#------------------------------------------------------------------------------
#$Date: 2019-12-09 12:42:06 +0200 (Mon, 09 Dec 2019) $
#$Revision: 244963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556484.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_1556484
loop_
_publ_author_name
'Feichtner, K.-S.'
'Gessner, V.H.'
_publ_section_title
;
 Synthesis and Characterization of a Sulfonyl- and
 Iminophosphoryl-Functionalized Methanide and Methandiide
;
_journal_name_full               Inorganics
_journal_page_first              40
_journal_paper_doi               10.3390/inorganics4040040
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C48 H58 K2 N2 O5 P2 S2 Si2'
_chemical_formula_weight         1003.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                112.315(3)
_cell_angle_beta                 90.340(3)
_cell_angle_gamma                110.779(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2841(10)
_cell_length_b                   15.3705(14)
_cell_length_c                   16.8163(15)
_cell_measurement_reflns_used    7525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.956
_cell_volume                     2489.2(4)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.956
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0408
_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)+(0.0465P)²+1.1645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6524
_reflns_number_total             8770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Inorganics-2016-4-40.cif
_cod_data_source_block           platon_pl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1556484
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
K1 K 0.30162(6) 0.57579(5) 0.28212(4) 0.02193(15) Uani 1 1 d . . . . .
H1 H -0.066(3) 0.653(2) 0.2077(19) 0.015(8) Uiso 1 1 d . . . . .
O1 O -0.10721(19) 0.46376(15) 0.08754(12) 0.0227(5) Uani 1 1 d . . . . .
Si1 Si 0.23998(8) 0.80353(6) 0.45967(5) 0.01990(18) Uani 1 1 d . . . . .
N1 N 0.2103(2) 0.73563(17) 0.35054(15) 0.0195(5) Uani 1 1 d . . . . .
P1 P 0.14398(7) 0.74132(5) 0.27141(5) 0.01579(16) Uani 1 1 d . . . . .
S1 S -0.01436(7) 0.52333(5) 0.16689(4) 0.01581(16) Uani 1 1 d . . . . .
C1 C 0.0025(3) 0.6430(2) 0.20991(19) 0.0179(6) Uani 1 1 d . . . . .
K2 K 0.22840(6) 0.48707(5) 0.01790(4) 0.01994(15) Uani 1 1 d . . . . .
O2 O 0.11236(18) 0.51871(14) 0.15963(12) 0.0189(4) Uani 1 1 d . . . . .
Si2 Si 0.31539(8) 0.37268(6) 0.33746(5) 0.02027(19) Uani 1 1 d . . . . .
N2 N 0.3154(2) 0.38463(18) 0.24201(15) 0.0190(5) Uani 1 1 d . . . . .
P2 P 0.36265(7) 0.33499(5) 0.15544(5) 0.01540(16) Uani 1 1 d . . . . .
S2 S 0.54231(7) 0.52510(5) 0.15398(4) 0.01645(16) Uani 1 1 d . . . . .
C2 C 0.1024(3) 0.8526(2) 0.30187(17) 0.0163(6) Uani 1 1 d . . . . .
C38 C 0.6579(3) 0.7665(2) 0.3860(2) 0.0323(8) Uani 1 1 d . . . . .
H38 H 0.6549 0.8323 0.4099 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2285(3) 0.7226(2) 0.11075(19) 0.0199(6) Uani 1 1 d . . . . .
H13 H 0.1407 0.6843 0.0849 0.024 Uiso 1 1 calc R U . . .
C17 C -0.1651(3) 0.3645(3) 0.3464(2) 0.0369(8) Uani 1 1 d . . . . .
H17 H -0.1982 0.3317 0.3839 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4475(3) 0.7986(2) 0.0962(2) 0.0272(7) Uani 1 1 d . . . . .
H11 H 0.5109 0.8125 0.0609 0.033 Uiso 1 1 calc R U . . .
C15 C -0.1382(3) 0.3568(2) 0.2032(2) 0.0334(8) Uani 1 1 d . . . . .
H15 H -0.1518 0.3181 0.1421 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0754(3) 0.4610(2) 0.23721(18) 0.0176(6) Uani 1 1 d . . . . .
C44 C 0.3483(4) 0.5001(3) 0.4276(2) 0.0341(8) Uani 1 1 d . . . . .
H44C H 0.426(4) 0.554(3) 0.424(3) 0.060(12) Uiso 1 1 d . . . . .
H44B H 0.358(3) 0.499(3) 0.485(2) 0.045(10) Uiso 1 1 d . . . . .
H44A H 0.270(3) 0.518(2) 0.4251(18) 0.017(7) Uiso 1 1 d . . . . .
C16 C -0.1818(4) 0.3082(3) 0.2579(2) 0.0409(9) Uani 1 1 d . . . . .
H16 H -0.2232 0.2360 0.2345 0.049 Uiso 1 1 calc R U . . .
C40 C 0.7162(3) 0.6392(3) 0.4030(2) 0.0327(8) Uani 1 1 d . . . . .
H40 H 0.7543 0.6175 0.4385 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7121(3) 0.7348(3) 0.4377(2) 0.0348(8) Uani 1 1 d . . . . .
H39 H 0.7467 0.7788 0.4971 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0082(3) 0.8516(2) 0.33835(19) 0.0227(7) Uani 1 1 d . . . . .
H3 H -0.0660 0.7906 0.3408 0.027 Uiso 1 1 calc R U . . .
O3 O 0.42575(18) 0.54328(15) 0.14330(12) 0.0196(4) Uani 1 1 d . . . . .
C4 C -0.0344(3) 0.9382(2) 0.3708(2) 0.0283(7) Uani 1 1 d . . . . .
H4 H -0.1102 0.9368 0.3954 0.034 Uiso 1 1 calc R U . . .
