#------------------------------------------------------------------------------
#$Date: 2020-05-31 02:11:11 +0300 (Sun, 31 May 2020) $
#$Revision: 252504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/84/4038437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4038437
loop_
_publ_author_name
'Beer, Henrik'
'Bresien, Jonas'
'Michalik, Dirk'
'Rölke, Anne-Kristin'
'Schulz, Axel'
'Villinger, Alexander'
'Wustrack, Ronald'
_publ_section_title
;
 Heterocyclopentanediyls vs Heterocyclopentadienes: A Question of Silyl
 Group Migration.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00460
_journal_year                    2020
_chemical_formula_moiety         'C23 H63 N3 P2 Si8'
_chemical_formula_sum            'C23 H63 N3 P2 Si8'
_chemical_formula_weight         668.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.445(3)
_cell_length_b                   16.110(4)
_cell_length_c                   16.603(4)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.20
_cell_volume                     4131.1(16)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.1565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            7186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_min         1.761
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.746156
_exptl_absorpt_correction_T_min  0.682992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0496
_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)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3869
_reflns_number_total             7186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00460_si_003.cif
_cod_data_source_block           is_hm009
_cod_database_code               4038437
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.965
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'
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 0.45311(10) 0.40426(9) 0.53197(8) 0.0424(4) Uani 1 1 d . . . . .
P2 P 0.48580(9) 0.51418(9) 0.39974(8) 0.0394(3) Uani 1 1 d . . . . .
N1 N 0.4371(2) 0.4276(2) 0.4316(2) 0.0256(8) Uani 1 1 d . . . . .
N2 N 0.5297(2) 0.5428(2) 0.4833(2) 0.0336(10) Uani 1 1 d . . . . .
C1 C 0.5159(3) 0.4951(3) 0.5500(3) 0.0269(10) Uani 1 1 d . . . . .
Si1 Si 0.36477(7) 0.36591(7) 0.36973(7) 0.0215(3) Uani 1 1 d . . . . .
Si2 Si 0.22914(8) 0.37317(8) 0.43495(8) 0.0295(3) Uani 1 1 d . . . . .
Si3 Si 0.41881(8) 0.22899(8) 0.36215(8) 0.0257(3) Uani 1 1 d . . . . .
Si4 Si 0.35489(8) 0.42928(8) 0.24075(7) 0.0237(3) Uani 1 1 d . . . . .
Si5 Si 0.62860(7) 0.60914(7) 0.59761(7) 0.0181(2) Uani 1 1 d . . . . .
Si6 Si 0.73005(8) 0.55629(8) 0.50204(8) 0.0252(3) Uani 1 1 d . . . . .
Si7 Si 0.53897(8) 0.72062(8) 0.55343(8) 0.0291(3) Uani 1 1 d . . . . .
Si8 Si 0.71364(9) 0.66711(9) 0.70226(8) 0.0324(3) Uani 1 1 d . . . . .
N3 N 0.5554(2) 0.5224(2) 0.6190(2) 0.0204(8) Uani 1 1 d . . . . .
C2 C 0.2154(4) 0.4832(3) 0.4714(4) 0.068(2) Uani 1 1 d . . . . .
H2A H 0.2295 0.5218 0.4277 0.102 Uiso 1 1 calc R U . . .
H2B H 0.2543 0.4932 0.5171 0.102 Uiso 1 1 calc R U . . .
H2C H 0.1554 0.4919 0.4884 0.102 Uiso 1 1 calc R U . . .
C3 C 0.2226(3) 0.3020(3) 0.5240(3) 0.0389(13) Uani 1 1 d . . . . .
H3A H 0.1670 0.3100 0.5513 0.058 Uiso 1 1 calc R U . . .
H3B H 0.2699 0.3146 0.5614 0.058 Uiso 1 1 calc R U . . .
H3C H 0.2275 0.2443 0.5058 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1416(3) 0.3448(4) 0.3639(3) 0.0527(16) Uani 1 1 d . . . . .
H4A H 0.1382 0.3865 0.3210 0.079 Uiso 1 1 calc R U . . .
H4B H 0.0864 0.3426 0.3928 0.079 Uiso 1 1 calc R U . . .
H4C H 0.1540 0.2904 0.3403 0.079 Uiso 1 1 calc R U . . .
C5 C 0.4452(3) 0.1861(3) 0.4641(3) 0.0407(13) Uani 1 1 d . . . . .
H5A H 0.4644 0.1284 0.4587 0.061 Uiso 1 1 calc R U . . .
H5B H 0.3935 0.1883 0.4983 0.061 Uiso 1 1 calc R U . . .
