#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014004.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_7014004
loop_
_publ_author_name
'Kwon, Heon Yong'
'Lee, Su Yeon'
'Lee, Bun Yeoul'
'Shin, Dong Mok'
'Chung, Young Keun'
_publ_section_title
;
 Synthesis, characterization and ethylene reactivity of
 2-diphenylphosphanylbenzamido nickel complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              921
_journal_page_last               928
_journal_paper_doi               10.1039/b317033k
_journal_year                    2004
_chemical_formula_sum            'C47 H28 B F15 N Ni O P'
_chemical_formula_weight         1008.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 89.4179(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5838(4)
_cell_length_b                   15.4674(5)
_cell_length_c                   22.3179(8)
_cell_measurement_reflns_used    11706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.998
_cell_volume                     4343.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.1684
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22317
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0033(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0957
_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)+(0.0904P)²+10.6411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                5404
_reflns_number_total             8540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317033k.txt
_cod_data_source_block           13
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7014004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ni1 Ni 0.80778(6) 0.65343(7) 0.11804(4) 0.0635(3) Uani 1 1 d . . .
P1 P 0.94678(12) 0.70864(10) 0.08222(7) 0.0489(4) Uani 1 1 d . . .
N1 N 0.8545(4) 0.6727(4) 0.1999(2) 0.0593(14) Uani 1 1 d . . .
O1 O 0.9607(3) 0.6582(3) 0.27826(16) 0.0538(10) Uani 1 1 d . . .
B1 B 1.0493(5) 0.6699(4) 0.3233(3) 0.0423(13) Uani 1 1 d . . .
F1 F 1.0657(4) 0.8263(3) 0.25497(17) 0.0753(11) Uani 1 1 d . . .
F2 F 1.2434(5) 0.8986(3) 0.2094(2) 0.1146(19) Uani 1 1 d . . .
F3 F 1.4326(5) 0.8189(5) 0.2202(3) 0.133(2) Uani 1 1 d . . .
F4 F 1.4433(3) 0.6629(4) 0.2757(2) 0.1081(18) Uani 1 1 d . . .
F5 F 1.2706(3) 0.5889(3) 0.31860(19) 0.0767(11) Uani 1 1 d . . .
F6 F 0.8466(3) 0.6535(3) 0.38484(17) 0.0736(11) Uani 1 1 d . . .
F7 F 0.7591(4) 0.7589(4) 0.4652(2) 0.1018(17) Uani 1 1 d . . .
F8 F 0.8602(4) 0.9033(3) 0.50112(19) 0.0975(16) Uani 1 1 d . . .
F9 F 1.0565(4) 0.9399(3) 0.45565(18) 0.0810(12) Uani 1 1 d . . .
F10 F 1.1469(3) 0.8381(3) 0.37690(17) 0.0701(10) Uani 1 1 d . . .
F11 F 0.9355(4) 0.4948(3) 0.31045(19) 0.0829(13) Uani 1 1 d . . .
F12 F 0.9472(7) 0.3667(3) 0.3885(3) 0.134(3) Uani 1 1 d . . .
F13 F 1.0762(8) 0.3745(4) 0.4829(3) 0.168(3) Uani 1 1 d . . .
F14 F 1.1944(7) 0.5206(5) 0.5021(2) 0.147(3) Uani 1 1 d . . .
F15 F 1.1835(4) 0.6520(3) 0.42582(18) 0.0827(13) Uani 1 1 d . . .
C1 C 1.0502(4) 0.6479(4) 0.1218(2) 0.0452(12) Uani 1 1 d . . .
C2 C 1.0338(4) 0.6194(4) 0.1809(2) 0.0420(12) Uani 1 1 d . . .
C3 C 1.1064(5) 0.5592(4) 0.2043(2) 0.0482(13) Uani 1 1 d . . .
H3 H 1.0958 0.5383 0.2429 0.058 Uiso 1 1 calc R . .
C4 C 1.1923(5) 0.5306(4) 0.1715(3) 0.0578(15) Uani 1 1 d . . .
H4 H 1.2379 0.4898 0.1878 0.069 Uiso 1 1 calc R . .
C5 C 1.2110(5) 0.5617(5) 0.1153(3) 0.0682(18) Uani 1 1 d . . .
