# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_I_SIMesGa
_database_code_depnum_ccdc_archive 'CCDC 1477678'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H35 Ga N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         421.26
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.6361(8)
_cell_length_b                   16.5723(7)
_cell_length_c                   15.9218(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4653.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9341
_cell_measurement_theta_min      2.5585
_cell_measurement_theta_max      24.8180
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792

_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            63402
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_full        29.66
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          'Refined as a 2-component inversion twin.'

_reflns_number_total             13086
_reflns_number_gt                9875
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1440
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_number_reflns         13086
_refine_ls_number_parameters     506
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.445(15)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga1 0.32431(3) 0.03254(3) 0.68398(3) 0.01410(14) Uani d . . . 1 . .
Ga Ga2 -0.07444(3) 0.47155(3) 0.35615(3) 0.01574(14) Uani d . . . 1 . .
C C1 0.4096(3) 0.0900(4) 0.6230(4) 0.0249(13) Uani d . . . 1 . .
H H1A 0.4007 0.1484 0.6245 0.037 Uiso calc U . R 1 . .
H H1B 0.4113 0.0718 0.5645 0.037 Uiso calc U . R 1 . .
H H1C 0.4579 0.0777 0.6505 0.037 Uiso calc U . R 1 . .
C C2 0.2973(3) 0.0844(4) 0.7934(3) 0.0218(12) Uani d . . . 1 . .
H H2A 0.2484 0.0636 0.8128 0.033 Uiso calc U . R 1 . .
H H2B 0.2939 0.143 0.7859 0.033 Uiso calc U . R 1 . .
H H2C 0.3365 0.0721 0.8352 0.033 Uiso calc U . R 1 . .
C C3 0.3527(3) -0.0847(3) 0.6971(4) 0.0240(13) Uani d . . . 1 . .
H H3A 0.4031 -0.0887 0.7227 0.036 Uiso calc U . R 1 . .
H H3B 0.3533 -0.1108 0.6418 0.036 Uiso calc U . R 1 . .
H H3C 0.3155 -0.1117 0.7332 0.036 Uiso calc U . R 1 . .
C C4 0.2259(3) 0.0450(3) 0.6082(3) 0.0135(10) Uani d . . . 1 . .
C C5 0.1235(4) 0.1091(4) 0.5384(5) 0.0292(15) Uani d . . . 1 . .
H H5A 0.1318 0.138 0.4848 0.035 Uiso calc U . R 1 . .
H H5B 0.0774 0.1307 0.5659 0.035 Uiso calc U . R 1 . .
C C6 0.1175(3) 0.0177(3) 0.5246(4) 0.0189(12) Uani d . . . 1 . .
H H6A 0.0713 -0.0047 0.551 0.023 Uiso calc U . R 1 . .
H H6B 0.1175 0.0042 0.464 0.023 Uiso calc U . R 1 . .
C C7 0.2133(3) 0.1955(3) 0.6211(3) 0.0157(11) Uani d . . . 1 . .
C C8 0.1797(3) 0.2291(3) 0.6930(4) 0.0187(11) Uani d . . . 1 . .
C C9 0.1201(4) 0.1836(4) 0.7444(4) 0.0285(14) Uani d . . . 1 . .
H H9A 0.1093 0.2135 0.7961 0.043 Uiso calc U . R 1 . .
H H9B 0.1394 0.1298 0.7587 0.043 Uiso calc U . R 1 . .
H H9C 0.0736 0.1782 0.7113 0.043 Uiso calc U . R 1 . .
C C10 0.1997(4) 0.3071(3) 0.7152(4) 0.0217(12) Uani d . . . 1 . .
H H10 0.1779 0.3306 0.764 0.026 Uiso calc U . R 1 . .
C C11 0.2508(3) 0.3520(3) 0.6677(3) 0.0195(12) Uani d . . . 1 . .
C C12 0.2721(4) 0.4370(3) 0.6923(4) 0.0316(15) Uani d . . . 1 . .
H H12A 0.2309 0.461 0.7251 0.047 Uiso calc U . R 1 . .
H H12B 0.2808 0.4692 0.6416 0.047 Uiso calc U . R 1 . .
H H12C 0.3185 0.4359 0.7262 0.047 Uiso calc U . R 1 . .
C C13 0.2824(3) 0.3178(3) 0.5958(3) 0.0203(12) Uani d . . . 1 . .
H H13 0.3174 0.3482 0.5633 0.024 Uiso calc U . R 1 . .
C C14 0.2636(3) 0.2399(3) 0.5706(3) 0.0183(11) Uani d . . . 1 . .
C C15 0.2957(4) 0.2069(4) 0.4882(4) 0.0290(14) Uani d . . . 1 . .
H H15A 0.2586 0.2146 0.4431 0.043 Uiso calc U . R 1 . .
H H15B 0.3066 0.1492 0.4945 0.043 Uiso calc U . R 1 . .
H H15C 0.3426 0.2357 0.4741 0.043 Uiso calc U . R 1 . .
C C16 0.2006(3) -0.0980(3) 0.5707(3) 0.0139(11) Uani d . . . 1 . .
C C17 0.1751(3) -0.1405(3) 0.6405(4) 0.0176(11) Uani d . . . 1 . .
C C18 0.1367(4) -0.0984(4) 0.7125(4) 0.0282(14) Uani d . . . 1 . .
H H18A 0.1193 -0.1385 0.7534 0.042 Uiso calc U . R 1 . .
H H18B 0.0932 -0.0677 0.6915 0.042 Uiso calc U . R 1 . .
H H18C 0.1727 -0.0616 0.7396 0.042 Uiso calc U . R 1 . .
C C19 0.1864(3) -0.2228(4) 0.6417(4) 0.0232(13) Uani d . . . 1 . .
H H19 0.1694 -0.2528 0.6889 0.028 Uiso calc U . R 1 . .
C C20 0.2217(3) -0.2630(3) 0.5764(4) 0.0237(13) Uani d . . . 1 . .
C C21 0.2332(4) -0.3539(4) 0.5805(5) 0.0366(17) Uani d . . . 1 . .
H H21A 0.2766 -0.3661 0.6169 0.055 Uiso calc U . R 1 . .
H H21B 0.2431 -0.3747 0.5239 0.055 Uiso calc U . R 1 . .
H H21C 0.1875 -0.3795 0.6033 0.055 Uiso calc U . R 1 . .
C C22 0.2459(3) -0.2192(3) 0.5075(4) 0.0229(12) Uani d . . . 1 . .
H H22 0.2697 -0.2464 0.4621 0.027 Uiso calc U . R 1 . .
C C23 0.2360(3) -0.1364(3) 0.5034(3) 0.0169(11) Uani d . . . 1 . .
C C24 0.2623(4) -0.0907(4) 0.4263(4) 0.0296(14) Uani d . . . 1 . .
H H24A 0.2967 -0.1248 0.3934 0.044 Uiso calc U . R 1 . .
H H24B 0.289 -0.0415 0.4436 0.044 Uiso calc U . R 1 . .
H H24C 0.2183 -0.0761 0.3918 0.044 Uiso calc U . R 1 . .
C C25 -0.0394(4) 0.5441(4) 0.2626(4) 0.0285(14) Uani d . . . 1 . .
H H25A 0.0062 0.5213 0.2366 0.043 Uiso calc U . R 1 . .
H H25B -0.0278 0.5977 0.2853 0.043 Uiso calc U . R 1 . .
H H25C -0.0796 0.5487 0.2203 0.043 Uiso calc U . R 1 . .
C C26 -0.1465(3) 0.5299(4) 0.4320(4) 0.0284(15) Uani d . . . 1 . .
H H26A -0.1957 0.5354 0.404 0.043 Uiso calc U . R 1 . .
H H26B -0.1263 0.5835 0.4448 0.043 Uiso calc U . R 1 . .
H H26C -0.1528 0.4993 0.4842 0.043 Uiso calc U . R 1 . .
C C27 -0.1161(4) 0.3670(4) 0.3141(4) 0.0294(14) Uani d . . . 1 . .
H H27A -0.1285 0.3321 0.3619 0.044 Uiso calc U . R 1 . .
H H27B -0.0782 0.3403 0.2787 0.044 Uiso calc U . R 1 . .
H H27C -0.162 0.3772 0.2812 0.044 Uiso calc U . R 1 . .
C C28 0.0221(3) 0.4454(3) 0.4309(3) 0.0158(11) Uani d . . . 1 . .
C C29 0.1158(3) 0.3772(4) 0.5074(5) 0.0304(16) Uani d . . . 1 . .
H H29A 0.1585 0.3509 0.4779 0.036 Uiso calc U . R 1 . .
H H29B 0.1088 0.3516 0.563 0.036 Uiso calc U . R 1 . .
C C30 0.1283(3) 0.4674(3) 0.5156(4) 0.0214(12) Uani d . . . 1 . .
H H30A 0.1224 0.4853 0.5746 0.026 Uiso calc U . R 1 . .
H H30B 0.1793 0.483 0.4953 0.026 Uiso calc U . R 1 . .
C C31 0.0169(3) 0.2948(3) 0.4361(4) 0.0156(11) Uani d . . . 1 . .
C C32 -0.0294(3) 0.2550(3) 0.4925(3) 0.0166(11) Uani d . . . 1 . .
C C33 -0.0571(4) 0.2963(4) 0.5715(4) 0.0300(15) Uani d . . . 1 . .
H H33A -0.0135 0.3159 0.6038 0.045 Uiso calc U . R 1 . .
H H33B -0.086 0.2578 0.6055 0.045 Uiso calc U . R 1 . .
H H33C -0.0897 0.342 0.5564 0.045 Uiso calc U . R 1 . .
C C34 -0.0488(3) 0.1758(3) 0.4756(4) 0.0195(12) Uani d . . . 1 . .
H H34 -0.0814 0.1483 0.5136 0.023 Uiso calc U . R 1 . .
C C35 -0.0222(3) 0.1347(3) 0.4046(3) 0.0163(11) Uani d . . . 1 . .
C C36 -0.0381(4) 0.0463(3) 0.3905(4) 0.0245(13) Uani d . . . 1 . .
H H36A -0.0395 0.0183 0.4447 0.037 Uiso calc U . R 1 . .
H H36B 0.002 0.023 0.3555 0.037 Uiso calc U . R 1 . .
H H36C -0.0871 0.0401 0.3622 0.037 Uiso calc U . R 1 . .
C C37 0.0229(3) 0.1777(3) 0.3476(4) 0.0171(10) Uani d . . . 1 . .
H H37 0.0399 0.152 0.2978 0.021 Uiso calc U . R 1 . .
C C38 0.0434(3) 0.2582(3) 0.3630(4) 0.0185(11) Uani d . . . 1 . .
C C39 0.0918(4) 0.3031(4) 0.3005(4) 0.0274(14) Uani d . . . 1 . .
H H39A 0.0675 0.3546 0.2865 0.041 Uiso calc U . R 1 . .
H H39B 0.0974 0.2706 0.2495 0.041 Uiso calc U . R 1 . .
H H39C 0.1418 0.3133 0.325 0.041 Uiso calc U . R 1 . .
C C40 0.0604(3) 0.5878(3) 0.4513(4) 0.0159(11) Uani d . . . 1 . .
C C41 0.0195(3) 0.6314(3) 0.5113(3) 0.0170(11) Uani d . . . 1 . .
C C42 -0.0132(4) 0.5916(4) 0.5872(4) 0.0258(13) Uani d . . . 1 . .
H H42A -0.0347 0.5393 0.5715 0.039 Uiso calc U . R 1 . .
H H42B -0.0531 0.6259 0.6109 0.039 Uiso calc U . R 1 . .
H H42C 0.0268 0.5836 0.6292 0.039 Uiso calc U . R 1 . .
C C43 0.0116(3) 0.7153(3) 0.4990(4) 0.0206(12) Uani d . . . 1 . .
H H43 -0.0168 0.7462 0.5383 0.025 Uiso calc U . R 1 . .
C C44 0.0443(3) 0.7532(3) 0.4309(4) 0.0212(12) Uani d . . . 1 . .
C C45 0.0332(4) 0.8433(3) 0.4190(4) 0.0298(15) Uani d . . . 1 . .
H H45A 0.0781 0.8663 0.3917 0.045 Uiso calc U . R 1 . .
H H45B 0.0258 0.869 0.4738 0.045 Uiso calc U . R 1 . .
H H45C -0.0115 0.8528 0.3837 0.045 Uiso calc U . R 1 . .
C C46 0.0873(3) 0.7091(3) 0.3756(4) 0.0215(13) Uani d . . . 1 . .
H H46 0.1109 0.736 0.3299 0.026 Uiso calc U . R 1 . .
C C47 0.0974(3) 0.6257(3) 0.3842(4) 0.0191(12) Uani d . . . 1 . .
C C48 0.1461(4) 0.5796(4) 0.3244(4) 0.0320(15) Uani d . . . 1 . .
H H48A 0.1498 0.6092 0.2712 0.048 Uiso calc U . R 1 . .
H H48B 0.1235 0.5265 0.3142 0.048 Uiso calc U . R 1 . .
H H48C 0.1968 0.5729 0.3485 0.048 Uiso calc U . R 1 . .
N N1 0.1904(3) 0.1156(3) 0.5941(3) 0.0176(10) Uani d . . . 1 . .
N N2 0.1878(3) -0.0127(3) 0.5670(3) 0.0152(10) Uani d . . . 1 . .
N N3 0.0452(3) 0.3739(3) 0.4569(3) 0.0183(10) Uani d . . . 1 . .
N N4 0.0684(3) 0.5016(3) 0.4618(4) 0.0172(11) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 C2 . 2.000(6) ?
Ga1 C3 . 2.018(6) ?
Ga1 C1 . 2.028(6) ?
Ga1 C4 . 2.124(5) ?
Ga2 C27 . 1.998(6) ?
Ga2 C26 . 2.001(6) ?
Ga2 C25 . 2.012(6) ?
Ga2 C28 . 2.121(6) ?
C4 N2 . 1.339(7) ?
C4 N1 . 1.346(7) ?
C5 N1 . 1.480(7) ?
C5 C6 . 1.535(8) ?
C6 N2 . 1.499(7) ?
C7 C8 . 1.404(8) ?
C7 C14 . 1.405(8) ?
C7 N1 . 1.450(7) ?
C8 C10 . 1.385(8) ?
C8 C9 . 1.531(8) ?
C10 C11 . 1.392(8) ?
C11 C13 . 1.394(8) ?
C11 C12 . 1.510(7) ?
C13 C14 . 1.392(8) ?
C14 C15 . 1.531(8) ?
C16 C17 . 1.392(7) ?
C16 C23 . 1.392(7) ?
C16 N2 . 1.433(7) ?
C17 C19 . 1.377(8) ?
C17 C18 . 1.503(8) ?
C19 C20 . 1.382(9) ?
C20 C22 . 1.384(9) ?
C20 C21 . 1.522(8) ?
C22 C23 . 1.385(8) ?
C23 C24 . 1.516(7) ?
C28 N3 . 1.320(7) ?
C28 N4 . 1.333(7) ?
C29 N3 . 1.483(7) ?
C29 C30 . 1.517(8) ?
C30 N4 . 1.472(7) ?
C31 C32 . 1.381(8) ?
C31 C38 . 1.394(8) ?
C31 N3 . 1.441(7) ?
C32 C34 . 1.383(8) ?
C32 C33 . 1.514(8) ?
C34 C35 . 1.401(8) ?
C35 C37 . 1.403(8) ?
C35 C36 . 1.508(7) ?
C37 C38 . 1.403(7) ?
C38 C39 . 1.507(8) ?
C40 C41 . 1.398(8) ?
C40 C47 . 1.402(8) ?
C40 N4 . 1.445(7) ?
C41 C43 . 1.412(8) ?
C41 C42 . 1.492(8) ?
C43 C44 . 1.379(9) ?
C44 C46 . 1.373(8) ?
C44 C45 . 1.518(8) ?
C46 C47 . 1.400(8) ?
C47 C48 . 1.491(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Ga1 C3 . . 112.5(2) ?
C2 Ga1 C1 . . 113.1(2) ?
C3 Ga1 C1 . . 108.5(3) ?
C2 Ga1 C4 . . 105.0(2) ?
C3 Ga1 C4 . . 110.8(2) ?
C1 Ga1 C4 . . 106.8(2) ?
C27 Ga2 C26 . . 112.8(3) ?
C27 Ga2 C25 . . 112.5(3) ?
C26 Ga2 C25 . . 110.6(3) ?
C27 Ga2 C28 . . 107.8(2) ?
C26 Ga2 C28 . . 105.6(2) ?
C25 Ga2 C28 . . 106.9(2) ?
N2 C4 N1 . . 107.8(5) ?
N2 C4 Ga1 . . 128.2(4) ?
N1 C4 Ga1 . . 124.0(4) ?
N1 C5 C6 . . 102.2(4) ?
N2 C6 C5 . . 102.2(4) ?
C8 C7 C14 . . 121.7(5) ?
C8 C7 N1 . . 119.1(5) ?
C14 C7 N1 . . 119.0(5) ?
C10 C8 C7 . . 118.1(5) ?
C10 C8 C9 . . 119.9(5) ?
C7 C8 C9 . . 122.0(5) ?
C8 C10 C11 . . 121.6(5) ?
C10 C11 C13 . . 119.2(5) ?
C10 C11 C12 . . 121.2(5) ?
C13 C11 C12 . . 119.6(5) ?
C14 C13 C11 . . 121.2(5) ?
C13 C14 C7 . . 118.1(5) ?
C13 C14 C15 . . 119.4(5) ?
C7 C14 C15 . . 122.5(5) ?
C17 C16 C23 . . 121.9(5) ?
C17 C16 N2 . . 118.8(5) ?
C23 C16 N2 . . 119.3(5) ?
C19 C17 C16 . . 117.7(5) ?
C19 C17 C18 . . 121.0(5) ?
C16 C17 C18 . . 121.3(5) ?
C17 C19 C20 . . 122.1(6) ?
C19 C20 C22 . . 118.9(5) ?
C19 C20 C21 . . 120.4(6) ?
C22 C20 C21 . . 120.8(6) ?
C20 C22 C23 . . 121.2(5) ?
C22 C23 C16 . . 118.2(5) ?
C22 C23 C24 . . 119.6(5) ?
C16 C23 C24 . . 122.2(5) ?
N3 C28 N4 . . 108.7(5) ?
N3 C28 Ga2 . . 127.4(4) ?
N4 C28 Ga2 . . 123.8(4) ?
N3 C29 C30 . . 101.8(5) ?
N4 C30 C29 . . 103.0(5) ?
C32 C31 C38 . . 122.2(5) ?
C32 C31 N3 . . 119.4(5) ?
C38 C31 N3 . . 118.2(5) ?
C31 C32 C34 . . 118.3(5) ?
C31 C32 C33 . . 121.0(5) ?
C34 C32 C33 . . 120.7(5) ?
C32 C34 C35 . . 122.4(5) ?
C34 C35 C37 . . 117.7(5) ?
C34 C35 C36 . . 122.0(5) ?
C37 C35 C36 . . 120.2(5) ?
C35 C37 C38 . . 121.1(5) ?
C31 C38 C37 . . 118.2(5) ?
C31 C38 C39 . . 121.7(5) ?
C37 C38 C39 . . 120.0(5) ?
C41 C40 C47 . . 122.0(5) ?
C41 C40 N4 . . 118.8(5) ?
C47 C40 N4 . . 119.1(5) ?
C40 C41 C43 . . 117.7(5) ?
C40 C41 C42 . . 121.7(5) ?
C43 C41 C42 . . 120.6(5) ?
C44 C43 C41 . . 121.1(5) ?
C46 C44 C43 . . 119.5(5) ?
C46 C44 C45 . . 121.0(6) ?
C43 C44 C45 . . 119.5(6) ?
C44 C46 C47 . . 122.2(5) ?
C46 C47 C40 . . 117.2(5) ?
C46 C47 C48 . . 121.1(5) ?
C40 C47 C48 . . 121.6(5) ?
C4 N1 C7 . . 128.0(5) ?
C4 N1 C5 . . 114.1(4) ?
C7 N1 C5 . . 117.7(4) ?
C4 N2 C16 . . 127.2(5) ?
C4 N2 C6 . . 113.3(4) ?
C16 N2 C6 . . 118.7(4) ?
C28 N3 C31 . . 129.6(5) ?
C28 N3 C29 . . 113.4(4) ?
C31 N3 C29 . . 116.7(4) ?
C28 N4 C40 . . 126.0(5) ?
C28 N4 C30 . . 112.7(5) ?
C40 N4 C30 . . 121.2(4) ?


