#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:06:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178768 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/22/4102252.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_4102252
loop_
_publ_author_name
'Grant W. Margulieux'
'Nils Weidemann'
'David C. Lacy'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
 Isocyano Analogues of [Co(CO)4]n: A Tetraisocyanide of Cobalt Isolated in
 Three States of Charge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5033
_journal_page_last               5035
_journal_paper_doi               10.1021/ja1012382
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C108 H120 Co N4 O4'
_chemical_formula_weight         1597.01
_chemical_name_common            Co(CNArMes2)4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 112.141(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.708(10)
_cell_length_b                   11.863(4)
_cell_length_c                   27.485(9)
_cell_measurement_reflns_used    3010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.55
_cell_volume                     8972(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31592
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0700
_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)+(0.0306P)²+25.8634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                4402
_reflns_number_total             6449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1012382_si_002_3.cif
_cod_data_source_block           jfig205
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4102252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.54329(16) -0.0027(4) 0.73533(16) 0.0288(11) Uani 1 1 d .
C2 C 0.46937(14) 0.1878(4) 0.69657(16) 0.0272(10) Uani 1 1 d .
C3 C 0.60661(15) -0.1413(3) 0.72806(16) 0.0271(10) Uani 1 1 d .
C4 C 0.64737(15) -0.1519(3) 0.77583(16) 0.0302(11) Uani 1 1 d .
C5 C 0.68470(15) -0.2228(4) 0.77677(18) 0.0338(11) Uani 1 1 d .
H5 H 0.7125 -0.2309 0.8083 0.041 Uiso 1 1 calc R
C6 C 0.68204(16) -0.2818(4) 0.73268(19) 0.0382(12) Uani 1 1 d .
H6 H 0.7085 -0.3281 0.7336 0.046 Uiso 1 1 calc R
C7 C 0.64117(16) -0.2742(4) 0.68700(18) 0.0331(11) Uani 1 1 d .
H7 H 0.6396 -0.3172 0.6572 0.040 Uiso 1 1 calc R
C8 C 0.60232(15) -0.2049(3) 0.68358(17) 0.0284(10) Uani 1 1 d .
C9 C 0.64763(14) -0.0962(4) 0.82483(16) 0.0291(10) Uani 1 1 d .
C10 C 0.64162(15) -0.1631(3) 0.86387(17) 0.0303(11) Uani 1 1 d .
C11 C 0.64156(15) -0.1129(4) 0.90924(18) 0.0347(11) Uani 1 1 d .
H11 H 0.6371 -0.1588 0.9354 0.042 Uiso 1 1 calc R
C12 C 0.64784(14) 0.0030(4) 0.91801(17) 0.0312(11) Uani 1 1 d .
C13 C 0.65348(15) 0.0681(4) 0.87871(17) 0.0359(12) Uani 1 1 d .
H13 H 0.6572 0.1473 0.8836 0.043 Uiso 1 1 calc R
C14 C 0.65389(16) 0.0216(4) 0.83264(18) 0.0336(11) Uani 1 1 d .
C15 C 0.63396(17) -0.2897(3) 0.85643(19) 0.0407(12) Uani 1 1 d .
H15A H 0.6270 -0.3212 0.8858 0.061 Uiso 1 1 calc R
H15B H 0.6634 -0.3247 0.8553 0.061 Uiso 1 1 calc R
H15C H 0.6066 -0.3046 0.8234 0.061 Uiso 1 1 calc R
C16 C 0.64773(17) 0.0562(4) 0.96799(18) 0.0437(13) Uani 1 1 d .
H16A H 0.6304 0.0070 0.9837 0.066 Uiso 1 1 calc R
H16B H 0.6314 0.1295 0.9599 0.066 Uiso 1 1 calc R
H16C H 0.6813 0.0665 0.9928 0.066 Uiso 1 1 calc R
C17 C 0.66124(19) 0.0967(4) 0.79190(19) 0.0502(14) Uani 1 1 d .
