(14) 0.0210(5) Uani 1 1 d . . .
H12 H 0.5718 -0.1996 0.3147 0.025 Uiso 1 1 calc R . .
C13 C 0.71343(15) -0.20758(12) 0.37548(13) 0.0173(5) Uani 1 1 d . . .
C14 C 0.65624(15) -0.06233(13) 0.20449(14) 0.0217(5) Uani 1 1 d . . .
H14 H 0.6998 -0.0886 0.1711 0.026 Uiso 1 1 calc R . .
C15 C 0.52145(15) 0.02556(12) 0.20981(14) 0.0213(5) Uani 1 1 d . . .
H15 H 0.4727 0.0614 0.1812 0.026 Uiso 1 1 calc R . .
C16 C 0.66335(14) -0.07439(12) 0.29767(14) 0.0174(4) Uani 1 1 d . . .
C17 C 0.32294(16) 0.07514(12) 0.41071(14) 0.0198(5) Uani 1 1 d . . .
H17 H 0.3472 0.0552 0.47 0.024 Uiso 1 1 calc R . .
C18 C 0.19876(16) 0.13580(12) 0.30361(14) 0.0200(5) Uani 1 1 d . . .
H18 H 0.1359 0.1581 0.2889 0.024 Uiso 1 1 calc R . .
C19 C 0.37863(15) 0.07195(12) 0.34091(14) 0.0174(4) Uani 1 1 d . . .
C20 C 0.20890(16) 0.00561(12) 0.09813(14) 0.0208(5) Uani 1 1 d . . .
H20 H 0.2305 0.0011 0.1654 0.025 Uiso 1 1 calc R . .
C21 C 0.13657(16) 0.22488(13) -0.14095(13) 0.0219(5) Uani 1 1 d . . .
H21 H 0.1487 0.1763 -0.1785 0.026 Uiso 1 1 calc R . .
C22 C 0.20292(15) 0.09583(12) 0.07481(13) 0.0175(5) Uani 1 1 d . . .
C23 C 0.24005(15) 0.30746(12) 0.18901(14) 0.0187(5) Uani 1 1 d . . .
H23 H 0.2657 0.2812 0.2487 0.022 Uiso 1 1 calc R . .
C24 C 0.73867(14) -0.12910(12) 0.34845(13) 0.0156(4) Uani 1 1 d . . .
C25 C 0.53142(15) 0.00850(12) 0.30246(13) 0.0176(5) Uani 1 1 d . . .
C26 C 0.83529(15) -0.10360(12) 0.36576(13) 0.0167(4) Uani 1 1 d . . .
C27 C 0.95534(15) -0.29173(12) 0.49078(14) 0.0205(5) Uani 1 1 d . . .
H27 H 0.9299 -0.3488 0.4817 0.025 Uiso 1 1 calc R . .
C28 C 0.60094(17) -0.32397(14) 0.31641(16) 0.0304(6) Uani 1 1 d . . .
H28A H 0.5331 -0.3403 0.3061 0.046 Uiso 1 1 calc R . .
H28B H 0.6382 -0.3629 0.3581 0.046 Uiso 1 1 calc R . .
H28C H 0.6254 -0.3236 0.2582 0.046 Uiso 1 1 calc R . .
C29 C 0.86422(16) -0.01709(12) 0.34267(14) 0.0214(5) Uani 1 1 d . . .
H29 H 0.8143 0.004 0.2927 0.026 Uiso 1 1 calc R . .
C30 C 0.58523(16) -0.01171(13) 0.16100(14) 0.0236(5) Uani 1 1 d . . .
H30 H 0.5801 -0.0024 0.0973 0.028 Uiso 1 1 calc R . .
C31 C 0.31515(16) 0.36806(13) 0.16669(15) 0.0270(5) Uani 1 1 d . . .
H31A H 0.3261 0.41 0.2143 0.04 Uiso 1 1 calc R . .
H31B H 0.2922 0.3941 0.1078 0.04 Uiso 1 1 calc R . .
H31C H 0.3755 0.3391 0.1636 0.04 Uiso 1 1 calc R . .
