#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/32/7013261.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_7013261
loop_
_publ_author_name
'Wei, Pingrong'
'Chan, Katie T. K.'
'Stephan, Douglas W.'
_publ_section_title
;
 Metallated triphenylphosphinimine complexes
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3804
_journal_paper_doi               10.1039/b305877h
_journal_year                    2003
_chemical_formula_sum            'C57 H47 N2 Ni P2'
_chemical_formula_weight         880.62
_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                108.071(12)
_cell_angle_beta                 92.150(14)
_cell_angle_gamma                108.907(11)
_cell_formula_units_Z            2
_cell_length_a                   11.703(7)
_cell_length_b                   13.353(8)
_cell_length_c                   17.039(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2366(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.2328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10265
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.256687
_exptl_absorpt_correction_T_min  0.168226
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0008P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                2797
_reflns_number_total             6701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305877h.txt
_cod_data_source_block           {(C6H4PPh2NPh)2Ni1.5C6H6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013261
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
Ni1 Ni 0.30652(6) 0.58232(5) 0.32978(4) 0.0379(2) Uani 1 1 d . . .
P1 P 0.18659(12) 0.73765(10) 0.43475(8) 0.0351(4) Uani 1 1 d . . .
P2 P 0.29333(13) 0.38753(11) 0.17488(9) 0.0465(4) Uani 1 1 d . . .
N1 N 0.1859(3) 0.6594(3) 0.3408(2) 0.0365(11) Uani 1 1 d . . .
N2 N 0.2188(3) 0.4673(3) 0.2177(2) 0.0417(11) Uani 1 1 d . . .
C1 C 0.3616(4) 0.6499(4) 0.4474(3) 0.0302(13) Uani 1 1 d . . .
C2 C 0.4356(4) 0.6205(3) 0.4954(3) 0.0355(14) Uani 1 1 d . . .
H2A H 0.4735 0.5710 0.4680 0.043 Uiso 1 1 calc R . .
C3 C 0.4555(4) 0.6609(4) 0.5815(3) 0.0439(14) Uani 1 1 d . . .
H3A H 0.5051 0.6379 0.6106 0.053 Uiso 1 1 calc R . .
C4 C 0.4023(5) 0.7349(4) 0.6245(3) 0.0478(15) Uani 1 1 d . . .
H4A H 0.4186 0.7643 0.6825 0.057 Uiso 1 1 calc R . .
C5 C 0.3243(4) 0.7662(4) 0.5815(3) 0.0423(15) Uani 1 1 d . . .
H5A H 0.2882 0.8167 0.6097 0.051 Uiso 1 1 calc R . .
C6 C 0.3020(4) 0.7187(4) 0.4938(3) 0.0300(13) Uani 1 1 d . . .
C7 C 0.0481(4) 0.6973(4) 0.4795(3) 0.0346(13) Uani 1 1 d . . .
C8 C -0.0387(4) 0.5887(4) 0.4422(3) 0.0434(14) Uani 1 1 d . . .
H8A H -0.0267 0.5395 0.3938 0.052 Uiso 1 1 calc R . .
C9 C -0.1431(4) 0.5549(4) 0.4781(3) 0.0571(16) Uani 1 1 d . . .
H9A H -0.2015 0.4834 0.4528 0.068 Uiso 1 1 calc R . .
C10 C -0.1609(5) 0.6266(5) 0.5510(3) 0.0608(17) Uani 1 1 d . . .
H10A H -0.2304 0.6029 0.5748 0.073 Uiso 1 1 calc R . .
C11 C -0.0746(5) 0.7341(4) 0.5885(3) 0.0519(16) Uani 1 1 d . . .
H11A H -0.0861 0.7828 0.6375 0.062 Uiso 1 1 calc R . .
C12 C 0.0279(4) 0.7678(4) 0.5527(3) 0.0448(15) Uani 1 1 d . . .
H12A H 0.0853 0.8399 0.5780 0.054 Uiso 1 1 calc R . .
C13 C 0.2171(5) 0.8834(4) 0.4442(3) 0.0330(13) Uani 1 1 d . . .
C14 C 0.3365(5) 0.9522(4) 0.4513(3) 0.0614(17) Uani 1 1 d . . .