O4 O 0.64228(19) 0.56064(15) 0.10729(13) 0.0238(5) Uani 1 1 d . . . . .
C5 C 0.0491(3) 1.0274(2) 0.3677(2) 0.0270(7) Uani 1 1 d . . . . .
H5 H 0.0312 1.0873 0.3906 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1580(3) 1.0290(2) 0.3313(2) 0.0268(7) Uani 1 1 d . . . . .
H6 H 0.2152 1.0902 0.3287 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1849(3) 0.9423(2) 0.29862(18) 0.0208(6) Uani 1 1 d . . . . .
H7 H 0.2605 0.9441 0.2737 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2627(3) 0.7598(2) 0.20006(19) 0.0173(6) Uani 1 1 d . . . . .
C9 C 0.3908(3) 0.8162(2) 0.2365(2) 0.0236(7) Uani 1 1 d . . . . .
H9 H 0.4158 0.8413 0.2976 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4825(3) 0.8363(2) 0.1850(2) 0.0292(7) Uani 1 1 d . . . . .
H10 H 0.5700 0.8762 0.2108 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3210(3) 0.7407(2) 0.0584(2) 0.0249(7) Uani 1 1 d . . . . .
H12 H 0.2970 0.7134 -0.0030 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2958(3) 0.9445(2) 0.4964(2) 0.0342(8) Uani 1 1 d . . . . .
H21A H 0.3191 0.9776 0.5600 0.051 Uiso 1 1 calc R U . . .
H21B H 0.2266 0.9611 0.4786 0.051 Uiso 1 1 calc R U . . .
H21C H 0.3708 0.9688 0.4700 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0958(3) 0.7649(3) 0.5114(2) 0.0325(8) Uani 1 1 d . . . . .
H20A H 0.1170 0.8062 0.5744 0.049 Uiso 1 1 calc R U . . .
H20B H 0.0688 0.6927 0.5002 0.049 Uiso 1 1 calc R U . . .
H20C H 0.0258 0.7755 0.4868 0.049 Uiso 1 1 calc R U . . .
C19 C -0.0553(3) 0.5168(2) 0.3254(2) 0.0312(8) Uani 1 1 d . . . . .
H19 H -0.0104 0.5886 0.3491 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1008(4) 0.4678(3) 0.3797(2) 0.0376(9) Uani 1 1 d . . . . .
H18 H -0.0870 0.5065 0.4408 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3695(3) 0.7813(3) 0.5082(2) 0.0301(7) Uani 1 1 d . . . . .
H22A H 0.3873 0.8204 0.5714 0.045 Uiso 1 1 calc R U . . .
H22B H 0.4476 0.8031 0.4835 0.045 Uiso 1 1 calc R U . . .
H22C H 0.3418 0.7085 0.4950 0.045 Uiso 1 1 calc R U . . .
C32 C 0.1725(3) 0.2413(2) -0.0883(2) 0.0240(7) Uani 1 1 d . . . . .
H32 H 0.196(3) 0.230(2) -0.148(2) 0.027(8) Uiso 1 1 d . . . . .
C31 C 0.2685(3) 0.2787(2) -0.01837(19) 0.0194(6) Uani 1 1 d . . . . .
H31 H 0.357(3) 0.296(2) -0.0228(18) 0.013(7) Uiso 1 1 d . . . . .
C30 C 0.2386(3) 0.2947(2) 0.06472(18) 0.0175(6) Uani 1 1 d . . . . .
C29 C 0.2613(3) 0.1361(2) 0.1361(2) 0.0256(7) Uani 1 1 d . . . . .
H29 H 0.1818 0.1439 0.1334 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2626(3) 0.0461(2) 0.1346(2) 0.0337(8) Uani 1 1 d . . . . .
H28 H 0.1844 -0.0077 0.1302 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3774(4) 0.0349(3) 0.1397(3) 0.0426(9) Uani 1 1 d . . . . .
H27 H 0.3789 -0.0268 0.1390 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4890(4) 0.1118(3) 0.1456(3) 0.0467(10) Uani 1 1 d . . . . .
H26 H 0.5683 0.1039 0.1498 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4881(3) 0.2017(3) 0.1456(2) 0.0362(8) Uani 1 1 d . . . . .
H25 H 0.5665 0.2544 0.1485 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3737(3) 0.2153(2) 0.14147(19) 0.0218(7) Uani 1 1 d . . . . .
C23 C 0.5073(3) 0.4054(2) 0.13538(19) 0.0184(6) Uani 1 1 d . . . . .
H23 H 0.558(4) 0.381(3) 0.121(2) 0.041(11) Uiso 1 1 d . . . . .
C33 C 0.0461(3) 0.2194(2) -0.0759(2) 0.0256(7) Uani 1 1 d . . . . .
H33 H -0.0199 0.1924 -0.1241 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0160(3) 0.2368(2) 0.0066(2) 0.0258(7) Uani 1 1 d . . . . .
H34 H -0.0708 0.2227 0.0153 0.031 Uiso 1 1 calc R U . . .
C35 C 0.1116(3) 0.2745(2) 0.07680(19) 0.0206(6) Uani 1 1 d . . . . .
H35 H 0.0902 0.2868 0.1335 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6097(3) 0.6067(2) 0.26585(18) 0.0180(6) Uani 1 1 d . . . . .
C37 C 0.6084(3) 0.7038(2) 0.3006(2) 0.0264(7) Uani 1 1 d . . . . .
H37 H 0.578(3) 0.724(2) 0.264(2) 0.025(9) Uiso 1 1 d . . . . .
C41 C 0.6650(3) 0.5750(2) 0.31698(19) 0.0241(7) Uani 1 1 d . . . . .
H41 H 0.6678 0.5091 0.2931 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4355(3) 0.3242(3) 0.3612(2) 0.0328(8) Uani 1 1 d . . . . .
H42A H 0.4339 0.3256 0.4199 0.049 Uiso 1 1 calc R U . . .
