# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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-Dipp)Si(NDipp)(N(SiMe3)2)
_database_code_depnum_ccdc_archive 'CCDC 1995922'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
United Kingdom
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H65 N5 Si3'
_chemical_formula_sum            'C37 H65 N5 Si3'
_chemical_formula_weight         664.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.5277(5)
_cell_length_b                   17.6961(8)
_cell_length_c                   21.6670(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.098(5)
_cell_angle_gamma                90
_cell_volume                     3961.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5722
_cell_measurement_theta_min      4.1070
_cell_measurement_theta_max      76.0830

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.327
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            22981
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.159
_diffrn_reflns_theta_max         76.621
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8202
_reflns_number_gt                6003
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+0.8974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8202
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.31591(5) 0.71879(3) 0.65579(2) 0.01879(11) Uani 1 1 d . . . . .
Si3 Si 0.16789(5) 0.60366(3) 0.71920(2) 0.02383(12) Uani 1 1 d . . . . .
Si2 Si 0.14980(5) 0.59328(3) 0.58044(2) 0.02504(12) Uani 1 1 d . . . . .
N1 N 0.26857(16) 0.78459(9) 0.58949(7) 0.0217(3) Uani 1 1 d . . . . .
N4 N 0.34978(17) 0.76248(10) 0.72103(8) 0.0246(3) Uani 1 1 d . . . . .
N5 N 0.20600(16) 0.64410(9) 0.65043(7) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.53188(17) 0.62375(10) 0.63232(8) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.33215(18) 0.81613(11) 0.49280(8) 0.0277(4) Uani 1 1 d . . . . .
C20 C 0.39206(19) 0.79641(11) 0.77688(9) 0.0216(4) Uani 1 1 d . . . . .
C25 C 0.5237(2) 0.79003(12) 0.80960(9) 0.0245(4) Uani 1 1 d . . . . .
C15 C 0.3466(2) 0.77611(11) 0.54633(9) 0.0234(4) Uani 1 1 d . . . . .
C17 C 0.45100(18) 0.68126(11) 0.61518(9) 0.0217(4) Uani 1 1 d . . . . .
C21 C 0.3060(2) 0.83999(12) 0.80666(9) 0.0262(4) Uani 1 1 d . . . . .
C23 C 0.4822(2) 0.87490(13) 0.89160(10) 0.0309(4) Uani 1 1 d . . . . .
H23 H 0.5130 0.9027 0.9290 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4460(2) 0.72052(12) 0.55962(9) 0.0258(4) Uani 1 1 d . . . . .
H16 H 0.5046 0.7111 0.5322 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3533(2) 0.87803(12) 0.86262(10) 0.0301(4) Uani 1 1 d . . . . .
H22 H 0.2951 0.9070 0.8815 0.036 Uiso 1 1 calc R U . . .
C1 C 0.2087(2) 0.85764(12) 0.59502(9) 0.0249(4) Uani 1 1 d . . . . .
C6 C 0.2882(2) 0.92197(12) 0.60618(10) 0.0297(4) Uani 1 1 d . . . . .
C24 C 0.5658(2) 0.83032(13) 0.86489(10) 0.0299(4) Uani 1 1 d . . . . .
H24 H 0.6542 0.8272 0.8849 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0728(2) 0.86435(13) 0.58601(10) 0.0307(4) Uani 1 1 d . . . . .
C19 C 0.5297(2) 0.57653(12) 0.68723(10) 0.0281(4) Uani 1 1 d . . . . .
H19A H 0.4601 0.5935 0.7082 0.042 Uiso 1 1 calc R U . . .
H19B H 0.6129 0.5805 0.7165 0.042 Uiso 1 1 calc R U . . .
H19C H 0.5145 0.5238 0.6740 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1653(2) 0.84765(14) 0.77640(10) 0.0327(5) Uani 1 1 d . . . . .
H29 H 0.1484 0.8128 0.7394 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1423(2) 0.64477(14) 0.50435(10) 0.0354(5) Uani 1 1 d . . . . .
H32A H 0.0947 0.6922 0.5053 0.053 Uiso 1 1 calc R U . . .
H32B H 0.0980 0.6133 0.4696 0.053 Uiso 1 1 calc R U . . .
H32C H 0.2304 0.6558 0.4983 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6159(2) 0.73908(13) 0.78347(10) 0.0304(4) Uani 1 1 d . . . . .
H26 H 0.5622 0.6982 0.7595 0.036 Uiso 1 1 calc R U . . .
C37 C 0.2798(2) 0.62716(13) 0.79463(9) 0.0304(4) Uani 1 1 d . . . . .
H37A H 0.3696 0.6220 0.7891 0.046 Uiso 1 1 calc R U . . .
H37B H 0.2641 0.5926 0.8277 0.046 Uiso 1 1 calc R U . . .
H37C H 0.2644 0.6793 0.8067 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1776(2) 0.49766(13) 0.71562(11) 0.0326(4) Uani 1 1 d . . . . .
H36A H 0.1147 0.4791 0.6795 0.049 Uiso 1 1 calc R U . . .
H36B H 0.1582 0.4760 0.7544 0.049 Uiso 1 1 calc R U . . .
H36C H 0.2650 0.4827 0.7112 0.049 Uiso 1 1 calc R U . . .
C35 C 0.0024(2) 0.63131(15) 0.73148(12) 0.0364(5) Uani 1 1 d . . . . .
H35A H -0.0001 0.6860 0.7385 0.055 Uiso 1 1 calc R U . . .
H35B H -0.0169 0.6047 0.7682 0.055 Uiso 1 1 calc R U . . .
H35C H -0.0620 0.6178 0.6942 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4304(2) 0.81272(14) 0.45308(10) 0.0349(5) Uani 1 1 d . . . . .
H14A H 0.5166 0.8095 0.4798 0.052 Uiso 1 1 calc R U . . .
H14B H 0.4249 0.8583 0.4270 0.052 Uiso 1 1 calc R U . . .
H14C H 0.4152 0.7681 0.4259 0.052 Uiso 1 1 calc R U . . .
C34 C 0.2538(2) 0.50920(15) 0.57263(12) 0.0393(5) Uani 1 1 d . . . . .
H34A H 0.3451 0.5242 0.5818 0.059 Uiso 1 1 calc R U . . .
H34B H 0.2317 0.4894 0.5296 0.059 Uiso 1 1 calc R U . . .
H34C H 0.2389 0.4700 0.6024 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4344(2) 0.91844(13) 0.62407(11) 0.0325(5) Uani 1 1 d . . . . .
H7 H 0.4609 0.8641 0.6256 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2123(2) 0.85324(14) 0.46280(10) 0.0352(5) Uani 1 1 d . . . . .
H13A H 0.1408 0.8351 0.4818 0.053 Uiso 1 1 calc R U . . .
H13B H 0.1943 0.8416 0.4177 0.053 Uiso 1 1 calc R U . . .
H13C H 0.2213 0.9080 0.4687 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0200(3) 0.93694(15) 0.58366(12) 0.0403(6) Uani 1 1 d . . . . .
H3 H -0.0714 0.9425 0.5772 0.048 Uiso 1 1 calc R U . . .
C33 C -0.0230(2) 0.56420(14) 0.57759(12) 0.0356(5) Uani 1 1 d . . . . .
H33A H -0.0284 0.5334 0.6146 0.053 Uiso 1 1 calc R U . . .
H33B H -0.0537 0.5346 0.5394 0.053 Uiso 1 1 calc R U . . .
H33C H -0.0770 0.6094 0.5773 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2288(3) 0.99305(14) 0.60242(11) 0.0389(5) Uani 1 1 d . . . . .
H5 H 0.2812 1.0372 0.6082 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0184(2) 0.79716(14) 0.57742(11) 0.0334(5) Uani 1 1 d . . . . .
H10 H 0.0349 0.7500 0.5816 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4815(3) 0.95275(14) 0.68945(11) 0.0394(5) Uani 1 1 d . . . . .
H8A H 0.4562 1.0061 0.6890 0.059 Uiso 1 1 calc R U . . .
H8B H 0.5760 0.9487 0.7007 0.059 Uiso 1 1 calc R U . . .
H8C H 0.4424 0.9254 0.7204 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0960(3) 1.00048(15) 0.59046(13) 0.0458(6) Uani 1 1 d . . . . .
H4 H 0.0574 1.0492 0.5870 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6243(2) 0.60080(15) 0.59374(12) 0.0388(5) Uani 1 1 d . . . . .
H18A H 0.5778 0.5784 0.5545 0.058 Uiso 1 1 calc R U . . .
H18B H 0.6843 0.5635 0.6167 0.058 Uiso 1 1 calc R U . . .
H18C H 0.6729 0.6451 0.5841 0.058 Uiso 1 1 calc R U . . .
C31 C 0.0742(2) 0.82489(16) 0.82041(13) 0.0425(6) Uani 1 1 d . . . . .
H31A H 0.0942 0.7732 0.8355 0.064 Uiso 1 1 calc R U . . .
H31B H -0.0156 0.8273 0.7976 0.064 Uiso 1 1 calc R U . . .
H31C H 0.0858 0.8596 0.8563 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5003(3) 0.95890(17) 0.57577(13) 0.0482(7) Uani 1 1 d . . . . .
H9A H 0.4695 0.9372 0.5340 0.072 Uiso 1 1 calc R U . . .
H9B H 0.5943 0.9524 0.5876 0.072 Uiso 1 1 calc R U . . .
H9C H 0.4791 1.0129 0.5750 0.072 Uiso 1 1 calc R U . . .
C30 C 0.1349(3) 0.92768(17) 0.75196(13) 0.0468(6) Uani 1 1 d . . . . .
H30A H 0.1513 0.9633 0.7872 0.070 Uiso 1 1 calc R U . . .
H30B H 0.0438 0.9308 0.7311 0.070 Uiso 1 1 calc R U . . .
H30C H 0.1902 0.9404 0.7219 0.070 Uiso 1 1 calc R U . . .
C12 C -0.1011(3) 0.79626(18) 0.62872(13) 0.0443(6) Uani 1 1 d . . . . .
H12A H -0.0443 0.7982 0.6702 0.066 Uiso 1 1 calc R U . . .
H12B H -0.1526 0.7498 0.6251 0.066 Uiso 1 1 calc R U . . .
H12C H -0.1589 0.8402 0.6235 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6828(3) 0.77993(18) 0.73689(13) 0.0465(6) Uani 1 1 d . . . . .
