#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/90/4309000.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_4309000
loop_
_publ_author_name
'Yunyin Niu'
'Yinglin Song'
'Hongwei Hou'
'Yu Zhu'
_publ_section_title
;
Synthesis, Structure, and Large Optical Limiting Effect of the First
Coordination Polymeric Cluster Based on an {I@[AgI(inh)]6} Hexagram Block
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2553
_journal_page_last               2559
_journal_paper_doi               10.1021/ic0487023
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C72 H60 Ag6 I7 K N24 O12'
_chemical_formula_weight         3028.06
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.457(3)
_cell_length_b                   20.457(3)
_cell_length_c                   18.516(4)
_cell_measurement_reflns_used    340
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     6711(2)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Oscillation frames'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.820
_exptl_absorpt_correction_T_max  0.5154
_exptl_absorpt_correction_T_min  0.5154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.000114(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0342
_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)+(0.0262P)²+35.8551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                2066
_reflns_number_total             2502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0487023si20040915_101758.cif
_cod_data_source_block           r3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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 'None' changed to
'none' 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 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        6710.6(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4309000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ag1 Ag 0.10000(3) -0.07088(3) 0.02951(2) 0.06077(18) Uani 1 1 d . . .
I1 I 0.0000 0.0000 0.0000 0.0452(2) Uani 1 6 d S . .
I2 I 0.24790(2) 0.04507(2) 0.04686(2) 0.05154(15) Uani 1 1 d . . .
O1 O -0.0141(2) -0.1078(2) 0.40968(19) 0.0488(10) Uani 1 1 d . . .
O2 O 0.1286(2) -0.1505(2) 0.5140(2) 0.0511(10) Uani 1 1 d . . .
K1 K 0.0000 0.0000 0.5000 0.0282(6) Uani 1 6 d S . .
N1 N 0.0619(3) -0.0992(2) 0.1519(2) 0.0407(11) Uani 1 1 d . . .
N2 N 0.0250(3) -0.1928(3) 0.4073(2) 0.0429(12) Uani 1 1 d . . .
N3 N 0.0067(3) -0.2124(3) 0.4797(2) 0.0400(11) Uani 1 1 d . . .
N4 N -0.0559(3) -0.2950(2) 0.6911(2) 0.0445(11) Uani 1 1 d . . .
C1 C 0.0780(3) -0.0441(3) 0.1991(3) 0.0430(13) Uani 1 1 d . . .
H1A H 0.1009 0.0051 0.1817 0.052 Uiso 1 1 calc R . .
C2 C 0.0629(3) -0.0551(3) 0.2719(3) 0.0364(12) Uani 1 1 d . . .
H2B H 0.0739 -0.0147 0.3023 0.044 Uiso 1 1 calc R . .
C3 C 0.0310(3) -0.1277(3) 0.2984(2) 0.0290(11) Uani 1 1 d . . .
C4 C 0.0143(3) -0.1860(3) 0.2507(3) 0.0400(13) Uani 1 1 d . . .
H4B H -0.0072 -0.2356 0.2669 0.048 Uiso 1 1 calc R . .
C5 C 0.0302(3) -0.1689(3) 0.1784(3) 0.0423(13) Uani 1 1 d . . .
H5A H 0.0180 -0.2083 0.1464 0.051 Uiso 1 1 calc R . .
C6 C 0.0125(3) -0.1409(3) 0.3768(3) 0.0331(12) Uani 1 1 d . . .
C7 C 0.0618(3) -0.1877(3) 0.5294(3) 0.0342(12) Uani 1 1 d . . .
C8 C -0.0045(3) -0.2594(3) 0.7436(3) 0.0450(14) Uani 1 1 d . . .
H8A H -0.0181 -0.2748 0.7912 0.054 Uiso 1 1 calc R . .
C9 C 0.0670(3) -0.2015(3) 0.7298(3) 0.0476(15) Uani 1 1 d . . .
H9A H 0.1009 -0.1781 0.7674 0.057 Uiso 1 1 calc R . .
C10 C 0.0881(3) -0.1785(3) 0.6601(3) 0.0408(13) Uani 1 1 d . . .
