# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_p1_a
_database_code_depnum_ccdc_archive 'CCDC 1852178'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[GaH3(IPrstar)]'
_chemical_name_systematic        
(1,3-bis(2,6-bis(diphenylmethyl)-4-methylphenyl)imidazol-2-ylidene)-trihydrido-gallium
_chemical_formula_moiety         'C69 H59 Ga N2, C7 H8'
_chemical_formula_sum            'C76 H67 Ga N2'
_chemical_formula_weight         1078.03
_chemical_melting_point          '499 (dec.)'
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'
Ga Ga 0.2307 1.6083 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   11.1383(16)
_cell_length_b                   13.614(2)
_cell_length_c                   21.511(3)
_cell_angle_alpha                71.868(7)
_cell_angle_beta                 80.282(8)
_cell_angle_gamma                70.514(8)
_cell_volume                     2914.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.438
_cell_measurement_theta_min      2.250
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1255 before and 0.0738 after correction. The Ratio of minimum to maximum transmission is 0.8068. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane/Toluene'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_unetI/netI     0.1758
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35198
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.831
_diffrn_reflns_theta_min         2.685
_diffrn_ambient_temperature      149.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5708
_reflns_number_total             11090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         11090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C24(H24), C44(H44), C57(H57)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H0AA), C3(H1AA), C6(H6), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C71(H71), C72(H72), C73(H73), C74(H74), C75(H75)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C43(H43A,H43B,H43C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.52398(4) 0.61298(4) 0.79386(3) 0.03182(18) Uani 1 1 d . . . . .
H1 H 0.449(3) 0.639(3) 0.7320(18) 0.041(12) Uiso 1 1 d . . . . .
H2 H 0.607(4) 0.487(4) 0.816(2) 0.056(14) Uiso 1 1 d . . . . .
H3 H 0.439(3) 0.656(3) 0.8473(17) 0.031(11) Uiso 1 1 d . . . . .
N1 N 0.6427(3) 0.7991(3) 0.76880(15) 0.0188(8) Uani 1 1 d . . . . .
N2 N 0.7789(3) 0.6634(3) 0.74093(15) 0.0193(8) Uani 1 1 d . . . . .
C1 C 0.6576(3) 0.6972(3) 0.76703(19) 0.0196(10) Uani 1 1 d . . . . .
C2 C 0.7534(3) 0.8288(4) 0.74409(18) 0.0232(10) Uani 1 1 d . . . . .
H0AA H 0.7662 0.8961 0.7400 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8380(4) 0.7431(3) 0.72728(19) 0.0231(10) Uani 1 1 d . . . . .
H1AA H 0.9231 0.7381 0.7093 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5309(3) 0.8666(3) 0.79805(19) 0.0186(9) Uani 1 1 d . . . . .
C5 C 0.5389(3) 0.8770(3) 0.85949(19) 0.0204(10) Uani 1 1 d . . . . .
C6 C 0.4282(3) 0.9377(3) 0.8882(2) 0.0235(10) Uani 1 1 d . . . . .
H6 H 0.4294 0.9430 0.9311 0.028 Uiso 1 1 calc R . . . .
C7 C 0.3173(3) 0.9901(3) 0.8559(2) 0.0217(10) Uani 1 1 d . . . . .
C8 C 0.3160(3) 0.9775(3) 0.79442(19) 0.0226(10) Uani 1 1 d . . . . .
H8 H 0.2399 1.0131 0.7721 0.027 Uiso 1 1 calc R . . . .
C9 C 0.4205(3) 0.9154(3) 0.76398(19) 0.0213(10) Uani 1 1 d . . . . .
C10 C 0.2040(3) 1.0616(4) 0.8859(2) 0.0323(12) Uani 1 1 d . . . . .
H10A H 0.2151 1.1332 0.8769 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.1965 1.0293 0.9334 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.1264 1.0688 0.8670 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.6618(3) 0.8293(3) 0.89497(19) 0.0220(10) Uani 1 1 d . . . . .
H11 H 0.7221 0.7762 0.8722 0.026 Uiso 1 1 calc R . . . .
C12 C 0.6390(3) 0.7660(4) 0.9655(2) 0.0240(10) Uani 1 1 d . . . . .
C13 C 0.6074(4) 0.6716(4) 0.9760(2) 0.0349(12) Uani 1 1 d . . . . .
H13 H 0.5988 0.6499 0.9395 0.042 Uiso 1 1 calc R . . . .
C14 C 0.5883(4) 0.6084(4) 1.0390(3) 0.0444(14) Uani 1 1 d . . . . .
H14 H 0.5680 0.5432 1.0455 0.053 Uiso 1 1 calc R . . . .
C15 C 0.5986(4) 0.6403(5) 1.0923(3) 0.0475(15) Uani 1 1 d . . . . .
H15 H 0.5837 0.5979 1.1355 0.057 Uiso 1 1 calc R . . . .
C16 C 0.6303(4) 0.7331(5) 1.0829(2) 0.0501(15) Uani 1 1 d . . . . .
H16 H 0.6375 0.7554 1.1195 0.060 Uiso 1 1 calc R . . . .
C17 C 0.6518(4) 0.7942(4) 1.0197(2) 0.0375(12) Uani 1 1 d . . . . .
H17 H 0.6760 0.8574 1.0135 0.045 Uiso 1 1 calc R . . . .
C18 C 0.7247(3) 0.9171(4) 0.8877(2) 0.0259(11) Uani 1 1 d . . . . .
C19 C 0.6629(4) 1.0123(4) 0.9050(2) 0.0373(12) Uani 1 1 d . . . . .
H19 H 0.5753 1.0268 0.9202 0.045 Uiso 1 1 calc R . . . .
C20 C 0.7247(5) 1.0867(4) 0.9007(3) 0.0496(15) Uani 1 1 d . . . . .
H20 H 0.6803 1.1502 0.9144 0.060 Uiso 1 1 calc R . . . .
C21 C 0.8515(4) 1.0696(4) 0.8766(2) 0.0473(14) Uani 1 1 d . . . . .
H21 H 0.8943 1.1210 0.8732 0.057 Uiso 1 1 calc R . . . .
C22 C 0.9133(4) 0.9778(4) 0.8578(2) 0.0389(13) Uani 1 1 d . . . . .
H22 H 0.9996 0.9659 0.8404 0.047 Uiso 1 1 calc R . . . .
C23 C 0.8524(4) 0.9004(4) 0.8634(2) 0.0303(11) Uani 1 1 d . . . . .
H23 H 0.8980 0.8362 0.8508 0.036 Uiso 1 1 calc R . . . .
C24 C 0.4159(3) 0.8991(3) 0.69761(19) 0.0217(10) Uani 1 1 d . . . . .
H24 H 0.4493 0.8192 0.7032 0.026 Uiso 1 1 calc R . . . .
C25 C 0.2790(4) 0.9350(4) 0.6771(2) 0.0264(11) Uani 1 1 d . . . . .
C26 C 0.2002(4) 0.8705(4) 0.7106(2) 0.0396(13) Uani 1 1 d . . . . .
H26 H 0.2325 0.8069 0.7447 0.048 Uiso 1 1 calc R . . . .
C27 C 0.0765(4) 0.8987(5) 0.6944(3) 0.0520(15) Uani 1 1 d . . . . .
H27 H 0.0229 0.8557 0.7181 0.062 Uiso 1 1 calc R . . . .
C28 C 0.0301(4) 0.9896(5) 0.6437(3) 0.0528(16) Uani 1 1 d . . . . .
H28 H -0.0548 1.0083 0.6320 0.063 Uiso 1 1 calc R . . . .
C29 C 0.1063(4) 1.0522(4) 0.6106(2) 0.0442(14) Uani 1 1 d . . . . .
H29 H 0.0746 1.1139 0.5754 0.053 Uiso 1 1 calc R . . . .
C30 C 0.2306(4) 1.0265(4) 0.6280(2) 0.0331(12) Uani 1 1 d . . . . .
H30 H 0.2817 1.0724 0.6058 0.040 Uiso 1 1 calc R . . . .
C31 C 0.5044(3) 0.9491(4) 0.6448(2) 0.0257(11) Uani 1 1 d . . . . .
C32 C 0.5332(4) 1.0400(4) 0.6450(2) 0.0375(12) Uani 1 1 d . . . . .
H32 H 0.4976 1.0736 0.6794 0.045 Uiso 1 1 calc R . . . .
C33 C 0.6145(4) 1.0831(4) 0.5950(2) 0.0500(15) Uani 1 1 d . . . . .
H33 H 0.6343 1.1455 0.5955 0.060 Uiso 1 1 calc R . . . .
C34 C 0.6657(4) 1.0346(5) 0.5451(3) 0.0486(15) Uani 1 1 d . . . . .
H34 H 0.7212 1.0634 0.5111 0.058 Uiso 1 1 calc R . . . .
C35 C 0.6365(4) 0.9448(5) 0.5446(2) 0.0475(15) Uani 1 1 d . . . . .
H35 H 0.6720 0.9116 0.5100 0.057 Uiso 1 1 calc R . . . .
C36 C 0.5557(4) 0.9020(4) 0.5938(2) 0.0375(13) Uani 1 1 d . . . . .
H36 H 0.5353 0.8402 0.5927 0.045 Uiso 1 1 calc R . . . .
C37 C 0.8354(3) 0.5578(3) 0.72934(19) 0.0197(10) Uani 1 1 d . . . . .
C38 C 0.8731(3) 0.4671(4) 0.7832(2) 0.0237(10) Uani 1 1 d . . . . .
C39 C 0.9186(4) 0.3657(4) 0.7712(2) 0.0293(11) Uani 1 1 d . . . . .
H39 H 0.9449 0.3031 0.8069 0.035 Uiso 1 1 calc R . . . .
C40 C 0.9268(4) 0.3531(4) 0.7084(2) 0.0329(11) Uani 1 1 d . . . . .
C41 C 0.8929(4) 0.4455(4) 0.6570(2) 0.0314(11) Uani 1 1 d . . . . .
H41 H 0.9004 0.4377 0.6140 0.038 Uiso 1 1 calc R . . . .
C42 C 0.8485(3) 0.5487(4) 0.6651(2) 0.0239(10) Uani 1 1 d . . . . .
C43 C 0.9764(5) 0.2419(4) 0.6975(3) 0.0565(15) Uani 1 1 d . . . . .
H43A H 1.0699 0.2199 0.6926 0.085 Uiso 1 1 calc GR . . . .