H28A H 0.6176 0.8003 0.7025 0.070 Uiso 1 1 calc R U . . .
H28B H 0.7388 0.7444 0.7199 0.070 Uiso 1 1 calc R U . . .
H28C H 0.7352 0.8214 0.7583 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1086(3) 0.79637(19) 0.51271(13) 0.0475(6) Uani 1 1 d . . . . .
H11A H -0.1628 0.8418 0.5080 0.071 Uiso 1 1 calc R U . . .
H11B H -0.1639 0.7514 0.5091 0.071 Uiso 1 1 calc R U . . .
H11C H -0.0568 0.7954 0.4797 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7156(3) 0.70011(18) 0.83355(14) 0.0510(7) Uani 1 1 d . . . . .
H27A H 0.7780 0.7375 0.8545 0.077 Uiso 1 1 calc R U . . .
H27B H 0.7611 0.6614 0.8138 0.077 Uiso 1 1 calc R U . . .
H27C H 0.6719 0.6763 0.8646 0.077 Uiso 1 1 calc R U . . .


_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 N4 1.5902(17) . ?
Si1 N5 1.7457(17) . ?
Si1 N1 1.8418(17) . ?
Si1 C17 1.9287(18) . ?
Si3 N5 1.7674(16) . ?
Si3 C37 1.868(2) . ?
Si3 C35 1.877(2) . ?
Si3 C36 1.881(2) . ?
Si2 N5 1.7643(16) . ?
Si2 C32 1.872(2) . ?
Si2 C34 1.874(2) . ?
Si2 C33 1.880(2) . ?
N1 C15 1.367(3) . ?
N1 C1 1.453(3) . ?
N4 C20 1.348(3) . ?
N3 C17 1.333(3) . ?
N3 C18 1.457(3) . ?
N3 C19 1.458(3) . ?
N2 C15 1.343(3) . ?
N2 C13 1.459(3) . ?
N2 C14 1.468(3) . ?
C20 C25 1.434(3) . ?
C20 C21 1.434(3) . ?
C25 C24 1.391(3) . ?
C25 C26 1.513(3) . ?
C15 C16 1.424(3) . ?
C17 C16 1.382(3) . ?
C21 C22 1.392(3) . ?
C21 C29 1.506(3) . ?
C23 C22 1.383(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C1 C6 1.406(3) . ?
C1 C2 1.411(3) . ?
C6 C5 1.400(3) . ?
C6 C7 1.515(3) . ?
C24 H24 0.9500 . ?
C2 C3 1.397(3) . ?
C2 C10 1.517(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C29 C30 1.524(4) . ?
C29 C31 1.530(3) . ?
C29 H29 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 C28 1.520(3) . ?
C26 C27 1.522(3) . ?
C26 H26 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7 C8 1.533(3) . ?
C7 C9 1.539(3) . ?
C7 H7 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 C4 1.371(4) . ?
C3 H3 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C5 C4 1.379(4) . ?
C5 H5 0.9500 . ?
C10 C11 1.535(3) . ?
C10 C12 1.538(3) . ?
C10 H10 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
N4 Si1 N5 117.36(8) . . ?
N4 Si1 N1 111.51(9) . . ?
N5 Si1 N1 110.51(8) . . ?
N4 Si1 C17 120.94(9) . . ?
N5 Si1 C17 104.27(8) . . ?
N1 Si1 C17 88.53(8) . . ?
N5 Si3 C37 116.11(9) . . ?
N5 Si3 C35 112.42(9) . . ?
C37 Si3 C35 105.30(11) . . ?
N5 Si3 C36 110.25(9) . . ?
C37 Si3 C36 103.17(11) . . ?
C35 Si3 C36 108.99(11) . . ?
N5 Si2 C32 117.33(10) . . ?
N5 Si2 C34 112.17(10) . . ?
C32 Si2 C34 103.48(12) . . ?
N5 Si2 C33 109.27(9) . . ?
C32 Si2 C33 103.17(11) . . ?
C34 Si2 C33 110.97(12) . . ?
C15 N1 C1 118.80(16) . . ?
C15 N1 Si1 110.86(14) . . ?
C1 N1 Si1 123.68(12) . . ?
C20 N4 Si1 173.56(16) . . ?
Si1 N5 Si2 123.47(9) . . ?
Si1 N5 Si3 120.37(9) . . ?
Si2 N5 Si3 115.16(9) . . ?
C17 N3 C18 120.94(18) . . ?
C17 N3 C19 123.73(16) . . ?
C18 N3 C19 115.20(18) . . ?
C15 N2 C13 124.54(18) . . ?
C15 N2 C14 120.59(19) . . ?
C13 N2 C14 113.80(17) . . ?
N4 C20 C25 121.98(18) . . ?
N4 C20 C21 121.04(19) . . ?
C25 C20 C21 116.98(18) . . ?
C24 C25 C20 120.18(19) . . ?
C24 C25 C26 120.44(19) . . ?
C20 C25 C26 119.38(18) . . ?
N2 C15 N1 123.35(19) . . ?
N2 C15 C16 119.74(18) . . ?
N1 C15 C16 116.90(17) . . ?
N3 C17 C16 122.80(17) . . ?
N3 C17 Si1 128.56(14) . . ?
C16 C17 Si1 108.44(14) . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 C29 119.47(19) . . ?
C20 C21 C29 120.40(18) . . ?
C22 C23 C24 118.6(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C17 C16 C15 115.27(17) . . ?
C17 C16 H16 122.4 . . ?
C15 C16 H16 122.4 . . ?
C23 C22 C21 122.1(2) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C6 C1 C2 120.7(2) . . ?
C6 C1 N1 118.74(19) . . ?
C2 C1 N1 120.52(19) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 118.2(2) . . ?
C1 C6 C7 123.5(2) . . ?
C23 C24 C25 121.9(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C10 118.6(2) . . ?
C1 C2 C10 123.5(2) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C29 C30 111.0(2) . . ?
C21 C29 C31 112.7(2) . . ?
C30 C29 C31 110.3(2) . . ?
C21 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C26 C28 112.2(2) . . ?
C25 C26 C27 114.05(19) . . ?
C28 C26 C27 110.2(2) . . ?
C25 C26 H26 106.6 . . ?
C28 C26 H26 106.6 . . ?
C27 C26 H26 106.6 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C7 C8 110.60(19) . . ?
C6 C7 C9 112.1(2) . . ?
C8 C7 C9 109.6(2) . . ?
C6 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C2 C10 C11 112.6(2) . . ?
C2 C10 C12 110.6(2) . . ?
C11 C10 C12 108.8(2) . . ?
C2 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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-Dipp)Si(NDipp)(P(SiMe3)2)
_database_code_depnum_ccdc_archive 'CCDC 1995923'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
United Kingdom
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H65 N4 P Si3, C6 H6'
_chemical_formula_sum            'C43 H71 N4 P Si3'
_chemical_formula_weight         759.27

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.5822(5)
_cell_length_b                   22.3841(9)
_cell_length_c                   17.9474(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.035(4)
_cell_angle_gamma                90
_cell_volume                     4550.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3420
_cell_measurement_theta_min      2.0180
_cell_measurement_theta_max      27.2470

_exptl_crystal_description       plare
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            21049
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.474
_diffrn_reflns_theta_max         28.855
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10425
_reflns_number_gt                6481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+0.8739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10425
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.30001(6) 0.36117(3) 0.61497(4) 0.01932(16) Uani 1 1 d . . . . .
Si1 Si 0.31937(6) 0.33894(3) 0.73897(4) 0.01607(16) Uani 1 1 d . . . . .
Si2 Si 0.24394(6) 0.45636(3) 0.58748(4) 0.02222(18) Uani 1 1 d . . . . .
Si3 Si 0.46867(6) 0.34566(4) 0.57479(4) 0.02405(18) Uani 1 1 d . . . . .
N2 N 0.35399(16) 0.25891(9) 0.74805(12) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.51681(17) 0.19468(9) 0.79395(13) 0.0219(5) Uani 1 1 d . . . . .
N4 N 0.53240(17) 0.40791(9) 0.80620(13) 0.0222(5) Uani 1 1 d . . . . .
N1 N 0.20622(17) 0.35890(9) 0.76954(13) 0.0218(5) Uani 1 1 d . . . . .
C13 C 0.26416(19) 0.21416(11) 0.75115(15) 0.0165(5) Uani 1 1 d . . . . .
C1 C 0.1363(2) 0.36493(11) 0.82186(15) 0.0192(6) Uani 1 1 d . . . . .
C27 C 0.4792(2) 0.35484(11) 0.79059(14) 0.0180(5) Uani 1 1 d . . . . .
C18 C 0.1977(2) 0.19048(11) 0.68286(15) 0.0202(6) Uani 1 1 d . . . . .
C14 C 0.2444(2) 0.19536(11) 0.82224(15) 0.0189(6) Uani 1 1 d . . . . .
C6 C 0.0237(2) 0.33607(12) 0.80946(16) 0.0216(6) Uani 1 1 d . . . . .
C26 C 0.5377(2) 0.30142(11) 0.80563(15) 0.0192(6) Uani 1 1 d . . . . .
H26 H 0.618851 0.299372 0.829720 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3139(2) 0.21641(11) 0.89901(15) 0.0209(6) Uani 1 1 d . . . . .
H22 H 0.368675 0.248842 0.889821 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0192(2) 0.30195(12) 0.73601(17) 0.0267(6) Uani 1 1 d . . . . .
H7 H 0.050212 0.280482 0.723680 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4690(2) 0.24938(11) 0.78279(15) 0.0187(6) Uani 1 1 d . . . . .
C17 C 0.1133(2) 0.14707(12) 0.68748(16) 0.0249(6) Uani 1 1 d . . . . .
H17 H 0.068112 0.130438 0.641926 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2132(2) 0.20940(12) 0.60483(15) 0.0236(6) Uani 1 1 d . . . . .
H19 H 0.278748 0.239274 0.611812 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1697(2) 0.40024(12) 0.88831(16) 0.0239(6) Uani 1 1 d . . . . .
C15 C 0.1589(2) 0.15161(12) 0.82271(16) 0.0245(6) Uani 1 1 d . . . . .
H15 H 0.145200 0.137961 0.870238 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0939(2) 0.12768(12) 0.75703(17) 0.0275(7) Uani 1 1 d . . . . .
H16 H 0.036039 0.098019 0.759177 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6340(2) 0.18676(13) 0.84310(17) 0.0286(7) Uani 1 1 d . . . . .