H14A H 0.3997 0.9248 0.4536 0.074 Uiso 1 1 calc R . .
C15 C 0.3621(5) 1.0633(5) 0.4550(3) 0.075(2) Uani 1 1 d . . .
H15A H 0.4430 1.1103 0.4615 0.090 Uiso 1 1 calc R . .
C16 C 0.2702(6) 1.1043(4) 0.4492(3) 0.0615(18) Uani 1 1 d . . .
H16A H 0.2882 1.1779 0.4504 0.074 Uiso 1 1 calc R . .
C17 C 0.1515(5) 1.0356(4) 0.4418(3) 0.0649(17) Uani 1 1 d . . .
H17A H 0.0882 1.0626 0.4385 0.078 Uiso 1 1 calc R . .
C18 C 0.1260(5) 0.9248(4) 0.4391(3) 0.0543(16) Uani 1 1 d . . .
H18A H 0.0452 0.8784 0.4338 0.065 Uiso 1 1 calc R . .
C19 C 0.1356(5) 0.6794(4) 0.2728(3) 0.0448(15) Uani 1 1 d . . .
C20 C 0.0175(6) 0.6727(4) 0.2589(3) 0.0611(17) Uani 1 1 d . . .
H20A H -0.0328 0.6556 0.2974 0.073 Uiso 1 1 calc R . .
C21 C -0.0332(6) 0.6895(5) 0.1910(4) 0.091(2) Uani 1 1 d . . .
H21A H -0.1145 0.6842 0.1841 0.109 Uiso 1 1 calc R . .
C22 C 0.0424(8) 0.7143(5) 0.1344(4) 0.095(3) Uani 1 1 d . . .
H22A H 0.0120 0.7258 0.0880 0.113 Uiso 1 1 calc R . .
C23 C 0.1632(7) 0.7224(5) 0.1457(4) 0.084(2) Uani 1 1 d . . .
H23A H 0.2134 0.7385 0.1069 0.101 Uiso 1 1 calc R . .
C24 C 0.2094(5) 0.7061(4) 0.2160(4) 0.0607(17) Uani 1 1 d . . .
H24A H 0.2911 0.7135 0.2243 0.073 Uiso 1 1 calc R . .
C25 C 0.4427(5) 0.4584(4) 0.2348(3) 0.0450(15) Uani 1 1 d . . .
C26 C 0.5424(5) 0.4287(4) 0.2079(3) 0.0560(17) Uani 1 1 d . . .
H26A H 0.5323 0.3662 0.1609 0.067 Uiso 1 1 calc R . .
C27 C 0.6557(5) 0.4955(5) 0.2534(4) 0.0628(18) Uani 1 1 d . . .
H27A H 0.7233 0.4759 0.2387 0.075 Uiso 1 1 calc R . .
C28 C 0.6711(5) 0.5909(4) 0.3207(3) 0.0567(16) Uani 1 1 d . . .
H28A H 0.7489 0.6386 0.3486 0.068 Uiso 1 1 calc R . .
C29 C 0.5693(5) 0.6147(4) 0.3460(3) 0.0467(15) Uani 1 1 d . . .
H29A H 0.5811 0.6783 0.3924 0.056 Uiso 1 1 calc R . .
C30 C 0.4504(4) 0.5495(4) 0.3064(3) 0.0311(13) Uani 1 1 d . . .
C31 C 0.2275(5) 0.2425(4) 0.1730(3) 0.0505(16) Uani 1 1 d . . .
C32 C 0.2837(5) 0.2058(5) 0.2258(3) 0.075(2) Uani 1 1 d . . .
H32A H 0.3567 0.2548 0.2602 0.090 Uiso 1 1 calc R . .
C33 C 0.2329(7) 0.0968(6) 0.2284(4) 0.102(3) Uani 1 1 d . . .
H33A H 0.2711 0.0734 0.2645 0.123 Uiso 1 1 calc R . .
C34 C 0.1266(8) 0.0255(6) 0.1772(5) 0.109(3) Uani 1 1 d . . .
H34A H 0.0912 -0.0474 0.1777 0.131 Uiso 1 1 calc R . .
C35 C 0.0718(7) 0.0626(6) 0.1246(4) 0.114(3) Uani 1 1 d . . .
H35A H -0.0008 0.0134 0.0896 0.137 Uiso 1 1 calc R . .