H10A H 0.1369 -0.1402 0.6497 0.049 Uiso 1 1 calc R . .
C11 C 0.0360(3) -0.2129(3) 0.6054(2) 0.0311(11) Uani 1 1 d . . .
C12 C -0.0349(3) -0.2704(3) 0.6237(3) 0.0361(12) Uani 1 1 d . . .
H12A H -0.0702 -0.2934 0.5870 0.043 Uiso 1 1 calc R . .
H2A H 0.050(2) -0.209(2) 0.390(2) 0.014(12) Uiso 1 1 d . . .
H3A H -0.040(3) -0.237(3) 0.491(3) 0.039(16) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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 Ag1 I2 109.25(11) . 11 ?
N1 Ag1 I2 100.52(11) . . ?
I2 Ag1 I2 129.50(2) 11 . ?
N1 Ag1 I1 94.00(11) . . ?
I2 Ag1 I1 109.219(19) 11 . ?
I2 Ag1 I1 108.293(19) . . ?
N1 Ag1 Ag1 92.83(11) . 11 ?
I2 Ag1 Ag1 54.641(19) 11 11 ?
I2 Ag1 Ag1 162.11(2) . 11 ?
I1 Ag1 Ag1 58.472(3) . 11 ?
N1 Ag1 Ag1 120.12(11) . 12 ?
I2 Ag1 Ag1 129.19(3) 11 12 ?
I2 Ag1 Ag1 53.643(18) . 12 ?
I1 Ag1 Ag1 58.472(3) . 12 ?
Ag1 Ag1 Ag1 109.180(16) 11 12 ?
Ag1 I1 Ag1 180.00(2) 2 11 ?
Ag1 I1 Ag1 63.056(5) 2 12 ?
Ag1 I1 Ag1 116.944(5) 11 12 ?
Ag1 I1 Ag1 116.944(5) 2 3 ?
Ag1 I1 Ag1 63.056(5) 11 3 ?
Ag1 I1 Ag1 180.00(2) 12 3 ?
Ag1 I1 Ag1 116.944(5) 2 . ?
Ag1 I1 Ag1 63.056(5) 11 . ?
Ag1 I1 Ag1 63.056(5) 12 . ?
Ag1 I1 Ag1 116.944(5) 3 . ?
Ag1 I1 Ag1 63.056(5) 2 10 ?
Ag1 I1 Ag1 116.944(5) 11 10 ?
Ag1 I1 Ag1 116.944(5) 12 10 ?
Ag1 I1 Ag1 63.056(5) 3 10 ?
Ag1 I1 Ag1 180.00(2) . 10 ?
Ag1 I2 Ag1 71.72(2) 12 . ?
C6 O1 K1 151.3(4) . . ?
O1 K1 O1 84.82(11) 3 . ?
O1 K1 O1 95.18(11) 3 11_556 ?
O1 K1 O1 95.18(11) . 11_556 ?
O1 K1 O1 95.18(11) 3 10_556 ?
O1 K1 O1 180.0 . 10_556 ?
O1 K1 O1 84.82(11) 11_556 10_556 ?
O1 K1 O1 180.0 3 12_556 ?
O1 K1 O1 95.18(11) . 12_556 ?
O1 K1 O1 84.82(11) 11_556 12_556 ?
O1 K1 O1 84.82(11) 10_556 12_556 ?
O1 K1 O1 84.82(11) 3 2 ?
O1 K1 O1 84.82(11) . 2 ?
O1 K1 O1 180.0 11_556 2 ?
O1 K1 O1 95.18(11) 10_556 2 ?
O1 K1 O1 95.18(11) 12_556 2 ?
C1 N1 C5 116.5(4) . . ?
C1 N1 Ag1 120.6(3) . . ?
C5 N1 Ag1 122.6(3) . . ?
C6 N2 N3 120.2(5) . . ?
C6 N2 H2A 125(3) . . ?
N3 N2 H2A 114(3) . . ?
C7 N3 N2 119.7(5) . . ?
C7 N3 H3A 122(4) . . ?
