#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/19/4101927.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_4101927
loop_
_publ_author_name
'Jared S. Silvia'
'Christopher C. Cummins'
_publ_contact_author_address
;Department of Chemistry
Massachusetts Institute of Technology
Cambridge, MA
02139
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_name        'Christopher C. Cummins'
_publ_section_title
;
 Ligand-Based Reduction of CO2 to CO Mediated by an Anionic Niobium
 Nitride Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2169
_journal_page_last               2171
_journal_paper_doi               10.1021/ja910445r
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C42 H63 N4 Nb O3'
_chemical_formula_sum            'C42 H63 N4 Nb O3'
_chemical_formula_weight         764.87
_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-97
_cell_angle_alpha                83.4910(10)
_cell_angle_beta                 81.0630(10)
_cell_angle_gamma                68.6630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3420(8)
_cell_length_b                   13.7425(11)
_cell_length_c                   15.7297(13)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1725
_cell_measurement_theta_min      2.1640
_cell_volume                     2053.1(3)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39195
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.9182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0370
_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)+(0.0299P)²+1.4011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                8300
_reflns_number_total             10081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910445r_si_001_1.cif
_cod_data_source_block           tBu-2
_cod_database_code               4101927
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_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
Nb1 Nb 1.288440(19) 1.136721(14) 1.253949(11) 0.01295(5) Uani 1 1 d . . .
N1 N 1.15877(17) 1.23366(13) 1.16891(10) 0.0156(3) Uani 1 1 d . . .
N2 N 1.45311(17) 1.17475(13) 1.21348(10) 0.0138(3) Uani 1 1 d . . .
N3 N 1.20440(18) 1.20239(13) 1.36526(10) 0.0163(3) Uani 1 1 d . . .
N4 N 1.43156(18) 0.99771(14) 1.31684(11) 0.0186(4) Uani 1 1 d . . .
O511 O 1.29568(18) 0.94496(13) 1.10735(10) 0.0306(4) Uani 1 1 d . . .
O5 O 1.22007(15) 1.02403(11) 1.23096(9) 0.0176(3) Uani 1 1 d . . .
O411 O 1.58456(19) 0.82312(13) 1.34031(11) 0.0364(4) Uani 1 1 d . . .
C11 C 1.2117(2) 1.29095(16) 1.09714(13) 0.0164(4) Uani 1 1 d . . .
C12 C 1.2198(2) 1.38702(16) 1.10937(13) 0.0188(4) Uani 1 1 d . . .
H12 H 1.1929 1.4136 1.1651 0.023 Uiso 1 1 calc R . .
C13 C 1.2666(2) 1.44519(16) 1.04142(14) 0.0211(4) Uani 1 1 d . . .
C14 C 1.3044(2) 1.40538(17) 0.96009(14) 0.0233(5) Uani 1 1 d . . .
H14 H 1.3359 1.4447 0.9133 0.028 Uiso 1 1 calc R . .
C15 C 1.2973(2) 1.30958(17) 0.94542(13) 0.0213(4) Uani 1 1 d . . .
C16 C 1.2509(2) 1.25283(16) 1.01528(13) 0.0177(4) Uani 1 1 d . . .
H16 H 1.2461 1.1870 1.0066 0.021 Uiso 1 1 calc R . .
C131 C 1.2757(3) 1.54945(18) 1.05623(16) 0.0323(6) Uani 1 1 d . . .
H13A H 1.3555 1.5592 1.0186 0.049 Uiso 1 1 calc R . .
H13B H 1.2880 1.5506 1.1166 0.049 Uiso 1 1 calc R . .
H13C H 1.1893 1.6060 1.0431 0.049 Uiso 1 1 calc R . .
C151 C 1.3441(3) 1.26452(18) 0.85814(14) 0.0278(5) Uani 1 1 d . . .
H15A H 1.3472 1.3203 0.8140 0.042 Uiso 1 1 calc R . .
