#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:39:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178575 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/85/4068560.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_4068560
loop_
_publ_author_name
'Lee, Way-Zen'
'Wang, Tzu-Li'
'Tsang, Huan-Sheng'
'Liu, Cheng-Yuan'
'Chen, Chien-Tien'
'Kuo, Ting-Shen'
_publ_section_title
;
 Temperature-Dependent Nuclearity in Bis(benzimidazoyl) Nickel Complexes
 and Their Catalysis toward Conjugate Addition of Thiophenols to
 α,β-Enones
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              652
_journal_paper_doi               10.1021/om8009427
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C60 H74 Cl12 N10 Ni2 O6 S2'
_chemical_formula_weight         1638.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.2590(10)
_cell_angle_beta                 92.7920(13)
_cell_angle_gamma                106.5790(13)
_cell_formula_units_Z            1
_cell_length_a                   12.0810(2)
_cell_length_b                   12.3990(2)
_cell_length_c                   13.7750(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1753.60(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21766
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6188
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0608
_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)+(0.0686P)²+8.1839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                5608
_reflns_number_total             6188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8009427_si_003.cif
_cod_data_source_block           3269
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 Ni 0.34495(5) 0.40852(6) 0.44884(5) 0.01559(19) Uani 1 1 d . . .
Cl1 Cl 0.51432(10) 0.47291(11) 0.37927(9) 0.0182(3) Uani 1 1 d . . .
Cl2 Cl 0.21919(10) 0.34285(12) 0.28747(10) 0.0225(3) Uani 1 1 d . . .
Cl3 Cl 0.47401(18) 0.64241(18) 0.16596(15) 0.0517(5) Uani 1 1 d . . .
Cl4 Cl 0.38942(16) 0.69762(16) 0.37078(13) 0.0414(4) Uani 1 1 d . . .
S1 S 0.07534(11) 0.14244(12) 0.65111(11) 0.0210(3) Uani 1 1 d . . .
O1 O -0.0476(3) 0.0960(4) 0.6048(3) 0.0286(9) Uani 1 1 d . . .
O2 O 0.1310(3) 0.0591(4) 0.6622(3) 0.0285(9) Uani 1 1 d . . .
N1 N 0.3392(4) 0.2345(4) 0.4259(3) 0.0179(9) Uani 1 1 d . . .
N2 N 0.3359(4) 0.0707(4) 0.4557(3) 0.0200(9) Uani 1 1 d . . .
N3 N 0.1463(4) 0.2022(4) 0.5782(3) 0.0183(9) Uani 1 1 d . . .
N4 N 0.0493(3) 0.4439(4) 0.5996(3) 0.0178(9) Uani 1 1 d . . .
N5 N 0.2176(3) 0.4494(4) 0.5384(3) 0.0170(8) Uani 1 1 d . . .
C1 C 0.3726(4) 0.1493(5) 0.3371(4) 0.0194(10) Uani 1 1 d . . .
C2 C 0.4003(5) 0.1501(5) 0.2407(4) 0.0238(11) Uani 1 1 d . . .
H2B H 0.3970 0.2150 0.2248 0.029 Uiso 1 1 calc R . .
C3 C 0.4328(5) 0.0512(5) 0.1693(4) 0.0265(12) Uani 1 1 d . . .
H3A H 0.4524 0.0505 0.1047 0.032 Uiso 1 1 calc R . .
C4 C 0.4370(5) -0.0477(5) 0.1913(5) 0.0285(12) Uani 1 1 d . . .
H4A H 0.4615 -0.1112 0.1420 0.034 Uiso 1 1 calc R . .
C5 C 0.4054(5) -0.0536(5) 0.2851(5) 0.0264(12) Uani 1 1 d . . .
H5A H 0.4059 -0.1205 0.2992 0.032 Uiso 1 1 calc R . .
C6 C 0.3727(4) 0.0474(5) 0.3572(4) 0.0209(11) Uani 1 1 d . . .
C7 C 0.3201(5) -0.0140(5) 0.5066(5) 0.0257(12) Uani 1 1 d . . .
H7A H 0.2941 0.0226 0.5743 0.039 Uiso 1 1 calc R . .
