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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_4new_skp023
_database_code_depnum_ccdc_archive 'CCDC 1541874'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H38 N2 Si Te'
_chemical_formula_sum            'C25 H38 N2 Si Te'
_chemical_formula_weight         522.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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                   19.819(4)
_cell_length_b                   8.7613(18)
_cell_length_c                   29.812(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.69(3)
_cell_angle_gamma                90
_cell_volume                     5174.4(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17760
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      1.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.7870
_exptl_absorpt_correction_T_min  0.4585
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19259
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.067
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7590
_reflns_number_total             10010
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         10010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      0.898
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0608
_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 Aromatic/amide H refined with riding coordinates:
 C42(H42), C38(H38), C40(H40), C17(H17), C41(H41), C13(H13), C39(H39),
 C16(H16), C15(H15), C14(H14)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C6(H6A,H6B,H6C), C46(H46A,H46B,
 H46C), C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C50(H50A,H50B,H50C), C48(H48A,
 H48B,H48C), C7(H7A,H7B,H7C), C44(H44A,H44B,H44C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C49(H49A,H49B,H49C), C20(H20A,H20B,H20C), C32(H32A,H32B,
 H32C), C45(H45A,H45B,H45C), C35(H35A,H35B,H35C), C10(H10A,H10B,H10C), C34(H34A,
 H34B,H34C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_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
Te1 Te 0.99865(2) 0.76641(2) 0.73197(2) 0.01508(5) Uani 1 1 d . . . . .
Te2 Te 0.68747(2) -0.11775(2) 0.50287(2) 0.02675(6) Uani 1 1 d . . . . .
Si1 Si 0.95082(3) 0.60737(9) 0.67539(2) 0.01119(16) Uani 1 1 d . . . . .
Si2 Si 0.68648(4) 0.06500(9) 0.44474(3) 0.01352(17) Uani 1 1 d . . . . .
N1 N 0.91217(10) 0.4292(3) 0.69364(7) 0.0118(5) Uani 1 1 d . . . . .
N3 N 0.61993(10) 0.0576(3) 0.40137(7) 0.0136(5) Uani 1 1 d . . . . .
N4 N 0.63119(10) 0.2294(3) 0.45263(7) 0.0127(5) Uani 1 1 d . . . . .
N2 N 0.86020(10) 0.6153(3) 0.66079(7) 0.0118(5) Uani 1 1 d . . . . .
C11 C 0.85152(13) 0.4761(3) 0.67790(8) 0.0121(6) Uani 1 1 d . . . . .
C36 C 0.59189(13) 0.1845(3) 0.41745(9) 0.0143(6) Uani 1 1 d . . . . .
C30 C 0.76064(13) 0.2539(3) 0.38559(10) 0.0188(7) Uani 1 1 d . . . . .
C1 C 1.00110(13) 0.5758(3) 0.62194(9) 0.0145(6) Uani 1 1 d . . . . .
C19 C 1.00503(13) 0.2793(3) 0.72472(10) 0.0216(7) Uani 1 1 d . . . . .
H19A H 1.014413 0.232431 0.695716 0.032 Uiso 1 1 calc GR . . . .
H19B H 1.019588 0.210238 0.748989 0.032 Uiso 1 1 calc GR . . . .
H19C H 1.029639 0.375975 0.727632 0.032 Uiso 1 1 calc GR . . . .
C22 C 0.80951(12) 0.7161(3) 0.63758(9) 0.0136(6) Uani 1 1 d . . . . .
C37 C 0.53107(12) 0.2659(3) 0.39987(9) 0.0137(6) Uani 1 1 d . . . . .
C23 C 0.84509(14) 0.8666(3) 0.62827(10) 0.0229(7) Uani 1 1 d . . . . .
H23A H 0.862345 0.910416 0.656597 0.034 Uiso 1 1 calc GR . . . .
H23B H 0.813061 0.937820 0.613866 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.882728 0.848361 0.608360 0.034 Uiso 1 1 calc GR . . . .
C29 C 0.77497(13) 0.1992(4) 0.34464(10) 0.0208(7) Uani 1 1 d . . . . .
C2 C 0.99632(13) 0.7226(3) 0.59514(9) 0.0168(6) Uani 1 1 d . . . . .
C6 C 1.07469(12) 0.5327(3) 0.63443(9) 0.0193(7) Uani 1 1 d . . . . .
H6A H 1.094965 0.612710 0.653434 0.029 Uiso 1 1 calc GR . . . .
H6B H 1.100427 0.522346 0.607032 0.029 Uiso 1 1 calc GR . . . .
H6C H 1.075459 0.435625 0.650777 0.029 Uiso 1 1 calc GR . . . .
C46 C 0.68221(13) 0.3628(4) 0.51602(9) 0.0242(7) Uani 1 1 d . . . . .
H46A H 0.703444 0.264909 0.523808 0.036 Uiso 1 1 calc GR . . . .
H46B H 0.673743 0.420115 0.543513 0.036 Uiso 1 1 calc GR . . . .
H46C H 0.712279 0.421734 0.497093 0.036 Uiso 1 1 calc GR . . . .
C4 C 0.94382(13) 0.5330(4) 0.55390(10) 0.0233(7) Uani 1 1 d . . . . .
C5 C 0.96728(13) 0.4609(4) 0.59087(10) 0.0196(7) Uani 1 1 d . . . . .
C27 C 0.79541(13) -0.0053(3) 0.39129(10) 0.0196(7) Uani 1 1 d . . . . .
C42 C 0.53980(14) 0.3788(3) 0.36706(9) 0.0175(6) Uani 1 1 d . . . . .
H42 H 0.583031 0.395570 0.355035 0.021 Uiso 1 1 calc R . . . .
C26 C 0.77021(13) 0.1274(3) 0.41954(9) 0.0140(6) Uani 1 1 d . . . . .
C18 C 0.92912(13) 0.3094(3) 0.72758(10) 0.0183(7) Uani 1 1 d . . . . .
C38 C 0.46703(13) 0.2400(3) 0.41609(9) 0.0177(6) Uani 1 1 d . . . . .
H38 H 0.460377 0.161894 0.437627 0.021 Uiso 1 1 calc R . . . .
C12 C 0.78771(13) 0.3859(3) 0.67732(9) 0.0140(6) Uani 1 1 d . . . . .
C31 C 0.82062(13) 0.1683(4) 0.45816(9) 0.0218(7) Uani 1 1 d . . . . .
H31A H 0.804113 0.257571 0.474315 0.033 Uiso 1 1 calc GR . . . .
H31B H 0.864752 0.191478 0.445830 0.033 Uiso 1 1 calc GR . . . .
H31C H 0.824998 0.081683 0.478852 0.033 Uiso 1 1 calc GR . . . .
C40 C 0.42239(14) 0.4395(3) 0.36909(10) 0.0233(7) Uani 1 1 d . . . . .
H40 H 0.384971 0.498800 0.358722 0.028 Uiso 1 1 calc R . . . .
C17 C 0.77417(14) 0.2893(3) 0.64094(10) 0.0200(7) Uani 1 1 d . . . . .
H17 H 0.805076 0.283479 0.617245 0.024 Uiso 1 1 calc R . . . .
C47 C 0.59685(13) -0.0422(3) 0.36315(9) 0.0164(6) Uani 1 1 d . . . . .
C3 C 0.96144(13) 0.6953(4) 0.55611(9) 0.0222(7) Uani 1 1 d . . . . .
C41 C 0.48498(14) 0.4656(3) 0.35233(9) 0.0217(7) Uani 1 1 d . . . . .
H41 H 0.490841 0.543360 0.330571 0.026 Uiso 1 1 calc R . . . .
C13 C 0.74248(13) 0.3950(4) 0.71169(10) 0.0218(7) Uani 1 1 d . . . . .
H13 H 0.751113 0.461063 0.736459 0.026 Uiso 1 1 calc R . . . .
C39 C 0.41328(14) 0.3272(4) 0.40104(9) 0.0221(7) Uani 1 1 d . . . . .
H39 H 0.369748 0.310286 0.412591 0.027 Uiso 1 1 calc R . . . .
C21 C 0.91316(14) 0.3702(4) 0.77402(9) 0.0238(7) Uani 1 1 d . . . . .
H21A H 0.938294 0.464947 0.779647 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.926285 0.294260 0.796780 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.864644 0.390484 0.775468 0.036 Uiso 1 1 calc GR . . . .
C43 C 0.61504(13) 0.3338(3) 0.49039(9) 0.0187(7) Uani 1 1 d . . . . .
C50 C 0.63936(14) -0.1872(3) 0.36606(10) 0.0252(7) Uani 1 1 d . . . . .
H50A H 0.687189 -0.160862 0.363780 0.038 Uiso 1 1 calc GR . . . .
H50B H 0.626019 -0.256040 0.341438 0.038 Uiso 1 1 calc GR . . . .
H50C H 0.632184 -0.238003 0.394820 0.038 Uiso 1 1 calc GR . . . .
C48 C 0.52263(13) -0.0866(3) 0.36796(10) 0.0238(7) Uani 1 1 d . . . . .
H48A H 0.516065 -0.128078 0.398047 0.036 Uiso 1 1 calc GR . . . .
H48B H 0.510220 -0.163902 0.345437 0.036 Uiso 1 1 calc GR . . . .
H48C H 0.494122 0.003849 0.363472 0.036 Uiso 1 1 calc GR . . . .
C7 C 1.02610(14) 0.8717(3) 0.61039(10) 0.0221(7) Uani 1 1 d . . . . .
H7A H 0.996107 0.920125 0.631728 0.033 Uiso 1 1 calc GR . . . .
H7B H 1.031338 0.938810 0.584427 0.033 Uiso 1 1 calc GR . . . .
H7C H 1.070332 0.853650 0.624989 0.033 Uiso 1 1 calc GR . . . .
C28 C 0.79591(13) 0.0398(4) 0.34789(10) 0.0228(7) Uani 1 1 d . . . . .
C44 C 0.58622(14) 0.4871(3) 0.47383(10) 0.0227(7) Uani 1 1 d . . . . .
H44A H 0.615540 0.529704 0.451087 0.034 Uiso 1 1 calc GR . . . .
H44B H 0.583865 0.558064 0.499139 0.034 Uiso 1 1 calc GR . . . .
H44C H 0.540843 0.471253 0.460699 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.74998(13) 0.7494(4) 0.66784(10) 0.0241(7) Uani 1 1 d . . . . .
H24A H 0.725355 0.654628 0.673405 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.719598 0.823255 0.653017 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.766953 0.791749 0.696439 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.78402(14) 0.6451(3) 0.59370(9) 0.0202(7) Uani 1 1 d . . . . .
H25A H 0.822532 0.613668 0.576016 0.030 Uiso 1 1 calc GR . . . .
H25B H 0.756961 0.720141 0.576706 0.030 Uiso 1 1 calc GR . . . .
H25C H 0.756133 0.555815 0.600123 0.030 Uiso 1 1 calc GR . . . .
C49 C 0.60738(14) 0.0384(4) 0.31870(9) 0.0228(7) Uani 1 1 d . . . . .
H49A H 0.579082 0.130028 0.316966 0.034 Uiso 1 1 calc GR . . . .
H49B H 0.594905 -0.030472 0.293906 0.034 Uiso 1 1 calc GR . . . .
H49C H 0.654924 0.067453 0.316595 0.034 Uiso 1 1 calc GR . . . .
C20 C 0.89146(14) 0.1601(3) 0.71833(11) 0.0271(8) Uani 1 1 d . . . . .
H20A H 0.843391 0.174250 0.723963 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.909843 0.080040 0.738118 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.896958 0.130264 0.686969 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.82043(14) -0.1531(4) 0.41004(10) 0.0275(8) Uani 1 1 d . . . . .
H32A H 0.859559 -0.134491 0.430160 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.833638 -0.220086 0.385469 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.784561 -0.202063 0.426814 0.041 Uiso 1 1 calc GR . . . .
C45 C 0.56627(14) 0.2544(4) 0.52148(10) 0.0247(7) Uani 1 1 d . . . . .
H45A H 0.523655 0.233752 0.505097 0.037 Uiso 1 1 calc GR . . . .
H45B H 0.557725 0.320521 0.547224 0.037 Uiso 1 1 calc GR . . . .
H45C H 0.586116 0.158060 0.532093 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.71632(14) 0.2023(3) 0.63918(11) 0.0279(8) Uani 1 1 d . . . . .
H16 H 0.707238 0.136618 0.614380 0.033 Uiso 1 1 calc R . . . .
C15 C 0.67124(15) 0.2114(4) 0.67396(12) 0.0333(9) Uani 1 1 d . . . . .
H15 H 0.631284 0.151447 0.672942 0.040 Uiso 1 1 calc R . . . .
C35 C 0.74414(14) 0.4157(3) 0.39752(11) 0.0287(8) Uani 1 1 d . . . . .
H35A H 0.751399 0.481801 0.371587 0.043 Uiso 1 1 calc GR . . . .
H35B H 0.773414 0.448791 0.422749 0.043 Uiso 1 1 calc GR . . . .
H35C H 0.696842 0.422235 0.406025 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.96739(15) 0.2920(3) 0.59940(11) 0.0280(8) Uani 1 1 d . . . . .
H10A H 1.014013 0.256204 0.603500 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.945895 0.239353 0.573735 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.942348 0.270244 0.626520 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.68420(14) 0.3063(4) 0.70962(11) 0.0294(8) Uani 1 1 d . . . . .
H14 H 0.653111 0.311684 0.733223 0.035 Uiso 1 1 calc R . . . .
C34 C 0.77245(16) 0.2847(4) 0.30080(10) 0.0361(9) Uani 1 1 d . . . . .
H34A H 0.739403 0.236480 0.280212 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.817094 0.282490 0.287525 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.759221 0.390792 0.306128 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.90681(15) 0.4654(4) 0.51379(10) 0.0391(10) Uani 1 1 d . . . . .
