#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/46/7014666.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_7014666
loop_
_publ_author_name
'Dai, Feng-Rong'
'Wu, Wen-Jun'
'Wang, Qi-Wei'
'Tian, He'
'Wong, Wai-Yeung'
_publ_section_title
;
 Heteroleptic ruthenium complexes containing uncommon
 5,5'-disubstituted-2,2'-bipyridine chromophores for dye-sensitized
 solar cells.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2314
_journal_page_last               2323
_journal_paper_doi               10.1039/c0dt01043j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C54 H38 N4 S2'
_chemical_formula_sum            'C54 H38 N4 S2'
_chemical_formula_weight         807.00
_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                95.596(2)
_cell_angle_beta                 97.058(2)
_cell_angle_gamma                108.418(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7447(10)
_cell_length_b                   11.8346(11)
_cell_length_c                   17.2692(16)
_cell_measurement_reflns_used    12904
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.33
_cell_volume                     2045.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       'ω and φ 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12904
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0445
_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)+(0.0696P)²+0.2196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                6845
_reflns_number_total             9318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01043J.TXT
_cod_data_source_block           L3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7014666
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
C1 C 1.11344(18) -0.21390(14) 0.95849(9) 0.0310(4) Uani 1 1 d . . .
C2 C 1.01569(19) -0.16747(14) 0.97822(10) 0.0346(4) Uani 1 1 d . . .
H2A H 0.9460 -0.1698 0.9397 0.042 Uiso 1 1 calc R . .
C3 C 1.0222(2) -0.11758(16) 1.05552(11) 0.0410(4) Uani 1 1 d . . .
H3A H 0.9571 -0.0859 1.0683 0.049 Uiso 1 1 calc R . .
C4 C 1.1244(2) -0.11472(16) 1.11358(11) 0.0444(5) Uani 1 1 d . . .
H4A H 1.1278 -0.0821 1.1653 0.053 Uiso 1 1 calc R . .
C5 C 1.2217(2) -0.16083(17) 1.09392(11) 0.0444(5) Uani 1 1 d . . .
H5A H 1.2905 -0.1594 1.1328 0.053 Uiso 1 1 calc R . .
C6 C 1.21764(19) -0.20928(16) 1.01643(10) 0.0374(4) Uani 1 1 d . . .
H6A H 1.2844 -0.2385 1.0035 0.045 Uiso 1 1 calc R . .
C7 C 1.12376(17) -0.37857(14) 0.86263(10) 0.0295(3) Uani 1 1 d . . .
C8 C 1.10226(18) -0.45967(15) 0.91682(10) 0.0353(4) Uani 1 1 d . . .
H8A H 1.0747 -0.4397 0.9637 0.042 Uiso 1 1 calc R . .
C9 C 1.1213(2) -0.56917(17) 0.90203(12) 0.0452(5) Uani 1 1 d . . .
H9A H 1.1068 -0.6221 0.9390 0.054 Uiso 1 1 calc R . .
C10 C 1.1619(2) -0.60090(18) 0.83246(13) 0.0533(6) Uani 1 1 d . . .
H10A H 1.1748 -0.6747 0.8226 0.064 Uiso 1 1 calc R . .
C11 C 1.1829(2) -0.52150(18) 0.77790(12) 0.0495(5) Uani 1 1 d . . .
H11A H 1.2091 -0.5426 0.7308 0.059 Uiso 1 1 calc R . .
C12 C 1.1654(2) -0.41123(16) 0.79264(11) 0.0381(4) Uani 1 1 d . . .
H12A H 1.1814 -0.3582 0.7558 0.046 Uiso 1 1 calc R . .
C13 C 1.07039(17) -0.20399(14) 0.81766(9) 0.0290(3) Uani 1 1 d . . .
C14 C 0.98430(18) -0.26350(15) 0.74799(10) 0.0345(4) Uani 1 1 d . . .
H14A H 0.9490 -0.3471 0.7398 0.041 Uiso 1 1 calc R . .
C15 C 0.95123(18) -0.19861(16) 0.69112(10) 0.0348(4) Uani 1 1 d . . .