H7B H 0.3935 -0.0252 0.5207 0.039 Uiso 1 1 calc R . .
H7C H 0.2622 -0.0947 0.4581 0.039 Uiso 1 1 calc R . .
C8 C 0.3174(4) 0.1828(5) 0.4924(4) 0.0186(10) Uani 1 1 d . . .
C9 C 0.2754(4) 0.2422(5) 0.5976(4) 0.0195(10) Uani 1 1 d . . .
H9A H 0.3031 0.2175 0.6496 0.023 Uiso 1 1 calc R . .
H9B H 0.3082 0.3337 0.6289 0.023 Uiso 1 1 calc R . .
C10 C 0.0869(4) 0.2352(5) 0.5033(4) 0.0189(10) Uani 1 1 d . . .
H10A H 0.0023 0.1970 0.4928 0.023 Uiso 1 1 calc R . .
H10B H 0.1092 0.2001 0.4326 0.023 Uiso 1 1 calc R . .
C11 C 0.1181(4) 0.3757(5) 0.5463(4) 0.0161(10) Uani 1 1 d . . .
C12 C -0.0684(5) 0.3942(5) 0.6186(5) 0.0245(11) Uani 1 1 d . . .
H12A H -0.0900 0.3042 0.5918 0.037 Uiso 1 1 calc R . .
H12B H -0.1242 0.4118 0.5808 0.037 Uiso 1 1 calc R . .
H12C H -0.0682 0.4338 0.6956 0.037 Uiso 1 1 calc R . .
C13 C 0.1091(4) 0.5699(5) 0.6277(4) 0.0192(10) Uani 1 1 d . . .
C14 C 0.0790(5) 0.6788(5) 0.6807(4) 0.0229(11) Uani 1 1 d . . .
H14A H 0.0080 0.6758 0.7046 0.028 Uiso 1 1 calc R . .
C15 C 0.1608(5) 0.7911(5) 0.6954(4) 0.0260(12) Uani 1 1 d . . .
H15A H 0.1443 0.8659 0.7300 0.031 Uiso 1 1 calc R . .
C16 C 0.2687(5) 0.7954(5) 0.6595(4) 0.0241(11) Uani 1 1 d . . .
H16A H 0.3219 0.8729 0.6716 0.029 Uiso 1 1 calc R . .
C17 C 0.2969(4) 0.6863(5) 0.6064(4) 0.0215(11) Uani 1 1 d . . .
H17A H 0.3680 0.6889 0.5826 0.026 Uiso 1 1 calc R . .
C18 C 0.2145(4) 0.5728(5) 0.5903(4) 0.0181(10) Uani 1 1 d . . .
C19 C 0.1038(5) 0.2737(6) 0.7835(4) 0.0305(13) Uani 1 1 d . C .
H19A H 0.1871 0.3027 0.8138 0.037 Uiso 1 1 calc R . .
H19B H 0.0890 0.3417 0.7739 0.037 Uiso 1 1 calc R . .
C20 C 0.0356(7) 0.2549(10) 0.8689(6) 0.062(2) Uani 1 1 d . . .
C22 C -0.1404(7) 0.2277(9) 0.9446(8) 0.061(2) Uani 1 1 d . . .
H22A H -0.2080 0.1502 0.9107 0.074 Uiso 1 1 calc R A 1
H22B H -0.1638 0.2951 0.9972 0.074 Uiso 1 1 calc R A 1
C23 C -0.0376(7) 0.2095(8) 0.9995(6) 0.055(2) Uani 1 1 d . C .
H23A H -0.0581 0.1595 1.0393 0.067 Uiso 1 1 calc R . .
C24 C 0.0443(8) 0.3547(8) 1.0702(6) 0.060(2) Uani 1 1 d . . .
H24A H -0.0020 0.4078 1.1047 0.072 Uiso 1 1 calc R B 1
H24B H 0.1038 0.3644 1.1261 0.072 Uiso 1 1 calc R B 1
C26 C 0.0299(8) 0.1669(10) 0.9129(8) 0.069(3) Uani 1 1 d . C .
C27 C -0.0535(7) 0.0298(7) 0.8162(7) 0.062(2) Uani 1 1 d . . .