H43B H 0.9433 0.2435 0.6577 0.085 Uiso 1 1 calc GR . . . .
H43C H 0.9482 0.1900 0.7352 0.085 Uiso 1 1 calc GR . . . .
C44 C 0.8660(4) 0.4810(3) 0.85127(19) 0.0239(10) Uani 1 1 d . . . . .
H44 H 0.7806 0.5337 0.8575 0.029 Uiso 1 1 calc R . . . .
C45 C 0.9653(4) 0.5321(3) 0.8572(2) 0.0235(10) Uani 1 1 d . . . . .
C46 C 1.0699(4) 0.5383(4) 0.8119(2) 0.0322(12) Uani 1 1 d . . . . .
H46 H 1.0816 0.5102 0.7753 0.039 Uiso 1 1 calc R . . . .
C47 C 1.1575(4) 0.5856(4) 0.8202(2) 0.0374(13) Uani 1 1 d . . . . .
H47 H 1.2272 0.5908 0.7884 0.045 Uiso 1 1 calc R . . . .
C48 C 1.1449(4) 0.6247(4) 0.8730(2) 0.0400(13) Uani 1 1 d . . . . .
H48 H 1.2050 0.6571 0.8778 0.048 Uiso 1 1 calc R . . . .
C49 C 1.0437(5) 0.6164(4) 0.9194(2) 0.0422(13) Uani 1 1 d . . . . .
H49 H 1.0348 0.6419 0.9568 0.051 Uiso 1 1 calc R . . . .
C50 C 0.9550(4) 0.5707(4) 0.9112(2) 0.0314(11) Uani 1 1 d . . . . .
H50 H 0.8856 0.5658 0.9432 0.038 Uiso 1 1 calc R . . . .
C51 C 0.8717(4) 0.3782(3) 0.9067(2) 0.0252(10) Uani 1 1 d . . . . .
C52 C 0.7587(4) 0.3606(4) 0.9395(2) 0.0372(13) Uani 1 1 d . . . . .
H52 H 0.6793 0.4116 0.9258 0.045 Uiso 1 1 calc R . . . .
C53 C 0.7601(5) 0.2701(4) 0.9918(2) 0.0472(15) Uani 1 1 d . . . . .
H53 H 0.6822 0.2596 1.0140 0.057 Uiso 1 1 calc R . . . .
C54 C 0.8741(4) 0.1958(4) 1.0115(2) 0.0415(13) Uani 1 1 d . . . . .
H54 H 0.8754 0.1334 1.0473 0.050 Uiso 1 1 calc R . . . .
C55 C 0.9873(4) 0.2116(4) 0.9793(2) 0.0348(12) Uani 1 1 d . . . . .
H55 H 1.0664 0.1597 0.9926 0.042 Uiso 1 1 calc R . . . .
C56 C 0.9854(4) 0.3034(4) 0.9273(2) 0.0306(11) Uani 1 1 d . . . . .
H56 H 1.0636 0.3146 0.9059 0.037 Uiso 1 1 calc R . . . .
C57 C 0.8211(4) 0.6492(4) 0.60594(19) 0.0262(11) Uani 1 1 d . . . . .
H57 H 0.7699 0.7121 0.6233 0.031 Uiso 1 1 calc R . . . .
C58 C 0.9461(4) 0.6719(4) 0.5736(2) 0.0284(11) Uani 1 1 d . . . . .
C59 C 0.9618(4) 0.7713(4) 0.5694(2) 0.0330(12) Uani 1 1 d . . . . .
H59 H 0.8953 0.8235 0.5861 0.040 Uiso 1 1 calc R . . . .
C60 C 1.0751(4) 0.7941(4) 0.5406(2) 0.0465(14) Uani 1 1 d . . . . .
H60 H 1.0866 0.8610 0.5390 0.056 Uiso 1 1 calc R . . . .
C61 C 1.1698(4) 0.7199(5) 0.5147(3) 0.0513(15) Uani 1 1 d . . . . .
H61 H 1.2462 0.7361 0.4944 0.062 Uiso 1 1 calc R . . . .
C62 C 1.1544(5) 0.6217(5) 0.5180(3) 0.0617(18) Uani 1 1 d . . . . .
H62 H 1.2198 0.5704 0.5000 0.074 Uiso 1 1 calc R . . . .
C63 C 1.0429(4) 0.5989(4) 0.5477(2) 0.0440(14) Uani 1 1 d . . . . .
H63 H 1.0330 0.5310 0.5502 0.053 Uiso 1 1 calc R . . . .
C64 C 0.7396(4) 0.6413(4) 0.5581(2) 0.0289(11) Uani 1 1 d . . . . .
C65 C 0.6345(4) 0.6046(4) 0.5826(2) 0.0441(14) Uani 1 1 d . . . . .
H65 H 0.6175 0.5802 0.6287 0.053 Uiso 1 1 calc R . . . .
C66 C 0.5528(4) 0.6032(5) 0.5400(3) 0.0543(16) Uani 1 1 d . . . . .
H66 H 0.4819 0.5766 0.5575 0.065 Uiso 1 1 calc R . . . .
C67 C 0.5745(6) 0.6392(5) 0.4746(3) 0.0602(17) Uani 1 1 d . . . . .
H67 H 0.5191 0.6382 0.4459 0.072 Uiso 1 1 calc R . . . .
C68 C 0.6768(6) 0.6774(5) 0.4497(3) 0.0566(16) Uani 1 1 d . . . . .
H68 H 0.6912 0.7038 0.4036 0.068 Uiso 1 1 calc R . . . .
C69 C 0.7604(4) 0.6781(4) 0.4910(2) 0.0412(13) Uani 1 1 d . . . . .
H69 H 0.8317 0.7039 0.4729 0.049 Uiso 1 1 calc R . . . .
C70 C 0.4982(8) 0.6966(9) 0.2699(3) 0.091(3) Uani 1 1 d . . . . .
C71 C 0.5722(9) 0.7650(6) 0.2515(3) 0.078(2) Uani 1 1 d . . . . .
H71 H 0.5361 0.8392 0.2293 0.093 Uiso 1 1 calc R . . . .
C72 C 0.6946(9) 0.7281(7) 0.2646(3) 0.088(3) Uani 1 1 d . . . . .
H72 H 0.7446 0.7765 0.2525 0.106 Uiso 1 1 calc R . . . .
C73 C 0.7489(8) 0.6218(8) 0.2951(4) 0.092(3) Uani 1 1 d . . . . .
H73 H 0.8363 0.5971 0.3039 0.110 Uiso 1 1 calc R . . . .
C74 C 0.6808(8) 0.5514(6) 0.3129(3) 0.082(2) Uani 1 1 d . . . . .
H74 H 0.7201 0.4774 0.3341 0.098 Uiso 1 1 calc R . . . .
C75 C 0.5542(9) 0.5862(7) 0.3005(3) 0.083(2) Uani 1 1 d . . . . .
H75 H 0.5055 0.5368 0.3123 0.100 Uiso 1 1 calc R . . . .
C76 C 0.3669(9) 0.7364(11) 0.2580(5) 0.196(6) Uani 1 1 d . . . . .
H76A H 0.3386 0.8156 0.2479 0.294 Uiso 1 1 calc GR . . . .
H76B H 0.3172 0.7064 0.2971 0.294 Uiso 1 1 calc GR . . . .
H76C H 0.3542 0.7148 0.2208 0.294 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 H1 1.58(4) . ?
Ga1 H2 1.61(4) . ?
Ga1 H3 1.50(3) . ?
Ga1 C1 2.073(4) . ?
N1 C1 1.353(5) . ?
N1 C2 1.394(4) . ?
N1 C4 1.457(5) . ?
N2 C1 1.357(4) . ?
N2 C3 1.382(5) . ?
N2 C37 1.446(5) . ?
C2 H0AA 0.9500 . ?
C2 C3 1.339(6) . ?
C3 H1AA 0.9500 . ?
C4 C5 1.393(5) . ?
C4 C9 1.395(5) . ?
C5 C6 1.402(5) . ?
C5 C11 1.526(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(5) . ?
C7 C8 1.389(5) . ?
C7 C10 1.501(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 C24 1.523(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.521(5) . ?
C11 C18 1.533(6) . ?
C12 C13 1.386(6) . ?
C12 C17 1.377(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(6) . ?
C18 C23 1.398(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.359(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(6) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.535(5) . ?
C24 C31 1.521(5) . ?
C25 C26 1.403(6) . ?
C25 C30 1.373(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.362(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(6) . ?
C31 C36 1.386(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(5) . ?
C37 C42 1.405(5) . ?
C38 C39 1.393(6) . ?
C38 C44 1.519(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(6) . ?
C40 C41 1.381(6) . ?
C40 C43 1.507(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(6) . ?
C42 C57 1.534(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.530(5) . ?
C44 C51 1.520(5) . ?
C45 C46 1.395(5) . ?
C45 C50 1.390(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.366(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(5) . ?
C51 C56 1.373(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.368(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(6) . ?
C56 H56 0.9500 . ?
C57 H57 1.0000 . ?
C57 C58 1.532(5) . ?
C57 C64 1.531(6) . ?
C58 C59 1.395(6) . ?
C58 C63 1.375(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.374(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(6) . ?
C64 C69 1.380(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.403(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.347(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.368(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.371(9) . ?
C70 C75 1.405(10) . ?
C70 C76 1.418(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.332(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.359(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.342(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.373(9) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Ga1 H2 111(2) . . ?
H1 Ga1 H3 111.8(19) . . ?
H2 Ga1 H3 115(2) . . ?
C1 Ga1 H1 108.1(13) . . ?
C1 Ga1 H2 105.0(14) . . ?
C1 Ga1 H3 104.6(14) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 125.2(3) . . ?
C2 N1 C4 123.4(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C37 123.3(3) . . ?
C3 N2 C37 125.9(3) . . ?
N1 C1 Ga1 128.3(3) . . ?
N1 C1 N2 104.4(3) . . ?
N2 C1 Ga1 127.3(3) . . ?
N1 C2 H0AA 126.9 . . ?
C3 C2 N1 106.1(4) . . ?
C3 C2 H0AA 126.9 . . ?
N2 C3 H1AA 126.3 . . ?
C2 C3 N2 107.5(3) . . ?
C2 C3 H1AA 126.3 . . ?
C5 C4 N1 118.1(3) . . ?
C5 C4 C9 123.3(3) . . ?
C9 C4 N1 118.5(4) . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 C11 123.3(3) . . ?
C6 C5 C11 119.5(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.1(4) . . ?