H9A H 0.934698 0.474715 0.487329 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.864177 0.520027 0.508488 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.897464 0.357337 0.519454 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.94216(16) 0.8071(4) 0.52002(10) 0.0361(9) Uani 1 1 d . . . . .
H8A H 0.893054 0.820535 0.518997 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.956797 0.768626 0.491013 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.964018 0.905366 0.526421 0.054 Uiso 1 1 calc GR . . . .
C33 C 0.81796(16) -0.0503(4) 0.30809(10) 0.0377(9) Uani 1 1 d . . . . .
H33A H 0.782114 -0.048961 0.284733 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.827128 -0.155955 0.317210 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.859029 -0.004928 0.296336 0.057 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
Te1 Si1 2.3645(9) . ?
Te2 Si2 2.3590(9) . ?
Si1 N1 1.829(2) . ?
Si1 N2 1.837(2) . ?
Si1 C1 1.924(3) . ?
Si2 N3 1.821(2) . ?
Si2 N4 1.829(2) . ?
Si2 C26 1.921(3) . ?
N1 C11 1.342(3) . ?
N1 C18 1.489(3) . ?
N3 C36 1.338(3) . ?
N3 C47 1.497(3) . ?
N4 C36 1.347(3) . ?
N4 C43 1.493(3) . ?
N2 C11 1.335(3) . ?
N2 C22 1.492(3) . ?
C11 C12 1.491(4) . ?
C36 C37 1.483(4) . ?
C30 C29 1.350(4) . ?
C30 C26 1.509(4) . ?
C30 C35 1.500(4) . ?
C1 C2 1.516(4) . ?
C1 C6 1.541(3) . ?
C1 C5 1.511(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.532(4) . ?
C22 C23 1.525(4) . ?
C22 C24 1.535(4) . ?
C22 C25 1.521(4) . ?
C37 C42 1.405(4) . ?
C37 C38 1.390(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 C28 1.459(4) . ?
C29 C34 1.506(4) . ?
C2 C3 1.357(4) . ?
C2 C7 1.498(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C43 1.536(3) . ?
C4 C5 1.341(4) . ?
C4 C3 1.465(4) . ?
C4 C9 1.506(4) . ?
C5 C10 1.501(4) . ?
C27 C26 1.528(4) . ?
C27 C28 1.353(4) . ?
C27 C32 1.490(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(4) . ?
C26 C31 1.544(3) . ?
C18 C21 1.525(4) . ?
C18 C20 1.527(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(4) . ?
C12 C17 1.395(4) . ?
C12 C13 1.384(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.370(4) . ?
C40 C39 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.376(4) . ?
C47 C50 1.526(4) . ?
C47 C48 1.532(4) . ?
C47 C49 1.521(4) . ?
C3 C8 1.496(4) . ?
C41 H41 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.392(4) . ?
C39 H39 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 C44 1.535(4) . ?
C43 C45 1.527(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28 C33 1.501(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.368(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
N1 Si1 Te1 116.97(7) . . ?
N1 Si1 N2 71.80(10) . . ?
N1 Si1 C1 110.80(11) . . ?
N2 Si1 Te1 121.01(8) . . ?
N2 Si1 C1 109.63(11) . . ?
C1 Si1 Te1 117.97(8) . . ?
N3 Si2 Te2 119.18(8) . . ?
N3 Si2 N4 72.26(10) . . ?
N3 Si2 C26 110.39(11) . . ?
N4 Si2 Te2 115.60(8) . . ?
N4 Si2 C26 110.71(11) . . ?
C26 Si2 Te2 119.47(9) . . ?
C11 N1 Si1 90.76(17) . . ?
C11 N1 C18 129.4(2) . . ?
C18 N1 Si1 135.68(17) . . ?
C36 N3 Si2 90.91(17) . . ?
C36 N3 C47 129.6(2) . . ?
C47 N3 Si2 139.46(18) . . ?
C36 N4 Si2 90.27(17) . . ?
C36 N4 C43 129.4(2) . . ?
C43 N4 Si2 136.25(17) . . ?
C11 N2 Si1 90.62(16) . . ?
C11 N2 C22 128.7(2) . . ?
C22 N2 Si1 140.60(18) . . ?
N1 C11 C12 126.3(3) . . ?
N2 C11 N1 106.8(2) . . ?
N2 C11 C12 126.8(2) . . ?
N3 C36 N4 106.6(2) . . ?
N3 C36 C37 127.9(2) . . ?
N4 C36 C37 125.5(3) . . ?
C29 C30 C26 108.7(3) . . ?
C29 C30 C35 127.1(3) . . ?
C35 C30 C26 124.0(3) . . ?
C2 C1 Si1 106.77(18) . . ?
C2 C1 C6 112.3(2) . . ?
C6 C1 Si1 110.16(18) . . ?
C5 C1 Si1 111.86(18) . . ?
C5 C1 C2 102.9(2) . . ?
C5 C1 C6 112.6(2) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
N2 C22 C23 106.7(2) . . ?
N2 C22 C24 111.0(2) . . ?
N2 C22 C25 111.1(2) . . ?
C23 C22 C24 108.1(2) . . ?
C25 C22 C23 109.9(2) . . ?
C25 C22 C24 110.0(2) . . ?
C42 C37 C36 118.0(2) . . ?
C38 C37 C36 122.6(3) . . ?
C38 C37 C42 119.3(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C29 C28 110.3(3) . . ?
C30 C29 C34 127.3(3) . . ?
C28 C29 C34 122.4(3) . . ?
C3 C2 C1 108.9(3) . . ?
C3 C2 C7 126.9(3) . . ?
C7 C2 C1 124.2(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
C5 C4 C3 110.1(3) . . ?
C5 C4 C9 128.0(3) . . ?
C3 C4 C9 121.8(3) . . ?
C4 C5 C1 109.1(3) . . ?
C4 C5 C10 127.0(3) . . ?
C10 C5 C1 123.6(3) . . ?
C28 C27 C26 108.5(3) . . ?
C28 C27 C32 126.9(3) . . ?
C32 C27 C26 124.4(2) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.7(3) . . ?
C41 C42 H42 120.2 . . ?
C30 C26 Si2 112.24(18) . . ?
C30 C26 C27 103.0(2) . . ?
C30 C26 C31 113.3(2) . . ?
C27 C26 Si2 107.40(19) . . ?
C27 C26 C31 111.9(2) . . ?
C31 C26 Si2 108.77(18) . . ?
N1 C18 C19 106.6(2) . . ?
N1 C18 C21 108.8(2) . . ?
N1 C18 C20 112.4(2) . . ?
C21 C18 C19 109.9(2) . . ?
C21 C18 C20 110.5(3) . . ?
C20 C18 C19 108.6(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C17 C12 C11 118.3(3) . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 C17 119.8(3) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C39 C40 H40 119.8 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
N3 C47 C50 106.7(2) . . ?
N3 C47 C48 110.5(2) . . ?
N3 C47 C49 110.2(2) . . ?
C50 C47 C48 108.3(2) . . ?
C49 C47 C50 110.3(2) . . ?
C49 C47 C48 110.8(2) . . ?
C2 C3 C4 108.9(3) . . ?
C2 C3 C8 127.8(3) . . ?
C4 C3 C8 123.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C43 C46 105.9(2) . . ?
N4 C43 C44 112.3(2) . . ?
N4 C43 C45 109.4(2) . . ?
C44 C43 C46 108.9(2) . . ?
C45 C43 C46 109.1(2) . . ?
C45 C43 C44 111.0(2) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C29 C28 C33 122.7(3) . . ?
C27 C28 C29 109.4(3) . . ?
C27 C28 C33 127.8(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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

data_1-skm045
_database_code_depnum_ccdc_archive 'CCDC 1531730'
_audit_update_record             
;
2017-02-08 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
# start Validation Reply Form
_vrf_PLAT112_1-skm045            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        n        100 %Fit  
RESPONSE: ADDSYM Exact not
;
_vrf_PLAT113_1-skm045            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/a Check 
RESPONSE: Rint in the monoclinic system is >13%
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H41 B N2 Si'
_chemical_formula_sum            'C25 H41 B N2 Si'
_chemical_formula_weight         408.50
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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                   11.7919(6)
_cell_length_b                   15.7103(7)
_cell_length_c                   16.4582(8)
_cell_angle_alpha                113.744(4)
_cell_angle_beta                 90.039(4)
_cell_angle_gamma                111.221(4)
_cell_volume                     2563.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15656
_cell_measurement_temperature    210
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      1.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.467
_exptl_crystal_size_min          0.416
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22913
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.156
_diffrn_reflns_theta_min         1.372
_diffrn_ambient_temperature      210
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_type              ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6226
_reflns_number_total             9049
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      0.993
_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)+(0.0854P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1324
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), B1(H1A,H1B,H1C),
  C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 B2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_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
Si1 Si 1.18712(4) 0.72935(4) 0.97784(3) 0.03594(14) Uani 1 1 d . . . . .
N1 N 1.07431(13) 0.75384(11) 1.05144(10) 0.0368(3) Uani 1 1 d . . . . .
N2 N 1.03846(13) 0.68092(11) 0.90655(10) 0.0381(4) Uani 1 1 d . . . . .
C1 C 1.29575(17) 0.85512(14) 0.97605(13) 0.0428(4) Uani 1 1 d . . . . .
C2 C 1.22833(18) 0.91900(14) 0.97269(13) 0.0432(5) Uani 1 1 d . . . . .
C3 C 1.22451(18) 0.91863(14) 0.89088(13) 0.0450(5) Uani 1 1 d . . . . .
C4 C 1.29001(18) 0.85925(16) 0.83621(14) 0.0493(5) Uani 1 1 d . . . . .
C5 C 1.33551(17) 0.82421(16) 0.88528(14) 0.0488(5) Uani 1 1 d . . . . .
C6 C 1.4046(2) 0.90901(18) 1.05509(16) 0.0652(6) Uani 1 1 d . . . . .
H6A H 1.375652 0.934837 1.111497 0.098 Uiso 1 1 calc GR . . . .
H6B H 1.467956 0.964733 1.048372 0.098 Uiso 1 1 calc GR . . . .
H6C H 1.438750 0.861327 1.055070 0.098 Uiso 1 1 calc GR . . . .
C7 C 1.1774(2) 0.97590(16) 1.04971(14) 0.0623(6) Uani 1 1 d . . . . .
H7A H 1.101481 0.929105 1.056282 0.093 Uiso 1 1 calc GR . . . .
H7B H 1.160542 1.026319 1.037979 0.093 Uiso 1 1 calc GR . . . .
H7C H 1.237093 1.009123 1.104733 0.093 Uiso 1 1 calc GR . . . .
C8 C 1.1635(2) 0.97072(18) 0.85744(16) 0.0620(6) Uani 1 1 d . . . . .
H8A H 1.114687 0.996671 0.900708 0.093 Uiso 1 1 calc GR . . . .
H8B H 1.110231 0.922653 0.799914 0.093 Uiso 1 1 calc GR . . . .
H8C H 1.226281 1.026299 0.850197 0.093 Uiso 1 1 calc GR . . . .
C9 C 1.3048(3) 0.8448(2) 0.74153(16) 0.0758(8) Uani 1 1 d . . . . .
H9A H 1.225785 0.826527 0.707460 0.114 Uiso 1 1 calc GR . . . .
H9B H 1.334305 0.791302 0.713371 0.114 Uiso 1 1 calc GR . . . .
H9C H 1.363897 0.907328 0.742587 0.114 Uiso 1 1 calc GR . . . .
C10 C 1.4205(2) 0.7698(2) 0.86029(18) 0.0716(7) Uani 1 1 d . . . . .
H10A H 1.505340 0.818256 0.883739 0.107 Uiso 1 1 calc GR . . . .
H10B H 1.409484 0.734511 0.795207 0.107 Uiso 1 1 calc GR . . . .
H10C H 1.401781 0.721223 0.885743 0.107 Uiso 1 1 calc GR . . . .
C11 C 0.98479(16) 0.70535(13) 0.97928(13) 0.0365(4) Uani 1 1 d . . . . .
C12 C 0.85198(17) 0.68667(15) 0.98102(14) 0.0452(5) Uani 1 1 d . . . . .
C13 C 0.8096(2) 0.75563(17) 0.97451(16) 0.0580(6) Uani 1 1 d . . . . .
H13 H 0.863551 0.811329 0.966117 0.070 Uiso 1 1 calc R . . . .
C14 C 0.6883(2) 0.7424(2) 0.98035(18) 0.0790(8) Uani 1 1 d . . . . .
H14 H 0.659590 0.789313 0.976149 0.095 Uiso 1 1 calc R . . . .
C15 C 0.6093(2) 0.6609(3) 0.9923(2) 0.0892(9) Uani 1 1 d . . . . .
H15 H 0.526559 0.651883 0.996209 0.107 Uiso 1 1 calc R . . . .
C16 C 0.6512(2) 0.5929(2) 0.9985(2) 0.0870(8) Uani 1 1 d . . . . .
H16 H 0.596731 0.537488 1.006992 0.104 Uiso 1 1 calc R . . . .
C17 C 0.77170(19) 0.60399(18) 0.99260(17) 0.0631(6) Uani 1 1 d . . . . .
H17 H 0.799269 0.556323 0.996338 0.076 Uiso 1 1 calc R . . . .
C18 C 1.06611(18) 0.77490(15) 1.14733(13) 0.0461(5) Uani 1 1 d . . . . .
C19 C 1.1970(2) 0.84125(18) 1.19958(14) 0.0595(6) Uani 1 1 d . . . . .
H19A H 1.252053 0.808468 1.172797 0.089 Uiso 1 1 calc GR . . . .
H19B H 1.198547 0.851229 1.261757 0.089 Uiso 1 1 calc GR . . . .
