#------------------------------------------------------------------------------
#$Date: 2020-01-05 16:29:31 +0200 (Sun, 05 Jan 2020) $
#$Revision: 246605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703240.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_7703240
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 O1.96'
_chemical_formula_sum            'C72 H104 In4 N8 O1.96'
_chemical_formula_weight         1572.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
;
2019-11-21 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                106.288(2)
_cell_angle_beta                 110.634(2)
_cell_angle_gamma                98.668(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7484(2)
_cell_length_b                   12.8340(3)
_cell_length_c                   14.8693(3)
_cell_measurement_reflns_used    26331
_cell_measurement_temperature    123.01(16)
_cell_measurement_theta_max      74.4600
_cell_measurement_theta_min      3.3460
_cell_volume                     1934.67(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      123.01(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_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    -51.00   1.00   1.00    1.00    --    0.00 121.00-130.40   52
  2  ω      6.00  33.00   1.00    1.00    --   40.00  88.00 172.49   27
  3  ω    -69.00  25.00   1.00    1.00    --  -44.81  57.00-150.00   94
  4  ω    -75.00  27.00   1.00    1.00    --  -44.81  77.00   0.00  102
  5  ω     21.00 114.00   1.00    1.00    --   44.81  57.00  90.00   93
  6  ω     21.00 114.00   1.00    1.00    --   44.81  57.00-120.00   93
  7  ω     17.00  47.00   1.00    1.00    --   48.00  79.00 118.76   30
  8  ω     16.00  46.00   1.00    1.00    --   48.00  81.00  73.53   30
  9  ω     17.00  47.00   1.00    1.00    --   48.00  79.00 -70.50   30
 10  ω     16.00  45.00   1.00    1.00    --   48.00  82.00-153.72   29
 11  ω     21.00  49.00   1.00    1.00    --   52.00  78.00  -5.07   28
 12  ω     21.00  49.00   1.00    1.00    --   52.00  78.00 170.73   28
 13  ω     31.00 131.00   1.00    1.00    --   60.00  74.00 -81.04  100
 14  ω     30.00 132.00   1.00    1.00    --   60.00  77.00   7.50  102
 15  ω     34.00 135.00   1.00    1.00    --   64.00  75.00 121.71  101
 16  ω     34.00 135.00   1.00    1.00    --   64.00  76.00  44.52  101
 17  ω     34.00 135.00   1.00    1.00    --   64.00  76.00-142.82  101
 18  ω     38.00  65.00   1.00    1.00    --   68.00  76.00 174.49   27
 19  ω     38.00  64.00   1.00    1.00    --   68.00  75.00  68.49   26
 20  ω     41.00  83.00   1.00    1.00    --   68.00  74.00  98.70   42
 21  ω     38.00  70.00   1.00    1.00    --   68.00  75.00 -58.51   32
 22  ω     43.00  69.00   1.00    1.00    --   72.00  77.00-117.79   26
 23  ω     42.00  75.00   1.00    1.00    --   72.00  77.00   1.33   33
 24  ω     43.00  68.00   1.00    1.00    --   72.00  77.00 -52.17   25
 25  ω     95.00 140.00   1.00    1.00    --   72.00  77.00-117.79   45
 26  ω     58.00  90.00   1.00    1.50    --   84.00  63.00  -0.67   32
 27  ω     56.00  82.00   1.00    1.50    --   84.00  69.00 -36.39   26
 28  ω     55.00  83.00   1.00    1.50    --   84.00  72.00 144.27   28
 29  ω     61.00 157.00   1.00    1.50    --   88.00  67.00  66.37   96
 30  ω    126.00 162.00   1.00    1.50    --   92.00  71.00-132.72   36
 31  ω     64.00  90.00   1.00    1.50    --   92.00  71.00-132.72   26
 32  ω    130.00 163.00   1.00    1.50    --   92.00  74.00-176.28   33
 33  ω     63.00  90.00   1.00    1.50    --   92.00  74.00-176.28   27
 34  ω     40.00  83.00   1.00    1.50    --  104.50 -94.00  30.00   43
 35  ω     23.00 100.00   1.00    1.50    --  104.50 -94.00 -30.00   77
 36  ω     29.00 108.00   1.00    1.50    --  104.50 -94.00 150.00   79
 37  ω     26.00 109.00   1.00    1.50    --  104.50 -94.00-120.00   83
