# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_220222_ly_lr0221_2_2
_database_code_depnum_ccdc_archive 'CCDC 2204068'
loop_
_audit_author_name
_audit_author_address
'Chenfeng Wang'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H53 N2 P Si'
_chemical_formula_sum            'C35 H53 N2 P Si'
_chemical_formula_weight         560.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8037(13)
_cell_length_b                   8.7396(5)
_cell_length_c                   18.1837(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.716(2)
_cell_angle_gamma                90
_cell_volume                     3248.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6805
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      26.422
_cell_measurement_theta_min      2.652
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.8704.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4922
_reflns_number_total             7136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7136
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+1.5844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C7 \\sim C1-C7
 with sigma of 0.02
 C40-C38 \\sim C5-C6
 with sigma of 0.02
 C4-C5 \\sim C38-C37
 with sigma of 0.02
 C2-C1 \\sim C39-C36
 with sigma of 0.02
 C6-C1 \\sim C39-C40
 with sigma of 0.02
 C3-C2 \\sim C36-C0
 with sigma of 0.02
 C0-C37 \\sim C4-C3
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, C6, C5, C4, C7, C3, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C0, C7, C39, C40, C38, C37, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C0)=Sof(H0)=Sof(C39)=Sof(C40)=Sof(H40)=Sof(C38)=Sof(H38)=Sof(C37)=
 Sof(H37)=Sof(C36)=Sof(H36)=1-FVAR(1)
 Sof(C1)=Sof(C6)=Sof(H6)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=
 Sof(C2)=Sof(H2)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C22(H22), C20(H20), C30(H30), C33(H33), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C19(H19A,H19B), C16(H16A,H16B), C18(H18A,H18B), C21(H21A,
 H21B), C23(H23A,H23B), C31(H31A,H31B), C34(H34A,H34B), C32(H32A,H32B),
 C29(H29A,H29B), C35(H35A,H35B), C27(H27A,H27B)
5.c Aromatic/amide H refined with riding coordinates:
 C0(H0), C6(H6), C5(H5), C4(H4), C40(H40), C38(H38), C37(H37), C3(H3), C2(H2),
 C36(H36)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C15(H15A,H15B,
 H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.80200(3) 0.59023(6) 0.61918(3) 0.02351(13) Uani 1 1 d . . . . .
Si1 Si 0.69625(3) 0.50725(7) 0.57827(3) 0.02509(14) Uani 1 1 d . . . . .
N1 N 0.67258(8) 0.5104(2) 0.47266(9) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.65398(8) 0.6906(2) 0.54540(9) 0.0264(4) Uani 1 1 d . . . . .
C0 C 0.4747(5) 0.7257(17) 0.3557(7) 0.050(2) Uani 0.44(2) 1 d D . P A 2
H0 H 0.430187 0.697572 0.352549 0.060 Uiso 0.44(2) 1 calc R U P A 2
C24 C 0.86808(11) 0.5450(2) 0.49045(12) 0.0290(5) Uani 1 1 d . . . . .
H24A H 0.829166 0.489480 0.463737 0.035 Uiso 1 1 calc R U . . .
H24B H 0.898249 0.469351 0.519068 0.035 Uiso 1 1 calc R U . . .
C19 C 0.89288(11) 0.9465(3) 0.47991(13) 0.0339(5) Uani 1 1 d . . . . .
H19A H 0.879241 1.024192 0.513531 0.041 Uiso 1 1 calc R U . . .
H19B H 0.914258 0.999804 0.442870 0.041 Uiso 1 1 calc R U . . .
C1 C 0.5938(5) 0.714(3) 0.4100(10) 0.039(3) Uani 0.56(2) 1 d D . P A 1
C6 C 0.6227(6) 0.8142(18) 0.3659(8) 0.0440(19) Uani 0.56(2) 1 d D . P A 1
H6 H 0.668601 0.831023 0.376022 0.053 Uiso 0.56(2) 1 calc R U P A 1
C16 C 0.80004(10) 0.7773(2) 0.49737(12) 0.0265(5) Uani 1 1 d . . . . .
H16A H 0.760667 0.722646 0.471266 0.032 Uiso 1 1 calc R U . . .
H16B H 0.785865 0.854259 0.531008 0.032 Uiso 1 1 calc R U . . .
C17 C 0.83308(11) 0.8585(3) 0.43966(12) 0.0307(5) Uani 1 1 d . . . . .
H17 H 0.801485 0.931583 0.409923 0.037 Uiso 1 1 calc R U . . .
C18 C 0.85442(12) 0.7394(3) 0.38694(12) 0.0376(6) Uani 1 1 d . . . . .
H18A H 0.875742 0.791054 0.349362 0.045 Uiso 1 1 calc R U . . .
H18B H 0.815727 0.683266 0.360142 0.045 Uiso 1 1 calc R U . . .
C22 C 0.90249(12) 0.6271(3) 0.43323(12) 0.0361(6) Uani 1 1 d . . . . .
H22 H 0.916614 0.549471 0.399074 0.043 Uiso 1 1 calc R U . . .
C20 C 0.94099(11) 0.8338(3) 0.52552(13) 0.0330(5) Uani 1 1 d . . . . .
H20 H 0.980251 0.890843 0.551905 0.040 Uiso 1 1 calc R U . . .
C21 C 0.96226(12) 0.7147(3) 0.47332(14) 0.0414(6) Uani 1 1 d . . . . .
H21A H 0.984125 0.766005 0.436120 0.050 Uiso 1 1 calc R U . . .
H21B H 0.993809 0.642676 0.502607 0.050 Uiso 1 1 calc R U . . .
C23 C 0.90828(10) 0.7514(2) 0.58331(12) 0.0282(5) Uani 1 1 d . . . . .
H23A H 0.895332 0.827245 0.618265 0.034 Uiso 1 1 calc R U . . .
H23B H 0.939861 0.679610 0.612725 0.034 Uiso 1 1 calc R U . . .
C25 C 0.84713(10) 0.6619(2) 0.54438(11) 0.0236(4) Uani 1 1 d . . . . .
C26 C 0.84068(10) 0.4112(2) 0.66703(10) 0.0238(4) Uani 1 1 d . . . . .
C31 C 0.91600(10) 0.4222(2) 0.68749(12) 0.0281(5) Uani 1 1 d . . . . .
H31A H 0.934389 0.427410 0.641091 0.034 Uiso 1 1 calc R U . . .
H31B H 0.928424 0.517148 0.716369 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5828(7) 0.8894(11) 0.3069(5) 0.054(2) Uani 0.56(2) 1 d D . P A 1
H5 H 0.602010 0.955980 0.275772 0.064 Uiso 0.56(2) 1 calc R U P A 1
C30 C 0.94485(11) 0.2830(3) 0.73418(12) 0.0329(5) Uani 1 1 d . . . . .
H30 H 0.993598 0.292057 0.746294 0.039 Uiso 1 1 calc R U . . .
C34 C 0.91778(12) 0.2783(3) 0.80654(12) 0.0409(6) Uani 1 1 d . . . . .
H34A H 0.930143 0.373027 0.835626 0.049 Uiso 1 1 calc R U . . .
H34B H 0.936620 0.190120 0.837329 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5152(7) 0.8686(13) 0.2927(5) 0.059(2) Uani 0.56(2) 1 d D . P A 1
H4 H 0.488839 0.922438 0.252726 0.071 Uiso 0.56(2) 1 calc R U P A 1
C32 C 0.81409(11) 0.4021(3) 0.74119(11) 0.0303(5) Uani 1 1 d . . . . .
H32A H 0.825390 0.497303 0.770257 0.036 Uiso 1 1 calc R U . . .
H32B H 0.765822 0.393101 0.729770 0.036 Uiso 1 1 calc R U . . .
C33 C 0.84323(12) 0.2639(3) 0.78818(12) 0.0378(6) Uani 1 1 d . . . . .
H33 H 0.825592 0.260417 0.835699 0.045 Uiso 1 1 calc R U . . .
C29 C 0.92587(11) 0.1356(3) 0.68978(13) 0.0337(5) Uani 1 1 d . . . . .
H29A H 0.943794 0.137370 0.643017 0.040 Uiso 1 1 calc R U . . .
H29B H 0.944511 0.046115 0.719712 0.040 Uiso 1 1 calc R U . . .
C35 C 0.82403(12) 0.1174(3) 0.74331(13) 0.0375(6) Uani 1 1 d . . . . .
H35A H 0.841662 0.027195 0.773392 0.045 Uiso 1 1 calc R U . . .
H35B H 0.775781 0.108148 0.731376 0.045 Uiso 1 1 calc R U . . .
C28 C 0.85133(11) 0.1220(3) 0.67106(12) 0.0306(5) Uani 1 1 d . . . . .
H28 H 0.838977 0.026015 0.641941 0.037 Uiso 1 1 calc R U . . .
C27 C 0.82287(10) 0.2610(2) 0.62399(11) 0.0255(5) Uani 1 1 d . . . . .
H27A H 0.840155 0.263174 0.576821 0.031 Uiso 1 1 calc R U . . .
H27B H 0.774678 0.251243 0.610981 0.031 Uiso 1 1 calc R U . . .
C8 C 0.62923(11) 0.8243(3) 0.58253(12) 0.0315(5) Uani 1 1 d . . . . .
C10 C 0.55950(13) 0.7962(4) 0.59177(18) 0.0620(9) Uani 1 1 d . . . . .
H10A H 0.530643 0.798469 0.542613 0.093 Uiso 1 1 calc R U . . .
H10B H 0.546187 0.876098 0.623690 0.093 Uiso 1 1 calc R U . . .
H10C H 0.556456 0.695978 0.615015 0.093 Uiso 1 1 calc R U . . .
C11 C 0.67198(15) 0.8367(4) 0.65985(16) 0.0631(9) Uani 1 1 d . . . . .
H11A H 0.669454 0.741205 0.687387 0.095 Uiso 1 1 calc R U . . .
H11B H 0.656626 0.921766 0.687191 0.095 Uiso 1 1 calc R U . . .
H11C H 0.717415 0.855294 0.654788 0.095 Uiso 1 1 calc R U . . .
C9 C 0.6356(2) 0.9708(3) 0.54037(19) 0.0766(11) Uani 1 1 d . . . . .
H9A H 0.679949 0.978656 0.529802 0.115 Uiso 1 1 calc R U . . .
H9B H 0.626965 1.058362 0.570784 0.115 Uiso 1 1 calc R U . . .
H9C H 0.603881 0.970377 0.493183 0.115 Uiso 1 1 calc R U . . .
C12 C 0.66288(11) 0.3888(3) 0.41473(12) 0.0297(5) Uani 1 1 d . . . . .
C15 C 0.71420(11) 0.2664(3) 0.44065(13) 0.0360(5) Uani 1 1 d . . . . .
H15A H 0.710088 0.230760 0.490665 0.054 Uiso 1 1 calc R U . . .
H15B H 0.757947 0.309460 0.442362 0.054 Uiso 1 1 calc R U . . .
H15C H 0.707582 0.180171 0.405595 0.054 Uiso 1 1 calc R U . . .
C14 C 0.59496(11) 0.3169(3) 0.40848(14) 0.0394(6) Uani 1 1 d . . . . .
H14A H 0.591333 0.228358 0.374884 0.059 Uiso 1 1 calc R U . . .
H14B H 0.561460 0.392470 0.388437 0.059 Uiso 1 1 calc R U . . .
H14C H 0.588613 0.283786 0.458130 0.059 Uiso 1 1 calc R U . . .
C13 C 0.67214(13) 0.4517(3) 0.33903(13) 0.0430(6) Uani 1 1 d . . . . .
H13A H 0.714947 0.501637 0.344500 0.064 Uiso 1 1 calc R U . . .
H13B H 0.637620 0.526260 0.321005 0.064 Uiso 1 1 calc R U . . .
H13C H 0.669805 0.367531 0.303020 0.064 Uiso 1 1 calc R U . . .
C7 C 0.63790(10) 0.6404(2) 0.47513(12) 0.0273(5) Uani 1 1 d D . . . .
C39 C 0.5872(6) 0.708(3) 0.4159(13) 0.034(3) Uani 0.44(2) 1 d D . P A 2
C40 C 0.6034(7) 0.805(2) 0.3617(9) 0.043(3) Uani 0.44(2) 1 d D . P A 2
H40 H 0.648116 0.828924 0.362756 0.051 Uiso 0.44(2) 1 calc R U P A 2
C38 C 0.5553(8) 0.8684(15) 0.3052(7) 0.058(3) Uani 0.44(2) 1 d D . P A 2
H38 H 0.566557 0.937494 0.269369 0.069 Uiso 0.44(2) 1 calc R U P A 2
C37 C 0.4912(7) 0.8266(17) 0.3039(6) 0.053(3) Uani 0.44(2) 1 d D . P A 2
H37 H 0.457655 0.868196 0.266603 0.064 Uiso 0.44(2) 1 calc R U P A 2
C3 C 0.4863(5) 0.7712(14) 0.3359(7) 0.059(2) Uani 0.56(2) 1 d D . P A 1
H3 H 0.440325 0.755260 0.325574 0.071 Uiso 0.56(2) 1 calc R U P A 1
C2 C 0.5257(5) 0.6958(17) 0.3955(7) 0.045(2) Uani 0.56(2) 1 d D . P A 1
H2 H 0.505884 0.631069 0.426813 0.054 Uiso 0.56(2) 1 calc R U P A 1
C36 C 0.5217(5) 0.664(2) 0.4123(9) 0.038(2) Uani 0.44(2) 1 d D . P A 2
H36 H 0.509918 0.594479 0.447577 0.045 Uiso 0.44(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 Si1 2.3044(8) . ?
P1 C25 1.897(2) . ?
P1 C26 1.895(2) . ?
Si1 N1 1.8918(17) . ?
Si1 N2 1.8713(18) . ?
Si1 C7 2.345(2) . ?
N1 C12 1.483(3) . ?
N1 C7 1.351(3) . ?
N2 C8 1.489(3) . ?
N2 C7 1.333(3) . ?
C0 H0 0.9500 . ?
C0 C37 1.378(11) . ?
C0 C36 1.389(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C22 1.545(3) . ?
C24 C25 1.534(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C17 1.528(3) . ?
C19 C20 1.533(3) . ?
C1 C6 1.398(9) . ?
C1 C7 1.500(8) . ?
C1 C2 1.402(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.531(3) . ?
C16 C25 1.548(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.536(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C22 1.536(3) . ?
C22 H22 1.0000 . ?
C22 C21 1.525(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.529(3) . ?
C20 C23 1.534(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C25 1.548(3) . ?
C26 C31 1.545(3) . ?
C26 C32 1.552(3) . ?
C26 C27 1.538(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.540(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(9) . ?
C30 H30 1.0000 . ?
C30 C34 1.525(3) . ?
C30 C29 1.532(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.530(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.371(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.538(3) . ?
C33 H33 1.0000 . ?
C33 C35 1.531(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.529(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C28 1.526(3) . ?
C28 H28 1.0000 . ?
C28 C27 1.539(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C8 C10 1.511(3) . ?
C8 C11 1.521(3) . ?
C8 C9 1.511(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 C15 1.523(3) . ?
C12 C14 1.532(3) . ?
C12 C13 1.527(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 C39 1.483(10) . ?
C39 C40 1.385(10) . ?
C39 C36 1.406(10) . ?
C40 H40 0.9500 . ?
C40 C38 1.409(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.379(10) . ?
C37 H37 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.395(8) . ?
C2 H2 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 P1 Si1 116.26(7) . . ?
C26 P1 Si1 100.76(7) . . ?
C26 P1 C25 112.16(9) . . ?
P1 Si1 C7 115.04(6) . . ?
N1 Si1 P1 112.08(6) . . ?
N1 Si1 C7 35.18(7) . . ?
N2 Si1 P1 101.39(6) . . ?
N2 Si1 N1 69.22(8) . . ?
N2 Si1 C7 34.61(7) . . ?
C12 N1 Si1 133.30(14) . . ?
C7 N1 Si1 91.05(13) . . ?
C7 N1 C12 128.53(18) . . ?
C8 N2 Si1 135.14(14) . . ?
C7 N2 Si1 92.51(13) . . ?
C7 N2 C8 130.28(18) . . ?
C37 C0 H0 119.2 . . ?
C37 C0 C36 121.6(9) . . ?
C36 C0 H0 119.2 . . ?
H24A C24 H24B 108.2 . . ?
C22 C24 H24A 109.6 . . ?
C22 C24 H24B 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C25 C24 C22 110.08(17) . . ?
H19A C19 H19B 108.3 . . ?
C17 C19 H19A 109.9 . . ?
C17 C19 H19B 109.9 . . ?
C17 C19 C20 109.12(18) . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C6 C1 C7 117.2(8) . . ?
C6 C1 C2 119.3(7) . . ?
C2 C1 C7 123.3(8) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 C1 118.7(7) . . ?
C5 C6 H6 120.6 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C17 C16 C25 111.21(17) . . ?
C25 C16 H16A 109.4 . . ?
C25 C16 H16B 109.4 . . ?
C19 C17 C16 109.51(18) . . ?
C19 C17 H17 109.4 . . ?
C19 C17 C18 109.63(19) . . ?
C16 C17 H17 109.4 . . ?
C16 C17 C18 109.41(18) . . ?
C18 C17 H17 109.4 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C22 108.99(18) . . ?
H18A C18 H18B 108.3 . . ?
C22 C18 H18A 109.9 . . ?
C22 C18 H18B 109.9 . . ?
C24 C22 H22 109.2 . . ?
C18 C22 C24 109.26(19) . . ?
C18 C22 H22 109.2 . . ?
C21 C22 C24 110.48(18) . . ?
C21 C22 C18 109.3(2) . . ?
C21 C22 H22 109.2 . . ?
C19 C20 H20 109.4 . . ?
C19 C20 C23 110.14(18) . . ?
C21 C20 C19 109.7(2) . . ?
C21 C20 H20 109.4 . . ?
C21 C20 C23 108.77(18) . . ?
C23 C20 H20 109.4 . . ?
C22 C21 C20 109.52(18) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 C25 110.83(17) . . ?
H23A C23 H23B 108.1 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
C24 C25 P1 118.41(14) . . ?
C24 C25 C16 107.87(17) . . ?
C24 C25 C23 108.77(17) . . ?
C16 C25 P1 105.33(13) . . ?
C23 C25 P1 108.24(13) . . ?
C23 C25 C16 107.75(16) . . ?
C31 C26 P1 112.59(14) . . ?
C31 C26 C32 107.67(16) . . ?
C32 C26 P1 104.57(14) . . ?
C27 C26 P1 115.43(13) . . ?
C27 C26 C31 108.26(17) . . ?
C27 C26 C32 107.91(17) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C30 C31 C26 110.94(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.1(7) . . ?
C4 C5 H5 119.4 . . ?
C31 C30 H30 109.5 . . ?
C34 C30 C31 109.15(19) . . ?
C34 C30 H30 109.5 . . ?
C34 C30 C29 109.38(19) . . ?
C29 C30 C31 109.75(17) . . ?
C29 C30 H30 109.5 . . ?
C30 C34 H34A 109.7 . . ?
C30 C34 H34B 109.7 . . ?
C30 C34 C33 109.64(18) . . ?
H34A C34 H34B 108.2 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 H4 119.7 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C26 110.83(18) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C34 C33 C32 109.58(19) . . ?
C34 C33 H33 109.5 . . ?
C34 C33 C35 109.8(2) . . ?
C32 C33 H33 109.5 . . ?
C35 C33 C32 108.92(18) . . ?
C35 C33 H33 109.5 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C28 C29 C30 109.51(19) . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C33 C35 H35A 109.8 . . ?
C33 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
C28 C35 C33 109.54(18) . . ?
C28 C35 H35A 109.8 . . ?
C28 C35 H35B 109.8 . . ?
C29 C28 H28 109.5 . . ?
C29 C28 C27 109.38(18) . . ?
C35 C28 C29 109.57(18) . . ?
C35 C28 H28 109.5 . . ?
C35 C28 C27 109.48(18) . . ?
C27 C28 H28 109.5 . . ?
C26 C27 C28 111.05(16) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N2 C8 C10 110.09(19) . . ?
N2 C8 C11 106.46(19) . . ?
N2 C8 C9 111.40(19) . . ?
C10 C8 C11 108.5(2) . . ?
C9 C8 C10 111.7(2) . . ?
C9 C8 C11 108.5(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C12 C15 106.77(17) . . ?
N1 C12 C14 110.39(17) . . ?
N1 C12 C13 111.05(18) . . ?
C15 C12 C14 108.57(19) . . ?
C15 C12 C13 109.46(19) . . ?
C13 C12 C14 110.50(19) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C7 Si1 53.77(10) . . ?
N1 C7 C1 125.8(11) . . ?
N1 C7 C39 128.6(14) . . ?
N2 C7 Si1 52.87(11) . . ?
N2 C7 N1 105.54(18) . . ?
N2 C7 C1 128.6(11) . . ?
N2 C7 C39 125.6(14) . . ?
C1 C7 Si1 173.2(6) . . ?
C39 C7 Si1 166.3(6) . . ?
C40 C39 C7 121.7(10) . . ?
C40 C39 C36 119.7(8) . . ?
C36 C39 C7 118.4(10) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C38 121.6(9) . . ?
C38 C40 H40 119.2 . . ?
C40 C38 H38 121.2 . . ?
C37 C38 C40 117.6(9) . . ?
C37 C38 H38 121.2 . . ?
C0 C37 C38 121.3(8) . . ?
C0 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C0 C36 C39 118.1(9) . . ?
C0 C36 H36 120.9 . . ?
C39 C36 H36 120.9 . . ?

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
P1 Si1 N1 C12 106.59(18) . . . . ?
P1 Si1 N1 C7 -102.55(12) . . . . ?
P1 Si1 N2 C8 -78.03(19) . . . . ?
P1 Si1 N2 C7 117.92(12) . . . . ?
P1 C26 C31 C30 173.44(14) . . . . ?
P1 C26 C32 C33 -178.10(15) . . . . ?
P1 C26 C27 C28 -174.45(14) . . . . ?
Si1 P1 C25 C24 -70.85(17) . . . . ?
Si1 P1 C25 C16 49.82(15) . . . . ?
Si1 P1 C25 C23 164.86(11) . . . . ?
Si1 P1 C26 C31 169.00(13) . . . . ?
Si1 P1 C26 C32 -74.40(13) . . . . ?
Si1 P1 C26 C27 43.99(15) . . . . ?
Si1 N1 C12 C15 -36.9(3) . . . . ?
Si1 N1 C12 C14 81.0(2) . . . . ?
Si1 N1 C12 C13 -156.13(17) . . . . ?
Si1 N1 C7 N2 11.36(16) . . . . ?
Si1 N1 C7 C1 -171.6(7) . . . . ?
Si1 N1 C7 C39 -162.9(8) . . . . ?
Si1 N2 C8 C10 -88.8(3) . . . . ?
Si1 N2 C8 C11 28.6(3) . . . . ?
Si1 N2 C8 C9 146.7(2) . . . . ?
Si1 N2 C7 N1 -11.49(16) . . . . ?
Si1 N2 C7 C1 171.6(7) . . . . ?
Si1 N2 C7 C39 163.0(8) . . . . ?
Si1 C7 C39 C40 179(4) . . . . ?
Si1 C7 C39 C36 -5(8) . . . . ?
N1 Si1 N2 C8 172.5(2) . . . . ?
N1 Si1 N2 C7 8.43(12) . . . . ?
N1 C7 C39 C40 -87(3) . . . . ?
N1 C7 C39 C36 89(2) . . . . ?
N2 Si1 N1 C12 -159.2(2) . . . . ?
N2 Si1 N1 C7 -8.31(12) . . . . ?
N2 C7 C39 C40 100(2) . . . . ?
N2 C7 C39 C36 -84(3) . . . . ?
C24 C22 C21 C20 -59.9(2) . . . . ?
C19 C17 C18 C22 60.4(2) . . . . ?
C19 C20 C21 C22 -60.2(2) . . . . ?
C19 C20 C23 C25 59.6(2) . . . . ?
C1 C6 C5 C4 1.6(18) . . . . ?
C6 C1 C7 N1 -86.4(19) . . . . ?
C6 C1 C7 N2 89.9(17) . . . . ?
C6 C1 C2 C3 3(3) . . . . ?
C6 C5 C4 C3 -1.1(13) . . . . ?
C16 C17 C18 C22 -59.7(2) . . . . ?
C17 C19 C20 C21 59.9(2) . . . . ?
C17 C19 C20 C23 -59.8(2) . . . . ?
C17 C16 C25 P1 173.68(14) . . . . ?
C17 C16 C25 C24 -59.0(2) . . . . ?
C17 C16 C25 C23 58.3(2) . . . . ?
C17 C18 C22 C24 60.7(2) . . . . ?
C17 C18 C22 C21 -60.3(2) . . . . ?
C18 C22 C21 C20 60.4(2) . . . . ?
C22 C24 C25 P1 178.75(15) . . . . ?
C22 C24 C25 C16 59.4(2) . . . . ?
C22 C24 C25 C23 -57.2(2) . . . . ?
C20 C19 C17 C16 59.9(2) . . . . ?
C20 C19 C17 C18 -60.1(2) . . . . ?
C20 C23 C25 P1 -171.01(14) . . . . ?
C20 C23 C25 C24 59.1(2) . . . . ?
C20 C23 C25 C16 -57.6(2) . . . . ?
C21 C20 C23 C25 -60.6(2) . . . . ?
C23 C20 C21 C22 60.3(2) . . . . ?
C25 P1 C26 C31 44.69(17) . . . . ?
C25 P1 C26 C32 161.29(13) . . . . ?
C25 P1 C26 C27 -80.32(16) . . . . ?
C25 C24 C22 C18 -61.6(2) . . . . ?
C25 C24 C22 C21 58.7(2) . . . . ?
C25 C16 C17 C19 -60.5(2) . . . . ?
C25 C16 C17 C18 59.7(2) . . . . ?
C26 P1 C25 C24 44.35(18) . . . . ?
C26 P1 C25 C16 165.02(13) . . . . ?
C26 P1 C25 C23 -79.94(15) . . . . ?
C26 C31 C30 C34 -60.7(2) . . . . ?
C26 C31 C30 C29 59.2(2) . . . . ?
C26 C32 C33 C34 59.7(2) . . . . ?
C26 C32 C33 C35 -60.5(2) . . . . ?
C31 C26 C32 C33 -58.1(2) . . . . ?
C31 C26 C27 C28 58.3(2) . . . . ?
C31 C30 C34 C33 60.3(2) . . . . ?
C31 C30 C29 C28 -59.6(2) . . . . ?
C5 C4 C3 C2 1.4(12) . . . . ?
C30 C34 C33 C32 -60.1(3) . . . . ?
C30 C34 C33 C35 59.5(2) . . . . ?
C30 C29 C28 C35 -60.1(2) . . . . ?
C30 C29 C28 C27 59.9(2) . . . . ?
C34 C30 C29 C28 60.1(2) . . . . ?
C34 C33 C35 C28 -59.3(2) . . . . ?
C4 C3 C2 C1 -2.3(19) . . . . ?
C32 C26 C31 C30 58.7(2) . . . . ?
C32 C26 C27 C28 -57.9(2) . . . . ?
C32 C33 C35 C28 60.7(2) . . . . ?
C33 C35 C28 C29 59.6(2) . . . . ?
C33 C35 C28 C27 -60.3(2) . . . . ?
C29 C30 C34 C33 -59.8(2) . . . . ?
C29 C28 C27 C26 -60.2(2) . . . . ?
C35 C28 C27 C26 59.8(2) . . . . ?
C27 C26 C31 C30 -57.7(2) . . . . ?
C27 C26 C32 C33 58.5(2) . . . . ?
C8 N2 C7 Si1 -165.3(2) . . . . ?
C8 N2 C7 N1 -176.77(19) . . . . ?
C8 N2 C7 C1 6.3(7) . . . . ?
C8 N2 C7 C39 -2.3(9) . . . . ?
C12 N1 C7 Si1 153.1(2) . . . . ?
C12 N1 C7 N2 164.42(19) . . . . ?
C12 N1 C7 C1 -18.6(7) . . . . ?
C12 N1 C7 C39 -9.9(8) . . . . ?
C7 Si1 N1 C12 -150.9(3) . . . . ?
C7 Si1 N2 C8 164.1(3) . . . . ?
C7 N1 C12 C15 -178.4(2) . . . . ?
C7 N1 C12 C14 -60.6(3) . . . . ?
C7 N1 C12 C13 62.4(3) . . . . ?
C7 N2 C8 C10 70.1(3) . . . . ?
C7 N2 C8 C11 -172.5(2) . . . . ?
C7 N2 C8 C9 -54.4(3) . . . . ?
C7 C1 C6 C5 -177.2(18) . . . . ?
C7 C1 C2 C3 177.3(17) . . . . ?
C7 C39 C40 C38 180(2) . . . . ?
C7 C39 C36 C0 -179(2) . . . . ?
C39 C40 C38 C37 -2(2) . . . . ?
C40 C39 C36 C0 -3(3) . . . . ?
C40 C38 C37 C0 -0.4(18) . . . . ?
C37 C0 C36 C39 0(2) . . . . ?
C2 C1 C6 C5 -2(3) . . . . ?
C2 C1 C7 N1 99(2) . . . . ?
C2 C1 C7 N2 -85(2) . . . . ?
C36 C0 C37 C38 1.4(16) . . . . ?
C36 C39 C40 C38 4(3) . . . . ?

