#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:31:38 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191497 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/92/7119244.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_7119244
loop_
_publ_author_name
'Desat, Marcella E.'
'Gärtner, Stefanie'
'Kretschmer, Robert'
_publ_section_title
;
 Dinuclear indium and thallium diyls: biscarbenoids or metal cluster?
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1510
_journal_page_last               1513
_journal_paper_doi               10.1039/c6cc09488k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C36 H52 In2 N4 O0.08'
_chemical_formula_sum            'C36 H52 In2 N4 O0.08'
_chemical_formula_weight         771.73
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-11-04
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.10.10 svn.r3347 for OlexSys, GUI svn.r5252)
;
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                106.4107(14)
_cell_angle_beta                 108.2254(14)
_cell_angle_gamma                99.2006(15)
_cell_formula_units_Z            2
_cell_length_a                   11.49565(18)
_cell_length_b                   12.7946(2)
_cell_length_c                   14.8078(2)
_cell_measurement_reflns_used    43241
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      74.2360
_cell_measurement_theta_min      3.3240
_cell_volume                     1909.35(6)
_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_environment      N~2~
_diffrn_ambient_temperature      123.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -132.00 -35.00   1.00    4.00    --  -44.08-178.00  60.00   97
  2  ω     20.00 113.00   1.00    4.00    --   44.08  57.00  60.00   93
  3  ω    -25.00  68.00   1.00    4.00    --   44.08 -57.00 -90.00   93
  4  ω     36.00  98.00   1.00   16.00    --  104.50 -45.00  90.00   62
  5  ω     33.00 135.00   1.00   16.00    --  104.50 -77.00-150.00  102
  6  ω     32.00  91.00   1.00   16.00    --  104.50 -30.00 150.00   59
  7  ω     33.00 135.00   1.00   16.00    --  104.50 -77.00   0.00  102
  8  ω     33.00 123.00   1.00   16.00    --  104.50-128.00-136.00   90
  9  ω     81.00 177.00   1.00   16.00    --  104.50  30.00 -90.00   96
 10  ω     32.00  91.00   1.00   16.00    --  104.50 -30.00   0.00   59
 11  ω     27.00 141.00   1.00   16.00    --  104.50 -15.00-120.00  114
 12  ω     20.00 113.00   1.00    4.00    --   44.08  57.00 150.00   93
 13  ω     14.00 116.00   1.00    4.00    --   44.08  77.00-150.00  102
 14  ω     20.00 113.00   1.00    4.00    --   44.08  57.00 -30.00   93
 15  ω     82.00 173.00   1.00   16.00    --  104.50  45.00 150.00   91
 16  ω     81.00 177.00   1.00   16.00    --  104.50  30.00   0.00   96
 17  ω     74.00 176.00   1.00   16.00    --  104.50  77.00-180.00  102
 18  ω     82.00 173.00   1.00   16.00    --  104.50  45.00  60.00   91
 19  ω     86.00 121.00   1.00   16.00    --  104.50-125.00  30.00   35
 20  ω    131.00 172.00   1.00   16.00    --  104.50 125.00-120.00   41
 21  ω     48.00  89.00   1.00   16.00    --  104.50 -30.00-150.00   41
 22  ω     48.00  74.00   1.00   16.00    --  104.50-125.00  30.00   26
 23  ω   -124.00 -79.00   1.00    4.00    --  -44.33 -99.00 -90.00   45
 24  ω    -50.00  26.00   1.00    4.00    --  -44.33  38.00  60.00   76
 25  ω     14.00 116.00   1.00    4.00    --   44.33  77.00 150.00  102
 26  ω     14.00 116.00   1.00    4.00    --   44.33  77.00   0.00  102
 27  ω     14.00 116.00   1.00    4.00    --   44.33  77.00 -60.00  102
 28  ω     14.00 116.00   1.00    4.00    --   44.33  77.00  60.00  102
 29  ω     74.00 176.00   1.00   16.00    --  104.50  77.00  90.00  102
 30  ω     74.00 176.00   1.00   16.00    --  104.50  77.00-150.00  102
 31  ω     74.00 176.00   1.00   16.00    --  104.50  77.00 150.00  102
 32  ω     79.00 174.00   1.00   16.00    --  104.50  61.00 -90.00   95
 33  ω     74.00 176.00   1.00   16.00    --  104.50  77.00  60.00  102
 34  ω     74.00 176.00   1.00   16.00    --  104.50  77.00   0.00  102
 35  ω     74.00 176.00   1.00   16.00    --  104.50  77.00 -30.00  102
