#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007619.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_7007619
loop_
_publ_author_name
'Cheng, Yanxiang'
'Doyle, David J.'
'Hitchcock, Peter B.'
'Lappert, Michael F.'
_publ_section_title
;
 The beta-dialdiminato ligand [{N(C6H3Pri(2)-2,6)C(H)}2CPh]-: the
 conjugate acid and Li, Al, Ga and In derivatives.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4449
_journal_page_last               4460
_journal_paper_doi               10.1039/b607782j
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C66 H82 Cl2 In2 N4 S1'
_chemical_formula_sum            'C66 H82 Cl2 In2 N4 S'
_chemical_formula_weight         1263.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-04-16T11:35:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.491(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6868(2)
_cell_length_b                   12.9207(2)
_cell_length_c                   26.4950(4)
_cell_measurement_reflns_used    39713
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     6268.90(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.138155E-1
_diffrn_orient_matrix_UB_12      0.727062E-1
_diffrn_orient_matrix_UB_13      -0.106706E-1
_diffrn_orient_matrix_UB_21      -0.26624E-2
_diffrn_orient_matrix_UB_22      0.175209E-1
_diffrn_orient_matrix_UB_23      0.36343E-1
_diffrn_orient_matrix_UB_31      0.527646E-1
_diffrn_orient_matrix_UB_32      0.199209E-1
_diffrn_orient_matrix_UB_33      0.69804E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47347
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         3.74
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.7739
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+10.7049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                9635
_reflns_number_total             11596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607782j.txt
_cod_data_source_block           (12)-apr1704
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C66 H82 Cl2 In2 N4 S1'
_cod_database_code               7007619
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.244096(11) 0.557980(16) 0.306366(8) 0.01869(6) Uani 1 1 d . . .
In2 In 0.220771(11) 0.793984(17) 0.376225(8) 0.02180(7) Uani 1 1 d . . .
Cl1 Cl 0.11627(4) 0.56941(7) 0.28882(4) 0.0393(2) Uani 1 1 d . . .
Cl2 Cl 0.18090(5) 0.87548(8) 0.29609(3) 0.0401(2) Uani 1 1 d . . .
S S 0.30397(5) 0.65553(7) 0.37818(3) 0.0312(2) Uani 1 1 d . . .
N1 N 0.27837(13) 0.39915(18) 0.31384(9) 0.0180(5) Uani 1 1 d . . .
N2 N 0.28206(13) 0.56148(18) 0.23524(9) 0.0190(5) Uani 1 1 d . . .
N3 N 0.12958(13) 0.79829(19) 0.41387(9) 0.0199(5) Uani 1 1 d . . .
N4 N 0.27574(13) 0.90047(19) 0.43307(9) 0.0186(5) Uani 1 1 d . . .
C1 C 0.28628(15) 0.3419(2) 0.27439(11) 0.0181(6) Uani 1 1 d . . .
H1 H 0.2924 0.2698 0.2809 0.022 Uiso 1 1 calc R . .
C2 C 0.28691(16) 0.3736(2) 0.22382(11) 0.0199(7) Uani 1 1 d . . .
C3 C 0.29034(15) 0.4772(2) 0.20882(11) 0.0191(6) Uani 1 1 d . . .
H3 H 0.2999 0.4882 0.1753 0.023 Uiso 1 1 calc R . .
C4 C 0.29214(17) 0.2910(2) 0.18531(12) 0.0246(7) Uani 1 1 d . . .
C5 C 0.2532(2) 0.1997(3) 0.18495(14) 0.0362(9) Uani 1 1 d . . .
H5 H 0.2222 0.1904 0.209 0.043 Uiso 1 1 calc R . .
C6 C 0.2588(3) 0.1212(3) 0.14982(17) 0.0528(12) Uani 1 1 d . . .
H6 H 0.232 0.0589 0.1504 0.063 Uiso 1 1 calc R . .
C7 C 0.3027(3) 0.1337(4) 0.11441(16) 0.0555(13) Uani 1 1 d . . .
