#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005012.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_7005012
loop_
_publ_author_name
'Kokatam, Swarna-Latha'
'Chaudhuri, Phalguni'
'Weyhermüller, Thomas'
'Wieghardt, Karl'
_publ_section_title
;
 Molecular and electronic structure of square planar complexes
 [PdII(tbpy)(L N,O IP)]0, [PdII(tbpy)(LN,O ISQ)](PF6), and
 [PdII(tbpy)(L N,O IBQ)](PF6)(BF4).2CH2Cl2: an o-iminophenolato based
 ligand centered, three-membered redox series.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              373
_journal_page_last               378
_journal_paper_doi               10.1039/b614745c
_journal_year                    2007
_chemical_formula_moiety         'C39 H48 F3 N3 O Pd]+, (P F6)-'
_chemical_formula_sum            'C39 H48 F9 N3 O P Pd'
_chemical_formula_weight         883.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7791(5)
_cell_length_b                   20.9990(7)
_cell_length_c                   21.6489(7)
_cell_measurement_temperature    100(2)
_cell_volume                     8082.5(4)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'511 images at 1.0 deg stepwise rotation in omega and phi, 130 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88473
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0417
_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)+(0.0342P)²+11.0739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                5657
_reflns_number_total             7921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614745c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_original_sg_symbol_H-M      Pbca
_cod_database_code               7005012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Pd1 Pd 0.984121(14) 0.136310(12) 0.463720(10) 0.02351(8) Uani 1 1 d . . .
O1 O 0.98501(13) 0.13726(11) 0.55530(9) 0.0292(5) Uani 1 1 d . . .
C1 C 0.93108(17) 0.17097(15) 0.58010(14) 0.0236(7) Uani 1 1 d . . .
C2 C 0.92080(17) 0.17667(14) 0.64498(14) 0.0225(7) Uani 1 1 d . . .
C3 C 0.85771(18) 0.20949(15) 0.66424(15) 0.0268(8) Uani 1 1 d . . .
H3 H 0.8491 0.2130 0.7074 0.032 Uiso 1 1 calc R . .
C4 C 0.80416(17) 0.23868(15) 0.62321(15) 0.0249(7) Uani 1 1 d . . .
C5 C 0.81859(17) 0.23816(15) 0.56176(15) 0.0248(7) Uani 1 1 d . . .
H5 H 0.7865 0.2606 0.5342 0.030 Uiso 1 1 calc R . .
C6 C 0.88168(17) 0.20414(15) 0.53843(14) 0.0231(7) Uani 1 1 d . . .
N7 N 0.89989(14) 0.19931(12) 0.47760(11) 0.0238(6) Uani 1 1 d . . .
C8 C 0.85900(17) 0.23852(16) 0.43573(14) 0.0246(7) Uani 1 1 d . . .
C9 C 0.79141(19) 0.21637(17) 0.41080(15) 0.0317(8) Uani 1 1 d . . .
H9 H 0.7752 0.1741 0.4191 0.038 Uiso 1 1 calc R . .
C10 C 0.7480(2) 0.25580(18) 0.37399(16) 0.0377(9) Uani 1 1 d . . .
H10 H 0.7024 0.2403 0.3567 0.045 Uiso 1 1 calc R . .
C11 C 0.7707(2) 0.31737(18) 0.36241(16) 0.0374(9) Uani 1 1 d . . .
H11 H 0.7396 0.3448 0.3386 0.045 Uiso 1 1 calc R . .
C12 C 0.8381(2) 0.33933(17) 0.38506(15) 0.0313(8) Uani 1 1 d . . .
H12 H 0.8537 0.3816 0.3762 0.038 Uiso 1 1 calc R . .
C13 C 0.88371(18) 0.30010(16) 0.42093(14) 0.0263(7) Uani 1 1 d . . .
C14 C 0.97738(19) 0.14591(15) 0.68934(14) 0.0253(7) Uani 1 1 d . . .
C15 C 0.9578(2) 0.15963(19) 0.75677(15) 0.0407(10) Uani 1 1 d . . .
