# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_495f
_database_code_depnum_ccdc_archive 'CCDC 1536499'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
_audit_creation_date             2016-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H34 Cl In N4'
_chemical_formula_sum            'C16 H34 Cl In N4'
_chemical_formula_weight         432.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In1 N4 C16 H34 Cl1'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   11.6991(3)
_cell_length_b                   12.9664(2)
_cell_length_c                   14.0745(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.735(3)
_cell_angle_gamma                90
_cell_volume                     2044.61(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    113.4(3)
_cell_measurement_theta_max      76.0690
_cell_measurement_theta_min      5.1960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.446
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.4048
_exptl_crystal_size_mid          0.2166
_exptl_crystal_size_min          0.1509
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.394
_diffrn_reflns_theta_min         5.218
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113.4(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00   -2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  125.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega -124.00  -79.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   12.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   57.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
  4 omega   79.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   29.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 13 omega -124.00  -79.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega   15.00  117.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   38.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 15 omega    8.00  120.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 16 omega   29.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 17 omega   83.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
 18 omega   82.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
 19 omega   82.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 20 omega   82.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
 21 omega   52.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
 22 omega -124.00  -79.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 23 omega  -90.00   10.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  111.0000  128.0000 100

#__ type_ start__ end____ width___ exp.time_
 24 omega    8.00  120.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega   83.00  148.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0553325000
_diffrn_orient_matrix_UB_12      0.0180606000
_diffrn_orient_matrix_UB_13      0.0855788000
_diffrn_orient_matrix_UB_21      -0.0184115000
_diffrn_orient_matrix_UB_22      0.1146762000
_diffrn_orient_matrix_UB_23      -0.0288503000
_diffrn_orient_matrix_UB_31      -0.1245415000
_diffrn_orient_matrix_UB_32      -0.0250551000
_diffrn_orient_matrix_UB_33      -0.0701261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2025
_reflns_number_total             2114
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+3.1025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.5063(3) 0.24479(16) 0.5039(2) 0.0273(5) Uani 1 1 d . . . . .
H1 H 0.5825 0.2586 0.5569 0.033 Uiso 1 1 calc R . . . .
C2 C 0.4380(2) 0.1609(2) 0.54097(19) 0.0338(5) Uani 1 1 d . . . . .
H2A H 0.3613 0.1485 0.4911 0.051 Uiso 1 1 calc GR . . . .
H2B H 0.4238 0.1834 0.6031 0.051 Uiso 1 1 calc GR . . . .
H2C H 0.4850 0.0972 0.5525 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.4341(2) 0.3446(2) 0.4837(2) 0.0337(6) Uani 1 1 d . . . . .
H3A H 0.4796 0.3978 0.4609 0.050 Uiso 1 1 calc GR . . . .
H3B H 0.4177 0.3677 0.5448 0.050 Uiso 1 1 calc GR . . . .
H3C H 0.3585 0.3324 0.4324 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.6349(2) 0.16312(16) 0.41503(16) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.7133(2) 0.11002(19) 0.50502(16) 0.0268(5) Uani 1 1 d . . . . .
H5A H 0.7025 0.0352 0.4974 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.6917 0.1327 0.5640 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.7969 0.1275 0.5125 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.74547(19) 0.09745(17) 0.30127(16) 0.0221(4) Uani 1 1 d . . . . .
H6 H 0.8090 0.0778 0.3630 0.027 Uiso 1 1 calc R . . . .
C7 C 0.8023(2) 0.15701(19) 0.23318(18) 0.0299(5) Uani 1 1 d . . . . .
H7A H 0.7401 0.1793 0.1739 0.045 Uiso 1 1 calc GR . . . .
H7B H 0.8594 0.1124 0.2136 0.045 Uiso 1 1 calc GR . . . .
H7C H 0.8441 0.2176 0.2683 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.6838(2) -0.0004(2) 0.2509(2) 0.0340(5) Uani 1 1 d . . . . .