H7 H 0.3059 0.0805 0.0902 0.067 Uiso 1 1 calc R . .
C8 C 0.3420(2) 0.2232(3) 0.11427(14) 0.0495(11) Uani 1 1 d . . .
H8 H 0.3726 0.2317 0.0899 0.059 Uiso 1 1 calc R . .
C9 C 0.33752(19) 0.3017(3) 0.14937(12) 0.0346(8) Uani 1 1 d . . .
H9 H 0.3654 0.3631 0.149 0.041 Uiso 1 1 calc R . .
C10 C 0.28826(16) 0.3518(2) 0.36436(11) 0.0195(6) Uani 1 1 d . . .
C11 C 0.35268(17) 0.3730(2) 0.39999(12) 0.0226(7) Uani 1 1 d . . .
C12 C 0.35967(19) 0.3314(3) 0.44949(12) 0.0317(8) Uani 1 1 d . . .
H12 H 0.4026 0.3447 0.4746 0.038 Uiso 1 1 calc R . .
C13 C 0.3049(2) 0.2713(3) 0.46228(13) 0.0351(9) Uani 1 1 d . . .
H13 H 0.3103 0.2443 0.4962 0.042 Uiso 1 1 calc R . .
C14 C 0.24263(19) 0.2502(3) 0.42657(13) 0.0308(8) Uani 1 1 d . . .
H14 H 0.2059 0.2077 0.436 0.037 Uiso 1 1 calc R . .
C15 C 0.23225(17) 0.2900(2) 0.37672(12) 0.0234(7) Uani 1 1 d . . .
C16 C 0.41406(17) 0.4354(3) 0.38484(12) 0.0265(7) Uani 1 1 d . . .
H16 H 0.3906 0.4893 0.3599 0.032 Uiso 1 1 calc R . .
C17 C 0.46080(18) 0.3681(3) 0.35655(14) 0.0348(8) Uani 1 1 d . . .
H17A H 0.4996 0.4104 0.347 0.052 Uiso 1 1 calc R . .
H17B H 0.4301 0.3392 0.3254 0.052 Uiso 1 1 calc R . .
H17C H 0.4826 0.3116 0.3791 0.052 Uiso 1 1 calc R . .
C18 C 0.46210(19) 0.4925(3) 0.42971(14) 0.0401(9) Uani 1 1 d . . .
H18A H 0.5 0.5313 0.4171 0.06 Uiso 1 1 calc R . .
H18B H 0.4851 0.4423 0.4557 0.06 Uiso 1 1 calc R . .
H18C H 0.432 0.5405 0.4452 0.06 Uiso 1 1 calc R . .
C19 C 0.16153(17) 0.2674(3) 0.33904(13) 0.0275(7) Uani 1 1 d . . .
H19 H 0.1633 0.3045 0.3062 0.033 Uiso 1 1 calc R . .
C20 C 0.09552(19) 0.3077(3) 0.35895(15) 0.0437(10) Uani 1 1 d . . .
H20A H 0.0508 0.2925 0.3337 0.066 Uiso 1 1 calc R . .
H20B H 0.1001 0.3827 0.3642 0.066 Uiso 1 1 calc R . .
H20C H 0.0933 0.2739 0.3917 0.066 Uiso 1 1 calc R . .
C21 C 0.1547(2) 0.1517(3) 0.32711(17) 0.0541(11) Uani 1 1 d . . .
H21A H 0.1089 0.1385 0.3025 0.081 Uiso 1 1 calc R . .
H21B H 0.1546 0.1131 0.359 0.081 Uiso 1 1 calc R . .
H21C H 0.196 0.1292 0.3122 0.081 Uiso 1 1 calc R . .
C22 C 0.30121(16) 0.6597(2) 0.21529(11) 0.0204(7) Uani 1 1 d . . .
C23 C 0.37327(17) 0.6940(2) 0.23089(12) 0.0233(7) Uani 1 1 d . . .
C24 C 0.39114(19) 0.7899(3) 0.21272(13) 0.0314(8) Uani 1 1 d . . .
