#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:34:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179668 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/21/4512167.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_4512167
loop_
_publ_author_name
'Thorp-Greenwood, Flora L.'
'Kulak, Alexander N.'
'Hardie, Michaele J.'
_publ_section_title
;
 Three-Dimensional Silver-dabco Coordination Polymers with Zeolitic or
 Three-Connected Topology
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5361
_journal_paper_doi               10.1021/cg501231v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C20 H36 Ag N8 O4 Re'
_chemical_formula_weight         746.64
_chemical_name_systematic
; 
 bis(diazabicyclo[2.2.2]octane)silver(I)perrhenate
 acetonitrile solvate
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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                90.00
_cell_formula_units_Z            136
_cell_length_a                   45.6110(10)
_cell_length_b                   45.6110(10)
_cell_length_c                   45.6110(10)
_cell_measurement_temperature    150(2)
_cell_volume                     94887(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            90673
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    5.074
_exptl_absorpt_correction_T_max  0.3636
_exptl_absorpt_correction_T_min  0.3636
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            cube
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             49776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.242
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0782
_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)+(0.1374P)²+5629.2319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2615
_reflns_number_gt                3555
_reflns_number_total             4538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501231v_si_002.cif
_cod_data_source_block           c:
_cod_depositor_comments
'Adding full bibliography for 4512167--4512169.cif.'
_cod_original_sg_symbol_H-M      Fd-3m
_cod_database_code               4512167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/4, z+1/4'
'-x+1/4, -y+1/4, z'
'y+1/4, -x, z+1/4'
'x+1/4, -z, y+1/4'
'x, -y+1/4, -z+1/4'
'x+1/4, z+1/4, -y'
'z+1/4, y+1/4, -x'
'-x+1/4, y, -z+1/4'
'-z, y+1/4, x+1/4'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'y+1/4, x+1/4, -z'
'-y, -x, -z'
'-x, z+1/4, y+1/4'
'-x, -z, -y'
'z+1/4, -y, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'y+1/4, -x+1/2, z+3/4'
'x+1/4, -z+1/2, y+3/4'
'x, -y+3/4, -z+3/4'
'x+1/4, z+3/4, -y+1/2'
'z+1/4, y+3/4, -x+1/2'
'-x+1/4, y+1/2, -z+3/4'
'-z, y+3/4, x+3/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'y+1/4, x+3/4, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+3/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+3/4'
'x+3/4, -z, y+3/4'
'x+1/2, -y+1/4, -z+3/4'
'x+3/4, z+1/4, -y+1/2'
'z+3/4, y+1/4, -x+1/2'
'-x+3/4, y, -z+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'y+3/4, x+1/4, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z+1/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'z+3/4, -y, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+1/4'
'-x+3/4, -y+3/4, z'
'y+3/4, -x+1/2, z+1/4'
'x+3/4, -z+1/2, y+1/4'
'x+1/2, -y+3/4, -z+1/4'
'x+3/4, z+3/4, -y'
'z+3/4, y+3/4, -x'
'-x+3/4, y+1/2, -z+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'y+3/4, x+3/4, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'z+3/4, -y+1/2, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x-1/4, -z-1/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-1/4'
'-x-1/4, z, -y-1/4'
'-x, y-1/4, z-1/4'
'-x-1/4, -z-1/4, y'
'-z-1/4, -y-1/4, x'
'x-1/4, -y, z-1/4'
'z, -y-1/4, -x-1/4'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'-y-1/4, -x-1/4, z'
'y, x, z'
'x, -z-1/4, -y-1/4'
'x, z, y'
'-z-1/4, y, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-y-1/4, x+1/2, -z+1/4'
'-x-1/4, z+1/2, -y+1/4'
'-x, y+1/4, z+1/4'
'-x-1/4, -z+1/4, y+1/2'
'-z-1/4, -y+1/4, x+1/2'
'x-1/4, -y+1/2, z+1/4'
'z, -y+1/4, -x+1/4'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'-y-1/4, -x+1/4, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-z-1/4, y+1/2, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/4, x, -z+1/4'
'-x+1/4, z, -y+1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/4, -z-1/4, y+1/2'
'-z+1/4, -y-1/4, x+1/2'
'x+1/4, -y, z+1/4'
'z+1/2, -y-1/4, -x+1/4'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'-y+1/4, -x-1/4, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z-1/4, -y+1/4'
'x+1/2, z, y+1/2'
'-z+1/4, y, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-1/4'
'x+1/4, y+1/4, -z'
'-y+1/4, x+1/2, -z-1/4'
'-x+1/4, z+1/2, -y-1/4'
'-x+1/2, y+1/4, z-1/4'
'-x+1/4, -z+1/4, y'
'-z+1/4, -y+1/4, x'
'x+1/4, -y+1/2, z-1/4'
'z+1/2, -y+1/4, -x-1/4'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'-y+1/4, -x+1/4, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-z+1/4, y+1/2, -x-1/4'
'z+1/2, y+1/2, x'
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
Re1 Re 0.26044(3) 0.6250 0.1250 0.0523(5) Uani 0.60 4 d SP A 1
Ag1 Ag 0.1250 0.6250 0.1250 0.0217(6) Uani 1 24 d S . .