 36  ω     74.00 176.00   1.00   16.00    --  104.50  77.00-120.00  102
 37  ω     33.00 121.00   1.00   16.00    --  104.50-125.00  30.00   88
 38  ω     74.00 176.00   1.00   16.00    --  104.50  77.00  30.00  102
 39  ω     79.00 174.00   1.00   16.00    --  104.50  61.00 150.00   95
 40  ω     79.00 174.00   1.00   16.00    --  104.50  61.00 -60.00   95
 41  ω    -50.00  26.00   1.00    4.00    --  -44.33  38.00  90.00   76
 42  ω     22.00 115.00   1.00    4.00    --   44.33  38.00 -60.00   93
 43  ω     16.00 120.00   1.00    4.00    --   44.33  19.00 -90.00  104
 44  ω     22.00 115.00   1.00    4.00    --   44.33  38.00 -30.00   93
 45  ω     20.00 114.00   1.00    4.00    --   44.33  57.00 -90.00   94
 46  ω     22.00 115.00   1.00    4.00    --   44.33  38.00-180.00   93
 47  ω     74.00 176.00   1.00   16.00    --  104.50  77.00 -60.00  102
 48  ω     79.00 174.00   1.00   16.00    --  104.50  61.00-150.00   95
 49  ω     79.00 174.00   1.00   16.00    --  104.50  61.00 120.00   95
 50  ω     79.00 174.00   1.00   16.00    --  104.50  61.00  60.00   95
 51  ω     79.00 174.00   1.00   16.00    --  104.50  61.00   0.00   95
 52  ω     79.00 174.00   1.00   16.00    --  104.50  61.00-180.00   95
 53  ω     79.00 174.00   1.00   16.00    --  104.50  61.00-120.00   95
 54  ω     79.00 174.00   1.00   16.00    --  104.50  61.00  90.00   95
 55  ω     79.00 174.00   1.00   16.00    --  104.50  61.00  30.00   95
 56  ω     79.00 174.00   1.00   16.00    --  104.50  61.00 -30.00   95
 57  ω     74.00 176.00   1.00   16.00    --  104.50  77.00 120.00  102
 58  ω     74.00 176.00   1.00   16.00    --  104.50  77.00 -90.00  102
 59  ω     14.00 116.00   1.00    4.00    --   44.33  77.00  90.00  102
 60  ω    -30.00 119.00   1.00    4.00    --   44.33   0.00-180.00  149
 61  ω     20.00 114.00   1.00    4.00    --   44.33  57.00-180.00   94
 62  ω    -30.00 119.00   1.00    4.00    --   44.33   0.00-120.00  149
 63  ω    -30.00 119.00   1.00    4.00    --   44.33   0.00-150.00  149
 64  ω     14.00 116.00   1.00    4.00    --   44.33  77.00-120.00  102
 65  ω     23.00 109.00   1.00   16.00    --  104.50 -94.00  90.00   86
 66  ω     82.00 173.00   1.00   16.00    --  104.50  45.00  90.00   91
 67  ω     82.00 173.00   1.00   16.00    --  104.50  45.00 -60.00   91
 68  ω     82.00 173.00   1.00   16.00    --  104.50  45.00 -90.00   91
 69  ω     82.00 173.00   1.00   16.00    --  104.50  45.00-150.00   91
 70  ω     82.00 173.00   1.00   16.00    --  104.50  45.00-180.00   91
 71  ω     82.00 173.00   1.00   16.00    --  104.50  45.00-120.00   91
 72  ω     82.00 173.00   1.00   16.00    --  104.50  45.00 120.00   91
 73  ω     82.00 173.00   1.00   16.00    --  104.50  45.00 -30.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1220673000
_diffrn_orient_matrix_UB_12      -0.0318683000
_diffrn_orient_matrix_UB_13      0.0202009000
_diffrn_orient_matrix_UB_21      0.0787787000
_diffrn_orient_matrix_UB_22      0.0465138000
_diffrn_orient_matrix_UB_23      0.1152371000
_diffrn_orient_matrix_UB_31      -0.0199090000
_diffrn_orient_matrix_UB_32      0.1176426000
_diffrn_orient_matrix_UB_33      0.0059815000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            89347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.445
_diffrn_reflns_theta_min         3.361
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    9.845
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.476
_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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             789
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+1.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6956
_reflns_number_total             7726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc09488k2.cif
_cod_data_source_block           md29_abs_sq
_cod_depositor_comments
'Adding full bibliography for 7119243--7119244.cif.'
_cod_original_cell_volume        1909.34(6)
_cod_database_code               7119244
_chemical_oxdiff_formula         C36H52In2N4
_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.