H27A H -0.1272 0.0355 0.7938 0.093 Uiso 1 1 calc R C .
H27B H -0.0674 -0.0321 0.8427 0.093 Uiso 1 1 calc R . .
H27C H -0.0151 0.0049 0.7548 0.093 Uiso 1 1 calc R . .
C28 C 0.1513(7) 0.1629(7) 0.9524(6) 0.0505(18) Uani 1 1 d . . .
H28A H 0.1982 0.2451 1.0096 0.076 Uiso 1 1 calc R C .
H28B H 0.1914 0.1393 0.8922 0.076 Uiso 1 1 calc R . .
H28C H 0.1390 0.1019 0.9798 0.076 Uiso 1 1 calc R . .
C29 C 0.3656(6) 0.5878(7) 0.2324(5) 0.0451(17) Uani 1 1 d . . .
H29A H 0.2882 0.5733 0.1958 0.054 Uiso 1 1 calc R . .
H29B H 0.3674 0.5077 0.2270 0.054 Uiso 1 1 calc R . .
C21 C -0.0901(6) 0.2620(7) 0.8610(6) 0.0437(16) Uani 0.592(8) 1 d P C 1
O3 O -0.1325(7) 0.2986(8) 0.8073(7) 0.0440(16) Uani 0.592(8) 1 d P C 1
C25 C 0.0992(7) 0.3863(7) 0.9857(6) 0.055(2) Uani 0.592(8) 1 d P C 1
H25A H 0.1839 0.4058 0.9999 0.066 Uiso 0.592(8) 1 calc PR C 1
H25B H 0.0828 0.4578 0.9843 0.066 Uiso 0.592(8) 1 calc PR C 1
C30 C 0.6063(9) 0.3036(8) 0.1317(8) 0.032(2) Uani 0.612(7) 1 d PD D 1
H30A H 0.5921 0.3037 0.2004 0.039 Uiso 0.612(7) 1 calc PR D 1
H30B H 0.6313 0.2322 0.0901 0.039 Uiso 0.612(7) 1 calc PR D 1
Cl5 Cl 0.4707(10) 0.2911(14) 0.0534(12) 0.050(3) Uani 0.612(7) 1 d PD D 1
Cl6 Cl 0.7166(2) 0.4476(3) 0.1567(2) 0.0415(10) Uani 0.612(7) 1 d PD D 1
C21' C -0.0901(6) 0.2620(7) 0.8610(6) 0.0437(16) Uani 0.408(8) 1 d P C 2
H21A H -0.0874 0.3468 0.8765 0.052 Uiso 0.408(8) 1 calc PR C 2
H21B H -0.1372 0.2029 0.7885 0.052 Uiso 0.408(8) 1 calc PR C 2
C25' C 0.0992(7) 0.3863(7) 0.9857(6) 0.055(2) Uani 0.408(8) 1 d P C 2
O3' O 0.1740(10) 0.4832(11) 0.9954(10) 0.0440(16) Uani 0.408(8) 1 d P C 2
C30' C 0.5979(13) 0.3999(17) 0.1059(17) 0.056(5) Uani 0.388(7) 1 d PD D 2
H30C H 0.6219 0.4236 0.0496 0.068 Uiso 0.388(7) 1 calc PR D 2
H30D H 0.5954 0.4736 0.1697 0.068 Uiso 0.388(7) 1 calc PR D 2
Cl5' Cl 0.4606(12) 0.272(2) 0.0569(17) 0.034(3) Uani 0.388(7) 1 d PD D 2
Cl6' Cl 0.6896(6) 0.3272(10) 0.1392(6) 0.098(3) Uani 0.388(7) 1 d PD D 2
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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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'
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
N1 Ni1 N5 105.72(16) .
N1 Ni1 Cl2 97.06(12) .
N5 Ni1 Cl2 91.46(11) .
N1 Ni1 Cl1 102.40(12) .
N5 Ni1 Cl1 150.90(12) .
Cl2 Ni1 Cl1 92.42(5) .
