#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311298.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_4311298
loop_
_publ_author_name
'Yukinari Sunatsuki'
'Hiromi Ohta'
'Masaaki Kojima'
'Yuichi Ikuta'
'Yoshiyuki Goto'
'Naohide Matsumoto'
'Seiichiro Iijima'
'Haruo Akashi'
'Sumio Kaizaki'
'Françoise Dahan'
'Jean-Pierre Tuchagues'
_publ_contact_author_address     Japan
_publ_contact_author_email       kojima@cc.okayama-u.ac.jp
_publ_contact_author_fax         +81-86-251-7842
_publ_contact_author_name        'Masaaki KOJIMA'
_publ_contact_author_phone       +81-86-251-7842
_publ_section_title
;
 Supramolecular Spin-Crossover Iron Complexes Based on
 Imidazole-Imidazolate Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4154
_journal_page_last               4171
_journal_paper_doi               10.1021/ic0498384
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C18 H30 B2 F8 Fe N10 O3 '
_chemical_formula_sum            'C18 H30 B2 F8 Fe N10 O3'
_chemical_formula_weight         663.95
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            6
_cell_length_a                   11.9901(5)
_cell_length_b                   11.990(1)
_cell_length_c                   35.553(2)
_cell_measurement_reflns_used    15845
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.7
_cell_volume                     4426.4(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            10952
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.74
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2272
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ²(Fo) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                1173
_reflns_number_total             2272
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0498384si20040401_112019_02.cif
_cod_data_source_block           '_[Fe(H3L)](BF4)2+3H2O293K'
_cod_original_cell_volume        4426.4(6)
_cod_original_sg_symbol_H-M      'R 3 2 '
_cod_original_formula_sum        'C18 H30 B2 F8 Fe N10 O3 '
_cod_database_code               4311298
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/3,y+2/3,z+2/3
x+2/3,y+1/3,z+1/3
-y,x-y,z
-y+1/3,x-y+2/3,z+2/3
-y+2/3,x-y+1/3,z+1/3
-x+y,-x,z
-x+y+1/3,-x+2/3,z+2/3
-x+y+2/3,-x+1/3,z+1/3
y,x,-z
y+1/3,x+2/3,-z+2/3
y+2/3,x+1/3,-z+1/3
x-y,-y,-z
x-y+1/3,-y+2/3,-z+2/3
x-y+2/3,-y+1/3,-z+1/3
-x,-x+y,-z
-x+1/3,-x+y+2/3,-z+2/3
-x+2/3,-x+y+1/3,-z+1/3
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 0.0000 0.0000 0.31116(4) 0.0599(3) Uani 1.00 1 d . . .
F1 F 0.775(1) 0.372(2) 0.3037(3) 0.208(5) Uiso 0.50 1 d P . .
F2 F 0.114(4) 0.234(2) 0.1402(6) 0.319(9) Uiso 0.50 1 d P . .
F3 F -0.030(2) 0.182(3) 0.1650(7) 0.29(1) Uiso 0.50 1 d P . .
F4 F 0.029(3) 0.290(3) 0.126(1) 0.37(2) Uiso 0.50 1 d P . .
F5 F 0.079(4) 0.413(4) 0.1667 0.38(3) Uiso 0.50 1 d P . .
O1 O 0.3333 0.430(1) 0.1667 0.36(2) Uani 1.00 1 d . . .
O2 O 0.3333 0.6667 0.1667 0.246(8) Uani 1.00 1 d . . .
O3 O 0.6667 0.3333 0.2065(8) 0.38(1) Uani 1.00 1 d . . .
N1 N 0.0000 0.0000 0.3924(2) 0.065(2) Uani 1.00 1 d . . .
N2 N 0.1871(5) 0.0573(5) 0.3372(1) 0.065(2) Uani 1.00 1 d . . .
N3 N 0.1401(6) 0.1492(5) 0.2737(1) 0.068(2) Uani 1.00 1 d . . .
N4 N 0.2761(9) 0.2775(7) 0.2309(2) 0.106(3) Uani 1.00 1 d . . .
C1 C 0.1321(7) 0.044(1) 0.4026(2) 0.088(3) Uani 1.00 1 d . . .
C2 C 0.2001(7) 0.0081(8) 0.3733(2) 0.085(3) Uani 1.00 1 d . . .
C3 C 0.2850(6) 0.138(1) 0.3190(2) 0.080(3) Uani 1.00 1 d . . .
C4 C 0.2640(7) 0.1892(6) 0.2842(2) 0.070(2) Uani 1.00 1 d . . .
