#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307283.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_4307283
loop_
_publ_author_name
'Tatsuya Kawamoto'
'Kazunori Takeda'
'Masato Nishiwaki'
'Takashi Aridomi'
'Takumi Konno'
_publ_section_title
;
Square-Planar N2S2NiII Complexes with an Extended π-Conjugated System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4239
_journal_page_last               4247
_journal_paper_doi               10.1021/ic0618246
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C45 H29 Cl12 N5 O Ni S4 '
_chemical_formula_sum            'C45 H29 Cl12 N5 Ni O S4'
_chemical_formula_weight         1268.08
_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                95.0(3)
_cell_angle_beta                 102.3(2)
_cell_angle_gamma                113.6(2)
_cell_formula_units_Z            2
_cell_length_a                   11.85(3)
_cell_length_b                   12.63(4)
_cell_length_c                   19.59(5)
_cell_measurement_reflns_used    9495
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.1
_cell_volume                     2576(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.853
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1761
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20230
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  -0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1312P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                3938
_reflns_number_total             10088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618246-file001_4.cif
_cod_data_source_block           3
_cod_original_cell_volume        2575(12)
_cod_database_code               4307283
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 0.49000(10) 0.62833(9) 0.16732(5) 0.0392(3) Uani 1 1 d . . .
Cl1 Cl 0.3897(3) 0.3072(3) 0.34405(18) 0.0961(10) Uani 1 1 d . . .
Cl2 Cl 0.8835(3) 0.4036(3) 0.42138(15) 0.0926(10) Uani 1 1 d . . .
Cl3 Cl 0.2689(3) -0.1657(2) -0.27513(14) 0.0856(9) Uani 1 1 d . . .
Cl4 Cl 0.7153(3) -0.1402(3) -0.12012(16) 0.0890(10) Uani 1 1 d . . .
Cl5 Cl 0.8975(3) 1.0139(3) 0.09905(15) 0.0937(10) Uani 1 1 d . . .
Cl6 Cl 1.2186(2) 0.9936(2) 0.33146(13) 0.0664(7) Uani 1 1 d . . .
Cl7 Cl 0.4101(3) 1.3478(3) 0.55519(14) 0.0772(8) Uani 1 1 d . . .
Cl8 Cl 0.8702(3) 1.3863(3) 0.69706(15) 0.0961(11) Uani 1 1 d . . .
Cl9 Cl 0.1818(4) 0.3466(4) 0.2175(2) 0.1148(12) Uani 1 1 d . . .
Cl10 Cl -0.0658(4) 0.3454(4) 0.1801(2) 0.1307(15) Uani 1 1 d . . .
Cl11 Cl -0.0385(8) 0.6295(9) 0.1121(5) 0.288(5) Uani 1 1 d . . .
Cl12 Cl 0.0208(5) 0.7991(5) 0.0290(3) 0.1626(19) Uani 1 1 d . . .
S1 S 0.3524(2) 0.50412(19) 0.07640(10) 0.0456(5) Uani 1 1 d . . .
S2 S 0.3726(2) 0.7137(2) 0.18440(10) 0.0464(5) Uani 1 1 d . . .
S3 S 0.6616(2) 0.2209(2) 0.02616(11) 0.0522(6) Uani 1 1 d . . .
S4 S 0.7382(2) 1.0524(2) 0.46548(11) 0.0528(6) Uani 1 1 d . . .
O1 O 0.9370(11) 0.7824(12) 0.4434(6) 0.148(4) Uani 1 1 d . . .
N1 N 0.5966(7) 0.5592(6) 0.1616(3) 0.0449(17) Uani 1 1 d . . .
N2 N 0.6145(6) 0.7264(6) 0.2456(3) 0.0440(16) Uani 1 1 d . . .
N3 N 0.4358(7) 0.1776(6) -0.0521(3) 0.0473(17) Uani 1 1 d . . .
N4 N 0.5156(6) 1.0431(6) 0.4049(3) 0.0416(16) Uani 1 1 d . . .
N5 N 0.9086(12) 0.7513(15) 0.5474(6) 0.133(5) Uani 1 1 d . . .