H8A H 0.6491 -0.0375 0.2966 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.7424 -0.0446 0.2331 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.6206 0.0183 0.1909 0.051 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.5000 0.43088(6) 0.2500 0.03178(18) Uani 1 2 d S T P . .
In1 In 0.5000 0.24763(2) 0.2500 0.01957(9) Uani 1 2 d S T P . .
N1 N 0.53606(17) 0.21410(15) 0.41344(14) 0.0225(4) Uani 1 1 d . . . . .
N2 N 0.65927(17) 0.16462(14) 0.32788(13) 0.0219(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.528(3) . ?
C1 C3 1.527(3) . ?
C1 N1 1.468(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.500(3) . ?
C4 In1 2.641(2) . ?
C4 N1 1.327(3) . ?
C4 N2 1.337(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.525(3) . ?
C6 C8 1.529(3) . ?
C6 N2 1.461(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl1 In1 2.3761(8) . ?
In1 C4 2.641(2) 2_655 ?
In1 N1 2.2582(18) . ?
In1 N1 2.2582(18) 2_655 ?
In1 N2 2.1577(18) 2_655 ?
In1 N2 2.1577(18) . ?

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
C2 C1 H1 108.3 . . ?
C3 C1 H1 108.3 . . ?
C3 C1 C2 110.5(2) . . ?
N1 C1 H1 108.3 . . ?
N1 C1 C2 112.42(19) . . ?
N1 C1 C3 109.0(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 In1 176.54(16) . . ?
N1 C4 C5 124.1(2) . . ?
N1 C4 In1 58.74(11) . . ?
N1 C4 N2 113.1(2) . . ?
N2 C4 C5 122.8(2) . . ?
N2 C4 In1 54.43(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6 109.0 . . ?
C7 C6 C8 111.22(19) . . ?
C8 C6 H6 109.0 . . ?
N2 C6 H6 109.0 . . ?
N2 C6 C7 108.52(18) . . ?
N2 C6 C8 110.20(18) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 In1 C4 130.97(9) . 2_655 ?
Cl1 In1 C4 114.51(4) . 2_655 ?
Cl1 In1 C4 114.51(4) . . ?
N1 In1 C4 134.83(7) 2_655 . ?
N1 In1 C4 134.83(7) . 2_655 ?
N1 In1 C4 30.15(7) . . ?
N1 In1 C4 30.15(7) 2_655 2_655 ?
N1 In1 Cl1 101.10(5) . . ?
N1 In1 Cl1 101.10(5) 2_655 . ?
N1 In1 N1 157.80(10) 2_655 . ?
N2 In1 C4 116.73(7) . 2_655 ?
N2 In1 C4 30.27(7) 2_655 2_655 ?
N2 In1 C4 30.27(7) . . ?
N2 In1 C4 116.73(7) 2_655 . ?
N2 In1 Cl1 119.92(5) . . ?
N2 In1 Cl1 119.92(5) 2_655 . ?
N2 In1 N1 107.59(7) 2_655 . ?
N2 In1 N1 60.38(7) . . ?
N2 In1 N1 60.38(7) 2_655 2_655 ?
N2 In1 N1 107.58(7) . 2_655 ?
N2 In1 N2 120.15(10) . 2_655 ?
C1 N1 In1 144.07(16) . . ?
C4 N1 C1 122.9(2) . . ?
C4 N1 In1 91.11(13) . . ?
C4 N2 C6 124.88(18) . . ?
C4 N2 In1 95.30(14) . . ?
C6 N2 In1 136.57(14) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C4 -87.9(3) . . . . ?
C2 C1 N1 In1 113.2(3) . . . . ?
C3 C1 N1 C4 149.2(2) . . . . ?
C3 C1 N1 In1 -9.7(4) . . . . ?
C5 C4 N1 C1 14.5(3) . . . . ?
C5 C4 N1 In1 -177.70(19) . . . . ?
C5 C4 N2 C6 15.0(3) . . . . ?
