#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:08:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179314 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321115.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_4321115
loop_
_publ_author_name
'Theivanayagam C. Deivaraj'
'Philip A.W. Dean'
'Jagadese Jayapurandara Vittal'
_publ_contact_author_address
; Department of Chemistry
  National University of Singapore
  Kent Ridge
  Singapore 119 260
;
_publ_contact_author_email       chmjjv@nus.edu.sg
_publ_contact_author_fax         '(65) 874 2975'
_publ_contact_author_name        'Jagadese J. Vittal'
_publ_contact_author_phone       '(65) 779 1691'
_publ_section_title
;
 Synthesis, Structure, and multi-NMR studies of (Me₄N)[A{M(SC{O}Ph)₃]
 (A = Na, M = Hg; A = K, M = Cd or Hg)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3071
_journal_page_last               3074
_journal_paper_doi               10.1021/ic0000810
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_sum            'C46 H42 Cd2 K N O6 S6'
_chemical_formula_weight         1161.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                71.782(1)
_cell_angle_beta                 85.208(1)
_cell_angle_gamma                69.418(1)
_cell_formula_units_Z            1
_cell_length_a                   10.6670(2)
_cell_length_b                   11.1522(2)
_cell_length_c                   11.9294(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      1.80
_cell_volume                     1261.40(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames ω 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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8026
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'creamy yellow'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'long thin plates, cut'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0002(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_obs          0.0599
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+2.5239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1464
_refine_ls_wR_factor_obs         0.1304
_reflns_number_observed          4192
_reflns_number_total             5692
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0000810_2.cif
_cod_data_source_block           tcd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+2.5239P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+2.5239P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
K1 K 0.5000 0.5000 0.5000 0.0587(4) Uani 1 d S .
Cd1 Cd 0.82632(4) 0.51527(4) 0.59783(4) 0.0596(2) Uani 1 d . .
S1 S 0.7253(2) 0.7400(2) 0.6275(2) 0.0749(5) Uani 1 d . .
S2 S 0.8953(2) 0.3087(2) 0.77123(14) 0.0718(4) Uani 1 d . .
S3 S 0.9060(2) 0.4489(2) 0.41275(14) 0.0682(4) Uani 1 d . .
O1 O 0.5532(5) 0.6201(4) 0.6445(4) 0.0780(12) Uani 1 d . .
O2 O 0.6969(4) 0.3161(4) 0.6527(4) 0.0726(11) Uani 1 d . .
O3 O 0.6661(5) 0.6180(5) 0.3709(4) 0.0895(14) Uani 1 d . .
C1 C 0.5726(6) 0.7172(5) 0.6552(4) 0.0527(12) Uani 1 d . .
C2 C 0.7772(5) 0.2505(5) 0.7361(4) 0.0522(12) Uani 1 d . .
C3 C 0.7595(6) 0.5476(6) 0.3285(5) 0.0561(13) Uani 1 d . .
C11 C 0.4634(5) 0.8204(5) 0.6982(5) 0.0536(12) Uani 1 d . .
C12 C 0.4513(6) 0.9540(6) 0.6646(6) 0.068(2) Uani 1 d . .
H12 H 0.5119(6) 0.9838(6) 0.6129(6) 0.082 Uiso 1 calc R .
C13 C 0.3498(7) 1.0436(7) 0.7073(7) 0.084(2) Uani 1 d . .
H13 H 0.3392(7) 1.1344(7) 0.6812(7) 0.101 Uiso 1 calc R .
C14 C 0.2644(8) 0.9993(9) 0.7881(8) 0.094(2) Uani 1 d . .
H14 H 0.1982(8) 1.0594(9) 0.8192(8) 0.113 Uiso 1 calc R .
C15 C 0.2767(7) 0.8668(9) 0.8229(7) 0.092(2) Uani 1 d . .
H15 H 0.2196(7) 0.8366(9) 0.8788(7) 0.110 Uiso 1 calc R .
C16 C 0.3723(6) 0.7780(7) 0.7760(6) 0.071(2) Uani 1 d . .