C5 C 0.152(1) 0.2050(9) 0.2412(2) 0.091(3) Uani 1.00 1 d . . .
C6 C 0.3479(9) 0.2686(8) 0.2569(2) 0.097(3) Uani 1.00 1 d . . .
B1 B 0.074(3) 0.299(2) 0.1613(9) 0.22(2) Uiso 0.50 1 d P . .
B2 B 0.6667 0.3333 0.3333 0.19(1) Uiso 1.00 1 d . . .
H1 H 0.1774(7) 0.135(1) 0.4056(2) 0.104(4) Uiso 1.00 1 c . . .
H2 H 0.1331(7) 0.004(1) 0.4257(2) 0.104(4) Uiso 1.00 1 c . . .
H3 H 0.1618(7) -0.0829(8) 0.3721(2) 0.110(4) Uiso 1.00 1 c . . .
H4 H 0.2887(7) 0.0453(8) 0.3795(2) 0.110(4) Uiso 1.00 1 c . . .
H5 H 0.3692(6) 0.164(1) 0.3279(2) 0.098(3) Uiso 1.00 1 c . . .
H6 H 0.081(5) 0.190(4) 0.225(1) 0.04(1) Uiso 1.00 1 c . . .
H7 H 0.4394(9) 0.3115(8) 0.2572(2) 0.109(4) Uiso 1.00 1 c . . .
H8 H 0.294(5) 0.300(5) 0.196(1) 0.06(1) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Fe1 . N3 . 75.7(2) yes
F4 . F2 . B1 . 54.6(11) yes
F2 . F4 . B1 . 54.6(11) yes
Fe1 . N2 . C2 . 123.0(5) yes
Fe1 . N2 . C3 . 115.9(4) yes
C2 . N2 . C3 . 121.0(6) yes
Fe1 . N3 . C4 . 112.2(4) yes
Fe1 . N3 . C5 . 143.1(6) yes
C4 . N3 . C5 . 103.9(7) yes
C5 . N4 . C6 . 108.3(8) yes
C5 . N4 . H8 . 114.8(3) no
C6 . N4 . H8 . 131.7(3) no
N1 . C1 . C2 . 111.9(6) yes
N1 . C1 . H1 . 109.8(9) no
C2 . C1 . H1 . 108.8(9) no
N1 . C1 . H2 . 108.6(8) no
C2 . C1 . H2 . 108.1(9) no
H1 . C1 . H2 . 109.5(1) no
N2 . C2 . C1 . 108.2(6) yes
N2 . C2 . H3 . 109.7(9) no
C1 . C2 . H3 . 109.7(9) no
N2 . C2 . H4 . 109.6(9) no
C1 . C2 . H4 . 110.1(9) no
H3 . C2 . H4 . 109.5(1) no
N2 . C3 . C4 . 117.8(6) yes
N2 . C3 . H5 . 120.7(1) no
C4 . C3 . H5 . 121.5(1) no
N3 . C4 . C3 . 118.0(6) yes
N3 . C4 . C6 . 109.9(7) yes
C3 . C4 . C6 . 132.0(8) yes
N3 . C5 . N4 . 112.1(9) yes
N3 . C5 . H6 . 124.1(3) no
N4 . C5 . H6 . 123.5(3) no
N4 . C6 . C4 . 105.8(8) yes
N4 . C6 . H7 . 126.6(1) no
C4 . C6 . H7 . 127.5(1) no
F2 . B1 . F3 . 81.7(21) yes
F2 . B1 . F4 . 70.8(22) yes
F3 . B1 . F4 . 83.2(24) yes
F2 . B1 . F5 . 145.6(26) yes
F3 . B1 . F5 . 127.0(44) yes
F4 . B1 . F5 . 92.2(28) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N2 . 2.195(5) yes
Fe1 . N3 . 2.189(6) yes
F1 . B2 . 1.550(12) yes
F2 . F4 . 1.55(4) yes
F2 . B1 . 1.340(1) yes
F3 . B1 . 1.340(1) yes
F4 . B1 . 1.340(1) yes
F5 . B1 . 1.340(1) yes
N1 . C1 . 1.444(7) yes
N2 . C2 . 1.454(8) yes
N2 . C3 . 1.263(8) yes
N3 . C4 . 1.365(8) yes
N3 . C5 . 1.306(9) yes
N4 . C5 . 1.346(11) yes
N4 . C6 . 1.30(1) yes
N4 . H8 . 1.28(5) no
C1 . C2 . 1.509(9) yes
C1 . H1 . 0.95(1) no