C36 C 0.1206(6) 0.1693(5) 0.1222(3) 0.085(2) Uani 1 1 d . . .
H36A H 0.0814 0.1920 0.0862 0.102 Uiso 1 1 calc R . .
C37 C 0.3070(4) 0.3766(5) 0.0667(3) 0.0482(15) Uani 1 1 d . . .
C38 C 0.3185(5) 0.2814(5) 0.0079(4) 0.077(2) Uani 1 1 d . . .
H38A H 0.3096 0.2179 0.0224 0.092 Uiso 1 1 calc R . .
C39 C 0.3428(5) 0.2800(5) -0.0715(4) 0.087(2) Uani 1 1 d . . .
H39A H 0.3521 0.2171 -0.1095 0.105 Uiso 1 1 calc R . .
C40 C 0.3528(5) 0.3745(6) -0.0930(4) 0.079(2) Uani 1 1 d . . .
H40A H 0.3679 0.3748 -0.1462 0.095 Uiso 1 1 calc R . .
C41 C 0.3406(4) 0.4671(5) -0.0361(4) 0.0702(18) Uani 1 1 d . . .
H41A H 0.3467 0.5294 -0.0515 0.084 Uiso 1 1 calc R . .
C42 C 0.3188(4) 0.4703(4) 0.0449(3) 0.0610(17) Uani 1 1 d . . .
H42A H 0.3126 0.5346 0.0833 0.073 Uiso 1 1 calc R . .
C43 C 0.0892(5) 0.4199(4) 0.1964(3) 0.0509(16) Uani 1 1 d . . .
C44 C 0.0177(5) 0.3798(4) 0.2515(3) 0.0628(18) Uani 1 1 d . . .
H44A H 0.0550 0.3853 0.3026 0.075 Uiso 1 1 calc R . .
C45 C -0.1091(6) 0.3317(4) 0.2306(4) 0.084(2) Uani 1 1 d . . .
H45A H -0.1562 0.3041 0.2672 0.100 Uiso 1 1 calc R . .
C46 C -0.1648(7) 0.3251(6) 0.1543(5) 0.108(3) Uani 1 1 d . . .
H46A H -0.2494 0.2931 0.1401 0.129 Uiso 1 1 calc R . .
C47 C -0.0969(6) 0.3649(5) 0.1015(4) 0.093(2) Uani 1 1 d . . .
H47A H -0.1349 0.3591 0.0505 0.111 Uiso 1 1 calc R . .
C48 C 0.0286(6) 0.4141(4) 0.1217(3) 0.0733(19) Uani 1 1 d . . .
H48A H 0.0736 0.4440 0.0853 0.088 Uiso 1 1 calc R . .
C49 C 0.3946(18) 0.1124(9) -0.2964(8) 0.142(5) Uani 1 1 d . . .
H49A H 0.4519 0.1576 -0.3191 0.170 Uiso 1 1 calc R . .
C50 C 0.2763(19) 0.1028(9) -0.3063(6) 0.134(4) Uani 1 1 d . . .
H50A H 0.2525 0.1406 -0.3376 0.161 Uiso 1 1 calc R . .
C51 C 0.1905(12) 0.0401(13) -0.2724(9) 0.145(4) Uani 1 1 d . . .
H51A H 0.1101 0.0373 -0.2783 0.174 Uiso 1 1 calc R . .
C52 C 0.2255(16) -0.0184(11) -0.2297(8) 0.144(6) Uani 1 1 d . . .
H52A H 0.1670 -0.0644 -0.2082 0.172 Uiso 1 1 calc R . .
C53 C 0.343(2) -0.0116(10) -0.2176(7) 0.150(6) Uani 1 1 d . . .
H53A H 0.3657 -0.0503 -0.1867 0.179 Uiso 1 1 calc R . .
C54 C 0.4287(11) 0.0541(13) -0.2521(9) 0.136(4) Uani 1 1 d . . .
H54A H 0.5097 0.0588 -0.2451 0.164 Uiso 1 1 calc R . .
C55 C 0.5894(15) 0.0680(18) -0.0252(11) 0.188(7) Uani 1 1 d . . .
H55A H 0.6496 0.1152 -0.0448 0.226 Uiso 1 1 calc R . .
