#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/16/7051638.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_7051638
loop_
_publ_author_name
'Tidmarsh, Ian S.'
'Taylor, Brian F.'
'Hardie, Michaele J.'
'Russo, Luca'
'Clegg, William'
'Ward, Michael D.'
_publ_section_title
;
 Further investigations into tetrahedral M4L6 cage complexes containing
 guest anions: new structures and NMR spectroscopic studies
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              366
_journal_paper_doi               10.1039/b816864d
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C32 H24 N6'
_chemical_formula_weight         492.57
_chemical_name_systematic
;
?
;
_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                98.106(6)
_cell_angle_beta                 98.719(6)
_cell_angle_gamma                100.454(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7446(9)
_cell_length_b                   11.5028(11)
_cell_length_c                   11.7836(11)
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.32
_cell_volume                     1264.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20069
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0394
_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)+(0.0442P)²+0.3739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                4085
_reflns_number_total             5148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816864d.txt
_cod_data_source_block           imw1045p-1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051638
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
N11 N 0.45386(13) 0.22504(11) 0.98104(10) 0.0287(3) Uani 1 1 d . . .
C12 C 0.39431(14) 0.31510(13) 0.94938(11) 0.0236(3) Uani 1 1 d . . .
C13 C 0.27946(16) 0.34763(14) 0.99394(12) 0.0283(3) Uani 1 1 d . . .
H13 H 0.2407 0.4123 0.9703 0.034 Uiso 1 1 calc R . .
C14 C 0.22293(17) 0.28389(15) 1.07328(12) 0.0337(4) Uani 1 1 d . . .
H14 H 0.1441 0.3037 1.1044 0.040 Uiso 1 1 calc R . .
C15 C 0.28289(17) 0.19093(14) 1.10652(12) 0.0332(4) Uani 1 1 d . . .
H15 H 0.2460 0.1454 1.1605 0.040 Uiso 1 1 calc R . .
C16 C 0.39810(17) 0.16597(14) 1.05915(12) 0.0319(3) Uani 1 1 d . . .
H16 H 0.4402 0.1032 1.0835 0.038 Uiso 1 1 calc R . .
N21 N 0.48282(12) 0.50479(10) 0.74754(9) 0.0220(3) Uani 1 1 d . . .
N22 N 0.39697(12) 0.46320(10) 0.81945(9) 0.0234(3) Uani 1 1 d . . .
C23 C 0.45805(14) 0.37995(12) 0.86401(11) 0.0226(3) Uani 1 1 d . . .
C24 C 0.58239(15) 0.36887(13) 0.82070(12) 0.0265(3) Uani 1 1 d . . .
H24 H 0.6442 0.3163 0.8387 0.032 Uiso 1 1 calc R . .
C25 C 0.59491(15) 0.45046(13) 0.74687(12) 0.0258(3) Uani 1 1 d . . .
H25 H 0.6686 0.4661 0.7033 0.031 Uiso 1 1 calc R . .
C26 C 0.45174(15) 0.60167(12) 0.68748(11) 0.0246(3) Uani 1 1 d . . .
H26A H 0.5374 0.6369 0.6585 0.029 Uiso 1 1 calc R . .
H26B H 0.4307 0.6652 0.7441 0.029 Uiso 1 1 calc R . .
C31 C 0.28064(14) 0.44592(12) 0.53319(11) 0.0211(3) Uani 1 1 d . . .
H31 H 0.3258 0.3866 0.5619 0.025 Uiso 1 1 calc R . .
C32 C 0.32771(14) 0.56320(12) 0.58545(11) 0.0209(3) Uani 1 1 d . . .
C33 C 0.25965(14) 0.65452(12) 0.54346(11) 0.0212(3) Uani 1 1 d . . .
C34 C 0.14877(14) 0.62216(12) 0.45124(11) 0.0217(3) Uani 1 1 d . . .
H34 H 0.1045 0.6828 0.4243 0.026 Uiso 1 1 calc R . .
C35 C 0.09712(14) 0.50076(12) 0.39396(11) 0.0201(3) Uani 1 1 d . . .
C36 C 0.16475(14) 0.40966(12) 0.43602(11) 0.0201(3) Uani 1 1 d . . .
C41 C -0.17687(15) 0.31262(13) 0.14372(11) 0.0253(3) Uani 1 1 d . . .
H41 H -0.2233 0.3713 0.1151 0.030 Uiso 1 1 calc R . .
C42 C -0.21913(15) 0.19559(14) 0.09073(12) 0.0280(3) Uani 1 1 d . . .
H42 H -0.2943 0.1736 0.0253 0.034 Uiso 1 1 calc R . .
C43 C -0.15206(16) 0.10588(14) 0.13225(12) 0.0290(3) Uani 1 1 d . . .