H19C H 1.223704 0.906310 1.197451 0.089 Uiso 1 1 calc GR . . . .
C20 C 1.0216(2) 0.67605(17) 1.15831(15) 0.0607(6) Uani 1 1 d . . . . .
H20A H 0.936838 0.634389 1.127651 0.091 Uiso 1 1 calc GR . . . .
H20B H 1.026072 0.691510 1.221829 0.091 Uiso 1 1 calc GR . . . .
H20C H 1.073587 0.639784 1.132376 0.091 Uiso 1 1 calc GR . . . .
C21 C 0.9813(2) 0.83134(18) 1.18437(15) 0.0627(6) Uani 1 1 d . . . . .
H21A H 1.008832 0.892491 1.175272 0.094 Uiso 1 1 calc GR . . . .
H21B H 0.984432 0.849066 1.248251 0.094 Uiso 1 1 calc GR . . . .
H21C H 0.897237 0.788074 1.152967 0.094 Uiso 1 1 calc GR . . . .
C22 C 0.98235(19) 0.61843(15) 0.80998(14) 0.0498(5) Uani 1 1 d . . . . .
C23 C 0.9478(3) 0.6814(2) 0.77226(16) 0.0777(7) Uani 1 1 d . . . . .
H23A H 0.886647 0.702912 0.803823 0.117 Uiso 1 1 calc GR . . . .
H23B H 0.914028 0.640912 0.708577 0.117 Uiso 1 1 calc GR . . . .
H23C H 1.020816 0.740364 0.780322 0.117 Uiso 1 1 calc GR . . . .
C24 C 1.0799(2) 0.5869(2) 0.76185(16) 0.0814(8) Uani 1 1 d . . . . .
H24A H 1.152302 0.646793 0.770883 0.122 Uiso 1 1 calc GR . . . .
H24B H 1.047556 0.546812 0.697934 0.122 Uiso 1 1 calc GR . . . .
H24C H 1.102468 0.547016 0.785906 0.122 Uiso 1 1 calc GR . . . .
C25 C 0.8690(3) 0.52506(19) 0.79531(18) 0.0869(8) Uani 1 1 d . . . . .
H25A H 0.890155 0.486433 0.821720 0.130 Uiso 1 1 calc GR . . . .
H25B H 0.839275 0.483670 0.731203 0.130 Uiso 1 1 calc GR . . . .
H25C H 0.805072 0.545235 0.823590 0.130 Uiso 1 1 calc GR . . . .
B1 B 1.2455(2) 0.62956(18) 0.98553(17) 0.0504(6) Uani 1 1 d . . . . .
H1A H 1.177031 0.575396 0.990482 0.076 Uiso 1 1 calc GR . . . .
H1B H 1.309355 0.662399 1.038123 0.076 Uiso 1 1 calc GR . . . .
H1C H 1.278767 0.601786 0.931767 0.076 Uiso 1 1 calc GR . . . .
Si2 Si 0.46397(5) 0.27534(4) 0.52245(3) 0.03760(15) Uani 1 1 d . . . . .
N3 N 0.32610(13) 0.24588(11) 0.44721(10) 0.0372(3) Uani 1 1 d . . . . .
N4 N 0.36000(14) 0.32300(11) 0.59199(10) 0.0395(4) Uani 1 1 d . . . . .
C26 C 0.45533(19) 0.15277(15) 0.52885(14) 0.0477(5) Uani 1 1 d . . . . .
C27 C 0.3270(2) 0.08663(14) 0.53071(13) 0.0481(5) Uani 1 1 d . . . . .
C28 C 0.32132(19) 0.08993(15) 0.61353(14) 0.0489(5) Uani 1 1 d . . . . .
C29 C 0.4422(2) 0.15245(17) 0.67005(14) 0.0527(5) Uani 1 1 d . . . . .
C30 C 0.52254(19) 0.18715(17) 0.62107(15) 0.0556(6) Uani 1 1 d . . . . .
C31 C 0.5185(3) 0.10071(19) 0.45268(17) 0.0752(8) Uani 1 1 d . . . . .
H31A H 0.464671 0.069427 0.395085 0.113 Uiso 1 1 calc GR . . . .
H31B H 0.534292 0.049313 0.463362 0.113 Uiso 1 1 calc GR . . . .
H31C H 0.595914 0.150862 0.452012 0.113 Uiso 1 1 calc GR . . . .
C32 C 0.2250(2) 0.02523(17) 0.45167(15) 0.0721(7) Uani 1 1 d . . . . .
H32A H 0.185530 0.067450 0.445795 0.108 Uiso 1 1 calc GR . . . .
H32B H 0.164803 -0.030548 0.460244 0.108 Uiso 1 1 calc GR . . . .
H32C H 0.258188 -0.001213 0.397492 0.108 Uiso 1 1 calc GR . . . .
C33 C 0.2089(2) 0.03709(19) 0.64568(16) 0.0666(6) Uani 1 1 d . . . . .
H33A H 0.136240 0.008609 0.600528 0.100 Uiso 1 1 calc GR . . . .
H33B H 0.198986 0.085446 0.701669 0.100 Uiso 1 1 calc GR . . . .
H33C H 0.219432 -0.016698 0.655480 0.100 Uiso 1 1 calc GR . . . .
C34 C 0.4689(2) 0.1699(2) 0.76602(17) 0.0802(8) Uani 1 1 d . . . . .
H34A H 0.412310 0.195892 0.800102 0.120 Uiso 1 1 calc GR . . . .
H34B H 0.553118 0.218522 0.792348 0.120 Uiso 1 1 calc GR . . . .
H34C H 0.458606 0.106449 0.767570 0.120 Uiso 1 1 calc GR . . . .
C35 C 0.6604(2) 0.2466(2) 0.6502(2) 0.0843(9) Uani 1 1 d . . . . .
H35A H 0.702312 0.200800 0.627796 0.126 Uiso 1 1 calc GR . . . .
H35B H 0.680015 0.280784 0.715447 0.126 Uiso 1 1 calc GR . . . .
H35C H 0.687469 0.296309 0.625984 0.126 Uiso 1 1 calc GR . . . .
C36 C 0.28187(16) 0.29490(13) 0.51858(13) 0.0378(4) Uani 1 1 d . . . . .
C37 C 0.16529(17) 0.31020(15) 0.51436(13) 0.0448(5) Uani 1 1 d . . . . .
C38 C 0.05858(19) 0.24206(17) 0.52352(16) 0.0597(6) Uani 1 1 d . . . . .
H38 H 0.061134 0.188368 0.534335 0.072 Uiso 1 1 calc R . . . .
C39 C -0.0522(2) 0.2526(2) 0.51680(19) 0.0801(8) Uani 1 1 d . . . . .
H39 H -0.124622 0.206504 0.523544 0.096 Uiso 1 1 calc R . . . .
C40 C -0.0562(3) 0.3302(3) 0.5004(2) 0.0912(9) Uani 1 1 d . . . . .
H40 H -0.131361 0.337215 0.495286 0.109 Uiso 1 1 calc R . . . .
C41 C 0.0504(3) 0.3979(2) 0.49124(19) 0.0833(8) Uani 1 1 d . . . . .
H41 H 0.047188 0.451080 0.479781 0.100 Uiso 1 1 calc R . . . .
C42 C 0.1610(2) 0.38928(17) 0.49859(16) 0.0614(6) Uani 1 1 d . . . . .
H42 H 0.233254 0.436543 0.492977 0.074 Uiso 1 1 calc R . . . .
C43 C 0.29584(18) 0.22031(15) 0.35053(13) 0.0457(5) Uani 1 1 d . . . . .
C44 C 0.3654(2) 0.15465(17) 0.30053(14) 0.0566(6) Uani 1 1 d . . . . .
H44A H 0.452157 0.189470 0.327472 0.085 Uiso 1 1 calc GR . . . .
H44B H 0.356799 0.142230 0.237690 0.085 Uiso 1 1 calc GR . . . .
H44C H 0.331400 0.090647 0.304740 0.085 Uiso 1 1 calc GR . . . .
C45 C 0.3448(2) 0.31744(17) 0.33637(15) 0.0622(6) Uani 1 1 d . . . . .
H45A H 0.302128 0.360312 0.367902 0.093 Uiso 1 1 calc GR . . . .
H45B H 0.330596 0.299877 0.272535 0.093 Uiso 1 1 calc GR . . . .
H45C H 0.432674 0.353400 0.359745 0.093 Uiso 1 1 calc GR . . . .
C46 C 0.1577(2) 0.16152(18) 0.31355(15) 0.0615(6) Uani 1 1 d . . . . .
H46A H 0.127609 0.102477 0.325875 0.092 Uiso 1 1 calc GR . . . .
H46B H 0.143698 0.140145 0.248999 0.092 Uiso 1 1 calc GR . . . .
H46C H 0.114086 0.204605 0.342278 0.092 Uiso 1 1 calc GR . . . .
C47 C 0.36413(19) 0.38912(15) 0.68813(13) 0.0511(5) Uani 1 1 d . . . . .
C48 C 0.2708(2) 0.3285(2) 0.72853(16) 0.0778(8) Uani 1 1 d . . . . .
H48A H 0.188432 0.303454 0.695699 0.117 Uiso 1 1 calc GR . . . .
H48B H 0.274744 0.371649 0.791268 0.117 Uiso 1 1 calc GR . . . .
H48C H 0.289600 0.271866 0.724397 0.117 Uiso 1 1 calc GR . . . .
C49 C 0.3392(3) 0.48033(18) 0.69811(17) 0.0817(8) Uani 1 1 d . . . . .
H49A H 0.394826 0.515601 0.667998 0.123 Uiso 1 1 calc GR . . . .
H49B H 0.352412 0.525487 0.761539 0.123 Uiso 1 1 calc GR . . . .
H49C H 0.254513 0.458464 0.671196 0.123 Uiso 1 1 calc GR . . . .
C50 C 0.4936(2) 0.4250(2) 0.73629(17) 0.0840(8) Uani 1 1 d . . . . .
H50A H 0.510066 0.367017 0.731119 0.126 Uiso 1 1 calc GR . . . .
H50B H 0.500938 0.468800 0.799399 0.126 Uiso 1 1 calc GR . . . .
H50C H 0.552661 0.462199 0.709211 0.126 Uiso 1 1 calc GR . . . .
B2 B 0.6173(2) 0.37493(19) 0.51230(18) 0.0530(6) Uani 1 1 d . . . . .
H2A H 0.600222 0.428877 0.507642 0.080 Uiso 1 1 calc GR . . . .
H2B H 0.647972 0.341713 0.459002 0.080 Uiso 1 1 calc GR . . . .
H2C H 0.678998 0.403061 0.565292 0.080 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
Si1 N1 1.8391(14) . ?
Si1 N2 1.8278(15) . ?
Si1 C1 1.9392(19) . ?
Si1 C11 2.2784(18) . ?
Si1 B1 1.972(2) . ?
N1 C11 1.339(2) . ?
N1 C18 1.487(2) . ?
N2 C11 1.337(2) . ?
N2 C22 1.483(2) . ?
C1 C2 1.505(3) . ?
C1 C5 1.506(3) . ?
C1 C6 1.543(3) . ?
C2 C3 1.345(3) . ?
C2 C7 1.498(3) . ?
C3 C4 1.457(3) . ?
C3 C8 1.510(3) . ?
C4 C5 1.347(3) . ?
C4 C9 1.502(3) . ?
C5 C10 1.498(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.488(2) . ?
C12 C13 1.385(3) . ?
C12 C17 1.389(3) . ?
C13 H13 0.9400 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9400 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9400 . ?
C15 C16 1.366(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.523(3) . ?
C18 C20 1.535(3) . ?
C18 C21 1.538(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.521(3) . ?
C22 C24 1.515(3) . ?
C22 C25 1.513(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
B1 H1C 0.9700 . ?
Si2 N3 1.8390(16) . ?
Si2 N4 1.8303(14) . ?
Si2 C26 1.9367(18) . ?
Si2 C36 2.2810(17) . ?
Si2 B2 1.977(2) . ?
N3 C36 1.345(2) . ?
N3 C43 1.484(2) . ?
N4 C36 1.333(2) . ?
N4 C47 1.491(2) . ?
C26 C27 1.503(3) . ?
C26 C30 1.501(3) . ?
C26 C31 1.553(3) . ?
C27 C28 1.346(3) . ?
C27 C32 1.489(3) . ?
C28 C29 1.453(3) . ?
C28 C33 1.511(3) . ?
C29 C30 1.351(3) . ?
C29 C34 1.503(3) . ?
C30 C35 1.512(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.485(2) . ?
C37 C38 1.381(3) . ?
C37 C42 1.385(3) . ?
C38 H38 0.9400 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9400 . ?
C39 C40 1.366(4) . ?
C40 H40 0.9400 . ?
C40 C41 1.377(4) . ?
C41 H41 0.9400 . ?
C41 C42 1.369(3) . ?
C42 H42 0.9400 . ?
C43 C44 1.531(3) . ?
C43 C45 1.538(3) . ?
C43 C46 1.528(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C48 1.521(3) . ?
C47 C49 1.510(3) . ?
C47 C50 1.514(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
B2 H2A 0.9700 . ?
B2 H2B 0.9700 . ?
B2 H2C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 109.09(7) . . ?
N1 Si1 B1 113.94(9) . . ?
N2 Si1 N1 71.82(7) . . ?
N2 Si1 C1 109.49(7) . . ?
N2 Si1 B1 117.57(9) . . ?
C1 Si1 C11 116.10(7) . . ?
C1 Si1 B1 123.39(10) . . ?
B1 Si1 C11 120.40(9) . . ?
C11 N1 Si1 90.19(11) . . ?
C11 N1 C18 130.04(15) . . ?
C18 N1 Si1 135.05(12) . . ?
