#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:11:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178888 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/17/4111713.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_4111713
loop_
_publ_author_name
'Javier Vela'
'Jeremy M. Smith'
'Ying Yu'
'Nicole A. Ketterer'
'Christine J. Flaschenriem'
'Rene J. Lachicotte'
'Patrick L. Holland'
_publ_section_title
;
 Synthesis and Reactivity of Low-Coordinate Iron(II) Fluoride Complexes
 and Their Use in the Catalytic Hydrodefluorination of Fluorocarbons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7857
_journal_page_last               7870
_journal_paper_doi               10.1021/ja042672l
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C35 H45 F4 Fe N3, 0.5(C6 H12), C4 H8 O'
_chemical_formula_sum            'C42 H59 F4 Fe N3 O'
_chemical_formula_weight         753.77
_chemical_name_common            1(CF3py)
_chemical_name_systematic
; 
 ? 
;
_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                93.3230(10)
_cell_angle_beta                 101.575(2)
_cell_angle_gamma                94.635(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9028(8)
_cell_length_b                   12.6570(11)
_cell_length_c                   18.2746(15)
_cell_measurement_reflns_used    5520
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.607
_cell_measurement_theta_min      2.282
_cell_volume                     2004.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24624
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       Plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0860
_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)+(0.1384P)²+2.9183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2739
_reflns_number_gt                5638
_reflns_number_total             9647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja042672lsi20041206_123821_10.cif
_cod_data_source_block           1(CF3py)
_cod_database_code               4111713
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
Fe1 Fe 0.27296(7) 0.78179(5) 0.26351(3) 0.0341(2) Uani 1 1 d . . .
F1 F 0.0723(3) 0.7509(2) 0.20741(18) 0.0608(8) Uani 1 1 d . . .
C64 C 0.6805(14) 0.6673(6) 0.0223(4) 0.107(3) Uani 1 1 d . . .
F14A F 0.6723(11) 0.7374(7) -0.0276(5) 0.104(3) Uiso 0.584(11) 1 d P A 1
F24A F 0.8348(9) 0.6738(6) 0.0511(4) 0.091(3) Uiso 0.584(11) 1 d P A 1
F34A F 0.6254(14) 0.5766(9) -0.0151(7) 0.129(4) Uiso 0.584(11) 1 d P A 1
F34B F 0.5771(14) 0.6730(10) -0.0524(7) 0.101(4) Uiso 0.416(11) 1 d P A 2
F14B F 0.766(2) 0.7400(13) 0.0113(9) 0.136(6) Uiso 0.416(11) 1 d P A 2
F24B F 0.6894(13) 0.5662(8) 0.0161(6) 0.077(3) Uiso 0.416(11) 1 d P A 2
N21 N 0.3683(4) 0.7069(3) 0.35310(19) 0.0307(7) Uani 1 1 d . . .
N11 N 0.3731(4) 0.9268(3) 0.30466(19) 0.0318(7) Uani 1 1 d . . .
N14 N 0.4044(5) 0.7444(3) 0.1827(2) 0.0456(9) Uani 1 1 d . . .
C13 C 0.2972(5) 0.6038(3) 0.3632(2) 0.0325(9) Uani 1 1 d . . .
C12 C 0.3075(5) 1.0171(3) 0.2707(2) 0.0340(9) Uani 1 1 d . . .
C31 C 0.5450(5) 0.8594(3) 0.4076(2) 0.0337(9) Uani 1 1 d . . .
H31A H 0.6391 0.8782 0.4426 0.040 Uiso 1 1 calc R . .
C41 C 0.4840(4) 0.7532(3) 0.4061(2) 0.0321(9) Uani 1 1 d . . .
C21 C 0.4875(5) 0.9425(3) 0.3650(2) 0.0331(9) Uani 1 1 d . . .
C11 C 0.5583(6) 1.0537(4) 0.3934(3) 0.0441(11) Uani 1 1 d . . .
H11A H 0.5768 1.0934 0.3511 0.066 Uiso 1 1 calc R . .
H11B H 0.6561 1.0498 0.4286 0.066 Uiso 1 1 calc R . .