H15B H 1.2782 1.2334 0.8457 0.042 Uiso 1 1 calc R . .
H15C H 1.4375 1.2106 0.8579 0.042 Uiso 1 1 calc R . .
C17 C 1.0084(2) 1.24462(17) 1.16098(14) 0.0205(4) Uani 1 1 d . . .
C173 C 1.0018(2) 1.17742(19) 1.09041(14) 0.0256(5) Uani 1 1 d . . .
H17A H 1.0229 1.2091 1.0334 0.038 Uiso 1 1 calc R . .
H17B H 0.9078 1.1740 1.0959 0.038 Uiso 1 1 calc R . .
H17C H 1.0705 1.1066 1.0972 0.038 Uiso 1 1 calc R . .
C172 C 0.9205(2) 1.35894(18) 1.13790(16) 0.0270(5) Uani 1 1 d . . .
H17D H 0.9223 1.4035 1.1817 0.041 Uiso 1 1 calc R . .
H17E H 0.8237 1.3648 1.1357 0.041 Uiso 1 1 calc R . .
H17F H 0.9592 1.3814 1.0815 0.041 Uiso 1 1 calc R . .
C171 C 0.9399(2) 1.21087(18) 1.24690(14) 0.0223(5) Uani 1 1 d . . .
H17G H 0.9848 1.1353 1.2586 0.033 Uiso 1 1 calc R . .
H17H H 0.8401 1.2276 1.2438 0.033 Uiso 1 1 calc R . .
H17I H 0.9509 1.2481 1.2933 0.033 Uiso 1 1 calc R . .
C21 C 1.4952(2) 1.23678(15) 1.26502(12) 0.0149(4) Uani 1 1 d . . .
C22 C 1.4782(2) 1.34098(16) 1.23973(13) 0.0189(4) Uani 1 1 d . . .
H22 H 1.4359 1.3726 1.1892 0.023 Uiso 1 1 calc R . .
C23 C 1.5231(2) 1.39887(17) 1.28821(13) 0.0208(4) Uani 1 1 d . . .
C24 C 1.5858(2) 1.35051(17) 1.36158(14) 0.0217(5) Uani 1 1 d . . .
H24 H 1.6183 1.3892 1.3941 0.026 Uiso 1 1 calc R . .
C25 C 1.6022(2) 1.24700(17) 1.38859(13) 0.0194(4) Uani 1 1 d . . .
C26 C 1.5557(2) 1.19057(16) 1.33977(13) 0.0171(4) Uani 1 1 d . . .
H26 H 1.5653 1.1201 1.3575 0.020 Uiso 1 1 calc R . .
C231 C 1.4989(3) 1.51300(19) 1.26373(16) 0.0337(6) Uani 1 1 d . . .
H23A H 1.4129 1.5563 1.2970 0.051 Uiso 1 1 calc R . .
H23B H 1.4901 1.5271 1.2020 0.051 Uiso 1 1 calc R . .
H23C H 1.5782 1.5296 1.2763 0.051 Uiso 1 1 calc R . .
C251 C 1.6648(3) 1.1986(2) 1.47008(15) 0.0308(5) Uani 1 1 d . . .
H25A H 1.6730 1.2530 1.5018 0.046 Uiso 1 1 calc R . .
H25B H 1.7578 1.1461 1.4557 0.046 Uiso 1 1 calc R . .
H25C H 1.6045 1.1650 1.5059 0.046 Uiso 1 1 calc R . .
C27 C 1.5651(2) 1.12113(16) 1.14242(12) 0.0154(4) Uani 1 1 d . . .
C273 C 1.5922(2) 1.20297(17) 1.07474(13) 0.0196(4) Uani 1 1 d . . .
H27A H 1.5037 1.2488 1.0546 0.029 Uiso 1 1 calc R . .
H27B H 1.6569 1.1677 1.0259 0.029 Uiso 1 1 calc R . .