N1 N 0.1548(2) 0.5952(2) 0.0952(2) 0.028(4) Uani 1 6 d S . .
C1 C 0.1735(2) 0.6137(3) 0.0765(2) 0.073(7) Uani 1 2 d S . .
H1A H 0.1860 0.6264 0.0889 0.088 Uiso 0.50 1 calc PR . .
H1B H 0.1611 0.6264 0.0640 0.088 Uiso 0.50 1 calc PR . .
Re2 Re 0.26204(13) 0.59946(12) 0.15054(12) 0.0983(18) Uani 0.20 2 d SP B 2
Ag2 Ag 0.217598(19) 0.532402(19) 0.032402(19) 0.0226(4) Uani 1 6 d S . .
N2 N 0.1875(2) 0.5625(2) 0.0625(2) 0.027(4) Uani 1 6 d S . .
C2 C 0.1935(3) 0.5934(4) 0.0565(3) 0.090(9) Uani 1 2 d S . .
H2A H 0.1896 0.5976 0.0356 0.108 Uiso 0.50 1 calc PR . .
H2B H 0.2144 0.5976 0.0604 0.108 Uiso 0.50 1 calc PR . .
Re3 Re 0.42494(7) 0.55711(4) 0.19289(4) 0.0761(8) Uani 0.50 2 d SP C 1
Ag3 Ag 0.371339(19) 0.567597(13) 0.067597(13) 0.0233(3) Uani 1 2 d S . .
N3 N 0.2672(2) 0.54341(16) 0.04341(16) 0.028(2) Uani 1 2 d S . .
C3 C 0.2868(3) 0.5256(2) 0.0256(2) 0.052(4) Uani 1 2 d S . .
H3A H 0.2830 0.5295 0.0046 0.062 Uiso 0.50 1 calc PR . .
H3B H 0.2830 0.5046 0.0295 0.062 Uiso 0.50 1 calc PR . .
Re4 Re 0.44251(10) 0.56398(5) 0.18602(5) 0.0853(12) Uani 0.40 2 d SP D 2
N4 N 0.3214(2) 0.55554(17) 0.05554(17) 0.028(2) Uani 1 2 d S . .
C4 C 0.3193(3) 0.5331(2) 0.0331(2) 0.055(5) Uani 1 2 d S . .
H4A H 0.3294 0.5151 0.0400 0.066 Uiso 0.50 1 calc PR . .
H4B H 0.3294 0.5400 0.0151 0.066 Uiso 0.50 1 calc PR . .
Re5 Re 0.2500 0.5000 0.2500 0.050(3) Uani 0.12 12 d SP . .
N5 N 0.3721(2) 0.60474(16) 0.10474(16) 0.027(2) Uani 1 2 d S . .
C5 C 0.3057(3) 0.5817(3) 0.0448(5) 0.090(6) Uani 1 1 d . . .
H5A H 0.3152 0.5889 0.0266 0.108 Uiso 1 1 calc R . .
H5B H 0.3068 0.5975 0.0596 0.108 Uiso 1 1 calc R . .
N6 N 0.39391(17) 0.52385(16) 0.08458(17) 0.0304(16) Uani 1 1 d . . .
C6 C 0.2730(3) 0.5742(3) 0.0384(5) 0.090(6) Uani 1 1 d . . .
H6A H 0.2602 0.5861 0.0512 0.108 Uiso 1 1 calc R . .
H6B H 0.2683 0.5791 0.0178 0.108 Uiso 1 1 calc R . .
C7 C 0.3568(3) 0.5947(3) 0.1314(3) 0.063(4) Uani 1 1 d . . .
H7A H 0.3666 0.5769 0.1390 0.076 Uiso 1 1 calc R . .
H7B H 0.3363 0.5894 0.1265 0.076 Uiso 1 1 calc R . .
C8 C 0.4027(3) 0.6136(2) 0.1136(2) 0.040(3) Uani 1 2 d S . .
H8A H 0.4134 0.5962 0.1210 0.048 Uiso 0.50 1 calc PR . .
H8B H 0.4134 0.6210 0.0962 0.048 Uiso 0.50 1 calc PR . .
C9 C 0.3772(3) 0.5146(3) 0.1099(3) 0.076(5) Uani 1 1 d . . .
H9A H 0.3565 0.5114 0.1042 0.091 Uiso 1 1 calc R . .
H9B H 0.3778 0.5301 0.1250 0.091 Uiso 1 1 calc R . .
C10 C 0.3938(4) 0.4995(2) 0.0624(3) 0.064(4) Uani 1 1 d . . .
H10A H 0.4051 0.5055 0.0449 0.077 Uiso 1 1 calc R . .
H10B H 0.3734 0.4953 0.0562 0.077 Uiso 1 1 calc R . .
C11 C 0.4245(3) 0.5280(2) 0.0926(3) 0.057(3) Uani 1 1 d . . .
H11A H 0.4260 0.5444 0.1068 0.068 Uiso 1 1 calc R . .
