#------------------------------------------------------------------------------
#$Date: 2017-03-04 04:17:50 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/54/4345481.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_4345481
loop_
_publ_author_name
'Brown, Andrew'
'Saber, Mohamed'
'Van den Heuvel, Willem'
'Schulte, Kelsey'
'Soncini, Alessandro'
'Dunbar, Kim R.'
_publ_section_title
;
 Titanium(III) Member of the Family of Trigonal Building Blocks with
 Scorpionate and Cyanide Ligands.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1031
_journal_page_last               1035
_journal_paper_doi               10.1021/acs.inorgchem.6b02643
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C20 H30 B Cl2 N8 Ti, C2.5 H3 N'
_chemical_formula_sum            'C22.5 H33 B Cl2 N9 Ti'
_chemical_formula_weight         559.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.462(4)
_cell_length_b                   10.763(2)
_cell_length_c                   25.135(5)
_cell_volume                     5487.3(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.9501
_diffrn_measured_fraction_theta_max 0.9501
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19049
_diffrn_reflns_theta_full        23.2542
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.536
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.3536
_exptl_crystal_description       Block
_exptl_crystal_F_000             2341.2546
_refine_diff_density_max         0.6120
_refine_diff_density_min         -0.5759
_refine_diff_density_rms         0.1353
_refine_ls_d_res_high            0.9001
_refine_ls_d_res_low             12.4579
_refine_ls_goodness_of_fit_ref   1.0733
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     350
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0733
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0476
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0640P)²+4.5172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                2859
_reflns_number_total             3735
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic6b02643_si_002.cif
_cod_data_source_block           aj002
_cod_original_cell_volume        5488(2)
_cod_database_code               4345481
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1a(0.5) N9(0.5) N10(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C18(H18), C8(H8)
3.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C11(H11a,H11b,H11c),
 C10(H10a,H10b,H10c), C16(H16a,H16b,H16c), C15(H15a,H15b,H15c), C20(H20a,H20b,
 H20c), C21(H21a,H21b,H21c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-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_refinement_flags_posn
_atom_site_disorder_group
Ti1 Ti 0.12178(3) 0.78677(6) 0.13608(2) 0.0247(2) Uani 1.000000 . .
H1 H 0.1694(13) 1.035(3) 0.0133(11) 0.021(8) Uiso 1.000000 . .
Cl1 Cl 0.13754(4) 0.56719(9) 0.13393(3) 0.0344(2) Uani 1.000000 . .
C1 C -0.00911(17) 0.6347(4) 0.04323(15) 0.0444(10) Uani 1.000000 . .
H1a H -0.0391(9) 0.5987(14) 0.0136(2) 0.0665(15) Uiso 1.000000 GR .
H1b H 0.02256(19) 0.5716(10) 0.0582(9) 0.0665(15) Uiso 1.000000 GR .
H1c H -0.0346(9) 0.6639(5) 0.0712(7) 0.0665(15) Uiso 1.000000 GR .
B1 B 0.15869(18) 0.9705(4) 0.04369(15) 0.0286(9) Uani 1.000000 . .
N1 N 0.07820(12) 0.7969(3) 0.05291(10) 0.0275(7) Uani 1.000000 . .
Cl2 Cl 0.01776(4) 0.77715(9) 0.16665(3) 0.0319(2) Uani 1.000000 . .
N2 N 0.09867(12) 0.8916(3) 0.02209(10) 0.0278(7) Uani 1.000000 . .
H7 H 0.1088(17) 0.679(3) 0.2461(13) 0.030(10) Uiso 1.000000 . .
C2 C 0.02697(15) 0.7412(3) 0.02293(13) 0.0321(9) Uani 1.000000 . .
C3 C 0.01527(16) 0.8006(4) -0.02651(13) 0.0380(10) Uani 1.000000 . .
H3 H -0.01783(16) 0.7798(4) -0.05527(13) 0.0456(12) Uiso 1.000000 R .