H27C H 1.6334 1.2449 1.1004 0.029 Uiso 1 1 calc R . .
C272 C 1.7014(2) 1.05446(17) 1.17930(14) 0.0205(4) Uani 1 1 d . . .
H27D H 1.7385 1.1001 1.2036 0.031 Uiso 1 1 calc R . .
H27E H 1.7700 1.0163 1.1332 0.031 Uiso 1 1 calc R . .
H27F H 1.6826 1.0045 1.2246 0.031 Uiso 1 1 calc R . .
C271 C 1.5117(2) 1.04866(16) 1.10293(13) 0.0188(4) Uani 1 1 d . . .
H27G H 1.5090 0.9907 1.1448 0.028 Uiso 1 1 calc R . .
H27H H 1.5743 1.0209 1.0510 0.028 Uiso 1 1 calc R . .
H27I H 1.4173 1.0879 1.0877 0.028 Uiso 1 1 calc R . .
C31 C 1.1820(2) 1.31226(17) 1.37213(14) 0.0202(4) Uani 1 1 d . . .
C32 C 1.2534(2) 1.34139(19) 1.42715(15) 0.0251(5) Uani 1 1 d . . .
H32 H 1.3213 1.2889 1.4577 0.030 Uiso 1 1 calc R . .
C33 C 1.2263(3) 1.4468(2) 1.43793(16) 0.0331(6) Uani 1 1 d . . .
C34 C 1.1305(3) 1.5226(2) 1.39034(17) 0.0367(7) Uani 1 1 d . . .
H34 H 1.1148 1.5943 1.3956 0.044 Uiso 1 1 calc R . .
C35 C 1.0573(3) 1.49654(18) 1.33538(16) 0.0311(6) Uani 1 1 d . . .
C36 C 1.0842(2) 1.38994(17) 1.32760(14) 0.0230(5) Uani 1 1 d . . .
H36 H 1.0341 1.3706 1.2908 0.028 Uiso 1 1 calc R . .
C331 C 1.2985(3) 1.4780(2) 1.50065(19) 0.0463(8) Uani 1 1 d . . .
H33A H 1.3516 1.5203 1.4697 0.070 Uiso 1 1 calc R . .
H33B H 1.3625 1.4151 1.5281 0.070 Uiso 1 1 calc R . .
H33C H 1.2285 1.5190 1.5448 0.070 Uiso 1 1 calc R . .
C351 C 0.9508(3) 1.5795(2) 1.2857(2) 0.0476(8) Uani 1 1 d . . .
H35A H 0.9335 1.6483 1.3064 0.071 Uiso 1 1 calc R . .
H35B H 0.8634 1.5652 1.2942 0.071 Uiso 1 1 calc R . .
H35C H 0.9865 1.5788 1.2242 0.071 Uiso 1 1 calc R . .
C37 C 1.1610(2) 1.14848(17) 1.44942(13) 0.0210(5) Uani 1 1 d . . .
C373 C 1.1205(2) 1.05859(17) 1.42858(13) 0.0220(5) Uani 1 1 d . . .
H37A H 1.0416 1.0861 1.3945 0.033 Uiso 1 1 calc R . .
H37B H 1.0934 1.0233 1.4823 0.033 Uiso 1 1 calc R . .
H37C H 1.2003 1.0086 1.3955 0.033 Uiso 1 1 calc R . .
C372 C 1.0315(3) 1.2263(2) 1.49847(15) 0.0333(6) Uani 1 1 d . . .
H37D H 0.9589 1.2580 1.4601 0.050 Uiso 1 1 calc R . .
H37E H 1.0569 1.2813 1.5184 0.050 Uiso 1 1 calc R . .
H37F H 0.9960 1.1895 1.5482 0.050 Uiso 1 1 calc R . .
C371 C 1.2799(3) 1.1046(2) 1.50582(15) 0.0312(6) Uani 1 1 d . . .