 38  ω     76.00 170.00   1.00    1.50    --  104.50  77.00 120.00   94
 39  ω     81.00 107.00   1.00    1.50    --  104.50  61.00  90.00   26
 40  ω     74.00 162.00   1.00    1.50    --  104.50  77.00 150.00   88
 41  ω     82.00 169.00   1.00    1.50    --  104.50  61.00  30.00   87
 42  ω     74.00 143.00   1.00    1.50    --  104.50  77.00  90.00   69
 43  ω     74.00 100.00   1.00    1.50    --  104.50  77.00   0.00   26
 44  ω     79.00 147.00   1.00    1.50    --  104.50  61.00-150.00   68
 45  ω     74.00 146.00   1.00    1.50    --  104.50  77.00 -90.00   72
 46  ω     75.00 174.00   1.00    1.50    --  104.50  77.00 -60.00   99
 47  ω     36.00  84.00   1.00    1.50    --  104.50 -61.00-120.00   48
 48  ω     39.00 121.00   1.00    1.50    --  104.50-125.00 120.00   82
 49  ω    145.00 175.00   1.00    1.50    --  104.50  77.00-120.00   30
 50  ω     74.00 126.00   1.00    1.50    --  104.50  77.00-120.00   52
 51  ω     75.00 175.00   1.00    1.50    --  104.50  77.00 -30.00  100
 52  ω    137.00 163.00   1.00    1.50    --  104.50  77.00  60.00   26
 53  ω     75.00 111.00   1.00    1.50    --  104.50  77.00  60.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV-50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0852817000
_diffrn_orient_matrix_UB_12      0.0581628000
_diffrn_orient_matrix_UB_13      0.0427525000
_diffrn_orient_matrix_UB_21      -0.1183014000
_diffrn_orient_matrix_UB_22      -0.0882098000
_diffrn_orient_matrix_UB_23      -0.0902616000
_diffrn_orient_matrix_UB_31      0.0026308000
_diffrn_orient_matrix_UB_32      -0.0760477000
_diffrn_orient_matrix_UB_33      0.0641334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_min         3.405
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_type              'GV-50 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.744
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7732
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0207
_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)+(0.0232P)²+1.1648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7124
_reflns_number_total             7732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04481g2.cif
_cod_data_source_block           md47red2abs
_cod_database_code               7703240
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C72H104In4N8O2
_chemical_oxdiff_usercomment     'orange block'
_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.
;
_shelx_estimated_absorpt_t_max   0.611
_shelx_estimated_absorpt_t_min   0.295
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
In \\sim In1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001
3. Others
 Sof(In)=1-FVAR(1)
 Sof(In1)=Sof(O1)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C31(H31), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C21(H21), C27(H27), C28(H28), C29(H29)
4.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)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.719
_oxdiff_exptl_absorpt_empirical_full_min 0.668
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.5724(11) 0.5914(10) 0.6711(5) 0.0143(8) Uani 0.0224(10) 1 d . U P A 2
In1 In 0.53108(2) 0.55491(2) 0.67158(2) 0.01442(6) Uani 0.9776(10) 1 d . U P A
1
In2 In 0.64510(2) 0.61094(2) 0.50369(2) 0.01526(4) Uani 1 1 d . . . . .
O1 O 0.64291(13) 0.66356(12) 0.64344(11) 0.0210(3) Uani 0.9776(10) 1 d . . P A
1
N1 N 0.63596(16) 0.56697(15) 0.82631(12) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.40177(15) 0.64095(14) 0.71929(13) 0.0186(4) Uani 1 1 d . . . . .
N3 N 0.23250(15) 0.50378(14) 0.48618(12) 0.0175(3) Uani 1 1 d . . . . .
N4 N 0.19384(15) 0.25750(14) 0.46755(12) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.75322(19) 0.53674(18) 0.84545(14) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.7508(2) 0.4224(2) 0.82155(16) 0.0249(5) Uani 1 1 d . . . . .