N3 N 0.21641(12) 0.8071(3) 0.10581(10) 0.0260(6) Uani 1.000000 . .
N5 N 0.11925(11) 0.9884(3) 0.13490(9) 0.0244(7) Uani 1.000000 . .
C5 C 0.06907(18) 0.9887(4) -0.06853(13) 0.0451(11) Uani 1.000000 . .
H5a H 0.1138(4) 0.9825(16) -0.0782(7) 0.0677(16) Uiso 1.000000 GR .
H5b H 0.0370(8) 0.9726(14) -0.1003(4) 0.0677(16) Uiso 1.000000 GR .
H5c H 0.0621(12) 1.0723(4) -0.0549(4) 0.0677(16) Uiso 1.000000 GR .
N4 N 0.21789(12) 0.8853(3) 0.06225(10) 0.0256(6) Uani 1.000000 . .
C4 C 0.06048(15) 0.8951(4) -0.02604(12) 0.0339(9) Uani 1.000000 . .
C6 C 0.29501(18) 0.6631(4) 0.15948(16) 0.0517(12) Uani 1.000000 . .
H6a H 0.2854(11) 0.5780(4) 0.1470(3) 0.0775(17) Uiso 1.000000 GR .
H6b H 0.3423(3) 0.6712(17) 0.1718(7) 0.0775(17) Uiso 1.000000 GR .
H6c H 0.2700(9) 0.6819(15) 0.1892(4) 0.0775(17) Uiso 1.000000 GR .
N6 N 0.14278(11) 1.0467(3) 0.09215(9) 0.0246(6) Uani 1.000000 . .
C7 C 0.27581(15) 0.7520(4) 0.11435(14) 0.0346(9) Uani 1.000000 . .
N7 N 0.14207(15) 0.7277(3) 0.25755(11) 0.0326(7) Uani 1.000000 . .
C11 C 0.07840(16) 1.0544(4) 0.22014(13) 0.0358(9) Uani 1.000000 . .
H11a H 0.0646(10) 1.1329(4) 0.2350(5) 0.0537(13) Uiso 1.000000 GR .
H11b H 0.0403(7) 0.9988(16) 0.21309(19) 0.0537(13) Uiso 1.000000 GR .
H11c H 0.1123(4) 1.0152(18) 0.2459(3) 0.0537(13) Uiso 1.000000 GR .
C10 C 0.29516(18) 0.9494(4) -0.00216(14) 0.0437(10) Uani 1.000000 . .
H10a H 0.3393(5) 0.9250(16) -0.0094(6) 0.0655(15) Uiso 1.000000 GR .
H10b H 0.2632(7) 0.9332(17) -0.0340(3) 0.0655(15) Uiso 1.000000 GR .
H10c H 0.2950(11) 1.0382(4) 0.0065(4) 0.0655(15) Uiso 1.000000 GR .
C9 C 0.27700(15) 0.8762(3) 0.04414(13) 0.0319(8) Uani 1.000000 . .
C12 C 0.10587(14) 1.0794(3) 0.16880(12) 0.0254(8) Uani 1.000000 . .
C13 C 0.12130(14) 1.1942(3) 0.14842(13) 0.0295(8) Uani 1.000000 . .
H13 H 0.11656(14) 1.2731(3) 0.16437(13) 0.0354(10) Uiso 1.000000 R .
C16 C 0.1548(2) 0.6797(4) 0.35485(14) 0.0511(11) Uani 1.000000 . .
H16a H 0.1126(7) 0.637(2) 0.3448(3) 0.0767(17) Uiso 1.000000 GR .
H16b H 0.1889(7) 0.6187(17) 0.3674(6) 0.0767(17) Uiso 1.000000 GR .
H16c H 0.1503(12) 0.7394(5) 0.3836(4) 0.0767(17) Uiso 1.000000 GR .
C15 C 0.16749(16) 1.2600(3) 0.06131(13) 0.0341(9) Uani 1.000000 . .
H15a H 0.1399(7) 1.2512(14) 0.0266(3) 0.0511(13) Uiso 1.000000 GR .
