#------------------------------------------------------------------------------
#$Date: 2020-05-31 02:18:13 +0300 (Sun, 31 May 2020) $
#$Revision: 252505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/84/4038438.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_4038438
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         'C28 H65 N3 P2 Si8'
_chemical_formula_sum            'C28 H65 N3 P2 Si8'
_chemical_formula_weight         730.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.309(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.0404(12)
_cell_length_b                   9.6147(4)
_cell_length_c                   32.3626(14)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.61
_cell_volume                     8715.5(6)
_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-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            73168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.494
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       needle
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         15706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0455
_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)+(0.0389P)²+2.8291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9727
_reflns_number_total             15706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00460_si_002.cif
_cod_data_source_block           is_ar7_33a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4038438
_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   0.904
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
P1A P 0.25936(2) 0.48472(5) 0.16444(2) 0.01627(11) Uani 0.9790(8) 1 d . . P A 1
P2A P 0.22988(2) 0.57634(5) 0.07708(2) 0.01985(11) Uani 0.9790(8) 1 d . . P A 1
P1B P 0.2530(7) 0.414(3) 0.1489(7) 0.01627(11) Uani 0.0210(8) 1 d . . P A 2
P2B P 0.2289(7) 0.456(3) 0.0799(6) 0.01985(11) Uani 0.0210(8) 1 d . . P A 2
Si1 Si 0.33479(2) 0.49879(5) 0.11189(2) 0.01521(10) Uani 1 1 d . . . . .
Si2 Si 0.39522(2) 0.56239(5) 0.17344(2) 0.01872(11) Uani 1 1 d . . . . .
Si3 Si 0.34334(2) 0.62935(5) 0.05244(2) 0.02083(11) Uani 1 1 d . . . . .
Si4 Si 0.33789(2) 0.25881(5) 0.09811(2) 0.02083(11) Uani 1 1 d . . . . .
Si5 Si 0.10134(2) 0.53947(5) 0.13298(2) 0.01473(10) Uani 1 1 d . . . . .
Si6 Si 0.05367(2) 0.48555(5) 0.18025(2) 0.01866(11) Uani 1 1 d . . . . .
Si7 Si 0.08067(2) 0.77007(5) 0.10781(2) 0.01932(11) Uani 1 1 d . . . . .
Si8 Si 0.08291(2) 0.39345(5) 0.07148(2) 0.02118(11) Uani 1 1 d . . . . .
N1 N 0.27512(5) 0.52822(14) 0.11826(4) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.18610(5) 0.56233(15) 0.09913(4) 0.0185(3) Uani 1 1 d . . . . .
N3 N 0.16264(4) 0.51154(14) 0.16119(4) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.19816(5) 0.52130(17) 0.14031(5) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.17912(5) 0.48330(18) 0.20672(5) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.18454(5) 0.34553(18) 0.22133(5) 0.0178(3) Uani 1 1 d . . . . .
C4 C 0.20152(6) 0.32307(19) 0.26540(5) 0.0210(4) Uani 1 1 d . . . . .
H4 H 0.2042 0.2304 0.2759 0.025 Uiso 1 1 calc R U . . .
C5 C 0.21463(6) 0.4317(2) 0.29426(5) 0.0224(4) Uani 1 1 d . . . . .
C6 C 0.20932(6) 0.56675(19) 0.27853(5) 0.0203(4) Uani 1 1 d . . . . .
H6 H 0.2183 0.6421 0.2980 0.024 Uiso 1 1 calc R U . . .
C7 C 0.19123(5) 0.59500(18) 0.23510(5) 0.0180(3) Uani 1 1 d . . . . .
C8 C 0.17303(6) 0.22458(18) 0.19080(5) 0.0223(4) Uani 1 1 d . . . . .
H8A H 0.1392 0.2277 0.1752 0.033 Uiso 1 1 calc R U . . .
H8B H 0.1798 0.1373 0.2069 0.033 Uiso 1 1 calc R U . . .
H8C H 0.1926 0.2299 0.1704 0.033 Uiso 1 1 calc R U . . .
C9 C 0.23430(7) 0.4043(2) 0.34169(5) 0.0307(4) Uani 1 1 d . . . . .