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

data_221025_ly_wcf1024_1_2nd_0m
_database_code_depnum_ccdc_archive 'CCDC 2223427'
loop_
_audit_author_name
_audit_author_address
'Chenfeng Wang'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H65 N2 P Si'
_chemical_formula_sum            'C46 H65 N2 P Si'
_chemical_formula_weight         705.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1312(7)
_cell_length_b                   11.1624(7)
_cell_length_c                   18.2271(11)
_cell_angle_alpha                87.154(3)
_cell_angle_beta                 73.572(2)
_cell_angle_gamma                67.701(3)
_cell_volume                     2005.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      71.699
_cell_measurement_theta_min      3.732
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1219 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.7763.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21618
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.900
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19994259999999997
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5857
_reflns_number_total             7208
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+2.8440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19), C18(H18), C16(H16), C2(H2), C12(H12), C32(H32), C7(H7),
 C6(H6)
1.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C10(H10A,H10B), C4(H4A,H4B), C9(H9A,H9B), C14(H14A,H14B),
 C17(H17A,H17B), C11(H11A,H11B), C3(H3A,H3B), C1(H1A,H1B), C13(H13A,H13B),
 C8(H8A,H8B)
1.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C41(H41), C38(H38), C37(H37), C42(H42), C21(H21), C36(H36), C43(H43),
 C23(H23), C35(H35)
1.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.47823(7) 0.44989(7) 0.69949(4) 0.0107(2) Uani 1 1 d . . . . .
Si1 Si 0.55860(8) 0.61139(7) 0.67214(4) 0.0098(2) Uani 1 1 d . . . . .
N2 N 0.4461(2) 0.7719(2) 0.70960(14) 0.0130(5) Uani 1 1 d . . . . .
N1 N 0.6181(3) 0.5937(2) 0.57434(14) 0.0141(5) Uani 1 1 d . . . . .
H1 H 0.581435 0.552279 0.553419 0.017 Uiso 1 1 calc R U . . .
C40 C 0.6123(3) 0.7332(3) 0.77627(17) 0.0140(6) Uani 1 1 d . . . . .
C46 C 0.7641(3) 0.4926(3) 0.74714(16) 0.0114(6) Uani 1 1 d . . . . .
C41 C 0.4980(3) 0.8154(3) 0.75843(17) 0.0131(6) Uani 1 1 d . . . . .
H41 H 0.454513 0.902344 0.779744 0.016 Uiso 1 1 calc R U . . .
C44 C 0.6695(3) 0.6054(3) 0.73420(16) 0.0113(6) Uani 1 1 d . . . . .
C20 C 0.8288(3) 0.3753(3) 0.68861(17) 0.0128(6) Uani 1 1 d . . . . .
H20 H 0.821390 0.408705 0.637490 0.015 Uiso 1 1 calc R U . . .
C39 C 0.6779(3) 0.7849(3) 0.81985(17) 0.0158(7) Uani 1 1 d . . . . .
C38 C 0.8192(3) 0.7471(3) 0.79976(18) 0.0164(7) Uani 1 1 d . . . . .
H38 H 0.875331 0.681551 0.759932 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6874(3) 0.2821(3) 0.58460(17) 0.0159(7) Uani 1 1 d . . . . .
H15A H 0.609041 0.297886 0.564624 0.019 Uiso 1 1 calc R U . . .
H15B H 0.724376 0.349457 0.566164 0.019 Uiso 1 1 calc R U . . .
C45 C 0.6390(3) 0.2936(3) 0.67303(17) 0.0134(6) Uani 1 1 d . . . . .
C19 C 0.7635(3) 0.2694(3) 0.70497(17) 0.0130(6) Uani 1 1 d . . . . .
H19 H 0.731633 0.266283 0.761850 0.016 Uiso 1 1 calc R U . . .
C5 C 0.3911(3) 0.4628(3) 0.80696(17) 0.0148(6) Uani 1 1 d . . . . .
C37 C 0.8778(3) 0.8049(3) 0.83767(18) 0.0171(7) Uani 1 1 d . . . . .
H37 H 0.973647 0.777214 0.823045 0.021 Uiso 1 1 calc R U . . .
C34 C 0.8013(3) 0.9016(3) 0.89605(18) 0.0187(7) Uani 1 1 d . . . . .
C42 C 0.8112(3) 0.4759(3) 0.81532(18) 0.0158(7) Uani 1 1 d . . . . .
H42 H 0.753400 0.526884 0.861207 0.019 Uiso 1 1 calc R U . . .
C28 C 0.3248(3) 0.8662(3) 0.68932(18) 0.0190(7) Uani 1 1 d . . . . .
C26 C 0.7187(3) 0.6334(3) 0.51730(17) 0.0160(7) Uani 1 1 d . . . . .
C18 C 0.8713(3) 0.1325(3) 0.67230(18) 0.0172(7) Uani 1 1 d . . . . .
H18 H 0.951503 0.115005 0.691683 0.021 Uiso 1 1 calc R U . . .
C16 C 0.7966(3) 0.1477(3) 0.55325(18) 0.0192(7) Uani 1 1 d . . . . .
H16 H 0.826659 0.144553 0.495980 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4841(3) 0.4120(3) 0.86007(17) 0.0169(7) Uani 1 1 d . . . . .
H10A H 0.540183 0.318652 0.846701 0.020 Uiso 1 1 calc R U . . .
H10B H 0.545576 0.459254 0.852590 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2935(3) 0.3897(3) 0.82079(18) 0.0183(7) Uani 1 1 d . . . . .
H4A H 0.231212 0.423755 0.788477 0.022 Uiso 1 1 calc R U . . .
H4B H 0.346450 0.296282 0.805734 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2105(3) 0.4062(3) 0.90564(19) 0.0225(7) Uani 1 1 d . . . . .
H2 H 0.150141 0.356529 0.913443 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3026(3) 0.6065(3) 0.83072(18) 0.0189(7) Uani 1 1 d . . . . .
H9A H 0.361331 0.656768 0.823007 0.023 Uiso 1 1 calc R U . . .
H9B H 0.241616 0.640316 0.797670 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9800(3) 0.3144(3) 0.68387(19) 0.0196(7) Uani 1 1 d . . . . .
H21 H 1.043085 0.271775 0.636776 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8144(3) 0.0265(3) 0.6978(2) 0.0221(7) Uani 1 1 d . . . . .
H14A H 0.885886 -0.059828 0.678471 0.027 Uiso 1 1 calc R U . . .
H14B H 0.784868 0.028699 0.754487 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6016(3) 0.8802(3) 0.87977(19) 0.0228(7) Uani 1 1 d . . . . .
H36 H 0.505919 0.905771 0.896103 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9177(3) 0.1249(3) 0.58446(18) 0.0197(7) Uani 1 1 d . . . . .
H17A H 0.988998 0.038515 0.565002 0.024 Uiso 1 1 calc R U . . .
H17B H 0.956300 0.191379 0.566599 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6946(3) 0.0486(3) 0.66677(19) 0.0219(7) Uani 1 1 d . . . . .
H12 H 0.656898 -0.019591 0.684355 0.026 Uiso 1 1 calc R U . . .
C43 C 0.9347(3) 0.3898(3) 0.8144(2) 0.0225(7) Uani 1 1 d . . . . .
H43 H 0.961770 0.375387 0.860135 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5859(3) 0.1826(3) 0.69828(18) 0.0173(7) Uani 1 1 d . . . . .
H11A H 0.556549 0.184792 0.754957 0.021 Uiso 1 1 calc R U . . .
H11B H 0.506178 0.197481 0.679855 0.021 Uiso 1 1 calc R U . . .
C32 C 0.8668(4) 0.9670(3) 0.9350(2) 0.0236(8) Uani 1 1 d . . . . .
H32 H 0.967054 0.922513 0.912537 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2175(3) 0.6255(3) 0.91490(18) 0.0218(7) Uani 1 1 d . . . . .
H7 H 0.161420 0.719808 0.928518 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3983(3) 0.4312(3) 0.94457(18) 0.0228(8) Uani 1 1 d . . . . .
H6 H 0.459714 0.398561 0.978126 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3066(3) 0.3550(3) 0.95606(19) 0.0251(8) Uani 1 1 d . . . . .
H3A H 0.253334 0.364459 1.010594 0.030 Uiso 1 1 calc R U . . .
H3B H 0.362389 0.261763 0.942153 0.030 Uiso 1 1 calc R U . . .
C23 C 1.0262(3) 0.3190(3) 0.7429(2) 0.0244(8) Uani 1 1 d . . . . .
H23 H 1.120029 0.275478 0.738277 0.029 Uiso 1 1 calc R U . . .
C1 C 0.1243(3) 0.5496(3) 0.9278(2) 0.0259(8) Uani 1 1 d . . . . .
H1A H 0.070633 0.561067 0.982308 0.031 Uiso 1 1 calc R U . . .
H1B H 0.060792 0.582914 0.896179 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7395(4) 0.0425(3) 0.5792(2) 0.0247(8) Uani 1 1 d . . . . .
H13A H 0.661463 0.056725 0.559320 0.030 Uiso 1 1 calc R U . . .
H13B H 0.809810 -0.044001 0.558942 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2095(3) 0.9300(3) 0.7624(2) 0.0268(8) Uani 1 1 d . . . . .
H29A H 0.187447 0.862693 0.793184 0.040 Uiso 1 1 calc R U . . .
H29B H 0.129385 0.988746 0.748311 0.040 Uiso 1 1 calc R U . . .
H29C H 0.238287 0.979171 0.792165 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6608(3) 0.9384(3) 0.91600(19) 0.0245(8) Uani 1 1 d . . . . .
H35 H 0.604801 1.004964 0.955325 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3130(4) 0.5759(3) 0.96523(18) 0.0248(8) Uani 1 1 d . . . . .
H8A H 0.259840 0.589289 1.019912 0.030 Uiso 1 1 calc R U . . .
H8B H 0.373119 0.624805 0.957155 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8337(4) 0.5131(3) 0.4717(2) 0.0288(8) Uani 1 1 d . . . . .
H25A H 0.879815 0.456822 0.506449 0.043 Uiso 1 1 calc R U . . .
H25B H 0.898448 0.539645 0.432878 0.043 Uiso 1 1 calc R U . . .
H25C H 0.796444 0.465800 0.446425 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2768(4) 0.7929(4) 0.6424(2) 0.0280(8) Uani 1 1 d . . . . .
H27A H 0.346595 0.758197 0.593547 0.042 Uiso 1 1 calc R U . . .
H27B H 0.192755 0.852288 0.632500 0.042 Uiso 1 1 calc R U . . .
H27C H 0.260446 0.721304 0.671065 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7754(4) 0.7043(4) 0.5589(2) 0.0309(9) Uani 1 1 d . . . . .
H22A H 0.701331 0.780715 0.588624 0.046 Uiso 1 1 calc R U . . .
H22B H 0.840974 0.731667 0.521390 0.046 Uiso 1 1 calc R U . . .
H22C H 0.820339 0.646197 0.593489 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6503(4) 0.7203(4) 0.4618(2) 0.0358(9) Uani 1 1 d . . . . .
H24A H 0.617799 0.671629 0.434114 0.054 Uiso 1 1 calc R U . . .
H24B H 0.715672 0.749093 0.425096 0.054 Uiso 1 1 calc R U . . .
H24C H 0.573616 0.796018 0.490427 0.054 Uiso 1 1 calc R U . . .
C30 C 0.3609(4) 0.9717(4) 0.6427(2) 0.0362(9) Uani 1 1 d . . . . .
H30A H 0.388773 1.019913 0.673646 0.054 Uiso 1 1 calc R U . . .
H30B H 0.281708 1.031208 0.628088 0.054 Uiso 1 1 calc R U . . .
H30C H 0.435481 0.931501 0.596403 0.054 Uiso 1 1 calc R U . . .
C33 C 0.8364(5) 0.9488(6) 1.0202(2) 0.0560(14) Uani 1 1 d . . . . .
H33A H 0.739303 0.994512 1.044885 0.084 Uiso 1 1 calc R U . . .
H33B H 0.887888 0.984126 1.042232 0.084 Uiso 1 1 calc R U . . .
H33C H 0.862460 0.856168 1.028784 0.084 Uiso 1 1 calc R U . . .
C31 C 0.8300(6) 1.1088(4) 0.9167(3) 0.0588(15) Uani 1 1 d . . . . .
H31A H 0.854866 1.114837 0.860991 0.088 Uiso 1 1 calc R U . . .
H31B H 0.879248 1.146545 0.938986 0.088 Uiso 1 1 calc R U . . .
H31C H 0.732329 1.156363 0.938358 0.088 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 2.2761(11) . ?
P1 C45 1.924(3) . ?
P1 C5 1.909(3) . ?
Si1 N2 1.783(2) . ?
Si1 N1 1.710(3) . ?
Si1 C44 1.878(3) . ?
N2 C41 1.381(4) . ?
N2 C28 1.494(4) . ?
N1 H1 0.8800 . ?
N1 C26 1.484(4) . ?
C40 C41 1.373(4) . ?
C40 C44 1.473(4) . ?
C40 C39 1.480(4) . ?
C46 C44 1.362(4) . ?
C46 C20 1.536(4) . ?
C46 C42 1.458(4) . ?
C41 H41 0.9500 . ?
C20 H20 1.0000 . ?
C20 C19 1.583(4) . ?
C20 C21 1.535(4) . ?
C39 C38 1.404(4) . ?
C39 C36 1.397(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.392(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C45 1.543(4) . ?
C15 C16 1.537(4) . ?
C45 C19 1.578(4) . ?
C45 C11 1.562(4) . ?
C19 H19 1.0000 . ?
C19 C18 1.557(4) . ?
C5 C10 1.548(4) . ?
C5 C4 1.552(4) . ?
C5 C9 1.537(4) . ?
C37 H37 0.9500 . ?
C37 C34 1.387(5) . ?
C34 C32 1.522(4) . ?
C34 C35 1.397(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.341(5) . ?
C28 C29 1.536(5) . ?
C28 C27 1.532(5) . ?
C28 C30 1.529(5) . ?
C26 C25 1.529(5) . ?
C26 C22 1.519(5) . ?
C26 C24 1.524(5) . ?
C18 H18 1.0000 . ?
C18 C14 1.538(4) . ?
C18 C17 1.533(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.538(5) . ?
C16 C13 1.532(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C6 1.541(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C2 1.540(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.535(5) . ?
C2 C1 1.525(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C7 1.534(4) . ?
C21 H21 0.9500 . ?
C21 C23 1.328(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C12 1.524(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C11 1.533(4) . ?
C12 C13 1.528(5) . ?
C43 H43 0.9500 . ?
C43 C23 1.450(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C32 H32 1.0000 . ?
C32 C33 1.515(5) . ?
C32 C31 1.523(5) . ?
C7 H7 1.0000 . ?
C7 C1 1.535(5) . ?
C7 C8 1.527(5) . ?
C6 H6 1.0000 . ?
C6 C3 1.526(5) . ?
C6 C8 1.532(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C23 H23 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 H35 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C45 P1 Si1 103.82(10) . . ?
C5 P1 Si1 108.73(10) . . ?
C5 P1 C45 109.74(13) . . ?
N2 Si1 P1 117.71(9) . . ?
N2 Si1 C44 91.46(12) . . ?
N1 Si1 P1 102.04(9) . . ?
N1 Si1 N2 114.47(12) . . ?
N1 Si1 C44 122.18(13) . . ?
C44 Si1 P1 109.93(9) . . ?
C41 N2 Si1 109.14(19) . . ?
C41 N2 C28 118.3(2) . . ?
C28 N2 Si1 131.9(2) . . ?
Si1 N1 H1 113.3 . . ?
C26 N1 Si1 133.5(2) . . ?
C26 N1 H1 113.3 . . ?
C41 C40 C44 111.9(3) . . ?
C41 C40 C39 119.7(3) . . ?
C44 C40 C39 127.2(3) . . ?
C44 C46 C20 120.8(3) . . ?
C44 C46 C42 123.0(3) . . ?
C42 C46 C20 116.2(2) . . ?
N2 C41 H41 119.9 . . ?
C40 C41 N2 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C40 C44 Si1 107.1(2) . . ?
C46 C44 Si1 122.7(2) . . ?
C46 C44 C40 128.8(3) . . ?
C46 C20 H20 107.6 . . ?
C46 C20 C19 116.0(2) . . ?
C19 C20 H20 107.6 . . ?
C21 C20 C46 107.0(2) . . ?
C21 C20 H20 107.6 . . ?
C21 C20 C19 110.7(2) . . ?
C38 C39 C40 121.7(3) . . ?
C36 C39 C40 121.4(3) . . ?
C36 C39 C38 116.8(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
H15A C15 H15B 107.9 . . ?
C45 C15 H15A 109.2 . . ?
C45 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C16 C15 C45 111.9(2) . . ?
C15 C45 P1 105.1(2) . . ?
C15 C45 C19 109.3(2) . . ?
C15 C45 C11 106.6(2) . . ?
C19 C45 P1 122.5(2) . . ?
C11 C45 P1 104.2(2) . . ?
C11 C45 C19 108.1(2) . . ?
C20 C19 H19 107.4 . . ?
C45 C19 C20 116.2(2) . . ?
C45 C19 H19 107.4 . . ?
C18 C19 C20 110.8(2) . . ?
C18 C19 C45 107.3(2) . . ?
C18 C19 H19 107.4 . . ?
C10 C5 P1 116.9(2) . . ?
C10 C5 C4 108.8(2) . . ?
C4 C5 P1 108.1(2) . . ?
C9 C5 P1 107.5(2) . . ?
C9 C5 C10 108.3(2) . . ?
C9 C5 C4 106.8(2) . . ?
C38 C37 H37 118.8 . . ?
C34 C37 C38 122.4(3) . . ?
C34 C37 H37 118.8 . . ?
C37 C34 C32 121.7(3) . . ?
C37 C34 C35 116.7(3) . . ?
C35 C34 C32 121.6(3) . . ?
C46 C42 H42 119.4 . . ?
C43 C42 C46 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
N2 C28 C29 110.3(3) . . ?
N2 C28 C27 108.7(3) . . ?
N2 C28 C30 110.1(3) . . ?
C27 C28 C29 108.8(3) . . ?
C30 C28 C29 109.0(3) . . ?
C30 C28 C27 109.9(3) . . ?
N1 C26 C25 109.5(2) . . ?
N1 C26 C22 109.2(3) . . ?
N1 C26 C24 109.3(3) . . ?
C22 C26 C25 109.6(3) . . ?
C22 C26 C24 110.8(3) . . ?
C24 C26 C25 108.4(3) . . ?
C19 C18 H18 108.8 . . ?
C14 C18 C19 111.2(3) . . ?
C14 C18 H18 108.8 . . ?
C17 C18 C19 111.1(2) . . ?
C17 C18 H18 108.8 . . ?
C17 C18 C14 108.2(3) . . ?
C15 C16 H16 109.6 . . ?
C15 C16 C17 108.6(2) . . ?
C17 C16 H16 109.6 . . ?
C13 C16 C15 109.9(3) . . ?
C13 C16 H16 109.6 . . ?
C13 C16 C17 109.5(3) . . ?
C5 C10 H10A 109.6 . . ?
C5 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C6 C10 C5 110.3(2) . . ?
C6 C10 H10A 109.6 . . ?
C6 C10 H10B 109.6 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C2 C4 C5 110.9(3) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C4 C2 H2 109.5 . . ?
C3 C2 C4 109.7(3) . . ?
C3 C2 H2 109.5 . . ?
C1 C2 C4 109.4(3) . . ?
C1 C2 H2 109.5 . . ?
C1 C2 C3 109.4(3) . . ?
C5 C9 H9A 109.3 . . ?
C5 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C7 C9 C5 111.5(3) . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
C20 C21 H21 118.7 . . ?
C23 C21 C20 122.7(3) . . ?
C23 C21 H21 118.7 . . ?
C18 C14 H14A 109.7 . . ?
C18 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C12 C14 C18 109.8(3) . . ?
C12 C14 H14A 109.7 . . ?
C12 C14 H14B 109.7 . . ?
C39 C36 H36 119.0 . . ?
C35 C36 C39 122.1(3) . . ?
C35 C36 H36 119.0 . . ?
C18 C17 C16 109.7(3) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C14 C12 H12 109.5 . . ?
C14 C12 C11 108.1(3) . . ?
C14 C12 C13 110.2(3) . . ?
C11 C12 H12 109.5 . . ?
C13 C12 H12 109.5 . . ?
C13 C12 C11 110.0(3) . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C23 119.2(3) . . ?
C23 C43 H43 120.4 . . ?
C45 C11 H11A 109.2 . . ?
C45 C11 H11B 109.2 . . ?
C12 C11 C45 112.0(3) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C34 C32 H32 106.8 . . ?
C34 C32 C31 111.2(3) . . ?
C33 C32 C34 111.9(3) . . ?
C33 C32 H32 106.8 . . ?
C33 C32 C31 112.8(4) . . ?
C31 C32 H32 106.8 . . ?
C9 C7 H7 109.5 . . ?
C9 C7 C1 110.1(3) . . ?
C1 C7 H7 109.5 . . ?
C8 C7 C9 108.7(3) . . ?
C8 C7 H7 109.5 . . ?
C8 C7 C1 109.6(3) . . ?
C10 C6 H6 109.3 . . ?
C3 C6 C10 109.2(3) . . ?
C3 C6 H6 109.3 . . ?
C3 C6 C8 110.3(3) . . ?
C8 C6 C10 109.4(3) . . ?
C8 C6 H6 109.3 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C6 C3 C2 109.5(3) . . ?
C6 C3 H3A 109.8 . . ?
C6 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C21 C23 C43 120.5(3) . . ?
C21 C23 H23 119.7 . . ?
C43 C23 H23 119.7 . . ?
C2 C1 C7 109.2(3) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C7 C1 H1A 109.8 . . ?
C7 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C16 C13 H13A 109.9 . . ?
C16 C13 H13B 109.9 . . ?
C12 C13 C16 108.8(2) . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C7 C8 C6 109.4(3) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C6 C8 H8A 109.8 . . ?
C6 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C22 H22A 109.5 . . ?
C26 C22 H22B 109.5 . . ?
C26 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C24 H24A 109.5 . . ?
C26 C24 H24B 109.5 . . ?
C26 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
P1 Si1 N2 C41 118.12(18) . . . . ?
P1 Si1 N2 C28 -71.5(3) . . . . ?
P1 Si1 N1 C26 -158.2(3) . . . . ?
P1 Si1 C44 C40 -123.19(18) . . . . ?
P1 Si1 C44 C46 44.1(3) . . . . ?
P1 C45 C19 C20 -56.6(3) . . . . ?
P1 C45 C19 C18 178.8(2) . . . . ?
P1 C45 C11 C12 168.0(2) . . . . ?
P1 C5 C10 C6 179.2(2) . . . . ?
P1 C5 C4 C2 -175.1(2) . . . . ?
P1 C5 C9 C7 174.6(2) . . . . ?
Si1 N2 C41 C40 -5.7(3) . . . . ?
Si1 N2 C28 C29 135.8(3) . . . . ?
Si1 N2 C28 C27 16.6(4) . . . . ?
Si1 N2 C28 C30 -103.9(3) . . . . ?
Si1 N1 C26 C25 119.8(3) . . . . ?
Si1 N1 C26 C22 -0.3(4) . . . . ?
Si1 N1 C26 C24 -121.6(3) . . . . ?
N2 Si1 N1 C26 73.5(3) . . . . ?
N2 Si1 C44 C40 -2.9(2) . . . . ?
N2 Si1 C44 C46 164.4(3) . . . . ?
N1 Si1 N2 C41 -122.0(2) . . . . ?
N1 Si1 N2 C28 48.4(3) . . . . ?
N1 Si1 C44 C40 117.4(2) . . . . ?
N1 Si1 C44 C46 -75.2(3) . . . . ?
C40 C39 C38 C37 174.8(3) . . . . ?
C40 C39 C36 C35 -173.6(3) . . . . ?
C46 C20 C19 C45 86.6(3) . . . . ?
C46 C20 C19 C18 -150.6(3) . . . . ?
C46 C20 C21 C23 30.4(4) . . . . ?
C46 C42 C43 C23 4.5(5) . . . . ?
C41 N2 C28 C29 -54.6(4) . . . . ?
C41 N2 C28 C27 -173.7(3) . . . . ?
C41 N2 C28 C30 65.8(4) . . . . ?
C41 C40 C44 Si1 0.5(3) . . . . ?
C41 C40 C44 C46 -165.8(3) . . . . ?
C41 C40 C39 C38 -136.8(3) . . . . ?
C41 C40 C39 C36 38.9(4) . . . . ?
C44 Si1 N2 C41 4.6(2) . . . . ?
C44 Si1 N2 C28 175.0(3) . . . . ?
C44 Si1 N1 C26 -35.1(3) . . . . ?
C44 C40 C41 N2 3.4(4) . . . . ?
C44 C40 C39 C38 29.4(5) . . . . ?
C44 C40 C39 C36 -154.9(3) . . . . ?
C44 C46 C20 C19 -96.6(3) . . . . ?
C44 C46 C20 C21 139.3(3) . . . . ?
C44 C46 C42 C43 -153.6(3) . . . . ?
C20 C46 C44 Si1 26.3(4) . . . . ?
C20 C46 C44 C40 -169.3(3) . . . . ?
C20 C46 C42 C43 25.5(4) . . . . ?
C20 C19 C18 C14 171.8(2) . . . . ?
C20 C19 C18 C17 -67.6(3) . . . . ?
C20 C21 C23 C43 -3.8(5) . . . . ?
C39 C40 C41 N2 171.6(3) . . . . ?
C39 C40 C44 Si1 -166.7(3) . . . . ?
C39 C40 C44 C46 27.0(5) . . . . ?
C39 C38 C37 C34 -0.3(5) . . . . ?
C39 C36 C35 C34 -2.2(6) . . . . ?
C38 C39 C36 C35 2.3(5) . . . . ?
C38 C37 C34 C32 -177.8(3) . . . . ?
C38 C37 C34 C35 0.5(5) . . . . ?
C15 C45 C19 C20 66.9(3) . . . . ?
C15 C45 C19 C18 -57.7(3) . . . . ?
C15 C45 C11 C12 57.1(3) . . . . ?
C15 C16 C17 C18 59.1(3) . . . . ?
C15 C16 C13 C12 -59.7(3) . . . . ?
C45 C15 C16 C17 -59.2(3) . . . . ?
C45 C15 C16 C13 60.6(3) . . . . ?
C45 C19 C18 C14 -60.4(3) . . . . ?
C45 C19 C18 C17 60.2(3) . . . . ?
C19 C20 C21 C23 -96.8(4) . . . . ?
C19 C45 C11 C12 -60.3(3) . . . . ?
C19 C18 C14 C12 62.1(3) . . . . ?
C19 C18 C17 C16 -61.9(3) . . . . ?
C5 C10 C6 C3 60.8(3) . . . . ?
C5 C10 C6 C8 -60.0(3) . . . . ?
C5 C4 C2 C3 -58.5(3) . . . . ?
C5 C4 C2 C1 61.5(3) . . . . ?
C5 C9 C7 C1 -59.7(3) . . . . ?
C5 C9 C7 C8 60.3(3) . . . . ?
C37 C34 C32 C33 -120.2(4) . . . . ?
C37 C34 C32 C31 112.6(4) . . . . ?
C37 C34 C35 C36 0.7(5) . . . . ?
C42 C46 C44 Si1 -154.6(2) . . . . ?
C42 C46 C44 C40 9.8(5) . . . . ?
C42 C46 C20 C19 84.2(3) . . . . ?
C42 C46 C20 C21 -39.8(3) . . . . ?
C42 C43 C23 C21 -16.2(5) . . . . ?
C28 N2 C41 C40 -177.6(3) . . . . ?
C18 C14 C12 C11 -59.7(3) . . . . ?
C18 C14 C12 C13 60.6(3) . . . . ?
C16 C15 C45 P1 -167.5(2) . . . . ?
C16 C15 C45 C19 59.3(3) . . . . ?
C16 C15 C45 C11 -57.3(3) . . . . ?
C10 C5 C4 C2 57.0(3) . . . . ?
C10 C5 C9 C7 -58.3(3) . . . . ?
C10 C6 C3 C2 -61.3(4) . . . . ?
C10 C6 C8 C7 61.3(3) . . . . ?
C4 C5 C10 C6 -58.0(3) . . . . ?
C4 C5 C9 C7 58.7(3) . . . . ?
C4 C2 C3 C6 60.2(4) . . . . ?
C4 C2 C1 C7 -59.5(3) . . . . ?
C9 C5 C10 C6 57.6(3) . . . . ?
C9 C5 C4 C2 -59.6(3) . . . . ?
C9 C7 C1 C2 58.7(4) . . . . ?
C9 C7 C8 C6 -60.8(3) . . . . ?
C21 C20 C19 C45 -151.3(3) . . . . ?
C21 C20 C19 C18 -28.5(3) . . . . ?
C14 C18 C17 C16 60.4(3) . . . . ?
C14 C12 C11 C45 60.5(3) . . . . ?
C14 C12 C13 C16 -59.7(3) . . . . ?
C36 C39 C38 C37 -1.1(5) . . . . ?
C17 C18 C14 C12 -60.2(3) . . . . ?
C17 C16 C13 C12 59.5(3) . . . . ?
C11 C45 C19 C20 -177.5(2) . . . . ?
C11 C45 C19 C18 57.9(3) . . . . ?
C11 C12 C13 C16 59.5(3) . . . . ?
C32 C34 C35 C36 179.0(3) . . . . ?
C3 C2 C1 C7 60.6(3) . . . . ?
C3 C6 C8 C7 -58.9(3) . . . . ?
C1 C2 C3 C6 -59.8(3) . . . . ?
C1 C7 C8 C6 59.6(3) . . . . ?
C13 C16 C17 C18 -60.9(3) . . . . ?
C13 C12 C11 C45 -59.9(3) . . . . ?
C35 C34 C32 C33 61.5(5) . . . . ?
C35 C34 C32 C31 -65.6(5) . . . . ?
C8 C7 C1 C2 -60.9(3) . . . . ?
C8 C6 C3 C2 58.9(3) . . . . ?