C6 C7 C10 120.4(4) . . ?
C8 C7 C10 121.5(4) . . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.2(4) . . ?
C9 C8 H8 118.4 . . ?
C4 C9 C24 121.2(3) . . ?
C8 C9 C4 116.3(4) . . ?
C8 C9 C24 122.5(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11 106.8 . . ?
C5 C11 C18 110.7(3) . . ?
C12 C11 C5 111.2(3) . . ?
C12 C11 H11 106.8 . . ?
C12 C11 C18 114.2(3) . . ?
C18 C11 H11 106.8 . . ?
C13 C12 C11 117.8(4) . . ?
C17 C12 C11 124.4(4) . . ?
C17 C12 C13 117.8(4) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 121.9(5) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C11 123.6(3) . . ?
C19 C18 C23 117.4(4) . . ?
C23 C18 C11 119.0(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(4) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.7(5) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C9 C24 H24 106.2 . . ?
C9 C24 C25 112.3(3) . . ?
C25 C24 H24 106.2 . . ?
C31 C24 C9 112.5(3) . . ?
C31 C24 H24 106.2 . . ?
C31 C24 C25 112.7(3) . . ?
C26 C25 C24 117.8(4) . . ?
C30 C25 C24 123.3(4) . . ?
C30 C25 C26 118.9(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.1(4) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C24 122.8(4) . . ?
C32 C31 C36 119.1(4) . . ?
C36 C31 C24 118.1(4) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C38 C37 N2 118.6(4) . . ?
C38 C37 C42 122.1(4) . . ?
C42 C37 N2 119.3(4) . . ?
C37 C38 C44 120.5(4) . . ?
C39 C38 C37 117.3(4) . . ?
C39 C38 C44 122.1(4) . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.1(4) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C43 120.5(4) . . ?
C41 C40 C39 117.9(4) . . ?
C41 C40 C43 121.5(4) . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.1(4) . . ?
C42 C41 H41 118.5 . . ?
C37 C42 C57 121.5(4) . . ?
C41 C42 C37 117.3(4) . . ?
C41 C42 C57 121.2(4) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44 106.3 . . ?
C38 C44 C45 112.2(3) . . ?
C38 C44 C51 114.3(4) . . ?
C45 C44 H44 106.3 . . ?
C51 C44 H44 106.3 . . ?
C51 C44 C45 110.8(3) . . ?
C46 C45 C44 123.0(4) . . ?
C50 C45 C44 119.3(3) . . ?
C50 C45 C46 117.7(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.3(4) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(5) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.6(4) . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C44 119.4(4) . . ?
C56 C51 C44 122.1(4) . . ?
C56 C51 C52 118.5(4) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.1(4) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.9(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(4) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.6(4) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C42 C57 H57 106.9 . . ?
C58 C57 C42 110.0(3) . . ?
C58 C57 H57 106.9 . . ?
C64 C57 C42 112.3(4) . . ?
C64 C57 H57 106.9 . . ?
C64 C57 C58 113.6(3) . . ?
C59 C58 C57 118.8(4) . . ?
C63 C58 C57 122.6(4) . . ?
C63 C58 C59 118.6(4) . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(5) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(5) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.5(5) . . ?
C63 C62 H62 120.3 . . ?
C58 C63 C62 121.6(5) . . ?
C58 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C65 C64 C57 119.2(4) . . ?
C69 C64 C57 122.3(4) . . ?
C69 C64 C65 118.3(4) . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.7(5) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(5) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(5) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.1(5) . . ?
C69 C68 H68 119.4 . . ?
C64 C69 C68 120.0(5) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C75 119.2(7) . . ?
C71 C70 C76 120.4(11) . . ?
C75 C70 C76 120.4(9) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.3(8) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.8(8) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 121.0(8) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(8) . . ?
C75 C74 H74 120.0 . . ?
C70 C75 H75 120.7 . . ?
C74 C75 C70 118.6(7) . . ?
C74 C75 H75 120.7 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 1852180'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[InH3(IPr*)]'
_chemical_name_systematic        
(1,3-bis(2,6-bis(diphenylmethyl)-4-methylphenyl)imidazol-2-ylidene)-trihydrido-indium
_chemical_formula_moiety         'C69 H59 In N2'
_chemical_formula_sum            'C69 H59 In N2'
_chemical_formula_weight         1031.00
_chemical_melting_point          '455 (dec.)'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   14.9001(3)
_cell_length_b                   18.1641(4)
_cell_length_c                   19.6086(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.2040(10)
_cell_angle_gamma                90
_cell_volume                     5306.97(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0957 before and 0.0612 after correction. The Ratio of minimum to maximum transmission is 0.9301. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.075
_diffrn_reflns_theta_min         1.528
_diffrn_ambient_temperature      150.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8910
_reflns_number_total             10500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         10500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+5.1963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C24(H24), C44(H44), C58(H58)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H0AA), C3(H1AA), C6(H6), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.69066(2) 0.19768(2) 0.73467(2) 0.02817(7) Uani 1 1 d . . . . .
H1 H 0.633(2) 0.122(2) 0.6995(19) 0.067(11) Uiso 1 1 d . . . . .
H2 H 0.664(3) 0.213(2) 0.816(2) 0.073(12) Uiso 1 1 d . . . . .
H3 H 0.797(3) 0.208(2) 0.708(2) 0.075(12) Uiso 1 1 d . . . . .
N1 N 0.53892(12) 0.29389(10) 0.65089(9) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.63541(12) 0.36741(10) 0.69532(9) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.61675(14) 0.29452(11) 0.68698(11) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.51000(15) 0.36513(12) 0.63713(11) 0.0190(5) Uani 1 1 d . . . . .
H0AA H 0.4573 0.3787 0.6128 0.023 Uiso 1 1 calc R . . . .
C3 C 0.57038(15) 0.41086(12) 0.66470(11) 0.0191(5) Uani 1 1 d . . . . .
H1AA H 0.5689 0.4631 0.6635 0.023 Uiso 1 1 calc R . . . .
C4 C 0.49610(14) 0.22814(12) 0.62491(11) 0.0155(4) Uani 1 1 d . . . . .
C5 C 0.43420(15) 0.19052(12) 0.66570(11) 0.0178(4) Uani 1 1 d . . . . .
C6 C 0.39500(15) 0.12720(12) 0.63908(11) 0.0190(5) Uani 1 1 d . . . . .
H6 H 0.3532 0.1007 0.6661 0.023 Uiso 1 1 calc R . . . .
C7 C 0.41507(15) 0.10152(12) 0.57413(12) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.47560(15) 0.14087(12) 0.53527(12) 0.0200(5) Uani 1 1 d . . . . .
H8 H 0.4890 0.1241 0.4906 0.024 Uiso 1 1 calc R . . . .
C9 C 0.51765(15) 0.20426(12) 0.55927(11) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.37211(17) 0.03228(13) 0.54683(13) 0.0266(5) Uani 1 1 d . . . . .
H10A H 0.3549 0.0004 0.5849 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.4149 0.0063 0.5176 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.3186 0.0452 0.5202 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.40893(15) 0.21817(13) 0.73657(11) 0.0205(5) Uani 1 1 d . . . . .
H11 H 0.4643 0.2406 0.7566 0.025 Uiso 1 1 calc R . . . .
C12 C 0.33816(16) 0.27837(13) 0.73510(12) 0.0230(5) Uani 1 1 d . . . . .
C13 C 0.32036(19) 0.31614(14) 0.79566(14) 0.0325(6) Uani 1 1 d . . . . .
H13 H 0.3525 0.3036 0.8359 0.039 Uiso 1 1 calc R . . . .
C14 C 0.2569(2) 0.37135(16) 0.79796(17) 0.0445(8) Uani 1 1 d . . . . .
H14 H 0.2462 0.3968 0.8395 0.053 Uiso 1 1 calc R . . . .
C15 C 0.2088(2) 0.38974(17) 0.73977(18) 0.0475(8) Uani 1 1 d . . . . .
H15 H 0.1651 0.4278 0.7413 0.057 Uiso 1 1 calc R . . . .
C16 C 0.2248(2) 0.35239(17) 0.67948(17) 0.0417(7) Uani 1 1 d . . . . .
H16 H 0.1918 0.3646 0.6395 0.050 Uiso 1 1 calc R . . . .
C17 C 0.28902(17) 0.29704(14) 0.67736(14) 0.0293(6) Uani 1 1 d . . . . .
H17 H 0.2995 0.2716 0.6358 0.035 Uiso 1 1 calc R . . . .
C18 C 0.38215(17) 0.15477(13) 0.78379(11) 0.0239(5) Uani 1 1 d . . . . .
C19 C 0.29328(18) 0.14057(15) 0.80029(13) 0.0320(6) Uani 1 1 d . . . . .
H19 H 0.2469 0.1708 0.7823 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2718(2) 0.08212(16) 0.84317(15) 0.0393(7) Uani 1 1 d . . . . .
H20 H 0.2108 0.0727 0.8539 0.047 Uiso 1 1 calc R . . . .
C21 C 0.3375(2) 0.03818(15) 0.87000(14) 0.0413(7) Uani 1 1 d . . . . .
H21 H 0.3223 -0.0012 0.8996 0.050 Uiso 1 1 calc R . . . .
C22 C 0.4258(2) 0.05138(17) 0.85385(15) 0.0444(8) Uani 1 1 d . . . . .
H22 H 0.4717 0.0207 0.8719 0.053 Uiso 1 1 calc R . . . .
C23 C 0.44790(19) 0.10976(16) 0.81095(13) 0.0351(6) Uani 1 1 d . . . . .
H23 H 0.5091 0.1187 0.8002 0.042 Uiso 1 1 calc R . . . .
C24 C 0.58466(15) 0.24479(13) 0.51390(12) 0.0209(5) Uani 1 1 d . . . . .
H24 H 0.5911 0.2958 0.5326 0.025 Uiso 1 1 calc R . . . .
C25 C 0.54533(16) 0.25191(14) 0.44174(13) 0.0268(5) Uani 1 1 d . . . . .
C26 C 0.4763(3) 0.3006(2) 0.42994(17) 0.0728(14) Uani 1 1 d . . . . .
H26 H 0.4581 0.3333 0.4651 0.087 Uiso 1 1 calc R . . . .
C27 C 0.4328(3) 0.3025(3) 0.3670(2) 0.0929(19) Uani 1 1 d . . . . .
H27 H 0.3847 0.3360 0.3598 0.111 Uiso 1 1 calc R . . . .
