#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100981.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_1100981
loop_
_publ_author_name
'Swarnalatha Kokatam'
'Thomas Weyhermüller'
'Eberhard Bothe'
'Phalguni Chaudhuri'
'Karl Wieghardt'
_publ_section_title
;

Structural Characterization of Four Members of the Electron-Transfer Series

[PdII(L)2)2]n (L = o-Iminophenolate Derivative; n= 2-, 1-, 0, 1+, 2+).

Ligand Mixed Valency in the Monocation and Monoanion with S=1/2 Ground States

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3709
_journal_page_last               3717
_journal_paper_doi               10.1021/ic048292i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[C42 H48 F6 N2 O2 Pd]+, (B F4)-'
_chemical_formula_sum            'C42 H48 B F10 N2 O2 Pd'
_chemical_formula_weight         920.03
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.586(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.5769(6)
_cell_length_b                   13.2251(3)
_cell_length_c                   30.9126(8)
_cell_measurement_temperature    100(2)
_cell_volume                     8779.2(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 0.478
_diffrn_measured_fraction_theta_max 0.478
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'553 images at 0.6 deg. in phi, 975 images at 0.6 deg. in ω, 42 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            76289
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0193P)²+19.7222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                8927
_reflns_number_total             10873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048292isi20041206_054204_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+19.7222P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+19.7222P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               1100981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.854355(9) 1.602206(14) 1.126752(6) 0.01646(5) Uani 1 d . . .
O1 O 0.87299(8) 1.46605(12) 1.10525(6) 0.0202(4) Uani 1 d . . .
C1 C 0.93044(11) 1.45786(17) 1.09508(8) 0.0168(5) Uani 1 d . . .
C2 C 0.95451(12) 1.36618(18) 1.07900(8) 0.0185(5) Uani 1 d . . .
C3 C 1.01447(12) 1.36999(18) 1.06745(8) 0.0198(5) Uani 1 d . . .
H3 H 1.0306 1.3109 1.0552 0.024 Uiso 1 calc R . .
C4 C 1.05459(11) 1.45749(18) 1.07266(8) 0.0180(5) Uani 1 d . . .
C5 C 1.03234(11) 1.54277(18) 1.09039(8) 0.0184(5) Uani 1 d . . .
H5 H 1.0586 1.6000 1.0957 0.022 Uiso 1 calc R . .
C6 C 0.96994(11) 1.54586(18) 1.10095(8) 0.0174(5) Uani 1 d . . .
N7 N 0.94115(9) 1.62745(14) 1.11556(7) 0.0169(4) Uani 1 d . . .
C8 C 0.97371(11) 1.71781(18) 1.13001(8) 0.0179(5) Uani 1 d . . .
C9 C 0.97163(12) 1.80610(19) 1.10470(9) 0.0231(5) Uani 1 d . . .
C10 C 1.00040(13) 1.8931(2) 1.12205(10) 0.0305(6) Uani 1 d . . .
H10 H 0.9996 1.9531 1.1051 0.037 Uiso 1 calc R . .
C11 C 1.03018(13) 1.8928(2) 1.16380(10) 0.0315(6) Uani 1 d . . .
H11 H 1.0491 1.9529 1.1756 0.038 Uiso 1 calc R . .
C12 C 1.03243(12) 1.8060(2) 1.18824(10) 0.0285(6) Uani 1 d . . .
H12 H 1.0534 1.8061 1.2167 0.034 Uiso 1 calc R . .
C13 C 1.00419(12) 1.71777(19) 1.17165(9) 0.0231(6) Uani 1 d . . .
H13 H 1.0058 1.6579 1.1887 0.028 Uiso 1 calc R . .
C14 C 0.91439(13) 1.26967(19) 1.07579(9) 0.0245(6) Uani 1 d . . .
C15 C 0.89364(15) 1.2447(2) 1.12087(10) 0.0322(6) Uani 1 d . . .
H15A H 0.9304 1.2373 1.1419 0.048 Uiso 1 calc R . .
