# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rh070b
_database_code_depnum_ccdc_archive 'CCDC 1945081'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled Nov 22 2016 11:51:51 for OlexSys, GUI svn.r5269)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H54 N4 Si2'
_chemical_formula_sum            'C42 H54 N4 Si2'
_chemical_formula_weight         671.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H54 N4 Si2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6814(2)
_cell_length_b                   18.1633(2)
_cell_length_c                   12.39478(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.6934(12)
_cell_angle_gamma                90
_cell_volume                     3960.98(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18297
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.1200
_cell_measurement_theta_min      3.4510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 1 -1 0.0541
11 -1 0 0.0944
3 3 7 0.1314
-3 -3 -7 0.1314
2 -4 -8 0.1324
-1 8 -6 0.0779
-5 9 4 0.1109
2 -10 4 0.1101
4 -11 1 0.1115
6 -5 6 0.1130
8 -7 2 0.1045
7 -6 -6 0.1405
8 5 -5 0.1014
2 10 4 0.1035
-5 -10 -1 0.1252
-8 -8 3 0.1304
8 5 4 0.1120

_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.158
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.0032 1.0135 -0.9926 -0.6561 -0.7091 -0.2048
11.0033 -1.0123 -0.0071 0.6498 0.6453 0.3119
3.0022 2.9897 6.9972 0.4091 0.4434 -0.7610
-3.0022 -2.9897 -6.9972 -0.4091 -0.4434 0.7610
1.9991 -3.9943 -8.0004 -0.1513 -0.1840 1.0259
-0.9964 8.0125 -5.9931 0.3589 -0.8764 0.3820
-4.9976 9.0050 4.0062 0.2214 -0.5072 -0.8214
1.9959 -10.0121 3.9922 -0.4222 0.9121 -0.0832
3.9962 -11.0111 0.9916 -0.3697 0.8828 0.3189
5.9995 -5.0164 5.9917 0.1353 0.9799 -0.3417
7.9994 -7.0146 1.9909 0.1240 0.9416 0.1970
6.9998 -6.0031 -6.0051 0.0675 0.3220 0.9989
8.0052 5.0001 -5.0004 0.7712 -0.1647 0.5942
2.0052 9.9980 4.0025 0.7291 -0.1864 -0.6710
-5.0063 -9.9985 -1.0018 -0.9034 0.2171 0.2726
-8.0065 -7.9992 2.9995 -0.9564 0.2017 -0.2918
8.0049 4.9890 3.9964 0.8271 0.4102 -0.3700

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37060
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.241
_diffrn_reflns_theta_min         3.497
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9790
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  21.00   1.00    1.00    --  -41.80  98.00   6.00  103
  2  ω      0.00  82.00   1.00    1.00    --   41.80 -98.00-101.00   82
  3  ω     28.00  93.00   1.00    5.00    --  109.13 -98.00-101.00   65
  4  ω    100.00 178.00   1.00    5.00    --  109.13  98.00   6.00   78
  5  ω    -96.00  -2.00   1.00    1.00    --  -41.80 125.00 150.00   94
  6  ω   -116.00 -17.00   1.00    1.00    --  -41.80 -38.00  60.00   99
  7  ω     81.00 178.00   1.00    5.00    --  109.13  30.00 -60.00   97
  8  ω     81.00 178.00   1.00    5.00    --  109.13  30.00  30.00   97
  9  ω     37.00 138.00   1.00    5.00    --  109.13 -61.00 -90.00  101
 10  ω     26.00 109.00   1.00    5.00    --  109.13 -94.00 120.00   83
 11  ω     83.00 178.00   1.00    5.00    --  109.13  45.00  90.00   95
 12  ω   -114.00 -14.00   1.00    1.00    --  -41.80 -57.00 150.00  100
 13  ω   -118.00  -9.00   1.00    1.00    --  -41.80 -77.00 -90.00  109
 14  ω   -114.00 -14.00   1.00    1.00    --  -41.80 -57.00   0.00  100
 15  ω     80.00 178.00   1.00    5.00    --  109.13  61.00 -30.00   98
 16  ω     83.00 178.00   1.00    5.00    --  109.13  45.00 150.00   95
 17  ω     81.00 178.00   1.00    5.00    --  109.13  30.00-150.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0643536000
_diffrn_orient_matrix_UB_12      0.0575015000
_diffrn_orient_matrix_UB_13      0.0062870000
_diffrn_orient_matrix_UB_21      0.0536280000
_diffrn_orient_matrix_UB_22      -0.0549592000
_diffrn_orient_matrix_UB_23      0.0638381000
_diffrn_orient_matrix_UB_31      0.0255818000
_diffrn_orient_matrix_UB_32      -0.0293306000
_diffrn_orient_matrix_UB_33      -0.1071999000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7199
_reflns_number_total             8026
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.058
_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)+(0.1145P)²+0.8185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1624
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C24(H24), C34(H34), C37(H37), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.34570(2) 0.49392(2) 0.37325(3) 0.01972(13) Uani 1 1 d . . . . .
