#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307575.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_4307575
loop_
_publ_author_name
'Wen Zhang'
'Fei Zhao'
'Tao Liu'
'Mei Yuan'
'Zhe-Ming Wang'
'Song Gao'
_publ_section_title
;
Spin Crossover in a Series of Iron(II) Complexes of
2-(2-Alkyl-2H-tetrazol-5-yl)-1,10-phenanthroline: Effects of Alkyl Side
Chain, Solvent, and Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2541
_journal_page_last               2555
_journal_paper_doi               10.1021/ic062062h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C36 H38 B2 F8 Fe N12 O'
_chemical_formula_weight         884.25
_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                 117.6900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7559(6)
_cell_length_b                   14.8845(4)
_cell_length_c                   17.4731(5)
_cell_measurement_reflns_used    17297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     4089.1(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 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 0.76
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'NONIUS 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  0.1819
_diffrn_reflns_av_sigmaI/netI    0.3479
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49319
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.2930
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0680P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                2521
_reflns_number_total             8380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062062hsi20061026_105250_10.cif
_cod_data_source_block           5b
_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 
;
_cod_database_code               4307575
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 0.27066(4) 0.49605(5) 0.22814(4) 0.0464(3) Uani 1 1 d . . .
N1 N 0.3060(2) 0.5925(3) 0.3190(3) 0.0500(12) Uani 1 1 d . . .
N2 N 0.3284(2) 0.4229(3) 0.3282(3) 0.0420(11) Uani 1 1 d . . .
N3 N 0.2602(2) 0.3750(3) 0.1759(3) 0.0457(11) Uani 1 1 d . . .
N4 N 0.2300(2) 0.3389(3) 0.0984(3) 0.0534(12) Uani 1 1 d . . .
N5 N 0.2512(3) 0.2533(4) 0.1129(3) 0.0601(13) Uani 1 1 d . . .
N6 N 0.2946(3) 0.2305(3) 0.1959(3) 0.0564(13) Uani 1 1 d . . .
N7 N 0.1545(2) 0.4908(3) 0.2188(3) 0.0517(11) Uani 1 1 d . . .
N8 N 0.2132(3) 0.5687(3) 0.1288(3) 0.0478(11) Uani 1 1 d . . .
N9 N 0.3626(3) 0.5270(3) 0.2006(3) 0.0457(11) Uani 1 1 d . . .
N10 N 0.4446(3) 0.5096(3) 0.2337(2) 0.0488(11) Uani 1 1 d . . .
N11 N 0.4686(3) 0.5530(3) 0.1822(3) 0.0510(12) Uani 1 1 d . . .
N12 N 0.4069(3) 0.5994(3) 0.1173(3) 0.0544(12) Uani 1 1 d . . .
C1 C 0.2984(3) 0.6816(4) 0.3130(4) 0.0694(18) Uani 1 1 d . . .
H1 H 0.2715 0.7077 0.2584 0.083 Uiso 1 1 calc R . .
C2 C 0.3293(4) 0.7371(4) 0.3856(5) 0.082(2) Uani 1 1 d . . .
H2 H 0.3231 0.7991 0.3792 0.098 Uiso 1 1 calc R . .
C3 C 0.3689(4) 0.6997(5) 0.4664(4) 0.0750(19) Uani 1 1 d . . .
H3 H 0.3883 0.7368 0.5147 0.090 Uiso 1 1 calc R . .
C4 C 0.3809(3) 0.6060(4) 0.4779(4) 0.0594(16) Uani 1 1 d . . .
C5 C 0.4232(3) 0.5591(5) 0.5581(4) 0.0687(18) Uani 1 1 d . . .
H5 H 0.4441 0.5911 0.6096 0.082 Uiso 1 1 calc R . .
C6 C 0.4333(3) 0.4702(5) 0.5604(4) 0.0660(18) Uani 1 1 d . . .
H6 H 0.4615 0.4417 0.6137 0.079 Uiso 1 1 calc R . .
C7 C 0.4021(3) 0.4175(4) 0.4834(4) 0.0526(15) Uani 1 1 d . . .