H11C H 0.4878 1.0899 0.4189 0.066 Uiso 1 1 calc R . .
C51 C 0.5541(6) 0.6917(4) 0.4717(3) 0.0448(11) Uani 1 1 d . . .
H51A H 0.5961 0.6287 0.4529 0.067 Uiso 1 1 calc R . .
H51B H 0.4744 0.6694 0.4991 0.067 Uiso 1 1 calc R . .
H51C H 0.6368 0.7372 0.5053 0.067 Uiso 1 1 calc R . .
C23 C 0.3606(5) 0.5102(3) 0.3423(2) 0.0362(9) Uani 1 1 d . . .
C73 C 0.5037(5) 0.5123(4) 0.3091(3) 0.0424(11) Uani 1 1 d . . .
H73A H 0.5523 0.5872 0.3152 0.051 Uiso 1 1 calc R . .
C63 C 0.1619(5) 0.5977(4) 0.3912(3) 0.0396(10) Uani 1 1 d . . .
C53 C 0.0923(5) 0.4977(4) 0.3997(3) 0.0452(11) Uani 1 1 d . . .
H53A H 0.0010 0.4928 0.4192 0.054 Uiso 1 1 calc R . .
C33 C 0.2850(6) 0.4127(4) 0.3517(3) 0.0444(11) Uani 1 1 d . . .
H33A H 0.3253 0.3491 0.3378 0.053 Uiso 1 1 calc R . .
C22 C 0.1691(5) 1.0470(3) 0.2877(3) 0.0409(10) Uani 1 1 d . . .
C52 C 0.3041(7) 1.1567(4) 0.1869(3) 0.0550(13) Uani 1 1 d . . .
H52A H 0.3485 1.1941 0.1517 0.066 Uiso 1 1 calc R . .
C62 C 0.3768(5) 1.0720(4) 0.2195(3) 0.0435(11) Uani 1 1 d . . .
C122 C 0.4870(8) 0.9948(5) 0.1137(3) 0.0716(17) Uani 1 1 d . . .
H12A H 0.5814 0.9729 0.1000 0.107 Uiso 1 1 calc R . .
H12B H 0.4461 1.0491 0.0812 0.107 Uiso 1 1 calc R . .
H12C H 0.4104 0.9331 0.1077 0.107 Uiso 1 1 calc R . .
C103 C 0.0912(6) 0.6971(4) 0.4129(3) 0.0509(13) Uani 1 1 d . . .
H10A H 0.1312 0.7562 0.3860 0.061 Uiso 1 1 calc R . .
C43 C 0.1528(6) 0.4063(4) 0.3806(3) 0.0472(12) Uani 1 1 d . . .
H43A H 0.1042 0.3389 0.3873 0.057 Uiso 1 1 calc R . .
C102 C 0.5232(6) 1.0406(4) 0.1956(3) 0.0508(12) Uani 1 1 d . . .
H10B H 0.5658 0.9844 0.2278 0.061 Uiso 1 1 calc R . .
C72 C 0.0906(6) 0.9888(4) 0.3424(3) 0.0483(12) Uani 1 1 d . . .
H72A H 0.1401 0.9212 0.3512 0.058 Uiso 1 1 calc R . .
C14 C 0.5597(6) 0.7498(4) 0.2007(3) 0.0469(11) Uani 1 1 d . A .
H14A H 0.6088 0.7703 0.2512 0.056 Uiso 1 1 calc R . .
C32 C 0.1036(6) 1.1327(4) 0.2541(3) 0.0536(13) Uani 1 1 d . . .
H32A H 0.0108 1.1542 0.2657 0.064 Uiso 1 1 calc R . .
C93 C 0.4614(6) 0.4782(4) 0.2254(3) 0.0552(13) Uani 1 1 d . . .
H93A H 0.3849 0.5229 0.2004 0.083 Uiso 1 1 calc R . .
H93B H 0.4184 0.4037 0.2181 0.083 Uiso 1 1 calc R . .
H93C H 0.5538 0.4861 0.2039 0.083 Uiso 1 1 calc R . .
C42 C 0.1716(7) 1.1870(4) 0.2042(3) 0.0605(15) Uani 1 1 d . . .