C28 C 0.4586(2) 0.2568(2) 0.31539(17) 0.0606(10) Uani 1 1 d . . . . .
H28 H 0.4274 0.2569 0.2731 0.073 Uiso 1 1 calc R . . . .
C29 C 0.5291(2) 0.21142(19) 0.32533(16) 0.0472(8) Uani 1 1 d . . . . .
H29 H 0.5496 0.1811 0.2891 0.057 Uiso 1 1 calc R . . . .
C30 C 0.5721(2) 0.20870(16) 0.38832(14) 0.0369(6) Uani 1 1 d . . . . .
H30 H 0.6212 0.1760 0.3945 0.044 Uiso 1 1 calc R . . . .
C31 C 0.67809(16) 0.21074(13) 0.51266(12) 0.0219(5) Uani 1 1 d . . . . .
C32 C 0.69630(17) 0.14035(14) 0.53586(13) 0.0290(5) Uani 1 1 d . . . . .
H32 H 0.6501 0.1122 0.5566 0.035 Uiso 1 1 calc R . . . .
C33 C 0.78215(19) 0.11043(18) 0.52903(16) 0.0416(7) Uani 1 1 d . . . . .
H33 H 0.7936 0.0615 0.5439 0.050 Uiso 1 1 calc R . . . .
C34 C 0.85021(18) 0.15140(19) 0.50091(15) 0.0420(7) Uani 1 1 d . . . . .
H34 H 0.9087 0.1311 0.4968 0.050 Uiso 1 1 calc R . . . .
C35 C 0.83306(18) 0.22232(18) 0.47857(15) 0.0385(7) Uani 1 1 d . . . . .
H35 H 0.8801 0.2511 0.4597 0.046 Uiso 1 1 calc R . . . .
C36 C 0.74751(17) 0.25137(15) 0.48371(13) 0.0292(6) Uani 1 1 d . . . . .
H36 H 0.7360 0.2997 0.4673 0.035 Uiso 1 1 calc R . . . .
C37 C 0.71483(14) 0.39495(11) 0.72974(11) 0.0160(4) Uani 1 1 d . . . . .
C38 C 0.79190(14) 0.40769(12) 0.69119(11) 0.0165(4) Uani 1 1 d . . . . .
C39 C 0.86793(15) 0.43329(12) 0.72535(12) 0.0201(5) Uani 1 1 d . . . . .
H39 H 0.9215 0.4413 0.7002 0.024 Uiso 1 1 calc R . . . .
C40 C 0.86783(15) 0.44740(12) 0.79489(12) 0.0201(5) Uani 1 1 d . . . . .
C41 C 0.78946(16) 0.43516(12) 0.83082(12) 0.0209(5) Uani 1 1 d . . . . .
H41 H 0.7885 0.4453 0.8783 0.025 Uiso 1 1 calc R . . . .
C42 C 0.71205(15) 0.40854(12) 0.79963(11) 0.0181(4) Uani 1 1 d . . . . .
C43 C 0.95056(16) 0.47596(14) 0.83038(13) 0.0270(5) Uani 1 1 d . . . . .
H43A H 0.9998 0.4796 0.7976 0.041 Uiso 1 1 calc GR . . . .
H43B H 0.9675 0.4422 0.8672 0.041 Uiso 1 1 calc GR . . . .
H43C H 0.9382 0.5247 0.8495 0.041 Uiso 1 1 calc GR . . . .
C44 C 0.79208(15) 0.39764(12) 0.61396(11) 0.0183(4) Uani 1 1 d . . . . .
H44 H 0.7487 0.3572 0.6032 0.022 Uiso 1 1 calc R . . . .
C45 C 0.88379(15) 0.37311(13) 0.58808(11) 0.0201(5) Uani 1 1 d . . . . .
C46 C 0.92952(17) 0.40979(14) 0.53718(14) 0.0299(6) Uani 1 1 d . . . . .
H46 H 0.9047 0.4531 0.5175 0.036 Uiso 1 1 calc R . . . .
C47 C 1.01229(19) 0.38332(16) 0.51459(16) 0.0397(7) Uani 1 1 d . . . . .
H47 H 1.0436 0.4091 0.4799 0.048 Uiso 1 1 calc R . . . .
C48 C 1.04863(18) 0.32079(16) 0.54186(15) 0.0363(6) Uani 1 1 d . . . . .
H48 H 1.1049 0.3032 0.5262 0.044 Uiso 1 1 calc R . . . .
C49 C 1.00319(19) 0.28339(16) 0.59222(15) 0.0370(6) Uani 1 1 d . . . . .
H49 H 1.0280 0.2398 0.6113 0.044 Uiso 1 1 calc R . . . .
C51 C 0.92157(18) 0.30939(14) 0.61489(13) 0.0301(6) Uani 1 1 d . . . . .
H51 H 0.8906 0.2832 0.6495 0.036 Uiso 1 1 calc R . . . .
C52 C 0.75760(15) 0.46690(13) 0.57847(11) 0.0203(5) Uani 1 1 d . . . . .
C53 C 0.69745(17) 0.46045(14) 0.52422(12) 0.0277(5) Uani 1 1 d . . . . .
H53 H 0.6750 0.4134 0.5118 0.033 Uiso 1 1 calc R . . . .
C54 C 0.67002(19) 0.52250(16) 0.48812(14) 0.0358(6) Uani 1 1 d . . . . .
H54 H 0.6289 0.5176 0.4513 0.043 Uiso 1 1 calc R . . . .
C55 C 0.70232(19) 0.59108(15) 0.50569(14) 0.0356(6) Uani 1 1 d . . . . .
H55 H 0.6850 0.6331 0.4801 0.043 Uiso 1 1 calc R . . . .
C56 C 0.75984(18) 0.59857(14) 0.56054(14) 0.0318(6) Uani 1 1 d . . . . .
H56 H 0.7809 0.6459 0.5735 0.038 Uiso 1 1 calc R . . . .
C57 C 0.78679(16) 0.53670(13) 0.59662(13) 0.0259(5) Uani 1 1 d . . . . .
H57 H 0.8261 0.5423 0.6345 0.031 Uiso 1 1 calc R . . . .
C58 C 0.62444(15) 0.40076(13) 0.83914(11) 0.0204(5) Uani 1 1 d . . . . .
H58 H 0.5934 0.3560 0.8210 0.024 Uiso 1 1 calc R . . . .
C59 C 0.63998(16) 0.38764(13) 0.91551(12) 0.0222(5) Uani 1 1 d . . . . .
C60 C 0.69852(18) 0.33202(14) 0.93652(13) 0.0290(5) Uani 1 1 d . . . . .
H60 H 0.7281 0.3027 0.9034 0.035 Uiso 1 1 calc R . . . .
C61 C 0.71380(19) 0.31923(15) 1.00508(14) 0.0324(6) Uani 1 1 d . . . . .
H61 H 0.7544 0.2816 1.0186 0.039 Uiso 1 1 calc R . . . .
C62 C 0.67067(18) 0.36055(16) 1.05403(13) 0.0324(6) Uani 1 1 d . . . . .
H62 H 0.6815 0.3516 1.1011 0.039 Uiso 1 1 calc R . . . .
C63 C 0.61183(17) 0.41490(17) 1.03409(13) 0.0336(6) Uani 1 1 d . . . . .
H63 H 0.5812 0.4431 1.0676 0.040 Uiso 1 1 calc R . . . .
C64 C 0.59685(16) 0.42893(15) 0.96503(12) 0.0275(5) Uani 1 1 d . . . . .
H64 H 0.5568 0.4671 0.9518 0.033 Uiso 1 1 calc R . . . .
C65 C 0.56438(16) 0.46609(14) 0.82300(11) 0.0233(5) Uani 1 1 d . . . . .
C66 C 0.47423(17) 0.45547(17) 0.80777(14) 0.0337(6) Uani 1 1 d . . . . .
H66 H 0.4495 0.4073 0.8102 0.040 Uiso 1 1 calc R . . . .
C67 C 0.41979(19) 0.51418(19) 0.78910(15) 0.0409(7) Uani 1 1 d . . . . .
H67 H 0.3586 0.5057 0.7778 0.049 Uiso 1 1 calc R . . . .
C68 C 0.4534(2) 0.58376(18) 0.78693(15) 0.0424(7) Uani 1 1 d . . . . .
H68 H 0.4161 0.6238 0.7739 0.051 Uiso 1 1 calc R . . . .
C69 C 0.5423(2) 0.59567(17) 0.80392(17) 0.0441(7) Uani 1 1 d . . . . .
H69 H 0.5657 0.6443 0.8039 0.053 Uiso 1 1 calc R . . . .
C70 C 0.59736(18) 0.53732(15) 0.82094(14) 0.0320(6) Uani 1 1 d . . . . .
H70 H 0.6587 0.5462 0.8314 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 H1 1.76(4) . ?
In1 H2 1.67(4) . ?
In1 H3 1.68(4) . ?
In1 C1 2.275(2) . ?
N1 C1 1.356(3) . ?
N1 C2 1.390(3) . ?
N1 C4 1.446(3) . ?
N2 C1 1.363(3) . ?
N2 C3 1.385(3) . ?
N2 C37 1.449(3) . ?
C2 H0AA 0.9500 . ?
C2 C3 1.337(3) . ?
C3 H1AA 0.9500 . ?
C4 C5 1.401(3) . ?
C4 C9 1.397(3) . ?
C5 C6 1.391(3) . ?
C5 C11 1.526(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C7 C8 1.382(3) . ?
C7 C10 1.509(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 C24 1.529(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.519(3) . ?
C11 C18 1.531(3) . ?
C12 C13 1.398(4) . ?
C12 C17 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 C23 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(4) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.535(3) . ?
C24 C31 1.524(3) . ?
C25 C26 1.375(4) . ?
C25 C30 1.369(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.349(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 C36 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(3) . ?
C37 C42 1.393(3) . ?
C38 C39 1.394(3) . ?
C38 C44 1.525(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(3) . ?
C40 C41 1.384(3) . ?
C40 C43 1.506(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(3) . ?
C42 C58 1.527(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.526(3) . ?
C44 C52 1.526(3) . ?
C45 C46 1.382(3) . ?
C45 C51 1.390(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.366(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(4) . ?
C49 H49 0.9500 . ?
C49 C51 1.380(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(3) . ?
C52 C57 1.387(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(4) . ?
C57 H57 0.9500 . ?
C58 H58 1.0000 . ?
C58 C59 1.533(3) . ?
C58 C65 1.519(3) . ?
