#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:10:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178692 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/03/4080381.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4080381
loop_
_publ_author_name
'Normand, Mickael'
'Dorcet, Vincent'
'Kirillov, Evgeny'
'Carpentier, Jean-François'
_publ_section_title
;
 {Phenoxy-imine}aluminum versus -indium Complexes for the Immortal ROP of
 Lactide: Different Stereocontrol, Different Mechanisms
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1694
_journal_paper_doi               10.1021/om301155m
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H52 In N2 O Si3'
_chemical_formula_sum            'C46 H52 In N2 O Si3'
_chemical_formula_weight         847.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-08-26T14:48:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.8370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5921(4)
_cell_length_b                   15.1638(4)
_cell_length_c                   19.8274(6)
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.32
_cell_measurement_wavelength     0.71073
_cell_volume                     4322.7(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38542
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         9910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.9638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                8676
_reflns_number_total             9910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301155m_si_002.cif
_cod_data_source_block           complex3a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4080381
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.004904(9) 0.094363(8) 0.245307(6) 0.01641(6) Uani 1 1 d .
Si1 Si 0.31370(4) 0.10064(3) 0.15990(3) 0.01572(11) Uani 1 1 d .
Si2 Si -0.08089(4) 0.29886(4) 0.18153(3) 0.02295(13) Uani 1 1 d .
Si3 Si -0.04597(4) -0.09524(3) 0.16088(3) 0.02106(13) Uani 1 1 d .
N1 N -0.11704(12) 0.10636(11) 0.31733(9) 0.0230(4) Uani 1 1 d .
C2 C -0.20406(16) 0.07826(16) 0.30190(12) 0.0320(5) Uani 1 1 d .
H2 H -0.2201 0.0394 0.2641 0.038 Uiso 1 1 calc R
C3 C -0.27382(18) 0.10344(17) 0.33901(14) 0.0383(6) Uani 1 1 d .
H3 H -0.335 0.0803 0.3274 0.046 Uiso 1 1 calc R
C4 C -0.25253(16) 0.16119(18) 0.39167(12) 0.0365(6) Uani 1 1 d .
H4 H -0.2991 0.1791 0.4169 0.044 Uiso 1 1 calc R
C5 C -0.16139(15) 0.19464(15) 0.40900(10) 0.0273(5) Uani 1 1 d .
C6 C -0.13365(17) 0.25683(17) 0.46195(11) 0.0344(5) Uani 1 1 d .
H6 H -0.1773 0.2771 0.4889 0.041 Uiso 1 1 calc R
C7 C -0.04454(17) 0.28769(16) 0.47427(11) 0.0352(5) Uani 1 1 d .
H7 H -0.0273 0.331 0.5087 0.042 Uiso 1 1 calc R
C8 C 0.02255(16) 0.25606(15) 0.43641(10) 0.0281(5) Uani 1 1 d .
H8 H 0.0841 0.2787 0.4453 0.034 Uiso 1 1 calc R
C9 C -0.00087(14) 0.19259(13) 0.38678(9) 0.0208(4) Uani 1 1 d .
C10 C -0.09474(14) 0.16355(13) 0.37055(10) 0.0221(4) Uani 1 1 d .
N11 N 0.06263(11) 0.15575(10) 0.34799(8) 0.0182(3) Uani 1 1 d .
C12 C 0.14765(13) 0.14251(12) 0.37891(9) 0.0186(4) Uani 1 1 d .
H12 H 0.1594 0.1524 0.4269 0.022 Uiso 1 1 calc R
C13 C 0.22541(13) 0.11490(12) 0.34902(9) 0.0165(4) Uani 1 1 d .
C14 C 0.31022(14) 0.10027(11) 0.39473(10) 0.0172(4) Uani 1 1 d .
H14 H 0.3098 0.1018 0.4426 0.021 Uiso 1 1 calc R
C15 C 0.39243(14) 0.08411(12) 0.37270(10) 0.0180(4) Uani 1 1 d .
C16 C 0.48207(14) 0.06709(14) 0.42123(10) 0.0231(4) Uani 1 1 d .
H16A H 0.4728 0.078 0.4683 0.035 Uiso 1 1 calc R
H16B H 0.5306 0.1065 0.4101 0.035 Uiso 1 1 calc R
H16C H 0.5011 0.0057 0.4168 0.035 Uiso 1 1 calc R
C17 C 0.39150(13) 0.08564(11) 0.30144(10) 0.0169(4) Uani 1 1 d .