H9A H 0.2445 0.3070 0.3461 0.046 Uiso 1 1 calc R U . . .
H9B H 0.2095 0.4228 0.3564 0.046 Uiso 1 1 calc R U . . .
H9C H 0.2617 0.4654 0.3532 0.046 Uiso 1 1 calc R U . . .
C10 C 0.18291(6) 0.74278(18) 0.21943(6) 0.0231(4) Uani 1 1 d . . . . .
H10A H 0.1948 0.7548 0.1940 0.035 Uiso 1 1 calc R U . . .
H10B H 0.1999 0.8064 0.2420 0.035 Uiso 1 1 calc R U . . .
H10C H 0.1486 0.7633 0.2121 0.035 Uiso 1 1 calc R U . . .
C11 C 0.38611(7) 0.4894(2) 0.22441(5) 0.0269(4) Uani 1 1 d . . . . .
H11A H 0.3583 0.5336 0.2306 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4145 0.5076 0.2480 0.040 Uiso 1 1 calc R U . . .
H11C H 0.3808 0.3888 0.2213 0.040 Uiso 1 1 calc R U . . .
C12 C 0.40175(7) 0.7557(2) 0.17840(6) 0.0286(4) Uani 1 1 d . . . . .
H12A H 0.4088 0.7933 0.1526 0.043 Uiso 1 1 calc R U . . .
H12B H 0.4279 0.7786 0.2035 0.043 Uiso 1 1 calc R U . . .
H12C H 0.3720 0.7964 0.1816 0.043 Uiso 1 1 calc R U . . .
C13 C 0.45231(6) 0.4870(2) 0.16620(6) 0.0310(4) Uani 1 1 d . . . . .
H13A H 0.4495 0.3855 0.1640 0.046 Uiso 1 1 calc R U . . .
H13B H 0.4788 0.5119 0.1908 0.046 Uiso 1 1 calc R U . . .
H13C H 0.4584 0.5244 0.1400 0.046 Uiso 1 1 calc R U . . .
C14 C 0.32736(8) 0.8162(2) 0.05718(6) 0.0355(5) Uani 1 1 d . . . . .
H14A H 0.3303 0.8672 0.0318 0.053 Uiso 1 1 calc R U . . .
H14B H 0.3490 0.8567 0.0828 0.053 Uiso 1 1 calc R U . . .
H14C H 0.2944 0.8225 0.0594 0.053 Uiso 1 1 calc R U . . .
C15 C 0.40765(7) 0.6210(2) 0.05220(6) 0.0372(5) Uani 1 1 d . . . . .
H15A H 0.4174 0.5236 0.0518 0.056 Uiso 1 1 calc R U . . .
H15B H 0.4272 0.6667 0.0779 0.056 Uiso 1 1 calc R U . . .
H15C H 0.4120 0.6685 0.0267 0.056 Uiso 1 1 calc R U . . .
C16 C 0.30610(7) 0.5571(2) 0.00071(5) 0.0304(4) Uani 1 1 d . . . . .
H16A H 0.3100 0.6148 -0.0231 0.046 Uiso 1 1 calc R U . . .
H16B H 0.2725 0.5568 0.0011 0.046 Uiso 1 1 calc R U . . .
H16C H 0.3163 0.4618 -0.0029 0.046 Uiso 1 1 calc R U . . .
C17 C 0.37587(8) 0.2225(2) 0.06086(7) 0.0423(6) Uani 1 1 d . . . . .
H17A H 0.3786 0.1217 0.0576 0.063 Uiso 1 1 calc R U . . .
H17B H 0.4077 0.2624 0.0726 0.063 Uiso 1 1 calc R U . . .
H17C H 0.3612 0.2642 0.0329 0.063 Uiso 1 1 calc R U . . .
C18 C 0.36340(7) 0.1600(2) 0.14871(6) 0.0281(4) Uani 1 1 d . . . . .
H18A H 0.3632 0.0604 0.1423 0.042 Uiso 1 1 calc R U . . .
H18B H 0.3441 0.1772 0.1689 0.042 Uiso 1 1 calc R U . . .
H18C H 0.3963 0.1907 0.1615 0.042 Uiso 1 1 calc R U . . .