# start Validation Reply Form
_vrf_PLAT987_I                   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Racemic Twinning
;
####################################################################### 
# 
# 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_I_IPrIn
_database_code_depnum_ccdc_archive 'CCDC 1477676'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H45 In N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         548.50

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3930(6)
_cell_length_b                   19.4217(9)
_cell_length_c                   14.7592(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.1212(17)
_cell_angle_gamma                90
_cell_volume                     2949.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5374
_cell_measurement_theta_min      2.7795
_cell_measurement_theta_max      21.1648
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.390
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152

_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.74

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            40592
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_full        31.07
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             9429
_reflns_number_gt                7763
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0681
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         9429
_refine_ls_number_parameters     339
_refine_ls_number_restraints     123
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+0.9955P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.719
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2014)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In In1 0.27121(2) 0.22552(2) 0.70447(2) 0.01403(4) Uani d . . . 1.0 . .
C C1 0.08846(18) 0.27202(10) 0.73402(12) 0.0235(4) Uani d . . . 1.0 . .
H H1A 0.0733 0.3154 0.7003 0.035 Uiso calc U . R 1.0 . .
H H1B 0.0945 0.281 0.7998 0.035 Uiso calc U . R 1.0 . .
H H1C 0.0163 0.2404 0.7151 0.035 Uiso calc U . R 1.0 . .
C C2 0.39123(19) 0.29338(9) 0.63332(12) 0.0228(4) Uani d . . . 1.0 . .
H H2A 0.46 0.2664 0.6109 0.034 Uiso calc U . R 1.0 . .
H H2B 0.4305 0.3289 0.6756 0.034 Uiso calc U . R 1.0 . .
H H2C 0.3371 0.3153 0.5815 0.034 Uiso calc U . R 1.0 . .
C C3 0.2439(2) 0.12499(9) 0.63703(12) 0.0244(4) Uani d . . . 1.0 . .
H H3A 0.1738 0.1281 0.5853 0.037 Uiso calc U . R 1.0 . .
H H3B 0.2211 0.0907 0.6808 0.037 Uiso calc U . R 1.0 . .
H H3C 0.3246 0.1112 0.6148 0.037 Uiso calc U . R 1.0 . .
C C4 0.38081(15) 0.20948(8) 0.85024(10) 0.0128(3) Uani d . . . 1.0 . .
C C5 0.4540(2) 0.16078(9) 0.98756(12) 0.0272(4) Uani d . . . 1.0 . .
H H5 0.4717 0.1271 1.0343 0.033 Uiso calc U . R 1.0 . .
C C6 0.4868(2) 0.22765(9) 0.99340(12) 0.0252(4) Uani d . . . 1.0 . .
H H6 0.5325 0.2505 1.0452 0.03 Uiso calc U . R 1.0 . .
C C7 0.34758(16) 0.08289(8) 0.86708(10) 0.0135(3) Uani d . . . 1.0 . .
C C8 0.44189(16) 0.03903(8) 0.84134(11) 0.0153(3) Uani d . . . 1.0 . .
C C9 0.58122(17) 0.06161(10) 0.83926(12) 0.0230(4) Uani d . . . 1.0 . .
H H9 0.5889 0.1112 0.8575 0.028 Uiso calc U . R 1.0 . .
C C10 0.6743(2) 0.02015(13) 0.90714(16) 0.0425(6) Uani d . . . 1.0 . .
H H10A 0.6756 -0.0278 0.8864 0.064 Uiso calc U . R 1.0 . .
H H10B 0.6453 0.0217 0.9675 0.064 Uiso calc U . R 1.0 . .
H H10C 0.7618 0.0397 0.9112 0.064 Uiso calc U . R 1.0 . .
C C11 0.6183(2) 0.05479(16) 0.74337(15) 0.0489(7) Uani d . . . 1.0 . .
H H11A 0.6078 0.0068 0.7232 0.073 Uiso calc U . R 1.0 . .
H H11B 0.7091 0.0688 0.7442 0.073 Uiso calc U . R 1.0 . .
H H11C 0.5619 0.0844 0.7011 0.073 Uiso calc U . R 1.0 . .
C C12 0.40351(18) -0.02798(9) 0.81582(11) 0.0188(3) Uani d . . . 1.0 . .
H H12 0.4653 -0.0592 0.7974 0.023 Uiso calc U . R 1.0 . .
C C13 0.27782(18) -0.04934(9) 0.81697(12) 0.0200(3) Uani d . . . 1.0 . .
H H13 0.254 -0.0954 0.8007 0.024 Uiso calc U . R 1.0 . .
C C14 0.18557(17) -0.00425(8) 0.84162(11) 0.0179(3) Uani d . . . 1.0 . .
H H14 0.0988 -0.0197 0.8417 0.022 Uiso calc U . R 1.0 . .
C C15 0.21823(16) 0.06370(8) 0.86645(11) 0.0151(3) Uani d U . D 1.0 . .
C C16 0.1153(7) 0.1101(7) 0.8934(8) 0.023(2) Uani d U P D 0.49(3) A 1
H H16 0.1497 0.1582 0.8972 0.028 Uiso calc U P R 0.49(3) A 1
C C17 0.0723(13) 0.0914(8) 0.9869(6) 0.042(2) Uani d U P D 0.49(3) A 1
H H17A 0.0405 0.0438 0.985 0.063 Uiso calc U P R 0.49(3) A 1
H H17B 0.0028 0.1226 0.9993 0.063 Uiso calc U P R 0.49(3) A 1
H H17C 0.1466 0.0959 1.0355 0.063 Uiso calc U P R 0.49(3) A 1
C C18 -0.0077(13) 0.1081(8) 0.8200(9) 0.0222(17) Uani d U P D 0.49(3) A 1
H H18A 0.0166 0.1193 0.7599 0.033 Uiso calc U P R 0.49(3) A 1
H H18B -0.0713 0.1417 0.8357 0.033 Uiso calc U P R 0.49(3) A 1
H H18C -0.046 0.0619 0.8181 0.033 Uiso calc U P R 0.49(3) A 1
C C16A 0.1167(7) 0.1162(6) 0.8885(7) 0.022(2) Uani d U P D 0.51(3) A 2
H H16A 0.148 0.1628 0.8729 0.027 Uiso calc U P R 0.51(3) A 2
C C17A 0.1127(16) 0.1153(8) 0.9917(6) 0.047(3) Uani d U P D 0.51(3) A 2
H H17D 0.0924 0.0686 1.0107 0.07 Uiso calc U P R 0.51(3) A 2
H H17E 0.0457 0.1472 1.0065 0.07 Uiso calc U P R 0.51(3) A 2
H H17F 0.1975 0.1293 1.0241 0.07 Uiso calc U P R 0.51(3) A 2
C C18A -0.0142(15) 0.1058(10) 0.8335(12) 0.038(3) Uani d U P D 0.51(3) A 2
H H18D -0.0062 0.1072 0.7681 0.057 Uiso calc U P R 0.51(3) A 2
H H18E -0.0731 0.1425 0.8477 0.057 Uiso calc U P R 0.51(3) A 2
H H18F -0.0491 0.0611 0.8486 0.057 Uiso calc U P R 0.51(3) A 2
C C19 0.45545(16) 0.33001(8) 0.89283(10) 0.0140(3) Uani d . . . 1.0 . .
C C20 0.56347(17) 0.35189(8) 0.85339(11) 0.0168(3) Uani d . . . 1.0 . .
C C21 0.66161(19) 0.30198(10) 0.82382(13) 0.0247(4) Uani d . . . 1.0 . .
H H21 0.6148 0.2585 0.8035 0.03 Uiso calc U . R 1.0 . .
C C22 0.7275(2) 0.32861(13) 0.74427(14) 0.0366(5) Uani d . . . 1.0 . .
H H22A 0.6611 0.3443 0.6947 0.055 Uiso calc U . R 1.0 . .
H H22B 0.7785 0.2915 0.7218 0.055 Uiso calc U . R 1.0 . .
H H22C 0.785 0.3671 0.7653 0.055 Uiso calc U . R 1.0 . .
C C23 0.7657(2) 0.28463(14) 0.90469(16) 0.0468(6) Uani d . . . 1.0 . .
H H23A 0.8291 0.2528 0.8845 0.07 Uiso calc U . R 1.0 . .
H H23B 0.7248 0.2631 0.9534 0.07 Uiso calc U . R 1.0 . .
H H23C 0.81 0.327 0.9279 0.07 Uiso calc U . R 1.0 . .
C C24 0.57897(18) 0.42313(9) 0.84546(12) 0.0224(4) Uani d . . . 1.0 . .
H H24 0.6506 0.4404 0.8189 0.027 Uiso calc U . R 1.0 . .
C C25 0.49243(19) 0.46874(9) 0.87540(12) 0.0243(4) Uani d . . . 1.0 . .
H H25 0.5058 0.5169 0.8699 0.029 Uiso calc U . R 1.0 . .
C C26 0.38686(19) 0.44527(9) 0.91328(12) 0.0225(4) Uani d . . . 1.0 . .
H H26 0.3277 0.4774 0.933 0.027 Uiso calc U . R 1.0 . .
C C27 0.36580(17) 0.37463(8) 0.92307(11) 0.0166(3) Uani d . . . 1.0 . .
C C28 0.25193(18) 0.34977(10) 0.96823(12) 0.0241(4) Uani d . . . 1.0 . .
H H28 0.2335 0.3009 0.9492 0.029 Uiso calc U . R 1.0 . .
C C29 0.2865(2) 0.35126(14) 1.07306(14) 0.0413(6) Uani d . . . 1.0 . .
H H29A 0.3638 0.3229 1.0914 0.062 Uiso calc U . R 1.0 . .
H H29B 0.2136 0.333 1.1011 0.062 Uiso calc U . R 1.0 . .
H H29C 0.3042 0.3988 1.0934 0.062 Uiso calc U . R 1.0 . .
C C30 0.1282(2) 0.39157(12) 0.94043(16) 0.0379(5) Uani d . . . 1.0 . .
H H30A 0.1408 0.4385 0.9643 0.057 Uiso calc U . R 1.0 . .
H H30B 0.0557 0.3699 0.9656 0.057 Uiso calc U . R 1.0 . .
H H30C 0.1086 0.3931 0.8735 0.057 Uiso calc U . R 1.0 . .
N N1 0.38908(15) 0.15062(7) 0.89977(9) 0.0166(3) Uani d . . D 1.0 . .
N N2 0.44135(14) 0.25691(7) 0.90945(9) 0.0149(3) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
In1 C2 . 2.1831(17) ?
In1 C3 . 2.1918(17) ?
In1 C1 . 2.2016(18) ?
In1 C4 . 2.3088(15) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 N1 . 1.3532(19) ?
C4 N2 . 1.361(2) ?
C5 C6 . 1.343(2) ?
C5 N1 . 1.388(2) ?
C5 H5 . 0.95 ?
C6 N2 . 1.384(2) ?
C6 H6 . 0.95 ?
C7 C8 . 1.391(2) ?
C7 C15 . 1.394(2) ?
C7 N1 . 1.446(2) ?
C8 C12 . 1.397(2) ?
C8 C9 . 1.517(2) ?
C9 C10 . 1.521(3) ?
C9 C11 . 1.524(3) ?
C9 H9 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.373(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.385(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.399(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.495(9) ?
C15 C16A . 1.535(8) ?
C16 C17 . 1.552(10) ?
C16 C18 . 1.555(9) ?
C16 H16 . 1.0 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C16A C18A . 1.497(10) ?
C16A C17A . 1.530(9) ?
C16A H16A . 1.0 ?
C17A H17D . 0.98 ?
C17A H17E . 0.98 ?
C17A H17F . 0.98 ?
C18A H18D . 0.98 ?
C18A H18E . 0.98 ?
C18A H18F . 0.98 ?
C19 C27 . 1.391(2) ?
C19 C20 . 1.402(2) ?
C19 N2 . 1.4516(19) ?
C20 C24 . 1.400(2) ?
C20 C21 . 1.515(3) ?
C21 C22 . 1.530(3) ?
C21 C23 . 1.531(3) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.379(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.377(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.400(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.517(2) ?
C28 C30 . 1.527(3) ?
C28 C29 . 1.538(3) ?
C28 H28 . 1.0 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 In1 C3 . . 111.44(7) ?
C2 In1 C1 . . 114.53(7) ?
C3 In1 C1 . . 113.29(7) ?
C2 In1 C4 . . 106.83(6) ?
C3 In1 C4 . . 108.55(6) ?
C1 In1 C4 . . 101.34(6) ?
In1 C1 H1A . . 109.5 ?
In1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
In1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
In1 C2 H2A . . 109.5 ?
In1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
In1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
In1 C3 H3A . . 109.5 ?
In1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
In1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N1 C4 N2 . . 103.69(13) ?
N1 C4 In1 . . 127.07(11) ?
N2 C4 In1 . . 129.00(11) ?
C6 C5 N1 . . 106.45(15) ?
C6 C5 H5 . . 126.8 ?
N1 C5 H5 . . 126.8 ?
C5 C6 N2 . . 106.74(15) ?
C5 C6 H6 . . 126.6 ?
N2 C6 H6 . . 126.6 ?
C8 C7 C15 . . 123.40(14) ?
C8 C7 N1 . . 117.36(15) ?
C15 C7 N1 . . 119.17(15) ?
C7 C8 C12 . . 117.29(15) ?
C7 C8 C9 . . 122.66(15) ?
C12 C8 C9 . . 120.04(15) ?
C8 C9 C10 . . 110.69(14) ?
C8 C9 C11 . . 111.14(16) ?
C10 C9 C11 . . 110.18(19) ?
C8 C9 H9 . . 108.2 ?
C10 C9 H9 . . 108.2 ?
C11 C9 H9 . . 108.2 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C8 . . 120.94(16) ?
C13 C12 H12 . . 119.5 ?
C8 C12 H12 . . 119.5 ?
C12 C13 C14 . . 120.49(16) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C13 C14 C15 . . 120.95(16) ?
C13 C14 H14 . . 119.5 ?
C15 C14 H14 . . 119.5 ?
C7 C15 C14 . . 116.88(15) ?
C7 C15 C16 . . 124.3(4) ?
C14 C15 C16 . . 118.8(4) ?
C7 C15 C16A . . 120.8(4) ?
C14 C15 C16A . . 122.3(4) ?
C15 C16 C17 . . 113.7(9) ?
C15 C16 C18 . . 110.4(9) ?
C17 C16 C18 . . 107.6(7) ?
C15 C16 H16 . . 108.3 ?
C17 C16 H16 . . 108.3 ?
C18 C16 H16 . . 108.3 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C18A C16A C17A . . 112.8(8) ?
C18A C16A C15 . . 113.3(10) ?
C17A C16A C15 . . 108.6(8) ?
C18A C16A H16A . . 107.3 ?
C17A C16A H16A . . 107.3 ?
C15 C16A H16A . . 107.3 ?
C16A C17A H17D . . 109.5 ?
C16A C17A H17E . . 109.5 ?
H17D C17A H17E . . 109.5 ?
C16A C17A H17F . . 109.5 ?
H17D C17A H17F . . 109.5 ?
H17E C17A H17F . . 109.5 ?
C16A C18A H18D . . 109.5 ?
C16A C18A H18E . . 109.5 ?
H18D C18A H18E . . 109.5 ?
C16A C18A H18F . . 109.5 ?
H18D C18A H18F . . 109.5 ?
H18E C18A H18F . . 109.5 ?
C27 C19 C20 . . 123.80(15) ?
C27 C19 N2 . . 117.83(15) ?
C20 C19 N2 . . 118.21(14) ?
C24 C20 C19 . . 116.29(16) ?
C24 C20 C21 . . 121.21(16) ?
C19 C20 C21 . . 122.47(15) ?
C20 C21 C22 . . 113.39(16) ?
C20 C21 C23 . . 110.28(16) ?
C22 C21 C23 . . 109.21(18) ?
C20 C21 H21 . . 107.9 ?
C22 C21 H21 . . 107.9 ?
C23 C21 H21 . . 107.9 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C25 C24 C20 . . 121.35(17) ?
C25 C24 H24 . . 119.3 ?
C20 C24 H24 . . 119.3 ?
C26 C25 C24 . . 120.70(16) ?
C26 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C25 C26 C27 . . 120.75(17) ?
C25 C26 H26 . . 119.6 ?
C27 C26 H26 . . 119.6 ?
C19 C27 C26 . . 117.12(16) ?
C19 C27 C28 . . 122.82(15) ?
C26 C27 C28 . . 120.02(16) ?
C27 C28 C30 . . 113.11(16) ?
C27 C28 C29 . . 110.48(16) ?
C30 C28 C29 . . 109.17(17) ?
C27 C28 H28 . . 108.0 ?
C30 C28 H28 . . 108.0 ?
C29 C28 H28 . . 108.0 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C4 N1 C5 . . 111.70(13) ?
C4 N1 C7 . . 126.52(13) ?
C5 N1 C7 . . 121.58(13) ?
C4 N2 C6 . . 111.42(13) ?
C4 N2 C19 . . 127.01(13) ?
C6 N2 C19 . . 121.53(13) ?

