#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:40:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179418 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/15/4331535.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331535
loop_
_publ_author_name
'Praneeth, V. K. K.'
'Näther, Christian'
'Peters, Gerhard'
'Lehnert, Nicolai'
_publ_section_title
;
 Spectroscopic Properties and Electronic Structure of Five- and
 Six-Coordinate Iron(II) Porphyrin NO Complexes:  Effect of the
 Axial N-Donor Ligand
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2795
_journal_page_last               2811
_journal_paper_doi               10.1021/ic050865j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C51 H33 F8 Fe N7 O'
_chemical_formula_weight         967.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.072(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1263(10)
_cell_length_b                   12.8848(7)
_cell_length_c                   25.8030(19)
_cell_measurement_temperature    293(2)
_cell_volume                     4339.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33628
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.431
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0370
_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)+(0.0619P)²+1.0280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                6593
_reflns_number_total             8143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050865jsup1.cif
_cod_data_source_block           nico6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4331535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.363098(18) 0.307806(17) 0.350278(9) 0.02331(9) Uani 1 1 d . A .
N1 N 0.50903(11) 0.26486(11) 0.34459(6) 0.0267(3) Uani 1 1 d . . .
N2 N 0.33317(11) 0.16459(11) 0.37706(6) 0.0264(3) Uani 1 1 d . . .
N3 N 0.22097(11) 0.35291(11) 0.36110(6) 0.0261(3) Uani 1 1 d . . .
N4 N 0.39719(11) 0.45288(11) 0.32933(6) 0.0263(3) Uani 1 1 d . . .
C1 C 0.58687(14) 0.32557(14) 0.32950(7) 0.0295(4) Uani 1 1 d . . .
C2 C 0.68020(15) 0.26614(15) 0.33096(9) 0.0372(5) Uani 1 1 d . . .
H2 H 0.7432 0.2898 0.3223 0.045 Uiso 1 1 calc R . .
C3 C 0.65917(15) 0.17020(15) 0.34719(9) 0.0376(5) Uani 1 1 d . . .
H3 H 0.7049 0.1151 0.3521 0.045 Uiso 1 1 calc R . .
C4 C 0.55236(14) 0.16872(13) 0.35551(7) 0.0292(4) Uani 1 1 d . . .
C5 C 0.50216(14) 0.08338(13) 0.37394(7) 0.0295(4) Uani 1 1 d . . .
C6 C 0.39966(14) 0.08165(13) 0.38307(7) 0.0286(4) Uani 1 1 d . . .
C7 C 0.34815(15) -0.00679(14) 0.40277(8) 0.0342(4) Uani 1 1 d . . .
H7 H 0.3761 -0.0723 0.4096 0.041 Uiso 1 1 calc R . .
C8 C 0.25242(15) 0.02306(14) 0.40939(8) 0.0342(4) Uani 1 1 d . . .
H8 H 0.2018 -0.0178 0.4218 0.041 Uiso 1 1 calc R . .
C9 C 0.24265(14) 0.13074(13) 0.39367(7) 0.0278(4) Uani 1 1 d . . .
C10 C 0.15516(14) 0.19039(13) 0.39559(7) 0.0292(4) Uani 1 1 d . . .
C11 C 0.14479(14) 0.29314(13) 0.37896(7) 0.0283(4) Uani 1 1 d . . .
C12 C 0.05112(14) 0.35222(14) 0.37685(8) 0.0333(4) Uani 1 1 d . . .
H12 H -0.0108 0.3299 0.3875 0.040 Uiso 1 1 calc R . .
C13 C 0.07001(14) 0.44565(14) 0.35660(8) 0.0345(4) Uani 1 1 d . . .
H13 H 0.0232 0.4994 0.3499 0.041 Uiso 1 1 calc R . .
C14 C 0.17611(13) 0.44701(13) 0.34731(7) 0.0285(4) Uani 1 1 d . . .
C15 C 0.22639(14) 0.53188(13) 0.32798(7) 0.0299(4) Uani 1 1 d . . .
C68 C 0.32924(14) 0.53421(13) 0.32006(7) 0.0284(4) Uani 1 1 d . . .
C17 C 0.38117(15) 0.62268(14) 0.30043(8) 0.0352(4) Uani 1 1 d . . .