H17A H 0.6303 0.1060 0.7621 0.075 Uiso 1 1 calc R
H17B H 0.6851 0.0623 0.7797 0.075 Uiso 1 1 calc R
H17C H 0.6731 0.1706 0.8074 0.075 Uiso 1 1 calc R
C18 C 0.55725(16) -0.2057(3) 0.63458(16) 0.0287(11) Uani 1 1 d .
C19 C 0.51289(15) -0.2428(3) 0.63688(16) 0.0279(10) Uani 1 1 d .
C20 C 0.47215(16) -0.2505(3) 0.59070(16) 0.0330(11) Uani 1 1 d .
H20 H 0.4426 -0.2762 0.5927 0.040 Uiso 1 1 calc R
C21 C 0.47246(18) -0.2225(4) 0.54177(17) 0.0375(12) Uani 1 1 d .
C22 C 0.51632(19) -0.1881(4) 0.54020(17) 0.0403(13) Uani 1 1 d .
H22 H 0.5177 -0.1697 0.5071 0.048 Uiso 1 1 calc R
C23 C 0.55874(18) -0.1792(4) 0.58514(18) 0.0365(12) Uani 1 1 d .
C24 C 0.50728(15) -0.2760(4) 0.68751(16) 0.0311(11) Uani 1 1 d .
H24A H 0.4934 -0.2127 0.7002 0.047 Uiso 1 1 calc R
H24B H 0.5392 -0.2954 0.7140 0.047 Uiso 1 1 calc R
H24C H 0.4856 -0.3413 0.6811 0.047 Uiso 1 1 calc R
C25 C 0.42708(18) -0.2303(4) 0.49270(18) 0.0527(15) Uani 1 1 d .
H25A H 0.4163 -0.1543 0.4794 0.079 Uiso 1 1 calc R
H25B H 0.4014 -0.2680 0.5009 0.079 Uiso 1 1 calc R
H25C H 0.4340 -0.2736 0.4660 0.079 Uiso 1 1 calc R
C26 C 0.60473(19) -0.1402(4) 0.5786(2) 0.0520(15) Uani 1 1 d .
H26A H 0.5971 -0.0775 0.5536 0.078 Uiso 1 1 calc R
H26B H 0.6185 -0.2027 0.5655 0.078 Uiso 1 1 calc R
H26C H 0.6283 -0.1151 0.6127 0.078 Uiso 1 1 calc R
C27 C 0.43828(15) 0.3250(3) 0.61909(16) 0.0282(11) Uani 1 1 d .
C28 C 0.39549(15) 0.3904(4) 0.60421(16) 0.0321(11) Uani 1 1 d .
C29 C 0.38427(16) 0.4560(4) 0.55869(17) 0.0357(12) Uani 1 1 d .
H29 H 0.3559 0.5018 0.5478 0.043 Uiso 1 1 calc R
C30 C 0.41295(17) 0.4562(4) 0.52928(18) 0.0403(12) Uani 1 1 d .
H30 H 0.4034 0.4981 0.4975 0.048 Uiso 1 1 calc R
C31 C 0.45582(16) 0.3951(4) 0.54625(16) 0.0345(11) Uani 1 1 d .
H31 H 0.4759 0.3970 0.5263 0.041 Uiso 1 1 calc R
C32 C 0.47000(15) 0.3307(3) 0.59201(16) 0.0278(10) Uani 1 1 d .
C33 C 0.51954(15) 0.2783(3) 0.61268(15) 0.0277(10) Uani 1 1 d .
C34 C 0.52639(15) 0.1613(3) 0.61377(15) 0.0286(11) Uani 1 1 d .
C35 C 0.57373(16) 0.1195(4) 0.63223(17) 0.0356(12) Uani 1 1 d .
H35 H 0.5785 0.0403 0.6331 0.043 Uiso 1 1 calc R
C36 C 0.61411(16) 0.1891(4) 0.64934(17) 0.0374(12) Uani 1 1 d .
C37 C 0.60666(16) 0.3049(4) 0.64885(16) 0.0357(12) Uani 1 1 d .