H15A H 0.9960 0.1405 0.7837 0.061 Uiso 1 1 calc R . .
H15B H 0.9085 0.1414 0.7664 0.061 Uiso 1 1 calc R . .
H15C H 0.9566 0.2058 0.7635 0.061 Uiso 1 1 calc R . .
C16 C 0.9761(2) 0.07335(15) 0.68090(15) 0.0308(8) Uani 1 1 d . . .
H16A H 0.9879 0.0629 0.6379 0.046 Uiso 1 1 calc R . .
H16B H 0.9261 0.0570 0.6913 0.046 Uiso 1 1 calc R . .
H16C H 1.0136 0.0538 0.7082 0.046 Uiso 1 1 calc R . .
C17 C 1.05668(19) 0.17221(17) 0.67694(16) 0.0341(8) Uani 1 1 d . . .
H17A H 1.0571 0.2183 0.6843 0.051 Uiso 1 1 calc R . .
H17B H 1.0707 0.1636 0.6340 0.051 Uiso 1 1 calc R . .
H17C H 1.0927 0.1515 0.7047 0.051 Uiso 1 1 calc R . .
C18 C 0.73291(18) 0.26818(16) 0.65045(15) 0.0271(8) Uani 1 1 d . . .
C19 C 0.6903(2) 0.21769(18) 0.68863(18) 0.0426(10) Uani 1 1 d . . .
H19A H 0.6449 0.2368 0.7064 0.064 Uiso 1 1 calc R . .
H19B H 0.7228 0.2021 0.7219 0.064 Uiso 1 1 calc R . .
H19C H 0.6761 0.1821 0.6618 0.064 Uiso 1 1 calc R . .
C20 C 0.67911(19) 0.29040(18) 0.59937(16) 0.0353(9) Uani 1 1 d . . .
H20A H 0.7032 0.3242 0.5752 0.053 Uiso 1 1 calc R . .
H20B H 0.6328 0.3068 0.6180 0.053 Uiso 1 1 calc R . .
H20C H 0.6670 0.2544 0.5723 0.053 Uiso 1 1 calc R . .
C21 C 0.7528(2) 0.32464(18) 0.69167(17) 0.0428(10) Uani 1 1 d . . .
H21A H 0.7792 0.3570 0.6672 0.064 Uiso 1 1 calc R . .
H21B H 0.7855 0.3102 0.7254 0.064 Uiso 1 1 calc R . .
H21C H 0.7067 0.3430 0.7089 0.064 Uiso 1 1 calc R . .
C22 C 0.9590(2) 0.32288(18) 0.44164(17) 0.0366(9) Uani 1 1 d . . .
F23 F 1.01503(11) 0.28890(11) 0.41655(10) 0.0488(6) Uani 1 1 d . . .
F24 F 0.97179(13) 0.38358(10) 0.42597(12) 0.0552(6) Uani 1 1 d . . .
F25 F 0.96925(14) 0.31978(12) 0.50282(10) 0.0565(7) Uani 1 1 d . . .
N31 N 1.07104(15) 0.07645(12) 0.45955(12) 0.0263(6) Uani 1 1 d . . .
C32 C 1.1079(2) 0.05480(18) 0.50958(15) 0.0351(9) Uani 1 1 d . . .
H32 H 1.0875 0.0627 0.5494 0.042 Uiso 1 1 calc R . .
C33 C 1.1742(2) 0.02166(17) 0.50460(15) 0.0341(9) Uani 1 1 d . . .
H33 H 1.1989 0.0071 0.5408 0.041 Uiso 1 1 calc R . .
C34 C 1.20552(18) 0.00922(15) 0.44666(15) 0.0250(7) Uani 1 1 d . . .
C35 C 1.16521(17) 0.03035(14) 0.39545(14) 0.0225(7) Uani 1 1 d . . .
H35 H 1.1836 0.0218 0.3551 0.027 Uiso 1 1 calc R . .
C36 C 1.09875(18) 0.06355(15) 0.40269(14) 0.0224(7) Uani 1 1 d . . .