C32 C 1.05256(16) -0.28996(13) 0.45885(15) 0.0262(5) Uani 1 1 d . . .
H32A H 1.0443 -0.3025 0.3936 0.039 Uiso 1 1 calc R . .
H32B H 1.095 -0.3308 0.4928 0.039 Uiso 1 1 calc R . .
H32C H 1.0811 -0.2354 0.4696 0.039 Uiso 1 1 calc R . .
C33 C 0.23264(16) 0.10771(12) 0.39146(14) 0.0223(5) Uani 1 1 d . . .
H33 H 0.1932 0.1112 0.4376 0.027 Uiso 1 1 calc R . .
C34 C 0.02961(17) 0.24252(15) -0.16029(15) 0.0308(6) Uani 1 1 d . . .
H34A H -0.0059 0.1959 -0.1407 0.046 Uiso 1 1 calc R . .
H34B H 0.0099 0.2514 -0.2258 0.046 Uiso 1 1 calc R . .
H34C H 0.0156 0.2917 -0.1269 0.046 Uiso 1 1 calc R . .
C35 C 0.56724(17) -0.23832(14) 0.44664(15) 0.0297(6) Uani 1 1 d . . .
H35A H 0.5006 -0.2578 0.434 0.045 Uiso 1 1 calc R . .
H35B H 0.5685 -0.1826 0.4714 0.045 Uiso 1 1 calc R . .
H35C H 0.605 -0.2747 0.4912 0.045 Uiso 1 1 calc R . .
C36 C 0.96070(17) -0.01375(14) 0.30911(17) 0.0330(6) Uani 1 1 d . . .
H36A H 0.9753 0.043 0.2948 0.05 Uiso 1 1 calc R . .
H36B H 0.958 -0.0474 0.2542 0.05 Uiso 1 1 calc R . .
H36C H 1.011 -0.0347 0.3567 0.05 Uiso 1 1 calc R . .
C37 C 0.25835(15) 0.13050(11) 0.23855(13) 0.0158(4) Uani 1 1 d . . .
C38 C 0.28336(18) -0.03800(13) 0.05135(16) 0.0306(6) Uani 1 1 d . . .
H38A H 0.2857 -0.0961 0.0683 0.046 Uiso 1 1 calc R . .
H38B H 0.3467 -0.0132 0.0706 0.046 Uiso 1 1 calc R . .
H38C H 0.2656 -0.0329 -0.0149 0.046 Uiso 1 1 calc R . .
C39 C 0.86383(19) 0.03822(13) 0.42577(16) 0.0336(6) Uani 1 1 d . . .
H39A H 0.8008 0.0352 0.4458 0.05 Uiso 1 1 calc R . .
H39B H 0.8767 0.0948 0.4095 0.05 Uiso 1 1 calc R . .
H39C H 0.9137 0.02 0.4753 0.05 Uiso 1 1 calc R . .
C40 C 0.11118(18) -0.03624(14) 0.07667(16) 0.0347(6) Uani 1 1 d . . .
H40A H 0.1179 -0.0943 0.093 0.052 Uiso 1 1 calc R . .
H40B H 0.0867 -0.0311 0.0114 0.052 Uiso 1 1 calc R . .
H40C H 0.0661 -0.0102 0.1118 0.052 Uiso 1 1 calc R . .
C41 C 0.96570(17) -0.27299(14) 0.59240(14) 0.0284(5) Uani 1 1 d . . .
H41A H 0.9023 -0.2749 0.6117 0.043 Uiso 1 1 calc R . .
H41B H 0.9935 -0.2183 0.6042 0.043 Uiso 1 1 calc R . .
H41C H 1.0079 -0.3138 0.6267 0.043 Uiso 1 1 calc R . .
C42 C 0.14744(17) 0.35211(13) 0.19999(15) 0.0265(5) Uani 1 1 d . . .
H42A H 0.1617 0.3952 0.246 0.04 Uiso 1 1 calc R . .
H42B H 0.1017 0.3132 0.2194 0.04 Uiso 1 1 calc R . .
H42C H 0.1193 0.3766 0.1416 0.04 Uiso 1 1 calc R . .
