#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307574.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_4307574
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 Cl2 Fe N12 O9'
_chemical_formula_weight         909.53
_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                 117.2550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5989(4)
_cell_length_b                   15.0090(3)
_cell_length_c                   17.5184(4)
_cell_measurement_reflns_used    32973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     4113.60(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58158
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0833P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                4390
_reflns_number_total             9429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062062hsi20061026_105250_09.cif
_cod_data_source_block           5a
_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               4307574
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 0.26984(3) -0.00568(3) 0.22914(3) 0.03765(16) Uani 1 1 d . . .
Cl1 Cl 0.47966(6) 0.28377(6) 0.27687(6) 0.0614(3) Uani 1 1 d . . .
Cl2 Cl -0.09245(9) 0.20253(10) 0.26192(10) 0.0976(4) Uani 1 1 d . . .
N1 N 0.15290(17) -0.01200(18) 0.22021(17) 0.0445(7) Uani 1 1 d . . .
N2 N 0.21210(15) 0.06667(17) 0.13000(15) 0.0406(6) Uani 1 1 d . . .
N3 N 0.36318(15) 0.02541(16) 0.20225(15) 0.0384(6) Uani 1 1 d . . .
N4 N 0.44556(16) 0.00951(17) 0.23371(16) 0.0398(6) Uani 1 1 d . . .
N5 N 0.46965(16) 0.05191(18) 0.18293(16) 0.0421(7) Uani 1 1 d . . .
N7 N 0.30407(15) 0.08982(18) 0.31897(16) 0.0436(7) Uani 1 1 d . . .
N8 N 0.32718(14) -0.07875(17) 0.32803(14) 0.0375(6) Uani 1 1 d . . .
N9 N 0.25982(14) -0.12566(17) 0.17703(15) 0.0376(6) Uani 1 1 d . . .
N10 N 0.22913(16) -0.1616(2) 0.09984(16) 0.0468(7) Uani 1 1 d . . .
N11 N 0.25032(17) -0.2465(2) 0.11396(17) 0.0510(7) Uani 1 1 d . . .
N12 N 0.29342(17) -0.26934(19) 0.19649(17) 0.0509(7) Uani 1 1 d . . .
N6 N 0.40752(16) 0.09621(18) 0.11853(16) 0.0451(7) Uani 1 1 d . . .
C1 C 0.1225(2) -0.0537(3) 0.2667(2) 0.0601(10) Uani 1 1 d . . .
H1 H 0.1600 -0.0876 0.3132 0.072 Uiso 1 1 calc R . .
C2 C 0.0369(2) -0.0498(3) 0.2497(3) 0.0738(12) Uani 1 1 d . . .
H2 H 0.0189 -0.0805 0.2846 0.089 Uiso 1 1 calc R . .
C3 C -0.0198(2) -0.0014(3) 0.1826(3) 0.0708(12) Uani 1 1 d . . .
H3 H -0.0769 0.0017 0.1710 0.085 Uiso 1 1 calc R . .
C4 C 0.0090(2) 0.0440(3) 0.1308(2) 0.0557(9) Uani 1 1 d . . .
C5 C -0.0434(2) 0.0964(3) 0.0566(2) 0.0702(12) Uani 1 1 d . . .
H5 H -0.1012 0.1028 0.0411 0.084 Uiso 1 1 calc R . .
C6 C -0.0117(2) 0.1364(3) 0.0089(2) 0.0720(12) Uani 1 1 d . . .
H6 H -0.0482 0.1691 -0.0391 0.086 Uiso 1 1 calc R . .
C7 C 0.0772(2) 0.1300(3) 0.0299(2) 0.0554(10) Uani 1 1 d . . .
C8 C 0.1186(2) 0.1691(3) -0.0137(2) 0.0629(11) Uani 1 1 d . . .
H8 H 0.0875 0.2038 -0.0621 0.075 Uiso 1 1 calc R . .
C9 C 0.2051(2) 0.1565(2) 0.0144(2) 0.0594(10) Uani 1 1 d . . .