H17 H 0.4486 0.0773 0.2854 0.02 Uiso 1 1 calc R
C18 C 0.31173(14) 0.09864(11) 0.25387(10) 0.0163(4) Uani 1 1 d .
C19 C 0.22408(13) 0.11049(12) 0.27668(9) 0.0160(4) Uani 1 1 d .
O20 O 0.14907(9) 0.11867(9) 0.23163(7) 0.0199(3) Uani 1 1 d .
C21 C 0.25017(13) 0.20079(13) 0.12084(9) 0.0187(4) Uani 1 1 d .
C22 C 0.28072(15) 0.28510(14) 0.14275(12) 0.0312(5) Uani 1 1 d .
H22 H 0.3338 0.2908 0.1776 0.037 Uiso 1 1 calc R
C23 C 0.23561(17) 0.36066(15) 0.11497(13) 0.0367(5) Uani 1 1 d .
H23 H 0.2584 0.4171 0.1304 0.044 Uiso 1 1 calc R
C24 C 0.15756(16) 0.35379(15) 0.06488(11) 0.0319(5) Uani 1 1 d .
H24 H 0.1273 0.4054 0.0451 0.038 Uiso 1 1 calc R
C25 C 0.12405(15) 0.27175(15) 0.04389(11) 0.0288(5) Uani 1 1 d .
H25 H 0.0694 0.2668 0.0104 0.035 Uiso 1 1 calc R
C26 C 0.16947(14) 0.19614(14) 0.07133(10) 0.0235(4) Uani 1 1 d .
H26 H 0.1453 0.14 0.0562 0.028 Uiso 1 1 calc R
C31 C 0.26571(13) -0.00481(13) 0.11935(10) 0.0199(4) Uani 1 1 d .
C32 C 0.24867(15) -0.01734(14) 0.04820(10) 0.0260(4) Uani 1 1 d .
H32 H 0.2581 0.0303 0.019 0.031 Uiso 1 1 calc R
C33 C 0.21830(17) -0.09804(15) 0.01958(12) 0.0324(5) Uani 1 1 d .
H33 H 0.2061 -0.1048 -0.0288 0.039 Uiso 1 1 calc R
C34 C 0.20587(16) -0.16813(15) 0.06116(13) 0.0349(5) Uani 1 1 d .
H34 H 0.1853 -0.2233 0.0415 0.042 Uiso 1 1 calc R
C35 C 0.22331(16) -0.15823(14) 0.13133(12) 0.0308(5) Uani 1 1 d .
H35 H 0.2153 -0.2068 0.16 0.037 Uiso 1 1 calc R
C36 C 0.25255(14) -0.07724(13) 0.16012(11) 0.0233(4) Uani 1 1 d .
H36 H 0.2638 -0.0711 0.2085 0.028 Uiso 1 1 calc R
C41 C 0.43965(14) 0.10574(14) 0.14785(10) 0.0218(4) Uani 1 1 d .
C42 C 0.49479(16) 0.18005(17) 0.16398(13) 0.0369(5) Uani 1 1 d .
H42 H 0.4682 0.2307 0.1812 0.044 Uiso 1 1 calc R
C43 C 0.58709(17) 0.1830(2) 0.15589(14) 0.0458(7) Uani 1 1 d .
H43 H 0.6225 0.2351 0.1672 0.055 Uiso 1 1 calc R
C44 C 0.62759(18) 0.1106(2) 0.13150(15) 0.0474(7) Uani 1 1 d .
H44 H 0.6909 0.1123 0.1258 0.057 Uiso 1 1 calc R
C45 C 0.57586(19) 0.0360(2) 0.11547(17) 0.0555(8) Uani 1 1 d .
H45 H 0.6036 -0.0144 0.0988 0.067 Uiso 1 1 calc R
C46 C 0.48275(17) 0.03314(17) 0.12342(15) 0.0412(6) Uani 1 1 d .
H46 H 0.448 -0.0193 0.112 0.049 Uiso 1 1 calc R
C51 C -0.06768(14) 0.17974(13) 0.16647(10) 0.0233(4) Uani 1 1 d .