H15B H 0.8700 1.1813 1.1193 0.048 Uiso 1 calc R . .
H15C H 0.8673 1.2994 1.1301 0.048 Uiso 1 calc R . .
C16 C 0.95085(16) 1.1784(2) 1.06121(11) 0.0365(7) Uani 1 d . . .
H16A H 0.9882 1.1683 1.0814 0.055 Uiso 1 calc R . .
H16B H 0.9630 1.1905 1.0319 0.055 Uiso 1 calc R . .
H16C H 0.9246 1.1178 1.0610 0.055 Uiso 1 calc R . .
C17 C 0.85668(15) 1.2849(2) 1.04312(10) 0.0353(7) Uani 1 d . . .
H17A H 0.8699 1.2992 1.0143 0.053 Uiso 1 calc R . .
H17B H 0.8321 1.3418 1.0525 0.053 Uiso 1 calc R . .
H17C H 0.8313 1.2233 1.0418 0.053 Uiso 1 calc R . .
C18 C 1.11911(12) 1.45270(19) 1.05632(8) 0.0209(5) Uani 1 d . . .
C19 C 1.11048(14) 1.4583(2) 1.00643(9) 0.0291(6) Uani 1 d . . .
H19A H 1.1512 1.4548 0.9950 0.044 Uiso 1 calc R . .
H19B H 1.0901 1.5221 0.9974 0.044 Uiso 1 calc R . .
H19C H 1.0846 1.4015 0.9950 0.044 Uiso 1 calc R . .
C20 C 1.16022(12) 1.5419(2) 1.07328(10) 0.0290(6) Uani 1 d . . .
H20A H 1.2015 1.5353 1.0629 0.044 Uiso 1 calc R . .
H20B H 1.1644 1.5416 1.1051 0.044 Uiso 1 calc R . .
H20C H 1.1410 1.6055 1.0627 0.044 Uiso 1 calc R . .
C21 C 1.15314(14) 1.3541(2) 1.07039(11) 0.0354(7) Uani 1 d . . .
H21A H 1.1954 1.3557 1.0614 0.053 Uiso 1 calc R . .
H21B H 1.1305 1.2964 1.0567 0.053 Uiso 1 calc R . .
H21C H 1.1552 1.3474 1.1021 0.053 Uiso 1 calc R . .
C22 C 0.94153(16) 1.8068(2) 1.05932(10) 0.0339(7) Uani 1 d . . .
F23 F 0.94060(12) 1.89938(14) 1.04153(6) 0.0603(6) Uani 1 d . . .
F24 F 0.88232(8) 1.77404(14) 1.05539(6) 0.0389(4) Uani 1 d . . .
F25 F 0.97225(10) 1.74746(15) 1.03304(6) 0.0465(5) Uani 1 d . . .
O31 O 0.83599(8) 1.74006(12) 1.14857(6) 0.0191(4) Uani 1 d . . .
C31 C 0.78344(11) 1.74987(18) 1.16224(8) 0.0171(5) Uani 1 d . . .
C32 C 0.76266(11) 1.84365(17) 1.18039(8) 0.0167(5) Uani 1 d . . .
C33 C 0.70556(11) 1.84133(18) 1.19473(8) 0.0175(5) Uani 1 d . . .
H33 H 0.6914 1.9013 1.2075 0.021 Uiso 1 calc R . .
C34 C 0.66332(11) 1.75306(18) 1.19209(8) 0.0176(5) Uani 1 d . . .
C35 C 0.68188(11) 1.66561(19) 1.17461(8) 0.0191(5) Uani 1 d . . .
H35 H 0.6551 1.6084 1.1728 0.023 Uiso 1 calc R . .
C36 C 0.74167(11) 1.65982(18) 1.15892(8) 0.0179(5) Uani 1 d . . .
N37 N 0.76609(9) 1.58146(14) 1.14058(7) 0.0172(4) Uani 1 d . . .
C38 C 0.73432(11) 1.48523(18) 1.13747(8) 0.0182(5) Uani 1 d . . .
C39 C 0.70020(12) 1.45347(19) 1.09921(9) 0.0237(6) Uani 1 d . . .