H43 H -0.1823 0.0247 0.0941 0.035 Uiso 1 1 calc R . .
C44 C -0.04437(15) 0.13588(13) 0.22673(12) 0.0257(3) Uani 1 1 d . . .
H44 H -0.0011 0.0749 0.2541 0.031 Uiso 1 1 calc R . .
C45 C 0.00420(14) 0.25712(12) 0.28491(11) 0.0214(3) Uani 1 1 d . . .
C46 C -0.06277(14) 0.34827(12) 0.24253(11) 0.0215(3) Uani 1 1 d . . .
C51 C 0.11690(14) 0.29027(12) 0.38100(11) 0.0211(3) Uani 1 1 d . . .
H51 H 0.1612 0.2302 0.4089 0.025 Uiso 1 1 calc R . .
C52 C -0.01502(14) 0.46777(12) 0.29816(11) 0.0217(3) Uani 1 1 d . . .
H52 H -0.0595 0.5279 0.2705 0.026 Uiso 1 1 calc R . .
N61 N 0.88496(12) 1.04853(10) 0.58404(10) 0.0254(3) Uani 1 1 d . . .
C62 C 0.78321(15) 1.03415(12) 0.64930(11) 0.0233(3) Uani 1 1 d . . .
C63 C 0.80096(16) 1.09647(13) 0.76314(12) 0.0285(3) Uani 1 1 d . . .
H63 H 0.7264 1.0858 0.8065 0.034 Uiso 1 1 calc R . .
C64 C 0.92948(16) 1.17417(14) 0.81162(13) 0.0331(4) Uani 1 1 d . . .
H64 H 0.9446 1.2169 0.8891 0.040 Uiso 1 1 calc R . .
C65 C 1.03540(16) 1.18851(13) 0.74540(13) 0.0308(3) Uani 1 1 d . . .
H65 H 1.1245 1.2409 0.7764 0.037 Uiso 1 1 calc R . .
C66 C 1.00807(15) 1.12442(13) 0.63266(12) 0.0272(3) Uani 1 1 d . . .
H66 H 1.0807 1.1349 0.5873 0.033 Uiso 1 1 calc R . .
N71 N 0.44781(12) 0.83441(10) 0.57079(9) 0.0218(3) Uani 1 1 d . . .
N72 N 0.54904(12) 0.91260(10) 0.65160(9) 0.0229(3) Uani 1 1 d . . .
C73 C 0.65181(14) 0.94729(12) 0.59240(11) 0.0219(3) Uani 1 1 d . . .
C74 C 0.61623(15) 0.89162(12) 0.47440(11) 0.0235(3) Uani 1 1 d . . .
H74 H 0.6715 0.9012 0.4152 0.028 Uiso 1 1 calc R . .
C75 C 0.48466(15) 0.82088(12) 0.46404(11) 0.0237(3) Uani 1 1 d . . .
H75 H 0.4293 0.7714 0.3949 0.028 Uiso 1 1 calc R . .
C76 C 0.30993(14) 0.78501(12) 0.59908(12) 0.0234(3) Uani 1 1 d . . .
H76A H 0.2394 0.8313 0.5709 0.028 Uiso 1 1 calc R . .
H76B H 0.3183 0.7927 0.6847 0.028 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 0.0000 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
_geom_angle_publ_flag
C16 N11 C12 117.08(13) . . ?
N11 C12 C13 122.82(13) . . ?
N11 C12 C23 116.32(12) . . ?
C13 C12 C23 120.86(13) . . ?
C14 C13 C12 118.77(14) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 119.05(15) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 118.28(13) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
N11 C16 C15 123.98(14) . . ?
N11 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
N22 N21 C25 112.09(11) . . ?
N22 N21 C26 119.48(11) . . ?
C25 N21 C26 128.34(12) . . ?
C23 N22 N21 104.39(11) . . ?
N22 C23 C24 111.48(12) . . ?
N22 C23 C12 120.10(12) . . ?
C24 C23 C12 128.42(12) . . ?
C25 C24 C23 104.77(12) . . ?
C25 C24 H24 127.6 . . ?
C23 C24 H24 127.6 . . ?
N21 C25 C24 107.26(12) . . ?
N21 C25 H25 126.4 . . ?
C24 C25 H25 126.4 . . ?
N21 C26 C32 114.10(11) . . ?
N21 C26 H26A 108.7 . . ?
C32 C26 H26A 108.7 . . ?
N21 C26 H26B 108.7 . . ?
C32 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C32 C31 C36 121.88(12) . . ?
C32 C31 H31 119.1 . . ?
C36 C31 H31 119.1 . . ?
C31 C32 C33 119.85(12) . . ?
C31 C32 C26 121.80(12) . . ?
C33 C32 C26 118.35(12) . . ?
