#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306016.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_4306016
loop_
_publ_author_name
'Manuel Temprado'
'James Eric McDonough'
'Arjun Mendiratta'
'Yi-Chou Tsai'
'George C. Fortman'
'Christopher C. Cummins'
'Elena V. Rybak-Akimova'
'Carl D. Hoff'
_publ_section_title
;
Thermodynamic and Kinetic Studies of H Atom Transfer from
HMo(CO)3(η5-C5H5) to Mo(N[t-Bu]Ar)3 and (PhCN)Mo(N[t-Bu]Ar)3: Direct
Insertion of Benzonitrile into the Mo-H Bond of HMo(N[t-Bu]Ar)3 forming
(Ph(H)C=N)Mo(N[t-Bu]Ar)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9380
_journal_page_last               9389
_journal_paper_doi               10.1021/ic800945m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C43 H60 Mo N4'
_chemical_formula_weight         728.89
_chemical_name_common            'molybdenum tris-tBu-anilide benzoketiminate'
_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                 119.5570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.8513(15)
_cell_length_b                   11.7506(5)
_cell_length_c                   20.8316(9)
_cell_measurement_reflns_used    9097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.25
_cell_volume                     8059.6(6)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_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 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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            92905
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_correction_T_min  0.8940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         11807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+8.2133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                10464
_reflns_number_total             11807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800945m_si_002_2.cif
_cod_data_source_block           05069
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306016
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.109805(3) 0.778948(9) 0.137985(6) 0.01286(4) Uani 1 1 d . . .
N1 N 0.14020(3) 0.63643(10) 0.17098(6) 0.0161(2) Uani 1 1 d . . .
N2 N 0.14556(3) 0.91182(9) 0.15647(6) 0.0152(2) Uani 1 1 d . . .
N3 N 0.06360(3) 0.79117(9) 0.15756(6) 0.0151(2) Uani 1 1 d . . .
N4 N 0.08705(3) 0.78139(9) 0.03959(6) 0.0158(2) Uani 1 1 d . . .
C4 C 0.06517(4) 0.80110(12) -0.03109(7) 0.0179(2) Uani 1 1 d . . .
H4A H 0.0391(6) 0.8283(16) -0.0485(10) 0.022(4) Uiso 1 1 d . . .
C11 C 0.16741(4) 0.64036(11) 0.24990(7) 0.0170(2) Uani 1 1 d . . .
C12 C 0.15466(4) 0.60133(12) 0.29846(7) 0.0183(2) Uani 1 1 d . . .
H12 H 0.1282 0.5701 0.2795 0.022 Uiso 1 1 calc R . .
C13 C 0.18059(4) 0.60780(13) 0.37489(8) 0.0212(3) Uani 1 1 d . . .
C14 C 0.21949(5) 0.65229(13) 0.40174(8) 0.0240(3) Uani 1 1 d . . .
H14 H 0.2371 0.6572 0.4535 0.029 Uiso 1 1 calc R . .
C15 C 0.23321(4) 0.68986(13) 0.35430(8) 0.0226(3) Uani 1 1 d . . .
C16 C 0.20675(4) 0.68407(12) 0.27849(8) 0.0200(3) Uani 1 1 d . . .
H16 H 0.2156 0.7103 0.2456 0.024 Uiso 1 1 calc R . .
C17 C 0.14688(5) 0.53778(12) 0.13180(8) 0.0208(3) Uani 1 1 d . . .
C18 C 0.15414(7) 0.42923(14) 0.17773(10) 0.0366(4) Uani 1 1 d . . .
H18A H 0.1783 0.4392 0.2263 0.055 Uiso 1 1 calc R . .
H18B H 0.1583 0.3647 0.1523 0.055 Uiso 1 1 calc R . .
H18C H 0.1305 0.4145 0.1839 0.055 Uiso 1 1 calc R . .
