#------------------------------------------------------------------------------
#$Date: 2020-01-05 16:29:31 +0200 (Sun, 05 Jan 2020) $
#$Revision: 246605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703238.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_7703238
loop_
_publ_author_name
'Desat, Marcella E.'
'Kretschmer, Robert'
_publ_section_title
;
 Facile oxidative addition of O₂ and S₈ by an indium
 bis(carbene) analogue.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17718
_journal_page_last               17722
_journal_paper_doi               10.1039/c9dt04481g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C72 H104 In4 N8 S4, 2[C7H8], 1[C4H8O]'
_chemical_formula_sum            'C104 H144 In4 N8 O S4'
_chemical_formula_weight         2109.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.9261(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.22393(14)
_cell_length_b                   24.1502(2)
_cell_length_c                   23.9945(2)
_cell_measurement_reflns_used    12819
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.0000
_cell_measurement_theta_min      4.0410
_cell_volume                     9230.89(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 121.00   0.50   10.00    --   45.40  19.00 -60.00  208
  2  ω    -24.00  69.00   0.50   10.00    --   45.40 -57.00 120.00  186
  3  ω     32.00 128.00   0.50   30.00    --  104.50 -30.00  30.00  192
  4  ω     82.00 173.00   0.50   30.00    --  104.50  45.00-150.00  182
  5  ω     82.00 173.00   0.50   30.00    --  104.50  45.00 120.00  182
  6  ω     36.00 127.00   0.50   30.00    --  104.50 -45.00-180.00  182
  7  ω     32.00 128.00   0.50   30.00    --  104.50 -30.00-180.00  192
  8  ω     36.00 101.00   0.50   30.00    --  104.50 -45.00  60.00  130
  9  ω    143.00 177.00   0.50   30.00    --  104.50  30.00-120.00   68
 10  ω     28.00  50.50   0.50   30.00    --  104.50 -94.00-180.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV-50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26078
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.065
_diffrn_reflns_theta_min         3.324
_exptl_absorpt_coefficient_mu    9.144
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7283
_reflns_number_total             9159
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04481g2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        9230.90(15)
_cod_database_code               7703238
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C31(H31), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C21(H21), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 600 electrons were
found in a volume of 2416Å^3 in 1 void per unit cell.
This is consistent with the presence of 2[C7H8] and 1[C4H8O]
per Formula Unit which account for 560 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method
'Crystal mounted in mineral oil using MiTenGen loops'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_twin_special_details
;
Component 2 rotated by 5.1344° 
 around [-0.00 -0.96 0.29] (reciprocal) or [0.08 -0.95 0.30] (direct)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
In1 In 0.58367(2) 0.21247(2) 0.49168(2) 0.03249(5) Uani 1 1 d .
In2 In 0.71602(2) 0.34049(2) 0.54340(2) 0.03014(5) Uani 1 1 d .
S1 S 0.67262(4) 0.25244(3) 0.57393(3) 0.03570(15) Uani 1 1 d .
S2 S 0.63462(4) 0.14235(3) 0.43742(3) 0.03513(15) Uani 1 1 d .
N1 N 0.47009(14) 0.18305(10) 0.51575(12) 0.0418(6) Uani 1 1 d .
N2 N 0.51439(15) 0.27914(10) 0.44541(12) 0.0459(6) Uani 1 1 d .
N3 N 0.65076(14) 0.36545(10) 0.46141(10) 0.0371(5) Uani 1 1 d .
N4 N 0.66813(13) 0.41189(9) 0.58288(10) 0.0351(5) Uani 1 1 d .
C1 C 0.45718(18) 0.12511(13) 0.52666(15) 0.0456(8) Uani 1 1 d .
C2 C 0.4994(2) 0.10028(14) 0.57666(15) 0.0508(8) Uani 1 1 d .
C3 C 0.4850(3) 0.04412(15) 0.58463(18) 0.0644(11) Uani 1 1 d .
H3 H 0.513888 0.026400 0.618034 0.077 Uiso 1 1 calc R
C4 C 0.4304(3) 0.01371(17) 0.5457(2) 0.0785(15) Uani 1 1 d .