C8 C 0.4110(3) 0.3244(4) 0.4773(4) 0.0660(17) Uani 1 1 d . . .
H8 H 0.4386 0.2903 0.5274 0.079 Uiso 1 1 calc R . .
C9 C 0.3794(3) 0.2831(4) 0.3984(4) 0.0614(16) Uani 1 1 d . . .
H9 H 0.3854 0.2215 0.3946 0.074 Uiso 1 1 calc R . .
C10 C 0.3381(3) 0.3348(4) 0.3237(3) 0.0475(15) Uani 1 1 d . . .
C11 C 0.3592(3) 0.4627(4) 0.4053(4) 0.0450(14) Uani 1 1 d . . .
C12 C 0.3480(3) 0.5561(4) 0.4010(4) 0.0482(14) Uani 1 1 d . . .
C13 C 0.2992(3) 0.3079(4) 0.2338(4) 0.0442(14) Uani 1 1 d . . .
C14 C 0.2299(4) 0.1886(5) 0.0419(4) 0.101(2) Uani 1 1 d . . .
H14A H 0.2816 0.1663 0.0429 0.121 Uiso 1 1 calc R . .
H14B H 0.1964 0.2182 -0.0131 0.121 Uiso 1 1 calc R . .
C15 C 0.1780(10) 0.1081(10) 0.0521(10) 0.271(9) Uani 1 1 d . . .
H15A H 0.2020 0.0953 0.1134 0.326 Uiso 1 1 calc R . .
H15B H 0.1205 0.1294 0.0334 0.326 Uiso 1 1 calc R . .
C16 C 0.1726(12) 0.0364(18) 0.0155(13) 0.380(12) Uani 1 1 d . . .
H16A H 0.2304 0.0255 0.0257 0.456 Uiso 1 1 calc R . .
H16B H 0.1412 0.0519 -0.0453 0.456 Uiso 1 1 calc R . .
C17 C 0.142(3) -0.051(2) 0.019(3) 0.66(4) Uani 1 1 d . . .
H17A H 0.0817 -0.0515 -0.0210 0.797 Uiso 1 1 calc R . .
H17B H 0.1686 -0.0922 -0.0044 0.797 Uiso 1 1 calc R . .
C18 C 0.151(2) -0.0908(17) 0.0964(18) 0.55(2) Uani 1 1 d . . .
H18A H 0.1288 -0.1509 0.0849 0.828 Uiso 1 1 calc R . .
H18B H 0.1199 -0.0560 0.1187 0.828 Uiso 1 1 calc R . .
H18C H 0.2099 -0.0923 0.1382 0.828 Uiso 1 1 calc R . .
C19 C 0.1249(4) 0.4474(4) 0.2652(4) 0.0712(18) Uani 1 1 d . . .
H19 H 0.1618 0.4116 0.3108 0.085 Uiso 1 1 calc R . .
C20 C 0.0400(4) 0.4536(5) 0.2480(4) 0.088(2) Uani 1 1 d . . .
H20 H 0.0222 0.4230 0.2831 0.105 Uiso 1 1 calc R . .
C21 C -0.0163(4) 0.5026(5) 0.1819(5) 0.0838(19) Uani 1 1 d . . .
H21 H -0.0727 0.5067 0.1708 0.101 Uiso 1 1 calc R . .
C22 C 0.0120(4) 0.5474(4) 0.1303(4) 0.0684(18) Uani 1 1 d . . .
C23 C -0.0400(4) 0.6004(5) 0.0552(5) 0.086(2) Uani 1 1 d . . .
H23 H -0.0973 0.6073 0.0400 0.103 Uiso 1 1 calc R . .
C24 C -0.0097(4) 0.6406(5) 0.0058(4) 0.084(2) Uani 1 1 d . . .
H24 H -0.0462 0.6729 -0.0430 0.101 Uiso 1 1 calc R . .
C25 C 0.0785(4) 0.6335(4) 0.0286(4) 0.0676(17) Uani 1 1 d . . .
C26 C 0.1189(4) 0.6717(4) -0.0165(4) 0.079(2) Uani 1 1 d . . .
H26 H 0.0872 0.7054 -0.0660 0.094 Uiso 1 1 calc R . .