Si2 Si 0.08173(2) 0.61546(2) -0.22967(4) 0.02363(14) Uani 1 1 d . . . . .
N1 N 0.64296(7) 0.66867(7) -0.09176(10) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.56870(7) 0.74719(7) -0.21542(11) 0.0197(3) Uani 1 1 d . . . . .
N3 N 0.52854(7) 0.57162(7) 0.08280(10) 0.0185(3) Uani 1 1 d . . . . .
N4 N 0.36953(7) 0.70690(7) -0.21655(11) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.57858(8) 0.64231(8) -0.05727(12) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.63486(8) 0.72153(8) -0.16742(12) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.50515(8) 0.71941(8) -0.18071(12) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.50740(8) 0.66843(8) -0.09684(12) 0.0199(3) Uani 1 1 d . . . . .
H4 H 0.4624 0.6522 -0.0680 0.024 Uiso 1 1 calc R . . . .
C5 C 0.70540(8) 0.75345(8) -0.20346(13) 0.0207(3) Uani 1 1 d . . . . .
C6 C 0.77516(10) 0.74262(10) -0.14290(16) 0.0305(4) Uani 1 1 d . . . . .
H6 H 0.7778 0.7142 -0.0783 0.037 Uiso 1 1 calc R . . . .
C7 C 0.84069(10) 0.77315(11) -0.17657(18) 0.0382(5) Uani 1 1 d . . . . .
H7 H 0.8880 0.7658 -0.1345 0.046 Uiso 1 1 calc R . . . .
C8 C 0.83777(10) 0.81420(10) -0.27083(17) 0.0341(4) Uani 1 1 d . . . . .
H8 H 0.8829 0.8349 -0.2936 0.041 Uiso 1 1 calc R . . . .
C9 C 0.76852(9) 0.82503(9) -0.33220(15) 0.0280(3) Uani 1 1 d . . . . .
H9 H 0.7663 0.8529 -0.3973 0.034 Uiso 1 1 calc R . . . .
C10 C 0.70287(9) 0.79515(9) -0.29844(14) 0.0237(3) Uani 1 1 d . . . . .
H10 H 0.6556 0.8031 -0.3403 0.028 Uiso 1 1 calc R . . . .
C11 C 0.58721(8) 0.58169(8) 0.02379(12) 0.0187(3) Uani 1 1 d . . . . .
C12 C 0.53506(8) 0.51801(8) 0.15819(13) 0.0193(3) Uani 1 1 d . . . . .
C13 C 0.59885(9) 0.47228(8) 0.17458(13) 0.0212(3) Uani 1 1 d . . . . .
H13 H 0.6015 0.4349 0.2285 0.025 Uiso 1 1 calc R . . . .
C14 C 0.65780(9) 0.48242(9) 0.11096(14) 0.0233(3) Uani 1 1 d . . . . .
H14 H 0.7014 0.4516 0.1196 0.028 Uiso 1 1 calc R . . . .
C15 C 0.65254(8) 0.53822(8) 0.03436(13) 0.0216(3) Uani 1 1 d . . . . .
H15 H 0.6925 0.5467 -0.0100 0.026 Uiso 1 1 calc R . . . .
C16 C 0.47288(9) 0.50959(8) 0.22401(13) 0.0207(3) Uani 1 1 d . . . . .
C17 C 0.42206(9) 0.50202(8) 0.28131(13) 0.0220(3) Uani 1 1 d . . . . .