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

data_mo_220816_ly_wcf0815_0m
_database_code_depnum_ccdc_archive 'CCDC 2204070'
loop_
_audit_author_name
_audit_author_address
'Chenfeng Wang'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2022-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H63 N2 P Si, C7 H8'
_chemical_formula_sum            'C56 H71 N2 P Si'
_chemical_formula_weight         831.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6045(3)
_cell_length_b                   18.8105(6)
_cell_length_c                   11.9676(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.1440(10)
_cell_angle_gamma                90
_cell_volume                     2364.82(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.102
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1380 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.9467.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28644
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                9489
_reflns_number_total             9836
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 4068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9836
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+0.7937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C46(H46), C43(H43), C48(H48), C34(H34), C31(H31), C36(H36)
4.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C49(H49A,H49B), C47(H47A,H47B), C45(H45A,H45B), C40(H40A,
 H40B), C44(H44A,H44B), C50(H50A,H50B), C39(H39A,H39B), C37(H37A,H37B),
 C35(H35A,H35B), C32(H32A,H32B), C33(H33A,H33B)
4.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C26(H26), C22(H22), C19(H19), C5(H5), C27(H27), C57(H57), C1(H1),
 C20(H20), C21(H21), C28(H28), C23(H23), C4(H4), C29(H29), C3(H3), C2(H2),
 C53(H53), C54(H54), C56(H56), C55(H55)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.45606(5) 0.46975(3) 0.73563(5) 0.01764(13) Uani 1 1 d . U . . .
Si1 Si 0.47606(6) 0.54100(3) 0.58704(6) 0.01769(14) Uani 1 1 d . U . . .
N2 N 0.32096(19) 0.50129(11) 0.45030(18) 0.0204(4) Uani 1 1 d . U . . .
N1 N 0.3513(2) 0.60967(11) 0.51462(19) 0.0208(4) Uani 1 1 d . U . . .
C7 C 0.2674(2) 0.56410(14) 0.4321(2) 0.0204(5) Uani 1 1 d . U . . .
C9 C 0.3713(3) 0.37655(15) 0.4460(3) 0.0282(6) Uani 1 1 d . U . . .
H9A H 0.442966 0.390764 0.428149 0.042 Uiso 1 1 calc R U . . .
H9B H 0.338752 0.330373 0.407652 0.042 Uiso 1 1 calc R U . . .
H9C H 0.399846 0.372863 0.535513 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6335(2) 0.58331(14) 0.6219(2) 0.0215(5) Uani 1 1 d . U . . .
C17 C 0.7386(2) 0.63501(14) 0.6624(2) 0.0243(5) Uani 1 1 d . U . . .
C6 C 0.1352(2) 0.58323(15) 0.3420(2) 0.0254(5) Uani 1 1 d . U . . .
C25 C 0.6784(2) 0.48808(14) 0.4868(2) 0.0231(5) Uani 1 1 d . U . . .
C18 C 0.7958(3) 0.65476(16) 0.5853(3) 0.0293(6) Uani 1 1 d . U . . .
H18 H 0.766082 0.634514 0.505158 0.035 Uiso 1 1 calc R U . . .
C26 C 0.8084(2) 0.47478(17) 0.5505(2) 0.0292(6) Uani 1 1 d . U . . .
H26 H 0.852907 0.492276 0.632280 0.035 Uiso 1 1 calc R U . . .
C41 C 0.6234(2) 0.43967(13) 0.8419(2) 0.0196(5) Uani 1 1 d . U . . .
C42 C 0.6186(2) 0.39788(15) 0.9510(2) 0.0243(5) Uani 1 1 d . U . . .
H42A H 0.598592 0.430854 1.004770 0.029 Uiso 1 1 calc R U . . .
H42B H 0.550226 0.361765 0.919015 0.029 Uiso 1 1 calc R U . . .
C49 C 0.6588(2) 0.38654(14) 0.7630(2) 0.0236(5) Uani 1 1 d . U . . .
H49A H 0.592000 0.349587 0.730001 0.028 Uiso 1 1 calc R U . . .
H49B H 0.662572 0.411913 0.692152 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7822(3) 0.66727(15) 0.7778(3) 0.0290(6) Uani 1 1 d . U . . .
H22 H 0.743077 0.655967 0.830939 0.035 Uiso 1 1 calc R U . . .
C38 C 0.3805(2) 0.52148(14) 0.8231(2) 0.0214(5) Uani 1 1 d . U . . .
C8 C 0.2658(2) 0.43206(14) 0.3942(2) 0.0223(5) Uani 1 1 d . U . . .
C46 C 0.7879(3) 0.35093(15) 0.8392(3) 0.0283(6) Uani 1 1 d . U . . .
H46 H 0.809278 0.317680 0.785545 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3527(3) 0.68862(14) 0.5109(3) 0.0283(6) Uani 1 1 d . U . . .
C19 C 0.8946(3) 0.70311(17) 0.6231(3) 0.0365(7) Uani 1 1 d . U . . .
H19 H 0.932394 0.715568 0.569280 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7469(3) 0.36092(16) 1.0271(2) 0.0288(6) Uani 1 1 d . U . . .
H43 H 0.741317 0.334156 1.096785 0.035 Uiso 1 1 calc R U . . .
C47 C 0.8916(3) 0.40771(17) 0.8920(3) 0.0315(6) Uani 1 1 d . U . . .
H47A H 0.974516 0.384778 0.941756 0.038 Uiso 1 1 calc R U . . .
H47B H 0.898874 0.434111 0.823771 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1108(3) 0.60581(17) 0.2242(3) 0.0365(7) Uani 1 1 d . U . . .
H5 H 0.178013 0.608865 0.198906 0.044 Uiso 1 1 calc R U . . .
C45 C 0.8504(3) 0.41790(17) 1.0792(3) 0.0319(6) Uani 1 1 d . U . . .
H45A H 0.829748 0.450917 1.132495 0.038 Uiso 1 1 calc R U . . .
H45B H 0.933395 0.395293 1.129873 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2587(3) 0.55466(16) 0.7244(2) 0.0284(6) Uani 1 1 d . U . . .
H40A H 0.206610 0.517032 0.667489 0.034 Uiso 1 1 calc R U . . .
H40B H 0.281858 0.589642 0.675561 0.034 Uiso 1 1 calc R U . . .
C44 C 0.7788(3) 0.30925(16) 0.9457(3) 0.0321(6) Uani 1 1 d . U . . .
H44A H 0.711688 0.272486 0.912287 0.039 Uiso 1 1 calc R U . . .
H44B H 0.860757 0.285264 0.995158 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6085(2) 0.52561(14) 0.5464(2) 0.0221(5) Uani 1 1 d . U . . .
C11 C 0.2190(3) 0.43436(17) 0.2532(2) 0.0324(6) Uani 1 1 d . U . . .
H11A H 0.145918 0.466559 0.217463 0.049 Uiso 1 1 calc R U . . .
H11B H 0.193452 0.386529 0.219218 0.049 Uiso 1 1 calc R U . . .
H11C H 0.287712 0.451458 0.233139 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8742(3) 0.43652(18) 0.4971(3) 0.0370(7) Uani 1 1 d . U . . .
H27 H 0.962487 0.427287 0.542947 0.044 Uiso 1 1 calc R U . . .
C50 C 0.7304(2) 0.49569(14) 0.8950(2) 0.0243(5) Uani 1 1 d . U . . .
H50A H 0.736506 0.522572 0.826595 0.029 Uiso 1 1 calc R U . . .
H50B H 0.710157 0.529700 0.947235 0.029 Uiso 1 1 calc R U . . .
C57 C 0.3327(3) 0.26548(17) 0.8235(3) 0.0413(7) Uani 1 1 d . U . . .
H57 H 0.415693 0.248800 0.840301 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1573(3) 0.41061(16) 0.4281(3) 0.0307(6) Uani 1 1 d . U . . .
H10A H 0.186908 0.413013 0.517851 0.046 Uiso 1 1 calc R U . . .
H10B H 0.130221 0.361952 0.399814 0.046 Uiso 1 1 calc R U . . .
H10C H 0.085324 0.443128 0.388305 0.046 Uiso 1 1 calc R U . . .
C1 C 0.0359(3) 0.57920(16) 0.3777(3) 0.0314(6) Uani 1 1 d . U . . .
H1 H 0.052141 0.564063 0.458804 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4414(3) 0.71501(15) 0.6401(3) 0.0329(6) Uani 1 1 d . U . . .
H13A H 0.443376 0.767096 0.640514 0.049 Uiso 1 1 calc R U . . .
H13B H 0.527462 0.696595 0.662736 0.049 Uiso 1 1 calc R U . . .
H13C H 0.410201 0.698225 0.699751 0.049 Uiso 1 1 calc R U . . .
C48 C 0.8586(2) 0.45895(15) 0.9725(2) 0.0277(5) Uani 1 1 d . U . . .
H48 H 0.926823 0.495825 1.006608 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4595(3) 0.57918(17) 0.9120(3) 0.0329(6) Uani 1 1 d . U . . .
H39A H 0.486843 0.614633 0.867100 0.039 Uiso 1 1 calc R U . . .
H39B H 0.536619 0.557828 0.977466 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3351(3) 0.46700(18) 0.8932(3) 0.0324(6) Uani 1 1 d . U . . .
H37A H 0.281986 0.430186 0.834944 0.039 Uiso 1 1 calc R U . . .
H37B H 0.409820 0.443234 0.957796 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9389(3) 0.73359(17) 0.7396(3) 0.0379(7) Uani 1 1 d . U . . .
H20 H 1.007556 0.766422 0.766192 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8823(3) 0.71581(17) 0.8166(3) 0.0363(7) Uani 1 1 d . U . . .
H21 H 0.911590 0.736728 0.896201 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8120(3) 0.41188(19) 0.3780(3) 0.0414(7) Uani 1 1 d . U . . .
H28 H 0.857239 0.386134 0.341026 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6166(3) 0.46277(19) 0.3658(2) 0.0341(6) Uani 1 1 d . U . . .
H23 H 0.528184 0.471506 0.319588 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0133(4) 0.62414(19) 0.1424(3) 0.0511(10) Uani 1 1 d . U . . .
H4 H -0.030410 0.639713 0.061397 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2571(3) 0.5045(2) 0.9533(3) 0.0428(8) Uani 1 1 d . U . . .
H34 H 0.230995 0.468779 0.999972 0.051 Uiso 1 1 calc R U . . .
C35 C 0.1392(3) 0.5381(2) 0.8541(3) 0.0432(8) Uani 1 1 d . U . . .
H35A H 0.088964 0.562076 0.892460 0.052 Uiso 1 1 calc R U . . .
H35B H 0.085217 0.501026 0.797272 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3404(4) 0.5611(3) 1.0424(3) 0.0541(10) Uani 1 1 d . U . . .
H32A H 0.417001 0.538625 1.106749 0.065 Uiso 1 1 calc R U . . .
H32B H 0.292569 0.584769 1.083457 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2213(3) 0.72178(17) 0.4783(4) 0.0442(8) Uani 1 1 d . U . . .
H15A H 0.183903 0.700623 0.530094 0.066 Uiso 1 1 calc R U . . .
H15B H 0.165690 0.712682 0.391187 0.066 Uiso 1 1 calc R U . . .
H15C H 0.230566 0.773172 0.492744 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6834(3) 0.4249(2) 0.3126(3) 0.0447(8) Uani 1 1 d . U . . .
H29 H 0.640166 0.407809 0.230396 0.054 Uiso 1 1 calc R U . . .
C3 C -0.1108(3) 0.61979(19) 0.1784(3) 0.0518(10) Uani 1 1 d . U . . .
H3 H -0.194956 0.632407 0.122329 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4043(4) 0.71263(19) 0.4187(3) 0.0449(8) Uani 1 1 d . U . . .
H14A H 0.404741 0.764689 0.415560 0.067 Uiso 1 1 calc R U . . .
H14B H 0.349901 0.693853 0.336680 0.067 Uiso 1 1 calc R U . . .
H14C H 0.491193 0.694753 0.444873 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3801(3) 0.6161(2) 0.9708(3) 0.0457(8) Uani 1 1 d . U . . .
H31 H 0.432676 0.653844 1.028871 0.055 Uiso 1 1 calc R U . . .
C52 C 0.3057(4) 0.2820(2) 0.9233(4) 0.0541(9) Uani 1 1 d . U . . .
C2 C -0.0867(3) 0.59720(19) 0.2953(4) 0.0444(8) Uani 1 1 d . U . . .
H2 H -0.154367 0.593902 0.319855 0.053 Uiso 1 1 calc R U . . .
C36 C 0.1799(3) 0.59180(19) 0.7832(3) 0.0368(7) Uani 1 1 d . U . . .
H36 H 0.102590 0.613733 0.716865 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1789(4) 0.3048(2) 0.8934(4) 0.0529(9) Uani 1 1 d . U . . .
H53 H 0.153876 0.316062 0.957352 0.063 Uiso 1 1 calc R U . . .
C54 C 0.0945(4) 0.3104(2) 0.7743(4) 0.0546(9) Uani 1 1 d . U . . .
H54 H 0.010283 0.325808 0.755592 0.065 Uiso 1 1 calc R U . . .
C56 C 0.2483(4) 0.2717(2) 0.7045(4) 0.0568(10) Uani 1 1 d . U . . .
H56 H 0.272902 0.260641 0.640252 0.068 Uiso 1 1 calc R U . . .
C33 C 0.2609(4) 0.64988(19) 0.8703(4) 0.0478(8) Uani 1 1 d . U . . .
H33A H 0.211207 0.674462 0.908623 0.057 Uiso 1 1 calc R U . . .
H33B H 0.285826 0.685390 0.823627 0.057 Uiso 1 1 calc R U . . .
C55 C 0.1274(4) 0.2940(2) 0.6767(4) 0.0560(10) Uani 1 1 d . U . . .
H55 H 0.066681 0.298448 0.593311 0.067 Uiso 1 1 calc R U . . .
C51 C 0.3977(6) 0.2787(3) 1.0521(5) 0.0779(15) Uani 1 1 d . U . . .
H51A H 0.362204 0.301948 1.103829 0.117 Uiso 1 1 calc R U . . .
H51B H 0.476122 0.303105 1.061998 0.117 Uiso 1 1 calc R U . . .
H51C H 0.416820 0.228920 1.077261 0.117 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 2.3158(9) . ?
P1 C41 1.900(2) . ?
P1 C38 1.895(2) . ?
Si1 N2 1.993(2) . ?
Si1 N1 1.857(2) . ?
Si1 C7 2.382(2) . ?
Si1 C16 1.870(3) . ?
Si1 C24 1.821(3) . ?
N2 C7 1.310(3) . ?
N2 C8 1.480(3) . ?
N1 C7 1.357(3) . ?
N1 C12 1.486(3) . ?
C7 C6 1.496(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.526(4) . ?
C16 C17 1.472(3) . ?
C16 C24 1.362(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.392(4) . ?
C6 C5 1.382(4) . ?
C6 C1 1.391(4) . ?
C25 C26 1.394(4) . ?
C25 C24 1.469(3) . ?
C25 C23 1.398(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C41 C42 1.545(3) . ?
C41 C49 1.545(3) . ?
C41 C50 1.544(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.542(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C46 1.538(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(4) . ?
C38 C40 1.538(3) . ?
C38 C39 1.524(4) . ?
C38 C37 1.551(4) . ?
C8 C11 1.537(4) . ?
C8 C10 1.532(4) . ?
C46 H46 1.0000 . ?
C46 C47 1.530(4) . ?
C46 C44 1.538(4) . ?
C12 C13 1.532(4) . ?
C12 C15 1.536(4) . ?
C12 C14 1.529(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(5) . ?
C43 H43 1.0000 . ?
C43 C45 1.531(4) . ?
C43 C44 1.528(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.522(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.398(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C48 1.529(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C36 1.538(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.376(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C48 1.542(3) . ?
C57 H57 0.9500 . ?
C57 C52 1.392(6) . ?
C57 C56 1.347(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.385(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C48 H48 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C31 1.541(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C34 1.545(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.381(5) . ?
C23 H23 0.9500 . ?
C23 C29 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.517(5) . ?
C34 C32 1.526(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.518(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.533(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.373(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.533(5) . ?
C52 C53 1.425(6) . ?
C52 C51 1.457(6) . ?
C2 H2 0.9500 . ?
C36 H36 1.0000 . ?
C36 C33 1.527(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.348(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.409(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.363(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C55 H55 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
C41 P1 Si1 106.20(8) . . ?
C38 P1 Si1 110.35(8) . . ?
C38 P1 C41 111.36(11) . . ?
P1 Si1 C7 107.64(6) . . ?
N2 Si1 P1 93.64(7) . . ?
N2 Si1 C7 33.34(9) . . ?
N1 Si1 P1 116.64(7) . . ?
N1 Si1 N2 67.95(9) . . ?
N1 Si1 C7 34.61(9) . . ?
N1 Si1 C16 107.57(11) . . ?
C16 Si1 P1 118.81(8) . . ?
C16 Si1 N2 143.00(10) . . ?
C16 Si1 C7 132.04(10) . . ?
C24 Si1 P1 118.96(8) . . ?
C24 Si1 N2 106.94(10) . . ?
C24 Si1 N1 124.39(11) . . ?
C24 Si1 C7 121.01(10) . . ?
C24 Si1 C16 43.30(11) . . ?
C7 N2 Si1 89.88(16) . . ?
C7 N2 C8 129.4(2) . . ?
C8 N2 Si1 140.16(16) . . ?
C7 N1 Si1 94.38(15) . . ?
C7 N1 C12 128.5(2) . . ?
C12 N1 Si1 133.86(17) . . ?
N2 C7 Si1 56.78(12) . . ?
N2 C7 N1 107.8(2) . . ?
N2 C7 C6 127.3(2) . . ?
N1 C7 Si1 51.01(12) . . ?
N1 C7 C6 124.8(2) . . ?
C6 C7 Si1 175.11(19) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C17 C16 Si1 161.7(2) . . ?
C24 C16 Si1 66.43(14) . . ?
C24 C16 C17 131.1(2) . . ?
C18 C17 C16 121.2(2) . . ?
C22 C17 C16 121.0(2) . . ?
C22 C17 C18 117.7(3) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 C1 119.5(3) . . ?
C1 C6 C7 119.7(2) . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 C23 117.8(2) . . ?
C23 C25 C24 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C42 C41 P1 108.88(16) . . ?
C42 C41 C49 107.6(2) . . ?
C49 C41 P1 104.17(15) . . ?
C50 C41 P1 119.10(17) . . ?
C50 C41 C42 108.1(2) . . ?
C50 C41 C49 108.5(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 C41 110.8(2) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C49 H49A 109.4 . . ?
C41 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C46 C49 C41 111.4(2) . . ?
C46 C49 H49A 109.4 . . ?
C46 C49 H49B 109.4 . . ?
C17 C22 H22 119.4 . . ?
C17 C22 C21 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C40 C38 P1 105.90(16) . . ?
C40 C38 C37 105.7(2) . . ?
C39 C38 P1 118.02(18) . . ?
C39 C38 C40 109.3(2) . . ?
C39 C38 C37 109.5(2) . . ?
C37 C38 P1 107.61(18) . . ?
N2 C8 C9 107.4(2) . . ?
N2 C8 C11 110.9(2) . . ?
N2 C8 C10 110.9(2) . . ?
C9 C8 C11 108.3(2) . . ?
C9 C8 C10 108.6(2) . . ?
C10 C8 C11 110.6(2) . . ?
C49 C46 H46 109.7 . . ?
C49 C46 C44 108.7(2) . . ?
C47 C46 C49 109.7(2) . . ?
C47 C46 H46 109.7 . . ?
C47 C46 C44 109.4(2) . . ?
C44 C46 H46 109.7 . . ?
N1 C12 C13 107.7(2) . . ?
N1 C12 C15 113.0(2) . . ?
N1 C12 C14 109.3(2) . . ?
C13 C12 C15 107.1(2) . . ?
C14 C12 C13 109.4(2) . . ?
C14 C12 C15 110.3(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C42 C43 H43 109.3 . . ?
C45 C43 C42 108.6(2) . . ?
C45 C43 H43 109.3 . . ?
C44 C43 C42 110.2(2) . . ?
C44 C43 H43 109.3 . . ?
C44 C43 C45 110.2(2) . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 C46 109.8(2) . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C43 C45 H45A 109.8 . . ?
C43 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C48 C45 C43 109.3(2) . . ?
C48 C45 H45A 109.8 . . ?
C48 C45 H45B 109.8 . . ?
C38 C40 H40A 109.4 . . ?
C38 C40 H40B 109.4 . . ?
C38 C40 C36 111.3(2) . . ?
H40A C40 H40B 108.0 . . ?
C36 C40 H40A 109.4 . . ?
C36 C40 H40B 109.4 . . ?
C46 C44 H44A 109.9 . . ?
C46 C44 H44B 109.9 . . ?
C43 C44 C46 108.9(2) . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C16 C24 Si1 70.28(15) . . ?
C16 C24 C25 134.3(2) . . ?
C25 C24 Si1 155.4(2) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C41 C50 H50A 109.6 . . ?
C41 C50 H50B 109.6 . . ?
H50A C50 H50B 108.2 . . ?
C48 C50 C41 110.1(2) . . ?
C48 C50 H50A 109.6 . . ?
C48 C50 H50B 109.6 . . ?
C52 C57 H57 118.0 . . ?
C56 C57 H57 118.0 . . ?
C56 C57 C52 124.0(4) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C1 H1 119.9 . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 H1 119.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C47 C48 C45 109.3(2) . . ?
C47 C48 C50 109.9(2) . . ?
C47 C48 H48 109.2 . . ?
C45 C48 C50 110.0(2) . . ?
C45 C48 H48 109.2 . . ?
C50 C48 H48 109.2 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C38 C39 C31 109.9(2) . . ?
H39A C39 H39B 108.2 . . ?
C31 C39 H39A 109.7 . . ?
C31 C39 H39B 109.7 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C34 C37 C38 110.5(3) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C25 C23 H23 119.7 . . ?
C29 C23 C25 120.5(3) . . ?
C29 C23 H23 119.7 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C37 C34 H34 109.3 . . ?
C35 C34 C37 109.8(3) . . ?
C35 C34 H34 109.3 . . ?
C35 C34 C32 110.4(3) . . ?
C32 C34 C37 108.8(3) . . ?
C32 C34 H34 109.3 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C34 C35 C36 108.8(3) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C34 C32 H32A 109.8 . . ?
C34 C32 H32B 109.8 . . ?
C34 C32 C31 109.3(3) . . ?
H32A C32 H32B 108.3 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C29 C23 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C23 C29 H29 119.7 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C39 C31 H31 109.3 . . ?
C32 C31 C39 109.3(3) . . ?
C32 C31 H31 109.3 . . ?
C32 C31 C33 109.4(3) . . ?
C33 C31 C39 110.1(3) . . ?
C33 C31 H31 109.3 . . ?
C57 C52 C53 115.9(4) . . ?
C57 C52 C51 124.6(4) . . ?
C53 C52 C51 119.5(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C40 C36 H36 109.3 . . ?
C35 C36 C40 109.9(3) . . ?
C35 C36 H36 109.3 . . ?
C35 C36 C33 110.0(3) . . ?
C33 C36 C40 108.9(3) . . ?
C33 C36 H36 109.3 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 121.9(4) . . ?
C55 C54 H54 119.0 . . ?
C57 C56 H56 120.2 . . ?
C57 C56 C55 119.7(4) . . ?
C55 C56 H56 120.2 . . ?
C31 C33 H33A 109.9 . . ?
C31 C33 H33B 109.9 . . ?
C36 C33 C31 109.1(3) . . ?
C36 C33 H33A 109.9 . . ?
C36 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C54 C55 H55 120.7 . . ?
C56 C55 C54 118.6(4) . . ?
C56 C55 H55 120.7 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
P1 Si1 N1 C7 -82.53(15) . . . . ?
P1 Si1 N1 C12 117.4(2) . . . . ?
P1 Si1 C16 C17 -92.5(6) . . . . ?
P1 Si1 C16 C24 102.83(14) . . . . ?
P1 Si1 C24 C16 -102.47(14) . . . . ?
P1 Si1 C24 C25 75.9(5) . . . . ?
P1 C41 C42 C43 169.81(18) . . . . ?
P1 C41 C49 C46 -174.51(19) . . . . ?
P1 C41 C50 C48 -176.98(17) . . . . ?
P1 C38 C40 C36 173.9(2) . . . . ?
P1 C38 C39 C31 178.5(2) . . . . ?
P1 C38 C37 C34 -172.7(2) . . . . ?
Si1 P1 C38 C40 51.54(19) . . . . ?
Si1 P1 C38 C39 -71.3(2) . . . . ?
Si1 P1 C38 C37 164.23(15) . . . . ?
Si1 N2 C7 N1 0.27(19) . . . . ?
Si1 N2 C7 C6 -176.7(2) . . . . ?
Si1 N2 C8 C9 -12.7(4) . . . . ?
Si1 N2 C8 C11 -130.8(2) . . . . ?
Si1 N2 C8 C10 105.9(3) . . . . ?
Si1 N1 C7 N2 -0.3(2) . . . . ?
Si1 N1 C7 C6 176.7(2) . . . . ?
Si1 N1 C12 C13 -41.7(3) . . . . ?
Si1 N1 C12 C15 -159.7(2) . . . . ?
Si1 N1 C12 C14 77.0(3) . . . . ?
Si1 C16 C17 C18 -128.3(5) . . . . ?
Si1 C16 C17 C22 50.0(7) . . . . ?
Si1 C16 C24 C25 -179.1(3) . . . . ?
N2 Si1 N1 C7 0.19(14) . . . . ?
N2 Si1 N1 C12 -159.8(3) . . . . ?
N2 Si1 C16 C17 119.3(6) . . . . ?
N2 Si1 C16 C24 -45.4(2) . . . . ?
N2 Si1 C24 C16 153.39(14) . . . . ?
N2 Si1 C24 C25 -28.2(5) . . . . ?
N2 C7 C6 C5 -91.2(3) . . . . ?
N2 C7 C6 C1 89.7(3) . . . . ?
N1 Si1 C16 C17 42.8(6) . . . . ?
N1 Si1 C16 C24 -121.86(15) . . . . ?
N1 Si1 C24 C16 78.87(17) . . . . ?
N1 Si1 C24 C25 -102.7(5) . . . . ?
N1 C7 C6 C5 92.3(3) . . . . ?
N1 C7 C6 C1 -86.8(3) . . . . ?
C7 Si1 N1 C12 -160.0(3) . . . . ?
C7 Si1 C16 C17 71.6(6) . . . . ?
C7 Si1 C16 C24 -93.13(18) . . . . ?
C7 Si1 C24 C16 120.09(15) . . . . ?
C7 Si1 C24 C25 -61.5(5) . . . . ?
C7 N2 C8 C9 178.6(2) . . . . ?
C7 N2 C8 C11 60.5(3) . . . . ?
C7 N2 C8 C10 -62.8(3) . . . . ?
C7 N1 C12 C13 164.1(2) . . . . ?
C7 N1 C12 C15 46.1(4) . . . . ?
C7 N1 C12 C14 -77.2(3) . . . . ?
C7 C6 C5 C4 -179.3(3) . . . . ?
C7 C6 C1 C2 179.6(3) . . . . ?
C16 Si1 N1 C7 141.05(15) . . . . ?
C16 Si1 N1 C12 -19.0(3) . . . . ?
C16 Si1 C24 C25 178.4(5) . . . . ?
C16 C17 C18 C19 -179.8(3) . . . . ?
C16 C17 C22 C21 179.5(3) . . . . ?
C17 C16 C24 Si1 -173.7(3) . . . . ?
C17 C16 C24 C25 7.3(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C17 C22 C21 C20 1.0(5) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C25 C23 C29 C28 -0.3(5) . . . . ?
C18 C17 C22 C21 -2.1(4) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C26 C25 C24 Si1 -135.7(4) . . . . ?
C26 C25 C24 C16 42.2(4) . . . . ?
C26 C25 C23 C29 0.8(5) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C41 P1 C38 C40 169.23(17) . . . . ?
C41 P1 C38 C39 46.4(2) . . . . ?
C41 P1 C38 C37 -78.1(2) . . . . ?
C41 C42 C43 C45 61.0(3) . . . . ?
C41 C42 C43 C44 -59.7(3) . . . . ?
C41 C49 C46 C47 -58.3(3) . . . . ?
C41 C49 C46 C44 61.3(3) . . . . ?
C41 C50 C48 C47 60.5(3) . . . . ?
C41 C50 C48 C45 -59.9(3) . . . . ?
C42 C41 C49 C46 -59.1(3) . . . . ?
C42 C41 C50 C48 58.2(3) . . . . ?
C42 C43 C45 C48 -60.7(3) . . . . ?
C42 C43 C44 C46 60.2(3) . . . . ?
C49 C41 C42 C43 57.5(3) . . . . ?
C49 C41 C50 C48 -58.2(3) . . . . ?
C49 C46 C47 C48 58.8(3) . . . . ?
C49 C46 C44 C43 -60.5(3) . . . . ?
C22 C17 C18 C19 1.8(4) . . . . ?
C38 C40 C36 C35 -61.3(3) . . . . ?
C38 C40 C36 C33 59.2(3) . . . . ?
C38 C39 C31 C32 60.5(3) . . . . ?
C38 C39 C31 C33 -59.8(4) . . . . ?
C38 C37 C34 C35 61.8(4) . . . . ?
C38 C37 C34 C32 -59.1(3) . . . . ?
C8 N2 C7 Si1 172.8(3) . . . . ?
C8 N2 C7 N1 173.1(2) . . . . ?
C8 N2 C7 C6 -3.9(4) . . . . ?
C46 C47 C48 C45 60.6(3) . . . . ?
C46 C47 C48 C50 -60.2(3) . . . . ?
C12 N1 C7 Si1 161.7(3) . . . . ?
C12 N1 C7 N2 161.4(2) . . . . ?
C12 N1 C7 C6 -21.6(4) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C43 C45 C48 C47 -60.0(3) . . . . ?
C43 C45 C48 C50 60.8(3) . . . . ?
C47 C46 C44 C43 59.4(3) . . . . ?
C5 C6 C1 C2 0.5(4) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
C45 C43 C44 C46 -59.6(3) . . . . ?
C40 C38 C39 C31 57.4(3) . . . . ?
C40 C38 C37 C34 -59.9(3) . . . . ?
C40 C36 C33 C31 -59.8(3) . . . . ?
C44 C46 C47 C48 -60.4(3) . . . . ?
C44 C43 C45 C48 60.1(3) . . . . ?
C24 Si1 N1 C7 96.15(18) . . . . ?
C24 Si1 N1 C12 -63.9(3) . . . . ?
C24 Si1 C16 C17 164.7(7) . . . . ?
C24 C16 C17 C18 33.0(4) . . . . ?
C24 C16 C17 C22 -148.7(3) . . . . ?
C24 C25 C26 C27 176.9(3) . . . . ?
C24 C25 C23 C29 -177.4(3) . . . . ?
C27 C28 C29 C23 0.2(6) . . . . ?
C50 C41 C42 C43 -59.5(3) . . . . ?
C50 C41 C49 C46 57.7(3) . . . . ?
C57 C52 C53 C54 -1.1(6) . . . . ?
C57 C56 C55 C54 0.4(6) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C39 C38 C40 C36 -58.0(3) . . . . ?
C39 C38 C37 C34 57.8(3) . . . . ?
C39 C31 C33 C36 60.8(4) . . . . ?
C37 C38 C40 C36 59.8(3) . . . . ?
C37 C38 C39 C31 -58.0(3) . . . . ?
C37 C34 C35 C36 -59.7(4) . . . . ?
C37 C34 C32 C31 61.0(4) . . . . ?
C23 C25 C26 C27 -1.3(4) . . . . ?
C23 C25 C24 Si1 42.5(6) . . . . ?
C23 C25 C24 C16 -139.6(3) . . . . ?
C4 C3 C2 C1 0.4(5) . . . . ?
C34 C35 C36 C40 59.2(4) . . . . ?
C34 C35 C36 C33 -60.7(3) . . . . ?
C34 C32 C31 C39 -61.9(4) . . . . ?
C34 C32 C31 C33 58.8(4) . . . . ?
C35 C34 C32 C31 -59.5(3) . . . . ?
C35 C36 C33 C31 60.7(3) . . . . ?
C32 C34 C35 C36 60.2(3) . . . . ?
C32 C31 C33 C36 -59.4(3) . . . . ?
C52 C57 C56 C55 -1.4(6) . . . . ?
C52 C53 C54 C55 0.2(6) . . . . ?
C53 C54 C55 C56 0.2(6) . . . . ?
C56 C57 C52 C53 1.8(6) . . . . ?
C56 C57 C52 C51 -176.9(4) . . . . ?
C51 C52 C53 C54 177.6(4) . . . . ?