H37 H 0.6340 0.3538 0.6611 0.043 Uiso 1 1 calc R
C38 C 0.56042(16) 0.3507(4) 0.63098(17) 0.0328(11) Uani 1 1 d .
C39 C 0.48452(16) 0.0790(4) 0.59413(17) 0.0357(11) Uani 1 1 d .
H39A H 0.4921 0.0195 0.5737 0.053 Uiso 1 1 calc R
H39B H 0.4550 0.1188 0.5719 0.053 Uiso 1 1 calc R
H39C H 0.4793 0.0453 0.6241 0.053 Uiso 1 1 calc R
C40 C 0.66503(17) 0.1420(4) 0.6672(2) 0.0544(15) Uani 1 1 d .
H40A H 0.6645 0.0615 0.6749 0.082 Uiso 1 1 calc R
H40B H 0.6860 0.1818 0.6989 0.082 Uiso 1 1 calc R
H40C H 0.6777 0.1522 0.6393 0.082 Uiso 1 1 calc R
C41 C 0.55408(18) 0.4773(4) 0.63182(19) 0.0448(13) Uani 1 1 d .
H41A H 0.5845 0.5117 0.6553 0.067 Uiso 1 1 calc R
H41B H 0.5281 0.4947 0.6445 0.067 Uiso 1 1 calc R
H41C H 0.5455 0.5074 0.5963 0.067 Uiso 1 1 calc R
C42 C 0.36345(15) 0.3945(3) 0.63485(16) 0.0294(11) Uani 1 1 d .
C43 C 0.38145(14) 0.4272(3) 0.68809(16) 0.0269(10) Uani 1 1 d .
C44 C 0.34965(15) 0.4355(3) 0.71407(17) 0.0310(11) Uani 1 1 d .
H44 H 0.3622 0.4583 0.7498 0.037 Uiso 1 1 calc R
C45 C 0.30064(16) 0.4122(4) 0.69052(18) 0.0345(11) Uani 1 1 d .
C46 C 0.28351(16) 0.3808(3) 0.63796(19) 0.0375(12) Uani 1 1 d .
H46 H 0.2498 0.3651 0.6207 0.045 Uiso 1 1 calc R
C47 C 0.31317(16) 0.3715(3) 0.60964(17) 0.0345(12) Uani 1 1 d .
C48 C 0.29042(16) 0.3357(4) 0.55242(17) 0.0458(13) Uani 1 1 d .
H48A H 0.2623 0.2873 0.5474 0.069 Uiso 1 1 calc R
H48B H 0.3144 0.2940 0.5429 0.069 Uiso 1 1 calc R
H48C H 0.2799 0.4026 0.5301 0.069 Uiso 1 1 calc R
C49 C 0.26720(17) 0.4208(4) 0.7203(2) 0.0521(14) Uani 1 1 d .
H49A H 0.2827 0.3857 0.7550 0.078 Uiso 1 1 calc R
H49B H 0.2366 0.3818 0.7007 0.078 Uiso 1 1 calc R
H49C H 0.2606 0.5003 0.7246 0.078 Uiso 1 1 calc R
C50 C 0.43424(14) 0.4579(4) 0.71848(16) 0.0323(11) Uani 1 1 d .
H50A H 0.4359 0.5226 0.7413 0.048 Uiso 1 1 calc R
H50B H 0.4497 0.4773 0.6938 0.048 Uiso 1 1 calc R
H50C H 0.4511 0.3935 0.7400 0.048 Uiso 1 1 calc R
C1S C 0.2020(3) 1.1192(6) 0.5910(3) 0.117(3) Uani 1 1 d .
H1S1 H 0.1962 1.1074 0.6234 0.176 Uiso 1 1 calc R
H1S2 H 0.1779 1.1724 0.5683 0.176 Uiso 1 1 calc R
H1S3 H 0.2347 1.1500 0.5995 0.176 Uiso 1 1 calc R
C2S C 0.2153(2) 0.9252(6) 0.5909(3) 0.089(2) Uani 1 1 d .