C34 C33 C32 119.36(12) . . ?
C34 C33 C76 119.60(12) . . ?
C32 C33 C76 121.03(12) . . ?
C33 C34 C35 122.43(12) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C52 C35 C34 122.46(12) . . ?
C52 C35 C36 119.32(12) . . ?
C34 C35 C36 118.21(12) . . ?
C51 C36 C31 122.37(12) . . ?
C51 C36 C35 119.36(12) . . ?
C31 C36 C35 118.27(12) . . ?
C42 C41 C46 120.69(13) . . ?
C42 C41 H41 119.7 . . ?
C46 C41 H41 119.7 . . ?
C41 C42 C43 120.79(13) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.31(14) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 121.07(13) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C51 C45 C44 121.95(12) . . ?
C51 C45 C46 119.29(12) . . ?
C44 C45 C46 118.75(12) . . ?
C52 C46 C41 122.34(12) . . ?
C52 C46 C45 119.27(12) . . ?
C41 C46 C45 118.39(12) . . ?
C36 C51 C45 121.32(12) . . ?
C36 C51 H51 119.3 . . ?
C45 C51 H51 119.3 . . ?
C46 C52 C35 121.44(12) . . ?
C46 C52 H52 119.3 . . ?
C35 C52 H52 119.3 . . ?
C66 N61 C62 117.57(12) . . ?
N61 C62 C63 122.49(13) . . ?
N61 C62 C73 115.13(12) . . ?
C63 C62 C73 122.38(13) . . ?
C64 C63 C62 118.83(14) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C65 C64 C63 119.03(14) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C64 C65 C66 118.33(14) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 H65 120.8 . . ?
N61 C66 C65 123.74(14) . . ?
N61 C66 H66 118.1 . . ?
C65 C66 H66 118.1 . . ?
C75 N71 N72 112.29(11) . . ?
C75 N71 C76 126.48(11) . . ?
N72 N71 C76 120.83(11) . . ?
C73 N72 N71 104.08(10) . . ?
N72 C73 C74 111.72(12) . . ?
N72 C73 C62 121.54(12) . . ?
C74 C73 C62 126.74(12) . . ?
C75 C74 C73 104.68(12) . . ?
C75 C74 H74 127.7 . . ?
C73 C74 H74 127.7 . . ?
N71 C75 C74 107.22(12) . . ?
N71 C75 H75 126.4 . . ?
C74 C75 H75 126.4 . . ?
N71 C76 C33 110.77(11) . . ?
N71 C76 H76A 109.5 . . ?
C33 C76 H76A 109.5 . . ?
N71 C76 H76B 109.5 . . ?
C33 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
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
N11 C16 1.3409(19) . ?
N11 C12 1.3457(18) . ?
C12 C13 1.394(2) . ?
C12 C23 1.4788(19) . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N21 N22 1.3530(15) . ?
N21 C25 1.3537(18) . ?
N21 C26 1.4542(17) . ?
N22 C23 1.3420(17) . ?
C23 C24 1.4035(19) . ?
C24 C25 1.369(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C32 1.5222(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C32 1.3657(19) . ?
C31 C36 1.4362(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.4450(18) . ?
C33 C34 1.3678(19) . ?
C33 C76 1.5102(19) . ?
C34 C35 1.4266(19) . ?
C34 H34 0.9500 . ?
C35 C52 1.4026(18) . ?
C35 C36 1.4409(18) . ?
C36 C51 1.3959(19) . ?
C41 C42 1.362(2) . ?
C41 C46 1.4379(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.422(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.425(2) . ?
C44 H44 0.9500 . ?
C45 C51 1.4082(18) . ?
C45 C46 1.4393(18) . ?
C46 C52 1.3989(19) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
N61 C66 1.3416(18) . ?
N61 C62 1.3452(18) . ?
C62 C63 1.399(2) . ?
C62 C73 1.4745(19) . ?
C63 C64 1.388(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
N71 C75 1.3555(17) . ?
N71 N72 1.3567(16) . ?
N71 C76 1.4667(17) . ?
N72 C73 1.3394(18) . ?
C73 C74 1.4091(19) . ?
C74 C75 1.366(2) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N11 C12 C13 -0.1(2) . . . . ?
C16 N11 C12 C23 179.45(12) . . . . ?
N11 C12 C13 C14 -0.7(2) . . . . ?
C23 C12 C13 C14 179.70(13) . . . . ?
C12 C13 C14 C15 0.6(2) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C12 N11 C16 C15 1.2(2) . . . . ?
C14 C15 C16 N11 -1.3(2) . . . . ?
C25 N21 N22 C23 -0.34(14) . . . . ?
C26 N21 N22 C23 -177.21(11) . . . . ?