H5 H 1.2703 0.5433 0.0935 0.082 Uiso 1 1 calc R . .
C6 C 1.1407(5) 0.6213(5) 0.0905(3) 0.0582(16) Uani 1 1 d . . .
H6 H 1.1545 0.6435 0.0525 0.070 Uiso 1 1 calc R . .
C7 C 0.9782(5) 0.6957(4) 0.0025(3) 0.0559(15) Uani 1 1 d . . .
C8 C 0.9785(7) 0.6135(5) -0.0221(3) 0.0690(19) Uani 1 1 d . . .
H8 H 0.9647 0.5661 0.0024 0.083 Uiso 1 1 calc R . .
C9 C 0.9988(7) 0.6008(6) -0.0823(3) 0.083(2) Uani 1 1 d . . .
H9 H 0.9996 0.5450 -0.0979 0.100 Uiso 1 1 calc R . .
C10 C 1.0174(9) 0.6682(7) -0.1187(3) 0.100(3) Uani 1 1 d . . .
H10 H 1.0299 0.6595 -0.1594 0.121 Uiso 1 1 calc R . .
C11 C 1.0177(11) 0.7504(7) -0.0951(4) 0.124(4) Uani 1 1 d . . .
H11 H 1.0302 0.7975 -0.1201 0.149 Uiso 1 1 calc R . .
C12 C 0.9997(8) 0.7636(5) -0.0348(3) 0.089(3) Uani 1 1 d . . .
H12 H 1.0023 0.8194 -0.0193 0.107 Uiso 1 1 calc R . .
C13 C 0.9675(7) 0.8229(5) 0.0952(3) 0.076(2) Uani 1 1 d . . .
C14 C 1.0656(10) 0.8582(6) 0.1054(5) 0.117(4) Uani 1 1 d . . .
H14 H 1.1252 0.8229 0.1080 0.140 Uiso 1 1 calc R . .
C15 C 1.0750(15) 0.9455(8) 0.1118(7) 0.173(7) Uani 1 1 d . . .
H15 H 1.1421 0.9679 0.1194 0.208 Uiso 1 1 calc R . .
C16 C 0.9967(19) 0.9990(8) 0.1079(8) 0.212(11) Uani 1 1 d . . .
H16 H 1.0076 1.0582 0.1117 0.255 Uiso 1 1 calc R . .
C17 C 0.8973(19) 0.9666(8) 0.0979(8) 0.210(10) Uani 1 1 d . . .
H17 H 0.8393 1.0037 0.0957 0.252 Uiso 1 1 calc R . .
C18 C 0.8834(13) 0.8783(7) 0.0912(6) 0.147(6) Uani 1 1 d . . .
H18 H 0.8159 0.8564 0.0838 0.176 Uiso 1 1 calc R . .
C19 C 0.9468(4) 0.6519(4) 0.2208(2) 0.0445(12) Uani 1 1 d . . .
C20 C 0.6970(9) 0.5258(9) 0.1160(5) 0.118(4) Uani 1 1 d . . .
H20 H 0.7621 0.4996 0.1081 0.141 Uiso 1 1 calc R . .
C21 C 0.6673(7) 0.5981(7) 0.0845(4) 0.088(3) Uani 1 1 d . . .
C22 C 0.5696(8) 0.6360(10) 0.1010(5) 0.124(4) Uani 1 1 d . . .
H22 H 0.5486 0.6864 0.0817 0.149 Uiso 1 1 calc R . .
C23 C 0.5044(12) 0.6016(15) 0.1443(9) 0.161(9) Uani 1 1 d . . .
H23 H 0.4403 0.6283 0.1540 0.194 Uiso 1 1 calc R . .
C24 C 0.5327(15) 0.5317(17) 0.1715(9) 0.170(10) Uani 1 1 d . . .
H24 H 0.4848 0.5091 0.1994 0.204 Uiso 1 1 calc R . .
C25 C 0.6232(17) 0.4891(10) 0.1638(6) 0.155(6) Uani 1 1 d . . .
H25 H 0.6401 0.4402 0.1860 0.186 Uiso 1 1 calc R . .
C26 C 0.7397(7) 0.6319(8) 0.0417(3) 0.101(3) Uani 1 1 d . . .
