#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304546.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_4304546
loop_
_publ_author_name
'Tünde Tunyogi'
'Andrea Deák'
'Gábor Tárkányi'
'Péter Király'
'Gábor Pálinkás'
_publ_contact_author_address
; Institute of Structural Chemistry,
  Chemical Research Center of the Hungarian Academy of Sciences,
  H-1525 Budapest,
  P.O.Box 17,
  Hungary
;
_publ_contact_author_email       deak@chemres.hu
_publ_contact_author_fax         00-36-1-438-1143
_publ_contact_author_name        'Andrea Deák'
_publ_contact_author_phone       00-36-1-438-1161/327
_publ_section_title
;
Solvent-Assisted Spontaneous Resolution of a 16-Membered Ring Containing
Gold(I) Showing Short Au...Au Aurophilic Interaction and a Figure-Eight
Conformation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2049
_journal_page_last               2055
_journal_paper_doi               10.1021/ic702059v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C72 H54 Au2 N2 O2 P4, 4(C2 H3 N), 2(N O3)'
_chemical_formula_sum            'C80 H66 Au2 N8 O8 P4'
_chemical_formula_weight         1785.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.665(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.985(5)
_cell_length_b                   15.655(3)
_cell_length_c                   22.109(4)
_cell_measurement_reflns_used    50512
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      3.05
_cell_volume                     7209(3)
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'R Axis Rapid'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1296
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55823
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.218
_exptl_absorpt_correction_T_max  0.4276
_exptl_absorpt_correction_T_min  0.4276
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboidal
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0555
_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)+(0.0000P)²+211.2432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                5402
_reflns_number_total             6358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702059v-file003_2.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4304546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Au1 Au 0.004608(17) 0.37233(2) 0.187020(16) 0.02479(14) Uani 1 1 d . . .
P1 P 0.07991(12) 0.47834(15) 0.18955(11) 0.0254(5) Uani 1 1 d . . .
P2 P 0.08452(11) 0.28095(14) 0.34716(11) 0.0247(5) Uani 1 1 d . . .
C1 C 0.1075(4) 0.5563(6) 0.2538(4) 0.0264(19) Uani 1 1 d . . .
C2 C 0.1067(5) 0.6450(6) 0.2388(5) 0.034(2) Uani 1 1 d . . .
H2 H 0.0863 0.6641 0.1963 0.041 Uiso 1 1 calc R . .
C3 C 0.1358(5) 0.7026(6) 0.2860(5) 0.035(2) Uani 1 1 d . . .
H3 H 0.1349 0.7617 0.2759 0.041 Uiso 1 1 calc R . .
C4 C 0.1662(5) 0.6764(6) 0.3481(5) 0.033(2) Uani 1 1 d . . .
H4 H 0.1849 0.7177 0.3802 0.040 Uiso 1 1 calc R . .
C5 C 0.1696(5) 0.5909(7) 0.3638(5) 0.033(2) Uani 1 1 d . . .
N1 N 0.2018(4) 0.5617(5) 0.4244(4) 0.038(2) Uani 1 1 d . . .
H1 H 0.2281 0.5960 0.4523 0.02(3) Uiso 1 1 calc R . .
C6 C 0.1932(5) 0.4791(7) 0.4416(5) 0.033(2) Uani 1 1 d . . .
C7 C 0.2170(5) 0.4486(7) 0.5051(5) 0.041(3) Uani 1 1 d . . .
H7 H 0.2414 0.4853 0.5382 0.050 Uiso 1 1 calc R . .
C8 C 0.2050(6) 0.3667(8) 0.5187(5) 0.045(3) Uani 1 1 d . . .
H8 H 0.2231 0.3466 0.5612 0.055 Uiso 1 1 calc R . .
C9 C 0.1676(5) 0.3118(7) 0.4729(5) 0.036(2) Uani 1 1 d . . .
H9 H 0.1587 0.2555 0.4839 0.044 Uiso 1 1 calc R . .
C10 C 0.1429(5) 0.3414(6) 0.4092(5) 0.029(2) Uani 1 1 d . . .
C11 C 0.1580(5) 0.4224(6) 0.3951(4) 0.029(2) Uani 1 1 d . . .
O1 O 0.1374(4) 0.4452(4) 0.3302(3) 0.0335(15) Uani 1 1 d . . .
C12 C 0.1369(5) 0.5319(6) 0.3167(4) 0.028(2) Uani 1 1 d . . .