C19 C 0.27519(7) 0.2017(2) 0.07338(7) 0.0368(5) Uani 1 1 d . . . . .
H19A H 0.2620 0.2544 0.0470 0.055 Uiso 1 1 calc R U . . .
H19B H 0.2558 0.2184 0.0935 0.055 Uiso 1 1 calc R U . . .
H19C H 0.2749 0.1022 0.0667 0.055 Uiso 1 1 calc R U . . .
C20 C 0.05185(7) 0.2966(2) 0.19402(6) 0.0294(4) Uani 1 1 d . . . . .
H20A H 0.0440 0.2413 0.1676 0.044 Uiso 1 1 calc R U . . .
H20B H 0.0275 0.2816 0.2095 0.044 Uiso 1 1 calc R U . . .
H20C H 0.0831 0.2681 0.2121 0.044 Uiso 1 1 calc R U . . .
C21 C 0.07050(7) 0.5827(2) 0.23243(6) 0.0314(5) Uani 1 1 d . . . . .
H21A H 0.0703 0.6829 0.2268 0.047 Uiso 1 1 calc R U . . .
H21B H 0.1025 0.5544 0.2488 0.047 Uiso 1 1 calc R U . . .
H21C H 0.0475 0.5617 0.2489 0.047 Uiso 1 1 calc R U . . .
C22 C -0.00882(6) 0.5403(2) 0.15231(6) 0.0295(4) Uani 1 1 d . . . . .
H22A H -0.0097 0.6412 0.1479 0.044 Uiso 1 1 calc R U . . .
H22B H -0.0303 0.5150 0.1699 0.044 Uiso 1 1 calc R U . . .
H22C H -0.0191 0.4933 0.1245 0.044 Uiso 1 1 calc R U . . .
C23 C 0.07625(7) 0.9015(2) 0.14951(6) 0.0325(5) Uani 1 1 d . . . . .
H23A H 0.0609 0.9860 0.1354 0.049 Uiso 1 1 calc R U . . .
H23B H 0.1083 0.9241 0.1672 0.049 Uiso 1 1 calc R U . . .
H23C H 0.0572 0.8629 0.1677 0.049 Uiso 1 1 calc R U . . .
C24 C 0.12207(7) 0.8430(2) 0.07797(6) 0.0322(5) Uani 1 1 d . . . . .
H24A H 0.1253 0.7769 0.0559 0.048 Uiso 1 1 calc R U . . .
H24B H 0.1534 0.8594 0.0979 0.048 Uiso 1 1 calc R U . . .
H24C H 0.1092 0.9310 0.0645 0.048 Uiso 1 1 calc R U . . .
C25 C 0.01916(7) 0.7621(2) 0.06983(6) 0.0334(5) Uani 1 1 d . . . . .
H25A H 0.0117 0.8514 0.0550 0.050 Uiso 1 1 calc R U . . .
H25B H -0.0043 0.7426 0.0860 0.050 Uiso 1 1 calc R U . . .
H25C H 0.0181 0.6881 0.0488 0.050 Uiso 1 1 calc R U . . .
C26 C 0.08080(7) 0.4899(2) 0.02080(5) 0.0298(4) Uani 1 1 d . . . . .
H26A H 0.0713 0.4262 -0.0036 0.045 Uiso 1 1 calc R U . . .
H26B H 0.1124 0.5283 0.0222 0.045 Uiso 1 1 calc R U . . .
H26C H 0.0576 0.5658 0.0173 0.045 Uiso 1 1 calc R U . . .
C27 C 0.12677(7) 0.2487(2) 0.07542(6) 0.0336(5) Uani 1 1 d . . . . .
H27A H 0.1199 0.1984 0.0481 0.050 Uiso 1 1 calc R U . . .
H27B H 0.1243 0.1848 0.0983 0.050 Uiso 1 1 calc R U . . .
H27C H 0.1592 0.2870 0.0819 0.050 Uiso 1 1 calc R U . . .
C28 C 0.02275(7) 0.3109(2) 0.06508(6) 0.0405(5) Uani 1 1 d . . . . .
H28A H -0.0016 0.3837 0.0617 0.061 Uiso 1 1 calc R U . . .