H15b H 0.1639(10) 1.3451(4) 0.0745(4) 0.0511(13) Uiso 1.000000 GR .
H15c H 0.2135(4) 1.2425(13) 0.0571(6) 0.0511(13) Uiso 1.000000 GR .
C14 C 0.14485(14) 1.1709(3) 0.10049(13) 0.0268(8) Uani 1.000000 . .
C17 C 0.17387(17) 0.7473(4) 0.30704(13) 0.0357(9) Uani 1.000000 . .
C20 C 0.25770(17) 0.9540(4) 0.22243(14) 0.0440(10) Uani 1.000000 . .
H20a H 0.2705(10) 0.9190(9) 0.1893(5) 0.0661(15) Uiso 1.000000 GR .
H20b H 0.2320(4) 1.0300(9) 0.2141(9) 0.0661(15) Uiso 1.000000 GR .
H20c H 0.2974(6) 0.9735(18) 0.2473(4) 0.0661(15) Uiso 1.000000 GR .
C21 C -0.0379(3) 0.4028(9) 0.1498(2) 0.141(3) Uani 1.000000 . .
H21a H -0.0856(6) 0.415(6) 0.1414(4) 0.212(5) Uiso 1.000000 GR .
H21b H -0.015(2) 0.463(4) 0.1297(2) 0.212(5) Uiso 1.000000 GR .
H21c H -0.027(3) 0.3183(19) 0.1396(5) 0.212(5) Uiso 1.000000 GR .
C22 C -0.0181(2) 0.4203(5) 0.20702(19) 0.0619(13) Uani 1.000000 . .
C19 C 0.21720(15) 0.8622(3) 0.24759(13) 0.0319(8) Uani 1.000000 . .
C18 C 0.22208(16) 0.8320(4) 0.30186(13) 0.0358(9) Uani 1.000000 . .
H18 H 0.25309(16) 0.8644(4) 0.32989(13) 0.0429(11) Uiso 1.000000 R .
C8 C 0.31404(16) 0.7915(4) 0.07590(14) 0.0392(9) Uani 1.000000 . .
H8 H 0.35751(16) 0.7649(4) 0.07225(14) 0.0470(11) Uiso 1.000000 R .
N8 N 0.16722(12) 0.7978(3) 0.21967(10) 0.0276(7) Uani 1.000000 . .
C1a C 0.0324(4) 0.3853(8) 0.2491(3) 0.0450(19) Uani 0.500000 . -1
N9 N -0.0643(3) 0.4867(7) 0.2394(3) 0.0533(19) Uani 0.500000 . -1
N10 N -0.0422(3) 0.4676(7) 0.2919(3) 0.0525(19) Uani 0.500000 . -1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ti 0.29130 0.45317 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380
116.10500 1.28069996834
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N1 Ti1 Cl1 93.88(8) . .
Cl2 Ti1 Cl1 95.41(4) . .
Cl2 Ti1 N1 92.41(7) . .
N3 Ti1 Cl1 87.87(8) . .
N3 Ti1 N1 85.98(9) . .
N3 Ti1 Cl2 176.44(8) . .
N5 Ti1 Cl1 173.01(7) . .
N5 Ti1 N1 86.01(10) . .
N5 Ti1 Cl2 91.57(7) . .
N5 Ti1 N3 85.15(10) . .
N8 Ti1 Cl1 91.94(8) . .
N8 Ti1 N1 173.94(11) . .
N8 Ti1 Cl2 88.69(7) . .
N8 Ti1 N3 92.58(9) . .
N8 Ti1 N5 88.01(10) . .
H1b C1 H1a 109.5 . .
H1c C1 H1a 109.5 . .
H1c C1 H1b 109.5 . .
C2 C1 H1a 109.5 . .
C2 C1 H1b 109.5 . .
C2 C1 H1c 109.5 . .
N2 B1 H1 109.6(15) . .
N4 B1 H1 111.8(15) . .
N4 B1 N2 109.8(3) . .