H29A H 0.694841 0.196867 0.814533 0.043 Uiso 1 1 calc R U . . .
H29B H 0.643762 0.145102 0.860039 0.043 Uiso 1 1 calc R U . . .
H29C H 0.641821 0.213033 0.887552 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4694(2) 0.14238(12) 0.74957(18) 0.0300(7) Uani 1 1 d . . . . .
H28A H 0.419174 0.119800 0.777229 0.045 Uiso 1 1 calc R U . . .
H28B H 0.534544 0.116985 0.741407 0.045 Uiso 1 1 calc R U . . .
H28C H 0.422526 0.155196 0.700236 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2345(2) 0.24170(13) 0.94972(17) 0.0310(7) Uani 1 1 d . . . . .
H23A H 0.185450 0.273767 0.922575 0.046 Uiso 1 1 calc R U . . .
H23B H 0.283603 0.257626 0.996675 0.046 Uiso 1 1 calc R U . . .
H23C H 0.183747 0.209894 0.962389 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3888(2) 0.16502(13) 0.94036(16) 0.0290(7) Uani 1 1 d . . . . .
H24A H 0.336684 0.133635 0.952564 0.043 Uiso 1 1 calc R U . . .
H24B H 0.438806 0.180019 0.987515 0.043 Uiso 1 1 calc R U . . .
H24C H 0.438569 0.148598 0.907388 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3642(2) 0.50790(12) 0.57155(17) 0.0329(7) Uani 1 1 d . . . . .
H34A H 0.329768 0.546249 0.552045 0.049 Uiso 1 1 calc R U . . .
H34B H 0.405220 0.490047 0.534452 0.049 Uiso 1 1 calc R U . . .
H34C H 0.420457 0.514316 0.619823 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4760(2) 0.46419(12) 0.78103(16) 0.0264(6) Uani 1 1 d . . . . .
H31A H 0.393860 0.456970 0.755496 0.040 Uiso 1 1 calc R U . . .
H31B H 0.518053 0.483433 0.745424 0.040 Uiso 1 1 calc R U . . .
H31C H 0.478072 0.490277 0.825140 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6565(2) 0.41199(13) 0.84432(17) 0.0312(7) Uani 1 1 d . . . . .
H30A H 0.670004 0.388272 0.891232 0.047 Uiso 1 1 calc R U . . .
H30B H 0.676884 0.453818 0.856816 0.047 Uiso 1 1 calc R U . . .
H30C H 0.705991 0.396626 0.810480 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0454(2) 0.34138(13) 0.86346(18) 0.0317(7) Uani 1 1 d . . . . .
H5 H -0.118861 0.320969 0.855447 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1016(2) 0.23977(14) 0.56059(17) 0.0345(7) Uani 1 1 d . . . . .
H20A H 0.035766 0.211401 0.552989 0.052 Uiso 1 1 calc R U . . .
H20B H 0.114684 0.253063 0.510978 0.052 Uiso 1 1 calc R U . . .
H20C H 0.082874 0.274335 0.589425 0.052 Uiso 1 1 calc R U . . .
C8 C -0.0643(2) 0.34555(14) 0.67119(17) 0.0369(8) Uani 1 1 d . . . . .
H8A H -0.130709 0.368379 0.682608 0.055 Uiso 1 1 calc R U . . .
H8B H -0.090474 0.323291 0.623650 0.055 Uiso 1 1 calc R U . . .
H8C H -0.000710 0.373006 0.665670 0.055 Uiso 1 1 calc R U . . .
C38 C 0.5961(3) -0.00236(14) 0.70596(19) 0.0356(8) Uani 1 1 d . . . . .
H38 H 0.537350 -0.032562 0.701045 0.043 Uiso 1 1 calc R U . . .
C32 C 0.1677(2) 0.48939(13) 0.65996(17) 0.0324(7) Uani 1 1 d . . . . .
H32A H 0.223147 0.514816 0.694865 0.049 Uiso 1 1 calc R U . . .
H32B H 0.139733 0.457261 0.688789 0.049 Uiso 1 1 calc R U . . .
H32C H 0.100435 0.513417 0.634201 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0952(2) 0.40493(14) 0.93957(17) 0.0337(7) Uani 1 1 d . . . . .
H3 H 0.118310 0.429287 0.983493 0.040 Uiso 1 1 calc R U . . .
C43 C 0.6753(3) 0.00557(14) 0.7745(2) 0.0408(8) Uani 1 1 d . . . . .
H43 H 0.671115 -0.019036 0.816985 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2878(2) 0.43193(13) 0.90530(18) 0.0308(7) Uani 1 1 d . . . . .
H10 H 0.318136 0.431038 0.857049 0.037 Uiso 1 1 calc R U . . .
C37 C 0.5967(2) 0.39383(15) 0.61738(18) 0.0374(8) Uani 1 1 d . . . . .
H37A H 0.663161 0.385029 0.593154 0.056 Uiso 1 1 calc R U . . .
H37B H 0.619745 0.385853 0.672159 0.056 Uiso 1 1 calc R U . . .
H37C H 0.574437 0.435935 0.609215 0.056 Uiso 1 1 calc R U . . .
C42 C 0.7604(3) 0.04948(16) 0.7807(2) 0.0481(10) Uani 1 1 d . . . . .
H42 H 0.815444 0.054827 0.827481 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2464(3) 0.15729(14) 0.55764(17) 0.0360(7) Uani 1 1 d . . . . .
H21A H 0.317050 0.137310 0.586433 0.054 Uiso 1 1 calc R U . . .
H21B H 0.262390 0.172634 0.509653 0.054 Uiso 1 1 calc R U . . .
H21C H 0.180952 0.128711 0.546736 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6029(3) 0.03366(15) 0.64514(19) 0.0391(8) Uani 1 1 d . . . . .
H39 H 0.548918 0.028181 0.597933 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5169(3) 0.26639(14) 0.5922(2) 0.0405(8) Uani 1 1 d . . . . .
H35A H 0.455425 0.239764 0.564521 0.061 Uiso 1 1 calc R U . . .
H35B H 0.530217 0.257781 0.646818 0.061 Uiso 1 1 calc R U . . .
H35C H 0.590257 0.260013 0.574230 0.061 Uiso 1 1 calc R U . . .
C4 C -0.0112(3) 0.37527(15) 0.92848(18) 0.0386(8) Uani 1 1 d . . . . .
H4 H -0.059970 0.378105 0.964830 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1374(3) 0.45242(14) 0.49365(18) 0.0415(8) Uani 1 1 d . . . . .
H33A H 0.111242 0.492824 0.477113 0.062 Uiso 1 1 calc R U . . .
H33B H 0.068974 0.428279 0.498971 0.062 Uiso 1 1 calc R U . . .
H33C H 0.176120 0.434085 0.455724 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4299(2) 0.35855(15) 0.46964(16) 0.0355(8) Uani 1 1 d . . . . .
H36A H 0.409353 0.400664 0.459533 0.053 Uiso 1 1 calc R U . . .
H36B H 0.362455 0.333410 0.446975 0.053 Uiso 1 1 calc R U . . .
H36C H 0.497684 0.348330 0.447283 0.053 Uiso 1 1 calc R U . . .
C40 C 0.6870(3) 0.07748(16) 0.6521(2) 0.0470(9) Uani 1 1 d . . . . .
H40 H 0.690560 0.102491 0.609915 0.056 Uiso 1 1 calc R U . . .
C41 C 0.7660(3) 0.08542(16) 0.7197(2) 0.0468(10) Uani 1 1 d . . . . .
H41 H 0.824487 0.115729 0.724274 0.056 Uiso 1 1 calc R U . . .
C9 C -0.1145(2) 0.25525(14) 0.7399(2) 0.0442(9) Uani 1 1 d . . . . .
H9A H -0.086608 0.228385 0.783054 0.066 Uiso 1 1 calc R U . . .
H9B H -0.131019 0.232098 0.692557 0.066 Uiso 1 1 calc R U . . .
H9C H -0.186684 0.275397 0.746712 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3777(3) 0.39930(18) 0.9642(2) 0.0597(11) Uani 1 1 d . . . . .
H11A H 0.352669 0.399671 1.013076 0.090 Uiso 1 1 calc R U . . .
H11B H 0.454522 0.419115 0.969946 0.090 Uiso 1 1 calc R U . . .
H11C H 0.384355 0.357905 0.947787 0.090 Uiso 1 1 calc R U . . .
C12 C 0.2788(3) 0.49720(16) 0.9256(3) 0.0708(13) Uani 1 1 d . . . . .
H12A H 0.222172 0.517266 0.885072 0.106 Uiso 1 1 calc R U . . .
H12B H 0.356342 0.516154 0.931017 0.106 Uiso 1 1 calc R U . . .
H12C H 0.251855 0.500427 0.973676 0.106 Uiso 1 1 calc R U . . .


_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
P1 Si1 2.2456(10) . ?
P1 Si3 2.2459(9) . ?
P1 Si2 2.2519(10) . ?
Si1 N1 1.587(2) . ?
Si1 N2 1.836(2) . ?
Si1 C27 1.922(2) . ?
Si2 C32 1.870(3) . ?
Si2 C33 1.871(3) . ?
Si2 C34 1.876(3) . ?
Si3 C37 1.863(3) . ?
Si3 C35 1.867(3) . ?
Si3 C36 1.869(3) . ?
N2 C25 1.365(3) . ?
N2 C13 1.454(3) . ?
N3 C25 1.342(3) . ?
N3 C28 1.457(3) . ?
N3 C29 1.468(3) . ?
N4 C27 1.341(3) . ?
N4 C31 1.447(3) . ?
N4 C30 1.461(3) . ?
N1 C1 1.368(3) . ?
C13 C14 1.407(3) . ?
C13 C18 1.408(3) . ?
C1 C2 1.416(4) . ?
C1 C6 1.431(3) . ?
C27 C26 1.373(3) . ?
C18 C17 1.393(3) . ?
C18 C19 1.509(4) . ?
C14 C15 1.394(3) . ?
C14 C22 1.519(4) . ?
C6 C5 1.384(4) . ?
C6 C7 1.515(4) . ?
C26 C25 1.422(3) . ?
C22 C23 1.531(3) . ?
C22 C24 1.535(4) . ?
C7 C8 1.525(4) . ?
C7 C9 1.532(4) . ?
C17 C16 1.383(4) . ?
C19 C20 1.528(4) . ?
C19 C21 1.537(4) . ?