H15A H 0.8947 -0.2399 0.6448 0.042 Uiso 1 1 calc R . .
C16 C 1.00021(16) -0.07289(15) 0.70126(9) 0.0293(3) Uani 1 1 d . . .
C17 C 1.08664(16) -0.01444(14) 0.77086(9) 0.0294(3) Uani 1 1 d . . .
H17A H 1.1220 0.0691 0.7790 0.035 Uiso 1 1 calc R . .
C18 C 1.12077(16) -0.07827(14) 0.82796(9) 0.0295(3) Uani 1 1 d . . .
H18A H 1.1782 -0.0369 0.8740 0.035 Uiso 1 1 calc R . .
C19 C 0.95861(17) -0.00617(15) 0.64136(10) 0.0309(4) Uani 1 1 d . . .
C20 C 0.89414(18) -0.04843(17) 0.56567(10) 0.0361(4) Uani 1 1 d . . .
H20A H 0.8713 -0.1283 0.5430 0.043 Uiso 1 1 calc R . .
C21 C 0.86566(19) 0.04090(18) 0.52534(10) 0.0388(4) Uani 1 1 d . . .
H21A H 0.8221 0.0254 0.4735 0.047 Uiso 1 1 calc R . .
C22 C 0.90796(18) 0.15214(17) 0.56955(10) 0.0356(4) Uani 1 1 d . . .
C23 C 0.8702(2) 0.34888(18) 0.60226(11) 0.0441(5) Uani 1 1 d . . .
H23A H 0.8914 0.3436 0.6554 0.053 Uiso 1 1 calc R . .
C24 C 0.88349(19) 0.26068(17) 0.54722(10) 0.0380(4) Uani 1 1 d . . .
C25 C 0.8614(2) 0.2759(2) 0.46815(11) 0.0492(5) Uani 1 1 d . . .
H25A H 0.8730 0.2223 0.4289 0.059 Uiso 1 1 calc R . .
C26 C 0.8221(2) 0.3711(2) 0.44861(11) 0.0492(5) Uani 1 1 d . . .
H26A H 0.8083 0.3826 0.3962 0.059 Uiso 1 1 calc R . .
C27 C 0.80336(19) 0.44957(17) 0.50756(10) 0.0386(4) Uani 1 1 d . . .
C28 C 0.74471(18) 0.54304(16) 0.48870(10) 0.0360(4) Uani 1 1 d . . .
C29 C 0.68159(19) 0.59167(16) 0.54248(10) 0.0363(4) Uani 1 1 d . . .
H29A H 0.6798 0.5687 0.5924 0.044 Uiso 1 1 calc R . .
C30 C 0.62217(19) 0.67354(15) 0.52119(10) 0.0370(4) Uani 1 1 d . . .
H30A H 0.5782 0.7049 0.5563 0.044 Uiso 1 1 calc R . .
C31 C 0.62796(18) 0.70987(15) 0.44638(10) 0.0323(4) Uani 1 1 d . . .
C32 C 0.6942(2) 0.65675(18) 0.39742(11) 0.0410(4) Uani 1 1 d . . .
H32A H 0.6992 0.6796 0.3476 0.049 Uiso 1 1 calc R . .
C33 C 0.56635(17) 0.79629(15) 0.42097(9) 0.0316(4) Uani 1 1 d . . .
C34 C 0.4696(2) 0.82976(18) 0.45113(12) 0.0452(5) Uani 1 1 d . . .
H34A H 0.4321 0.7986 0.4935 0.054 Uiso 1 1 calc R . .
C35 C 0.4318(2) 0.91554(19) 0.41227(12) 0.0478(5) Uani 1 1 d . . .
H35A H 0.3668 0.9462 0.4266 0.057 Uiso 1 1 calc R . .
C36 C 0.49893(17) 0.95002(15) 0.35172(10) 0.0320(4) Uani 1 1 d . . .
C37 C 0.48546(17) 1.03724(14) 0.29913(10) 0.0308(4) Uani 1 1 d . . .
C38 C 0.57573(18) 1.07746(15) 0.24785(10) 0.0332(4) Uani 1 1 d . . .