H9 H 0.2325 0.1821 -0.0147 0.071 Uiso 1 1 calc R . .
C10 C 0.25097(19) 0.1041(2) 0.08800(19) 0.0435(8) Uani 1 1 d . . .
C11 C 0.12747(19) 0.0798(2) 0.10256(19) 0.0460(8) Uani 1 1 d . . .
C12 C 0.09468(19) 0.0364(2) 0.1523(2) 0.0443(8) Uani 1 1 d . . .
C13 C 0.34172(19) 0.0787(2) 0.13299(18) 0.0401(8) Uani 1 1 d . . .
C14 C 0.55972(19) 0.0548(3) 0.2022(2) 0.0510(9) Uani 1 1 d . . .
H14A H 0.5921 0.0166 0.2511 0.061 Uiso 1 1 calc R . .
H14B H 0.5807 0.1152 0.2183 0.061 Uiso 1 1 calc R . .
C15 C 0.5758(2) 0.0261(2) 0.1288(2) 0.0521(9) Uani 1 1 d . . .
H15A H 0.5532 0.0703 0.0834 0.063 Uiso 1 1 calc R . .
H15B H 0.5471 -0.0300 0.1058 0.063 Uiso 1 1 calc R . .
C16 C 0.6719(2) 0.0153(3) 0.1603(2) 0.0633(11) Uani 1 1 d . . .
H16A H 0.7000 0.0699 0.1892 0.076 Uiso 1 1 calc R . .
H16B H 0.6923 -0.0320 0.2027 0.076 Uiso 1 1 calc R . .
C17 C 0.6996(3) -0.0055(3) 0.0917(3) 0.0739(12) Uani 1 1 d . . .
H17A H 0.7579 -0.0273 0.1194 0.089 Uiso 1 1 calc R . .
H17B H 0.6636 -0.0528 0.0553 0.089 Uiso 1 1 calc R . .
C18 C 0.6948(3) 0.0714(3) 0.0374(3) 0.0927(14) Uani 1 1 d . . .
H18A H 0.7131 0.0536 -0.0043 0.139 Uiso 1 1 calc R . .
H18B H 0.7314 0.1181 0.0726 0.139 Uiso 1 1 calc R . .
H18C H 0.6370 0.0927 0.0084 0.139 Uiso 1 1 calc R . .
C19 C 0.2958(2) 0.1778(2) 0.3138(2) 0.0563(9) Uani 1 1 d . . .
H19 H 0.2688 0.2040 0.2597 0.068 Uiso 1 1 calc R . .
C20 C 0.3257(3) 0.2326(3) 0.3857(3) 0.0693(11) Uani 1 1 d . . .
H20 H 0.3172 0.2939 0.3788 0.083 Uiso 1 1 calc R . .
C21 C 0.3674(2) 0.1975(3) 0.4664(3) 0.0664(11) Uani 1 1 d . . .
H21 H 0.3882 0.2346 0.5143 0.080 Uiso 1 1 calc R . .
C22 C 0.3783(2) 0.1047(3) 0.4764(2) 0.0544(9) Uani 1 1 d . . .
C23 C 0.4216(2) 0.0571(3) 0.5566(2) 0.0589(10) Uani 1 1 d . . .
H23 H 0.4426 0.0888 0.6079 0.071 Uiso 1 1 calc R . .
C24 C 0.4324(2) -0.0312(3) 0.5593(2) 0.0570(10) Uani 1 1 d . . .
H24 H 0.4608 -0.0592 0.6124 0.068 Uiso 1 1 calc R . .
C25 C 0.40145(19) -0.0844(2) 0.48274(19) 0.0457(9) Uani 1 1 d . . .
C26 C 0.4108(2) -0.1768(3) 0.4772(2) 0.0557(10) Uani 1 1 d . . .
H26 H 0.4384 -0.2104 0.5271 0.067 Uiso 1 1 calc R . .
C27 C 0.3795(2) -0.2177(2) 0.3985(2) 0.0523(9) Uani 1 1 d . . .
