#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/32/7013276.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_7013276
loop_
_publ_author_name
'Masuda, Jason D.'
'Wei, Pingrong'
'Stephan, Douglas W.'
_publ_section_title
;
 Nickel and palladium phosphinimine-imine ligand complexes
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3500
_journal_paper_doi               10.1039/b306110h
_journal_year                    2003
_chemical_formula_sum            'C27 H32 N P'
_chemical_formula_weight         401.50
_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                 98.315(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.355(12)
_cell_length_b                   17.586(10)
_cell_length_c                   13.052(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     4850(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20418
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.488921
_exptl_absorpt_correction_T_min  0.306829
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                4287
_reflns_number_total             6888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306110h.txt
_cod_data_source_block           (C6H3i-Pr2)NC(Me)CH2PPh2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013276
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
P1 P 0.64730(3) 0.41182(3) 0.92687(4) 0.04631(17) Uani 1 1 d . . .
P2 P 0.12799(3) 1.08842(4) 1.17339(5) 0.0570(2) Uani 1 1 d . . .
N1 N 0.50849(7) 0.52013(10) 0.80407(12) 0.0415(4) Uani 1 1 d . . .
N2 N -0.02351(8) 0.99206(10) 1.20738(13) 0.0488(5) Uani 1 1 d . . .
C1 C 0.65808(10) 0.49990(12) 1.00264(16) 0.0441(6) Uani 1 1 d . . .
C2 C 0.71961(11) 0.52851(14) 1.0218(2) 0.0641(7) Uani 1 1 d . . .
H2A H 0.7520 0.5031 0.9954 0.077 Uiso 1 1 calc R . .
C3 C 0.73319(14) 0.59392(17) 1.0793(2) 0.0810(9) Uani 1 1 d . . .
H3A H 0.7746 0.6117 1.0919 0.097 Uiso 1 1 calc R . .
C4 C 0.68605(16) 0.63295(16) 1.1180(2) 0.0766(8) Uani 1 1 d . . .
H4A H 0.6953 0.6771 1.1565 0.092 Uiso 1 1 calc R . .
C5 C 0.62522(13) 0.60612(14) 1.0992(2) 0.0684(7) Uani 1 1 d . . .
H5A H 0.5930 0.6325 1.1247 0.082 Uiso 1 1 calc R . .
C6 C 0.61118(11) 0.54019(13) 1.04256(18) 0.0580(6) Uani 1 1 d . . .
H6A H 0.5697 0.5226 1.0311 0.070 Uiso 1 1 calc R . .
C7 C 0.65595(9) 0.33977(11) 1.02983(16) 0.0433(5) Uani 1 1 d . . .
C8 C 0.62422(11) 0.34125(13) 1.11563(17) 0.0533(6) Uani 1 1 d . . .
H8A H 0.5957 0.3802 1.1227 0.064 Uiso 1 1 calc R . .
C9 C 0.63468(12) 0.28523(15) 1.19069(18) 0.0646(7) Uani 1 1 d . . .
H9A H 0.6131 0.2868 1.2477 0.078 Uiso 1 1 calc R . .
C10 C 0.67687(13) 0.22710(15) 1.1814(2) 0.0693(8) Uani 1 1 d . . .
H10A H 0.6840 0.1898 1.2322 0.083 Uiso 1 1 calc R . .
C11 C 0.70830(13) 0.22444(14) 1.0969(2) 0.0712(8) Uani 1 1 d . . .
H11A H 0.7365 0.1851 1.0901 0.085 Uiso 1 1 calc R . .
C12 C 0.69790(10) 0.28046(13) 1.02175(19) 0.0581(6) Uani 1 1 d . . .
H12A H 0.7194 0.2783 0.9648 0.070 Uiso 1 1 calc R . .
C13 C 0.55998(9) 0.40871(11) 0.88368(16) 0.0458(6) Uani 1 1 d . . .
H13A H 0.5474 0.3570 0.8646 0.055 Uiso 1 1 calc R . .
H13B H 0.5381 0.4240 0.9404 0.055 Uiso 1 1 calc R . .