H16 H 0.3763(6) 0.6891(7) 0.7964(6) 0.086 Uiso 1 calc R .
C21 C 0.7768(5) 0.1158(5) 0.8107(4) 0.0510(12) Uani 1 d . .
C22 C 0.6659(7) 0.0787(7) 0.8064(6) 0.077(2) Uani 1 d . .
H22 H 0.5928(7) 0.1389(7) 0.7572(6) 0.092 Uiso 1 calc R .
C23 C 0.6624(9) -0.0429(8) 0.8722(7) 0.099(3) Uani 1 d . .
H23 H 0.5857(9) -0.0642(8) 0.8715(7) 0.119 Uiso 1 calc R .
C24 C 0.7747(9) -0.1368(7) 0.9413(6) 0.095(2) Uani 1 d . .
H24 H 0.7742(9) -0.2220(7) 0.9845(6) 0.114 Uiso 1 calc R .
C25 C 0.8846(8) -0.1032(6) 0.9452(6) 0.079(2) Uani 1 d . .
H25 H 0.9592(8) -0.1656(6) 0.9914(6) 0.094 Uiso 1 calc R .
C26 C 0.8865(6) 0.0218(5) 0.8816(5) 0.0615(14) Uani 1 d . .
H26 H 0.9618(6) 0.0440(5) 0.8860(5) 0.074 Uiso 1 calc R .
C31 C 0.7507(6) 0.5386(5) 0.2068(5) 0.0551(13) Uani 1 d . .
C32 C 0.8572(7) 0.4719(6) 0.1502(5) 0.069(2) Uani 1 d . .
H32 H 0.9420(7) 0.4308(6) 0.1864(5) 0.082 Uiso 1 calc R .
C33 C 0.8373(9) 0.4660(7) 0.0378(6) 0.087(2) Uani 1 d . .
H33 H 0.9090(9) 0.4208(7) -0.0007(6) 0.105 Uiso 1 calc R .
C34 C 0.7138(10) 0.5261(8) -0.0149(6) 0.092(2) Uani 1 d . .
H34 H 0.7012(10) 0.5225(8) -0.0899(6) 0.111 Uiso 1 calc R .
C35 C 0.6086(9) 0.5912(8) 0.0409(7) 0.091(2) Uani 1 d . .
H35 H 0.5241(9) 0.6318(8) 0.0040(7) 0.109 Uiso 1 calc R .
C36 C 0.6255(7) 0.5979(7) 0.1513(6) 0.076(2) Uani 1 d . .
H36 H 0.5524(7) 0.6424(7) 0.1889(6) 0.091 Uiso 1 calc R .
N1 N 1.0000 0.0000 0.5000 0.094(3) Uani 1 d SD .
C4 C 1.0528(19) 0.0554(19) 0.5792(14) 0.172(5) Uiso 0.50 d PD .
H4A H 1.0070(19) 0.1507(19) 0.5596(14) 0.206 Uiso 0.50 calc PR -1
H4B H 1.1471(19) 0.0374(19) 0.5681(14) 0.206 Uiso 0.50 calc PR -1
H4C H 1.0379(19) 0.0132(19) 0.6601(14) 0.206 Uiso 0.50 calc PR -1
C5 C 1.0212(20) 0.0707(18) 0.3735(6) 0.172(5) Uiso 0.50 d PD .
H5A H 0.9760(20) 0.1658(18) 0.3570(6) 0.206 Uiso 0.50 calc PR -2
H5B H 0.9858(20) 0.0386(18) 0.3219(6) 0.206 Uiso 0.50 calc PR -2
H5C H 1.1153(20) 0.0526(18) 0.3612(6) 0.206 Uiso 0.50 calc PR -2
C6 C 0.8505(6) 0.0327(20) 0.5176(18) 0.172(5) Uiso 0.50 d PD .
H6A H 0.8074(6) 0.1283(20) 0.4992(18) 0.206 Uiso 0.50 calc PR -3
H6B H 0.8350(6) -0.0099(20) 0.5982(18) 0.206 Uiso 0.50 calc PR -3
H6C H 0.8146(6) 0.0004(20) 0.4665(18) 0.206 Uiso 0.50 calc PR -3
C7 C 1.0690(18) -0.1477(5) 0.5281(18) 0.172(5) Uiso 0.50 d PD .
