#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005109.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_7005109
loop_
_publ_author_name
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
'Kyritsakas, Nathalie'
'Kurmoo, Mohamedally'
_publ_section_title
;
 A stepwise approach to the formation of heterometallic discrete
 complexes and infinite architectures.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1129
_journal_page_last               1139
_journal_paper_doi               10.1039/b616841h
_journal_year                    2007
_chemical_formula_moiety         '2(C18 H14 N4 S2), C H Cl3'
_chemical_formula_sum            'C37 H29 Cl3 N8 S4'
_chemical_formula_weight         820.27
_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                98.334(2)
_cell_angle_beta                 104.786(2)
_cell_angle_gamma                110.780(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4143(3)
_cell_length_b                   13.9395(4)
_cell_length_c                   14.7757(4)
_cell_measurement_reflns_used    3502
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1872.10(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23708
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1072P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                6073
_reflns_number_total             10851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616841h.txt
_cod_data_source_block           e273b
_cod_original_cell_volume        1872.10(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005109
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
S1 S 0.66525(8) 0.49030(5) 0.24391(5) 0.03123(17) Uani 1 1 d . . .
S2 S 0.46174(7) 0.60231(5) 0.21579(5) 0.02943(17) Uani 1 1 d . . .
C1 C 0.5843(3) 0.56628(18) 0.29441(17) 0.0236(5) Uani 1 1 d . . .
C2 C 0.6128(2) 0.59442(17) 0.39245(16) 0.0202(5) Uani 1 1 d . . .
C3 C 0.7419(2) 0.60311(17) 0.47065(16) 0.0204(5) Uani 1 1 d . . .
C4 C 0.8697(2) 0.59066(18) 0.47155(18) 0.0243(5) Uani 1 1 d . . .
H4 H 0.8855 0.5695 0.4142 0.029 Uiso 1 1 calc R . .
C5 C 0.9717(3) 0.61102(19) 0.56109(19) 0.0287(6) Uani 1 1 d . . .
H5 H 1.0581 0.6039 0.5643 0.034 Uiso 1 1 calc R . .
C6 C 0.9461(3) 0.64212(19) 0.64632(18) 0.0292(6) Uani 1 1 d . . .
H6 H 1.0159 0.6532 0.7050 0.035 Uiso 1 1 calc R . .
C7 C 0.7289(2) 0.63709(17) 0.56125(16) 0.0220(5) Uani 1 1 d . . .
C8 C 0.5204(2) 0.62331(17) 0.44348(16) 0.0201(5) Uani 1 1 d . . .
C9 C 0.3816(2) 0.62252(18) 0.41207(18) 0.0246(5) Uani 1 1 d . . .
H9 H 0.3293 0.6055 0.3465 0.029 Uiso 1 1 calc R . .
C10 C 0.3246(3) 0.64835(18) 0.48312(19) 0.0272(5) Uani 1 1 d . . .
H10 H 0.2324 0.6485 0.4650 0.033 Uiso 1 1 calc R . .
C11 C 0.4039(3) 0.67366(19) 0.58005(19) 0.0294(6) Uani 1 1 d . . .
H11 H 0.3628 0.6919 0.6251 0.035 Uiso 1 1 calc R . .
C12 C 0.5896(2) 0.64748(17) 0.54473(17) 0.0210(5) Uani 1 1 d . . .
C13 C 0.7074(3) 0.5474(2) 0.14680(17) 0.0302(6) Uani 1 1 d . . .
H13A H 0.7060 0.4930 0.0971 0.036 Uiso 1 1 calc R . .
H13B H 0.6322 0.5702 0.1179 0.036 Uiso 1 1 calc R . .
C14 C 0.8553(3) 0.6421(2) 0.18010(19) 0.0371(6) Uani 1 1 d . . .
H14A H 0.8665 0.6735 0.1266 0.044 Uiso 1 1 calc R . .
H14B H 0.8591 0.6956 0.2319 0.044 Uiso 1 1 calc R . .
C15 C 0.9755(3) 0.6104(3) 0.2145(2) 0.0466(8) Uani 1 1 d . . .
C16 C 0.3444(3) 0.4788(2) 0.12346(17) 0.0311(6) Uani 1 1 d . . .
H16A H 0.2789 0.4923 0.0722 0.037 Uiso 1 1 calc R . .