C56 C 0.513(2) 0.1068(10) 0.0189(12) 0.169(7) Uani 1 1 d . . .
H56A H 0.5253 0.1832 0.0341 0.203 Uiso 1 1 calc R . .
C57 C 0.4201(17) 0.043(2) 0.0420(9) 0.186(7) Uani 1 1 d . . .
H57A H 0.3630 0.0702 0.0687 0.223 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'
Ni Ni 0.3393 1.1124 '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
C30 Ni1 C1 93.8(2) . . ?
C30 Ni1 N1 160.33(16) . . ?
C1 Ni1 N1 89.98(19) . . ?
C30 Ni1 N2 89.23(19) . . ?
C1 Ni1 N2 160.86(16) . . ?
N1 Ni1 N2 93.47(16) . . ?
N1 P1 C6 102.4(2) . . ?
N1 P1 C7 116.7(2) . . ?
C6 P1 C7 106.7(2) . . ?
N1 P1 C13 112.6(2) . . ?
C6 P1 C13 113.5(2) . . ?
C7 P1 C13 105.1(2) . . ?
N2 P2 C25 103.6(2) . . ?
N2 P2 C37 113.3(2) . . ?
C25 P2 C37 108.0(2) . . ?
N2 P2 C31 114.6(2) . . ?
C25 P2 C31 112.1(3) . . ?
C37 P2 C31 105.3(3) . . ?
C19 N1 P1 118.9(4) . . ?
C19 N1 Ni1 122.4(3) . . ?
P1 N1 Ni1 114.9(2) . . ?
C43 N2 P2 116.4(3) . . ?
C43 N2 Ni1 123.5(3) . . ?
P2 N2 Ni1 112.9(2) . . ?
C2 C1 C6 114.3(4) . . ?
C2 C1 Ni1 127.0(4) . . ?
C6 C1 Ni1 117.1(4) . . ?
C3 C2 C1 123.3(5) . . ?
C4 C3 C2 120.3(5) . . ?
C3 C4 C5 120.1(5) . . ?
C4 C5 C6 117.7(5) . . ?
C1 C6 C5 123.9(4) . . ?
C1 C6 P1 115.5(4) . . ?
C5 C6 P1 120.5(4) . . ?
C12 C7 C8 118.5(4) . . ?
C12 C7 P1 122.3(4) . . ?
C8 C7 P1 119.0(4) . . ?
C9 C8 C7 119.6(4) . . ?
C10 C9 C8 120.7(5) . . ?
C9 C10 C11 119.9(5) . . ?
C12 C11 C10 119.4(5) . . ?
C11 C12 C7 121.8(4) . . ?
C18 C13 C14 119.1(5) . . ?
C18 C13 P1 122.3(4) . . ?
C14 C13 P1 118.5(4) . . ?
C13 C14 C15 119.6(5) . . ?
C16 C15 C14 121.1(6) . . ?
C15 C16 C17 119.2(5) . . ?
C16 C17 C18 119.7(6) . . ?
C13 C18 C17 121.3(5) . . ?
C20 C19 C24 117.1(5) . . ?
C20 C19 N1 124.4(6) . . ?
C24 C19 N1 118.5(6) . . ?
C19 C20 C21 124.6(6) . . ?
C22 C21 C20 116.9(7) . . ?
C21 C22 C23 120.8(7) . . ?
C22 C23 C24 119.6(7) . . ?
C19 C24 C23 120.9(6) . . ?
C26 C25 C30 124.6(5) . . ?
C26 C25 P2 121.6(5) . . ?
C30 C25 P2 113.7(4) . . ?
C27 C26 C25 117.3(5) . . ?
C26 C27 C28 121.2(5) . . ?
C27 C28 C29 119.0(5) . . ?
C28 C29 C30 124.1(5) . . ?
C29 C30 C25 113.6(4) . . ?
C29 C30 Ni1 127.2(4) . . ?
C25 C30 Ni1 118.6(4) . . ?
C36 C31 C32 118.6(5) . . ?
C36 C31 P2 121.4(5) . . ?
C32 C31 P2 120.0(5) . . ?
C31 C32 C33 121.5(6) . . ?
C34 C33 C32 118.7(7) . . ?
C33 C34 C35 119.4(8) . . ?