H4 H 0.420814 -0.024283 0.552519 0.094 Uiso 1 1 calc R
C5 C 0.3894(3) 0.03890(17) 0.4965(2) 0.0688(12) Uani 1 1 d .
H5 H 0.351325 0.017864 0.469698 0.083 Uiso 1 1 calc R
C6 C 0.4028(2) 0.09454(15) 0.48515(17) 0.0548(9) Uani 1 1 d .
C7 C 0.3609(2) 0.11979(19) 0.42873(19) 0.0670(11) Uani 1 1 d .
H7 H 0.377381 0.159705 0.428988 0.080 Uiso 1 1 calc R
C8 C 0.3906(2) 0.09194(19) 0.37907(18) 0.0689(11) Uani 1 1 d .
H8A H 0.451974 0.093526 0.384940 0.103 Uiso 1 1 calc GR
H8B H 0.366505 0.111191 0.343778 0.103 Uiso 1 1 calc GR
H8C H 0.372314 0.053191 0.376548 0.103 Uiso 1 1 calc GR
C9 C 0.2641(3) 0.1169(3) 0.4206(3) 0.116(2) Uani 1 1 d .
H9A H 0.245965 0.078206 0.416148 0.174 Uiso 1 1 calc GR
H9B H 0.239054 0.137857 0.386579 0.174 Uiso 1 1 calc GR
H9C H 0.246002 0.132894 0.453818 0.174 Uiso 1 1 calc GR
C10 C 0.5602(2) 0.13162(15) 0.62140(15) 0.0529(8) Uani 1 1 d .
H10 H 0.560730 0.170979 0.608523 0.064 Uiso 1 1 calc R
C11 C 0.5305(3) 0.1316(2) 0.67860(18) 0.0783(13) Uani 1 1 d .
H11A H 0.473273 0.146357 0.673286 0.117 Uiso 1 1 calc GR
H11B H 0.568076 0.154794 0.705802 0.117 Uiso 1 1 calc GR
H11C H 0.531220 0.093655 0.693148 0.117 Uiso 1 1 calc GR
C12 C 0.6494(3) 0.10938(17) 0.62678(19) 0.0681(10) Uani 1 1 d .
H12A H 0.651267 0.070861 0.639816 0.102 Uiso 1 1 calc GR
H12B H 0.687739 0.131842 0.654235 0.102 Uiso 1 1 calc GR
H12C H 0.666369 0.111139 0.589748 0.102 Uiso 1 1 calc GR
C13 C 0.41238(18) 0.21978(15) 0.52341(17) 0.0540(9) Uani 1 1 d .
C14 C 0.4091(2) 0.27417(16) 0.5042(2) 0.0673(11) Uani 1 1 d .
H14 H 0.372439 0.297551 0.519986 0.081 Uiso 1 1 calc R
C15 C 0.4509(2) 0.30024(15) 0.4654(2) 0.0667(11) Uani 1 1 d .
C16 C 0.4165(3) 0.3568(2) 0.4452(3) 0.117(2) Uani 1 1 d .
H16A H 0.461676 0.384252 0.452601 0.175 Uiso 1 1 calc GR
H16B H 0.371822 0.367234 0.465507 0.175 Uiso 1 1 calc GR
H16C H 0.393723 0.355310 0.404338 0.175 Uiso 1 1 calc GR
C17 C 0.3443(2) 0.20247(18) 0.5556(2) 0.0741(13) Uani 1 1 d .
H17A H 0.312279 0.171541 0.535804 0.111 Uiso 1 1 calc GR
H17B H 0.306626 0.233798 0.557616 0.111 Uiso 1 1 calc GR
H17C H 0.370281 0.190932 0.594076 0.111 Uiso 1 1 calc GR
C18 C 0.5469(2) 0.30478(14) 0.39836(15) 0.0493(8) Uani 1 1 d .
H18A H 0.511126 0.336810 0.383894 0.059 Uiso 1 1 calc R
H18B H 0.543418 0.277643 0.367075 0.059 Uiso 1 1 calc R
C19 C 0.63795(18) 0.32437(12) 0.41580(13) 0.0405(6) Uani 1 1 d .