C1A C 0.1540(5) 0.4422(6) 0.1786(5) 0.032(2) Uani 1 1 d . . .
C2A C 0.1540(6) 0.3721(7) 0.1401(6) 0.045(3) Uani 1 1 d . . .
H2A H 0.1159 0.3391 0.1242 0.054 Uiso 1 1 calc R . .
C3A C 0.2066(6) 0.3494(8) 0.1244(6) 0.048(3) Uani 1 1 d . . .
H3A H 0.2054 0.3007 0.0985 0.058 Uiso 1 1 calc R . .
C4A C 0.2614(6) 0.3974(7) 0.1465(6) 0.045(3) Uani 1 1 d . . .
H4A H 0.2982 0.3824 0.1353 0.054 Uiso 1 1 calc R . .
C5A C 0.2632(6) 0.4674(8) 0.1849(6) 0.048(3) Uani 1 1 d . . .
H5A H 0.3015 0.4999 0.2007 0.057 Uiso 1 1 calc R . .
C6A C 0.2093(5) 0.4901(7) 0.2003(5) 0.041(2) Uani 1 1 d . . .
H6A H 0.2104 0.5390 0.2261 0.049 Uiso 1 1 calc R . .
C1B C 0.0409(5) 0.5431(6) 0.1195(4) 0.028(2) Uani 1 1 d . . .
C2B C 0.0679(6) 0.5620(7) 0.0737(5) 0.044(3) Uani 1 1 d . . .
H2B H 0.1089 0.5393 0.0767 0.052 Uiso 1 1 calc R . .
C3B C 0.0362(7) 0.6139(10) 0.0230(6) 0.062(4) Uani 1 1 d . . .
H3B H 0.0550 0.6265 -0.0092 0.074 Uiso 1 1 calc R . .
C4B C -0.0227(7) 0.6475(9) 0.0192(6) 0.057(3) Uani 1 1 d . . .
H4B H -0.0443 0.6843 -0.0152 0.068 Uiso 1 1 calc R . .
C5B C -0.0499(6) 0.6283(8) 0.0639(6) 0.054(3) Uani 1 1 d . . .
H5B H -0.0906 0.6519 0.0608 0.065 Uiso 1 1 calc R . .
C6B C -0.0202(6) 0.5757(9) 0.1138(6) 0.051(3) Uani 1 1 d . . .
H6B H -0.0406 0.5612 0.1443 0.061 Uiso 1 1 calc R . .
C1C C 0.0695(5) 0.1850(6) 0.3856(5) 0.034(2) Uani 1 1 d . . .
C2C C 0.0227(5) 0.1866(7) 0.4149(5) 0.038(2) Uani 1 1 d . . .
H2C H -0.0023 0.2367 0.4125 0.046 Uiso 1 1 calc R . .
C3C C 0.0120(7) 0.1163(8) 0.4477(7) 0.058(3) Uani 1 1 d . . .
H3C H -0.0207 0.1173 0.4672 0.069 Uiso 1 1 calc R . .
C4C C 0.0494(9) 0.0445(9) 0.4518(9) 0.079(5) Uani 1 1 d . . .
H4C H 0.0434 -0.0034 0.4757 0.095 Uiso 1 1 calc R . .
C5C C 0.0949(8) 0.0417(9) 0.4219(8) 0.071(4) Uani 1 1 d . . .
H5C H 0.1193 -0.0090 0.4242 0.085 Uiso 1 1 calc R . .
C6C C 0.1060(6) 0.1101(7) 0.3889(6) 0.048(3) Uani 1 1 d . . .
H6C H 0.1379 0.1073 0.3684 0.057 Uiso 1 1 calc R . .
C1D C 0.1261(5) 0.2435(5) 0.2930(4) 0.026(2) Uani 1 1 d . . .
C2D C 0.0933(5) 0.1943(6) 0.2403(5) 0.036(2) Uani 1 1 d . . .
H2D H 0.0487 0.1837 0.2307 0.044 Uiso 1 1 calc R . .
C3D C 0.1263(6) 0.1611(7) 0.2023(6) 0.049(3) Uani 1 1 d . . .
H3D H 0.1042 0.1271 0.1663 0.058 Uiso 1 1 calc R . .
C4D C 0.1914(6) 0.1767(8) 0.2158(5) 0.046(3) Uani 1 1 d . . .
H4D H 0.2135 0.1539 0.1889 0.055 Uiso 1 1 calc R . .
C5D C 0.2241(5) 0.2248(8) 0.2679(6) 0.047(3) Uani 1 1 d . . .