C36 C35 C34 122.0(8) . . ?
C35 C36 C31 119.8(6) . . ?
C42 C37 C38 119.4(5) . . ?
C42 C37 P2 117.9(5) . . ?
C38 C37 P2 122.4(5) . . ?
C39 C38 C37 121.4(6) . . ?
C38 C39 C40 118.7(6) . . ?
C41 C40 C39 120.1(6) . . ?
C40 C41 C42 121.7(6) . . ?
C37 C42 C41 118.8(5) . . ?
C44 C43 C48 117.6(5) . . ?
C44 C43 N2 120.2(5) . . ?
C48 C43 N2 122.2(6) . . ?
C45 C44 C43 120.6(5) . . ?
C44 C45 C46 119.5(6) . . ?
C47 C46 C45 120.3(8) . . ?
C46 C47 C48 120.9(7) . . ?
C47 C48 C43 121.0(6) . . ?
C50 C49 C54 118.5(13) . . ?
C49 C50 C51 122.7(13) . . ?
C50 C51 C52 118.1(14) . . ?
C53 C52 C51 121.7(17) . . ?
C52 C53 C54 118.9(16) . . ?
C49 C54 C53 120.2(13) . . ?
C56 C55 C57 119.8(11) . 2_655 ?
C57 C56 C55 122.9(12) . . ?
C56 C57 C55 117.0(13) . 2_655 ?
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
Ni1 C30 1.898(5) . ?
Ni1 C1 1.910(5) . ?
Ni1 N1 1.982(4) . ?
Ni1 N2 2.018(3) . ?
P1 N1 1.616(3) . ?
P1 C6 1.783(4) . ?
P1 C7 1.812(4) . ?
P1 C13 1.815(5) . ?
P2 N2 1.612(4) . ?
P2 C25 1.786(5) . ?
P2 C37 1.821(5) . ?
P2 C31 1.827(5) . ?
N1 C19 1.414(5) . ?
N2 C43 1.423(5) . ?
C1 C2 1.394(5) . ?
C1 C6 1.400(6) . ?
C2 C3 1.377(5) . ?
C3 C4 1.373(6) . ?
C4 C5 1.389(6) . ?
C5 C6 1.407(5) . ?
C7 C12 1.391(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.394(5) . ?
C9 C10 1.382(6) . ?
C10 C11 1.390(5) . ?
C11 C12 1.375(5) . ?
C13 C18 1.362(6) . ?
C13 C14 1.377(5) . ?
C14 C15 1.395(6) . ?
C15 C16 1.369(6) . ?
C16 C17 1.370(6) . ?
C17 C18 1.396(6) . ?
C19 C20 1.363(6) . ?
C19 C24 1.374(6) . ?
C20 C21 1.391(6) . ?
C21 C22 1.377(7) . ?
C22 C23 1.384(7) . ?
C23 C24 1.400(6) . ?
C25 C26 1.398(6) . ?
C25 C30 1.407(5) . ?
C26 C27 1.372(6) . ?
C27 C28 1.378(6) . ?
C28 C29 1.379(6) . ?
C29 C30 1.390(5) . ?
C31 C36 1.367(6) . ?
C31 C32 1.385(6) . ?
C32 C33 1.400(6) . ?
C33 C34 1.361(8) . ?
C34 C35 1.377(8) . ?
C35 C36 1.367(6) . ?
C37 C42 1.379(6) . ?
C37 C38 1.403(6) . ?
C38 C39 1.387(6) . ?
C39 C40 1.392(7) . ?
C40 C41 1.367(6) . ?
C41 C42 1.404(6) . ?
C43 C44 1.396(6) . ?
C43 C48 1.401(6) . ?
C44 C45 1.393(6) . ?
C45 C46 1.398(7) . ?
C46 C47 1.342(7) . ?
C47 C48 1.379(6) . ?
C49 C50 1.347(11) . ?
C49 C54 1.371(11) . ?
C50 C51 1.356(10) . ?
C51 C52 1.359(12) . ?
C52 C53 1.351(12) . ?
C53 C54 1.384(10) . ?
C55 C56 1.322(13) . ?
C55 C57 1.381(14) 2_655 ?
C56 C57 1.306(12) . ?
C57 C55 1.381(14) 2_655 ?
