#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305723.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_4305723
loop_
_publ_author_name
'Iryna Stepanenko'
'Artem A. Krokhin'
'Roland O. John'
'Alexander Roller'
'Vladimir B. Arion'
'Michael A. Jakupec'
'Bernhard K. Keppler'
_publ_section_title
;
Synthesis, Structure, Spectroscopic Properties, and Antiproliferative
Activity In Vitro of Novel Osmium(III) Complexes with Azole Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7338
_journal_page_last               7347
_journal_paper_doi               10.1021/ic8006958
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C29 H30 Cl3 N8 O2 Os'
_chemical_formula_weight         819.16
_chemical_name_systematic
; 
trans-[Dichloridotetrakis(indazole)ruthenium(III)]chloride  
methanol water solvate
;
_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                 97.557(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9910(4)
_cell_length_b                   11.1273(4)
_cell_length_c                   16.6057(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3112.27(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33926
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    4.397
_exptl_absorpt_correction_T_max  0.6676
_exptl_absorpt_correction_T_min  0.4734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0222
_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)+(0.0229P)²+13.5307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                2448
_reflns_number_total             3064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8006958-file002_5.cif
_cod_data_source_block           irst433
_cod_database_code               4305723
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
Os1 Os 0.2500 0.2500 0.0000 0.01802(7) Uani 1 2 d S . .
Cl1 Cl 0.30527(5) 0.44362(8) 0.01086(5) 0.02550(18) Uani 1 1 d . . .
N1 N 0.36100(16) 0.1770(3) 0.03757(17) 0.0219(6) Uani 1 1 d . . .
N2 N 0.43140(19) 0.2233(3) 0.0243(2) 0.0337(8) Uani 1 1 d . . .
H2 H 0.4376 0.2893 -0.0033 0.040 Uiso 1 1 calc R . .
C1 C 0.3752(2) 0.0779(3) 0.0807(2) 0.0244(8) Uani 1 1 d . . .
H1 H 0.3355 0.0279 0.0985 0.029 Uiso 1 1 calc R . .
C2 C 0.4569(2) 0.0571(4) 0.0964(2) 0.0284(8) Uani 1 1 d . . .
C3 C 0.5034(3) -0.0314(4) 0.1393(3) 0.0501(13) Uani 1 1 d . . .
H3 H 0.4802 -0.0969 0.1644 0.060 Uiso 1 1 calc R . .
C4 C 0.5847(3) -0.0189(5) 0.1436(3) 0.0537(14) Uani 1 1 d . . .
H4 H 0.6181 -0.0776 0.1722 0.064 Uiso 1 1 calc R . .
C5 C 0.6191(2) 0.0762(5) 0.1076(3) 0.0445(12) Uani 1 1 d . . .
H5 H 0.6754 0.0808 0.1121 0.053 Uiso 1 1 calc R . .
C6 C 0.5749(2) 0.1633(5) 0.0658(3) 0.0433(11) Uani 1 1 d . . .
H6 H 0.5988 0.2287 0.0414 0.052 Uiso 1 1 calc R . .
C7 C 0.4923(2) 0.1519(4) 0.0605(2) 0.0279(8) Uani 1 1 d . . .
N3 N 0.23514(16) 0.2547(3) 0.12200(17) 0.0228(6) Uani 1 1 d . . .
N4 N 0.18119(18) 0.1894(3) 0.15600(18) 0.0265(7) Uani 1 1 d . . .
H4A H 0.1475 0.1386 0.1294 0.032 Uiso 1 1 calc R . .
C8 C 0.2756(2) 0.3197(3) 0.1808(2) 0.0258(8) Uani 1 1 d . . .
H8 H 0.3178 0.3730 0.1736 0.031 Uiso 1 1 calc R . .
C9 C 0.2469(2) 0.2979(4) 0.2551(2) 0.0273(8) Uani 1 1 d . . .
C10 C 0.2640(3) 0.3425(4) 0.3352(2) 0.0348(9) Uani 1 1 d . . .
H10 H 0.3047 0.4002 0.3489 0.042 Uiso 1 1 calc R . .
C11 C 0.2199(3) 0.2999(4) 0.3924(2) 0.0399(11) Uani 1 1 d . . .
H11 H 0.2303 0.3290 0.4465 0.048 Uiso 1 1 calc R . .