C2 C3 1.391(4) . ?
C2 C10 1.515(4) . ?
C15 C16 1.368(4) . ?
C5 C4 1.379(4) . ?
C38 C39 1.372(4) . ?
C38 C43 1.384(4) . ?
C3 C4 1.377(4) . ?
C43 C42 1.380(4) . ?
C10 C11 1.508(4) . ?
C10 C12 1.515(4) . ?
C42 C41 1.371(5) . ?
C39 C40 1.370(4) . ?
C40 C41 1.370(5) . ?

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
Si1 P1 Si3 111.73(4) . . ?
Si1 P1 Si2 113.05(4) . . ?
Si3 P1 Si2 107.83(4) . . ?
N1 Si1 N2 115.15(10) . . ?
N1 Si1 C27 124.26(12) . . ?
N2 Si1 C27 88.13(10) . . ?
N1 Si1 P1 111.17(9) . . ?
N2 Si1 P1 106.20(7) . . ?
C27 Si1 P1 108.89(8) . . ?
C32 Si2 C33 109.05(14) . . ?
C32 Si2 C34 109.63(13) . . ?
C33 Si2 C34 105.26(15) . . ?
C32 Si2 P1 112.22(10) . . ?
C33 Si2 P1 104.99(10) . . ?
C34 Si2 P1 115.21(9) . . ?
C37 Si3 C35 107.27(15) . . ?
C37 Si3 C36 109.14(14) . . ?
C35 Si3 C36 108.41(15) . . ?
C37 Si3 P1 116.73(10) . . ?
C35 Si3 P1 110.07(9) . . ?
C36 Si3 P1 104.99(9) . . ?
C25 N2 C13 120.9(2) . . ?
C25 N2 Si1 111.55(16) . . ?
C13 N2 Si1 122.08(14) . . ?
C25 N3 C28 123.7(2) . . ?
C25 N3 C29 120.1(2) . . ?
C28 N3 C29 115.3(2) . . ?
C27 N4 C31 123.2(2) . . ?
C27 N4 C30 121.2(2) . . ?
C31 N4 C30 115.3(2) . . ?
C1 N1 Si1 156.1(2) . . ?
C14 C13 C18 120.9(2) . . ?
C14 C13 N2 119.6(2) . . ?
C18 C13 N2 119.5(2) . . ?
N1 C1 C2 122.5(2) . . ?
N1 C1 C6 120.0(2) . . ?
C2 C1 C6 117.6(2) . . ?
N4 C27 C26 122.9(2) . . ?
N4 C27 Si1 128.27(19) . . ?
C26 C27 Si1 108.66(18) . . ?
C17 C18 C13 118.3(2) . . ?
C17 C18 C19 118.1(2) . . ?
C13 C18 C19 123.6(2) . . ?
C15 C14 C13 117.7(2) . . ?
C15 C14 C22 117.1(2) . . ?
C13 C14 C22 125.1(2) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 121.4(2) . . ?
C1 C6 C7 119.0(2) . . ?
C27 C26 C25 115.6(2) . . ?
C14 C22 C23 112.6(2) . . ?
C14 C22 C24 110.2(2) . . ?
C23 C22 C24 109.8(2) . . ?
C6 C7 C8 109.8(2) . . ?
C6 C7 C9 114.4(2) . . ?
C8 C7 C9 109.6(2) . . ?
N3 C25 N2 123.0(2) . . ?
N3 C25 C26 121.1(2) . . ?
N2 C25 C26 116.0(2) . . ?
C16 C17 C18 121.4(3) . . ?
C18 C19 C20 110.9(2) . . ?
C18 C19 C21 113.0(2) . . ?
C20 C19 C21 109.5(2) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C10 119.4(3) . . ?
C1 C2 C10 120.5(2) . . ?
C16 C15 C14 122.2(3) . . ?
C15 C16 C17 119.4(2) . . ?
C4 C5 C6 122.3(3) . . ?
C39 C38 C43 119.6(3) . . ?
C4 C3 C2 121.9(3) . . ?
C42 C43 C38 119.5(3) . . ?
C11 C10 C2 112.1(3) . . ?
C11 C10 C12 111.8(3) . . ?
C2 C10 C12 113.3(2) . . ?
C41 C42 C43 120.4(3) . . ?
C40 C39 C38 120.4(3) . . ?
C3 C4 C5 118.6(3) . . ?
C39 C40 C41 120.3(3) . . ?
C40 C41 C42 119.8(3) . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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-Dipp)Si(P(SiMe3)2)
_database_code_depnum_ccdc_archive 'CCDC 1995924'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
United Kingdom
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C37 H65 N4 P Si3'
_chemical_formula_sum            'C37 H65 N4 P Si3'
_chemical_formula_weight         681.17

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'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9161(3)
_cell_length_b                   10.3439(3)
_cell_length_c                   20.8211(9)
_cell_angle_alpha                77.111(3)
_cell_angle_beta                 85.335(3)
_cell_angle_gamma                72.843(3)
_cell_volume                     1988.92(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    16547
_cell_measurement_theta_min      4.3270
_cell_measurement_theta_max      76.1390

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.694
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.84160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            32411
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.357
_diffrn_reflns_theta_max         74.491
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8110
_reflns_number_gt                7351
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+0.4761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8110
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.18075(3) 0.77676(3) 0.81658(2) 0.01637(8) Uani 1 1 d . . . . .
Si1 Si 0.20540(3) 0.60594(3) 0.75393(2) 0.01369(8) Uani 1 1 d . . . . .
Si2 Si -0.05032(4) 0.81018(4) 0.84019(2) 0.02087(9) Uani 1 1 d . . . . .
Si3 Si 0.28135(4) 0.72294(4) 0.91476(2) 0.02067(9) Uani 1 1 d . . . . .
N1 N 0.38241(10) 0.48668(10) 0.77061(5) 0.01405(19) Uani 1 1 d . . . . .
N2 N 0.26772(10) 0.71582(10) 0.67822(5) 0.01373(19) Uani 1 1 d . . . . .
N3 N 0.61225(11) 0.46289(11) 0.80358(6) 0.0200(2) Uani 1 1 d . . . . .
N4 N 0.44131(11) 0.80968(11) 0.61693(5) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.49597(12) 0.53901(12) 0.76781(6) 0.0152(2) Uani 1 1 d . . . . .
C2 C 0.49585(12) 0.66426(13) 0.72537(6) 0.0164(2) Uani 1 1 d . . . . .
H2 H 0.564539 0.707683 0.731533 0.020 Uiso 1 1 calc R U . . .
C3 C 0.39851(12) 0.73031(12) 0.67344(6) 0.0150(2) Uani 1 1 d . . . . .
C4 C 0.60852(14) 0.35162(14) 0.85993(7) 0.0244(3) Uani 1 1 d . . . . .
H4A H 0.511025 0.362890 0.876158 0.037 Uiso 1 1 calc R U . . .
H4B H 0.667077 0.354619 0.894982 0.037 Uiso 1 1 calc R U . . .
H4C H 0.644957 0.262412 0.846592 0.037 Uiso 1 1 calc R U . . .
C5 C 0.74383(14) 0.50132(16) 0.79379(8) 0.0307(3) Uani 1 1 d . . . . .
H5A H 0.761505 0.530342 0.746530 0.046 Uiso 1 1 calc R U . . .
H5B H 0.821865 0.421627 0.812582 0.046 Uiso 1 1 calc R U . . .
H5C H 0.736496 0.577792 0.815685 0.046 Uiso 1 1 calc R U . . .
C6 C 0.57450(15) 0.84264(15) 0.61770(7) 0.0266(3) Uani 1 1 d . . . . .
H6A H 0.582816 0.911709 0.578008 0.040 Uiso 1 1 calc R U . . .
H6B H 0.653265 0.758564 0.618752 0.040 Uiso 1 1 calc R U . . .
H6C H 0.576797 0.879775 0.656848 0.040 Uiso 1 1 calc R U . . .
C7 C 0.41885(15) 0.78136(16) 0.55369(7) 0.0258(3) Uani 1 1 d . . . . .
H7A H 0.411314 0.864687 0.519124 0.039 Uiso 1 1 calc R U . . .
H7B H 0.331543 0.754308 0.555963 0.039 Uiso 1 1 calc R U . . .
H7C H 0.498607 0.706056 0.543480 0.039 Uiso 1 1 calc R U . . .
C8 C 0.40671(12) 0.34197(12) 0.76843(6) 0.0148(2) Uani 1 1 d . . . . .
C9 C 0.49102(12) 0.28703(13) 0.71736(6) 0.0173(2) Uani 1 1 d . . . . .
C10 C 0.51773(13) 0.14617(13) 0.71816(6) 0.0211(3) Uani 1 1 d . . . . .
H10 H 0.579311 0.107358 0.685616 0.025 Uiso 1 1 calc R U . . .
C11 C 0.45701(14) 0.06202(13) 0.76495(7) 0.0230(3) Uani 1 1 d . . . . .
H11 H 0.475552 -0.033183 0.764298 0.028 Uiso 1 1 calc R U . . .
C12 C 0.36909(14) 0.11807(13) 0.81263(6) 0.0212(3) Uani 1 1 d . . . . .
H12 H 0.324361 0.061133 0.843850 0.025 Uiso 1 1 calc R U . . .
C13 C 0.34405(12) 0.25662(13) 0.81624(6) 0.0166(2) Uani 1 1 d . . . . .
C14 C 0.25113(13) 0.30472(13) 0.87292(6) 0.0198(2) Uani 1 1 d . . . . .
H14 H 0.249654 0.402262 0.871848 0.024 Uiso 1 1 calc R U . . .
C15 C 0.30898(16) 0.21521(15) 0.93988(7) 0.0270(3) Uani 1 1 d . . . . .
H15A H 0.302976 0.120963 0.943502 0.040 Uiso 1 1 calc R U . . .
H15B H 0.253061 0.254880 0.975494 0.040 Uiso 1 1 calc R U . . .
H15C H 0.407719 0.212831 0.943252 0.040 Uiso 1 1 calc R U . . .
C16 C 0.09928(14) 0.30228(15) 0.86497(8) 0.0285(3) Uani 1 1 d . . . . .
H16A H 0.061540 0.363979 0.823450 0.043 Uiso 1 1 calc R U . . .
H16B H 0.040449 0.333485 0.901843 0.043 Uiso 1 1 calc R U . . .
H16C H 0.098979 0.207809 0.864562 0.043 Uiso 1 1 calc R U . . .