H19A H 0.674012 0.291882 0.428160 0.049 Uiso 1 1 calc R
H19B H 0.656273 0.340446 0.382196 0.049 Uiso 1 1 calc R
C20 C 0.63374(18) 0.41915(13) 0.45077(14) 0.0433(7) Uani 1 1 d .
C21 C 0.63191(19) 0.45948(13) 0.49219(14) 0.0457(7) Uani 1 1 d .
H21 H 0.623133 0.496053 0.477709 0.055 Uiso 1 1 calc R
C22 C 0.64081(18) 0.45563(12) 0.55205(14) 0.0418(7) Uani 1 1 d .
C23 C 0.6155(2) 0.50742(14) 0.57981(16) 0.0547(9) Uani 1 1 d .
H23A H 0.614777 0.499885 0.619848 0.082 Uiso 1 1 calc GR
H23B H 0.559423 0.518981 0.560520 0.082 Uiso 1 1 calc GR
H23C H 0.655887 0.537011 0.577084 0.082 Uiso 1 1 calc GR
C24 C 0.6136(2) 0.43881(14) 0.38971(15) 0.0547(8) Uani 1 1 d .
H24A H 0.660034 0.429217 0.370650 0.082 Uiso 1 1 calc GR
H24B H 0.605792 0.479058 0.388899 0.082 Uiso 1 1 calc GR
H24C H 0.562031 0.420866 0.370106 0.082 Uiso 1 1 calc GR
C25 C 0.67317(17) 0.41192(12) 0.64367(13) 0.0372(6) Uani 1 1 d .
C26 C 0.74025(17) 0.43829(13) 0.67939(13) 0.0402(6) Uani 1 1 d .
C27 C 0.7423(2) 0.43683(16) 0.73788(14) 0.0517(8) Uani 1 1 d .
H27 H 0.786542 0.454960 0.762816 0.062 Uiso 1 1 calc R
C28 C 0.6810(2) 0.40946(18) 0.76003(16) 0.0627(10) Uani 1 1 d .
H28 H 0.683240 0.408906 0.799883 0.075 Uiso 1 1 calc R
C29 C 0.6168(2) 0.38311(17) 0.72446(17) 0.0624(10) Uani 1 1 d .
H29 H 0.575552 0.364032 0.740320 0.075 Uiso 1 1 calc R
C30 C 0.61040(19) 0.38350(14) 0.66528(15) 0.0485(8) Uani 1 1 d .
C31 C 0.53610(19) 0.35689(14) 0.62762(18) 0.0551(9) Uani 1 1 d .
H31 H 0.554443 0.345275 0.591865 0.066 Uiso 1 1 calc R
C32 C 0.5031(3) 0.30554(17) 0.6530(2) 0.0780(13) Uani 1 1 d .
H32A H 0.549046 0.279131 0.664364 0.117 Uiso 1 1 calc GR
H32B H 0.458988 0.288341 0.624757 0.117 Uiso 1 1 calc GR
H32C H 0.479869 0.316111 0.686382 0.117 Uiso 1 1 calc GR
C33 C 0.4661(2) 0.39967(18) 0.6115(2) 0.0776(13) Uani 1 1 d .
H33A H 0.450302 0.414479 0.646011 0.116 Uiso 1 1 calc GR
H33B H 0.417227 0.382045 0.587916 0.116 Uiso 1 1 calc GR
H33C H 0.486003 0.429911 0.590211 0.116 Uiso 1 1 calc GR
C34 C 0.81144(17) 0.46824(13) 0.65870(13) 0.0400(6) Uani 1 1 d .
H34 H 0.802911 0.464229 0.616514 0.048 Uiso 1 1 calc R
C35 C 0.89643(18) 0.44252(14) 0.68484(14) 0.0465(7) Uani 1 1 d .
H35A H 0.907699 0.448540 0.725971 0.070 Uiso 1 1 calc GR
H35B H 0.940800 0.459900 0.668289 0.070 Uiso 1 1 calc GR
H35C H 0.895095 0.402679 0.676946 0.070 Uiso 1 1 calc GR
C36 C 0.8134(2) 0.53067(14) 0.67326(16) 0.0547(8) Uani 1 1 d .