H42A H 0.1259 1.2457 0.1818 0.073 Uiso 1 1 calc R . .
C83 C 0.6214(6) 0.4430(4) 0.3496(3) 0.0578(14) Uani 1 1 d . . .
H83A H 0.6486 0.4668 0.4029 0.087 Uiso 1 1 calc R . .
H83B H 0.7140 0.4488 0.3282 0.087 Uiso 1 1 calc R . .
H83C H 0.5771 0.3688 0.3436 0.087 Uiso 1 1 calc R . .
C24 C 0.6512(7) 0.7275(4) 0.1504(3) 0.0575(14) Uani 1 1 d . . .
H24A H 0.7603 0.7330 0.1654 0.069 Uiso 1 1 calc R A .
C54 C 0.3366(8) 0.7164(5) 0.1111(3) 0.0609(15) Uani 1 1 d . A .
H54A H 0.2276 0.7133 0.0970 0.073 Uiso 1 1 calc R . .
C113 C -0.0838(8) 0.6865(6) 0.3893(5) 0.099(3) Uani 1 1 d . . .
H11D H -0.1138 0.6735 0.3347 0.148 Uiso 1 1 calc R . .
H11E H -0.1234 0.7523 0.4050 0.148 Uiso 1 1 calc R . .
H11F H -0.1268 0.6270 0.4130 0.148 Uiso 1 1 calc R . .
C34 C 0.5784(9) 0.6967(4) 0.0775(3) 0.0652(16) Uani 1 1 d . A .
C112 C 0.6457(7) 1.1347(5) 0.2051(4) 0.0745(19) Uani 1 1 d . . .
H11G H 0.6707 1.1631 0.2576 0.112 Uiso 1 1 calc R . .
H11H H 0.6065 1.1901 0.1732 0.112 Uiso 1 1 calc R . .
H11I H 0.7386 1.1111 0.1907 0.112 Uiso 1 1 calc R . .
C44 C 0.4191(9) 0.6922(5) 0.0576(3) 0.0735(18) Uani 1 1 d . . .
H44A H 0.3676 0.6724 0.0073 0.088 Uiso 1 1 calc R A .
C82 C -0.0768(8) 0.9593(8) 0.3124(5) 0.117(3) Uani 1 1 d . . .
H82A H -0.0905 0.9131 0.2661 0.176 Uiso 1 1 calc R . .
H82B H -0.1286 1.0238 0.3018 0.176 Uiso 1 1 calc R . .
H82C H -0.1213 0.9215 0.3495 0.176 Uiso 1 1 calc R . .
C123 C 0.1408(9) 0.7286(6) 0.4962(5) 0.093(2) Uani 1 1 d . . .
H12D H 0.2533 0.7325 0.5109 0.140 Uiso 1 1 calc R . .
H12E H 0.0949 0.6756 0.5243 0.140 Uiso 1 1 calc R . .
H12F H 0.1062 0.7983 0.5073 0.140 Uiso 1 1 calc R . .
C92 C 0.1153(13) 1.0509(10) 0.4160(5) 0.155(5) Uani 1 1 d . . .
H92A H 0.0795 1.0066 0.4525 0.233 Uiso 1 1 calc R . .
H92B H 0.0574 1.1137 0.4107 0.233 Uiso 1 1 calc R . .
H92C H 0.2252 1.0735 0.4334 0.233 Uiso 1 1 calc R . .
O15 O 0.9394(12) 0.3861(8) 0.0693(6) 0.189(4) Uiso 1 1 d . . .
C15 C 0.8490(7) 0.3402(5) 0.1079(3) 0.0635(15) Uiso 1 1 d . . .
H15A H 0.8816 0.2688 0.1189 0.076 Uiso 1 1 calc R . .
H15B H 0.7426 0.3308 0.0778 0.076 Uiso 1 1 calc R . .
C25 C 0.8507(12) 0.3970(8) 0.1729(6) 0.118(3) Uiso 1 1 d . . .
H25A H 0.8695 0.3519 0.2157 0.142 Uiso 1 1 calc R . .
H25B H 0.7517 0.4280 0.1715 0.142 Uiso 1 1 calc R . .