H42B H 0.5214 0.3676 0.3577 0.049 Uiso 1 1 calc R U . . .
H42C H 0.4141 0.2541 0.3185 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1553(3) 0.2882(2) 0.3456(2) 0.0278(7) Uani 1 1 d . . . . .
H43A H 0.1378 0.2176 0.3056 0.042 Uiso 1 1 calc R U . . .
H43B H 0.0893 0.3092 0.3301 0.042 Uiso 1 1 calc R U . . .
H43C H 0.1543 0.2931 0.4054 0.042 Uiso 1 1 calc R U . . .
O1_1 O 0.7169(2) 0.03144(19) 0.16518(16) 0.0400(6) Uani 1 1 d . . . . .
C2_1 C 0.8737(3) 0.0069(3) 0.0754(2) 0.0390(9) Uani 1 1 d . . . . .
H2A_1 H 0.8600 -0.0661 0.0492 0.047 Uiso 1 1 calc R U . . .
H2B_1 H 0.9272 0.0415 0.0415 0.047 Uiso 1 1 calc R U . . .
C3_1 C 0.9329(4) 0.0556(3) 0.1681(3) 0.0530(11) Uani 1 1 d . . . . .
H3A_1 H 0.9789 0.1301 0.1874 0.064 Uiso 1 1 calc R U . . .
H3B_1 H 0.9937 0.0264 0.1784 0.064 Uiso 1 1 calc R U . . .
C4_1 C 0.8214(4) 0.0323(3) 0.2141(3) 0.0484(10) Uani 1 1 d . . . . .
H4A_1 H 0.8005 -0.0349 0.2163 0.058 Uiso 1 1 calc R U . . .
H4B_1 H 0.8407 0.0849 0.2744 0.058 Uiso 1 1 calc R U . . .
C1_1 C 0.7464(4) 0.0207(3) 0.0799(2) 0.0415(9) Uani 1 1 d . . . . .
H1A_1 H 0.7539 0.0821 0.0706 0.050 Uiso 1 1 calc R U . . .
H1B_1 H 0.6780 -0.0393 0.0346 0.050 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'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
O2 K1 O3 80.77(6) . .
O2 K1 N2 98.38(7) . .
O3 K1 N2 74.59(6) . .
O2 K1 N1 78.17(6) . .
O3 K1 N1 124.81(6) . .
N2 K1 N1 158.61(7) . .
O2 K1 C44 135.21(8) . .
O3 K1 C44 119.88(8) . .
N2 K1 C44 57.03(8) . .
N1 K1 C44 110.85(8) . .
O2 K1 C37 130.23(8) . .
O3 K1 C37 58.38(7) . .
N2 K1 C37 96.81(8) . .
N1 K1 C37 101.46(8) . .
C44 K1 C37 92.13(10) . .
O2 K1 C36 128.88(7) . .
O3 K1 C36 48.15(6) . .
N2 K1 C36 73.10(7) . .
N1 K1 C36 125.54(7) . .
C44 K1 C36 82.84(9) . .
C37 K1 C36 24.08(7) . .
O2 K1 S2 100.71(5) . .
O3 K1 S2 21.42(4) . .
N2 K1 S2 63.94(5) . .
N1 K1 S2 137.41(5) . .
C44 K1 S2 99.68(7) . .
C37 K1 S2 46.98(6) . .
C36 K1 S2 29.58(5) . .
O2 K1 Si2 114.58(5) . .
O3 K1 Si2 98.27(4) . .
N2 K1 Si2 26.63(5) . .
N1 K1 Si2 136.87(5) . .
C44 K1 Si2 30.96(6) . .
C37 K1 Si2 99.41(6) . .
C36 K1 Si2 80.04(5) . .
S2 K1 Si2 82.92(2) . .
O2 K1 P1 56.68(4) . .
O3 K1 P1 106.09(4) . .
N2 K1 P1 153.69(5) . .
N1 K1 P1 24.30(5) . .
C44 K1 P1 133.29(7) . .
C37 K1 P1 105.89(6) . .
C36 K1 P1 127.58(5) . .
S2 K1 P1 124.26(2) . .
Si2 K1 P1 151.45(3) . .
O2 K1 S1 17.63(4) . .
O3 K1 S1 98.10(5) . .
N2 K1 S1 106.26(5) . .
N1 K1 S1 65.10(5) . .
C44 K1 S1 126.45(8) . .
C37 K1 S1 141.32(6) . .
C36 K1 S1 145.88(5) . .
S2 K1 S1 118.31(2) . .
Si2 K1 S1 115.15(2) . .
P1 K1 S1 47.433(18) . .
O2 K1 P2 90.28(5) . .
O3 K1 P2 53.80(4) . .
N2 K1 P2 21.13(5) . .
N1 K1 P2 168.30(5) . .
C44 K1 P2 76.10(7) . .
C37 K1 P2 87.36(6) . .
C36 K1 P2 63.59(5) . .
S2 K1 P2 46.228(17) . .
Si2 K1 P2 47.108(19) . .
P1 K1 P2 145.50(2) . .
S1 K1 P2 103.22(2) . .
O2 K1 H44C 152.9(8) . .
O3 K1 H44C 111.1(8) . .
N2 K1 H44C 63.8(8) . .
N1 K1 H44C 110.6(8) . .
C44 K1 H44C 17.9(8) . .
C37 K1 H44C 74.5(8) . .
C36 K1 H44C 68.0(8) . .
S2 K1 H44C 89.7(8) . .
Si2 K1 H44C 41.5(8) . .
P1 K1 H44C 134.9(8) . .
S1 K1 H44C 143.7(8) . .
P2 K1 H44C 79.0(8) . .
O2 K1 H44A 123.2(6) . .
O3 K1 H44A 137.2(6) . .
N2 K1 H44A 67.6(6) . .