C19 C 0.10888(5) 0.51920(13) 0.05678(9) 0.0258(3) Uani 1 1 d . . .
H19A H 0.1037 0.5873 0.0262 0.039 Uiso 1 1 calc R . .
H19B H 0.0855 0.5048 0.0639 0.039 Uiso 1 1 calc R . .
H19C H 0.1131 0.4537 0.0322 0.039 Uiso 1 1 calc R . .
C21 C 0.15815(4) 0.93807(11) 0.10313(7) 0.0167(2) Uani 1 1 d . . .
C22 C 0.13427(4) 1.00729(12) 0.04209(7) 0.0187(2) Uani 1 1 d . . .
H22 H 0.1100 1.0396 0.0367 0.022 Uiso 1 1 calc R . .
C23 C 0.14565(5) 1.02938(12) -0.01084(8) 0.0218(3) Uani 1 1 d . . .
C24 C 0.18184(5) 0.98291(13) -0.00166(8) 0.0238(3) Uani 1 1 d . . .
H24 H 0.1899 0.9987 -0.0373 0.029 Uiso 1 1 calc R . .
C25 C 0.20627(5) 0.91416(13) 0.05839(9) 0.0230(3) Uani 1 1 d . . .
C26 C 0.19382(4) 0.89169(12) 0.11014(8) 0.0202(3) Uani 1 1 d . . .
H26 H 0.2100 0.8438 0.1510 0.024 Uiso 1 1 calc R . .
C27 C 0.16322(4) 0.98903(12) 0.22274(7) 0.0179(2) Uani 1 1 d . . .
C28 C 0.20988(4) 0.98921(13) 0.26326(8) 0.0236(3) Uani 1 1 d . . .
H28A H 0.2199 0.9118 0.2798 0.035 Uiso 1 1 calc R . .
H28B H 0.2201 1.0399 0.3061 0.035 Uiso 1 1 calc R . .
H28C H 0.2193 1.0160 0.2297 0.035 Uiso 1 1 calc R . .
C29 C 0.14889(5) 1.11170(12) 0.19829(8) 0.0220(3) Uani 1 1 d . . .
H29A H 0.1577 1.1368 0.1636 0.033 Uiso 1 1 calc R . .
H29B H 0.1606 1.1618 0.2415 0.033 Uiso 1 1 calc R . .
H29C H 0.1192 1.1148 0.1741 0.033 Uiso 1 1 calc R . .
C31 C 0.05634(4) 0.68772(11) 0.18647(7) 0.0154(2) Uani 1 1 d . . .
C32 C 0.04482(4) 0.58862(11) 0.14371(7) 0.0177(2) Uani 1 1 d . . .
H32 H 0.0406 0.5911 0.0948 0.021 Uiso 1 1 calc R . .
C33 C 0.03948(4) 0.48617(12) 0.17176(8) 0.0209(3) Uani 1 1 d . . .
C34 C 0.04466(4) 0.48491(12) 0.24294(8) 0.0215(3) Uani 1 1 d . . .
H34 H 0.0412 0.4155 0.2625 0.026 Uiso 1 1 calc R . .
C35 C 0.05485(4) 0.58328(12) 0.28589(7) 0.0184(2) Uani 1 1 d . . .
C36 C 0.06110(4) 0.68456(11) 0.25741(7) 0.0166(2) Uani 1 1 d . . .
H36 H 0.0687 0.7517 0.2866 0.020 Uiso 1 1 calc R . .
C37 C 0.02769(4) 0.86966(11) 0.12191(7) 0.0174(2) Uani 1 1 d . . .
C38 C 0.04094(4) 0.97895(12) 0.10011(8) 0.0220(3) Uani 1 1 d . . .
H38A H 0.0630 1.0147 0.1443 0.033 Uiso 1 1 calc R . .
H38B H 0.0179 1.0314 0.0768 0.033 Uiso 1 1 calc R . .
H38C H 0.0505 0.9609 0.0653 0.033 Uiso 1 1 calc R . .