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

data_230625_wcf0625_1
_database_code_depnum_ccdc_archive 'CCDC 2277645'
loop_
_audit_author_name
_audit_author_address
'chenfeng wang' 'Hangzhou Normal University'
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2023-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H63 N2 P Si'
_chemical_formula_sum            'C49 H63 N2 P Si'
_chemical_formula_weight         739.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.6726(8)
_cell_length_b                   13.2923(6)
_cell_length_c                   18.7216(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.063(2)
_cell_angle_gamma                90
_cell_volume                     4149.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      59.050
_cell_measurement_theta_min      3.086
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1706 before and 0.0886 after correction.
The Ratio of minimum to maximum transmission is 0.8266.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69132
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.577
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                12761
_reflns_number_total             18646
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 4022 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.058(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         18646
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+0.3108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C22(H22), C25(H25), C30(H30), C31(H31), C34(H34), C36(H36),
 C38(H38), C028(H028), C70(H70), C71(H71), C72(H72), C75(H75), C76(H76),
 C83(H83), C85(H85)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C26(H26A,H26B), C28(H28A,H28B), C32(H32A,H32B), C33(H33A,H33B),
 C35(H35A,H35B), C37(H37A,H37B), C015(H01A,H01B), C73(H73A,H73B), C74(H74A,
 H74B), C77(H77A,H77B), C78(H78A,H78B), C81(H81A,H81B), C82(H82A,H82B),
 C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9),
 C10(H10), C12(H12), C40(H40), C41(H41), C42(H42), C43(H43), N4(H4A), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64), C66(H66), C67(H67), C68(H68), C69(H69)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C90(H90A,H90B,H90C), C91(H91A,
 H91B,H91C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C),
 C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.32099(7) 0.70278(8) 0.76195(6) 0.0302(2) Uani 1 1 d . . . . .
Si1 Si 0.43951(7) 0.78595(8) 0.77722(7) 0.0303(3) Uani 1 1 d . . . . .
N1 N 0.4359(2) 0.9178(3) 0.7603(2) 0.0359(9) Uani 1 1 d . . . . .
N2 N 0.4745(2) 0.7526(3) 0.8595(2) 0.0373(9) Uani 1 1 d . . . . .
H2 H 0.437363 0.727324 0.887601 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5721(3) 1.0895(4) 0.6835(3) 0.0447(13) Uani 1 1 d . . . . .
H1 H 0.610970 1.058860 0.713663 0.054 Uiso 1 1 calc R U . . .
C2 C 0.5891(4) 1.1818(4) 0.6501(3) 0.0531(15) Uani 1 1 d . . . . .
H2A H 0.639521 1.213441 0.657621 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5327(4) 1.2267(4) 0.6065(3) 0.0542(15) Uani 1 1 d . . . . .
H3 H 0.544441 1.289215 0.584297 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4603(4) 1.1820(4) 0.5951(3) 0.0506(14) Uani 1 1 d . . . . .
H4 H 0.421509 1.213373 0.565282 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4436(3) 1.0899(4) 0.6273(3) 0.0420(12) Uani 1 1 d . . . . .
H5 H 0.393550 1.058337 0.618253 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4983(3) 1.0431(3) 0.6724(3) 0.0364(11) Uani 1 1 d . . . . .
C7 C 0.7089(3) 0.8530(4) 0.5559(3) 0.0427(12) Uani 1 1 d . . . . .
H7 H 0.762197 0.828831 0.560875 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6862(3) 0.9024(4) 0.4944(3) 0.0454(12) Uani 1 1 d . . . . .
H8 H 0.724087 0.914255 0.457465 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6079(3) 0.9344(4) 0.4868(3) 0.0458(12) Uani 1 1 d . . . . .
H9 H 0.591527 0.966757 0.443893 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5530(3) 0.9199(3) 0.5412(3) 0.0385(11) Uani 1 1 d . . . . .
H10 H 0.499270 0.942195 0.535188 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5755(3) 0.8727(3) 0.6047(3) 0.0315(10) Uani 1 1 d . . . . .
C12 C 0.6542(3) 0.8386(3) 0.6105(3) 0.0374(11) Uani 1 1 d . . . . .
H12 H 0.670685 0.804764 0.652767 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5183(3) 0.8582(3) 0.6653(2) 0.0316(10) Uani 1 1 d . . . . .
C14 C 0.4836(3) 0.9394(3) 0.6999(3) 0.0341(10) Uani 1 1 d . . . . .
C15 C 0.4636(4) 1.0602(5) 0.8440(4) 0.0701(19) Uani 1 1 d . . . . .
H15A H 0.499627 1.016585 0.871420 0.105 Uiso 1 1 calc R U . . .
H15B H 0.438525 1.109192 0.876134 0.105 Uiso 1 1 calc R U . . .
H15C H 0.494312 1.095888 0.807273 0.105 Uiso 1 1 calc R U . . .
C16 C 0.3986(3) 0.9964(3) 0.8084(3) 0.0438(12) Uani 1 1 d . . . . .
C17 C 0.3388(4) 1.0648(4) 0.7695(3) 0.0627(17) Uani 1 1 d . . . . .
H17A H 0.367989 1.110035 0.737357 0.094 Uiso 1 1 calc R U . . .
H17B H 0.308890 1.104599 0.804544 0.094 Uiso 1 1 calc R U . . .
H17C H 0.301442 1.023496 0.741711 0.094 Uiso 1 1 calc R U . . .
C18 C 0.2915(4) 0.8306(5) 0.5257(3) 0.0645(18) Uani 1 1 d . . . . .
H18A H 0.267426 0.853109 0.480003 0.077 Uiso 1 1 calc R U . . .
H18B H 0.349470 0.846344 0.524578 0.077 Uiso 1 1 calc R U . . .
C19 C 0.2903(3) 0.8506(4) 0.6578(3) 0.0479(13) Uani 1 1 d . . . . .
H19A H 0.265186 0.886687 0.698235 0.057 Uiso 1 1 calc R U . . .
H19B H 0.348082 0.867809 0.657306 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2518(4) 0.8857(4) 0.5878(3) 0.0588(16) Uani 1 1 d . . . . .
H20 H 0.260060 0.959821 0.582220 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1625(4) 0.8630(5) 0.5890(4) 0.0624(17) Uani 1 1 d . . . . .
H21A H 0.137347 0.885512 0.543823 0.075 Uiso 1 1 calc R U . . .
H21B H 0.136628 0.899120 0.629032 0.075 Uiso 1 1 calc R U . . .
C22 C 0.1514(3) 0.7496(5) 0.5980(3) 0.0524(14) Uani 1 1 d . . . . .
H22 H 0.092742 0.733702 0.598897 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1898(3) 0.7149(4) 0.6686(3) 0.0463(12) Uani 1 1 d . . . . .
H23A H 0.180805 0.641835 0.674870 0.056 Uiso 1 1 calc R U . . .
H23B H 0.164079 0.750354 0.709006 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1902(3) 0.6949(5) 0.5359(3) 0.0572(15) Uani 1 1 d . . . . .
H24A H 0.165070 0.716667 0.490541 0.069 Uiso 1 1 calc R U . . .
H24B H 0.181933 0.621550 0.541092 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2796(3) 0.7181(5) 0.5343(3) 0.0541(14) Uani 1 1 d . . . . .
H25 H 0.304851 0.682311 0.493110 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3193(3) 0.6828(4) 0.6044(3) 0.0411(12) Uani 1 1 d . . . . .
H26A H 0.377435 0.697698 0.602970 0.049 Uiso 1 1 calc R U . . .
H26B H 0.312560 0.609179 0.609556 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2809(3) 0.7367(3) 0.6691(3) 0.0320(10) Uani 1 1 d . . . . .
C28 C 0.2741(3) 0.5061(4) 0.7448(3) 0.0412(11) Uani 1 1 d . . . . .
H28A H 0.229441 0.533939 0.773443 0.049 Uiso 1 1 calc R U . . .
H28B H 0.261439 0.517181 0.693759 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3528(3) 0.5632(3) 0.7639(2) 0.0319(10) Uani 1 1 d . . . . .
C30 C 0.4205(3) 0.5200(3) 0.7152(3) 0.0329(10) Uani 1 1 d . . . . .
H30 H 0.401825 0.527093 0.664733 0.040 Uiso 1 1 calc R U . . .
C31 C 0.4267(3) 0.4050(3) 0.7309(3) 0.0406(12) Uani 1 1 d . . . . .
H31 H 0.470453 0.375829 0.700940 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3479(3) 0.3518(3) 0.7127(3) 0.0464(13) Uani 1 1 d . . . . .
H32A H 0.334787 0.362467 0.661656 0.056 Uiso 1 1 calc R U . . .
H32B H 0.353611 0.278566 0.720904 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3709(3) 0.5400(3) 0.8432(3) 0.0382(11) Uani 1 1 d . . . . .
H33A H 0.421405 0.573844 0.857279 0.046 Uiso 1 1 calc R U . . .
H33B H 0.327213 0.567257 0.873298 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2807(3) 0.3929(4) 0.7589(3) 0.0475(13) Uani 1 1 d . . . . .
H34 H 0.229015 0.359203 0.746034 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3001(3) 0.3735(4) 0.8381(3) 0.0530(15) Uani 1 1 d . . . . .
H35A H 0.256271 0.399724 0.868514 0.064 Uiso 1 1 calc R U . . .
H35B H 0.305251 0.300357 0.846789 0.064 Uiso 1 1 calc R U . . .
C36 C 0.3788(3) 0.4267(4) 0.8564(3) 0.0479(13) Uani 1 1 d . . . . .
H36 H 0.392102 0.414597 0.907740 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4462(3) 0.3861(4) 0.8097(3) 0.0494(14) Uani 1 1 d . . . . .
H37A H 0.452696 0.312993 0.818138 0.059 Uiso 1 1 calc R U . . .
H37B H 0.497222 0.419791 0.822379 0.059 Uiso 1 1 calc R U . . .
C38 C 0.5054(3) 0.5739(3) 0.7204(3) 0.0328(10) Uani 1 1 d . . . . .
H38 H 0.513443 0.595687 0.771030 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5164(3) 0.6663(3) 0.6725(2) 0.0302(9) Uani 1 1 d . . . . .
C40 C 0.5423(3) 0.6460(3) 0.5991(3) 0.0347(10) Uani 1 1 d . . . . .
H40 H 0.530961 0.694190 0.563022 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5813(3) 0.5618(3) 0.5815(3) 0.0374(11) Uani 1 1 d . . . . .
H41 H 0.594194 0.548113 0.533023 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6035(3) 0.4918(3) 0.6375(3) 0.0392(11) Uani 1 1 d . . . . .
H42 H 0.641649 0.440433 0.627773 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5714(3) 0.4984(4) 0.7021(3) 0.0394(11) Uani 1 1 d . . . . .
H43 H 0.590156 0.454411 0.738499 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5031(3) 0.7603(3) 0.6985(2) 0.0302(10) Uani 1 1 d . . . . .
C45 C 0.5842(5) 0.6504(6) 0.9103(4) 0.088(2) Uani 1 1 d . . . . .
H45A H 0.637481 0.653331 0.932361 0.132 Uiso 1 1 calc R U . . .
H45B H 0.586951 0.611096 0.866110 0.132 Uiso 1 1 calc R U . . .
H45C H 0.546507 0.618296 0.943423 0.132 Uiso 1 1 calc R U . . .
C46 C 0.5553(3) 0.7577(5) 0.8933(3) 0.0521(14) Uani 1 1 d . . . . .
C47 C 0.6138(4) 0.8090(6) 0.8434(3) 0.0721(19) Uani 1 1 d . . . . .
H47A H 0.593473 0.875798 0.830756 0.108 Uiso 1 1 calc R U . . .
H47B H 0.620019 0.768538 0.799985 0.108 Uiso 1 1 calc R U . . .
H47C H 0.665959 0.815745 0.867184 0.108 Uiso 1 1 calc R U . . .
C48 C 0.5496(4) 0.8165(7) 0.9626(3) 0.084(2) Uani 1 1 d . . . . .
H48A H 0.601660 0.815285 0.986930 0.126 Uiso 1 1 calc R U . . .
H48B H 0.508878 0.785856 0.993403 0.126 Uiso 1 1 calc R U . . .
H48C H 0.534610 0.886248 0.952182 0.126 Uiso 1 1 calc R U . . .
C49 C 0.3512(4) 0.9425(4) 0.8664(3) 0.0576(16) Uani 1 1 d . . . . .
H49A H 0.311020 0.898676 0.844241 0.086 Uiso 1 1 calc R U . . .
H49B H 0.324353 0.992239 0.896725 0.086 Uiso 1 1 calc R U . . .
H49C H 0.387794 0.901906 0.895571 0.086 Uiso 1 1 calc R U . . .
P2 P -0.17893(7) 1.29827(8) 0.73810(6) 0.0307(2) Uani 1 1 d . . . . .
Si2 Si -0.06046(7) 1.21501(9) 0.72285(7) 0.0306(3) Uani 1 1 d . . . . .
N3 N -0.0642(2) 1.0831(3) 0.7396(2) 0.0372(9) Uani 1 1 d . . . . .
N4 N -0.0255(2) 1.2487(3) 0.6401(2) 0.0376(9) Uani 1 1 d . . . . .
H4A H -0.062537 1.273457 0.611626 0.045 Uiso 1 1 calc R U . . .
C015 C -0.2261(3) 1.4950(4) 0.7555(3) 0.0400(11) Uani 1 1 d . . . . .
H01A H -0.270740 1.467373 0.726686 0.048 Uiso 1 1 calc R U . . .
H01B H -0.238943 1.484015 0.806538 0.048 Uiso 1 1 calc R U . . .
C028 C -0.2205(3) 1.2829(5) 0.9663(3) 0.0543(14) Uani 1 1 d . . . . .
H028 H -0.195240 1.318548 1.007627 0.065 Uiso 1 1 calc R U . . .
C50 C -0.0160(3) 1.0621(3) 0.8003(3) 0.0340(10) Uani 1 1 d . . . . .
C51 C 0.0182(3) 1.1424(3) 0.8344(2) 0.0307(10) Uani 1 1 d . . . . .
C52 C 0.0031(3) 1.2405(3) 0.8014(2) 0.0305(10) Uani 1 1 d . . . . .
C53 C -0.0014(3) 0.9583(3) 0.8280(3) 0.0354(11) Uani 1 1 d . . . . .
C54 C -0.0563(3) 0.9112(3) 0.8728(3) 0.0430(12) Uani 1 1 d . . . . .
H54 H -0.106368 0.942811 0.881691 0.052 Uiso 1 1 calc R U . . .
C55 C -0.0400(4) 0.8192(4) 0.9048(3) 0.0504(14) Uani 1 1 d . . . . .
H55 H -0.078932 0.787496 0.934126 0.060 Uiso 1 1 calc R U . . .
C56 C 0.0335(4) 0.7747(4) 0.8934(3) 0.0536(15) Uani 1 1 d . . . . .
H56 H 0.045626 0.712448 0.915917 0.064 Uiso 1 1 calc R U . . .
C57 C 0.0897(4) 0.8195(4) 0.8496(3) 0.0533(15) Uani 1 1 d . . . . .
H57 H 0.140193 0.788187 0.841872 0.064 Uiso 1 1 calc R U . . .
C58 C 0.0718(3) 0.9114(4) 0.8168(3) 0.0428(12) Uani 1 1 d . . . . .
H58 H 0.110361 0.942110 0.786495 0.051 Uiso 1 1 calc R U . . .
C59 C 0.0758(3) 1.1286(3) 0.8950(2) 0.0304(10) Uani 1 1 d . . . . .
C60 C 0.0531(3) 1.0815(3) 0.9587(3) 0.0363(10) Uani 1 1 d . . . . .
H60 H -0.000709 1.059725 0.964799 0.044 Uiso 1 1 calc R U . . .
C61 C 0.1086(3) 1.0663(4) 1.0130(3) 0.0447(12) Uani 1 1 d . . . . .
H61 H 0.092837 1.033022 1.055629 0.054 Uiso 1 1 calc R U . . .
C62 C 0.1858(3) 1.0989(4) 1.0053(3) 0.0441(12) Uani 1 1 d . . . . .
H62 H 0.223742 1.087550 1.042326 0.053 Uiso 1 1 calc R U . . .
C63 C 0.2088(3) 1.1480(4) 0.9442(3) 0.0411(12) Uani 1 1 d . . . . .
H63 H 0.262208 1.171953 0.939452 0.049 Uiso 1 1 calc R U . . .
C64 C 0.1540(3) 1.1627(3) 0.8895(3) 0.0372(11) Uani 1 1 d . . . . .
H64 H 0.170416 1.196754 0.847435 0.045 Uiso 1 1 calc R U . . .
C65 C 0.0160(3) 1.3351(3) 0.8279(2) 0.0302(9) Uani 1 1 d . . . . .
C66 C 0.0416(3) 1.3552(3) 0.9009(3) 0.0325(10) Uani 1 1 d . . . . .
H66 H 0.029690 1.307423 0.937112 0.039 Uiso 1 1 calc R U . . .
C67 C 0.0816(3) 1.4395(3) 0.9183(3) 0.0373(11) Uani 1 1 d . . . . .
H67 H 0.095189 1.452809 0.966640 0.045 Uiso 1 1 calc R U . . .
C68 C 0.1036(3) 1.5095(3) 0.8629(3) 0.0392(11) Uani 1 1 d . . . . .
H68 H 0.141364 1.561187 0.872725 0.047 Uiso 1 1 calc R U . . .
C69 C 0.0712(3) 1.5024(3) 0.7978(3) 0.0396(11) Uani 1 1 d . . . . .
H69 H 0.090366 1.545787 0.761266 0.048 Uiso 1 1 calc R U . . .
C70 C 0.0051(3) 1.4279(3) 0.7798(3) 0.0327(10) Uani 1 1 d . . . . .
H70 H 0.013098 1.405900 0.729240 0.039 Uiso 1 1 calc R U . . .
C71 C -0.0794(3) 1.4808(3) 0.7847(3) 0.0325(10) Uani 1 1 d . . . . .
H71 H -0.097883 1.473670 0.835202 0.039 Uiso 1 1 calc R U . . .
C72 C -0.0731(3) 1.5959(3) 0.7693(3) 0.0410(12) Uani 1 1 d . . . . .
H72 H -0.029192 1.624859 0.799292 0.049 Uiso 1 1 calc R U . . .
C73 C -0.0537(3) 1.6148(4) 0.6904(3) 0.0502(14) Uani 1 1 d . . . . .
H73A H -0.047390 1.687914 0.681916 0.060 Uiso 1 1 calc R U . . .
H73B H -0.002551 1.581313 0.677851 0.060 Uiso 1 1 calc R U . . .
C74 C -0.1524(3) 1.6495(3) 0.7879(3) 0.0472(13) Uani 1 1 d . . . . .
H74A H -0.165487 1.638530 0.838891 0.057 Uiso 1 1 calc R U . . .
H74B H -0.146923 1.722752 0.779770 0.057 Uiso 1 1 calc R U . . .
C75 C -0.2189(3) 1.6078(4) 0.7414(3) 0.0468(13) Uani 1 1 d . . . . .
H75 H -0.270598 1.641577 0.753929 0.056 Uiso 1 1 calc R U . . .
C76 C -0.1212(3) 1.5737(4) 0.6436(3) 0.0487(13) Uani 1 1 d . . . . .
H76 H -0.108107 1.585633 0.592155 0.058 Uiso 1 1 calc R U . . .
C77 C -0.1996(4) 1.6272(4) 0.6621(3) 0.0561(15) Uani 1 1 d . . . . .
H77A H -0.243660 1.601278 0.631719 0.067 Uiso 1 1 calc R U . . .
H77B H -0.194225 1.700311 0.653447 0.067 Uiso 1 1 calc R U . . .
C78 C -0.1290(3) 1.4605(3) 0.6570(3) 0.0384(11) Uani 1 1 d . . . . .
H78A H -0.078405 1.426675 0.643145 0.046 Uiso 1 1 calc R U . . .
H78B H -0.172609 1.432969 0.626928 0.046 Uiso 1 1 calc R U . . .
C79 C -0.1471(3) 1.4377(3) 0.7367(3) 0.0335(10) Uani 1 1 d . . . . .
C80 C -0.2191(3) 1.2645(3) 0.8315(3) 0.0340(10) Uani 1 1 d . . . . .
C81 C -0.1812(3) 1.3184(4) 0.8960(3) 0.0418(12) Uani 1 1 d . . . . .
H81A H -0.188305 1.392013 0.890817 0.050 Uiso 1 1 calc R U . . .
H81B H -0.122968 1.304057 0.897484 0.050 Uiso 1 1 calc R U . . .
C82 C -0.3104(3) 1.2863(4) 0.8313(3) 0.0452(12) Uani 1 1 d . . . . .
H82A H -0.319442 1.359377 0.825089 0.054 Uiso 1 1 calc R U . . .
H82B H -0.335837 1.250919 0.790653 0.054 Uiso 1 1 calc R U . . .
C83 C -0.3492(3) 1.2510(4) 0.9020(3) 0.0532(14) Uani 1 1 d . . . . .
H83 H -0.407905 1.266535 0.901025 0.064 Uiso 1 1 calc R U . . .
C84 C -0.3372(4) 1.1370(5) 0.9109(4) 0.0594(16) Uani 1 1 d . . . . .
H84A H -0.362539 1.113915 0.955786 0.071 Uiso 1 1 calc R U . . .
H84B H -0.362591 1.100762 0.870545 0.071 Uiso 1 1 calc R U . . .
C85 C -0.2479(4) 1.1151(4) 0.9126(3) 0.0586(16) Uani 1 1 d . . . . .
H85 H -0.239220 1.041042 0.918279 0.070 Uiso 1 1 calc R U . . .
C86 C -0.2087(4) 1.1701(5) 0.9743(3) 0.0620(17) Uani 1 1 d . . . . .
H86A H -0.150688 1.154511 0.975518 0.074 Uiso 1 1 calc R U . . .
H86B H -0.232652 1.147310 1.019929 0.074 Uiso 1 1 calc R U . . .
C87 C -0.3101(3) 1.3065(5) 0.9641(3) 0.0558(15) Uani 1 1 d . . . . .
H87A H -0.335367 1.285466 1.009533 0.067 Uiso 1 1 calc R U . . .
H87B H -0.318101 1.379815 0.958423 0.067 Uiso 1 1 calc R U . . .
C88 C -0.2096(3) 1.1506(4) 0.8421(3) 0.0471(13) Uani 1 1 d . . . . .
H88A H -0.151878 1.133276 0.842240 0.057 Uiso 1 1 calc R U . . .
H88B H -0.235187 1.114880 0.801661 0.057 Uiso 1 1 calc R U . . .
C89 C -0.1009(3) 1.0050(4) 0.6916(3) 0.0451(13) Uani 1 1 d . . . . .
C90 C -0.1481(4) 1.0588(4) 0.6330(3) 0.0569(16) Uani 1 1 d . . . . .
H90A H -0.176102 1.008961 0.603517 0.085 Uiso 1 1 calc R U . . .
H90B H -0.111083 1.097524 0.603014 0.085 Uiso 1 1 calc R U . . .
H90C H -0.187253 1.104324 0.654730 0.085 Uiso 1 1 calc R U . . .
C91 C -0.1610(4) 0.9362(4) 0.7305(3) 0.0616(17) Uani 1 1 d . . . . .
H91A H -0.199972 0.977588 0.756389 0.092 Uiso 1 1 calc R U . . .
H91B H -0.132171 0.893084 0.764291 0.092 Uiso 1 1 calc R U . . .
H91C H -0.189146 0.894276 0.695447 0.092 Uiso 1 1 calc R U . . .
C92 C -0.0358(4) 0.9405(5) 0.6566(4) 0.0673(19) Uani 1 1 d . . . . .
H92A H -0.060495 0.894574 0.622080 0.101 Uiso 1 1 calc R U . . .
H92B H -0.007804 0.901407 0.693416 0.101 Uiso 1 1 calc R U . . .
H92C H 0.002665 0.984154 0.632039 0.101 Uiso 1 1 calc R U . . .
C93 C 0.0561(3) 1.2440(4) 0.6073(3) 0.0496(13) Uani 1 1 d . . . . .
C94 C 0.0500(4) 1.1851(7) 0.5375(3) 0.084(2) Uani 1 1 d . . . . .
H94A H 0.101805 1.186936 0.512838 0.126 Uiso 1 1 calc R U . . .
H94B H 0.008787 1.215526 0.507009 0.126 Uiso 1 1 calc R U . . .
H94C H 0.035536 1.115184 0.547828 0.126 Uiso 1 1 calc R U . . .
C95 C 0.0846(5) 1.3504(6) 0.5900(4) 0.085(2) Uani 1 1 d . . . . .
H95A H 0.134966 1.347078 0.563198 0.128 Uiso 1 1 calc R U . . .
H95B H 0.093136 1.387770 0.634463 0.128 Uiso 1 1 calc R U . . .
H95C H 0.043837 1.384784 0.561101 0.128 Uiso 1 1 calc R U . . .
C96 C 0.1141(4) 1.1916(6) 0.6571(3) 0.0730(19) Uani 1 1 d . . . . .
H96A H 0.092216 1.125902 0.670784 0.109 Uiso 1 1 calc R U . . .
H96B H 0.121968 1.232726 0.700011 0.109 Uiso 1 1 calc R U . . .
H96C H 0.165597 1.182171 0.632904 0.109 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 2.2820(16) . ?
P1 C27 1.916(5) . ?
P1 C29 1.930(5) . ?
Si1 N1 1.783(4) . ?
Si1 N2 1.705(4) . ?
Si1 C44 1.848(5) . ?
N1 C14 1.413(6) . ?
N1 C16 1.514(6) . ?
N2 H2 0.8800 . ?
N2 C46 1.489(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.406(7) . ?
C1 C6 1.393(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.380(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.361(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C6 C14 1.492(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(7) . ?
C7 C12 1.383(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(7) . ?
C11 C12 1.392(7) . ?
C11 C13 1.495(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(6) . ?
C13 C44 1.464(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.528(8) . ?
C16 C17 1.533(8) . ?
C16 C49 1.522(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C20 1.527(9) . ?
C18 C25 1.517(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.531(7) . ?
C19 C27 1.536(6) . ?
C20 H20 1.0000 . ?
C20 C21 1.519(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.538(7) . ?
C22 C24 1.517(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C27 1.545(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(8) . ?
C25 H25 1.0000 . ?
C25 C26 1.542(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.546(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.556(6) . ?
C28 C34 1.531(7) . ?
C29 C30 1.561(6) . ?
C29 C33 1.546(6) . ?
C30 H30 1.0000 . ?
C30 C31 1.559(6) . ?
C30 C38 1.589(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.531(7) . ?
C31 C37 1.532(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C34 1.518(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C36 1.533(7) . ?
C34 H34 1.0000 . ?
C34 C35 1.538(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.529(8) . ?
C36 H36 1.0000 . ?
C36 C37 1.522(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38 1.0000 . ?
C38 C39 1.531(6) . ?
C38 C43 1.529(6) . ?
C39 C40 1.466(6) . ?
C39 C44 1.360(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.336(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.451(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.327(7) . ?
C43 H43 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.540(9) . ?
C46 C47 1.514(9) . ?
C46 C48 1.517(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
P2 Si2 2.2823(16) . ?
P2 C79 1.928(4) . ?
P2 C80 1.927(5) . ?
Si2 N3 1.782(4) . ?
Si2 N4 1.715(4) . ?
Si2 C52 1.843(5) . ?
N3 C50 1.420(6) . ?
N3 C89 1.502(6) . ?
N4 H4A 0.8800 . ?
N4 C93 1.494(6) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C015 C75 1.527(7) . ?
C015 C79 1.562(6) . ?
C028 H028 1.0000 . ?
C028 C81 1.545(7) . ?
C028 C86 1.520(9) . ?
C028 C87 1.526(8) . ?
C50 C51 1.368(6) . ?
C50 C53 1.493(6) . ?
C51 C52 1.465(6) . ?
C51 C59 1.496(6) . ?
C52 C65 1.369(6) . ?
C53 C54 1.392(7) . ?
C53 C58 1.386(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.400(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.399(6) . ?