C14 C 0.54109(10) 0.46085(12) 0.79198(16) 0.0443(5) Uani 1 1 d . . .
C15 C 0.56441(14) 0.43746(16) 0.69335(18) 0.0814(9) Uani 1 1 d . . .
H15A H 0.5511 0.4742 0.6403 0.122 Uiso 1 1 calc R . .
H15B H 0.5473 0.3886 0.6721 0.122 Uiso 1 1 calc R . .
H15C H 0.6098 0.4347 0.7047 0.122 Uiso 1 1 calc R . .
C16 C 0.49217(10) 0.57215(11) 0.71888(16) 0.0420(5) Uani 1 1 d . . .
C17 C 0.52744(10) 0.63941(12) 0.71775(17) 0.0500(6) Uani 1 1 d . . .
C18 C 0.50987(12) 0.69105(13) 0.63729(19) 0.0620(7) Uani 1 1 d . . .
H18A H 0.5334 0.7352 0.6341 0.074 Uiso 1 1 calc R . .
C19 C 0.45851(12) 0.67795(14) 0.56271(18) 0.0610(7) Uani 1 1 d . . .
H19A H 0.4475 0.7131 0.5099 0.073 Uiso 1 1 calc R . .
C20 C 0.42362(11) 0.61258(14) 0.56678(17) 0.0561(6) Uani 1 1 d . . .
H20A H 0.3886 0.6046 0.5167 0.067 Uiso 1 1 calc R . .
C21 C 0.43912(10) 0.55777(12) 0.64366(16) 0.0460(6) Uani 1 1 d . . .
C22 C 0.39830(10) 0.48670(13) 0.64452(18) 0.0573(6) Uani 1 1 d . . .
H22A H 0.4175 0.4543 0.7017 0.069 Uiso 1 1 calc R . .
C23 C 0.33119(12) 0.50730(17) 0.6643(2) 0.0853(9) Uani 1 1 d . . .
H23A H 0.3335 0.5354 0.7278 0.128 Uiso 1 1 calc R . .
H23B H 0.3073 0.4616 0.6694 0.128 Uiso 1 1 calc R . .
H23C H 0.3108 0.5378 0.6081 0.128 Uiso 1 1 calc R . .
C24 C 0.39504(14) 0.44058(15) 0.5439(2) 0.0857(9) Uani 1 1 d . . .
H24A H 0.4371 0.4276 0.5323 0.129 Uiso 1 1 calc R . .
H24B H 0.3748 0.4704 0.4869 0.129 Uiso 1 1 calc R . .
H24C H 0.3711 0.3949 0.5497 0.129 Uiso 1 1 calc R . .
C25 C 0.58361(12) 0.65618(14) 0.8011(2) 0.0664(7) Uani 1 1 d . . .
H25A H 0.5841 0.6170 0.8546 0.080 Uiso 1 1 calc R . .
C26 C 0.57698(16) 0.73268(19) 0.8527(3) 0.1297(14) Uani 1 1 d . . .
H26A H 0.5375 0.7344 0.8795 0.195 Uiso 1 1 calc R . .
H26B H 0.5781 0.7726 0.8027 0.195 Uiso 1 1 calc R . .
H26C H 0.6112 0.7393 0.9083 0.195 Uiso 1 1 calc R . .
C27 C 0.64613(15) 0.6514(3) 0.7593(3) 0.1507(16) Uani 1 1 d . . .
H27A H 0.6501 0.6021 0.7291 0.226 Uiso 1 1 calc R . .
H27B H 0.6803 0.6590 0.8148 0.226 Uiso 1 1 calc R . .
H27C H 0.6476 0.6899 0.7076 0.226 Uiso 1 1 calc R . .
C28 C 0.14209(10) 0.98801(14) 1.1412(2) 0.0570(6) Uani 1 1 d . . .
C29 C 0.11435(14) 0.95231(16) 1.0509(2) 0.0775(8) Uani 1 1 d . . .
H29A H 0.0874 0.9799 1.0022 0.093 Uiso 1 1 calc R . .
C30 C 0.12606(17) 0.87673(18) 1.0320(3) 0.0983(10) Uani 1 1 d . . .