C39 C 0.01205(5) 0.90069(13) 0.17515(9) 0.0254(3) Uani 1 1 d . . .
H39A H 0.0033 0.8315 0.1895 0.038 Uiso 1 1 calc R . .
H39B H -0.0109 0.9532 0.1507 0.038 Uiso 1 1 calc R . .
H39C H 0.0339 0.9372 0.2192 0.038 Uiso 1 1 calc R . .
C41 C 0.07967(5) 0.78929(11) -0.08388(8) 0.0189(3) Uani 1 1 d . . .
C42 C 0.05388(5) 0.81928(13) -0.15810(8) 0.0258(3) Uani 1 1 d . . .
H42 H 0.0271 0.8454 -0.1733 0.031 Uiso 1 1 calc R . .
C43 C 0.06715(6) 0.81112(14) -0.20938(9) 0.0330(4) Uani 1 1 d . . .
H43 H 0.0496 0.8331 -0.2591 0.040 Uiso 1 1 calc R . .
C44 C 0.10556(6) 0.77147(15) -0.18878(10) 0.0344(4) Uani 1 1 d . . .
H44 H 0.1142 0.7642 -0.2243 0.041 Uiso 1 1 calc R . .
C45 C 0.13160(6) 0.74204(16) -0.11533(10) 0.0319(4) Uani 1 1 d . . .
H45 H 0.1582 0.7154 -0.1007 0.038 Uiso 1 1 calc R . .
C46 C 0.11889(5) 0.75144(14) -0.06332(9) 0.0244(3) Uani 1 1 d . . .
H46 H 0.1370 0.7320 -0.0133 0.029 Uiso 1 1 calc R . .
C110 C 0.18338(5) 0.55998(15) 0.12055(9) 0.0288(3) Uani 1 1 d . . .
H11A H 0.2077 0.5717 0.1686 0.043 Uiso 1 1 calc R . .
H11B H 0.1782 0.6280 0.0900 0.043 Uiso 1 1 calc R . .
H11C H 0.1875 0.4944 0.0959 0.043 Uiso 1 1 calc R . .
C131 C 0.16674(5) 0.56602(16) 0.42761(8) 0.0294(3) Uani 1 1 d . . .
H13A H 0.1893 0.5270 0.4693 0.044 Uiso 1 1 calc R . .
H13B H 0.1440 0.5130 0.4018 0.044 Uiso 1 1 calc R . .
H13C H 0.1580 0.6309 0.4458 0.044 Uiso 1 1 calc R . .
C151 C 0.27593(5) 0.73483(15) 0.38426(10) 0.0320(4) Uani 1 1 d . . .
H15A H 0.2952 0.6715 0.4034 0.048 Uiso 1 1 calc R . .
H15B H 0.2820 0.7891 0.4241 0.048 Uiso 1 1 calc R . .
H15C H 0.2782 0.7731 0.3447 0.048 Uiso 1 1 calc R . .
C210 C 0.14927(5) 0.94828(13) 0.27658(8) 0.0210(3) Uani 1 1 d . . .
H21A H 0.1584 0.8699 0.2917 0.031 Uiso 1 1 calc R . .
H21B H 0.1196 0.9512 0.2523 0.031 Uiso 1 1 calc R . .
H21C H 0.1609 0.9977 0.3201 0.031 Uiso 1 1 calc R . .
C231 C 0.11862(5) 1.09978(15) -0.07826(9) 0.0307(3) Uani 1 1 d . . .
H23A H 0.1028 1.0492 -0.1203 0.046 Uiso 1 1 calc R . .
H23B H 0.1354 1.1503 -0.0896 0.046 Uiso 1 1 calc R . .
H23C H 0.1001 1.1455 -0.0686 0.046 Uiso 1 1 calc R . .
C251 C 0.24508(6) 0.86204(16) 0.06801(11) 0.0345(4) Uani 1 1 d . . .