;
_reflns_odcompleteness_completeness 100.00
_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
In4 \\sim In2 \\sim In1 \\sim In3: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.001
C12A \\sim C12 \\sim C11 \\sim C11A: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.001
3. Others
 Sof(In3)=Sof(In4)=Sof(O1)=1-FVAR(1)
 Sof(In2)=Sof(In1)=FVAR(1)
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(2)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(2)
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C31(H31), C7(H7), C34(H34), C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C27(H27), C29(H29), C5(H5), C28(H28), C3(H3), C15(H15), C4(H4)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C36(H36A,H36B,
 H36C), C17(H17A,H17B,H17C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C9(H9A,
 H9B,H9C), C33(H33A,H33B,H33C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F)
;
_shelx_shelxl_version_number     2014/7
_olex2_exptl_crystal_mounting_method
'Crystal mounted in mineral oil using MiTeGen 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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.623
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
In2 In 0.37767(3) 0.40293(2) 0.52407(2) 0.02446(7) Uani 0.9220(7) 1 d . U P A 1
In1 In 0.59019(2) 0.61825(2) 0.68235(2) 0.02615(7) Uani 0.9220(7) 1 d . U P A 1
N1 N 0.6507(2) 0.5805(2) 0.82525(16) 0.0270(5) Uani 1 1 d . . . . .
N3 N 0.2433(2) 0.5091(2) 0.49224(16) 0.0261(4) Uani 1 1 d . . . . .
N4 N 0.20042(19) 0.26357(19) 0.47094(16) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.4154(2) 0.6504(2) 0.71916(17) 0.0275(5) Uani 1 1 d . . . . .
C20 C 0.1233(2) 0.4699(2) 0.42784(19) 0.0271(5) Uani 1 1 d . . . . .
C25 C 0.2200(2) 0.1692(2) 0.50198(19) 0.0247(5) Uani 1 1 d . . . . .
C13 C 0.5986(3) 0.5983(3) 0.89482(19) 0.0310(6) Uani 1 1 d . . . . .
C30 C 0.1998(2) 0.1642(2) 0.5902(2) 0.0271(5) Uani 1 1 d . . . . .
C26 C 0.2682(2) 0.0880(2) 0.4502(2) 0.0261(5) Uani 1 1 d . . . . .
C1 C 0.7659(2) 0.5453(3) 0.84430(18) 0.0274(5) Uani 1 1 d . . . . .
C22 C 0.0547(2) 0.3549(3) 0.3876(2) 0.0298(6) Uani 1 1 d . . . . .
H22 H -0.0263 0.3372 0.3351 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7597(3) 0.4300(3) 0.8189(2) 0.0311(6) Uani 1 1 d . . . . .
C27 C 0.2980(3) 0.0041(3) 0.4887(2) 0.0334(6) Uani 1 1 d . . . . .
H27 H 0.3308 -0.0511 0.4542 0.040 Uiso 1 1 calc R . . . .
C23 C 0.0857(2) 0.2627(2) 0.41190(19) 0.0269(5) Uani 1 1 d . . . . .
C2 C 0.8837(3) 0.6278(3) 0.88368(19) 0.0321(6) Uani 1 1 d . . . . .
C31 C 0.1485(3) 0.2523(3) 0.6469(2) 0.0324(6) Uani 1 1 d . . . . .
H31 H 0.1016 0.2852 0.5977 0.039 Uiso 1 1 calc R . . . .
C19 C 0.3055(2) 0.6306(2) 0.5365(2) 0.0295(6) Uani 1 1 d . . . . .
H19A H 0.2549 0.6691 0.4960 0.035 Uiso 1 1 calc R . . . .
H19B H 0.3906 0.6440 0.5323 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4074(2) 0.6610(3) 0.8085(2) 0.0306(6) Uani 1 1 d . . . . .
C18 C 0.3205(2) 0.6825(3) 0.6470(2) 0.0305(6) Uani 1 1 d . . . . .
H18A H 0.3448 0.7660 0.6672 0.037 Uiso 1 1 calc R . . . .
H18B H 0.2371 0.6596 0.6521 0.037 Uiso 1 1 calc R . . . .
C29 C 0.2315(3) 0.0787(3) 0.6254(2) 0.0326(6) Uani 1 1 d . . . . .
H29 H 0.2188 0.0747 0.6848 0.039 Uiso 1 1 calc R . . . .
C7 C 0.6344(3) 0.3390(3) 0.7750(2) 0.0376(6) Uani 1 1 d . . . . .
H7 H 0.5644 0.3771 0.7691 0.045 Uiso 1 1 calc R . . . .