H36A H 0.827449 0.535425 0.714531 0.082 Uiso 1 1 calc GR
H36B H 0.758221 0.546989 0.658749 0.082 Uiso 1 1 calc GR
H36C H 0.855857 0.549157 0.655709 0.082 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -3 -10 0.0643
2 15 0 0.0229
8 -7 -10 0.0325
5 -10 9 0.0589
10 -1 1 0.0385
-1 -15 -2 0.0392
-10 -2 -4 0.0601
-8 -2 10 0.0248
-6 11 10 0.0210
3 8 -13 0.0567
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
S2 In1 S1 121.08(2) .
N1 In1 S1 108.78(7) .
N1 In1 S2 108.41(7) .
N2 In1 S1 107.21(7) .
N2 In1 S2 116.94(8) .
N2 In1 N1 89.74(10) .
S1 In2 S2 115.86(2) 7_656
N3 In2 S1 114.11(7) .
N3 In2 S2 115.54(7) 7_656
N3 In2 N4 91.24(9) .
N4 In2 S1 114.78(6) .
N4 In2 S2 102.06(6) 7_656
In2 S1 In1 105.63(3) .
In1 S2 In2 102.35(2) 7_656
C1 N1 In1 121.90(17) .
C13 N1 In1 118.6(2) .
C13 N1 C1 119.4(2) .
C15 N2 In1 118.0(3) .
C15 N2 C18 122.4(3) .
C18 N2 In1 118.91(19) .
C19 N3 In2 118.23(17) .
C20 N3 In2 119.8(2) .
C20 N3 C19 121.3(3) .
C22 N4 In2 120.0(2) .
C22 N4 C25 121.0(2) .
C25 N4 In2 118.83(17) .
C2 C1 N1 120.4(3) .
C2 C1 C6 121.4(3) .
C6 C1 N1 118.2(3) .
C1 C2 C10 122.7(3) .
C3 C2 C1 117.8(3) .
C3 C2 C10 119.4(4) .
C2 C3 H3 119.0 .
C4 C3 C2 122.0(4) .
C4 C3 H3 119.0 .
C3 C4 H4 120.3 .
C3 C4 C5 119.4(4) .
C5 C4 H4 120.3 .
C4 C5 H5 119.2 .
C4 C5 C6 121.5(4) .
C6 C5 H5 119.2 .
C1 C6 C7 122.2(3) .
C5 C6 C1 117.8(4) .
C5 C6 C7 119.9(3) .
C6 C7 H7 107.9 .
C6 C7 C8 111.4(3) .
C6 C7 C9 111.4(4) .
C8 C7 H7 107.9 .
C8 C7 C9 110.2(3) .
C9 C7 H7 107.9 .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8B 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9B 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C2 C10 H10 107.3 .
C2 C10 C11 111.1(3) .
C2 C10 C12 111.3(3) .
C11 C10 H10 107.3 .
C12 C10 H10 107.3 .
C12 C10 C11 112.1(4) .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11B 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C10 C12 H12A 109.5 .
C10 C12 H12B 109.5 .
C10 C12 H12C 109.5 .
H12A C12 H12B 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
N1 C13 C14 124.7(3) .
N1 C13 C17 119.0(3) .
C14 C13 C17 116.3(3) .
C13 C14 H14 114.6 .
C13 C14 C15 130.8(3) .
C15 C14 H14 114.6 .
N2 C15 C14 125.3(3) .
N2 C15 C16 119.7(4) .
C14 C15 C16 115.0(4) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16B 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C13 C17 H17A 109.5 .
C13 C17 H17B 109.5 .
C13 C17 H17C 109.5 .
H17A C17 H17B 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
N2 C18 H18A 109.0 .
N2 C18 H18B 109.0 .
N2 C18 C19 112.8(3) .
H18A C18 H18B 107.8 .
C19 C18 H18A 109.0 .
C19 C18 H18B 109.0 .
N3 C19 C18 114.0(3) .
N3 C19 H19A 108.7 .
N3 C19 H19B 108.7 .
C18 C19 H19A 108.7 .
C18 C19 H19B 108.7 .
H19A C19 H19B 107.6 .