H25A H 0.2472 0.8761 0.0237 0.052 Uiso 1 1 calc R . .
H25B H 0.2448 0.7798 0.0757 0.052 Uiso 1 1 calc R . .
H25C H 0.2684 0.8964 0.1108 0.052 Uiso 1 1 calc R . .
C310 C -0.00690(4) 0.81294(13) 0.05309(8) 0.0233(3) Uani 1 1 d . . .
H31A H -0.0153 0.7430 0.0675 0.035 Uiso 1 1 calc R . .
H31B H 0.0026 0.7945 0.0182 0.035 Uiso 1 1 calc R . .
H31C H -0.0300 0.8652 0.0297 0.035 Uiso 1 1 calc R . .
C331 C 0.02713(6) 0.38027(14) 0.12462(10) 0.0324(4) Uani 1 1 d . . .
H33A H 0.0507 0.3298 0.1412 0.049 Uiso 1 1 calc R . .
H33B H 0.0171 0.4014 0.0730 0.049 Uiso 1 1 calc R . .
H33C H 0.0056 0.3408 0.1291 0.049 Uiso 1 1 calc R . .
C351 C 0.05836(5) 0.58126(14) 0.36119(8) 0.0243(3) Uani 1 1 d . . .
H35A H 0.0319 0.5988 0.3566 0.036 Uiso 1 1 calc R . .
H35B H 0.0783 0.6381 0.3929 0.036 Uiso 1 1 calc R . .
H35C H 0.0672 0.5056 0.3831 0.036 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'
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
_geom_angle_publ_flag
N4 Mo1 N1 106.48(5) . . ?
N4 Mo1 N2 96.14(5) . . ?
N1 Mo1 N2 112.38(5) . . ?
N4 Mo1 N3 105.00(5) . . ?
N1 Mo1 N3 114.50(5) . . ?
N2 Mo1 N3 119.37(5) . . ?
C11 N1 C17 115.07(10) . . ?
C11 N1 Mo1 109.73(8) . . ?
C17 N1 Mo1 133.99(9) . . ?
C21 N2 C27 114.32(10) . . ?
C21 N2 Mo1 118.29(8) . . ?
C27 N2 Mo1 127.35(8) . . ?
C31 N3 C37 114.31(10) . . ?
C31 N3 Mo1 113.16(8) . . ?
C37 N3 Mo1 128.07(8) . . ?
C4 N4 Mo1 166.84(11) . . ?
N4 C4 C41 124.62(13) . . ?
C12 C11 C16 119.17(12) . . ?
C12 C11 N1 120.42(12) . . ?
C16 C11 N1 120.41(12) . . ?
C11 C12 C13 120.48(13) . . ?
C14 C13 C12 119.05(13) . . ?
C14 C13 C131 120.41(13) . . ?
C12 C13 C131 120.53(13) . . ?
C13 C14 C15 121.55(13) . . ?
C16 C15 C14 118.45(14) . . ?
C16 C15 C151 120.62(14) . . ?
C14 C15 C151 120.92(14) . . ?
C15 C16 C11 121.28(13) . . ?
N1 C17 C19 109.77(11) . . ?
N1 C17 C110 110.85(12) . . ?
C19 C17 C110 109.39(12) . . ?
N1 C17 C18 109.11(11) . . ?
C19 C17 C18 107.88(14) . . ?
C110 C17 C18 109.78(13) . . ?
C26 C21 C22 118.66(12) . . ?
C26 C21 N2 120.42(12) . . ?
C22 C21 N2 120.88(12) . . ?
C23 C22 C21 120.95(13) . . ?
C22 C23 C24 118.96(14) . . ?
C22 C23 C231 120.40(14) . . ?
C24 C23 C231 120.62(13) . . ?
C25 C24 C23 121.50(13) . . ?
C24 C25 C26 118.43(14) . . ?
C24 C25 C251 121.78(14) . . ?