C3 C 0.8644(2) 0.3943(2) 0.83468(18) 0.0312(5) Uani 1 1 d . . . . .
H3 H 0.864559 0.317337 0.819254 0.037 Uiso 1 1 calc R . . . .
C4 C 0.9759(2) 0.4761(2) 0.86954(18) 0.0344(6) Uani 1 1 d . . . . .
H4 H 1.052384 0.455564 0.878102 0.041 Uiso 1 1 calc R . . . .
C5 C 0.9766(2) 0.5885(2) 0.89215(17) 0.0313(5) Uani 1 1 d . . . . .
H5 H 1.054055 0.644391 0.915964 0.038 Uiso 1 1 calc R . . . .
C6 C 0.8661(2) 0.62145(19) 0.88077(16) 0.0244(5) Uani 1 1 d . . . . .
C7 C 0.8707(2) 0.7453(2) 0.90846(19) 0.0326(5) Uani 1 1 d . . . . .
H7 H 0.781859 0.751065 0.888453 0.039 Uiso 1 1 calc R . . . .
C8 C 0.9293(3) 0.8017(3) 0.8533(2) 0.0543(8) Uani 1 1 d . . . . .
H8A H 1.018504 0.802151 0.875887 0.081 Uiso 1 1 calc GR . . . .
H8B H 0.923260 0.879563 0.869147 0.081 Uiso 1 1 calc GR . . . .
H8C H 0.884365 0.760199 0.778854 0.081 Uiso 1 1 calc GR . . . .
C9 C 0.9439(4) 0.8081(3) 1.0252(2) 0.0723(12) Uani 1 1 d . . . . .
H9A H 0.909479 0.768213 1.061411 0.108 Uiso 1 1 calc GR . . . .
H9B H 0.935365 0.885140 1.043414 0.108 Uiso 1 1 calc GR . . . .
H9C H 1.033545 0.810948 1.045318 0.108 Uiso 1 1 calc GR . . . .
C10 C 0.6295(2) 0.3299(2) 0.7824(2) 0.0324(5) Uani 1 1 d . . . . .
H10 H 0.559792 0.366730 0.779559 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5955(3) 0.2494(2) 0.6730(2) 0.0420(7) Uani 1 1 d . . . . .
H11A H 0.591482 0.292740 0.627799 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.513107 0.194671 0.647351 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.660308 0.209131 0.674019 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.6363(3) 0.2638(3) 0.8545(3) 0.0536(8) Uani 1 1 d . . . . .
H12A H 0.701587 0.224017 0.856425 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.554171 0.208880 0.829149 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.657571 0.316279 0.923944 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.5942(2) 0.59447(18) 0.89979(15) 0.0225(4) Uani 1 1 d . . . . .
C14 C 0.4878(2) 0.6339(2) 0.89121(16) 0.0254(5) Uani 1 1 d . . . . .
H14 H 0.468900 0.645225 0.949737 0.030 Uiso 1 1 calc R . . . .
C15 C 0.40302(19) 0.66017(18) 0.81193(16) 0.0220(4) Uani 1 1 d . . . . .
C16 C 0.3071(2) 0.7138(2) 0.83897(17) 0.0316(5) Uani 1 1 d . . . . .
H16A H 0.305912 0.781146 0.820291 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.330640 0.735308 0.913143 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.222944 0.659530 0.800951 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.6667(2) 0.5840(2) 1.00195(17) 0.0336(6) Uani 1 1 d . . . . .
H17A H 0.680052 0.508700 0.989944 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.618175 0.595229 1.043948 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.748778 0.641457 1.038159 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.30967(19) 0.67677(18) 0.64561(16) 0.0216(4) Uani 1 1 d . . . . .
H18A H 0.336656 0.760164 0.668119 0.026 Uiso 1 1 calc R . . . .
H18B H 0.226154 0.655091 0.647328 0.026 Uiso 1 1 calc R . . . .
C19 C 0.29495(19) 0.62561(17) 0.53444(15) 0.0200(4) Uani 1 1 d . . . . .