C27 C 0.2052(4) 0.6595(4) 0.0119(3) 0.0683(17) Uani 1 1 d . . .
H27 H 0.2322 0.6856 -0.0172 0.082 Uiso 1 1 calc R . .
C28 C 0.2510(3) 0.6065(4) 0.0862(3) 0.0517(15) Uani 1 1 d . . .
C29 C 0.1292(4) 0.5820(4) 0.1013(4) 0.0549(16) Uani 1 1 d . . .
C30 C 0.0967(4) 0.5388(4) 0.1510(4) 0.0513(15) Uani 1 1 d . . .
C31 C 0.3409(4) 0.5810(3) 0.1311(3) 0.0473(14) Uani 1 1 d . . .
C32 C 0.5576(3) 0.5553(4) 0.2015(3) 0.0588(16) Uani 1 1 d . . .
H32A H 0.5897 0.5158 0.2501 0.071 Uiso 1 1 calc R . .
H32B H 0.5791 0.6158 0.2188 0.071 Uiso 1 1 calc R . .
C33 C 0.5729(3) 0.5273(4) 0.1268(3) 0.0642(17) Uani 1 1 d . . .
H33A H 0.5497 0.5722 0.0814 0.077 Uiso 1 1 calc R . .
H33B H 0.5446 0.4706 0.1034 0.077 Uiso 1 1 calc R . .
C34 C 0.6680(3) 0.5175(4) 0.1583(4) 0.0761(18) Uani 1 1 d . . .
H34A H 0.6954 0.5728 0.1873 0.091 Uiso 1 1 calc R . .
H34B H 0.6889 0.4699 0.2011 0.091 Uiso 1 1 calc R . .
C35 C 0.6961(5) 0.4971(5) 0.0905(4) 0.103(2) Uani 1 1 d . . .
H35A H 0.7537 0.4738 0.1192 0.124 Uiso 1 1 calc R . .
H35B H 0.6599 0.4502 0.0529 0.124 Uiso 1 1 calc R . .
C36 C 0.6940(5) 0.5719(5) 0.0386(5) 0.146(3) Uani 1 1 d . . .
H36A H 0.7113 0.5529 -0.0033 0.219 Uiso 1 1 calc R . .
H36B H 0.7320 0.6176 0.0748 0.219 Uiso 1 1 calc R . .
H36C H 0.6372 0.5955 0.0095 0.219 Uiso 1 1 calc R . .
B1 B 0.5175(6) 0.2830(7) 0.2210(6) 0.088(3) Uani 1 1 d . . .
B2 B 0.0963(8) 0.2066(8) 0.2489(15) 0.189(9) Uani 1 1 d . . .
F1 F 0.5899(4) 0.3265(4) 0.2510(4) 0.200(3) Uani 1 1 d . . .
F2 F 0.4929(2) 0.2844(3) 0.2849(3) 0.1154(14) Uani 1 1 d . . .
F3 F 0.4593(4) 0.3242(3) 0.1516(3) 0.208(3) Uani 1 1 d . . .
F4 F 0.5269(2) 0.1973(2) 0.2002(2) 0.1066(13) Uani 1 1 d . . .
F5 F 0.1097(3) 0.2575(4) 0.1867(3) 0.167(2) Uani 1 1 d . . .
F6 F 0.1489(7) 0.2413(5) 0.3173(4) 0.295(5) Uani 1 1 d . . .
F7 F 0.0199(5) 0.2149(5) 0.2207(6) 0.289(4) Uani 1 1 d . . .
F8 F 0.1182(3) 0.1219(4) 0.2421(4) 0.178(2) Uani 1 1 d . . .
O1 O 0.8916(8) 0.2567(15) 0.2426(16) 0.646(16) 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
N8 Fe1 N2 179.9(2) . . ?
N8 Fe1 N9 78.2(2) . . ?
N2 Fe1 N9 101.86(17) . . ?
N8 Fe1 N3 101.63(18) . . ?
N2 Fe1 N3 78.4(2) . . ?
N9 Fe1 N3 90.64(16) . . ?