C59 C64 1.384(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.367(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.371(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.454(6) . ?
C65 C70 1.538(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.344(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.442(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.334(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.519(6) . ?
C70 H70 1.0000 . ?
C70 C71 1.578(6) . ?
C71 H71 1.0000 . ?
C71 C72 1.561(6) . ?
C71 C79 1.551(7) . ?
C72 H72 1.0000 . ?
C72 C73 1.533(8) . ?
C72 C74 1.542(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C76 1.528(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.513(8) . ?
C75 H75 1.0000 . ?
C75 C77 1.540(8) . ?
C76 H76 1.0000 . ?
C76 C77 1.528(8) . ?
C76 C78 1.531(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.552(7) . ?
C80 C81 1.539(7) . ?
C80 C82 1.548(6) . ?
C80 C88 1.535(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.547(7) . ?
C83 H83 1.0000 . ?
C83 C84 1.538(8) . ?
C83 C87 1.523(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.518(8) . ?
C85 H85 1.0000 . ?
C85 C86 1.515(9) . ?
C85 C88 1.541(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.528(7) . ?
C89 C91 1.540(8) . ?
C89 C92 1.531(8) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.526(8) . ?
C93 C95 1.528(9) . ?
C93 C96 1.513(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
C27 P1 Si1 107.51(14) . . ?
C27 P1 C29 109.8(2) . . ?
C29 P1 Si1 103.04(15) . . ?
N1 Si1 P1 115.14(14) . . ?
N1 Si1 C44 93.36(19) . . ?
N2 Si1 P1 106.42(15) . . ?
N2 Si1 N1 115.3(2) . . ?
N2 Si1 C44 118.5(2) . . ?
C44 Si1 P1 107.96(15) . . ?
C14 N1 Si1 108.8(3) . . ?
C14 N1 C16 124.6(4) . . ?
C16 N1 Si1 125.9(3) . . ?
Si1 N2 H2 113.6 . . ?
C46 N2 Si1 132.9(4) . . ?
C46 N2 H2 113.6 . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C6 C1 C2 119.9(5) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C14 120.2(5) . . ?
C5 C6 C1 118.2(4) . . ?
C5 C6 C14 121.0(4) . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C12 120.2(5) . . ?
C12 C7 H7 119.9 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C13 122.2(4) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C13 120.1(4) . . ?
C7 C12 C11 121.2(5) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C11 121.4(4) . . ?
C14 C13 C44 114.9(4) . . ?
C44 C13 C11 123.2(4) . . ?
N1 C14 C6 123.8(4) . . ?
C13 C14 N1 116.9(4) . . ?
C13 C14 C6 119.3(4) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N1 C16 C15 110.6(4) . . ?
N1 C16 C17 113.1(4) . . ?
N1 C16 C49 108.3(4) . . ?
C15 C16 C17 109.8(5) . . ?
C49 C16 C15 108.6(5) . . ?
C49 C16 C17 106.3(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 108.2 . . ?
C20 C18 H18A 109.8 . . ?
C20 C18 H18B 109.8 . . ?
C25 C18 H18A 109.8 . . ?
C25 C18 H18B 109.8 . . ?
C25 C18 C20 109.6(5) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C20 C19 C27 112.1(5) . . ?
C27 C19 H19A 109.2 . . ?
C27 C19 H19B 109.2 . . ?
C18 C20 C19 108.9(5) . . ?
C18 C20 H20 109.4 . . ?
C19 C20 H20 109.4 . . ?
C21 C20 C18 109.9(5) . . ?
C21 C20 C19 109.7(5) . . ?
C21 C20 H20 109.4 . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
C20 C21 C22 108.5(5) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C21 C22 H22 109.2 . . ?
C21 C22 C23 109.9(5) . . ?
C23 C22 H22 109.2 . . ?
C24 C22 C21 109.6(5) . . ?
C24 C22 H22 109.2 . . ?
C24 C22 C23 109.7(5) . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C27 111.0(4) . . ?
H23A C23 H23B 108.0 . . ?
C27 C23 H23A 109.4 . . ?
C27 C23 H23B 109.4 . . ?
C22 C24 H24A 109.7 . . ?
C22 C24 H24B 109.7 . . ?
C22 C24 C25 109.7(5) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C18 C25 C24 109.2(5) . . ?
C18 C25 H25 109.4 . . ?
C18 C25 C26 109.6(5) . . ?
C24 C25 H25 109.4 . . ?
C24 C25 C26 109.9(5) . . ?
C26 C25 H25 109.4 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.3(4) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C19 C27 P1 108.7(3) . . ?
C19 C27 C23 106.5(4) . . ?
C19 C27 C26 107.8(4) . . ?
C23 C27 P1 107.6(3) . . ?
C23 C27 C26 108.4(4) . . ?
C26 C27 P1 117.2(3) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C34 C28 H28A 109.1 . . ?
C34 C28 H28B 109.1 . . ?
C34 C28 C29 112.3(4) . . ?
C28 C29 P1 103.5(3) . . ?
C28 C29 C30 107.3(4) . . ?
C30 C29 P1 122.8(3) . . ?
C33 C29 P1 105.2(3) . . ?
C33 C29 C28 106.7(4) . . ?
C33 C29 C30 110.2(4) . . ?
C29 C30 H30 106.9 . . ?
C29 C30 C38 116.3(4) . . ?
C31 C30 C29 107.3(4) . . ?
C31 C30 H30 106.9 . . ?
C31 C30 C38 111.9(4) . . ?
C38 C30 H30 106.9 . . ?
C30 C31 H31 108.8 . . ?
C32 C31 C30 110.8(4) . . ?
C32 C31 H31 108.8 . . ?
C32 C31 C37 108.7(4) . . ?
C37 C31 C30 110.9(4) . . ?
C37 C31 H31 108.8 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C32 C31 109.9(4) . . ?
C34 C32 H32A 109.7 . . ?
C34 C32 H32B 109.7 . . ?
C29 C33 H33A 109.3 . . ?
C29 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C36 C33 C29 111.5(4) . . ?
C36 C33 H33A 109.3 . . ?
C36 C33 H33B 109.3 . . ?
C28 C34 H34 109.7 . . ?
C28 C34 C35 110.2(4) . . ?
C32 C34 C28 107.9(4) . . ?
C32 C34 H34 109.7 . . ?
C32 C34 C35 109.5(5) . . ?
C35 C34 H34 109.7 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 C34 108.5(4) . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C33 C36 H36 109.3 . . ?
C35 C36 C33 110.2(4) . . ?
C35 C36 H36 109.3 . . ?
C37 C36 C33 108.6(4) . . ?
C37 C36 C35 110.0(5) . . ?
C37 C36 H36 109.3 . . ?
C31 C37 H37A 109.7 . . ?
C31 C37 H37B 109.7 . . ?
C36 C37 C31 109.7(4) . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C30 C38 H38 107.9 . . ?
C39 C38 C30 115.7(4) . . ?
C39 C38 H38 107.9 . . ?
C43 C38 C30 109.3(4) . . ?
C43 C38 H38 107.9 . . ?
C43 C38 C39 108.0(4) . . ?
C40 C39 C38 115.9(4) . . ?
C44 C39 C38 120.6(4) . . ?
C44 C39 C40 123.5(4) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(4) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.9(5) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.6(5) . . ?
C42 C43 H43 118.7 . . ?
C13 C44 Si1 106.0(3) . . ?
C39 C44 Si1 123.2(3) . . ?
C39 C44 C13 129.6(4) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
N2 C46 C45 109.2(5) . . ?
N2 C46 C47 110.0(5) . . ?
N2 C46 C48 109.3(5) . . ?
C47 C46 C45 110.1(6) . . ?
C47 C46 C48 109.7(6) . . ?
C48 C46 C45 108.6(6) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C16 C49 H49A 109.5 . . ?
C16 C49 H49B 109.5 . . ?
C16 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C79 P2 Si2 103.08(15) . . ?
C80 P2 Si2 107.61(15) . . ?
C80 P2 C79 109.4(2) . . ?
N3 Si2 P2 115.10(15) . . ?
N3 Si2 C52 93.51(19) . . ?
N4 Si2 P2 106.36(15) . . ?
N4 Si2 N3 115.3(2) . . ?
N4 Si2 C52 118.5(2) . . ?
C52 Si2 P2 107.92(14) . . ?
C50 N3 Si2 108.3(3) . . ?
C50 N3 C89 124.9(4) . . ?
C89 N3 Si2 126.1(3) . . ?
Si2 N4 H4A 113.9 . . ?
C93 N4 Si2 132.2(4) . . ?
C93 N4 H4A 113.9 . . ?
H01A C015 H01B 107.9 . . ?
C75 C015 H01A 109.2 . . ?
C75 C015 H01B 109.2 . . ?
C75 C015 C79 111.9(4) . . ?
C79 C015 H01A 109.2 . . ?
C79 C015 H01B 109.2 . . ?
C81 C028 H028 109.6 . . ?
C86 C028 H028 109.6 . . ?
C86 C028 C81 109.3(5) . . ?
C86 C028 C87 109.4(5) . . ?
C87 C028 H028 109.6 . . ?
C87 C028 C81 109.3(5) . . ?
N3 C50 C53 123.5(4) . . ?
C51 C50 N3 117.1(4) . . ?
C51 C50 C53 119.4(4) . . ?
C50 C51 C52 115.2(4) . . ?
C50 C51 C59 121.7(4) . . ?
C52 C51 C59 122.6(4) . . ?
C51 C52 Si2 105.8(3) . . ?
C65 C52 Si2 123.3(3) . . ?
C65 C52 C51 129.6(4) . . ?
C54 C53 C50 121.2(4) . . ?
C58 C53 C50 120.4(5) . . ?
C58 C53 C54 117.9(4) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.9(5) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.1(5) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(5) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.5(5) . . ?
C58 C57 H57 120.3 . . ?
C53 C58 C57 120.9(5) . . ?
C53 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C60 C59 C51 121.8(4) . . ?
C64 C59 C51 120.5(4) . . ?
C64 C59 C60 117.7(4) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(4) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(5) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(5) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.9(5) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 C63 121.3(4) . . ?
C59 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C52 C65 C66 123.7(4) . . ?
C52 C65 C70 120.4(4) . . ?
C66 C65 C70 115.9(4) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.7(4) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(5) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 118.6 . . ?
C68 C69 C70 122.7(4) . . ?
C70 C69 H69 118.6 . . ?
C65 C70 H70 107.7 . . ?
C65 C70 C71 115.3(4) . . ?
C69 C70 C65 107.9(4) . . ?
C69 C70 H70 107.7 . . ?
C69 C70 C71 110.2(4) . . ?
C71 C70 H70 107.7 . . ?
C70 C71 H71 106.8 . . ?
C72 C71 C70 111.5(4) . . ?
C72 C71 H71 106.8 . . ?
C79 C71 C70 116.9(4) . . ?
C79 C71 H71 106.8 . . ?
C79 C71 C72 107.7(4) . . ?
C71 C72 H72 108.8 . . ?
C73 C72 C71 110.7(4) . . ?
C73 C72 H72 108.8 . . ?
C73 C72 C74 108.9(4) . . ?
C74 C72 C71 110.7(4) . . ?
C74 C72 H72 108.8 . . ?
C72 C73 H73A 109.7 . . ?
C72 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C76 C73 C72 109.7(4) . . ?
C76 C73 H73A 109.7 . . ?
C76 C73 H73B 109.7 . . ?
C72 C74 H74A 109.8 . . ?
C72 C74 H74B 109.8 . . ?
H74A C74 H74B 108.3 . . ?
C75 C74 C72 109.2(4) . . ?
C75 C74 H74A 109.8 . . ?
C75 C74 H74B 109.8 . . ?
C015 C75 H75 109.4 . . ?
C015 C75 C77 110.3(4) . . ?
C74 C75 C015 108.5(4) . . ?
C74 C75 H75 109.4 . . ?
C74 C75 C77 109.9(5) . . ?
C77 C75 H75 109.4 . . ?
C73 C76 H76 109.5 . . ?
C73 C76 C77 109.5(5) . . ?
C73 C76 C78 108.6(4) . . ?
C77 C76 H76 109.5 . . ?
C77 C76 C78 110.3(4) . . ?
C78 C76 H76 109.5 . . ?
C75 C77 H77A 109.9 . . ?
C75 C77 H77B 109.9 . . ?
C76 C77 C75 108.7(4) . . ?
C76 C77 H77A 109.9 . . ?
C76 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
C76 C78 H78A 109.3 . . ?
C76 C78 H78B 109.3 . . ?
C76 C78 C79 111.5(4) . . ?
H78A C78 H78B 108.0 . . ?
C79 C78 H78A 109.3 . . ?
C79 C78 H78B 109.3 . . ?
C015 C79 P2 103.5(3) . . ?
C71 C79 P2 123.2(3) . . ?
C71 C79 C015 107.6(4) . . ?
C71 C79 C78 110.0(4) . . ?
C78 C79 P2 104.8(3) . . ?
C78 C79 C015 106.7(4) . . ?
C81 C80 P2 117.4(3) . . ?
C81 C80 C82 108.5(4) . . ?
C82 C80 P2 107.3(3) . . ?
C88 C80 P2 108.1(3) . . ?
C88 C80 C81 108.4(4) . . ?
C88 C80 C82 106.6(4) . . ?
C028 C81 H81A 109.5 . . ?
C028 C81 H81B 109.5 . . ?
C80 C81 C028 110.6(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C83 C82 C80 110.7(4) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C82 C83 H83 109.4 . . ?
C84 C83 C82 109.7(5) . . ?
C84 C83 H83 109.4 . . ?
C87 C83 C82 109.1(4) . . ?
C87 C83 H83 109.4 . . ?
C87 C83 C84 109.8(5) . . ?
C83 C84 H84A 110.0 . . ?
C83 C84 H84B 110.0 . . ?
H84A C84 H84B 108.3 . . ?
C85 C84 C83 108.6(5) . . ?
C85 C84 H84A 110.0 . . ?
C85 C84 H84B 110.0 . . ?
C84 C85 H85 109.4 . . ?
C84 C85 C88 109.2(5) . . ?
C86 C85 C84 110.2(5) . . ?
C86 C85 H85 109.4 . . ?
C86 C85 C88 109.1(5) . . ?
C88 C85 H85 109.4 . . ?
C028 C86 H86A 109.6 . . ?
C028 C86 H86B 109.6 . . ?
C85 C86 C028 110.2(5) . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
H86A C86 H86B 108.1 . . ?
C028 C87 H87A 109.7 . . ?
C028 C87 H87B 109.7 . . ?
C83 C87 C028 109.9(5) . . ?
C83 C87 H87A 109.7 . . ?
C83 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
C80 C88 C85 111.7(4) . . ?
C80 C88 H88A 109.3 . . ?
C80 C88 H88B 109.3 . . ?
C85 C88 H88A 109.3 . . ?
C85 C88 H88B 109.3 . . ?
H88A C88 H88B 107.9 . . ?
N3 C89 C90 108.4(4) . . ?
N3 C89 C91 113.1(4) . . ?
N3 C89 C92 110.8(4) . . ?
C90 C89 C91 106.4(5) . . ?
C90 C89 C92 108.6(5) . . ?
C92 C89 C91 109.4(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N4 C93 C94 108.3(5) . . ?
N4 C93 C95 109.4(5) . . ?
N4 C93 C96 110.3(5) . . ?
C94 C93 C95 108.2(6) . . ?
C96 C93 C94 109.5(6) . . ?
C96 C93 C95 111.0(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
P1 Si1 N1 C14 -114.0(3) . . . . ?
P1 Si1 N1 C16 74.5(4) . . . . ?
P1 Si1 N2 C46 161.3(4) . . . . ?
P1 Si1 C44 C13 119.0(3) . . . . ?
P1 Si1 C44 C39 -49.4(4) . . . . ?
P1 C29 C30 C31 -178.5(3) . . . . ?
P1 C29 C30 C38 55.4(5) . . . . ?
P1 C29 C33 C36 167.2(3) . . . . ?
Si1 N1 C14 C6 -176.5(4) . . . . ?
Si1 N1 C14 C13 3.2(5) . . . . ?
Si1 N1 C16 C15 108.3(5) . . . . ?
Si1 N1 C16 C17 -128.1(4) . . . . ?
Si1 N1 C16 C49 -10.5(6) . . . . ?
Si1 N2 C46 C45 -116.7(6) . . . . ?
Si1 N2 C46 C47 4.2(7) . . . . ?
Si1 N2 C46 C48 124.6(6) . . . . ?
N1 Si1 N2 C46 -69.7(5) . . . . ?
N1 Si1 C44 C13 1.2(3) . . . . ?
N1 Si1 C44 C39 -167.2(4) . . . . ?
N2 Si1 N1 C14 121.4(3) . . . . ?
N2 Si1 N1 C16 -50.1(5) . . . . ?
N2 Si1 C44 C13 -120.1(3) . . . . ?
N2 Si1 C44 C39 71.5(5) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C1 C6 C14 N1 105.2(6) . . . . ?
C1 C6 C14 C13 -74.5(6) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
C2 C1 C6 C14 172.2(5) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C4 C5 C6 C1 -1.6(7) . . . . ?
C4 C5 C6 C14 -172.9(4) . . . . ?
C5 C6 C14 N1 -83.6(6) . . . . ?
C5 C6 C14 C13 96.7(6) . . . . ?
C6 C1 C2 C3 0.2(8) . . . . ?
C7 C8 C9 C10 1.8(8) . . . . ?
C8 C7 C12 C11 0.3(8) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C9 C10 C11 C12 -1.8(7) . . . . ?
C9 C10 C11 C13 178.4(4) . . . . ?
C10 C11 C12 C7 1.6(7) . . . . ?
C10 C11 C13 C14 -61.8(6) . . . . ?
C10 C11 C13 C44 126.6(5) . . . . ?
C11 C13 C14 N1 -174.7(4) . . . . ?
C11 C13 C14 C6 5.0(7) . . . . ?
C11 C13 C44 Si1 172.5(4) . . . . ?
C11 C13 C44 C39 -20.2(8) . . . . ?
C12 C7 C8 C9 -2.0(8) . . . . ?
C12 C11 C13 C14 118.4(5) . . . . ?
C12 C11 C13 C44 -53.3(6) . . . . ?
C13 C11 C12 C7 -178.6(4) . . . . ?
C14 N1 C16 C15 -61.9(7) . . . . ?
C14 N1 C16 C17 61.7(6) . . . . ?
C14 N1 C16 C49 179.3(5) . . . . ?
C14 C13 C44 Si1 0.4(5) . . . . ?
C14 C13 C44 C39 167.7(5) . . . . ?
C16 N1 C14 C6 -4.9(7) . . . . ?
C16 N1 C14 C13 174.8(5) . . . . ?
C18 C20 C21 C22 60.1(6) . . . . ?
C18 C25 C26 C27 60.5(6) . . . . ?
C19 C20 C21 C22 -59.6(7) . . . . ?
C20 C18 C25 C24 59.4(6) . . . . ?
C20 C18 C25 C26 -61.1(6) . . . . ?
C20 C19 C27 P1 -174.1(4) . . . . ?
C20 C19 C27 C23 -58.4(6) . . . . ?
C20 C19 C27 C26 57.8(6) . . . . ?
C20 C21 C22 C23 60.2(6) . . . . ?
C20 C21 C22 C24 -60.4(6) . . . . ?
C21 C22 C23 C27 -61.0(6) . . . . ?
C21 C22 C24 C25 60.7(6) . . . . ?
C22 C23 C27 P1 174.6(4) . . . . ?
C22 C23 C27 C19 58.1(6) . . . . ?
C22 C23 C27 C26 -57.7(6) . . . . ?
C22 C24 C25 C18 -60.0(6) . . . . ?
C22 C24 C25 C26 60.3(6) . . . . ?
C23 C22 C24 C25 -60.0(6) . . . . ?
C24 C22 C23 C27 59.5(6) . . . . ?
C24 C25 C26 C27 -59.6(6) . . . . ?
C25 C18 C20 C19 59.9(6) . . . . ?
C25 C18 C20 C21 -60.3(6) . . . . ?
C25 C26 C27 P1 179.5(4) . . . . ?
C25 C26 C27 C19 -57.5(5) . . . . ?
C25 C26 C27 C23 57.5(5) . . . . ?
C27 C19 C20 C18 -59.5(6) . . . . ?
C27 C19 C20 C21 60.8(6) . . . . ?
C28 C29 C30 C31 -59.1(5) . . . . ?
C28 C29 C30 C38 174.8(4) . . . . ?
C28 C29 C33 C36 57.7(5) . . . . ?
C28 C34 C35 C36 -58.6(6) . . . . ?
C29 C28 C34 C32 -60.5(6) . . . . ?
C29 C28 C34 C35 59.1(6) . . . . ?
C29 C30 C31 C32 61.4(5) . . . . ?
C29 C30 C31 C37 -59.4(5) . . . . ?
C29 C30 C38 C39 -85.8(5) . . . . ?
C29 C30 C38 C43 152.0(4) . . . . ?
C29 C33 C36 C35 -61.5(6) . . . . ?
C29 C33 C36 C37 59.0(6) . . . . ?
C30 C29 C33 C36 -58.4(5) . . . . ?
C30 C31 C32 C34 -61.9(6) . . . . ?
C30 C31 C37 C36 62.4(5) . . . . ?
C30 C38 C39 C40 -85.3(5) . . . . ?
C30 C38 C39 C44 95.3(5) . . . . ?
C30 C38 C43 C42 97.0(5) . . . . ?
C31 C30 C38 C39 150.3(4) . . . . ?
C31 C30 C38 C43 28.2(5) . . . . ?
C31 C32 C34 C28 59.1(6) . . . . ?
C31 C32 C34 C35 -60.9(5) . . . . ?
C32 C31 C37 C36 -59.6(5) . . . . ?
C32 C34 C35 C36 60.0(5) . . . . ?
C33 C29 C30 C31 56.7(5) . . . . ?
C33 C29 C30 C38 -69.5(5) . . . . ?
C33 C36 C37 C31 -60.3(6) . . . . ?
C34 C28 C29 P1 -167.6(4) . . . . ?
C34 C28 C29 C30 61.2(5) . . . . ?
C34 C28 C29 C33 -56.9(5) . . . . ?
C34 C35 C36 C33 59.9(6) . . . . ?
C34 C35 C36 C37 -59.9(5) . . . . ?
C35 C36 C37 C31 60.4(5) . . . . ?
C37 C31 C32 C34 60.2(5) . . . . ?
C38 C30 C31 C32 -169.8(4) . . . . ?
C38 C30 C31 C37 69.4(5) . . . . ?
C38 C39 C40 C41 -23.5(6) . . . . ?
C38 C39 C44 Si1 -22.2(6) . . . . ?
C38 C39 C44 C13 172.4(4) . . . . ?
C39 C38 C43 C42 -29.7(6) . . . . ?
C39 C40 C41 C42 -4.4(7) . . . . ?
C40 C39 C44 Si1 158.5(4) . . . . ?
C40 C39 C44 C13 -6.9(8) . . . . ?
C40 C41 C42 C43 14.8(7) . . . . ?
C41 C42 C43 C38 4.5(7) . . . . ?
C43 C38 C39 C40 37.5(5) . . . . ?
C43 C38 C39 C44 -141.9(4) . . . . ?
C44 Si1 N1 C14 -2.4(3) . . . . ?
C44 Si1 N1 C16 -173.9(4) . . . . ?
C44 Si1 N2 C46 39.6(5) . . . . ?
C44 C13 C14 N1 -2.4(6) . . . . ?
C44 C13 C14 C6 177.3(4) . . . . ?
C44 C39 C40 C41 155.9(5) . . . . ?
P2 Si2 N3 C50 -114.1(3) . . . . ?
P2 Si2 N3 C89 74.8(4) . . . . ?
P2 Si2 N4 C93 160.6(4) . . . . ?
P2 Si2 C52 C51 119.0(3) . . . . ?
P2 Si2 C52 C65 -48.8(4) . . . . ?
P2 C80 C81 C028 179.8(4) . . . . ?
P2 C80 C82 C83 174.2(4) . . . . ?
P2 C80 C88 C85 -174.4(4) . . . . ?
Si2 N3 C50 C51 3.4(5) . . . . ?
Si2 N3 C50 C53 -176.7(4) . . . . ?
Si2 N3 C89 C90 -10.4(6) . . . . ?
Si2 N3 C89 C91 -128.1(4) . . . . ?
Si2 N3 C89 C92 108.6(5) . . . . ?
Si2 N4 C93 C94 125.2(5) . . . . ?
Si2 N4 C93 C95 -117.0(6) . . . . ?
Si2 N4 C93 C96 5.4(7) . . . . ?
Si2 C52 C65 C66 158.2(3) . . . . ?
Si2 C52 C65 C70 -22.9(6) . . . . ?
N3 Si2 N4 C93 -70.5(5) . . . . ?
N3 Si2 C52 C51 1.2(3) . . . . ?
N3 Si2 C52 C65 -166.7(4) . . . . ?
N3 C50 C51 C52 -2.6(6) . . . . ?
N3 C50 C51 C59 -174.6(4) . . . . ?
N3 C50 C53 C54 -83.0(6) . . . . ?
N3 C50 C53 C58 105.0(6) . . . . ?
N4 Si2 N3 C50 121.4(3) . . . . ?
N4 Si2 N3 C89 -49.6(5) . . . . ?
N4 Si2 C52 C51 -120.2(3) . . . . ?
N4 Si2 C52 C65 72.0(4) . . . . ?
C015 C75 C77 C76 -58.7(6) . . . . ?
C50 N3 C89 C90 180.0(5) . . . . ?
C50 N3 C89 C91 62.3(6) . . . . ?
C50 N3 C89 C92 -61.0(7) . . . . ?
C50 C51 C52 Si2 0.5(5) . . . . ?
C50 C51 C52 C65 167.3(5) . . . . ?
C50 C51 C59 C60 -61.9(6) . . . . ?
C50 C51 C59 C64 118.1(5) . . . . ?
C50 C53 C54 C55 -173.3(5) . . . . ?
C50 C53 C58 C57 172.3(5) . . . . ?
C51 C50 C53 C54 96.9(6) . . . . ?
C51 C50 C53 C58 -75.0(6) . . . . ?
C51 C52 C65 C66 -6.5(7) . . . . ?
C51 C52 C65 C70 172.4(4) . . . . ?
C51 C59 C60 C61 177.5(4) . . . . ?
C51 C59 C64 C63 -178.1(4) . . . . ?
C52 Si2 N3 C50 -2.5(3) . . . . ?
C52 Si2 N3 C89 -173.5(4) . . . . ?
C52 Si2 N4 C93 39.0(5) . . . . ?
C52 C51 C59 C60 126.7(5) . . . . ?
C52 C51 C59 C64 -53.3(6) . . . . ?
C52 C65 C66 C67 154.8(5) . . . . ?
C52 C65 C70 C69 -141.0(4) . . . . ?
C52 C65 C70 C71 95.4(5) . . . . ?
C53 C50 C51 C52 177.5(4) . . . . ?
C53 C50 C51 C59 5.5(7) . . . . ?
C53 C54 C55 C56 1.8(8) . . . . ?
C54 C53 C58 C57 0.0(7) . . . . ?
C54 C55 C56 C57 -1.3(8) . . . . ?
C55 C56 C57 C58 0.3(8) . . . . ?
C56 C57 C58 C53 0.4(8) . . . . ?
C58 C53 C54 C55 -1.1(7) . . . . ?
C59 C51 C52 Si2 172.4(3) . . . . ?
C59 C51 C52 C65 -20.8(7) . . . . ?
C59 C60 C61 C62 1.2(8) . . . . ?
C60 C59 C64 C63 1.9(7) . . . . ?
C60 C61 C62 C63 0.8(8) . . . . ?
C61 C62 C63 C64 -1.4(8) . . . . ?
C62 C63 C64 C59 0.0(7) . . . . ?
C64 C59 C60 C61 -2.5(7) . . . . ?
C65 C66 C67 C68 -3.4(7) . . . . ?
C65 C70 C71 C72 150.2(4) . . . . ?
C65 C70 C71 C79 -85.4(5) . . . . ?
C66 C65 C70 C69 38.0(5) . . . . ?
C66 C65 C70 C71 -85.6(5) . . . . ?
C66 C67 C68 C69 13.7(7) . . . . ?
C67 C68 C69 C70 5.5(7) . . . . ?
C68 C69 C70 C65 -30.2(6) . . . . ?
C68 C69 C70 C71 96.5(5) . . . . ?
C69 C70 C71 C72 27.7(5) . . . . ?
C69 C70 C71 C79 152.2(4) . . . . ?
C70 C65 C66 C67 -24.2(6) . . . . ?
C70 C71 C72 C73 69.7(5) . . . . ?
C70 C71 C72 C74 -169.4(4) . . . . ?
C70 C71 C79 P2 55.0(5) . . . . ?
C70 C71 C79 C015 175.0(4) . . . . ?
C70 C71 C79 C78 -69.2(5) . . . . ?
C71 C72 C73 C76 62.0(5) . . . . ?
C71 C72 C74 C75 -61.8(6) . . . . ?
C72 C71 C79 P2 -178.7(3) . . . . ?
C72 C71 C79 C015 -58.7(5) . . . . ?
C72 C71 C79 C78 57.1(5) . . . . ?
C72 C73 C76 C77 60.5(5) . . . . ?
C72 C73 C76 C78 -60.1(6) . . . . ?
C72 C74 C75 C015 59.8(6) . . . . ?
C72 C74 C75 C77 -60.9(5) . . . . ?
C73 C72 C74 C75 60.1(5) . . . . ?
C73 C76 C77 C75 -60.1(5) . . . . ?
C73 C76 C78 C79 59.0(6) . . . . ?
C74 C72 C73 C76 -59.9(5) . . . . ?
C74 C75 C77 C76 60.8(5) . . . . ?
C75 C015 C79 P2 -167.5(4) . . . . ?
C75 C015 C79 C71 60.7(5) . . . . ?
C75 C015 C79 C78 -57.3(5) . . . . ?
C76 C78 C79 P2 167.0(3) . . . . ?
C76 C78 C79 C015 57.7(5) . . . . ?
C76 C78 C79 C71 -58.7(5) . . . . ?
C77 C76 C78 C79 -61.0(6) . . . . ?
C78 C76 C77 C75 59.4(6) . . . . ?
C79 C015 C75 C74 -61.0(6) . . . . ?
C79 C015 C75 C77 59.4(6) . . . . ?
C79 C71 C72 C73 -59.7(5) . . . . ?
C79 C71 C72 C74 61.2(5) . . . . ?
C80 C82 C83 C84 -60.7(6) . . . . ?
C80 C82 C83 C87 59.6(6) . . . . ?
C81 C028 C86 C85 -60.7(6) . . . . ?
C81 C028 C87 C83 60.8(6) . . . . ?
C81 C80 C82 C83 -58.0(5) . . . . ?
C81 C80 C88 C85 57.3(6) . . . . ?
C82 C80 C81 C028 58.0(5) . . . . ?
C82 C80 C88 C85 -59.3(6) . . . . ?
C82 C83 C84 C85 60.3(6) . . . . ?
C82 C83 C87 C028 -60.6(6) . . . . ?
C83 C84 C85 C86 59.7(6) . . . . ?
C83 C84 C85 C88 -60.1(6) . . . . ?
C84 C83 C87 C028 59.6(6) . . . . ?
C84 C85 C86 C028 -60.2(6) . . . . ?
C84 C85 C88 C80 61.7(6) . . . . ?
C86 C028 C81 C80 59.8(6) . . . . ?
C86 C028 C87 C83 -58.8(6) . . . . ?
C86 C85 C88 C80 -58.8(6) . . . . ?
C87 C028 C81 C80 -59.9(6) . . . . ?
C87 C028 C86 C85 59.0(6) . . . . ?
C87 C83 C84 C85 -59.6(6) . . . . ?
C88 C80 C81 C028 -57.4(5) . . . . ?
C88 C80 C82 C83 58.6(6) . . . . ?
C88 C85 C86 C028 59.7(6) . . . . ?
C89 N3 C50 C51 174.5(5) . . . . ?
C89 N3 C50 C53 -5.5(7) . . . . ?