H51A H -0.0362 0.174 0.1262 0.028 Uiso 1 1 calc R
H51B H -0.131 0.1553 0.1529 0.028 Uiso 1 1 calc R
C52 C 0.03309(19) 0.34864(17) 0.21836(13) 0.0442(6) Uani 1 1 d .
H52A H 0.0522 0.3278 0.2655 0.066 Uiso 1 1 calc R
H52B H 0.0273 0.413 0.2183 0.066 Uiso 1 1 calc R
H52C H 0.0798 0.3313 0.1908 0.066 Uiso 1 1 calc R
C53 C -0.1656(2) 0.32203(18) 0.24022(14) 0.0453(7) Uani 1 1 d .
H53A H -0.2207 0.2847 0.2276 0.068 Uiso 1 1 calc R
H53B H -0.1841 0.3842 0.2363 0.068 Uiso 1 1 calc R
H53C H -0.1365 0.3093 0.2875 0.068 Uiso 1 1 calc R
C54 C -0.12963(18) 0.35327(16) 0.09767(12) 0.0376(5) Uani 1 1 d .
H54A H -0.0857 0.3464 0.0658 0.056 Uiso 1 1 calc R
H54B H -0.1396 0.4161 0.1053 0.056 Uiso 1 1 calc R
H54C H -0.189 0.3255 0.0783 0.056 Uiso 1 1 calc R
C61 C 0.00845(14) -0.04869(14) 0.24493(10) 0.0244(4) Uani 1 1 d .
H61A H 0.0739 -0.0687 0.2559 0.029 Uiso 1 1 calc R
H61B H -0.0247 -0.0713 0.281 0.029 Uiso 1 1 calc R
C62 C -0.00154(15) -0.03981(15) 0.08884(10) 0.0273(4) Uani 1 1 d .
H62A H -0.0263 0.0203 0.0834 0.041 Uiso 1 1 calc R
H62B H -0.0216 -0.073 0.0465 0.041 Uiso 1 1 calc R
H62C H 0.0666 -0.0377 0.0988 0.041 Uiso 1 1 calc R
C63 C -0.17525(16) -0.07892(16) 0.14606(13) 0.0340(5) Uani 1 1 d .
H63A H -0.2012 -0.1065 0.1833 0.051 Uiso 1 1 calc R
H63B H -0.2028 -0.106 0.1024 0.051 Uiso 1 1 calc R
H63C H -0.1893 -0.0157 0.1447 0.051 Uiso 1 1 calc R
C64 C -0.02454(18) -0.21659(14) 0.15692(12) 0.0358(5) Uani 1 1 d .
H64A H 0.0422 -0.2283 0.1698 0.054 Uiso 1 1 calc R
H64B H -0.0463 -0.2378 0.1102 0.054 Uiso 1 1 calc R
H64C H -0.0583 -0.2472 0.1887 0.054 Uiso 1 1 calc R
C71 C 0.0284(6) -0.0561(3) 0.4544(3) 0.102(2) Uani 1 1 d .
H71 H 0.0479 -0.0956 0.4225 0.122 Uiso 1 1 calc R
C72 C 0.0919(4) -0.0091(4) 0.4969(3) 0.1051(19) Uani 1 1 d .
H72 H 0.1562 -0.015 0.495 0.126 Uiso 1 1 calc R
C73 C 0.0626(5) 0.0476(3) 0.5430(3) 0.1058(16) Uani 1 1 d .
H73 H 0.107 0.081 0.5732 0.127 Uiso 1 1 calc R
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 0 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.31 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C51 In1 C61 127.23(7) .
C51 In1 O20 99.87(7) .
C61 In1 O20 98.24(7) .
C51 In1 N11 117.68(7) .
C61 In1 N11 114.10(6) .
O20 In1 N11 79.93(5) .
C51 In1 N1 93.53(7) .
C61 In1 N1 95.48(7) .
O20 In1 N1 149.08(6) .
N11 In1 N1 69.17(6) .
C18 Si1 C31 110.26(8) .
C18 Si1 C21 109.52(8) .
C31 Si1 C21 113.08(9) .
C18 Si1 C41 107.87(9) .
C31 Si1 C41 106.29(9) .
C21 Si1 C41 109.65(9) .
C51 Si2 C52 110.47(11) .
C51 Si2 C53 112.51(11) .
C52 Si2 C53 108.76(13) .