H2S1 H 0.1957 0.9061 0.6120 0.107 Uiso 1 1 calc R
H2S2 H 0.2489 0.9397 0.6160 0.107 Uiso 1 1 calc R
C3S C 0.2168(3) 0.8308(6) 0.5624(3) 0.150(5) Uani 1 1 d .
H3S1 H 0.1836 0.8180 0.5360 0.180 Uiso 1 1 calc R
H3S2 H 0.2379 0.8480 0.5427 0.180 Uiso 1 1 calc R
C4S C 0.2358(4) 0.6404(7) 0.5595(3) 0.190(6) Uani 1 1 d .
H4S1 H 0.2035 0.6211 0.5337 0.285 Uiso 1 1 calc R
H4S2 H 0.2486 0.5767 0.5834 0.285 Uiso 1 1 calc R
H4S3 H 0.2576 0.6570 0.5412 0.285 Uiso 1 1 calc R
Co1 Co 0.5000 0.08871(7) 0.7500 0.0271(2) Uani 1 2 d S
N1 N 0.56946(13) -0.0678(3) 0.72684(13) 0.0307(9) Uani 1 1 d .
N2 N 0.45033(12) 0.2548(3) 0.66289(13) 0.0286(9) Uani 1 1 d .
O1S O 0.1981(2) 1.0217(4) 0.5660(2) 0.154(3) Uani 1 1 d .
O2S O 0.23219(15) 0.7345(4) 0.58800(17) 0.0798(13) Uani 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'
Co Co 0.3494 0.9721 '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'
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 C1 Co1 175.2(4) . .
N2 C2 Co1 177.9(4) . .
N1 C3 C8 120.2(4) . .
N1 C3 C4 118.0(4) . .
C8 C3 C4 121.7(4) . .
C5 C4 C3 118.0(4) . .
C5 C4 C9 121.3(4) . .
C3 C4 C9 120.5(4) . .
C6 C5 C4 120.9(4) . .
C5 C6 C7 120.4(4) . .
C6 C7 C8 121.5(4) . .
C7 C8 C3 117.3(4) . .
C7 C8 C18 119.6(4) . .
C3 C8 C18 123.0(4) . .
C10 C9 C14 119.4(4) . .
C10 C9 C4 118.7(4) . .
C14 C9 C4 121.9(4) . .
C11 C10 C9 119.4(4) . .
C11 C10 C15 119.7(4) . .
C9 C10 C15 120.8(4) . .
C10 C11 C12 122.3(4) . .
C13 C12 C11 117.4(4) . .
C13 C12 C16 121.1(4) . .
C11 C12 C16 121.4(4) . .
C14 C13 C12 122.4(4) . .
C13 C14 C9 119.1(4) . .
C13 C14 C17 119.8(4) . .
C9 C14 C17 121.2(4) . .
C23 C18 C19 118.7(4) . .
C23 C18 C8 121.5(4) . .
C19 C18 C8 119.6(4) . .
C20 C19 C18 119.1(4) . .
C20 C19 C24 117.6(4) . .
C18 C19 C24 123.3(4) . .
C19 C20 C21 123.2(4) . .
C22 C21 C20 116.9(4) . .
C22 C21 C25 121.7(4) . .
C20 C21 C25 121.4(5) . .
C21 C22 C23 122.8(4) . .
C22 C23 C18 119.3(4) . .
C22 C23 C26 118.2(4) . .
C18 C23 C26 122.6(4) . .
N2 C27 C32 118.8(4) . .
N2 C27 C28 119.2(4) . .
C32 C27 C28 122.0(4) . .
C29 C28 C27 116.7(4) . .
C29 C28 C42 119.9(4) . .
C27 C28 C42 123.4(4) . .
C30 C29 C28 122.2(4) . .
C29 C30 C31 119.7(4) . .
C30 C31 C32 121.2(4) . .
C31 C32 C27 118.0(4) . .
C31 C32 C33 119.3(4) . .
C27 C32 C33 122.5(4) . .
C34 C33 C38 119.7(4) . .
C34 C33 C32 122.2(4) . .
C38 C33 C32 118.1(4) . .