H24 H 0.4399 0.8147 0.2221 0.038 Uiso 1 1 calc R . .
C25 C 0.3393(2) 0.8493(3) 0.18149(13) 0.0347(8) Uani 1 1 d . . .
H25 H 0.3524 0.9148 0.1698 0.042 Uiso 1 1 calc R . .
C26 C 0.2687(2) 0.8145(3) 0.16711(13) 0.0317(8) Uani 1 1 d . . .
H26 H 0.2334 0.8568 0.1458 0.038 Uiso 1 1 calc R . .
C27 C 0.24785(17) 0.7182(2) 0.18331(11) 0.0235(7) Uani 1 1 d . . .
C28 C 0.43193(17) 0.6280(3) 0.26467(13) 0.0320(8) Uani 1 1 d . . .
H28 H 0.4059 0.5735 0.2809 0.038 Uiso 1 1 calc R . .
C29 C 0.4790(2) 0.6873(4) 0.30788(17) 0.0607(13) Uani 1 1 d . . .
H29A H 0.5149 0.6405 0.3281 0.091 Uiso 1 1 calc R . .
H29B H 0.4482 0.717 0.3301 0.091 Uiso 1 1 calc R . .
H29C H 0.5043 0.7431 0.2935 0.091 Uiso 1 1 calc R . .
C30 C 0.4778(3) 0.5722(4) 0.23162(18) 0.0687(15) Uani 1 1 d . . .
H30A H 0.4457 0.534 0.2041 0.103 Uiso 1 1 calc R . .
H30B H 0.5111 0.5237 0.2531 0.103 Uiso 1 1 calc R . .
H30C H 0.5063 0.6229 0.2164 0.103 Uiso 1 1 calc R . .
C31 C 0.17120(18) 0.6763(3) 0.16383(13) 0.0335(8) Uani 1 1 d . . .
H31 H 0.1619 0.6225 0.1889 0.04 Uiso 1 1 calc R . .
C32 C 0.1117(2) 0.7581(4) 0.16055(15) 0.0496(11) Uani 1 1 d . . .
H32A H 0.0638 0.7261 0.1481 0.074 Uiso 1 1 calc R . .
H32B H 0.1197 0.8128 0.1367 0.074 Uiso 1 1 calc R . .
H32C H 0.1132 0.7879 0.1948 0.074 Uiso 1 1 calc R . .
C33 C 0.1661(2) 0.6229(3) 0.11179(15) 0.0435(10) Uani 1 1 d . . .
H33A H 0.1165 0.5959 0.1 0.065 Uiso 1 1 calc R . .
H33B H 0.2011 0.5657 0.1154 0.065 Uiso 1 1 calc R . .
H33C H 0.1772 0.6728 0.0866 0.065 Uiso 1 1 calc R . .
C34 C 0.11773(16) 0.8801(2) 0.44070(11) 0.0206(7) Uani 1 1 d . . .
H34 H 0.0709 0.8832 0.4495 0.025 Uiso 1 1 calc R . .
C35 C 0.16441(16) 0.9638(2) 0.45821(11) 0.0187(6) Uani 1 1 d . . .
C36 C 0.23945(16) 0.9648(2) 0.45758(11) 0.0184(6) Uani 1 1 d . . .
H36 H 0.2674 1.0179 0.4771 0.022 Uiso 1 1 calc R . .
C37 C 0.13341(16) 1.0535(2) 0.48222(11) 0.0204(7) Uani 1 1 d . . .
C38 C 0.17197(17) 1.1042(2) 0.52556(12) 0.0253(7) Uani 1 1 d . . .
H38 H 0.2185 1.0789 0.542 0.03 Uiso 1 1 calc R . .
C39 C 0.14360(19) 1.1912(3) 0.54513(13) 0.0337(8) Uani 1 1 d . . .
H39 H 0.1711 1.2253 0.5744 0.04 Uiso 1 1 calc R . .
C40 C 0.0757(2) 1.2285(3) 0.52240(14) 0.0363(9) Uani 1 1 d . . .