C24 C -0.0220(3) 0.1554(3) 0.3696(2) 0.0380(7) Uani 1 1 d . . . . .
H24A H 0.0033 0.0918 0.3334 0.057 Uiso 1 1 calc GR . . . .
H24B H -0.0979 0.1647 0.3225 0.057 Uiso 1 1 calc GR . . . .
H24C H -0.0410 0.1403 0.4255 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.2879(3) 0.0900(3) 0.3539(2) 0.0322(6) Uani 1 1 d . . . . .
H34 H 0.2699 0.1601 0.3426 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6613(3) 0.5781(4) 0.9927(2) 0.0457(8) Uani 1 1 d . . . . .
H14A H 0.6666 0.4997 0.9766 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.6107 0.5917 1.0350 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.7472 0.6299 1.0296 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.0497(3) 0.5490(3) 0.3946(2) 0.0384(7) Uani 1 1 d . . . . .
H21A H 0.0472 0.6050 0.4543 0.058 Uiso 1 1 calc GR . . . .
H21B H -0.0373 0.5055 0.3479 0.058 Uiso 1 1 calc GR . . . .
H21C H 0.0914 0.5879 0.3601 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.8730(3) 0.3977(3) 0.8343(2) 0.0373(7) Uani 1 1 d . . . . .
H5 H 0.8702 0.3197 0.8180 0.045 Uiso 1 1 calc R . . . .
C28 C 0.2809(3) -0.0007(3) 0.5759(2) 0.0357(6) Uani 1 1 d . . . . .
H28 H 0.3029 -0.0579 0.6017 0.043 Uiso 1 1 calc R . . . .
C3 C 0.9941(3) 0.5910(3) 0.8968(2) 0.0393(7) Uani 1 1 d . . . . .
H3 H 1.0742 0.6452 0.9227 0.047 Uiso 1 1 calc R . . . .
C15 C 0.4902(3) 0.6354(3) 0.8866(2) 0.0338(6) Uani 1 1 d . . . . .
H15 H 0.4677 0.6454 0.9444 0.041 Uiso 1 1 calc R . . . .
C36 C 0.1961(3) -0.0117(3) 0.2612(2) 0.0423(7) Uani 1 1 d . . . . .
H36A H 0.2116 -0.0818 0.2705 0.064 Uiso 1 1 calc GR . . . .
H36B H 0.2095 -0.0068 0.2001 0.064 Uiso 1 1 calc GR . . . .
H36C H 0.1083 -0.0116 0.2534 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.3012(3) 0.7045(3) 0.8336(2) 0.0431(8) Uani 1 1 d . . . . .
H17A H 0.2985 0.7745 0.8193 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.3172 0.7196 0.9057 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.2195 0.6473 0.7919 0.065 Uiso 1 1 calc GR . . . .
C32 C 0.2572(3) 0.3482(3) 0.7322(3) 0.0504(9) Uani 1 1 d . . . . .
H32A H 0.3096 0.3177 0.7788 0.076 Uiso 1 1 calc GR . . . .
H32B H 0.2226 0.4030 0.7693 0.076 Uiso 1 1 calc GR . . . .
H32C H 0.3096 0.3859 0.7034 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.8936(3) 0.7533(3) 0.9152(2) 0.0409(7) Uani 1 1 d . . . . .
H10 H 0.8036 0.7500 0.8768 0.049 Uiso 1 1 calc R . . B 1
C4 C 0.9890(3) 0.4779(3) 0.8729(2) 0.0413(7) Uani 1 1 d . . . . .
H4 H 1.0652 0.4549 0.8829 0.050 Uiso 1 1 calc R . . . .
C35 C 0.4250(3) 0.0944(3) 0.3637(2) 0.0420(7) Uani 1 1 d . . . . .
H35A H 0.4831 0.1605 0.4227 0.063 Uiso 1 1 calc GR . . . .
H35B H 0.4356 0.1003 0.3020 0.063 Uiso 1 1 calc GR . . . .
H35C H 0.4444 0.0253 0.3728 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.6117(4) 0.2596(3) 0.6689(3) 0.0488(8) Uani 1 1 d . . . . .
H9A H 0.6150 0.3038 0.6250 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.5279 0.2049 0.6405 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.6777 0.2192 0.6730 0.073 Uiso 1 1 calc GR . . . .
C33 C 0.0545(4) 0.2012(3) 0.6867(3) 0.0523(9) Uani 1 1 d . . . . .
H33A H -0.0103 0.1356 0.6314 0.079 Uiso 1 1 calc GR . . . .