H5C H 0.4914 0.2192 0.4886 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3332(3) 0.1619(3) 0.3168(3) 0.0471(15) Uani 1 1 d . . . . .
H6A H 0.3214 0.1803 0.2617 0.071 Uiso 1 1 calc R U . . .
H6B H 0.2802 0.1660 0.3490 0.071 Uiso 1 1 calc R U . . .
H6C H 0.3531 0.1041 0.3161 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5183(3) 0.2253(3) 0.2979(4) 0.0522(16) Uani 1 1 d . . . . .
H7A H 0.5025 0.2360 0.2417 0.078 Uiso 1 1 calc R U . . .
H7B H 0.5451 0.1704 0.3023 0.078 Uiso 1 1 calc R U . . .
H7C H 0.5593 0.2678 0.3162 0.078 Uiso 1 1 calc R U . . .
C8 C 0.2872(3) 0.3584(3) 0.1773(3) 0.0370(12) Uani 1 1 d . . . . .
H8A H 0.2812 0.3820 0.1231 0.056 Uiso 1 1 calc R U . . .
H8B H 0.2298 0.3522 0.2017 0.056 Uiso 1 1 calc R U . . .
H8C H 0.3152 0.3039 0.1737 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4620(3) 0.4442(3) 0.1897(3) 0.0346(12) Uani 1 1 d . . . . .
H9A H 0.4932 0.3913 0.1883 0.052 Uiso 1 1 calc R U . . .
H9B H 0.4962 0.4852 0.2197 0.052 Uiso 1 1 calc R U . . .
H9C H 0.4526 0.4641 0.1346 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3006(3) 0.5325(3) 0.2466(3) 0.0377(12) Uani 1 1 d . . . . .
H10A H 0.2941 0.5553 0.1922 0.056 Uiso 1 1 calc R U . . .
H10B H 0.3358 0.5703 0.2793 0.056 Uiso 1 1 calc R U . . .
H10C H 0.2434 0.5261 0.2713 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5348(3) 0.4795(3) 0.6971(3) 0.0242(10) Uani 1 1 d . . . . .
C12 C 0.5671(3) 0.5328(3) 0.7680(3) 0.0423(14) Uani 1 1 d . . . . .
H12A H 0.6299 0.5401 0.7638 0.063 Uiso 1 1 calc R U . . .
H12B H 0.5532 0.5049 0.8189 0.063 Uiso 1 1 calc R U . . .
H12C H 0.5387 0.5871 0.7665 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4370(3) 0.4731(3) 0.7100(3) 0.0320(11) Uani 1 1 d . . . . .
H13A H 0.4103 0.5276 0.7013 0.048 Uiso 1 1 calc R U . . .
H13B H 0.4253 0.4546 0.7652 0.048 Uiso 1 1 calc R U . . .
H13C H 0.4126 0.4330 0.6719 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5782(3) 0.3960(3) 0.7003(3) 0.0410(13) Uani 1 1 d . . . . .
H14A H 0.5567 0.3613 0.6561 0.061 Uiso 1 1 calc R U . . .
H14B H 0.5652 0.3692 0.7519 0.061 Uiso 1 1 calc R U . . .
H14C H 0.6410 0.4031 0.6949 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7115(3) 0.4419(3) 0.4871(3) 0.0403(13) Uani 1 1 d . . . . .
H15A H 0.6605 0.4335 0.4529 0.060 Uiso 1 1 calc R U . . .
H15B H 0.7020 0.4153 0.5394 0.060 Uiso 1 1 calc R U . . .
H15C H 0.7624 0.4172 0.4611 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7255(3) 0.6116(3) 0.4022(3) 0.0362(12) Uani 1 1 d . . . . .
H16A H 0.7675 0.5866 0.3652 0.054 Uiso 1 1 calc R U . . .
H16B H 0.7395 0.6704 0.4100 0.054 Uiso 1 1 calc R U . . .
H16C H 0.6672 0.6065 0.3796 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8470(3) 0.5637(4) 0.5354(4) 0.0503(15) Uani 1 1 d . . . . .
H17A H 0.8846 0.5411 0.4932 0.075 Uiso 1 1 calc R U . . .
H17B H 0.8550 0.5319 0.5851 0.075 Uiso 1 1 calc R U . . .
H17C H 0.8620 0.6220 0.5450 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5294(3) 0.7374(3) 0.4430(3) 0.0465(14) Uani 1 1 d . . . . .
H18A H 0.5869 0.7343 0.4183 0.070 Uiso 1 1 calc R U . . .
H18B H 0.5041 0.7922 0.4327 0.070 Uiso 1 1 calc R U . . .
H18C H 0.4921 0.6944 0.4197 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5730(4) 0.8261(3) 0.5916(4) 0.0628(18) Uani 1 1 d . . . . .