C11 N2 Si1 90.74(11) . . ?
C11 N2 C22 130.01(15) . . ?
C22 N2 Si1 137.96(12) . . ?
C2 C1 Si1 112.68(13) . . ?
C2 C1 C5 102.63(15) . . ?
C2 C1 C6 114.75(17) . . ?
C5 C1 Si1 105.06(13) . . ?
C5 C1 C6 112.94(16) . . ?
C6 C1 Si1 108.35(12) . . ?
C3 C2 C1 109.11(16) . . ?
C3 C2 C7 126.01(17) . . ?
C7 C2 C1 124.86(17) . . ?
C2 C3 C4 109.73(16) . . ?
C2 C3 C8 127.02(17) . . ?
C4 C3 C8 123.26(17) . . ?
C3 C4 C9 123.39(18) . . ?
C5 C4 C3 109.04(17) . . ?
C5 C4 C9 127.54(19) . . ?
C4 C5 C1 109.36(16) . . ?
C4 C5 C10 127.53(19) . . ?
C10 C5 C1 122.96(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 Si1 53.82(8) . . ?
N1 C11 C12 125.83(17) . . ?
N2 C11 Si1 53.34(8) . . ?
N2 C11 N1 106.97(15) . . ?
N2 C11 C12 127.16(17) . . ?
C12 C11 Si1 178.00(13) . . ?
C13 C12 C11 118.92(17) . . ?
C13 C12 C17 119.85(18) . . ?
C17 C12 C11 121.18(17) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 H17 120.5 . . ?
C16 C17 C12 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
N1 C18 C19 106.04(15) . . ?
N1 C18 C20 110.35(16) . . ?
N1 C18 C21 112.07(16) . . ?
C19 C18 C20 108.63(17) . . ?
C19 C18 C21 109.34(18) . . ?
C20 C18 C21 110.28(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 109.80(17) . . ?
N2 C22 C24 106.68(17) . . ?
N2 C22 C25 112.14(18) . . ?
C24 C22 C23 109.22(19) . . ?
C25 C22 C23 109.4(2) . . ?
C25 C22 C24 109.5(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 B1 H1A 109.5 . . ?
Si1 B1 H1B 109.5 . . ?
Si1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
N3 Si2 C26 109.08(8) . . ?
N3 Si2 B2 114.07(9) . . ?
N4 Si2 N3 71.80(7) . . ?
N4 Si2 C26 109.23(7) . . ?
N4 Si2 B2 118.11(9) . . ?
C26 Si2 C36 115.87(8) . . ?
C26 Si2 B2 123.13(9) . . ?
B2 Si2 C36 120.90(8) . . ?
C36 N3 Si2 90.15(11) . . ?
C36 N3 C43 130.12(14) . . ?
C43 N3 Si2 135.36(11) . . ?
C36 N4 Si2 90.88(10) . . ?
C36 N4 C47 129.81(15) . . ?
C47 N4 Si2 137.79(14) . . ?
C27 C26 Si2 112.91(13) . . ?
C27 C26 C31 115.35(18) . . ?
C30 C26 Si2 105.27(14) . . ?
C30 C26 C27 102.56(16) . . ?
C30 C26 C31 112.53(17) . . ?
C31 C26 Si2 107.78(13) . . ?
C28 C27 C26 109.15(19) . . ?
C28 C27 C32 126.3(2) . . ?
C32 C27 C26 124.53(18) . . ?
C27 C28 C29 109.75(18) . . ?
C27 C28 C33 126.8(2) . . ?
C29 C28 C33 123.47(18) . . ?
C28 C29 C34 123.50(19) . . ?
C30 C29 C28 108.80(18) . . ?
C30 C29 C34 127.7(2) . . ?
C26 C30 C35 123.68(19) . . ?
C29 C30 C26 109.55(19) . . ?
C29 C30 C35 126.7(2) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 Si2 53.73(8) . . ?
N3 C36 C37 125.45(17) . . ?
N4 C36 Si2 53.35(8) . . ?
N4 C36 N3 106.91(14) . . ?
N4 C36 C37 127.61(16) . . ?
C37 C36 Si2 177.82(13) . . ?
C38 C37 C36 119.01(17) . . ?
C38 C37 C42 119.64(18) . . ?
C42 C37 C36 121.31(17) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(2) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.1(2) . . ?
C42 C41 H41 119.4 . . ?
C37 C42 H42 120.3 . . ?
C41 C42 C37 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
N3 C43 C44 105.93(15) . . ?
N3 C43 C45 109.81(16) . . ?
N3 C43 C46 112.64(15) . . ?
C44 C43 C45 108.23(16) . . ?
C46 C43 C44 109.38(18) . . ?
C46 C43 C45 110.65(17) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 C48 109.85(17) . . ?
N4 C47 C49 111.83(17) . . ?
N4 C47 C50 106.42(16) . . ?
C49 C47 C48 109.91(19) . . ?
C49 C47 C50 108.8(2) . . ?
C50 C47 C48 110.0(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 B2 H2A 109.5 . . ?
Si2 B2 H2B 109.5 . . ?
Si2 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?

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

data_4-SKP016
_database_code_depnum_ccdc_archive 'CCDC 1531728'
_audit_update_record             
;
2017-02-08 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H50 Cl N2 Rh Si'
_chemical_formula_sum            'C33 H50 Cl N2 Rh Si'
_chemical_formula_weight         641.20
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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'

_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                   12.0103(3)
_cell_length_b                   12.6524(4)
_cell_length_c                   21.1138(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.233(2)
_cell_angle_gamma                90
_cell_volume                     3199.68(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13186
_cell_measurement_temperature    170
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      1.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.8179
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.165
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15268
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.043
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      170
_diffrn_detector                 'Dectris Pilatus 100k'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       ?
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4941
_reflns_number_total             6262
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      0.935
_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)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0708
_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. Others
 Fixed Sof: C23A(0.7) H23A(0.7) H23B(0.7) H23C(0.7) C24A(0.7) H24A(0.7)
 H24B(0.7) H24C(0.7) C25A(0.7) H25A(0.7) H25B(0.7) H25C(0.7) C23B(0.3)
 H23D(0.3) H23E(0.3) H23F(0.3) C24B(0.3) H24D(0.3) H24E(0.3) H24F(0.3)
 C25B(0.3) H25D(0.3) H25E(0.3) H25F(0.3)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C27(H27), C30(H30), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C23B(H23D,
 H23E,H23F), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_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
Rh Rh 0.54584(2) 0.25264(2) 0.63197(2) 0.01813(6) Uani 1 1 d . . . . .
Cl Cl 0.50521(5) 0.41806(5) 0.67821(3) 0.03462(15) Uani 1 1 d . . . . .
Si Si 0.73467(5) 0.29473(5) 0.62594(3) 0.01561(13) Uani 1 1 d . . . . .
N1 N 0.82813(14) 0.20274(14) 0.58532(8) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.76854(14) 0.35285(14) 0.54860(8) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.82757(18) 0.36469(17) 0.69270(9) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.95172(18) 0.36172(19) 0.68367(10) 0.0220(5) Uani 1 1 d . . . . .
C3 C 1.0041(2) 0.3077(2) 0.73241(11) 0.0269(5) Uani 1 1 d . . . . .
C4 C 0.9226(2) 0.27245(18) 0.77600(10) 0.0261(5) Uani 1 1 d . . . . .
C5 C 0.82010(19) 0.30344(17) 0.75406(10) 0.0207(5) Uani 1 1 d . . . . .
C6 C 0.7907(2) 0.48074(18) 0.70140(11) 0.0246(5) Uani 1 1 d . . . . .
H6A H 0.807339 0.522063 0.663986 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.831246 0.510602 0.739245 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.710327 0.483020 0.706484 0.037 Uiso 1 1 calc GR . . . .
C7 C 1.0058(2) 0.4186(2) 0.63254(11) 0.0325(6) Uani 1 1 d . . . . .
H7A H 0.978424 0.390011 0.591145 0.049 Uiso 1 1 calc GR . . . .
H7B H 1.086885 0.409328 0.638422 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.987654 0.494027 0.634338 0.049 Uiso 1 1 calc GR . . . .
C8 C 1.1277(2) 0.2853(3) 0.74277(14) 0.0471(8) Uani 1 1 d . . . . .
H8A H 1.141046 0.209605 0.737232 0.071 Uiso 1 1 calc GR . . . .
H8B H 1.154367 0.306538 0.785893 0.071 Uiso 1 1 calc GR . . . .
H8C H 1.167863 0.325384 0.711902 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.9545(3) 0.2115(2) 0.83565(12) 0.0416(7) Uani 1 1 d . . . . .
H9A H 0.985856 0.142949 0.824587 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.888209 0.200213 0.859204 0.062 Uiso 1 1 calc GR . . . .
H9C H 1.010316 0.251416 0.862050 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.7129(2) 0.2863(2) 0.78475(11) 0.0315(6) Uani 1 1 d . . . . .
H10A H 0.670717 0.352685 0.784444 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.729295 0.262887 0.828678 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.668502 0.232280 0.761170 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.82361(17) 0.26512(17) 0.53403(10) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.86866(19) 0.24067(18) 0.47149(10) 0.0214(5) Uani 1 1 d . . . . .
C13 C 0.9690(2) 0.2850(2) 0.45558(11) 0.0292(5) Uani 1 1 d . . . . .
H13 H 1.010504 0.328459 0.485462 0.035 Uiso 1 1 calc R . . . .
C14 C 1.0088(2) 0.2666(2) 0.39682(12) 0.0369(6) Uani 1 1 d . . . . .
H14 H 1.076883 0.297928 0.386295 0.044 Uiso 1 1 calc R . . . .
C15 C 0.9491(2) 0.2022(2) 0.35317(11) 0.0379(7) Uani 1 1 d . . . . .
H15 H 0.976099 0.189382 0.312712 0.046 Uiso 1 1 calc R . . . .
C16 C 0.8498(2) 0.1567(2) 0.36899(11) 0.0353(6) Uani 1 1 d . . . . .
H16 H 0.809316 0.111854 0.339454 0.042 Uiso 1 1 calc R . . . .
C17 C 0.8093(2) 0.1764(2) 0.42757(10) 0.0272(5) Uani 1 1 d . . . . .
H17 H 0.740643 0.145742 0.437796 0.033 Uiso 1 1 calc R . . . .
C18 C 0.89470(19) 0.10419(17) 0.59764(10) 0.0204(5) Uani 1 1 d . . . . .
C19 C 1.01880(19) 0.1252(2) 0.59049(11) 0.0289(5) Uani 1 1 d . . . . .
H19A H 1.029544 0.144069 0.546332 0.043 Uiso 1 1 calc GR . . . .
H19B H 1.062014 0.061535 0.602096 0.043 Uiso 1 1 calc GR . . . .
H19C H 1.044206 0.183593 0.618465 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.8801(2) 0.07183(18) 0.66601(10) 0.0243(5) Uani 1 1 d . . . . .
H20A H 0.907217 0.128596 0.694731 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.922835 0.007214 0.676005 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.800878 0.058875 0.671284 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.8532(2) 0.01409(19) 0.55354(11) 0.0293(6) Uani 1 1 d . . . . .
H21A H 0.772351 0.006051 0.555268 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.890515 -0.051827 0.567203 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.870276 0.030416 0.509924 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.71769(18) 0.43646(18) 0.50538(10) 0.0213(5) Uani 1 1 d . . . . .
C26 C 0.35770(19) 0.2301(2) 0.61077(12) 0.0290(6) Uani 1 1 d . . . . .
H26 H 0.313491 0.297059 0.610622 0.035 Uiso 1 1 calc R . . . .
C27 C 0.38715(19) 0.1911(2) 0.66980(12) 0.0299(6) Uani 1 1 d . . . . .
H27 H 0.359872 0.234560 0.705078 0.036 Uiso 1 1 calc R . . . .
C28 C 0.4073(2) 0.0773(2) 0.68680(13) 0.0403(7) Uani 1 1 d . . . . .
H28A H 0.334419 0.041058 0.688064 0.048 Uiso 1 1 calc R . . . .
H28B H 0.445649 0.073364 0.729877 0.048 Uiso 1 1 calc R . . . .
C29 C 0.4779(2) 0.0186(2) 0.64008(13) 0.0361(6) Uani 1 1 d . . . . .
H29A H 0.515782 -0.041896 0.662237 0.043 Uiso 1 1 calc R . . . .
H29B H 0.427852 -0.009985 0.604805 0.043 Uiso 1 1 calc R . . . .
C30 C 0.56538(19) 0.08929(18) 0.61275(11) 0.0258(5) Uani 1 1 d . . . . .
H30 H 0.643639 0.063201 0.621331 0.031 Uiso 1 1 calc R . . . .
C31 C 0.5481(2) 0.14623(19) 0.55600(11) 0.0265(5) Uani 1 1 d . . . . .
H31 H 0.616253 0.152117 0.531705 0.032 Uiso 1 1 calc R . . . .
C32 C 0.4396(2) 0.1498(2) 0.51451(11) 0.0347(6) Uani 1 1 d . . . . .
H32A H 0.432351 0.083749 0.489442 0.042 Uiso 1 1 calc R . . . .
H32B H 0.442952 0.209323 0.484256 0.042 Uiso 1 1 calc R . . . .
C33 C 0.3355(2) 0.1629(2) 0.55167(12) 0.0349(6) Uani 1 1 d . . . . .
H33A H 0.275433 0.196049 0.523796 0.042 Uiso 1 1 calc R . . . .
H33B H 0.309116 0.092277 0.564111 0.042 Uiso 1 1 calc R . . . .