C35 C34 C33 118.5(4) . .
C35 C34 C39 118.8(4) . .
C33 C34 C39 122.6(4) . .
C36 C35 C34 122.6(4) . .
C35 C36 C37 118.1(4) . .
C35 C36 C40 121.6(4) . .
C37 C36 C40 120.3(4) . .
C38 C37 C36 121.6(4) . .
C37 C38 C33 119.4(4) . .
C37 C38 C41 119.8(4) . .
C33 C38 C41 120.8(4) . .
C43 C42 C47 118.6(4) . .
C43 C42 C28 121.5(4) . .
C47 C42 C28 119.8(4) . .
C44 C43 C42 119.2(4) . .
C44 C43 C50 117.6(4) . .
C42 C43 C50 123.1(4) . .
C45 C44 C43 123.2(4) . .
C44 C45 C46 116.7(4) . .
C44 C45 C49 121.7(4) . .
C46 C45 C49 121.6(4) . .
C47 C46 C45 123.1(4) . .
C46 C47 C42 119.2(4) . .
C46 C47 C48 118.4(4) . .
C42 C47 C48 122.4(4) . .
O1S C2S C3S 119.6(7) . .
O2S C3S C2S 118.3(7) . .
C2 Co1 C2 100.2(2) . 2_656
C2 Co1 C1 112.29(18) . .
C2 Co1 C1 112.14(18) 2_656 .
C2 Co1 C1 112.14(18) . 2_656
C2 Co1 C1 112.29(18) 2_656 2_656
C1 Co1 C1 107.8(3) . 2_656
C1 N1 C3 167.8(4) . .
C2 N2 C27 164.3(4) . .
C1S O1S C2S 122.8(7) . .
C3S O2S C4S 118.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.180(5) .
C1 Co1 1.839(5) .
C2 N2 1.189(5) .
C2 Co1 1.833(5) .
C3 N1 1.397(5) .
C3 C8 1.401(6) .
C3 C4 1.417(6) .
C4 C5 1.385(6) .
C4 C9 1.497(6) .
C5 C6 1.376(6) .
C6 C7 1.382(6) .
C7 C8 1.391(6) .
C8 C18 1.499(6) .
C9 C10 1.399(6) .
C9 C14 1.416(6) .
C10 C11 1.383(6) .
C10 C15 1.521(6) .
C11 C12 1.396(6) .
C12 C13 1.388(6) .
C12 C16 1.513(6) .
C13 C14 1.385(6) .
C14 C17 1.510(6) .
C18 C23 1.412(6) .
C18 C19 1.413(6) .
C19 C20 1.388(6) .
C19 C24 1.514(6) .
C20 C21 1.389(6) .
C21 C22 1.382(7) .
C21 C25 1.508(6) .
C22 C23 1.397(6) .
C23 C26 1.515(6) .
C27 N2 1.395(5) .
C27 C32 1.405(6) .
C27 C28 1.412(6) .
C28 C29 1.402(6) .
C28 C42 1.491(6) .
C29 C30 1.378(6) .
C30 C31 1.385(6) .
C31 C32 1.394(6) .
C32 C33 1.498(6) .
C33 C34 1.402(6) .
C33 C38 1.416(6) .
C34 C35 1.393(6) .
C34 C39 1.512(6) .
C35 C36 1.384(6) .
C36 C37 1.391(6) .
C36 C40 1.510(6) .
C37 C38 1.384(6) .
C38 C41 1.515(6) .
C42 C43 1.410(6) .
C42 C47 1.416(6) .
C43 C44 1.386(6) .
C43 C50 1.517(5) .
C44 C45 1.380(6) .
C45 C46 1.389(6) .
C45 C49 1.511(6) .
C46 C47 1.383(6) .
C47 C48 1.520(6) .
C1S O1S 1.328(7) .
C2S O1S 1.333(7) .
C2S C3S 1.378(9) .
C3S O2S 1.330(7) .
C4S O2S 1.391(8) .
Co1 C2 1.833(5) 2_656
Co1 C1 1.839(5) 2_656