H38A H 0.6478 1.0500 0.2476 0.040 Uiso 1 1 calc R . .
C39 C 0.55963(18) 1.15761(15) 0.19736(10) 0.0349(4) Uani 1 1 d . . .
H39A H 0.6209 1.1831 0.1637 0.042 Uiso 1 1 calc R . .
C40 C 0.45339(19) 1.20038(15) 0.19625(10) 0.0335(4) Uani 1 1 d . . .
C41 C 0.3631(2) 1.16235(16) 0.24804(11) 0.0384(4) Uani 1 1 d . . .
H41A H 0.2919 1.1909 0.2486 0.046 Uiso 1 1 calc R . .
C42 C 0.37949(19) 1.08252(16) 0.29839(11) 0.0366(4) Uani 1 1 d . . .
H42A H 0.3189 1.0582 0.3326 0.044 Uiso 1 1 calc R . .
C43 C 0.44604(19) 1.25174(15) 0.06206(10) 0.0350(4) Uani 1 1 d . . .
C44 C 0.41124(19) 1.13273(15) 0.02642(10) 0.0368(4) Uani 1 1 d . . .
H44A H 0.3814 1.0701 0.0554 0.044 Uiso 1 1 calc R . .
C45 C 0.42116(19) 1.10777(17) -0.05221(11) 0.0415(4) Uani 1 1 d . . .
H45A H 0.4021 1.0284 -0.0749 0.050 Uiso 1 1 calc R . .
C46 C 0.4589(2) 1.19898(19) -0.09741(11) 0.0451(5) Uani 1 1 d . . .
H46A H 0.4613 1.1813 -0.1508 0.054 Uiso 1 1 calc R . .
C47 C 0.4931(2) 1.31685(18) -0.06225(12) 0.0473(5) Uani 1 1 d . . .
H47A H 0.5181 1.3788 -0.0924 0.057 Uiso 1 1 calc R . .
C48 C 0.4908(2) 1.34407(16) 0.01743(11) 0.0421(4) Uani 1 1 d . . .
H48A H 0.5190 1.4239 0.0411 0.050 Uiso 1 1 calc R . .
C49 C 0.38408(17) 1.37258(14) 0.16562(10) 0.0314(4) Uani 1 1 d . . .
C50 C 0.28607(18) 1.39502(17) 0.11549(11) 0.0406(4) Uani 1 1 d . . .
H50A H 0.2526 1.3485 0.0662 0.049 Uiso 1 1 calc R . .
C51 C 0.2380(2) 1.4863(2) 0.13847(13) 0.0510(5) Uani 1 1 d . . .
H51A H 0.1736 1.5015 0.1040 0.061 Uiso 1 1 calc R . .
C52 C 0.2839(2) 1.55493(19) 0.21170(13) 0.0508(5) Uani 1 1 d . . .
H52A H 0.2500 1.6153 0.2271 0.061 Uiso 1 1 calc R . .
C53 C 0.3815(2) 1.53269(17) 0.26206(12) 0.0448(5) Uani 1 1 d . . .
H53A H 0.4134 1.5787 0.3116 0.054 Uiso 1 1 calc R . .
C54 C 0.43216(19) 1.44283(16) 0.23944(11) 0.0379(4) Uani 1 1 d . . .
H54A H 0.4983 1.4293 0.2735 0.045 Uiso 1 1 calc R . .
N1 N 1.10601(15) -0.26539(12) 0.87863(8) 0.0329(3) Uani 1 1 d . . .
N2 N 0.82969(17) 0.44004(15) 0.58460(9) 0.0433(4) Uani 1 1 d . . .
N3 N 0.75081(18) 0.57601(16) 0.41640(9) 0.0451(4) Uani 1 1 d . . .
N4 N 0.43503(17) 1.27921(13) 0.14259(8) 0.0384(4) Uani 1 1 d . . .
S1 S 0.61061(5) 0.87306(4) 0.34244(2) 0.03510(12) Uani 1 1 d . . .
S2 S 0.98357(5) 0.14671(4) 0.66294(3) 0.03800(12) 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
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'
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
C6 C1 C2 119.55(16) . . ?