H30A H 0.1063 0.8536 0.9718 0.118 Uiso 1 1 calc R . .
C31 C 0.16693(19) 0.8356(2) 1.1021(4) 0.1080(12) Uani 1 1 d . . .
H31A H 0.1751 0.7848 1.0891 0.130 Uiso 1 1 calc R . .
C32 C 0.19573(14) 0.8698(2) 1.1915(4) 0.1021(12) Uani 1 1 d . . .
H32A H 0.2237 0.8423 1.2389 0.123 Uiso 1 1 calc R . .
C33 C 0.18297(11) 0.94541(17) 1.2109(2) 0.0789(8) Uani 1 1 d . . .
H33A H 0.2022 0.9679 1.2719 0.095 Uiso 1 1 calc R . .
C34 C 0.14769(10) 1.13846(12) 1.05841(18) 0.0523(6) Uani 1 1 d . . .
C35 C 0.10690(12) 1.15222(14) 0.96746(19) 0.0656(7) Uani 1 1 d . . .
H35A H 0.0653 1.1352 0.9612 0.079 Uiso 1 1 calc R . .
C36 C 0.12731(13) 1.19107(15) 0.8856(2) 0.0711(8) Uani 1 1 d . . .
H36A H 0.0993 1.2003 0.8255 0.085 Uiso 1 1 calc R . .
C37 C 0.18890(14) 1.21589(15) 0.8934(2) 0.0763(8) Uani 1 1 d . . .
H37A H 0.2027 1.2412 0.8382 0.092 Uiso 1 1 calc R . .
C38 C 0.22974(13) 1.20320(16) 0.9827(3) 0.0848(9) Uani 1 1 d . . .
H38A H 0.2714 1.2199 0.9879 0.102 Uiso 1 1 calc R . .
C39 C 0.20961(11) 1.16571(14) 1.0654(2) 0.0693(7) Uani 1 1 d . . .
H39A H 0.2376 1.1586 1.1262 0.083 Uiso 1 1 calc R . .
C40 C 0.04023(10) 1.09103(13) 1.15077(18) 0.0534(6) Uani 1 1 d . . .
H40A H 0.0264 1.1436 1.1480 0.064 Uiso 1 1 calc R . .
H40B H 0.0253 1.0680 1.0842 0.064 Uiso 1 1 calc R . .
C41 C 0.01076(11) 1.04993(13) 1.23386(18) 0.0522(6) Uani 1 1 d . . .
C42 C 0.02472(14) 1.08179(17) 1.3418(2) 0.0879(9) Uani 1 1 d . . .
H42A H 0.0042 1.0512 1.3880 0.132 Uiso 1 1 calc R . .
H42B H 0.0093 1.1330 1.3422 0.132 Uiso 1 1 calc R . .
H42C H 0.0696 1.0814 1.3640 0.132 Uiso 1 1 calc R . .
C43 C -0.05385(11) 0.94990(13) 1.28068(16) 0.0489(6) Uani 1 1 d . . .
C44 C -0.02149(11) 0.88982(13) 1.33663(18) 0.0543(6) Uani 1 1 d . . .
C45 C -0.05435(13) 0.84616(15) 1.39989(19) 0.0669(7) Uani 1 1 d . . .
H45A H -0.0336 0.8067 1.4382 0.080 Uiso 1 1 calc R . .
C46 C -0.11728(14) 0.86014(16) 1.4070(2) 0.0744(8) Uani 1 1 d . . .
H46A H -0.1385 0.8301 1.4496 0.089 Uiso 1 1 calc R . .
C47 C -0.14854(12) 0.91884(16) 1.3508(2) 0.0692(7) Uani 1 1 d . . .
H47A H -0.1908 0.9279 1.3562 0.083 Uiso 1 1 calc R . .
C48 C -0.11825(11) 0.96465(14) 1.28615(18) 0.0563(6) Uani 1 1 d . . .
C49 C -0.15391(11) 1.02778(15) 1.22260(19) 0.0641(7) Uani 1 1 d . . .
H49A H -0.1286 1.0418 1.1686 0.077 Uiso 1 1 calc R . .
