#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:48:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178917 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/46/4114661.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_4114661
loop_
_publ_author_name
'Laurance G. Beauvais'
'Jeffrey R. Long'
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jlong@cchem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 Cyanide-Limited Complexation of Molybdenum(III): Synthesis of Octahedral
 [Mo(CN)6]3- and Cyano-Bridged [Mo2(CN)11]5-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2110
_journal_page_last               2111
_journal_paper_doi               10.1021/ja0175901
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source        synthetic
_chemical_formula_structural     (Et4N)5[Mo2(CN)11]-2DMF-2MeOH
_chemical_formula_sum            'C59 H122 Mo2 N18 O4'
_chemical_formula_weight         1339.63
_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                96.6270(10)
_cell_angle_beta                 107.7700(10)
_cell_angle_gamma                94.8600(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6037(2)
_cell_length_b                   11.9623(3)
_cell_length_c                   15.23160(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1812.82(6)
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
  SAINT (Siemens, 1995), XPREP (Siemens, 1995)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8372
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            'olive green'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       plate
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_obs          0.0604
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1294P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1840
_refine_ls_wR_factor_obs         0.1642
_reflns_number_observed          4128
_reflns_number_total             5085
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0175901_s2_1.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1294P)^2^+0.0000P] 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^)+(0.1294P)^2^+0.0000P] 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               4114661
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
Mo1 Mo 0.56788(4) 0.44366(4) 0.17484(3) 0.0204(2) Uani 1 d .
C1 C 0.5134(5) 0.4880(4) 0.0382(3) 0.0258(11) Uani 0.50 d P
N1 N 0.5134(5) 0.4880(4) 0.0382(3) 0.0258(11) Uani 0.50 d P
C2 C 0.6283(5) 0.3911(5) 0.3121(4) 0.0279(13) Uani 1 d .
N2 N 0.6609(5) 0.3611(4) 0.3846(4) 0.0369(12) Uani 1 d .
C3 C 0.4453(6) 0.5675(5) 0.2145(4) 0.0269(13) Uani 1 d .
C4 C 0.3967(6) 0.3125(5) 0.1447(4) 0.0303(13) Uani 1 d .
C5 C 0.6895(6) 0.3225(5) 0.1339(4) 0.0347(14) Uani 1 d .
C6 C 0.7356(6) 0.5794(5) 0.2233(4) 0.0341(14) Uani 1 d .
N3 N 0.3818(6) 0.6338(4) 0.2323(4) 0.0391(13) Uani 1 d .
N5 N 0.7529(6) 0.2562(5) 0.1126(4) 0.054(2) Uani 1 d .
N4 N 0.3084(6) 0.2440(5) 0.1356(4) 0.0466(14) Uani 1 d .
N6 N 0.8196(6) 0.6539(5) 0.2522(4) 0.057(2) Uani 1 d .
N20 N 1.0000 0.5000 0.0000 0.0257(15) Uani 1 d S
N80 N 1.1825(5) 0.8079(4) 0.3937(3) 0.0316(11) Uani 1 d .
N30 N 1.2240(4) 1.3006(4) 0.4642(3) 0.0253(10) Uani 1 d .
N40 N 1.5354(5) 0.9521(4) 0.1923(3) 0.0294(11) Uani 1 d .
O80 O 1.2819(6) 0.9645(4) 0.4989(4) 0.068(2) Uani 1 d .
C24 C 1.0583(7) 0.4462(6) 0.1634(4) 0.053(2) Uani 1 d .
O90 O 0.8708(6) -0.1100(6) -0.1997(4) 0.081(2) Uani 1 d .
H90 H 0.8166(37) -0.1421(81) -0.1794(14) 0.122 Uiso 1 calc R
C40 C 1.5871(7) 0.8393(5) 0.1693(5) 0.042(2) Uani 1 d .
H40A H 1.6658(7) 0.8322(5) 0.2204(5) 0.051 Uiso 1 calc R
H40B H 1.5195(7) 0.7773(5) 0.1653(5) 0.051 Uiso 1 calc R
C81 C 1.1634(7) 0.6847(5) 0.3750(5) 0.045(2) Uani 1 d .