####################################################################### 
# 
# 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_I_SIPrGa
_database_code_depnum_ccdc_archive 'CCDC 1477681'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H47 Ga N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         505.41

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9188(4)
_cell_length_b                   16.6053(7)
_cell_length_c                   17.9050(8)
_cell_angle_alpha                83.4019(14)
_cell_angle_beta                 75.2437(14)
_cell_angle_gamma                89.8823(14)
_cell_volume                     2831.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.4874
_cell_measurement_theta_max      26.4840
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088

_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            85651
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_full        29.60
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             15861
_reflns_number_gt                11906
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1395
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_number_reflns         15861
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.775
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga1 0.39848(2) 0.43536(2) 0.23527(2) 0.01084(7) Uani d . . . 1 . .
Ga Ga2 0.88259(2) -0.06531(2) 0.23759(2) 0.01096(7) Uani d . . . 1 . .
C C1 0.5676(2) 0.46745(13) 0.14945(13) 0.0189(5) Uani d . . . 1 . .
H H1A 0.6213 0.5094 0.1646 0.028 Uiso calc U . R 1 . .
H H1B 0.5396 0.4887 0.1025 0.028 Uiso calc U . R 1 . .
H H1C 0.6254 0.42 0.139 0.028 Uiso calc U . R 1 . .
C C2 0.4339(3) 0.40617(14) 0.34053(13) 0.0236(5) Uani d . . . 1 . .
H H2A 0.4207 0.3475 0.3552 0.035 Uiso calc U . R 1 . .
H H2B 0.3687 0.4345 0.379 0.035 Uiso calc U . R 1 . .
H H2C 0.5298 0.4223 0.3387 0.035 Uiso calc U . R 1 . .
C C3 0.2852(2) 0.34689(12) 0.21009(13) 0.0170(4) Uani d . . . 1 . .
H H3A 0.3095 0.3452 0.1537 0.026 Uiso calc U . R 1 . .
H H3B 0.1857 0.3577 0.2283 0.026 Uiso calc U . R 1 . .
H H3C 0.305 0.2946 0.236 0.026 Uiso calc U . R 1 . .
C C4 0.27916(19) 0.54156(12) 0.25598(11) 0.0087(4) Uani d . . . 1 . .
C C5 0.2200(2) 0.66593(12) 0.30585(12) 0.0116(4) Uani d . . . 1 . .
H H5A 0.2288 0.7215 0.278 0.014 Uiso calc U . R 1 . .
H H5B 0.2229 0.6687 0.3603 0.014 Uiso calc U . R 1 . .
C C6 0.0865(2) 0.62224(12) 0.30189(12) 0.0125(4) Uani d . . . 1 . .
H H6A 0.0168 0.6162 0.3529 0.015 Uiso calc U . R 1 . .
H H6B 0.0446 0.6512 0.2622 0.015 Uiso calc U . R 1 . .
C C7 0.47033(19) 0.64679(12) 0.23707(11) 0.0106(4) Uani d . . . 1 . .
C C8 0.5516(2) 0.65555(12) 0.28931(12) 0.0127(4) Uani d . . . 1 . .
C C9 0.5112(2) 0.61831(13) 0.37348(12) 0.0153(4) Uani d . . . 1 . .
H H9 0.4277 0.5817 0.3813 0.018 Uiso calc U . R 1 . .
C C10 0.4732(2) 0.68292(14) 0.42980(13) 0.0221(5) Uani d . . . 1 . .
H H10A 0.5515 0.7219 0.4204 0.033 Uiso calc U . R 1 . .
H H10B 0.4531 0.6567 0.4835 0.033 Uiso calc U . R 1 . .
H H10C 0.3907 0.7114 0.4214 0.033 Uiso calc U . R 1 . .
C C11 0.6296(3) 0.56717(15) 0.39339(15) 0.0271(5) Uani d . . . 1 . .
H H11A 0.6596 0.529 0.3549 0.041 Uiso calc U . R 1 . .
H H11B 0.5961 0.537 0.4453 0.041 Uiso calc U . R 1 . .
H H11C 0.7085 0.6029 0.3927 0.041 Uiso calc U . R 1 . .
C C12 0.6779(2) 0.69954(13) 0.26112(13) 0.0166(4) Uani d . . . 1 . .
H H12 0.7344 0.7068 0.2955 0.02 Uiso calc U . R 1 . .
C C13 0.7220(2) 0.73255(13) 0.18446(13) 0.0167(4) Uani d . . . 1 . .
H H13 0.8068 0.7636 0.1668 0.02 Uiso calc U . R 1 . .
C C14 0.6428(2) 0.72036(13) 0.13339(12) 0.0156(4) Uani d . . . 1 . .
H H14 0.676 0.7417 0.0803 0.019 Uiso calc U . R 1 . .
C C15 0.5160(2) 0.67781(12) 0.15746(11) 0.0111(4) Uani d . . . 1 . .
C C16 0.4303(2) 0.66619(13) 0.10013(11) 0.0137(4) Uani d . . . 1 . .
H H16 0.3747 0.6143 0.1188 0.016 Uiso calc U . R 1 . .
C C17 0.5191(2) 0.65953(14) 0.01793(12) 0.0203(5) Uani d . . . 1 . .
H H17A 0.5612 0.7128 -0.0057 0.031 Uiso calc U . R 1 . .
H H17B 0.4603 0.6408 -0.0134 0.031 Uiso calc U . R 1 . .
H H17C 0.5929 0.6207 0.0202 0.031 Uiso calc U . R 1 . .
C C18 0.3273(2) 0.73485(14) 0.09787(13) 0.0230(5) Uani d . . . 1 . .
H H18A 0.2681 0.7378 0.1504 0.034 Uiso calc U . R 1 . .
H H18B 0.2689 0.7242 0.0632 0.034 Uiso calc U . R 1 . .
H H18C 0.3791 0.7864 0.0785 0.034 Uiso calc U . R 1 . .
C C19 0.04146(19) 0.48478(12) 0.26727(11) 0.0097(4) Uani d . . . 1 . .
C C20 -0.0280(2) 0.42866(12) 0.32963(12) 0.0128(4) Uani d . . . 1 . .
C C21 0.0063(2) 0.42115(13) 0.40807(12) 0.0161(4) Uani d . . . 1 . .
H H21 0.0809 0.4626 0.4055 0.019 Uiso calc U . R 1 . .
C C22 0.0624(3) 0.33712(15) 0.42617(15) 0.0305(6) Uani d . . . 1 . .
H H22A -0.0096 0.2956 0.4295 0.046 Uiso calc U . R 1 . .
H H22B 0.0878 0.3341 0.4758 0.046 Uiso calc U . R 1 . .
H H22C 0.145 0.328 0.3847 0.046 Uiso calc U . R 1 . .
C C23 -0.1202(2) 0.43736(16) 0.47289(13) 0.0269(5) Uani d . . . 1 . .
H H23A -0.1503 0.4929 0.4628 0.04 Uiso calc U . R 1 . .
H H23B -0.0954 0.4305 0.5228 0.04 Uiso calc U . R 1 . .
H H23C -0.1963 0.399 0.4747 0.04 Uiso calc U . R 1 . .
C C24 -0.1290(2) 0.37708(13) 0.31768(13) 0.0166(4) Uani d . . . 1 . .
H H24 -0.1791 0.3396 0.3597 0.02 Uiso calc U . R 1 . .
C C25 -0.1579(2) 0.37928(13) 0.24566(13) 0.0186(5) Uani d . . . 1 . .
H H25 -0.2266 0.3433 0.2385 0.022 Uiso calc U . R 1 . .
C C26 -0.0862(2) 0.43427(13) 0.18420(13) 0.0162(4) Uani d . . . 1 . .
H H26 -0.105 0.4347 0.1347 0.019 Uiso calc U . R 1 . .
C C27 0.0132(2) 0.48904(12) 0.19375(12) 0.0118(4) Uani d . . . 1 . .
C C28 0.0892(2) 0.54854(13) 0.12510(11) 0.0141(4) Uani d . . . 1 . .
H H28 0.1399 0.5895 0.1454 0.017 Uiso calc U . R 1 . .
C C29 0.1981(2) 0.50503(15) 0.06699(13) 0.0240(5) Uani d . . . 1 . .
H H29A 0.2675 0.4812 0.0927 0.036 Uiso calc U . R 1 . .
H H29B 0.2444 0.5441 0.0226 0.036 Uiso calc U . R 1 . .
H H29C 0.1517 0.4621 0.0487 0.036 Uiso calc U . R 1 . .
C C30 -0.0119(3) 0.59384(16) 0.08454(15) 0.0278(6) Uani d . . . 1 . .
H H30A -0.0579 0.5555 0.0606 0.042 Uiso calc U . R 1 . .
H H30B 0.0398 0.6355 0.0442 0.042 Uiso calc U . R 1 . .
H H30C -0.0823 0.6196 0.1228 0.042 Uiso calc U . R 1 . .
C C31 0.7899(2) -0.03454(13) 0.15226(13) 0.0178(4) Uani d . . . 1 . .
H H31A 0.8601 -0.0131 0.105 0.027 Uiso calc U . R 1 . .
H H31B 0.7214 0.007 0.1676 0.027 Uiso calc U . R 1 . .
H H31C 0.7428 -0.0824 0.1423 0.027 Uiso calc U . R 1 . .
C C32 0.7547(2) -0.09389(14) 0.34455(13) 0.0223(5) Uani d . . . 1 . .
H H32A 0.6579 -0.0848 0.3426 0.033 Uiso calc U . R 1 . .
H H32B 0.7789 -0.0597 0.3806 0.033 Uiso calc U . R 1 . .
H H32C 0.7649 -0.151 0.3625 0.033 Uiso calc U . R 1 . .
C C33 1.0191(2) -0.15425(12) 0.21414(13) 0.0171(4) Uani d . . . 1 . .
H H33A 0.9762 -0.206 0.2418 0.026 Uiso calc U . R 1 . .
H H33B 1.1026 -0.1424 0.2311 0.026 Uiso calc U . R 1 . .
H H33C 1.0451 -0.1578 0.158 0.026 Uiso calc U . R 1 . .
C C34 0.98313(19) 0.04200(11) 0.25495(11) 0.0091(4) Uani d . . . 1 . .
C C35 0.9939(2) 0.16781(12) 0.30284(12) 0.0117(4) Uani d . . . 1 . .
H H35A 0.9385 0.1715 0.3567 0.014 Uiso calc U . R 1 . .
H H35B 1.0117 0.223 0.2742 0.014 Uiso calc U . R 1 . .
C C36 1.1301(2) 0.12393(12) 0.30165(12) 0.0132(4) Uani d . . . 1 . .
H H36A 1.2098 0.1521 0.2624 0.016 Uiso calc U . R 1 . .
H H36B 1.1505 0.1189 0.3533 0.016 Uiso calc U . R 1 . .
C C37 0.8117(2) 0.14771(11) 0.23103(11) 0.0101(4) Uani d . . . 1 . .
C C38 0.8438(2) 0.17743(12) 0.15127(12) 0.0123(4) Uani d . . . 1 . .
C C39 0.9840(2) 0.16432(13) 0.09571(11) 0.0141(4) Uani d . . . 1 . .
H H39 1.0212 0.1127 0.1161 0.017 Uiso calc U . R 1 . .
C C40 0.9740(2) 0.15547(14) 0.01293(12) 0.0204(5) Uani d . . . 1 . .
H H40A 0.8994 0.116 0.0151 0.031 Uiso calc U . R 1 . .
H H40B 1.0629 0.1367 -0.0172 0.031 Uiso calc U . R 1 . .
H H40C 0.9534 0.2081 -0.012 0.031 Uiso calc U . R 1 . .
C C41 1.0888(2) 0.23265(14) 0.09345(13) 0.0226(5) Uani d . . . 1 . .
H H41A 1.0546 0.2844 0.0743 0.034 Uiso calc U . R 1 . .
H H41B 1.179 0.2219 0.0587 0.034 Uiso calc U . R 1 . .
H H41C 1.1 0.2354 0.1459 0.034 Uiso calc U . R 1 . .
C C42 0.7418(2) 0.22043(13) 0.12430(13) 0.0160(4) Uani d . . . 1 . .
H H42 0.7605 0.2409 0.0708 0.019 Uiso calc U . R 1 . .
C C43 0.6138(2) 0.23408(13) 0.17337(13) 0.0164(4) Uani d . . . 1 . .
H H43 0.5471 0.2655 0.154 0.02 Uiso calc U . R 1 . .
C C44 0.5833(2) 0.20189(13) 0.25054(12) 0.0151(4) Uani d . . . 1 . .
H H44 0.4939 0.2098 0.2835 0.018 Uiso calc U . R 1 . .
C C45 0.6810(2) 0.15807(12) 0.28113(12) 0.0118(4) Uani d . . . 1 . .
C C46 0.6392(2) 0.12129(13) 0.36565(12) 0.0146(4) Uani d . . . 1 . .
H H46 0.716 0.086 0.3758 0.018 Uiso calc U . R 1 . .
C C47 0.6172(3) 0.18694(14) 0.42141(13) 0.0233(5) Uani d . . . 1 . .
H H47A 0.7065 0.2149 0.4167 0.035 Uiso calc U . R 1 . .
H H47B 0.5805 0.1616 0.475 0.035 Uiso calc U . R 1 . .
H H47C 0.5507 0.2262 0.408 0.035 Uiso calc U . R 1 . .
C C48 0.5058(2) 0.06824(16) 0.38196(15) 0.0293(6) Uani d . . . 1 . .
H H48A 0.4273 0.1026 0.3771 0.044 Uiso calc U . R 1 . .
H H48B 0.4867 0.0397 0.4348 0.044 Uiso calc U . R 1 . .
H H48C 0.5184 0.0286 0.3444 0.044 Uiso calc U . R 1 . .
C C49 1.20837(19) -0.01499(12) 0.27021(11) 0.0104(4) Uani d . . . 1 . .
C C50 1.2176(2) -0.06934(12) 0.33457(12) 0.0120(4) Uani d . . . 1 . .
C C51 1.1095(2) -0.07409(13) 0.41226(12) 0.0168(4) Uani d . . . 1 . .
H H51 1.0319 -0.0377 0.4056 0.02 Uiso calc U . R 1 . .
C C52 1.1705(3) -0.04462(16) 0.47471(13) 0.0262(5) Uani d . . . 1 . .
H H52A 1.2536 -0.0754 0.4781 0.039 Uiso calc U . R 1 . .
H H52B 1.101 -0.0527 0.525 0.039 Uiso calc U . R 1 . .
H H52C 1.1961 0.0132 0.4612 0.039 Uiso calc U . R 1 . .
C C53 1.0482(3) -0.16034(15) 0.43787(15) 0.0338(6) Uani d . . . 1 . .
H H53A 1.0157 -0.1798 0.3956 0.051 Uiso calc U . R 1 . .
H H53B 0.9695 -0.1603 0.4839 0.051 Uiso calc U . R 1 . .
H H53C 1.1199 -0.1961 0.4505 0.051 Uiso calc U . R 1 . .
C C54 1.3291(2) -0.12180(13) 0.32488(13) 0.0159(4) Uani d . . . 1 . .
H H54 1.3386 -0.1585 0.3679 0.019 Uiso calc U . R 1 . .
C C55 1.4262(2) -0.12163(13) 0.25410(13) 0.0178(4) Uani d . . . 1 . .
H H55 1.5014 -0.1579 0.2487 0.021 Uiso calc U . R 1 . .
C C56 1.4131(2) -0.06812(13) 0.19076(13) 0.0161(4) Uani d . . . 1 . .
H H56 1.4785 -0.0693 0.1418 0.019 Uiso calc U . R 1 . .
C C57 1.3061(2) -0.01291(12) 0.19768(11) 0.0116(4) Uani d . . . 1 . .
C C58 1.2963(2) 0.04498(13) 0.12716(12) 0.0146(4) Uani d . . . 1 . .
H H58 1.2284 0.0875 0.1456 0.018 Uiso calc U . R 1 . .
C C59 1.2403(2) -0.00011(15) 0.07073(13) 0.0218(5) Uani d . . . 1 . .
H H59A 1.3015 -0.0449 0.0549 0.033 Uiso calc U . R 1 . .
H H59B 1.2377 0.0374 0.0247 0.033 Uiso calc U . R 1 . .
H H59C 1.146 -0.0217 0.0965 0.033 Uiso calc U . R 1 . .
C C60 1.4360(2) 0.08734(15) 0.08578(15) 0.0273(5) Uani d . . . 1 . .
H H60A 1.4715 0.1146 0.123 0.041 Uiso calc U . R 1 . .
H H60B 1.4236 0.1275 0.0437 0.041 Uiso calc U . R 1 . .
H H60C 1.5028 0.0472 0.0641 0.041 Uiso calc U . R 1 . .
N N1 0.33017(16) 0.61318(10) 0.26615(9) 0.0094(3) Uani d . . . 1 . .
N N2 0.13945(16) 0.54259(10) 0.27960(9) 0.0091(3) Uani d . . . 1 . .
N N3 0.92287(17) 0.11420(10) 0.26267(9) 0.0096(3) Uani d . . . 1 . .
N N4 1.09907(17) 0.04357(10) 0.28027(9) 0.0096(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 C1 . 1.991(2) ?
Ga1 C2 . 2.010(2) ?
Ga1 C3 . 2.010(2) ?
Ga1 C4 . 2.1369(19) ?
Ga2 C31 . 1.993(2) ?
Ga2 C33 . 2.009(2) ?
Ga2 C32 . 2.015(2) ?
Ga2 C34 . 2.1351(19) ?
C4 N2 . 1.343(2) ?
C4 N1 . 1.343(2) ?
C5 N1 . 1.487(2) ?
C5 C6 . 1.532(3) ?
C6 N2 . 1.482(2) ?
C7 C8 . 1.401(3) ?
C7 C15 . 1.416(3) ?
C7 N1 . 1.443(2) ?
C8 C12 . 1.398(3) ?
C8 C9 . 1.514(3) ?
C9 C10 . 1.537(3) ?
C9 C11 . 1.538(3) ?
C12 C13 . 1.378(3) ?
C13 C14 . 1.380(3) ?
C14 C15 . 1.387(3) ?
C15 C16 . 1.518(3) ?
C16 C17 . 1.527(3) ?
C16 C18 . 1.533(3) ?
C19 C20 . 1.400(3) ?
C19 C27 . 1.408(3) ?
C19 N2 . 1.441(2) ?
C20 C24 . 1.392(3) ?
C20 C21 . 1.519(3) ?
C21 C23 . 1.524(3) ?
C21 C22 . 1.532(3) ?
C24 C25 . 1.387(3) ?
C25 C26 . 1.387(3) ?
C26 C27 . 1.398(3) ?
C27 C28 . 1.519(3) ?
C28 C30 . 1.530(3) ?
C28 C29 . 1.539(3) ?
C34 N4 . 1.341(2) ?
C34 N3 . 1.344(2) ?
C35 N3 . 1.488(2) ?
C35 C36 . 1.530(3) ?
C36 N4 . 1.484(2) ?
C37 C45 . 1.399(3) ?
C37 C38 . 1.411(3) ?
C37 N3 . 1.446(2) ?
C38 C42 . 1.391(3) ?
C38 C39 . 1.521(3) ?
C39 C41 . 1.531(3) ?
C39 C40 . 1.534(3) ?
C42 C43 . 1.382(3) ?
C43 C44 . 1.380(3) ?
C44 C45 . 1.394(3) ?
C45 C46 . 1.518(3) ?
C46 C48 . 1.536(3) ?
C46 C47 . 1.540(3) ?
C49 C50 . 1.402(3) ?
C49 C57 . 1.406(3) ?
C49 N4 . 1.446(2) ?
C50 C54 . 1.395(3) ?
C50 C51 . 1.519(3) ?
C51 C52 . 1.526(3) ?
C51 C53 . 1.530(3) ?
C54 C55 . 1.382(3) ?
C55 C56 . 1.391(3) ?
C56 C57 . 1.392(3) ?
C57 C58 . 1.520(3) ?
C58 C60 . 1.525(3) ?
C58 C59 . 1.533(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ga1 C2 . . 115.09(10) ?
C1 Ga1 C3 . . 112.07(9) ?
C2 Ga1 C3 . . 110.36(9) ?
C1 Ga1 C4 . . 107.49(8) ?
C2 Ga1 C4 . . 99.97(8) ?
C3 Ga1 C4 . . 111.19(8) ?
C31 Ga2 C33 . . 112.73(9) ?
C31 Ga2 C32 . . 116.02(9) ?
C33 Ga2 C32 . . 109.10(9) ?
C31 Ga2 C34 . . 106.92(8) ?
C33 Ga2 C34 . . 111.16(8) ?
C32 Ga2 C34 . . 100.18(8) ?
N2 C4 N1 . . 108.06(17) ?
N2 C4 Ga1 . . 125.11(14) ?
N1 C4 Ga1 . . 124.99(14) ?
N1 C5 C6 . . 102.01(15) ?
N2 C6 C5 . . 101.81(15) ?
C8 C7 C15 . . 121.80(18) ?
C8 C7 N1 . . 119.40(17) ?
C15 C7 N1 . . 118.46(17) ?
C12 C8 C7 . . 117.71(19) ?
C12 C8 C9 . . 118.87(19) ?
C7 C8 C9 . . 123.41(18) ?
C8 C9 C10 . . 112.03(17) ?
C8 C9 C11 . . 110.96(18) ?
C10 C9 C11 . . 109.23(19) ?
C13 C12 C8 . . 121.4(2) ?
C12 C13 C14 . . 119.86(19) ?
C13 C14 C15 . . 121.8(2) ?
C14 C15 C7 . . 117.34(19) ?
C14 C15 C16 . . 120.67(18) ?
C7 C15 C16 . . 121.99(17) ?
C15 C16 C17 . . 113.33(17) ?
C15 C16 C18 . . 110.91(17) ?
C17 C16 C18 . . 109.52(18) ?
C20 C19 C27 . . 121.85(18) ?
C20 C19 N2 . . 119.17(17) ?
C27 C19 N2 . . 118.91(17) ?
C24 C20 C19 . . 118.10(19) ?
C24 C20 C21 . . 119.68(18) ?
C19 C20 C21 . . 122.19(18) ?
C20 C21 C23 . . 111.50(18) ?
C20 C21 C22 . . 110.49(18) ?
C23 C21 C22 . . 110.27(19) ?
C25 C24 C20 . . 121.3(2) ?
C26 C25 C24 . . 119.74(19) ?
C25 C26 C27 . . 121.2(2) ?
C26 C27 C19 . . 117.76(18) ?
C26 C27 C28 . . 119.65(18) ?
C19 C27 C28 . . 122.56(17) ?
C27 C28 C30 . . 111.85(18) ?
C27 C28 C29 . . 110.70(17) ?
C30 C28 C29 . . 110.67(18) ?
N4 C34 N3 . . 107.98(16) ?
N4 C34 Ga2 . . 124.92(14) ?
N3 C34 Ga2 . . 124.91(14) ?
N3 C35 C36 . . 101.93(15) ?
N4 C36 C35 . . 101.86(15) ?
C45 C37 C38 . . 121.89(18) ?
C45 C37 N3 . . 119.52(17) ?
C38 C37 N3 . . 118.19(17) ?
C42 C38 C37 . . 117.42(18) ?
C42 C38 C39 . . 120.19(18) ?
C37 C38 C39 . . 122.39(18) ?
C38 C39 C41 . . 111.02(17) ?
C38 C39 C40 . . 113.28(17) ?
C41 C39 C40 . . 109.77(18) ?
C43 C42 C38 . . 121.7(2) ?
C44 C43 C42 . . 119.71(19) ?
C43 C44 C45 . . 121.38(19) ?
C44 C45 C37 . . 117.85(18) ?
C44 C45 C46 . . 118.87(18) ?
C37 C45 C46 . . 123.24(18) ?
C45 C46 C48 . . 110.50(18) ?
C45 C46 C47 . . 111.72(17) ?
C48 C46 C47 . . 109.78(19) ?
C50 C49 C57 . . 122.10(18) ?
C50 C49 N4 . . 118.63(17) ?
C57 C49 N4 . . 119.19(17) ?
C54 C50 C49 . . 117.68(19) ?
C54 C50 C51 . . 119.88(18) ?
C49 C50 C51 . . 122.42(18) ?
C50 C51 C52 . . 111.36(18) ?
C50 C51 C53 . . 110.99(18) ?
C52 C51 C53 . . 110.5(2) ?
C55 C54 C50 . . 121.5(2) ?
C54 C55 C56 . . 119.64(19) ?
C55 C56 C57 . . 121.3(2) ?
C56 C57 C49 . . 117.76(19) ?
C56 C57 C58 . . 119.58(18) ?
C49 C57 C58 . . 122.63(18) ?
C57 C58 C60 . . 112.00(18) ?
C57 C58 C59 . . 110.33(17) ?
C60 C58 C59 . . 110.53(18) ?
C4 N1 C7 . . 128.81(17) ?
C4 N1 C5 . . 112.77(15) ?
C7 N1 C5 . . 118.07(15) ?
C4 N2 C19 . . 127.05(16) ?
C4 N2 C6 . . 113.18(16) ?
C19 N2 C6 . . 117.79(15) ?
C34 N3 C37 . . 129.00(16) ?
C34 N3 C35 . . 112.79(16) ?
C37 N3 C35 . . 117.88(15) ?
C34 N4 C49 . . 126.72(16) ?
C34 N4 C36 . . 113.21(16) ?
C49 N4 C36 . . 118.07(15) ?