C51 Si2 C54 108.65(10) .
C52 Si2 C54 110.28(12) .
C53 Si2 C54 106.08(12) .
C61 Si3 C62 111.35(10) .
C61 Si3 C64 111.25(10) .
C62 Si3 C64 109.18(11) .
C61 Si3 C63 110.77(10) .
C62 Si3 C63 107.00(10) .
C64 Si3 C63 107.11(11) .
C2 N1 C10 118.45(19) .
C2 N1 In1 126.83(15) .
C10 N1 In1 113.23(13) .
N1 C2 C3 122.9(2) .
N1 C2 H2 118.6 .
C3 C2 H2 118.6 .
C4 C3 C2 119.1(2) .
C4 C3 H3 120.5 .
C2 C3 H3 120.5 .
C3 C4 C5 120.1(2) .
C3 C4 H4 119.9 .
C5 C4 H4 119.9 .
C4 C5 C10 117.1(2) .
C4 C5 C6 123.9(2) .
C10 C5 C6 119.0(2) .
C7 C6 C5 120.24(19) .
C7 C6 H6 119.9 .
C5 C6 H6 119.9 .
C6 C7 C8 120.9(2) .
C6 C7 H7 119.6 .
C8 C7 H7 119.6 .
C9 C8 C7 120.4(2) .
C9 C8 H8 119.8 .
C7 C8 H8 119.8 .
C8 C9 N11 123.93(18) .
C8 C9 C10 119.33(18) .
N11 C9 C10 116.70(17) .
N1 C10 C5 122.31(19) .
N1 C10 C9 117.76(17) .
C5 C10 C9 119.93(19) .
C12 N11 C9 117.67(16) .
C12 N11 In1 122.52(12) .
C9 N11 In1 118.21(12) .
N11 C12 C13 127.58(17) .
N11 C12 H12 116.2 .
C13 C12 H12 116.2 .
C14 C13 C12 116.60(16) .
C14 C13 C19 119.52(17) .
C12 C13 C19 123.55(17) .
C15 C14 C13 122.71(18) .
C15 C14 H14 118.6 .
C13 C14 H14 118.6 .
C14 C15 C17 117.27(18) .
C14 C15 C16 122.67(18) .
C17 C15 C16 120.05(18) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C18 C17 C15 123.30(18) .
C18 C17 H17 118.4 .
C15 C17 H17 118.4 .
C17 C18 C19 119.59(17) .
C17 C18 Si1 121.90(15) .
C19 C18 Si1 118.51(14) .
O20 C19 C13 123.46(17) .
O20 C19 C18 119.16(16) .
C13 C19 C18 117.36(17) .
C19 O20 In1 127.80(12) .
C22 C21 C26 116.69(18) .
C22 C21 Si1 120.19(15) .
C26 C21 Si1 123.08(15) .
C23 C22 C21 121.8(2) .
C23 C22 H22 119.1 .
C21 C22 H22 119.1 .
C24 C23 C22 120.0(2) .
C24 C23 H23 120 .
C22 C23 H23 120 .
C25 C24 C23 119.5(2) .
C25 C24 H24 120.2 .
C23 C24 H24 120.2 .
C24 C25 C26 120.5(2) .
C24 C25 H25 119.8 .
C26 C25 H25 119.8 .
C25 C26 C21 121.4(2) .
C25 C26 H26 119.3 .
C21 C26 H26 119.3 .
C36 C31 C32 117.21(19) .
C36 C31 Si1 120.12(15) .
C32 C31 Si1 122.47(15) .
C33 C32 C31 121.3(2) .
C33 C32 H32 119.4 .
C31 C32 H32 119.4 .
C34 C33 C32 120.1(2) .
C34 C33 H33 120 .
C32 C33 H33 120 .
C33 C34 C35 120.0(2) .
C33 C34 H34 120 .
C35 C34 H34 120 .
C34 C35 C36 120.1(2) .
C34 C35 H35 120 .
C36 C35 H35 120 .
C35 C36 C31 121.3(2) .
C35 C36 H36 119.3 .
C31 C36 H36 119.3 .
C42 C41 C46 116.2(2) .
C42 C41 Si1 122.68(16) .
C46 C41 Si1 121.07(17) .
C43 C42 C41 122.4(2) .
C43 C42 H42 118.8 .
C41 C42 H42 118.8 .