C40 C 0.67240(14) 1.3578(2) 1.09826(10) 0.0311(7) Uani 1 d . . .
H40 H 0.6489 1.3353 1.0725 0.037 Uiso 1 calc R . .
C41 C 0.67872(14) 1.2958(2) 1.13418(10) 0.0313(7) Uani 1 d . . .
H41 H 0.6595 1.2311 1.1331 0.038 Uiso 1 calc R . .
C42 C 0.71295(14) 1.3277(2) 1.17180(10) 0.0294(6) Uani 1 d . . .
H42 H 0.7173 1.2849 1.1966 0.035 Uiso 1 calc R . .
C43 C 0.74110(13) 1.42236(19) 1.17335(9) 0.0251(6) Uani 1 d . . .
H43 H 0.7650 1.4439 1.1991 0.030 Uiso 1 calc R . .
C44 C 0.80665(11) 1.93518(18) 1.18294(9) 0.0197(5) Uani 1 d . . .
C45 C 0.82525(13) 1.9617(2) 1.13750(9) 0.0267(6) Uani 1 d . . .
H45A H 0.8470 1.9042 1.1259 0.040 Uiso 1 calc R . .
H45B H 0.8528 2.0208 1.1395 0.040 Uiso 1 calc R . .
H45C H 0.7878 1.9770 1.1181 0.040 Uiso 1 calc R . .
C46 C 0.86534(12) 1.9110(2) 1.21385(9) 0.0262(6) Uani 1 d . . .
H46A H 0.8863 1.8517 1.2030 0.039 Uiso 1 calc R . .
H46B H 0.8533 1.8967 1.2430 0.039 Uiso 1 calc R . .
H46C H 0.8937 1.9691 1.2151 0.039 Uiso 1 calc R . .
C47 C 0.77500(12) 2.02810(19) 1.20066(10) 0.0263(6) Uani 1 d . . .
H47A H 0.7648 2.0143 1.2303 0.039 Uiso 1 calc R . .
H47B H 0.7367 2.0433 1.1820 0.039 Uiso 1 calc R . .
H47C H 0.8033 2.0862 1.2010 0.039 Uiso 1 calc R . .
C48 C 0.60027(11) 1.76581(18) 1.20980(8) 0.0182(5) Uani 1 d . . .
C49 C 0.56516(12) 1.8562(2) 1.18731(9) 0.0246(6) Uani 1 d . . .
H49A H 0.5247 1.8639 1.1988 0.037 Uiso 1 calc R . .
H49B H 0.5588 1.8439 1.1559 0.037 Uiso 1 calc R . .
H49C H 0.5897 1.9180 1.1929 0.037 Uiso 1 calc R . .
C50 C 0.61083(12) 1.7847(2) 1.25907(8) 0.0228(5) Uani 1 d . . .
H50A H 0.5705 1.7929 1.2708 0.034 Uiso 1 calc R . .
H50B H 0.6357 1.8462 1.2646 0.034 Uiso 1 calc R . .
H50C H 0.6330 1.7270 1.2732 0.034 Uiso 1 calc R . .
C51 C 0.56004(12) 1.67041(19) 1.20173(9) 0.0235(6) Uani 1 d . . .
H51A H 0.5196 1.6810 1.2129 0.035 Uiso 1 calc R . .
H51B H 0.5811 1.6128 1.2167 0.035 Uiso 1 calc R . .
H51C H 0.5538 1.6567 1.1705 0.035 Uiso 1 calc R . .
C52 C 0.69129(16) 1.5211(2) 1.06018(10) 0.0376(7) Uani 1 d . . .
F53 F 0.65912(13) 1.60310(16) 1.06804(7) 0.0724(7) Uani 1 d . . .
F54 F 0.66042(11) 1.47640(15) 1.02624(6) 0.0595(6) Uani 1 d . . .
F55 F 0.74460(11) 1.5536(2) 1.04721(7) 0.0730(8) Uani 1 d . . .