H19A H 0.245219 0.664535 0.492835 0.024 Uiso 1 1 calc R . . . .
H19B H 0.379816 0.639628 0.533796 0.024 Uiso 1 1 calc R . . . .
C20 C 0.11090(19) 0.46375(18) 0.42388(15) 0.0184(4) Uani 1 1 d . . . . .
C21 C 0.04433(18) 0.34848(18) 0.38345(15) 0.0196(4) Uani 1 1 d . . . . .
H21 H -0.038143 0.329941 0.330541 0.024 Uiso 1 1 calc R . . . .
C22 C 0.07809(18) 0.25636(17) 0.40737(15) 0.0176(4) Uani 1 1 d . . . . .
C23 C -0.0272(2) 0.14797(19) 0.36253(18) 0.0264(5) Uani 1 1 d . . . . .
H23A H -0.002341 0.085733 0.325745 0.040 Uiso 1 1 calc GR . . . .
H23B H -0.104393 0.156454 0.314572 0.040 Uiso 1 1 calc GR . . . .
H23C H -0.043053 0.131538 0.418248 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.0341(2) 0.54278(19) 0.39316(17) 0.0250(5) Uani 1 1 d . . . . .
H24A H 0.039343 0.600067 0.455147 0.038 Uiso 1 1 calc GR . . . .
H24B H -0.054451 0.499509 0.349524 0.038 Uiso 1 1 calc GR . . . .
H24C H 0.067886 0.579888 0.354951 0.038 Uiso 1 1 calc GR . . . .
C25 C 0.21605(18) 0.16425(17) 0.49974(15) 0.0176(4) Uani 1 1 d . . . . .
C26 C 0.26401(19) 0.08382(17) 0.44938(16) 0.0202(4) Uani 1 1 d . . . . .
C27 C 0.2952(2) 0.00084(18) 0.48955(17) 0.0247(5) Uani 1 1 d . . . . .
H27 H 0.327959 -0.053730 0.456466 0.030 Uiso 1 1 calc R . . . .
C28 C 0.2795(2) -0.00396(19) 0.57621(18) 0.0265(5) Uani 1 1 d . . . . .
H28 H 0.302078 -0.060764 0.602705 0.032 Uiso 1 1 calc R . . . .
C29 C 0.2305(2) 0.07506(19) 0.62438(17) 0.0246(5) Uani 1 1 d . . . . .
H29 H 0.219279 0.071340 0.683750 0.030 Uiso 1 1 calc R . . . .
C30 C 0.19748(19) 0.15933(17) 0.58753(16) 0.0198(4) Uani 1 1 d . . . . .
C31 C 0.1471(2) 0.24672(18) 0.64276(16) 0.0234(5) Uani 1 1 d . . . . .
H31 H 0.093565 0.274367 0.590618 0.028 Uiso 1 1 calc R . . . .
C32 C 0.0637(3) 0.1992(2) 0.6891(2) 0.0377(6) Uani 1 1 d . . . . .
H32A H -0.002531 0.131588 0.636082 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.024544 0.256218 0.714655 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.115670 0.179398 0.746135 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.2558(2) 0.3477(2) 0.72469(18) 0.0341(6) Uani 1 1 d . . . . .
H33A H 0.314038 0.322363 0.774147 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.222327 0.402657 0.760741 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.301202 0.383041 0.691981 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.2822(2) 0.08494(18) 0.35324(16) 0.0225(4) Uani 1 1 d . . . . .
H34 H 0.261042 0.153060 0.339280 0.027 Uiso 1 1 calc R . . . .
C35 C 0.1928(2) -0.0197(2) 0.25985(17) 0.0300(5) Uani 1 1 d . . . . .
H35A H 0.208854 -0.087777 0.273250 0.045 Uiso 1 1 calc GR . . . .
H35B H 0.207301 -0.017862 0.199243 0.045 Uiso 1 1 calc GR . . . .
H35C H 0.104908 -0.020436 0.247158 0.045 Uiso 1 1 calc GR . . . .
C36 C 0.4196(2) 0.0932(2) 0.36820(19) 0.0315(5) Uani 1 1 d . . . . .