N1 K1 H44A 96.3(6) . .
C44 K1 H44A 18.3(6) . .
C37 K1 H44A 106.5(6) . .
C36 K1 H44A 100.5(6) . .
S2 K1 H44A 117.7(6) . .
Si2 K1 H44A 41.3(6) . .
P1 K1 H44A 116.7(6) . .
S1 K1 H44A 110.9(6) . .
P2 K1 H44A 88.4(6) . .
H44C K1 H44A 33.0(10) . .
S1 O1 K2 133.44(11) . 2_565
N1 Si1 C22 109.00(13) . .
N1 Si1 C20 112.17(14) . .
C22 Si1 C20 107.72(15) . .
N1 Si1 C21 115.39(13) . .
C22 Si1 C21 106.08(15) . .
C20 Si1 C21 106.06(16) . .
N1 Si1 K1 39.65(8) . .
C22 Si1 K1 70.90(10) . .
C20 Si1 K1 114.77(11) . .
C21 Si1 K1 138.04(12) . .
P1 N1 Si1 134.44(15) . .
P1 N1 K1 107.47(11) . .
Si1 N1 K1 118.05(11) . .
N1 P1 C1 119.63(13) . .
N1 P1 C2 113.38(13) . .
C1 P1 C2 102.52(14) . .
N1 P1 C8 107.09(13) . .
C1 P1 C8 109.06(14) . .
C2 P1 C8 104.09(12) . .
N1 P1 K1 48.23(9) . .
C1 P1 K1 95.02(10) . .
C2 P1 K1 160.05(9) . .
C8 P1 K1 78.60(9) . .
O1 S1 O2 115.22(12) . .
O1 S1 C1 112.70(13) . .
O2 S1 C1 108.95(13) . .
O1 S1 C14 104.15(12) . .
O2 S1 C14 103.63(12) . .
C1 S1 C14 111.76(14) . .
O1 S1 K1 146.45(9) . .
O2 S1 K1 32.80(8) . .
C1 S1 K1 93.87(11) . .
C14 S1 K1 83.09(9) . .
O1 S1 K2 84.54(9) . .
O2 S1 K2 34.31(8) . .
C1 S1 K2 110.62(10) . .
C14 S1 K2 128.70(9) . .
K1 S1 K2 66.501(19) . .
S1 C1 P1 123.05(18) . .
S1 C1 H1 116(2) . .
P1 C1 H1 120(2) . .
O4 K2 O2 169.60(6) 2_665 .
O4 K2 O1 85.54(6) 2_665 2_565
O2 K2 O1 104.58(6) . 2_565
O4 K2 O3 93.29(6) 2_665 .
O2 K2 O3 79.25(6) . .
O1 K2 O3 149.17(6) 2_565 .
O4 K2 C31 66.36(7) 2_665 .
O2 K2 C31 104.49(7) . .
O1 K2 C31 130.14(7) 2_565 .
O3 K2 C31 76.00(7) . .
O4 K2 C32 63.14(7) 2_665 .
O2 K2 C32 110.77(7) . .
O1 K2 C32 106.45(7) 2_565 .
O3 K2 C32 100.33(7) . .
C31 K2 C32 24.37(7) . .
O4 K2 C13 121.16(7) 2_665 .
O2 K2 C13 66.42(6) . .
O1 K2 C13 65.74(7) 2_565 .
O3 K2 C13 89.18(7) . .
C31 K2 C13 164.10(7) . .
C32 K2 C13 169.51(8) . .
O4 K2 C30 89.41(7) 2_665 .
O2 K2 C30 80.95(6) . .
O1 K2 C30 144.91(7) 2_565 .
O3 K2 C30 65.72(6) . .
C31 K2 C30 24.17(7) . .
C32 K2 C30 42.11(7) . .
C13 K2 C30 142.29(7) . .
O4 K2 C12 97.75(7) 2_665 .
O2 K2 C12 89.26(6) . .
O1 K2 C12 62.00(7) 2_565 .
O3 K2 C12 87.76(7) . .
C31 K2 C12 156.07(8) . .
C32 K2 C12 159.40(8) . .
C13 K2 C12 23.56(7) . .
C30 K2 C12 152.94(7) . .
O4 K2 S1 169.16(5) 2_665 .
O2 K2 S1 17.81(4) . .
O1 K2 S1 87.88(5) 2_565 .
O3 K2 S1 96.77(4) . .
C31 K2 S1 112.24(6) . .
C32 K2 S1 110.81(6) . .
C13 K2 S1 63.21(5) . .
C30 K2 S1 91.04(5) . .
C12 K2 S1 86.71(5) . .
O4 K2 K1 133.62(5) 2_665 .
O2 K2 K1 38.59(4) . .
O1 K2 K1 135.04(5) 2_565 .
O3 K2 K1 40.66(4) . .
C31 K2 K1 91.18(5) . .
C32 K2 K1 110.94(5) . .
C13 K2 K1 73.58(5) . .
C30 K2 K1 69.07(5) . .
C12 K2 K1 87.57(5) . .
S1 K2 K1 56.147(16) . .
S1 O2 K1 129.56(11) . .
S1 O2 K2 127.87(11) . .
K1 O2 K2 101.41(6) . .
N2 Si2 C43 111.78(13) . .
N2 Si2 C42 115.13(14) . .
C43 Si2 C42 107.47(15) . .
N2 Si2 C44 108.63(14) . .
C43 Si2 C44 105.37(16) . .
C42 Si2 C44 107.96(17) . .
N2 Si2 K1 48.60(8) . .
C43 Si2 K1 112.74(10) . .
C42 Si2 K1 139.80(11) . .
C44 Si2 K1 61.45(11) . .
P2 N2 Si2 133.31(15) . .
P2 N2 K1 118.34(12) . .
Si2 N2 K1 104.77(11) . .
