#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/48/4304848.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_4304848
loop_
_publ_author_name
'Jari Konu'
'Heikki M. Tuononen'
'Tristram Chivers'
'Andrea M. Corrente'
'René T. Boeré'
'Tracey L. Roemmele'
_publ_contact_author             'Professor Tristram Chivers'
_publ_contact_author_email       chivers@ucalgary.ca
_publ_section_title
;
In Search of the [PhB(μ-NtBu)2]2As. Radical: Experimental and
Computational Investigations of the Redox Chemistry of Group 15
Bis-boraamidinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3823
_journal_page_last               3831
_journal_paper_doi               10.1021/ic702435e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C30 H39 B Cl N2 P'
_chemical_formula_sum            'C30 H39 B Cl N2 P'
_chemical_formula_weight         504.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.876(3)
_cell_length_b                   12.416(3)
_cell_length_c                   15.917(4)
_cell_measurement_reflns_used    15549
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.27
_cell_volume                     2838.4(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX v1.70-01 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'phiω scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15549
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9691
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (SHELXTL-NT v5.1, Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0435
_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)+(0.0476P)²+1.3432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                3679
_reflns_number_total             4804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702435e-file002_2.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        2838.6(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl 0.36400(4) 0.14641(5) 0.27561(4) 0.04060(17) Uani 1 1 d . . .
P1 P 0.37052(4) 0.07838(5) 0.39896(4) 0.02644(15) Uani 1 1 d . . .
N1 N 0.33403(11) 0.18082(14) 0.44754(12) 0.0255(4) Uani 1 1 d . . .
N2 N 0.25833(11) 0.03848(14) 0.37138(12) 0.0249(4) Uani 1 1 d . . .
B1 B 0.24763(16) 0.12501(19) 0.42773(16) 0.0251(5) Uani 1 1 d . . .
C100 C 0.37343(14) 0.28145(17) 0.48982(15) 0.0252(4) Uani 1 1 d . . .
C101 C 0.45134(14) 0.28223(18) 0.57658(15) 0.0290(5) Uani 1 1 d . . .
C102 C 0.48324(16) 0.38187(19) 0.61850(16) 0.0365(5) Uani 1 1 d . . .
H102 H 0.5355 0.3847 0.6773 0.044 Uiso 1 1 calc R . .
C103 C 0.44025(17) 0.4769(2) 0.57613(18) 0.0417(6) Uani 1 1 d . . .
H103 H 0.4621 0.5439 0.6064 0.050 Uiso 1 1 calc R . .
C104 C 0.36584(17) 0.4741(2) 0.49015(18) 0.0390(6) Uani 1 1 d . . .
H104 H 0.3375 0.5398 0.4614 0.047 Uiso 1 1 calc R . .
C105 C 0.33086(15) 0.37673(18) 0.44392(16) 0.0297(5) Uani 1 1 d . . .
C10 C 0.49864(15) 0.17824(19) 0.62445(15) 0.0317(5) Uani 1 1 d . . .
H10 H 0.4981 0.1283 0.5749 0.038 Uiso 1 1 calc R . .
C11 C 0.44528(18) 0.1223(2) 0.67274(18) 0.0419(6) Uani 1 1 d . . .
H11A H 0.4778 0.0560 0.7025 0.063 Uiso 1 1 calc R . .
H11B H 0.3823 0.1047 0.6268 0.063 Uiso 1 1 calc R . .
H11C H 0.4416 0.1705 0.7199 0.063 Uiso 1 1 calc R . .
C12 C 0.60021(16) 0.1929(2) 0.69351(18) 0.0455(6) Uani 1 1 d . . .
H12A H 0.6263 0.1232 0.7213 0.068 Uiso 1 1 calc R . .
H12B H 0.6037 0.2431 0.7424 0.068 Uiso 1 1 calc R . .
H12C H 0.6358 0.2219 0.6611 0.068 Uiso 1 1 calc R . .
C13 C 0.25118(15) 0.37794(19) 0.34780(16) 0.0340(5) Uani 1 1 d . . .
H13 H 0.2423 0.3028 0.3229 0.041 Uiso 1 1 calc R . .
C14 C 0.16000(17) 0.4139(2) 0.3505(2) 0.0473(6) Uani 1 1 d . . .
H14A H 0.1099 0.4132 0.2874 0.071 Uiso 1 1 calc R . .
H14B H 0.1674 0.4869 0.3760 0.071 Uiso 1 1 calc R . .
H14C H 0.1445 0.3645 0.3898 0.071 Uiso 1 1 calc R . .
C15 C 0.27263(19) 0.4503(2) 0.28128(18) 0.0468(6) Uani 1 1 d . . .
H15A H 0.2200 0.4488 0.2197 0.070 Uiso 1 1 calc R . .