C6 C1 N1 120.74(16) . . ?
C2 C1 N1 119.71(16) . . ?
C3 C2 C1 120.03(18) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 120.57(18) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.39(17) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 120.62(19) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C1 C6 C5 119.82(18) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C12 118.14(15) . . ?
C8 C7 N1 120.77(14) . . ?
C12 C7 N1 121.09(15) . . ?
C9 C8 C7 120.98(17) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C10 120.45(17) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 119.19(17) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C12 C11 C10 120.70(18) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C7 120.53(17) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
C14 C13 C18 118.14(15) . . ?
C14 C13 N1 122.83(15) . . ?
C18 C13 N1 119.01(15) . . ?
C15 C14 C13 120.26(16) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 121.96(16) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C17 C16 C15 117.28(15) . . ?
C17 C16 C19 121.96(15) . . ?
C15 C16 C19 120.74(15) . . ?
C18 C17 C16 121.29(15) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C13 121.07(15) . . ?
C17 C18 H18A 119.5 . . ?
C13 C18 H18A 119.5 . . ?
C20 C19 C16 128.78(16) . . ?
C20 C19 S2 110.08(13) . . ?
C16 C19 S2 121.10(13) . . ?
C19 C20 C21 113.48(17) . . ?
C19 C20 H20A 123.3 . . ?
C21 C20 H20A 123.3 . . ?
C22 C21 C20 113.71(16) . . ?
C22 C21 H21A 123.1 . . ?
C20 C21 H21A 123.1 . . ?
C21 C22 C24 126.88(16) . . ?
C21 C22 S2 110.27(13) . . ?
C24 C22 S2 122.56(14) . . ?
N2 C23 C24 125.02(17) . . ?
N2 C23 H23A 117.5 . . ?
C24 C23 H23A 117.5 . . ?
C23 C24 C25 116.29(17) . . ?
C23 C24 C22 122.50(16) . . ?
C25 C24 C22 121.01(17) . . ?
C26 C25 C24 119.54(18) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 119.67(17) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
N2 C27 C26 121.95(17) . . ?
N2 C27 C28 116.51(16) . . ?
C26 C27 C28 121.41(16) . . ?
N3 C28 C29 121.56(16) . . ?
N3 C28 C27 117.01(16) . . ?
C29 C28 C27 121.39(15) . . ?
C30 C29 C28 119.63(16) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C29 C30 C31 119.85(17) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C32 C31 C30 116.00(16) . . ?
C32 C31 C33 122.06(15) . . ?
C30 C31 C33 121.93(16) . . ?
N3 C32 C31 125.17(16) . . ?
N3 C32 H32A 117.4 . . ?
C31 C32 H32A 117.4 . . ?
C34 C33 C31 128.43(15) . . ?
C34 C33 S1 109.71(13) . . ?
C31 C33 S1 121.86(13) . . ?
C33 C34 C35 113.81(16) . . ?
C33 C34 H34A 123.1 . . ?
C35 C34 H34A 123.1 . . ?
C36 C35 C34 114.09(17) . . ?
C36 C35 H35A 123.0 . . ?
C34 C35 H35A 123.0 . . ?
C35 C36 C37 128.72(16) . . ?
C35 C36 S1 109.66(13) . . ?
C37 C36 S1 121.63(12) . . ?
C38 C37 C42 117.55(15) . . ?
C38 C37 C36 121.90(15) . . ?
C42 C37 C36 120.55(15) . . ?
C39 C38 C37 121.06(16) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C38 C39 C40 120.91(15) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C39 C40 C41 118.77(15) . . ?
C39 C40 N4 120.61(15) . . ?
C41 C40 N4 120.61(16) . . ?
C42 C41 C40 120.18(17) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C41 C42 C37 121.51(16) . . ?
C41 C42 H42A 119.2 . . ?
C37 C42 H42A 119.2 . . ?
C48 C43 C44 118.96(16) . . ?
C48 C43 N4 120.20(15) . . ?
C44 C43 N4 120.83(15) . . ?
C45 C44 C43 120.00(16) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.98(17) . . ?