H81A H 1.2096(36) 0.6597(5) 0.3326(24) 0.068 Uiso 1 calc R
H81B H 1.0699(7) 0.6582(5) 0.3479(28) 0.068 Uiso 1 calc R
H81C H 1.1981(40) 0.6550(5) 0.4323(6) 0.068 Uiso 1 calc R
C80 C 1.2537(6) 0.8614(5) 0.4774(4) 0.0367(15) Uani 1 d .
H80 H 1.2849(6) 0.8170(5) 0.5238(4) 0.044 Uiso 1 calc R
C41 C 1.5079(6) 0.9468(5) 0.2843(4) 0.0364(15) Uani 1 d .
H41A H 1.4477(6) 0.8785(5) 0.2779(4) 0.044 Uiso 1 calc R
H41B H 1.5911(6) 0.9411(5) 0.3321(4) 0.044 Uiso 1 calc R
C45 C 1.4480(7) 1.0476(6) 0.3164(4) 0.050(2) Uani 1 d .
H45A H 1.4334(40) 1.0383(18) 0.3745(16) 0.076 Uiso 1 calc R
H45B H 1.3644(21) 1.0530(22) 0.2704(14) 0.076 Uiso 1 calc R
H45C H 1.5079(20) 1.1156(7) 0.3248(29) 0.076 Uiso 1 calc R
C42 C 1.6350(7) 1.0533(6) 0.1982(5) 0.050(2) Uani 1 d .
H42A H 1.6481(7) 1.0526(6) 0.1379(5) 0.060 Uiso 1 calc R
H42B H 1.5966(7) 1.1218(6) 0.2107(5) 0.060 Uiso 1 calc R
C34 C 1.4554(6) 1.2444(6) 0.5399(5) 0.044(2) Uani 1 d .
H34A H 1.5211(24) 1.2468(31) 0.5999(7) 0.067 Uiso 1 calc R
H34B H 1.4970(30) 1.2744(24) 0.4983(25) 0.067 Uiso 1 calc R
H34C H 1.4167(9) 1.1673(10) 0.5153(29) 0.067 Uiso 1 calc R
C30 C 1.3456(7) 1.3159(6) 0.5501(5) 0.050(2) Uani 1 d .
H30A H 1.3181(7) 1.2962(6) 0.6021(5) 0.060 Uiso 1 calc R
H30B H 1.3826(7) 1.3954(6) 0.5648(5) 0.060 Uiso 1 calc R
C43 C 1.4095(7) 0.9640(7) 0.1156(4) 0.056(2) Uani 1 d .
H43A H 1.3820(7) 1.0376(7) 0.1292(4) 0.067 Uiso 1 calc R
H43B H 1.4293(7) 0.9618(7) 0.0574(4) 0.067 Uiso 1 calc R
C31 C 1.2670(9) 1.3205(7) 0.3790(5) 0.068(2) Uani 1 d .
H31A H 1.3204(9) 1.2618(7) 0.3679(5) 0.081 Uiso 1 calc R
H31B H 1.1877(9) 1.3124(7) 0.3249(5) 0.081 Uiso 1 calc R
C90 C 0.9858(7) -0.0736(7) -0.1292(5) 0.061(2) Uani 1 d .
H90A H 1.0521(17) -0.1219(27) -0.1339(21) 0.091 Uiso 1 calc R
H90B H 0.9701(14) -0.0760(42) -0.0705(5) 0.091 Uiso 1 calc R
H90C H 1.0169(28) 0.0028(16) -0.1330(21) 0.091 Uiso 1 calc R
C32 C 1.1368(8) 1.3876(7) 0.4814(5) 0.061(2) Uani 1 d .
H32A H 1.1843(8) 1.4628(7) 0.4885(5) 0.074 Uiso 1 calc R
H32B H 1.1191(8) 1.3795(7) 0.5394(5) 0.074 Uiso 1 calc R
C25 C 1.0426(8) 0.3014(6) -0.0626(5) 0.061(2) Uani 1 d .
C44 C 1.6217(8) 0.8268(6) 0.0810(5) 0.051(2) Uani 1 d .