N1 Ni1 Cl1 96.45(12) 2_666
N5 Ni1 Cl1 87.25(12) 2_666
Cl2 Ni1 Cl1 166.27(5) 2_666
Cl1 Ni1 Cl1 82.26(4) 2_666
Ni1 Cl1 Ni1 97.74(4) 2_666
O1 S1 O2 120.4(2) .
O1 S1 N3 107.4(2) .
O2 S1 N3 107.3(2) .
O1 S1 C19 109.0(3) .
O2 S1 C19 106.9(3) .
N3 S1 C19 104.8(3) .
C8 N1 C1 106.0(4) .
C8 N1 Ni1 129.3(3) .
C1 N1 Ni1 124.3(3) .
C8 N2 C6 106.8(4) .
C8 N2 C7 128.3(4) .
C6 N2 C7 124.9(4) .
C9 N3 C10 117.7(4) .
C9 N3 S1 119.5(3) .
C10 N3 S1 122.2(3) .
C11 N4 C13 107.2(4) .
C11 N4 C12 127.1(4) .
C13 N4 C12 125.6(4) .
C11 N5 C18 106.0(4) .
C11 N5 Ni1 132.1(3) .
C18 N5 Ni1 121.0(3) .
C2 C1 N1 132.0(5) .
C2 C1 C6 120.2(5) .
N1 C1 C6 107.8(4) .
C3 C2 C1 117.7(5) .
C3 C2 H2B 121.1 .
C1 C2 H2B 121.1 .
C2 C3 C4 122.0(5) .
C2 C3 H3A 119.0 .
C4 C3 H3A 119.0 .
C5 C4 C3 121.6(5) .
C5 C4 H4A 119.2 .
C3 C4 H4A 119.2 .
C4 C5 C6 116.0(5) .
C4 C5 H5A 122.0 .
C6 C5 H5A 122.0 .
N2 C6 C5 131.0(5) .
N2 C6 C1 106.5(4) .
C5 C6 C1 122.4(5) .
N2 C7 H7A 109.5 .
N2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
N2 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
N1 C8 N2 112.8(4) .
N1 C8 C9 123.5(4) .
N2 C8 C9 123.6(4) .
N3 C9 C8 110.9(4) .
N3 C9 H9A 109.5 .
C8 C9 H9A 109.5 .
N3 C9 H9B 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 108.1 .
N3 C10 C11 112.4(4) .
N3 C10 H10A 109.1 .
C11 C10 H10A 109.1 .
N3 C10 H10B 109.1 .
C11 C10 H10B 109.1 .
H10A C10 H10B 107.9 .
N5 C11 N4 111.8(4) .
N5 C11 C10 123.5(4) .
N4 C11 C10 124.6(4) .
N4 C12 H12A 109.5 .
N4 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
N4 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
N4 C13 C18 106.0(4) .
N4 C13 C14 131.5(5) .
C18 C13 C14 122.5(5) .
C15 C14 C13 116.1(5) .
C15 C14 H14A 121.9 .
C13 C14 H14A 121.9 .
C14 C15 C16 121.8(5) .
C14 C15 H15A 119.1 .
C16 C15 H15A 119.1 .
C17 C16 C15 121.3(5) .
C17 C16 H16A 119.3 .
C15 C16 H16A 119.3 .
C16 C17 C18 117.1(5) .
C16 C17 H17A 121.4 .
C18 C17 H17A 121.4 .
C17 C18 C13 121.1(5) .
C17 C18 N5 129.9(4) .
C13 C18 N5 109.0(4) .
C20 C19 S1 118.7(6) .
C20 C19 H19A 107.6 .
S1 C19 H19A 107.6 .
C20 C19 H19B 107.6 .
S1 C19 H19B 107.6 .
H19A C19 H19B 107.1 .
C26 C20 C19 129.3(7) .
C26 C20 C21 104.4(7) .
C19 C20 C21 116.4(6) .
C26 C20 C25 96.5(7) .
C19 C20 C25 105.5(7) .
C21 C20 C25 98.4(6) .
C21 C22 C23 103.2(6) .
C21 C22 H22A 111.1 .
C23 C22 H22A 111.1 .
C21 C22 H22B 111.1 .
C23 C22 H22B 111.1 .
H22A C22 H22B 109.1 .
C26 C23 C22 104.4(6) .