C5 C4 N2 In1 177.53(18) . . . . ?
C7 C6 N2 C4 -146.6(2) . . . . ?
C7 C6 N2 In1 59.2(3) . . . . ?
C8 C6 N2 C4 91.4(3) . . . . ?
C8 C6 N2 In1 -62.8(3) . . . . ?
In1 C4 N1 C1 -167.8(2) . . . . ?
In1 C4 N2 C6 -162.5(2) . . . . ?
N1 C4 N2 C6 -165.74(19) . . . . ?
N1 C4 N2 In1 -3.25(19) . . . . ?
N2 C4 N1 C1 -164.71(19) . . . . ?
N2 C4 N1 In1 3.09(18) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 0 4 0.1589 6.0000 0.0000 4.0000 0.0103 -0.2259 -1.0278
-6 0 -4 0.2233 -6.0000 -0.0000 -4.0000 -0.0103 0.2259 1.0278
1 8 -1 0.1291 1.0000 8.0000 -1.0000 0.0036 0.9278 -0.2549
-1 -8 1 0.0758 -1.0000 -8.0000 1.0000 -0.0036 -0.9278 0.2549
5 4 -6 0.0916 5.0000 4.0000 -6.0000 -0.7179 0.5397 -0.3022
-6 -4 6 0.0780 -6.0000 -4.0000 6.0000 0.7732 -0.5213 0.4267
-5 -4 7 0.0679 -5.0000 -4.0000 7.0000 0.8035 -0.5686 0.2320
6 1 -7 0.0788 6.0000 1.0000 -7.0000 -0.9130 0.2062 -0.2814
-7 -1 6 0.0895 -7.0000 -1.0000 6.0000 0.8827 -0.1589 0.4761
-5 -1 8 0.0876 -5.0000 -1.0000 8.0000 0.9432 -0.2534 0.0868
7 1 -6 0.1009 7.0000 1.0000 -6.0000 -0.8827 0.1589 -0.4761
-3 2 9 0.1379 -3.0000 2.0000 9.0000 0.9723 0.0249 -0.3076
-1 -3 -8 0.1818 -1.0000 -3.0000 -8.0000 -0.6835 -0.0948 0.7607
-5 6 4 0.0373 -5.0000 6.0000 4.0000 0.7273 0.6647 0.1919

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_494ff
_database_code_depnum_ccdc_archive 'CCDC 1536498'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
_audit_creation_date             2016-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H37 In N4'
_chemical_formula_sum            'C17 H37 In N4'
_chemical_formula_weight         412.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In1 N4 C17 H37'
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   11.7664(8)
_cell_length_b                   12.9424(6)
_cell_length_c                   14.2147(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.885(7)
_cell_angle_gamma                90
_cell_volume                     2071.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    113.3(6)
_cell_measurement_theta_max      75.9650
_cell_measurement_theta_min      3.2090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.123
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.4731
_exptl_crystal_size_mid          0.2283
_exptl_crystal_size_min          0.1752
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.830
_diffrn_reflns_theta_min         5.207
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113.3(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -124.00  -79.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302 -125.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   12.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   83.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00  143.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega -120.00   -8.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 12 omega  -68.00   35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302   38.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
 13 omega   12.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   57.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
 14 omega   82.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
 17 omega   79.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 18 omega   85.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
 19 omega   83.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
 20 omega   12.00   83.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2302   57.0000  -30.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0591293000
_diffrn_orient_matrix_UB_12      0.0072665000
_diffrn_orient_matrix_UB_13      0.0833114000
_diffrn_orient_matrix_UB_21      -0.0003631000
_diffrn_orient_matrix_UB_22      -0.1187243000
_diffrn_orient_matrix_UB_23      0.0065093000
_diffrn_orient_matrix_UB_31      0.1233766000
_diffrn_orient_matrix_UB_32      0.0030432000
_diffrn_orient_matrix_UB_33      0.0765972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2039
_reflns_number_total             2126
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+5.4298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H9C(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.7367(2) 0.3942(2) 0.2968(2) 0.0234(5) Uani 1 1 d . . . . .