H15B H 0.3287 0.4241 0.2766 0.070 Uiso 1 1 calc R . .
H15C H 0.2829 0.5243 0.3050 0.070 Uiso 1 1 calc R . .
C200 C 0.21711(14) -0.06681(17) 0.34738(15) 0.0254(4) Uani 1 1 d . . .
C201 C 0.15951(14) -0.08830(18) 0.25408(15) 0.0293(5) Uani 1 1 d . . .
C202 C 0.11683(17) -0.1885(2) 0.23123(17) 0.0415(6) Uani 1 1 d . . .
H202 H 0.0772 -0.2044 0.1683 0.050 Uiso 1 1 calc R . .
C203 C 0.13131(18) -0.2659(2) 0.29915(19) 0.0460(6) Uani 1 1 d . . .
H203 H 0.1016 -0.3341 0.2826 0.055 Uiso 1 1 calc R . .
C204 C 0.18876(17) -0.2435(2) 0.39016(17) 0.0390(6) Uani 1 1 d . . .
H204 H 0.1980 -0.2967 0.4361 0.047 Uiso 1 1 calc R . .
C205 C 0.23379(15) -0.14472(18) 0.41699(15) 0.0292(5) Uani 1 1 d . . .
C20 C 0.14116(15) -0.00566(19) 0.17772(15) 0.0330(5) Uani 1 1 d . . .
H20 H 0.1771 0.0608 0.2074 0.040 Uiso 1 1 calc R . .
C21 C 0.03827(16) 0.0248(2) 0.13059(19) 0.0453(6) Uani 1 1 d . . .
H21A H 0.0284 0.0783 0.0821 0.068 Uiso 1 1 calc R . .
H21B H 0.0193 0.0551 0.1767 0.068 Uiso 1 1 calc R . .
H21C H 0.0010 -0.0395 0.1027 0.068 Uiso 1 1 calc R . .
C22 C 0.17478(19) -0.0445(2) 0.10591(18) 0.0501(7) Uani 1 1 d . . .
H22A H 0.2409 -0.0633 0.1373 0.075 Uiso 1 1 calc R . .
H22B H 0.1661 0.0129 0.0607 0.075 Uiso 1 1 calc R . .
H22C H 0.1388 -0.1080 0.0737 0.075 Uiso 1 1 calc R . .
C23 C 0.29899(16) -0.12555(19) 0.51832(16) 0.0353(5) Uani 1 1 d . . .
H23 H 0.3275 -0.0527 0.5229 0.042 Uiso 1 1 calc R . .
C24 C 0.37843(18) -0.2079(3) 0.55391(18) 0.0503(7) Uani 1 1 d . . .
H24A H 0.4192 -0.1930 0.6192 0.076 Uiso 1 1 calc R . .
H24B H 0.4144 -0.2028 0.5171 0.076 Uiso 1 1 calc R . .
H24C H 0.3525 -0.2806 0.5482 0.076 Uiso 1 1 calc R . .
C25 C 0.24741(19) -0.1254(2) 0.58006(18) 0.0488(7) Uani 1 1 d . . .
H25A H 0.2917 -0.1120 0.6445 0.073 Uiso 1 1 calc R . .
H25B H 0.2174 -0.1954 0.5758 0.073 Uiso 1 1 calc R . .
H25C H 0.2000 -0.0687 0.5595 0.073 Uiso 1 1 calc R . .
C300 C 0.17090(14) 0.14420(17) 0.46136(15) 0.0279(5) Uani 1 1 d . . .
C301 C 0.08293(15) 0.09721(18) 0.41494(16) 0.0323(5) Uani 1 1 d . . .
H301 H 0.0701 0.0541 0.3616 0.039 Uiso 1 1 calc R . .
C302 C 0.01410(16) 0.1126(2) 0.44567(18) 0.0404(6) Uani 1 1 d . . .
H302 H -0.0457 0.0815 0.4126 0.049 Uiso 1 1 calc R . .
C303 C 0.03264(17) 0.1734(2) 0.52453(19) 0.0434(6) Uani 1 1 d . . .
H303 H -0.0141 0.1830 0.5462 0.052 Uiso 1 1 calc R . .
C304 C 0.11902(18) 0.2200(2) 0.57166(18) 0.0429(6) Uani 1 1 d . . .
H304 H 0.1318 0.2613 0.6260 0.052 Uiso 1 1 calc R . .
C305 C 0.18723(16) 0.20676(19) 0.53986(17) 0.0359(5) Uani 1 1 d . . .
H305 H 0.2460 0.2407 0.5719 0.043 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 P1 N2 79.40(8) . . ?
N1 P1 Cl1 103.42(7) . . ?
N2 P1 Cl1 104.16(7) . . ?
Cl1 P1 B1 112.55(7) . . ?
C100 N1 B1 134.83(17) . . ?