N8 Fe1 N7 81.4(2) . . ?
N2 Fe1 N7 98.48(18) . . ?
N9 Fe1 N7 159.66(19) . . ?
N3 Fe1 N7 93.09(16) . . ?
N8 Fe1 N1 98.82(18) . . ?
N2 Fe1 N1 81.15(19) . . ?
N9 Fe1 N1 92.11(16) . . ?
N3 Fe1 N1 159.49(19) . . ?
N7 Fe1 N1 91.36(16) . . ?
C1 N1 C12 117.3(5) . . ?
C1 N1 Fe1 131.6(4) . . ?
C12 N1 Fe1 111.0(4) . . ?
C10 N2 C11 119.6(5) . . ?
C10 N2 Fe1 122.6(4) . . ?
C11 N2 Fe1 117.8(4) . . ?
N4 N3 C13 106.7(4) . . ?
N4 N3 Fe1 138.4(4) . . ?
C13 N3 Fe1 114.7(4) . . ?
N3 N4 N5 104.7(4) . . ?
N4 N5 N6 115.1(4) . . ?
N4 N5 C14 122.0(5) . . ?
N6 N5 C14 122.9(5) . . ?
C13 N6 N5 101.2(4) . . ?
C19 N7 C30 116.0(5) . . ?
C19 N7 Fe1 131.3(4) . . ?
C30 N7 Fe1 112.6(4) . . ?
C28 N8 C29 119.8(5) . . ?
C28 N8 Fe1 123.7(4) . . ?
C29 N8 Fe1 116.5(4) . . ?
N10 N9 C31 107.7(4) . . ?
N10 N9 Fe1 136.3(4) . . ?
C31 N9 Fe1 116.0(4) . . ?
N9 N10 N11 104.1(4) . . ?
N10 N11 N12 115.4(4) . . ?
N10 N11 C32 120.6(5) . . ?
N12 N11 C32 123.7(5) . . ?
C31 N12 N11 100.5(4) . . ?
N1 C1 C2 122.3(6) . . ?
C3 C2 C1 119.5(6) . . ?
C2 C3 C4 121.4(6) . . ?
C12 C4 C3 114.7(6) . . ?
C12 C4 C5 118.5(6) . . ?
C3 C4 C5 126.8(6) . . ?
C6 C5 C4 121.2(6) . . ?
C5 C6 C7 121.9(6) . . ?
C11 C7 C8 115.7(6) . . ?
C11 C7 C6 117.1(6) . . ?
C8 C7 C6 127.2(6) . . ?
C9 C8 C7 120.7(5) . . ?
C8 C9 C10 119.1(5) . . ?
N2 C10 C9 121.0(5) . . ?
N2 C10 C13 109.1(5) . . ?
C9 C10 C13 129.9(6) . . ?
N2 C11 C7 123.8(6) . . ?
N2 C11 C12 114.0(5) . . ?
C7 C11 C12 122.1(6) . . ?
N1 C12 C11 116.0(6) . . ?
N1 C12 C4 124.7(6) . . ?
C11 C12 C4 119.2(6) . . ?
N6 C13 N3 112.3(5) . . ?
N6 C13 C10 132.6(5) . . ?
N3 C13 C10 115.1(5) . . ?
N5 C14 C15 109.8(6) . . ?
C16 C15 C14 120.9(16) . . ?
C15 C16 C17 136(3) . . ?
C18 C17 C16 123(4) . . ?
N7 C19 C20 122.2(5) . . ?
C21 C20 C19 121.3(6) . . ?
C20 C21 C22 118.1(6) . . ?
C30 C22 C21 117.7(6) . . ?
C30 C22 C23 116.7(7) . . ?
C21 C22 C23 125.6(7) . . ?
C24 C23 C22 123.2(6) . . ?
C23 C24 C25 120.0(6) . . ?
C29 C25 C26 116.8(6) . . ?
C29 C25 C24 117.0(6) . . ?
C26 C25 C24 126.2(6) . . ?
C27 C26 C25 120.9(6) . . ?
C26 C27 C28 118.1(6) . . ?
N8 C28 C27 121.7(5) . . ?