N2 P2 C23 118.55(14) . .
N2 P2 C24 113.08(13) . .
C23 P2 C24 105.30(14) . .
N2 P2 C30 108.33(13) . .
C23 P2 C30 108.26(13) . .
C24 P2 C30 101.98(13) . .
N2 P2 K1 40.54(9) . .
C23 P2 K1 91.23(10) . .
C24 P2 K1 153.53(10) . .
C30 P2 K1 91.94(9) . .
O4 S2 O3 116.17(12) . .
O4 S2 C23 111.73(14) . .
O3 S2 C23 110.85(13) . .
O4 S2 C36 103.61(13) . .
O3 S2 C36 102.71(12) . .
C23 S2 C36 111.11(14) . .
O4 S2 K1 147.04(9) . .
O3 S2 K1 42.50(8) . .
C23 S2 K1 100.75(11) . .
C36 S2 K1 68.08(9) . .
C7 C2 C3 118.7(3) . .
C7 C2 P1 121.7(2) . .
C3 C2 P1 119.3(2) . .
C37 C38 C39 120.4(3) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C8 C13 C12 120.7(3) . .
C8 C13 K2 108.98(17) . .
C12 C13 K2 81.74(17) . .
C8 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
K2 C13 H13 79.4 . .
C18 C17 C16 119.5(3) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C12 C11 C10 120.2(3) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C14 C15 C16 120.1(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C19 C14 C15 120.0(3) . .
C19 C14 S1 119.9(2) . .
C15 C14 S1 120.0(2) . .
Si2 C44 K1 87.60(12) . .
Si2 C44 H44C 112(2) . .
K1 C44 H44C 67(2) . .
Si2 C44 H44B 112(2) . .
K1 C44 H44B 160(2) . .
H44C C44 H44B 109(3) . .
Si2 C44 H44A 108.7(17) . .
K1 C44 H44A 61.1(16) . .
H44C C44 H44A 110(3) . .
H44B C44 H44A 105(3) . .
C17 C16 C15 120.0(3) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C39 C40 C41 120.2(3) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C38 C39 C40 119.8(3) . .
C38 C39 H39 120.1 . .
C40 C39 H39 120.1 . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
S2 O3 K1 116.09(10) . .
S2 O3 K2 139.89(11) . .
K1 O3 K2 98.56(6) . .
C3 C4 C5 120.3(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
S2 O4 K2 147.20(12) . 2_665
C6 C5 C4 119.8(3) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 120.2(3) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C2 120.6(3) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C9 C8 C13 118.7(3) . .
C9 C8 P1 119.1(2) . .
C13 C8 P1 122.1(2) . .
C10 C9 C8 120.7(3) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 120.1(3) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C11 C12 C13 119.5(3) . .
C11 C12 K2 113.77(19) . .
C13 C12 K2 74.70(16) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
K2 C12 H12 82.1 . .
Si1 C21 H21A 109.5 . .
Si1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si1 C20 H20A 109.5 . .
Si1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C14 C19 C18 119.7(3) . .
C14 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C17 C18 C19 120.7(3) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
Si1 C22 H22A 109.5 . .
Si1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C33 C32 C31 120.1(3) . .
C33 C32 K2 88.36(18) . .
C31 C32 K2 73.82(16) . .
C33 C32 H32 120.7(18) . .
C31 C32 H32 119.1(18) . .
K2 C32 H32 108.3(17) . .
C32 C31 C30 120.3(3) . .
C32 C31 K2 81.81(17) . .
C30 C31 K2 84.02(17) . .
C32 C31 H31 123.9(17) . .
C30 C31 H31 115.7(17) . .
K2 C31 H31 103.6(16) . .
C35 C30 C31 119.1(3) . .
C35 C30 P2 120.3(2) . .
C31 C30 P2 120.5(2) . .
C35 C30 K2 86.91(16) . .
C31 C30 K2 71.81(16) . .
P2 C30 K2 113.98(11) . .
C28 C29 C24 121.4(3) . .
C28 C29 H29 119.3 . .
C24 C29 H29 119.3 . .
C27 C28 C29 119.6(3) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C26 C27 C28 120.1(3) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C26 C25 120.5(3) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C24 C25 C26 120.5(3) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C24 C29 117.9(3) . .
C25 C24 P2 124.3(2) . .
C29 C24 P2 117.4(2) . .
S2 C23 P2 120.09(18) . .
S2 C23 H23 121(3) . .
P2 C23 H23 119(3) . .
C34 C33 C32 119.8(3) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 120.3(3) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C30 120.3(3) . .
C34 C35 H35 119.8 . .
C30 C35 H35 119.8 . .
C41 C36 C37 119.8(3) . .
C41 C36 S2 120.8(2) . .
C37 C36 S2 119.4(2) . .
C41 C36 K1 115.22(19) . .
C37 C36 K1 73.80(17) . .
S2 C36 K1 82.34(10) . .
C38 C37 C36 120.1(3) . .
C38 C37 K1 109.5(2) . .
C36 C37 K1 82.12(17) . .
C38 C37 H37 123(2) . .
C36 C37 H37 117(2) . .
K1 C37 H37 81(2) . .
C36 C41 C40 119.7(3) . .
C36 C41 H41 120.1 . .
C40 C41 H41 120.1 . .
Si2 C42 H42A 109.5 . .
Si2 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si2 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Si2 C43 H43A 109.5 . .
Si2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
Si2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C4_1 O1_1 C1_1 108.6(3) . .
C3_1 C2_1 C1_1 102.5(3) . .
C3_1 C2_1 H2A_1 111.3 . .
C1_1 C2_1 H2A_1 111.3 . .
C3_1 C2_1 H2B_1 111.3 . .
C1_1 C2_1 H2B_1 111.3 . .
H2A_1 C2_1 H2B_1 109.2 . .