H37G H 1.2535 1.0622 1.5550 0.047 Uiso 1 1 calc R . .
H37H H 1.2976 1.1625 1.5268 0.047 Uiso 1 1 calc R . .
H37I H 1.3648 1.0610 1.4718 0.047 Uiso 1 1 calc R . .
C51 C 1.2396(2) 0.94757(16) 1.18072(13) 0.0188(4) Uani 1 1 d . . .
C511 C 1.1831(2) 0.86191(17) 1.22313(14) 0.0234(5) Uani 1 1 d . . .
C514 C 1.0299(2) 0.91142(19) 1.26120(16) 0.0295(5) Uani 1 1 d . . .
H51A H 0.9753 0.9547 1.2161 0.044 Uiso 1 1 calc R . .
H51B H 1.0235 0.9551 1.3079 0.044 Uiso 1 1 calc R . .
H51C H 0.9928 0.8561 1.2840 0.044 Uiso 1 1 calc R . .
C513 C 1.1969(3) 0.7860(2) 1.15593(17) 0.0420(7) Uani 1 1 d . . .
H51D H 1.1641 0.7300 1.1831 0.063 Uiso 1 1 calc R . .
H51E H 1.2952 0.7556 1.1316 0.063 Uiso 1 1 calc R . .
H51F H 1.1404 0.8235 1.1098 0.063 Uiso 1 1 calc R . .
C512 C 1.2705(3) 0.80222(18) 1.29617(16) 0.0303(5) Uani 1 1 d . . .
H51G H 1.2373 0.7461 1.3224 0.045 Uiso 1 1 calc R . .
H51H H 1.2606 0.8506 1.3400 0.045 Uiso 1 1 calc R . .
H51I H 1.3691 0.7720 1.2725 0.045 Uiso 1 1 calc R . .
C41 C 1.5069(2) 0.91111(18) 1.32791(13) 0.0219(5) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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
N2 Nb1 N3 107.10(7) . . ?
N2 Nb1 O5 135.83(6) . . ?
N3 Nb1 O5 114.37(6) . . ?
N2 Nb1 N1 98.06(7) . . ?
N3 Nb1 N1 102.63(7) . . ?
O5 Nb1 N1 87.44(6) . . ?
N2 Nb1 N4 85.94(7) . . ?
N3 Nb1 N4 92.60(7) . . ?
O5 Nb1 N4 77.86(6) . . ?
N1 Nb1 N4 162.23(6) . . ?
C11 N1 C17 110.38(16) . . ?
C11 N1 Nb1 121.02(13) . . ?
C17 N1 Nb1 127.97(12) . . ?
C21 N2 C27 113.94(15) . . ?
C21 N2 Nb1 120.50(12) . . ?
C27 N2 Nb1 123.62(12) . . ?
C31 N3 C37 113.66(15) . . ?
C31 N3 Nb1 119.67(12) . . ?
C37 N3 Nb1 126.65(13) . . ?
C41 N4 Nb1 159.68(16) . . ?
C51 O5 Nb1 145.22(13) . . ?
C12 C11 C16 118.95(18) . . ?
C12 C11 N1 119.83(18) . . ?
C16 C11 N1 121.19(18) . . ?
C11 C12 C13 121.28(19) . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 C131 121.02(19) . . ?
C12 C13 C131 120.5(2) . . ?
C13 C14 C15 121.79(19) . . ?
C14 C15 C16 118.19(19) . . ?
C14 C15 C151 121.64(19) . . ?
C16 C15 C151 120.1(2) . . ?
C11 C16 C15 121.29(19) . . ?
N1 C17 C171 110.08(17) . . ?
N1 C17 C172 110.80(17) . . ?
C171 C17 C172 107.76(18) . . ?
N1 C17 C173 112.05(17) . . ?
C171 C17 C173 108.43(18) . . ?
C172 C17 C173 107.57(18) . . ?
C26 C21 C22 119.90(18) . . ?