H5D H 0.2687 0.2354 0.2776 0.056 Uiso 1 1 calc R . .
C6D C 0.1906(5) 0.2577(7) 0.3063(5) 0.036(2) Uani 1 1 d . . .
H6D H 0.2129 0.2909 0.3426 0.043 Uiso 1 1 calc R . .
N2 N 0.1552(5) 0.1589(6) 0.0057(5) 0.053(3) Uani 1 1 d . . .
O2 O 0.1017(7) 0.1739(10) -0.0310(9) 0.137(6) Uani 1 1 d . . .
O3 O 0.1644(7) 0.1445(12) 0.0611(6) 0.119(5) Uani 1 1 d . . .
O4 O 0.1990(6) 0.1533(8) -0.0166(5) 0.087(4) Uani 1 1 d . . .
N3 N 0.3551(10) 0.2986(14) 0.3947(11) 0.138(9) Uani 1 1 d . . .
C14 C 0.3453(10) 0.3682(16) 0.3867(11) 0.107(8) Uani 1 1 d . . .
C13 C 0.3297(11) 0.4580(12) 0.3781(13) 0.119(8) Uani 1 1 d . . .
H13A H 0.2949 0.4663 0.3378 0.179 Uiso 1 1 calc R . .
H13B H 0.3677 0.4900 0.3770 0.179 Uiso 1 1 calc R . .
H13C H 0.3160 0.4784 0.4136 0.179 Uiso 1 1 calc R . .
N4 N 0.0793(10) 0.9462(16) 0.2300(16) 0.175(13) Uani 1 1 d . . .
C16 C 0.0428(12) 0.9013(16) 0.2025(12) 0.103(7) Uani 1 1 d . . .
C15 C -0.0024(11) 0.8392(17) 0.1556(14) 0.136(10) Uani 1 1 d . . .
H15A H -0.0423 0.8688 0.1323 0.205 Uiso 1 1 calc R . .
H15B H -0.0120 0.7909 0.1792 0.205 Uiso 1 1 calc R . .
H15C H 0.0183 0.8182 0.1253 0.205 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'
Au Au -2.0133 8.8022 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
P1 Au1 P2 162.65(8) . 2 ?
P1 Au1 Au1 104.35(6) . 2 ?
P2 Au1 Au1 90.08(6) 2 2 ?
C1A P1 C1B 105.0(4) . . ?
C1A P1 C1 102.9(4) . . ?
C1B P1 C1 103.8(4) . . ?
C1A P1 Au1 115.9(3) . . ?
C1B P1 Au1 103.8(3) . . ?
C1 P1 Au1 123.5(3) . . ?
C1C P2 C10 105.6(5) . . ?
C1C P2 C1D 104.4(4) . . ?
C10 P2 C1D 106.4(4) . . ?
C1C P2 Au1 113.5(3) . 2 ?
C10 P2 Au1 104.0(3) . 2 ?
C1D P2 Au1 121.9(3) . 2 ?
C12 C1 C2 117.9(9) . . ?
C12 C1 P1 121.9(7) . . ?
C2 C1 P1 119.7(7) . . ?
C3 C2 C1 119.6(9) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 121.3(9) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 122.5(9) . . ?
N1 C5 C12 118.9(9) . . ?
C4 C5 C12 118.5(9) . . ?
C5 N1 C6 120.5(8) . . ?
C5 N1 H1 119.7 . . ?
C6 N1 H1 119.7 . . ?
N1 C6 C11 119.1(9) . . ?
N1 C6 C7 123.4(9) . . ?
C11 C6 C7 117.4(10) . . ?
C8 C7 C6 120.0(10) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 122.4(10) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 118.3(10) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 119.0(9) . . ?
C11 C10 P2 118.2(7) . . ?
C9 C10 P2 122.3(8) . . ?
C10 C11 C6 122.6(9) . . ?
C10 C11 O1 116.4(8) . . ?
C6 C11 O1 121.0(9) . . ?
C12 O1 C11 116.4(7) . . ?
C1 C12 O1 116.9(8) . . ?
C1 C12 C5 121.7(9) . . ?
O1 C12 C5 121.1(9) . . ?
C6A C1A C2A 118.1(10) . . ?
C6A C1A P1 121.0(8) . . ?
C2A C1A P1 120.2(8) . . ?
C3A C2A C1A 122.0(12) . . ?
C3A C2A H2A 119.0 . . ?
C1A C2A H2A 119.0 . . ?