C50 C -0.16028(15) 1.09915(17) 1.2868(3) 0.1107(12) Uani 1 1 d . . .
H50A H -0.1193 1.1140 1.3212 0.166 Uiso 1 1 calc R . .
H50B H -0.1876 1.0888 1.3373 0.166 Uiso 1 1 calc R . .
H50C H -0.1779 1.1395 1.2421 0.166 Uiso 1 1 calc R . .
C51 C -0.21869(13) 1.00379(18) 1.1679(3) 0.1079(12) Uani 1 1 d . . .
H51A H -0.2144 0.9591 1.1273 0.162 Uiso 1 1 calc R . .
H51B H -0.2365 1.0441 1.1234 0.162 Uiso 1 1 calc R . .
H51C H -0.2460 0.9930 1.2184 0.162 Uiso 1 1 calc R . .
C52 C 0.04698(11) 0.87016(15) 1.3273(2) 0.0662(7) Uani 1 1 d . . .
H52A H 0.0613 0.9063 1.2784 0.079 Uiso 1 1 calc R . .
C53 C 0.05263(16) 0.79054(19) 1.2830(3) 0.1268(14) Uani 1 1 d . . .
H53B H 0.0260 0.7867 1.2173 0.190 Uiso 1 1 calc R . .
H53C H 0.0397 0.7536 1.3299 0.190 Uiso 1 1 calc R . .
H53D H 0.0958 0.7812 1.2739 0.190 Uiso 1 1 calc R . .
C54 C 0.09083(14) 0.8785(2) 1.4298(3) 0.1360(15) Uani 1 1 d . . .
H54B H 0.0873 0.9290 1.4562 0.204 Uiso 1 1 calc R . .
H54C H 0.1337 0.8694 1.4191 0.204 Uiso 1 1 calc R . .
H54D H 0.0791 0.8423 1.4788 0.204 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'
P P 0.1023 0.0942 '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
C1 P1 C7 101.34(10) . . ?
C1 P1 C13 103.26(10) . . ?
C7 P1 C13 101.00(9) . . ?
C34 P2 C28 101.97(11) . . ?
C34 P2 C40 101.72(10) . . ?
C28 P2 C40 100.45(10) . . ?
C14 N1 C16 119.87(18) . . ?
C41 N2 C43 121.95(19) . . ?
C6 C1 C2 117.4(2) . . ?
C6 C1 P1 126.32(17) . . ?
C2 C1 P1 116.27(18) . . ?
C3 C2 C1 121.1(2) . . ?
C4 C3 C2 120.6(2) . . ?
C5 C4 C3 119.2(3) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C6 C1 121.0(2) . . ?
C12 C7 C8 118.0(2) . . ?
C12 C7 P1 117.41(18) . . ?
C8 C7 P1 124.55(16) . . ?
C9 C8 C7 120.6(2) . . ?
C10 C9 C8 120.4(2) . . ?
C11 C10 C9 119.9(2) . . ?
C10 C11 C12 119.9(2) . . ?
C11 C12 C7 121.3(2) . . ?
C14 C13 P1 111.13(14) . . ?
N1 C14 C15 125.70(19) . . ?
N1 C14 C13 118.98(19) . . ?
C15 C14 C13 115.31(19) . . ?
C17 C16 C21 121.46(18) . . ?
C17 C16 N1 118.18(18) . . ?
C21 C16 N1 120.19(18) . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 C25 120.5(2) . . ?
C16 C17 C25 121.52(19) . . ?
C19 C18 C17 121.5(2) . . ?
C20 C19 C18 119.6(2) . . ?
C19 C20 C21 122.1(2) . . ?
C20 C21 C16 117.4(2) . . ?
C20 C21 C22 119.7(2) . . ?
C16 C21 C22 122.97(18) . . ?
C21 C22 C24 112.4(2) . . ?
C21 C22 C23 110.9(2) . . ?
C24 C22 C23 109.9(2) . . ?
C27 C25 C26 110.6(3) . . ?
C27 C25 C17 112.0(2) . . ?
C26 C25 C17 111.9(2) . . ?