N6 B1 H1 107.7(16) . .
N6 B1 N2 109.4(3) . .
N6 B1 N4 108.5(3) . .
N2 N1 Ti1 117.58(18) . .
C2 N1 Ti1 135.1(2) . .
C2 N1 N2 106.6(3) . .
N1 N2 B1 120.0(2) . .
C4 N2 B1 130.0(3) . .
C4 N2 N1 110.0(3) . .
N1 C2 C1 122.3(3) . .
C3 C2 C1 128.7(3) . .
C3 C2 N1 108.9(3) . .
H3 C3 C2 126.4(2) . .
C4 C3 C2 107.2(3) . .
C4 C3 H3 126.38(19) . .
N4 N3 Ti1 116.72(17) . .
C7 N3 Ti1 136.5(2) . .
C7 N3 N4 106.3(2) . .
N6 N5 Ti1 116.96(19) . .
C12 N5 Ti1 136.3(2) . .
C12 N5 N6 106.3(3) . .
H5b C5 H5a 109.5 . .
H5c C5 H5a 109.5 . .
H5c C5 H5b 109.5 . .
C4 C5 H5a 109.5 . .
C4 C5 H5b 109.5 . .
C4 C5 H5c 109.5 . .
N3 N4 B1 120.2(2) . .
C9 N4 B1 130.1(3) . .
C9 N4 N3 109.6(2) . .
C3 C4 N2 107.2(3) . .
C5 C4 N2 123.4(3) . .
C5 C4 C3 129.4(3) . .
H6b C6 H6a 109.5 . .
H6c C6 H6a 109.5 . .
H6c C6 H6b 109.5 . .
C7 C6 H6a 109.5 . .
C7 C6 H6b 109.5 . .
C7 C6 H6c 109.5 . .
N5 N6 B1 120.3(3) . .
C14 N6 B1 130.1(3) . .
C14 N6 N5 109.5(2) . .
C6 C7 N3 123.0(3) . .
C8 C7 N3 109.6(3) . .
C8 C7 C6 127.4(3) . .
C17 N7 H7 131(2) . .
N8 N7 H7 117(2) . .
N8 N7 C17 112.2(3) . .
H11b C11 H11a 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
C12 C11 H11a 109.5 . .
C12 C11 H11b 109.5 . .
C12 C11 H11c 109.5 . .
H10b C10 H10a 109.5 . .
H10c C10 H10a 109.5 . .
H10c C10 H10b 109.5 . .
C9 C10 H10a 109.5 . .
C9 C10 H10b 109.5 . .
C9 C10 H10c 109.5 . .
C10 C9 N4 123.4(3) . .
C8 C9 N4 107.6(3) . .
C8 C9 C10 129.0(3) . .
C11 C12 N5 122.9(3) . .
C13 C12 N5 109.7(3) . .
C13 C12 C11 127.3(3) . .
H13 C13 C12 126.8(2) . .
C14 C13 C12 106.4(3) . .
C14 C13 H13 126.8(2) . .
H16b C16 H16a 109.5 . .
H16c C16 H16a 109.5 . .
H16c C16 H16b 109.5 . .
C17 C16 H16a 109.5 . .
C17 C16 H16b 109.5 . .
C17 C16 H16c 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
C14 C15 H15a 109.5 . .
C14 C15 H15b 109.5 . .
C14 C15 H15c 109.5 . .
C13 C14 N6 108.0(3) . .
C15 C14 N6 122.6(3) . .
C15 C14 C13 129.4(3) . .
C16 C17 N7 121.4(3) . .
C18 C17 N7 106.6(3) . .
C18 C17 C16 132.0(3) . .
H20b C20 H20a 109.5 . .
H20c C20 H20a 109.5 . .
H20c C20 H20b 109.5 . .
C19 C20 H20a 109.5 . .
C19 C20 H20b 109.5 . .
C19 C20 H20c 109.5 . .
H21b C21 H21a 109.5 . .
H21c C21 H21a 109.5 . .