H33B H 0.0135 0.2580 0.7123 0.079 Uiso 1 1 calc GR . . . .
H33C H 0.1000 0.1772 0.7418 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.6272(4) 0.2695(4) 0.8433(3) 0.0635(11) Uani 1 1 d . . . . .
H8A H 0.6912 0.2269 0.8464 0.095 Uiso 1 1 calc GR . . . .
H8B H 0.5423 0.2166 0.8153 0.095 Uiso 1 1 calc GR . . . .
H8C H 0.6436 0.3205 0.9119 0.095 Uiso 1 1 calc GR . . . .
C11 C 0.904(3) 0.811(2) 1.0139(17) 0.062(2) Uani 0.27(2) 1 d . U P C 1
H11A H 0.8189 0.7989 1.0170 0.094 Uiso 0.27(2) 1 calc GR . P C 1
H11B H 0.9419 0.8918 1.0329 0.094 Uiso 0.27(2) 1 calc GR . P C 1
H11C H 0.9576 0.7816 1.0612 0.094 Uiso 0.27(2) 1 calc GR . P C 1
C12 C 0.9595(18) 0.8135(9) 0.8639(11) 0.062(3) Uani 0.70(4) 1 d . U P C 1
H12A H 1.0483 0.8105 0.8843 0.093 Uiso 0.70(4) 1 calc GR . P C 1
H12B H 0.9568 0.8927 0.8838 0.093 Uiso 0.70(4) 1 calc GR . P C 1
H12C H 0.9164 0.7766 0.7900 0.093 Uiso 0.70(4) 1 calc GR . P C 1
In3 In 0.5342(3) 0.5584(3) 0.66708(18) 0.0325(5) Uani 0.0780(7) 1 d . U P A 2
In4 In 0.3557(4) 0.3895(4) 0.4870(3) 0.0318(6) Uani 0.0780(7) 1 d . U P A 2
O1 O 0.641(4) 0.670(4) 0.640(3) 0.069(10) Uiso 0.0780(7) 1 d . . P A 2
C11A C 0.9606(13) 0.8091(7) 1.0341(6) 0.063(2) Uani 0.73(2) 1 d . U P C 2
H11D H 0.9111 0.7730 1.0657 0.094 Uiso 0.73(2) 1 calc GR . P C 2
H11E H 0.9660 0.8901 1.0551 0.094 Uiso 0.73(2) 1 calc GR . P C 2
H11F H 1.0465 0.7990 1.0558 0.094 Uiso 0.73(2) 1 calc GR . P C 2
C12A C 1.006(3) 0.820(3) 0.893(3) 0.062(3) Uani 0.30(4) 1 d . U P C 2
H12D H 1.0873 0.8339 0.9480 0.093 Uiso 0.30(4) 1 calc GR . P C 2
H12E H 0.9910 0.8931 0.8907 0.093 Uiso 0.30(4) 1 calc GR . P C 2
H12F H 1.0068 0.7754 0.8283 0.093 Uiso 0.30(4) 1 calc GR . P C 2
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
0 8 -3 0.0342
0 -8 3 0.0342
-6 6 1 0.0427
6 -6 -1 0.0427
1 -2 -8 0.0140
-1 1 8 0.0068
6 0 2 0.0527
0 0 -8 0.0148
-3 -2 -5 0.0219
7 1 -7 0.0674
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
In1 In2 In1 104.505(9) . 2_666
N3 In2 In1 89.43(5) . 2_666
N3 In2 In1 90.21(6) . .
N4 In2 In1 154.14(5) . .
N4 In2 In1 100.74(5) . 2_666
N4 In2 N3 84.49(8) . .
In2 In1 In2 75.494(9) . 2_666
N1 In1 In2 147.04(6) . 2_666
N1 In1 In2 104.71(6) . .
N1 In1 N2 85.58(8) . .
N2 In1 In2 78.63(6) . .
N2 In1 In2 125.68(6) . 2_666
C13 N1 In1 126.40(19) . .
C13 N1 C1 120.1(2) . .
C13 N1 In3 118.99(19) . .
C1 N1 In1 113.18(15) . .
C1 N1 In3 118.76(17) . .
C20 N3 In2 125.2(2) . .
C20 N3 C19 120.6(2) . .
C20 N3 In4 115.9(2) . .
C19 N3 In2 113.49(16) . .
C19 N3 In4 120.20(19) . .
C25 N4 In2 114.22(15) . .
C25 N4 In4 120.86(19) . .
C23 N4 In2 124.62(18) . .
C23 N4 C25 121.1(2) . .
C23 N4 In4 116.5(2) . .
C16 N2 In1 123.43(18) . .