H44A H 1.6636(43) 0.7593(22) 0.0762(16) 0.076 Uiso 1 calc R
H44B H 1.6818(37) 0.8916(20) 0.0813(15) 0.076 Uiso 1 calc R
H44C H 1.5418(9) 0.8213(39) 0.0288(5) 0.076 Uiso 1 calc R
C35 C 1.3453(8) 1.4337(6) 0.3876(5) 0.056(2) Uani 1 d .
H35A H 1.3582(43) 1.4427(18) 0.3290(11) 0.084 Uiso 1 calc R
H35B H 1.4305(21) 1.4382(17) 0.4348(25) 0.084 Uiso 1 calc R
H35C H 1.2973(24) 1.4926(6) 0.4046(35) 0.084 Uiso 1 calc R
C47 C 1.2955(7) 0.8740(8) 0.1031(5) 0.075(3) Uani 1 d .
H47A H 1.2222(23) 0.8824(33) 0.0498(25) 0.112 Uiso 1 calc R
H47B H 1.2677(40) 0.8813(33) 0.1577(18) 0.112 Uiso 1 calc R
H47C H 1.3235(19) 0.8005(8) 0.0939(43) 0.112 Uiso 1 calc R
C82 C 1.1259(8) 0.8677(7) 0.3178(5) 0.068(2) Uani 1 d .
H82A H 1.0317(13) 0.8431(36) 0.2920(26) 0.102 Uiso 1 calc R
H82B H 1.1674(41) 0.8523(39) 0.2706(18) 0.102 Uiso 1 calc R
H82C H 1.1405(51) 0.9477(8) 0.3399(9) 0.102 Uiso 1 calc R
C36 C 1.0008(7) 1.3769(8) 0.4010(6) 0.074(3) Uani 1 d .
H36A H 1.0136(14) 1.4139(43) 0.3511(18) 0.111 Uiso 1 calc R
H36B H 0.9369(19) 1.4120(44) 0.4242(12) 0.111 Uiso 1 calc R
H36C H 0.9686(29) 1.2981(8) 0.3783(28) 0.111 Uiso 1 calc R
C33 C 1.1551(9) 1.1824(7) 0.4435(6) 0.073(2) Uani 1 d .
H33A H 1.2174(9) 1.1292(7) 0.4378(6) 0.088 Uiso 1 calc R
H33B H 1.0826(9) 1.1723(7) 0.3850(6) 0.088 Uiso 1 calc R
C46 C 1.7698(8) 1.0593(8) 0.2711(6) 0.078(3) Uani 1 d .
H46A H 1.8305(19) 1.1177(36) 0.2621(27) 0.117 Uiso 1 calc R
H46B H 1.8034(28) 0.9877(18) 0.2656(28) 0.117 Uiso 1 calc R
H46C H 1.7611(14) 1.0763(51) 0.3320(6) 0.117 Uiso 1 calc R
C20 C 0.9397(12) 0.4524(10) 0.0661(8) 0.033(3) Uani 0.50 d P
C21 C 1.0726(12) 0.6253(10) 0.0404(8) 0.035(3) Uani 0.50 d P
C22 C 1.1123(12) 0.4379(10) -0.0186(9) 0.036(3) Uani 0.50 d P
C23 C 1.1135(12) 0.4966(11) 0.0902(8) 0.040(3) Uani 0.50 d P
C37 C 1.0967(10) 1.1586(9) 0.5282(10) 0.126(5) Uani 1 d .
H37A H 1.1250(85) 1.0899(47) 0.5502(49) 0.189 Uiso 1 calc R
H37B H 1.0010(11) 1.1511(85) 0.5059(20) 0.189 Uiso 1 calc R
H37C H 1.1300(81) 1.2208(41) 0.5784(30) 0.189 Uiso 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'
Mo Mo -1.6832 0.6857 '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 Mo1 C1 0.0(4) . .
N1 Mo1 C2 177.1(2) . .
C1 Mo1 C2 177.1(2) . .
N1 Mo1 C5 89.3(2) . .
C1 Mo1 C5 89.3(2) . .
C2 Mo1 C5 87.8(2) . .
N1 Mo1 C6 91.2(2) . .
C1 Mo1 C6 91.2(2) . .
C2 Mo1 C6 89.4(2) . .
C5 Mo1 C6 92.3(2) . .
N1 Mo1 C4 95.0(2) . .
C1 Mo1 C4 95.0(2) . .
C2 Mo1 C4 84.6(2) . .