H7A H 1.0544(18) -0.1909(5) 0.6088(18) 0.206 Uiso 0.50 calc PR -4
H7B H 1.1633(18) -0.1668(5) 0.5164(18) 0.206 Uiso 0.50 calc PR -4
H7C H 1.0338(18) -0.1807(5) 0.4771(18) 0.206 Uiso 0.50 calc PR -4
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'
S S 0.1246 0.1234 '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'
Cd Cd -0.8075 1.2024 '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
O3 K1 O3 179.999(2) 2_666 . ?
O3 K1 O2 92.81(15) 2_666 2_666 ?
O3 K1 O2 87.19(15) . 2_666 ?
O3 K1 O2 87.19(15) 2_666 . ?
O3 K1 O2 92.81(15) . . ?
O2 K1 O2 179.998(1) 2_666 . ?
O3 K1 O1 78.32(14) 2_666 2_666 ?
O3 K1 O1 101.68(14) . 2_666 ?
O2 K1 O1 72.15(14) 2_666 2_666 ?
O2 K1 O1 107.85(14) . 2_666 ?
O3 K1 O1 101.68(14) 2_666 . ?
O3 K1 O1 78.32(14) . . ?
O2 K1 O1 107.85(14) 2_666 . ?
O2 K1 O1 72.15(14) . . ?
O1 K1 O1 179.999(1) 2_666 . ?
O3 K1 C3 18.70(13) 2_666 2_666 ?
O3 K1 C3 161.30(13) . 2_666 ?
O2 K1 C3 83.27(14) 2_666 2_666 ?
O2 K1 C3 96.73(14) . 2_666 ?
O1 K1 C3 90.67(13) 2_666 2_666 ?
O1 K1 C3 89.33(13) . 2_666 ?
O3 K1 C3 161.30(13) 2_666 . ?
O3 K1 C3 18.70(13) . . ?
O2 K1 C3 96.73(14) 2_666 . ?
O2 K1 C3 83.27(14) . . ?
O1 K1 C3 89.33(13) 2_666 . ?
O1 K1 C3 90.67(13) . . ?
C3 K1 C3 180.0 2_666 . ?
O3 K1 Cd1 51.20(11) 2_666 2_666 ?
O3 K1 Cd1 128.80(11) . 2_666 ?
O2 K1 Cd1 48.80(10) 2_666 2_666 ?
O2 K1 Cd1 131.20(10) . 2_666 ?
O1 K1 Cd1 47.09(10) 2_666 2_666 ?
O1 K1 Cd1 132.92(10) . 2_666 ?
C3 K1 Cd1 52.64(9) 2_666 2_666 ?
C3 K1 Cd1 127.36(9) . 2_666 ?
O3 K1 Cd1 128.80(11) 2_666 . ?
O3 K1 Cd1 51.20(11) . . ?
O2 K1 Cd1 131.20(10) 2_666 . ?
O2 K1 Cd1 48.80(10) . . ?
O1 K1 Cd1 132.91(10) 2_666 . ?
O1 K1 Cd1 47.08(10) . . ?
C3 K1 Cd1 127.36(9) 2_666 . ?
C3 K1 Cd1 52.64(9) . . ?
Cd1 K1 Cd1 180.0 2_666 . ?
S1 Cd1 S2 120.21(6) . . ?
S1 Cd1 S3 130.85(6) . . ?
S2 Cd1 S3 108.43(6) . . ?
S1 Cd1 S3 87.82(5) . 2_766 ?
S2 Cd1 S3 93.46(5) . 2_766 ?
S3 Cd1 S3 82.42(5) . 2_766 ?
S1 Cd1 K1 96.15(4) . . ?
S2 Cd1 K1 100.56(4) . . ?
S3 Cd1 K1 80.84(4) . . ?
S3 Cd1 K1 160.87(3) 2_766 . ?
C1 S1 Cd1 90.7(2) . . ?