H16B H 0.4033 0.4518 0.0953 0.037 Uiso 1 1 calc R . .
C17 C 0.2555(3) 0.3955(2) 0.1651(2) 0.0420(7) Uani 1 1 d . . .
H17A H 0.3207 0.3822 0.2167 0.050 Uiso 1 1 calc R . .
H17B H 0.1956 0.4219 0.1926 0.050 Uiso 1 1 calc R . .
C18 C 0.1619(3) 0.2954(2) 0.0895(2) 0.0392(7) Uani 1 1 d . . .
N1 N 0.8263(2) 0.65701(16) 0.64850(15) 0.0275(5) Uani 1 1 d . . .
N2 N 0.5373(2) 0.67363(16) 0.61388(15) 0.0270(5) Uani 1 1 d . . .
N3 N 1.0667(3) 0.5838(3) 0.2413(3) 0.0754(10) Uani 1 1 d . . .
N4 N 0.0904(3) 0.2193(2) 0.0296(2) 0.0465(6) Uani 1 1 d . . .
S3 S 0.14003(8) 0.97648(5) 0.23622(5) 0.03071(17) Uani 1 1 d . . .
S4 S -0.06847(8) 1.08404(6) 0.20609(5) 0.03234(18) Uani 1 1 d . . .
C19 C 0.0594(3) 1.05343(18) 0.28634(17) 0.0243(5) Uani 1 1 d . . .
C20 C 0.0931(2) 1.08670(17) 0.38441(16) 0.0207(5) Uani 1 1 d . . .
C21 C 0.2249(2) 1.09737(17) 0.46221(16) 0.0203(5) Uani 1 1 d . . .
C22 C 0.3519(2) 1.08524(18) 0.46160(17) 0.0234(5) Uani 1 1 d . . .
H22 H 0.3667 1.0642 0.4039 0.028 Uiso 1 1 calc R . .
C23 C 0.4551(3) 1.10587(18) 0.55069(19) 0.0269(5) Uani 1 1 d . . .
H23 H 0.5412 1.0984 0.5532 0.032 Uiso 1 1 calc R . .
C24 C 0.4314(3) 1.13773(19) 0.63674(18) 0.0284(5) Uani 1 1 d . . .
H24 H 0.5021 1.1493 0.6952 0.034 Uiso 1 1 calc R . .
C25 C 0.2135(2) 1.13251(17) 0.55288(16) 0.0206(5) Uani 1 1 d . . .
C26 C 0.0037(2) 1.11835(17) 0.43635(17) 0.0209(5) Uani 1 1 d . . .
C27 C -0.1341(2) 1.11959(17) 0.40616(18) 0.0235(5) Uani 1 1 d . . .
H27 H -0.1878 1.1018 0.3407 0.028 Uiso 1 1 calc R . .
C28 C -0.1880(3) 1.14851(18) 0.47766(19) 0.0261(5) Uani 1 1 d . . .
H28 H -0.2793 1.1503 0.4602 0.031 Uiso 1 1 calc R . .
C29 C -0.1070(3) 1.17456(19) 0.57427(19) 0.0295(6) Uani 1 1 d . . .
H29 H -0.1463 1.1943 0.6199 0.035 Uiso 1 1 calc R . .
C30 C 0.0755(2) 1.14417(17) 0.53714(17) 0.0217(5) Uani 1 1 d . . .
C31 C 0.1870(3) 1.0369(2) 0.14162(17) 0.0313(6) Uani 1 1 d . . .
H31A H 0.1882 0.9839 0.0919 0.038 Uiso 1 1 calc R . .
H31B H 0.1122 1.0597 0.1120 0.038 Uiso 1 1 calc R . .
C32 C 0.3346(3) 1.1323(2) 0.1785(2) 0.0374(7) Uani 1 1 d . . .
H32A H 0.3488 1.1653 0.1263 0.045 Uiso 1 1 calc R . .
H32B H 0.3356 1.1844 0.2302 0.045 Uiso 1 1 calc R . .
C33 C 0.4535(3) 1.1006(3) 0.2145(2) 0.0463(8) Uani 1 1 d . . .
C34 C -0.1816(3) 0.9587(2) 0.11495(17) 0.0317(6) Uani 1 1 d . . .
H34A H -0.2410 0.9715 0.0598 0.038 Uiso 1 1 calc R . .
