data_2203309
loop_
_publ_author_name
'Sakai, Ken'
'Sakai, Itsuki'
'Draper, Neil D.'
'Leznoff, Daniel B.'
_publ_section_title
;
Di-\m-\a-pyrrolidinonato-bis[cis-diammineplatinum(II)] sulfate hydrate
in a head-to-head isomerism
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m273
_journal_page_last             m276
_journal_volume                60
_journal_year                  2004
_chemical_formula_analytical   ?
_chemical_formula_iupac        '[Pt2 (C4 H6 N O)2 (N H3)4] (S O4), H2 O'
_chemical_formula_moiety       'C8 H24 N6 O2 Pt2 2+, S O4 2-, H2 O'
_chemical_formula_structural   ?
_chemical_formula_sum          'C8 H26 N6 O7 Pt2 S'
_chemical_formula_weight       740.59
_chemical_name_common          ?
_chemical_name_systematic
;
Di-\m-\a-pyrrolidinonato-bis[cis-diammineplatinum(II)] sulfate hydrate
;
_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
_cell_angle_alpha              99.569(10)
_cell_angle_beta               93.538(10)
_cell_angle_gamma              95.146(10)
_cell_formula_units_Z          2
_cell_length_a                 6.859(2)
_cell_length_b                 10.229(2)
_cell_length_c                 12.896(2)
_cell_measurement_reflns_used  1567
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    68.24
_cell_measurement_theta_min    5.13
_cell_volume                   885.8(3)
_computing_cell_refinement     PROCESS-AUTO
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction      PROCESS-AUTO
_computing_molecular_graphics  'KENX (Sakai, 2002)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001),
KENX and ORTEPII (Johnson, 1976)
;
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature    293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     \w
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_type         CuK\a
_diffrn_radiation_wavelength   1.54180
_diffrn_reflns_av_R_equivalents 0.072
_diffrn_reflns_av_sigmaI/netI  0.0948
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_l_max     15
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_number          3014
_diffrn_reflns_theta_full      68.24
_diffrn_reflns_theta_max       68.24
_diffrn_reflns_theta_min       5.13
_diffrn_standards_decay_%      0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  30.633
_exptl_absorpt_correction_T_max 0.465
_exptl_absorpt_correction_T_min 0.098
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour          colorless
_exptl_crystal_density_diffrn  2.777
_exptl_crystal_density_meas    'not measured'
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     needle
_exptl_crystal_F_000           688
_exptl_crystal_size_max        0.13
_exptl_crystal_size_mid        0.050
_exptl_crystal_size_min        0.025
_exptl_crystal_size_rad        ?
_refine_diff_density_max       2.520