C2_1 C3_1 C4_1 103.6(3) . .
C2_1 C3_1 H3A_1 111.0 . .
C4_1 C3_1 H3A_1 111.0 . .
C2_1 C3_1 H3B_1 111.0 . .
C4_1 C3_1 H3B_1 111.0 . .
H3A_1 C3_1 H3B_1 109.0 . .
O1_1 C4_1 C3_1 106.1(3) . .
O1_1 C4_1 H4A_1 110.5 . .
C3_1 C4_1 H4A_1 110.5 . .
O1_1 C4_1 H4B_1 110.5 . .
C3_1 C4_1 H4B_1 110.5 . .
H4A_1 C4_1 H4B_1 108.7 . .
O1_1 C1_1 C2_1 106.6(3) . .
O1_1 C1_1 H1A_1 110.4 . .
C2_1 C1_1 H1A_1 110.4 . .
O1_1 C1_1 H1B_1 110.4 . .
C2_1 C1_1 H1B_1 110.4 . .
H1A_1 C1_1 H1B_1 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O2 2.611(2) .
K1 O3 2.704(2) .
K1 N2 2.817(2) .
K1 N1 2.843(2) .
K1 C44 3.192(4) .
K1 C37 3.262(3) .
K1 C36 3.365(3) .
K1 S2 3.5948(9) .
K1 Si2 3.6310(10) .
K1 P1 3.6367(9) .
K1 S1 3.7161(10) .
K1 P2 3.8144(10) .
K1 H44C 2.94(4) .
K1 H44A 2.84(3) .
O1 S1 1.446(2) .
O1 K2 2.703(2) 2_565
Si1 N1 1.691(2) .
Si1 C22 1.864(3) .
Si1 C20 1.866(3) .
Si1 C21 1.867(3) .
N1 P1 1.569(2) .
P1 C1 1.728(3) .
P1 C2 1.820(3) .
P1 C8 1.823(3) .
S1 O2 1.4602(19) .
S1 C1 1.637(3) .
S1 C14 1.787(3) .
S1 K2 3.7678(9) .
C1 H1 0.84(3) .
K2 O4 2.593(2) 2_665
K2 O2 2.6907(19) .
K2 O1 2.703(2) 2_565
K2 O3 2.711(2) .
K2 C31 3.223(3) .
K2 C32 3.321(3) .
K2 C13 3.354(3) .
K2 C30 3.374(3) .
K2 C12 3.441(3) .
Si2 N2 1.683(2) .
Si2 C43 1.855(3) .
Si2 C42 1.867(3) .
Si2 C44 1.869(4) .
N2 P2 1.562(2) .
P2 C23 1.726(3) .
P2 C24 1.813(3) .
P2 C30 1.820(3) .
S2 O4 1.444(2) .
S2 O3 1.462(2) .
S2 C23 1.639(3) .
S2 C36 1.790(3) .
C2 C7 1.385(4) .
C2 C3 1.392(4) .
C38 C37 1.364(5) .
C38 C39 1.375(5) .
C38 H38 0.9500 .
C13 C8 1.384(4) .
C13 C12 1.390(4) .
C13 H13 0.9500 .
C17 C18 1.365(5) .
C17 C16 1.380(5) .
C17 H17 0.9500 .
C11 C12 1.375(4) .
C11 C10 1.376(5) .
C11 H11 0.9500 .
C15 C14 1.374(4) .
C15 C16 1.382(5) .
C15 H15 0.9500 .
C14 C19 1.370(4) .
C44 H44C 0.99(4) .
C44 H44B 0.98(4) .
C44 H44A 1.02(3) .
C16 H16 0.9500 .
C40 C39 1.378(5) .
C40 C41 1.379(4) .
C40 H40 0.9500 .
C39 H39 0.9500 .
C3 C4 1.374(4) .
C3 H3 0.9500 .
C4 C5 1.381(4) .
C4 H4 0.9500 .
O4 K2 2.593(2) 2_665
C5 C6 1.372(4) .
C5 H5 0.9500 .
C6 C7 1.380(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.382(4) .
C9 C10 1.380(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C12 H12 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C19 C18 1.385(4) .
C19 H19 0.9500 .
C18 H18 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C32 C33 1.381(4) .
C32 C31 1.385(4) .
C32 H32 1.01(3) .
C31 C30 1.389(4) .
C31 H31 0.95(3) .
C30 C35 1.389(4) .
C29 C28 1.378(4) .
C29 C24 1.386(4) .
C29 H29 0.9500 .
C28 C27 1.373(5) .
C28 H28 0.9500 .
C27 C26 1.359(5) .
C27 H27 0.9500 .
C26 C25 1.385(5) .
C26 H26 0.9500 .
C25 C24 1.384(4) .
C25 H25 0.9500 .
C23 H23 0.79(4) .
C33 C34 1.378(4) .
C33 H33 0.9500 .
C34 C35 1.384(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C41 1.377(4) .
C36 C37 1.386(4) .
C37 H37 0.89(3) .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
O1_1 C4_1 1.428(4) .
O1_1 C1_1 1.435(4) .
C2_1 C3_1 1.478(5) .
C2_1 C1_1 1.522(5) .
C2_1 H2A_1 0.9900 .
C2_1 H2B_1 0.9900 .
C3_1 C4_1 1.487(5) .
C3_1 H3A_1 0.9900 .
C3_1 H3B_1 0.9900 .
C4_1 H4A_1 0.9900 .
C4_1 H4B_1 0.9900 .
C1_1 H1A_1 0.9900 .
C1_1 H1B_1 0.9900 .
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
C22 Si1 N1 P1 -160.8(2) . . . .
C20 Si1 N1 P1 80.0(2) . . . .
C21 Si1 N1 P1 -41.6(3) . . . .
K1 Si1 N1 P1 -177.4(3) . . . .
C22 Si1 N1 K1 16.64(17) . . . .