C23A C 0.6878(4) 0.5284(4) 0.5457(2) 0.0303(10) Uani 0.7 1 d . . P A 1
H23A H 0.641839 0.503726 0.579231 0.045 Uiso 0.7 1 calc GR . P A 1
H23B H 0.645773 0.580602 0.519249 0.045 Uiso 0.7 1 calc GR . P A 1
H23C H 0.756116 0.561038 0.564982 0.045 Uiso 0.7 1 calc GR . P A 1
C24A C 0.6094(4) 0.3887(4) 0.4723(2) 0.0388(10) Uani 0.7 1 d . . P A 1
H24A H 0.628019 0.325526 0.448439 0.058 Uiso 0.7 1 calc GR . P A 1
H24B H 0.573720 0.440985 0.443146 0.058 Uiso 0.7 1 calc GR . P A 1
H24C H 0.558087 0.369616 0.504435 0.058 Uiso 0.7 1 calc GR . P A 1
C25A C 0.7935(4) 0.4734(4) 0.4558(2) 0.0415(11) Uani 0.7 1 d . . P A 1
H25A H 0.866935 0.491353 0.476385 0.062 Uiso 0.7 1 calc GR . P A 1
H25B H 0.761094 0.535999 0.434203 0.062 Uiso 0.7 1 calc GR . P A 1
H25C H 0.801755 0.416960 0.424755 0.062 Uiso 0.7 1 calc GR . P A 1
C23B C 0.6359(9) 0.4991(9) 0.5436(5) 0.033(3) Uani 0.3 1 d . . P A 2
H23D H 0.574338 0.452944 0.553990 0.049 Uiso 0.3 1 calc GR . P A 2
H23E H 0.606246 0.558997 0.518201 0.049 Uiso 0.3 1 calc GR . P A 2
H23F H 0.675028 0.525225 0.582838 0.049 Uiso 0.3 1 calc GR . P A 2
C24B C 0.6614(10) 0.3974(9) 0.4456(4) 0.040(3) Uani 0.3 1 d . . P A 2
H24D H 0.717133 0.368941 0.418558 0.060 Uiso 0.3 1 calc GR . P A 2
H24E H 0.621213 0.455684 0.423591 0.060 Uiso 0.3 1 calc GR . P A 2
H24F H 0.608490 0.341581 0.454956 0.060 Uiso 0.3 1 calc GR . P A 2
C25B C 0.8158(8) 0.5157(9) 0.4935(6) 0.044(3) Uani 0.3 1 d . . P A 2
H25D H 0.851147 0.539327 0.534372 0.066 Uiso 0.3 1 calc GR . P A 2
H25E H 0.785696 0.576980 0.469517 0.066 Uiso 0.3 1 calc GR . P A 2
H25F H 0.871204 0.480003 0.469247 0.066 Uiso 0.3 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh Cl 2.3752(6) . ?
Rh Si 2.3423(6) . ?
Rh C26 2.289(2) . ?
Rh C27 2.259(2) . ?
Rh C30 2.123(2) . ?
Rh C31 2.096(2) . ?
Si N1 1.8688(18) . ?
Si N2 1.8630(18) . ?
Si C1 1.945(2) . ?
N1 C11 1.338(3) . ?
N1 C18 1.494(3) . ?
N2 C11 1.339(3) . ?
N2 C22 1.497(3) . ?
C1 C2 1.518(3) . ?
C1 C5 1.518(3) . ?
C1 C6 1.548(3) . ?
C2 C3 1.351(3) . ?
C2 C7 1.486(3) . ?
C3 C4 1.462(4) . ?
C3 C8 1.511(3) . ?
C4 C5 1.341(3) . ?
C4 C9 1.502(3) . ?
C5 C10 1.500(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.496(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.533(3) . ?
C18 C20 1.523(3) . ?
C18 C21 1.532(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23A 1.501(5) . ?
C22 C24A 1.552(5) . ?
C22 C25A 1.511(4) . ?
C22 C23B 1.536(11) . ?
C22 C24B 1.472(9) . ?
C22 C25B 1.581(10) . ?
C26 H26 1.0000 . ?
C26 C27 1.363(4) . ?
C26 C33 1.517(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.500(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.538(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.400(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.516(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.533(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 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
Si Rh Cl 92.93(2) . . ?
C26 Rh Cl 87.74(7) . . ?
C26 Rh Si 164.51(7) . . ?
C27 Rh Cl 87.36(7) . . ?
C27 Rh Si 160.62(7) . . ?
C27 Rh C26 34.86(9) . . ?
C30 Rh Cl 164.91(7) . . ?
C30 Rh Si 95.15(7) . . ?
C30 Rh C26 87.86(9) . . ?
C30 Rh C27 80.80(10) . . ?
C31 Rh Cl 153.54(7) . . ?
C31 Rh Si 92.12(7) . . ?
C31 Rh C26 80.72(9) . . ?
C31 Rh C27 96.22(9) . . ?
C31 Rh C30 38.77(9) . . ?
N1 Si Rh 120.01(6) . . ?
N1 Si C1 106.51(9) . . ?
N2 Si Rh 114.35(6) . . ?
N2 Si N1 70.50(8) . . ?
N2 Si C1 107.76(9) . . ?
C1 Si Rh 124.75(7) . . ?
C11 N1 Si 90.81(13) . . ?
C11 N1 C18 128.52(18) . . ?
C18 N1 Si 140.52(14) . . ?
C11 N2 Si 91.01(13) . . ?
C11 N2 C22 129.17(17) . . ?
C22 N2 Si 135.01(15) . . ?
C2 C1 Si 114.46(14) . . ?
C2 C1 C5 102.42(17) . . ?
C2 C1 C6 109.29(18) . . ?
C5 C1 Si 108.62(14) . . ?
C5 C1 C6 110.33(17) . . ?
C6 C1 Si 111.34(14) . . ?
C3 C2 C1 108.9(2) . . ?
C3 C2 C7 126.5(2) . . ?
C7 C2 C1 124.4(2) . . ?
C2 C3 C4 109.7(2) . . ?
C2 C3 C8 127.0(2) . . ?
C4 C3 C8 123.2(2) . . ?
C3 C4 C9 122.9(2) . . ?
C5 C4 C3 109.5(2) . . ?
C5 C4 C9 127.6(2) . . ?
C4 C5 C1 109.5(2) . . ?
C4 C5 C10 127.2(2) . . ?
C10 C5 C1 123.3(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 N2 107.11(18) . . ?
N1 C11 C12 126.64(19) . . ?
N2 C11 C12 126.23(19) . . ?
C13 C12 C11 120.4(2) . . ?
C17 C12 C11 120.6(2) . . ?
C17 C12 C13 119.0(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
N1 C18 C19 110.47(18) . . ?
N1 C18 C20 106.98(17) . . ?
N1 C18 C21 111.68(17) . . ?
C20 C18 C19 108.72(18) . . ?
C20 C18 C21 108.74(19) . . ?
C21 C18 C19 110.1(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23A 107.8(2) . . ?
N2 C22 C24A 106.8(2) . . ?
N2 C22 C25A 113.6(2) . . ?
N2 C22 C23B 107.0(4) . . ?
N2 C22 C25B 105.7(4) . . ?
C23A C22 C24A 109.2(3) . . ?
C23A C22 C25A 109.5(3) . . ?
C25A C22 C24A 109.7(3) . . ?
C23B C22 C25B 105.6(7) . . ?
C24B C22 N2 115.2(5) . . ?
C24B C22 C23B 110.6(7) . . ?
C24B C22 C25B 112.2(7) . . ?
Rh C26 H26 114.3 . . ?
C27 C26 Rh 71.36(13) . . ?
C27 C26 H26 114.3 . . ?
C27 C26 C33 124.6(2) . . ?
C33 C26 Rh 109.99(16) . . ?
C33 C26 H26 114.3 . . ?
Rh C27 H27 113.9 . . ?
C26 C27 Rh 73.78(14) . . ?
C26 C27 H27 113.9 . . ?
C26 C27 C28 126.3(2) . . ?
C28 C27 Rh 106.87(17) . . ?
C28 C27 H27 113.9 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C27 C28 C29 113.4(2) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.8(2) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
Rh C30 H30 113.7 . . ?
C29 C30 Rh 114.19(17) . . ?
C29 C30 H30 113.7 . . ?
C31 C30 Rh 69.58(14) . . ?
C31 C30 C29 124.2(2) . . ?
C31 C30 H30 113.7 . . ?
Rh C31 H31 113.7 . . ?
C30 C31 Rh 71.65(13) . . ?
C30 C31 H31 113.7 . . ?
C30 C31 C32 125.2(2) . . ?
C32 C31 Rh 111.32(16) . . ?
C32 C31 H31 113.7 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C31 C32 C33 114.0(2) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C26 C33 C32 112.4(2) . . ?
C26 C33 H33A 109.1 . . ?
C26 C33 H33B 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C22 C23A H23A 109.5 . . ?
C22 C23A H23B 109.5 . . ?
C22 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22 C24A H24A 109.5 . . ?
C22 C24A H24B 109.5 . . ?
C22 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22 C25A H25A 109.5 . . ?
C22 C25A H25B 109.5 . . ?
C22 C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22 C23B H23D 109.5 . . ?
C22 C23B H23E 109.5 . . ?
C22 C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22 C24B H24D 109.5 . . ?
C22 C24B H24E 109.5 . . ?
C22 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22 C25B H25D 109.5 . . ?
C22 C25B H25E 109.5 . . ?
C22 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?

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

data_5-SebSK07-2
_database_code_depnum_ccdc_archive 'CCDC 1531729'
_audit_update_record             
;
2017-02-08 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H50 Cl Ir N2 Si'
_chemical_formula_sum            'C33 H50 Cl Ir N2 Si'
_chemical_formula_weight         730.49
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
Si Si 0.0817 0.0704 '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                   11.9611(5)
_cell_length_b                   12.5782(3)
_cell_length_c                   21.1334(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.076(3)
_cell_angle_gamma                90
_cell_volume                     3171.46(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13631
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      1.90
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  0.3625
_exptl_absorpt_correction_T_min  0.2663
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.223
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17593
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.872
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_temperature      110
_diffrn_detector                 'Dectris Pilatus 100k'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5539
_reflns_number_total             7813
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      0.886
_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)+(0.0237P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0505
_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. Others
 Fixed Sof: C21A(0.6) H21A(0.6) H21B(0.6) H21C(0.6) C19A(0.6) H19A(0.6)
 H19B(0.6) H19C(0.6) C20A(0.6) H20A(0.6) H20B(0.6) H20C(0.6) C19B(0.4)
 H19D(0.4) H19E(0.4) H19F(0.4) C20B(0.4) H20D(0.4) H20E(0.4) H20F(0.4)
 C21B(0.4) H21D(0.4) H21E(0.4) H21F(0.4)
3.a Ternary CH refined with riding coordinates:
 C30(H30), C31(H31), C27(H27), C26(H26)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C36(H36A,H36B), C28(H28A,H28B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C17(H17), C16(H16), C15(H15), C14(H14)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C),
 C24(H24A,H24B,H24C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C),
 C21A(H21A,H21B,H21C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C19B(H19D,
 H19E,H19F), C20B(H20D,H20E,H20F), C21B(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_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
Ir Ir 0.04460(2) 0.24705(2) 0.13287(2) 0.01218(3) Uani 1 1 d . . . . .
Cl Cl 0.00335(7) 0.08449(5) 0.18241(4) 0.02379(17) Uani 1 1 d . . . . .
Si Si 0.23581(7) 0.20522(6) 0.12691(4) 0.01129(15) Uani 1 1 d . . . . .
N1 N 0.26878(19) 0.14633(16) 0.04954(10) 0.0113(5) Uani 1 1 d . . . . .
C4 C 0.4254(3) 0.22887(19) 0.27658(13) 0.0176(6) Uani 1 1 d . . . . .
C25 C 0.3808(3) 0.4298(2) 0.16582(13) 0.0167(6) Uani 1 1 d . . . . .
H25A H 0.429289 0.490661 0.177106 0.025 Uiso 1 1 calc GR . . . .
H25B H 0.400831 0.370208 0.194307 0.025 Uiso 1 1 calc GR . . . .
H25C H 0.302403 0.449548 0.169935 0.025 Uiso 1 1 calc GR . . . .
C30 C 0.0651(3) 0.4106(2) 0.11258(14) 0.0182(6) Uani 1 1 d . . . . .
H30 H 0.143648 0.437074 0.120725 0.022 Uiso 1 1 calc R . . . .
C6 C 0.2927(3) 0.0189(2) 0.20215(14) 0.0167(6) Uani 1 1 d . . . . .
H6A H 0.211522 0.016248 0.205901 0.025 Uiso 1 1 calc GR . . . .
H6B H 0.331467 -0.010354 0.240698 0.025 Uiso 1 1 calc GR . . . .
H6C H 0.311721 -0.023183 0.165394 0.025 Uiso 1 1 calc GR . . . .
C5 C 0.3222(3) 0.1970(2) 0.25504(13) 0.0139(6) Uani 1 1 d . . . . .
C1 C 0.3298(2) 0.1367(2) 0.19332(13) 0.0122(6) Uani 1 1 d . . . . .
C18 C 0.2181(2) 0.0618(2) 0.00714(13) 0.0148(6) Uani 1 1 d . . . . .
C10 C 0.2150(3) 0.2146(2) 0.28581(14) 0.0223(7) Uani 1 1 d . . . . .
H10A H 0.231574 0.238614 0.329573 0.033 Uiso 1 1 calc GR . . . .
H10B H 0.172632 0.147857 0.285858 0.033 Uiso 1 1 calc GR . . . .
H10C H 0.170374 0.268725 0.262154 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.5075(3) 0.0818(2) 0.13266(14) 0.0210(7) Uani 1 1 d . . . . .
H7A H 0.492538 0.005484 0.135919 0.031 Uiso 1 1 calc GR . . . .
H7B H 0.588551 0.094187 0.136783 0.031 Uiso 1 1 calc GR . . . .