C2 S2 Cd1 92.5(2) . . ?
C3 S3 Cd1 96.6(2) . . ?
C3 S3 Cd1 130.6(2) . 2_766 ?
Cd1 S3 Cd1 97.58(5) . 2_766 ?
C1 O1 K1 148.0(4) . . ?
C2 O2 K1 166.6(4) . . ?
C3 O3 K1 116.4(4) . . ?
O1 C1 C11 120.4(5) . . ?
O1 C1 S1 122.2(4) . . ?
C11 C1 S1 117.4(4) . . ?
O2 C2 C21 120.4(5) . . ?
O2 C2 S2 122.1(4) . . ?
C21 C2 S2 117.5(4) . . ?
O3 C3 C31 122.0(6) . . ?
O3 C3 S3 119.4(5) . . ?
C31 C3 S3 118.5(4) . . ?
O3 C3 K1 44.9(3) . . ?
C31 C3 K1 113.8(3) . . ?
S3 C3 K1 107.1(2) . . ?
C12 C11 C16 118.9(5) . . ?
C12 C11 C1 122.8(5) . . ?
C16 C11 C1 118.2(5) . . ?
C13 C12 C11 120.2(6) . . ?
C14 C13 C12 120.2(7) . . ?
C15 C14 C13 119.9(7) . . ?
C14 C15 C16 120.5(7) . . ?
C15 C16 C11 120.1(7) . . ?
C26 C21 C22 118.0(5) . . ?
C26 C21 C2 122.3(5) . . ?
C22 C21 C2 119.7(5) . . ?
C23 C22 C21 121.3(6) . . ?
C22 C23 C24 119.7(7) . . ?
C25 C24 C23 119.8(6) . . ?
C24 C25 C26 120.5(6) . . ?
C25 C26 C21 120.6(6) . . ?
C32 C31 C36 119.0(6) . . ?
C32 C31 C3 124.3(6) . . ?
C36 C31 C3 116.7(5) . . ?
C31 C32 C33 119.7(7) . . ?
C34 C33 C32 120.1(7) . . ?
C35 C34 C33 120.4(7) . . ?
C34 C35 C36 120.6(7) . . ?
C35 C36 C31 120.3(7) . . ?
C7 N1 C7 179.997(3) . 2_756 ?
C7 N1 C5 69.4(4) . 2_756 ?
C7 N1 C5 110.7(4) 2_756 2_756 ?
C7 N1 C5 110.6(4) . . ?
C7 N1 C5 69.3(4) 2_756 . ?
C5 N1 C5 179.998(2) 2_756 . ?
C7 N1 C4 69.2(4) . 2_756 ?
C7 N1 C4 110.8(4) 2_756 2_756 ?
C5 N1 C4 108.3(4) 2_756 2_756 ?
C5 N1 C4 71.7(4) . 2_756 ?
C7 N1 C4 110.8(4) . . ?
C7 N1 C4 69.2(4) 2_756 . ?
C5 N1 C4 71.7(4) 2_756 . ?
C5 N1 C4 108.3(4) . . ?
C4 N1 C4 179.997(2) 2_756 . ?
C7 N1 C6 110.4(4) . . ?
C7 N1 C6 69.6(4) 2_756 . ?
C5 N1 C6 71.7(4) 2_756 . ?
C5 N1 C6 108.3(4) . . ?
C4 N1 C6 71.8(4) 2_756 . ?
C4 N1 C6 108.2(4) . . ?
C7 N1 C6 69.6(4) . 2_756 ?
C7 N1 C6 110.4(4) 2_756 2_756 ?
C5 N1 C6 108.3(4) 2_756 2_756 ?
C5 N1 C6 71.7(4) . 2_756 ?
C4 N1 C6 108.2(4) 2_756 2_756 ?
C4 N1 C6 71.8(4) . 2_756 ?
C6 N1 C6 179.998(1) . 2_756 ?
N1 C4 C7 54.7(3) . 2_756 ?
N1 C4 C5 54.0(3) . 2_756 ?
C7 C4 C5 90.4(5) 2_756 2_756 ?
N1 C4 C6 54.2(3) . 2_756 ?