C16 N2 C18 118.2(2) . .
C16 N2 In3 121.5(2) . .
C18 N2 In1 117.30(16) . .
C18 N2 In3 119.06(18) . .
N3 C20 C22 123.7(3) . .
N3 C20 C21 120.8(3) . .
C22 C20 C21 115.5(2) . .
C30 C25 N4 118.8(2) . .
C26 C25 N4 120.4(2) . .
C26 C25 C30 120.6(3) . .
N1 C13 C14 118.8(3) . .
N1 C13 C15 125.5(3) . .
C15 C13 C14 115.8(2) . .
C25 C30 C31 120.8(3) . .
C29 C30 C25 118.3(3) . .
C29 C30 C31 120.9(2) . .
C25 C26 C34 121.6(3) . .
C27 C26 C25 118.7(2) . .
C27 C26 C34 119.8(3) . .
C6 C1 N1 120.0(2) . .
C6 C1 C2 120.9(3) . .
C2 C1 N1 119.1(3) . .
C20 C22 H22 114.6 . .
C23 C22 C20 130.8(2) . .
C23 C22 H22 114.6 . .
C1 C6 C7 122.3(3) . .
C1 C6 C5 118.8(3) . .
C5 C6 C7 118.9(3) . .
C26 C27 H27 119.3 . .
C28 C27 C26 121.4(3) . .
C28 C27 H27 119.3 . .
N4 C23 C22 125.0(2) . .
N4 C23 C24 118.6(3) . .
C22 C23 C24 116.4(2) . .
C1 C2 C10 122.0(3) . .
C3 C2 C1 118.1(3) . .
C3 C2 C10 119.9(3) . .
C30 C31 H31 107.4 . .
C30 C31 C33 112.5(3) . .
C32 C31 C30 110.5(2) . .
C32 C31 H31 107.4 . .
C32 C31 C33 111.3(3) . .
C33 C31 H31 107.4 . .
N3 C19 H19A 109.0 . .
N3 C19 H19B 109.0 . .
N3 C19 C18 112.9(2) . .
H19A C19 H19B 107.8 . .
C18 C19 H19A 109.0 . .
C18 C19 H19B 109.0 . .
N2 C16 C15 125.8(2) . .
N2 C16 C17 119.9(3) . .
C15 C16 C17 114.3(2) . .
N2 C18 C19 114.6(2) . .
N2 C18 H18A 108.6 . .
N2 C18 H18B 108.6 . .
C19 C18 H18A 108.6 . .
C19 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
C30 C29 H29 119.2 . .
C28 C29 C30 121.7(3) . .
C28 C29 H29 119.2 . .
C6 C7 H7 107.9 . .
C6 C7 C9 111.1(3) . .
C6 C7 C8 112.4(3) . .
C9 C7 H7 107.9 . .
C9 C7 C8 109.4(3) . .
C8 C7 H7 107.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C34 H34 107.8 . .
C26 C34 C36 111.5(2) . .
C26 C34 C35 111.7(2) . .
C36 C34 H34 107.8 . .
C35 C34 H34 107.8 . .
C35 C34 C36 110.0(2) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C6 C5 H5 119.6 . .
C4 C5 C6 120.7(3) . .
C4 C5 H5 119.6 . .
C27 C28 C29 119.3(3) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C2 C3 H3 119.3 . .
C4 C3 C2 121.4(3) . .
C4 C3 H3 119.3 . .
C13 C15 C16 131.8(3) . .
C13 C15 H15 114.1 . .
C16 C15 H15 114.1 . .
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 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
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 . .
C2 C10 H10 99.5 . .
C2 C10 C11A 109.1(4) . .
C2 C10 C12A 111.5(12) . .
C11 C10 C2 118.3(11) . .
C11 C10 H10 99.5 . .
C11 C10 C12 119.8(13) . .
C12 C10 C2 113.9(5) . .
C12 C10 H10 99.5 . .
C11A C10 C12A 94.8(13) . .
C5 C4 H4 120.0 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 120.0 . .
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 . .
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 . .
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 . .
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 . .
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 In3 In4 124.45(16) . 2_666
N1 In3 In4 140.32(19) . .
N2 In3 N1 90.52(12) . .
N2 In3 In4 121.69(16) . 2_666
N2 In3 In4 101.29(14) . .
In4 In3 In4 80.76(13) . 2_666
O1 In3 N1 101.9(12) . .
O1 In3 N2 102.3(13) . .
O1 In3 In4 112.1(12) . .
O1 In3 In4 33.6(12) . 2_666
N3 In4 In3 83.99(15) . .