C1 C 0.4377(8) 0.4266(8) 0.0616(4) 0.046(2) Uani 1 1 d . . .
C2 C 0.5602(7) 0.4639(7) 0.1116(4) 0.0393(17) Uani 1 1 d . . .
C3 C 0.6386(7) 0.4022(7) 0.1052(4) 0.0435(19) Uani 1 1 d . . .
H3 H 0.7189 0.4244 0.1387 0.052 Uiso 1 1 calc R . .
C4 C 0.5920(8) 0.3107(7) 0.0490(4) 0.0445(19) Uani 1 1 d . . .
C5 C 0.4683(8) 0.2742(7) 0.0003(4) 0.0418(19) Uani 1 1 d . . .
C6 C 0.3923(7) 0.3304(7) 0.0067(4) 0.0430(19) Uani 1 1 d . . .
H6 H 0.3102 0.3041 -0.0258 0.052 Uiso 1 1 calc R . .
C7 C 0.7054(8) 0.5926(7) 0.2241(4) 0.0408(18) Uani 1 1 d . . .
H7 H 0.7816 0.5973 0.2081 0.049 Uiso 1 1 calc R . .
C8 C 0.6796(8) 0.5060(7) 0.2749(4) 0.046(2) Uani 1 1 d . . .
C9 C 0.5580(9) 0.4510(8) 0.2832(4) 0.048(2) Uani 1 1 d . . .
H9 H 0.4888 0.4614 0.2549 0.058 Uiso 1 1 calc R . .
C10 C 0.5390(10) 0.3790(8) 0.3346(5) 0.060(3) Uani 1 1 d . . .
C11 C 0.6383(10) 0.3651(8) 0.3766(5) 0.057(2) Uani 1 1 d . . .
H11 H 0.6241 0.3163 0.4110 0.068 Uiso 1 1 calc R . .
C12 C 0.7569(12) 0.4218(9) 0.3684(4) 0.067(3) Uani 1 1 d . . .
C13 C 0.7803(9) 0.4928(8) 0.3181(4) 0.056(2) Uani 1 1 d . . .
H13 H 0.8644 0.5320 0.3132 0.068 Uiso 1 1 calc R . .
C14 C 0.5257(9) 0.1425(8) -0.0454(4) 0.049(2) Uani 1 1 d . . .
C15 C 0.5165(9) 0.0437(7) -0.0948(4) 0.048(2) Uani 1 1 d . . .
C16 C 0.4102(10) -0.0114(8) -0.1530(4) 0.056(2) Uani 1 1 d . . .
H16 H 0.3442 0.0143 -0.1594 0.067 Uiso 1 1 calc R . .
C17 C 0.3989(10) -0.1017(9) -0.2013(5) 0.065(3) Uani 1 1 d . . .
C18 C 0.4937(12) -0.1427(8) -0.1912(5) 0.071(3) Uani 1 1 d . . .
H18 H 0.4859 -0.2067 -0.2241 0.085 Uiso 1 1 calc R . .
C19 C 0.5997(11) -0.0883(9) -0.1320(5) 0.063(3) Uani 1 1 d . . .
C20 C 0.6112(10) 0.0037(9) -0.0838(5) 0.060(2) Uani 1 1 d . . .
H20 H 0.6833 0.0397 -0.0433 0.071 Uiso 1 1 calc R . .
C21 C 0.4750(7) 0.8109(7) 0.2607(4) 0.0405(18) Uani 1 1 d . . .
C22 C 0.5959(8) 0.8067(7) 0.2864(4) 0.0409(19) Uani 1 1 d . . .
C23 C 0.6868(7) 0.8820(7) 0.3492(4) 0.0375(17) Uani 1 1 d . . .
H23 H 0.7679 0.8810 0.3650 0.045 Uiso 1 1 calc R . .
C24 C 0.6540(7) 0.9561(7) 0.3863(4) 0.0423(19) Uani 1 1 d . . .
C25 C 0.5313(7) 0.9618(7) 0.3608(4) 0.0407(18) Uani 1 1 d . . .