C7 C4 C6 90.3(4) 2_756 2_756 ?
C5 C4 C6 87.5(5) 2_756 2_756 ?
N1 C5 C7 54.7(2) . 2_756 ?
N1 C5 C4 54.3(2) . 2_756 ?
C7 C5 C4 90.7(4) 2_756 2_756 ?
N1 C5 C6 54.4(2) . 2_756 ?
C7 C5 C6 90.4(4) 2_756 2_756 ?
C4 C5 C6 87.8(4) 2_756 2_756 ?
N1 C6 C7 54.4(3) . 2_756 ?
N1 C6 C5 53.9(3) . 2_756 ?
C7 C6 C5 89.9(5) 2_756 2_756 ?
N1 C6 C4 54.0(3) . 2_756 ?
C7 C6 C4 90.0(4) 2_756 2_756 ?
C5 C6 C4 87.3(5) 2_756 2_756 ?
N1 C7 C4 56.1(3) . 2_756 ?
N1 C7 C5 55.9(3) . 2_756 ?
C4 C7 C5 91.9(5) 2_756 2_756 ?
N1 C7 C6 56.1(3) . 2_756 ?
C4 C7 C6 91.8(5) 2_756 2_756 ?
C5 C7 C6 91.7(5) 2_756 2_756 ?
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
K1 O3 2.676(5) 2_666 ?
K1 O3 2.676(5) . ?
K1 O2 2.685(4) 2_666 ?
K1 O2 2.685(4) . ?
K1 O1 2.688(4) 2_666 ?
K1 O1 2.688(4) . ?
K1 C3 3.396(5) 2_666 ?
K1 C3 3.396(5) . ?
K1 Cd1 3.8375(5) 2_666 ?
K1 Cd1 3.8376(5) . ?
Cd1 S1 2.482(2) . ?
Cd1 S2 2.4919(15) . ?
Cd1 S3 2.532(2) . ?
Cd1 S3 3.007(2) 2_766 ?
S1 C1 1.725(6) . ?
S2 C2 1.738(6) . ?
S3 C3 1.740(6) . ?
S3 Cd1 3.007(2) 2_766 ?
O1 C1 1.217(6) . ?
O2 C2 1.226(6) . ?
O3 C3 1.216(7) . ?
C1 C11 1.507(7) . ?
C2 C21 1.489(7) . ?
C3 C31 1.498(7) . ?
C11 C12 1.377(8) . ?
C11 C16 1.389(8) . ?
C12 C13 1.376(9) . ?
C13 C14 1.369(11) . ?
C14 C15 1.365(11) . ?
C15 C16 1.369(9) . ?
C21 C26 1.390(7) . ?
C21 C22 1.394(8) . ?
C22 C23 1.349(9) . ?
C23 C24 1.398(11) . ?
C24 C25 1.359(10) . ?
C25 C26 1.369(8) . ?
C31 C32 1.376(8) . ?
C31 C36 1.383(8) . ?
C32 C33 1.399(9) . ?
C33 C34 1.355(11) . ?
C34 C35 1.355(11) . ?
C35 C36 1.372(10) . ?
N1 C7 1.487(4) . ?
N1 C7 1.487(4) 2_756 ?
N1 C5 1.508(3) 2_756 ?
N1 C5 1.508(3) . ?
N1 C4 1.513(4) 2_756 ?
N1 C4 1.513(4) . ?
N1 C6 1.517(4) . ?
N1 C6 1.517(4) 2_756 ?
C4 C7 1.702(10) 2_756 ?
C4 C5 1.768(10) 2_756 ?
C4 C6 1.777(10) 2_756 ?
C5 C7 1.704(10) 2_756 ?
C5 C4 1.768(10) 2_756 ?
C5 C6 1.772(10) 2_756 ?
C6 C7 1.714(10) 2_756 ?
C6 C5 1.772(10) 2_756 ?
C6 C4 1.777(10) 2_756 ?
C7 C4 1.702(10) 2_756 ?
C7 C5 1.704(10) 2_756 ?
C7 C6 1.714(10) 2_756 ?