N2 N3 H3A 118(4) . . ?
C12 N4 C8 117.0(5) . . ?
N1 C1 C2 124.4(5) . . ?
N1 C1 H1A 117.8 . . ?
C2 C1 H1A 117.8 . . ?
C1 C2 C3 118.0(5) . . ?
C1 C2 H2B 121.0 . . ?
C3 C2 H2B 121.0 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 C6 118.8(4) . . ?
C4 C3 C6 122.3(4) . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 H4B 120.8 . . ?
C3 C4 H4B 120.8 . . ?
N1 C5 C4 123.8(5) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
O1 C6 N2 123.1(5) . . ?
O1 C6 C3 121.9(4) . . ?
N2 C6 C3 115.0(4) . . ?
O2 C7 N3 122.8(5) . . ?
O2 C7 C11 121.7(5) . . ?
N3 C7 C11 115.3(5) . . ?
N4 C8 C9 122.6(5) . . ?
N4 C8 H8A 118.7 . . ?
C9 C8 H8A 118.7 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 118.0(4) . . ?
C12 C11 C7 124.3(4) . . ?
C10 C11 C7 117.6(5) . . ?
N4 C12 C11 123.8(5) . . ?
N4 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
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
Ag1 N1 2.372(4) . ?
Ag1 I2 2.7414(7) 11 ?
Ag1 I2 2.7762(7) . ?
Ag1 I1 3.0906(7) . ?
Ag1 Ag1 3.2322(8) 11 ?
Ag1 Ag1 3.2322(8) 12 ?
I1 Ag1 3.0906(7) 2 ?
I1 Ag1 3.0906(7) 11 ?
I1 Ag1 3.0906(7) 12 ?
I1 Ag1 3.0906(7) 3 ?
I1 Ag1 3.0906(7) 10 ?
I2 Ag1 2.7414(7) 12 ?
O1 C6 1.222(6) . ?
O1 K1 2.666(4) . ?
O2 C7 1.220(6) . ?
K1 O1 2.666(4) 3 ?
K1 O1 2.666(4) 11_556 ?
K1 O1 2.666(4) 10_556 ?
K1 O1 2.666(4) 12_556 ?
K1 O1 2.666(4) 2 ?
N1 C1 1.330(7) . ?
N1 C5 1.330(7) . ?
N2 C6 1.336(6) . ?
N2 N3 1.396(6) . ?
N2 H2A 0.80(4) . ?
N3 C7 1.344(7) . ?
N3 H3A 0.86(5) . ?
N4 C12 1.334(6) . ?
N4 C8 1.347(7) . ?
C1 C2 1.375(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.380(7) . ?
C2 H2B 0.9300 . ?
C3 C4 1.383(7) . ?
C3 C6 1.491(7) . ?
C4 C5 1.380(7) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C11 1.500(7) . ?
C8 C9 1.369(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.367(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.382(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(7) . ?
C12 H12A 0.9300 . ?
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
N1 Ag1 I1 Ag1 89.13(11) . . . 2 ?
I2 Ag1 I1 Ag1 -158.882(14) 11 . . 2 ?
I2 Ag1 I1 Ag1 -13.33(3) . . . 2 ?
Ag1 Ag1 I1 Ag1 180.0 11 . . 2 ?
Ag1 Ag1 I1 Ag1 -34.05(3) 12 . . 2 ?
N1 Ag1 I1 Ag1 -90.87(11) . . . 11 ?
I2 Ag1 I1 Ag1 21.118(14) 11 . . 11 ?
I2 Ag1 I1 Ag1 166.67(3) . . . 11 ?
Ag1 Ag1 I1 Ag1 145.95(3) 12 . . 11 ?
N1 Ag1 I1 Ag1 123.19(11) . . . 12 ?
I2 Ag1 I1 Ag1 -124.83(3) 11 . . 12 ?
I2 Ag1 I1 Ag1 20.722(10) . . . 12 ?
Ag1 Ag1 I1 Ag1 -145.95(3) 11 . . 12 ?
N1 Ag1 I1 Ag1 -56.81(11) . . . 3 ?