####################################################################### 
# 
# 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_I_IMesIn
_database_code_depnum_ccdc_archive 'CCDC 1477675'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H33 In N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         464.34
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.7812(5)
_cell_length_b                   16.4794(5)
_cell_length_c                   16.1136(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4721.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5648
_cell_measurement_theta_min      2.4718
_cell_measurement_theta_max      28.6583
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920

_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            32360
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_full        31.04
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15

_refine_special_details          'Refined as a 2-component inversion twin.'

_reflns_number_total             13758
_reflns_number_gt                9980
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1681
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_number_reflns         13758
_refine_ls_number_parameters     506
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0882P)²+1.0986P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.971
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.19(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In In1 0.57786(3) 0.52476(3) -0.03823(3) 0.02174(13) Uani d . . . 1 . .
In In2 0.33027(3) 0.97093(3) 0.79930(3) 0.02054(13) Uani d . . . 1 . .
C C1 0.6524(5) 0.4587(7) 0.0461(7) 0.038(2) Uani d . . . 1 . .
H H1A 0.6989 0.4443 0.017 0.058 Uiso calc U . R 1 . .
H H1B 0.6273 0.4092 0.0653 0.058 Uiso calc U . R 1 . .
H H1C 0.6644 0.4931 0.094 0.058 Uiso calc U . R 1 . .
C C2 0.5358(6) 0.4461(7) -0.1366(6) 0.037(2) Uani d . . . 1 . .
H H2A 0.4852 0.4635 -0.1527 0.056 Uiso calc U . R 1 . .
H H2B 0.534 0.39 -0.1166 0.056 Uiso calc U . R 1 . .
H H2C 0.5694 0.4494 -0.1847 0.056 Uiso calc U . R 1 . .
C C3 0.6216(5) 0.6413(6) -0.0797(7) 0.036(2) Uani d . . . 1 . .
H H3A 0.6704 0.6332 -0.1068 0.054 Uiso calc U . R 1 . .
H H3B 0.6278 0.6773 -0.0319 0.054 Uiso calc U . R 1 . .
H H3C 0.5863 0.6657 -0.1192 0.054 Uiso calc U . R 1 . .
C C4 0.4746(5) 0.5553(5) 0.0420(5) 0.0212(15) Uani d . . . 1 . .
C C5 0.3694(5) 0.5390(5) 0.1187(7) 0.031(2) Uani d . . . 1 . .
H H5 0.3284 0.5137 0.1463 0.037 Uiso calc U . R 1 . .
C C6 0.3835(5) 0.6186(5) 0.1149(7) 0.031(2) Uani d . . . 1 . .
H H6 0.355 0.6607 0.1401 0.038 Uiso calc U . R 1 . .
C C7 0.4333(5) 0.4145(5) 0.0657(5) 0.0228(17) Uani d . . . 1 . .
C C8 0.3976(5) 0.3778(5) -0.0022(6) 0.0268(17) Uani d . . . 1 . .
C C9 0.3490(6) 0.4257(6) -0.0620(7) 0.038(2) Uani d . . . 1 . .
H H9A 0.3002 0.4371 -0.0361 0.056 Uiso calc U . R 1 . .
H H9B 0.3412 0.3941 -0.1128 0.056 Uiso calc U . R 1 . .
H H9C 0.374 0.477 -0.0758 0.056 Uiso calc U . R 1 . .
C C10 0.4091(5) 0.2932(6) -0.0142(6) 0.030(2) Uani d . . . 1 . .
H H10 0.3867 0.2667 -0.0603 0.036 Uiso calc U . R 1 . .
C C11 0.4525(5) 0.2493(5) 0.0410(6) 0.0261(18) Uani d . . . 1 . .
C C12 0.4657(6) 0.1598(5) 0.0261(7) 0.038(2) Uani d . . . 1 . .
H H12A 0.5081 0.1529 -0.0121 0.057 Uiso calc U . R 1 . .
H H12B 0.4204 0.1356 0.0019 0.057 Uiso calc U . R 1 . .
H H12C 0.4772 0.1331 0.0789 0.057 Uiso calc U . R 1 . .
C C13 0.4833(5) 0.2869(5) 0.1097(6) 0.0273(18) Uani d . . . 1 . .
H H13 0.5108 0.2553 0.1485 0.033 Uiso calc U . R 1 . .
C C14 0.4751(5) 0.3711(5) 0.1239(5) 0.0242(16) Uani d . . . 1 . .
C C15 0.5072(6) 0.4106(6) 0.1986(6) 0.034(2) Uani d . . . 1 . .
H H15A 0.5362 0.4584 0.1819 0.052 Uiso calc U . R 1 . .
H H15B 0.5402 0.3722 0.2275 0.052 Uiso calc U . R 1 . .
H H15C 0.4664 0.4272 0.2357 0.052 Uiso calc U . R 1 . .
C C16 0.4769(5) 0.7064(4) 0.0482(5) 0.0210(16) Uani d . . . 1 . .
C C17 0.4525(4) 0.7434(5) -0.0246(5) 0.0239(16) Uani d . . . 1 . .
C C18 0.4033(5) 0.6988(6) -0.0860(6) 0.033(2) Uani d . . . 1 . .
H H18A 0.4285 0.6489 -0.1037 0.049 Uiso calc U . R 1 . .
H H18B 0.3942 0.7334 -0.1344 0.049 Uiso calc U . R 1 . .
H H18C 0.3552 0.6852 -0.0597 0.049 Uiso calc U . R 1 . .
C C19 0.4767(4) 0.8234(4) -0.0396(6) 0.0241(15) Uani d . . . 1 . .
H H19 0.4616 0.8498 -0.0893 0.029 Uiso calc U . R 1 . .
C C20 0.5226(4) 0.8654(5) 0.0169(5) 0.0223(15) Uani d . . . 1 . .
C C21 0.5419(5) 0.9536(5) 0.0022(6) 0.0306(19) Uani d . . . 1 . .
H H21A 0.5529 0.9799 0.0554 0.046 Uiso calc U . R 1 . .
H H21B 0.4992 0.9809 -0.0243 0.046 Uiso calc U . R 1 . .
H H21C 0.586 0.9572 -0.034 0.046 Uiso calc U . R 1 . .
C C22 0.5473(5) 0.8248(5) 0.0879(5) 0.0236(16) Uani d . . . 1 . .
H H22 0.5801 0.8517 0.1255 0.028 Uiso calc U . R 1 . .
C C23 0.5246(4) 0.7451(5) 0.1044(5) 0.0231(16) Uani d . . . 1 . .
C C24 0.5501(6) 0.7037(6) 0.1817(6) 0.035(2) Uani d . . . 1 . .
H H24A 0.5061 0.687 0.2143 0.053 Uiso calc U . R 1 . .
H H24B 0.5809 0.7411 0.2145 0.053 Uiso calc U . R 1 . .
H H24C 0.5799 0.6557 0.1672 0.053 Uiso calc U . R 1 . .
C C25 0.2906(5) 0.9109(6) 0.9124(5) 0.0301(19) Uani d . . . 1 . .
H H25A 0.3243 0.924 0.9585 0.045 Uiso calc U . R 1 . .
H H25B 0.2899 0.852 0.9037 0.045 Uiso calc U . R 1 . .
H H25C 0.2396 0.9297 0.9254 0.045 Uiso calc U . R 1 . .
C C26 0.3565(6) 1.1006(6) 0.8119(6) 0.035(2) Uani d . . . 1 . .
H H26A 0.325 1.1243 0.8555 0.053 Uiso calc U . R 1 . .
H H26B 0.3465 1.1282 0.7591 0.053 Uiso calc U . R 1 . .
H H26C 0.4096 1.1071 0.8265 0.053 Uiso calc U . R 1 . .
C C27 0.4224(5) 0.9082(7) 0.7334(6) 0.039(2) Uani d . . . 1 . .
H H27A 0.4705 0.9221 0.7594 0.059 Uiso calc U . R 1 . .
H H27B 0.423 0.9253 0.6752 0.059 Uiso calc U . R 1 . .
H H27C 0.4146 0.8494 0.7364 0.059 Uiso calc U . R 1 . .
C C28 0.2264(4) 0.9567(5) 0.7137(5) 0.0205(15) Uani d . . . 1 . .
C C29 0.1281(5) 0.9004(6) 0.6448(6) 0.032(2) Uani d . . . 1 . .
H H29 0.0945 0.8604 0.6241 0.039 Uiso calc U . R 1 . .
C C30 0.1247(5) 0.9802(5) 0.6310(6) 0.0301(19) Uani d . . . 1 . .
H H30 0.0883 1.0078 0.5984 0.036 Uiso calc U . R 1 . .
C C31 0.2112(5) 0.8074(5) 0.7242(5) 0.0239(17) Uani d . . . 1 . .
C C32 0.2655(5) 0.7628(5) 0.6797(5) 0.0250(17) Uani d . . . 1 . .
C C33 0.3014(6) 0.7951(6) 0.6005(6) 0.033(2) Uani d . . . 1 . .
H H33A 0.3432 0.7597 0.5842 0.049 Uiso calc U . R 1 . .
H H33B 0.3203 0.8501 0.6101 0.049 Uiso calc U . R 1 . .
H H33C 0.2638 0.7961 0.556 0.049 Uiso calc U . R 1 . .
C C34 0.2845(5) 0.6857(5) 0.7090(6) 0.0280(18) Uani d . . . 1 . .
H H34 0.3221 0.6549 0.6812 0.034 Uiso calc U . R 1 . .
C C35 0.2486(5) 0.6535(5) 0.7790(5) 0.0280(19) Uani d . . . 1 . .
C C36 0.2684(6) 0.5689(5) 0.8081(6) 0.037(2) Uani d . . . 1 . .
H H36A 0.2275 0.5316 0.7939 0.056 Uiso calc U . R 1 . .
H H36B 0.2758 0.5693 0.8684 0.056 Uiso calc U . R 1 . .
H H36C 0.3149 0.5512 0.7809 0.056 Uiso calc U . R 1 . .
C C37 0.1936(5) 0.6989(6) 0.8206(6) 0.032(2) Uani d . . . 1 . .
H H37 0.1691 0.676 0.8675 0.038 Uiso calc U . R 1 . .
C C38 0.1742(5) 0.7766(5) 0.7949(7) 0.0273(17) Uani d . . . 1 . .
C C39 0.1119(6) 0.8238(6) 0.8397(7) 0.041(2) Uani d . . . 1 . .
H H39A 0.0968 0.7943 0.8898 0.062 Uiso calc U . R 1 . .
H H39B 0.0684 0.8297 0.8028 0.062 Uiso calc U . R 1 . .
H H39C 0.1307 0.8777 0.8551 0.062 Uiso calc U . R 1 . .
C C40 0.2005(5) 1.1008(5) 0.6753(5) 0.0219(16) Uani d . . . 1 . .
C C41 0.2356(4) 1.1369(5) 0.6095(5) 0.0223(16) Uani d . . . 1 . .
C C42 0.2596(6) 1.0909(7) 0.5333(6) 0.039(2) Uani d . . . 1 . .
H H42A 0.2869 1.0418 0.55 0.059 Uiso calc U . R 1 . .
H H42B 0.2925 1.1252 0.4994 0.059 Uiso calc U . R 1 . .
H H42C 0.2151 1.0756 0.501 0.059 Uiso calc U . R 1 . .
C C43 0.2491(5) 1.2204(5) 0.6142(6) 0.031(2) Uani d . . . 1 . .
H H43 0.2745 1.2469 0.5699 0.038 Uiso calc U . R 1 . .
C C44 0.2261(5) 1.2650(5) 0.6823(6) 0.0304(19) Uani d . . . 1 . .
C C45 0.2403(6) 1.3547(6) 0.6850(8) 0.047(3) Uani d . . . 1 . .
H H45A 0.1975 1.382 0.7113 0.07 Uiso calc U . R 1 . .
H H45B 0.2468 1.3753 0.6284 0.07 Uiso calc U . R 1 . .
H H45C 0.286 1.3655 0.7172 0.07 Uiso calc U . R 1 . .
C C46 0.1915(5) 1.2267(6) 0.7464(6) 0.0289(19) Uani d . . . 1 . .
H H46 0.1771 1.2576 0.7936 0.035 Uiso calc U . R 1 . .
C C47 0.1764(5) 1.1440(5) 0.7455(6) 0.0251(17) Uani d . . . 1 . .
C C48 0.1398(6) 1.1028(6) 0.8172(6) 0.035(2) Uani d . . . 1 . .
H H48A 0.178 1.0743 0.8499 0.052 Uiso calc U . R 1 . .
H H48B 0.1026 1.0638 0.7967 0.052 Uiso calc U . R 1 . .
H H48C 0.1148 1.1433 0.8521 0.052 Uiso calc U . R 1 . .
N N1 0.4256(4) 0.5009(4) 0.0752(5) 0.0213(16) Uani d . . . 1 . .
N N2 0.4474(4) 0.6279(4) 0.0672(4) 0.0212(14) Uani d . . . 1 . .
N N3 0.1900(4) 0.8871(4) 0.6952(5) 0.0248(16) Uani d . . . 1 . .
N N4 0.1857(4) 1.0157(4) 0.6739(5) 0.0208(14) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
In1 C3 . 2.177(9) ?
In1 C2 . 2.180(10) ?
In1 C1 . 2.188(9) ?
In1 C4 . 2.301(8) ?
In2 C25 . 2.190(8) ?
In2 C26 . 2.196(9) ?
In2 C27 . 2.209(9) ?
In2 C28 . 2.317(8) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 N2 . 1.352(10) ?
C4 N1 . 1.359(10) ?
C5 C6 . 1.336(12) ?
C5 N1 . 1.373(11) ?
C5 H5 . 0.95 ?
C6 N2 . 1.381(11) ?
C6 H6 . 0.95 ?
C7 C14 . 1.393(12) ?
C7 C8 . 1.403(13) ?
C7 N1 . 1.439(11) ?
C8 C10 . 1.423(12) ?
C8 C9 . 1.517(12) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.382(13) ?
C10 H10 . 0.95 ?
C11 C13 . 1.383(13) ?
C11 C12 . 1.511(12) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.414(12) ?
C13 H13 . 0.95 ?
C14 C15 . 1.482(12) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 C17 . 1.392(12) ?
C16 C23 . 1.394(12) ?
C16 N2 . 1.428(10) ?
C17 C19 . 1.408(11) ?
C17 C18 . 1.512(12) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.405(12) ?
C19 H19 . 0.95 ?
C20 C22 . 1.395(12) ?
C20 C21 . 1.512(11) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.401(11) ?
C22 H22 . 0.95 ?
C23 C24 . 1.492(12) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 N3 . 1.350(10) ?
C28 N4 . 1.371(10) ?
C29 C30 . 1.336(12) ?
C29 N3 . 1.385(11) ?
C29 H29 . 0.95 ?
C30 N4 . 1.414(11) ?
C30 H30 . 0.95 ?
C31 C38 . 1.410(13) ?
C31 C32 . 1.410(12) ?
C31 N3 . 1.444(11) ?
C32 C34 . 1.397(12) ?
C32 C33 . 1.523(13) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C35 . 1.401(13) ?
C34 H34 . 0.95 ?
C35 C37 . 1.402(13) ?
C35 C36 . 1.512(12) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.389(13) ?
C37 H37 . 0.95 ?
C38 C39 . 1.534(13) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 C41 . 1.366(12) ?
C40 C47 . 1.405(12) ?
C40 N4 . 1.426(11) ?
C41 C43 . 1.399(12) ?
C41 C42 . 1.506(12) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.382(14) ?
C43 H43 . 0.95 ?
C44 C46 . 1.358(14) ?
C44 C45 . 1.501(12) ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 C47 . 1.389(13) ?
C46 H46 . 0.95 ?
C47 C48 . 1.489(13) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 In1 C2 . . 115.1(4) ?
C3 In1 C1 . . 114.4(4) ?
C2 In1 C1 . . 111.3(4) ?
C3 In1 C4 . . 105.3(3) ?
C2 In1 C4 . . 105.4(3) ?
C1 In1 C4 . . 104.1(4) ?
C25 In2 C26 . . 115.6(3) ?
C25 In2 C27 . . 115.3(4) ?
C26 In2 C27 . . 110.0(4) ?
C25 In2 C28 . . 101.1(3) ?
C26 In2 C28 . . 108.8(3) ?
C27 In2 C28 . . 104.9(3) ?
In1 C1 H1A . . 109.5 ?
In1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
In1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
In1 C2 H2A . . 109.5 ?
In1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
In1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
In1 C3 H3A . . 109.5 ?
In1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
In1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N2 C4 N1 . . 103.7(7) ?
N2 C4 In1 . . 130.3(6) ?
N1 C4 In1 . . 126.0(6) ?
C6 C5 N1 . . 106.7(8) ?
C6 C5 H5 . . 126.6 ?
N1 C5 H5 . . 126.6 ?
C5 C6 N2 . . 106.8(8) ?
C5 C6 H6 . . 126.6 ?
N2 C6 H6 . . 126.6 ?
C14 C7 C8 . . 123.0(8) ?
C14 C7 N1 . . 119.2(8) ?
C8 C7 N1 . . 117.8(8) ?
C7 C8 C10 . . 117.6(8) ?
C7 C8 C9 . . 122.0(8) ?
C10 C8 C9 . . 120.4(9) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C8 . . 120.4(9) ?
C11 C10 H10 . . 119.8 ?
C8 C10 H10 . . 119.8 ?
C10 C11 C13 . . 120.1(8) ?
C10 C11 C12 . . 119.7(9) ?
C13 C11 C12 . . 120.2(8) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 C14 . . 121.9(8) ?
C11 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
C7 C14 C13 . . 116.8(8) ?
C7 C14 C15 . . 121.7(8) ?
C13 C14 C15 . . 121.4(8) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C23 . . 122.4(7) ?
C17 C16 N2 . . 117.6(8) ?
C23 C16 N2 . . 119.9(7) ?
C16 C17 C19 . . 117.4(8) ?
C16 C17 C18 . . 121.2(8) ?
C19 C17 C18 . . 121.3(8) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C17 . . 121.8(8) ?
C20 C19 H19 . . 119.1 ?
C17 C19 H19 . . 119.1 ?
C22 C20 C19 . . 118.6(7) ?
C22 C20 C21 . . 121.2(8) ?
C19 C20 C21 . . 120.2(8) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 C23 . . 120.9(8) ?
C20 C22 H22 . . 119.5 ?
C23 C22 H22 . . 119.5 ?
C16 C23 C22 . . 118.8(8) ?
C16 C23 C24 . . 121.2(8) ?
C22 C23 C24 . . 120.0(8) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
In2 C25 H25A . . 109.5 ?
In2 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
In2 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
In2 C26 H26A . . 109.5 ?
In2 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
In2 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
In2 C27 H27A . . 109.5 ?
In2 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
In2 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N3 C28 N4 . . 104.3(7) ?
N3 C28 In2 . . 126.8(6) ?
N4 C28 In2 . . 128.8(6) ?
C30 C29 N3 . . 106.8(8) ?
C30 C29 H29 . . 126.6 ?
N3 C29 H29 . . 126.6 ?
C29 C30 N4 . . 107.0(8) ?
C29 C30 H30 . . 126.5 ?
N4 C30 H30 . . 126.5 ?
C38 C31 C32 . . 122.9(8) ?
C38 C31 N3 . . 117.8(8) ?
C32 C31 N3 . . 119.3(8) ?
C34 C32 C31 . . 117.9(8) ?
C34 C32 C33 . . 120.0(8) ?
C31 C32 C33 . . 122.1(8) ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 C35 . . 120.4(8) ?
C32 C34 H34 . . 119.8 ?
C35 C34 H34 . . 119.8 ?
C34 C35 C37 . . 120.1(8) ?
C34 C35 C36 . . 119.5(9) ?
C37 C35 C36 . . 120.4(9) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C35 . . 121.5(9) ?
C38 C37 H37 . . 119.3 ?
C35 C37 H37 . . 119.3 ?
C37 C38 C31 . . 117.2(8) ?
C37 C38 C39 . . 120.4(9) ?
C31 C38 C39 . . 122.3(8) ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C41 C40 C47 . . 122.9(8) ?
C41 C40 N4 . . 120.1(8) ?
C47 C40 N4 . . 117.0(8) ?
C40 C41 C43 . . 117.8(8) ?
C40 C41 C42 . . 122.8(8) ?
C43 C41 C42 . . 119.4(8) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 C41 . . 121.0(9) ?
C44 C43 H43 . . 119.5 ?
C41 C43 H43 . . 119.5 ?
C46 C44 C43 . . 119.4(8) ?
C46 C44 C45 . . 120.8(9) ?
C43 C44 C45 . . 119.8(10) ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 C47 . . 122.4(8) ?
C44 C46 H46 . . 118.8 ?
C47 C46 H46 . . 118.8 ?
C46 C47 C40 . . 116.6(8) ?
C46 C47 C48 . . 121.6(8) ?
C40 C47 C48 . . 121.8(8) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C4 N1 C5 . . 111.5(7) ?
C4 N1 C7 . . 123.3(7) ?
C5 N1 C7 . . 125.2(7) ?
C4 N2 C6 . . 111.3(7) ?
C4 N2 C16 . . 127.3(7) ?
C6 N2 C16 . . 121.4(7) ?
C28 N3 C29 . . 112.1(7) ?
C28 N3 C31 . . 125.2(7) ?
C29 N3 C31 . . 122.7(7) ?
C28 N4 C30 . . 109.9(7) ?
C28 N4 C40 . . 126.4(8) ?
C30 N4 C40 . . 123.8(7) ?