C1 . H2 . 0.95(1) no
C2 . H3 . 0.95(1) no
C2 . H4 . 0.95(1) no
C3 . C4 . 1.46(1) yes
C3 . H5 . 0.95(1) no
C4 . C6 . 1.38(1) yes
C5 . H6 . 0.96(6) no
C6 . H7 . 0.95(1) no
Fe1 . N3 . 2.189(6) yes
Fe1 . C3 . 2.973(6) yes
Fe1 . H3 . 3.373(7) no
F3 . B1 . 1.340(1) yes
N1 . H3 . 2.684(7) no
C1 . C3 . 3.375(9) yes
C1 . H3 . 2.037(11) no
C3 . H1 . 3.330(9) no
H1 . H3 . 2.787(12) no
Fe1 . C4 . 2.984(7) yes
F4 . O1 . 3.47(3) yes
F4 . B1 . 1.340(1) yes
O1 . N4 . 2.790(9) yes
N1 . H4 . 3.257(7) no
N4 . B1 . 3.57(4) yes
C1 . H4 . 2.04(1) no
H1 . H4 . 2.286(11) no
Fe1 . C5 . 3.326(9) yes
F5 . O1 . 2.95(2) yes
F5 . B1 . 1.340(1) yes
C5 . B1 . 3.36(4) yes
H1 . H5 . 3.500(9) no
B1 . H6 . 2.65(6) no
F3 . F4 . 1.78(4) yes
N3 . N4 . 2.200(9) yes
N3 . C4 . 1.365(8) yes
N4 . C3 . 3.580(12) yes
C3 . C4 . 1.46(1) yes
C3 . H4 . 2.43(1) no
H3 . H4 . 1.55121(16) no
F3 . F5 . 2.40(5) yes
F3 . C5 . 3.40(3) yes
N3 . C5 . 1.306(9) yes
N3 . H5 . 3.287(9) no
C3 . C5 . 3.481(12) yes
C3 . H5 . 0.950 no
H3 . H5 . 3.169(12) no
F3 . H6 . 2.50(6) no
N3 . C6 . 2.247(11) yes
N3 . H6 . 2.01(5) no
C3 . C6 . 2.594(13) yes
F4 . F5 . 1.93(5) yes
N4 . C5 . 1.346(11) yes
C4 . C5 . 2.103(13) yes
C4 . H5 . 2.12(1) no
H4 . H5 . 2.223(11) no
N4 . C6 . 1.30(1) yes
N4 . H6 . 2.04(6) no
C4 . C6 . 1.38(1) yes
C4 . H6 . 3.04(6) no
F5 . H6 . 3.39(5) no
C5 . C6 . 2.148(14) yes
C5 . H6 . 0.96(5) no
C6 . H5 . 2.888(13) no
Fe1 . N2 . 2.195(5) yes
Fe1 . C2 . 3.227(7) yes
F2 . H8 . 2.73(6) no
O1 . H8 . 1.73(5) no
B1 . H8 . 2.91(7) no
F1 . B2 . 1.550(12) yes
B2 . H5 . 3.105(7) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Fe1 . N1 . 2.889(7) yes
Fe1 . N2 . 2.195(5) yes
Fe1 . N2 4_555 2.195(5) yes
Fe1 . N2 7_555 2.195(5) yes
Fe1 . N3 . 2.189(6) yes
Fe1 . N3 4_555 2.189(6) yes
Fe1 . N3 7_555 2.189(6) yes
Fe1 . C1 . 3.539(6) yes
Fe1 . C1 4_555 3.539(6) yes
Fe1 . C1 7_555 3.539(6) yes
Fe1 . C2 . 3.227(7) yes
Fe1 . C2 4_555 3.227(7) yes
Fe1 . C2 7_555 3.227(7) yes
Fe1 . C3 . 2.973(6) yes
Fe1 . C3 4_555 2.973(6) yes
Fe1 . C3 7_555 2.973(6) yes
Fe1 . C4 . 2.984(7) yes
Fe1 . C4 4_555 2.984(7) yes
Fe1 . C4 7_555 2.984(7) yes
Fe1 . C5 . 3.326(9) yes
Fe1 . C5 4_555 3.326(9) yes
Fe1 . C5 7_555 3.326(9) yes
Fe1 . H3 . 3.373(7) no
Fe1 . H3 4_555 3.373(7) no
Fe1 . H3 7_555 3.373(7) no
F1 . C3 4_655 3.39(2) yes
F1 . C3 17_655 3.245(14) yes
F1 . C6 7_665 3.35(2) yes
F1 . B2 . 1.550(12) yes
F1 . B2 11_545 1.550(12) yes
F1 . H4 17_655 3.035(15) no