H19A H 0.6233 0.8455 0.5609 0.094 Uiso 1 1 calc R U . . .
H19B H 0.5883 0.8221 0.6488 0.094 Uiso 1 1 calc R U . . .
H19C H 0.5251 0.8654 0.5850 0.094 Uiso 1 1 calc R U . . .
C20 C 0.4299(3) 0.7002(4) 0.5979(4) 0.0581(18) Uani 1 1 d . . . . .
H20A H 0.3886 0.7414 0.5777 0.087 Uiso 1 1 calc R U . . .
H20B H 0.4334 0.7040 0.6567 0.087 Uiso 1 1 calc R U . . .
H20C H 0.4106 0.6444 0.5825 0.087 Uiso 1 1 calc R U . . .
C21 C 0.7775(3) 0.7481(3) 0.6440(3) 0.0459(14) Uani 1 1 d . . . . .
H21A H 0.7703 0.7385 0.5860 0.069 Uiso 1 1 calc R U . . .
H21B H 0.8389 0.7439 0.6581 0.069 Uiso 1 1 calc R U . . .
H21C H 0.7561 0.8036 0.6577 0.069 Uiso 1 1 calc R U . . .
C22 C 0.6554(4) 0.7244(4) 0.7849(3) 0.0553(16) Uani 1 1 d . . . . .
H22A H 0.5996 0.7445 0.7648 0.083 Uiso 1 1 calc R U . . .
H22B H 0.6906 0.7716 0.8025 0.083 Uiso 1 1 calc R U . . .
H22C H 0.6458 0.6868 0.8305 0.083 Uiso 1 1 calc R U . . .
C23 C 0.7948(3) 0.5960(3) 0.7519(3) 0.0483(15) Uani 1 1 d . . . . .
H23A H 0.8334 0.5727 0.7109 0.072 Uiso 1 1 calc R U . . .
H23B H 0.7642 0.5509 0.7795 0.072 Uiso 1 1 calc R U . . .
H23C H 0.8289 0.6275 0.7912 0.072 Uiso 1 1 calc R U . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C1 93.47(19) . . ?
N2 P2 N1 98.98(19) . . ?
P2 N1 P1 115.0(2) . . ?
P2 N1 Si1 123.8(2) . . ?
P1 N1 Si1 121.0(2) . . ?
C1 N2 P2 118.1(3) . . ?
N2 C1 N3 115.3(4) . . ?
N2 C1 P1 114.3(3) . . ?
N3 C1 P1 130.3(3) . . ?
N1 Si1 Si2 105.07(13) . . ?
N1 Si1 Si3 108.91(13) . . ?
Si2 Si1 Si3 112.60(6) . . ?
N1 Si1 Si4 108.30(12) . . ?
Si2 Si1 Si4 109.56(6) . . ?
Si3 Si1 Si4 112.07(6) . . ?
C4 Si2 C3 108.2(2) . . ?
C4 Si2 C2 110.8(3) . . ?
C3 Si2 C2 108.4(3) . . ?
C4 Si2 Si1 110.07(18) . . ?
C3 Si2 Si1 112.31(16) . . ?
C2 Si2 Si1 107.06(19) . . ?
C6 Si3 C7 109.5(3) . . ?
C6 Si3 C5 107.7(2) . . ?
C7 Si3 C5 108.9(2) . . ?
C6 Si3 Si1 108.18(17) . . ?
C7 Si3 Si1 110.48(17) . . ?
C5 Si3 Si1 111.92(17) . . ?
C10 Si4 C8 108.8(2) . . ?
C10 Si4 C9 107.8(2) . . ?
C8 Si4 C9 108.5(2) . . ?
C10 Si4 Si1 111.42(18) . . ?
C8 Si4 Si1 106.32(16) . . ?
C9 Si4 Si1 113.93(16) . . ?
N3 Si5 Si8 120.02(12) . . ?
N3 Si5 Si7 106.02(12) . . ?
Si8 Si5 Si7 104.51(7) . . ?
N3 Si5 Si6 105.19(12) . . ?
Si8 Si5 Si6 105.32(7) . . ?
Si7 Si5 Si6 116.45(7) . . ?
C15 Si6 C16 110.0(2) . . ?
C15 Si6 C17 104.2(3) . . ?
C16 Si6 C17 105.3(2) . . ?
C15 Si6 Si5 109.72(17) . . ?
C16 Si6 Si5 113.09(16) . . ?
C17 Si6 Si5 114.17(19) . . ?
C18 Si7 C20 110.1(3) . . ?
C18 Si7 C19 102.9(3) . . ?
C20 Si7 C19 106.1(3) . . ?