####################################################################### 
# 
# 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_I_IMesGa
_database_code_depnum_ccdc_archive 'CCDC 1477674'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H33 Ga N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         419.24

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.0884(8)
_cell_length_b                   12.3990(4)
_cell_length_c                   8.2064(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2349.27(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8838
_cell_measurement_theta_min      2.4106
_cell_measurement_theta_max      22.5437
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888

_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            43057
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             3305
_reflns_number_gt                2316
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0908
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_number_reflns         3305
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+0.9670P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga1 0.59898(2) 0.25 0.30859(3) 0.04404(11) Uani d T P S 1 . .
C C1 0.51530(14) 0.25 0.3652(5) 0.0831(12) Uani d T P S 1 . .
H H1A 0.4929 0.2336 0.2699 0.125 Uiso calc U P R 0.5 . .
H H1B 0.5045 0.3198 0.4057 0.125 Uiso calc U P R 0.5 . .
H H1C 0.5081 0.1966 0.4475 0.125 Uiso calc U P R 0.5 . .
C C2 0.62093(12) 0.1150(2) 0.1914(3) 0.0706(7) Uani d . . . 1 . .
H H2A 0.5961 0.1055 0.0986 0.106 Uiso calc U . R 1 . .
H H2B 0.6168 0.0545 0.2634 0.106 Uiso calc U . R 1 . .
H H2C 0.6604 0.1201 0.1557 0.106 Uiso calc U . R 1 . .
C C3 0.64781(9) 0.25 0.5261(3) 0.0332(5) Uani d T P S 1 . .
C C4 0.67604(12) 0.25 0.7900(3) 0.0508(7) Uani d T P S 1 . .
H H4 0.6741 0.25 0.9032 0.061 Uiso calc U P R 1 . .
C C5 0.72410(12) 0.25 0.6998(3) 0.0516(7) Uani d T P S 1 . .
H H5 0.762 0.25 0.738 0.062 Uiso calc U P R 1 . .
C C6 0.57022(11) 0.25 0.7397(3) 0.0375(6) Uani d T P S 1 . .
C C7 0.54363(9) 0.15181(17) 0.7688(2) 0.0479(5) Uani d . . . 1 . .
C C8 0.57294(13) 0.04649(19) 0.7320(4) 0.0753(7) Uani d . . . 1 . .
H H8A 0.5827 0.0437 0.6184 0.113 Uiso calc U . R 1 . .
H H8B 0.5473 -0.0119 0.7579 0.113 Uiso calc U . R 1 . .
H H8C 0.6076 0.0404 0.7961 0.113 Uiso calc U . R 1 . .
C C9 0.48807(9) 0.1547(2) 0.8346(2) 0.0605(6) Uani d . . . 1 . .
H H9 0.4691 0.09 0.8557 0.073 Uiso calc U . R 1 . .
C C10 0.46039(12) 0.25 0.8692(4) 0.0626(9) Uani d T P S 1 . .
C C11 0.40038(14) 0.25 0.9471(5) 0.1043(18) Uani d T P S 1 . .
H H11A 0.376 0.1993 0.8915 0.156 Uiso calc U P R 0.5 . .
H H11B 0.3838 0.3208 0.9391 0.156 Uiso calc U P R 0.5 . .
H H11C 0.4036 0.2299 1.0597 0.156 Uiso calc U P R 0.5 . .
C C12 0.74627(9) 0.25 0.4024(3) 0.0338(5) Uani d T P S 1 . .
C C13 0.76538(8) 0.15185(16) 0.3414(2) 0.0421(4) Uani d . . . 1 . .
C C14 0.74796(11) 0.04697(18) 0.4175(3) 0.0687(7) Uani d . . . 1 . .
H H14A 0.7614 -0.0116 0.351 0.103 Uiso calc U . R 1 . .
H H14B 0.7065 0.0438 0.4261 0.103 Uiso calc U . R 1 . .
H H14C 0.7648 0.0414 0.5242 0.103 Uiso calc U . R 1 . .
C C15 0.80274(8) 0.15505(19) 0.2084(2) 0.0520(5) Uani d . . . 1 . .
H H15 0.8158 0.0903 0.1646 0.062 Uiso calc U . R 1 . .
C C16 0.82115(11) 0.25 0.1393(3) 0.0534(8) Uani d T P S 1 . .
C C17 0.86163(14) 0.25 -0.0054(4) 0.0904(14) Uani d T P S 1 . .
H H17A 0.8451 0.2922 -0.0917 0.136 Uiso calc U P R 0.5 . .
H H17B 0.8673 0.1773 -0.0424 0.136 Uiso calc U P R 0.5 . .
H H17C 0.8982 0.2805 0.0259 0.136 Uiso calc U P R 0.5 . .
N N1 0.62977(8) 0.25 0.6834(2) 0.0379(5) Uani d T P S 1 . .
N N2 0.70663(8) 0.25 0.5385(2) 0.0364(5) Uani d T P S 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 C1 . 1.987(3) ?
Ga1 C2 . 1.996(2) ?
Ga1 C2 7_565 1.996(2) ?
Ga1 C3 . 2.111(2) ?
C3 N1 . 1.357(3) ?
C3 N2 . 1.362(3) ?
C4 C5 . 1.334(4) ?
C4 N1 . 1.381(3) ?
C5 N2 . 1.384(3) ?
C6 C7 7_565 1.384(2) ?
C6 C7 . 1.384(2) ?
C6 N1 . 1.450(3) ?
C7 C9 . 1.392(3) ?
C7 C8 . 1.502(3) ?
C9 C10 . 1.373(3) ?
C10 C9 7_565 1.374(3) ?
C10 C11 . 1.526(4) ?
C12 C13 7_565 1.388(2) ?
C12 C13 . 1.388(2) ?
C12 N2 . 1.444(3) ?
C13 C15 . 1.392(3) ?
C13 C14 . 1.498(3) ?
C15 C16 . 1.374(3) ?
C16 C15 7_565 1.374(3) ?
C16 C17 . 1.512(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ga1 C2 . . 111.07(10) ?
C1 Ga1 C2 . 7_565 111.07(10) ?
C2 Ga1 C2 . 7_565 114.00(16) ?
C1 Ga1 C3 . . 108.75(12) ?
C2 Ga1 C3 . . 105.78(8) ?
C2 Ga1 C3 7_565 . 105.78(8) ?
N1 C3 N2 . . 103.60(19) ?
N1 C3 Ga1 . . 129.84(16) ?
N2 C3 Ga1 . . 126.55(16) ?
C5 C4 N1 . . 107.0(2) ?
C4 C5 N2 . . 106.8(2) ?
C7 C6 C7 7_565 . 123.2(2) ?
C7 C6 N1 7_565 . 118.39(12) ?
C7 C6 N1 . . 118.39(12) ?
C6 C7 C9 . . 117.0(2) ?
C6 C7 C8 . . 122.02(19) ?
C9 C7 C8 . . 121.0(2) ?
C10 C9 C7 . . 122.1(2) ?
C9 C10 C9 . 7_565 118.8(3) ?
C9 C10 C11 . . 120.60(13) ?
C9 C10 C11 7_565 . 120.60(13) ?
C13 C12 C13 7_565 . 122.5(2) ?
C13 C12 N2 7_565 . 118.71(11) ?
C13 C12 N2 . . 118.71(11) ?
C12 C13 C15 . . 117.06(19) ?
C12 C13 C14 . . 121.72(17) ?
C15 C13 C14 . . 121.20(19) ?
C16 C15 C13 . . 122.7(2) ?
C15 C16 C15 . 7_565 117.9(2) ?
C15 C16 C17 . . 121.04(12) ?
C15 C16 C17 7_565 . 121.04(12) ?
C3 N1 C4 . . 111.4(2) ?
C3 N1 C6 . . 126.5(2) ?
C4 N1 C6 . . 122.1(2) ?
C3 N2 C5 . . 111.2(2) ?
C3 N2 C12 . . 125.06(19) ?
C5 N2 C12 . . 123.7(2) ?

####################################################################### 
# 
# 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_I_SIPrIn
_database_code_depnum_ccdc_archive 'CCDC 1477682'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H47 In N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         550.51

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   34.7678(11)
_cell_length_b                   9.9342(2)
_cell_length_c                   16.8380(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.1092(12)
_cell_angle_gamma                90
_cell_volume                     5771.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.3613
_cell_measurement_theta_max      30.8612
_cell_measurement_temperature    133.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320