C18 C 0.32458(10) 0.59254(9) 0.40946(14) 0.0267(3) Uani 1 1 d . . . . .
H18 H 0.3182 0.6203 0.3394 0.032 Uiso 1 1 calc R . . . .
C19 C 0.39310(11) 0.62726(10) 0.47657(16) 0.0339(4) Uani 1 1 d . . . . .
H19A H 0.4013 0.6025 0.5470 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.3833 0.6797 0.4876 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.4385 0.6217 0.4379 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.25139(11) 0.60504(11) 0.46352(18) 0.0389(4) Uani 1 1 d . . . . .
H20A H 0.2081 0.5848 0.4174 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.2438 0.6579 0.4736 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.2554 0.5804 0.5342 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.26378(9) 0.44755(9) 0.28992(13) 0.0255(3) Uani 1 1 d . . . . .
H21 H 0.2865 0.4063 0.2505 0.031 Uiso 1 1 calc R . . . .
C22 C 0.22672(11) 0.49942(11) 0.20231(16) 0.0347(4) Uani 1 1 d . . . . .
H22A H 0.1987 0.5381 0.2365 0.052 Uiso 1 1 calc GR . . . .
H22B H 0.1916 0.4714 0.1517 0.052 Uiso 1 1 calc GR . . . .
H22C H 0.2662 0.5219 0.1628 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.20346(10) 0.41234(11) 0.35468(16) 0.0349(4) Uani 1 1 d . . . . .
H23A H 0.2275 0.3754 0.4045 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.1645 0.3887 0.3046 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.1799 0.4505 0.3962 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.38758(9) 0.43574(9) 0.48994(13) 0.0241(3) Uani 1 1 d . . . . .
H24 H 0.4377 0.4583 0.5157 0.029 Uiso 1 1 calc R . . . .
C25 C 0.34111(11) 0.43364(11) 0.58811(15) 0.0343(4) Uani 1 1 d . . . . .
H25A H 0.3316 0.4840 0.6116 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.3695 0.4067 0.6475 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.2925 0.4089 0.5679 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.40440(10) 0.35772(9) 0.45174(15) 0.0304(4) Uani 1 1 d . . . . .
H26A H 0.3566 0.3332 0.4262 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.4303 0.3297 0.5122 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.4371 0.3604 0.3924 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.43163(8) 0.74361(8) -0.23958(13) 0.0196(3) Uani 1 1 d . . . . .
C28 C 0.43015(9) 0.79979(8) -0.31624(14) 0.0226(3) Uani 1 1 d . . . . .
H28 H 0.4756 0.8244 -0.3302 0.027 Uiso 1 1 calc R . . . .
C29 C 0.36083(9) 0.81910(9) -0.37184(14) 0.0250(3) Uani 1 1 d . . . . .
H29 H 0.3579 0.8577 -0.4238 0.030 Uiso 1 1 calc R . . . .
C30 C 0.29625(9) 0.78113(9) -0.35025(14) 0.0244(3) Uani 1 1 d . . . . .
H30 H 0.2482 0.7926 -0.3878 0.029 Uiso 1 1 calc R . . . .
C31 C 0.30324(9) 0.72556(8) -0.27202(14) 0.0221(3) Uani 1 1 d . . . . .
C32 C 0.23652(9) 0.68423(8) -0.25040(14) 0.0237(3) Uani 1 1 d . . . . .
C33 C 0.17866(9) 0.65172(9) -0.23829(15) 0.0274(4) Uani 1 1 d . . . . .
C34 C 0.01934(10) 0.67566(12) -0.32566(18) 0.0389(5) Uani 1 1 d . . . . .
H34 H -0.0348 0.6638 -0.3161 0.047 Uiso 1 1 calc R . . . .
C35 C 0.03132(15) 0.66295(17) -0.4450(2) 0.0580(7) Uani 1 1 d . . . . .
H35A H 0.0846 0.6723 -0.4559 0.087 Uiso 1 1 calc GR . . . .
H35B H -0.0014 0.6965 -0.4907 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.0184 0.6119 -0.4649 0.087 Uiso 1 1 calc GR . . . .
C36 C 0.03287(12) 0.75731(12) -0.2965(2) 0.0519(6) Uani 1 1 d . . . . .