C17 C 0.55351(14) 0.37199(14) 0.66034(6) 0.0212(3) Uani 1 1 d . . . . .
H17 H 0.516852 0.471476 0.663412 0.025 Uiso 1 1 calc R U . . .
C18 C 0.71506(16) 0.32929(19) 0.66405(8) 0.0356(4) Uani 1 1 d . . . . .
H18A H 0.753491 0.234157 0.657654 0.053 Uiso 1 1 calc R U . . .
H18B H 0.742374 0.334856 0.707326 0.053 Uiso 1 1 calc R U . . .
H18C H 0.752499 0.391600 0.629553 0.053 Uiso 1 1 calc R U . . .
C19 C 0.51059(15) 0.35778(15) 0.59382(7) 0.0261(3) Uani 1 1 d . . . . .
H19A H 0.541821 0.423012 0.558351 0.039 Uiso 1 1 calc R U . . .
H19B H 0.407699 0.378107 0.592865 0.039 Uiso 1 1 calc R U . . .
H19C H 0.554767 0.263141 0.587681 0.039 Uiso 1 1 calc R U . . .
C20 C 0.15307(12) 0.80513(12) 0.63594(6) 0.0146(2) Uani 1 1 d . . . . .
C21 C 0.07533(12) 0.74297(13) 0.60425(6) 0.0165(2) Uani 1 1 d . . . . .
C22 C -0.04790(13) 0.82606(14) 0.57169(6) 0.0204(3) Uani 1 1 d . . . . .
H22 H -0.101864 0.784736 0.551289 0.024 Uiso 1 1 calc R U . . .
C23 C -0.09318(13) 0.96700(14) 0.56845(7) 0.0228(3) Uani 1 1 d . . . . .
H23 H -0.178110 1.021855 0.546658 0.027 Uiso 1 1 calc R U . . .
C24 C -0.01353(13) 1.02728(13) 0.59728(6) 0.0207(3) Uani 1 1 d . . . . .
H24 H -0.043121 1.124781 0.593362 0.025 Uiso 1 1 calc R U . . .
C25 C 0.10918(13) 0.94977(13) 0.63204(6) 0.0169(2) Uani 1 1 d . . . . .
C26 C 0.18644(13) 1.02955(13) 0.66170(6) 0.0194(2) Uani 1 1 d . . . . .
H26 H 0.265237 0.961483 0.689077 0.023 Uiso 1 1 calc R U . . .
C27 C 0.24980(15) 1.12166(14) 0.60653(7) 0.0266(3) Uani 1 1 d . . . . .
H27A H 0.310730 1.064623 0.577759 0.040 Uiso 1 1 calc R U . . .
H27B H 0.305524 1.166739 0.626021 0.040 Uiso 1 1 calc R U . . .
H27C H 0.173488 1.192254 0.580682 0.040 Uiso 1 1 calc R U . . .
C28 C 0.08899(15) 1.11977(14) 0.70570(7) 0.0247(3) Uani 1 1 d . . . . .
H28A H 0.012043 1.188231 0.679369 0.037 Uiso 1 1 calc R U . . .
H28B H 0.142994 1.167456 0.724548 0.037 Uiso 1 1 calc R U . . .
H28C H 0.049630 1.061296 0.741330 0.037 Uiso 1 1 calc R U . . .
C29 C 0.12252(13) 0.59081(13) 0.60055(6) 0.0189(2) Uani 1 1 d . . . . .
H29 H 0.211566 0.545340 0.625923 0.023 Uiso 1 1 calc R U . . .
C30 C 0.15403(15) 0.57515(16) 0.52870(7) 0.0265(3) Uani 1 1 d . . . . .
H30A H 0.067541 0.617798 0.503110 0.040 Uiso 1 1 calc R U . . .
H30B H 0.188541 0.476709 0.527351 0.040 Uiso 1 1 calc R U . . .
H30C H 0.226096 0.620960 0.509857 0.040 Uiso 1 1 calc R U . . .
C31 C 0.01237(15) 0.51646(14) 0.63069(7) 0.0262(3) Uani 1 1 d . . . . .
H31A H -0.075483 0.558747 0.606093 0.039 Uiso 1 1 calc R U . . .
H31B H -0.005720 0.524561 0.676817 0.039 Uiso 1 1 calc R U . . .
H31C H 0.047844 0.418520 0.628458 0.039 Uiso 1 1 calc R U . . .
C32 C -0.14458(14) 0.82906(16) 0.76235(7) 0.0279(3) Uani 1 1 d . . . . .
H32A H -0.128410 0.907201 0.729427 0.042 Uiso 1 1 calc R U . . .
H32B H -0.246006 0.845757 0.771770 0.042 Uiso 1 1 calc R U . . .
H32C H -0.108445 0.744054 0.745295 0.042 Uiso 1 1 calc R U . . .
C33 C -0.13080(17) 0.97628(17) 0.86935(10) 0.0391(4) Uani 1 1 d . . . . .
H33A H -0.109386 1.052972 0.837273 0.059 Uiso 1 1 calc R U . . .
H33B H -0.091618 0.969349 0.912117 0.059 Uiso 1 1 calc R U . . .
H33C H -0.233340 0.993090 0.873858 0.059 Uiso 1 1 calc R U . . .
C34 C -0.09157(15) 0.66694(16) 0.90375(7) 0.0291(3) Uani 1 1 d . . . . .
H34A H -0.194141 0.684198 0.908456 0.044 Uiso 1 1 calc R U . . .
H34B H -0.052267 0.662949 0.946076 0.044 Uiso 1 1 calc R U . . .
H34C H -0.049894 0.578750 0.889971 0.044 Uiso 1 1 calc R U . . .
C35 C 0.18571(18) 0.85525(15) 0.96425(7) 0.0314(3) Uani 1 1 d . . . . .
H35A H 0.162784 0.947647 0.935602 0.047 Uiso 1 1 calc R U . . .
H35B H 0.246084 0.851997 0.999916 0.047 Uiso 1 1 calc R U . . .
H35C H 0.098447 0.835033 0.983001 0.047 Uiso 1 1 calc R U . . .
C36 C 0.28861(18) 0.54998(15) 0.96887(7) 0.0310(3) Uani 1 1 d . . . . .
H36A H 0.350340 0.476725 0.948314 0.046 Uiso 1 1 calc R U . . .
H36B H 0.193439 0.538496 0.974668 0.046 Uiso 1 1 calc R U . . .
H36C H 0.325832 0.544273 1.011914 0.046 Uiso 1 1 calc R U . . .
C37 C 0.46841(15) 0.73081(15) 0.90124(7) 0.0288(3) Uani 1 1 d . . . . .
H37A H 0.520837 0.660777 0.876530 0.043 Uiso 1 1 calc R U . . .
H37B H 0.512821 0.712941 0.943928 0.043 Uiso 1 1 calc R U . . .
H37C H 0.469267 0.822826 0.876207 0.043 Uiso 1 1 calc R U . . .


_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
P1 Si3 2.2317(5) . ?
P1 Si2 2.2442(5) . ?
P1 Si1 2.3674(4) . ?
Si1 N1 1.8313(10) . ?
Si1 N2 1.9014(10) . ?
Si2 C34 1.8732(15) . ?
Si2 C33 1.8802(15) . ?
Si2 C32 1.8804(15) . ?
Si3 C36 1.8745(15) . ?
Si3 C37 1.8763(15) . ?
Si3 C35 1.8811(15) . ?
N1 C1 1.3782(15) . ?
N1 C8 1.4548(15) . ?
N2 C3 1.3422(15) . ?
N2 C20 1.4496(15) . ?
N3 C1 1.3589(15) . ?
N3 C4 1.4554(17) . ?
N3 C5 1.4588(16) . ?
N4 C3 1.3899(16) . ?
N4 C7 1.4586(17) . ?
N4 C6 1.4602(16) . ?
C1 C2 1.3957(17) . ?
C2 C3 1.4208(17) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 C13 1.4098(17) . ?
C8 C9 1.4133(17) . ?
C9 C10 1.3985(18) . ?
C9 C17 1.5172(17) . ?
C10 C11 1.3801(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3783(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3987(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.5178(17) . ?
C14 C16 1.5363(18) . ?
C14 C15 1.5398(18) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.5312(19) . ?
C17 C18 1.5345(19) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.4148(17) . ?
C20 C21 1.4170(17) . ?
C21 C22 1.3951(17) . ?
C21 C29 1.5218(17) . ?
C22 C23 1.3807(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3811(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3986(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.5253(17) . ?
C26 C28 1.5328(18) . ?
C26 C27 1.5394(18) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.5321(18) . ?
C29 C30 1.5374(18) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
Si3 P1 Si2 104.330(18) . . ?
Si3 P1 Si1 120.832(18) . . ?
Si2 P1 Si1 96.858(17) . . ?
N1 Si1 N2 93.07(5) . . ?
N1 Si1 P1 106.00(3) . . ?
N2 Si1 P1 91.94(3) . . ?
C34 Si2 C33 107.75(8) . . ?
C34 Si2 C32 108.54(7) . . ?
C33 Si2 C32 105.72(8) . . ?
C34 Si2 P1 114.03(5) . . ?
C33 Si2 P1 111.82(5) . . ?
C32 Si2 P1 108.60(5) . . ?
C36 Si3 C37 106.61(7) . . ?
C36 Si3 C35 106.04(7) . . ?
C37 Si3 C35 108.19(7) . . ?
C36 Si3 P1 118.25(5) . . ?
C37 Si3 P1 108.18(5) . . ?
C35 Si3 P1 109.18(5) . . ?
C1 N1 C8 119.47(9) . . ?
C1 N1 Si1 119.44(8) . . ?
C8 N1 Si1 118.90(7) . . ?
C3 N2 C20 123.67(10) . . ?
C3 N2 Si1 121.72(8) . . ?
C20 N2 Si1 112.98(7) . . ?
C1 N3 C4 122.58(11) . . ?
C1 N3 C5 121.42(11) . . ?
C4 N3 C5 115.40(11) . . ?
C3 N4 C7 117.48(10) . . ?
C3 N4 C6 118.61(11) . . ?
C7 N4 C6 111.90(10) . . ?
N3 C1 N1 119.22(11) . . ?
N3 C1 C2 120.10(11) . . ?
N1 C1 C2 120.53(10) . . ?
C1 C2 C3 123.52(11) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
N2 C3 N4 120.20(11) . . ?
N2 C3 C2 120.95(11) . . ?