F1 . H5 4_655 2.60(2) no
F1 . H5 7_665 3.11(2) no
F1 . H5 17_655 2.331(14) no
F1 . H7 4_655 3.06(2) no
F1 . H7 7_665 2.56(2) no
F2 . F3 . 1.75(4) yes
F2 . F3 7_555 3.31(3) yes
F2 . F4 . 1.55(4) yes
F2 . F5 . 2.560(18) yes
F2 . O1 . 2.68(3) yes
F2 . O3 12_445 2.47(2) yes
F2 . N4 18_555 3.20(4) yes
F2 . C6 18_555 3.26(3) yes
F2 . B1 . 1.340(1) yes
F2 . B1 12_455 3.53(6) yes
F2 . H6 . 3.07(5) no
F2 . H7 18_555 2.76(3) no
F2 . H8 . 2.73(6) no
F2 . H8 18_555 2.70(6) no
F3 . F4 . 1.78(4) yes
F3 . F4 12_455 2.71(4) yes
F3 . F5 . 2.40(5) yes
F3 . O3 12_445 2.74(3) yes
F3 . N4 4_555 3.55(2) yes
F3 . C5 . 3.40(3) yes
F3 . B1 . 1.340(1) yes
F3 . B1 12_455 2.74(3) yes
F3 . H6 . 2.50(6) no
F3 . H8 . 3.57(6) no
F3 . H8 4_555 3.07(5) no
F3 . H8 15_455 3.35(6) no
F4 . F5 . 1.93(5) yes
F4 . F5 12_455 1.93(5) yes
F4 . O1 . 3.47(3) yes
F4 . O3 12_445 3.31(3) yes
F4 . C1 8_554 3.44(3) yes
F4 . C2 8_554 3.58(3) yes
F4 . C6 15_455 3.57(3) yes
F4 . B1 . 1.340(1) yes
F4 . B1 12_455 2.51(5) yes
F4 . H1 8_554 3.42(3) no
F4 . H2 8_554 2.88(3) no
F4 . H4 8_554 2.99(3) no
F4 . H6 12_455 3.16(6) no
F4 . H7 15_455 3.52(3) no
F4 . H7 18_555 3.49(3) no
F5 . O1 . 2.95(2) yes
F5 . O1 7_565 2.95(2) yes
F5 . O2 . 3.05(4) yes
F5 . B1 . 1.340(1) yes
F5 . B1 12_455 1.340(1) yes
F5 . H2 8_554 3.03(2) no
F5 . H2 17_555 3.03(2) no
F5 . H6 . 3.39(5) no
F5 . H6 12_455 3.39(5) no
O1 . O2 . 2.832(12) yes
O1 . N4 . 2.790(9) yes
O1 . N4 18_555 2.790(9) yes
O1 . B1 . 2.70(4) yes
O1 . B1 18_555 2.70(4) yes
O1 . H1 8_554 3.519(7) no
O1 . H1 14_555 3.519(7) no
O1 . H2 8_554 3.579(11) no
O1 . H2 14_555 3.579(11) no
O1 . H8 . 1.73(5) no
O1 . H8 18_555 1.73(5) no
O2 . H2 2_554 3.075(6) no
O2 . H2 5_554 3.075(6) no
O2 . H2 8_554 3.075(6) no
O2 . H2 11_555 3.074(6) no
O2 . H2 14_555 3.075(6) no
O2 . H2 17_555 3.075(6) no
O3 . B1 12_555 3.46(2) yes
O3 . B1 15_555 3.46(2) yes
O3 . B1 18_555 3.46(2) yes
O3 . H7 . 3.168(19) no
O3 . H7 4_655 3.167(19) no
O3 . H7 7_665 3.167(19) no
N1 . N2 . 2.797(7) yes
N1 . N2 4_555 2.797(7) yes
N1 . N2 7_555 2.797(7) yes
N1 . C1 . 1.444(7) yes
N1 . C1 4_555 1.444(7) yes
N1 . C1 7_555 1.444(7) yes
N1 . C2 . 2.448(7) yes
N1 . C2 4_555 2.448(7) yes
N1 . C2 7_555 2.448(7) yes
N1 . H1 . 1.979(7) no
N1 . H1 4_555 1.979(7) no
N1 . H1 7_555 1.979(7) no
N1 . H2 . 1.966(7) no
N1 . H2 4_555 1.966(7) no
N1 . H2 7_555 1.966(7) no
N1 . H3 . 2.684(7) no
N1 . H3 4_555 2.684(7) no