C59 C60 1.396(4) . ?
C59 C64 1.387(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(4) . ?
C65 C70 1.385(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.360(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.382(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(4) . ?
C70 H70 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 In1 H2 112.7(18) . . ?
H1 In1 H3 115.1(18) . . ?
H2 In1 H3 121(2) . . ?
C1 In1 H1 102.0(12) . . ?
C1 In1 H2 98.6(13) . . ?
C1 In1 H3 103.9(14) . . ?
C1 N1 C2 110.93(18) . . ?
C1 N1 C4 124.49(18) . . ?
C2 N1 C4 124.36(18) . . ?
C1 N2 C3 111.07(18) . . ?
C1 N2 C37 123.87(18) . . ?
C3 N2 C37 125.03(18) . . ?
N1 C1 In1 128.30(15) . . ?
N1 C1 N2 104.16(18) . . ?
N2 C1 In1 127.13(15) . . ?
N1 C2 H0AA 126.5 . . ?
C3 C2 N1 106.99(19) . . ?
C3 C2 H0AA 126.5 . . ?
N2 C3 H1AA 126.6 . . ?
C2 C3 N2 106.85(19) . . ?
C2 C3 H1AA 126.6 . . ?
C5 C4 N1 119.49(19) . . ?
C9 C4 N1 118.59(19) . . ?
C9 C4 C5 121.9(2) . . ?
C4 C5 C11 121.63(19) . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C11 120.6(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C10 120.8(2) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C10 120.8(2) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(2) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C24 122.65(19) . . ?
C8 C9 C4 117.6(2) . . ?
C8 C9 C24 119.7(2) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11 106.6 . . ?
C5 C11 C18 111.64(19) . . ?
C12 C11 C5 113.14(19) . . ?
C12 C11 H11 106.6 . . ?
C12 C11 C18 111.74(19) . . ?
C18 C11 H11 106.6 . . ?
C13 C12 C11 118.1(2) . . ?
C17 C12 C11 123.7(2) . . ?
C17 C12 C13 118.2(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.9(3) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C11 122.1(2) . . ?
C23 C18 C11 119.5(2) . . ?
C23 C18 C19 118.4(2) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.9(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C9 C24 H24 107.2 . . ?
C9 C24 C25 109.21(19) . . ?
C25 C24 H24 107.2 . . ?
C31 C24 C9 114.36(19) . . ?
C31 C24 H24 107.2 . . ?
C31 C24 C25 111.43(18) . . ?
C26 C25 C24 119.5(2) . . ?
C30 C25 C24 123.1(2) . . ?
C30 C25 C26 117.4(3) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 121.7(3) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C24 123.2(2) . . ?
C32 C31 C36 118.6(2) . . ?
C36 C31 C24 118.1(2) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 119.6 . . ?
C38 C37 N2 118.48(19) . . ?
C42 C37 N2 119.48(19) . . ?
C42 C37 C38 122.0(2) . . ?
C37 C38 C44 121.46(19) . . ?
C39 C38 C37 117.6(2) . . ?
C39 C38 C44 120.85(19) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.0(2) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C43 120.9(2) . . ?
C41 C40 C39 118.3(2) . . ?
C41 C40 C43 120.7(2) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.1(2) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C58 120.74(19) . . ?
C41 C42 C37 117.8(2) . . ?
C41 C42 C58 121.2(2) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44 107.1 . . ?
C38 C44 C45 111.70(18) . . ?
C38 C44 C52 110.63(18) . . ?
C45 C44 H44 107.1 . . ?
C45 C44 C52 112.93(18) . . ?
C52 C44 H44 107.1 . . ?
C46 C45 C44 122.9(2) . . ?
C46 C45 C51 118.4(2) . . ?
C51 C45 C44 118.7(2) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(2) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.7(2) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C51 119.9(3) . . ?
C51 C49 H49 120.1 . . ?
C45 C51 H51 119.4 . . ?
C49 C51 C45 121.3(2) . . ?
C49 C51 H51 119.4 . . ?
C53 C52 C44 119.6(2) . . ?
C57 C52 C44 122.1(2) . . ?
C57 C52 C53 118.2(2) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(2) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.7(3) . . ?
C57 C56 H56 120.1 . . ?
C52 C57 C56 121.3(2) . . ?
C52 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C42 C58 H58 106.8 . . ?
C42 C58 C59 112.56(19) . . ?
C59 C58 H58 106.8 . . ?
C65 C58 C42 109.02(18) . . ?
C65 C58 H58 106.8 . . ?
C65 C58 C59 114.32(19) . . ?
C60 C59 C58 119.5(2) . . ?
C64 C59 C58 122.1(2) . . ?
C64 C59 C60 118.4(2) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(2) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.4(2) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 120.5(3) . . ?
C59 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C66 C65 C58 120.3(2) . . ?
C70 C65 C58 121.8(2) . . ?
C70 C65 C66 117.8(2) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.9(3) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.4(3) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.4(3) . . ?
C70 C69 H69 119.8 . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 120.9(3) . . ?
C69 C70 H70 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane/Toluene'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_[inh3(ipr)]
_database_code_depnum_ccdc_archive 'CCDC 1852179'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelxl_version_number           2014-3
_chemical_name_common            '[InH3(IPr)]'
_chemical_name_systematic        
(1,3-bis(diisopropylphenyl)imidazol-2-ylidene)-trihydrido-indium
_chemical_formula_moiety         'C27 H39 In N2'
_chemical_formula_sum            'C27 H39 In N2'
_chemical_formula_weight         506.42
_chemical_melting_point          '367 (dec.)'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   12.591(4)
_cell_length_b                   15.893(5)
_cell_length_c                   15.980(6)
_cell_angle_alpha                119.048(13)
_cell_angle_beta                 90.951(17)
_cell_angle_gamma                92.806(17)
_cell_volume                     2789.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42774
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.459
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7793
_reflns_number_total             10924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+2.1740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 HC-HD = HD-HE = HE-HC
 2.75 with sigma of 0.04
 In1B-HC \\sim In1B-HD \\sim In1B-HD
 with sigma of 0.01
 In1A-H \\sim In1A-HB \\sim In1A-HA
 with sigma of 0.02
 H-HA \\sim HA-HB \\sim HB-H
 with sigma of 0.04
 C1A-H \\sim C1A-HB \\sim C1A-HA
 with sigma of 0.02
 C1B-HC \\sim C1B-HD \\sim C1B-HE
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C24A \\sim C24C: within 1.2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C11B \\sim C11D: within 1.2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C26A \\sim C26C: within 1.2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C14B \\sim C14D \\sim C15B: within 1.2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1 \\sim C12A: within 1A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C22A, C23A, C24A, C24C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10B, C11B, C11D, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25A, C26A, C26C, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13B, C14B, C14D, C15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C12A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H10D)=Sof(C11D)=Sof(H11G)=Sof(H11H)=Sof(H11I)=1-FVAR(1)
 Sof(H10C)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(1)
 Sof(H13C)=1-FVAR(2)
 Sof(H13B)=FVAR(2)
 Fixed Sof: H10A(0.6) H10B(0.4) C12A(0.6) H12A(0.6) H12B(0.6) H12C(0.6)
 C14B(0.65) H14D(0.65) H14E(0.65) H14F(0.65) C14D(0.35) H14G(0.35) H14H(0.35)
 H14I(0.35) H22A(0.35) H22B(0.65) C24A(0.35) H24A(0.35) H24B(0.35) H24C(0.35)
 C24C(0.65) H24D(0.65) H24E(0.65) H24F(0.65) H25A(0.4) H25B(0.6) C26A(0.4)
 H26A(0.4) H26B(0.4) H26C(0.4) C26C(0.6) H26D(0.6) H26E(0.6) H26F(0.6) C1(0.4)
 H1A(0.4) H1B(0.4) H1C(0.4)
6.a Ternary CH refined with riding coordinates:
 C10A(H10A), C10A(H10B), C10B(H10C), C10B(H10D), C13B(H13B), C13B(H13C),
 C22A(H22A), C22A(H22B), C25A(H25A), C25A(H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C3A(H3A), C3B(H3B), C6A(H6A), C6B(H6B), C7A(H7A),
 C7B(H7B), C8A(H8A), C8B(H8B), C18A(H18A), C18B(H18B), C19A(H19A), C19B(H19B),
 C20A(H20A), C20B(H20B)
6.c Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C11D(H11G,H11H,H11I), C12A(H12A,
 H12B,H12C), C12B(H12D,H12E,H12F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F),
 C14D(H14G,H14H,H14I), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C23A(H23A,
 H23B,H23C), C23B(H23D,H23E,H23F), C24B(H24G,H24H,H24I), C24A(H24A,H24B,H24C),
 C24C(H24D,H24E,H24F), C26B(H26G,H26H,H26I), C26A(H26A,H26B,H26C), C26C(H26D,
 H26E,H26F), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1A In 0.24785(2) 0.35643(2) 0.10003(2) 0.07749(12) Uani 1 1 d D . . . .
H1A H 0.135(3) 0.287(2) 0.088(3) 0.136(17) Uiso 1 1 d D . . . .
H2A H 0.364(3) 0.308(3) 0.107(3) 0.19(2) Uiso 1 1 d D . . . .
H3A H 0.250(3) 0.397(3) 0.018(2) 0.17(2) Uiso 1 1 d D . . . .
In1B In 0.21131(3) 0.85431(2) 0.62125(2) 0.08069(12) Uani 1 1 d D . . . .
H1B H 0.240(3) 0.846(2) 0.5179(17) 0.122(15) Uiso 1 1 d D . . . .
H2B H 0.267(3) 0.775(2) 0.642(2) 0.140(18) Uiso 1 1 d D . . . .
H3B H 0.071(2) 0.842(3) 0.629(3) 0.141(18) Uiso 1 1 d D . . . .
N1A N 0.3119(2) 0.5669(2) 0.2854(2) 0.0717(9) Uani 1 1 d . . . . .
N1B N 0.3270(2) 1.02966(19) 0.81752(17) 0.0515(6) Uani 1 1 d . . . . .
N2A N 0.1626(2) 0.5164(2) 0.3086(2) 0.0687(9) Uani 1 1 d . . . . .
N2B N 0.2418(2) 1.08904(17) 0.74396(17) 0.0504(6) Uani 1 1 d . . . . .
C1A C 0.2386(2) 0.4925(2) 0.2442(2) 0.0595(9) Uani 1 1 d D . . . .