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

data_221009_ly_wcf1008_0m
_database_code_depnum_ccdc_archive 'CCDC 2223430'
loop_
_audit_author_name
_audit_author_address
'Chenfeng Wang'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H63 N2 P Si'
_chemical_formula_sum            'C49 H63 N2 P Si'
_chemical_formula_weight         739.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.281(3)
_cell_length_b                   16.693(3)
_cell_length_c                   18.753(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4157.4(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2716
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      37.518
_cell_measurement_theta_min      3.083
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.8517.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1479
_diffrn_reflns_av_unetI/netI     0.1843
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31628
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.999
_diffrn_reflns_theta_min         3.083
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.1992435
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                4681
_reflns_number_total             8461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 1334 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0837
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2414
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C25(H25), C19(H19), C22(H22), C23(H23), C14(H14), C12(H12), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C18(H18A,H18B), C24(H24A,H24B), C26(H26A,H26B), C17(H17A,
 H17B), C46(H46A,H46B), C45(H45A,H45B), C11(H11A,H11B), C20(H20A,H20B),
 C15(H15A,H15B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C40(H40), C42(H42), C38(H38), C34(H34), C29(H29), C1(H1A), C37(H37),
 C36(H36), C28(H28), C5(H5), C35(H35), C2(H2), C3(H3), C4(H4)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C33(H33A,H33B,H33C),
 C32(H32A,H32B,H32C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.20186(15) 0.42873(11) 0.23835(11) 0.0422(5) Uani 1 1 d . . . . .
Si1 Si 0.28558(15) 0.31056(12) 0.22302(11) 0.0421(5) Uani 1 1 d . . . . .
N2 N 0.4172(4) 0.3143(4) 0.2400(4) 0.0472(15) Uani 1 1 d . . . . .
C41 C 0.1643(5) 0.2336(4) 0.3278(4) 0.0406(17) Uani 1 1 d . . . . .
C39 C 0.3721(5) 0.1746(4) 0.3952(4) 0.0428(18) Uani 1 1 d . . . . .
N1 N 0.2516(5) 0.2760(4) 0.1405(3) 0.0483(16) Uani 1 1 d . . . . .
H1 H 0.225741 0.313018 0.112544 0.058 Uiso 1 1 calc R U . . .
C40 C 0.1455(6) 0.2080(4) 0.4008(4) 0.0436(18) Uani 1 1 d . . . . .
H40 H 0.194020 0.219430 0.436670 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3581(5) 0.2318(4) 0.3344(4) 0.0439(18) Uani 1 1 d . . . . .
C27 C 0.0728(5) 0.2446(4) 0.2793(4) 0.0416(17) Uani 1 1 d . . . . .
H27 H 0.094884 0.236719 0.228782 0.050 Uiso 1 1 calc R U . . .
C25 C 0.0194(5) 0.3297(4) 0.2853(4) 0.0448(18) Uani 1 1 d . . . . .
H25 H 0.026919 0.347904 0.335779 0.054 Uiso 1 1 calc R U . . .
C00B C 0.0629(5) 0.3972(4) 0.2369(4) 0.0441(18) Uani 1 1 d . . . . .
C44 C 0.2596(6) 0.2467(4) 0.3013(4) 0.0431(18) Uani 1 1 d . . . . .
C6 C 0.5423(5) 0.2521(5) 0.3280(4) 0.0439(18) Uani 1 1 d . . . . .
C48 C 0.4382(6) 0.2667(5) 0.3007(4) 0.0441(18) Uani 1 1 d . . . . .
C42 C 0.0610(6) 0.1687(5) 0.4185(5) 0.050(2) Uani 1 1 d . . . . .
H42 H 0.046896 0.156169 0.466907 0.060 Uiso 1 1 calc R U . . .
C19 C -0.1073(6) 0.4690(5) 0.2413(5) 0.054(2) Uani 1 1 d . . . . .
H19 H -0.140858 0.520643 0.254366 0.065 Uiso 1 1 calc R U . . .
C22 C -0.0959(5) 0.3230(5) 0.2699(5) 0.0493(19) Uani 1 1 d . . . . .
H22 H -0.124960 0.279035 0.299771 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4190(6) 0.1976(5) 0.4587(4) 0.0470(19) Uani 1 1 d . . . . .
H38 H 0.440482 0.251460 0.464957 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3374(6) 0.0961(4) 0.3884(4) 0.0475(19) Uani 1 1 d . . . . .
H34 H 0.304068 0.079714 0.346005 0.057 Uiso 1 1 calc R U . . .
C21 C -0.1487(6) 0.4016(5) 0.2883(5) 0.056(2) Uani 1 1 d . . . . .
H21A H -0.137444 0.414722 0.339153 0.067 Uiso 1 1 calc R U . . .
H21B H -0.222126 0.396054 0.280478 0.067 Uiso 1 1 calc R U . . .
C29 C -0.0081(6) 0.1456(5) 0.3626(5) 0.051(2) Uani 1 1 d . . . . .
H29 H -0.058385 0.106497 0.371965 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5881(6) 0.3056(5) 0.3723(5) 0.053(2) Uani 1 1 d . . . . .
H1A H 0.556130 0.355458 0.381220 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4021(7) 0.0641(5) 0.5053(5) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.414369 0.026207 0.542065 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4342(7) 0.1423(5) 0.5125(5) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.467310 0.158370 0.555058 0.068 Uiso 1 1 calc R U . . .
C28 C -0.0022(6) 0.1786(4) 0.2980(5) 0.052(2) Uani 1 1 d . . . . .
H28 H -0.046768 0.160226 0.261905 0.062 Uiso 1 1 calc R U . . .
C18 C 0.0056(6) 0.4759(4) 0.2551(5) 0.052(2) Uani 1 1 d . . . . .
H18A H 0.016774 0.489197 0.305920 0.062 Uiso 1 1 calc R U . . .
H18B H 0.033282 0.520152 0.226003 0.062 Uiso 1 1 calc R U . . .
C24 C -0.1148(6) 0.3040(5) 0.1906(5) 0.058(2) Uani 1 1 d . . . . .
H24A H -0.080910 0.253203 0.177799 0.069 Uiso 1 1 calc R U . . .
H24B H -0.187954 0.297377 0.182225 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4957(6) 0.3514(5) 0.1924(4) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.0398(6) 0.3788(5) 0.1577(4) 0.0481(19) Uani 1 1 d . . . . .
H26A H 0.067795 0.422044 0.127526 0.058 Uiso 1 1 calc R U . . .
H26B H 0.072962 0.328009 0.144028 0.058 Uiso 1 1 calc R U . . .
C23 C -0.0744(7) 0.3719(5) 0.1442(5) 0.057(2) Uani 1 1 d . . . . .
H23 H -0.086418 0.358784 0.092841 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2481(7) 0.5988(5) 0.4018(5) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.232366 0.657392 0.400882 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1826(7) 0.4311(5) 0.3960(4) 0.053(2) Uani 1 1 d . . . . .
H17A H 0.108869 0.437808 0.391075 0.063 Uiso 1 1 calc R U . . .
H17B H 0.197399 0.372952 0.397527 0.063 Uiso 1 1 calc R U . . .
C46 C 0.2152(7) 0.5605(4) 0.3321(4) 0.055(2) Uani 1 1 d . . . . .
H46A H 0.251593 0.586102 0.292029 0.066 Uiso 1 1 calc R U . . .
H46B H 0.142250 0.569883 0.324992 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4420(7) 0.3978(6) 0.1334(5) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.406666 0.360218 0.102012 0.107 Uiso 1 1 calc R U . . .
H10B H 0.491497 0.428185 0.105636 0.107 Uiso 1 1 calc R U . . .
H10C H 0.393237 0.434899 0.154670 0.107 Uiso 1 1 calc R U . . .
C47 C 0.2361(6) 0.4692(4) 0.3313(4) 0.0446(18) Uani 1 1 d . . . . .
C5 C 0.5884(6) 0.1782(5) 0.3162(5) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.557814 0.139828 0.285668 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3517(7) 0.0416(5) 0.4439(5) 0.053(2) Uani 1 1 d . . . . .
H35 H 0.326692 -0.011478 0.439480 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3501(7) 0.4594(5) 0.3425(5) 0.061(2) Uani 1 1 d . . . . .
H45A H 0.366982 0.401650 0.343216 0.073 Uiso 1 1 calc R U . . .
H45B H 0.386271 0.484248 0.302045 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3293(9) 0.4587(6) 0.4742(6) 0.076(3) Uani 1 1 d . . . . .
H11A H 0.344851 0.400669 0.475284 0.091 Uiso 1 1 calc R U . . .
H11B H 0.351782 0.482451 0.519843 0.091 Uiso 1 1 calc R U . . .
C2 C 0.6805(7) 0.2896(6) 0.4050(5) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.711654 0.328377 0.434740 0.075 Uiso 1 1 calc R U . . .
C20 C -0.1280(7) 0.4502(5) 0.1628(5) 0.064(3) Uani 1 1 d . . . . .
H20A H -0.201375 0.444683 0.154675 0.077 Uiso 1 1 calc R U . . .
H20B H -0.102627 0.494161 0.132215 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5641(6) 0.4102(6) 0.2307(5) 0.071(3) Uani 1 1 d . . . . .
H9A H 0.523122 0.448628 0.257555 0.106 Uiso 1 1 calc R U . . .
H9B H 0.605287 0.438949 0.195730 0.106 Uiso 1 1 calc R U . . .
H9C H 0.608093 0.380999 0.263683 0.106 Uiso 1 1 calc R U . . .
C15 C 0.1942(8) 0.5595(5) 0.4645(5) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.216404 0.584588 0.509662 0.078 Uiso 1 1 calc R U . . .
H15B H 0.120628 0.567474 0.459820 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5597(8) 0.2868(6) 0.1563(6) 0.079(3) Uani 1 1 d . . . . .
H7A H 0.598765 0.257997 0.192509 0.118 Uiso 1 1 calc R U . . .
H7B H 0.605579 0.311883 0.122093 0.118 Uiso 1 1 calc R U . . .
H7C H 0.515544 0.249011 0.131313 0.118 Uiso 1 1 calc R U . . .
C12 C 0.3856(8) 0.4981(5) 0.4124(6) 0.068(3) Uani 1 1 d . . . . .
H12 H 0.459646 0.489358 0.418285 0.082 Uiso 1 1 calc R U . . .
C3 C 0.7253(7) 0.2167(6) 0.3931(5) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.788041 0.204887 0.415119 0.077 Uiso 1 1 calc R U . . .
C4 C 0.6808(7) 0.1607(6) 0.3502(5) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.712056 0.110139 0.343113 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2181(8) 0.4704(5) 0.4657(5) 0.064(2) Uani 1 1 d . . . . .
H16 H 0.182425 0.444970 0.506872 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3637(8) 0.5866(6) 0.4112(6) 0.072(3) Uani 1 1 d . . . . .
H13A H 0.400292 0.612275 0.371255 0.086 Uiso 1 1 calc R U . . .
H13B H 0.386433 0.611599 0.456290 0.086 Uiso 1 1 calc R U . . .
C33 C 0.3090(10) 0.1362(5) 0.1568(6) 0.082(3) Uani 1 1 d . . . . .
H33A H 0.375599 0.156916 0.169727 0.124 Uiso 1 1 calc R U . . .
H33B H 0.316462 0.084263 0.133035 0.124 Uiso 1 1 calc R U . . .
H33C H 0.268283 0.129647 0.200015 0.124 Uiso 1 1 calc R U . . .
C31 C 0.2575(8) 0.1946(5) 0.1069(5) 0.064(2) Uani 1 1 d . . . . .
C32 C 0.3153(11) 0.2000(6) 0.0373(5) 0.094(4) Uani 1 1 d . . . . .
H32A H 0.284579 0.240898 0.006754 0.141 Uiso 1 1 calc R U . . .
H32B H 0.313320 0.148058 0.012984 0.141 Uiso 1 1 calc R U . . .
H32C H 0.385433 0.214583 0.047157 0.141 Uiso 1 1 calc R U . . .
C30 C 0.1500(9) 0.1658(7) 0.0909(6) 0.091(4) Uani 1 1 d . . . . .
H30A H 0.111742 0.162360 0.135537 0.137 Uiso 1 1 calc R U . . .
H30B H 0.152580 0.112803 0.068455 0.137 Uiso 1 1 calc R U . . .
H30C H 0.116986 0.203730 0.058645 0.137 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 2.282(3) . ?
P1 C00B 1.919(8) . ?
P1 C47 1.925(8) . ?
Si1 N2 1.778(6) . ?
Si1 N1 1.712(6) . ?
Si1 C44 1.848(8) . ?
N2 C48 1.417(9) . ?
N2 C8 1.505(10) . ?
C41 C40 1.456(11) . ?
C41 C27 1.530(10) . ?
C41 C44 1.377(10) . ?
C39 C43 1.499(11) . ?
C39 C38 1.398(10) . ?
C39 C34 1.396(11) . ?
N1 H1 0.8800 . ?
N1 C31 1.501(10) . ?
C40 H40 0.9500 . ?
C40 C42 1.342(11) . ?
C43 C44 1.469(11) . ?
C43 C48 1.366(10) . ?
C27 H27 1.0000 . ?
C27 C25 1.591(10) . ?
C27 C28 1.525(10) . ?
C25 H25 1.0000 . ?
C25 C00B 1.558(11) . ?
C25 C22 1.563(10) . ?
C00B C18 1.556(10) . ?
C00B C26 1.546(11) . ?
C6 C48 1.495(10) . ?
C6 C1 1.363(11) . ?
C6 C5 1.394(11) . ?
C42 H42 0.9500 . ?
C42 C29 1.447(12) . ?
C19 H19 1.0000 . ?
C19 C21 1.531(11) . ?
C19 C18 1.526(11) . ?
C19 C20 1.531(13) . ?
C22 H22 1.0000 . ?
C22 C21 1.528(11) . ?
C22 C24 1.540(12) . ?
C38 H38 0.9500 . ?
C38 C36 1.382(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C28 1.333(11) . ?
C1 H1A 0.9500 . ?
C1 C2 1.397(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(12) . ?
C37 C35 1.384(12) . ?
C36 H36 0.9500 . ?
C28 H28 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.526(12) . ?
C8 C10 1.528(12) . ?
C8 C9 1.518(13) . ?
C8 C7 1.531(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C23 1.542(11) . ?
C23 H23 1.0000 . ?
C23 C20 1.529(12) . ?
C14 H14 1.0000 . ?
C14 C46 1.521(11) . ?
C14 C15 1.524(13) . ?
C14 C13 1.559(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C47 1.544(11) . ?
C17 C16 1.537(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.549(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C47 C45 1.536(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.413(12) . ?
C35 H35 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C12 1.536(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(15) . ?
C11 C16 1.499(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.506(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(13) . ?
C4 H4 0.9500 . ?
C16 H16 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.515(14) . ?
C31 C32 1.518(13) . ?
C31 C30 1.536(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C00B P1 Si1 103.3(2) . . ?
C00B P1 C47 109.7(3) . . ?
C47 P1 Si1 107.6(2) . . ?
N2 Si1 P1 115.2(2) . . ?
N2 Si1 C44 93.6(3) . . ?
N1 Si1 P1 106.0(2) . . ?
N1 Si1 N2 115.7(3) . . ?
N1 Si1 C44 118.3(3) . . ?
C44 Si1 P1 107.9(2) . . ?
C48 N2 Si1 108.5(5) . . ?
C48 N2 C8 124.8(6) . . ?
C8 N2 Si1 126.2(5) . . ?
C40 C41 C27 117.3(6) . . ?
C44 C41 C40 122.9(7) . . ?
C44 C41 C27 119.8(7) . . ?
C38 C39 C43 121.9(7) . . ?
C34 C39 C43 119.2(7) . . ?
C34 C39 C38 118.9(7) . . ?
Si1 N1 H1 113.9 . . ?
C31 N1 Si1 132.2(6) . . ?
C31 N1 H1 113.9 . . ?
C41 C40 H40 119.4 . . ?
C42 C40 C41 121.3(7) . . ?
C42 C40 H40 119.4 . . ?
C44 C43 C39 122.6(6) . . ?
C48 C43 C39 121.7(7) . . ?
C48 C43 C44 115.3(7) . . ?
C41 C27 H27 108.3 . . ?
C41 C27 C25 114.8(6) . . ?
C25 C27 H27 108.3 . . ?
C28 C27 C41 107.2(6) . . ?
C28 C27 H27 108.3 . . ?
C28 C27 C25 109.7(6) . . ?
C27 C25 H25 107.1 . . ?
C00B C25 C27 116.1(6) . . ?
C00B C25 H25 107.1 . . ?
C00B C25 C22 107.9(6) . . ?
C22 C25 C27 111.1(6) . . ?
C22 C25 H25 107.1 . . ?
C25 C00B P1 123.2(5) . . ?
C18 C00B P1 103.6(5) . . ?
C18 C00B C25 107.5(6) . . ?
C26 C00B P1 105.0(5) . . ?
C26 C00B C25 110.0(6) . . ?
C26 C00B C18 106.3(6) . . ?
C41 C44 Si1 123.4(6) . . ?
C41 C44 C43 129.8(7) . . ?
C43 C44 Si1 105.4(5) . . ?
C1 C6 C48 120.9(7) . . ?
C1 C6 C5 118.7(7) . . ?
C5 C6 C48 119.8(7) . . ?
N2 C48 C6 123.3(7) . . ?
C43 C48 N2 117.2(7) . . ?
C43 C48 C6 119.5(7) . . ?
C40 C42 H42 120.6 . . ?
C40 C42 C29 118.8(8) . . ?
C29 C42 H42 120.6 . . ?
C21 C19 H19 109.4 . . ?
C18 C19 H19 109.4 . . ?
C18 C19 C21 108.1(7) . . ?
C18 C19 C20 110.8(7) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 109.8(7) . . ?
C25 C22 H22 109.1 . . ?
C21 C22 C25 110.3(6) . . ?
C21 C22 H22 109.1 . . ?
C21 C22 C24 108.6(7) . . ?
C24 C22 C25 110.6(7) . . ?
C24 C22 H22 109.1 . . ?
C39 C38 H38 119.9 . . ?
C36 C38 C39 120.2(7) . . ?
C36 C38 H38 119.9 . . ?
C39 C34 H34 120.0 . . ?
C35 C34 C39 120.0(7) . . ?
C35 C34 H34 120.0 . . ?
C19 C21 H21A 109.7 . . ?
C19 C21 H21B 109.7 . . ?
C22 C21 C19 109.7(7) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C42 C29 H29 119.6 . . ?
C28 C29 C42 120.7(8) . . ?
C28 C29 H29 119.6 . . ?
C6 C1 H1A 118.9 . . ?
C6 C1 C2 122.3(8) . . ?
C2 C1 H1A 118.9 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C35 119.2(8) . . ?
C35 C37 H37 120.4 . . ?
C38 C36 H36 119.5 . . ?
C37 C36 C38 121.0(8) . . ?
C37 C36 H36 119.5 . . ?
C27 C28 H28 118.5 . . ?
C29 C28 C27 123.1(8) . . ?
C29 C28 H28 118.5 . . ?
C00B C18 H18A 109.1 . . ?
C00B C18 H18B 109.1 . . ?
C19 C18 C00B 112.4(6) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C22 C24 H24A 109.7 . . ?
C22 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C23 C24 C22 109.9(7) . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
N2 C8 C10 108.3(7) . . ?
N2 C8 C9 113.6(7) . . ?
N2 C8 C7 110.9(7) . . ?
C10 C8 C7 107.2(8) . . ?
C9 C8 C10 107.1(7) . . ?
C9 C8 C7 109.4(8) . . ?
C00B C26 H26A 109.3 . . ?
C00B C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C23 C26 C00B 111.6(7) . . ?
C23 C26 H26A 109.3 . . ?
C23 C26 H26B 109.3 . . ?
C24 C23 C26 107.9(7) . . ?
C24 C23 H23 109.4 . . ?
C24 C23 C20 109.9(8) . . ?
C26 C23 H23 109.4 . . ?
C20 C23 C26 110.8(7) . . ?
C20 C23 H23 109.4 . . ?
C46 C14 H14 109.6 . . ?
C46 C14 C15 110.3(7) . . ?
C46 C14 C13 109.0(8) . . ?
C15 C14 H14 109.6 . . ?
C15 C14 C13 108.6(8) . . ?
C13 C14 H14 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C47 110.5(6) . . ?
C14 C46 H46A 109.3 . . ?
C14 C46 H46B 109.3 . . ?
C14 C46 C47 111.7(7) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C47 P1 117.3(5) . . ?
C17 C47 C46 108.4(6) . . ?
C46 C47 P1 108.1(5) . . ?
C45 C47 P1 108.6(6) . . ?
C45 C47 C17 107.6(7) . . ?
C45 C47 C46 106.3(7) . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.5(9) . . ?
C4 C5 H5 120.3 . . ?
C34 C35 H35 119.7 . . ?
C37 C35 C34 120.6(8) . . ?
C37 C35 H35 119.7 . . ?
C47 C45 H45A 109.2 . . ?
C47 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C12 C45 C47 112.0(8) . . ?
C12 C45 H45A 109.2 . . ?
C12 C45 H45B 109.2 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C16 C11 H11A 109.6 . . ?
C16 C11 H11B 109.6 . . ?
C16 C11 C12 110.2(8) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(9) . . ?
C3 C2 H2 120.7 . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
C23 C20 C19 108.1(7) . . ?
C23 C20 H20A 110.1 . . ?
C23 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.6(8) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C45 C12 H12 109.6 . . ?
C11 C12 C45 108.4(8) . . ?
C11 C12 H12 109.6 . . ?
C13 C12 C45 109.9(8) . . ?
C13 C12 C11 109.9(9) . . ?
C13 C12 H12 109.6 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(8) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(9) . . ?
C3 C4 H4 120.0 . . ?
C17 C16 H16 109.2 . . ?
C11 C16 C17 109.6(8) . . ?
C11 C16 C15 109.6(8) . . ?
C11 C16 H16 109.2 . . ?
C15 C16 C17 110.0(8) . . ?
C15 C16 H16 109.2 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C12 C13 C14 108.7(8) . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
N1 C31 C33 110.3(7) . . ?
N1 C31 C32 109.5(7) . . ?
N1 C31 C30 108.5(8) . . ?
C33 C31 C32 110.0(9) . . ?
C33 C31 C30 109.8(9) . . ?
C32 C31 C30 108.8(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
P1 Si1 N2 C48 113.7(5) . . . . ?
P1 Si1 N2 C8 -74.6(7) . . . . ?
P1 Si1 N1 C31 -161.5(7) . . . . ?
P1 Si1 C44 C41 48.6(7) . . . . ?
P1 Si1 C44 C43 -119.0(5) . . . . ?
P1 C00B C18 C19 167.7(6) . . . . ?
P1 C00B C26 C23 -166.5(6) . . . . ?
P1 C47 C45 C12 174.1(6) . . . . ?
Si1 N2 C48 C43 -2.5(8) . . . . ?
Si1 N2 C48 C6 176.3(6) . . . . ?
Si1 N2 C8 C10 9.5(10) . . . . ?
Si1 N2 C8 C9 128.4(7) . . . . ?
Si1 N2 C8 C7 -107.8(8) . . . . ?
Si1 N1 C31 C33 -3.8(12) . . . . ?
Si1 N1 C31 C32 -124.9(9) . . . . ?
Si1 N1 C31 C30 116.5(9) . . . . ?
N2 Si1 N1 C31 69.4(8) . . . . ?
N2 Si1 C44 C41 166.5(7) . . . . ?
N2 Si1 C44 C43 -1.0(5) . . . . ?
C41 C40 C42 C29 5.2(11) . . . . ?
C41 C27 C25 C00B 86.8(8) . . . . ?
C41 C27 C25 C22 -149.4(7) . . . . ?
C41 C27 C28 C29 28.3(10) . . . . ?
C39 C43 C44 Si1 -172.9(6) . . . . ?
C39 C43 C44 C41 20.6(12) . . . . ?
C39 C43 C48 N2 174.6(7) . . . . ?
C39 C43 C48 C6 -4.2(12) . . . . ?
C39 C38 C36 C37 -1.2(12) . . . . ?
C39 C34 C35 C37 -1.4(12) . . . . ?
N1 Si1 N2 C48 -121.9(5) . . . . ?
N1 Si1 N2 C8 49.8(7) . . . . ?
N1 Si1 C44 C41 -71.7(7) . . . . ?
N1 Si1 C44 C43 120.7(5) . . . . ?
C40 C41 C27 C25 84.8(8) . . . . ?
C40 C41 C27 C28 -37.3(8) . . . . ?
C40 C41 C44 Si1 -158.0(6) . . . . ?
C40 C41 C44 C43 6.4(12) . . . . ?
C40 C42 C29 C28 -16.2(11) . . . . ?
C43 C39 C38 C36 -177.4(7) . . . . ?
C43 C39 C34 C35 178.7(7) . . . . ?
C27 C41 C40 C42 23.4(10) . . . . ?
C27 C41 C44 Si1 23.0(10) . . . . ?
C27 C41 C44 C43 -172.6(7) . . . . ?
C27 C25 C00B P1 -55.8(9) . . . . ?
C27 C25 C00B C18 -175.9(6) . . . . ?
C27 C25 C00B C26 68.7(8) . . . . ?
C27 C25 C22 C21 170.3(7) . . . . ?
C27 C25 C22 C24 -69.5(9) . . . . ?
C25 C27 C28 C29 -96.9(9) . . . . ?
C25 C00B C18 C19 -60.5(9) . . . . ?
C25 C00B C26 C23 59.0(8) . . . . ?
C25 C22 C21 C19 61.9(9) . . . . ?
C25 C22 C24 C23 -62.0(9) . . . . ?
C00B C25 C22 C21 -61.4(9) . . . . ?
C00B C25 C22 C24 58.8(8) . . . . ?
C00B C26 C23 C24 -59.8(9) . . . . ?
C00B C26 C23 C20 60.6(9) . . . . ?
C44 Si1 N2 C48 1.9(5) . . . . ?
C44 Si1 N2 C8 173.7(6) . . . . ?
C44 Si1 N1 C31 -40.3(8) . . . . ?
C44 C41 C40 C42 -155.6(8) . . . . ?
C44 C41 C27 C25 -96.2(8) . . . . ?
C44 C41 C27 C28 141.7(7) . . . . ?
C44 C43 C48 N2 1.8(10) . . . . ?
C44 C43 C48 C6 -177.0(7) . . . . ?
C6 C1 C2 C3 -1.5(12) . . . . ?
C6 C5 C4 C3 -1.1(12) . . . . ?
C48 N2 C8 C10 -180.0(7) . . . . ?
C48 N2 C8 C9 -61.1(10) . . . . ?
C48 N2 C8 C7 62.6(10) . . . . ?
C48 C43 C44 Si1 -0.2(8) . . . . ?
C48 C43 C44 C41 -166.7(8) . . . . ?
C48 C6 C1 C2 172.7(7) . . . . ?
C48 C6 C5 C4 -171.5(7) . . . . ?
C42 C29 C28 C27 -3.0(12) . . . . ?
C22 C25 C00B P1 178.8(5) . . . . ?
C22 C25 C00B C18 58.7(8) . . . . ?
C22 C25 C00B C26 -56.7(8) . . . . ?
C22 C24 C23 C26 60.5(9) . . . . ?
C22 C24 C23 C20 -60.4(9) . . . . ?
C38 C39 C43 C44 -126.5(8) . . . . ?
C38 C39 C43 C48 61.2(11) . . . . ?
C38 C39 C34 C35 -1.4(12) . . . . ?
C34 C39 C43 C44 53.5(11) . . . . ?
C34 C39 C43 C48 -118.9(9) . . . . ?
C34 C39 C38 C36 2.7(11) . . . . ?
C21 C19 C18 C00B 60.2(10) . . . . ?
C21 C19 C20 C23 -60.9(8) . . . . ?
C21 C22 C24 C23 59.2(8) . . . . ?
C1 C6 C48 N2 84.2(10) . . . . ?
C1 C6 C48 C43 -97.0(9) . . . . ?
C1 C6 C5 C4 -0.1(12) . . . . ?
C1 C2 C3 C4 0.2(13) . . . . ?
C36 C37 C35 C34 2.9(13) . . . . ?
C28 C27 C25 C00B -152.5(7) . . . . ?
C28 C27 C25 C22 -28.7(9) . . . . ?
C18 C00B C26 C23 -57.1(8) . . . . ?
C18 C19 C21 C22 -59.6(9) . . . . ?
C18 C19 C20 C23 58.4(9) . . . . ?
C24 C22 C21 C19 -59.5(8) . . . . ?
C24 C23 C20 C19 60.5(9) . . . . ?
C8 N2 C48 C43 -174.4(7) . . . . ?
C8 N2 C48 C6 4.3(11) . . . . ?
C26 C00B C18 C19 57.3(9) . . . . ?
C26 C23 C20 C19 -58.7(9) . . . . ?
C14 C46 C47 P1 -175.4(6) . . . . ?
C14 C46 C47 C17 56.5(10) . . . . ?
C14 C46 C47 C45 -58.9(9) . . . . ?
C14 C15 C16 C17 -60.1(10) . . . . ?
C14 C15 C16 C11 60.5(11) . . . . ?
C17 C47 C45 C12 -57.9(9) . . . . ?
C46 C14 C15 C16 59.1(10) . . . . ?
C46 C14 C13 C12 -60.0(10) . . . . ?
C46 C47 C45 C12 58.0(9) . . . . ?
C47 C17 C16 C11 -60.5(10) . . . . ?
C47 C17 C16 C15 60.1(10) . . . . ?
C47 C45 C12 C11 59.2(10) . . . . ?
C47 C45 C12 C13 -60.9(11) . . . . ?
C5 C6 C48 N2 -104.6(9) . . . . ?
C5 C6 C48 C43 74.1(10) . . . . ?
C5 C6 C1 C2 1.5(12) . . . . ?
C35 C37 C36 C38 -1.6(13) . . . . ?
C45 C12 C13 C14 59.4(11) . . . . ?
C11 C12 C13 C14 -59.7(11) . . . . ?
C2 C3 C4 C5 1.1(13) . . . . ?
C20 C19 C21 C22 61.3(8) . . . . ?
C20 C19 C18 C00B -60.0(9) . . . . ?
C15 C14 C46 C47 -58.1(10) . . . . ?
C15 C14 C13 C12 60.2(10) . . . . ?
C12 C11 C16 C17 61.2(9) . . . . ?
C12 C11 C16 C15 -59.6(10) . . . . ?
C16 C17 C47 P1 -179.7(6) . . . . ?
C16 C17 C47 C46 -57.0(9) . . . . ?
C16 C17 C47 C45 57.6(9) . . . . ?
C16 C11 C12 C45 -59.9(10) . . . . ?
C16 C11 C12 C13 60.2(10) . . . . ?
C13 C14 C46 C47 61.1(10) . . . . ?
C13 C14 C15 C16 -60.3(10) . . . . ?