N4 C3 C2 118.85(10) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.64(11) . . ?
C13 C8 N1 120.36(10) . . ?
C9 C8 N1 119.99(11) . . ?
C10 C9 C8 118.72(12) . . ?
C10 C9 C17 117.19(11) . . ?
C8 C9 C17 124.08(11) . . ?
C11 C10 C9 121.77(12) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 119.06(12) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 121.69(12) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 118.95(11) . . ?
C12 C13 C14 116.91(11) . . ?
C8 C13 C14 124.13(11) . . ?
C13 C14 C16 110.29(11) . . ?
C13 C14 C15 111.42(11) . . ?
C16 C14 C15 110.18(11) . . ?
C13 C14 H14 108.3 . . ?
C16 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C19 111.53(11) . . ?
C9 C17 C18 110.85(12) . . ?
C19 C17 C18 109.58(11) . . ?
C9 C17 H17 108.3 . . ?
C19 C17 H17 108.3 . . ?
C18 C17 H17 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 120.27(11) . . ?
C25 C20 N2 121.00(10) . . ?
C21 C20 N2 118.35(10) . . ?
C22 C21 C20 118.78(11) . . ?
C22 C21 C29 117.53(11) . . ?
C20 C21 C29 123.61(11) . . ?
C23 C22 C21 121.49(12) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.21(12) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 122.29(12) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 117.89(11) . . ?
C24 C25 C26 116.79(11) . . ?
C20 C25 C26 125.31(11) . . ?
C25 C26 C28 112.03(11) . . ?
C25 C26 C27 110.08(11) . . ?
C28 C26 C27 109.21(11) . . ?
C25 C26 H26 108.5 . . ?
C28 C26 H26 108.5 . . ?
C27 C26 H26 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C31 112.06(11) . . ?
C21 C29 C30 110.46(11) . . ?
C31 C29 C30 109.64(11) . . ?
C21 C29 H29 108.2 . . ?
C31 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
N2 Si1 N1 C1 45.55(9) . . . . ?
P1 Si1 N1 C1 -47.35(9) . . . . ?
N2 Si1 N1 C8 -117.58(9) . . . . ?
P1 Si1 N1 C8 149.52(8) . . . . ?
C4 N3 C1 N1 -20.20(18) . . . . ?
C5 N3 C1 N1 169.07(12) . . . . ?
C4 N3 C1 C2 164.17(12) . . . . ?
C5 N3 C1 C2 -6.56(19) . . . . ?
C8 N1 C1 N3 -42.81(16) . . . . ?
Si1 N1 C1 N3 154.16(9) . . . . ?
C8 N1 C1 C2 132.81(12) . . . . ?
Si1 N1 C1 C2 -30.23(15) . . . . ?
N3 C1 C2 C3 161.60(12) . . . . ?
N1 C1 C2 C3 -13.98(18) . . . . ?
C20 N2 C3 N4 -16.61(17) . . . . ?
Si1 N2 C3 N4 178.98(8) . . . . ?
C20 N2 C3 C2 164.01(11) . . . . ?
Si1 N2 C3 C2 -0.40(15) . . . . ?
C7 N4 C3 N2 -50.61(16) . . . . ?
C6 N4 C3 N2 169.70(11) . . . . ?
C7 N4 C3 C2 128.78(12) . . . . ?
C6 N4 C3 C2 -10.91(17) . . . . ?
C1 C2 C3 N2 30.28(18) . . . . ?
C1 C2 C3 N4 -149.11(12) . . . . ?
C1 N1 C8 C13 129.02(12) . . . . ?
Si1 N1 C8 C13 -67.85(13) . . . . ?
C1 N1 C8 C9 -52.35(15) . . . . ?
Si1 N1 C8 C9 110.77(11) . . . . ?
C13 C8 C9 C10 -4.18(17) . . . . ?
N1 C8 C9 C10 177.18(10) . . . . ?
C13 C8 C9 C17 174.79(11) . . . . ?
N1 C8 C9 C17 -3.84(17) . . . . ?
C8 C9 C10 C11 4.08(19) . . . . ?
C17 C9 C10 C11 -174.96(12) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C10 C11 C12 C13 -2.4(2) . . . . ?
C11 C12 C13 C8 2.21(19) . . . . ?
C11 C12 C13 C14 -177.03(12) . . . . ?
C9 C8 C13 C12 1.14(17) . . . . ?
N1 C8 C13 C12 179.78(10) . . . . ?
C9 C8 C13 C14 -179.67(11) . . . . ?
N1 C8 C13 C14 -1.04(17) . . . . ?
C12 C13 C14 C16 -66.88(14) . . . . ?
C8 C13 C14 C16 113.93(13) . . . . ?
C12 C13 C14 C15 55.81(15) . . . . ?
C8 C13 C14 C15 -123.38(13) . . . . ?
C10 C9 C17 C19 54.53(15) . . . . ?
C8 C9 C17 C19 -124.46(13) . . . . ?
C10 C9 C17 C18 -67.87(15) . . . . ?
C8 C9 C17 C18 113.15(13) . . . . ?
C3 N2 C20 C25 -57.77(16) . . . . ?
Si1 N2 C20 C25 107.85(11) . . . . ?
C3 N2 C20 C21 129.23(12) . . . . ?
Si1 N2 C20 C21 -65.15(12) . . . . ?
C25 C20 C21 C22 -2.67(17) . . . . ?
N2 C20 C21 C22 170.38(10) . . . . ?
C25 C20 C21 C29 174.07(11) . . . . ?
N2 C20 C21 C29 -12.88(17) . . . . ?
C20 C21 C22 C23 1.60(19) . . . . ?
C29 C21 C22 C23 -175.34(12) . . . . ?
C21 C22 C23 C24 1.0(2) . . . . ?
C22 C23 C24 C25 -2.5(2) . . . . ?
C23 C24 C25 C20 1.44(19) . . . . ?
C23 C24 C25 C26 -179.66(12) . . . . ?
C21 C20 C25 C24 1.19(17) . . . . ?
N2 C20 C25 C24 -171.67(11) . . . . ?
C21 C20 C25 C26 -177.60(11) . . . . ?
N2 C20 C25 C26 9.54(18) . . . . ?
C24 C25 C26 C28 54.13(15) . . . . ?
C20 C25 C26 C28 -127.06(13) . . . . ?
C24 C25 C26 C27 -67.59(14) . . . . ?
C20 C25 C26 C27 111.21(13) . . . . ?
C22 C21 C29 C31 -60.91(15) . . . . ?
C20 C21 C29 C31 122.31(13) . . . . ?
C22 C21 C29 C30 61.65(14) . . . . ?
C20 C21 C29 C30 -115.13(13) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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-Dipp)Si(NDipp)(Si(SiMe3)3)
_database_code_depnum_ccdc_archive 'CCDC 1995925'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
United Kingdom
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C40 H74 N4 Si5'
_chemical_formula_sum            'C40 H74 N4 Si5'
_chemical_formula_weight         751.48

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   19.7161(5)
_cell_length_b                   10.7126(2)
_cell_length_c                   22.3580(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.430(2)
_cell_angle_gamma                90
_cell_volume                     4671.23(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14299
_cell_measurement_theta_min      3.9640
_cell_measurement_theta_max      75.8230

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.643
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.80288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            37395
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.998
_diffrn_reflns_theta_max         74.490
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9523
_reflns_number_gt                7821
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+0.2640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9523
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.29227(2) 0.51632(3) 0.36279(2) 0.01604(8) Uani 1 1 d . . . . .
Si2 Si 0.19755(2) 0.49133(3) 0.41842(2) 0.01990(9) Uani 1 1 d . . . . .
Si3 Si 0.16055(2) 0.27875(4) 0.41393(2) 0.02518(10) Uani 1 1 d . . . . .
Si4 Si 0.22766(2) 0.52590(4) 0.52517(2) 0.02679(10) Uani 1 1 d . . . . .
Si5 Si 0.10516(2) 0.63752(4) 0.40218(2) 0.03033(10) Uani 1 1 d . . . . .
N1 N 0.26321(6) 0.52608(10) 0.27949(5) 0.0194(2) Uani 1 1 d . . . . .
N2 N 0.28526(7) 0.42755(13) 0.18903(6) 0.0280(3) Uani 1 1 d . . . . .
N3 N 0.36437(6) 0.27917(11) 0.38805(6) 0.0242(2) Uani 1 1 d . . . . .
N4 N 0.34951(6) 0.61343(10) 0.39351(5) 0.0211(2) Uani 1 1 d . . . . .
C1 C 0.32846(7) 0.35343(12) 0.34748(6) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.32065(7) 0.33111(13) 0.28588(6) 0.0228(3) Uani 1 1 d . . . . .
H2 H 0.335683 0.256273 0.269180 0.027 Uiso 1 1 calc R U . . .
C3 C 0.28842(7) 0.42900(13) 0.24983(6) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.38349(8) 0.31594(15) 0.45084(7) 0.0307(3) Uani 1 1 d . . . . .
H4A H 0.432603 0.335140 0.458406 0.046 Uiso 1 1 calc R U . . .
H4B H 0.373530 0.247464 0.477288 0.046 Uiso 1 1 calc R U . . .
H4C H 0.357239 0.390011 0.459165 0.046 Uiso 1 1 calc R U . . .
C5 C 0.39759(9) 0.16685(14) 0.36954(8) 0.0318(3) Uani 1 1 d . . . . .
H5A H 0.365762 0.121819 0.339256 0.048 Uiso 1 1 calc R U . . .
H5B H 0.410725 0.113084 0.404797 0.048 Uiso 1 1 calc R U . . .
H5C H 0.438612 0.190187 0.352128 0.048 Uiso 1 1 calc R U . . .
C6 C 0.29748(9) 0.31106(17) 0.15817(8) 0.0369(4) Uani 1 1 d . . . . .
H6A H 0.275381 0.315313 0.116005 0.055 Uiso 1 1 calc R U . . .
H6B H 0.278329 0.241071 0.178445 0.055 Uiso 1 1 calc R U . . .
H6C H 0.346921 0.298766 0.159401 0.055 Uiso 1 1 calc R U . . .
C7 C 0.28988(9) 0.53990(17) 0.15301(7) 0.0363(4) Uani 1 1 d . . . . .
H7A H 0.326519 0.529821 0.128133 0.054 Uiso 1 1 calc R U . . .
H7B H 0.300070 0.611811 0.179920 0.054 Uiso 1 1 calc R U . . .