C45 C 1.0452(13) 0.4633(9) 0.1145(6) 0.129(3) Uiso 1 1 d . . .
H45A H 1.0562 0.5285 0.0878 0.155 Uiso 1 1 calc R . .
H45B H 1.1475 0.4362 0.1284 0.155 Uiso 1 1 calc R . .
C35 C 0.9838(13) 0.4852(9) 0.1796(7) 0.136(4) Uiso 1 1 d . . .
H35A H 0.9454 0.5564 0.1797 0.163 Uiso 1 1 calc R . .
H35B H 1.0624 0.4814 0.2258 0.163 Uiso 1 1 calc R . .
C16 C -0.0853(18) 1.0344(14) 0.0298(10) 0.191(6) Uiso 1 1 d . . .
H16A H -0.0939 1.0785 0.0750 0.229 Uiso 1 1 calc R . .
H16B H -0.1893 0.9971 0.0113 0.229 Uiso 1 1 calc R . .
C26 C 0.078(2) 0.8899(14) 0.0225(10) 0.203(6) Uiso 1 1 d . . .
H26A H 0.1801 0.8781 0.0529 0.243 Uiso 1 1 calc R . .
H26B H 0.0197 0.8216 0.0009 0.243 Uiso 1 1 calc R . .
C36 C -0.005(2) 0.9570(18) 0.0589(11) 0.231(8) Uiso 1 1 d . . .
H36A H -0.0790 0.9094 0.0785 0.277 Uiso 1 1 calc R . .
H36B H 0.0691 0.9912 0.1032 0.277 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
F1 Fe1 N11 126.00(14) . .
F1 Fe1 N21 125.58(14) . .
N11 Fe1 N21 95.16(13) . .
F1 Fe1 N14 101.27(15) . .
N11 Fe1 N14 100.98(15) . .
N21 Fe1 N14 103.90(15) . .
F14B C64 F24B 130.9(13) . .
F14B C64 F14A 45.8(8) . .
F24B C64 F14A 130.9(8) . .
F14B C64 F34A 133.4(11) . .
F24B C64 F34A 33.5(6) . .
F14A C64 F34A 105.5(9) . .
F14B C64 F24A 58.4(10) . .
F24B C64 F24A 85.2(10) . .
F14A C64 F24A 102.0(8) . .
F34A C64 F24A 113.8(10) . .
F14B C64 F34B 91.6(10) . .
F24B C64 F34B 96.2(8) . .
F14A C64 F34B 47.0(6) . .
F34A C64 F34B 63.5(8) . .
F24A C64 F34B 137.4(8) . .
F14B C64 C34 114.0(9) . .
F24B C64 C34 111.2(7) . .
F14A C64 C34 108.6(8) . .
F34A C64 C34 109.9(8) . .
F24A C64 C34 116.1(7) . .
F34B C64 C34 103.0(9) . .
C41 N21 C13 119.5(3) . .
C41 N21 Fe1 122.4(3) . .
C13 N21 Fe1 117.8(2) . .
C21 N11 C12 119.5(3) . .
C21 N11 Fe1 122.9(3) . .
C12 N11 Fe1 117.4(3) . .
C54 N14 C14 117.3(5) . .
C54 N14 Fe1 121.1(4) . .
C14 N14 Fe1 121.6(3) . .
C63 C13 C23 120.7(4) . .
C63 C13 N21 118.9(4) . .
C23 C13 N21 120.3(4) . .
C22 C12 C62 120.4(4) . .
C22 C12 N11 118.5(4) . .
C62 C12 N11 121.0(4) . .
C41 C31 C21 129.8(4) . .
N21 C41 C31 124.0(4) . .
N21 C41 C51 120.1(4) . .
C31 C41 C51 115.9(4) . .
N11 C21 C31 123.3(4) . .
N11 C21 C11 120.5(4) . .
C31 C21 C11 116.2(4) . .
C33 C23 C13 117.8(4) . .
C33 C23 C73 119.4(4) . .
C13 C23 C73 122.8(4) . .
C23 C73 C83 111.7(4) . .
C23 C73 C93 110.6(4) . .
C83 C73 C93 110.6(4) . .