H17 H 0.3524 0.6871 0.2918 0.042 Uiso 1 1 calc R . .
C18 C 0.47851(15) 0.59441(14) 0.29707(8) 0.0356(4) Uani 1 1 d . . .
H18 H 0.5298 0.6355 0.2855 0.043 Uiso 1 1 calc R . .
C19 C 0.48895(14) 0.48793(13) 0.31485(7) 0.0276(4) Uani 1 1 d . . .
C20 C 0.57832(14) 0.42973(14) 0.31513(7) 0.0291(4) Uani 1 1 d . . .
C21 C 0.56568(14) -0.01115(13) 0.38889(8) 0.0311(4) Uani 1 1 d . . .
C22 C 0.60358(17) -0.02879(15) 0.44021(8) 0.0405(5) Uani 1 1 d . . .
C23 C 0.66062(19) -0.11416(17) 0.45702(9) 0.0496(6) Uani 1 1 d . . .
H23 H 0.6825 -0.1237 0.4922 0.059 Uiso 1 1 calc R . .
C24 C 0.68444(18) -0.18517(16) 0.42018(10) 0.0494(6) Uani 1 1 d . . .
H24 H 0.7235 -0.2432 0.4305 0.059 Uiso 1 1 calc R . .
C25 C 0.65102(19) -0.17100(17) 0.36829(10) 0.0508(6) Uani 1 1 d . . .
H25 H 0.6674 -0.2188 0.3434 0.061 Uiso 1 1 calc R . .
C26 C 0.59276(17) -0.08451(16) 0.35386(8) 0.0416(5) Uani 1 1 d . . .
F1 F 0.58340(14) 0.04472(12) 0.47549(6) 0.0718(5) Uani 1 1 d . . .
F2 F 0.56068(14) -0.07016(12) 0.30305(5) 0.0733(5) Uani 1 1 d . . .
C31 C 0.06421(14) 0.14191(14) 0.41708(8) 0.0348(4) Uani 1 1 d . . .
C32 C -0.00144(16) 0.07277(16) 0.38915(10) 0.0446(5) Uani 1 1 d . . .
C33 C -0.08871(18) 0.0328(2) 0.40702(14) 0.0637(8) Uani 1 1 d . . .
H33 H -0.1303 -0.0137 0.3870 0.076 Uiso 1 1 calc R . .
C34 C -0.1123(2) 0.0636(3) 0.45518(15) 0.0766(10) Uani 1 1 d . . .
H34 H -0.1718 0.0389 0.4675 0.092 Uiso 1 1 calc R . .
C35 C -0.0497(2) 0.1302(2) 0.48560(12) 0.0688(8) Uani 1 1 d . . .
H35 H -0.0657 0.1501 0.5184 0.083 Uiso 1 1 calc R . .
C36 C 0.03765(18) 0.16680(18) 0.46620(10) 0.0489(6) Uani 1 1 d . . .
F3 F 0.02295(11) 0.04333(11) 0.34146(6) 0.0621(4) Uani 1 1 d . . .
F4 F 0.10078(13) 0.23033(13) 0.49642(6) 0.0679(4) Uani 1 1 d . . .
C41 C 0.16351(14) 0.62688(14) 0.31284(9) 0.0353(4) Uani 1 1 d . . .
C42 C 0.13230(16) 0.64972(18) 0.26120(10) 0.0458(5) Uani 1 1 d . . .
C43 C 0.07322(19) 0.7351(2) 0.24522(13) 0.0652(8) Uani 1 1 d . . .
H43 H 0.0546 0.7477 0.2100 0.078 Uiso 1 1 calc R . .
C44 C 0.0428(2) 0.8007(2) 0.28242(16) 0.0754(10) Uani 1 1 d . . .
H44 H 0.0021 0.8578 0.2724 0.091 Uiso 1 1 calc R . .
C45 C 0.0718(2) 0.78304(19) 0.33434(15) 0.0745(9) Uani 1 1 d . . .
H45 H 0.0512 0.8277 0.3596 0.089 Uiso 1 1 calc R . .
C46 C 0.1324(2) 0.69716(17) 0.34845(11) 0.0539(6) Uani 1 1 d . . .
F5 F 0.16165(12) 0.58437(14) 0.22474(6) 0.0699(4) Uani 1 1 d . . .