H21c C21 H21b 109.5 . .
C22 C21 H21a 109.5 . .
C22 C21 H21b 109.5 . .
C22 C21 H21c 109.5 . .
C1a C22 C21 140.7(6) 2 .
C1a C22 C21 141.1(6) . .
N9 C22 C21 118.9(4) . .
N9 C22 C1a 54.8(5) . 2
N9 C22 C1a 99.8(5) . .
N10 C22 C21 101.9(5) 2 .
N10 C22 C1a 60.5(5) 2 .
N10 C22 C1a 115.2(6) 2 2
N10 C22 N9 117.0(5) 2 .
C18 C19 C20 126.9(3) . .
N8 C19 C20 123.2(3) . .
N8 C19 C18 109.9(3) . .
C19 C18 C17 106.9(3) . .
H18 C18 C17 126.55(19) . .
H18 C18 C19 126.6(2) . .
C9 C8 C7 106.8(3) . .
H8 C8 C7 126.6(2) . .
H8 C8 C9 126.59(19) . .
N7 N8 Ti1 119.2(2) . .
C19 N8 Ti1 136.3(2) . .
C19 N8 N7 104.5(3) . .
N10 N9 C22 107.6(5) . .
N9 N10 C22 105.5(6) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 Cl1 2.3868(12) .
Ti1 N1 2.165(3) .
Ti1 Cl2 2.3585(11) .
Ti1 N3 2.183(2) .
Ti1 N5 2.171(3) .
Ti1 N8 2.186(3) .
H1 B1 1.07(3) .
C1 H1a 0.9800 .
C1 H1b 0.9800 .
C1 H1c 0.9800 .
C1 C2 1.489(5) .
B1 N2 1.532(5) .
B1 N4 1.542(5) .
B1 N6 1.538(5) .
N1 N2 1.378(4) .
N1 C2 1.348(4) .
N2 C4 1.352(4) .
H7 N7 0.88(3) .
C2 C3 1.390(5) .
C3 H3 0.9500 .
C3 C4 1.374(5) .
N3 N4 1.384(3) .
N3 C7 1.344(4) .
N5 N6 1.384(3) .
N5 C12 1.350(4) .
C5 H5a 0.9800 .
C5 H5b 0.9800 .
C5 H5c 0.9800 .
C5 C4 1.495(5) .
N4 C9 1.351(4) .
C6 H6a 0.9800 .
C6 H6b 0.9800 .
C6 H6c 0.9800 .
C6 C7 1.497(5) .
N6 C14 1.353(4) .
C7 C8 1.388(5) .
N7 C17 1.342(4) .
N7 N8 1.367(4) .
C11 H11a 0.9800 .
C11 H11b 0.9800 .
C11 H11c 0.9800 .
C11 C12 1.498(4) .
C10 H10a 0.9800 .
C10 H10b 0.9800 .
C10 H10c 0.9800 .
C10 C9 1.492(5) .
C9 C8 1.373(5) .
C12 C13 1.389(5) .
C13 H13 0.9500 .
C13 C14 1.378(4) .
C16 H16a 0.9800 .
C16 H16b 0.9800 .
C16 H16c 0.9800 .
C16 C17 1.500(5) .
C15 H15a 0.9800 .
C15 H15b 0.9800 .
C15 H15c 0.9800 .
C15 C14 1.492(5) .
C17 C18 1.363(5) .
C20 H20a 0.9800 .
C20 H20b 0.9800 .
C20 H20c 0.9800 .
C20 C19 1.483(5) .
C21 H21a 0.9800 .
C21 H21b 0.9800 .
C21 H21c 0.9800 .
C21 C22 1.455(7) .
C22 C1a 1.237(9) 2
C22 C1a 1.428(9) .
C22 N9 1.506(8) .
C22 N10 1.330(7) 2
C19 C18 1.393(5) .
C19 N8 1.353(4) .
C18 H18 0.9500 .
C8 H8 0.9500 .
N9 N10 1.353(9) .