H40 H 0.0563 1.2882 0.5358 0.044 Uiso 1 1 calc R . .
C41 C 0.03623(19) 1.1781(3) 0.47999(15) 0.0365(9) Uani 1 1 d . . .
H41 H -0.0109 1.2028 0.4644 0.044 Uiso 1 1 calc R . .
C42 C 0.06469(17) 1.0915(2) 0.45980(13) 0.0274(7) Uani 1 1 d . . .
H42 H 0.037 1.0579 0.4304 0.033 Uiso 1 1 calc R . .
C43 C 0.07364(16) 0.7195(2) 0.40335(12) 0.0217(7) Uani 1 1 d . . .
C44 C 0.08517(17) 0.6259(2) 0.43051(12) 0.0254(7) Uani 1 1 d . . .
C45 C 0.03156(18) 0.5496(3) 0.41902(14) 0.0334(8) Uani 1 1 d . . .
H45 H 0.0379 0.4856 0.437 0.04 Uiso 1 1 calc R . .
C46 C -0.0308(2) 0.5660(3) 0.38176(15) 0.0394(9) Uani 1 1 d . . .
H46 H -0.067 0.5135 0.3744 0.047 Uiso 1 1 calc R . .
C47 C -0.04031(18) 0.6583(3) 0.35539(14) 0.0354(9) Uani 1 1 d . . .
H47 H -0.0833 0.6684 0.3299 0.042 Uiso 1 1 calc R . .
C48 C 0.01119(17) 0.7372(3) 0.36502(13) 0.0279(8) Uani 1 1 d . . .
C49 C 0.15207(18) 0.6063(3) 0.47235(13) 0.0293(8) Uani 1 1 d . . .
H49 H 0.1888 0.6609 0.4691 0.035 Uiso 1 1 calc R . .
C50 C 0.1335(3) 0.6176(5) 0.52503(16) 0.0748(17) Uani 1 1 d . . .
H50A H 0.1774 0.6051 0.5515 0.112 Uiso 1 1 calc R . .
H50B H 0.0957 0.5672 0.5288 0.112 Uiso 1 1 calc R . .
H50C H 0.1155 0.6878 0.5289 0.112 Uiso 1 1 calc R . .
C51 C 0.1878(2) 0.5020(3) 0.46775(16) 0.0482(10) Uani 1 1 d . . .
H51A H 0.2307 0.4946 0.4956 0.072 Uiso 1 1 calc R . .
H51B H 0.2029 0.4977 0.4345 0.072 Uiso 1 1 calc R . .
H51C H 0.1528 0.4466 0.4702 0.072 Uiso 1 1 calc R . .
C52 C -0.00097(18) 0.8367(3) 0.33416(13) 0.0315(8) Uani 1 1 d . . .
H52 H 0.0445 0.8791 0.3433 0.038 Uiso 1 1 calc R . .
C53 C -0.0146(2) 0.8155(3) 0.27643(14) 0.0468(10) Uani 1 1 d . . .
H53A H -0.0218 0.8811 0.2576 0.07 Uiso 1 1 calc R . .
H53B H -0.0583 0.7723 0.2666 0.07 Uiso 1 1 calc R . .
H53C H 0.0276 0.7793 0.268 0.07 Uiso 1 1 calc R . .
C54 C -0.0639(2) 0.9003(3) 0.34726(16) 0.0460(10) Uani 1 1 d . . .
H54A H -0.0699 0.964 0.3268 0.069 Uiso 1 1 calc R . .
H54B H -0.0531 0.9179 0.384 0.069 Uiso 1 1 calc R . .
H54C H -0.1091 0.8598 0.3394 0.069 Uiso 1 1 calc R . .
C55 C 0.35393(16) 0.8982(2) 0.44667(12) 0.0202(7) Uani 1 1 d . . .
C56 C 0.39513(17) 0.9371(2) 0.41191(12) 0.0241(7) Uani 1 1 d . . .
C57 C 0.47075(18) 0.9248(3) 0.42440(14) 0.0324(8) Uani 1 1 d . . .