H34B H -0.1196 0.9299 0.0927 0.038 Uiso 1 1 calc R . .
C35 C -0.2803(3) 0.8775(2) 0.1530(2) 0.0448(8) Uani 1 1 d . . .
H35A H -0.2218 0.8643 0.2083 0.054 Uiso 1 1 calc R . .
H35B H -0.3441 0.9051 0.1743 0.054 Uiso 1 1 calc R . .
C36 C -0.3687(3) 0.7768(3) 0.0764(2) 0.0414(7) Uani 1 1 d . . .
N5 N 0.3115(2) 1.15251(16) 0.63931(14) 0.0257(4) Uani 1 1 d . . .
N6 N 0.0258(2) 1.17326(15) 0.60704(15) 0.0262(5) Uani 1 1 d . . .
N7 N 0.5441(3) 1.0742(3) 0.2439(3) 0.0760(10) Uani 1 1 d . . .
N8 N -0.4339(3) 0.7012(2) 0.0155(2) 0.0476(7) Uani 1 1 d . . .
Cl1 Cl 0.1351(3) 0.6438(3) -0.0800(2) 0.149(2) Uani 0.614(3) 1 d P A 1
Cl2 Cl 0.2701(3) 0.7688(2) 0.11098(16) 0.0914(9) Uani 0.614(3) 1 d P A 1
Cl3 Cl 0.3592(4) 0.8651(3) -0.0308(3) 0.1530(19) Uani 0.614(3) 1 d P A 1
Cl4 Cl 0.1525(11) 0.6398(9) 0.0140(6) 0.308(7) Uani 0.386(3) 1 d P A 2
Cl5 Cl 0.2578(6) 0.7253(4) -0.1165(3) 0.146(2) Uani 0.386(3) 1 d P A 2
Cl6 Cl 0.3432(11) 0.8452(10) 0.0798(9) 0.471(14) Uani 0.386(3) 1 d P A 2
C37 C 0.2294(6) 0.7745(5) -0.0160(5) 0.136(3) Uani 1 1 d . . .
H37 H 0.1536 0.8019 -0.0249 0.163 Uiso 1 1 calc R A 1
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'
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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C13 104.14(12) . . ?
C1 S2 C16 103.04(12) . . ?
C2 C1 S2 120.40(18) . . ?
C2 C1 S1 120.96(18) . . ?
S2 C1 S1 118.62(13) . . ?
C1 C2 C3 127.7(2) . . ?
C1 C2 C8 127.1(2) . . ?
C3 C2 C8 105.22(19) . . ?
C4 C3 C7 117.1(2) . . ?
C4 C3 C2 133.9(2) . . ?
C7 C3 C2 108.9(2) . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 123.7(2) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
N1 C7 C3 126.3(2) . . ?
N1 C7 C12 125.0(2) . . ?
C3 C7 C12 108.7(2) . . ?
C9 C8 C12 117.1(2) . . ?
C9 C8 C2 133.6(2) . . ?
C12 C8 C2 109.1(2) . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N2 C11 C10 124.3(2) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
N2 C12 C8 126.4(2) . . ?
N2 C12 C7 125.6(2) . . ?
C8 C12 C7 108.1(2) . . ?
C14 C13 S1 113.52(17) . . ?
C14 C13 H13A 108.9 . . ?
S1 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
S1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 111.6(2) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N3 C15 C14 178.5(4) . . ?
C17 C16 S2 111.57(17) . . ?
C17 C16 H16A 109.3 . . ?
S2 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
S2 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 110.9(2) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 C17 178.4(3) . . ?
C7 N1 C6 114.8(2) . . ?
C12 N2 C11 114.3(2) . . ?
C19 S3 C31 103.35(12) . . ?
C19 S4 C34 103.41(12) . . ?
C20 C19 S4 120.81(19) . . ?
C20 C19 S3 121.10(18) . . ?
S4 C19 S3 118.08(14) . . ?
C19 C20 C26 126.9(2) . . ?
C19 C20 C21 127.9(2) . . ?
C26 C20 C21 105.21(19) . . ?
C22 C21 C25 117.6(2) . . ?
C22 C21 C20 133.7(2) . . ?
C25 C21 C20 108.7(2) . . ?
C23 C22 C21 117.2(2) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
N5 C24 C23 123.3(2) . . ?
N5 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N5 C25 C21 126.1(2) . . ?