H26A H 0.7160 0.6828 0.0202 0.151 Uiso 1 1 calc R . .
H26B H 0.7743 0.5899 0.0159 0.151 Uiso 1 1 calc R . .
C27 C 0.7776(6) 0.7169(7) 0.2424(3) 0.091(3) Uani 1 1 d . . .
H27 H 0.8192 0.7441 0.2741 0.136 Uiso 1 1 calc R . .
C28 C 0.7102(7) 0.6421(10) 0.2719(4) 0.135(5) Uani 1 1 d . . .
H28A H 0.6648 0.6168 0.2423 0.203 Uiso 1 1 calc R . .
H28B H 0.6675 0.6653 0.3040 0.203 Uiso 1 1 calc R . .
H28C H 0.7570 0.5987 0.2873 0.203 Uiso 1 1 calc R . .
C29 C 0.7184(10) 0.7868(11) 0.2105(6) 0.165(7) Uani 1 1 d . . .
H29A H 0.7652 0.8348 0.2030 0.248 Uiso 1 1 calc R . .
H29B H 0.6595 0.8056 0.2349 0.248 Uiso 1 1 calc R . .
H29C H 0.6926 0.7650 0.1731 0.248 Uiso 1 1 calc R . .
C30 C 1.1582(4) 0.7054(4) 0.2916(2) 0.0470(12) Uani 1 1 d . . .
C31 C 1.1578(5) 0.7828(4) 0.2606(3) 0.0555(15) Uani 1 1 d . . .
C32 C 1.2496(7) 0.8212(5) 0.2366(3) 0.074(2) Uani 1 1 d . . .
C33 C 1.3440(6) 0.7797(7) 0.2428(3) 0.080(2) Uani 1 1 d . . .
C34 C 1.3481(5) 0.7023(6) 0.2704(3) 0.0697(19) Uani 1 1 d . . .
C35 C 1.2580(5) 0.6665(4) 0.2936(3) 0.0547(14) Uani 1 1 d . . .
C36 C 1.0615(5) 0.5808(4) 0.3635(2) 0.0521(14) Uani 1 1 d . . .
C37 C 1.0035(6) 0.5050(5) 0.3569(3) 0.0668(18) Uani 1 1 d . . .
C38 C 1.0085(10) 0.4367(6) 0.3966(4) 0.100(3) Uani 1 1 d . . .
C39 C 1.0728(10) 0.4400(6) 0.4443(4) 0.103(3) Uani 1 1 d . . .
C40 C 1.1319(9) 0.5145(7) 0.4536(4) 0.093(3) Uani 1 1 d . . .
C41 C 1.1248(7) 0.5815(5) 0.4139(3) 0.0692(19) Uani 1 1 d . . .
C42 C 1.0004(4) 0.7413(4) 0.3730(2) 0.0464(13) Uani 1 1 d . . .
C43 C 0.9008(5) 0.7247(4) 0.3990(2) 0.0538(15) Uani 1 1 d . . .
C44 C 0.8555(5) 0.7784(6) 0.4415(3) 0.0669(19) Uani 1 1 d . . .
C45 C 0.9068(6) 0.8503(5) 0.4606(3) 0.0675(19) Uani 1 1 d . . .
C46 C 1.0053(6) 0.8689(5) 0.4376(3) 0.0622(17) Uani 1 1 d . . .
C47 C 1.0494(5) 0.8143(4) 0.3958(3) 0.0554(15) 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
C26 Ni1 N1 171.3(3) . . ?
C26 Ni1 P1 96.3(3) . . ?
N1 Ni1 P1 92.10(17) . . ?
C26 Ni1 C21 40.6(4) . . ?
N1 Ni1 C21 131.1(3) . . ?
P1 Ni1 C21 136.8(3) . . ?
C26 Ni1 C20 65.4(4) . . ?
N1 Ni1 C20 108.8(3) . . ?
P1 Ni1 C20 143.5(3) . . ?
C21 Ni1 C20 34.5(4) . . ?
C13 P1 C7 103.5(3) . . ?
C13 P1 C1 108.5(3) . . ?
C7 P1 C1 105.3(3) . . ?
C13 P1 Ni1 117.2(3) . . ?
C7 P1 Ni1 119.8(2) . . ?
C1 P1 Ni1 101.56(18) . . ?