H57 H 0.4997 0.9508 0.4015 0.039 Uiso 1 1 calc R . .
C58 C 0.50456(18) 0.8761(3) 0.46893(14) 0.0364(9) Uani 1 1 d . . .
H58 H 0.5561 0.8682 0.4765 0.044 Uiso 1 1 calc R . .
C59 C 0.46302(18) 0.8389(3) 0.50261(14) 0.0340(8) Uani 1 1 d . . .
H59 H 0.4866 0.8055 0.5334 0.041 Uiso 1 1 calc R . .
C60 C 0.38737(17) 0.8490(3) 0.49253(12) 0.0260(7) Uani 1 1 d . . .
C61 C 0.36018(18) 0.9935(3) 0.36320(13) 0.0293(8) Uani 1 1 d . . .
H61 H 0.3064 0.9962 0.3619 0.035 Uiso 1 1 calc R . .
C62 C 0.3726(2) 0.9365(3) 0.31504(14) 0.0415(9) Uani 1 1 d . . .
H62A H 0.3491 0.9748 0.2843 0.062 Uiso 1 1 calc R . .
H62B H 0.3514 0.8669 0.3142 0.062 Uiso 1 1 calc R . .
H62C H 0.4251 0.9312 0.3158 0.062 Uiso 1 1 calc R . .
C63 C 0.3877(2) 1.1041(3) 0.36354(15) 0.0403(9) Uani 1 1 d . . .
H63A H 0.3642 1.1389 0.3317 0.06 Uiso 1 1 calc R . .
H63B H 0.4408 1.1037 0.366 0.06 Uiso 1 1 calc R . .
H63C H 0.3761 1.141 0.3932 0.06 Uiso 1 1 calc R . .
C64 C 0.34410(18) 0.8057(3) 0.53087(13) 0.0306(8) Uani 1 1 d . . .
H64 H 0.2912 0.8198 0.5169 0.037 Uiso 1 1 calc R . .
C65 C 0.3652(2) 0.8617(3) 0.58289(14) 0.0440(10) Uani 1 1 d . . .
H65A H 0.3368 0.8334 0.607 0.066 Uiso 1 1 calc R . .
H65B H 0.355 0.9358 0.578 0.066 Uiso 1 1 calc R . .
H65C H 0.4174 0.8517 0.5968 0.066 Uiso 1 1 calc R . .
C66 C 0.3535(2) 0.6886(3) 0.53701(14) 0.0412(9) Uani 1 1 d . . .
H66A H 0.3248 0.6635 0.5617 0.062 Uiso 1 1 calc R . .
H66B H 0.4051 0.6723 0.5496 0.062 Uiso 1 1 calc R . .
H66C H 0.3364 0.655 0.5036 0.062 Uiso 1 1 calc R . .
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 0 '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'
In In -0.7276 1.31 '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
N2 In1 N1 87.50(9) . . ?
N2 In1 Cl1 109.08(7) . . ?
N1 In1 Cl1 110.59(7) . . ?
N2 In1 S 120.60(7) . . ?
N1 In1 S 110.48(7) . . ?
Cl1 In1 S 115.16(3) . . ?
N3 In2 N4 88.31(9) . . ?
N3 In2 Cl2 105.69(7) . . ?
N4 In2 Cl2 111.57(7) . . ?
N3 In2 S 126.22(7) . . ?
N4 In2 S 104.43(7) . . ?
Cl2 In2 S 116.54(3) . . ?
In2 S In1 100.47(3) . . ?
C1 N1 C10 118.9(2) . . ?
C1 N1 In1 122.95(19) . . ?
C10 N1 In1 118.01(18) . . ?
C3 N2 C22 117.8(2) . . ?
C3 N2 In1 122.9(2) . . ?
C22 N2 In1 119.28(18) . . ?
C34 N3 C43 118.5(2) . . ?
C34 N3 In2 120.5(2) . . ?
C43 N3 In2 120.27(18) . . ?
C36 N4 C55 119.1(2) . . ?
C36 N4 In2 121.83(19) . . ?