H1 H 0.8000 0.4159 0.3573 0.028 Uiso 1 1 calc R . . . .
C2 C 0.6745(3) 0.4909(2) 0.2448(3) 0.0345(7) Uani 1 1 d . . . . .
H2A H 0.6115 0.4707 0.1858 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.7323 0.5346 0.2259 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.6399 0.5293 0.2891 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.7941(3) 0.3322(2) 0.2317(2) 0.0293(6) Uani 1 1 d . . . . .
H3A H 0.8345 0.2718 0.2680 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.8518 0.3756 0.2124 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.7327 0.3092 0.1727 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.6297(2) 0.3333(2) 0.4124(2) 0.0227(5) Uani 1 1 d . . . . .
C5 C 0.7089(3) 0.3902(2) 0.4986(2) 0.0281(6) Uani 1 1 d . . . . .
H5A H 0.7908 0.3662 0.5106 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.6827 0.3771 0.5569 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.7048 0.4644 0.4845 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.5069(3) 0.2561(2) 0.5059(2) 0.0291(6) Uani 1 1 d . . . . .
H6 H 0.5839 0.2461 0.5582 0.035 Uiso 1 1 calc R . . . .
C7 C 0.4369(3) 0.3408(3) 0.5394(2) 0.0338(7) Uani 1 1 d . . . . .
H7A H 0.4813 0.4059 0.5470 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.4250 0.3213 0.6025 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.3596 0.3496 0.4902 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.4388(3) 0.1543(2) 0.4919(3) 0.0373(7) Uani 1 1 d . . . . .
H8A H 0.3637 0.1622 0.4396 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.4222 0.1353 0.5533 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.4865 0.1001 0.4736 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.5000 0.0685(3) 0.2500 0.0408(12) Uani 1 2 d S T P . .
H9A H 0.5665 0.0432 0.2279 0.061 Uiso 0.5 1 calc GR . . A -1
H9B H 0.4251 0.0432 0.2054 0.061 Uiso 0.5 1 calc GR . . A -1
H9C H 0.5084 0.0432 0.3167 0.061 Uiso 0.5 1 calc GR . . A -1
In1 In 0.5000 0.23434(2) 0.2500 0.02034(9) Uani 1 2 d S T P . .
N1 N 0.6522(2) 0.32826(17) 0.32590(17) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.5327(2) 0.28239(18) 0.41396(17) 0.0233(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.527(4) . ?
C1 C3 1.524(4) . ?
C1 N1 1.458(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.499(4) . ?
C4 In1 2.693(3) . ?
C4 N1 1.332(3) . ?
C4 N2 1.324(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.528(4) . ?
C6 C8 1.524(4) . ?
C6 N2 1.465(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 In1 2.147(4) . ?
In1 C4 2.693(3) 2_655 ?
In1 N1 2.174(2) 2_655 ?
In1 N1 2.174(2) . ?
In1 N2 2.334(2) 2_655 ?
In1 N2 2.334(2) . ?

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
C2 C1 H1 108.6 . . ?
C3 C1 H1 108.6 . . ?
C3 C1 C2 111.8(2) . . ?
N1 C1 H1 108.6 . . ?
N1 C1 C2 110.3(2) . . ?
N1 C1 C3 108.8(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 In1 175.52(19) . . ?
N1 C4 C5 122.4(2) . . ?
N1 C4 In1 53.17(14) . . ?
N2 C4 C5 124.4(2) . . ?
N2 C4 In1 60.06(14) . . ?
N2 C4 N1 113.2(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6 108.4 . . ?
C8 C6 H6 108.4 . . ?
C8 C6 C7 110.5(3) . . ?
N2 C6 H6 108.4 . . ?
N2 C6 C7 112.4(2) . . ?