N3 In4 In3 98.11(17) . 2_666
N4 In4 N3 89.88(17) . .
N4 In4 In3 132.83(19) . 2_666
N4 In4 In3 127.9(2) . .
In3 In4 In3 99.24(13) . 2_666
O1 In4 N3 111.4(14) 2_666 .
O1 In4 N4 98.4(13) 2_666 .
O1 In4 In3 132.0(13) 2_666 .
O1 In4 In3 35.7(13) 2_666 2_666
In4 O1 In3 111(2) 2_666 .
C10 C11A H11D 109.5 . .
C10 C11A H11E 109.5 . .
C10 C11A H11F 109.5 . .
H11D C11A H11E 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
C10 C12A H12D 109.5 . .
C10 C12A H12E 109.5 . .
C10 C12A H12F 109.5 . .
H12D C12A H12E 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In2 In1 3.1342(3) 2_666
In2 In1 3.1095(3) .
In2 N3 2.243(2) .
In2 N4 2.234(2) .
In1 In2 3.1342(3) 2_666
In1 N1 2.227(2) .
In1 N2 2.308(2) .
N1 C13 1.330(3) .
N1 C1 1.437(3) .
N1 In3 2.214(3) .
N3 C20 1.323(3) .
N3 C19 1.460(4) .
N3 In4 2.155(5) .
N4 C25 1.434(4) .
N4 C23 1.332(3) .
N4 In4 2.106(4) .
N2 C16 1.326(4) .
N2 C18 1.471(4) .
N2 In3 2.123(3) .
C20 C22 1.407(4) .
C20 C21 1.509(4) .
C25 C30 1.414(4) .
C25 C26 1.405(4) .
C13 C14 1.518(4) .
C13 C15 1.386(4) .
C30 C31 1.520(4) .
C30 C29 1.389(4) .
C26 C27 1.391(4) .
C26 C34 1.519(4) .
C1 C6 1.399(4) .
C1 C2 1.411(4) .
C22 H22 0.9500 .
C22 C23 1.393(4) .
C6 C7 1.518(4) .
C6 C5 1.401(4) .
C27 H27 0.9500 .
C27 C28 1.383(4) .
C23 C24 1.515(4) .
C2 C3 1.399(4) .
C2 C10 1.515(5) .
C31 H31 1.0000 .
C31 C32 1.519(4) .
C31 C33 1.527(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C18 1.523(4) .
C16 C15 1.405(4) .
C16 C17 1.524(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C29 H29 0.9500 .
C29 C28 1.385(4) .
C7 H7 1.0000 .
C7 C9 1.525(4) .
C7 C8 1.535(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C34 H34 1.0000 .
C34 C36 1.529(4) .
C34 C35 1.527(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C5 H5 0.9500 .
C5 C4 1.382(5) .
C28 H28 0.9500 .
C3 H3 0.9500 .
C3 C4 1.376(5) .
C15 H15 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C10 H10 1.0000 .
C10 C11 1.40(2) .
C10 C12 1.499(11) .
C10 C11A 1.572(9) .
C10 C12A 1.60(3) .
C4 H4 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
In3 In4 3.106(5) 2_666
In3 In4 2.810(5) .
In3 O1 1.94(4) .
In4 In3 3.106(5) 2_666
In4 O1 1.84(4) 2_666
O1 In4 1.84(4) 2_666
C11A H11D 0.9800 .
C11A H11E 0.9800 .