C55 N4 In2 119.01(18) . . ?
N1 C1 C2 128.3(3) . . ?
C3 C2 C1 124.0(3) . . ?
C3 C2 C4 118.4(3) . . ?
C1 C2 C4 117.3(3) . . ?
N2 C3 C2 128.4(3) . . ?
C5 C4 C9 117.8(3) . . ?
C5 C4 C2 120.5(3) . . ?
C9 C4 C2 121.6(3) . . ?
C4 C5 C6 121.0(4) . . ?
C7 C6 C5 120.3(4) . . ?
C8 C7 C6 119.6(4) . . ?
C7 C8 C9 120.7(4) . . ?
C8 C9 C4 120.5(4) . . ?
C11 C10 C15 122.3(3) . . ?
C11 C10 N1 118.3(3) . . ?
C15 C10 N1 119.4(3) . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 C16 121.1(3) . . ?
C10 C11 C16 121.2(3) . . ?
C13 C12 C11 120.7(3) . . ?
C14 C13 C12 120.7(3) . . ?
C13 C14 C15 121.2(3) . . ?
C14 C15 C10 117.4(3) . . ?
C14 C15 C19 119.4(3) . . ?
C10 C15 C19 123.2(3) . . ?
C11 C16 C18 114.1(3) . . ?
C11 C16 C17 111.3(3) . . ?
C18 C16 C17 110.5(3) . . ?
C15 C19 C20 111.4(3) . . ?
C15 C19 C21 110.5(3) . . ?
C20 C19 C21 111.4(3) . . ?
C27 C22 C23 122.5(3) . . ?
C27 C22 N2 119.9(3) . . ?
C23 C22 N2 117.6(3) . . ?
C24 C23 C22 117.5(3) . . ?
C24 C23 C28 120.3(3) . . ?
C22 C23 C28 122.1(3) . . ?
C25 C24 C23 121.0(3) . . ?
C26 C25 C24 120.5(3) . . ?
C25 C26 C27 121.1(3) . . ?
C22 C27 C26 117.4(3) . . ?
C22 C27 C31 121.6(3) . . ?
C26 C27 C31 121.0(3) . . ?
C29 C28 C30 111.6(3) . . ?
C29 C28 C23 113.7(3) . . ?
C30 C28 C23 110.3(3) . . ?
C27 C31 C32 113.5(3) . . ?
C27 C31 C33 110.6(3) . . ?
C32 C31 C33 110.4(3) . . ?
N3 C34 C35 129.4(3) . . ?
C36 C35 C34 123.9(3) . . ?
C36 C35 C37 118.0(3) . . ?
C34 C35 C37 117.9(3) . . ?
N4 C36 C35 127.6(3) . . ?
C38 C37 C42 117.9(3) . . ?
C38 C37 C35 122.4(3) . . ?
C42 C37 C35 119.7(3) . . ?
C39 C38 C37 121.1(3) . . ?
C40 C39 C38 120.5(3) . . ?
C41 C40 C39 119.1(3) . . ?
C40 C41 C42 120.7(3) . . ?
C41 C42 C37 120.7(3) . . ?
C44 C43 C48 122.2(3) . . ?
C44 C43 N3 118.5(3) . . ?
C48 C43 N3 119.3(3) . . ?
C45 C44 C43 117.8(3) . . ?
C45 C44 C49 119.5(3) . . ?
C43 C44 C49 122.6(3) . . ?
C46 C45 C44 120.9(3) . . ?
C47 C46 C45 120.0(3) . . ?
C46 C47 C48 121.8(3) . . ?
C47 C48 C43 117.3(3) . . ?
C47 C48 C52 119.9(3) . . ?
C43 C48 C52 122.8(3) . . ?
C50 C49 C44 110.6(3) . . ?
C50 C49 C51 110.2(3) . . ?
C44 C49 C51 113.6(3) . . ?
C48 C52 C53 111.5(3) . . ?
C48 C52 C54 111.9(3) . . ?
C53 C52 C54 110.0(3) . . ?
C60 C55 C56 121.4(3) . . ?