H28B H 0.0232 0.2551 0.0905 0.061 Uiso 1 1 calc R U . . .
H28C H 0.0153 0.2510 0.0397 0.061 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 P1A C1 91.98(7) . . ?
N2 P2A N1 99.72(7) . . ?
N1 P1B C1 89.8(10) . . ?
N1 P1B P2B 50.2(8) . . ?
C1 P1B P2B 73.4(9) . . ?
N1 P2B N2 90.0(10) . . ?
N1 P2B P1B 50.1(8) . . ?
N2 P2B P1B 79.6(9) . . ?
N1 Si1 Si4 104.99(5) . . ?
N1 Si1 Si2 112.45(5) . . ?
Si4 Si1 Si2 110.88(2) . . ?
N1 Si1 Si3 108.49(5) . . ?
Si4 Si1 Si3 110.39(2) . . ?
Si2 Si1 Si3 109.55(2) . . ?
C12 Si2 C11 109.34(9) . . ?
C12 Si2 C13 108.71(9) . . ?
C11 Si2 C13 107.42(9) . . ?
C12 Si2 Si1 111.45(6) . . ?
C11 Si2 Si1 113.53(6) . . ?
C13 Si2 Si1 106.17(7) . . ?
C16 Si3 C15 108.79(9) . . ?
C16 Si3 C14 109.42(9) . . ?
C15 Si3 C14 108.10(10) . . ?
C16 Si3 Si1 111.78(6) . . ?
C15 Si3 Si1 107.45(7) . . ?
C14 Si3 Si1 111.18(7) . . ?
C19 Si4 C18 110.01(9) . . ?
C19 Si4 C17 110.07(11) . . ?
C18 Si4 C17 107.76(9) . . ?
C19 Si4 Si1 106.71(7) . . ?
C18 Si4 Si1 110.98(7) . . ?
C17 Si4 Si1 111.32(7) . . ?
N3 Si5 Si6 107.96(5) . . ?
N3 Si5 Si8 108.15(5) . . ?
Si6 Si5 Si8 111.68(2) . . ?
N3 Si5 Si7 116.09(5) . . ?
Si6 Si5 Si7 106.62(2) . . ?
Si8 Si5 Si7 106.41(2) . . ?
C20 Si6 C22 107.58(9) . . ?
C20 Si6 C21 106.58(9) . . ?
C22 Si6 C21 106.43(9) . . ?
C20 Si6 Si5 114.98(6) . . ?
C22 Si6 Si5 106.40(6) . . ?
C21 Si6 Si5 114.38(6) . . ?
C24 Si7 C23 107.14(9) . . ?
C24 Si7 C25 107.89(9) . . ?
C23 Si7 C25 105.27(9) . . ?
C24 Si7 Si5 112.82(7) . . ?
C23 Si7 Si5 116.05(7) . . ?
C25 Si7 Si5 107.15(7) . . ?
C27 Si8 C26 107.03(9) . . ?
C27 Si8 C28 106.88(10) . . ?
C26 Si8 C28 107.34(9) . . ?
C27 Si8 Si5 112.58(6) . . ?
C26 Si8 Si5 112.89(6) . . ?
C28 Si8 Si5 109.80(7) . . ?
P1B N1 P2B 79.6(11) . . ?
P2A N1 P1A 115.18(7) . . ?
P2A N1 Si1 121.62(7) . . ?
P1B N1 Si1 118.6(7) . . ?
P2B N1 Si1 116.1(7) . . ?
P1A N1 Si1 122.56(8) . . ?
C1 N2 P2A 115.58(11) . . ?
C1 N2 P2B 98.7(7) . . ?
C1 N3 C2 114.99(12) . . ?
C1 N3 Si5 120.75(11) . . ?
C2 N3 Si5 124.21(10) . . ?
N2 C1 N3 118.25(14) . . ?
N2 C1 P1A 117.52(11) . . ?
N3 C1 P1A 124.22(12) . . ?
N2 C1 P1B 107.4(7) . . ?
N3 C1 P1B 127.8(6) . . ?
C7 C2 C3 121.25(15) . . ?
C7 C2 N3 118.86(15) . . ?
C3 C2 N3 119.83(14) . . ?