N1 . H3 7_555 2.684(7) no
N1 . H4 . 3.257(7) no
N1 . H4 4_555 3.257(7) no
N1 . H4 7_555 3.257(7) no
N2 . N3 . 2.691(7) yes
N2 . N3 7_555 3.193(7) yes
N2 . C1 . 2.401(8) yes
N2 . C2 . 1.454(8) yes
N2 . C3 . 1.263(8) yes
N2 . C4 . 2.333(8) yes
N2 . H1 . 2.627(8) no
N2 . H2 . 3.211(8) no
N2 . H3 . 1.987(8) no
N2 . H3 4_555 3.311(9) no
N2 . H3 11_545 3.533(9) no
N2 . H4 . 1.985(8) no
N2 . H4 11_545 3.568(9) no
N2 . H5 . 1.929(7) no
N3 . N4 . 2.200(9) yes
N3 . C3 . 2.421(9) yes
N3 . C4 . 1.365(8) yes
N3 . C5 . 1.306(9) yes
N3 . C5 7_555 3.421(12) yes
N3 . C6 . 2.247(11) yes
N3 . H3 17_555 3.186(9) no
N3 . H5 . 3.287(9) no
N3 . H6 . 2.01(5) no
N3 . H6 7_555 3.11(5) no
N3 . H7 . 3.165(11) no
N3 . H8 . 3.32(5) no
N4 . C3 . 3.580(12) yes
N4 . C4 . 2.14(1) yes
N4 . C5 . 1.346(11) yes
N4 . C6 . 1.30(1) yes
N4 . B1 . 3.57(4) yes
N4 . H1 14_555 2.872(12) no
N4 . H3 17_555 3.45(1) no
N4 . H6 . 2.04(6) no
N4 . H7 . 2.020(11) no
N4 . H8 . 1.28(5) no
N4 . H8 18_555 3.46(5) no
C1 . C2 . 1.509(9) yes
C1 . C2 4_555 3.171(12) yes
C1 . C3 . 3.375(9) yes
C1 . H1 . 0.95(1) no
C1 . H1 4_555 3.195(12) no
C1 . H1 7_555 2.425(12) no
C1 . H2 . 0.95(1) no
C1 . H2 4_555 2.461(12) no
C1 . H2 7_555 2.886(12) no
C1 . H3 . 2.037(11) no
C1 . H3 4_555 2.958(12) no
C1 . H4 . 2.04(1) no
C2 . C3 . 2.367(11) yes
C2 . H1 . 2.026(11) no
C2 . H1 7_555 2.875(11) no
C2 . H2 . 2.018(8) no
C2 . H3 . 0.95(1) no
C2 . H4 . 0.95(1) no
C2 . H5 . 2.534(11) no
C3 . C4 . 1.46(1) yes
C3 . C5 . 3.481(12) yes
C3 . C6 . 2.594(13) yes
C3 . H1 . 3.330(9) no
C3 . H3 . 2.974(12) no
C3 . H4 . 2.43(1) no
C3 . H4 11_545 3.129(12) no
C3 . H5 . 0.95(1) no
C3 . H5 11_545 3.40(2) no
C3 . H7 . 2.955(12) no
C4 . C5 . 2.103(13) yes
C4 . C6 . 1.38(1) yes
C4 . H3 17_555 3.501(11) no
C4 . H5 . 2.12(1) no
C4 . H6 . 3.04(6) no
C4 . H6 7_555 3.50(5) no
C4 . H7 . 2.10(1) no
C4 . H8 . 3.37(5) no
C5 . C6 . 2.148(14) yes
C5 . B1 . 3.36(4) yes
C5 . H1 14_555 3.543(14) no
C5 . H3 17_555 3.132(11) no
C5 . H6 . 0.96(6) no
C5 . H6 7_555 3.25(5) no
C5 . H7 . 3.069(14) no
C5 . H8 . 2.21(5) no
C6 . H1 14_555 3.007(12) no
C6 . H5 . 2.888(13) no
C6 . H6 . 3.06(6) no
C6 . H7 . 0.95(1) no
C6 . H8 . 2.36(5) no
B1 . H2 8_554 3.46(3) no
B1 . H6 . 2.65(6) no
B1 . H8 . 2.91(7) no
B1 . H8 18_555 3.48(6) no
B2 . H5 . 3.105(7) no
B2 . H5 4_655 3.105(7) no
B2 . H5 7_665 3.105(7) no
B2 . H5 11_545 3.105(7) no
B2 . H5 14_555 3.105(7) no
B2 . H5 17_655 3.105(7) no