C26 C 0.4452(8) 0.8905(7) 0.2994(4) 0.046(2) Uani 1 1 d . . .
H26 H 0.3659 0.8945 0.2828 0.055 Uiso 1 1 calc R . .
C27 C 0.7341(8) 0.7129(7) 0.2638(4) 0.0417(19) Uani 1 1 d . . .
H27 H 0.7587 0.7144 0.3161 0.050 Uiso 1 1 calc R . .
C28 C 0.8409(7) 0.8147(7) 0.2462(4) 0.0413(18) Uani 1 1 d . . .
C29 C 0.8207(8) 0.8597(7) 0.1855(4) 0.0437(19) Uani 1 1 d . . .
H29 H 0.7379 0.8288 0.1531 0.052 Uiso 1 1 calc R . .
C30 C 0.9221(10) 0.9502(9) 0.1725(5) 0.061(3) Uani 1 1 d . . .
C31 C 1.0443(9) 0.9932(8) 0.2165(5) 0.058(2) Uani 1 1 d . . .
H31 H 1.1135 1.0552 0.2067 0.069 Uiso 1 1 calc R . .
C32 C 1.0631(8) 0.9439(8) 0.2750(5) 0.053(2) Uani 1 1 d . . .
C33 C 0.9662(8) 0.8553(7) 0.2916(4) 0.048(2) Uani 1 1 d . . .
H33 H 0.9823 0.8222 0.3322 0.058 Uiso 1 1 calc R . .
C34 C 0.6113(9) 1.0935(8) 0.4599(4) 0.047(2) Uani 1 1 d . . .
C35 C 0.6232(9) 1.1852(8) 0.5160(4) 0.050(2) Uani 1 1 d . . .
C36 C 0.5215(9) 1.2175(8) 0.5106(4) 0.051(2) Uani 1 1 d . . .
H36 H 0.4462 1.1801 0.4720 0.062 Uiso 1 1 calc R . .
C37 C 0.5348(9) 1.3059(8) 0.5633(5) 0.051(2) Uani 1 1 d . . .
C38 C 0.6414(9) 1.3604(8) 0.6207(5) 0.060(3) Uani 1 1 d . . .
H38 H 0.6496 1.4214 0.6561 0.073 Uiso 1 1 calc R . .
C39 C 0.7354(9) 1.3217(8) 0.6241(5) 0.060(2) Uani 1 1 d . . .
C40 C 0.7280(9) 1.2376(8) 0.5732(4) 0.057(2) Uani 1 1 d . . .
H40 H 0.7963 1.2151 0.5774 0.069 Uiso 1 1 calc R . .
C41 C 0.0799(14) 0.3910(14) 0.1583(7) 0.111(5) Uani 1 1 d . . .
C42 C 0.064(2) 0.714(3) 0.0756(15) 0.289(18) Uani 1 1 d . . .
C43 C 0.9073(12) 0.7117(12) 0.4813(7) 0.083(3) Uani 1 1 d . . .
C44 C 0.9460(16) 0.873(2) 0.5754(19) 0.34(3) Uani 1 1 d . . .
C45 C 0.861(3) 0.662(3) 0.5885(13) 0.272(19) 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
H H 0.0000 0.0000 '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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 '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
N1 Ni1 N2 85.6(4) . . ?
N1 Ni1 S1 89.7(3) . . ?
N2 Ni1 S1 175.1(2) . . ?
N1 Ni1 S2 174.7(2) . . ?
N2 Ni1 S2 89.7(3) . . ?
S1 Ni1 S2 94.9(3) . . ?
C1 S1 Ni1 97.8(4) . . ?
C21 S2 Ni1 97.5(4) . . ?
C4 S3 C14 88.8(5) . . ?
C24 S4 C34 89.0(5) . . ?
C2 N1 C7 121.5(7) . . ?
C2 N1 Ni1 120.7(6) . . ?
C7 N1 Ni1 115.8(5) . . ?
C22 N2 C27 121.4(7) . . ?
C22 N2 Ni1 121.0(6) . . ?