I2 Ag1 I1 Ag1 55.17(3) 11 . . 3 ?
I2 Ag1 I1 Ag1 -159.278(10) . . . 3 ?
Ag1 Ag1 I1 Ag1 34.05(3) 11 . . 3 ?
Ag1 Ag1 I1 Ag1 180.0 12 . . 3 ?
N1 Ag1 I1 Ag1 -133(32) . . . 10 ?
I2 Ag1 I1 Ag1 -21(32) 11 . . 10 ?
I2 Ag1 I1 Ag1 124(32) . . . 10 ?
Ag1 Ag1 I1 Ag1 -42(32) 11 . . 10 ?
Ag1 Ag1 I1 Ag1 104(32) 12 . . 10 ?
N1 Ag1 I2 Ag1 -119.81(11) . . . 12 ?
I2 Ag1 I2 Ag1 114.21(4) 11 . . 12 ?
I1 Ag1 I2 Ag1 -21.994(11) . . . 12 ?
Ag1 Ag1 I2 Ag1 17.77(7) 11 . . 12 ?
C6 O1 K1 O1 140.6(7) . . . 3 ?
C6 O1 K1 O1 -124.7(7) . . . 11_556 ?
C6 O1 K1 O1 103(100) . . . 10_556 ?
C6 O1 K1 O1 -39.4(7) . . . 12_556 ?
C6 O1 K1 O1 55.3(7) . . . 2 ?
I2 Ag1 N1 C1 -176.0(4) 11 . . . ?
I2 Ag1 N1 C1 45.4(4) . . . . ?
I1 Ag1 N1 C1 -64.1(4) . . . . ?
Ag1 Ag1 N1 C1 -122.6(4) 11 . . . ?
Ag1 Ag1 N1 C1 -8.5(4) 12 . . . ?
I2 Ag1 N1 C5 10.2(4) 11 . . . ?
I2 Ag1 N1 C5 -128.4(4) . . . . ?
I1 Ag1 N1 C5 122.2(4) . . . . ?
Ag1 Ag1 N1 C5 63.6(4) 11 . . . ?
Ag1 Ag1 N1 C5 177.8(4) 12 . . . ?
C6 N2 N3 C7 -105.4(6) . . . . ?
C5 N1 C1 C2 -1.0(8) . . . . ?
Ag1 N1 C1 C2 -175.1(4) . . . . ?
N1 C1 C2 C3 2.0(8) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C1 C2 C3 C6 -178.5(5) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C6 C3 C4 C5 177.0(5) . . . . ?
C1 N1 C5 C4 -0.6(8) . . . . ?
Ag1 N1 C5 C4 173.4(4) . . . . ?
C3 C4 C5 N1 1.2(9) . . . . ?
K1 O1 C6 N2 80.0(9) . . . . ?
K1 O1 C6 C3 -102.1(7) . . . . ?
N3 N2 C6 O1 0.8(8) . . . . ?
N3 N2 C6 C3 -177.2(5) . . . . ?
C2 C3 C6 O1 39.9(7) . . . . ?
C4 C3 C6 O1 -137.3(5) . . . . ?
C2 C3 C6 N2 -142.2(5) . . . . ?
C4 C3 C6 N2 40.7(7) . . . . ?
N2 N3 C7 O2 -2.6(8) . . . . ?
N2 N3 C7 C11 -179.2(4) . . . . ?
C12 N4 C8 C9 -1.4(8) . . . . ?
N4 C8 C9 C10 -0.4(9) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
C9 C10 C11 C12 -1.4(8) . . . . ?
C9 C10 C11 C7 -178.2(5) . . . . ?
O2 C7 C11 C12 -161.7(5) . . . . ?
N3 C7 C11 C12 15.0(7) . . . . ?
O2 C7 C11 C10 14.8(7) . . . . ?
N3 C7 C11 C10 -168.5(4) . . . . ?
C8 N4 C12 C11 1.7(8) . . . . ?
C10 C11 C12 N4 -0.4(8) . . . . ?
C7 C11 C12 N4 176.2(5) . . . . ?