_refine_diff_density_min       -2.148
_refine_ls_extinction_coef     0.00037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method   SHELXL97
_refine_ls_goodness_of_fit_ref 1.050
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   222
_refine_ls_number_reflns       3014
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    1.050
_refine_ls_R_factor_all        0.0827
_refine_ls_R_factor_gt         0.0537
_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/[\s^2^(Fo^2^)+(0.0513P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.1170
_refine_ls_wR_factor_ref       0.1265
_reflns_number_gt              2176
_reflns_number_total           3014
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pt1 0.36898(10) 0.27545(7) 0.11499(5) 0.0357(2) Uani d . 1 . . Pt
Pt2 0.04202(10) 0.32841(6) 0.25238(5) 0.0320(2) Uani d . 1 . . Pt
S1 -0.2172(6) 0.2402(4) -0.1152(3) 0.0352(9) Uani d . 1 . . S
O1 0.4881(18) 0.4458(12) 0.2083(9) 0.047(3) Uani d . 1 . . O
O2 0.4409(17) 0.1671(12) 0.2256(10) 0.048(3) Uani d . 1 . . O
O3 -0.422(2) 0.2011(19) -0.1427(13) 0.090(6) Uani d . 1 . . O
O4 -0.136(2) 0.1445(13) -0.0575(11) 0.066(4) Uani d . 1 . . O
O5 -0.108(2) 0.2489(13) -0.2066(11) 0.062(4) Uani d . 1 . . O
O6 -0.197(3) 0.3696(13) -0.0458(11) 0.081(5) Uani d . 1 . . O
O7 0.202(2) 0.0886(14) -0.2468(12) 0.065(4) Uani d . 1 . . O
N1 0.238(2) 0.4775(13) 0.3212(10) 0.037(3) Uani d . 1 . . N
N2 0.174(2) 0.2013(14) 0.3256(11) 0.039(3) Uani d . 1 . . N
N3 0.315(2) 0.3740(12) -0.0046(11) 0.042(3) Uani d . 1 . . N
H3A 0.4071 0.3624 -0.0498 0.062 Uiso calc R 1 . . H
H3B 0.3150 0.4605 0.0207 0.062 Uiso calc R 1 . . H
H3C 0.1978 0.3427 -0.0376 0.062 Uiso calc R 1 . . H
N4 0.277(2) 0.1081(14) 0.0149(11) 0.048(4) Uani d . 1 . . N
H4A 0.3661 0.0910 -0.0317 0.072 Uiso calc R 1 . . H
H4B 0.1635 0.1176 -0.0189 0.072 Uiso calc R 1 . . H
H4C 0.2607 0.0409 0.0504 0.072 Uiso calc R 1 . . H
N5 -0.0889(17) 0.4588(14) 0.1751(11) 0.037(3) Uani d . 1 . . N
H5A -0.0036 0.5292 0.1735 0.056 Uiso calc R 1 . . H
H5B -0.1921 0.4851 0.2084 0.056 Uiso calc R 1 . . H
H5C -0.1283 0.4191 0.1094 0.056 Uiso calc R 1 . . H
N6 -0.1564(19) 0.1773(14) 0.1783(12) 0.042(3) Uani d . 1 . . N
H6A -0.1353 0.1594 0.1102 0.063 Uiso calc R 1 . . H
H6B -0.2772 0.2012 0.1849 0.063 Uiso calc R 1 . . H
H6C -0.1436 0.1051 0.2072 0.063 Uiso calc R 1 . . H
C1 0.413(2) 0.5057(16) 0.2883(13) 0.038(4) Uani d . 1 . . C
C2 0.522(3) 0.6238(18) 0.3557(15) 0.058(6) Uani d . 1 . . C
H2A 0.5483 0.6952 0.3160 0.069 Uiso calc R 1 . . H
H2B 0.6455 0.6017 0.3858 0.069 Uiso calc R 1 . . H
C3 0.384(3) 0.663(2) 0.4410(17) 0.072(6) Uani d . 1 . . C
H3D 0.4441 0.6542 0.5094 0.086 Uiso calc R 1 . . H
H3E 0.3566 0.7543 0.4431 0.086 Uiso calc R 1 . . H
C4 0.198(3) 0.571(2) 0.4151(16) 0.061(6) Uani d . 1 . . C