N2 C6 C8 108.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
In1 C9 H9A 109.5 . . ?
In1 C9 H9B 109.5 . . ?
In1 C9 H9C 109.5 . . ?
C4 In1 C4 123.21(11) 2_655 . ?
C9 In1 C4 118.40(5) . 2_655 ?
C9 In1 C4 118.40(5) . . ?
C9 In1 N1 124.00(6) . 2_655 ?
C9 In1 N1 124.00(6) . . ?
C9 In1 N2 105.46(6) . . ?
C9 In1 N2 105.45(6) . 2_655 ?
N1 In1 C4 109.85(8) . 2_655 ?
N1 In1 C4 29.38(8) 2_655 2_655 ?
N1 In1 C4 109.85(8) 2_655 . ?
N1 In1 C4 29.38(8) . . ?
N1 In1 N1 112.01(12) . 2_655 ?
N1 In1 N2 58.82(8) 2_655 2_655 ?
N1 In1 N2 102.69(8) 2_655 . ?
N1 In1 N2 102.69(8) . 2_655 ?
N1 In1 N2 58.82(8) . . ?
N2 In1 C4 128.12(8) . 2_655 ?
N2 In1 C4 29.44(8) . . ?
N2 In1 C4 29.44(8) 2_655 2_655 ?
N2 In1 C4 128.12(8) 2_655 . ?
N2 In1 N2 149.09(11) . 2_655 ?
C1 N1 In1 135.89(18) . . ?
C4 N1 C1 124.6(2) . . ?
C4 N1 In1 97.45(17) . . ?
C4 N2 C6 122.3(2) . . ?
C4 N2 In1 90.50(16) . . ?
C6 N2 In1 144.31(19) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C4 -91.1(3) . . . . ?
C2 C1 N1 In1 68.3(3) . . . . ?
C3 C1 N1 C4 145.9(3) . . . . ?
C3 C1 N1 In1 -54.6(3) . . . . ?
C5 C4 N1 C1 -14.8(4) . . . . ?
C5 C4 N1 In1 179.5(2) . . . . ?
C5 C4 N2 C6 -14.5(4) . . . . ?
C5 C4 N2 In1 -179.5(2) . . . . ?
C7 C6 N2 C4 89.3(3) . . . . ?
C7 C6 N2 In1 -117.1(3) . . . . ?
C8 C6 N2 C4 -148.0(3) . . . . ?
C8 C6 N2 In1 5.6(4) . . . . ?
In1 C4 N1 C1 165.7(3) . . . . ?
In1 C4 N2 C6 165.0(3) . . . . ?
N1 C4 N2 C6 164.7(2) . . . . ?
N1 C4 N2 In1 -0.3(2) . . . . ?
N2 C4 N1 C1 166.1(2) . . . . ?