N3 C20 C21 124.8(3) .
N3 C20 C24 119.1(3) .
C21 C20 C24 116.1(3) .
C20 C21 H21 114.2 .
C20 C21 C22 131.5(3) .
C22 C21 H21 114.2 .
N4 C22 C21 125.4(3) .
N4 C22 C23 120.5(3) .
C21 C22 C23 114.1(3) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23B 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C20 C24 H24A 109.5 .
C20 C24 H24B 109.5 .
C20 C24 H24C 109.5 .
H24A C24 H24B 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C26 C25 N4 120.4(3) .
C26 C25 C30 121.9(3) .
C30 C25 N4 117.7(3) .
C25 C26 C34 124.4(3) .
C27 C26 C25 118.0(3) .
C27 C26 C34 117.7(3) .
C26 C27 H27 119.5 .
C28 C27 C26 121.1(3) .
C28 C27 H27 119.5 .
C27 C28 H28 120.0 .
C29 C28 C27 120.0(3) .
C29 C28 H28 120.0 .
C28 C29 H29 119.0 .
C28 C29 C30 121.9(3) .
C30 C29 H29 119.0 .
C25 C30 C31 122.7(3) .
C29 C30 C25 117.1(3) .
C29 C30 C31 120.1(3) .
C30 C31 H31 107.4 .
C30 C31 C32 114.2(4) .
C30 C31 C33 109.6(3) .
C32 C31 H31 107.4 .
C32 C31 C33 110.5(3) .
C33 C31 H31 107.4 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32B 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
C31 C33 H33C 109.5 .
H33A C33 H33B 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C26 C34 H34 108.4 .
C26 C34 C35 110.7(2) .
C26 C34 C36 112.0(3) .
C35 C34 H34 108.4 .
C35 C34 C36 108.9(3) .
C36 C34 H34 108.4 .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C34 C36 H36A 109.5 .
C34 C36 H36B 109.5 .
C34 C36 H36C 109.5 .
H36A C36 H36B 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S1 2.4145(7) .
In1 S2 2.3778(7) .
In1 N1 2.154(2) .
In1 N2 2.148(2) .
In2 S1 2.3978(7) .
In2 S2 2.4151(6) 7_656
In2 N3 2.137(2) .
In2 N4 2.180(2) .
N1 C1 1.446(4) .
N1 C13 1.327(4) .
N2 C15 1.319(5) .
N2 C18 1.471(5) .
N3 C19 1.462(4) .
N3 C20 1.340(4) .
N4 C22 1.317(4) .
N4 C25 1.445(4) .
C1 C2 1.399(5) .
C1 C6 1.408(5) .
C2 C3 1.396(5) .
C2 C10 1.516(5) .
C3 H3 0.9500 .
C3 C4 1.373(6) .
C4 H4 0.9500 .
C4 C5 1.382(7) .
C5 H5 0.9500 .
C5 C6 1.396(5) .
C6 C7 1.522(6) .
C7 H7 1.0000 .
C7 C8 1.523(5) .
C7 C9 1.547(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10 1.0000 .
C10 C11 1.539(5) .
C10 C12 1.525(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.390(5) .
C13 C17 1.521(5) .
C14 H14 0.9500 .
C14 C15 1.399(6) .
C15 C16 1.520(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.531(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.396(5) .
C20 C24 1.516(5) .
C21 H21 0.9500 .
C21 C22 1.419(5) .
C22 C23 1.510(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.404(4) .
C25 C30 1.406(4) .
C26 C27 1.398(5) .
C26 C34 1.523(4) .
C27 H27 0.9500 .
C27 C28 1.382(5) .
C28 H28 0.9500 .
C28 C29 1.371(6) .
C29 H29 0.9500 .
C29 C30 1.404(5) .
C30 C31 1.507(5) .
C31 H31 1.0000 .
C31 C32 1.524(5) .
C31 C33 1.530(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34 1.0000 .
C34 C35 1.534(4) .