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

data_mo_220511_ly_wcf0509_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2204071'
loop_
_audit_author_name
_audit_author_address
'Chenfeng Wang'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H83 N2 P3 Si, C7 H8'
_chemical_formula_sum            'C64 H91 N2 P3 Si'
_chemical_formula_weight         1009.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.369(3)
_cell_length_b                   23.579(5)
_cell_length_c                   19.827(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.041(9)
_cell_angle_gamma                90
_cell_volume                     5726(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1702 before and 0.1114 after correction.
The Ratio of minimum to maximum transmission is 0.6366.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            104984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.366
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10023
_reflns_number_total             12688
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12688
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+9.1110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C63-C62 \\sim C63A-C62A
 with sigma of 0.02
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C62-C61 \\sim C62A-C61A
 with sigma of 0.02
 C61-C60 \\sim C61A-C60A
 with sigma of 0.02
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C64 \\sim C58A-C64A
 with sigma of 0.04
 C63-C61 \\sim C63A-C61A
 with sigma of 0.04
 C63-C59 \\sim C63A-C59A
 with sigma of 0.04
 C62-C60 \\sim C62A-C60A
 with sigma of 0.04
 C62-C64 \\sim C62A-C64A
 with sigma of 0.04
 C61-C59 \\sim C61A-C59A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C58A
\\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=
 Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(C64A)=Sof(H64D)=Sof(H64E)=
 Sof(H64F)=1-FVAR(1)
 Sof(C58)=Sof(H58)=Sof(C63)=Sof(C62)=Sof(H62)=Sof(C61)=Sof(H61)=Sof(C60)=
 Sof(H60)=Sof(C59)=Sof(H59)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C21(H21), C24(H24), C30(H30), C32(H32), C35(H35), C40(H40),
 C42(H42), C45(H45), C50(H50), C52(H52), C55(H55)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,
 H25B), C26(H26A,H26B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B),
 C34(H34A,H34B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B),
  C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C49(H49A,
 H49B), C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,H56B),
 C57(H57A,H57B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C58(H58), C62(H62), C61(H61),
 C60(H60), C59(H59), C58A(H58A), C59A(H59A), C60A(H60A), C61A(H61A), C62A(H62A)
5.d Fitted hexagon refined as free rotating group:
 C58(C63,C62,C61,C60,C59)
5.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C64(H64A,H64B,H64C), C64A(H64D,H64E,
 H64F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.71143(5) 0.34328(3) 0.26918(3) 0.02211(16) Uani 1 1 d . . . . .
P2 P 0.66557(5) 0.36736(3) 0.15911(3) 0.02185(16) Uani 1 1 d . . . . .
P3 P 0.53153(6) 0.32704(3) 0.35627(4) 0.02563(17) Uani 1 1 d . . . . .
Si1 Si 0.63109(6) 0.25793(3) 0.26178(4) 0.02158(16) Uani 1 1 d . . . . .
N1 N 0.73464(19) 0.20241(10) 0.28933(11) 0.0250(5) Uani 1 1 d . . . . .
N2 N 0.64790(18) 0.21207(9) 0.18808(11) 0.0236(5) Uani 1 1 d . . . . .
C1 C 0.7272(2) 0.18211(11) 0.22614(13) 0.0237(5) Uani 1 1 d . . . . .
C2 C 0.8147(3) 0.19088(15) 0.35112(15) 0.0383(7) Uani 1 1 d . . . . .
C3 C 0.8235(6) 0.1281(2) 0.3660(2) 0.104(2) Uani 1 1 d . . . . .
H3A H 0.750663 0.112664 0.368741 0.156 Uiso 1 1 calc GR . . . .
H3B H 0.870423 0.122005 0.409507 0.156 Uiso 1 1 calc GR . . . .
H3C H 0.855090 0.108891 0.329545 0.156 Uiso 1 1 calc GR . . . .
C4 C 0.9245(3) 0.2162(3) 0.3408(2) 0.0886(19) Uani 1 1 d . . . . .
H4A H 0.952142 0.196816 0.302981 0.133 Uiso 1 1 calc GR . . . .
H4B H 0.976427 0.211408 0.382486 0.133 Uiso 1 1 calc GR . . . .
H4C H 0.915432 0.256684 0.330301 0.133 Uiso 1 1 calc GR . . . .
C5 C 0.7745(3) 0.22243(17) 0.40926(16) 0.0474(9) Uani 1 1 d . . . . .
H5A H 0.768886 0.262966 0.398445 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.825981 0.216855 0.451008 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.702551 0.207881 0.415989 0.071 Uiso 1 1 calc GR . . . .
C6 C 0.7946(2) 0.13545(12) 0.20318(14) 0.0291(6) Uani 1 1 d . . . . .
C7 C 0.7632(3) 0.07914(13) 0.20869(15) 0.0337(6) Uani 1 1 d . . . . .
H7 H 0.696611 0.070542 0.225268 0.040 Uiso 1 1 calc R . . . .
C8 C 0.8282(3) 0.03548(14) 0.19018(16) 0.0401(8) Uani 1 1 d . . . . .
H8 H 0.806299 -0.002866 0.193986 0.048 Uiso 1 1 calc R . . . .
C9 C 0.9250(3) 0.04804(16) 0.16621(16) 0.0440(8) Uani 1 1 d . . . . .
H9 H 0.969993 0.018285 0.153720 0.053 Uiso 1 1 calc R . . . .
C10 C 0.9565(3) 0.10405(16) 0.16032(16) 0.0408(8) Uani 1 1 d . . . . .
H10 H 1.023085 0.112432 0.143688 0.049 Uiso 1 1 calc R . . . .
C11 C 0.8916(2) 0.14806(15) 0.17851(16) 0.0360(7) Uani 1 1 d . . . . .
H11 H 0.913343 0.186370 0.174124 0.043 Uiso 1 1 calc R . . . .
C12 C 0.6009(2) 0.20284(11) 0.11461(13) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.5651(3) 0.14104(13) 0.10183(16) 0.0363(7) Uani 1 1 d . . . . .
H13A H 0.629787 0.116693 0.104445 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.522389 0.137733 0.056500 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.520324 0.129207 0.136384 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.6837(3) 0.21981(14) 0.06813(14) 0.0340(7) Uani 1 1 d . . . . .
H14A H 0.707179 0.259009 0.077922 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.650084 0.216798 0.020490 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.747118 0.194540 0.076092 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.5015(2) 0.24104(13) 0.10019(15) 0.0325(6) Uani 1 1 d . . . . .
H15A H 0.450485 0.232482 0.132409 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.465552 0.234517 0.053585 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.524417 0.280785 0.105252 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.5180(2) 0.26534(11) 0.30636(13) 0.0232(5) Uani 1 1 d . . . . .
C17 C 0.4261(2) 0.22315(11) 0.31452(13) 0.0241(5) Uani 1 1 d . . . . .
C18 C 0.4141(2) 0.21365(13) 0.39009(14) 0.0294(6) Uani 1 1 d . . . . .
H18A H 0.483900 0.199224 0.414672 0.035 Uiso 1 1 calc R . . . .
H18B H 0.397675 0.250228 0.410968 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3224(3) 0.17101(13) 0.39736(16) 0.0339(7) Uani 1 1 d . . . . .
H19 H 0.315887 0.165824 0.446685 0.041 Uiso 1 1 calc R . . . .
C20 C 0.3486(3) 0.11388(13) 0.36652(16) 0.0340(6) Uani 1 1 d . . . . .
H20A H 0.418193 0.098876 0.390724 0.041 Uiso 1 1 calc R . . . .
H20B H 0.290105 0.086242 0.371685 0.041 Uiso 1 1 calc R . . . .
C21 C 0.3580(2) 0.12183(12) 0.29108(15) 0.0311(6) Uani 1 1 d . . . . .
H21 H 0.375750 0.084676 0.270909 0.037 Uiso 1 1 calc R . . . .
C22 C 0.4494(2) 0.16475(12) 0.28405(15) 0.0288(6) Uani 1 1 d . . . . .
H22A H 0.456667 0.169418 0.235271 0.035 Uiso 1 1 calc R . . . .
H22B H 0.519482 0.149859 0.307650 0.035 Uiso 1 1 calc R . . . .
C23 C 0.3156(2) 0.24439(13) 0.27719(16) 0.0338(7) Uani 1 1 d . . . . .
H23A H 0.297695 0.281447 0.296334 0.041 Uiso 1 1 calc R . . . .
H23B H 0.321255 0.249904 0.228312 0.041 Uiso 1 1 calc R . . . .
C24 C 0.2237(2) 0.20177(14) 0.28452(18) 0.0398(7) Uani 1 1 d . . . . .
H24 H 0.153026 0.216632 0.260310 0.048 Uiso 1 1 calc R . . . .
C25 C 0.2143(3) 0.19354(14) 0.35982(19) 0.0411(8) Uani 1 1 d . . . . .
H25A H 0.154943 0.166345 0.364713 0.049 Uiso 1 1 calc R . . . .
H25B H 0.196251 0.230137 0.380011 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2500(3) 0.14457(14) 0.25318(17) 0.0396(7) Uani 1 1 d . . . . .
H26A H 0.190491 0.117167 0.257027 0.047 Uiso 1 1 calc R . . . .
H26B H 0.256165 0.149603 0.204301 0.047 Uiso 1 1 calc R . . . .
C27 C 0.6301(2) 0.37018(12) 0.33172(13) 0.0247(5) Uani 1 1 d . . . . .
C28 C 0.6693(2) 0.42228(11) 0.37661(13) 0.0243(5) Uani 1 1 d . . . . .
C29 C 0.7305(3) 0.40288(14) 0.44566(16) 0.0420(8) Uani 1 1 d . . . . .
H29A H 0.793653 0.379127 0.437930 0.050 Uiso 1 1 calc R . . . .
H29B H 0.681292 0.379415 0.469452 0.050 Uiso 1 1 calc R . . . .
C30 C 0.7719(3) 0.45470(16) 0.49163(17) 0.0499(9) Uani 1 1 d . . . . .
H30 H 0.811464 0.441111 0.536118 0.060 Uiso 1 1 calc R . . . .
C31 C 0.6728(3) 0.48861(16) 0.50329(17) 0.0477(9) Uani 1 1 d . . . . .
H31A H 0.695786 0.520521 0.534475 0.057 Uiso 1 1 calc R . . . .
H31B H 0.622842 0.464200 0.525342 0.057 Uiso 1 1 calc R . . . .
C32 C 0.6129(3) 0.51166(14) 0.43723(17) 0.0413(8) Uani 1 1 d . . . . .
H32 H 0.549462 0.535243 0.446594 0.050 Uiso 1 1 calc R . . . .
C33 C 0.5714(3) 0.45971(14) 0.39093(17) 0.0376(7) Uani 1 1 d . . . . .
H33A H 0.520467 0.436696 0.413920 0.045 Uiso 1 1 calc R . . . .
H33B H 0.531420 0.473591 0.347312 0.045 Uiso 1 1 calc R . . . .
C34 C 0.7470(3) 0.46052(14) 0.34342(15) 0.0360(7) Uani 1 1 d . . . . .
H34A H 0.709293 0.474105 0.299024 0.043 Uiso 1 1 calc R . . . .
H34B H 0.811132 0.438008 0.334600 0.043 Uiso 1 1 calc R . . . .
C35 C 0.7870(3) 0.51267(15) 0.38851(17) 0.0406(7) Uani 1 1 d . . . . .
H35 H 0.836923 0.536542 0.364846 0.049 Uiso 1 1 calc R . . . .
C36 C 0.8474(3) 0.49018(18) 0.4548(2) 0.0513(9) Uani 1 1 d . . . . .
H36A H 0.876191 0.522298 0.484125 0.062 Uiso 1 1 calc R . . . .
H36B H 0.910015 0.466776 0.445358 0.062 Uiso 1 1 calc R . . . .
C37 C 0.6880(3) 0.54648(15) 0.39993(18) 0.0428(8) Uani 1 1 d . . . . .
H37A H 0.648303 0.558779 0.355489 0.051 Uiso 1 1 calc R . . . .
H37B H 0.711190 0.580835 0.426819 0.051 Uiso 1 1 calc R . . . .
C38 C 0.5362(2) 0.41194(11) 0.14527(13) 0.0220(5) Uani 1 1 d . . . . .
C39 C 0.5438(2) 0.47279(12) 0.17272(15) 0.0283(6) Uani 1 1 d . . . . .
H39A H 0.597734 0.494320 0.150487 0.034 Uiso 1 1 calc R . . . .
H39B H 0.569164 0.472147 0.222331 0.034 Uiso 1 1 calc R . . . .
C40 C 0.4321(2) 0.50244(12) 0.15911(15) 0.0309(6) Uani 1 1 d . . . . .
H40 H 0.438706 0.541948 0.177557 0.037 Uiso 1 1 calc R . . . .
C41 C 0.3485(2) 0.46959(13) 0.19364(15) 0.0312(6) Uani 1 1 d . . . . .
H41A H 0.276740 0.488817 0.185097 0.037 Uiso 1 1 calc R . . . .
H41B H 0.371935 0.468510 0.243452 0.037 Uiso 1 1 calc R . . . .
C42 C 0.3383(2) 0.40895(13) 0.16536(15) 0.0290(6) Uani 1 1 d . . . . .
H42 H 0.283803 0.387532 0.188217 0.035 Uiso 1 1 calc R . . . .
C43 C 0.4496(2) 0.37959(12) 0.17994(14) 0.0273(6) Uani 1 1 d . . . . .
H43A H 0.443330 0.340160 0.162695 0.033 Uiso 1 1 calc R . . . .
H43B H 0.473086 0.378166 0.229740 0.033 Uiso 1 1 calc R . . . .
C44 C 0.4948(2) 0.41382(14) 0.06751(14) 0.0321(6) Uani 1 1 d . . . . .
H44A H 0.548320 0.434354 0.043835 0.039 Uiso 1 1 calc R . . . .
H44B H 0.487968 0.374706 0.049270 0.039 Uiso 1 1 calc R . . . .
C45 C 0.3835(2) 0.44371(15) 0.05391(15) 0.0364(7) Uani 1 1 d . . . . .
H45 H 0.358853 0.445169 0.003705 0.044 Uiso 1 1 calc R . . . .
C46 C 0.2997(2) 0.41098(14) 0.08839(15) 0.0359(7) Uani 1 1 d . . . . .
H46A H 0.291949 0.371977 0.069880 0.043 Uiso 1 1 calc R . . . .
H46B H 0.227754 0.429942 0.079376 0.043 Uiso 1 1 calc R . . . .
C47 C 0.3940(3) 0.50438(14) 0.08235(17) 0.0385(7) Uani 1 1 d . . . . .
H47A H 0.447172 0.525958 0.059525 0.046 Uiso 1 1 calc R . . . .
H47B H 0.322484 0.523852 0.073280 0.046 Uiso 1 1 calc R . . . .
C48 C 0.7911(2) 0.40824(12) 0.14106(13) 0.0254(5) Uani 1 1 d . . . . .
C49 C 0.8835(2) 0.36350(13) 0.14949(15) 0.0308(6) Uani 1 1 d . . . . .
H49A H 0.896955 0.350711 0.197489 0.037 Uiso 1 1 calc R . . . .
H49B H 0.860839 0.330155 0.120598 0.037 Uiso 1 1 calc R . . . .
C50 C 0.9889(2) 0.38830(15) 0.12922(15) 0.0363(7) Uani 1 1 d . . . . .
H50 H 1.047650 0.358884 0.135517 0.044 Uiso 1 1 calc R . . . .
C51 C 1.0251(3) 0.44027(16) 0.17346(16) 0.0417(8) Uani 1 1 d . . . . .
H51A H 1.039938 0.428921 0.221944 0.050 Uiso 1 1 calc R . . . .
H51B H 1.093146 0.456079 0.160081 0.050 Uiso 1 1 calc R . . . .
C52 C 0.9354(3) 0.48504(15) 0.16411(16) 0.0388(7) Uani 1 1 d . . . . .
H52 H 0.958849 0.518703 0.193203 0.047 Uiso 1 1 calc R . . . .
C53 C 0.8302(2) 0.46008(13) 0.18553(15) 0.0315(6) Uani 1 1 d . . . . .
H53A H 0.772372 0.489408 0.180766 0.038 Uiso 1 1 calc R . . . .
H53B H 0.844132 0.448513 0.233963 0.038 Uiso 1 1 calc R . . . .
C54 C 0.7718(2) 0.42752(14) 0.06547(14) 0.0305(6) Uani 1 1 d . . . . .
H54A H 0.746832 0.394873 0.035951 0.037 Uiso 1 1 calc R . . . .
H54B H 0.714177 0.456946 0.059254 0.037 Uiso 1 1 calc R . . . .
C55 C 0.8782(2) 0.45156(15) 0.04476(15) 0.0373(7) Uani 1 1 d . . . . .
H55 H 0.864947 0.463381 -0.004137 0.045 Uiso 1 1 calc R . . . .
C56 C 0.9680(3) 0.40617(16) 0.05420(16) 0.0403(8) Uani 1 1 d . . . . .
H56A H 0.945005 0.372850 0.025324 0.048 Uiso 1 1 calc R . . . .
H56B H 1.035903 0.421506 0.040151 0.048 Uiso 1 1 calc R . . . .
C57 C 0.9147(3) 0.50327(15) 0.08920(17) 0.0414(8) Uani 1 1 d . . . . .
H57A H 0.982348 0.519349 0.075559 0.050 Uiso 1 1 calc R . . . .
H57B H 0.857383 0.532848 0.082906 0.050 Uiso 1 1 calc R . . . .
C58 C 1.2222(6) 0.3102(5) 0.4995(6) 0.103(4) Uani 0.497(7) 1 d D U P A 1
H58 H 1.297203 0.311127 0.494032 0.124 Uiso 0.497(7) 1 calc R . P A 1
C63 C 1.1456(9) 0.3385(4) 0.4535(5) 0.103(3) Uani 0.497(7) 1 d DG U P A 1
C62 C 1.0358(8) 0.3371(5) 0.4616(5) 0.105(4) Uani 0.497(7) 1 d DG U P A 1
H62 H 0.983514 0.356440 0.430089 0.125 Uiso 0.497(7) 1 calc R . P A 1
C61 C 1.0025(6) 0.3075(5) 0.5157(6) 0.106(4) Uani 0.497(7) 1 d DG U P A 1
H61 H 0.927473 0.306535 0.521157 0.127 Uiso 0.497(7) 1 calc R . P A 1
C60 C 1.0790(9) 0.2792(5) 0.5617(5) 0.124(5) Uani 0.497(7) 1 d DG U P A 1
H60 H 1.056295 0.258925 0.598663 0.149 Uiso 0.497(7) 1 calc R . P A 1
C59 C 1.1889(8) 0.2805(5) 0.5536(6) 0.112(4) Uani 0.497(7) 1 d DG U P A 1
H59 H 1.241160 0.261220 0.585101 0.134 Uiso 0.497(7) 1 calc R . P A 1
C64 C 1.186(2) 0.3731(10) 0.3961(9) 0.133(7) Uani 0.497(7) 1 d D U P A 1
H64A H 1.207068 0.411109 0.412872 0.200 Uiso 0.497(7) 1 calc GR . P A 1
H64B H 1.127077 0.376028 0.357591 0.200 Uiso 0.497(7) 1 calc GR . P A 1
H64C H 1.248899 0.354059 0.381249 0.200 Uiso 0.497(7) 1 calc GR . P A 1
C58A C 1.2284(11) 0.3230(7) 0.4840(8) 0.108(4) Uani 0.503(7) 1 d D U P A 2
H58A H 1.290430 0.309570 0.513253 0.130 Uiso 0.503(7) 1 calc R . P A 2
C59A C 1.2438(11) 0.3535(6) 0.4290(9) 0.107(4) Uani 0.503(7) 1 d D U P A 2
H59A H 1.315459 0.365095 0.423193 0.129 Uiso 0.503(7) 1 calc R . P A 2
C60A C 1.1512(14) 0.3691(9) 0.3774(10) 0.115(5) Uani 0.503(7) 1 d D U P A 2
H60A H 1.159910 0.384127 0.334079 0.138 Uiso 0.503(7) 1 calc R . P A 2
C61A C 1.0548(11) 0.3602(6) 0.3970(8) 0.113(4) Uani 0.503(7) 1 d D U P A 2
H61A H 0.991263 0.374549 0.369920 0.135 Uiso 0.503(7) 1 calc R . P A 2
C62A C 1.0441(12) 0.3307(8) 0.4555(8) 0.106(4) Uani 0.503(7) 1 d D U P A 2
H62A H 0.972300 0.323916 0.465522 0.128 Uiso 0.503(7) 1 calc R . P A 2
C63A C 1.1274(10) 0.3108(6) 0.4994(7) 0.107(3) Uani 0.503(7) 1 d D U P A 2
C64A C 1.1058(19) 0.2707(11) 0.5574(11) 0.160(7) Uani 0.503(7) 1 d D U P A 2
H64D H 1.026960 0.265364 0.556052 0.240 Uiso 0.503(7) 1 calc GR . P A 2
H64E H 1.136214 0.287332 0.601333 0.240 Uiso 0.503(7) 1 calc GR . P A 2
H64F H 1.140560 0.233984 0.551886 0.240 Uiso 0.503(7) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2497(10) . ?
P1 Si1 2.2399(11) . ?
P1 C27 1.816(3) . ?
P2 C38 1.902(3) . ?
P2 C48 1.903(3) . ?
P3 C16 1.754(3) . ?
P3 C27 1.710(3) . ?
Si1 N1 1.859(2) . ?
Si1 N2 1.853(2) . ?
Si1 C1 2.312(3) . ?
Si1 C16 1.765(3) . ?
N1 C1 1.332(3) . ?
N1 C2 1.489(3) . ?
N2 C1 1.350(3) . ?
N2 C12 1.507(3) . ?
C1 C6 1.490(4) . ?
C2 C3 1.511(5) . ?
C2 C4 1.522(6) . ?
C2 C5 1.514(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 C7 1.392(4) . ?
C6 C11 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.534(4) . ?
C12 C14 1.524(4) . ?
C12 C15 1.518(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.536(4) . ?
C17 C18 1.542(4) . ?
C17 C22 1.547(4) . ?
C17 C23 1.544(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.538(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.533(4) . ?
C19 C25 1.531(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.538(4) . ?
C21 C26 1.535(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.539(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.526(5) . ?
C24 C26 1.539(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.554(4) . ?
C28 C29 1.538(4) . ?
C28 C33 1.556(4) . ?
C28 C34 1.532(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.567(5) . ?
C30 H30 1.0000 . ?
C30 C31 1.507(5) . ?
C30 C36 1.515(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.573(4) . ?
C32 C37 1.508(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.560(4) . ?
C35 H35 1.0000 . ?
C35 C36 1.515(5) . ?
C35 C37 1.505(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.533(4) . ?
C38 C43 1.551(4) . ?
C38 C44 1.556(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.538(4) . ?
C40 H40 1.0000 . ?
C40 C41 1.528(4) . ?
C40 C47 1.530(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.535(4) . ?
C42 H42 1.0000 . ?
C42 C43 1.532(4) . ?
C42 C46 1.535(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.536(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.528(5) . ?
C45 C47 1.537(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.547(4) . ?
C48 C53 1.545(4) . ?
C48 C54 1.552(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.532(4) . ?
C50 H50 1.0000 . ?
C50 C51 1.537(5) . ?
C50 C56 1.533(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.524(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.541(4) . ?
C52 C57 1.533(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.541(4) . ?
C55 H55 1.0000 . ?
C55 C56 1.534(5) . ?
C55 C57 1.535(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58 0.9500 . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C63 C62 1.3900 . ?
C63 C64 1.538(18) . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C58A H58A 0.9500 . ?
C58A C59A 1.341(15) . ?
C58A C63A 1.358(14) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.471(16) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.321(16) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.376(14) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.336(13) . ?
C63A C64A 1.541(19) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 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
Si1 P1 P2 96.54(4) . . ?
C27 P1 P2 119.04(9) . . ?
C27 P1 Si1 94.34(9) . . ?
C38 P2 P1 111.86(8) . . ?
C38 P2 C48 112.65(12) . . ?
C48 P2 P1 102.04(8) . . ?
C27 P3 C16 110.38(13) . . ?
P1 Si1 C1 118.20(8) . . ?
N1 Si1 P1 109.41(8) . . ?
N1 Si1 C1 35.19(9) . . ?
N2 Si1 P1 118.58(8) . . ?
N2 Si1 N1 70.86(10) . . ?
N2 Si1 C1 35.73(9) . . ?
C16 Si1 P1 104.69(9) . . ?
C16 Si1 N1 118.96(12) . . ?
C16 Si1 N2 129.57(12) . . ?
C16 Si1 C1 135.00(12) . . ?
C1 N1 Si1 91.29(16) . . ?
C1 N1 C2 131.2(2) . . ?
C2 N1 Si1 136.22(19) . . ?
C1 N2 Si1 91.00(16) . . ?
C1 N2 C12 128.1(2) . . ?
C12 N2 Si1 140.91(18) . . ?
N1 C1 Si1 53.53(13) . . ?
N1 C1 N2 106.7(2) . . ?
N1 C1 C6 125.8(2) . . ?
N2 C1 Si1 53.26(13) . . ?
N2 C1 C6 127.6(2) . . ?
C6 C1 Si1 176.7(2) . . ?
N1 C2 C3 111.2(3) . . ?
N1 C2 C4 108.7(3) . . ?
N1 C2 C5 106.6(2) . . ?
C3 C2 C4 111.7(4) . . ?
C3 C2 C5 110.8(3) . . ?
C5 C2 C4 107.7(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 120.4(3) . . ?
C11 C6 C1 119.8(3) . . ?
C11 C6 C7 119.7(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 120.3 . . ?
C10 C11 C6 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
N2 C12 C13 111.1(2) . . ?
N2 C12 C14 110.2(2) . . ?
N2 C12 C15 106.8(2) . . ?
C14 C12 C13 110.6(2) . . ?
C15 C12 C13 109.0(2) . . ?
C15 C12 C14 109.0(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 Si1 110.17(14) . . ?
C17 C16 P3 119.43(19) . . ?
C17 C16 Si1 129.7(2) . . ?
C16 C17 C18 111.7(2) . . ?
C16 C17 C22 110.7(2) . . ?
C16 C17 C23 111.0(2) . . ?
C18 C17 C22 107.4(2) . . ?
C18 C17 C23 108.3(2) . . ?
C23 C17 C22 107.6(2) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.0(2) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19 109.5 . . ?
C20 C19 C18 109.7(2) . . ?
C20 C19 H19 109.5 . . ?
C25 C19 C18 109.5(3) . . ?
C25 C19 H19 109.5 . . ?
C25 C19 C20 109.3(3) . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C19 109.4(2) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C20 C21 H21 109.6 . . ?
C20 C21 C22 109.1(2) . . ?
C20 C21 C26 110.0(3) . . ?
C22 C21 H21 109.6 . . ?
C26 C21 H21 109.6 . . ?
C26 C21 C22 109.0(2) . . ?
C17 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C21 C22 C17 111.8(2) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C17 C23 H23A 109.4 . . ?
C17 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C17 111.0(2) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24 109.5 . . ?
C25 C24 C23 109.5(3) . . ?
C25 C24 H24 109.5 . . ?
C25 C24 C26 109.4(3) . . ?
C26 C24 C23 109.5(3) . . ?
C26 C24 H24 109.5 . . ?
C19 C25 H25A 109.7 . . ?
C19 C25 H25B 109.7 . . ?
C24 C25 C19 109.8(3) . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C21 C26 C24 109.1(2) . . ?
C21 C26 H26A 109.9 . . ?
C21 C26 H26B 109.9 . . ?
C24 C26 H26A 109.9 . . ?
C24 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
P3 C27 P1 118.13(15) . . ?
C28 C27 P1 120.60(19) . . ?
C28 C27 P3 118.99(19) . . ?
C27 C28 C33 111.4(2) . . ?
C29 C28 C27 110.5(2) . . ?
C29 C28 C33 107.8(2) . . ?
C34 C28 C27 112.5(2) . . ?
C34 C28 C29 107.3(2) . . ?
C34 C28 C33 107.2(2) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.5(3) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30 110.1 . . ?
C31 C30 C29 107.3(3) . . ?
C31 C30 H30 110.1 . . ?
C31 C30 C36 110.5(3) . . ?
C36 C30 C29 108.9(3) . . ?
C36 C30 H30 110.1 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.6(3) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32 109.9 . . ?
C31 C32 C33 107.8(3) . . ?
C33 C32 H32 109.9 . . ?
C37 C32 C31 111.1(3) . . ?
C37 C32 H32 109.9 . . ?
C37 C32 C33 108.1(3) . . ?
C28 C33 C32 110.5(3) . . ?
C28 C33 H33A 109.6 . . ?
C28 C33 H33B 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C28 C34 H34A 109.1 . . ?
C28 C34 H34B 109.1 . . ?
C28 C34 C35 112.7(2) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C34 C35 H35 110.0 . . ?
C36 C35 C34 107.4(3) . . ?
C36 C35 H35 110.0 . . ?
C37 C35 C34 107.7(3) . . ?
C37 C35 H35 110.0 . . ?
C37 C35 C36 111.6(3) . . ?
C30 C36 H36A 109.6 . . ?
C30 C36 H36B 109.6 . . ?
C35 C36 C30 110.4(3) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C35 C37 C32 110.8(3) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 P2 117.22(18) . . ?
C39 C38 C43 108.3(2) . . ?
C39 C38 C44 108.7(2) . . ?
C43 C38 P2 106.46(17) . . ?
C43 C38 C44 107.5(2) . . ?
C44 C38 P2 108.19(18) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 C40 110.7(2) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C39 C40 H40 109.5 . . ?
C41 C40 C39 109.8(2) . . ?
C41 C40 H40 109.5 . . ?
C41 C40 C47 109.1(2) . . ?
C47 C40 C39 109.4(2) . . ?
C47 C40 H40 109.5 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
C40 C41 C42 109.6(2) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C41 C42 H42 109.3 . . ?
C43 C42 C41 109.0(2) . . ?
C43 C42 H42 109.3 . . ?
C43 C42 C46 110.4(2) . . ?
C46 C42 C41 109.4(2) . . ?
C46 C42 H42 109.3 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C42 C43 C38 110.6(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C38 C44 H44A 109.6 . . ?
C38 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 C38 110.5(2) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45 109.4 . . ?
C44 C45 C47 109.6(3) . . ?
C46 C45 C44 109.7(3) . . ?
C46 C45 H45 109.4 . . ?
C46 C45 C47 109.5(3) . . ?
C47 C45 H45 109.4 . . ?
C42 C46 H46A 109.9 . . ?
C42 C46 H46B 109.9 . . ?
C45 C46 C42 109.0(2) . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C40 C47 C45 109.6(2) . . ?
C40 C47 H47A 109.7 . . ?
C40 C47 H47B 109.7 . . ?
C45 C47 H47A 109.7 . . ?
C45 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C49 C48 P2 104.14(19) . . ?
C49 C48 C54 108.4(2) . . ?
C53 C48 P2 119.48(19) . . ?
C53 C48 C49 108.1(2) . . ?
C53 C48 C54 108.2(2) . . ?
C54 C48 P2 108.10(18) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 C48 110.7(2) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C49 C50 H50 109.4 . . ?
C49 C50 C51 110.2(3) . . ?
C49 C50 C56 109.0(2) . . ?
C51 C50 H50 109.4 . . ?
C56 C50 H50 109.4 . . ?
C56 C50 C51 109.3(3) . . ?
C50 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 C50 109.5(2) . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
C51 C52 H52 109.4 . . ?
C51 C52 C53 109.3(3) . . ?
C51 C52 C57 109.4(3) . . ?
C53 C52 H52 109.4 . . ?
C57 C52 H52 109.4 . . ?
C57 C52 C53 110.0(3) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C52 C53 C48 110.7(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C48 C54 H54A 109.6 . . ?
C48 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 C48 110.1(2) . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C54 C55 H55 109.3 . . ?
C56 C55 C54 110.0(3) . . ?
C56 C55 H55 109.3 . . ?
C57 C55 C54 109.4(3) . . ?
C57 C55 H55 109.3 . . ?
C57 C55 C56 109.5(3) . . ?
C50 C56 C55 109.3(3) . . ?
C50 C56 H56A 109.8 . . ?
C50 C56 H56B 109.8 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C52 C57 C55 109.2(3) . . ?
C52 C57 H57A 109.8 . . ?
C52 C57 H57B 109.8 . . ?
C55 C57 H57A 109.8 . . ?
C55 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
C63 C58 H58 120.0 . . ?
C63 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C63 C64 118.6(12) . . ?
C62 C63 C58 120.0 . . ?
C62 C63 C64 121.3(12) . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59A C58A H58A 118.8 . . ?
C59A C58A C63A 122.5(13) . . ?
C63A C58A H58A 118.8 . . ?
C58A C59A H59A 119.6 . . ?
C58A C59A C60A 120.9(13) . . ?
C60A C59A H59A 119.6 . . ?
C59A C60A H60A 123.1 . . ?
C61A C60A C59A 113.8(14) . . ?
C61A C60A H60A 123.1 . . ?
C60A C61A H61A 119.2 . . ?
C60A C61A C62A 121.7(14) . . ?
C62A C61A H61A 119.2 . . ?
C61A C62A H62A 117.6 . . ?
C63A C62A C61A 124.8(14) . . ?
C63A C62A H62A 117.6 . . ?
C58A C63A C64A 124.0(14) . . ?
C62A C63A C58A 115.3(13) . . ?
C62A C63A C64A 120.2(15) . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 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
P1 Si1 N1 C1 -111.70(15) . . . . ?
P1 Si1 N1 C2 55.7(3) . . . . ?
P1 Si1 N2 C1 99.46(15) . . . . ?
P1 Si1 N2 C12 -82.7(3) . . . . ?
P1 Si1 C16 P3 -15.26(15) . . . . ?
P1 Si1 C16 C17 174.6(2) . . . . ?
P1 C27 C28 C29 -95.3(3) . . . . ?
P1 C27 C28 C33 144.9(2) . . . . ?
P1 C27 C28 C34 24.5(3) . . . . ?
P2 P1 C27 P3 97.77(16) . . . . ?
P2 P1 C27 C28 -99.6(2) . . . . ?
P2 C38 C39 C40 -178.53(19) . . . . ?
P2 C38 C43 C42 -174.12(19) . . . . ?
P2 C38 C44 C45 173.7(2) . . . . ?
P2 C48 C49 C50 174.06(19) . . . . ?
P2 C48 C53 C52 177.5(2) . . . . ?
P2 C48 C54 C55 -170.1(2) . . . . ?
P3 C16 C17 C18 -42.8(3) . . . . ?
P3 C16 C17 C22 -162.35(19) . . . . ?
P3 C16 C17 C23 78.2(3) . . . . ?
P3 C27 C28 C29 67.2(3) . . . . ?
P3 C27 C28 C33 -52.5(3) . . . . ?
P3 C27 C28 C34 -172.9(2) . . . . ?
Si1 P1 C27 P3 -2.18(16) . . . . ?
Si1 P1 C27 C28 160.5(2) . . . . ?
Si1 N1 C1 N2 -3.8(2) . . . . ?
Si1 N1 C1 C6 176.0(3) . . . . ?
Si1 N1 C2 C3 142.9(4) . . . . ?
Si1 N1 C2 C4 -93.8(4) . . . . ?
Si1 N1 C2 C5 22.1(4) . . . . ?
Si1 N2 C1 N1 3.8(2) . . . . ?
Si1 N2 C1 C6 -176.0(3) . . . . ?
Si1 N2 C12 C13 -125.7(3) . . . . ?
Si1 N2 C12 C14 111.3(3) . . . . ?
Si1 N2 C12 C15 -7.0(4) . . . . ?
Si1 C16 C17 C18 126.6(2) . . . . ?
Si1 C16 C17 C22 7.0(3) . . . . ?
Si1 C16 C17 C23 -112.4(3) . . . . ?
N1 Si1 N2 C1 -2.75(16) . . . . ?
N1 Si1 N2 C12 175.1(3) . . . . ?
N1 Si1 C16 P3 107.27(15) . . . . ?
N1 Si1 C16 C17 -62.9(3) . . . . ?
N1 C1 C6 C7 86.4(4) . . . . ?
N1 C1 C6 C11 -91.1(4) . . . . ?
N2 Si1 N1 C1 2.79(16) . . . . ?
N2 Si1 N1 C2 170.2(3) . . . . ?
N2 Si1 C16 P3 -164.38(11) . . . . ?
N2 Si1 C16 C17 25.5(3) . . . . ?
N2 C1 C6 C7 -93.8(4) . . . . ?
N2 C1 C6 C11 88.6(4) . . . . ?
C1 Si1 N1 C2 167.4(4) . . . . ?
C1 Si1 N2 C12 177.8(4) . . . . ?
C1 Si1 C16 P3 147.13(13) . . . . ?
C1 Si1 C16 C17 -23.0(3) . . . . ?
C1 N1 C2 C3 -54.0(5) . . . . ?
C1 N1 C2 C4 69.4(4) . . . . ?
C1 N1 C2 C5 -174.8(3) . . . . ?
C1 N2 C12 C13 51.5(4) . . . . ?
C1 N2 C12 C14 -71.5(3) . . . . ?
C1 N2 C12 C15 170.3(3) . . . . ?
C1 C6 C7 C8 -177.1(3) . . . . ?
C1 C6 C11 C10 176.9(3) . . . . ?
C2 N1 C1 Si1 -168.4(4) . . . . ?
C2 N1 C1 N2 -172.2(3) . . . . ?
C2 N1 C1 C6 7.6(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C6 C11 C10 -0.7(4) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C6 0.4(5) . . . . ?
C11 C6 C7 C8 0.4(4) . . . . ?
C12 N2 C1 Si1 -178.3(3) . . . . ?
C12 N2 C1 N1 -174.5(2) . . . . ?
C12 N2 C1 C6 5.7(4) . . . . ?
C16 P3 C27 P1 -7.0(2) . . . . ?
C16 P3 C27 C28 -169.9(2) . . . . ?
C16 Si1 N1 C1 128.14(18) . . . . ?
C16 Si1 N1 C2 -64.5(3) . . . . ?
C16 Si1 N2 C1 -114.97(19) . . . . ?
C16 Si1 N2 C12 62.9(3) . . . . ?
C16 C17 C18 C19 -179.6(2) . . . . ?
C16 C17 C22 C21 -179.5(2) . . . . ?
C16 C17 C23 C24 179.2(2) . . . . ?
C17 C18 C19 C20 60.3(3) . . . . ?
C17 C18 C19 C25 -59.6(3) . . . . ?
C17 C23 C24 C25 59.5(3) . . . . ?
C17 C23 C24 C26 -60.5(3) . . . . ?
C18 C17 C22 C21 58.3(3) . . . . ?
C18 C17 C23 C24 -57.9(3) . . . . ?
C18 C19 C20 C21 -60.2(3) . . . . ?
C18 C19 C25 C24 59.8(3) . . . . ?
C19 C20 C21 C22 59.6(3) . . . . ?
C19 C20 C21 C26 -60.0(3) . . . . ?
C20 C19 C25 C24 -60.3(3) . . . . ?
C20 C21 C22 C17 -60.1(3) . . . . ?
C20 C21 C26 C24 59.6(3) . . . . ?
C22 C17 C18 C19 -58.0(3) . . . . ?
C22 C17 C23 C24 57.9(3) . . . . ?
C22 C21 C26 C24 -59.9(3) . . . . ?
C23 C17 C18 C19 57.9(3) . . . . ?
C23 C17 C22 C21 -58.1(3) . . . . ?
C23 C24 C25 C19 -59.8(3) . . . . ?
C23 C24 C26 C21 60.5(3) . . . . ?
C25 C19 C20 C21 59.8(3) . . . . ?
C25 C24 C26 C21 -59.5(3) . . . . ?
C26 C21 C22 C17 60.1(3) . . . . ?
C26 C24 C25 C19 60.3(3) . . . . ?
C27 P3 C16 Si1 14.85(19) . . . . ?
C27 P3 C16 C17 -173.8(2) . . . . ?
C27 C28 C29 C30 179.5(3) . . . . ?
C27 C28 C33 C32 179.2(2) . . . . ?
C27 C28 C34 C35 -179.7(2) . . . . ?
C28 C29 C30 C31 60.4(4) . . . . ?
C28 C29 C30 C36 -59.2(4) . . . . ?
C28 C34 C35 C36 60.7(4) . . . . ?
C28 C34 C35 C37 -59.7(3) . . . . ?
C29 C28 C33 C32 57.9(3) . . . . ?
C29 C28 C34 C35 -58.0(3) . . . . ?
C29 C30 C31 C32 -62.3(4) . . . . ?
C29 C30 C36 C35 61.3(4) . . . . ?
C30 C31 C32 C33 62.5(4) . . . . ?
C30 C31 C32 C37 -55.8(4) . . . . ?
C31 C30 C36 C35 -56.3(4) . . . . ?
C31 C32 C33 C28 -59.5(3) . . . . ?
C31 C32 C37 C35 55.2(4) . . . . ?
C33 C28 C29 C30 -58.6(4) . . . . ?
C33 C28 C34 C35 57.5(3) . . . . ?
C33 C32 C37 C35 -62.9(4) . . . . ?
C34 C28 C29 C30 56.5(4) . . . . ?
C34 C28 C33 C32 -57.3(3) . . . . ?
C34 C35 C36 C30 -61.2(4) . . . . ?
C34 C35 C37 C32 61.6(3) . . . . ?
C36 C30 C31 C32 56.3(4) . . . . ?
C36 C35 C37 C32 -56.2(4) . . . . ?
C37 C32 C33 C28 60.6(3) . . . . ?
C37 C35 C36 C30 56.7(4) . . . . ?
C38 C39 C40 C41 59.5(3) . . . . ?
C38 C39 C40 C47 -60.2(3) . . . . ?
C38 C44 C45 C46 -61.1(3) . . . . ?
C38 C44 C45 C47 59.1(3) . . . . ?
C39 C38 C43 C42 59.0(3) . . . . ?
C39 C38 C44 C45 -58.0(3) . . . . ?
C39 C40 C41 C42 -59.7(3) . . . . ?
C39 C40 C47 C45 60.1(3) . . . . ?
C40 C41 C42 C43 60.2(3) . . . . ?
C40 C41 C42 C46 -60.5(3) . . . . ?
C41 C40 C47 C45 -60.0(3) . . . . ?
C41 C42 C43 C38 -60.4(3) . . . . ?
C41 C42 C46 C45 60.3(3) . . . . ?
C43 C38 C39 C40 -58.1(3) . . . . ?
C43 C38 C44 C45 59.1(3) . . . . ?
C43 C42 C46 C45 -59.6(3) . . . . ?
C44 C38 C39 C40 58.5(3) . . . . ?
C44 C38 C43 C42 -58.3(3) . . . . ?
C44 C45 C46 C42 60.1(3) . . . . ?
C44 C45 C47 C40 -59.9(3) . . . . ?
C46 C42 C43 C38 59.8(3) . . . . ?
C46 C45 C47 C40 60.4(3) . . . . ?
C47 C40 C41 C42 60.2(3) . . . . ?
C47 C45 C46 C42 -60.2(3) . . . . ?
C48 C49 C50 C51 59.0(3) . . . . ?
C48 C49 C50 C56 -61.0(3) . . . . ?
C48 C54 C55 C56 59.3(3) . . . . ?
C48 C54 C55 C57 -61.0(3) . . . . ?
C49 C48 C53 C52 58.9(3) . . . . ?
C49 C48 C54 C55 -57.8(3) . . . . ?
C49 C50 C51 C52 -59.4(3) . . . . ?
C49 C50 C56 C55 60.7(4) . . . . ?
C50 C51 C52 C53 59.8(3) . . . . ?
C50 C51 C52 C57 -60.6(3) . . . . ?
C51 C50 C56 C55 -59.8(3) . . . . ?
C51 C52 C53 C48 -60.8(3) . . . . ?
C51 C52 C57 C55 60.5(3) . . . . ?
C53 C48 C49 C50 -57.9(3) . . . . ?
C53 C48 C54 C55 59.1(3) . . . . ?
C53 C52 C57 C55 -59.6(4) . . . . ?
C54 C48 C49 C50 59.1(3) . . . . ?
C54 C48 C53 C52 -58.3(3) . . . . ?
C54 C55 C56 C50 -60.4(3) . . . . ?
C54 C55 C57 C52 60.5(3) . . . . ?
C56 C50 C51 C52 60.4(3) . . . . ?
C56 C55 C57 C52 -60.1(3) . . . . ?
C57 C52 C53 C48 59.3(3) . . . . ?
C57 C55 C56 C50 59.9(3) . . . . ?
C58 C63 C62 C61 0.0 . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C59 C58 C63 C64 177.3(12) . . . . ?
C64 C63 C62 C61 -177.2(12) . . . . ?
C58A C59A C60A C61A 12(2) . . . . ?
C59A C58A C63A C62A 1(2) . . . . ?
C59A C58A C63A C64A 173.1(16) . . . . ?
C59A C60A C61A C62A -10(2) . . . . ?
C60A C61A C62A C63A 3(3) . . . . ?
C61A C62A C63A C58A 2(2) . . . . ?
C61A C62A C63A C64A -170.8(18) . . . . ?
C63A C58A C59A C60A -8(2) . . . . ?