H4D 0.1702 0.5242 0.4730 0.073 Uiso calc R 1 . . H
H4E 0.0881 0.6197 0.4001 0.073 Uiso calc R 1 . . H
C5 0.331(2) 0.1455(16) 0.2985(13) 0.036(4) Uani d . 1 . . C
C6 0.389(3) 0.0468(16) 0.3669(13) 0.043(4) Uani d . 1 . . C
H6D 0.5144 0.0758 0.4064 0.052 Uiso calc R 1 . . H
H6E 0.3927 -0.0413 0.3258 0.052 Uiso calc R 1 . . H
C7 0.217(3) 0.051(2) 0.4399(15) 0.065(6) Uani d . 1 . . C
H7A 0.1442 -0.0368 0.4304 0.078 Uiso calc R 1 . . H
H7B 0.2690 0.0742 0.5130 0.078 Uiso calc R 1 . . H
C8 0.084(3) 0.1494(18) 0.4150(13) 0.043(4) Uani d . 1 . . C
H8A 0.0811 0.2202 0.4749 0.052 Uiso calc R 1 . . H
H8B -0.0479 0.1077 0.3942 0.052 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt1 0.0335(5) 0.0343(4) 0.0410(4) 0.0056(3) 0.0039(3) 0.0096(3)
Pt2 0.0297(5) 0.0340(4) 0.0342(4) 0.0050(3) -0.0005(3) 0.0112(3)
S1 0.039(3) 0.034(2) 0.0329(18) 0.0071(17) 0.0009(17) 0.0064(15)
O1 0.043(8) 0.046(7) 0.050(7) 0.007(6) 0.000(6) -0.003(6)
O2 0.045(8) 0.054(8) 0.051(7) 0.019(6) 0.009(6) 0.025(6)
O3 0.035(9) 0.146(16) 0.077(11) -0.001(9) 0.006(8) -0.010(10)
O4 0.095(12) 0.050(8) 0.060(8) 0.017(8) 0.000(8) 0.027(7)
O5 0.078(10) 0.053(8) 0.063(8) 0.026(7) 0.023(8) 0.022(7)
O6 0.140(15) 0.039(8) 0.061(9) 0.008(9) 0.002(10) 0.001(7)
O7 0.055(9) 0.061(9) 0.077(10) 0.011(7) 0.014(7) -0.002(7)
N1 0.032(9) 0.042(8) 0.037(7) 0.005(6) -0.003(6) 0.007(6)
N2 0.030(9) 0.043(8) 0.044(8) 0.009(6) 0.001(6) 0.003(6)
N3 0.056(10) 0.026(7) 0.045(8) 0.011(6) 0.010(7) 0.006(6)
N4 0.065(11) 0.045(9) 0.038(7) 0.007(7) -0.002(7) 0.017(6)
N5 0.009(7) 0.061(9) 0.049(8) 0.010(6) 0.000(6) 0.024(7)
N6 0.023(8) 0.051(9) 0.056(9) 0.003(6) -0.002(6) 0.020(7)
C1 0.023(10) 0.043(10) 0.046(9) 0.000(7) -0.016(8) 0.011(8)
C2 0.068(15) 0.041(10) 0.053(11) -0.027(9) -0.017(10) 0.001(9)
C3 0.083(17) 0.063(14) 0.058(12) -0.004(12) -0.003(12) -0.014(11)
C4 0.072(15) 0.051(12) 0.062(12) 0.029(11) 0.014(11) -0.004(10)
C5 0.026(10) 0.035(9) 0.048(9) 0.005(7) -0.009(8) 0.012(7)
C6 0.059(13) 0.030(9) 0.041(9) 0.013(8) -0.015(8) 0.008(7)
C7 0.075(15) 0.090(16) 0.045(10) 0.016(12) 0.021(10) 0.049(11)
C8 0.043(11) 0.055(11) 0.038(9) 0.013(9) 0.012(8) 0.017(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Pt1 O2 . . 89.7(5) yes
N4 Pt1 N3 . . 87.3(5) yes
O2 Pt1 N3 . . 174.4(5) yes
N4 Pt1 O1 . . 174.0(5) yes
O2 Pt1 O1 . . 91.5(5) yes
N3 Pt1 O1 . . 91.0(5) yes
N2 Pt2 N1 . . 91.0(5) yes
N2 Pt2 N5 . . 178.8(5) yes
N1 Pt2 N5 . . 88.7(5) yes
N2 Pt2 N6 . . 89.8(5) yes
N1 Pt2 N6 . . 178.4(5) yes
N5 Pt2 N6 . . 90.4(5) yes
N4 Pt1 Pt2 . . 105.7(4) yes
O2 Pt1 Pt2 . . 81.2(3) yes
N3 Pt1 Pt2 . . 104.1(4) yes
O1 Pt1 Pt2 . . 80.3(4) yes
N2 Pt2 Pt1 . . 79.9(4) yes
N1 Pt2 Pt1 . . 80.9(4) yes
N5 Pt2 Pt1 . . 98.9(4) yes
N6 Pt2 Pt1 . . 97.9(4) yes
O3 S1 O5 . . 112.5(9) ?