C46 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C45 C46 C47 119.02(17) . . ?
C45 C46 H46A 120.5 . . ?
C47 C46 H46A 120.5 . . ?
C46 C47 C48 120.87(18) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C47 C48 C43 120.00(17) . . ?
C47 C48 H48A 120.0 . . ?
C43 C48 H48A 120.0 . . ?
C50 C49 C54 118.95(17) . . ?
C50 C49 N4 120.91(16) . . ?
C54 C49 N4 120.15(16) . . ?
C51 C50 C49 120.28(19) . . ?
C51 C50 H50A 119.9 . . ?
C49 C50 H50A 119.9 . . ?
C52 C51 C50 121.0(2) . . ?
C52 C51 H51A 119.5 . . ?
C50 C51 H51A 119.5 . . ?
C51 C52 C53 118.95(18) . . ?
C51 C52 H52A 120.5 . . ?
C53 C52 H52A 120.5 . . ?
C54 C53 C52 120.75(19) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C53 C54 C49 120.07(18) . . ?
C53 C54 H54A 120.0 . . ?
C49 C54 H54A 120.0 . . ?
C13 N1 C7 122.09(13) . . ?
C13 N1 C1 117.68(13) . . ?
C7 N1 C1 120.05(13) . . ?
C23 N2 C27 117.30(17) . . ?
C32 N3 C28 117.79(16) . . ?
C40 N4 C49 120.08(13) . . ?
C40 N4 C43 119.16(14) . . ?
C49 N4 C43 119.89(14) . . ?
C36 S1 C33 92.74(8) . . ?
C22 S2 C19 92.45(9) . . ?
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
C1 C6 1.390(3) . ?
C1 C2 1.392(2) . ?
C1 N1 1.435(2) . ?
C2 C3 1.390(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.383(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.392(2) . ?
C7 C12 1.400(2) . ?
C7 N1 1.417(2) . ?
C8 C9 1.379(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.385(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.396(2) . ?
C13 C18 1.398(2) . ?
C13 N1 1.417(2) . ?
C14 C15 1.384(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.398(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.394(2) . ?
C16 C19 1.470(2) . ?
C17 C18 1.382(2) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.367(2) . ?
C19 S2 1.7383(18) . ?
C20 C21 1.411(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.365(3) . ?
C21 H21A 0.9300 . ?
C22 C24 1.467(2) . ?
C22 S2 1.7310(17) . ?
C23 N2 1.333(2) . ?
C23 C24 1.395(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.396(2) . ?
C25 C26 1.377(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.387(3) . ?
C26 H26A 0.9300 . ?
C27 N2 1.349(2) . ?
C27 C28 1.479(3) . ?
C28 N3 1.347(2) . ?
C28 C29 1.397(3) . ?
C29 C30 1.373(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.403(2) . ?
C30 H30A 0.9300 . ?
C31 C32 1.394(2) . ?
C31 C33 1.456(2) . ?
C32 N3 1.330(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.364(2) . ?
C33 S1 1.7369(16) . ?
C34 C35 1.404(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.365(2) . ?
C35 H35A 0.9300 . ?
C36 C37 1.468(2) . ?
C36 S1 1.7333(17) . ?
C37 C38 1.398(2) . ?
C37 C42 1.403(2) . ?
C38 C39 1.385(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.386(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.400(2) . ?
C40 N4 1.417(2) . ?
C41 C42 1.381(2) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C48 1.394(2) . ?
C43 C44 1.394(2) . ?
C43 N4 1.425(2) . ?
C44 C45 1.386(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.380(3) . ?
C45 H45A 0.9300 . ?
C46 C47 1.380(3) . ?
C46 H46A 0.9300 . ?
C47 C48 1.388(3) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.388(3) . ?
C49 C54 1.394(2) . ?
C49 N4 1.424(2) . ?
C50 C51 1.382(3) . ?
C50 H50A 0.9300 . ?
C51 C52 1.377(3) . ?
C51 H51A 0.9300 . ?
C52 C53 1.386(3) . ?
C52 H52A 0.9300 . ?
C53 C54 1.384(3) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26945333