C37 C 1.05249(17) 0.09004(15) 0.35195(14) 0.0210(7) Uani 1 1 d . . .
C38 C 1.06573(17) 0.08012(14) 0.29025(13) 0.0204(7) Uani 1 1 d . . .
H38 H 1.1080 0.0555 0.2780 0.025 Uiso 1 1 calc R . .
C39 C 1.01818(18) 0.10548(14) 0.24502(14) 0.0220(7) Uani 1 1 d . . .
C40 C 0.95930(18) 0.14297(16) 0.26630(14) 0.0275(8) Uani 1 1 d . . .
H40 H 0.9259 0.1621 0.2375 0.033 Uiso 1 1 calc R . .
C41 C 0.94882(18) 0.15275(16) 0.32828(14) 0.0262(8) Uani 1 1 d . . .
H41 H 0.9081 0.1789 0.3411 0.031 Uiso 1 1 calc R . .
N42 N 0.99313(14) 0.12726(12) 0.37164(11) 0.0200(6) Uani 1 1 d . . .
C43 C 1.28250(18) -0.02292(16) 0.44320(15) 0.0272(8) Uani 1 1 d . . .
C44 C 1.3066(2) -0.03562(19) 0.37689(16) 0.0418(10) Uani 1 1 d . . .
H44A H 1.2703 -0.0643 0.3572 0.063 Uiso 1 1 calc R . .
H44B H 1.3565 -0.0554 0.3767 0.063 Uiso 1 1 calc R . .
H44C H 1.3085 0.0047 0.3541 0.063 Uiso 1 1 calc R . .
C45 C 1.2801(2) -0.08590(18) 0.47891(18) 0.0438(10) Uani 1 1 d . . .
H45A H 1.2665 -0.0776 0.5220 0.066 Uiso 1 1 calc R . .
H45B H 1.3296 -0.1063 0.4773 0.066 Uiso 1 1 calc R . .
H45C H 1.2426 -0.1141 0.4602 0.066 Uiso 1 1 calc R . .
C46 C 1.3403(2) 0.02114(19) 0.47423(18) 0.0427(10) Uani 1 1 d . . .
H46A H 1.3399 0.0627 0.4537 0.064 Uiso 1 1 calc R . .
H46B H 1.3906 0.0023 0.4708 0.064 Uiso 1 1 calc R . .
H46C H 1.3273 0.0265 0.5179 0.064 Uiso 1 1 calc R . .
C47 C 1.03129(17) 0.09236(16) 0.17629(14) 0.0249(7) Uani 1 1 d . . .
C48 C 0.9660(2) 0.11672(19) 0.13697(16) 0.0378(9) Uani 1 1 d . . .
H48A H 0.9633 0.1632 0.1401 0.057 Uiso 1 1 calc R . .
H48B H 0.9189 0.0980 0.1518 0.057 Uiso 1 1 calc R . .
H48C H 0.9741 0.1045 0.0938 0.057 Uiso 1 1 calc R . .
C49 C 1.0385(2) 0.02019(16) 0.16591(15) 0.0335(8) Uani 1 1 d . . .
H49A H 1.0458 0.0117 0.1218 0.050 Uiso 1 1 calc R . .
H49B H 0.9926 -0.0011 0.1801 0.050 Uiso 1 1 calc R . .
H49C H 1.0817 0.0040 0.1892 0.050 Uiso 1 1 calc R . .
C50 C 1.1039(2) 0.12575(17) 0.15644(16) 0.0355(9) Uani 1 1 d . . .
H50A H 1.0988 0.1717 0.1629 0.053 Uiso 1 1 calc R . .
H50B H 1.1133 0.1173 0.1126 0.053 Uiso 1 1 calc R . .
H50C H 1.1460 0.1096 0.1811 0.053 Uiso 1 1 calc R . .
P60 P 1.29413(5) 0.00733(5) 0.19437(4) 0.0324(2) Uani 1 1 d . . .