H36A H 0.0213 0.7659 -0.2219 0.078 Uiso 1 1 calc GR . . . .
H36B H -0.0002 0.7881 -0.3461 0.078 Uiso 1 1 calc GR . . . .
H36C H 0.0861 0.7699 -0.3031 0.078 Uiso 1 1 calc GR . . . .
C37 C 0.05952(10) 0.63103(9) -0.08531(15) 0.0287(4) Uani 1 1 d . . . . .
H37 H 0.0624 0.6853 -0.0718 0.034 Uiso 1 1 calc R . . . .
C38 C -0.02085(11) 0.60642(12) -0.06530(18) 0.0382(4) Uani 1 1 d . . . . .
H38A H -0.0581 0.6315 -0.1164 0.057 Uiso 1 1 calc GR . . . .
H38B H -0.0304 0.6189 0.0091 0.057 Uiso 1 1 calc GR . . . .
H38C H -0.0255 0.5531 -0.0757 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.11862(12) 0.59481(12) -0.00388(17) 0.0402(4) Uani 1 1 d . . . . .
H39A H 0.1162 0.5412 -0.0129 0.060 Uiso 1 1 calc GR . . . .
H39B H 0.1081 0.6077 0.0699 0.060 Uiso 1 1 calc GR . . . .
H39C H 0.1694 0.6123 -0.0165 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.07912(10) 0.51435(10) -0.26568(16) 0.0313(4) Uani 1 1 d . . . . .
H40 H 0.0989 0.4870 -0.1988 0.038 Uiso 1 1 calc R . . . .
C41 C 0.13077(14) 0.49466(12) -0.3536(2) 0.0451(5) Uani 1 1 d . . . . .
H41A H 0.1142 0.5217 -0.4202 0.068 Uiso 1 1 calc GR . . . .
H41B H 0.1278 0.4416 -0.3679 0.068 Uiso 1 1 calc GR . . . .
H41C H 0.1833 0.5081 -0.3289 0.068 Uiso 1 1 calc GR . . . .
C42 C -0.00231(13) 0.48596(13) -0.2979(2) 0.0470(5) Uani 1 1 d . . . . .
H42A H -0.0347 0.4984 -0.2407 0.070 Uiso 1 1 calc GR . . . .
H42B H -0.0012 0.4324 -0.3072 0.070 Uiso 1 1 calc GR . . . .
H42C H -0.0227 0.5091 -0.3661 0.070 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 C17 1.8570(17) . ?
Si1 C18 1.8929(16) . ?
Si1 C21 1.8913(16) . ?
Si1 C24 1.8827(16) . ?
Si2 C33 1.8489(17) . ?
Si2 C34 1.8889(18) . ?
Si2 C37 1.8908(19) . ?
Si2 C40 1.8893(18) . ?
N1 C1 1.3432(19) . ?
N1 C2 1.340(2) . ?
N2 C2 1.3422(19) . ?
N2 C3 1.3411(19) . ?
N3 C11 1.340(2) . ?
N3 C12 1.347(2) . ?
N4 C27 1.3394(19) . ?
N4 C31 1.342(2) . ?
C1 C4 1.388(2) . ?
C1 C11 1.488(2) . ?
C2 C5 1.484(2) . ?
C3 C4 1.390(2) . ?
C3 C27 1.492(2) . ?
C5 C6 1.393(2) . ?
C5 C10 1.397(2) . ?
C6 C7 1.386(2) . ?
C7 C8 1.383(3) . ?
C8 C9 1.390(2) . ?
C9 C10 1.383(2) . ?
C11 C15 1.395(2) . ?
C12 C13 1.399(2) . ?
C12 C16 1.441(2) . ?
C13 C14 1.380(2) . ?
C14 C15 1.386(2) . ?
C16 C17 1.207(2) . ?
C18 C19 1.535(2) . ?
C18 C20 1.532(2) . ?
C21 C22 1.535(2) . ?
C21 C23 1.537(2) . ?
C24 C25 1.535(2) . ?
C24 C26 1.533(2) . ?
C27 C28 1.393(2) . ?
C28 C29 1.390(2) . ?
C29 C30 1.383(2) . ?