N8 C28 C31 107.3(5) . . ?
C27 C28 C31 131.0(6) . . ?
N8 C29 C25 122.8(6) . . ?
N8 C29 C30 114.6(5) . . ?
C25 C29 C30 122.6(6) . . ?
N7 C30 C22 124.6(6) . . ?
N7 C30 C29 114.8(5) . . ?
C22 C30 C29 120.5(6) . . ?
N12 C31 N9 112.2(4) . . ?
N12 C31 C28 133.1(5) . . ?
N9 C31 C28 114.7(5) . . ?
N11 C32 C33 113.9(4) . . ?
C32 C33 C34 109.2(4) . . ?
C35 C34 C33 116.8(5) . . ?
C36 C35 C34 114.9(6) . . ?
F1 B1 F3 109.9(9) . . ?
F1 B1 F4 110.6(8) . . ?
F3 B1 F4 109.4(7) . . ?
F1 B1 F2 106.9(7) . . ?
F3 B1 F2 109.2(8) . . ?
F4 B1 F2 110.9(8) . . ?
F7 B2 F6 123(2) . . ?
F7 B2 F8 111.9(10) . . ?
F6 B2 F8 111.0(11) . . ?
F7 B2 F5 100.8(13) . . ?
F6 B2 F5 101.3(11) . . ?
F8 B2 F5 105.8(18) . . ?
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
Fe1 N8 1.891(4) . ?
Fe1 N2 1.905(4) . ?
Fe1 N9 1.958(4) . ?
Fe1 N3 1.988(4) . ?
Fe1 N7 1.994(4) . ?
Fe1 N1 2.013(4) . ?
N1 C1 1.332(6) . ?
N1 C12 1.382(6) . ?
N2 C10 1.329(6) . ?
N2 C11 1.334(6) . ?
N3 N4 1.317(5) . ?
N3 C13 1.361(5) . ?
N4 N5 1.320(5) . ?
N5 N6 1.332(5) . ?
N5 C14 1.474(7) . ?
N6 C13 1.312(6) . ?
N7 C19 1.321(6) . ?
N7 C30 1.356(6) . ?
N8 C28 1.336(6) . ?
N8 C29 1.351(6) . ?
N9 N10 1.320(5) . ?
N9 C31 1.355(5) . ?
N10 N11 1.327(5) . ?
N11 N12 1.345(5) . ?
N11 C32 1.456(6) . ?
N12 C31 1.329(6) . ?
C1 C2 1.396(7) . ?
C2 C3 1.370(7) . ?
C3 C4 1.412(7) . ?
C4 C12 1.403(7) . ?
C4 C5 1.427(7) . ?
C5 C6 1.332(7) . ?
C6 C7 1.429(7) . ?
C7 C11 1.389(6) . ?
C7 C8 1.405(7) . ?
C8 C9 1.369(7) . ?
C9 C10 1.393(6) . ?
C10 C13 1.449(7) . ?
C11 C12 1.402(6) . ?
C14 C15 1.571(15) . ?
C15 C16 1.22(2) . ?
C16 C17 1.43(2) . ?
C17 C18 1.41(4) . ?
C19 C20 1.396(7) . ?
C20 C21 1.340(7) . ?
C21 C22 1.389(8) . ?
C22 C30 1.378(7) . ?
C22 C23 1.439(8) . ?
C23 C24 1.352(8) . ?
C24 C25 1.429(8) . ?
C25 C29 1.396(7) . ?
C25 C26 1.408(7) . ?
C26 C27 1.386(7) . ?
C27 C28 1.410(6) . ?
C28 C31 1.465(7) . ?
C29 C30 1.403(7) . ?
C32 C33 1.509(6) . ?
C33 C34 1.521(6) . ?
C34 C35 1.514(7) . ?
C35 C36 1.424(8) . ?
B1 F1 1.312(9) . ?
B1 F3 1.323(8) . ?
B1 F4 1.356(9) . ?
B1 F2 1.376(10) . ?
B2 F7 1.215(11) . ?
B2 F6 1.237(15) . ?
B2 F8 1.342(12) . ?
B2 F5 1.43(2) . ?