H7C H 0.246168 0.553569 0.126758 0.054 Uiso 1 1 calc R U . . .
C8 C 0.21172(7) 0.60873(13) 0.24848(6) 0.0226(3) Uani 1 1 d . . . . .
C9 C 0.22503(8) 0.73809(14) 0.24759(6) 0.0250(3) Uani 1 1 d . . . . .
C10 C 0.17341(9) 0.81716(16) 0.22031(8) 0.0348(4) Uani 1 1 d . . . . .
H10 H 0.180945 0.904776 0.221359 0.042 Uiso 1 1 calc R U . . .
C11 C 0.11175(10) 0.77134(18) 0.19188(9) 0.0425(4) Uani 1 1 d . . . . .
H11 H 0.077200 0.826786 0.173586 0.051 Uiso 1 1 calc R U . . .
C12 C 0.10060(9) 0.64411(18) 0.19022(8) 0.0398(4) Uani 1 1 d . . . . .
H12 H 0.058654 0.612923 0.169199 0.048 Uiso 1 1 calc R U . . .
C13 C 0.14904(8) 0.55977(15) 0.21845(7) 0.0290(3) Uani 1 1 d . . . . .
C14 C 0.13189(8) 0.42119(16) 0.21334(8) 0.0346(3) Uani 1 1 d . . . . .
H14 H 0.172219 0.373705 0.234223 0.041 Uiso 1 1 calc R U . . .
C15 C 0.06945(10) 0.38760(19) 0.24380(10) 0.0474(5) Uani 1 1 d . . . . .
H15A H 0.029556 0.435427 0.225044 0.071 Uiso 1 1 calc R U . . .
H15B H 0.079069 0.407795 0.286967 0.071 Uiso 1 1 calc R U . . .
H15C H 0.059857 0.298141 0.238853 0.071 Uiso 1 1 calc R U . . .
C16 C 0.11924(10) 0.3793(2) 0.14692(9) 0.0477(5) Uani 1 1 d . . . . .
H16A H 0.076013 0.415080 0.126963 0.071 Uiso 1 1 calc R U . . .
H16B H 0.116620 0.288046 0.145013 0.071 Uiso 1 1 calc R U . . .
H16C H 0.157002 0.408213 0.126412 0.071 Uiso 1 1 calc R U . . .
C17 C 0.29451(8) 0.79425(13) 0.27174(7) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.326838 0.724099 0.284600 0.031 Uiso 1 1 calc R U . . .
C18 C 0.32406(10) 0.86991(17) 0.22327(9) 0.0418(4) Uani 1 1 d . . . . .
H18A H 0.324705 0.818093 0.187237 0.063 Uiso 1 1 calc R U . . .
H18B H 0.370888 0.896221 0.239024 0.063 Uiso 1 1 calc R U . . .
H18C H 0.295471 0.943717 0.212613 0.063 Uiso 1 1 calc R U . . .
C19 C 0.29093(9) 0.87701(14) 0.32674(8) 0.0333(3) Uani 1 1 d . . . . .
H19A H 0.336546 0.910897 0.341248 0.050 Uiso 1 1 calc R U . . .
H19B H 0.275099 0.827489 0.358861 0.050 Uiso 1 1 calc R U . . .
H19C H 0.258839 0.945805 0.315426 0.050 Uiso 1 1 calc R U . . .
C20 C 0.40584(7) 0.68718(12) 0.39318(6) 0.0191(3) Uani 1 1 d . . . . .
C21 C 0.45242(7) 0.67879(13) 0.34983(7) 0.0233(3) Uani 1 1 d . . . . .
C22 C 0.50580(8) 0.76391(16) 0.35076(8) 0.0327(3) Uani 1 1 d . . . . .
H22 H 0.535029 0.758195 0.320661 0.039 Uiso 1 1 calc R U . . .
C23 C 0.51775(9) 0.85681(16) 0.39415(8) 0.0374(4) Uani 1 1 d . . . . .
H23 H 0.554244 0.914597 0.393870 0.045 Uiso 1 1 calc R U . . .
C24 C 0.47491(8) 0.86295(15) 0.43797(7) 0.0311(3) Uani 1 1 d . . . . .
H24 H 0.483422 0.924490 0.468755 0.037 Uiso 1 1 calc R U . . .
C25 C 0.42010(7) 0.78227(12) 0.43833(6) 0.0223(3) Uani 1 1 d . . . . .
C26 C 0.37508(8) 0.79576(13) 0.48729(7) 0.0252(3) Uani 1 1 d . . . . .
H26 H 0.336304 0.735213 0.478434 0.030 Uiso 1 1 calc R U . . .
C27 C 0.34442(9) 0.92699(15) 0.48922(7) 0.0316(3) Uani 1 1 d . . . . .
H27A H 0.319865 0.948435 0.449206 0.047 Uiso 1 1 calc R U . . .
H27B H 0.381308 0.987491 0.500745 0.047 Uiso 1 1 calc R U . . .
H27C H 0.312500 0.928919 0.518927 0.047 Uiso 1 1 calc R U . . .
C28 C 0.41481(9) 0.76337(17) 0.54945(7) 0.0361(4) Uani 1 1 d . . . . .
H28A H 0.434454 0.679545 0.548196 0.054 Uiso 1 1 calc R U . . .
H28B H 0.383650 0.765673 0.579792 0.054 Uiso 1 1 calc R U . . .
H28C H 0.451736 0.824172 0.560128 0.054 Uiso 1 1 calc R U . . .
C29 C 0.44763(7) 0.57210(13) 0.30479(7) 0.0256(3) Uani 1 1 d . . . . .
H29 H 0.398723 0.544127 0.297499 0.031 Uiso 1 1 calc R U . . .
C30 C 0.49047(9) 0.46244(15) 0.33260(9) 0.0375(4) Uani 1 1 d . . . . .
H30A H 0.484515 0.391234 0.304809 0.056 Uiso 1 1 calc R U . . .
H30B H 0.475486 0.439114 0.370984 0.056 Uiso 1 1 calc R U . . .
H30C H 0.538934 0.486503 0.339885 0.056 Uiso 1 1 calc R U . . .
C31 C 0.46804(11) 0.60546(17) 0.24354(8) 0.0410(4) Uani 1 1 d . . . . .
H31A H 0.456877 0.535766 0.215423 0.061 Uiso 1 1 calc R U . . .
H31B H 0.517436 0.621948 0.248305 0.061 Uiso 1 1 calc R U . . .
H31C H 0.442939 0.680093 0.227529 0.061 Uiso 1 1 calc R U . . .
C32 C 0.17477(12) 0.18877(17) 0.34496(9) 0.0456(4) Uani 1 1 d . . . . .
H32A H 0.152266 0.231871 0.308745 0.068 Uiso 1 1 calc R U . . .
H32B H 0.155412 0.104816 0.346699 0.068 Uiso 1 1 calc R U . . .
H32C H 0.224066 0.182575 0.343379 0.068 Uiso 1 1 calc R U . . .
C33 C 0.06693(9) 0.26852(19) 0.42047(10) 0.0457(4) Uani 1 1 d . . . . .
H33A H 0.040134 0.309309 0.385495 0.069 Uiso 1 1 calc R U . . .
H33B H 0.058365 0.310280 0.457639 0.069 Uiso 1 1 calc R U . . .
H33C H 0.053398 0.180644 0.421691 0.069 Uiso 1 1 calc R U . . .
C34 C 0.20839(11) 0.18528(17) 0.47778(10) 0.0493(5) Uani 1 1 d . . . . .
H34A H 0.191778 0.098950 0.475300 0.074 Uiso 1 1 calc R U . . .
H34B H 0.200831 0.221756 0.516454 0.074 Uiso 1 1 calc R U . . .
H34C H 0.257500 0.186428 0.474859 0.074 Uiso 1 1 calc R U . . .
C35 C 0.16382(10) 0.44416(17) 0.56754(8) 0.0394(4) Uani 1 1 d . . . . .
H35A H 0.117144 0.460777 0.547358 0.059 Uiso 1 1 calc R U . . .
H35B H 0.168902 0.475425 0.609147 0.059 Uiso 1 1 calc R U . . .
H35C H 0.172432 0.354040 0.567994 0.059 Uiso 1 1 calc R U . . .
C36 C 0.22418(10) 0.69526(16) 0.54759(8) 0.0374(4) Uani 1 1 d . . . . .
H36A H 0.258652 0.742516 0.529585 0.056 Uiso 1 1 calc R U . . .
H36B H 0.233589 0.702348 0.591728 0.056 Uiso 1 1 calc R U . . .
H36C H 0.178503 0.728895 0.533104 0.056 Uiso 1 1 calc R U . . .
C37 C 0.31446(9) 0.46799(17) 0.56011(7) 0.0360(4) Uani 1 1 d . . . . .
H37A H 0.349949 0.509270 0.540793 0.054 Uiso 1 1 calc R U . . .
H37B H 0.317051 0.377536 0.554310 0.054 Uiso 1 1 calc R U . . .
H37C H 0.321636 0.486976 0.603459 0.054 Uiso 1 1 calc R U . . .
C38 C 0.05423(10) 0.6340(2) 0.46688(9) 0.0450(4) Uani 1 1 d . . . . .
H38A H 0.016789 0.694778 0.459590 0.067 Uiso 1 1 calc R U . . .
H38B H 0.084156 0.655092 0.504473 0.067 Uiso 1 1 calc R U . . .
H38C H 0.035178 0.550237 0.470320 0.067 Uiso 1 1 calc R U . . .
C39 C 0.03549(12) 0.6155(3) 0.33595(11) 0.0639(7) Uani 1 1 d . . . . .
H39A H 0.054748 0.625461 0.298234 0.096 Uiso 1 1 calc R U . . .
H39B H -0.000521 0.677889 0.337650 0.096 Uiso 1 1 calc R U . . .
H39C H 0.015951 0.531623 0.337451 0.096 Uiso 1 1 calc R U . . .
C40 C 0.13845(14) 0.79966(18) 0.39554(13) 0.0614(7) Uani 1 1 d . . . . .
H40A H 0.150103 0.812156 0.354833 0.092 Uiso 1 1 calc R U . . .
H40B H 0.179492 0.811805 0.425461 0.092 Uiso 1 1 calc R U . . .
H40C H 0.103206 0.859977 0.402852 0.092 Uiso 1 1 calc R U . . .


_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 N4 1.6126(11) . ?
Si1 N1 1.8694(12) . ?
Si1 C1 1.9346(13) . ?