N2 C4 N1 In1 0.4(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-5 -2 -5 0.1399 -5.0000 -2.0000 -5.0001 -0.1354 0.2067 -1.0060
-3 7 4 0.1195 -3.0000 7.0000 4.0000 0.5615 -0.8039 -0.0424
5 2 5 0.2514 5.0000 2.0000 5.0001 0.1354 -0.2067 1.0060
3 -7 -4 0.1057 3.0000 -7.0000 -4.0000 -0.5615 0.8039 0.0424
-6 -5 4 0.0555 -6.0000 -5.0001 3.9999 0.6517 0.6218 -0.4491
2 -8 -2 0.0964 2.0000 -8.0000 -2.0001 -0.3430 0.9361 0.0692
-2 8 2 0.1196 -2.0000 8.0000 2.0001 0.3430 -0.9361 -0.0692
6 -4 -5 0.1409 6.0000 -4.0000 -5.0000 -0.8004 0.4402 0.3451
-6 4 5 0.1354 -6.0000 4.0000 5.0000 0.8004 -0.4402 -0.3451
6 -3 -7 0.0898 6.0000 -2.9999 -7.0000 -0.9598 0.3084 0.1950
-5 3 8 0.1104 -5.0000 2.9999 8.0000 0.9839 -0.3023 0.0050
1 8 0 0.0770 1.0000 8.0000 0.0001 -0.0010 -0.9502 0.1477
-6 -5 0 0.1087 -6.0000 -5.0001 -0.0001 0.3184 0.5958 -0.7555
0 -8 1 0.0734 -0.0000 -8.0000 0.9999 0.0252 0.9563 0.0522

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cvd479
_database_code_depnum_ccdc_archive 'CCDC 1536497'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H51 In N6'
_chemical_formula_weight         538.53

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'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   16.0982(5)
_cell_length_b                   16.0982(5)
_cell_length_c                   9.5045(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2133.12(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3529
_cell_measurement_theta_min      5.467
_cell_measurement_theta_max      76.253

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             858
_exptl_absorpt_coefficient_mu    6.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3589
_exptl_absorpt_correction_T_max  0.5804
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'omega scan'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4372
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1869
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.50
_diffrn_reflns_theta_max         75.56
_reflns_number_total             1869
_reflns_number_gt                1869
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0666P)²+3.4788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_number_reflns         1869
_refine_ls_number_parameters     89
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002

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 0.0000 0.0000 0.95657(17) 0.02720(14) Uani 1 3 d S . .
N2 N 0.1356(4) 0.0210(5) 0.8585(6) 0.0345(11) Uani 1 1 d D . .
N1 N 0.0675(9) -0.0783(11) 1.0534(4) 0.0345(11) Uani 1 1 d D . .
C1 C 0.1491(5) -0.0316(5) 0.9565(7) 0.0372(16) Uani 1 1 d . A .
C2 C 0.2320(7) -0.0486(8) 0.9576(9) 0.054(2) Uani 1 1 d . . .
H2A H 0.2213 -0.0978 0.8879 0.081 Uiso 0.813(11) 1 calc PR A 1
H2B H 0.2382 -0.0704 1.0513 0.081 Uiso 0.813(11) 1 calc PR A 1
H2C H 0.2908 0.0111 0.9344 0.081 Uiso 0.813(11) 1 calc PR A 1
H2D H 0.2440 -0.0623 0.8638 0.081 Uiso 0.187(11) 1 d PR A 2
H2E H 0.2176 -0.1021 1.0178 0.081 Uiso 0.187(11) 1 d PR A 2
H2F H 0.2879 0.0076 0.9922 0.081 Uiso 0.187(11) 1 d PR A 2
C21B C 0.2088(11) 0.0822(11) 0.7450(16) 0.0362(16) Uani 0.813(11) 1 d P A 1
H21B H 0.2731 0.0903 0.7679 0.043 Uiso 0.813(11) 1 calc PR A 1
C22B C 0.1727(10) 0.0293(10) 0.6073(13) 0.0539(15) Uani 0.813(11) 1 d PD A 1
H22E H 0.1027 -0.0012 0.6038 0.081 Uiso 0.813(11) 1 calc PR A 1
H22F H 0.1913 -0.0200 0.5996 0.081 Uiso 0.813(11) 1 calc PR A 1
H22G H 0.2008 0.0746 0.5291 0.081 Uiso 0.813(11) 1 calc PR A 1
C23B C 0.2147(11) 0.1716(10) 0.7375(14) 0.0539(15) Uani 0.813(11) 1 d PD A 1
H23E H 0.1851 0.1813 0.8214 0.081 Uiso 0.813(11) 1 calc PR A 1
H23F H 0.1809 0.1742 0.6533 0.081 Uiso 0.813(11) 1 calc PR A 1
H23G H 0.2822 0.2222 0.7324 0.081 Uiso 0.813(11) 1 calc PR A 1
C21A C 0.193(3) 0.114(2) 0.775(4) 0.0362(16) Uani 0.187(11) 1 d PD A 2
H21A H 0.2528 0.1100 0.7815 0.043 Uiso 0.187(11) 1 calc PR A 2
C22A C 0.190(5) 0.104(4) 0.618(4) 0.0539(15) Uani 0.187(11) 1 d PD A 2
H22A H 0.1388 0.1134 0.5801 0.081 Uiso 0.187(11) 1 calc PR A 2
H22B H 0.1775 0.0395 0.5936 0.081 Uiso 0.187(11) 1 calc PR A 2
H22C H 0.2517 0.1520 0.5783 0.081 Uiso 0.187(11) 1 calc PR A 2
C23A C 0.244(4) 0.215(3) 0.825(4) 0.0539(15) Uani 0.187(11) 1 d PD A 2
H23A H 0.2887 0.2565 0.7525 0.081 Uiso 0.187(11) 1 calc PR A 2
H23B H 0.2795 0.2199 0.9113 0.081 Uiso 0.187(11) 1 calc PR A 2
H23C H 0.1972 0.2357 0.8448 0.081 Uiso 0.187(11) 1 calc PR A 2
C11 C 0.0660(7) -0.1402(11) 1.1632(12) 0.0362(16) Uani 1 1 d D A .