C4 C3 C2 117.92(15) . . ?
C4 C3 C8 120.53(16) . . ?
C2 C3 C8 121.55(14) . . ?
C5 C4 C3 122.10(17) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 118.28(15) . . ?
C4 C5 C9 121.03(17) . . ?
C6 C5 C9 120.70(16) . . ?
C5 C6 C7 121.93(16) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 118.47(16) . . ?
C6 C7 C10 120.57(15) . . ?
C2 C7 C10 120.91(15) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si7 C23 H23A 109.5 . . ?
Si7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si7 C24 H24A 109.5 . . ?
Si7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si7 C25 H25A 109.5 . . ?
Si7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si8 C26 H26A 109.5 . . ?
Si8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si8 C27 H27A 109.5 . . ?
Si8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si8 C28 H28A 109.5 . . ?
Si8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
P1A N1 1.7259(13) . ?
P1A C1 1.7774(16) . ?
P2A N2 1.6195(13) . ?
P2A N1 1.6707(14) . ?
P1B N1 1.71(2) . ?
P1B C1 1.86(2) . ?
P1B P2B 2.20(3) . ?
P2B N1 1.71(2) . ?
P2B N2 1.84(2) . ?
Si1 N1 1.8206(13) . ?
Si1 Si4 2.3562(7) . ?
Si1 Si2 2.3611(7) . ?
Si1 Si3 2.3647(6) . ?
Si2 C12 1.8706(19) . ?
Si2 C11 1.8746(18) . ?
Si2 C13 1.8800(18) . ?
Si3 C16 1.8706(19) . ?
Si3 C15 1.8714(19) . ?
Si3 C14 1.872(2) . ?
Si4 C19 1.868(2) . ?
Si4 C18 1.8686(18) . ?
Si4 C17 1.8695(19) . ?
Si5 N3 1.7935(13) . ?
Si5 Si6 2.3758(6) . ?
Si5 Si8 2.3780(7) . ?
Si5 Si7 2.3836(7) . ?
Si6 C20 1.8747(19) . ?
Si6 C22 1.8763(18) . ?
Si6 C21 1.8784(18) . ?
Si7 C24 1.8664(18) . ?
Si7 C23 1.8778(19) . ?
Si7 C25 1.8837(19) . ?
Si8 C27 1.868(2) . ?
Si8 C26 1.8713(18) . ?
Si8 C28 1.8798(19) . ?
N2 C1 1.345(2) . ?
N3 C1 1.3774(19) . ?
N3 C2 1.450(2) . ?
C2 C7 1.396(2) . ?
C2 C3 1.401(2) . ?
C3 C4 1.397(2) . ?
C3 C8 1.505(2) . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 C9 1.513(2) . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 C10 1.507(2) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 P2A N1 P1B 29.6(9) . . . . ?
N2 P2A N1 P2B 77.3(10) . . . . ?
N2 P2A N1 P1A 0.35(10) . . . . ?
N2 P2A N1 Si1 171.39(9) . . . . ?
C1 P1B N1 P2A -39.5(10) . . . . ?
P2B P1B N1 P2A 28.9(8) . . . . ?
C1 P1B N1 P2B -68.5(11) . . . . ?
C1 P1B N1 P1A 71.1(13) . . . . ?
P2B P1B N1 P1A 139.5(16) . . . . ?
C1 P1B N1 Si1 177.3(3) . . . . ?
P2B P1B N1 Si1 -114.2(9) . . . . ?
N2 P2B N1 P2A -57.8(8) . . . . ?
P1B P2B N1 P2A -134.2(12) . . . . ?
N2 P2B N1 P1B 76.4(10) . . . . ?
N2 P2B N1 P1A 58.2(8) . . . . ?
P1B P2B N1 P1A -18.2(8) . . . . ?
N2 P2B N1 Si1 -166.7(3) . . . . ?
P1B P2B N1 Si1 116.9(9) . . . . ?
C1 P1A N1 P2A -0.86(10) . . . . ?
C1 P1A N1 P1B -81.1(14) . . . . ?
C1 P1A N1 P2B -40.5(8) . . . . ?
C1 P1A N1 Si1 -171.81(10) . . . . ?
Si4 Si1 N1 P2A -93.19(9) . . . . ?