C44 C43 C42 120.1(3) .
C44 C43 H43 120 .
C42 C43 H43 120 .
C45 C44 C43 119.3(2) .
C45 C44 H44 120.3 .
C43 C44 H44 120.3 .
C44 C45 C46 120.6(3) .
C44 C45 H45 119.7 .
C46 C45 H45 119.7 .
C45 C46 C41 121.3(2) .
C45 C46 H46 119.3 .
C41 C46 H46 119.3 .
Si2 C51 In1 121.37(10) .
Si2 C51 H51A 107 .
In1 C51 H51A 107 .
Si2 C51 H51B 107 .
In1 C51 H51B 107 .
H51A C51 H51B 106.7 .
Si2 C52 H52A 109.5 .
Si2 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
Si2 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
Si2 C53 H53A 109.5 .
Si2 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
Si2 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
Si2 C54 H54A 109.5 .
Si2 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
Si2 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
Si3 C61 In1 112.09(10) .
Si3 C61 H61A 109.2 .
In1 C61 H61A 109.2 .
Si3 C61 H61B 109.2 .
In1 C61 H61B 109.2 .
H61A C61 H61B 107.9 .
Si3 C62 H62A 109.5 .
Si3 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
Si3 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
Si3 C63 H63A 109.5 .
Si3 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
Si3 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
Si3 C64 H64A 109.5 .
Si3 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
Si3 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C73 C71 C72 120.3(5) 3_556
C73 C71 H71 119.8 3_556
C72 C71 H71 119.8 .
C71 C72 C73 119.3(5) .
C71 C72 H72 120.4 .
C73 C72 H72 120.4 .
C71 C73 C72 120.4(6) 3_556
C71 C73 H73 119.8 3_556
C72 C73 H73 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 C51 2.162(2) .
In1 C61 2.170(2) .
In1 O20 2.1977(13) .
In1 N11 2.2661(16) .
In1 N1 2.4712(17) .
Si1 C18 1.8685(19) .
Si1 C31 1.871(2) .
Si1 C21 1.876(2) .
Si1 C41 1.895(2) .
Si2 C51 1.846(2) .
Si2 C52 1.859(3) .
Si2 C53 1.870(2) .
Si2 C54 1.883(2) .
Si3 C61 1.859(2) .
Si3 C62 1.866(2) .
Si3 C64 1.870(2) .
Si3 C63 1.875(2) .
N1 C2 1.325(3) .
N1 C10 1.362(3) .
C2 C3 1.407(3) .
C2 H2 0.95 .
C3 C4 1.358(4) .
C3 H3 0.95 .
C4 C5 1.410(3) .
C4 H4 0.95 .
C5 C10 1.415(3) .
C5 C6 1.418(3) .
C6 C7 1.364(4) .
C6 H6 0.95 .
C7 C8 1.415(3) .
C7 H7 0.95 .
C8 C9 1.377(3) .
C8 H8 0.95 .
C9 N11 1.416(2) .
C9 C10 1.422(3) .
N11 C12 1.302(2) .
C12 C13 1.430(3) .
C12 H12 0.95 .
C13 C14 1.421(3) .
C13 C19 1.433(3) .
C14 C15 1.367(3) .
C14 H14 0.95 .
C15 C17 1.411(3) .
C15 C16 1.508(3) .
C16 H16A 0.98 .
C16 H16B 0.98 .
C16 H16C 0.98 .
C17 C18 1.381(3) .
C17 H17 0.95 .
C18 C19 1.439(3) .
C19 O20 1.295(2) .
C21 C22 1.399(3) .
C21 C26 1.400(3) .
C22 C23 1.388(3) .
C22 H22 0.95 .
C23 C24 1.381(3) .
C23 H23 0.95 .
C24 C25 1.375(3) .
C24 H24 0.95 .
C25 C26 1.388(3) .
C25 H25 0.95 .
C26 H26 0.95 .
C31 C36 1.396(3) .
C31 C32 1.403(3) .
C32 C33 1.389(3) .
C32 H32 0.95 .
C33 C34 1.376(3) .
C33 H33 0.95 .
C34 C35 1.379(3) .
C34 H34 0.95 .
C35 C36 1.390(3) .
C35 H35 0.95 .
C36 H36 0.95 .
C41 C42 1.390(3) .
C41 C46 1.395(3) .