F61 F 1.35850(14) -0.01065(18) 0.14705(11) 0.0954(12) Uani 1 1 d . . .
F62 F 1.23146(13) -0.01297(12) 0.14507(10) 0.0544(6) Uani 1 1 d . . .
F63 F 1.22940(11) 0.02590(10) 0.24212(9) 0.0423(5) Uani 1 1 d . . .
F64 F 1.35605(12) 0.02758(11) 0.24379(9) 0.0487(6) Uani 1 1 d . . .
F65 F 1.29240(14) 0.07730(12) 0.16744(12) 0.0682(8) Uani 1 1 d . . .
F66 F 1.29520(15) -0.06258(11) 0.22246(11) 0.0642(7) 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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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
O1 Pd1 N31 92.61(10) . . ?
O1 Pd1 N42 173.00(9) . . ?
N31 Pd1 N42 80.42(10) . . ?
O1 Pd1 N7 81.41(9) . . ?
N31 Pd1 N7 173.61(10) . . ?
N42 Pd1 N7 105.58(10) . . ?
C1 O1 Pd1 114.23(19) . . ?
O1 C1 C2 123.1(3) . . ?
O1 C1 C6 116.9(3) . . ?
C2 C1 C6 120.0(3) . . ?
C3 C2 C1 116.4(3) . . ?
C3 C2 C14 123.6(3) . . ?
C1 C2 C14 119.9(3) . . ?
C2 C3 C4 124.3(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C18 122.6(3) . . ?
C3 C4 C18 118.9(3) . . ?
C4 C5 C6 120.1(3) . . ?
N7 C6 C5 124.7(3) . . ?
N7 C6 C1 115.2(3) . . ?
C5 C6 C1 120.1(3) . . ?
C6 N7 C8 116.9(3) . . ?
C6 N7 Pd1 111.68(19) . . ?
C8 N7 Pd1 131.5(2) . . ?
C9 C8 C13 119.2(3) . . ?
C9 C8 N7 119.5(3) . . ?
C13 C8 N7 121.2(3) . . ?
C10 C9 C8 120.2(3) . . ?
C11 C10 C9 120.2(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C13 120.5(3) . . ?
C12 C13 C8 119.4(3) . . ?
C12 C13 C22 120.1(3) . . ?
C8 C13 C22 120.5(3) . . ?
C15 C14 C2 111.7(3) . . ?
C15 C14 C16 107.3(3) . . ?
C2 C14 C16 109.5(3) . . ?
C15 C14 C17 107.9(3) . . ?
C2 C14 C17 109.9(3) . . ?
C16 C14 C17 110.4(3) . . ?
C21 C18 C4 110.4(3) . . ?
C21 C18 C20 109.3(3) . . ?
C4 C18 C20 111.2(3) . . ?
C21 C18 C19 109.5(3) . . ?
C4 C18 C19 109.6(3) . . ?
C20 C18 C19 106.8(3) . . ?
F25 C22 F24 105.9(3) . . ?
F25 C22 F23 105.9(3) . . ?
F24 C22 F23 106.2(3) . . ?
F25 C22 C13 113.8(3) . . ?
F24 C22 C13 112.4(3) . . ?
F23 C22 C13 112.0(3) . . ?
C32 N31 C36 119.2(3) . . ?
C32 N31 Pd1 123.6(2) . . ?
C36 N31 Pd1 116.7(2) . . ?
N31 C32 C33 121.7(3) . . ?
C32 C33 C34 120.5(3) . . ?
C35 C34 C33 116.7(3) . . ?
C35 C34 C43 124.2(3) . . ?
C33 C34 C43 118.9(3) . . ?
C36 C35 C34 120.7(3) . . ?
N31 C36 C35 121.0(3) . . ?
N31 C36 C37 113.4(3) . . ?
C35 C36 C37 125.5(3) . . ?
C38 C37 N42 121.2(3) . . ?
C38 C37 C36 124.7(3) . . ?
N42 C37 C36 114.1(3) . . ?
C37 C38 C39 121.3(3) . . ?
C40 C39 C38 116.0(3) . . ?