_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      133.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            37529
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_full        31.11
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             9263
_reflns_number_gt                7543
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0848
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_number_reflns         9263
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+5.4272P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.699
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In In1 0.13050(2) 0.22910(2) 0.42908(2) 0.01589(5) Uani d . . . 1 . .
C C1 0.14307(7) 0.3708(2) 0.33556(12) 0.0253(5) Uani d . . . 1 . .
H H1A 0.1708 0.3678 0.3301 0.038 Uiso calc U . R 1 . .
H H1B 0.136 0.4621 0.3502 0.038 Uiso calc U . R 1 . .
H H1C 0.1281 0.3456 0.2846 0.038 Uiso calc U . R 1 . .
C C2 0.07181(7) 0.1461(3) 0.39931(14) 0.0322(5) Uani d . . . 1 . .
H H2A 0.0729 0.0477 0.4026 0.048 Uiso calc U . R 1 . .
H H2B 0.0615 0.1731 0.3449 0.048 Uiso calc U . R 1 . .
H H2C 0.055 0.1806 0.4372 0.048 Uiso calc U . R 1 . .
C C3 0.17831(7) 0.0929(2) 0.46737(13) 0.0259(5) Uani d . . . 1 . .
H H3A 0.171 0.0334 0.5095 0.039 Uiso calc U . R 1 . .
H H3B 0.2012 0.1453 0.4882 0.039 Uiso calc U . R 1 . .
H H3C 0.1841 0.0388 0.4217 0.039 Uiso calc U . R 1 . .
C C4 0.12141(5) 0.35196(19) 0.54398(10) 0.0127(3) Uani d . . . 1 . .
C C5 0.09858(6) 0.5241(2) 0.62200(11) 0.0176(4) Uani d . . . 1 . .
H H5A 0.0728 0.5682 0.6166 0.021 Uiso calc U . R 1 . .
H H5B 0.1183 0.5867 0.6487 0.021 Uiso calc U . R 1 . .
C C6 0.09822(6) 0.39091(19) 0.66723(11) 0.0164(4) Uani d . . . 1 . .
H H6A 0.1128 0.3979 0.7214 0.02 Uiso calc U . R 1 . .
H H6B 0.0714 0.3611 0.6718 0.02 Uiso calc U . R 1 . .
C C7 0.11450(5) 0.58062(19) 0.48444(10) 0.0139(3) Uani d . . . 1 . .
C C8 0.08304(6) 0.6199(2) 0.42938(11) 0.0177(4) Uani d . . . 1 . .
C C9 0.04383(6) 0.5521(2) 0.42468(13) 0.0252(4) Uani d . . . 1 . .
H H9 0.0459 0.4766 0.4642 0.03 Uiso calc U . R 1 . .
C C10 0.01298(7) 0.6491(3) 0.44662(17) 0.0391(6) Uani d . . . 1 . .
H H10A 0.0193 0.6771 0.5025 0.059 Uiso calc U . R 1 . .
H H10B -0.0123 0.6043 0.4397 0.059 Uiso calc U . R 1 . .
H H10C 0.0121 0.7283 0.4118 0.059 Uiso calc U . R 1 . .
C C11 0.03239(9) 0.4920(3) 0.34097(16) 0.0483(7) Uani d . . . 1 . .
H H11A 0.0274 0.5649 0.3019 0.072 Uiso calc U . R 1 . .
H H11B 0.009 0.4373 0.3412 0.072 Uiso calc U . R 1 . .
H H11C 0.0536 0.4354 0.3265 0.072 Uiso calc U . R 1 . .
C C12 0.08878(7) 0.7238(2) 0.37632(12) 0.0232(4) Uani d . . . 1 . .
H H12 0.0677 0.7535 0.3393 0.028 Uiso calc U . R 1 . .
C C13 0.12462(7) 0.7843(2) 0.37665(13) 0.0251(5) Uani d . . . 1 . .
H H13 0.128 0.8545 0.3399 0.03 Uiso calc U . R 1 . .
C C14 0.15545(7) 0.7423(2) 0.43057(13) 0.0228(4) Uani d . . . 1 . .
H H14 0.1801 0.783 0.4296 0.027 Uiso calc U . R 1 . .
C C15 0.15115(6) 0.6415(2) 0.48647(11) 0.0165(4) Uani d . . . 1 . .
C C16 0.18582(6) 0.5996(2) 0.54518(12) 0.0206(4) Uani d . . . 1 . .
H H16 0.1763 0.5386 0.5858 0.025 Uiso calc U . R 1 . .
C C17 0.21492(7) 0.5203(3) 0.50188(15) 0.0332(5) Uani d . . . 1 . .
H H17A 0.2024 0.4388 0.4781 0.05 Uiso calc U . R 1 . .
H H17B 0.2373 0.495 0.5403 0.05 Uiso calc U . R 1 . .
H H17C 0.2236 0.5763 0.4597 0.05 Uiso calc U . R 1 . .
C C18 0.20526(8) 0.7204(3) 0.58940(17) 0.0384(6) Uani d . . . 1 . .
H H18A 0.2154 0.7809 0.5509 0.058 Uiso calc U . R 1 . .
H H18B 0.2266 0.6893 0.6285 0.058 Uiso calc U . R 1 . .
H H18C 0.1863 0.7686 0.6171 0.058 Uiso calc U . R 1 . .
C C19 0.13276(5) 0.17219(19) 0.64873(10) 0.0137(3) Uani d . . . 1 . .
C C20 0.17257(6) 0.1639(2) 0.67795(11) 0.0166(4) Uani d . . . 1 . .
C C21 0.20107(6) 0.2757(2) 0.66497(12) 0.0201(4) Uani d . . . 1 . .
H H21 0.1914 0.3216 0.6135 0.024 Uiso calc U . R 1 . .
C C22 0.24212(6) 0.2241(2) 0.65786(14) 0.0279(5) Uani d . . . 1 . .
H H22A 0.254 0.1914 0.7101 0.042 Uiso calc U . R 1 . .
H H22B 0.2578 0.2974 0.64 0.042 Uiso calc U . R 1 . .
H H22C 0.2407 0.1503 0.619 0.042 Uiso calc U . R 1 . .
C C23 0.20268(7) 0.3805(3) 0.73125(15) 0.0331(5) Uani d . . . 1 . .
H H23A 0.1766 0.4164 0.734 0.05 Uiso calc U . R 1 . .
H H23B 0.22 0.4539 0.7199 0.05 Uiso calc U . R 1 . .
H H23C 0.2124 0.3386 0.7825 0.05 Uiso calc U . R 1 . .
C C24 0.18535(6) 0.0487(2) 0.72032(12) 0.0218(4) Uani d . . . 1 . .
H H24 0.212 0.0405 0.7406 0.026 Uiso calc U . R 1 . .
C C25 0.16003(6) -0.0541(2) 0.73359(12) 0.0231(4) Uani d . . . 1 . .
H H25 0.1692 -0.1302 0.7645 0.028 Uiso calc U . R 1 . .
C C26 0.12147(6) -0.0462(2) 0.70199(12) 0.0213(4) Uani d . . . 1 . .
H H26 0.1045 -0.1185 0.7101 0.026 Uiso calc U . R 1 . .
C C27 0.10706(6) 0.0662(2) 0.65830(11) 0.0169(4) Uani d . . . 1 . .
C C28 0.06494(6) 0.0659(2) 0.62132(12) 0.0206(4) Uani d . . . 1 . .
H H28 0.0604 0.1475 0.5866 0.025 Uiso calc U . R 1 . .
C C29 0.03708(7) 0.0718(3) 0.68523(14) 0.0314(5) Uani d . . . 1 . .
H H29A 0.0431 -0.0013 0.7238 0.047 Uiso calc U . R 1 . .
H H29B 0.0103 0.0621 0.6596 0.047 Uiso calc U . R 1 . .
H H29C 0.04 0.1585 0.7131 0.047 Uiso calc U . R 1 . .
C C30 0.05629(8) -0.0586(3) 0.56865(15) 0.0381(6) Uani d . . . 1 . .
H H30A 0.0758 -0.0667 0.5316 0.057 Uiso calc U . R 1 . .
H H30B 0.0305 -0.0499 0.5382 0.057 Uiso calc U . R 1 . .
H H30C 0.057 -0.1391 0.6025 0.057 Uiso calc U . R 1 . .
N N1 0.10881(4) 0.47936(16) 0.54339(9) 0.0131(3) Uani d . . . 1 . .
N N2 0.11773(4) 0.29845(16) 0.61569(9) 0.0133(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
In1 C3 . 2.178(2) ?
In1 C1 . 2.196(2) ?
In1 C2 . 2.200(2) ?
In1 C4 . 2.3419(18) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 N1 . 1.339(2) ?
C4 N2 . 1.340(2) ?
C5 N1 . 1.481(2) ?
C5 C6 . 1.528(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 N2 . 1.484(2) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.399(3) ?
C7 C15 . 1.407(3) ?
C7 N1 . 1.444(2) ?
C8 C12 . 1.395(3) ?
C8 C9 . 1.514(3) ?
C9 C10 . 1.521(3) ?
C9 C11 . 1.537(3) ?
C9 H9 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.383(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.381(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.395(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.520(3) ?
C16 C18 . 1.525(3) ?
C16 C17 . 1.536(3) ?
C16 H16 . 1.0 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C27 . 1.403(3) ?
C19 C20 . 1.413(3) ?
C19 N2 . 1.443(2) ?
C20 C24 . 1.392(3) ?
C20 C21 . 1.522(3) ?
C21 C23 . 1.522(3) ?
C21 C22 . 1.535(3) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.385(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.382(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.396(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.519(3) ?
C28 C30 . 1.530(3) ?
C28 C29 . 1.536(3) ?
C28 H28 . 1.0 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 In1 C1 . . 113.46(9) ?
C3 In1 C2 . . 119.14(10) ?
C1 In1 C2 . . 109.76(9) ?
C3 In1 C4 . . 104.79(7) ?
C1 In1 C4 . . 108.52(7) ?
C2 In1 C4 . . 99.63(7) ?
In1 C1 H1A . . 109.5 ?
In1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
In1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
In1 C2 H2A . . 109.5 ?
In1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
In1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
In1 C3 H3A . . 109.5 ?
In1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
In1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N1 C4 N2 . . 108.31(15) ?
N1 C4 In1 . . 124.33(12) ?
N2 C4 In1 . . 125.13(13) ?
N1 C5 C6 . . 101.71(15) ?
N1 C5 H5A . . 111.4 ?
C6 C5 H5A . . 111.4 ?
N1 C5 H5B . . 111.4 ?
C6 C5 H5B . . 111.4 ?
H5A C5 H5B . . 109.3 ?
N2 C6 C5 . . 102.25(13) ?
N2 C6 H6A . . 111.3 ?
C5 C6 H6A . . 111.3 ?
N2 C6 H6B . . 111.3 ?
C5 C6 H6B . . 111.3 ?
H6A C6 H6B . . 109.2 ?
C8 C7 C15 . . 121.85(17) ?
C8 C7 N1 . . 119.16(17) ?
C15 C7 N1 . . 118.92(16) ?
C12 C8 C7 . . 117.94(19) ?
C12 C8 C9 . . 119.65(18) ?
C7 C8 C9 . . 122.40(18) ?
C8 C9 C10 . . 111.32(19) ?
C8 C9 C11 . . 110.48(19) ?
C10 C9 C11 . . 111.0(2) ?
C8 C9 H9 . . 108.0 ?
C10 C9 H9 . . 108.0 ?
C11 C9 H9 . . 108.0 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C8 . . 121.3(2) ?
C13 C12 H12 . . 119.4 ?
C8 C12 H12 . . 119.4 ?
C14 C13 C12 . . 119.82(19) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C13 C14 C15 . . 121.4(2) ?
C13 C14 H14 . . 119.3 ?
C15 C14 H14 . . 119.3 ?
C14 C15 C7 . . 117.69(18) ?
C14 C15 C16 . . 119.53(18) ?
C7 C15 C16 . . 122.77(17) ?
C15 C16 C18 . . 111.71(18) ?
C15 C16 C17 . . 110.36(17) ?
C18 C16 C17 . . 110.9(2) ?
C15 C16 H16 . . 107.9 ?
C18 C16 H16 . . 107.9 ?
C17 C16 H16 . . 107.9 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C27 C19 C20 . . 121.77(18) ?
C27 C19 N2 . . 119.41(17) ?
C20 C19 N2 . . 118.51(17) ?
C24 C20 C19 . . 117.60(18) ?
C24 C20 C21 . . 120.09(18) ?
C19 C20 C21 . . 122.30(17) ?
C23 C21 C20 . . 111.05(17) ?
C23 C21 C22 . . 109.61(18) ?
C20 C21 C22 . . 113.27(18) ?
C23 C21 H21 . . 107.6 ?
C20 C21 H21 . . 107.6 ?
C22 C21 H21 . . 107.6 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C25 C24 C20 . . 121.35(19) ?
C25 C24 H24 . . 119.3 ?
C20 C24 H24 . . 119.3 ?
C26 C25 C24 . . 120.12(19) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 C27 . . 121.09(19) ?
C25 C26 H26 . . 119.5 ?
C27 C26 H26 . . 119.5 ?
C26 C27 C19 . . 117.95(18) ?
C26 C27 C28 . . 118.66(18) ?
C19 C27 C28 . . 123.36(17) ?
C27 C28 C30 . . 110.47(18) ?
C27 C28 C29 . . 111.87(16) ?
C30 C28 C29 . . 109.98(19) ?
C27 C28 H28 . . 108.1 ?
C30 C28 H28 . . 108.1 ?
C29 C28 H28 . . 108.1 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C4 N1 C7 . . 126.24(14) ?
C4 N1 C5 . . 113.07(15) ?
C7 N1 C5 . . 118.27(15) ?
C4 N2 C19 . . 128.44(15) ?
C4 N2 C6 . . 112.51(15) ?
C19 N2 C6 . . 118.83(14) ?

####################################################################### 
# 
# 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_I_IPrGa
_database_code_depnum_ccdc_archive 'CCDC 1477677'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H45 Ga N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         503.40

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6315(8)
_cell_length_b                   19.4897(10)
_cell_length_c                   19.2354(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.4316(16)
_cell_angle_gamma                90
_cell_volume                     5803.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5374
_cell_measurement_theta_min      2.7795
_cell_measurement_theta_max      21.1648
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160