C27 N2 Ni1 117.6(5) . . ?
C14 N3 C5 111.7(7) . . ?
C34 N4 C25 111.4(7) . . ?
C43 N5 C44 124(2) . . ?
C43 N5 C45 115.7(19) . . ?
C44 N5 C45 121(2) . . ?
C6 C1 C2 120.4(7) . . ?
C6 C1 S1 123.6(7) . . ?
C2 C1 S1 115.9(6) . . ?
N1 C2 C1 115.8(7) . . ?
N1 C2 C3 123.7(7) . . ?
C1 C2 C3 120.5(7) . . ?
C4 C3 C2 117.1(7) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C3 C4 C5 121.3(7) . . ?
C3 C4 S3 128.5(7) . . ?
C5 C4 S3 110.2(6) . . ?
C6 C5 N3 124.9(8) . . ?
C6 C5 C4 122.1(7) . . ?
N3 C5 C4 113.0(7) . . ?
C5 C6 C1 118.7(8) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
N1 C7 C27 108.3(6) . . ?
N1 C7 C8 112.8(7) . . ?
C27 C7 C8 108.6(7) . . ?
N1 C7 H7 109.0 . . ?
C27 C7 H7 109.0 . . ?
C8 C7 H7 109.0 . . ?
C9 C8 C13 120.1(8) . . ?
C9 C8 C7 119.6(7) . . ?
C13 C8 C7 120.0(8) . . ?
C8 C9 C10 118.4(8) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 121.3(9) . . ?
C11 C10 Cl1 119.4(8) . . ?
C9 C10 Cl1 119.2(8) . . ?
C12 C11 C10 119.1(9) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.7(9) . . ?
C11 C12 Cl2 119.3(8) . . ?
C13 C12 Cl2 119.1(9) . . ?
C8 C13 C12 119.3(10) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N3 C14 C15 122.6(8) . . ?
N3 C14 S3 116.3(6) . . ?
C15 C14 S3 121.1(7) . . ?
C16 C15 C20 119.8(8) . . ?
C16 C15 C14 119.0(8) . . ?
C20 C15 C14 121.2(9) . . ?
C17 C16 C15 121.1(9) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.9(10) . . ?
C16 C17 Cl3 120.4(8) . . ?
C18 C17 Cl3 119.7(8) . . ?
C19 C18 C17 119.0(8) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.9(9) . . ?
C20 C19 Cl4 120.7(9) . . ?
C18 C19 Cl4 118.5(7) . . ?
C19 C20 C15 119.4(10) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C26 C21 C22 119.5(8) . . ?
C26 C21 S2 123.5(6) . . ?
C22 C21 S2 116.9(6) . . ?
N2 C22 C23 123.6(7) . . ?
N2 C22 C21 114.8(7) . . ?
C23 C22 C21 121.6(7) . . ?
C24 C23 C22 117.5(7) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C23 C24 C25 121.7(7) . . ?
C23 C24 S4 129.0(6) . . ?
C25 C24 S4 109.3(6) . . ?
C26 C25 N4 126.2(7) . . ?
C26 C25 C24 120.4(7) . . ?
N4 C25 C24 113.4(7) . . ?
C25 C26 C21 119.3(7) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
N2 C27 C7 106.5(7) . . ?
N2 C27 C28 110.2(7) . . ?
C7 C27 C28 114.1(7) . . ?
N2 C27 H27 108.6 . . ?
C7 C27 H27 108.6 . . ?
C28 C27 H27 108.6 . . ?
C29 C28 C33 120.1(8) . . ?
C29 C28 C27 122.3(8) . . ?
C33 C28 C27 117.4(8) . . ?
C30 C29 C28 119.1(8) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 121.9(8) . . ?
C31 C30 Cl5 118.1(8) . . ?
C29 C30 Cl5 120.0(8) . . ?
C32 C31 C30 118.0(9) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C33 C32 C31 123.0(9) . . ?
C33 C32 Cl6 117.6(7) . . ?
C31 C32 Cl6 119.5(8) . . ?
C32 C33 C28 117.8(8) . . ?