C42 C43 1.384(3) .
C42 H42 0.95 .
C43 C44 1.373(4) .
C43 H43 0.95 .
C44 C45 1.367(4) .
C44 H44 0.95 .
C45 C46 1.395(3) .
C45 H45 0.95 .
C46 H46 0.95 .
C51 H51A 0.99 .
C51 H51B 0.99 .
C52 H52A 0.98 .
C52 H52B 0.98 .
C52 H52C 0.98 .
C53 H53A 0.98 .
C53 H53B 0.98 .
C53 H53C 0.98 .
C54 H54A 0.98 .
C54 H54B 0.98 .
C54 H54C 0.98 .
C61 H61A 0.99 .
C61 H61B 0.99 .
C62 H62A 0.98 .
C62 H62B 0.98 .
C62 H62C 0.98 .
C63 H63A 0.98 .
C63 H63B 0.98 .
C63 H63C 0.98 .
C64 H64A 0.98 .
C64 H64B 0.98 .
C64 H64C 0.98 .
C71 C73 1.343(8) 3_556
C71 C72 1.346(7) .
C71 H71 0.95 .
C72 C73 1.375(7) .
C72 H72 0.95 .
C73 C71 1.343(8) 3_556
C73 H73 0.95 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C51 In1 N1 C2 64.57(19) . .
C61 In1 N1 C2 -63.37(19) . .
O20 In1 N1 C2 -179.51(16) . .
N11 In1 N1 C2 -177.1(2) . .
C51 In1 N1 C10 -101.15(14) . .
C61 In1 N1 C10 130.90(14) . .
O20 In1 N1 C10 14.8(2) . .
N11 In1 N1 C10 17.18(13) . .
C10 N1 C2 C3 -1.4(3) . .
In1 N1 C2 C3 -166.47(18) . .
N1 C2 C3 C4 2.1(4) . .
C2 C3 C4 C5 -0.5(4) . .
C3 C4 C5 C10 -1.6(3) . .
C3 C4 C5 C6 178.3(2) . .
C4 C5 C6 C7 -178.2(2) . .
C10 C5 C6 C7 1.7(3) . .
C5 C6 C7 C8 -2.4(4) . .
C6 C7 C8 C9 -0.7(4) . .
C7 C8 C9 N11 -178.20(19) . .
C7 C8 C9 C10 4.4(3) . .
C2 N1 C10 C5 -0.9(3) . .
In1 N1 C10 C5 166.12(15) . .
C2 N1 C10 C9 179.55(19) . .
In1 N1 C10 C9 -13.4(2) . .
C4 C5 C10 N1 2.4(3) . .
C6 C5 C10 N1 -177.5(2) . .
C4 C5 C10 C9 -178.08(19) . .
C6 C5 C10 C9 2.0(3) . .
C8 C9 C10 N1 174.53(19) . .
N11 C9 C10 N1 -3.1(3) . .
C8 C9 C10 C5 -5.0(3) . .
N11 C9 C10 C5 177.38(17) . .
C8 C9 N11 C12 36.8(3) . .
C10 C9 N11 C12 -145.67(18) . .
C8 C9 N11 In1 -157.20(16) . .
C10 C9 N11 In1 20.3(2) . .
C51 In1 N11 C12 -131.27(15) . .
C61 In1 N11 C12 59.26(16) . .
O20 In1 N11 C12 -35.33(15) . .
N1 In1 N11 C12 145.92(16) . .
C51 In1 N11 C9 63.49(15) . .
C61 In1 N11 C9 -105.98(14) . .
O20 In1 N11 C9 159.43(14) . .
N1 In1 N11 C9 -19.31(13) . .
C9 N11 C12 C13 -173.06(18) . .
In1 N11 C12 C13 21.6(3) . .
N11 C12 C13 C14 -176.48(18) . .
N11 C12 C13 C19 10.2(3) . .
C12 C13 C14 C15 -171.93(17) . .
C19 C13 C14 C15 1.7(3) . .
C13 C14 C15 C17 2.4(3) . .
C13 C14 C15 C16 -178.95(17) . .
C14 C15 C17 C18 -2.9(3) . .
C16 C15 C17 C18 178.35(17) . .
C15 C17 C18 C19 -0.7(3) . .
C15 C17 C18 Si1 179.76(14) . .