C60 C55 N4 118.9(3) . . ?
C56 C55 N4 119.5(3) . . ?
C57 C56 C55 117.7(3) . . ?
C57 C56 C61 120.1(3) . . ?
C55 C56 C61 122.1(3) . . ?
C58 C57 C56 121.8(3) . . ?
C57 C58 C59 119.5(3) . . ?
C58 C59 C60 121.6(3) . . ?
C59 C60 C55 118.0(3) . . ?
C59 C60 C64 119.4(3) . . ?
C55 C60 C64 122.6(3) . . ?
C56 C61 C63 111.1(3) . . ?
C56 C61 C62 111.6(3) . . ?
C63 C61 C62 110.5(3) . . ?
C60 C64 C66 111.7(3) . . ?
C60 C64 C65 110.4(3) . . ?
C66 C64 C65 111.6(3) . . ?
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
In1 N2 2.142(2) . ?
In1 N1 2.147(2) . ?
In1 Cl1 2.3454(8) . ?
In1 S 2.3691(8) . ?
In2 N3 2.140(2) . ?
In2 N4 2.145(2) . ?
In2 Cl2 2.3540(9) . ?
In2 S 2.3640(8) . ?
N1 C1 1.313(4) . ?
N1 C10 1.450(4) . ?
N2 C3 1.320(4) . ?
N2 C22 1.447(4) . ?
N3 C34 1.317(4) . ?
N3 C43 1.446(4) . ?
N4 C36 1.322(4) . ?
N4 C55 1.434(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.402(4) . ?
C2 C4 1.493(4) . ?
C4 C5 1.385(5) . ?
C4 C9 1.402(5) . ?
C5 C6 1.394(5) . ?
C6 C7 1.375(6) . ?
C7 C8 1.370(6) . ?
C8 C9 1.390(5) . ?
C10 C11 1.401(4) . ?
C10 C15 1.406(4) . ?
C11 C12 1.399(4) . ?
C11 C16 1.520(4) . ?
C12 C13 1.379(5) . ?
C13 C14 1.373(5) . ?
C14 C15 1.394(4) . ?
C15 C19 1.517(4) . ?
C16 C18 1.529(4) . ?
C16 C17 1.530(4) . ?
C19 C20 1.527(5) . ?
C19 C21 1.528(5) . ?
C22 C27 1.395(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.394(4) . ?
C23 C28 1.529(4) . ?
C24 C25 1.376(5) . ?
C25 C26 1.374(5) . ?
C26 C27 1.397(4) . ?
C27 C31 1.522(4) . ?
C28 C29 1.507(5) . ?
C28 C30 1.524(5) . ?
C31 C32 1.524(5) . ?
C31 C33 1.528(5) . ?
C34 C35 1.408(4) . ?
C35 C36 1.406(4) . ?
C35 C37 1.494(4) . ?
C37 C38 1.392(4) . ?
C37 C42 1.393(4) . ?
C38 C39 1.386(4) . ?
C39 C40 1.379(5) . ?
C40 C41 1.379(5) . ?
C41 C42 1.391(5) . ?
C43 C44 1.402(4) . ?
C43 C48 1.405(4) . ?
C44 C45 1.395(5) . ?
C44 C49 1.518(4) . ?
C45 C46 1.385(5) . ?
C46 C47 1.376(5) . ?
C47 C48 1.390(5) . ?
C48 C52 1.516(5) . ?
C49 C50 1.511(5) . ?
C49 C51 1.519(5) . ?
C52 C53 1.525(5) . ?
C52 C54 1.531(5) . ?
C55 C60 1.403(4) . ?
C55 C56 1.406(4) . ?
C56 C57 1.395(4) . ?
C56 C61 1.513(4) . ?
C57 C58 1.375(5) . ?
C58 C59 1.381(5) . ?
C59 C60 1.391(4) . ?
C60 C64 1.525(4) . ?
C61 C63 1.518(5) . ?
C61 C62 1.531(5) . ?
C64 C66 1.527(5) . ?
C64 C65 1.537(5) . ?