C1B C 0.2628(2) 1.0043(2) 0.7394(2) 0.0480(7) Uani 1 1 d D . . . .
C2A C 0.2821(3) 0.6362(3) 0.3740(3) 0.1042(18) Uani 1 1 d . . . . .
H1aa H 0.3210 0.6949 0.4166 0.125 Uiso 1 1 calc R . . . .
C2B C 0.3458(3) 1.1287(2) 0.8695(2) 0.0624(9) Uani 1 1 d . . . . .
H4aa H 0.3887 1.1637 0.9269 0.075 Uiso 1 1 calc R . . . .
C3A C 0.1883(3) 0.6045(3) 0.3877(3) 0.1028(18) Uani 1 1 d . . . . .
H2aa H 0.1466 0.6366 0.4421 0.123 Uiso 1 1 calc R . . . .
C3B C 0.2919(3) 1.1660(2) 0.8236(2) 0.0631(9) Uani 1 1 d . . . . .
H5aa H 0.2889 1.2324 0.8423 0.076 Uiso 1 1 calc R . . . .
C4A C 0.4086(3) 0.5725(2) 0.2406(3) 0.0661(10) Uani 1 1 d . . . . .
C4B C 0.3630(3) 0.9636(2) 0.8487(2) 0.0546(8) Uani 1 1 d . . . . .
C5A C 0.4070(3) 0.6124(3) 0.1802(3) 0.0744(11) Uani 1 1 d . . . . .
C5B C 0.4570(3) 0.9194(3) 0.8142(2) 0.0605(9) Uani 1 1 d . . . . .
C6A C 0.4997(3) 0.6118(3) 0.1331(3) 0.0812(12) Uani 1 1 d . . . . .
H6A H 0.5014 0.6372 0.0902 0.097 Uiso 1 1 calc R . . . .
C6B C 0.4902(3) 0.8594(3) 0.8490(3) 0.0758(11) Uani 1 1 d . . . . .
H6B H 0.5548 0.8286 0.8281 0.091 Uiso 1 1 calc R . . . .
C7A C 0.5868(3) 0.5747(3) 0.1493(4) 0.0891(14) Uani 1 1 d . . . . .
H7A H 0.6496 0.5739 0.1168 0.107 Uiso 1 1 calc R . . . .
C7B C 0.4325(4) 0.8435(3) 0.9125(3) 0.0895(13) Uani 1 1 d . . . . .
H7B H 0.4577 0.8028 0.9356 0.107 Uiso 1 1 calc R . . . .
C8A C 0.5871(3) 0.5382(3) 0.2114(4) 0.0854(13) Uani 1 1 d . . . . .
H8A H 0.6505 0.5135 0.2213 0.102 Uiso 1 1 calc R . . . .
C8B C 0.3390(4) 0.8860(4) 0.9423(3) 0.0890(13) Uani 1 1 d . . . . .
H8B H 0.2985 0.8734 0.9851 0.107 Uiso 1 1 calc R . . . .
C9A C 0.4977(3) 0.5362(3) 0.2603(3) 0.0719(11) Uani 1 1 d . . . . .
C9B C 0.3022(3) 0.9474(3) 0.9113(3) 0.0703(10) Uani 1 1 d . . . . .
C10A C 0.3111(4) 0.6594(3) 0.1664(4) 0.0972(14) Uani 1 1 d . U . . .
H10A H 0.2487 0.6267 0.1793 0.117 Uiso 0.6 1 calc R . P A 1
H10B H 0.2460 0.6449 0.1933 0.117 Uiso 0.4 1 calc R . P B 2
C10B C 0.5187(3) 0.9339(3) 0.7413(3) 0.0736(10) Uani 1 1 d . U . . .
H10C H 0.4733 0.9511 0.7006 0.088 Uiso 0.31(3) 1 calc R . P C 1
H10D H 0.4708 0.9686 0.7195 0.088 Uiso 0.69(3) 1 calc R . P C 2
C11A C 0.2905(6) 0.6393(5) 0.0650(5) 0.156(3) Uani 1 1 d . . . . .
H11A H 0.3521 0.6637 0.0447 0.234 Uiso 1 1 calc GR . . . .
H11B H 0.2273 0.6715 0.0619 0.234 Uiso 1 1 calc GR . . . .
H11C H 0.2786 0.5696 0.0226 0.234 Uiso 1 1 calc GR . . . .
C11B C 0.586(3) 0.849(2) 0.683(2) 0.095(7) Uani 0.31(3) 1 d . U P C 1
H11D H 0.6173 0.8555 0.6306 0.142 Uiso 0.31(3) 1 calc GR . P C 1
H11E H 0.5416 0.7883 0.6565 0.142 Uiso 0.31(3) 1 calc GR . P C 1
H11F H 0.6437 0.8474 0.7246 0.142 Uiso 0.31(3) 1 calc GR . P C 1
C11D C 0.5306(17) 0.8352(7) 0.6515(10) 0.102(4) Uani 0.69(3) 1 d . U P C 2
H11G H 0.5745 0.8441 0.6061 0.153 Uiso 0.69(3) 1 calc GR . P C 2
H11H H 0.4601 0.8066 0.6213 0.153 Uiso 0.69(3) 1 calc GR . P C 2
H11I H 0.5646 0.7924 0.6703 0.153 Uiso 0.69(3) 1 calc GR . P C 2
C12A C 0.3164(19) 0.7633(9) 0.2490(11) 0.118(6) Uani 0.6 1 d . U P D 1
H12A H 0.3193 0.7630 0.3102 0.177 Uiso 0.6 1 calc GR . P D 1
H12B H 0.2529 0.7947 0.2450 0.177 Uiso 0.6 1 calc GR . P D 1
H12C H 0.3802 0.7986 0.2448 0.177 Uiso 0.6 1 calc GR . P D 1
C12B C 0.6142(5) 1.0005(5) 0.7855(4) 0.150(2) Uani 1 1 d . U . . .
H12D H 0.6597 0.9757 0.8178 0.225 Uiso 1 1 calc GR . . . .
H12E H 0.5925 1.0643 0.8324 0.225 Uiso 1 1 calc GR . . . .
H12F H 0.6538 1.0057 0.7358 0.225 Uiso 1 1 calc GR . . . .
C13A C 0.5007(4) 0.5001(3) 0.3324(4) 0.0925(15) Uani 1 1 d . . . . .
H13A H 0.438(4) 0.483(3) 0.345(3) 0.095(15) Uiso 1 1 d . . . . .
C13B C 0.1981(3) 0.9953(4) 0.9447(3) 0.0943(14) Uani 1 1 d . U . . .
H13B H 0.1965 1.0415 0.9191 0.113 Uiso 0.52(14) 1 calc R . P E 1
H13C H 0.1715 1.0261 0.9073 0.113 Uiso 0.48(14) 1 calc R . P E 2
C14A C 0.5551(6) 0.4075(5) 0.2977(5) 0.152(3) Uani 1 1 d . . . . .
H14A H 0.5298 0.3621 0.2318 0.228 Uiso 1 1 calc GR . . . .
H14B H 0.5388 0.3795 0.3391 0.228 Uiso 1 1 calc GR . . . .
H14C H 0.6322 0.4206 0.2996 0.228 Uiso 1 1 calc GR . . . .
C14B C 0.1075(8) 0.9319(8) 0.9002(7) 0.112(3) Uani 0.65 1 d . U P F 1
H14D H 0.1151 0.8967 0.8308 0.168 Uiso 0.65 1 calc GR . P F 1
H14E H 0.0439 0.9689 0.9145 0.168 Uiso 0.65 1 calc GR . P F 1
H14F H 0.1004 0.8860 0.9245 0.168 Uiso 0.65 1 calc GR . P F 1
C14D C 0.1115(16) 0.8950(15) 0.9338(15) 0.118(6) Uani 0.35 1 d . U P F 2
H14G H 0.1127 0.8407 0.8685 0.177 Uiso 0.35 1 calc GR . P F 2
H14H H 0.0385 0.9151 0.9475 0.177 Uiso 0.35 1 calc GR . P F 2
H14I H 0.1365 0.8751 0.9796 0.177 Uiso 0.35 1 calc GR . P F 2
C15A C 0.5495(6) 0.5775(5) 0.4286(5) 0.158(3) Uani 1 1 d . . . . .
H15A H 0.6258 0.5878 0.4229 0.237 Uiso 1 1 calc GR . . . .
H15B H 0.5393 0.5567 0.4767 0.237 Uiso 1 1 calc GR . . . .
H15C H 0.5149 0.6378 0.4484 0.237 Uiso 1 1 calc GR . . . .
C15B C 0.1984(4) 1.0585(4) 1.0509(3) 0.1036(15) Uani 1 1 d . U . . .
H15D H 0.1989 1.0185 1.0821 0.155 Uiso 1 1 calc GR . . . .
H15E H 0.1345 1.0952 1.0677 0.155 Uiso 1 1 calc GR . . . .
H15F H 0.2619 1.1032 1.0726 0.155 Uiso 1 1 calc GR . . . .
C16A C 0.0650(2) 0.4595(3) 0.2958(2) 0.0617(9) Uani 1 1 d . . . . .
C16B C 0.1703(3) 1.0997(2) 0.6787(2) 0.0582(8) Uani 1 1 d . . . . .
C17A C 0.0616(3) 0.3925(3) 0.3293(3) 0.0720(10) Uani 1 1 d . . . . .
C17B C 0.2121(4) 1.1028(3) 0.5996(3) 0.0732(11) Uani 1 1 d . . . . .
C18A C -0.0329(3) 0.3387(3) 0.3148(4) 0.0896(13) Uani 1 1 d . . . . .
H18A H -0.0385 0.2929 0.3367 0.108 Uiso 1 1 calc R . . . .
C18B C 0.1416(5) 1.1168(3) 0.5404(3) 0.1008(16) Uani 1 1 d . . . . .
H18B H 0.1674 1.1202 0.4866 0.121 Uiso 1 1 calc R . . . .
C19A C -0.1184(3) 0.3510(3) 0.2690(4) 0.0959(14) Uani 1 1 d . . . . .
H19A H -0.1829 0.3130 0.2589 0.115 Uiso 1 1 calc R . . . .
C19B C 0.0380(6) 1.1255(4) 0.5578(4) 0.1127(19) Uani 1 1 d . . . . .
H19B H -0.0088 1.1350 0.5164 0.135 Uiso 1 1 calc R . . . .
C20A C -0.1125(3) 0.4172(3) 0.2377(3) 0.0816(12) Uani 1 1 d . . . . .