H36A H 0.476394 0.158818 0.429797 0.047 Uiso 1 1 calc GR . . . .
H36B H 0.429978 0.101695 0.307817 0.047 Uiso 1 1 calc GR . . . .
H36C H 0.440411 0.024366 0.376531 0.047 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'
O O 0.0492 0.0322 '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 -5 2 0.0318
5 -5 -5 0.0529
-6 5 2 0.0155
4 -7 -1 0.0515
-2 8 1 0.0382
-3 2 8 0.0010
2 6 3 0.0375
0 2 -9 0.0525
8 -2 -2 0.0379
-6 5 -2 0.0282
0 -7 7 0.0704
-3 3 -7 0.0384
3 -2 -8 0.0555
-5 -4 0 0.0612
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
In2 In In2 83.86(16) . 2_666
N1 In In2 112.5(5) . 2_666
N1 In In2 145.6(4) . .
N1 In N2 81.0(3) . .
N2 In In2 83.5(4) . 2_666
N2 In In2 132.4(3) . .
O1 In1 In2 112.39(4) . 2_666
O1 In1 N1 106.03(6) . .
O1 In1 N2 107.86(6) . .
N1 In1 In2 135.40(5) . 2_666
N1 In1 N2 90.71(6) . .
N2 In1 In2 98.12(4) . 2_666
In1 In2 In 9.8(2) 2_666 2_666
O1 In2 In 118.8(2) . 2_666
O1 In2 In1 128.22(4) . 2_666
O1 In2 N3 104.28(6) . 2_666
O1 In2 N4 98.64(6) . 2_666
N3 In2 In 87.98(14) 2_666 2_666
N3 In2 In 96.99(14) 2_666 .
N3 In2 In1 87.98(4) 2_666 2_666
N4 In2 In 121.7(2) 2_666 .
N4 In2 In 142.1(2) 2_666 2_666
N4 In2 In1 132.34(4) 2_666 2_666
N4 In2 N3 88.30(6) 2_666 2_666
In1 O1 In2 116.43(7) . .
C1 N1 In 107.6(3) . .
C1 N1 In1 115.54(12) . .
C13 N1 In 130.0(2) . .
C13 N1 In1 123.13(14) . .
C13 N1 C1 121.23(17) . .
C15 N2 In 124.8(2) . .
C15 N2 In1 121.85(14) . .
C15 N2 C18 118.86(17) . .
C18 N2 In 114.7(2) . .
C18 N2 In1 119.29(12) . .
C19 N3 In2 117.36(12) . 2_666
C20 N3 In2 120.06(13) . 2_666
C20 N3 C19 121.52(17) . .
C22 N4 In2 119.11(14) . 2_666
C22 N4 C25 121.41(17) . .
C25 N4 In2 118.70(12) . 2_666
C2 C1 N1 119.20(19) . .
C2 C1 C6 121.36(19) . .
C6 C1 N1 119.28(19) . .
C1 C2 C10 122.0(2) . .
C3 C2 C1 118.3(2) . .
C3 C2 C10 119.7(2) . .
C4 C3 C2 121.1(2) . .
C3 C4 C5 119.9(2) . .
C4 C5 C6 121.5(2) . .
C1 C6 C7 122.01(19) . .
C5 C6 C1 117.8(2) . .
C5 C6 C7 120.1(2) . .
C6 C7 C9 110.3(2) . .
C8 C7 C6 112.7(2) . .
C8 C7 C9 109.4(2) . .
C2 C10 C11 111.2(2) . .
C2 C10 C12 112.1(2) . .
C12 C10 C11 110.4(2) . .
N1 C13 C14 125.3(2) . .
N1 C13 C17 118.62(19) . .
C14 C13 C17 116.11(19) . .
C13 C14 C15 132.1(2) . .
N2 C15 C14 125.25(19) . .
N2 C15 C16 119.82(19) . .
C14 C15 C16 114.93(19) . .
N2 C18 C19 113.87(16) . .
N3 C19 C18 113.54(17) . .
N3 C20 C21 123.52(19) . .
N3 C20 C24 120.41(19) . .