C12 C 0.1594(3) 0.2138(4) 0.3729(3) 0.0397(11) Uani 1 1 d . . .
H12 H 0.1304 0.1862 0.4144 0.048 Uiso 1 1 calc R . .
C13 C 0.1414(3) 0.1689(4) 0.2960(2) 0.0360(9) Uani 1 1 d . . .
H13 H 0.1007 0.1108 0.2833 0.043 Uiso 1 1 calc R . .
C14 C 0.1859(2) 0.2128(3) 0.2369(2) 0.0278(8) Uani 1 1 d . . .
O12 O 0.5000 0.3012(9) 0.2500 0.119(3) Uani 1 2 d S . .
HO12 H 0.5314 0.2599 0.2314 0.143 Uiso 0.50 1 d PR A .
C1A C 0.5000 0.4273(10) 0.2500 0.025(2) Uiso 0.50 2 d SP A 1
H1AA H 0.5469 0.4561 0.2829 0.037 Uiso 0.25 1 d PR A 1
H1AB H 0.4992 0.4561 0.1954 0.037 Uiso 0.25 1 d PR A 1
H1AC H 0.4539 0.4561 0.2718 0.037 Uiso 0.25 1 d PR A 1
C1B C 0.4682(9) 0.4150(14) 0.2283(9) 0.025(2) Uiso 0.25 1 d P . 2
H1BA H 0.4328 0.4100 0.1784 0.037 Uiso 0.25 1 d PR . 2
H1BB H 0.4388 0.4456 0.2694 0.037 Uiso 0.25 1 d PR . 2
H1BC H 0.5093 0.4711 0.2213 0.037 Uiso 0.25 1 d PR . 2
Cl3 Cl 0.5257(3) 0.5369(4) 0.0875(3) 0.0956(12) Uani 0.50 1 d P B 1
O2W O 0.5623(6) 0.5283(9) 0.1350(6) 0.0195(14) Uiso 0.25 1 d P C 2
H2W2 H 0.5438 0.6040 0.1304 0.023 Uiso 0.25 1 d PR C 2
H1W2 H 0.5813 0.5094 0.0888 0.023 Uiso 0.25 1 d PR C 2
O3W O 0.4975(5) 0.5817(9) 0.0193(5) 0.0195(14) Uiso 0.25 1 d PD D 3
H2W3 H 0.4855 0.6378 0.0451 0.023 Uiso 0.25 1 d PRD D 3
H1W3 H 0.4994 0.5115 0.0171 0.023 Uiso 0.25 1 d PRD D 3
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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'
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
N1 Os1 N1 180.0(2) 7 . ?
N1 Os1 N3 93.52(11) 7 . ?
N1 Os1 N3 86.48(11) . . ?
N1 Os1 N3 86.48(11) 7 7 ?
N1 Os1 N3 93.52(11) . 7 ?
N3 Os1 N3 180.00(17) . 7 ?
N1 Os1 Cl1 90.14(9) 7 . ?
N1 Os1 Cl1 89.86(9) . . ?
N3 Os1 Cl1 90.04(9) . . ?
N3 Os1 Cl1 89.96(9) 7 . ?
N1 Os1 Cl1 89.86(9) 7 7 ?
N1 Os1 Cl1 90.14(9) . 7 ?
N3 Os1 Cl1 89.96(9) . 7 ?
N3 Os1 Cl1 90.04(9) 7 7 ?
Cl1 Os1 Cl1 180.0 . 7 ?
C1 N1 N2 107.8(3) . . ?
C1 N1 Os1 125.8(2) . . ?
N2 N1 Os1 126.4(2) . . ?
N1 N2 C7 109.9(3) . . ?
N1 N2 H2 125.0 . . ?
C7 N2 H2 125.0 . . ?
N1 C1 C2 110.2(3) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C7 C2 C3 120.5(4) . . ?
C7 C2 C1 105.7(3) . . ?
C3 C2 C1 133.8(4) . . ?
C4 C3 C2 116.7(5) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C3 C4 C5 122.1(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 116.8(4) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 H6 121.6 . . ?
N2 C7 C2 106.4(3) . . ?
N2 C7 C6 131.6(4) . . ?
C2 C7 C6 121.9(4) . . ?
C8 N3 N4 107.4(3) . . ?
C8 N3 Os1 127.7(3) . . ?