C11A H11F 0.9800 .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 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
In2 N3 C20 C22 15.0(4)
In2 N3 C20 C21 -166.5(2)
In2 N3 C19 C18 -84.8(2)
In2 N4 C25 C30 96.1(2)
In2 N4 C25 C26 -78.9(2)
In2 N4 C23 C22 -10.7(4)
In2 N4 C23 C24 171.28(19)
In1 N1 C13 C14 -173.9(2)
In1 N1 C13 C15 5.5(4)
In1 N1 C1 C6 -98.6(2)
In1 N1 C1 C2 78.1(2)
In1 N2 C16 C15 -11.8(4)
In1 N2 C16 C17 168.1(2)
In1 N2 C18 C19 32.4(3)
N1 C13 C15 C16 1.6(6)
N1 C1 C6 C7 -2.5(4)
N1 C1 C6 C5 177.3(2)
N1 C1 C2 C3 -176.8(2)
N1 C1 C2 C10 5.5(4)
N3 C20 C22 C23 8.5(5)
N3 C19 C18 N2 70.9(3)
N4 C25 C30 C31 4.6(3)
N4 C25 C30 C29 -173.6(2)
N4 C25 C26 C27 173.6(2)
N4 C25 C26 C34 -6.5(4)
N2 C16 C15 C13 2.4(6)
C20 N3 C19 C18 104.6(3)
C20 C22 C23 N4 -11.0(5)
C20 C22 C23 C24 167.1(3)
C25 N4 C23 C22 172.3(2)
C25 N4 C23 C24 -5.8(4)
C25 C30 C31 C32 -93.5(3)
C25 C30 C31 C33 141.5(3)
C25 C30 C29 C28 -0.4(4)
C25 C26 C27 C28 0.1(4)
C25 C26 C34 C36 -112.3(3)
C25 C26 C34 C35 124.1(3)
C13 N1 C1 C6 87.9(3)
C13 N1 C1 C2 -95.4(3)
C30 C25 C26 C27 -1.3(4)
C30 C25 C26 C34 178.6(2)
C30 C29 C28 C27 -0.8(4)
C26 C25 C30 C31 179.6(2)
C26 C25 C30 C29 1.4(4)
C26 C27 C28 C29 0.9(4)
C1 N1 C13 C14 -1.3(4)
C1 N1 C13 C15 178.1(3)
C1 C6 C7 C9 118.2(3)
C1 C6 C7 C8 -118.9(3)
C1 C6 C5 C4 -0.7(4)
C1 C2 C3 C4 -0.5(4)
C1 C2 C10 C11 86.7(17)
C1 C2 C10 C12 -124.6(9)
C1 C2 C10 C11A 110.6(5)
C1 C2 C10 C12A -146.0(14)
C6 C1 C2 C3 -0.1(4)
C6 C1 C2 C10 -177.8(2)
C6 C5 C4 C3 0.1(4)
C27 C26 C34 C36 67.5(3)
C27 C26 C34 C35 -56.1(3)
C23 N4 C25 C30 -86.6(3)
C23 N4 C25 C26 98.4(3)
C2 C1 C6 C7 -179.1(2)
C2 C1 C6 C5 0.7(4)
C2 C3 C4 C5 0.5(5)
C31 C30 C29 C28 -178.6(3)
C19 N3 C20 C22 -175.5(2)
C19 N3 C20 C21 3.0(4)
C16 N2 C18 C19 -159.2(2)
C18 N2 C16 C15 -179.4(3)
C18 N2 C16 C17 0.5(4)
C29 C30 C31 C32 84.7(3)
C29 C30 C31 C33 -40.4(4)
C7 C6 C5 C4 179.2(3)
C34 C26 C27 C28 -179.8(3)
C14 C13 C15 C16 -179.0(3)
C21 C20 C22 C23 -170.0(3)
C5 C6 C7 C9 -61.6(4)
C5 C6 C7 C8 61.3(4)
C3 C2 C10 C11 -91.0(17)
C3 C2 C10 C12 57.8(9)
C3 C2 C10 C11A -67.1(6)
C3 C2 C10 C12A 36.3(14)
C17 C16 C15 C13 -177.5(3)
C10 C2 C3 C4 177.3(3)
In3 N1 C13 C14 161.6(3)
In3 N1 C13 C15 -19.0(4)
In3 N1 C1 C6 -75.1(3)
In3 N1 C1 C2 101.6(3)
In3 N2 C16 C15 13.5(4)
In3 N2 C16 C17 -166.6(2)
In3 N2 C18 C19 8.3(3)
In4 N3 C20 C22 25.0(3)
In4 N3 C20 C21 -156.5(2)
In4 N3 C19 C18 -96.7(3)
In4 N4 C25 C30 108.1(3)
In4 N4 C25 C26 -66.9(3)
In4 N4 C23 C22 -21.8(4)
In4 N4 C23 C24 160.2(2)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 239 46 'not fully occupied toluene'
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
-0.0027 7.9981 -2.9904 -0.3150 0.0272 0.9231
0.0027 -7.9981 2.9904 0.3150 -0.0272 -0.9231
-6.0021 5.9968 1.0090 0.5619 -0.0776 0.8310
6.0021 -5.9968 -1.0090 -0.5619 0.0776 -0.8310
1.0027 -2.0091 -8.0030 -0.2200 -0.9367 -0.3042
-1.0022 1.0088 8.0018 0.2518 0.8901 0.1865
5.9988 0.0080 1.9984 -0.6921 0.7032 -0.1065
0.0019 -0.0096 -8.0003 -0.1615 -0.9222 -0.0490
-2.9976 -2.0092 -5.0018 0.3289 -0.9060 -0.2066
7.0004 0.9984 -7.0009 -1.0278 -0.2088 -0.0638