O3 S1 O4 . . 109.3(10) ?
O5 S1 O4 . . 109.0(8) ?
O3 S1 O6 . . 108.2(10) ?
O5 S1 O6 . . 109.6(9) ?
O4 S1 O6 . . 108.1(8) ?
C1 O1 Pt1 . . 125.3(11) ?
C5 O2 Pt1 . . 123.3(10) ?
C1 N1 C4 . . 112.8(15) ?
C1 N1 Pt2 . . 125.2(11) ?
C4 N1 Pt2 . . 122.0(13) ?
C5 N2 C8 . . 112.8(13) ?
C5 N2 Pt2 . . 126.4(12) ?
C8 N2 Pt2 . . 120.6(10) ?
Pt1 N3 H3A . . 109.5 ?
Pt1 N3 H3B . . 109.5 ?
H3A N3 H3B . . 109.5 ?
Pt1 N3 H3C . . 109.5 ?
H3A N3 H3C . . 109.5 ?
H3B N3 H3C . . 109.5 ?
Pt1 N4 H4A . . 109.5 ?
Pt1 N4 H4B . . 109.5 ?
H4A N4 H4B . . 109.5 ?
Pt1 N4 H4C . . 109.5 ?
H4A N4 H4C . . 109.5 ?
H4B N4 H4C . . 109.5 ?
Pt2 N5 H5A . . 109.5 ?
Pt2 N5 H5B . . 109.5 ?
H5A N5 H5B . . 109.5 ?
Pt2 N5 H5C . . 109.5 ?
H5A N5 H5C . . 109.5 ?
H5B N5 H5C . . 109.5 ?
Pt2 N6 H6A . . 109.5 ?
Pt2 N6 H6B . . 109.5 ?
H6A N6 H6B . . 109.5 ?
Pt2 N6 H6C . . 109.5 ?
H6A N6 H6C . . 109.5 ?
H6B N6 H6C . . 109.5 ?
O1 C1 N1 . . 127.8(15) ?
O1 C1 C2 . . 120.2(16) ?
N1 C1 C2 . . 112.0(16) ?
C1 C2 C3 . . 103.4(16) ?
C1 C2 H2A . . 111.1 ?
C3 C2 H2A . . 111.1 ?
C1 C2 H2B . . 111.1 ?
C3 C2 H2B . . 111.1 ?
H2A C2 H2B . . 109.0 ?
C4 C3 C2 . . 107.7(16) ?
C4 C3 H3D . . 110.2 ?
C2 C3 H3D . . 110.2 ?
C4 C3 H3E . . 110.2 ?
C2 C3 H3E . . 110.2 ?
H3D C3 H3E . . 108.5 ?
N1 C4 C3 . . 104.0(16) ?
N1 C4 H4D . . 111.0 ?
C3 C4 H4D . . 111.0 ?
N1 C4 H4E . . 111.0 ?
C3 C4 H4E . . 111.0 ?
H4D C4 H4E . . 109.0 ?
O2 C5 N2 . . 128.5(15) ?
O2 C5 C6 . . 117.8(15) ?
N2 C5 C6 . . 113.7(16) ?
C5 C6 C7 . . 100.0(13) ?
C5 C6 H6D . . 111.8 ?
C7 C6 H6D . . 111.8 ?
C5 C6 H6E . . 111.8 ?
C7 C6 H6E . . 111.8 ?
H6D C6 H6E . . 109.5 ?
C8 C7 C6 . . 110.1(13) ?
C8 C7 H7A . . 109.6 ?
C6 C7 H7A . . 109.6 ?
C8 C7 H7B . . 109.6 ?
C6 C7 H7B . . 109.6 ?
H7A C7 H7B . . 108.1 ?
C7 C8 N2 . . 103.3(13) ?
C7 C8 H8A . . 111.1 ?
N2 C8 H8A . . 111.1 ?
C7 C8 H8B . . 111.1 ?
N2 C8 H8B . . 111.1 ?