C2A C3A C4A 119.3(11) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A C5A 120.3(10) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A C6A 119.9(11) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C1A C6A C5A 120.4(11) . . ?
C1A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
C2B C1B C6B 119.2(10) . . ?
C2B C1B P1 123.7(8) . . ?
C6B C1B P1 117.1(8) . . ?
C1B C2B C3B 120.4(11) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.8 . . ?
C4B C3B C2B 119.7(11) . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C5B C4B C3B 120.1(11) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C4B C5B C6B 121.3(12) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C5B C6B C1B 119.3(11) . . ?
C5B C6B H6B 120.3 . . ?
C1B C6B H6B 120.3 . . ?
C2C C1C C6C 119.2(9) . . ?
C2C C1C P2 118.8(8) . . ?
C6C C1C P2 121.9(8) . . ?
C3C C2C C1C 120.7(11) . . ?
C3C C2C H2C 119.6 . . ?
C1C C2C H2C 119.6 . . ?
C4C C3C C2C 119.2(12) . . ?
C4C C3C H3C 120.4 . . ?
C2C C3C H3C 120.4 . . ?
C5C C4C C3C 120.5(12) . . ?
C5C C4C H4C 119.7 . . ?
C3C C4C H4C 119.7 . . ?
C6C C5C C4C 121.3(13) . . ?
C6C C5C H5C 119.3 . . ?
C4C C5C H5C 119.3 . . ?
C5C C6C C1C 119.0(12) . . ?
C5C C6C H6C 120.5 . . ?
C1C C6C H6C 120.5 . . ?
C6D C1D C2D 119.5(9) . . ?
C6D C1D P2 120.7(7) . . ?
C2D C1D P2 119.6(8) . . ?
C3D C2D C1D 119.2(11) . . ?
C3D C2D H2D 120.4 . . ?
C1D C2D H2D 120.4 . . ?
C2D C3D C4D 120.7(11) . . ?
C2D C3D H3D 119.7 . . ?
C4D C3D H3D 119.7 . . ?
C5D C4D C3D 120.4(10) . . ?
C5D C4D H4D 119.8 . . ?
C3D C4D H4D 119.8 . . ?
C4D C5D C6D 118.7(11) . . ?
C4D C5D H5D 120.7 . . ?
C6D C5D H5D 120.7 . . ?
C1D C6D C5D 121.6(10) . . ?
C1D C6D H6D 119.2 . . ?
C5D C6D H6D 119.2 . . ?
O3 N2 O4 120.2(12) . . ?
O3 N2 O2 122.0(17) . . ?
O4 N2 O2 117.7(15) . . ?
N3 C14 C13 177(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C16 C15 170(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Au1 P1 2.332(2) . ?
Au1 P2 2.347(2) 2 ?
Au1 Au1 2.8562(8) 2 ?
P1 C1A 1.813(11) . ?
P1 C1B 1.820(10) . ?
P1 C1 1.823(9) . ?
P2 C1C 1.807(10) . ?
P2 C10 1.816(10) . ?
P2 C1D 1.820(9) . ?
P2 Au1 2.347(2) 2 ?
C1 C12 1.388(13) . ?
C1 C2 1.426(13) . ?
C2 C3 1.373(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(14) . ?
C4 H4 0.9500 . ?
C5 N1 1.377(13) . ?
C5 C12 1.406(14) . ?
N1 C6 1.378(13) . ?
N1 H1 0.8800 . ?
C6 C11 1.392(14) . ?
C6 C7 1.414(15) . ?
C7 C8 1.362(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(14) . ?
C11 O1 1.405(11) . ?
O1 C12 1.389(11) . ?
C1A C6A 1.377(15) . ?
C1A C2A 1.389(15) . ?
C2A C3A 1.356(17) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.370(18) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.381(16) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.361(14) . ?
C1B C6B 1.403(15) . ?
C2B C3B 1.380(16) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.376(19) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.343(19) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.365(16) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C2C 1.379(15) . ?
C1C C6C 1.411(14) . ?
C2C C3C 1.379(15) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.38(2) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.37(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.361(17) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C6D 1.371(14) . ?
C1D C2D 1.391(14) . ?
C2D C3D 1.377(16) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.386(18) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.372(17) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.387(15) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
N2 O3 1.199(16) . ?
N2 O4 1.217(15) . ?
N2 O2 1.218(16) . ?
N3 C14 1.11(3) . ?
C14 C13 1.45(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N4 C16 1.09(3) . ?
C16 C15 1.53(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