C19 N1 C27 117.2(5) . . ?
C19 N1 Ni1 125.4(4) . . ?
C27 N1 Ni1 117.4(4) . . ?
C19 O1 B1 140.3(4) . . ?
O1 B1 C30 111.8(4) . . ?
O1 B1 C36 109.4(5) . . ?
C30 B1 C36 115.8(5) . . ?
O1 B1 C42 104.4(4) . . ?
C30 B1 C42 111.5(5) . . ?
C36 B1 C42 103.0(4) . . ?
C6 C1 C2 119.3(5) . . ?
C6 C1 P1 119.3(4) . . ?
C2 C1 P1 120.9(4) . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 C19 123.7(5) . . ?
C3 C2 C19 118.4(5) . . ?
C4 C3 C2 121.7(5) . . ?
C5 C4 C3 120.3(6) . . ?
C4 C5 C6 119.5(6) . . ?
C1 C6 C5 121.1(5) . . ?
C12 C7 C8 117.7(6) . . ?
C12 C7 P1 123.2(6) . . ?
C8 C7 P1 119.1(5) . . ?
C9 C8 C7 121.1(7) . . ?
C10 C9 C8 120.5(8) . . ?
C9 C10 C11 119.3(8) . . ?
C10 C11 C12 120.6(8) . . ?
C7 C12 C11 120.7(8) . . ?
C18 C13 C14 117.4(9) . . ?
C18 C13 P1 119.3(8) . . ?
C14 C13 P1 123.2(7) . . ?
C15 C14 C13 119.4(13) . . ?
C16 C15 C14 124.2(15) . . ?
C15 C16 C17 118.4(12) . . ?
C16 C17 C18 119.8(16) . . ?
C13 C18 C17 120.8(15) . . ?
N1 C19 O1 117.8(5) . . ?
N1 C19 C2 121.5(5) . . ?
O1 C19 C2 120.6(4) . . ?
C21 C20 C25 119.8(13) . . ?
C21 C20 Ni1 60.4(5) . . ?
C25 C20 Ni1 129.9(7) . . ?
C20 C21 C22 116.5(11) . . ?
C20 C21 C26 118.0(10) . . ?
C22 C21 C26 125.3(12) . . ?
C20 C21 Ni1 85.1(6) . . ?
C22 C21 Ni1 118.1(7) . . ?
C26 C21 Ni1 63.4(4) . . ?
C23 C22 C21 122.6(15) . . ?
C24 C23 C22 119.4(18) . . ?
C23 C24 C25 127(2) . . ?
C24 C25 C20 115.1(18) . . ?
C21 C26 Ni1 76.0(5) . . ?
C29 C27 N1 110.3(7) . . ?
C29 C27 C28 117.5(9) . . ?
N1 C27 C28 105.6(8) . . ?
C31 C30 C35 113.5(6) . . ?
C31 C30 B1 120.1(5) . . ?
C35 C30 B1 126.4(5) . . ?
F1 C31 C30 119.1(6) . . ?
F1 C31 C32 117.4(6) . . ?
C30 C31 C32 123.5(7) . . ?
F2 C32 C33 121.4(8) . . ?
F2 C32 C31 119.9(8) . . ?
C33 C32 C31 118.6(7) . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 F3 122.0(9) . . ?
C32 C33 F3 117.7(9) . . ?
C33 C34 F4 118.6(7) . . ?
C33 C34 C35 120.0(7) . . ?
F4 C34 C35 121.3(8) . . ?
F5 C35 C34 115.1(6) . . ?
F5 C35 C30 120.9(6) . . ?
C34 C35 C30 124.0(7) . . ?
C41 C36 C37 113.6(6) . . ?
C41 C36 B1 119.4(6) . . ?
C37 C36 B1 126.5(5) . . ?
F11 C37 C38 115.7(8) . . ?
F11 C37 C36 120.8(6) . . ?
C38 C37 C36 123.4(8) . . ?
F12 C38 C39 119.2(8) . . ?
F12 C38 C37 120.1(10) . . ?
C39 C38 C37 120.7(9) . . ?
F13 C39 C38 120.5(11) . . ?
F13 C39 C40 120.9(10) . . ?
C38 C39 C40 118.6(7) . . ?
F14 C40 C41 120.7(10) . . ?