C26 C25 C251 119.78(15) . . ?
C21 C26 C25 121.49(14) . . ?
N2 C27 C210 108.99(11) . . ?
N2 C27 C29 109.71(11) . . ?
C210 C27 C29 110.06(11) . . ?
N2 C27 C28 112.00(11) . . ?
C210 C27 C28 108.41(12) . . ?
C29 C27 C28 107.64(12) . . ?
C36 C31 C32 119.21(12) . . ?
C36 C31 N3 120.81(12) . . ?
C32 C31 N3 119.98(11) . . ?
C33 C32 C31 121.04(12) . . ?
C32 C33 C34 118.69(13) . . ?
C32 C33 C331 120.08(13) . . ?
C34 C33 C331 121.21(13) . . ?
C35 C34 C33 121.46(13) . . ?
C34 C35 C36 118.91(12) . . ?
C34 C35 C351 120.59(13) . . ?
C36 C35 C351 120.48(13) . . ?
C31 C36 C35 120.63(12) . . ?
N3 C37 C38 108.27(11) . . ?
N3 C37 C39 111.46(11) . . ?
C38 C37 C39 108.37(12) . . ?
N3 C37 C310 109.98(11) . . ?
C38 C37 C310 109.94(12) . . ?
C39 C37 C310 108.79(12) . . ?
C46 C41 C42 118.18(14) . . ?
C46 C41 C4 122.47(13) . . ?
C42 C41 C4 119.33(14) . . ?
C43 C42 C41 120.64(16) . . ?
C44 C43 C42 120.64(16) . . ?
C43 C44 C45 119.45(15) . . ?
C46 C45 C44 120.44(17) . . ?
C45 C46 C41 120.64(15) . . ?
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
Mo1 N4 1.7896(12) . ?
Mo1 N1 1.9547(11) . ?
Mo1 N2 1.9758(11) . ?
Mo1 N3 1.9870(11) . ?
N1 C11 1.4474(17) . ?
N1 C17 1.5089(17) . ?
N2 C21 1.4419(16) . ?
N2 C27 1.5051(17) . ?
N3 C31 1.4419(16) . ?
N3 C37 1.5015(17) . ?
N4 C4 1.3055(17) . ?
C4 C41 1.4578(19) . ?
C11 C12 1.3956(18) . ?
C11 C16 1.4003(19) . ?
C12 C13 1.4008(19) . ?
C13 C14 1.394(2) . ?
C13 C131 1.513(2) . ?
C14 C15 1.396(2) . ?
C15 C16 1.393(2) . ?
C15 C151 1.512(2) . ?
C17 C19 1.530(2) . ?
C17 C110 1.533(2) . ?
C17 C18 1.536(2) . ?
C21 C26 1.3953(19) . ?
C21 C22 1.4006(19) . ?
C22 C23 1.3917(19) . ?
C23 C24 1.397(2) . ?
C23 C231 1.512(2) . ?
C24 C25 1.390(2) . ?
C25 C26 1.3981(19) . ?
C25 C251 1.511(2) . ?
C27 C210 1.5331(19) . ?
C27 C29 1.536(2) . ?
C27 C28 1.5366(19) . ?
C31 C36 1.3983(18) . ?
C31 C32 1.3987(18) . ?
C32 C33 1.3957(19) . ?
C33 C34 1.397(2) . ?
C33 C331 1.509(2) . ?
C34 C35 1.395(2) . ?
C35 C36 1.4010(18) . ?
C35 C351 1.5078(19) . ?
C37 C38 1.5270(19) . ?
C37 C39 1.5364(19) . ?
C37 C310 1.537(2) . ?
C41 C46 1.399(2) . ?
C41 C42 1.407(2) . ?
C42 C43 1.390(2) . ?
C43 C44 1.378(3) . ?
C44 C45 1.394(3) . ?
C45 C46 1.390(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660813
2 PubChem 139128341