C53 C63 C13 118.7(4) . .
C53 C63 C103 119.8(4) . .
C13 C63 C103 121.5(4) . .
C43 C53 C63 121.5(4) . .
C43 C33 C23 121.7(4) . .
C32 C22 C12 118.9(5) . .
C32 C22 C72 119.4(4) . .
C12 C22 C72 121.7(4) . .
C42 C52 C62 121.8(5) . .
C52 C62 C12 117.9(5) . .
C52 C62 C102 118.8(4) . .
C12 C62 C102 123.3(4) . .
C123 C103 C63 111.4(5) . .
C123 C103 C113 110.4(5) . .
C63 C103 C113 112.8(5) . .
C53 C43 C33 119.6(4) . .
C112 C102 C62 111.8(5) . .
C112 C102 C122 109.3(5) . .
C62 C102 C122 110.7(5) . .
C92 C72 C82 110.6(7) . .
C92 C72 C22 111.5(5) . .
C82 C72 C22 112.8(5) . .
N14 C14 C24 124.1(5) . .
C42 C32 C22 120.8(5) . .
C52 C42 C32 120.1(5) . .
C14 C24 C34 117.4(6) . .
N14 C54 C44 122.3(6) . .
C24 C34 C44 119.5(5) . .
C24 C34 C64 117.2(7) . .
C44 C34 C64 123.3(6) . .
C54 C44 C34 119.4(6) . .
C15 O15 C45 110.8(9) . .
O15 C15 C25 112.0(8) . .
C15 C25 C35 104.8(8) . .
O15 C45 C35 105.7(10) . .
C45 C35 C25 103.7(9) . .
C36 C16 C26 139.1(19) . 2_575
C36 C16 C36 96.3(16) . 2_575
C26 C16 C36 45.7(9) 2_575 2_575
C16 C26 C36 88.6(14) 2_575 .
C16 C36 C26 127(2) . .
C16 C36 C16 83.7(16) . 2_575
C26 C36 C16 45.7(10) . 2_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 F1 1.871(3) .
Fe1 N11 2.009(3) .
Fe1 N21 2.013(3) .
Fe1 N14 2.115(4) .
C64 F14B 1.198(17) .
C64 F24B 1.289(12) .
C64 F14A 1.304(11) .
C64 F34A 1.307(13) .
C64 F24A 1.362(12) .
C64 F34B 1.495(15) .
C64 C34 1.537(10) .
N21 C41 1.333(5) .
N21 C13 1.442(5) .
N11 C21 1.336(5) .
N11 C12 1.441(5) .
N14 C54 1.340(6) .
N14 C14 1.350(6) .
C13 C63 1.398(6) .
C13 C23 1.418(6) .
C12 C22 1.404(6) .
C12 C62 1.405(6) .
C31 C41 1.406(6) .
C31 C21 1.413(6) .
C41 C51 1.523(6) .
C21 C11 1.512(6) .
C23 C33 1.393(6) .
C23 C73 1.517(6) .
C73 C83 1.526(7) .
C73 C93 1.528(7) .
C63 C53 1.395(6) .
C63 C103 1.519(6) .
C53 C43 1.371(7) .
C33 C43 1.382(7) .
C22 C32 1.390(7) .
C22 C72 1.521(7) .
C52 C42 1.358(8) .
C52 C62 1.398(7) .
C62 C102 1.530(7) .
C122 C102 1.534(8) .
C103 C123 1.518(9) .
C103 C113 1.524(8) .
C102 C112 1.525(7) .
C72 C92 1.486(10) .
C72 C82 1.490(8) .
C14 C24 1.377(7) .
C32 C42 1.377(8) .
C24 C34 1.378(8) .
C54 C44 1.372(8) .
C34 C44 1.387(9) .
O15 C15 1.297(10) .
O15 C45 1.404(13) .
C15 C25 1.349(11) .
C25 C35 1.541(13) .
C45 C35 1.428(14) .
C16 C36 1.33(2) .
C16 C26 1.398(19) 2_575
C16 C36 1.95(2) 2_575
C26 C16 1.397(19) 2_575
C26 C36 1.40(2) .
C36 C16 1.95(2) 2_575