C34 C36 1.547(5) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
In1 N1 C1 C2 74.1(3)
In1 N1 C1 C6 -104.5(3)
In1 N1 C13 C14 16.5(5)
In1 N1 C13 C17 -163.2(3)
In1 N2 C15 C14 -19.2(5)
In1 N2 C15 C16 162.3(4)
In1 N2 C18 C19 -53.5(3)
In2 N3 C19 C18 108.5(2)
In2 N3 C20 C21 -20.3(4)
In2 N3 C20 C24 160.6(2)
In2 N4 C22 C21 6.2(4)
In2 N4 C22 C23 -174.0(2)
In2 N4 C25 C26 96.2(3)
In2 N4 C25 C30 -82.0(3)
N1 C1 C2 C3 -179.5(3)
N1 C1 C2 C10 -0.3(5)
N1 C1 C6 C5 -178.8(3)
N1 C1 C6 C7 2.9(4)
N1 C13 C14 C15 13.5(7)
N2 C18 C19 N3 -59.6(3)
N3 C20 C21 C22 -4.7(6)
N4 C25 C26 C27 -179.7(3)
N4 C25 C26 C34 0.0(4)
N4 C25 C30 C29 179.0(3)
N4 C25 C30 C31 -4.3(4)
C1 N1 C13 C14 -166.8(4)
C1 N1 C13 C17 13.5(5)
C1 C2 C3 C4 -1.1(5)
C1 C2 C10 C11 119.4(4)
C1 C2 C10 C12 -114.9(4)
C1 C6 C7 C8 115.7(4)
C1 C6 C7 C9 -120.8(4)
C2 C1 C6 C5 2.6(5)
C2 C1 C6 C7 -175.7(3)
C2 C3 C4 C5 1.3(6)
C3 C2 C10 C11 -61.4(5)
C3 C2 C10 C12 64.3(4)
C3 C4 C5 C6 0.5(6)
C4 C5 C6 C1 -2.4(5)
C4 C5 C6 C7 176.0(3)
C5 C6 C7 C8 -62.6(4)
C5 C6 C7 C9 60.9(5)
C6 C1 C2 C3 -0.9(5)
C6 C1 C2 C10 178.3(3)
C10 C2 C3 C4 179.7(4)
C13 N1 C1 C2 -102.5(4)
C13 N1 C1 C6 78.9(4)
C13 C14 C15 N2 -11.8(8)
C13 C14 C15 C16 166.7(5)
C15 N2 C18 C19 116.9(4)
C17 C13 C14 C15 -166.8(4)
C18 N2 C15 C14 170.3(4)
C18 N2 C15 C16 -8.2(6)
C19 N3 C20 C21 169.8(3)
C19 N3 C20 C24 -9.4(4)
C20 N3 C19 C18 -81.4(3)
C20 C21 C22 N4 12.9(6)
C20 C21 C22 C23 -166.9(3)
C22 N4 C25 C26 -78.9(3)
C22 N4 C25 C30 102.9(3)
C24 C20 C21 C22 174.5(3)
C25 N4 C22 C21 -178.7(3)
C25 N4 C22 C23 1.1(4)
C25 C26 C27 C28 1.1(5)
C25 C26 C34 C35 -121.1(3)
C25 C26 C34 C36 117.2(3)
C25 C30 C31 C32 149.0(3)
C25 C30 C31 C33 -86.5(4)
C26 C25 C30 C29 0.8(4)
C26 C25 C30 C31 177.5(3)
C26 C27 C28 C29 0.1(6)
C27 C26 C34 C35 58.5(4)
C27 C26 C34 C36 -63.1(4)
C27 C28 C29 C30 -0.9(6)
C28 C29 C30 C25 0.4(5)
C28 C29 C30 C31 -176.4(4)
C29 C30 C31 C32 -34.4(5)
C29 C30 C31 C33 90.1(4)
C30 C25 C26 C27 -1.6(4)
C30 C25 C26 C34 178.1(3)
C34 C26 C27 C28 -178.6(3)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.034 -0.193 0.250 603.8 149.9 '2 Toluene;1 THF'
2 -0.180 0.193 0.750 603.8 149.7 '2 Toluene;1 THF'
3 -0.466 0.307 0.250 603.8 149.9 '2 Toluene;1 THF'
4 -0.547 0.693 0.750 603.8 149.7 '2 Toluene;1 THF'