H27 H 0.3859 -0.2788 0.3947 0.063 Uiso 1 1 calc R . .
C28 C 0.33795(19) -0.1663(2) 0.32442(19) 0.0420(8) Uani 1 1 d . . .
C29 C 0.35862(18) -0.0384(2) 0.40503(18) 0.0398(8) Uani 1 1 d . . .
C30 C 0.34619(18) 0.0552(2) 0.40017(19) 0.0421(8) Uani 1 1 d . . .
C31 C 0.29843(19) -0.1922(2) 0.23462(19) 0.0404(8) Uani 1 1 d . . .
C32 C 0.2287(3) -0.3108(3) 0.0439(3) 0.0849(14) Uani 1 1 d . . .
H32A H 0.2807 -0.3309 0.0431 0.102 Uiso 1 1 calc R . .
H32B H 0.1934 -0.2819 -0.0105 0.102 Uiso 1 1 calc R . .
C33 C 0.1809(6) -0.3913(7) 0.0545(6) 0.244(6) Uani 1 1 d . . .
H33A H 0.2091 -0.4081 0.1146 0.293 Uiso 1 1 calc R . .
H33B H 0.1238 -0.3717 0.0416 0.293 Uiso 1 1 calc R . .
C34 C 0.1733(8) -0.4639(9) 0.0088(9) 0.295(7) Uani 1 1 d . . .
H34A H 0.2285 -0.4733 0.0104 0.354 Uiso 1 1 calc R . .
H34B H 0.1338 -0.4491 -0.0501 0.354 Uiso 1 1 calc R . .
C35 C 0.147(2) -0.5468(16) 0.0253(16) 0.50(2) Uani 1 1 d . . .
H35A H 0.0865 -0.5462 -0.0131 0.602 Uiso 1 1 calc R . .
H35B H 0.1712 -0.5875 -0.0012 0.602 Uiso 1 1 calc R . .
C36 C 0.1513(16) -0.5924(13) 0.0879(14) 0.492(16) Uani 1 1 d . . .
H36A H 0.1209 -0.6474 0.0669 0.738 Uiso 1 1 calc R . .
H36B H 0.1259 -0.5595 0.1174 0.738 Uiso 1 1 calc R . .
H36C H 0.2100 -0.6050 0.1268 0.738 Uiso 1 1 calc R . .
O1 O 0.50612(19) 0.2833(2) 0.21104(18) 0.0854(9) Uani 1 1 d . . .
O2 O 0.5444(3) 0.3251(2) 0.3500(2) 0.1488(17) Uani 1 1 d . . .
O3 O 0.4042(2) 0.3316(3) 0.2476(3) 0.1438(16) Uani 1 1 d . . .
O4 O 0.46898(18) 0.19488(17) 0.29910(16) 0.0782(8) Uani 1 1 d . . .
O5 O -0.1380(5) 0.2341(4) 0.1801(3) 0.263(4) Uani 1 1 d . . .
O6 O -0.1184(3) 0.1147(3) 0.2638(3) 0.1538(16) Uani 1 1 d . . .
O7 O -0.0068(3) 0.2063(4) 0.2842(5) 0.224(3) Uani 1 1 d . . .
O8 O -0.1036(2) 0.2582(3) 0.3208(2) 0.1256(13) Uani 1 1 d . . .
O9 O 0.1086(10) 0.2769(12) 0.2384(15) 0.619(12) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N2 Fe1 N8 179.63(12) . . ?
N2 Fe1 N3 78.50(11) . . ?
N8 Fe1 N3 101.69(10) . . ?
N2 Fe1 N9 101.53(10) . . ?
N8 Fe1 N9 78.16(10) . . ?
N3 Fe1 N9 90.76(10) . . ?
N2 Fe1 N1 81.65(11) . . ?
N8 Fe1 N1 98.16(11) . . ?
N3 Fe1 N1 160.15(11) . . ?
N9 Fe1 N1 92.84(10) . . ?
N2 Fe1 N7 98.71(11) . . ?
N8 Fe1 N7 81.61(11) . . ?