Si1 Si2 2.4055(5) . ?
Si2 Si3 2.3889(5) . ?
Si2 Si5 2.3894(5) . ?
Si2 Si4 2.4022(5) . ?
Si3 C32 1.8741(19) . ?
Si3 C33 1.8760(18) . ?
Si3 C34 1.8802(19) . ?
Si4 C37 1.8793(18) . ?
Si4 C36 1.8862(17) . ?
Si4 C35 1.8968(17) . ?
Si5 C40 1.870(2) . ?
Si5 C38 1.8781(18) . ?
Si5 C39 1.881(2) . ?
N1 C3 1.3657(18) . ?
N1 C8 1.4454(17) . ?
N2 C3 1.3516(19) . ?
N2 C7 1.458(2) . ?
N2 C6 1.463(2) . ?
N3 C1 1.3299(18) . ?
N3 C4 1.454(2) . ?
N3 C5 1.4586(18) . ?
N4 C20 1.3638(18) . ?
C1 C2 1.384(2) . ?
C2 C3 1.415(2) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 C9 1.411(2) . ?
C8 C13 1.418(2) . ?
C9 C10 1.394(2) . ?
C9 C17 1.521(2) . ?
C10 C11 1.377(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.523(2) . ?
C14 C15 1.534(3) . ?
C14 C16 1.536(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.526(2) . ?
C17 C18 1.535(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.432(2) . ?
C20 C25 1.4327(19) . ?
C21 C22 1.390(2) . ?
C21 C29 1.5170(19) . ?
C22 C23 1.386(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.514(2) . ?
C26 C28 1.532(2) . ?
C26 C27 1.533(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.525(2) . ?
C29 C31 1.526(2) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N4 Si1 N1 118.77(6) . . ?
N4 Si1 C1 113.83(6) . . ?
N1 Si1 C1 86.63(6) . . ?
N4 Si1 Si2 113.55(5) . . ?
N1 Si1 Si2 111.93(4) . . ?
C1 Si1 Si2 109.00(4) . . ?
Si3 Si2 Si5 113.40(2) . . ?
Si3 Si2 Si4 102.598(19) . . ?
Si5 Si2 Si4 96.99(2) . . ?
Si3 Si2 Si1 109.867(19) . . ?
Si5 Si2 Si1 118.74(2) . . ?
Si4 Si2 Si1 113.518(19) . . ?
C32 Si3 C33 107.56(10) . . ?
C32 Si3 C34 103.41(10) . . ?
C33 Si3 C34 107.43(10) . . ?
C32 Si3 Si2 116.31(6) . . ?
C33 Si3 Si2 110.51(7) . . ?
C34 Si3 Si2 111.08(6) . . ?
C37 Si4 C36 105.86(8) . . ?
C37 Si4 C35 105.69(8) . . ?
C36 Si4 C35 104.99(8) . . ?
C37 Si4 Si2 116.07(5) . . ?
C36 Si4 Si2 113.52(6) . . ?
C35 Si4 Si2 109.85(6) . . ?
C40 Si5 C38 108.26(10) . . ?
C40 Si5 C39 106.16(13) . . ?
C38 Si5 C39 101.11(11) . . ?
C40 Si5 Si2 110.61(8) . . ?
C38 Si5 Si2 110.58(6) . . ?
C39 Si5 Si2 119.32(7) . . ?
C3 N1 C8 120.90(11) . . ?
C3 N1 Si1 111.17(9) . . ?
C8 N1 Si1 127.11(9) . . ?
C3 N2 C7 123.26(13) . . ?
C3 N2 C6 119.84(14) . . ?
C7 N2 C6 114.56(13) . . ?
C1 N3 C4 122.24(12) . . ?
C1 N3 C5 121.08(13) . . ?
C4 N3 C5 115.71(12) . . ?
C20 N4 Si1 153.00(11) . . ?
N3 C1 C2 123.08(13) . . ?
N3 C1 Si1 126.31(10) . . ?
C2 C1 Si1 109.99(10) . . ?
C1 C2 C3 114.45(12) . . ?
C1 C2 H2 122.8 . . ?
C3 C2 H2 122.8 . . ?
N2 C3 N1 122.06(13) . . ?
N2 C3 C2 120.99(13) . . ?
N1 C3 C2 116.91(12) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.51(13) . . ?
C9 C8 N1 119.30(12) . . ?
C13 C8 N1 120.19(13) . . ?
C10 C9 C8 118.52(14) . . ?
C10 C9 C17 118.48(14) . . ?
C8 C9 C17 122.90(13) . . ?
C11 C10 C9 121.59(16) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.39(16) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 122.08(16) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 117.75(15) . . ?
C12 C13 C14 117.85(14) . . ?
C8 C13 C14 124.38(14) . . ?
C13 C14 C15 112.27(15) . . ?
C13 C14 C16 111.08(15) . . ?
C15 C14 C16 109.48(15) . . ?
C13 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C19 111.73(13) . . ?
C9 C17 C18 111.94(13) . . ?
C19 C17 C18 109.23(13) . . ?
C9 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 124.80(12) . . ?
N4 C20 C25 118.94(13) . . ?
C21 C20 C25 116.26(12) . . ?
C22 C21 C20 120.51(13) . . ?
C22 C21 C29 118.51(14) . . ?
C20 C21 C29 120.85(12) . . ?
C23 C22 C21 122.15(15) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C22 118.07(14) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C23 122.11(14) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C20 120.82(14) . . ?
C24 C25 C26 119.04(13) . . ?
C20 C25 C26 120.14(12) . . ?
C25 C26 C28 111.00(13) . . ?
C25 C26 C27 112.53(12) . . ?
C28 C26 C27 109.48(13) . . ?
C25 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C30 109.44(13) . . ?
C21 C29 C31 114.87(13) . . ?
C30 C29 C31 110.07(14) . . ?
C21 C29 H29 107.4 . . ?
C30 C29 H29 107.4 . . ?
C31 C29 H29 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si5 C40 H40A 109.5 . . ?
Si5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
N4 Si1 N1 C3 107.25(10) . . . . ?
C1 Si1 N1 C3 -8.18(9) . . . . ?
Si2 Si1 N1 C3 -117.31(8) . . . . ?
N4 Si1 N1 C8 -83.20(12) . . . . ?
C1 Si1 N1 C8 161.37(12) . . . . ?
Si2 Si1 N1 C8 52.23(12) . . . . ?
N1 Si1 N4 C20 -32.4(2) . . . . ?
C1 Si1 N4 C20 67.3(2) . . . . ?
Si2 Si1 N4 C20 -167.2(2) . . . . ?
C4 N3 C1 C2 167.51(13) . . . . ?
C5 N3 C1 C2 -0.7(2) . . . . ?
C4 N3 C1 Si1 -2.5(2) . . . . ?
C5 N3 C1 Si1 -170.74(11) . . . . ?
N3 C1 C2 C3 -172.06(12) . . . . ?
Si1 C1 C2 C3 -0.62(15) . . . . ?
C7 N2 C3 N1 33.0(2) . . . . ?
C6 N2 C3 N1 -165.38(13) . . . . ?
C7 N2 C3 C2 -144.62(15) . . . . ?
C6 N2 C3 C2 17.1(2) . . . . ?
C8 N1 C3 N2 22.15(19) . . . . ?
Si1 N1 C3 N2 -167.56(11) . . . . ?
C8 N1 C3 C2 -160.18(12) . . . . ?
Si1 N1 C3 C2 10.11(15) . . . . ?
C1 C2 C3 N2 171.40(13) . . . . ?
C1 C2 C3 N1 -6.29(18) . . . . ?
C3 N1 C8 C9 -123.03(15) . . . . ?
Si1 N1 C8 C9 68.34(17) . . . . ?
C3 N1 C8 C13 55.90(19) . . . . ?
Si1 N1 C8 C13 -112.72(14) . . . . ?
C13 C8 C9 C10 4.5(2) . . . . ?
N1 C8 C9 C10 -176.58(14) . . . . ?
C13 C8 C9 C17 -171.80(14) . . . . ?
N1 C8 C9 C17 7.1(2) . . . . ?
C8 C9 C10 C11 -3.3(3) . . . . ?
C17 C9 C10 C11 173.12(17) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 2.4(3) . . . . ?
C11 C12 C13 C8 -1.2(3) . . . . ?
C11 C12 C13 C14 -179.42(18) . . . . ?
C9 C8 C13 C12 -2.3(2) . . . . ?
N1 C8 C13 C12 178.80(14) . . . . ?
C9 C8 C13 C14 175.81(15) . . . . ?
N1 C8 C13 C14 -3.1(2) . . . . ?
C12 C13 C14 C15 -63.5(2) . . . . ?
C8 C13 C14 C15 118.38(18) . . . . ?
C12 C13 C14 C16 59.4(2) . . . . ?
C8 C13 C14 C16 -118.66(17) . . . . ?
C10 C9 C17 C19 68.88(18) . . . . ?
C8 C9 C17 C19 -114.82(16) . . . . ?
C10 C9 C17 C18 -54.0(2) . . . . ?
C8 C9 C17 C18 122.31(16) . . . . ?
Si1 N4 C20 C21 -15.6(3) . . . . ?
Si1 N4 C20 C25 163.26(18) . . . . ?
N4 C20 C21 C22 175.52(14) . . . . ?
C25 C20 C21 C22 -3.4(2) . . . . ?
N4 C20 C21 C29 -8.7(2) . . . . ?
C25 C20 C21 C29 172.44(12) . . . . ?
C20 C21 C22 C23 2.2(3) . . . . ?
C29 C21 C22 C23 -173.69(16) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
C23 C24 C25 C20 0.7(2) . . . . ?
C23 C24 C25 C26 -179.28(16) . . . . ?
N4 C20 C25 C24 -176.99(13) . . . . ?
C21 C20 C25 C24 2.0(2) . . . . ?
N4 C20 C25 C26 2.99(19) . . . . ?
C21 C20 C25 C26 -178.06(12) . . . . ?
C24 C25 C26 C28 -66.69(18) . . . . ?
C20 C25 C26 C28 113.33(15) . . . . ?
C24 C25 C26 C27 56.40(18) . . . . ?
C20 C25 C26 C27 -123.58(14) . . . . ?
C22 C21 C29 C30 87.75(17) . . . . ?
C20 C21 C29 C30 -88.13(16) . . . . ?
C22 C21 C29 C31 -36.6(2) . . . . ?
C20 C21 C29 C31 147.49(15) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.049