H11A H 0.1075 -0.1676 1.1366 0.043 Uiso 0.813(11) 1 calc PR A 1
H11B H 0.0683 -0.1969 1.1314 0.043 Uiso 0.187(11) 1 d PR A 2
C12A C -0.0355(9) -0.2174(9) 1.1695(11) 0.0539(15) Uani 0.813(11) 1 d P A 1
H12A H -0.0437 -0.2620 1.2455 0.081 Uiso 0.813(11) 1 calc PR A 1
H12B H -0.0537 -0.2520 1.0797 0.081 Uiso 0.813(11) 1 calc PR A 1
H12C H -0.0763 -0.1894 1.1873 0.081 Uiso 0.813(11) 1 calc PR A 1
C13A C 0.1020(13) -0.0834(12) 1.3094(14) 0.0539(15) Uani 0.813(11) 1 d P A 1
H13A H 0.0596 -0.0588 1.3367 0.081 Uiso 0.813(11) 1 calc PR A 1
H13B H 0.1676 -0.0298 1.2985 0.081 Uiso 0.813(11) 1 calc PR A 1
H13C H 0.1007 -0.1270 1.3825 0.081 Uiso 0.813(11) 1 calc PR A 1
C12B C -0.003(4) -0.169(4) 1.304(6) 0.0539(15) Uani 0.187(11) 1 d P A 2
H12D H 0.0247 -0.1901 1.3787 0.081 Uiso 0.187(11) 1 calc PR A 2
H12E H -0.0672 -0.2219 1.2806 0.081 Uiso 0.187(11) 1 calc PR A 2
H12F H -0.0068 -0.1137 1.3359 0.081 Uiso 0.187(11) 1 calc PR A 2
C13B C 0.163(2) -0.081(3) 1.241(4) 0.0539(15) Uani 0.187(11) 1 d PD A 2
H13D H 0.2093 -0.0303 1.1785 0.081 Uiso 0.187(11) 1 calc PR A 2
H13E H 0.1883 -0.1235 1.2669 0.081 Uiso 0.187(11) 1 calc PR A 2
H13F H 0.1539 -0.0523 1.3257 0.081 Uiso 0.187(11) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 2.233(5) 2 ?
In1 N1 2.233(5) 3 ?
In1 N1 2.233(5) . ?
In1 N2 2.238(6) 2 ?
In1 N2 2.238(6) 3 ?
In1 N2 2.238(6) . ?
In1 C1 2.692(7) 2 ?
In1 C1 2.692(7) 3 ?
In1 C1 2.692(7) . ?
N2 C1 1.348(10) . ?
N2 C21A 1.533(18) . ?
N2 C21B 1.537(16) . ?
N1 C11 1.434(18) . ?
N1 C1 1.467(13) . ?
C1 C2 1.489(11) . ?