H20A H -0.1733 0.4241 0.2060 0.098 Uiso 1 1 calc R . . . .
C20B C -0.0012(4) 1.1207(3) 0.6352(4) 0.0975(15) Uani 1 1 d . . . . .
H20B H -0.0751 1.1264 0.6460 0.117 Uiso 1 1 calc R . . . .
C21A C -0.0208(3) 0.4743(3) 0.2506(3) 0.0666(9) Uani 1 1 d . . . . .
C21B C 0.0649(3) 1.1076(3) 0.6985(3) 0.0698(10) Uani 1 1 d . . . . .
C22A C 0.1545(4) 0.3790(4) 0.3828(4) 0.1006(15) Uani 1 1 d . U . . .
H22A H 0.2131 0.4131 0.3671 0.121 Uiso 0.35 1 calc R . P G 1
H22B H 0.2152 0.4266 0.3936 0.121 Uiso 0.65 1 calc R . P H 2
C22B C 0.3274(5) 1.0932(4) 0.5779(3) 0.0916(14) Uani 1 1 d . . . . .
H22C H 0.356(3) 1.062(2) 0.607(3) 0.062(11) Uiso 1 1 d . . . . .
C23A C 0.1895(6) 0.2781(5) 0.3302(5) 0.173(3) Uani 1 1 d . U . . .
H23A H 0.1296 0.2325 0.3216 0.259 Uiso 1 1 calc GR . . . .
H23B H 0.2478 0.2709 0.3671 0.259 Uiso 1 1 calc GR . . . .
H23C H 0.2140 0.2649 0.2673 0.259 Uiso 1 1 calc GR . . . .
C23B C 0.3441(5) 1.0187(4) 0.4727(4) 0.127(2) Uani 1 1 d . . . . .
H23D H 0.3193 0.9543 0.4609 0.191 Uiso 1 1 calc GR . . . .
H23E H 0.4199 1.0194 0.4600 0.191 Uiso 1 1 calc GR . . . .
H23F H 0.3036 1.0351 0.4302 0.191 Uiso 1 1 calc GR . . . .
C24B C 0.3839(5) 1.1902(4) 0.6020(4) 0.132(2) Uani 1 1 d . . . . .
H24G H 0.3501 1.2161 0.5644 0.198 Uiso 1 1 calc GR . . . .
H24H H 0.4590 1.1812 0.5866 0.198 Uiso 1 1 calc GR . . . .
H24I H 0.3790 1.2355 0.6704 0.198 Uiso 1 1 calc GR . . . .
C24A C 0.150(2) 0.4489(17) 0.4921(15) 0.137(9) Uani 0.35 1 d . U P I 1
H24A H 0.1563 0.5157 0.5043 0.206 Uiso 0.35 1 calc GR . P I 1
H24B H 0.2094 0.4383 0.5259 0.206 Uiso 0.35 1 calc GR . P I 1
H24C H 0.0826 0.4368 0.5150 0.206 Uiso 0.35 1 calc GR . P I 1
C24C C 0.1214(11) 0.3867(8) 0.4794(7) 0.117(3) Uani 0.65 1 d . U P I 2
H24D H 0.0921 0.4493 0.5191 0.175 Uiso 0.65 1 calc GR . P I 2
H24E H 0.1839 0.3806 0.5131 0.175 Uiso 0.65 1 calc GR . P I 2
H24F H 0.0674 0.3349 0.4670 0.175 Uiso 0.65 1 calc GR . P I 2
C25A C -0.0178(3) 0.5495(3) 0.2176(3) 0.0860(12) Uani 1 1 d . U . . .
H25A H 0.0553 0.5796 0.2227 0.103 Uiso 0.4 1 calc R . P J 1
H25B H 0.0514 0.5873 0.2465 0.103 Uiso 0.6 1 calc R . P K 2
C25B C 0.0212(3) 1.1045(4) 0.7843(4) 0.0893(13) Uani 1 1 d . . . . .
H25C H 0.068(3) 1.079(3) 0.811(3) 0.075(11) Uiso 1 1 d . . . . .
C26B C -0.0755(4) 1.0328(5) 0.7569(5) 0.134(2) Uani 1 1 d . . . . .
H26G H -0.1324 1.0521 0.7284 0.201 Uiso 1 1 calc GR . . . .
H26H H -0.1006 1.0320 0.8143 0.201 Uiso 1 1 calc GR . . . .
H26I H -0.0554 0.9682 0.7104 0.201 Uiso 1 1 calc GR . . . .
C26A C -0.0715(13) 0.5006(16) 0.1111(12) 0.114(6) Uani 0.4 1 d . U P L 1
H26A H -0.0484 0.4350 0.0736 0.170 Uiso 0.4 1 calc GR . P L 1
H26B H -0.0497 0.5388 0.0805 0.170 Uiso 0.4 1 calc GR . P L 1
H26C H -0.1492 0.4981 0.1144 0.170 Uiso 0.4 1 calc GR . P L 1
C26C C -0.0057(9) 0.5103(11) 0.1146(8) 0.120(4) Uani 0.6 1 d . U P L 2
H26D H 0.0614 0.4786 0.0966 0.180 Uiso 0.6 1 calc GR . P L 2
H26E H -0.0052 0.5629 0.0990 0.180 Uiso 0.6 1 calc GR . P L 2
H26F H -0.0652 0.4633 0.0792 0.180 Uiso 0.6 1 calc GR . P L 2
C27A C -0.0983(5) 0.6218(4) 0.2652(5) 0.148(2) Uani 1 1 d . U . . .
H27A H -0.1698 0.5894 0.2475 0.222 Uiso 1 1 calc GR . . . .
H27B H -0.0921 0.6706 0.2446 0.222 Uiso 1 1 calc GR . . . .
H27C H -0.0860 0.6529 0.3349 0.222 Uiso 1 1 calc GR . . . .
C27B C -0.0047(5) 1.2063(4) 0.8626(4) 0.1243(19) Uani 1 1 d . . . . .
H27D H 0.0601 1.2494 0.8826 0.186 Uiso 1 1 calc GR . . . .
H27E H -0.0322 1.2027 0.9179 0.186 Uiso 1 1 calc GR . . . .
H27F H -0.0585 1.2314 0.8370 0.186 Uiso 1 1 calc GR . . . .
C1 C 0.335(3) 0.7720(15) 0.2073(17) 0.129(10) Uani 0.4 1 d . U P D 2
H0aa H 0.3665 0.8009 0.2725 0.193 Uiso 0.4 1 calc GR . P D 2
H3aa H 0.2678 0.8017 0.2085 0.193 Uiso 0.4 1 calc GR . P D 2
H1C H 0.3839 0.7829 0.1662 0.193 Uiso 0.4 1 calc GR . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1A H1A 1.70(3) . ?
In1A H2A 1.71(3) . ?
In1A H3A 1.72(3) . ?
In1A C1A 2.279(3) . ?
In1B H1B 1.640(19) . ?
In1B H2B 1.636(19) . ?
In1B H3B 1.78(3) . ?
In1B C1B 2.260(3) . ?
N1A C1A 1.342(4) . ?
N1A C2A 1.379(4) . ?
N1A C4A 1.443(4) . ?
N1B C1B 1.348(4) . ?
N1B C2B 1.383(4) . ?
N1B C4B 1.449(4) . ?
N2A C1A 1.345(4) . ?
N2A C3A 1.372(4) . ?
N2A C16A 1.440(4) . ?
N2B C1B 1.353(4) . ?
N2B C3B 1.379(4) . ?
N2B C16B 1.443(4) . ?
C2A H1aa 0.9500 . ?
C2A C3A 1.325(6) . ?
C2B H4aa 0.9500 . ?
C2B C3B 1.339(5) . ?
C3A H2aa 0.9500 . ?
C3B H5aa 0.9500 . ?
C4A C5A 1.389(6) . ?
C4A C9A 1.385(5) . ?
C4B C5B 1.388(4) . ?
C4B C9B 1.383(5) . ?
C5A C6A 1.397(5) . ?
C5A C10A 1.517(6) . ?
C5B C6B 1.393(5) . ?
C5B C10B 1.513(5) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.348(6) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.369(6) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.373(6) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.362(6) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.389(5) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.384(5) . ?
C9A C13A 1.516(7) . ?
C9B C13B 1.520(5) . ?
C10A H10A 1.0000 . ?
C10A H10B 1.0000 . ?
C10A C11A 1.506(8) . ?
C10A C12A 1.531(15) . ?
C10A C1 1.59(2) . ?
C10B H10C 1.0000 . ?
C10B H10D 1.0000 . ?
C10B C11B 1.532(18) . ?
C10B C11D 1.544(9) . ?
C10B C12B 1.479(7) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C11D H11H 0.9800 . ?
C11D H11I 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13A H13A 0.88(4) . ?
C13A C14A 1.504(7) . ?
C13A C15A 1.522(7) . ?
C13B H13B 1.0000 . ?
C13B H13C 1.0000 . ?
C13B C14B 1.410(11) . ?
C13B C14D 1.822(18) . ?
C13B C15B 1.495(6) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14D H14G 0.9800 . ?
C14D H14H 0.9800 . ?
C14D H14I 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16A C17A 1.404(5) . ?
C16A C21A 1.382(5) . ?
C16B C17B 1.399(5) . ?
C16B C21B 1.367(5) . ?
C17A C18A 1.377(5) . ?
C17A C22A 1.522(6) . ?
C17B C18B 1.387(6) . ?
C17B C22B 1.496(7) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.366(6) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.339(8) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.367(6) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.373(7) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.380(5) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.397(5) . ?
C21A C25A 1.521(6) . ?
C21B C25B 1.508(6) . ?
C22A H22A 1.0000 . ?
C22A H22B 1.0000 . ?
C22A C23A 1.498(8) . ?
C22A C24A 1.55(2) . ?
C22A C24C 1.554(11) . ?
C22B H22C 0.91(3) . ?
C22B C23B 1.541(6) . ?
C22B C24B 1.529(7) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24C H24D 0.9800 . ?
C24C H24E 0.9800 . ?
C24C H24F 0.9800 . ?
C25A H25A 1.0000 . ?
C25A H25B 1.0000 . ?
C25A C26A 1.607(17) . ?
C25A C26C 1.464(12) . ?
C25A C27A 1.489(7) . ?
C25B H25C 0.94(4) . ?
C25B C26B 1.528(7) . ?
C25B C27B 1.546(7) . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C1 H0aa 0.9800 . ?
C1 H3aa 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A In1A H2A 115.0(16) . . ?