C40 C39 C47 122.6(3) . . ?
C38 C39 C47 121.3(3) . . ?
C41 C40 C39 120.8(3) . . ?
N42 C41 C40 123.2(3) . . ?
C41 N42 C37 117.4(3) . . ?
C41 N42 Pd1 127.7(2) . . ?
C37 N42 Pd1 114.89(19) . . ?
C44 C43 C34 112.1(3) . . ?
C44 C43 C45 109.4(3) . . ?
C34 C43 C45 109.4(3) . . ?
C44 C43 C46 109.2(3) . . ?
C34 C43 C46 108.2(3) . . ?
C45 C43 C46 108.5(3) . . ?
C48 C47 C50 109.3(3) . . ?
C48 C47 C39 111.4(3) . . ?
C50 C47 C39 108.6(3) . . ?
C48 C47 C49 108.2(3) . . ?
C50 C47 C49 109.9(3) . . ?
C39 C47 C49 109.4(3) . . ?
F65 P60 F61 89.84(17) . . ?
F65 P60 F66 179.04(16) . . ?
F61 P60 F66 91.06(17) . . ?
F65 P60 F64 90.75(13) . . ?
F61 P60 F64 89.93(14) . . ?
F66 P60 F64 88.93(13) . . ?
F65 P60 F63 89.86(14) . . ?
F61 P60 F63 179.65(19) . . ?
F66 P60 F63 89.23(13) . . ?
F64 P60 F63 89.89(11) . . ?
F65 P60 F62 89.32(13) . . ?
F61 P60 F62 90.47(14) . . ?
F66 P60 F62 90.99(13) . . ?
F64 P60 F62 179.60(14) . . ?
F63 P60 F62 89.71(12) . . ?
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
Pd1 O1 1.983(2) . ?
Pd1 N31 1.994(2) . ?
Pd1 N42 2.009(2) . ?
Pd1 N7 2.021(2) . ?
O1 C1 1.307(4) . ?
C1 C2 1.422(4) . ?
C1 C6 1.439(4) . ?
C2 C3 1.381(4) . ?
C2 C14 1.533(4) . ?
C3 C4 1.439(4) . ?
C4 C5 1.355(4) . ?
C4 C18 1.528(4) . ?
C5 C6 1.422(4) . ?
C6 N7 1.360(4) . ?
N7 C8 1.424(4) . ?
C8 C9 1.397(5) . ?
C8 C13 1.403(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.377(5) . ?
C11 C12 1.375(5) . ?
C12 C13 1.392(5) . ?
C13 C22 1.491(5) . ?
C14 C15 1.528(4) . ?
C14 C16 1.535(4) . ?
C14 C17 1.538(5) . ?
C18 C21 1.525(5) . ?
C18 C20 1.535(5) . ?
C18 C19 1.543(5) . ?
C22 F25 1.338(4) . ?
C22 F24 1.338(4) . ?
C22 F23 1.340(4) . ?
N31 C32 1.345(4) . ?
N31 C36 1.353(4) . ?
C32 C33 1.373(5) . ?
C33 C34 1.397(4) . ?
C34 C35 1.393(4) . ?
C34 C43 1.528(4) . ?
C35 C36 1.381(4) . ?
C36 C37 1.481(4) . ?
C37 C38 1.372(4) . ?
C37 N42 1.381(4) . ?
C38 C39 1.399(4) . ?
C39 C40 1.388(5) . ?
C39 C47 1.531(4) . ?
C40 C41 1.370(4) . ?
C41 N42 1.337(4) . ?
C43 C44 1.522(5) . ?
C43 C45 1.532(5) . ?
C43 C46 1.537(5) . ?
C47 C48 1.527(4) . ?
C47 C50 1.530(4) . ?
C47 C49 1.537(5) . ?
P60 F65 1.581(3) . ?
P60 F61 1.582(2) . ?
P60 F66 1.589(3) . ?
P60 F64 1.593(2) . ?
P60 F63 1.595(2) . ?
P60 F62 1.601(2) . ?