C32 C33 H33 121.1 . . ?
C28 C33 H33 121.1 . . ?
N4 C34 C35 124.1(8) . . ?
N4 C34 S4 116.8(6) . . ?
C35 C34 S4 119.0(7) . . ?
C40 C35 C36 119.7(8) . . ?
C40 C35 C34 122.0(8) . . ?
C36 C35 C34 118.3(9) . . ?
C37 C36 C35 117.8(9) . . ?
C37 C36 H36 121.1 . . ?
C35 C36 H36 121.1 . . ?
C38 C37 C36 122.7(8) . . ?
C38 C37 Cl7 119.6(7) . . ?
C36 C37 Cl7 117.6(8) . . ?
C39 C38 C37 116.4(8) . . ?
C39 C38 H38 121.8 . . ?
C37 C38 H38 121.8 . . ?
C40 C39 C38 123.0(9) . . ?
C40 C39 Cl8 119.3(8) . . ?
C38 C39 Cl8 117.7(7) . . ?
C39 C40 C35 120.3(9) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
Cl10 C41 Cl9 108.4(8) . . ?
Cl11 C42 Cl12 116.9(14) . . ?
O1 C43 N5 117.6(15) . . ?
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
Ni1 N1 1.815(7) . ?
Ni1 N2 1.818(10) . ?
Ni1 S1 2.126(10) . ?
Ni1 S2 2.132(5) . ?
Cl1 C10 1.695(11) . ?
Cl2 C12 1.742(10) . ?
Cl3 C17 1.723(12) . ?
Cl4 C19 1.722(10) . ?
Cl5 C30 1.735(10) . ?
Cl6 C32 1.760(11) . ?
Cl7 C37 1.740(9) . ?
Cl8 C39 1.744(12) . ?
Cl9 C41 1.782(15) . ?
Cl10 C41 1.748(14) . ?
Cl11 C42 1.61(2) . ?
Cl12 C42 1.631(19) . ?
S1 C1 1.712(9) . ?
S2 C21 1.711(11) . ?
S3 C4 1.727(9) . ?
S3 C14 1.748(12) . ?
S4 C24 1.710(11) . ?
S4 C34 1.763(9) . ?
O1 C43 1.203(16) . ?
N1 C2 1.339(11) . ?
N1 C7 1.464(11) . ?
N2 C22 1.353(10) . ?
N2 C27 1.467(10) . ?
N3 C14 1.295(10) . ?
N3 C5 1.389(11) . ?
N4 C34 1.279(11) . ?
N4 C25 1.379(10) . ?
N5 C43 1.343(15) . ?
N5 C44 1.43(3) . ?
N5 C45 1.44(2) . ?
C1 C6 1.387(12) . ?
C1 C2 1.434(12) . ?
C2 C3 1.449(11) . ?
C3 C4 1.364(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.435(12) . ?
C5 C6 1.370(11) . ?
C6 H6 0.9500 . ?
C7 C27 1.515(12) . ?
C7 C8 1.526(12) . ?
C7 H7 1.0000 . ?
C8 C9 1.379(12) . ?
C8 C13 1.386(12) . ?
C9 C10 1.408(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(13) . ?
C11 C12 1.350(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.463(12) . ?
C15 C16 1.386(14) . ?
C15 C20 1.390(12) . ?
C16 C17 1.360(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(14) . ?
C18 C19 1.394(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(13) . ?
C20 H20 0.9500 . ?
C21 C26 1.405(10) . ?
C21 C22 1.438(11) . ?
C22 C23 1.412(12) . ?
C23 C24 1.359(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.466(11) . ?
C25 C26 1.361(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.526(12) . ?
C27 H27 1.0000 . ?
C28 C29 1.379(11) . ?
C28 C33 1.416(12) . ?
C29 C30 1.377(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(14) . ?
C31 C32 1.369(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.467(12) . ?
C35 C40 1.362(14) . ?
C35 C36 1.406(12) . ?
C36 C37 1.388(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(14) . ?
C38 C39 1.376(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.354(12) . ?
C40 H40 0.9500 . ?