H8A C8 H8B . . 109.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N4 . 1.991(14) yes
Pt1 O2 . 2.011(11) yes
Pt1 N3 . 2.012(12) yes
Pt1 O1 . 2.020(12) yes
Pt2 N2 . 1.978(13) yes
Pt2 N1 . 1.990(14) yes
Pt2 N5 . 2.030(11) yes
Pt2 N6 . 2.031(14) yes
Pt1 Pt2 . 2.9749(11) yes
Pt1 Pt2 1_655 4.7921(16) yes
S1 O3 . 1.431(15) ?
S1 O5 . 1.444(14) ?
S1 O4 . 1.453(12) ?
S1 O6 . 1.460(14) ?
O1 C1 . 1.27(2) ?
O2 C5 . 1.28(2) ?
N1 C1 . 1.32(2) ?
N1 C4 . 1.47(2) ?
N2 C5 . 1.30(2) ?
N2 C8 . 1.49(2) ?
C1 C2 . 1.48(2) ?
C2 C3 . 1.52(3) ?
C3 C4 . 1.50(3) ?
C5 C6 . 1.510(19) ?
C6 C7 . 1.55(3) ?
C7 C8 . 1.48(2) ?
N3 H3A . 0.8900 ?
N3 H3B . 0.8900 ?
N3 H3C . 0.8900 ?
N4 H4A . 0.8900 ?
N4 H4B . 0.8900 ?
N4 H4C . 0.8900 ?
N5 H5A . 0.8900 ?
N5 H5B . 0.8900 ?
N5 H5C . 0.8900 ?
N6 H6A . 0.8900 ?
N6 H6B . 0.8900 ?
N6 H6C . 0.8900 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 H3D . 0.9700 ?
C3 H3E . 0.9700 ?
C4 H4D . 0.9700 ?
C4 H4E . 0.9700 ?
C6 H6D . 0.9700 ?
C6 H6E . 0.9700 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O5 O7 2.820(18) . yes
O7 O3 2.88(2) 1_655 yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4B O4 . 0.89 2.14 3.00(2) 164 yes
N5 H5C O6 . 0.89 2.00 2.87(2) 167 yes
N6 H6A O4 . 0.89 2.14 3.02(2) 167 yes
N3 H3B O6 2_565 0.89 1.97 2.798(18) 154 yes
N3 H3A O3 1_655 0.89 2.32 3.08(2) 143 yes
N4 H4C O4 2 0.89 2.03 2.829(19) 149 yes
N4 H4A O3 1_655 0.89 2.44 3.18(2) 141 yes
N5 H5A O5 2_565 0.89 2.29 3.12(2) 155 yes
N5 H5A O6 2_565 0.89 2.50 3.23(2) 140 yes
N5 H5B O1 1_455 0.89 2.19 2.954(17) 143 yes
N6 H6C O7 2 0.89 2.14 2.99(2) 161 yes
N6 H6B O2 1_455 0.89 2.05 2.862(18) 151 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Pt1 Pt2 N2 . . . . -3.5(5) yes
O1 Pt1 Pt2 N1 . . . . -3.9(5) yes
N3 Pt1 Pt2 N5 . . . . -5.2(6) yes
N4 Pt1 Pt2 N6 . . . . -4.7(5) yes
C4 N1 C1 O1 . . . . -178.3(16) ?
C4 N1 C1 C2 . . . . 0(2) ?
O1 C1 C2 C3 . . . . -179.2(16) ?
N1 C1 C2 C3 . . . . 2(2) ?
C1 C2 C3 C4 . . . . -3(2) ?
C1 N1 C4 C3 . . . . -3(2) ?
C2 C3 C4 N1 . . . . 4(2) ?
C8 N2 C5 O2 . . . . -180.0(16) ?
C8 N2 C5 C6 . . . . -3(2) ?
O2 C5 C6 C7 . . . . -179.1(16) ?
N2 C5 C6 C7 . . . . 3.2(19) ?
C5 C6 C7 C8 . . . . -3(2) ?
C6 C7 C8 N2 . . . . 1(2) ?
C5 N2 C8 C7 . . . . 1(2) ?