C33 C28 C29 117.6(3) . . ?
C33 C28 P2 118.3(2) . . ?
C29 C28 P2 124.08(19) . . ?
C30 C29 C28 121.3(3) . . ?
C31 C30 C29 120.1(3) . . ?
C30 C31 C32 119.8(3) . . ?
C31 C32 C33 119.8(3) . . ?
C28 C33 C32 121.3(3) . . ?
C35 C34 C39 117.8(2) . . ?
C35 C34 P2 126.27(18) . . ?
C39 C34 P2 115.90(18) . . ?
C34 C35 C36 121.0(2) . . ?
C37 C36 C35 120.1(3) . . ?
C38 C37 C36 119.7(3) . . ?
C37 C38 C39 120.6(3) . . ?
C38 C39 C34 120.7(2) . . ?
C41 C40 P2 112.91(16) . . ?
N2 C41 C42 125.5(2) . . ?
N2 C41 C40 118.0(2) . . ?
C42 C41 C40 116.5(2) . . ?
C44 C43 C48 121.4(2) . . ?
C44 C43 N2 119.9(2) . . ?
C48 C43 N2 118.4(2) . . ?
C45 C44 C43 118.1(2) . . ?
C45 C44 C52 119.6(2) . . ?
C43 C44 C52 122.2(2) . . ?
C46 C45 C44 121.4(2) . . ?
C47 C46 C45 119.8(2) . . ?
C46 C47 C48 121.6(2) . . ?
C47 C48 C43 117.8(2) . . ?
C47 C48 C49 120.8(2) . . ?
C43 C48 C49 121.4(2) . . ?
C51 C49 C48 113.8(2) . . ?
C51 C49 C50 109.8(2) . . ?
C48 C49 C50 112.2(2) . . ?
C44 C52 C54 112.5(2) . . ?
C44 C52 C53 111.6(2) . . ?
C54 C52 C53 110.4(3) . . ?
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
P1 C1 1.834(2) . ?
P1 C7 1.837(2) . ?
P1 C13 1.869(2) . ?
P2 C34 1.840(3) . ?
P2 C28 1.850(3) . ?
P2 C40 1.855(2) . ?
N1 C14 1.276(3) . ?
N1 C16 1.443(2) . ?
N2 C41 1.272(3) . ?
N2 C43 1.437(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.381(4) . ?
C3 C4 1.373(4) . ?
C4 C5 1.371(4) . ?
C5 C6 1.384(3) . ?
C7 C12 1.389(3) . ?
C7 C8 1.391(3) . ?
C8 C9 1.385(3) . ?
C9 C10 1.380(4) . ?
C10 C11 1.372(4) . ?
C11 C12 1.385(3) . ?
C13 C14 1.515(3) . ?
C14 C15 1.503(3) . ?
C16 C17 1.403(3) . ?
C16 C21 1.411(3) . ?
C17 C18 1.398(3) . ?
C17 C25 1.527(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.375(3) . ?
C20 C21 1.396(3) . ?
C21 C22 1.525(3) . ?
C22 C24 1.536(3) . ?
C22 C23 1.536(3) . ?
C25 C27 1.516(4) . ?
C25 C26 1.520(4) . ?
C28 C33 1.386(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.381(4) . ?
C30 C31 1.375(4) . ?
C31 C32 1.376(5) . ?
C32 C33 1.388(4) . ?
C34 C35 1.388(3) . ?
C34 C39 1.397(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.376(3) . ?
C37 C38 1.369(4) . ?
C38 C39 1.385(4) . ?
C40 C41 1.514(3) . ?
C41 C42 1.505(3) . ?
C43 C44 1.408(3) . ?
C43 C48 1.411(3) . ?
C44 C45 1.390(3) . ?
C44 C52 1.524(3) . ?
C45 C46 1.383(3) . ?
C46 C47 1.382(3) . ?
C47 C48 1.392(3) . ?
C48 C49 1.522(3) . ?
C49 C51 1.522(3) . ?
C49 C50 1.526(4) . ?
C52 C54 1.525(4) . ?
C52 C53 1.526(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4411135