N21 N22 C23 C24 0.11(15) . . . . ?
N21 N22 C23 C12 179.01(11) . . . . ?
N11 C12 C23 N22 173.66(12) . . . . ?
C13 C12 C23 N22 -6.7(2) . . . . ?
N11 C12 C23 C24 -7.6(2) . . . . ?
C13 C12 C23 C24 171.97(14) . . . . ?
N22 C23 C24 C25 0.15(16) . . . . ?
C12 C23 C24 C25 -178.64(13) . . . . ?
N22 N21 C25 C24 0.45(16) . . . . ?
C26 N21 C25 C24 176.97(13) . . . . ?
C23 C24 C25 N21 -0.35(15) . . . . ?
N22 N21 C26 C32 -75.12(15) . . . . ?
C25 N21 C26 C32 108.58(15) . . . . ?
C36 C31 C32 C33 0.42(19) . . . . ?
C36 C31 C32 C26 -179.24(12) . . . . ?
N21 C26 C32 C31 -19.47(18) . . . . ?
N21 C26 C32 C33 160.87(11) . . . . ?
C31 C32 C33 C34 -0.22(19) . . . . ?
C26 C32 C33 C34 179.45(12) . . . . ?
C31 C32 C33 C76 -179.65(12) . . . . ?
C26 C32 C33 C76 0.02(18) . . . . ?
C32 C33 C34 C35 -0.14(19) . . . . ?
C76 C33 C34 C35 179.29(11) . . . . ?
C33 C34 C35 C52 -178.91(12) . . . . ?
C33 C34 C35 C36 0.30(19) . . . . ?
C32 C31 C36 C51 179.18(12) . . . . ?
C32 C31 C36 C35 -0.26(19) . . . . ?
C52 C35 C36 C51 -0.32(18) . . . . ?
C34 C35 C36 C51 -179.56(12) . . . . ?
C52 C35 C36 C31 179.13(11) . . . . ?
C34 C35 C36 C31 -0.11(17) . . . . ?
C46 C41 C42 C43 0.4(2) . . . . ?
C41 C42 C43 C44 0.4(2) . . . . ?
C42 C43 C44 C45 -0.7(2) . . . . ?
C43 C44 C45 C51 -178.72(13) . . . . ?
C43 C44 C45 C46 0.2(2) . . . . ?
C42 C41 C46 C52 179.04(13) . . . . ?
C42 C41 C46 C45 -0.84(19) . . . . ?
C51 C45 C46 C52 -0.38(18) . . . . ?
C44 C45 C46 C52 -179.34(12) . . . . ?
C51 C45 C46 C41 179.50(12) . . . . ?
C44 C45 C46 C41 0.55(18) . . . . ?
C31 C36 C51 C45 -179.18(12) . . . . ?
C35 C36 C51 C45 0.25(19) . . . . ?
C44 C45 C51 C36 179.02(12) . . . . ?
C46 C45 C51 C36 0.10(19) . . . . ?
C41 C46 C52 C35 -179.56(12) . . . . ?
C45 C46 C52 C35 0.32(19) . . . . ?
C34 C35 C52 C46 179.24(12) . . . . ?
C36 C35 C52 C46 0.03(19) . . . . ?
C66 N61 C62 C63 1.20(19) . . . . ?
C66 N61 C62 C73 -178.43(11) . . . . ?
N61 C62 C63 C64 -1.4(2) . . . . ?
C73 C62 C63 C64 178.17(13) . . . . ?
C62 C63 C64 C65 0.7(2) . . . . ?
C63 C64 C65 C66 0.2(2) . . . . ?
C62 N61 C66 C65 -0.3(2) . . . . ?
C64 C65 C66 N61 -0.4(2) . . . . ?
C75 N71 N72 C73 -0.51(14) . . . . ?
C76 N71 N72 C73 -173.77(11) . . . . ?
N71 N72 C73 C74 0.07(14) . . . . ?
N71 N72 C73 C62 179.74(11) . . . . ?
N61 C62 C73 N72 171.38(12) . . . . ?
C63 C62 C73 N72 -8.3(2) . . . . ?
N61 C62 C73 C74 -9.00(19) . . . . ?
C63 C62 C73 C74 171.37(13) . . . . ?
N72 C73 C74 C75 0.37(15) . . . . ?
C62 C73 C74 C75 -179.28(12) . . . . ?
N72 N71 C75 C74 0.76(15) . . . . ?
C76 N71 C75 C74 173.56(12) . . . . ?
C73 C74 C75 N71 -0.65(14) . . . . ?
C75 N71 C76 C33 46.50(17) . . . . ?
N72 N71 C76 C33 -141.26(11) . . . . ?
C34 C33 C76 N71 -108.26(14) . . . . ?
C32 C33 C76 N71 71.17(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652893