C21B C23B 1.40(2) . ?
C21B C22B 1.51(2) . ?
C21A C23A 1.486(19) . ?
C21A C22A 1.499(19) . ?
C11 C12A 1.479(16) . ?
C11 C13B 1.554(18) . ?
C11 C13A 1.60(2) . ?
C11 C12B 1.65(5) . ?

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
N1 In1 N1 104.19(14) 2 3 ?
N1 In1 N1 104.19(14) 2 . ?
N1 In1 N1 104.19(13) 3 . ?
N1 In1 N2 62.9(3) 2 2 ?
N1 In1 N2 91.0(4) 3 2 ?
N1 In1 N2 162.4(4) . 2 ?
N1 In1 N2 162.4(4) 2 3 ?
N1 In1 N2 62.9(3) 3 3 ?
N1 In1 N2 91.0(4) . 3 ?
N2 In1 N2 103.87(18) 2 3 ?
N1 In1 N2 91.0(4) 2 . ?
N1 In1 N2 162.4(4) 3 . ?
N1 In1 N2 62.9(3) . . ?
N2 In1 N2 103.87(18) 2 . ?
N2 In1 N2 103.87(18) 3 . ?
N1 In1 C1 33.0(3) 2 2 ?
N1 In1 C1 96.4(4) 3 2 ?
N1 In1 C1 136.7(4) . 2 ?
N2 In1 C1 30.0(2) 2 2 ?
N2 In1 C1 132.2(2) 3 2 ?
N2 In1 C1 101.2(2) . 2 ?
N1 In1 C1 136.7(4) 2 3 ?
N1 In1 C1 33.0(3) 3 3 ?
N1 In1 C1 96.4(4) . 3 ?
N2 In1 C1 101.2(2) 2 3 ?
N2 In1 C1 30.0(2) 3 3 ?
N2 In1 C1 132.2(2) . 3 ?
C1 In1 C1 120.000(1) 2 3 ?
N1 In1 C1 96.4(4) 2 . ?
N1 In1 C1 136.7(4) 3 . ?
N1 In1 C1 33.0(3) . . ?
N2 In1 C1 132.2(2) 2 . ?
N2 In1 C1 101.2(2) 3 . ?
N2 In1 C1 30.0(2) . . ?
C1 In1 C1 120.000(3) 2 . ?
C1 In1 C1 120.000(2) 3 . ?
C1 N2 C21A 140(2) . . ?
C1 N2 C21B 125.0(8) . . ?
C21A N2 C21B 27.8(17) . . ?
C1 N2 In1 94.0(4) . . ?
C21A N2 In1 115(2) . . ?
C21B N2 In1 140.1(7) . . ?
C11 N1 C1 120.8(6) . . ?
C11 N1 In1 148.0(7) . . ?
C1 N1 In1 90.9(5) . . ?
N2 C1 N1 111.8(6) . . ?
N2 C1 C2 124.1(7) . . ?
N1 C1 C2 123.8(7) . . ?
N2 C1 In1 56.0(3) . . ?
N1 C1 In1 56.1(3) . . ?
C2 C1 In1 179.5(6) . . ?
C23B C21B C22B 110.2(11) . . ?
C23B C21B N2 109.3(13) . . ?
C22B C21B N2 106.9(10) . . ?
C23A C21A C22A 114(3) . . ?
C23A C21A N2 130(3) . . ?
C22A C21A N2 116(3) . . ?
N1 C11 C12A 104.0(11) . . ?
N1 C11 C13B 105.0(15) . . ?
C12A C11 C13B 147.9(17) . . ?
N1 C11 C13A 111.0(13) . . ?
C12A C11 C13A 112.1(9) . . ?
C13B C11 C13A 43(2) . . ?
N1 C11 C12B 124(2) . . ?
C12A C11 C12B 55(2) . . ?
C13B C11 C12B 97(3) . . ?
C13A C11 C12B 57(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        75.56
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.090