C31 Si1 C18 C17 104.42(16) . .
C21 Si1 C18 C17 -130.54(15) . .
C41 Si1 C18 C17 -11.25(17) . .
C31 Si1 C18 C19 -75.17(15) . .
C21 Si1 C18 C19 49.87(16) . .
C41 Si1 C18 C19 169.16(14) . .
C14 C13 C19 O20 176.49(17) . .
C12 C13 C19 O20 -10.3(3) . .
C14 C13 C19 C18 -5.2(3) . .
C12 C13 C19 C18 167.98(17) . .
C17 C18 C19 O20 -176.92(16) . .
Si1 C18 C19 O20 2.7(2) . .
C17 C18 C19 C13 4.7(2) . .
Si1 C18 C19 C13 -175.71(13) . .
C13 C19 O20 In1 -23.6(3) . .
C18 C19 O20 In1 158.11(12) . .
C51 In1 O20 C19 154.53(15) . .
C61 In1 O20 C19 -75.25(16) . .
N11 In1 O20 C19 37.91(15) . .
N1 In1 O20 C19 40.2(2) . .
C18 Si1 C21 C22 60.22(19) . .
C31 Si1 C21 C22 -176.39(16) . .
C41 Si1 C21 C22 -57.96(19) . .
C18 Si1 C21 C26 -117.24(16) . .
C31 Si1 C21 C26 6.15(19) . .
C41 Si1 C21 C26 124.57(16) . .
C26 C21 C22 C23 -2.5(3) . .
Si1 C21 C22 C23 179.89(19) . .
C21 C22 C23 C24 0.9(4) . .
C22 C23 C24 C25 1.3(4) . .
C23 C24 C25 C26 -1.7(3) . .
C24 C25 C26 C21 0.0(3) . .
C22 C21 C26 C25 2.1(3) . .
Si1 C21 C26 C25 179.61(16) . .
C18 Si1 C31 C36 -12.96(19) . .
C21 Si1 C31 C36 -135.94(16) . .
C41 Si1 C31 C36 103.70(17) . .
C18 Si1 C31 C32 172.28(16) . .
C21 Si1 C31 C32 49.30(19) . .
C41 Si1 C31 C32 -71.06(18) . .
C36 C31 C32 C33 1.2(3) . .
Si1 C31 C32 C33 176.08(17) . .
C31 C32 C33 C34 -1.1(3) . .
C32 C33 C34 C35 0.2(4) . .
C33 C34 C35 C36 0.6(3) . .
C34 C35 C36 C31 -0.6(3) . .
C32 C31 C36 C35 -0.3(3) . .
Si1 C31 C36 C35 -175.36(16) . .
C18 Si1 C41 C42 -69.9(2) . .
C31 Si1 C41 C42 171.84(18) . .
C21 Si1 C41 C42 49.3(2) . .
C18 Si1 C41 C46 108.58(19) . .
C31 Si1 C41 C46 -9.7(2) . .
C21 Si1 C41 C46 -132.22(19) . .
C46 C41 C42 C43 0.6(4) . .
Si1 C41 C42 C43 179.1(2) . .
C41 C42 C43 C44 -0.4(4) . .
C42 C43 C44 C45 -0.1(4) . .
C43 C44 C45 C46 0.3(5) . .
C44 C45 C46 C41 0.0(5) . .
C42 C41 C46 C45 -0.4(4) . .
Si1 C41 C46 C45 -179.0(2) . .
C52 Si2 C51 In1 49.65(16) . .
C53 Si2 C51 In1 -72.10(16) . .
C54 Si2 C51 In1 170.74(12) . .
C61 In1 C51 Si2 168.80(10) . .
O20 In1 C51 Si2 -82.85(12) . .
N11 In1 C51 Si2 0.89(15) . .
N1 In1 C51 Si2 69.18(12) . .
C62 Si3 C61 In1 48.41(13) . .
C64 Si3 C61 In1 170.44(11) . .
C63 Si3 C61 In1 -70.54(13) . .
C51 In1 C61 Si3 8.40(15) . .
O20 In1 C61 Si3 -100.72(10) . .
N11 In1 C61 Si3 176.67(8) . .
N1 In1 C61 Si3 107.06(10) . .
C73 C71 C72 C73 0.1(7) 3_556 .
C71 C72 C73 C71 -0.1(7) . 3_556