Si2 Si1 N1 P2A 146.16(7) . . . . ?
Si3 Si1 N1 P2A 24.83(10) . . . . ?
Si4 Si1 N1 P1B 44.7(10) . . . . ?
Si2 Si1 N1 P1B -76.0(10) . . . . ?
Si3 Si1 N1 P1B 162.7(10) . . . . ?
Si4 Si1 N1 P2B -47.6(9) . . . . ?
Si2 Si1 N1 P2B -168.3(9) . . . . ?
Si3 Si1 N1 P2B 70.4(9) . . . . ?
Si4 Si1 N1 P1A 77.19(9) . . . . ?
Si2 Si1 N1 P1A -43.46(10) . . . . ?
Si3 Si1 N1 P1A -164.79(7) . . . . ?
N1 P2A N2 C1 0.58(14) . . . . ?
N1 P2A N2 P2B -69.9(10) . . . . ?
N1 P2B N2 C1 -56.2(8) . . . . ?
P1B P2B N2 C1 -6.9(9) . . . . ?
N1 P2B N2 P2A 64.4(9) . . . . ?
P1B P2B N2 P2A 113.7(13) . . . . ?
Si6 Si5 N3 C1 173.48(11) . . . . ?
Si8 Si5 N3 C1 52.49(13) . . . . ?
Si7 Si5 N3 C1 -66.95(13) . . . . ?
Si6 Si5 N3 C2 -9.08(14) . . . . ?
Si8 Si5 N3 C2 -130.07(12) . . . . ?
Si7 Si5 N3 C2 110.49(12) . . . . ?
P2A N2 C1 N3 178.07(12) . . . . ?
P2B N2 C1 N3 -145.5(7) . . . . ?
P2A N2 C1 P1A -1.32(18) . . . . ?
P2B N2 C1 P1A 35.1(7) . . . . ?
P2A N2 C1 P1B -27.9(8) . . . . ?
P2B N2 C1 P1B 8.4(11) . . . . ?
C2 N3 C1 N2 -172.81(14) . . . . ?
Si5 N3 C1 N2 4.9(2) . . . . ?
C2 N3 C1 P1A 6.5(2) . . . . ?
Si5 N3 C1 P1A -175.80(9) . . . . ?
C2 N3 C1 P1B 39.2(10) . . . . ?
Si5 N3 C1 P1B -143.2(10) . . . . ?
N1 P1A C1 N2 1.30(14) . . . . ?
N1 P1A C1 N3 -178.05(14) . . . . ?
N1 P1A C1 P1B 74.6(14) . . . . ?
N1 P1B C1 N2 40.9(11) . . . . ?
P2B P1B C1 N2 -7.3(9) . . . . ?
N1 P1B C1 N3 -168.4(3) . . . . ?
P2B P1B C1 N3 143.4(7) . . . . ?
N1 P1B C1 P1A -76.1(14) . . . . ?
P2B P1B C1 P1A -124.4(17) . . . . ?
C1 N3 C2 C7 88.21(17) . . . . ?
Si5 N3 C2 C7 -89.36(16) . . . . ?
C1 N3 C2 C3 -89.11(18) . . . . ?
Si5 N3 C2 C3 93.31(16) . . . . ?
C7 C2 C3 C4 1.3(2) . . . . ?
N3 C2 C3 C4 178.60(13) . . . . ?
C7 C2 C3 C8 -178.04(14) . . . . ?
N3 C2 C3 C8 -0.8(2) . . . . ?
C2 C3 C4 C5 -2.5(2) . . . . ?
C8 C3 C4 C5 176.87(15) . . . . ?
C3 C4 C5 C6 1.7(2) . . . . ?
C3 C4 C5 C9 -178.16(15) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C9 C5 C6 C7 -179.84(15) . . . . ?
C5 C6 C7 C2 -1.4(2) . . . . ?
C5 C6 C7 C10 175.97(15) . . . . ?
C3 C2 C7 C6 0.5(2) . . . . ?
N3 C2 C7 C6 -176.74(13) . . . . ?
C3 C2 C7 C10 -176.79(14) . . . . ?
N3 C2 C7 C10 5.9(2) . . . . ?