N4 N3 Os1 124.8(2) . . ?
N3 N4 C14 110.8(3) . . ?
N3 N4 H4A 124.6 . . ?
C14 N4 H4A 124.6 . . ?
N3 C8 C9 110.1(3) . . ?
N3 C8 H8 124.9 . . ?
C9 C8 H8 124.9 . . ?
C14 C9 C8 105.0(3) . . ?
C14 C9 C10 119.5(4) . . ?
C8 C9 C10 135.5(4) . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 121.9(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
N4 C14 C13 131.0(4) . . ?
N4 C14 C9 106.7(3) . . ?
C13 C14 C9 122.2(4) . . ?
C1B O12 C1B 51.4(13) 2_655 . ?
C1A O12 HO12 125.2 . . ?
C1B O12 HO12 111.4 2_655 . ?
C1B O12 HO12 132.4 . . ?
O12 C1A H1AA 109.5 . . ?
O12 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O12 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O12 C1A H1BA 82.9 . . ?
H1AA C1A H1BA 162.1 . . ?
H1AB C1A H1BA 53.0 . . ?
H1AC C1A H1BA 76.9 . . ?
O12 C1A H1BB 100.2 . . ?
H1AA C1A H1BB 119.8 . . ?
H1AB C1A H1BB 107.8 . . ?
H1BA C1A H1BB 68.5 . . ?
O12 C1A H1BC 133.1 . . ?
H1AA C1A H1BC 85.0 . . ?
H1AC C1A H1BC 106.6 . . ?
H1BA C1A H1BC 77.1 . . ?
H1BB C1A H1BC 110.7 . . ?
C1B C1B O12 64.3(7) 2_655 . ?
O12 C1B H1AA 81.1 . . ?
C1B C1B H1AB 79.7 2_655 . ?
O12 C1B H1AB 111.5 . . ?
H1AA C1B H1AB 72.1 . . ?
C1B C1B H1AC 80.8 2_655 . ?
O12 C1B H1AC 112.4 . . ?
H1AA C1B H1AC 72.3 . . ?
H1AB C1B H1AC 116.7 . . ?
C1B C1B H1BA 156.8 2_655 . ?
O12 C1B H1BA 110.3 . . ?
H1AA C1B H1BA 154.0 . . ?
H1AB C1B H1BA 82.0 . . ?
H1AC C1B H1BA 120.6 . . ?
C1B C1B H1BB 94.7 2_655 . ?
O12 C1B H1BB 110.8 . . ?
H1AA C1B H1BB 88.2 . . ?
H1AB C1B H1BB 129.2 . . ?
H1BA C1B H1BB 108.0 . . ?
C1B C1B H1BC 57.8 2_655 . ?
O12 C1B H1BC 111.0 . . ?
H1AA C1B H1BC 45.9 . . ?
H1AC C1B H1BC 92.5 . . ?
H1BA C1B H1BC 108.6 . . ?
H1BB C1B H1BC 108.1 . . ?
H2W2 Cl3 H1W2 90.6 . . ?
H2W2 Cl3 H2W3 81.7 . . ?
H1W2 Cl3 H2W3 129.7 . . ?
H2W2 Cl3 H1W3 148.0 . . ?
H1W2 Cl3 H1W3 100.2 . . ?
H2W3 Cl3 H1W3 68.1 . . ?
H2W2 O2W H1W2 108.0 . . ?
H2W3 O3W H1W3 144.8 . . ?
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
Os1 N1 2.073(3) 7 ?
Os1 N1 2.073(3) . ?
Os1 N3 2.075(3) . ?
Os1 N3 2.075(3) 7 ?
Os1 Cl1 2.3477(9) . ?
Os1 Cl1 2.3477(9) 7 ?
N1 C1 1.320(5) . ?
N1 N2 1.347(4) . ?
N2 C7 1.378(5) . ?
N2 H2 0.8800 . ?
C1 C2 1.398(5) . ?
C1 H1 0.9500 . ?
C2 C7 1.387(6) . ?
C2 C3 1.397(6) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.359(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(5) . ?
C6 H6 0.9500 . ?
N3 C8 1.331(5) . ?
N3 N4 1.350(4) . ?
N4 C14 1.361(5) . ?
N4 H4A 0.8800 . ?
C8 C9 1.407(5) . ?