C21 C20 C24 116.07(18) . .
C22 C21 C20 131.43(18) . .
N4 C22 C21 125.40(18) . .
N4 C22 C23 118.08(19) . .
C21 C22 C23 116.51(18) . .
C26 C25 N4 120.57(18) . .
C26 C25 C30 120.69(19) . .
C30 C25 N4 118.59(17) . .
C25 C26 C34 122.06(19) . .
C27 C26 C25 118.4(2) . .
C27 C26 C34 119.58(19) . .
C28 C27 C26 121.6(2) . .
C27 C28 C29 119.4(2) . .
C30 C29 C28 121.4(2) . .
C25 C30 C31 120.84(19) . .
C29 C30 C25 118.49(19) . .
C29 C30 C31 120.63(19) . .
C30 C31 C32 113.44(19) . .
C30 C31 C33 110.22(18) . .
C33 C31 C32 110.79(19) . .
C26 C34 C35 110.92(18) . .
C26 C34 C36 111.63(18) . .
C35 C34 C36 110.12(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In In2 3.092(11) 2_666
In In2 2.962(11) .
In N1 2.289(9) .
In N2 2.465(10) .
In1 In2 2.7139(3) 2_666
In1 O1 2.0021(15) .
In1 N1 2.1402(16) .
In1 N2 2.2036(16) .
In2 O1 2.0076(14) .
In2 N3 2.2064(17) 2_666
In2 N4 2.1624(17) 2_666
N1 C1 1.441(3) .
N1 C13 1.332(3) .
N2 C15 1.324(3) .
N2 C18 1.476(3) .
N3 C19 1.467(3) .
N3 C20 1.320(3) .
N4 C22 1.334(3) .
N4 C25 1.434(3) .
C1 C2 1.403(3) .
C1 C6 1.404(3) .
C2 C3 1.396(3) .
C2 C10 1.516(3) .
C3 C4 1.374(4) .
C4 C5 1.384(4) .
C5 C6 1.394(3) .
C6 C7 1.513(3) .
C7 C8 1.501(4) .
C7 C9 1.535(4) .
C10 C11 1.532(3) .
C10 C12 1.531(4) .
C13 C14 1.396(3) .
C13 C17 1.512(3) .
C14 C15 1.411(3) .
C15 C16 1.517(3) .
C18 C19 1.533(3) .
C20 C21 1.408(3) .
C20 C24 1.515(3) .
C21 C22 1.400(3) .
C22 C23 1.513(3) .
C25 C26 1.408(3) .
C25 C30 1.414(3) .
C26 C27 1.395(3) .
C26 C34 1.522(3) .
C27 C28 1.381(3) .
C28 C29 1.390(3) .
C29 C30 1.389(3) .
C30 C31 1.520(3) .
C31 C32 1.528(3) .
C31 C33 1.521(3) .
C34 C35 1.528(3) .
C34 C36 1.533(3) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0000 -5.0005 2.0004 -0.7170 -0.4493 0.5244
5.0002 -5.0002 -4.9998 -0.9310 0.3008 0.0728
-6.0001 5.0004 1.9997 0.8880 0.0882 -0.2678
4.0000 -7.0003 -0.9997 -0.7910 0.2345 0.4788
-2.0000 8.0002 0.9997 0.6786 -0.5593 -0.5495
-3.0002 2.0000 8.0001 0.7142 -0.5436 0.3531
2.0001 5.9999 2.9999 0.3067 -1.0366 -0.2586
0.0003 2.0002 -9.0003 -0.2685 0.6359 -0.7293
8.0002 -2.0005 -1.9998 -0.8841 -0.5895 0.0449
-6.0000 5.0005 -2.0004 0.7170 0.4493 -0.5244
-0.0003 -7.0002 7.0005 -0.1078 -0.0144 0.9813
-2.9998 3.0004 -7.0004 0.1311 0.7221 -0.6850
3.0002 -2.0000 -8.0001 -0.7142 0.5436 -0.3531
-5.0000 -4.0000 0.0000 0.1938 0.9443 0.2910
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 0.500 0.000 0.000 288.1 54.2 'one occupied toluene molecule'