_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            84170
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_full        27.75
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             13658
_reflns_number_gt                8786
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1875
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_number_reflns         13658
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+0.7682P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.091
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga1 0.49246(2) 0.73403(2) 0.26989(2) 0.01417(12) Uani d . . . 1 . .
Ga Ga2 0.00019(2) 0.77666(2) 0.28332(2) 0.01535(12) Uani d . . . 1 . .
C C1 0.5194(3) 0.78101(19) 0.3679(2) 0.0226(9) Uani d . . . 1 . .
H H1A 0.4655 0.7961 0.3729 0.034 Uiso calc U . R 1 . .
H H1B 0.5563 0.8209 0.3705 0.034 Uiso calc U . R 1 . .
H H1C 0.5495 0.7491 0.4084 0.034 Uiso calc U . R 1 . .
C C2 0.4242(2) 0.79392(19) 0.1832(2) 0.0215(8) Uani d . . . 1 . .
H H2A 0.3654 0.7996 0.1826 0.032 Uiso calc U . R 1 . .
H H2B 0.4218 0.7724 0.1364 0.032 Uiso calc U . R 1 . .
H H2C 0.452 0.8389 0.1882 0.032 Uiso calc U . R 1 . .
C C3 0.4391(2) 0.64268(19) 0.2747(2) 0.0223(9) Uani d . . . 1 . .
H H3A 0.4778 0.6165 0.3173 0.033 Uiso calc U . R 1 . .
H H3B 0.4298 0.6172 0.2284 0.033 Uiso calc U . R 1 . .
H H3C 0.3836 0.6497 0.2807 0.033 Uiso calc U . R 1 . .
C C4 0.6083(2) 0.72156(17) 0.25058(19) 0.0142(7) Uani d . . . 1 . .
C C5 0.7289(3) 0.7444(2) 0.2260(3) 0.0345(12) Uani d . . . 1 . .
H H5 0.7765 0.7687 0.222 0.041 Uiso calc U . R 1 . .
C C6 0.7088(3) 0.6789(2) 0.2086(3) 0.0378(12) Uani d . . . 1 . .
H H6 0.7392 0.6474 0.1895 0.045 Uiso calc U . R 1 . .
C C7 0.6705(2) 0.84073(18) 0.2774(2) 0.0161(8) Uani d . . . 1 . .
C C8 0.7084(2) 0.85318(19) 0.3546(2) 0.0170(8) Uani d . . . 1 . .
C C9 0.7424(3) 0.7961(2) 0.4109(2) 0.0277(9) Uani d . . . 1 . .
H H9 0.7039 0.7554 0.392 0.033 Uiso calc U . R 1 . .
C C10 0.7433(3) 0.8128(2) 0.4883(2) 0.0356(11) Uani d . . . 1 . .
H H10A 0.7906 0.8448 0.5132 0.053 Uiso calc U . R 1 . .
H H10B 0.7516 0.7706 0.5177 0.053 Uiso calc U . R 1 . .
H H10C 0.6882 0.834 0.484 0.053 Uiso calc U . R 1 . .
C C11 0.8334(3) 0.7753(3) 0.4161(3) 0.0486(14) Uani d . . . 1 . .
H H11A 0.8317 0.7609 0.3668 0.073 Uiso calc U . R 1 . .
H H11B 0.8541 0.7372 0.4515 0.073 Uiso calc U . R 1 . .
H H11C 0.8726 0.8145 0.4335 0.073 Uiso calc U . R 1 . .
C C12 0.7162(2) 0.92198(19) 0.3766(2) 0.0217(9) Uani d . . . 1 . .
H H12 0.7407 0.9329 0.4282 0.026 Uiso calc U . R 1 . .
C C13 0.6890(3) 0.97456(19) 0.3251(2) 0.0257(9) Uani d . . . 1 . .
H H13 0.696 1.0209 0.3416 0.031 Uiso calc U . R 1 . .
C C14 0.6517(2) 0.9603(2) 0.2498(2) 0.0237(9) Uani d . . . 1 . .
H H14 0.6324 0.9971 0.2153 0.028 Uiso calc U . R 1 . .
C C15 0.6417(2) 0.89304(19) 0.2233(2) 0.0195(8) Uani d . . . 1 . .
C C16 0.6038(3) 0.8787(2) 0.1402(2) 0.0311(10) Uani d . . . 1 . .
H H16 0.5813 0.8306 0.1334 0.037 Uiso calc U . R 1 . .
C C17 0.6736(3) 0.8834(3) 0.1052(3) 0.0511(15) Uani d . . . 1 . .
H H17A 0.6965 0.9303 0.1108 0.077 Uiso calc U . R 1 . .
H H17B 0.6481 0.8717 0.052 0.077 Uiso calc U . R 1 . .
H H17C 0.7205 0.8513 0.1306 0.077 Uiso calc U . R 1 . .
C C18 0.5283(3) 0.9264(3) 0.0978(3) 0.0509(15) Uani d . . . 1 . .
H H18A 0.4849 0.9248 0.1211 0.076 Uiso calc U . R 1 . .
H H18B 0.5022 0.9114 0.0457 0.076 Uiso calc U . R 1 . .
H H18C 0.5496 0.9735 0.0995 0.076 Uiso calc U . R 1 . .
C C19 0.5995(2) 0.59704(18) 0.2174(2) 0.0176(8) Uani d . . . 1 . .
C C20 0.5325(2) 0.57816(19) 0.1516(2) 0.0175(8) Uani d . . . 1 . .
C C21 0.4926(3) 0.6282(2) 0.0872(2) 0.0270(9) Uani d . . . 1 . .
H H21 0.5175 0.6749 0.1031 0.032 Uiso calc U . R 1 . .
C C22 0.5132(4) 0.6058(3) 0.0190(3) 0.0636(18) Uani d . . . 1 . .
H H22A 0.5758 0.607 0.0314 0.095 Uiso calc U . R 1 . .
H H22B 0.4849 0.6371 -0.0227 0.095 Uiso calc U . R 1 . .
H H22C 0.4919 0.5591 0.0047 0.095 Uiso calc U . R 1 . .
C C23 0.3940(3) 0.6319(2) 0.0640(3) 0.0379(12) Uani d . . . 1 . .
H H23A 0.3695 0.5857 0.0516 0.057 Uiso calc U . R 1 . .
H H23B 0.37 0.6617 0.0202 0.057 Uiso calc U . R 1 . .
H H23C 0.3796 0.6505 0.1053 0.057 Uiso calc U . R 1 . .
C C24 0.5034(2) 0.51080(18) 0.1467(2) 0.0197(8) Uani d . . . 1 . .
H H24 0.4584 0.4959 0.1025 0.024 Uiso calc U . R 1 . .
C C25 0.5386(3) 0.46498(19) 0.2049(2) 0.0231(9) Uani d . . . 1 . .
H H25 0.5177 0.4192 0.2003 0.028 Uiso calc U . R 1 . .
C C26 0.6041(3) 0.48566(19) 0.2697(2) 0.0216(9) Uani d . . . 1 . .
H H26 0.6279 0.4539 0.3094 0.026 Uiso calc U . R 1 . .
C C27 0.6357(2) 0.55251(19) 0.2774(2) 0.0190(8) Uani d . . . 1 . .
C C28 0.7069(3) 0.5750(2) 0.3494(2) 0.0283(10) Uani d . . . 1 . .
H H28 0.7231 0.6233 0.3426 0.034 Uiso calc U . R 1 . .
C C29 0.6784(3) 0.5737(4) 0.4150(3) 0.072(2) Uani d . . . 1 . .
H H29A 0.6311 0.6064 0.4067 0.108 Uiso calc U . R 1 . .
H H29B 0.727 0.5863 0.4604 0.108 Uiso calc U . R 1 . .
H H29C 0.6585 0.5274 0.4207 0.108 Uiso calc U . R 1 . .
C C30 0.7868(3) 0.5304(3) 0.3658(3) 0.0589(18) Uani d . . . 1 . .
H H30A 0.7756 0.4847 0.3816 0.088 Uiso calc U . R 1 . .
H H30B 0.8356 0.5514 0.4057 0.088 Uiso calc U . R 1 . .
H H30C 0.8006 0.5263 0.3206 0.088 Uiso calc U . R 1 . .
C C31 -0.0696(2) 0.72295(19) 0.1916(2) 0.0247(9) Uani d . . . 1 . .
H H31A -0.0335 0.6869 0.1826 0.037 Uiso calc U . R 1 . .
H H31B -0.0898 0.7538 0.1484 0.037 Uiso calc U . R 1 . .
H H31C -0.1194 0.7021 0.1992 0.037 Uiso calc U . R 1 . .
C C32 0.0303(3) 0.7231(2) 0.3787(2) 0.0267(9) Uani d . . . 1 . .
H H32A -0.0229 0.7088 0.3855 0.04 Uiso calc U . R 1 . .
H H32B 0.0645 0.7519 0.4208 0.04 Uiso calc U . R 1 . .
H H32C 0.0638 0.6824 0.3763 0.04 Uiso calc U . R 1 . .
C C33 -0.0573(3) 0.86616(19) 0.2890(3) 0.0282(10) Uani d . . . 1 . .
H H33A -0.0736 0.89 0.2409 0.042 Uiso calc U . R 1 . .
H H33B -0.0171 0.8949 0.3282 0.042 Uiso calc U . R 1 . .
H H33C -0.109 0.8573 0.3005 0.042 Uiso calc U . R 1 . .
C C34 0.1194(2) 0.79609(18) 0.27053(19) 0.0131(7) Uani d . . . 1 . .
C C35 0.2336(2) 0.85058(19) 0.2569(2) 0.0202(8) Uani d . . . 1 . .
H H35 0.2689 0.8862 0.25 0.024 Uiso calc U . R 1 . .
C C36 0.2531(2) 0.78346(18) 0.2667(2) 0.0189(8) Uani d . . . 1 . .
H H36 0.3051 0.7625 0.268 0.023 Uiso calc U . R 1 . .
C C37 0.1085(2) 0.92346(17) 0.2476(2) 0.0147(8) Uani d . . . 1 . .
C C38 0.0440(2) 0.93821(18) 0.1778(2) 0.0170(8) Uani d . . . 1 . .
C C39 0.0121(3) 0.8844(2) 0.1160(2) 0.0236(9) Uani d . . . 1 . .
H H39 0.0218 0.8382 0.1404 0.028 Uiso calc U . R 1 . .
C C40 0.0631(4) 0.8870(3) 0.0654(3) 0.0610(17) Uani d . . . 1 . .
H H40A 0.0545 0.9317 0.0402 0.092 Uiso calc U . R 1 . .
H H40B 0.0434 0.8505 0.028 0.092 Uiso calc U . R 1 . .
H H40C 0.1246 0.8806 0.0951 0.092 Uiso calc U . R 1 . .
C C41 -0.0846(3) 0.8912(2) 0.0708(3) 0.0425(13) Uani d . . . 1 . .
H H41A -0.0951 0.9332 0.0406 0.064 Uiso calc U . R 1 . .
H H41B -0.1162 0.8936 0.1049 0.064 Uiso calc U . R 1 . .
H H41C -0.1044 0.8514 0.0379 0.064 Uiso calc U . R 1 . .
C C42 0.0096(2) 1.00379(18) 0.1674(2) 0.0194(8) Uani d . . . 1 . .
H H42 -0.0336 1.0155 0.1207 0.023 Uiso calc U . R 1 . .
C C43 0.0367(2) 1.05265(19) 0.2235(2) 0.0206(8) Uani d . . . 1 . .
H H43 0.0129 1.0976 0.2148 0.025 Uiso calc U . R 1 . .
C C44 0.0980(2) 1.03604(19) 0.2918(2) 0.0202(8) Uani d . . . 1 . .
H H44 0.115 1.0696 0.3303 0.024 Uiso calc U . R 1 . .
C C45 0.1359(2) 0.97120(17) 0.3060(2) 0.0146(7) Uani d . . . 1 . .
C C46 0.2027(2) 0.95472(19) 0.3829(2) 0.0188(8) Uani d . . . 1 . .
H H46 0.224 0.9069 0.3818 0.023 Uiso calc U . R 1 . .
C C47 0.1610(3) 0.9582(2) 0.4422(2) 0.0325(10) Uani d . . . 1 . .
H H47A 0.14 1.0049 0.4442 0.049 Uiso calc U . R 1 . .
H H47B 0.2039 0.946 0.4911 0.049 Uiso calc U . R 1 . .
H H47C 0.1124 0.926 0.4291 0.049 Uiso calc U . R 1 . .
C C48 0.2795(3) 1.0036(2) 0.4014(2) 0.0330(11) Uani d . . . 1 . .
H H48A 0.3056 0.9994 0.3635 0.05 Uiso calc U . R 1 . .
H H48B 0.3225 0.992 0.4505 0.05 Uiso calc U . R 1 . .
H H48C 0.2598 1.0509 0.4022 0.05 Uiso calc U . R 1 . .
C C49 0.1783(2) 0.67624(17) 0.2790(2) 0.0142(7) Uani d . . . 1 . .
C C50 0.1448(2) 0.64005(19) 0.2116(2) 0.0173(8) Uani d . . . 1 . .
C C51 0.1163(2) 0.6748(2) 0.1357(2) 0.0244(9) Uani d . . . 1 . .
H H51 0.0966 0.7222 0.1414 0.029 Uiso calc U . R 1 . .
C C52 0.1920(3) 0.6811(2) 0.1101(2) 0.0350(11) Uani d . . . 1 . .
H H52A 0.2391 0.7058 0.1479 0.053 Uiso calc U . R 1 . .
H H52B 0.1739 0.7063 0.0628 0.053 Uiso calc U . R 1 . .
H H52C 0.2118 0.6352 0.1029 0.053 Uiso calc U . R 1 . .
C C53 0.0411(3) 0.6381(3) 0.0753(2) 0.0404(12) Uani d . . . 1 . .
H H53A 0.0607 0.5932 0.0646 0.061 Uiso calc U . R 1 . .
H H53B 0.0213 0.6659 0.0297 0.061 Uiso calc U . R 1 . .
H H53C -0.0065 0.6316 0.0932 0.061 Uiso calc U . R 1 . .
C C54 0.1438(2) 0.5686(2) 0.2163(2) 0.0239(9) Uani d . . . 1 . .
H H54 0.121 0.5421 0.172 0.029 Uiso calc U . R 1 . .
C C55 0.1754(2) 0.5364(2) 0.2844(2) 0.0258(9) Uani d . . . 1 . .
H H55 0.1736 0.4877 0.2863 0.031 Uiso calc U . R 1 . .
C C56 0.2097(2) 0.57269(19) 0.3498(2) 0.0215(9) Uani d . . . 1 . .
H H56 0.2318 0.5489 0.396 0.026 Uiso calc U . R 1 . .
C C57 0.2124(2) 0.64459(18) 0.3491(2) 0.0156(8) Uani d . . . 1 . .
C C58 0.2559(2) 0.6839(2) 0.4216(2) 0.0218(8) Uani d . . . 1 . .
H H58 0.2307 0.7312 0.4149 0.026 Uiso calc U . R 1 . .
C C59 0.3536(3) 0.6905(2) 0.4374(2) 0.0335(11) Uani d . . . 1 . .
H H59A 0.3789 0.6446 0.4405 0.05 Uiso calc U . R 1 . .
H H59B 0.3818 0.7146 0.4848 0.05 Uiso calc U . R 1 . .
H H59C 0.3622 0.7163 0.397 0.05 Uiso calc U . R 1 . .
C C60 0.2434(3) 0.6514(2) 0.4897(2) 0.0336(11) Uani d . . . 1 . .
H H60A 0.182 0.6413 0.4775 0.05 Uiso calc U . R 1 . .
H H60B 0.2633 0.6834 0.5319 0.05 Uiso calc U . R 1 . .
H H60C 0.2768 0.6088 0.5031 0.05 Uiso calc U . R 1 . .
N N1 0.6668(2) 0.77030(15) 0.25133(18) 0.0190(7) Uani d . . . 1 . .
N N2 0.63506(19) 0.66554(16) 0.22376(18) 0.0201(7) Uani d . . . 1 . .
N N3 0.15118(18) 0.85750(14) 0.25906(16) 0.0145(6) Uani d . . . 1 . .
N N4 0.18287(18) 0.75047(15) 0.27476(16) 0.0128(6) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 C1 . 1.994(4) ?
Ga1 C3 . 2.006(4) ?
Ga1 C2 . 2.013(4) ?
Ga1 C4 . 2.105(4) ?
Ga2 C32 . 2.009(4) ?
Ga2 C33 . 2.011(4) ?
Ga2 C31 . 2.014(4) ?
Ga2 C34 . 2.119(4) ?
C4 N2 . 1.351(4) ?
C4 N1 . 1.356(4) ?
C5 C6 . 1.332(5) ?
C5 N1 . 1.388(5) ?
C6 N2 . 1.386(5) ?
C7 C8 . 1.406(5) ?
C7 C15 . 1.409(5) ?
C7 N1 . 1.455(4) ?
C8 C12 . 1.398(5) ?
C8 C9 . 1.511(5) ?
C9 C10 . 1.521(6) ?
C9 C11 . 1.534(6) ?
C12 C13 . 1.381(6) ?
C13 C14 . 1.378(6) ?
C14 C15 . 1.394(5) ?
C15 C16 . 1.515(5) ?
C16 C18 . 1.537(6) ?
C16 C17 . 1.542(6) ?
C19 C27 . 1.393(5) ?
C19 C20 . 1.396(5) ?
C19 N2 . 1.447(4) ?
C20 C24 . 1.391(5) ?
C20 C21 . 1.526(5) ?
C21 C22 . 1.535(6) ?
C21 C23 . 1.536(6) ?
C24 C25 . 1.383(5) ?
C25 C26 . 1.383(5) ?
C26 C27 . 1.392(5) ?
C27 C28 . 1.522(5) ?
C28 C29 . 1.501(6) ?
C28 C30 . 1.521(6) ?
C34 N3 . 1.359(4) ?
C34 N4 . 1.360(4) ?
C35 C36 . 1.345(5) ?
C35 N3 . 1.392(4) ?
C36 N4 . 1.390(4) ?
C37 C45 . 1.400(5) ?
C37 C38 . 1.408(5) ?
C37 N3 . 1.446(4) ?
C38 C42 . 1.385(5) ?
C38 C39 . 1.528(5) ?
C39 C40 . 1.508(6) ?
C39 C41 . 1.529(6) ?
C42 C43 . 1.386(5) ?
C43 C44 . 1.376(5) ?
C44 C45 . 1.394(5) ?
C45 C46 . 1.525(5) ?
C46 C48 . 1.528(5) ?
C46 C47 . 1.540(5) ?
C49 C50 . 1.400(5) ?
C49 C57 . 1.401(5) ?
C49 N4 . 1.453(4) ?
C50 C54 . 1.395(5) ?
C50 C51 . 1.520(5) ?
C51 C52 . 1.515(5) ?
C51 C53 . 1.536(5) ?
C54 C55 . 1.373(6) ?
C55 C56 . 1.373(6) ?
C56 C57 . 1.402(5) ?
C57 C58 . 1.522(5) ?
C58 C60 . 1.536(5) ?
C58 C59 . 1.546(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ga1 C3 . . 108.32(16) ?
C1 Ga1 C2 . . 112.39(16) ?
C3 Ga1 C2 . . 115.31(16) ?
C1 Ga1 C4 . . 108.43(15) ?
C3 Ga1 C4 . . 110.76(14) ?
C2 Ga1 C4 . . 101.33(14) ?
C32 Ga2 C33 . . 111.48(17) ?
C32 Ga2 C31 . . 113.65(17) ?
C33 Ga2 C31 . . 111.41(17) ?
C32 Ga2 C34 . . 105.53(15) ?
C33 Ga2 C34 . . 109.54(15) ?
C31 Ga2 C34 . . 104.78(15) ?
N2 C4 N1 . . 103.6(3) ?
N2 C4 Ga1 . . 127.7(3) ?
N1 C4 Ga1 . . 128.1(3) ?
C6 C5 N1 . . 106.7(3) ?
C5 C6 N2 . . 106.6(3) ?
C8 C7 C15 . . 123.7(3) ?
C8 C7 N1 . . 118.2(3) ?
C15 C7 N1 . . 117.9(3) ?
C12 C8 C7 . . 116.2(3) ?
C12 C8 C9 . . 121.4(4) ?
C7 C8 C9 . . 122.4(3) ?
C8 C9 C10 . . 114.3(4) ?
C8 C9 C11 . . 110.1(3) ?
C10 C9 C11 . . 109.7(4) ?
C13 C12 C8 . . 121.6(4) ?
C14 C13 C12 . . 120.5(4) ?
C13 C14 C15 . . 121.4(4) ?
C14 C15 C7 . . 116.5(3) ?
C14 C15 C16 . . 120.5(4) ?
C7 C15 C16 . . 122.9(3) ?
C15 C16 C18 . . 113.1(4) ?
C15 C16 C17 . . 111.1(3) ?
C18 C16 C17 . . 109.4(4) ?
C27 C19 C20 . . 123.2(3) ?
C27 C19 N2 . . 117.7(3) ?
C20 C19 N2 . . 119.1(3) ?
C24 C20 C19 . . 117.0(3) ?
C24 C20 C21 . . 120.7(3) ?
C19 C20 C21 . . 122.3(3) ?
C20 C21 C22 . . 110.3(3) ?
C20 C21 C23 . . 111.5(3) ?
C22 C21 C23 . . 108.2(4) ?
C25 C24 C20 . . 121.3(4) ?
C26 C25 C24 . . 120.2(4) ?
C25 C26 C27 . . 120.8(4) ?
C26 C27 C19 . . 117.6(3) ?
C26 C27 C28 . . 120.3(4) ?
C19 C27 C28 . . 122.1(4) ?
C29 C28 C30 . . 109.6(4) ?
C29 C28 C27 . . 112.3(4) ?
C30 C28 C27 . . 110.7(3) ?
N3 C34 N4 . . 104.2(3) ?
N3 C34 Ga2 . . 127.8(2) ?
N4 C34 Ga2 . . 128.0(3) ?
C36 C35 N3 . . 106.3(3) ?
C35 C36 N4 . . 107.2(3) ?
C45 C37 C38 . . 122.7(3) ?
C45 C37 N3 . . 118.1(3) ?
C38 C37 N3 . . 119.2(3) ?
C42 C38 C37 . . 117.2(3) ?
C42 C38 C39 . . 120.9(3) ?
C37 C38 C39 . . 121.9(3) ?
C40 C39 C38 . . 111.2(3) ?
C40 C39 C41 . . 110.7(4) ?
C38 C39 C41 . . 112.1(3) ?
C38 C42 C43 . . 121.5(3) ?
C44 C43 C42 . . 119.9(3) ?
C43 C44 C45 . . 121.7(4) ?
C44 C45 C37 . . 117.0(3) ?
C44 C45 C46 . . 119.9(3) ?
C37 C45 C46 . . 123.1(3) ?
C45 C46 C48 . . 110.2(3) ?
C45 C46 C47 . . 110.1(3) ?
C48 C46 C47 . . 111.4(3) ?
C50 C49 C57 . . 123.6(3) ?
C50 C49 N4 . . 117.5(3) ?
C57 C49 N4 . . 118.8(3) ?
C54 C50 C49 . . 116.9(3) ?
C54 C50 C51 . . 119.9(3) ?
C49 C50 C51 . . 123.0(3) ?
C52 C51 C50 . . 110.1(3) ?
C52 C51 C53 . . 109.6(3) ?
C50 C51 C53 . . 113.6(4) ?
C55 C54 C50 . . 120.6(4) ?
C54 C55 C56 . . 121.6(4) ?
C55 C56 C57 . . 120.7(4) ?
C49 C57 C56 . . 116.5(3) ?
C49 C57 C58 . . 123.4(3) ?
C56 C57 C58 . . 120.0(3) ?
C57 C58 C60 . . 113.9(3) ?
C57 C58 C59 . . 109.6(3) ?
C60 C58 C59 . . 109.1(3) ?
C4 N1 C5 . . 111.4(3) ?
C4 N1 C7 . . 127.2(3) ?
C5 N1 C7 . . 121.3(3) ?
C4 N2 C6 . . 111.7(3) ?
C4 N2 C19 . . 126.7(3) ?
C6 N2 C19 . . 121.4(3) ?
C34 N3 C35 . . 111.4(3) ?
C34 N3 C37 . . 127.6(3) ?
C35 N3 C37 . . 121.0(3) ?
C34 N4 C36 . . 110.9(3) ?
C34 N4 C49 . . 126.8(3) ?
C36 N4 C49 . . 122.0(3) ?

####################################################################### 
# 
# 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_I_SIMesIn
_database_code_depnum_ccdc_archive 'CCDC 1477679'
_audit_update_record             
;
2016-05-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H35 In N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         466.36
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.7466(7)
_cell_length_b                   16.5100(6)
_cell_length_c                   16.1725(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4738.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6526
_cell_measurement_theta_min      2.6059
_cell_measurement_theta_max      26.7579
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936