C5 Mo1 C4 92.2(2) . .
C6 Mo1 C4 172.3(2) . .
N1 Mo1 C3 89.9(2) . .
C1 Mo1 C3 89.9(2) . .
C2 Mo1 C3 93.0(2) . .
C5 Mo1 C3 179.1(2) . .
C6 Mo1 C3 87.4(2) . .
C4 Mo1 C3 88.2(2) . .
N1 Mo1 Mo1 0.43(13) . 2_665
C1 Mo1 Mo1 0.43(13) . 2_665
C2 Mo1 Mo1 176.72(14) . 2_665
C5 Mo1 Mo1 88.96(15) . 2_665
C6 Mo1 Mo1 91.02(14) . 2_665
C4 Mo1 Mo1 95.22(14) . 2_665
C3 Mo1 Mo1 90.24(14) . 2_665
N1 C1 C1 0.0(8) 2_665 2_665
N1 C1 Mo1 178.0(6) 2_665 .
C1 C1 Mo1 178.0(6) 2_665 .
N1 N1 C1 0.0(8) 2_665 2_665
N1 N1 Mo1 178.0(6) 2_665 .
C1 N1 Mo1 178.0(6) 2_665 .
N2 C2 Mo1 178.7(5) . .
N3 C3 Mo1 177.5(5) . .
N4 C4 Mo1 175.1(5) . .
N5 C5 Mo1 178.6(5) . .
N6 C6 Mo1 175.7(6) . .
C20 N20 C20 179.998(3) . 2_765
C20 N20 C23 72.5(7) . .
C20 N20 C23 107.5(7) 2_765 .
C20 N20 C23 107.5(7) . 2_765
C20 N20 C23 72.5(7) 2_765 2_765
C23 N20 C23 179.997(3) . 2_765
C20 N20 C22 65.1(6) . 2_765
C20 N20 C22 114.9(6) 2_765 2_765
C23 N20 C22 111.8(7) . 2_765
C23 N20 C22 68.2(7) 2_765 2_765
C20 N20 C22 114.9(6) . .
C20 N20 C22 65.1(6) 2_765 .
C23 N20 C22 68.2(7) . .
C23 N20 C22 111.8(7) 2_765 .
C22 N20 C22 179.996(2) 2_765 .
C20 N20 C21 68.6(6) . 2_765
C20 N20 C21 111.4(6) 2_765 2_765
C23 N20 C21 108.6(6) . 2_765
C23 N20 C21 71.4(6) 2_765 2_765
C22 N20 C21 102.5(6) 2_765 2_765
C22 N20 C21 77.5(6) . 2_765
C20 N20 C21 111.4(6) . .
C20 N20 C21 68.6(6) 2_765 .
C23 N20 C21 71.4(6) . .
C23 N20 C21 108.6(6) 2_765 .
C22 N20 C21 77.5(6) 2_765 .
C22 N20 C21 102.5(6) . .
C21 N20 C21 179.997(2) 2_765 .
C80 N80 C82 122.0(5) . .
C80 N80 C81 120.3(5) . .
C82 N80 C81 117.6(5) . .
C33 N30 C32 113.1(6) . .
C33 N30 C30 111.2(5) . .
C32 N30 C30 106.8(5) . .
C33 N30 C31 106.2(5) . .
C32 N30 C31 110.0(5) . .
C30 N30 C31 109.6(5) . .
C43 N40 C42 106.4(5) . .
C43 N40 C41 111.0(5) . .
C42 N40 C41 111.9(5) . .
C43 N40 C40 110.0(5) . .
C42 N40 C40 111.6(5) . .
C41 N40 C40 106.0(4) . .
C23 C24 C20 67.7(6) . .
C44 C40 N40 115.0(5) . .
O80 C80 N80 125.5(6) . .
C45 C41 N40 114.2(5) . .
C46 C42 N40 115.7(6) . .
N30 C30 C34 114.1(5) . .
C47 C43 N40 114.1(6) . .
C35 C31 N30 114.9(6) . .
N30 C32 C36 112.9(6) . .
C21 C25 C22 71.2(6) 2_765 .
N30 C33 C37 108.8(7) . .
N20 C20 C22 58.9(5) . 2_765
N20 C20 C24 109.0(7) . .