F6 F 0.16226(17) 0.68096(13) 0.39950(7) 0.0873(6) Uani 1 1 d . . .
C51 C 0.67116(14) 0.48160(14) 0.29824(8) 0.0309(4) Uani 1 1 d . . .
C52 C 0.72711(15) 0.55448(14) 0.32878(9) 0.0369(4) Uani 1 1 d . . .
C53 C 0.81318(17) 0.60404(17) 0.31432(11) 0.0506(6) Uani 1 1 d . . .
H53 H 0.8490 0.6518 0.3363 0.061 Uiso 1 1 calc R . .
C54 C 0.84421(17) 0.58075(19) 0.26659(12) 0.0566(7) Uani 1 1 d . . .
H54 H 0.9014 0.6139 0.2560 0.068 Uiso 1 1 calc R . .
C55 C 0.79215(18) 0.50884(19) 0.23395(11) 0.0513(6) Uani 1 1 d . . .
H55 H 0.8134 0.4933 0.2016 0.062 Uiso 1 1 calc R . .
C56 C 0.70776(16) 0.46089(16) 0.25086(9) 0.0402(5) Uani 1 1 d . . .
F7 F 0.69494(11) 0.57812(10) 0.37563(5) 0.0550(3) Uani 1 1 d . . .
F8 F 0.65809(12) 0.38858(11) 0.21935(6) 0.0618(4) Uani 1 1 d . . .
N5 N 0.32002(13) 0.28059(12) 0.28512(7) 0.0356(4) Uani 1 1 d D . .
O1 O 0.26109(17) 0.31658(16) 0.25100(7) 0.0650(6) Uani 0.90 1 d P A 1
O1A O 0.3633(17) 0.2510(19) 0.2501(8) 0.090(7) Uiso 0.10 1 d PD A 2
N6 N 0.40877(12) 0.34853(12) 0.43174(6) 0.0310(3) Uani 1 1 d . . .
C61 C 0.48639(17) 0.31046(16) 0.46234(8) 0.0392(5) Uani 1 1 d . A .
H61 H 0.5343 0.2646 0.4513 0.047 Uiso 1 1 calc R . .
N7 N 0.48836(15) 0.34558(14) 0.51141(7) 0.0443(4) Uani 1 1 d . . .
C62 C 0.4069(2) 0.4106(2) 0.51222(9) 0.0536(6) Uani 1 1 d . A .
H62 H 0.3883 0.4472 0.5408 0.064 Uiso 1 1 calc R . .
C63 C 0.35824(18) 0.41169(17) 0.46315(9) 0.0448(5) Uani 1 1 d . A .
H63 H 0.2994 0.4496 0.4525 0.054 Uiso 1 1 calc R . .
C64 C 0.5614(2) 0.3176(2) 0.55598(10) 0.0718(8) Uani 1 1 d . A .
H64A H 0.6196 0.2840 0.5438 0.108 Uiso 1 1 calc R . .
H64B H 0.5291 0.2714 0.5784 0.108 Uiso 1 1 calc R . .
H64C H 0.5833 0.3792 0.5749 0.108 Uiso 1 1 calc R . .
C71 C -0.2100(3) 0.3865(3) 0.46174(17) 0.0991(12) Uani 1 1 d . . .
H71A H -0.2685 0.4026 0.4375 0.149 Uiso 1 1 calc R . .
H71B H -0.2314 0.3766 0.4958 0.149 Uiso 1 1 calc R . .
H71C H -0.1782 0.3242 0.4509 0.149 Uiso 1 1 calc R . .
C72 C -0.1342(3) 0.4750(3) 0.46324(14) 0.0827(10) Uani 1 1 d . . .
H72A H -0.1147 0.4858 0.4284 0.099 Uiso 1 1 calc R . .
H72B H -0.1675 0.5378 0.4735 0.099 Uiso 1 1 calc R . .
C73 C -0.0398(3) 0.4577(3) 0.49965(13) 0.0785(9) Uani 1 1 d . . .
H73A H -0.0087 0.3929 0.4904 0.094 Uiso 1 1 calc R . .
H73B H -0.0595 0.4498 0.5346 0.094 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'
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'
Fe Fe 0.3463 0.8444 '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_3
N5 Fe1 N3 88.91(7) .
N5 Fe1 N4 89.23(7) .
N3 Fe1 N4 90.28(6) .