_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            23919
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             9282
_reflns_number_gt                8056
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1125
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_number_reflns         9282
_refine_ls_number_parameters     505
_refine_ls_number_restraints     7
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+1.3275P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 3455 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.483(16)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In In1 0.67037(3) 0.03092(3) 0.22878(3) 0.01575(14) Uani d . . . 1 . .
In In2 0.42357(3) 0.47693(3) 0.38938(3) 0.01715(15) Uani d . . . 1 . .
C C1 0.7051(5) 0.0905(5) 0.3431(4) 0.0237(19) Uani d . . . 1 . .
H H1A 0.667 0.0811 0.3859 0.036 Uiso calc U . R 1 . .
H H1B 0.7103 0.1488 0.3334 0.036 Uiso calc U . R 1 . .
H H1C 0.7535 0.0683 0.3613 0.036 Uiso calc U . R 1 . .
C C2 0.5788(5) 0.0943(7) 0.1617(5) 0.034(2) Uani d . . . 1 . .
H H2A 0.5303 0.0817 0.1878 0.051 Uiso calc U . R 1 . .
H H2B 0.578 0.0763 0.104 0.051 Uiso calc U . R 1 . .
H H2C 0.5875 0.1528 0.1637 0.051 Uiso calc U . R 1 . .
C C3 0.6428(6) -0.0984(5) 0.2404(6) 0.032(2) Uani d . . . 1 . .
H H3A 0.6754 -0.1232 0.2822 0.048 Uiso calc U . R 1 . .
H H3B 0.6506 -0.1253 0.1871 0.048 Uiso calc U . R 1 . .
H H3C 0.59 -0.1043 0.2571 0.048 Uiso calc U . R 1 . .
C C4 0.7770(5) 0.0450(5) 0.1475(5) 0.0141(16) Uani d . . . 1 . .
C C5 0.8844(5) 0.0172(5) 0.0654(6) 0.0206(19) Uani d . . . 1 . .
H H5A 0.884 0.0062 0.0052 0.025 Uiso calc U . R 1 . .
H H5B 0.9298 -0.0078 0.0902 0.025 Uiso calc U . R 1 . .
C C6 0.8815(5) 0.1085(5) 0.0830(6) 0.026(2) Uani d . . . 1 . .
H H6A 0.9273 0.1271 0.1122 0.031 Uiso calc U . R 1 . .
H H6B 0.8753 0.1402 0.0314 0.031 Uiso calc U . R 1 . .
C C7 0.7986(5) -0.0981(4) 0.1081(5) 0.0149(17) Uani d . . . 1 . .
C C8 0.7646(5) -0.1338(5) 0.0398(5) 0.0195(18) Uani d . . . 1 . .
C C9 0.7400(6) -0.0865(6) -0.0351(5) 0.033(2) Uani d . . . 1 . .
H H9A 0.7124 -0.0381 -0.0175 0.049 Uiso calc U . R 1 . .
H H9B 0.7072 -0.1204 -0.0695 0.049 Uiso calc U . R 1 . .
H H9C 0.7844 -0.0704 -0.0672 0.049 Uiso calc U . R 1 . .
C C10 0.7520(5) -0.2168(5) 0.0427(5) 0.028(2) Uani d . . . 1 . .
H H10 0.7285 -0.2426 -0.003 0.034 Uiso calc U . R 1 . .
C C11 0.7731(6) -0.2630(5) 0.1107(6) 0.029(2) Uani d . . . 1 . .
C C12 0.7587(7) -0.3535(5) 0.1135(8) 0.048(3) Uani d . . . 1 . .
H H12A 0.8052 -0.3817 0.1289 0.072 Uiso calc U . R 1 . .
H H12B 0.7419 -0.3721 0.059 0.072 Uiso calc U . R 1 . .
H H12C 0.7195 -0.3651 0.1546 0.072 Uiso calc U . R 1 . .
C C13 0.8072(5) -0.2255(5) 0.1768(6) 0.027(2) Uani d . . . 1 . .
H H13 0.8211 -0.2567 0.2237 0.032 Uiso calc U . R 1 . .
C C14 0.8216(5) -0.1426(5) 0.1761(5) 0.0216(19) Uani d . . . 1 . .
C C15 0.8574(6) -0.1025(6) 0.2493(5) 0.032(2) Uani d . . . 1 . .
H H15A 0.8994 -0.0685 0.2307 0.048 Uiso calc U . R 1 . .
H H15B 0.8762 -0.1439 0.2874 0.048 Uiso calc U . R 1 . .
H H15C 0.82 -0.0688 0.2776 0.048 Uiso calc U . R 1 . .
C C16 0.7901(5) 0.1942(5) 0.1641(5) 0.0183(18) Uani d . . . 1 . .
C C17 0.8242(5) 0.2274(5) 0.2353(6) 0.0202(17) Uani d . . . 1 . .
C C18 0.8822(6) 0.1824(6) 0.2843(6) 0.031(2) Uani d . . . 1 . .
H H18A 0.9312 0.1866 0.2567 0.046 Uiso calc U . R 1 . .
H H18B 0.8677 0.1253 0.2885 0.046 Uiso calc U . R 1 . .
H H18C 0.8857 0.2059 0.3399 0.046 Uiso calc U . R 1 . .
C C19 0.8035(5) 0.3062(5) 0.2568(5) 0.0216(19) Uani d . . . 1 . .
H H19 0.8261 0.3306 0.3038 0.026 Uiso calc U . R 1 . .
C C20 0.7503(5) 0.3506(5) 0.2110(5) 0.022(2) Uani d . . . 1 . .
C C21 0.7291(6) 0.4360(5) 0.2359(6) 0.034(2) Uani d . . . 1 . .
H H21A 0.6759 0.4374 0.2522 0.052 Uiso calc U . R 1 . .
H H21B 0.7371 0.4726 0.189 0.052 Uiso calc U . R 1 . .
H H21C 0.7605 0.4532 0.2825 0.052 Uiso calc U . R 1 . .
C C22 0.7194(5) 0.3153(5) 0.1408(5) 0.0195(18) Uani d . . . 1 . .
H H22 0.6839 0.3453 0.1092 0.023 Uiso calc U . R 1 . .
C C23 0.7385(5) 0.2378(5) 0.1152(5) 0.0192(18) Uani d . . . 1 . .
C C24 0.7055(6) 0.2035(6) 0.0353(5) 0.028(2) Uani d . . . 1 . .
H H24A 0.6648 0.2387 0.0159 0.042 Uiso calc U . R 1 . .
H H24B 0.6856 0.149 0.0457 0.042 Uiso calc U . R 1 . .
H H24C 0.7451 0.2006 -0.0069 0.042 Uiso calc U . R 1 . .
C C25 0.3776(6) 0.3621(6) 0.3462(6) 0.033(2) Uani d . . . 1 . .
H H25A 0.3635 0.3287 0.3938 0.05 Uiso calc U . R 1 . .
H H25B 0.4156 0.3336 0.3132 0.05 Uiso calc U . R 1 . .
H H25C 0.3329 0.3723 0.3121 0.05 Uiso calc U . R 1 . .
C C26 0.4668(6) 0.5567(5) 0.2913(5) 0.028(2) Uani d . . . 1 . .
H H26A 0.5153 0.536 0.2715 0.041 Uiso calc U . R 1 . .
H H26B 0.4736 0.6115 0.3133 0.041 Uiso calc U . R 1 . .
H H26C 0.4308 0.5581 0.2454 0.041 Uiso calc U . R 1 . .
C C27 0.3466(5) 0.5436(6) 0.4700(6) 0.028(2) Uani d . . . 1 . .
H H27A 0.2988 0.5526 0.4411 0.043 Uiso calc U . R 1 . .
H H27B 0.3691 0.5959 0.4846 0.043 Uiso calc U . R 1 . .
H H27C 0.3375 0.5122 0.5204 0.043 Uiso calc U . R 1 . .
C C28 0.5254(5) 0.4455(5) 0.4723(5) 0.0151(16) Uani d . . . 1 . .
C C29 0.6190(5) 0.3749(5) 0.5480(6) 0.0233(19) Uani d . . . 1 . .
H H29A 0.6615 0.3488 0.5187 0.028 Uiso calc U . R 1 . .
H H29B 0.6117 0.3481 0.6023 0.028 Uiso calc U . R 1 . .
C C30 0.6318(5) 0.4661(4) 0.5580(6) 0.0214(19) Uani d . . . 1 . .
H H30A 0.6248 0.4834 0.6162 0.026 Uiso calc U . R 1 . .
H H30B 0.6828 0.482 0.5393 0.026 Uiso calc U . R 1 . .
C C31 0.5185(5) 0.2942(4) 0.4747(5) 0.0159(17) Uani d . . . 1 . .
C C32 0.5438(5) 0.2576(5) 0.4016(5) 0.0195(17) Uani d . . . 1 . .
C C33 0.5928(5) 0.3036(6) 0.3406(5) 0.028(2) Uani d . . . 1 . .
H H33A 0.5661 0.3523 0.322 0.042 Uiso calc U . R 1 . .
H H33B 0.6038 0.2689 0.2929 0.042 Uiso calc U . R 1 . .
H H33C 0.6401 0.3192 0.3675 0.042 Uiso calc U . R 1 . .
C C34 0.5217(4) 0.1778(4) 0.3860(6) 0.0203(16) Uani d . . . 1 . .
H H34 0.538 0.1522 0.3365 0.024 Uiso calc U . R 1 . .
C C35 0.4761(5) 0.1344(5) 0.4418(5) 0.0207(18) Uani d . . . 1 . .
C C36 0.4588(5) 0.0459(5) 0.4255(6) 0.027(2) Uani d . . . 1 . .
H H36A 0.4599 0.0159 0.4777 0.041 Uiso calc U . R 1 . .
H H36B 0.4965 0.0236 0.3876 0.041 Uiso calc U . R 1 . .
H H36C 0.4086 0.0412 0.4005 0.041 Uiso calc U . R 1 . .
C C37 0.4504(5) 0.1750(5) 0.5126(5) 0.0199(18) Uani d . . . 1 . .
H H37 0.4173 0.1476 0.5494 0.024 Uiso calc U . R 1 . .
C C38 0.4719(5) 0.2542(5) 0.5308(5) 0.0184(18) Uani d . . . 1 . .
C C39 0.4448(6) 0.2945(6) 0.6097(5) 0.032(2) Uani d . . . 1 . .
H H39A 0.4052 0.2614 0.635 0.048 Uiso calc U . R 1 . .
H H39B 0.4247 0.3483 0.5968 0.048 Uiso calc U . R 1 . .
H H39C 0.4871 0.2999 0.6483 0.048 Uiso calc U . R 1 . .
C C40 0.5651(5) 0.5873(5) 0.4937(5) 0.0162(17) Uani d . . . 1 . .
C C41 0.5227(5) 0.6307(5) 0.5505(5) 0.0169(17) Uani d . . . 1 . .
C C42 0.4878(5) 0.5910(5) 0.6252(5) 0.027(2) Uani d . . . 1 . .
H H42A 0.4587 0.5436 0.6077 0.041 Uiso calc U . R 1 . .
H H42B 0.4543 0.6296 0.6529 0.041 Uiso calc U . R 1 . .
H H42C 0.5276 0.574 0.6634 0.041 Uiso calc U . R 1 . .
C C43 0.5144(5) 0.7148(5) 0.5368(5) 0.0227(19) Uani d . . . 1 . .
H H43 0.4854 0.7461 0.5744 0.027 Uiso calc U . R 1 . .
C C44 0.5475(5) 0.7521(5) 0.4699(5) 0.022(2) Uani d . . . 1 . .
C C45 0.5352(6) 0.8420(5) 0.4554(6) 0.030(2) Uani d . . . 1 . .
H H45A 0.583 0.8674 0.4398 0.045 Uiso calc U . R 1 . .
H H45B 0.5163 0.867 0.5063 0.045 Uiso calc U . R 1 . .
H H45C 0.4984 0.8495 0.411 0.045 Uiso calc U . R 1 . .
C C46 0.5913(5) 0.7078(5) 0.4165(5) 0.022(2) Uani d . . . 1 . .
H H46 0.615 0.7343 0.3713 0.027 Uiso calc U . R 1 . .
C C47 0.6020(5) 0.6252(5) 0.4270(5) 0.0198(18) Uani d . . . 1 . .
C C48 0.6510(6) 0.5776(5) 0.3686(5) 0.030(2) Uani d . . . 1 . .
H H48A 0.6588 0.6088 0.3177 0.044 Uiso calc U . R 1 . .
H H48B 0.6264 0.5261 0.3552 0.044 Uiso calc U . R 1 . .
H H48C 0.6998 0.5669 0.3948 0.044 Uiso calc U . R 1 . .
N N1 0.8149(4) -0.0123(4) 0.1054(4) 0.0145(15) Uani d U . . 1 . .
N N2 0.8135(4) 0.1147(4) 0.1368(4) 0.0180(16) Uani d . . . 1 . .
N N3 0.5484(4) 0.3724(4) 0.4974(4) 0.0185(15) Uani d . . . 1 . .
N N4 0.5730(4) 0.5005(4) 0.5040(5) 0.0189(16) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
In1 C1 . 2.183(8) ?
In1 C3 . 2.199(9) ?
In1 C2 . 2.216(9) ?
In1 C4 . 2.316(8) ?
In2 C25 . 2.179(9) ?
In2 C27 . 2.186(9) ?
In2 C26 . 2.200(9) ?
In2 C28 . 2.310(8) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 N2 . 1.331(10) ?
C4 N1 . 1.345(10) ?
C5 N1 . 1.477(11) ?
C5 C6 . 1.535(11) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 N2 . 1.490(10) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C14 . 1.383(11) ?
C7 C8 . 1.391(11) ?
C7 N1 . 1.447(10) ?
C8 C10 . 1.388(12) ?
C8 C9 . 1.506(11) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.389(13) ?
C10 H10 . 0.95 ?
C11 C13 . 1.375(13) ?
C11 C12 . 1.517(12) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.392(12) ?
C13 H13 . 0.95 ?
C14 C15 . 1.498(12) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 C23 . 1.408(12) ?
C16 C17 . 1.412(12) ?
C16 N2 . 1.446(10) ?
C17 C19 . 1.396(11) ?
C17 C18 . 1.496(12) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.406(13) ?
C19 H19 . 0.95 ?
C20 C22 . 1.389(11) ?
C20 C21 . 1.515(11) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.387(11) ?
C22 H22 . 0.95 ?
C23 C24 . 1.527(11) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 N3 . 1.338(10) ?
C28 N4 . 1.340(11) ?
C29 N3 . 1.497(10) ?
C29 C30 . 1.533(11) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 N4 . 1.475(11) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C38 . 1.393(11) ?
C31 C32 . 1.402(11) ?
C31 N3 . 1.442(10) ?
C32 C34 . 1.397(11) ?
C32 C33 . 1.519(11) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C35 . 1.408(12) ?
C34 H34 . 0.95 ?
C35 C37 . 1.403(12) ?
C35 C36 . 1.516(11) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.394(11) ?
C37 H37 . 0.95 ?
C38 C39 . 1.518(11) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 C41 . 1.387(11) ?
C40 C47 . 1.409(12) ?
C40 N4 . 1.450(10) ?
C41 C43 . 1.414(11) ?
C41 C42 . 1.506(11) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.377(12) ?
C43 H43 . 0.95 ?
C44 C46 . 1.373(12) ?
C44 C45 . 1.518(11) ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 C47 . 1.387(12) ?
C46 H46 . 0.95 ?
C47 C48 . 1.505(11) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 In1 C3 . . 115.3(3) ?
C1 In1 C2 . . 114.1(3) ?
C3 In1 C2 . . 109.7(4) ?
C1 In1 C4 . . 101.8(3) ?
C3 In1 C4 . . 109.2(3) ?
C2 In1 C4 . . 105.9(3) ?
C25 In2 C27 . . 113.3(4) ?
C25 In2 C26 . . 114.8(4) ?
C27 In2 C26 . . 110.3(4) ?
C25 In2 C28 . . 106.5(3) ?
C27 In2 C28 . . 104.8(3) ?
C26 In2 C28 . . 106.3(3) ?
In1 C1 H1A . . 109.5 ?
In1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
In1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
In1 C2 H2A . . 109.5 ?
In1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
In1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
In1 C3 H3A . . 109.5 ?
In1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
In1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N2 C4 N1 . . 107.4(7) ?
N2 C4 In1 . . 123.9(5) ?
N1 C4 In1 . . 128.6(6) ?
N1 C5 C6 . . 102.3(6) ?
N1 C5 H5A . . 111.3 ?
C6 C5 H5A . . 111.3 ?
N1 C5 H5B . . 111.3 ?
C6 C5 H5B . . 111.3 ?
H5A C5 H5B . . 109.2 ?
N2 C6 C5 . . 101.7(6) ?
N2 C6 H6A . . 111.4 ?
C5 C6 H6A . . 111.4 ?
N2 C6 H6B . . 111.4 ?
C5 C6 H6B . . 111.4 ?
H6A C6 H6B . . 109.3 ?
C14 C7 C8 . . 122.3(7) ?
C14 C7 N1 . . 119.1(7) ?
C8 C7 N1 . . 118.5(7) ?
C10 C8 C7 . . 117.4(8) ?
C10 C8 C9 . . 119.5(8) ?
C7 C8 C9 . . 123.0(7) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 C11 . . 121.7(8) ?
C8 C10 H10 . . 119.2 ?
C11 C10 H10 . . 119.2 ?
C13 C11 C10 . . 119.1(8) ?
C13 C11 C12 . . 119.6(9) ?
C10 C11 C12 . . 121.3(10) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 C14 . . 121.1(8) ?
C11 C13 H13 . . 119.5 ?
C14 C13 H13 . . 119.5 ?
C7 C14 C13 . . 118.3(8) ?
C7 C14 C15 . . 121.2(8) ?
C13 C14 C15 . . 120.4(8) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C23 C16 C17 . . 122.6(7) ?
C23 C16 N2 . . 118.7(7) ?
C17 C16 N2 . . 118.6(8) ?
C19 C17 C16 . . 116.8(8) ?
C19 C17 C18 . . 120.8(8) ?
C16 C17 C18 . . 122.4(7) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 C20 . . 122.1(8) ?
C17 C19 H19 . . 118.9 ?
C20 C19 H19 . . 118.9 ?
C22 C20 C19 . . 118.5(7) ?
C22 C20 C21 . . 120.6(8) ?
C19 C20 C21 . . 120.8(8) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C20 . . 122.3(8) ?
C23 C22 H22 . . 118.9 ?
C20 C22 H22 . . 118.9 ?
C22 C23 C16 . . 117.6(7) ?
C22 C23 C24 . . 120.1(8) ?
C16 C23 C24 . . 122.3(7) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
In2 C25 H25A . . 109.5 ?
In2 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
In2 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
In2 C26 H26A . . 109.5 ?
In2 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
In2 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
In2 C27 H27A . . 109.5 ?
In2 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
In2 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N3 C28 N4 . . 107.6(7) ?
N3 C28 In2 . . 128.1(6) ?
N4 C28 In2 . . 124.2(6) ?
N3 C29 C30 . . 102.0(6) ?
N3 C29 H29A . . 111.4 ?
C30 C29 H29A . . 111.4 ?
N3 C29 H29B . . 111.4 ?
C30 C29 H29B . . 111.4 ?
H29A C29 H29B . . 109.2 ?
N4 C30 C29 . . 102.1(7) ?
N4 C30 H30A . . 111.3 ?
C29 C30 H30A . . 111.3 ?
N4 C30 H30B . . 111.3 ?
C29 C30 H30B . . 111.3 ?
H30A C30 H30B . . 109.2 ?
C38 C31 C32 . . 122.2(7) ?
C38 C31 N3 . . 118.5(7) ?
C32 C31 N3 . . 118.9(7) ?
C34 C32 C31 . . 118.0(8) ?
C34 C32 C33 . . 121.0(8) ?
C31 C32 C33 . . 121.0(7) ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 C35 . . 121.7(8) ?
C32 C34 H34 . . 119.2 ?
C35 C34 H34 . . 119.2 ?
C37 C35 C34 . . 117.8(8) ?
C37 C35 C36 . . 122.4(8) ?
C34 C35 C36 . . 119.7(8) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C35 . . 122.1(8) ?
C38 C37 H37 . . 119.0 ?
C35 C37 H37 . . 119.0 ?
C31 C38 C37 . . 118.0(7) ?
C31 C38 C39 . . 121.8(8) ?
C37 C38 C39 . . 120.1(8) ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C41 C40 C47 . . 122.0(7) ?
C41 C40 N4 . . 119.1(7) ?
C47 C40 N4 . . 118.8(7) ?
C40 C41 C43 . . 117.3(7) ?
C40 C41 C42 . . 122.0(7) ?
C43 C41 C42 . . 120.7(7) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 C41 . . 121.2(8) ?
C44 C43 H43 . . 119.4 ?
C41 C43 H43 . . 119.4 ?
C46 C44 C43 . . 119.8(8) ?
C46 C44 C45 . . 120.4(8) ?
C43 C44 C45 . . 119.8(8) ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 C47 . . 121.6(8) ?
C44 C46 H46 . . 119.2 ?
C47 C46 H46 . . 119.2 ?
C46 C47 C40 . . 117.8(8) ?
C46 C47 C48 . . 121.0(8) ?
C40 C47 C48 . . 121.2(7) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C4 N1 C7 . . 125.0(7) ?
C4 N1 C5 . . 114.0(6) ?
C7 N1 C5 . . 120.3(6) ?
C4 N2 C16 . . 127.2(7) ?
C4 N2 C6 . . 114.3(6) ?
C16 N2 C6 . . 118.2(6) ?
C28 N3 C31 . . 128.2(7) ?
C28 N3 C29 . . 113.4(6) ?
C31 N3 C29 . . 118.1(6) ?
C28 N4 C40 . . 124.4(7) ?
C28 N4 C30 . . 114.3(7) ?
C40 N4 C30 . . 121.1(7) ?

# start Validation Reply Form
_vrf_PLAT987_I                   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Racemic Twinning
;