C26 C23 C24 100.3(7) .
C22 C23 C24 99.3(7) .
C26 C23 H23A 116.7 .
C22 C23 H23A 116.7 .
C24 C23 H23A 116.7 .
C25 C24 C23 102.8(6) .
C25 C24 H24A 111.2 .
C23 C24 H24A 111.2 .
C25 C24 H24B 111.2 .
C23 C24 H24B 111.2 .
H24A C24 H24B 109.1 .
C20 C26 C23 101.0(7) .
C20 C26 C28 115.3(7) .
C23 C26 C28 114.8(7) .
C20 C26 C27 105.2(8) .
C23 C26 C27 108.0(7) .
C28 C26 C27 111.6(7) .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
Cl4 C29 Cl3 111.4(4) .
Cl4 C29 H29A 109.3 .
Cl3 C29 H29A 109.3 .
Cl4 C29 H29B 109.3 .
Cl3 C29 H29B 109.3 .
H29A C29 H29B 108.0 .
O3 C21 C22 127.4(7) .
O3 C21 C20 126.8(7) .
C22 C21 C20 105.4(6) .
C24 C25 C20 103.6(6) .
C24 C25 H25A 111.0 .
C20 C25 H25A 111.0 .
C24 C25 H25B 111.0 .
C20 C25 H25B 111.0 .
H25A C25 H25B 109.0 .
Cl6 C30 Cl5 107.7(7) .
Cl6 C30 H30A 110.2 .
Cl5 C30 H30A 110.2 .
Cl6 C30 H30B 110.2 .
Cl5 C30 H30B 110.2 .
H30A C30 H30B 108.5 .
Cl6' C30' Cl5' 99.3(11) .
Cl6' C30' H30C 111.9 .
Cl5' C30' H30C 111.9 .
Cl6' C30' H30D 111.9 .
Cl5' C30' H30D 111.9 .
H30C C30' H30D 109.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.023(4) .
Ni1 N5 2.060(4) .
Ni1 Cl2 2.3093(13) .
Ni1 Cl1 2.3780(13) .
Ni1 Cl1 2.4227(13) 2_666
Cl1 Ni1 2.4227(13) 2_666
Cl3 C29 1.775(7) .
Cl4 C29 1.755(7) .
S1 O1 1.432(4) .
S1 O2 1.438(4) .
S1 N3 1.628(4) .
S1 C19 1.783(6) .
N1 C8 1.322(6) .
N1 C1 1.401(6) .
N2 C8 1.351(6) .
N2 C6 1.385(7) .
N2 C7 1.469(6) .
N3 C9 1.468(6) .
N3 C10 1.483(6) .
N4 C11 1.369(6) .
N4 C13 1.388(7) .
N4 C12 1.464(6) .
N5 C11 1.327(6) .
N5 C18 1.399(6) .
C1 C2 1.388(7) .
C1 C6 1.405(7) .
C2 C3 1.381(7) .
C2 H2B 0.9300 .
C3 C4 1.396(8) .
C3 H3A 0.9300 .
C4 C5 1.391(8) .
C4 H4A 0.9300 .
C5 C6 1.404(7) .
C5 H5A 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.508(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.501(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C18 1.394(7) .
C13 C14 1.397(7) .
C14 C15 1.382(8) .
C14 H14A 0.9300 .
C15 C16 1.412(8) .
C15 H15A 0.9300 .
C16 C17 1.387(7) .
C16 H16A 0.9300 .
C17 C18 1.390(7) .
C17 H17A 0.9300 .
C19 C20 1.528(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C26 1.446(11) .
C20 C21 1.547(10) .
C20 C25 1.662(12) .
C22 C21 1.488(11) .
C22 C23 1.543(11) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C26 1.474(10) .
C23 C24 1.600(12) .
C23 H23A 0.9800 .
C24 C25 1.505(11) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C26 C28 1.561(11) .
C26 C27 1.624(13) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C21 O3 1.183(10) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C30 Cl6 1.776(9) .
C30 Cl5 1.847(12) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30' Cl6' 1.767(14) .
C30' Cl5' 1.791(16) .
C30' H30C 0.9700 .
C30' H30D 0.9700 .