H1A In1A H3A 112.3(15) . . ?
H2A In1A H3A 113.1(16) . . ?
C1A In1A H1A 105.3(12) . . ?
C1A In1A H2A 105.4(13) . . ?
C1A In1A H3A 104.6(13) . . ?
H1B In1B H2B 113.8(18) . . ?
H1B In1B H3B 110.7(17) . . ?
H2B In1B H3B 108.4(17) . . ?
C1B In1B H1B 108.8(12) . . ?
C1B In1B H2B 109.2(12) . . ?
C1B In1B H3B 105.6(13) . . ?
C1A N1A C2A 111.4(3) . . ?
C1A N1A C4A 123.3(3) . . ?
C2A N1A C4A 125.3(3) . . ?
C1B N1B C2B 110.8(3) . . ?
C1B N1B C4B 124.9(3) . . ?
C2B N1B C4B 124.0(3) . . ?
C1A N2A C3A 111.1(3) . . ?
C1A N2A C16A 124.9(3) . . ?
C3A N2A C16A 123.9(3) . . ?
C1B N2B C3B 111.3(3) . . ?
C1B N2B C16B 125.2(2) . . ?
C3B N2B C16B 123.4(3) . . ?
N1A C1A In1A 126.7(2) . . ?
N1A C1A N2A 103.9(3) . . ?
N2A C1A In1A 129.3(2) . . ?
N1B C1B In1B 128.2(2) . . ?
N1B C1B N2B 104.4(2) . . ?
N2B C1B In1B 127.3(2) . . ?
N1A C2A H1aa 126.9 . . ?
C3A C2A N1A 106.3(3) . . ?
C3A C2A H1aa 126.9 . . ?
N1B C2B H4aa 126.5 . . ?
C3B C2B N1B 107.1(3) . . ?
C3B C2B H4aa 126.5 . . ?
N2A C3A H2aa 126.4 . . ?
C2A C3A N2A 107.2(3) . . ?
C2A C3A H2aa 126.4 . . ?
N2B C3B H5aa 126.8 . . ?
C2B C3B N2B 106.4(3) . . ?
C2B C3B H5aa 126.8 . . ?
C5A C4A N1A 118.7(4) . . ?
C9A C4A N1A 117.2(4) . . ?
C9A C4A C5A 124.1(3) . . ?
C5B C4B N1B 118.5(3) . . ?
C9B C4B N1B 118.7(3) . . ?
C9B C4B C5B 122.8(3) . . ?
C4A C5A C6A 117.8(4) . . ?
C4A C5A C10A 123.0(4) . . ?
C6A C5A C10A 119.1(5) . . ?
C4B C5B C6B 116.3(3) . . ?
C4B C5B C10B 121.8(3) . . ?
C6B C5B C10B 121.9(3) . . ?
C5A C6A H6A 120.4 . . ?
C7A C6A C5A 119.2(4) . . ?
C7A C6A H6A 120.4 . . ?
C5B C6B H6B 119.0 . . ?
C7B C6B C5B 122.0(4) . . ?
C7B C6B H6B 119.0 . . ?
C6A C7A H7A 119.1 . . ?
C6A C7A C8A 121.7(4) . . ?
C8A C7A H7A 119.1 . . ?
C6B C7B H7B 120.1 . . ?
C8B C7B C6B 119.8(4) . . ?
C8B C7B H7B 120.1 . . ?
C7A C8A H8A 119.0 . . ?
C7A C8A C9A 122.0(4) . . ?
C9A C8A H8A 119.0 . . ?
C7B C8B H8B 119.5 . . ?
C7B C8B C9B 121.0(4) . . ?
C9B C8B H8B 119.5 . . ?
C4A C9A C8A 115.0(4) . . ?
C4A C9A C13A 123.4(4) . . ?
C8A C9A C13A 121.5(4) . . ?
C4B C9B C8B 118.0(3) . . ?
C4B C9B C13B 120.8(3) . . ?
C8B C9B C13B 121.2(4) . . ?
C5A C10A H10A 104.6 . . ?
C5A C10A H10B 111.8 . . ?
C5A C10A C12A 107.1(9) . . ?
C5A C10A C1 111.9(14) . . ?
C11A C10A C5A 114.4(4) . . ?
C11A C10A H10A 104.6 . . ?
C11A C10A H10B 111.8 . . ?
C11A C10A C12A 119.9(7) . . ?
C11A C10A C1 93.8(10) . . ?
C12A C10A H10A 104.6 . . ?
C1 C10A H10B 111.8 . . ?
C5B C10B H10C 113.3 . . ?
C5B C10B H10D 105.1 . . ?
C5B C10B C11B 111.3(10) . . ?
C5B C10B C11D 109.4(5) . . ?
C11B C10B H10C 113.3 . . ?
C11D C10B H10D 105.1 . . ?
C12B C10B C5B 111.9(4) . . ?
C12B C10B H10C 113.3 . . ?
C12B C10B H10D 105.1 . . ?
C12B C10B C11B 92.0(18) . . ?
C12B C10B C11D 119.0(8) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C11D H11G 109.5 . . ?
C10B C11D H11H 109.5 . . ?
C10B C11D H11I 109.5 . . ?
H11G C11D H11H 109.5 . . ?
H11G C11D H11I 109.5 . . ?
H11H C11D H11I 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9A C13A H13A 115(3) . . ?
C9A C13A C15A 111.2(4) . . ?
C14A C13A C9A 113.5(5) . . ?
C14A C13A H13A 101(3) . . ?
C14A C13A C15A 111.0(5) . . ?
C15A C13A H13A 105(3) . . ?
C9B C13B H13B 104.0 . . ?
C9B C13B H13C 114.1 . . ?
C9B C13B C14D 101.3(8) . . ?
C14B C13B C9B 113.2(6) . . ?
C14B C13B H13B 104.0 . . ?
C14B C13B C15B 117.0(5) . . ?
C14D C13B H13C 114.1 . . ?
C15B C13B C9B 112.7(4) . . ?
C15B C13B H13B 104.0 . . ?
C15B C13B H13C 114.1 . . ?
C15B C13B C14D 98.8(7) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C14D H14G 109.5 . . ?
C13B C14D H14H 109.5 . . ?
C13B C14D H14I 109.5 . . ?
H14G C14D H14H 109.5 . . ?
H14G C14D H14I 109.5 . . ?
H14H C14D H14I 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17A C16A N2A 119.1(3) . . ?
C21A C16A N2A 117.4(4) . . ?
C21A C16A C17A 123.5(3) . . ?
C17B C16B N2B 118.8(3) . . ?
C21B C16B N2B 117.8(3) . . ?
C21B C16B C17B 123.4(3) . . ?
C16A C17A C22A 123.6(4) . . ?
C18A C17A C16A 117.3(4) . . ?
C18A C17A C22A 119.1(4) . . ?
C16B C17B C22B 123.1(4) . . ?
C18B C17B C16B 117.1(4) . . ?
C18B C17B C22B 119.8(4) . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A C17A 120.4(4) . . ?
C19A C18A H18A 119.8 . . ?
C17B C18B H18B 119.4 . . ?
C19B C18B C17B 121.2(5) . . ?
C19B C18B H18B 119.4 . . ?
C18A C19A H19A 119.6 . . ?
C18A C19A C20A 120.9(4) . . ?
C20A C19A H19A 119.6 . . ?
C18B C19B H19B 119.8 . . ?
C18B C19B C20B 120.5(5) . . ?
C20B C19B H19B 119.8 . . ?
C19A C20A H20A 119.0 . . ?
C19A C20A C21A 122.0(4) . . ?
C21A C20A H20A 119.0 . . ?
C19B C20B H20B 119.2 . . ?
C19B C20B C21B 121.7(5) . . ?
C21B C20B H20B 119.2 . . ?
C16A C21A C25A 123.3(3) . . ?
C20A C21A C16A 116.0(4) . . ?
C20A C21A C25A 120.7(4) . . ?
C16B C21B C20B 116.1(4) . . ?
C16B C21B C25B 122.8(3) . . ?
C20B C21B C25B 121.1(4) . . ?
C17A C22A H22A 99.6 . . ?
C17A C22A H22B 110.5 . . ?
C17A C22A C24A 110.2(10) . . ?
C17A C22A C24C 111.8(6) . . ?
C23A C22A C17A 111.2(5) . . ?
C23A C22A H22A 99.6 . . ?
C23A C22A H22B 110.5 . . ?
C23A C22A C24A 130.2(10) . . ?
C23A C22A C24C 101.9(6) . . ?
C24A C22A H22A 99.6 . . ?
C24C C22A H22B 110.5 . . ?
C17B C22B H22C 107(2) . . ?
C17B C22B C23B 112.2(4) . . ?
C17B C22B C24B 111.6(5) . . ?
C23B C22B H22C 100(2) . . ?
C24B C22B H22C 116(2) . . ?
C24B C22B C23B 109.8(4) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24G 109.5 . . ?
C22B C24B H24H 109.5 . . ?
C22B C24B H24I 109.5 . . ?
H24G C24B H24H 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C24C H24D 109.5 . . ?
C22A C24C H24E 109.5 . . ?
C22A C24C H24F 109.5 . . ?
H24D C24C H24E 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
C21A C25A H25A 113.0 . . ?
C21A C25A H25B 103.3 . . ?
C21A C25A C26A 108.3(9) . . ?
C26A C25A H25A 113.0 . . ?
C26C C25A C21A 114.4(7) . . ?
C26C C25A H25B 103.3 . . ?
C26C C25A C27A 118.5(6) . . ?
C27A C25A C21A 111.6(4) . . ?
C27A C25A H25A 113.0 . . ?
C27A C25A H25B 103.3 . . ?
C27A C25A C26A 96.9(7) . . ?
C21B C25B H25C 113(2) . . ?
C21B C25B C26B 112.0(4) . . ?
C21B C25B C27B 110.8(4) . . ?
C26B C25B H25C 101(2) . . ?
C26B C25B C27B 111.3(4) . . ?
C27B C25B H25C 109(2) . . ?
C25B C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
C25B C26B H26I 109.5 . . ?
H26G C26B H26H 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C26C H26D 109.5 . . ?
C25A C26C H26E 109.5 . . ?
C25A C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C10A C1 H0aa 109.5 . . ?
C10A C1 H3aa 109.5 . . ?
C10A C1 H1C 109.5 . . ?
H0aa C1 H3aa 109.5 . . ?
H0aa C1 H1C 109.5 . . ?
H3aa C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