B60 B 0.63959(14) 0.8833(2) 0.74469(10) 0.0232(6) Uani 1 d . . .
F61 F 0.65324(8) 0.97835(12) 0.76269(6) 0.0352(4) Uani 1 d . . .
F62 F 0.58787(8) 0.84406(14) 0.76166(6) 0.0383(4) Uani 1 d . . .
F63 F 0.69102(8) 0.82012(12) 0.75559(5) 0.0318(4) Uani 1 d . . .
F64 F 0.62969(7) 0.89196(13) 0.69971(5) 0.0319(4) Uani 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'
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'
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
N7 Pd1 O1 82.35(7) . . ?
N7 Pd1 O31 97.36(7) . . ?
O1 Pd1 O31 179.70(8) . . ?
N7 Pd1 N37 177.17(8) . . ?
O1 Pd1 N37 100.10(7) . . ?
O31 Pd1 N37 80.19(7) . . ?
C1 O1 Pd1 112.57(14) . . ?
O1 C1 C2 122.5(2) . . ?
O1 C1 C6 117.6(2) . . ?
C2 C1 C6 119.9(2) . . ?
C3 C2 C1 116.3(2) . . ?
C3 C2 C14 123.4(2) . . ?
C1 C2 C14 120.4(2) . . ?
C2 C3 C4 124.7(2) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 C18 122.4(2) . . ?
C3 C4 C18 119.0(2) . . ?
C4 C5 C6 119.8(2) . . ?
N7 C6 C5 125.5(2) . . ?
N7 C6 C1 113.7(2) . . ?
C5 C6 C1 120.7(2) . . ?
C6 N7 C8 123.0(2) . . ?
C6 N7 Pd1 113.70(16) . . ?
C8 N7 Pd1 122.17(15) . . ?
C13 C8 C9 120.3(2) . . ?
C13 C8 N7 117.5(2) . . ?
C9 C8 N7 122.1(2) . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 C22 119.8(2) . . ?
C8 C9 C22 121.2(2) . . ?
C11 C10 C9 120.5(3) . . ?
C12 C11 C10 120.2(3) . . ?
C11 C12 C13 120.5(3) . . ?
C8 C13 C12 119.5(2) . . ?
C16 C14 C17 108.4(2) . . ?
C16 C14 C2 111.8(2) . . ?
C17 C14 C2 110.4(2) . . ?
C16 C14 C15 107.4(2) . . ?
C17 C14 C15 109.5(2) . . ?
C2 C14 C15 109.3(2) . . ?
C4 C18 C20 111.7(2) . . ?
C4 C18 C19 107.7(2) . . ?
C20 C18 C19 108.4(2) . . ?
C4 C18 C21 111.5(2) . . ?
C20 C18 C21 108.1(2) . . ?
C19 C18 C21 109.4(2) . . ?
F23 C22 F24 106.3(3) . . ?
F23 C22 F25 105.8(2) . . ?
F24 C22 F25 106.1(2) . . ?
F23 C22 C9 112.3(2) . . ?
F24 C22 C9 114.0(2) . . ?
F25 C22 C9 111.7(3) . . ?
C31 O31 Pd1 115.06(15) . . ?
O31 C31 C32 122.8(2) . . ?
O31 C31 C36 117.0(2) . . ?
C32 C31 C36 120.1(2) . . ?
C33 C32 C31 115.7(2) . . ?
C33 C32 C44 125.5(2) . . ?
C31 C32 C44 118.8(2) . . ?
C32 C33 C34 125.3(2) . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 C48 123.1(2) . . ?
C33 C34 C48 117.4(2) . . ?
C34 C35 C36 119.7(2) . . ?
N37 C36 C35 127.1(2) . . ?
N37 C36 C31 113.2(2) . . ?
C35 C36 C31 119.7(2) . . ?
C36 N37 C38 121.0(2) . . ?
C36 N37 Pd1 114.30(16) . . ?
C38 N37 Pd1 124.00(15) . . ?
C43 C38 C39 120.3(2) . . ?
C43 C38 N37 117.6(2) . . ?