N5 Fe1 N1 95.04(7) .
N3 Fe1 N1 176.04(6) .
N4 Fe1 N1 89.74(6) .
N5 Fe1 N2 95.20(7) .
N3 Fe1 N2 89.98(6) .
N4 Fe1 N2 175.57(6) .
N1 Fe1 N2 89.71(6) .
N5 Fe1 N6 176.39(7) .
N3 Fe1 N6 87.77(6) .
N4 Fe1 N6 89.37(6) .
N1 Fe1 N6 88.27(6) .
N2 Fe1 N6 86.21(6) .
C1 N1 C4 105.43(14) .
C1 N1 Fe1 127.23(11) .
C4 N1 Fe1 127.34(12) .
C9 N2 C6 106.06(14) .
C9 N2 Fe1 126.92(11) .
C6 N2 Fe1 127.02(12) .
C14 N3 C11 105.80(14) .
C14 N3 Fe1 126.77(12) .
C11 N3 Fe1 127.14(11) .
C19 N4 C68 105.79(14) .
C19 N4 Fe1 127.25(11) .
C68 N4 Fe1 126.48(12) .
N1 C1 C20 125.57(16) .
N1 C1 C2 110.18(15) .
C20 C1 C2 124.24(17) .
C3 C2 C1 107.15(17) .
C2 C3 C4 107.10(16) .
N1 C4 C5 125.42(16) .
N1 C4 C3 110.14(16) .
C5 C4 C3 124.40(16) .
C6 C5 C4 124.91(16) .
C6 C5 C21 117.65(16) .
C4 C5 C21 117.27(16) .
N2 C6 C5 125.53(16) .
N2 C6 C7 109.69(16) .
C5 C6 C7 124.72(16) .
C8 C7 C6 107.34(16) .
C7 C8 C9 107.18(17) .
N2 C9 C10 125.52(15) .
N2 C9 C8 109.72(15) .
C10 C9 C8 124.77(17) .
C9 C10 C11 124.72(17) .
C9 C10 C31 118.38(16) .
C11 C10 C31 116.89(16) .
N3 C11 C10 125.62(16) .
N3 C11 C12 109.75(15) .
C10 C11 C12 124.62(17) .
C13 C12 C11 107.19(17) .
C12 C13 C14 107.28(16) .
N3 C14 C15 125.17(16) .
N3 C14 C13 109.95(15) .
C15 C14 C13 124.88(16) .
C68 C15 C14 125.02(16) .
C68 C15 C41 117.39(16) .
C14 C15 C41 117.56(16) .
N4 C68 C15 125.40(16) .
N4 C68 C17 109.82(16) .
C15 C68 C17 124.79(16) .
C18 C17 C68 107.23(16) .
C17 C18 C19 107.21(17) .
N4 C19 C20 125.72(15) .
N4 C19 C18 109.94(16) .
C20 C19 C18 124.30(17) .
C19 C20 C1 124.36(17) .
C19 C20 C51 118.06(15) .
C1 C20 C51 117.58(16) .
C26 C21 C22 115.01(17) .
C26 C21 C5 124.15(18) .
C22 C21 C5 120.82(17) .
F1 C22 C23 118.97(19) .
F1 C22 C21 116.80(17) .
C23 C22 C21 124.2(2) .
C22 C23 C24 118.0(2) .
C25 C24 C23 120.70(19) .
C24 C25 C26 118.7(2) .
F2 C26 C21 117.89(17) .
F2 C26 C25 118.7(2) .
C21 C26 C25 123.4(2) .
C32 C31 C36 114.89(19) .
C32 C31 C10 123.28(19) .
C36 C31 C10 121.78(19) .
F3 C32 C33 118.8(2) .
F3 C32 C31 117.20(18) .
C33 C32 C31 124.0(3) .
C34 C33 C32 118.0(3) .
C33 C34 C35 121.3(2) .
C34 C35 C36 118.3(3) .
F4 C36 C35 118.6(2) .
F4 C36 C31 118.0(2) .
C35 C36 C31 123.4(3) .
C46 C41 C42 114.99(19) .
C46 C41 C15 123.58(19) .
C42 C41 C15 121.4(2) .
F5 C42 C43 118.7(2) .
F5 C42 C41 117.49(19) .
C43 C42 C41 123.8(3) .