H11B H 0.4359 0.5334 0.0749 0.068 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'
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'
Re Re -1.0185 7.2310 '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
N1 Ag1 N1 109.476(2) 146_465 124_655
N1 Ag1 N1 109.471(1) 146_465 3_565
N1 Ag1 N1 109.470(1) 124_655 3_565
N1 Ag1 N1 109.471(1) 146_465 .
N1 Ag1 N1 109.471(4) 124_655 .
N1 Ag1 N1 109.469(1) 3_565 .
C1 N1 C1 109.3(9) . 87
C1 N1 C1 109.3(9) . 40_554
C1 N1 C1 109.3(9) 87 40_554
C1 N1 Ag1 109.7(9) . .
C1 N1 Ag1 109.7(9) 87 .
C1 N1 Ag1 109.7(9) 40_554 .
N1 C1 C2 109.2(13) . .
N3 Ag2 N3 111.1(2) . 40_554
N3 Ag2 N3 111.1(2) . 87
N3 Ag2 N3 111.1(2) 40_554 87
N3 Ag2 N2 107.8(3) . .
N3 Ag2 N2 107.8(3) 40_554 .
N3 Ag2 N2 107.8(3) 87 .
C2 N2 C2 109.1(9) . 40_554
C2 N2 C2 109.1(9) . 87
C2 N2 C2 109.1(9) 40_554 87
C2 N2 Ag2 109.8(9) . .
C2 N2 Ag2 109.8(9) 40_554 .
C2 N2 Ag2 109.8(9) 87 .
N2 C2 C1 110.3(13) . .
N6 Ag3 N6 111.1(4) . 142_554
N6 Ag3 N5 110.9(2) . .
N6 Ag3 N5 110.9(2) 142_554 .
N6 Ag3 N4 107.0(2) . .
N6 Ag3 N4 107.0(2) 142_554 .
N5 Ag3 N4 109.6(4) . .
C6 N3 C6 105.9(18) . 142_554
C6 N3 C3 109.9(10) . .
C6 N3 C3 109.9(10) 142_554 .
C6 N3 Ag2 110.3(6) . .
C6 N3 Ag2 110.3(6) 142_554 .
C3 N3 Ag2 110.5(8) . .
N3 C3 C4 110.0(12) . .
C4 N4 C5 107.8(10) . .
C4 N4 C5 107.8(10) . 142_554
C5 N4 C5 107.7(17) . 142_554
C4 N4 Ag3 112.4(8) . .
C5 N4 Ag3 110.5(6) . .
C5 N4 Ag3 110.5(6) 142_554 .
N4 C4 C3 111.5(12) . .
C7 N5 C7 107.0(14) 142_554 .
C7 N5 C8 107.4(8) 142_554 .
C7 N5 C8 107.4(8) . .
C7 N5 Ag3 110.8(6) 142_554 .
C7 N5 Ag3 110.9(6) . .
C8 N5 Ag3 113.1(7) . .
N4 C5 C6 110.4(9) . .
C9 N6 C11 110.0(11) . .
C9 N6 C10 108.6(10) . .
C11 N6 C10 105.6(10) . .
C9 N6 Ag3 106.2(6) . .
C11 N6 Ag3 112.8(6) . .
C10 N6 Ag3 113.6(6) . .
N3 C6 C5 111.1(9) . .
N5 C7 C7 111.3(6) . 117_566
C8 C8 N5 112.3(6) 6_565 .
N6 C9 C9 110.5(5) . 72_565
N6 C10 C11 110.1(8) . 72_565
N6 C11 C10 111.8(8) . 72_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.357(17) 146_465
Ag1 N1 2.357(18) 124_655
Ag1 N1 2.358(17) 3_565
Ag1 N1 2.358(17) .
N1 C1 1.472(16) .
N1 C1 1.472(16) 87
N1 C1 1.472(16) 40_554
C1 C2 1.59(2) .
Ag2 N3 2.369(10) .
Ag2 N3 2.369(10) 40_554
Ag2 N3 2.369(10) 87
Ag2 N2 2.378(18) .
N2 C2 1.460(17) .
N2 C2 1.460(17) 40_554
N2 C2 1.460(17) 87
Ag3 N6 2.375(7) .
Ag3 N6 2.375(7) 142_554
Ag3 N5 2.396(10) .
Ag3 N4 2.409(10) .
N3 C6 1.446(13) .
N3 C6 1.446(13) 142_554
N3 C3 1.455(18) .
C3 C4 1.56(2) .
N4 C4 1.451(18) .
N4 C5 1.475(13) .
N4 C5 1.475(13) 142_554
N5 C7 1.475(12) 142_554
N5 C7 1.476(12) .
N5 C8 1.511(17) .
C5 C6 1.559(15) .
N6 C9 1.445(14) .
N6 C11 1.456(13) .
N6 C10 1.503(13) .
C7 C7 1.543(19) 117_566
C8 C8 1.47(3) 6_565
C9 C9 1.57(2) 72_565
C10 C11 1.521(14) 72_565
C11 C10 1.521(14) 72_565