C30 C31 1.397(2) . ?
C31 C32 1.446(2) . ?
C32 C33 1.203(2) . ?
C34 C35 1.533(3) . ?
C34 C36 1.540(3) . ?
C37 C38 1.533(2) . ?
C37 C39 1.528(3) . ?
C40 C41 1.532(3) . ?
C40 C42 1.544(3) . ?

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
C17 Si1 C18 104.07(7) . . ?
C17 Si1 C21 105.32(7) . . ?
C17 Si1 C24 105.15(7) . . ?
C21 Si1 C18 113.11(8) . . ?
C24 Si1 C18 114.88(8) . . ?
C24 Si1 C21 113.02(7) . . ?
C33 Si2 C34 104.13(8) . . ?
C33 Si2 C37 106.39(8) . . ?
C33 Si2 C40 109.49(8) . . ?
C34 Si2 C37 110.26(9) . . ?
C34 Si2 C40 114.51(9) . . ?
C40 Si2 C37 111.50(8) . . ?
C2 N1 C1 116.29(13) . . ?
C3 N2 C2 116.63(13) . . ?
C11 N3 C12 117.38(13) . . ?
C27 N4 C31 117.25(13) . . ?
N1 C1 C4 122.21(14) . . ?
N1 C1 C11 116.43(13) . . ?
C4 C1 C11 121.33(13) . . ?
N1 C2 N2 125.95(13) . . ?
N1 C2 C5 117.13(13) . . ?
N2 C2 C5 116.90(13) . . ?
N2 C3 C4 121.87(13) . . ?
N2 C3 C27 116.70(13) . . ?
C4 C3 C27 121.39(13) . . ?
C1 C4 C3 116.72(14) . . ?
C6 C5 C2 120.56(14) . . ?
C6 C5 C10 118.91(15) . . ?
C10 C5 C2 120.53(14) . . ?
C7 C6 C5 120.22(16) . . ?
C8 C7 C6 120.54(17) . . ?
C7 C8 C9 119.72(16) . . ?
C10 C9 C8 119.94(16) . . ?
C9 C10 C5 120.67(15) . . ?
N3 C11 C1 115.88(13) . . ?
N3 C11 C15 123.39(14) . . ?
C15 C11 C1 120.71(14) . . ?
N3 C12 C13 122.84(14) . . ?
N3 C12 C16 116.88(13) . . ?
C13 C12 C16 120.28(14) . . ?
C14 C13 C12 118.78(14) . . ?
C13 C14 C15 119.06(14) . . ?
C14 C15 C11 118.50(14) . . ?
C17 C16 C12 178.36(17) . . ?
C16 C17 Si1 177.40(14) . . ?
C19 C18 Si1 110.70(12) . . ?
C20 C18 Si1 116.03(12) . . ?
C20 C18 C19 110.95(15) . . ?
C22 C21 Si1 111.30(12) . . ?
C22 C21 C23 110.82(14) . . ?
C23 C21 Si1 115.71(12) . . ?
C25 C24 Si1 114.98(12) . . ?
C26 C24 Si1 110.81(11) . . ?
C26 C24 C25 110.95(14) . . ?
N4 C27 C3 116.23(13) . . ?
N4 C27 C28 123.35(14) . . ?
C28 C27 C3 120.39(13) . . ?
C29 C28 C27 118.62(14) . . ?
C30 C29 C28 118.86(15) . . ?
C29 C30 C31 118.49(14) . . ?
N4 C31 C30 123.43(14) . . ?
N4 C31 C32 117.46(14) . . ?
C30 C31 C32 119.10(14) . . ?
C33 C32 C31 175.86(18) . . ?
C32 C33 Si2 170.50(14) . . ?
C35 C34 Si2 113.13(15) . . ?
C35 C34 C36 109.78(19) . . ?
C36 C34 Si2 110.02(15) . . ?
C38 C37 Si2 113.11(13) . . ?
C39 C37 Si2 111.60(13) . . ?
C39 C37 C38 110.60(16) . . ?
C41 C40 Si2 113.13(13) . . ?
C41 C40 C42 110.16(18) . . ?
C42 C40 Si2 112.70(14) . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.680
_oxdiff_exptl_absorpt_empirical_full_min 0.766