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

data_221103_ly_wcf1102_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2223428'
loop_
_audit_author_name
_audit_author_address
'Chenfeng Wang'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H58 F N2 P Si'
_chemical_formula_sum            'C43 H58 F N2 P Si'
_chemical_formula_weight         680.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   26.734(2)
_cell_length_b                   26.734(2)
_cell_length_c                   10.4241(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7449.9(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      57.011
_cell_measurement_theta_min      2.876
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0791 after correction.
The Ratio of minimum to maximum transmission is 0.8928.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            75128
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.336
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19994259999999997
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4989
_reflns_number_total             8246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1036P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C17(H17), C24(H24), C25(H25), C29(H29), C32(H32), C34(H34)
1.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B),
 C18(H18A,H18B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B),
  C33(H33A,H33B)
1.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C20(H20), C21(H21), C22(H22), C23(H23), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42)
1.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.54645(3) 0.23192(3) 0.31662(7) 0.02307(19) Uani 1 1 d . . . . .
Si1 Si 0.49063(3) 0.28103(3) 0.21055(7) 0.02129(19) Uani 1 1 d . . . . .
F1 F 0.36812(7) 0.49892(8) 0.4557(2) 0.0545(6) Uani 1 1 d . . . . .
N1 N 0.45017(8) 0.23985(8) 0.1410(2) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.462033 0.209225 0.135249 0.029 Uiso 1 1 calc R U . . .
N2 N 0.51640(9) 0.32626(8) 0.1049(2) 0.0244(5) Uani 1 1 d . . . . .
C1 C 0.39894(11) 0.24541(11) 0.0882(3) 0.0281(7) Uani 1 1 d . . . . .
C2 C 0.39943(13) 0.22889(14) -0.0519(3) 0.0429(9) Uani 1 1 d . . . . .
H2A H 0.410427 0.193985 -0.057309 0.064 Uiso 1 1 calc R U . . .
H2B H 0.422504 0.250137 -0.100579 0.064 Uiso 1 1 calc R U . . .
H2C H 0.365691 0.231946 -0.087791 0.064 Uiso 1 1 calc R U . . .
C3 C 0.36256(11) 0.21273(13) 0.1634(3) 0.0370(8) Uani 1 1 d . . . . .
H3A H 0.329185 0.215103 0.124988 0.056 Uiso 1 1 calc R U . . .
H3B H 0.361169 0.224201 0.252646 0.056 Uiso 1 1 calc R U . . .
H3C H 0.373927 0.177897 0.161013 0.056 Uiso 1 1 calc R U . . .
C4 C 0.38250(12) 0.29983(12) 0.0975(4) 0.0416(8) Uani 1 1 d . . . . .
H4A H 0.348901 0.303431 0.061053 0.062 Uiso 1 1 calc R U . . .
H4B H 0.405969 0.320968 0.049805 0.062 Uiso 1 1 calc R U . . .
H4C H 0.382037 0.310124 0.187751 0.062 Uiso 1 1 calc R U . . .
C5 C 0.50220(13) 0.33992(13) -0.1267(3) 0.0411(8) Uani 1 1 d . . . . .
H5A H 0.493579 0.374910 -0.109472 0.062 Uiso 1 1 calc R U . . .
H5B H 0.471815 0.319434 -0.124044 0.062 Uiso 1 1 calc R U . . .
H5C H 0.517590 0.337277 -0.211758 0.062 Uiso 1 1 calc R U . . .
C6 C 0.53897(11) 0.32144(11) -0.0252(3) 0.0274(7) Uani 1 1 d . . . . .
C7 C 0.55200(13) 0.26688(11) -0.0482(3) 0.0367(8) Uani 1 1 d . . . . .
H7A H 0.568546 0.263452 -0.131626 0.055 Uiso 1 1 calc R U . . .
H7B H 0.521340 0.246786 -0.047448 0.055 Uiso 1 1 calc R U . . .
H7C H 0.574521 0.255192 0.019654 0.055 Uiso 1 1 calc R U . . .
C8 C 0.58700(12) 0.35294(12) -0.0348(3) 0.0373(8) Uani 1 1 d . . . . .
H8A H 0.611172 0.341383 0.029342 0.056 Uiso 1 1 calc R U . . .
H8B H 0.579001 0.388190 -0.019158 0.056 Uiso 1 1 calc R U . . .
H8C H 0.601413 0.349308 -0.120756 0.056 Uiso 1 1 calc R U . . .
C9 C 0.61584(11) 0.30869(11) 0.2844(3) 0.0301(7) Uani 1 1 d . . . . .
H9A H 0.627377 0.287727 0.211874 0.036 Uiso 1 1 calc R U . . .
H9B H 0.588656 0.330575 0.252592 0.036 Uiso 1 1 calc R U . . .
C10 C 0.65958(11) 0.34134(12) 0.3319(3) 0.0345(7) Uani 1 1 d . . . . .
H10 H 0.671674 0.363057 0.260243 0.041 Uiso 1 1 calc R U . . .
C11 C 0.70230(11) 0.30787(13) 0.3781(3) 0.0396(8) Uani 1 1 d . . . . .
H11A H 0.730405 0.328693 0.409299 0.048 Uiso 1 1 calc R U . . .
H11B H 0.714571 0.286903 0.306446 0.048 Uiso 1 1 calc R U . . .
C12 C 0.68291(11) 0.27452(13) 0.4869(3) 0.0381(8) Uani 1 1 d . . . . .
H12 H 0.710658 0.252505 0.517670 0.046 Uiso 1 1 calc R U . . .
C13 C 0.64002(11) 0.24192(11) 0.4373(3) 0.0321(7) Uani 1 1 d . . . . .
H13A H 0.628667 0.219238 0.506527 0.039 Uiso 1 1 calc R U . . .
H13B H 0.652080 0.221108 0.365118 0.039 Uiso 1 1 calc R U . . .
C14 C 0.64092(12) 0.37408(12) 0.4418(3) 0.0373(8) Uani 1 1 d . . . . .
H14A H 0.613361 0.395763 0.411239 0.045 Uiso 1 1 calc R U . . .
H14B H 0.668388 0.395824 0.472589 0.045 Uiso 1 1 calc R U . . .
C15 C 0.59533(10) 0.27467(10) 0.3915(3) 0.0257(6) Uani 1 1 d . . . . .
C16 C 0.57863(10) 0.30802(11) 0.5036(3) 0.0277(6) Uani 1 1 d . . . . .
H16A H 0.566421 0.286762 0.574813 0.033 Uiso 1 1 calc R U . . .
H16B H 0.550689 0.329692 0.475422 0.033 Uiso 1 1 calc R U . . .
C17 C 0.62233(12) 0.34094(12) 0.5516(3) 0.0348(7) Uani 1 1 d . . . . .
H17 H 0.610679 0.362379 0.624343 0.042 Uiso 1 1 calc R U . . .
C18 C 0.66485(12) 0.30700(13) 0.5972(3) 0.0416(8) Uani 1 1 d . . . . .
H18A H 0.692859 0.327662 0.629624 0.050 Uiso 1 1 calc R U . . .
H18B H 0.652920 0.285509 0.668234 0.050 Uiso 1 1 calc R U . . .
C19 C 0.44900(10) 0.31823(11) 0.4401(3) 0.0243(6) Uani 1 1 d . . . . .
C20 C 0.44528(12) 0.35359(12) 0.5457(3) 0.0327(7) Uani 1 1 d . . . . .
H20 H 0.467908 0.380946 0.550048 0.039 Uiso 1 1 calc R U . . .
C21 C 0.41041(14) 0.34815(14) 0.6369(3) 0.0443(9) Uani 1 1 d . . . . .
H21 H 0.409379 0.370535 0.707615 0.053 Uiso 1 1 calc R U . . .
C22 C 0.37410(13) 0.30775(15) 0.6271(3) 0.0472(10) Uani 1 1 d . . . . .
H22 H 0.344594 0.308524 0.677824 0.057 Uiso 1 1 calc R U . . .
C23 C 0.38217(12) 0.26951(13) 0.5468(3) 0.0391(8) Uani 1 1 d . . . . .
H23 H 0.357327 0.244330 0.538202 0.047 Uiso 1 1 calc R U . . .
C24 C 0.43012(10) 0.26538(11) 0.4691(3) 0.0269(6) Uani 1 1 d . . . . .
H24 H 0.421457 0.249308 0.385338 0.032 Uiso 1 1 calc R U . . .
C25 C 0.47000(10) 0.23056(11) 0.5385(3) 0.0247(6) Uani 1 1 d . . . . .
H25 H 0.491126 0.252569 0.594020 0.030 Uiso 1 1 calc R U . . .
C26 C 0.50623(11) 0.20102(10) 0.4475(3) 0.0248(6) Uani 1 1 d . . . . .
C27 C 0.47763(11) 0.15967(11) 0.3756(3) 0.0286(7) Uani 1 1 d . . . . .
H27A H 0.452212 0.175250 0.319272 0.034 Uiso 1 1 calc R U . . .
H27B H 0.501295 0.140981 0.320472 0.034 Uiso 1 1 calc R U . . .
C28 C 0.54425(11) 0.17393(10) 0.5363(3) 0.0274(6) Uani 1 1 d . . . . .
H28A H 0.569152 0.156209 0.482663 0.033 Uiso 1 1 calc R U . . .
H28B H 0.562314 0.199162 0.588105 0.033 Uiso 1 1 calc R U . . .
C29 C 0.44407(11) 0.19195(11) 0.6275(3) 0.0292(7) Uani 1 1 d . . . . .
H29 H 0.419981 0.209970 0.684569 0.035 Uiso 1 1 calc R U . . .
C30 C 0.48333(12) 0.16508(12) 0.7119(3) 0.0322(7) Uani 1 1 d . . . . .
H30A H 0.502021 0.189943 0.763438 0.039 Uiso 1 1 calc R U . . .
H30B H 0.466408 0.141729 0.771452 0.039 Uiso 1 1 calc R U . . .
C31 C 0.41558(12) 0.15268(12) 0.5505(3) 0.0354(8) Uani 1 1 d . . . . .
H31A H 0.398036 0.129627 0.609649 0.043 Uiso 1 1 calc R U . . .
H31B H 0.390213 0.169240 0.495876 0.043 Uiso 1 1 calc R U . . .
C32 C 0.51923(12) 0.13640(11) 0.6262(3) 0.0325(7) Uani 1 1 d . . . . .
H32 H 0.545245 0.119676 0.680115 0.039 Uiso 1 1 calc R U . . .
C33 C 0.49086(13) 0.09694(12) 0.5484(3) 0.0376(8) Uani 1 1 d . . . . .
H33A H 0.514414 0.078287 0.492848 0.045 Uiso 1 1 calc R U . . .
H33B H 0.474424 0.072851 0.606896 0.045 Uiso 1 1 calc R U . . .
C34 C 0.45183(12) 0.12320(11) 0.4666(3) 0.0339(7) Uani 1 1 d . . . . .
H34 H 0.432856 0.097819 0.415645 0.041 Uiso 1 1 calc R U . . .
C35 C 0.46708(10) 0.33021(10) 0.3225(3) 0.0228(6) Uani 1 1 d . . . . .
C36 C 0.48294(10) 0.37855(10) 0.2690(3) 0.0243(6) Uani 1 1 d . . . . .
C37 C 0.50662(10) 0.37308(10) 0.1540(3) 0.0246(6) Uani 1 1 d . . . . .
H37 H 0.516497 0.401921 0.107237 0.030 Uiso 1 1 calc R U . . .
C38 C 0.50446(12) 0.46855(11) 0.2983(3) 0.0333(7) Uani 1 1 d . . . . .
H38 H 0.536621 0.461726 0.263734 0.040 Uiso 1 1 calc R U . . .
C39 C 0.49218(14) 0.51756(12) 0.3317(3) 0.0403(8) Uani 1 1 d . . . . .
H39 H 0.515609 0.543710 0.317639 0.048 Uiso 1 1 calc R U . . .
C40 C 0.44631(13) 0.52822(12) 0.3851(3) 0.0388(8) Uani 1 1 d . . . . .
H40 H 0.437474 0.561374 0.408834 0.047 Uiso 1 1 calc R U . . .
C41 C 0.41412(12) 0.48937(12) 0.4024(3) 0.0336(7) Uani 1 1 d . . . . .
C42 C 0.42393(11) 0.44096(11) 0.3682(3) 0.0291(7) Uani 1 1 d . . . . .
H42 H 0.399597 0.415515 0.380663 0.035 Uiso 1 1 calc R U . . .
C43 C 0.47090(11) 0.42965(10) 0.3142(3) 0.0253(6) Uani 1 1 d . . . . .


_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 2.2744(10) . ?
P1 C15 1.903(3) . ?
P1 C26 1.924(3) . ?
Si1 N1 1.705(2) . ?
Si1 N2 1.775(2) . ?
Si1 C35 1.867(3) . ?
F1 C41 1.374(4) . ?
N1 H1 0.8800 . ?
N1 C1 1.484(4) . ?
N2 C6 1.490(3) . ?
N2 C37 1.377(4) . ?
C1 C2 1.525(4) . ?
C1 C3 1.525(4) . ?
C1 C4 1.523(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.526(4) . ?
C6 C7 1.519(4) . ?
C6 C8 1.539(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.541(4) . ?
C9 C15 1.541(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.529(4) . ?
C10 C14 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.530(4) . ?
C12 C18 1.520(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C15 1.556(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C17 1.531(4) . ?
C15 C16 1.536(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.546(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.530(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.454(4) . ?
C19 C24 1.530(4) . ?
C19 C35 1.356(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.339(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.456(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.339(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.521(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.590(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.569(4) . ?
C25 C29 1.552(4) . ?
C26 C27 1.539(4) . ?
C26 C28 1.554(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C34 1.525(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C32 1.527(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.546(4) . ?
C29 C31 1.526(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C32 1.519(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C34 1.525(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.531(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(4) . ?
C34 H34 1.0000 . ?
C35 C36 1.470(4) . ?
C36 C37 1.363(4) . ?
C36 C43 1.481(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.395(4) . ?
C38 C43 1.383(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.361(5) . ?
C41 C42 1.368(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.409(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 P1 Si1 107.65(9) . . ?
C15 P1 C26 110.53(12) . . ?
C26 P1 Si1 103.06(9) . . ?
N1 Si1 P1 104.50(8) . . ?
N1 Si1 N2 114.97(11) . . ?
N1 Si1 C35 120.43(12) . . ?
N2 Si1 P1 116.12(8) . . ?
N2 Si1 C35 92.23(12) . . ?
C35 Si1 P1 108.89(9) . . ?
Si1 N1 H1 113.6 . . ?
C1 N1 Si1 132.75(19) . . ?
C1 N1 H1 113.6 . . ?
C6 N2 Si1 131.53(19) . . ?
C37 N2 Si1 108.34(18) . . ?
C37 N2 C6 119.6(2) . . ?
N1 C1 C2 108.6(2) . . ?
N1 C1 C3 109.9(2) . . ?
N1 C1 C4 109.8(2) . . ?
C3 C1 C2 109.4(3) . . ?
C4 C1 C2 109.9(3) . . ?
C4 C1 C3 109.3(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N2 C6 C5 110.0(2) . . ?
N2 C6 C7 108.6(2) . . ?
N2 C6 C8 110.5(2) . . ?
C5 C6 C8 108.4(2) . . ?
C7 C6 C5 110.4(3) . . ?
C7 C6 C8 108.9(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C10 C9 C15 111.8(2) . . ?
C15 C9 H9A 109.3 . . ?
C15 C9 H9B 109.3 . . ?
C9 C10 H10 109.5 . . ?
C11 C10 C9 109.7(3) . . ?
C11 C10 H10 109.5 . . ?
C14 C10 C9 108.6(2) . . ?
C14 C10 H10 109.5 . . ?
C14 C10 C11 110.1(3) . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C10 C11 C12 108.7(2) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12 109.2 . . ?
C13 C12 C11 109.6(3) . . ?
C13 C12 H12 109.2 . . ?
C18 C12 C11 109.6(3) . . ?
C18 C12 H12 109.2 . . ?
C18 C12 C13 110.1(3) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C15 111.0(2) . . ?
H13A C13 H13B 108.0 . . ?
C15 C13 H13A 109.4 . . ?
C15 C13 H13B 109.4 . . ?
C10 C14 H14A 109.7 . . ?
C10 C14 H14B 109.7 . . ?
C10 C14 C17 109.6(3) . . ?
H14A C14 H14B 108.2 . . ?
C17 C14 H14A 109.7 . . ?
C17 C14 H14B 109.7 . . ?
C9 C15 P1 107.54(19) . . ?
C9 C15 C13 106.3(2) . . ?
C13 C15 P1 108.36(19) . . ?
C16 C15 P1 117.45(19) . . ?
C16 C15 C9 108.2(2) . . ?
C16 C15 C13 108.4(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.9(2) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C14 C17 C16 109.4(3) . . ?
C14 C17 H17 109.6 . . ?
C16 C17 H17 109.6 . . ?
C18 C17 C14 109.5(3) . . ?
C18 C17 C16 108.9(3) . . ?
C18 C17 H17 109.6 . . ?
C12 C18 C17 109.9(3) . . ?
C12 C18 H18A 109.7 . . ?
C12 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C24 115.4(2) . . ?
C35 C19 C20 123.7(3) . . ?
C35 C19 C24 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 H24 107.5 . . ?
C19 C24 C25 114.2(2) . . ?
C23 C24 C19 108.4(2) . . ?
C23 C24 H24 107.5 . . ?
C23 C24 C25 111.4(2) . . ?
C25 C24 H24 107.5 . . ?
C24 C25 H25 107.3 . . ?
C26 C25 C24 115.7(2) . . ?
C26 C25 H25 107.3 . . ?
C29 C25 C24 111.2(2) . . ?
C29 C25 H25 107.3 . . ?
C29 C25 C26 107.6(2) . . ?
C25 C26 P1 123.90(19) . . ?
C27 C26 P1 103.94(18) . . ?
C27 C26 C25 110.4(2) . . ?
C27 C26 C28 106.3(2) . . ?
C28 C26 P1 104.90(19) . . ?
C28 C26 C25 106.2(2) . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C34 C27 C26 112.4(2) . . ?
C34 C27 H27A 109.1 . . ?
C34 C27 H27B 109.1 . . ?
C26 C28 H28A 109.1 . . ?
C26 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C32 C28 C26 112.7(2) . . ?
C32 C28 H28A 109.1 . . ?
C32 C28 H28B 109.1 . . ?
C25 C29 H29 108.8 . . ?
C30 C29 C25 110.2(2) . . ?
C30 C29 H29 108.8 . . ?
C31 C29 C25 111.5(2) . . ?
C31 C29 H29 108.8 . . ?
C31 C29 C30 108.6(2) . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C30 C29 109.2(2) . . ?
C32 C30 H30A 109.8 . . ?
C32 C30 H30B 109.8 . . ?
C29 C31 H31A 109.7 . . ?
C29 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C34 C31 C29 109.9(3) . . ?
C34 C31 H31A 109.7 . . ?
C34 C31 H31B 109.7 . . ?
C28 C32 H32 109.5 . . ?
C28 C32 C33 110.2(3) . . ?
C30 C32 C28 107.8(2) . . ?
C30 C32 H32 109.5 . . ?
C30 C32 C33 110.3(3) . . ?
C33 C32 H32 109.5 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 C32 108.6(3) . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C27 C34 H34 109.4 . . ?
C31 C34 C27 108.3(2) . . ?
C31 C34 H34 109.4 . . ?
C33 C34 C27 109.5(3) . . ?
C33 C34 C31 110.7(3) . . ?
C33 C34 H34 109.4 . . ?
C19 C35 Si1 121.3(2) . . ?
C19 C35 C36 130.8(3) . . ?
C36 C35 Si1 106.53(19) . . ?
C35 C36 C43 128.9(3) . . ?
C37 C36 C35 111.9(2) . . ?
C37 C36 C43 118.7(3) . . ?
N2 C37 H37 119.6 . . ?
C36 C37 N2 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 H38 119.2 . . ?
C43 C38 H38 119.2 . . ?
C43 C38 C39 121.6(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 121.3 . . ?
C41 C40 C39 117.3(3) . . ?
C41 C40 H40 121.3 . . ?
C40 C41 F1 118.6(3) . . ?
C40 C41 C42 124.5(3) . . ?
C42 C41 F1 116.9(3) . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.5(3) . . ?
C43 C42 H42 120.7 . . ?
C38 C43 C36 121.0(3) . . ?
C38 C43 C42 117.7(3) . . ?
C42 C43 C36 121.3(3) . . ?

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
P1 Si1 N1 C1 161.4(2) . . . . ?
P1 Si1 N2 C6 75.8(3) . . . . ?
P1 Si1 N2 C37 -112.75(17) . . . . ?
P1 Si1 C35 C19 -50.9(2) . . . . ?
P1 Si1 C35 C36 116.91(17) . . . . ?
P1 C15 C16 C17 -179.0(2) . . . . ?
P1 C26 C27 C34 167.7(2) . . . . ?
P1 C26 C28 C32 -165.4(2) . . . . ?
Si1 N1 C1 C2 122.3(3) . . . . ?
Si1 N1 C1 C3 -118.0(3) . . . . ?
Si1 N1 C1 C4 2.2(4) . . . . ?
Si1 N2 C6 C5 104.3(3) . . . . ?
Si1 N2 C6 C7 -16.7(4) . . . . ?
Si1 N2 C6 C8 -136.1(2) . . . . ?
Si1 N2 C37 C36 2.9(3) . . . . ?
Si1 C35 C36 C37 3.5(3) . . . . ?
Si1 C35 C36 C43 174.9(2) . . . . ?
F1 C41 C42 C43 -179.5(3) . . . . ?
N1 Si1 N2 C6 -46.6(3) . . . . ?
N1 Si1 N2 C37 124.84(19) . . . . ?
N1 Si1 C35 C19 69.6(3) . . . . ?
N1 Si1 C35 C36 -122.57(19) . . . . ?
N2 Si1 N1 C1 -70.1(3) . . . . ?
N2 Si1 C35 C19 -169.5(2) . . . . ?
N2 Si1 C35 C36 -1.72(19) . . . . ?
C6 N2 C37 C36 175.6(3) . . . . ?
C9 C10 C11 C12 -59.2(3) . . . . ?
C9 C10 C14 C17 60.5(3) . . . . ?
C9 C15 C16 C17 -57.1(3) . . . . ?
C10 C9 C15 P1 -174.3(2) . . . . ?
C10 C9 C15 C13 -58.4(3) . . . . ?
C10 C9 C15 C16 57.9(3) . . . . ?
C10 C11 C12 C13 60.4(3) . . . . ?
C10 C11 C12 C18 -60.4(3) . . . . ?
C10 C14 C17 C16 -60.7(3) . . . . ?
C10 C14 C17 C18 58.6(3) . . . . ?
C11 C10 C14 C17 -59.6(3) . . . . ?
C11 C12 C13 C15 -61.9(3) . . . . ?
C11 C12 C18 C17 60.4(3) . . . . ?
C12 C13 C15 P1 174.5(2) . . . . ?
C12 C13 C15 C9 59.2(3) . . . . ?
C12 C13 C15 C16 -57.0(3) . . . . ?
C13 C12 C18 C17 -60.1(4) . . . . ?
C13 C15 C16 C17 57.8(3) . . . . ?
C14 C10 C11 C12 60.2(3) . . . . ?
C14 C17 C18 C12 -59.3(3) . . . . ?
C15 C9 C10 C11 60.3(3) . . . . ?
C15 C9 C10 C14 -60.0(3) . . . . ?
C15 C16 C17 C14 59.6(3) . . . . ?
C15 C16 C17 C18 -60.2(3) . . . . ?
C16 C17 C18 C12 60.3(3) . . . . ?
C18 C12 C13 C15 58.7(3) . . . . ?
C19 C20 C21 C22 -3.1(5) . . . . ?
C19 C24 C25 C26 -87.5(3) . . . . ?
C19 C24 C25 C29 149.3(2) . . . . ?
C19 C35 C36 C37 169.7(3) . . . . ?
C19 C35 C36 C43 -18.9(5) . . . . ?
C20 C19 C24 C23 41.3(3) . . . . ?
C20 C19 C24 C25 -83.5(3) . . . . ?
C20 C19 C35 Si1 159.4(2) . . . . ?
C20 C19 C35 C36 -5.1(5) . . . . ?
C20 C21 C22 C23 16.0(5) . . . . ?
C21 C22 C23 C24 3.3(5) . . . . ?
C22 C23 C24 C19 -30.7(4) . . . . ?
C22 C23 C24 C25 95.7(3) . . . . ?
C23 C24 C25 C26 149.2(3) . . . . ?
C23 C24 C25 C29 26.1(3) . . . . ?
C24 C19 C20 C21 -27.1(4) . . . . ?
C24 C19 C35 Si1 -21.5(4) . . . . ?
C24 C19 C35 C36 174.0(3) . . . . ?
C24 C25 C26 P1 53.8(3) . . . . ?
C24 C25 C26 C27 -70.2(3) . . . . ?
C24 C25 C26 C28 175.0(2) . . . . ?
C24 C25 C29 C30 -169.9(2) . . . . ?
C24 C25 C29 C31 69.5(3) . . . . ?
C25 C26 C27 C34 -57.4(3) . . . . ?
C25 C26 C28 C32 61.9(3) . . . . ?
C25 C29 C30 C32 -62.3(3) . . . . ?
C25 C29 C31 C34 62.2(3) . . . . ?
C26 C25 C29 C30 62.4(3) . . . . ?
C26 C25 C29 C31 -58.2(3) . . . . ?
C26 C27 C34 C31 58.8(3) . . . . ?
C26 C27 C34 C33 -62.0(3) . . . . ?
C26 C28 C32 C30 -61.7(3) . . . . ?
C26 C28 C32 C33 58.6(3) . . . . ?
C27 C26 C28 C32 -55.7(3) . . . . ?
C28 C26 C27 C34 57.3(3) . . . . ?
C28 C32 C33 C34 -59.1(3) . . . . ?
C29 C25 C26 P1 178.91(19) . . . . ?
C29 C25 C26 C27 54.8(3) . . . . ?
C29 C25 C26 C28 -60.0(3) . . . . ?
C29 C30 C32 C28 59.4(3) . . . . ?
C29 C30 C32 C33 -60.9(3) . . . . ?
C29 C31 C34 C27 -60.1(3) . . . . ?
C29 C31 C34 C33 59.9(3) . . . . ?
C30 C29 C31 C34 -59.4(3) . . . . ?
C30 C32 C33 C34 59.8(3) . . . . ?
C31 C29 C30 C32 60.1(3) . . . . ?
C32 C33 C34 C27 60.4(3) . . . . ?
C32 C33 C34 C31 -58.9(3) . . . . ?
C35 Si1 N1 C1 38.8(3) . . . . ?
C35 Si1 N2 C6 -171.9(3) . . . . ?
C35 Si1 N2 C37 -0.4(2) . . . . ?
C35 C19 C20 C21 152.0(3) . . . . ?
C35 C19 C24 C23 -137.8(3) . . . . ?
C35 C19 C24 C25 97.4(3) . . . . ?
C35 C36 C37 N2 -4.4(4) . . . . ?
C35 C36 C43 C38 148.7(3) . . . . ?
C35 C36 C43 C42 -34.9(4) . . . . ?
C37 N2 C6 C5 -66.4(3) . . . . ?
C37 N2 C6 C7 172.6(3) . . . . ?
C37 N2 C6 C8 53.2(3) . . . . ?
C37 C36 C43 C38 -40.4(4) . . . . ?
C37 C36 C43 C42 136.0(3) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C39 C38 C43 C36 175.2(3) . . . . ?
C39 C38 C43 C42 -1.3(5) . . . . ?
C39 C40 C41 F1 179.8(3) . . . . ?
C39 C40 C41 C42 -1.3(5) . . . . ?
C40 C41 C42 C43 1.7(5) . . . . ?
C41 C42 C43 C36 -176.8(3) . . . . ?
C41 C42 C43 C38 -0.3(4) . . . . ?
C43 C36 C37 N2 -176.8(2) . . . . ?
C43 C38 C39 C40 1.7(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.759 120 6 ' '
2 0.750 0.750 0.241 120 6 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