C100 N1 P1 134.16(13) . . ?
B1 N1 P1 91.01(13) . . ?
C200 N2 B1 132.46(16) . . ?
C200 N2 P1 129.45(14) . . ?
B1 N2 P1 90.58(13) . . ?
N1 B1 N2 98.00(17) . . ?
N1 B1 C300 131.7(2) . . ?
N2 B1 C300 130.1(2) . . ?
N1 B1 P1 49.23(10) . . ?
N2 B1 P1 49.36(10) . . ?
C300 B1 P1 170.49(16) . . ?
C105 C100 C101 122.1(2) . . ?
C105 C100 N1 118.31(19) . . ?
C101 C100 N1 119.53(19) . . ?
C102 C101 C100 117.6(2) . . ?
C102 C101 C10 120.7(2) . . ?
C100 C101 C10 121.62(19) . . ?
C103 C102 C101 121.3(2) . . ?
C103 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C104 C103 C102 119.9(2) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 121.7(2) . . ?
C103 C104 H104 119.2 . . ?
C105 C104 H104 119.2 . . ?
C104 C105 C100 117.3(2) . . ?
C104 C105 C13 119.7(2) . . ?
C100 C105 C13 123.0(2) . . ?
C101 C10 C12 113.8(2) . . ?
C101 C10 C11 112.01(17) . . ?
C12 C10 C11 109.5(2) . . ?
C101 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C105 C13 C14 111.54(19) . . ?
C105 C13 C15 111.58(19) . . ?
C14 C13 C15 109.8(2) . . ?
C105 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C201 C200 C205 121.5(2) . . ?
C201 C200 N2 118.23(19) . . ?
C205 C200 N2 120.23(19) . . ?
C202 C201 C200 118.3(2) . . ?
C202 C201 C20 119.3(2) . . ?
C200 C201 C20 122.4(2) . . ?
C201 C202 C203 121.0(2) . . ?
C201 C202 H202 119.5 . . ?
C203 C202 H202 119.5 . . ?
C204 C203 C202 119.7(2) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C203 C204 C205 121.8(2) . . ?
C203 C204 H204 119.1 . . ?
C205 C204 H204 119.1 . . ?
C204 C205 C200 117.6(2) . . ?
C204 C205 C23 119.5(2) . . ?
C200 C205 C23 122.8(2) . . ?
C201 C20 C21 111.12(19) . . ?
C201 C20 C22 112.0(2) . . ?
C21 C20 C22 110.6(2) . . ?
C201 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C205 C23 C25 112.00(19) . . ?
C205 C23 C24 111.7(2) . . ?
C25 C23 C24 110.3(2) . . ?
C205 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C305 C300 C301 117.8(2) . . ?
C305 C300 B1 121.5(2) . . ?
C301 C300 B1 120.7(2) . . ?
C302 C301 C300 121.0(2) . . ?
C302 C301 H301 119.5 . . ?
C300 C301 H301 119.5 . . ?
C303 C302 C301 120.0(2) . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C304 C303 C302 120.0(2) . . ?
C304 C303 H303 120.0 . . ?
C302 C303 H303 120.0 . . ?
C303 C304 C305 120.1(2) . . ?
C303 C304 H304 119.9 . . ?
C305 C304 H304 119.9 . . ?
C304 C305 C300 121.0(2) . . ?
C304 C305 H305 119.5 . . ?
C300 C305 H305 119.5 . . ?
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
Cl1 P1 2.0990(9) . ?
P1 N1 1.7126(17) . ?
P1 N2 1.7159(17) . ?
P1 B1 2.261(2) . ?
N1 C100 1.431(3) . ?
N1 B1 1.447(3) . ?
N2 C200 1.439(3) . ?
N2 B1 1.455(3) . ?
B1 C300 1.544(3) . ?
C100 C105 1.403(3) . ?
C100 C101 1.408(3) . ?
C101 C102 1.394(3) . ?
C101 C10 1.524(3) . ?
C102 C103 1.385(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.376(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.401(3) . ?
C104 H104 0.9500 . ?
C105 C13 1.514(3) . ?
C10 C12 1.527(3) . ?
C10 C11 1.531(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.533(3) . ?
C13 C15 1.534(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C200 C201 1.398(3) . ?
C200 C205 1.408(3) . ?
C201 C202 1.389(3) . ?
C201 C20 1.521(3) . ?
C202 C203 1.390(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.372(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.391(3) . ?
C204 H204 0.9500 . ?
C205 C23 1.519(3) . ?
C20 C21 1.526(3) . ?
C20 C22 1.531(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.524(3) . ?
C23 C24 1.533(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C300 C305 1.398(3) . ?
C300 C301 1.399(3) . ?
C301 C302 1.388(3) . ?
C301 H301 0.9500 . ?
C302 C303 1.384(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.379(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.387(3) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660791