C8 H8 0.9500 . ?
C9 C14 1.406(6) . ?
C9 C10 1.413(5) . ?
C10 C11 1.369(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(5) . ?
C13 H13 0.9500 . ?
O12 C1A 1.403(14) . ?
O12 C1B 1.404(17) 2_655 ?
O12 C1B 1.404(17) . ?
O12 HO12 0.7965 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9601 . ?
C1A H1AC 0.9600 . ?
C1A H1BB 1.1458 . ?
C1A H1BC 0.7139 . ?
C1B C1B 1.22(3) 2_655 ?
C1B H1AB 0.9273 . ?
C1B H1AC 0.9145 . ?
C1B H1BA 0.9582 . ?
C1B H1BB 0.9596 . ?
C1B H1BC 0.9548 . ?
Cl3 H2W2 1.0500 . ?
Cl3 H1W2 0.9904 . ?
Cl3 H2W3 1.4469 . ?
Cl3 H1W3 1.2273 . ?
O2W H2W2 0.8980 . ?
O2W H1W2 0.8947 . ?
O3W H2W3 0.7987 . ?
O3W H1W3 0.7838 . ?
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
N3 Os1 N1 C1 57.4(3) . . . . ?
N3 Os1 N1 C1 -122.6(3) 7 . . . ?
Cl1 Os1 N1 C1 147.5(3) . . . . ?
Cl1 Os1 N1 C1 -32.5(3) 7 . . . ?
N3 Os1 N1 N2 -120.8(3) . . . . ?
N3 Os1 N1 N2 59.2(3) 7 . . . ?
Cl1 Os1 N1 N2 -30.7(3) . . . . ?
Cl1 Os1 N1 N2 149.3(3) 7 . . . ?
C1 N1 N2 C7 -0.4(4) . . . . ?
Os1 N1 N2 C7 178.1(2) . . . . ?
N2 N1 C1 C2 -0.3(4) . . . . ?
Os1 N1 C1 C2 -178.7(2) . . . . ?
N1 C1 C2 C7 0.8(4) . . . . ?
N1 C1 C2 C3 178.7(5) . . . . ?
C7 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C4 -177.8(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
N1 N2 C7 C2 0.8(4) . . . . ?
N1 N2 C7 C6 -178.1(4) . . . . ?
C3 C2 C7 N2 -179.2(4) . . . . ?
C1 C2 C7 N2 -1.0(4) . . . . ?
C3 C2 C7 C6 -0.2(6) . . . . ?
C1 C2 C7 C6 178.1(4) . . . . ?
C5 C6 C7 N2 179.2(4) . . . . ?
C5 C6 C7 C2 0.4(6) . . . . ?
N1 Os1 N3 C8 -114.9(3) 7 . . . ?
N1 Os1 N3 C8 65.1(3) . . . . ?
Cl1 Os1 N3 C8 -24.8(3) . . . . ?
Cl1 Os1 N3 C8 155.2(3) 7 . . . ?
N1 Os1 N3 N4 65.6(3) 7 . . . ?
N1 Os1 N3 N4 -114.4(3) . . . . ?
Cl1 Os1 N3 N4 155.7(3) . . . . ?
Cl1 Os1 N3 N4 -24.3(3) 7 . . . ?
C8 N3 N4 C14 0.7(4) . . . . ?
Os1 N3 N4 C14 -179.7(2) . . . . ?
N4 N3 C8 C9 -0.8(4) . . . . ?
Os1 N3 C8 C9 179.5(2) . . . . ?
N3 C8 C9 C14 0.7(4) . . . . ?
N3 C8 C9 C10 -177.3(4) . . . . ?
C14 C9 C10 C11 0.3(6) . . . . ?
C8 C9 C10 C11 178.0(4) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
N3 N4 C14 C13 178.5(4) . . . . ?
N3 N4 C14 C9 -0.2(4) . . . . ?
C12 C13 C14 N4 -177.8(4) . . . . ?
C12 C13 C14 C9 0.7(6) . . . . ?
C8 C9 C14 N4 -0.3(4) . . . . ?
C10 C9 C14 N4 178.1(3) . . . . ?
C8 C9 C14 C13 -179.1(4) . . . . ?
C10 C9 C14 C13 -0.7(6) . . . . ?
C1A O12 C1B C1B 0.000(5) . . . 2_655 ?