C44 C43 C42 118.5(3) .
C43 C44 C45 120.7(2) .
C44 C45 C46 118.7(3) .
F6 C46 C41 118.11(19) .
F6 C46 C45 118.6(3) .
C41 C46 C45 123.3(3) .
C52 C51 C56 114.82(18) .
C52 C51 C20 122.46(18) .
C56 C51 C20 122.71(17) .
F7 C52 C53 118.48(19) .
F7 C52 C51 117.57(17) .
C53 C52 C51 124.0(2) .
C54 C53 C52 118.0(2) .
C53 C54 C55 121.3(2) .
C56 C55 C54 118.0(2) .
F8 C56 C55 118.0(2) .
F8 C56 C51 118.11(18) .
C55 C56 C51 123.9(2) .
O1A N5 O1 83.6(12) .
O1A N5 Fe1 131.8(12) .
O1 N5 Fe1 138.01(16) .
C61 N6 C63 105.02(17) .
C61 N6 Fe1 127.10(14) .
C63 N6 Fe1 127.66(13) .
N6 C61 N7 112.14(19) .
C61 N7 C62 106.59(18) .
C61 N7 C64 127.2(2) .
C62 N7 C64 126.2(2) .
C63 C62 N7 106.6(2) .
C62 C63 N6 109.7(2) .
C73 C72 C71 113.8(3) .
C72 C73 C73 115.3(4) 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 1.7515(17) .
Fe1 N3 2.0016(15) .
Fe1 N4 2.0094(14) .
Fe1 N1 2.0141(15) .
Fe1 N2 2.0234(14) .
Fe1 N6 2.1877(16) .
N1 C1 1.375(2) .
N1 C4 1.380(2) .
N2 C9 1.376(2) .
N2 C6 1.378(2) .
N3 C14 1.378(2) .
N3 C11 1.380(2) .
N4 C19 1.375(2) .
N4 C68 1.380(2) .
C1 C20 1.394(3) .
C1 C2 1.442(3) .
C2 C3 1.343(3) .
C3 C4 1.441(3) .
C4 C5 1.391(3) .
C5 C6 1.390(3) .
C5 C21 1.503(2) .
C6 C7 1.445(3) .
C7 C8 1.342(3) .
C8 C9 1.447(2) .
C9 C10 1.387(2) .
C10 C11 1.394(2) .
C10 C31 1.504(3) .
C11 C12 1.442(2) .
C12 C13 1.346(3) .
C13 C14 1.438(3) .
C14 C15 1.396(3) .
C15 C68 1.387(3) .
C15 C41 1.505(2) .
C68 C17 1.447(2) .
C17 C18 1.340(3) .
C18 C19 1.448(2) .
C19 C20 1.392(3) .
C20 C51 1.495(3) .
C21 C26 1.380(3) .
C21 C22 1.383(3) .
C22 F1 1.359(2) .
C22 C23 1.375(3) .
C23 C24 1.379(3) .
C24 C25 1.376(3) .
C25 C26 1.380(3) .
C26 F2 1.347(2) .
C31 C32 1.387(3) .
C31 C36 1.387(3) .
C32 F3 1.358(3) .
C32 C33 1.379(3) .
C33 C34 1.371(5) .
C34 C35 1.376(5) .
C35 C36 1.381(4) .
C36 F4 1.352(3) .
C41 C46 1.382(3) .
C41 C42 1.383(3) .
C42 F5 1.349(3) .
C42 C43 1.383(3) .
C43 C44 1.370(5) .
C44 C45 1.372(5) .
C45 C46 1.389(3) .
C46 F6 1.350(3) .
C51 C52 1.385(3) .
C51 C56 1.386(3) .
C52 F7 1.357(2) .
C52 C53 1.383(3) .
C53 C54 1.371(4) .
C54 C55 1.383(4) .
C55 C56 1.379(3) .
C56 F8 1.357(2) .
N5 O1A 1.179(16) .
N5 O1 1.202(2) .
N6 C61 1.316(3) .
N6 C63 1.369(3) .
C61 N7 1.342(3) .
N7 C62 1.360(3) .
N7 C64 1.462(3) .
C62 C63 1.357(3) .
C71 C72 1.511(5) .
C72 C73 1.491(4) .
C73 C73 1.508(7) 3_566