N5 C25 C30 125.2(2) . . ?
C21 C25 C30 108.8(2) . . ?
C27 C26 C30 117.3(2) . . ?
C27 C26 C20 133.7(2) . . ?
C30 C26 C20 108.9(2) . . ?
C28 C27 C26 117.5(2) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N6 C29 C28 124.3(2) . . ?
N6 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
N6 C30 C26 126.0(2) . . ?
N6 C30 C25 125.6(2) . . ?
C26 C30 C25 108.5(2) . . ?
C32 C31 S3 113.39(17) . . ?
C32 C31 H31A 108.9 . . ?
S3 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
S3 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 111.4(2) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N7 C33 C32 178.1(4) . . ?
C35 C34 S4 112.56(18) . . ?
C35 C34 H34A 109.1 . . ?
S4 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
S4 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 110.3(2) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N8 C36 C35 177.5(3) . . ?
C25 N5 C24 115.2(2) . . ?
C30 N6 C29 114.5(2) . . ?
Cl6 C37 Cl3 68.3(8) . . ?
Cl6 C37 Cl5 127.4(7) . . ?
Cl3 C37 Cl5 71.7(5) . . ?
Cl6 C37 Cl1 141.9(8) . . ?
Cl3 C37 Cl1 129.5(5) . . ?
Cl5 C37 Cl1 58.0(3) . . ?
Cl6 C37 Cl2 44.2(8) . . ?
Cl3 C37 Cl2 111.5(3) . . ?
Cl5 C37 Cl2 138.2(4) . . ?
Cl1 C37 Cl2 103.7(4) . . ?
Cl6 C37 Cl4 102.4(9) . . ?
Cl3 C37 Cl4 149.8(4) . . ?
Cl5 C37 Cl4 95.3(4) . . ?
Cl1 C37 Cl4 43.6(3) . . ?
Cl2 C37 Cl4 60.3(4) . . ?
Cl6 C37 H37 104.2 . . ?
Cl3 C37 H37 103.0 . . ?
Cl5 C37 H37 117.1 . . ?
Cl1 C37 H37 103.0 . . ?
Cl2 C37 H37 103.0 . . ?
Cl4 C37 H37 107.2 . . ?
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
S1 C1 1.764(2) . ?
S1 C13 1.814(2) . ?
S2 C1 1.761(2) . ?
S2 C16 1.815(3) . ?
C1 C2 1.369(3) . ?
C2 C3 1.486(3) . ?
C2 C8 1.488(3) . ?
C3 C4 1.398(3) . ?
C3 C7 1.410(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.343(3) . ?
C6 H6 0.9300 . ?
C7 N1 1.340(3) . ?
C7 C12 1.472(3) . ?
C8 C9 1.396(3) . ?
C8 C12 1.415(3) . ?
C9 C10 1.394(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9300 . ?
C11 N2 1.352(3) . ?
C11 H11 0.9300 . ?
C12 N2 1.338(3) . ?
C13 C14 1.529(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.467(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N3 1.139(4) . ?
C16 C17 1.523(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.474(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N4 1.137(4) . ?
S3 C19 1.770(2) . ?
S3 C31 1.817(3) . ?
S4 C19 1.762(2) . ?
S4 C34 1.817(3) . ?
C19 C20 1.367(3) . ?
C20 C26 1.486(3) . ?
C20 C21 1.493(3) . ?
C21 C22 1.393(3) . ?
C21 C25 1.407(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(3) . ?
C23 H23 0.9300 . ?
C24 N5 1.344(3) . ?
C24 H24 0.9300 . ?
C25 N5 1.334(3) . ?
C25 C30 1.467(3) . ?
C26 C27 1.397(3) . ?
C26 C30 1.411(3) . ?
C27 C28 1.390(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9300 . ?
C29 N6 1.351(3) . ?
C29 H29 0.9300 . ?
C30 N6 1.342(3) . ?
C31 C32 1.530(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.460(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N7 1.140(4) . ?
C34 C35 1.519(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.479(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N8 1.135(4) . ?
Cl1 C37 1.713(6) . ?
Cl2 C37 1.835(8) . ?
Cl3 C37 1.578(7) . ?
Cl4 C37 1.929(11) . ?
Cl5 C37 1.684(9) . ?
Cl6 C37 1.513(8) . ?
C37 H37 0.9800 . ?