C39 C38 N37 122.0(2) . . ?
C38 C39 C40 118.7(3) . . ?
C38 C39 C52 121.2(2) . . ?
C40 C39 C52 120.1(3) . . ?
C41 C40 C39 120.9(3) . . ?
C40 C41 C42 120.0(3) . . ?
C41 C42 C43 120.0(3) . . ?
C38 C43 C42 120.1(3) . . ?
C47 C44 C32 110.8(2) . . ?
C47 C44 C45 108.0(2) . . ?
C32 C44 C45 110.4(2) . . ?
C47 C44 C46 108.2(2) . . ?
C32 C44 C46 109.5(2) . . ?
C45 C44 C46 109.9(2) . . ?
C34 C48 C51 111.1(2) . . ?
C34 C48 C50 108.8(2) . . ?
C51 C48 C50 108.7(2) . . ?
C34 C48 C49 109.9(2) . . ?
C51 C48 C49 108.5(2) . . ?
C50 C48 C49 109.8(2) . . ?
F53 C52 F54 106.2(3) . . ?
F53 C52 F55 106.0(3) . . ?
F54 C52 F55 106.8(3) . . ?
F53 C52 C39 111.7(3) . . ?
F54 C52 C39 112.7(2) . . ?
F55 C52 C39 112.9(3) . . ?
F62 B60 F64 111.1(2) . . ?
F62 B60 F61 109.5(2) . . ?
F64 B60 F61 109.3(2) . . ?
F62 B60 F63 109.6(2) . . ?
F64 B60 F63 109.3(2) . . ?
F61 B60 F63 108.0(2) . . ?
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 N7 1.966(2) . ?
Pd1 O1 1.9743(16) . ?
Pd1 O31 1.9969(16) . ?
Pd1 N37 2.011(2) . ?
O1 C1 1.313(3) . ?
C1 C2 1.427(3) . ?
C1 C6 1.443(3) . ?
C2 C3 1.376(4) . ?
C2 C14 1.540(3) . ?
C3 C4 1.445(3) . ?
C4 C5 1.362(3) . ?
C4 C18 1.528(3) . ?
C5 C6 1.417(3) . ?
C6 N7 1.345(3) . ?
N7 C8 1.436(3) . ?
C8 C13 1.387(4) . ?
C8 C9 1.404(3) . ?
C9 C10 1.390(4) . ?
C9 C22 1.487(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.373(4) . ?
C12 C13 1.391(4) . ?
C14 C16 1.533(4) . ?
C14 C17 1.538(4) . ?
C14 C15 1.541(4) . ?
C18 C20 1.536(4) . ?
C18 C19 1.537(4) . ?
C18 C21 1.538(4) . ?
C22 F23 1.341(3) . ?
C22 F24 1.343(4) . ?
C22 F25 1.349(4) . ?
O31 C31 1.255(3) . ?
C31 C32 1.450(3) . ?
C31 C36 1.491(3) . ?
C32 C33 1.350(3) . ?
C32 C44 1.536(3) . ?
C33 C34 1.478(3) . ?
C34 C35 1.353(3) . ?
C34 C48 1.524(3) . ?
C35 C36 1.424(3) . ?
C36 N37 1.316(3) . ?
N37 C38 1.444(3) . ?
C38 C43 1.383(4) . ?
C38 C39 1.396(4) . ?
C39 C40 1.400(4) . ?
C39 C52 1.499(4) . ?
C40 C41 1.376(4) . ?
C41 C42 1.382(4) . ?
C42 C43 1.390(4) . ?
C44 C47 1.533(3) . ?
C44 C45 1.538(4) . ?
C44 C46 1.544(4) . ?
C48 C51 1.538(3) . ?
C48 C50 1.539(4) . ?
C48 C49 1.544(3) . ?
C52 F53 1.323(4) . ?
C52 F54 1.325(3) . ?
C52 F55 1.326(4) . ?
B60 F62 1.380(3) . ?
B60 F64 1.391(3) . ?
B60 F61 1.395(3) . ?
B60 F63 1.403(3) . ?