H7C H 0.476612 0.108051 0.091382 0.031 Uiso 1 1 calc GR . . . .
C31 C 0.0465(3) 0.3515(2) 0.05564(14) 0.0183(6) Uani 1 1 d . . . . .
H31 H 0.114719 0.344401 0.031193 0.022 Uiso 1 1 calc R . . . .
C3 C 0.5072(3) 0.1936(2) 0.23283(14) 0.0175(6) Uani 1 1 d . . . . .
C29 C -0.0246(3) 0.4839(2) 0.13848(16) 0.0250(7) Uani 1 1 d . . . . .
H29A H 0.012705 0.545964 0.159605 0.030 Uiso 1 1 calc R . . . .
H29B H -0.074672 0.510476 0.102637 0.030 Uiso 1 1 calc R . . . .
C2 C 0.4537(2) 0.1393(2) 0.18432(13) 0.0151(6) Uani 1 1 d . . . . .
C13 C 0.4687(3) 0.2123(2) -0.04453(14) 0.0204(6) Uani 1 1 d . . . . .
H13 H 0.509928 0.167807 -0.014958 0.024 Uiso 1 1 calc R . . . .
C22 C 0.3962(2) 0.3968(2) 0.09746(13) 0.0139(6) Uani 1 1 d . . . . .
C11 C 0.3237(2) 0.23434(19) 0.03430(12) 0.0117(5) Uani 1 1 d . . . . .
C17 C 0.3097(3) 0.3242(2) -0.07172(14) 0.0183(6) Uani 1 1 d . . . . .
H17 H 0.241798 0.356517 -0.061053 0.022 Uiso 1 1 calc R . . . .
C16 C 0.3499(3) 0.3430(2) -0.13052(14) 0.0229(7) Uani 1 1 d . . . . .
H16 H 0.309251 0.388270 -0.159875 0.027 Uiso 1 1 calc R . . . .
C36 C -0.1656(3) 0.3346(2) 0.05223(15) 0.0238(7) Uani 1 1 d . . . . .
H36A H -0.194118 0.404961 0.064484 0.029 Uiso 1 1 calc R . . . .
H36B H -0.225243 0.299068 0.025069 0.029 Uiso 1 1 calc R . . . .
C15 C 0.4480(3) 0.2968(3) -0.14692(14) 0.0258(7) Uani 1 1 d . . . . .
H15 H 0.474609 0.309437 -0.187545 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3681(2) 0.2584(2) -0.02827(12) 0.0149(5) Uani 1 1 d . . . . .
C24 C 0.3542(3) 0.4868(2) 0.05309(14) 0.0202(7) Uani 1 1 d . . . . .
H24A H 0.273561 0.496893 0.056387 0.030 Uiso 1 1 calc GR . . . .
H24B H 0.368238 0.468483 0.009289 0.030 Uiso 1 1 calc GR . . . .
H24C H 0.393888 0.552719 0.065194 0.030 Uiso 1 1 calc GR . . . .
C8 C 0.6300(3) 0.2167(3) 0.24264(17) 0.0325(8) Uani 1 1 d . . . . .
H8A H 0.642750 0.292970 0.237081 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.670358 0.176734 0.211634 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.657151 0.195475 0.285630 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.4582(3) 0.2898(2) 0.33641(15) 0.0274(8) Uani 1 1 d . . . . .
H9A H 0.491182 0.358126 0.325464 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.513067 0.248611 0.362856 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.391559 0.302410 0.359816 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.5083(3) 0.2310(2) -0.10345(15) 0.0264(7) Uani 1 1 d . . . . .
H14 H 0.576459 0.199331 -0.114335 0.032 Uiso 1 1 calc R . . . .
C27 C -0.1096(2) 0.3100(2) 0.17098(15) 0.0187(6) Uani 1 1 d . . . . .
H27 H -0.136827 0.267359 0.206737 0.022 Uiso 1 1 calc R . . . .
C26 C -0.1396(3) 0.2687(2) 0.11130(14) 0.0196(6) Uani 1 1 d . . . . .
H26 H -0.183500 0.201088 0.112171 0.023 Uiso 1 1 calc R . . . .
C23 C 0.5191(2) 0.3752(2) 0.09021(14) 0.0182(6) Uani 1 1 d . . . . .
H23A H 0.563461 0.437340 0.104427 0.027 Uiso 1 1 calc GR . . . .
H23B H 0.530540 0.360784 0.045546 0.027 Uiso 1 1 calc GR . . . .
H23C H 0.543009 0.313321 0.115954 0.027 Uiso 1 1 calc GR . . . .
C28 C -0.0945(3) 0.4267(2) 0.18553(16) 0.0270(7) Uani 1 1 d . . . . .
H28A H -0.057768 0.434751 0.228737 0.032 Uiso 1 1 calc R . . . .
H28B H -0.169144 0.460870 0.185081 0.032 Uiso 1 1 calc R . . . .
C32 C -0.0624(3) 0.3501(3) 0.01432(15) 0.0240(7) Uani 1 1 d . . . . .
H32A H -0.059518 0.291948 -0.017097 0.029 Uiso 1 1 calc R . . . .
H32B H -0.070071 0.417963 -0.009304 0.029 Uiso 1 1 calc R . . . .
N2 N 0.3277(2) 0.29739(17) 0.08563(11) 0.0123(5) Uani 1 1 d . . . . .
C21A C 0.1874(5) -0.0296(4) 0.0482(3) 0.0204(13) Uani 0.6 1 d . . P A 1
H21A H 0.255808 -0.061796 0.068024 0.031 Uiso 0.6 1 calc GR . P A 1
H21B H 0.145808 -0.082790 0.022105 0.031 Uiso 0.6 1 calc GR . P A 1
H21C H 0.140658 -0.003801 0.081191 0.031 Uiso 0.6 1 calc GR . P A 1
C19A C 0.2949(5) 0.0237(4) -0.0420(3) 0.0276(13) Uani 0.6 1 d . . P A 1
H19A H 0.302778 0.079687 -0.073592 0.041 Uiso 0.6 1 calc GR . P A 1
H19B H 0.262998 -0.040051 -0.062900 0.041 Uiso 0.6 1 calc GR . P A 1
H19C H 0.368623 0.006817 -0.021229 0.041 Uiso 0.6 1 calc GR . P A 1
C20A C 0.1106(5) 0.1094(5) -0.0265(3) 0.0252(13) Uani 0.6 1 d . . P A 1
H20A H 0.059837 0.132039 0.005371 0.038 Uiso 0.6 1 calc GR . P A 1
H20B H 0.073522 0.055654 -0.054142 0.038 Uiso 0.6 1 calc GR . P A 1
H20C H 0.130375 0.170890 -0.051906 0.038 Uiso 0.6 1 calc GR . P A 1
C19B C 0.3152(8) -0.0202(6) -0.0033(5) 0.030(2) Uani 0.4 1 d . . P A 2
H19D H 0.372252 0.013960 -0.027493 0.046 Uiso 0.4 1 calc GR . P A 2
H19E H 0.284326 -0.081867 -0.026859 0.046 Uiso 0.4 1 calc GR . P A 2
H19F H 0.349265 -0.043373 0.037926 0.046 Uiso 0.4 1 calc GR . P A 2
C20B C 0.1631(9) 0.0992(7) -0.0532(4) 0.027(2) Uani 0.4 1 d . . P A 2
H20D H 0.108765 0.154842 -0.044810 0.041 Uiso 0.4 1 calc GR . P A 2
H20E H 0.124333 0.039665 -0.075132 0.041 Uiso 0.4 1 calc GR . P A 2
H20F H 0.219636 0.128030 -0.079870 0.041 Uiso 0.4 1 calc GR . P A 2
C21B C 0.1343(8) 0.0016(7) 0.0454(4) 0.022(2) Uani 0.4 1 d . . P A 2
H21D H 0.170410 -0.018084 0.086836 0.033 Uiso 0.4 1 calc GR . P A 2
H21E H 0.109395 -0.062755 0.022406 0.033 Uiso 0.4 1 calc GR . P A 2
H21F H 0.069497 0.047220 0.051503 0.033 Uiso 0.4 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir Cl 2.3652(7) . ?
Ir Si 2.3589(8) . ?
Ir C30 2.120(3) . ?
Ir C31 2.097(3) . ?
Ir C27 2.211(3) . ?
Ir C26 2.235(3) . ?
Si N1 1.863(2) . ?
Si C1 1.937(3) . ?
Si N2 1.858(2) . ?
N1 C18 1.491(3) . ?
N1 C11 1.338(3) . ?
C4 C5 1.346(4) . ?
C4 C3 1.463(4) . ?
C4 C9 1.507(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C22 1.526(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.419(4) . ?
C30 C29 1.543(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C1 1.562(4) . ?
C5 C1 1.517(4) . ?
C5 C10 1.495(4) . ?
C1 C2 1.508(4) . ?
C18 C21A 1.501(6) . ?
C18 C19A 1.512(6) . ?
C18 C20A 1.544(6) . ?
C18 C19B 1.580(9) . ?
C18 C20B 1.470(8) . ?
C18 C21B 1.532(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C2 1.493(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.516(4) . ?
C3 C2 1.354(4) . ?
C3 C8 1.496(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.524(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.401(4) . ?
C13 C14 1.384(4) . ?
C22 C24 1.532(4) . ?
C22 C23 1.514(4) . ?
C22 N2 1.506(3) . ?
C11 C12 1.491(4) . ?
C11 N2 1.342(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(4) . ?
C17 C12 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.376(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C26 1.512(4) . ?
C36 C32 1.530(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.398(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14 0.9500 . ?
C27 H27 1.0000 . ?
C27 C26 1.388(4) . ?
C27 C28 1.509(4) . ?
C26 H26 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 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
Si Ir Cl 93.69(3) . . ?
C30 Ir Cl 163.65(9) . . ?
C30 Ir Si 94.55(9) . . ?
C30 Ir C27 80.65(11) . . ?
C30 Ir C26 88.12(11) . . ?
C31 Ir Cl 154.22(8) . . ?
C31 Ir Si 91.94(9) . . ?
C31 Ir C30 39.33(11) . . ?
C31 Ir C27 96.60(11) . . ?
C31 Ir C26 80.22(11) . . ?
C27 Ir Cl 86.71(8) . . ?
C27 Ir Si 159.44(8) . . ?
C27 Ir C26 36.38(11) . . ?
C26 Ir Cl 87.81(7) . . ?
C26 Ir Si 164.14(8) . . ?
N1 Si Ir 113.71(8) . . ?
N1 Si C1 108.11(11) . . ?
C1 Si Ir 125.14(9) . . ?
N2 Si Ir 119.63(8) . . ?
N2 Si N1 70.52(10) . . ?
N2 Si C1 106.58(12) . . ?
C18 N1 Si 135.12(19) . . ?
C11 N1 Si 91.18(16) . . ?
C11 N1 C18 129.1(2) . . ?
C5 C4 C3 109.6(2) . . ?
C5 C4 C9 127.8(3) . . ?
C3 C4 C9 122.6(3) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
Ir C30 H30 114.1 . . ?
C31 C30 Ir 69.46(15) . . ?
C31 C30 H30 114.1 . . ?
C31 C30 C29 122.9(3) . . ?
C29 C30 Ir 114.5(2) . . ?
C29 C30 H30 114.1 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
C4 C5 C1 109.3(3) . . ?
C4 C5 C10 127.1(3) . . ?
C10 C5 C1 123.6(3) . . ?
C6 C1 Si 110.69(18) . . ?
C5 C1 Si 109.46(18) . . ?
C5 C1 C6 109.7(2) . . ?
C2 C1 Si 115.08(19) . . ?
C2 C1 C6 109.0(2) . . ?
C2 C1 C5 102.5(2) . . ?
N1 C18 C21A 107.7(3) . . ?
N1 C18 C19A 113.4(3) . . ?
N1 C18 C20A 106.8(3) . . ?
N1 C18 C19B 106.1(4) . . ?
N1 C18 C21B 106.8(4) . . ?
C21A C18 C19A 109.8(4) . . ?
C21A C18 C20A 109.5(4) . . ?
C19A C18 C20A 109.5(4) . . ?
C20B C18 N1 115.5(4) . . ?
C20B C18 C19B 112.0(6) . . ?
C20B C18 C21B 110.3(6) . . ?
C21B C18 C19B 105.5(5) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
Ir C31 H31 113.6 . . ?
C30 C31 Ir 71.21(16) . . ?
C30 C31 H31 113.6 . . ?
C30 C31 C32 124.8(3) . . ?
C32 C31 Ir 112.6(2) . . ?
C32 C31 H31 113.6 . . ?
C4 C3 C8 123.2(3) . . ?
C2 C3 C4 109.2(3) . . ?
C2 C3 C8 127.5(3) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C28 C29 C30 112.2(2) . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C7 C2 C1 124.1(2) . . ?
C3 C2 C1 109.4(3) . . ?
C3 C2 C7 126.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C25 C22 C24 108.8(2) . . ?
C23 C22 C25 109.1(2) . . ?
C23 C22 C24 110.5(2) . . ?
N2 C22 C25 106.4(2) . . ?
N2 C22 C24 111.2(2) . . ?
N2 C22 C23 110.7(2) . . ?
N1 C11 C12 126.4(2) . . ?
N1 C11 N2 106.5(2) . . ?
N2 C11 C12 127.0(2) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C12 120.4(3) . . ?
C12 C17 H17 119.8 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
H36A C36 H36B 107.9 . . ?
C26 C36 H36A 109.2 . . ?
C26 C36 H36B 109.2 . . ?
C26 C36 C32 112.1(3) . . ?
C32 C36 H36A 109.2 . . ?
C32 C36 H36B 109.2 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C13 C12 C11 120.0(3) . . ?
C17 C12 C13 119.0(3) . . ?