C43 C 0.1932(2) 0.29578(17) -0.17143(16) 0.0425(7) Uani 1 1 d . . .
H43A H 0.1701 0.3076 -0.2359 0.064 Uiso 1 1 calc R . .
H43B H 0.2616 0.2814 -0.1635 0.064 Uiso 1 1 calc R . .
H43C H 0.1845 0.3442 -0.1347 0.064 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
_geom_angle_publ_flag
C19 N1 C37 117.87(16) . . ?
C25 N2 C16 118.06(17) . . ?
C19 N3 C25 130.53(18) . . ?
C19 N3 HN3 113.5(16) . . ?
C25 N3 HN3 112.9(16) . . ?
C11 C4 C22 120.21(18) . . ?
C11 C4 C37 121.20(17) . . ?
C22 C4 C37 118.58(17) . . ?
C9 C5 C10 117.66(19) . . ?
C9 C5 C21 120.03(18) . . ?
C10 C5 C21 122.30(18) . . ?
C8 C6 C7 117.35(19) . . ?
C8 C6 C27 120.41(18) . . ?
C7 C6 C27 122.16(19) . . ?
C26 C7 C6 121.87(19) . . ?
C26 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C6 C8 C13 123.33(19) . . ?
C6 C8 H8 118.3 . . ?
C13 C8 H8 118.3 . . ?
C5 C9 C22 122.36(18) . . ?
C5 C9 H9 118.8 . . ?
C22 C9 H9 118.8 . . ?
C5 C10 C11 122.33(19) . . ?
C5 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C4 118.76(18) . . ?
C10 C11 C23 119.28(18) . . ?
C4 C11 C23 121.94(18) . . ?
C13 C12 C35 110.84(18) . . ?
C13 C12 C28 112.86(17) . . ?
C35 C12 C28 109.03(17) . . ?
C13 C12 H12 108 . . ?
C35 C12 H12 108 . . ?
C28 C12 H12 108 . . ?
C8 C13 C24 118.40(19) . . ?
C8 C13 C12 119.58(18) . . ?
C24 C13 C12 122.01(18) . . ?
C30 C14 C16 119.11(19) . . ?
C30 C14 H14 120.4 . . ?
C16 C14 H14 120.4 . . ?
C30 C15 C25 117.3(2) . . ?
C30 C15 H15 121.3 . . ?
C25 C15 H15 121.3 . . ?
N2 C16 C14 121.83(19) . . ?
N2 C16 C24 116.68(17) . . ?
C14 C16 C24 121.46(17) . . ?
C33 C17 C19 118.18(19) . . ?
C33 C17 H17 120.9 . . ?
C19 C17 H17 120.9 . . ?
C37 C18 C33 118.6(2) . . ?
C37 C18 H18 120.7 . . ?
C33 C18 H18 120.7 . . ?
N1 C19 N3 118.52(17) . . ?
N1 C19 C17 123.20(19) . . ?
N3 C19 C17 118.28(18) . . ?
C22 C20 C38 111.62(17) . . ?
C22 C20 C40 111.91(18) . . ?
C38 C20 C40 111.00(18) . . ?
C22 C20 H20 107.3 . . ?
C38 C20 H20 107.3 . . ?
C40 C20 H20 107.3 . . ?
C43 C21 C34 110.6(2) . . ?
C43 C21 C5 112.92(19) . . ?
C34 C21 C5 111.24(16) . . ?
C43 C21 H21 107.3 . . ?
C34 C21 H21 107.3 . . ?
C5 C21 H21 107.3 . . ?
C9 C22 C4 118.66(18) . . ?
C9 C22 C20 119.62(17) . . ?
C4 C22 C20 121.72(18) . . ?
C31 C23 C11 112.78(16) . . ?
C31 C23 C42 110.32(17) . . ?
C11 C23 C42 110.18(18) . . ?
C31 C23 H23 107.8 . . ?
C11 C23 H23 107.8 . . ?
C42 C23 H23 107.8 . . ?
C13 C24 C26 119.90(18) . . ?
C13 C24 C16 119.84(18) . . ?