C22 C20 C24 129.8(9) 2_765 .
N20 C20 C21 58.4(5) . 2_765
C22 C20 C21 92.8(8) 2_765 2_765
C24 C20 C21 123.6(9) . 2_765
N20 C20 C23 55.0(5) . .
C22 C20 C23 96.1(8) 2_765 .
C24 C20 C23 54.1(6) . .
C21 C20 C23 92.1(8) 2_765 .
N20 C21 C25 105.6(7) . 2_765
N20 C21 C20 52.9(5) . 2_765
C25 C21 C20 125.8(8) 2_765 2_765
N20 C21 C23 52.9(5) . .
C25 C21 C23 121.9(9) 2_765 .
C20 C21 C23 86.4(8) 2_765 .
N20 C21 C22 50.1(5) . 2_765
C25 C21 C22 55.5(5) 2_765 2_765
C20 C21 C22 87.1(7) 2_765 2_765
C23 C21 C22 84.5(7) . 2_765
N20 C22 C20 56.0(6) . 2_765
N20 C22 C25 105.7(7) . .
C20 C22 C25 124.2(9) 2_765 .
N20 C22 C23 55.8(5) . .
C20 C22 C23 93.3(8) 2_765 .
C25 C22 C23 120.3(9) . .
N20 C22 C21 52.4(5) . 2_765
C20 C22 C21 89.8(8) 2_765 2_765
C25 C22 C21 53.3(6) . 2_765
C23 C22 C21 87.0(7) . 2_765
N20 C23 C24 110.7(8) . .
N20 C23 C22 56.0(6) . .
C24 C23 C22 131.2(10) . .
N20 C23 C20 52.5(5) . .
C24 C23 C20 58.2(6) . .
C22 C23 C20 93.2(8) . .
N20 C23 C21 55.7(5) . .
C24 C23 C21 126.8(9) . .
C22 C23 C21 86.9(8) . .
C20 C23 C21 89.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 2.125(5) .
Mo1 C1 2.125(5) .
Mo1 C2 2.176(6) .
Mo1 C5 2.180(6) .
Mo1 C6 2.185(7) .
Mo1 C4 2.193(6) .
Mo1 C3 2.201(6) .
Mo1 Mo1 5.4371(8) 2_665
C1 N1 1.187(10) 2_665
C1 C1 1.187(10) 2_665
N1 N1 1.187(10) 2_665
N1 C1 1.187(10) 2_665
C2 N2 1.159(7) .
C3 N3 1.144(7) .
C4 N4 1.154(8) .
C5 N5 1.162(8) .
C6 N6 1.148(8) .
N20 C20 1.486(10) .
N20 C20 1.486(10) 2_765
N20 C23 1.533(11) .
N20 C23 1.533(11) 2_765
N20 C22 1.535(11) 2_765
N20 C22 1.535(11) .
N20 C21 1.588(11) 2_765
N20 C21 1.588(11) .
N80 C80 1.322(7) .
N80 C82 1.431(8) .
N80 C81 1.453(7) .
N30 C33 1.487(9) .
N30 C32 1.502(8) .
N30 C30 1.511(8) .
N30 C31 1.537(8) .
N40 C43 1.512(8) .
N40 C42 1.513(8) .
N40 C41 1.523(7) .
N40 C40 1.542(7) .
O80 C80 1.226(7) .
C24 C23 1.563(14) .
C24 C20 1.640(13) .
O90 C90 1.354(8) .
C40 C44 1.493(9) .
C41 C45 1.511(9) .
C42 C46 1.508(10) .
C34 C30 1.536(9) .
C43 C47 1.500(10) .
C31 C35 1.497(11) .
C32 C36 1.566(10) .
C25 C21 1.656(14) 2_765
C25 C22 1.703(14) .
C33 C37 1.635(12) .
C20 C22 1.63(2) 2_765
C20 C21 1.73(2) 2_765
C20 C23 1.79(2) .
C21 C25 1.656(14) 2_765
C21 C20 1.73(2) 2_765
C21 C23 1.82(2) .
C21 C22 1.95(2) 2_765
C22 C20 1.63(2) 2_765
C22 C23 1.72(2) .
C22 C21 1.95(2) 2_765