C17 C12 C11 121.0(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
Ir C27 H27 114.1 . . ?
C26 C27 Ir 72.76(18) . . ?
C26 C27 H27 114.1 . . ?
C26 C27 C28 124.7(3) . . ?
C28 C27 Ir 109.4(2) . . ?
C28 C27 H27 114.1 . . ?
Ir C26 H26 113.8 . . ?
C36 C26 Ir 112.1(2) . . ?
C36 C26 H26 113.8 . . ?
C27 C26 Ir 70.86(17) . . ?
C27 C26 C36 124.7(3) . . ?
C27 C26 H26 113.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 C29 112.9(3) . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C31 C32 C36 113.1(3) . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C36 C32 H32A 109.0 . . ?
C36 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C22 N2 Si 140.65(18) . . ?
C11 N2 Si 91.28(16) . . ?
C11 N2 C22 127.8(2) . . ?
C18 C21A H21A 109.5 . . ?
C18 C21A H21B 109.5 . . ?
C18 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir Si N1 C18 -46.1(3) . . . . ?
Ir Si N1 C11 110.09(15) . . . . ?
Ir Si N2 C22 83.9(3) . . . . ?
Ir Si N2 C11 -102.26(15) . . . . ?
Ir C30 C31 C32 104.9(3) . . . . ?
Ir C30 C29 C28 12.5(3) . . . . ?
Ir C31 C32 C36 35.5(3) . . . . ?
Ir C27 C26 C36 -104.2(3) . . . . ?
Ir C27 C28 C29 35.3(3) . . . . ?
Si N1 C18 C21A -42.7(4) . . . . ?
Si N1 C18 C19A -164.5(3) . . . . ?
Si N1 C18 C20A 74.8(4) . . . . ?
Si N1 C18 C19B -125.0(4) . . . . ?
Si N1 C18 C20B 110.2(5) . . . . ?
Si N1 C18 C21B -12.9(5) . . . . ?
Si N1 C11 C12 -171.9(2) . . . . ?
Si N1 C11 N2 6.2(2) . . . . ?
Si C1 C2 C7 -67.0(3) . . . . ?
Si C1 C2 C3 118.1(2) . . . . ?
N1 Si N2 C22 -169.3(3) . . . . ?
N1 Si N2 C11 4.57(15) . . . . ?
N1 C11 C12 C13 -78.8(4) . . . . ?
N1 C11 C12 C17 99.6(3) . . . . ?
N1 C11 N2 Si -6.3(2) . . . . ?
N1 C11 N2 C22 168.8(2) . . . . ?
C4 C5 C1 Si -122.2(2) . . . . ?
C4 C5 C1 C6 116.2(3) . . . . ?
C4 C5 C1 C2 0.5(3) . . . . ?
C4 C3 C2 C1 0.6(3) . . . . ?
C4 C3 C2 C7 -174.2(3) . . . . ?
C25 C22 N2 Si -1.0(4) . . . . ?
C25 C22 N2 C11 -173.3(2) . . . . ?
C30 C31 C32 C36 -46.8(4) . . . . ?
C30 C29 C28 C27 -31.9(4) . . . . ?
C6 C1 C2 C7 58.1(3) . . . . ?
C6 C1 C2 C3 -116.9(3) . . . . ?
C5 C4 C3 C2 -0.3(3) . . . . ?
C5 C4 C3 C8 179.5(3) . . . . ?
C5 C1 C2 C7 174.3(2) . . . . ?
C5 C1 C2 C3 -0.6(3) . . . . ?
C1 Si N1 C18 97.6(3) . . . . ?
C1 Si N1 C11 -106.28(17) . . . . ?
C1 Si N2 C22 -65.5(3) . . . . ?
C1 Si N2 C11 108.38(17) . . . . ?
C18 N1 C11 C12 -13.5(4) . . . . ?
C18 N1 C11 N2 164.7(2) . . . . ?
C10 C5 C1 Si 58.8(3) . . . . ?
C10 C5 C1 C6 -62.8(3) . . . . ?
C10 C5 C1 C2 -178.6(2) . . . . ?
C31 C30 C29 C28 93.0(4) . . . . ?
C3 C4 C5 C1 -0.1(3) . . . . ?
C3 C4 C5 C10 178.8(3) . . . . ?
C29 C30 C31 Ir -106.5(3) . . . . ?
C29 C30 C31 C32 -1.6(4) . . . . ?
C11 N1 C18 C21A 168.7(3) . . . . ?
C11 N1 C18 C19A 46.9(4) . . . . ?
C11 N1 C18 C20A -73.8(4) . . . . ?
C11 N1 C18 C19B 86.3(5) . . . . ?
C11 N1 C18 C20B -38.5(6) . . . . ?
C11 N1 C18 C21B -161.5(5) . . . . ?
C17 C16 C15 C14 -0.7(5) . . . . ?
C16 C17 C12 C13 0.6(4) . . . . ?
C16 C17 C12 C11 -177.7(2) . . . . ?
C16 C15 C14 C13 0.5(5) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C12 C11 N2 Si 171.9(3) . . . . ?
C12 C11 N2 C22 -13.0(4) . . . . ?
C12 C17 C16 C15 0.1(4) . . . . ?
C24 C22 N2 Si -119.4(3) . . . . ?
C24 C22 N2 C11 68.4(3) . . . . ?
C8 C3 C2 C1 -179.2(3) . . . . ?
C8 C3 C2 C7 6.0(5) . . . . ?
C9 C4 C5 C1 -179.2(3) . . . . ?
C9 C4 C5 C10 -0.2(5) . . . . ?
C9 C4 C3 C2 178.8(3) . . . . ?
C9 C4 C3 C8 -1.4(4) . . . . ?
C14 C13 C12 C11 177.6(3) . . . . ?
C14 C13 C12 C17 -0.8(4) . . . . ?
C26 C36 C32 C31 -30.6(4) . . . . ?
C26 C27 C28 C29 -46.7(4) . . . . ?
C23 C22 N2 Si 117.4(3) . . . . ?
C23 C22 N2 C11 -54.8(3) . . . . ?
C28 C27 C26 Ir 102.0(3) . . . . ?
C28 C27 C26 C36 -2.1(5) . . . . ?
C32 C36 C26 Ir 12.1(3) . . . . ?
C32 C36 C26 C27 93.6(4) . . . . ?
N2 Si N1 C18 -160.7(3) . . . . ?
N2 Si N1 C11 -4.58(15) . . . . ?
N2 C11 C12 C13 103.4(3) . . . . ?
N2 C11 C12 C17 -78.2(4) . . . . ?

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

data_2-SebSK01
_database_code_depnum_ccdc_archive 'CCDC 1531726'
_audit_update_record             
;
2017-02-08 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H38 N2 S Si'
_chemical_formula_sum            'C25 H38 N2 S Si'
_chemical_formula_weight         426.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   9.0839(10)
_cell_length_b                   11.1221(11)
_cell_length_c                   13.3222(15)
_cell_angle_alpha                90.853(9)
_cell_angle_beta                 97.883(9)
_cell_angle_gamma                111.010(8)
_cell_volume                     1241.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8187
_cell_measurement_temperature    210
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      1.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.376
_exptl_crystal_size_min          0.323
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12274
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.259
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      210
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4335
_reflns_number_total             6626
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      0.935
_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)+(0.0682P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1114
_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. Uiso/Uaniso restraints and constraints
Si \\sim N2 \\sim C11 \\sim N1: within 1.7A with sigma of 0.002 and sigma for
terminal atoms of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_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
S S 0.70195(5) 0.85780(4) 0.36432(3) 0.04833(13) Uani 1 1 d . . . . .
Si Si 0.49559(4) 0.77261(3) 0.27357(3) 0.03065(11) Uani 1 1 d . U . . .
N1 N 0.43440(13) 0.59851(10) 0.24465(8) 0.0285(2) Uani 1 1 d . U . . .
N2 N 0.31465(13) 0.69110(10) 0.32875(9) 0.0304(2) Uani 1 1 d . U . . .
C1 C 0.44856(17) 0.85574(13) 0.15474(12) 0.0383(3) Uani 1 1 d . . . . .
C2 C 0.40327(19) 0.96504(14) 0.19150(13) 0.0438(4) Uani 1 1 d . . . . .
C3 C 0.24800(19) 0.93950(14) 0.15767(13) 0.0436(4) Uani 1 1 d . . . . .
C4 C 0.18238(18) 0.81956(15) 0.09371(11) 0.0394(3) Uani 1 1 d . . . . .
C5 C 0.29743(19) 0.77117(14) 0.08865(11) 0.0390(3) Uani 1 1 d . . . . .
C6 C 0.5968(2) 0.90203(18) 0.10006(15) 0.0593(5) Uani 1 1 d . . . . .
H6A H 0.689677 0.953158 0.148053 0.089 Uiso 1 1 calc GR . . . .
H6B H 0.579620 0.954198 0.045234 0.089 Uiso 1 1 calc GR . . . .
H6C H 0.614155 0.827763 0.072604 0.089 Uiso 1 1 calc GR . . . .
C7 C 0.5199(2) 1.08391(15) 0.25324(18) 0.0677(6) Uani 1 1 d . . . . .
H7A H 0.586552 1.058995 0.305625 0.102 Uiso 1 1 calc GR . . . .
H7B H 0.461810 1.128554 0.284577 0.102 Uiso 1 1 calc GR . . . .
H7C H 0.586290 1.140702 0.209270 0.102 Uiso 1 1 calc GR . . . .
C8 C 0.1519(2) 1.01915(18) 0.17914(17) 0.0665(6) Uani 1 1 d . . . . .
H8A H 0.118746 1.052353 0.116618 0.100 Uiso 1 1 calc GR . . . .
H8B H 0.216291 1.090631 0.227746 0.100 Uiso 1 1 calc GR . . . .
H8C H 0.058380 0.966026 0.206962 0.100 Uiso 1 1 calc GR . . . .
C9 C 0.0123(2) 0.76430(19) 0.04176(14) 0.0573(5) Uani 1 1 d . . . . .
H9A H -0.003212 0.817418 -0.012768 0.086 Uiso 1 1 calc GR . . . .
H9B H -0.058465 0.762658 0.090457 0.086 Uiso 1 1 calc GR . . . .
H9C H -0.011226 0.677144 0.014030 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.2826(2) 0.65673(18) 0.02273(13) 0.0552(5) Uani 1 1 d . . . . .
H10A H 0.345744 0.684871 -0.031510 0.083 Uiso 1 1 calc GR . . . .
H10B H 0.171593 0.611916 -0.006178 0.083 Uiso 1 1 calc GR . . . .
H10C H 0.320799 0.598895 0.062979 0.083 Uiso 1 1 calc GR . . . .
C11 C 0.31315(16) 0.57677(12) 0.29707(10) 0.0282(3) Uani 1 1 d . U . . .
C12 C 0.19462(16) 0.44728(12) 0.31023(10) 0.0311(3) Uani 1 1 d . . . . .
C13 C 0.06064(18) 0.39667(13) 0.23680(12) 0.0392(3) Uani 1 1 d . . . . .
H13 H 0.042640 0.446605 0.183538 0.047 Uiso 1 1 calc R . . . .
C14 C -0.0464(2) 0.27283(15) 0.24192(14) 0.0483(4) Uani 1 1 d . . . . .
H14 H -0.137324 0.238791 0.192099 0.058 Uiso 1 1 calc R . . . .
C15 C -0.0209(2) 0.19931(15) 0.31918(14) 0.0503(4) Uani 1 1 d . . . . .
H15 H -0.093656 0.114797 0.321869 0.060 Uiso 1 1 calc R . . . .
C16 C 0.1108(2) 0.24901(15) 0.39265(13) 0.0468(4) Uani 1 1 d . . . . .
H16 H 0.127492 0.198564 0.445864 0.056 Uiso 1 1 calc R . . . .
C17 C 0.21957(19) 0.37328(13) 0.38882(11) 0.0375(3) Uani 1 1 d . . . . .
H17 H 0.309644 0.407069 0.439272 0.045 Uiso 1 1 calc R . . . .
C18 C 0.51539(17) 0.51098(13) 0.21770(11) 0.0332(3) Uani 1 1 d . . . . .
C19 C 0.64194(19) 0.58635(15) 0.15464(12) 0.0426(4) Uani 1 1 d . . . . .
H19A H 0.590495 0.605495 0.091468 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.704215 0.535123 0.139976 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.711621 0.666374 0.192370 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.5995(2) 0.47719(15) 0.31450(12) 0.0458(4) Uani 1 1 d . . . . .
H20A H 0.668952 0.555994 0.353925 0.069 Uiso 1 1 calc GR . . . .
H20B H 0.662375 0.427958 0.296584 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.520516 0.426197 0.354410 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.4000(2) 0.38804(14) 0.15643(13) 0.0448(4) Uani 1 1 d . . . . .
H21A H 0.325408 0.336622 0.198761 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.459625 0.338588 0.133717 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.341807 0.410935 0.097940 0.067 Uiso 1 1 calc GR . . . .
C22 C 0.21311(18) 0.72317(13) 0.39545(11) 0.0360(3) Uani 1 1 d . . . . .
C23 C 0.2884(2) 0.86739(15) 0.42426(14) 0.0550(5) Uani 1 1 d . . . . .
H23A H 0.398663 0.889096 0.454975 0.083 Uiso 1 1 calc GR . . . .
H23B H 0.230296 0.890677 0.472327 0.083 Uiso 1 1 calc GR . . . .
H23C H 0.284119 0.914422 0.363870 0.083 Uiso 1 1 calc GR . . . .
C24 C 0.0456(2) 0.68984(18) 0.33985(15) 0.0568(5) Uani 1 1 d . . . . .
H24A H 0.049367 0.731461 0.276283 0.085 Uiso 1 1 calc GR . . . .