C26 C21 N2 119.28(17) . . ?
C22 C21 N2 120.81(18) . . ?
C23 C22 C21 120.3(2) . . ?
C24 C23 C22 118.74(19) . . ?
C24 C23 C231 120.5(2) . . ?
C22 C23 C231 120.7(2) . . ?
C23 C24 C25 121.86(19) . . ?
C24 C25 C26 118.62(19) . . ?
C24 C25 C251 120.50(19) . . ?
C26 C25 C251 120.9(2) . . ?
C25 C26 C21 120.50(19) . . ?
N2 C27 C271 107.07(15) . . ?
N2 C27 C273 109.94(16) . . ?
C271 C27 C273 110.97(17) . . ?
N2 C27 C272 110.70(16) . . ?
C271 C27 C272 108.41(17) . . ?
C273 C27 C272 109.72(17) . . ?
C36 C31 C32 118.7(2) . . ?
C36 C31 N3 120.58(19) . . ?
C32 C31 N3 120.6(2) . . ?
C31 C32 C33 120.9(2) . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 C331 120.4(2) . . ?
C32 C33 C331 120.7(3) . . ?
C35 C34 C33 121.9(2) . . ?
C34 C35 C36 117.9(2) . . ?
C34 C35 C351 121.5(2) . . ?
C36 C35 C351 120.6(2) . . ?
C31 C36 C35 121.7(2) . . ?
C373 C37 N3 109.12(16) . . ?
C373 C37 C371 108.63(19) . . ?
N3 C37 C371 111.65(17) . . ?
C373 C37 C372 107.51(18) . . ?
N3 C37 C372 109.47(18) . . ?
C371 C37 C372 110.36(19) . . ?
O511 C51 O5 123.23(19) . . ?
O511 C51 C511 122.22(19) . . ?
O5 C51 C511 114.54(17) . . ?
C513 C511 C514 110.3(2) . . ?
C513 C511 C51 109.24(18) . . ?
C514 C511 C51 110.11(18) . . ?
C513 C511 C512 109.3(2) . . ?
C514 C511 C512 109.06(19) . . ?
C51 C511 C512 108.80(18) . . ?
N4 C41 O411 179.0(2) . . ?
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
Nb1 N2 1.9530(16) . ?
Nb1 N3 1.9875(16) . ?
Nb1 O5 2.0081(14) . ?
Nb1 N1 2.0532(17) . ?
Nb1 N4 2.1881(18) . ?
N1 C11 1.454(2) . ?
N1 C17 1.530(3) . ?
N2 C21 1.452(2) . ?
N2 C27 1.516(2) . ?
N3 C31 1.456(3) . ?
N3 C37 1.529(3) . ?
N4 C41 1.172(3) . ?
O511 C51 1.207(2) . ?
O5 C51 1.324(2) . ?
O411 C41 1.197(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.392(3) . ?
C13 C131 1.515(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.400(3) . ?
C15 C151 1.507(3) . ?
C17 C171 1.531(3) . ?
C17 C172 1.537(3) . ?
C17 C173 1.547(3) . ?
C21 C26 1.396(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.395(3) . ?
C23 C24 1.392(3) . ?
C23 C231 1.509(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.394(3) . ?
C25 C251 1.502(3) . ?
C27 C271 1.527(3) . ?
C27 C273 1.530(3) . ?
C27 C272 1.535(3) . ?
C31 C36 1.385(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.396(3) . ?
C33 C34 1.389(4) . ?
C33 C331 1.508(4) . ?
C34 C35 1.385(4) . ?
C35 C36 1.404(3) . ?
C35 C351 1.508(4) . ?
C37 C373 1.524(3) . ?
C37 C371 1.530(3) . ?
C37 C372 1.535(3) . ?
C51 C511 1.541(3) . ?
C511 C513 1.524(3) . ?
C511 C514 1.531(3) . ?
C511 C512 1.542(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660091