C26 C24 C16 120.21(17) . . ?
N2 C25 C15 123.47(18) . . ?
N2 C25 N3 112.28(17) . . ?
C15 C25 N3 124.25(19) . . ?
C7 C26 C24 119.14(18) . . ?
C7 C26 C29 119.50(19) . . ?
C24 C26 C29 121.21(18) . . ?
C6 C27 C32 114.20(17) . . ?
C6 C27 C41 109.72(16) . . ?
C32 C27 C41 110.81(19) . . ?
C6 C27 H27 107.3 . . ?
C32 C27 H27 107.3 . . ?
C41 C27 H27 107.3 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C29 C26 113.04(17) . . ?
C36 C29 C39 111.12(19) . . ?
C26 C29 C39 109.31(17) . . ?
C36 C29 H29 107.7 . . ?
C26 C29 H29 107.7 . . ?
C39 C29 H29 107.7 . . ?
C14 C30 C15 120.16(19) . . ?
C14 C30 H30 119.9 . . ?
C15 C30 H30 119.9 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C18 119.59(19) . . ?
C17 C33 H33 120.2 . . ?
C18 C33 H33 120.2 . . ?
C21 C34 H34A 109.5 . . ?
C21 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C21 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C35 H35A 109.5 . . ?
C12 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C12 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C18 122.52(19) . . ?
N1 C37 C4 115.81(16) . . ?
C18 C37 C4 121.65(19) . . ?
C20 C38 H38A 109.5 . . ?
C20 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C20 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C29 C39 H39A 109.5 . . ?
C29 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C29 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C41 H41A 109.5 . . ?
C27 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C27 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C42 H42A 109.5 . . ?
C23 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C23 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21 C43 H43A 109.5 . . ?
C21 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C21 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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 C19 1.334(3) . ?
N1 C37 1.349(3) . ?
N2 C25 1.345(3) . ?
N2 C16 1.347(2) . ?
N3 C19 1.392(3) . ?
N3 C25 1.397(2) . ?
N3 HN3 0.93(3) . ?
C4 C11 1.402(3) . ?
C4 C22 1.410(3) . ?
C4 C37 1.496(3) . ?
C5 C9 1.390(3) . ?
C5 C10 1.391(3) . ?
C5 C21 1.521(3) . ?
C6 C8 1.379(3) . ?
C6 C7 1.399(3) . ?
C6 C27 1.519(3) . ?
C7 C26 1.394(3) . ?
C7 H7 0.95 . ?
C8 C13 1.391(3) . ?
C8 H8 0.95 . ?
C9 C22 1.397(3) . ?
C9 H9 0.95 . ?
C10 C11 1.399(3) . ?
C10 H10 0.95 . ?
C11 C23 1.523(3) . ?
C12 C13 1.517(3) . ?
C12 C35 1.529(3) . ?
C12 C28 1.532(3) . ?
C12 H12 1 . ?
C13 C24 1.405(3) . ?
C14 C30 1.377(3) . ?
C14 C16 1.386(3) . ?
C14 H14 0.95 . ?
C15 C30 1.381(3) . ?
C15 C25 1.389(3) . ?
C15 H15 0.95 . ?
C16 C24 1.497(3) . ?
C17 C33 1.366(3) . ?
C17 C19 1.396(3) . ?
C17 H17 0.95 . ?
C18 C37 1.379(3) . ?
C18 C33 1.394(3) . ?
C18 H18 0.95 . ?
C20 C22 1.513(3) . ?
C20 C38 1.523(3) . ?
C20 C40 1.524(3) . ?
C20 H20 1 . ?
C21 C43 1.515(3) . ?
C21 C34 1.516(3) . ?
C21 H21 1 . ?
C23 C31 1.522(3) . ?
C23 C42 1.525(3) . ?
C23 H23 1 . ?
C24 C26 1.407(3) . ?
C26 C29 1.524(3) . ?
C27 C32 1.518(3) . ?
C27 C41 1.524(3) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C36 1.520(3) . ?
C29 C39 1.530(3) . ?
C29 H29 1 . ?
C30 H30 0.95 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33 0.95 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652926