H24B H -0.015836 0.719626 0.381469 0.085 Uiso 1 1 calc GR . . . .
H24C H -0.004278 0.597019 0.326077 0.085 Uiso 1 1 calc GR . . . .
C25 C 0.2140(3) 0.6524(2) 0.49237(13) 0.0641(6) Uani 1 1 d . . . . .
H25A H 0.156039 0.560652 0.476583 0.096 Uiso 1 1 calc GR . . . .
H25B H 0.163275 0.684487 0.540405 0.096 Uiso 1 1 calc GR . . . .
H25C H 0.323222 0.667023 0.521869 0.096 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
S Si 1.9860(6) . ?
Si N1 1.8314(11) . ?
Si N2 1.8294(12) . ?
Si C1 1.9196(15) . ?
N1 C11 1.3357(17) . ?
N1 C18 1.4811(17) . ?
N2 C11 1.3287(16) . ?
N2 C22 1.4896(18) . ?
C1 C2 1.511(2) . ?
C1 C5 1.504(2) . ?
C1 C6 1.547(2) . ?
C2 C3 1.345(2) . ?
C2 C7 1.507(2) . ?
C3 C4 1.455(2) . ?
C3 C8 1.498(2) . ?
C4 C5 1.345(2) . ?
C4 C9 1.502(2) . ?
C5 C10 1.490(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.4872(18) . ?
C12 C13 1.386(2) . ?
C12 C17 1.3853(19) . ?
C13 H13 0.9400 . ?
C13 C14 1.381(2) . ?
C14 H14 0.9400 . ?
C14 C15 1.370(2) . ?
C15 H15 0.9400 . ?
C15 C16 1.373(2) . ?
C16 H16 0.9400 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9400 . ?
C18 C19 1.525(2) . ?
C18 C20 1.529(2) . ?
C18 C21 1.5294(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.520(2) . ?
C22 C24 1.510(2) . ?
C22 C25 1.523(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si S 116.46(4) . . ?
N1 Si C1 110.64(6) . . ?
N2 Si S 119.59(4) . . ?
N2 Si N1 71.75(5) . . ?
N2 Si C1 110.66(6) . . ?
C1 Si S 118.71(5) . . ?
C11 N1 Si 90.29(8) . . ?
C11 N1 C18 129.64(11) . . ?
C18 N1 Si 135.26(9) . . ?
C11 N2 Si 90.60(8) . . ?
C11 N2 C22 129.82(11) . . ?
C22 N2 Si 139.04(9) . . ?
C2 C1 Si 106.18(11) . . ?
C2 C1 C6 113.13(13) . . ?
C5 C1 Si 111.58(9) . . ?
C5 C1 C2 102.32(12) . . ?
C5 C1 C6 114.43(14) . . ?
C6 C1 Si 108.83(10) . . ?
C3 C2 C1 109.16(14) . . ?
C3 C2 C7 127.26(15) . . ?
C7 C2 C1 123.55(14) . . ?
C2 C3 C4 109.53(14) . . ?
C2 C3 C8 127.22(16) . . ?
C4 C3 C8 123.24(15) . . ?
C3 C4 C9 123.35(14) . . ?
C5 C4 C3 109.27(14) . . ?
C5 C4 C9 127.37(15) . . ?
C4 C5 C1 109.52(14) . . ?
C4 C5 C10 125.75(15) . . ?
C10 C5 C1 124.60(14) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 125.02(12) . . ?
N2 C11 N1 107.25(11) . . ?
N2 C11 C12 127.63(12) . . ?
C13 C12 C11 118.04(12) . . ?
C17 C12 C11 122.21(13) . . ?
C17 C12 C13 119.60(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.97(15) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.39(16) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.03(14) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.39(15) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.63(15) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N1 C18 C19 106.60(11) . . ?
N1 C18 C20 109.47(12) . . ?
N1 C18 C21 112.30(12) . . ?
C19 C18 C20 108.27(12) . . ?
C19 C18 C21 109.69(12) . . ?
C20 C18 C21 110.36(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 107.15(12) . . ?
N2 C22 C24 110.45(12) . . ?
N2 C22 C25 109.68(12) . . ?
C23 C22 C25 108.14(14) . . ?
C24 C22 C23 109.97(13) . . ?
C24 C22 C25 111.34(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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

data_3-seb274-1
_database_code_depnum_ccdc_archive 'CCDC 1531727'
_audit_update_record             
;
2017-02-08 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H38 N2 Se Si'
_chemical_formula_sum            'C25 H38 N2 Se Si'
_chemical_formula_weight         473.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_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                   9.1397(3)
_cell_length_b                   11.1309(4)
_cell_length_c                   13.2353(5)
_cell_angle_alpha                90.604(3)
_cell_angle_beta                 97.098(3)
_cell_angle_gamma                110.986(3)
_cell_volume                     1245.34(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35059
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      1.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.235
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47169
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.220
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5447
_reflns_number_total             6727
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0257
_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)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0716
_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 Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_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
Se Se 0.69895(2) 0.84866(2) 0.37644(2) 0.03075(6) Uani 1 1 d . . . . .
Si Si 0.48363(4) 0.76387(3) 0.27585(3) 0.01862(8) Uani 1 1 d . . . . .
N1 N 0.30046(12) 0.68232(10) 0.32929(8) 0.0191(2) Uani 1 1 d . . . . .
N2 N 0.42235(12) 0.59044(10) 0.24461(8) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.44229(15) 0.85149(13) 0.15677(11) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.29405(16) 0.76754(14) 0.09000(10) 0.0255(3) Uani 1 1 d . . . . .
C3 C 0.17805(16) 0.81490(14) 0.09654(11) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.24162(17) 0.93397(14) 0.16171(12) 0.0284(3) Uani 1 1 d . . . . .
C5 C 0.39572(16) 0.95959(13) 0.19526(12) 0.0285(3) Uani 1 1 d . . . . .
C6 C 0.59107(18) 0.89943(16) 0.10279(13) 0.0368(4) Uani 1 1 d . . . . .
H6A H 0.682567 0.949929 0.151997 0.055 Uiso 1 1 calc GR . . . .
H6B H 0.575599 0.953523 0.047625 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.609715 0.825326 0.074406 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.50910(19) 1.07684(14) 0.25763(15) 0.0428(4) Uani 1 1 d . . . . .
H7A H 0.581908 1.132357 0.214320 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.569454 1.050309 0.313590 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.449928 1.124363 0.285666 0.064 Uiso 1 1 calc GR . . . .
C8 C 0.1434(2) 1.01129(17) 0.18436(15) 0.0432(4) Uani 1 1 d . . . . .
H8A H 0.113241 1.047885 0.121721 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.204903 1.081144 0.235504 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.047963 0.955361 0.210655 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.01012(18) 0.76066(17) 0.04518(12) 0.0373(4) Uani 1 1 d . . . . .
H9A H -0.005782 0.817144 -0.007952 0.056 Uiso 1 1 calc GR . . . .
H9B H -0.061694 0.754908 0.095655 0.056 Uiso 1 1 calc GR . . . .
H9C H -0.011820 0.674522 0.014296 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.28356(19) 0.65574(16) 0.02248(11) 0.0362(4) Uani 1 1 d . . . . .
H10A H 0.357260 0.685636 -0.027704 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.175469 0.615759 -0.012986 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.311049 0.592387 0.063791 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.29829(14) 0.56741(12) 0.29631(9) 0.0177(2) Uani 1 1 d . . . . .
C12 C 0.17717(14) 0.43862(12) 0.30616(10) 0.0192(2) Uani 1 1 d . . . . .
C13 C 0.19532(15) 0.35836(12) 0.38287(10) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.283244 0.388313 0.435207 0.027 Uiso 1 1 calc R . . . .
C14 C 0.08449(17) 0.23450(13) 0.38255(11) 0.0269(3) Uani 1 1 d . . . . .
H14 H 0.096819 0.179739 0.434868 0.032 Uiso 1 1 calc R . . . .
C15 C -0.04364(17) 0.19029(13) 0.30668(12) 0.0295(3) Uani 1 1 d . . . . .
H15 H -0.118526 0.105081 0.306447 0.035 Uiso 1 1 calc R . . . .
C16 C -0.06268(16) 0.27024(14) 0.23112(11) 0.0292(3) Uani 1 1 d . . . . .
H16 H -0.151483 0.240187 0.179408 0.035 Uiso 1 1 calc R . . . .
C17 C 0.04772(15) 0.39464(13) 0.23048(10) 0.0246(3) Uani 1 1 d . . . . .
H17 H 0.034457 0.449315 0.178324 0.030 Uiso 1 1 calc R . . . .
C18 C 0.19955(16) 0.71281(13) 0.39822(10) 0.0228(3) Uani 1 1 d . . . . .
C19 C 0.27207(19) 0.85710(14) 0.42623(12) 0.0342(3) Uani 1 1 d . . . . .
H19A H 0.383145 0.880138 0.455450 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.214083 0.879437 0.476341 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.265626 0.904540 0.364914 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.2047(2) 0.64209(16) 0.49571(11) 0.0366(4) Uani 1 1 d . . . . .
H20A H 0.152647 0.549037 0.480006 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.149695 0.670215 0.544720 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.315029 0.661516 0.525132 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.03154(17) 0.67734(16) 0.34469(12) 0.0345(3) Uani 1 1 d . . . . .
H21A H 0.033563 0.716681 0.278734 0.052 Uiso 1 1 calc GR . . . .
H21B H -0.029322 0.709024 0.386979 0.052 Uiso 1 1 calc GR . . . .
H21C H -0.018041 0.583411 0.333816 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.50194(15) 0.50173(12) 0.21693(10) 0.0211(3) Uani 1 1 d . . . . .
C23 C 0.63062(16) 0.57831(14) 0.15396(11) 0.0284(3) Uani 1 1 d . . . . .
H23A H 0.581270 0.599300 0.089973 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.693133 0.526522 0.138866 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.699820 0.658135 0.192722 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.58142(17) 0.46464(14) 0.31368(11) 0.0283(3) Uani 1 1 d . . . . .
H24A H 0.651429 0.542901 0.354067 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.643446 0.413983 0.295091 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.500363 0.413252 0.353938 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.38757(17) 0.38083(13) 0.15398(11) 0.0285(3) Uani 1 1 d . . . . .
H25A H 0.309516 0.328973 0.195942 0.043 Uiso 1 1 calc GR . . . .
H25B H 0.446934 0.329952 0.131466 0.043 Uiso 1 1 calc GR . . . .
H25C H 0.333172 0.406312 0.094285 0.043 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
Se Si 2.1288(4) . ?
Si N1 1.8288(11) . ?
Si N2 1.8338(11) . ?
Si C1 1.9306(14) . ?
N1 C11 1.3397(15) . ?
N1 C18 1.4912(16) . ?
N2 C11 1.3442(15) . ?
N2 C22 1.4869(15) . ?
C1 C2 1.5065(19) . ?
C1 C5 1.5153(19) . ?
C1 C6 1.5403(19) . ?
C2 C3 1.3532(19) . ?
C2 C10 1.492(2) . ?
C3 C4 1.462(2) . ?
C3 C9 1.501(2) . ?
C4 C5 1.348(2) . ?
C4 C8 1.500(2) . ?
C5 C7 1.502(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4834(17) . ?
C12 C13 1.3928(18) . ?
C12 C17 1.3874(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3876(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3918(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.5233(19) . ?
C18 C20 1.523(2) . ?
C18 C21 1.5188(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5309(18) . ?
C22 C24 1.5277(18) . ?
C22 C25 1.5334(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N1 Si Se 119.13(4) . . ?
N1 Si N2 72.08(5) . . ?
N1 Si C1 110.23(5) . . ?
N2 Si Se 115.83(4) . . ?
N2 Si C1 110.53(6) . . ?
C1 Si Se 119.66(4) . . ?
C11 N1 Si 90.68(8) . . ?
C11 N1 C18 129.39(11) . . ?
C18 N1 Si 139.07(9) . . ?
C11 N2 Si 90.32(7) . . ?
C11 N2 C22 129.20(10) . . ?
C22 N2 Si 135.81(8) . . ?
C2 C1 Si 110.71(9) . . ?
C2 C1 C5 102.69(11) . . ?
C2 C1 C6 114.68(12) . . ?
C5 C1 Si 105.84(10) . . ?
C5 C1 C6 113.28(12) . . ?
C6 C1 Si 109.19(9) . . ?
C3 C2 C1 109.27(12) . . ?
C3 C2 C10 126.32(14) . . ?
C10 C2 C1 124.28(12) . . ?
C2 C3 C4 109.22(12) . . ?
C2 C3 C9 127.72(14) . . ?
C4 C3 C9 123.04(13) . . ?
C3 C4 C8 122.75(13) . . ?
C5 C4 C3 109.58(12) . . ?
C5 C4 C8 127.67(15) . . ?
C4 C5 C1 109.03(13) . . ?
C4 C5 C7 127.23(13) . . ?
C7 C5 C1 123.70(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 N2 106.82(10) . . ?
N1 C11 C12 127.77(11) . . ?
N2 C11 C12 125.24(11) . . ?
C13 C12 C11 122.60(11) . . ?
C17 C12 C11 117.40(11) . . ?
C17 C12 C13 119.81(12) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.76(12) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.44(13) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.87(13) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.26(13) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.86(13) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N1 C18 C19 107.23(11) . . ?
N1 C18 C20 109.17(11) . . ?
N1 C18 C21 110.44(11) . . ?
C20 C18 C19 108.12(12) . . ?
C21 C18 C19 110.12(12) . . ?
C21 C18 C20 111.64(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 106.22(10) . . ?
N2 C22 C24 109.57(10) . . ?
N2 C22 C25 112.38(10) . . ?
C23 C22 C25 109.59(11) . . ?
C24 C22 C23 108.42(11) . . ?
C24 C22 C25 110.50(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