C20 Si1 N1 K1 -102.56(15) . . . .
C21 Si1 N1 K1 135.84(14) . . . .
Si1 N1 P1 C1 -114.3(2) . . . .
K1 N1 P1 C1 68.09(16) . . . .
Si1 N1 P1 C2 6.9(3) . . . .
K1 N1 P1 C2 -170.74(11) . . . .
Si1 N1 P1 C8 121.1(2) . . . .
K1 N1 P1 C8 -56.51(14) . . . .
Si1 N1 P1 K1 177.6(3) . . . .
K2 O1 S1 O2 -113.95(16) 2_565 . . .
K2 O1 S1 C1 11.9(2) 2_565 . . .
K2 O1 S1 C14 133.26(16) 2_565 . . .
K2 O1 S1 K1 -127.80(12) 2_565 . . .
K2 O1 S1 K2 -98.15(14) 2_565 . . .
O1 S1 C1 P1 -150.77(17) . . . .
O2 S1 C1 P1 -21.6(2) . . . .
C14 S1 C1 P1 92.3(2) . . . .
K1 S1 C1 P1 8.25(18) . . . .
K2 S1 C1 P1 -58.1(2) . . . .
N1 P1 C1 S1 -52.4(2) . . . .
C2 P1 C1 S1 -178.88(18) . . . .
C8 P1 C1 S1 71.2(2) . . . .
K1 P1 C1 S1 -8.45(19) . . . .
O1 S1 O2 K1 -165.87(12) . . . .
C1 S1 O2 K1 66.34(17) . . . .
C14 S1 O2 K1 -52.78(16) . . . .
K2 S1 O2 K1 165.4(2) . . . .
O1 S1 O2 K2 28.73(17) . . . .
C1 S1 O2 K2 -99.06(16) . . . .
C14 S1 O2 K2 141.82(14) . . . .
K1 S1 O2 K2 -165.4(2) . . . .
C43 Si2 N2 P2 -100.9(2) . . . .
C42 Si2 N2 P2 22.1(3) . . . .
C44 Si2 N2 P2 143.2(2) . . . .
K1 Si2 N2 P2 157.4(3) . . . .
C43 Si2 N2 K1 101.69(13) . . . .
C42 Si2 N2 K1 -135.32(13) . . . .
C44 Si2 N2 K1 -14.16(17) . . . .
Si2 N2 P2 C23 -101.8(2) . . . .
K1 N2 P2 C23 53.21(18) . . . .
Si2 N2 P2 C24 22.1(3) . . . .
K1 N2 P2 C24 177.16(12) . . . .
Si2 N2 P2 C30 134.4(2) . . . .
K1 N2 P2 C30 -70.57(15) . . . .
Si2 N2 P2 K1 -155.0(3) . . . .
N1 P1 C2 C7 93.0(3) . . . .
C1 P1 C2 C7 -136.7(2) . . . .
C8 P1 C2 C7 -23.1(3) . . . .
K1 P1 C2 C7 72.4(4) . . . .
N1 P1 C2 C3 -79.9(3) . . . .
C1 P1 C2 C3 50.5(3) . . . .
C8 P1 C2 C3 164.1(2) . . . .
K1 P1 C2 C3 -100.5(3) . . . .
C16 C15 C14 C19 0.3(5) . . . .
C16 C15 C14 S1 177.9(3) . . . .
O1 S1 C14 C19 -147.6(3) . . . .
O2 S1 C14 C19 91.5(3) . . . .
C1 S1 C14 C19 -25.7(3) . . . .
K1 S1 C14 C19 65.8(2) . . . .
K2 S1 C14 C19 118.0(2) . . . .
O1 S1 C14 C15 34.8(3) . . . .
O2 S1 C14 C15 -86.1(3) . . . .
C1 S1 C14 C15 156.7(3) . . . .
K1 S1 C14 C15 -111.9(3) . . . .
K2 S1 C14 C15 -59.6(3) . . . .
N2 Si2 C44 K1 12.06(14) . . . .
C43 Si2 C44 K1 -107.86(12) . . . .
C42 Si2 C44 K1 137.53(12) . . . .
C18 C17 C16 C15 -2.7(6) . . . .
C14 C15 C16 C17 1.7(6) . . . .
C37 C38 C39 C40 -0.2(5) . . . .
C41 C40 C39 C38 -0.6(5) . . . .
C7 C2 C3 C4 -0.3(4) . . . .
P1 C2 C3 C4 172.8(2) . . . .
O4 S2 O3 K1 -147.95(11) . . . .
C23 S2 O3 K1 83.10(15) . . . .
C36 S2 O3 K1 -35.65(14) . . . .
O4 S2 O3 K2 65.1(2) . . . .
C23 S2 O3 K2 -63.8(2) . . . .
C36 S2 O3 K2 177.40(16) . . . .
K1 S2 O3 K2 -146.9(2) . . . .
C2 C3 C4 C5 -0.2(5) . . . .
O3 S2 O4 K2 -111.3(2) . . . 2_665
C23 S2 O4 K2 17.2(3) . . . 2_665
C36 S2 O4 K2 136.9(2) . . . 2_665
K1 S2 O4 K2 -152.52(12) . . . 2_665
C3 C4 C5 C6 0.6(5) . . . .
C4 C5 C6 C7 -0.6(5) . . . .
C5 C6 C7 C2 0.1(5) . . . .
C3 C2 C7 C6 0.3(4) . . . .
P1 C2 C7 C6 -172.5(2) . . . .
C12 C13 C8 C9 0.6(4) . . . .
K2 C13 C8 C9 92.2(3) . . . .
C12 C13 C8 P1 177.9(2) . . . .
K2 C13 C8 P1 -90.5(2) . . . .
N1 P1 C8 C9 -33.4(3) . . . .
C1 P1 C8 C9 -164.2(2) . . . .