N3 Fe1 N7 91.99(10) . . ?
N9 Fe1 N7 159.72(10) . . ?
N1 Fe1 N7 91.37(10) . . ?
O3 Cl1 O2 110.3(3) . . ?
O3 Cl1 O4 111.2(2) . . ?
O2 Cl1 O4 108.44(19) . . ?
O3 Cl1 O1 108.4(2) . . ?
O2 Cl1 O1 108.1(2) . . ?
O4 Cl1 O1 110.40(17) . . ?
O5 Cl2 O7 108.9(5) . . ?
O5 Cl2 O6 108.0(3) . . ?
O7 Cl2 O6 111.0(3) . . ?
O5 Cl2 O8 110.5(4) . . ?
O7 Cl2 O8 105.6(3) . . ?
O6 Cl2 O8 112.6(3) . . ?
C1 N1 C12 115.7(3) . . ?
C1 N1 Fe1 132.1(2) . . ?
C12 N1 Fe1 112.2(2) . . ?
C10 N2 C11 120.1(3) . . ?
C10 N2 Fe1 123.3(2) . . ?
C11 N2 Fe1 116.6(2) . . ?
N4 N3 C13 106.5(2) . . ?
N4 N3 Fe1 137.7(2) . . ?
C13 N3 Fe1 115.8(2) . . ?
N5 N4 N3 105.3(2) . . ?
N4 N5 N6 114.9(2) . . ?
N4 N5 C14 120.7(3) . . ?
N6 N5 C14 124.2(3) . . ?
C19 N7 C30 116.0(3) . . ?
C19 N7 Fe1 132.3(2) . . ?
C30 N7 Fe1 111.6(2) . . ?
C28 N8 C29 119.3(3) . . ?
C28 N8 Fe1 123.5(2) . . ?
C29 N8 Fe1 117.2(2) . . ?
N10 N9 C31 106.9(3) . . ?
N10 N9 Fe1 138.5(2) . . ?
C31 N9 Fe1 114.53(19) . . ?
N11 N10 N9 104.8(2) . . ?
N10 N11 N12 115.1(3) . . ?
N10 N11 C32 122.4(3) . . ?
N12 N11 C32 122.5(3) . . ?
C31 N12 N11 101.3(3) . . ?
C13 N6 N5 100.9(2) . . ?
N1 C1 C2 123.5(3) . . ?
C3 C2 C1 120.1(4) . . ?
C2 C3 C4 118.8(4) . . ?
C12 C4 C3 117.1(3) . . ?
C12 C4 C5 117.5(4) . . ?
C3 C4 C5 125.4(3) . . ?
C6 C5 C4 122.1(4) . . ?
C5 C6 C7 121.7(3) . . ?
C11 C7 C8 116.9(3) . . ?
C11 C7 C6 115.6(4) . . ?
C8 C7 C6 127.5(3) . . ?
C9 C8 C7 120.7(3) . . ?
C8 C9 C10 118.6(3) . . ?
N2 C10 C9 121.1(3) . . ?
N2 C10 C13 107.4(3) . . ?
C9 C10 C13 131.5(3) . . ?
N2 C11 C7 122.6(3) . . ?
N2 C11 C12 114.2(3) . . ?
C7 C11 C12 123.2(3) . . ?
N1 C12 C4 124.7(3) . . ?
N1 C12 C11 115.3(3) . . ?
C4 C12 C11 120.0(3) . . ?
N6 C13 N3 112.3(3) . . ?
N6 C13 C10 132.7(3) . . ?
N3 C13 C10 115.0(3) . . ?
N5 C14 C15 113.8(3) . . ?
C14 C15 C16 109.4(3) . . ?
C17 C16 C15 115.9(3) . . ?
C18 C17 C16 113.9(4) . . ?
N7 C19 C20 122.9(3) . . ?
C21 C20 C19 120.7(4) . . ?
C20 C21 C22 119.3(4) . . ?
C30 C22 C21 115.8(3) . . ?
C30 C22 C23 117.9(3) . . ?