F14 C40 C39 119.8(8) . . ?
C41 C40 C39 119.6(8) . . ?
F15 C41 C40 116.5(7) . . ?
F15 C41 C36 119.3(6) . . ?
C40 C41 C36 124.2(8) . . ?
C47 C42 C43 113.4(5) . . ?
C47 C42 B1 128.1(5) . . ?
C43 C42 B1 118.3(5) . . ?
F6 C43 C44 116.9(6) . . ?
F6 C43 C42 120.7(5) . . ?
C44 C43 C42 122.4(6) . . ?
F7 C44 C45 119.2(6) . . ?
F7 C44 C43 119.8(7) . . ?
C45 C44 C43 121.0(6) . . ?
F8 C45 C44 120.3(7) . . ?
F8 C45 C46 120.6(7) . . ?
C44 C45 C46 119.1(6) . . ?
F9 C46 C45 119.8(6) . . ?
F9 C46 C47 121.1(6) . . ?
C45 C46 C47 119.1(7) . . ?
F10 C47 C46 114.0(6) . . ?
F10 C47 C42 121.1(5) . . ?
C46 C47 C42 124.9(6) . . ?
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 C26 1.944(7) . ?
Ni1 N1 1.948(5) . ?
Ni1 P1 2.0975(18) . ?
Ni1 C21 2.109(8) . ?
Ni1 C20 2.417(11) . ?
P1 C13 1.810(7) . ?
P1 C7 1.829(6) . ?
P1 C1 1.838(6) . ?
N1 C19 1.297(7) . ?
N1 C27 1.511(9) . ?
O1 C19 1.299(6) . ?
O1 B1 1.520(7) . ?
B1 C30 1.631(8) . ?
B1 C36 1.652(9) . ?
B1 C42 1.678(8) . ?
F1 C31 1.347(8) . ?
F2 C32 1.345(9) . ?
F3 C33 1.362(8) . ?
F4 C34 1.350(9) . ?
F5 C35 1.332(8) . ?
F6 C43 1.335(7) . ?
F7 C44 1.353(8) . ?
F8 C45 1.349(7) . ?
F9 C46 1.337(8) . ?
F10 C47 1.344(7) . ?
F11 C37 1.361(8) . ?
F12 C38 1.342(11) . ?
F13 C39 1.332(9) . ?
F14 C40 1.348(10) . ?
F15 C41 1.345(9) . ?
C1 C6 1.392(8) . ?
C1 C2 1.403(8) . ?
C2 C3 1.408(8) . ?
C2 C19 1.492(7) . ?
C3 C4 1.372(8) . ?
C4 C5 1.363(9) . ?
C5 C6 1.395(9) . ?
C7 C12 1.367(10) . ?
C7 C8 1.385(10) . ?
C8 C9 1.381(10) . ?
C9 C10 1.340(12) . ?
C10 C11 1.376(14) . ?
C11 C12 1.378(12) . ?
C13 C18 1.366(14) . ?
C13 C14 1.371(13) . ?
C14 C15 1.363(15) . ?
C15 C16 1.29(2) . ?
C16 C17 1.37(3) . ?
C17 C18 1.386(17) . ?
C20 C21 1.374(16) . ?
C20 C25 1.517(19) . ?
C21 C22 1.407(14) . ?
C21 C26 1.414(13) . ?
C22 C23 1.37(2) . ?
C23 C24 1.29(3) . ?
C24 C25 1.33(2) . ?
C27 C29 1.498(15) . ?
C27 C28 1.574(16) . ?
C30 C31 1.382(8) . ?
C30 C35 1.394(8) . ?
C31 C32 1.401(10) . ?
C32 C33 1.359(12) . ?
C33 C34 1.347(12) . ?
C34 C35 1.361(9) . ?
C36 C41 1.385(9) . ?
C36 C37 1.390(9) . ?
C37 C38 1.379(11) . ?
C38 C39 1.345(15) . ?
C39 C40 1.388(14) . ?
C40 C41 1.367(11) . ?
C42 C47 1.384(9) . ?
C42 C43 1.400(8) . ?
C43 C44 1.379(9) . ?
C44 C45 1.357(11) . ?
C45 C46 1.367(11) . ?
C46 C47 1.373(9) . ?