C2 P1 C8 C9 86.9(2) . . . .
K1 P1 C8 C9 -72.8(2) . . . .
N1 P1 C8 C13 149.2(2) . . . .
C1 P1 C8 C13 18.4(3) . . . .
C2 P1 C8 C13 -90.4(2) . . . .
K1 P1 C8 C13 109.8(2) . . . .
C13 C8 C9 C10 0.9(4) . . . .
P1 C8 C9 C10 -176.5(2) . . . .
C12 C11 C10 C9 0.0(5) . . . .
C8 C9 C10 C11 -1.2(5) . . . .
C10 C11 C12 C13 1.5(4) . . . .
C10 C11 C12 K2 -83.9(3) . . . .
C8 C13 C12 C11 -1.8(4) . . . .
K2 C13 C12 C11 -109.0(3) . . . .
C8 C13 C12 K2 107.2(3) . . . .
C15 C14 C19 C18 -1.2(5) . . . .
S1 C14 C19 C18 -178.8(3) . . . .
C16 C17 C18 C19 1.8(6) . . . .
C14 C19 C18 C17 0.1(6) . . . .
C33 C32 C31 C30 -0.2(4) . . . .
K2 C32 C31 C30 78.1(2) . . . .
C33 C32 C31 K2 -78.3(3) . . . .
C32 C31 C30 C35 -1.2(4) . . . .
K2 C31 C30 C35 75.7(2) . . . .
C32 C31 C30 P2 175.5(2) . . . .
K2 C31 C30 P2 -107.63(18) . . . .
C32 C31 C30 K2 -76.9(2) . . . .
N2 P2 C30 C35 -24.0(3) . . . .
C23 P2 C30 C35 -153.8(2) . . . .
C24 P2 C30 C35 95.5(2) . . . .
K1 P2 C30 C35 -61.9(2) . . . .
N2 P2 C30 C31 159.3(2) . . . .
C23 P2 C30 C31 29.5(3) . . . .
C24 P2 C30 C31 -81.2(2) . . . .
K1 P2 C30 C31 121.5(2) . . . .
N2 P2 C30 K2 77.01(14) . . . .
C23 P2 C30 K2 -52.75(16) . . . .
C24 P2 C30 K2 -163.48(12) . . . .
K1 P2 C30 K2 39.18(10) . . . .
C24 C29 C28 C27 0.8(5) . . . .
C29 C28 C27 C26 -0.3(6) . . . .
C28 C27 C26 C25 -0.8(6) . . . .
C27 C26 C25 C24 1.4(6) . . . .
C26 C25 C24 C29 -0.9(5) . . . .
C26 C25 C24 P2 171.5(3) . . . .
C28 C29 C24 C25 -0.2(5) . . . .
C28 C29 C24 P2 -173.1(2) . . . .
N2 P2 C24 C25 -110.4(3) . . . .
C23 P2 C24 C25 20.5(3) . . . .
C30 P2 C24 C25 133.5(3) . . . .
K1 P2 C24 C25 -106.3(3) . . . .
N2 P2 C24 C29 62.0(3) . . . .
C23 P2 C24 C29 -167.0(2) . . . .
C30 P2 C24 C29 -54.1(3) . . . .
K1 P2 C24 C29 66.2(3) . . . .
O4 S2 C23 P2 -160.38(16) . . . .
O3 S2 C23 P2 -29.1(2) . . . .
C36 S2 C23 P2 84.5(2) . . . .
K1 S2 C23 P2 13.96(19) . . . .
N2 P2 C23 S2 -44.3(2) . . . .
C24 P2 C23 S2 -171.99(17) . . . .
C30 P2 C23 S2 79.5(2) . . . .
K1 P2 C23 S2 -12.91(18) . . . .
C31 C32 C33 C34 1.3(4) . . . .
K2 C32 C33 C34 -68.9(3) . . . .
C32 C33 C34 C35 -1.0(5) . . . .
C33 C34 C35 C30 -0.4(4) . . . .
C31 C30 C35 C34 1.5(4) . . . .
P2 C30 C35 C34 -175.2(2) . . . .
K2 C30 C35 C34 68.7(3) . . . .
O4 S2 C36 C41 -98.7(2) . . . .
O3 S2 C36 C41 140.0(2) . . . .
C23 S2 C36 C41 21.4(3) . . . .
K1 S2 C36 C41 114.9(2) . . . .
O4 S2 C36 C37 79.9(3) . . . .
O3 S2 C36 C37 -41.4(3) . . . .
C23 S2 C36 C37 -159.9(2) . . . .
K1 S2 C36 C37 -66.5(2) . . . .
O4 S2 C36 K1 146.43(9) . . . .
O3 S2 C36 K1 25.11(10) . . . .
C23 S2 C36 K1 -93.46(13) . . . .
C39 C38 C37 C36 1.6(5) . . . .
C39 C38 C37 K1 93.7(3) . . . .
C41 C36 C37 C38 -2.2(5) . . . .
S2 C36 C37 C38 179.2(2) . . . .
K1 C36 C37 C38 108.0(3) . . . .
C41 C36 C37 K1 -110.2(3) . . . .
S2 C36 C37 K1 71.15(19) . . . .
C37 C36 C41 C40 1.4(5) . . . .
S2 C36 C41 C40 -180.0(2) . . . .
K1 C36 C41 C40 -83.7(3) . . . .
C39 C40 C41 C36 0.0(5) . . . .
C1_1 C2_1 C3_1 C4_1 34.5(4) . . . .
C1_1 O1_1 C4_1 C3_1 18.1(4) . . . .
C2_1 C3_1 C4_1 O1_1 -33.4(4) . . . .
C4_1 O1_1 C1_1 C2_1 4.0(4) . . . .
C3_1 C2_1 C1_1 O1_1 -24.3(4) . . . .