C18 Si7 Si5 117.32(18) . . ?
C20 Si7 Si5 105.62(18) . . ?
C19 Si7 Si5 114.39(19) . . ?
C22 Si8 C23 107.2(3) . . ?
C22 Si8 C21 106.4(3) . . ?
C23 Si8 C21 107.1(2) . . ?
C22 Si8 Si5 117.58(19) . . ?
C23 Si8 Si5 116.70(18) . . ?
C21 Si8 Si5 100.64(17) . . ?
C1 N3 C11 118.6(3) . . ?
C1 N3 Si5 110.9(3) . . ?
C11 N3 Si5 130.5(3) . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C14 110.3(4) . . ?
N3 C11 C13 111.2(3) . . ?
C14 C11 C13 112.0(4) . . ?
N3 C11 C12 109.5(3) . . ?
C14 C11 C12 109.1(4) . . ?
C13 C11 C12 104.5(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si6 C15 H15A 109.5 . . ?
Si6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si7 C18 H18A 109.5 . . ?
Si7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si8 C21 H21A 109.5 . . ?
Si8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si8 C23 H23A 109.5 . . ?
Si8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 N1 1.727(4) . ?
P1 C1 1.782(4) . ?
P2 N2 1.612(4) . ?
P2 N1 1.670(4) . ?
N1 Si1 1.814(3) . ?
N2 C1 1.363(5) . ?
C1 N3 1.371(5) . ?
Si1 Si2 2.3610(18) . ?
Si1 Si3 2.3618(18) . ?
Si1 Si4 2.3772(18) . ?
Si2 C4 1.851(5) . ?
Si2 C3 1.873(5) . ?
Si2 C2 1.886(6) . ?
Si3 C6 1.866(5) . ?
Si3 C7 1.871(5) . ?
Si3 C5 1.873(5) . ?
Si4 C10 1.864(5) . ?
Si4 C8 1.873(5) . ?
Si4 C9 1.874(5) . ?
Si5 N3 1.831(3) . ?
Si5 Si8 2.3698(18) . ?
Si5 Si7 2.3833(17) . ?
Si5 Si6 2.3870(17) . ?
Si6 C15 1.882(5) . ?
Si6 C16 1.882(5) . ?
Si6 C17 1.893(5) . ?
Si7 C18 1.859(5) . ?
Si7 C20 1.868(5) . ?
Si7 C19 1.888(5) . ?
Si8 C22 1.882(5) . ?
Si8 C23 1.888(5) . ?
Si8 C21 1.900(5) . ?
N3 C11 1.504(5) . ?
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 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.505(6) . ?
C11 C13 1.529(6) . ?
C11 C12 1.539(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P2 N1 P1 -0.9(3) . . . . ?
N2 P2 N1 Si1 173.9(3) . . . . ?
C1 P1 N1 P2 1.8(3) . . . . ?
C1 P1 N1 Si1 -173.1(3) . . . . ?
N1 P2 N2 C1 -0.9(4) . . . . ?
P2 N2 C1 N3 179.6(3) . . . . ?
P2 N2 C1 P1 2.3(5) . . . . ?
N1 P1 C1 N2 -2.4(4) . . . . ?
N1 P1 C1 N3 -179.2(4) . . . . ?
P2 N1 Si1 Si2 -116.5(2) . . . . ?
P1 N1 Si1 Si2 58.0(2) . . . . ?
P2 N1 Si1 Si3 122.6(2) . . . . ?
P1 N1 Si1 Si3 -62.9(2) . . . . ?
P2 N1 Si1 Si4 0.5(3) . . . . ?
P1 N1 Si1 Si4 174.98(19) . . . . ?
N2 C1 N3 C11 172.6(4) . . . . ?
P1 C1 N3 C11 -10.7(6) . . . . ?
N2 C1 N3 Si5 -7.9(5) . . . . ?
P1 C1 N3 Si5 168.9(3) . . . . ?
Si8 Si5 N3 C1 -176.7(3) . . . . ?
Si7 Si5 N3 C1 65.5(3) . . . . ?
Si6 Si5 N3 C1 -58.5(3) . . . . ?
Si8 Si5 N3 C11 2.8(4) . . . . ?
Si7 Si5 N3 C11 -115.0(3) . . . . ?
Si6 Si5 N3 C11 121.0(3) . . . . ?
C1 N3 C11 C14 74.1(5) . . . . ?
Si5 N3 C11 C14 -105.3(4) . . . . ?
C1 N3 C11 C13 -50.8(5) . . . . ?
Si5 N3 C11 C13 129.8(3) . . . . ?
C1 N3 C11 C12 -165.8(4) . . . . ?
Si5 N3 C11 C12 14.7(5) . . . . ?