C21 C22 C23 126.3(3) . . ?
C24 C23 C22 121.9(3) . . ?
C23 C24 C25 122.1(3) . . ?
C29 C25 C26 116.6(3) . . ?
C29 C25 C24 116.1(3) . . ?
C26 C25 C24 127.3(3) . . ?
C27 C26 C25 120.3(3) . . ?
C26 C27 C28 119.1(3) . . ?
N8 C28 C27 121.7(3) . . ?
N8 C28 C31 107.9(3) . . ?
C27 C28 C31 130.3(3) . . ?
N8 C29 C25 123.0(3) . . ?
N8 C29 C30 113.9(3) . . ?
C25 C29 C30 123.1(3) . . ?
N7 C30 C22 125.3(3) . . ?
N7 C30 C29 115.7(3) . . ?
C22 C30 C29 119.0(3) . . ?
N12 C31 N9 112.0(3) . . ?
N12 C31 C28 132.2(3) . . ?
N9 C31 C28 115.8(3) . . ?
N11 C32 C33 111.4(4) . . ?
C34 C33 C32 119.1(9) . . ?
C33 C34 C35 124.1(18) . . ?
C36 C35 C34 140(3) . . ?
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 N2 1.900(2) . ?
Fe1 N8 1.903(2) . ?
Fe1 N3 1.961(3) . ?
Fe1 N9 1.990(3) . ?
Fe1 N1 1.993(3) . ?
Fe1 N7 2.006(3) . ?
Cl1 O3 1.384(3) . ?
Cl1 O2 1.410(3) . ?
Cl1 O4 1.426(3) . ?
Cl1 O1 1.428(3) . ?
Cl2 O5 1.367(5) . ?
Cl2 O7 1.374(5) . ?
Cl2 O6 1.401(4) . ?
Cl2 O8 1.408(3) . ?
N1 C1 1.320(4) . ?
N1 C12 1.370(4) . ?
N2 C10 1.336(4) . ?
N2 C11 1.354(4) . ?
N3 N4 1.316(3) . ?
N3 C13 1.354(4) . ?
N4 N5 1.312(3) . ?
N5 N6 1.334(3) . ?
N5 C14 1.462(4) . ?
N7 C19 1.327(4) . ?
N7 C30 1.370(4) . ?
N8 C28 1.333(4) . ?
N8 C29 1.345(4) . ?
N9 N10 1.320(3) . ?
N9 C31 1.360(4) . ?
N10 N11 1.318(4) . ?
N11 N12 1.334(3) . ?
N11 C32 1.468(5) . ?
N12 C31 1.319(4) . ?
N6 C13 1.320(4) . ?
C1 C2 1.396(5) . ?
C2 C3 1.354(5) . ?
C3 C4 1.402(5) . ?
C4 C12 1.381(4) . ?
C4 C5 1.435(5) . ?
C5 C6 1.341(5) . ?
C6 C7 1.437(5) . ?
C7 C11 1.394(4) . ?
C7 C8 1.402(5) . ?
C8 C9 1.382(5) . ?
C9 C10 1.406(4) . ?
C10 C13 1.471(4) . ?
C11 C12 1.405(5) . ?
C14 C15 1.501(4) . ?
C15 C16 1.529(5) . ?
C16 C17 1.522(5) . ?
C17 C18 1.474(5) . ?
C19 C20 1.390(5) . ?
C20 C21 1.366(5) . ?
C21 C22 1.405(5) . ?
C22 C30 1.402(4) . ?
C22 C23 1.445(5) . ?
C23 C24 1.337(5) . ?
C24 C25 1.436(5) . ?
C25 C29 1.399(4) . ?
C25 C26 1.406(5) . ?
C26 C27 1.373(5) . ?
C27 C28 1.395(4) . ?
C28 C31 1.452(4) . ?
C29 C30 1.417(5) . ?
C32 C33 1.530(10) . ?
C33 C34 1.322(12) . ?
C34 C35 1.399(16) . ?
C35 C36 1.27(3) . ?
